For BMRB entry 19261: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 118.269 3.528 RESID 2 (I): C 175.076 175.076 174.374 0.702 RESID 2 (I): CA 60.065 60.065 58.577 1.488 RESID 2 (I): CB 36.922 36.922 39.859 -2.937 RESID 2 (I): H 8.833 8.833 8.088 0.745 RESID 3 (V): N 123.386 123.386 124.080 -0.694 RESID 3 (V): C 173.600 173.600 174.003 -0.403 RESID 3 (V): CA 58.889 58.889 60.273 -1.385 RESID 3 (V): CB 34.329 34.329 36.311 -1.982 RESID 3 (V): H 8.866 8.866 8.968 -0.102 RESID 4 (Q): N 122.509 122.509 122.065 0.444 RESID 4 (Q): C 176.878 176.878 176.154 0.724 RESID 4 (Q): CA 54.598 54.598 54.489 0.109 RESID 4 (Q): CB 29.830 29.830 30.493 -0.663 RESID 4 (Q): H 8.295 8.295 8.491 -0.196 RESID 5 (N): N 124.919 124.919 123.113 1.806 RESID 5 (N): C 177.265 177.265 177.313 -0.048 RESID 5 (N): CA 50.735 50.735 53.453 -2.718 RESID 5 (N): CB 38.044 38.044 38.940 -0.896 RESID 5 (N): H 8.826 8.826 8.919 -0.093 RESID 6 (L): N 119.054 119.054 123.013 -3.959 RESID 6 (L): C 178.117 178.117 177.101 1.016 RESID 6 (L): CA 57.091 57.091 57.454 -0.363 RESID 6 (L): CB 40.486 40.486 41.517 -1.031 RESID 6 (L): H 8.122 8.122 8.661 -0.539 RESID 7 (Q): N 116.418 116.418 117.049 -0.631 RESID 7 (Q): C 176.219 176.219 176.187 0.032 RESID 7 (Q): CA 55.744 55.744 55.648 0.096 RESID 7 (Q): CB 27.704 27.704 28.362 -0.658 RESID 7 (Q): H 7.508 7.508 7.924 -0.416 RESID 8 (G): N 108.195 108.195 106.088 2.107 RESID 8 (G): C 174.173 174.173 173.575 0.598 RESID 8 (G): CA 44.989 44.989 44.965 0.024 RESID 8 (G): H 8.030 8.030 7.687 0.343 RESID 9 (Q): N 120.479 120.479 119.516 0.963 RESID 9 (Q): C 175.131 175.131 175.363 -0.232 RESID 9 (Q): CA 53.889 53.889 55.283 -1.394 RESID 9 (Q): CB 28.735 28.735 29.570 -0.835 RESID 9 (Q): H 7.856 7.856 8.021 -0.165 RESID 10 (M): N 121.290 121.290 124.255 -2.965 RESID 10 (M): C 175.928 175.928 175.695 0.233 RESID 10 (M): CA 53.759 53.759 55.335 -1.576 RESID 10 (M): CB 30.347 30.347 31.673 -1.326 RESID 10 (M): H 8.403 8.403 8.530 -0.127 RESID 11 (V): N 120.364 120.364 121.445 -1.081 RESID 11 (V): C 174.208 174.208 173.744 0.464 RESID 11 (V): CA 59.235 59.235 58.544 0.691 RESID 11 (V): CB 34.606 34.606 36.624 -2.018 RESID 11 (V): H 9.036 9.036 8.756 0.280 RESID 12 (H): N 121.877 121.877 123.534 -1.657 RESID 12 (H): CA 56.827 56.827 56.438 0.389 RESID 12 (H): CB 31.713 31.713 30.668 1.045 RESID 12 (H): H 8.642 8.642 8.694 -0.052 RESID 13 (Q): N 126.102 126.102 126.750 -0.648 RESID 13 (Q): C 173.703 173.703 174.363 -0.660 RESID 13 (Q): CA 53.626 53.626 54.351 -0.725 RESID 13 (Q): CB 31.524 31.524 30.874 0.650 RESID 13 (Q): H 7.905 7.905 7.970 -0.065 RESID 14 (A): N 125.798 125.798 126.271 -0.473 RESID 14 (A): C 178.115 178.115 177.865 0.250 RESID 14 (A): CA 51.739 51.739 52.264 -0.525 RESID 14 (A): CB 18.009 18.009 19.608 -1.599 RESID 14 (A): H 8.248 8.248 8.404 -0.156 RESID 15 (I): N 121.853 121.853 122.430 -0.577 RESID 15 (I): C 174.670 174.670 176.805 -2.135 RESID 15 (I): CA 61.604 61.604 61.091 0.513 RESID 15 (I): CB 37.613 37.613 37.362 0.251 RESID 15 (I): H 8.207 8.207 8.514 -0.307 RESID 16 (S): N 123.681 123.681 123.444 0.237 RESID 16 (S): C 174.298 174.298 174.194 0.104 RESID 16 (S): CA 55.823 55.823 57.382 -1.559 RESID 16 (S): CB 63.057 63.057 63.663 -0.606 RESID 16 (S): H 8.391 8.391 8.440 -0.049 RESID 17 (P): C 178.827 178.827 178.372 0.455 RESID 17 (P): CA 65.038 65.038 65.458 -0.420 RESID 17 (P): CB 31.142 31.142 31.882 -0.740 RESID 18 (R): N 116.467 116.467 117.297 -0.830 RESID 18 (R): C 179.351 179.351 178.628 0.723 RESID 18 (R): CA 58.853 58.853 59.882 -1.029 RESID 18 (R): CB 28.926 28.926 29.927 -1.001 RESID 18 (R): H 7.914 7.914 8.638 -0.724 RESID 19 (T): N 119.838 119.838 118.510 1.328 RESID 19 (T): C 175.796 175.796 176.457 -0.661 RESID 19 (T): CA 65.919 65.919 66.591 -0.672 RESID 19 (T): CB 67.762 67.762 68.624 -0.862 RESID 19 (T): H 7.620 7.620 7.346 0.274 RESID 20 (L): N 121.383 121.383 122.830 -1.447 RESID 20 (L): C 178.591 178.591 178.392 0.199 RESID 20 (L): CA 57.802 57.802 58.293 -0.491 RESID 20 (L): CB 40.426 40.426 41.878 -1.452 RESID 20 (L): H 7.963 7.963 8.490 -0.527 RESID 21 (N): N 116.284 116.284 117.675 -1.391 RESID 21 (N): C 177.526 177.526 177.639 -0.113 RESID 21 (N): CA 55.679 55.679 55.947 -0.268 RESID 21 (N): CB 37.657 37.657 38.143 -0.486 RESID 21 (N): H 8.518 8.518 8.349 0.169 RESID 22 (A): N 122.464 122.464 123.418 -0.954 RESID 22 (A): CA 54.486 54.486 55.185 -0.699 RESID 22 (A): CB 17.409 17.409 18.137 -0.728 RESID 22 (A): H 7.686 7.686 7.951 -0.265 RESID 23 (W): C 175.906 175.906 178.087 -2.181 RESID 23 (W): CA 58.118 58.118 60.002 -1.884 RESID 24 (V): N 118.364 118.364 119.487 -1.123 RESID 24 (V): C 178.306 178.306 177.468 0.838 RESID 24 (V): CA 66.121 66.121 65.791 0.330 RESID 24 (V): CB 30.675 30.675 31.802 -1.127 RESID 24 (V): H 8.211 8.211 8.204 0.007 RESID 25 (K): N 118.058 118.058 120.514 -2.456 RESID 25 (K): C 178.704 178.704 178.510 0.194 RESID 25 (K): CA 58.386 58.386 58.319 0.067 RESID 25 (K): CB 30.792 30.792 31.770 -0.978 RESID 25 (K): H 7.664 7.664 7.539 0.125 RESID 26 (V): C 177.469 177.469 177.941 -0.472 RESID 26 (V): CA 65.601 65.601 66.846 -1.245 RESID 27 (V): N 120.450 120.450 119.074 1.376 RESID 27 (V): C 179.017 179.017 177.756 1.261 RESID 27 (V): CA 65.332 65.332 66.251 -0.920 RESID 27 (V): H 7.267 7.267 7.352 -0.085 RESID 28 (E): N 120.013 120.013 118.958 1.055 RESID 28 (E): C 178.548 178.548 179.326 -0.778 RESID 28 (E): CA 58.829 58.829 59.436 -0.607 RESID 28 (E): CB 28.996 28.996 29.569 -0.573 RESID 28 (E): H 8.152 8.152 7.545 0.607 RESID 29 (E): N 116.341 116.341 117.800 -1.459 RESID 29 (E): C 178.425 178.425 178.597 -0.172 RESID 29 (E): CA 58.074 58.074 57.779 0.295 RESID 29 (E): CB 29.963 29.963 30.306 -0.343 RESID 29 (E): H 8.016 8.016 8.054 -0.038 RESID 30 (K): N 115.917 115.917 119.705 -3.788 RESID 30 (K): C 176.723 176.723 175.688 1.035 RESID 30 (K): CA 54.979 54.979 53.963 1.016 RESID 30 (K): CB 31.428 31.428 30.117 1.311 RESID 30 (K): H 8.305 8.305 8.282 0.023 RESID 31 (A): N 123.568 123.568 123.639 -0.071 RESID 31 (A): C 174.002 174.002 176.841 -2.839 RESID 31 (A): CA 52.659 52.659 54.493 -1.834 RESID 31 (A): CB 16.561 16.561 18.478 -1.917 RESID 31 (A): H 7.776 7.776 7.352 0.424 RESID 32 (F): N 113.734 113.734 115.988 -2.254 RESID 32 (F): C 174.655 174.655 174.680 -0.025 RESID 32 (F): CA 57.609 57.609 56.244 1.365 RESID 32 (F): CB 36.684 36.684 38.472 -1.788 RESID 32 (F): H 7.165 7.165 8.246 -1.081 RESID 33 (S): N 114.771 114.771 118.007 -3.236 RESID 33 (S): C 173.330 173.330 174.639 -1.309 RESID 33 (S): CA 56.575 56.575 55.784 0.791 RESID 33 (S): CB 62.710 62.710 64.040 -1.330 RESID 33 (S): H 7.103 7.103 7.560 -0.457 RESID 34 (P): C 178.587 178.587 178.038 0.549 RESID 34 (P): CA 65.758 65.758 65.220 0.538 RESID 34 (P): CB 30.853 30.853 31.697 -0.844 RESID 35 (E): N 116.146 116.146 117.711 -1.565 RESID 35 (E): C 177.344 177.344 178.675 -1.331 RESID 35 (E): CA 58.325 58.325 58.693 -0.368 RESID 35 (E): CB 28.896 28.896 28.918 -0.022 RESID 35 (E): H 8.524 8.524 7.837 0.687 RESID 36 (V): N 117.234 117.234 119.926 -2.692 RESID 36 (V): C 176.812 176.812 177.731 -0.919 RESID 36 (V): CA 64.662 64.662 66.112 -1.450 RESID 36 (V): CB 30.815 30.815 31.699 -0.884 RESID 36 (V): H 8.182 8.182 7.962 0.220 RESID 37 (I): N 119.576 119.576 120.447 -0.871 RESID 37 (I): C 175.364 175.364 174.961 0.403 RESID 37 (I): CA 67.294 67.294 67.114 0.180 RESID 37 (I): CB 34.073 34.073 35.546 -1.473 RESID 37 (I): H 7.438 7.438 7.528 -0.090 RESID 38 (P): C 180.208 180.208 178.927 1.281 RESID 38 (P): CA 64.949 64.949 66.026 -1.077 RESID 38 (P): CB 29.647 29.647 31.385 -1.738 RESID 39 (M): N 116.366 116.366 116.984 -0.618 RESID 39 (M): C 177.328 177.328 178.506 -1.178 RESID 39 (M): CA 57.774 57.774 57.780 -0.006 RESID 39 (M): CB 31.107 31.107 31.899 -0.792 RESID 39 (M): H 7.018 7.018 7.570 -0.552 RESID 40 (F): N 120.980 120.980 121.133 -0.153 RESID 40 (F): C 178.739 178.739 177.600 1.139 RESID 40 (F): CA 61.458 61.458 61.448 0.010 RESID 40 (F): CB 37.615 37.615 38.779 -1.164 RESID 40 (F): H 8.748 8.748 9.028 -0.280 RESID 41 (S): N 114.837 114.837 114.941 -0.104 RESID 41 (S): C 175.784 175.784 176.287 -0.503 RESID 41 (S): CA 61.979 61.979 61.415 0.564 RESID 41 (S): H 8.327 8.327 8.079 0.248 RESID 42 (A): N 122.409 122.409 123.827 -1.418 RESID 42 (A): C 180.423 180.423 180.384 0.039 RESID 42 (A): CA 54.191 54.191 54.682 -0.491 RESID 42 (A): CB 17.418 17.418 18.674 -1.256 RESID 42 (A): H 7.703 7.703 7.509 0.194 RESID 43 (L): C 176.663 176.663 178.215 -1.552 RESID 43 (L): CA 55.701 55.701 56.855 -1.154 RESID 44 (S): N 109.630 109.630 112.172 -2.542 RESID 44 (S): C 174.789 174.789 173.366 1.423 RESID 44 (S): CA 57.060 57.060 57.275 -0.215 RESID 44 (S): CB 62.801 62.801 62.277 0.524 RESID 44 (S): H 7.083 7.083 7.513 -0.430 RESID 45 (E): N 125.573 125.573 122.630 2.943 RESID 45 (E): C 178.209 178.209 177.778 0.431 RESID 45 (E): CA 57.828 57.828 57.704 0.124 RESID 45 (E): CB 28.286 28.286 29.603 -1.317 RESID 45 (E): H 7.005 7.005 7.156 -0.151 RESID 46 (G): N 115.883 115.883 112.241 3.642 RESID 46 (G): C 174.335 174.335 173.730 0.605 RESID 46 (G): CA 45.438 45.438 45.249 0.189 RESID 46 (G): H 9.218 9.218 8.559 0.659 RESID 47 (A): N 120.289 120.289 124.790 -4.501 RESID 47 (A): C 178.457 178.457 177.208 1.249 RESID 47 (A): CA 52.699 52.699 52.047 0.652 RESID 47 (A): CB 19.300 19.300 19.455 -0.155 RESID 47 (A): H 7.425 7.425 7.485 -0.060 RESID 48 (T): N 109.456 109.456 115.982 -6.526 RESID 48 (T): C 174.625 174.625 174.755 -0.130 RESID 48 (T): CA 59.497 59.497 60.231 -0.734 RESID 48 (T): CB 68.913 68.913 68.507 0.406 RESID 48 (T): H 8.714 8.714 8.046 0.668 RESID 49 (P): C 176.943 176.943 178.467 -1.524 RESID 49 (P): CA 66.751 66.751 66.326 0.425 RESID 49 (P): CB 29.736 29.736 31.676 -1.940 RESID 50 (Q): N 116.430 116.430 117.390 -0.960 RESID 50 (Q): C 178.919 178.919 177.820 1.099 RESID 50 (Q): CA 59.693 59.693 59.023 0.671 RESID 50 (Q): CB 28.084 28.084 27.972 0.112 RESID 50 (Q): H 8.343 8.343 8.368 -0.025 RESID 51 (D): N 120.777 120.777 120.620 0.157 RESID 51 (D): C 178.224 178.224 179.083 -0.859 RESID 51 (D): CA 57.243 57.243 57.368 -0.125 RESID 51 (D): CB 40.659 40.659 40.537 0.122 RESID 51 (D): H 7.911 7.911 7.713 0.198 RESID 52 (L): N 120.348 120.348 119.024 1.324 RESID 52 (L): C 178.982 178.982 178.807 0.175 RESID 52 (L): CA 57.719 57.719 58.215 -0.496 RESID 52 (L): CB 39.370 39.370 41.807 -2.437 RESID 52 (L): H 8.047 8.047 8.367 -0.320 RESID 53 (N): N 118.184 118.184 117.356 0.828 RESID 53 (N): C 178.149 178.149 177.480 0.669 RESID 53 (N): CA 56.040 56.040 55.870 0.170 RESID 53 (N): CB 36.716 36.716 37.342 -0.626 RESID 53 (N): H 8.598 8.598 8.452 0.146 RESID 54 (T): N 120.221 120.221 118.421 1.800 RESID 54 (T): C 177.093 177.093 176.803 0.290 RESID 54 (T): CA 66.747 66.747 66.822 -0.075 RESID 54 (T): CB 67.605 67.605 68.632 -1.027 RESID 54 (T): H 8.376 8.376 8.008 0.368 RESID 55 (M): N 120.351 120.351 119.508 0.843 RESID 55 (M): C 179.471 179.471 178.647 0.824 RESID 55 (M): CA 59.922 59.922 57.242 2.680 RESID 55 (M): CB 32.091 32.091 31.525 0.566 RESID 55 (M): H 7.899 7.899 7.999 -0.100 RESID 56 (L): N 121.056 121.056 120.265 0.791 RESID 56 (L): C 178.977 178.977 179.593 -0.616 RESID 56 (L): CA 57.792 57.792 57.788 0.004 RESID 56 (L): CB 40.223 40.223 41.302 -1.079 RESID 56 (L): H 8.531 8.531 8.052 0.479 RESID 57 (N): N 116.462 116.462 118.227 -1.765 RESID 57 (N): C 177.102 177.102 178.127 -1.025 RESID 57 (N): CA 54.773 54.773 56.422 -1.649 RESID 57 (N): CB 37.592 37.592 38.610 -1.018 RESID 57 (N): H 8.376 8.376 8.604 -0.228 RESID 58 (T): N 111.759 111.759 115.855 -4.096 RESID 58 (T): C 174.958 174.958 175.528 -0.570 RESID 58 (T): CA 63.640 63.640 65.434 -1.794 RESID 58 (T): CB 69.069 69.069 69.427 -0.358 RESID 58 (T): H 7.485 7.485 7.779 -0.294 RESID 59 (V): N 120.111 120.111 116.122 3.989 RESID 59 (V): C 175.994 175.994 176.123 -0.129 RESID 59 (V): CA 62.564 62.564 59.736 2.828 RESID 59 (V): CB 30.523 30.523 30.767 -0.244 RESID 59 (V): H 7.304 7.304 7.546 -0.242 RESID 60 (G): N 113.268 113.268 111.078 2.190 RESID 60 (G): C 174.472 174.472 175.217 -0.745 RESID 60 (G): CA 44.892 44.892 47.160 -2.268 RESID 60 (G): H 8.192 8.192 7.458 0.734 RESID 61 (G): N 108.982 108.982 107.900 1.082 RESID 61 (G): C 173.931 173.931 175.301 -1.370 RESID 61 (G): CA 44.891 44.891 45.835 -0.944 RESID 61 (G): H 8.208 8.208 8.248 -0.040 RESID 62 (H): N 119.366 119.366 122.182 -2.816 RESID 62 (H): CA 55.375 55.375 55.698 -0.323 RESID 62 (H): CB 28.338 28.338 27.777 0.561 RESID 62 (H): H 8.250 8.250 7.598 0.652 RESID 63 (Q): N 120.109 120.109 124.260 -4.151 RESID 63 (Q): C 178.616 178.616 177.524 1.092 RESID 63 (Q): CA 60.120 60.120 59.686 0.434 RESID 63 (Q): CB 27.520 27.520 28.877 -1.357 RESID 63 (Q): H 8.314 8.314 7.926 0.388 RESID 64 (A): N 122.074 122.074 122.038 0.036 RESID 64 (A): C 180.645 180.645 178.915 1.730 RESID 64 (A): CA 54.781 54.781 54.807 -0.026 RESID 64 (A): CB 16.830 16.830 18.035 -1.205 RESID 64 (A): H 8.641 8.641 8.454 0.187 RESID 65 (A): N 122.037 122.037 120.630 1.407 RESID 65 (A): C 179.165 179.165 178.967 0.198 RESID 65 (A): CA 54.300 54.300 54.690 -0.390 RESID 65 (A): CB 17.403 17.403 18.310 -0.907 RESID 65 (A): H 7.947 7.947 7.875 0.073 RESID 66 (M): N 115.905 115.905 119.064 -3.159 RESID 66 (M): C 179.427 179.427 178.115 1.312 RESID 66 (M): CA 56.210 56.210 58.140 -1.930 RESID 66 (M): CB 29.680 29.680 31.905 -2.225 RESID 66 (M): H 8.328 8.328 8.470 -0.142 RESID 67 (Q): N 120.620 120.620 119.331 1.289 RESID 67 (Q): C 178.381 178.381 178.340 0.041 RESID 67 (Q): CA 58.494 58.494 59.201 -0.707 RESID 67 (Q): CB 26.902 26.902 28.624 -1.722 RESID 67 (Q): H 8.177 8.177 8.166 0.011 RESID 68 (M): N 119.708 119.708 118.725 0.983 RESID 68 (M): C 179.669 179.669 178.919 0.750 RESID 68 (M): CA 58.422 58.422 59.425 -1.003 RESID 68 (M): CB 31.717 31.717 32.695 -0.978 RESID 68 (M): H 7.565 7.565 7.706 -0.141 RESID 69 (L): N 123.233 123.233 119.841 3.392 RESID 69 (L): C 178.454 178.454 178.794 -0.340 RESID 69 (L): CA 58.509 58.509 57.972 0.537 RESID 69 (L): CB 40.712 40.712 41.243 -0.531 RESID 69 (L): H 8.292 8.292 8.395 -0.103 RESID 70 (K): N 119.545 119.545 120.416 -0.871 RESID 70 (K): C 178.891 178.891 178.709 0.182 RESID 70 (K): CA 59.369 59.369 60.343 -0.974 RESID 70 (K): CB 30.800 30.800 32.315 -1.515 RESID 70 (K): H 8.309 8.309 8.385 -0.076 RESID 71 (E): N 119.052 119.052 118.044 1.008 RESID 71 (E): C 179.463 179.463 179.528 -0.065 RESID 71 (E): CA 59.085 59.085 59.293 -0.208 RESID 71 (E): CB 28.395 28.395 29.577 -1.182 RESID 71 (E): H 8.167 8.167 7.956 0.211 RESID 72 (T): N 117.959 117.959 116.663 1.296 RESID 72 (T): C 175.916 175.916 176.357 -0.441 RESID 72 (T): CA 66.929 66.929 67.187 -0.258 RESID 72 (T): CB 68.245 68.245 68.713 -0.468 RESID 72 (T): H 7.798 7.798 7.709 0.089 RESID 73 (I): N 122.304 122.304 121.936 0.368 RESID 73 (I): C 176.862 176.862 177.559 -0.697 RESID 73 (I): CA 65.578 65.578 65.739 -0.161 RESID 73 (I): CB 37.005 37.005 37.782 -0.777 RESID 73 (I): H 8.264 8.264 8.678 -0.414 RESID 74 (N): N 116.969 116.969 118.681 -1.712 RESID 74 (N): C 178.642 178.642 177.191 1.451 RESID 74 (N): CA 55.608 55.608 56.835 -1.227 RESID 74 (N): CB 36.993 36.993 38.127 -1.134 RESID 74 (N): H 8.168 8.168 8.643 -0.475 RESID 75 (E): N 122.119 122.119 121.118 1.001 RESID 75 (E): C 179.549 179.549 178.812 0.737 RESID 75 (E): CA 58.922 58.922 59.037 -0.115 RESID 75 (E): CB 28.408 28.408 29.368 -0.960 RESID 75 (E): H 7.917 7.917 7.902 0.015 RESID 76 (E): N 120.864 120.864 118.874 1.990 RESID 76 (E): C 179.419 179.419 178.505 0.914 RESID 76 (E): CA 57.666 57.666 58.385 -0.718 RESID 76 (E): CB 26.090 26.090 28.350 -2.260 RESID 76 (E): H 8.093 8.093 8.145 -0.052 RESID 77 (A): N 124.313 124.313 121.289 3.024 RESID 77 (A): C 178.886 178.886 179.572 -0.686 RESID 77 (A): CA 54.409 54.409 54.861 -0.452 RESID 77 (A): CB 16.646 16.646 17.981 -1.335 RESID 77 (A): H 8.252 8.252 7.936 0.316 RESID 78 (A): N 119.677 119.677 120.572 -0.895 RESID 78 (A): C 181.363 181.363 179.722 1.641 RESID 78 (A): CA 54.216 54.216 54.922 -0.706 RESID 78 (A): CB 16.780 16.780 18.241 -1.460 RESID 78 (A): H 7.448 7.448 7.720 -0.272 RESID 79 (E): N 121.439 121.439 119.810 1.629 RESID 79 (E): C 178.435 178.435 178.091 0.344 RESID 79 (E): CA 58.108 58.108 58.562 -0.454 RESID 79 (E): CB 28.086 28.086 29.426 -1.340 RESID 79 (E): H 7.703 7.703 7.655 0.048 RESID 80 (W): N 121.542 121.542 121.360 0.182 RESID 80 (W): C 179.638 179.638 178.166 1.472 RESID 80 (W): CA 61.332 61.332 60.527 0.805 RESID 80 (W): CB 28.839 28.839 29.631 -0.792 RESID 80 (W): H 8.403 8.403 8.612 -0.209 RESID 81 (D): N 120.032 120.032 119.058 0.974 RESID 81 (D): C 178.560 178.560 178.128 0.432 RESID 81 (D): CA 57.136 57.136 57.222 -0.086 RESID 81 (D): CB 38.998 38.998 40.890 -1.892 RESID 81 (D): H 8.160 8.160 8.154 0.006 RESID 82 (R): N 121.010 121.010 119.037 1.973 RESID 82 (R): C 178.218 178.218 178.126 0.092 RESID 82 (R): CA 58.773 58.773 58.276 0.497 RESID 82 (R): CB 29.634 29.634 30.063 -0.429 RESID 82 (R): H 7.773 7.773 7.403 0.370 RESID 83 (L): N 117.073 117.073 115.106 1.967 RESID 83 (L): C 176.303 176.303 176.594 -0.291 RESID 83 (L): CA 54.728 54.728 56.183 -1.455 RESID 83 (L): CB 41.595 41.595 42.369 -0.774 RESID 83 (L): H 7.524 7.524 7.715 -0.191 RESID 84 (H): N 117.332 117.332 115.728 1.604 RESID 84 (H): CA 52.667 52.667 53.093 -0.426 RESID 84 (H): CB 26.492 26.492 28.804 -2.312 RESID 84 (H): H 7.605 7.605 7.825 -0.220 RESID 85 (P): C 177.121 177.121 176.346 0.775 RESID 85 (P): CA 62.693 62.693 62.296 0.397 RESID 85 (P): CB 30.970 30.970 32.390 -1.420 RESID 86 (V): N 121.026 121.026 121.630 -0.604 RESID 86 (V): C 176.285 176.285 174.795 1.490 RESID 86 (V): CA 61.702 61.702 62.872 -1.170 RESID 86 (V): CB 31.980 31.980 32.341 -0.361 RESID 86 (V): H 8.128 8.128 8.266 -0.138 RESID 87 (H): N 125.331 125.331 126.473 -1.142 RESID 87 (H): CA 55.413 55.413 55.496 -0.083 RESID 87 (H): CB 29.192 29.192 30.666 -1.474 RESID 87 (H): H 8.764 8.764 8.560 0.204 RESID 88 (A): N 127.669 127.669 127.821 -0.152 RESID 88 (A): C 177.486 177.486 177.617 -0.131 RESID 88 (A): CA 51.838 51.838 52.706 -0.868 RESID 88 (A): CB 18.382 18.382 19.141 -0.759 RESID 88 (A): H 8.390 8.390 8.610 -0.220 RESID 89 (G): N 109.329 109.329 108.853 0.476 RESID 89 (G): C 171.236 171.236 172.896 -1.660 RESID 89 (G): CA 43.948 43.948 44.133 -0.185 RESID 89 (G): H 7.941 7.941 8.205 -0.264 RESID 90 (P): C 176.958 176.958 176.222 0.736 RESID 90 (P): CA 62.511 62.511 63.003 -0.492 RESID 90 (P): CB 31.228 31.228 32.606 -1.378 RESID 91 (I): N 122.182 122.182 116.799 5.383 RESID 91 (I): C 175.783 175.783 175.854 -0.071 RESID 91 (I): CA 59.715 59.715 60.015 -0.300 RESID 91 (I): CB 37.690 37.690 38.930 -1.240 RESID 91 (I): H 8.241 8.241 7.957 0.284 RESID 92 (A): N 130.752 130.752 129.670 1.082 RESID 92 (A): C 175.049 175.049 177.127 -2.078 RESID 92 (A): CA 50.053 50.053 50.903 -0.849 RESID 92 (A): CB 17.025 17.025 18.295 -1.270 RESID 92 (A): H 8.263 8.263 8.850 -0.587 RESID 93 (P): C 178.175 178.175 177.238 0.937 RESID 93 (P): CA 63.531 63.531 64.588 -1.057 RESID 93 (P): CB 30.598 30.598 31.827 -1.229 RESID 94 (G): N 112.274 112.274 103.940 8.334 RESID 94 (G): C 174.269 174.269 173.944 0.325 RESID 94 (G): CA 44.950 44.950 45.045 -0.095 RESID 94 (G): H 8.613 8.613 8.475 0.138 RESID 95 (Q): N 120.049 120.049 119.196 0.853 RESID 95 (Q): C 175.195 175.195 174.877 0.318 RESID 95 (Q): CA 54.181 54.181 54.859 -0.678 RESID 95 (Q): CB 28.964 28.964 31.929 -2.965 RESID 95 (Q): H 7.788 7.788 7.945 -0.157 RESID 96 (M): N 121.542 121.542 120.903 0.639 RESID 96 (M): C 176.075 176.075 175.334 0.741 RESID 96 (M): CA 54.302 54.302 54.754 -0.452 RESID 96 (M): CB 33.487 33.487 34.959 -1.472 RESID 96 (M): H 8.414 8.414 8.488 -0.074 RESID 97 (R): N 123.895 123.895 126.250 -2.355 RESID 97 (R): C 174.886 174.886 175.937 -1.051 RESID 97 (R): CA 54.851 54.851 56.382 -1.531 RESID 97 (R): CB 29.102 29.102 31.246 -2.144 RESID 97 (R): H 8.668 8.668 8.581 0.087 RESID 98 (E): N 123.454 123.454 124.875 -1.421 RESID 98 (E): C 174.698 174.698 175.269 -0.571 RESID 98 (E): CA 53.934 53.934 54.887 -0.953 RESID 98 (E): CB 28.870 28.870 29.806 -0.936 RESID 98 (E): H 8.640 8.640 8.745 -0.105 RESID 99 (P): C 177.310 177.310 176.459 0.851 RESID 99 (P): CA 62.255 62.255 62.070 0.185 RESID 100 (R): N 122.249 122.249 120.888 1.361 RESID 100 (R): C 178.541 178.541 178.541 0.000 RESID 100 (R): CA 52.791 52.791 54.620 -1.829 RESID 100 (R): CB 29.651 29.651 31.770 -2.119 RESID 100 (R): H 9.705 9.705 8.517 1.188 RESID 101 (G): N 117.171 117.171 108.852 8.319 RESID 101 (G): C 176.082 176.082 175.983 0.099 RESID 101 (G): CA 47.978 47.978 47.553 0.425 RESID 101 (G): H 11.576 11.576 9.237 2.339 RESID 102 (S): N 115.107 115.107 116.002 -0.895 RESID 102 (S): C 176.928 176.928 176.062 0.866 RESID 102 (S): CA 60.505 60.505 61.360 -0.855 RESID 102 (S): CB 61.273 61.273 62.418 -1.145 RESID 102 (S): H 9.200 9.200 8.472 0.728 RESID 103 (D): N 123.327 123.327 123.305 0.022 RESID 103 (D): C 179.792 179.792 177.999 1.793 RESID 103 (D): CA 56.436 56.436 57.084 -0.648 RESID 103 (D): CB 40.660 40.660 40.421 0.239 RESID 103 (D): H 7.313 7.313 7.408 -0.095 RESID 104 (I): N 126.089 126.089 119.012 7.077 RESID 104 (I): C 172.708 172.708 176.516 -3.808 RESID 104 (I): CA 65.268 65.268 64.003 1.265 RESID 104 (I): CB 35.733 35.733 37.434 -1.701 RESID 104 (I): H 7.376 7.376 7.447 -0.071 RESID 105 (A): N 112.574 112.574 118.412 -5.838 RESID 105 (A): C 177.245 177.245 176.977 0.268 RESID 105 (A): CA 50.158 50.158 51.589 -1.431 RESID 105 (A): CB 17.583 17.583 19.262 -1.679 RESID 105 (A): H 6.905 6.905 7.570 -0.665 RESID 106 (G): N 102.545 102.545 105.696 -3.151 RESID 106 (G): C 173.806 173.806 175.521 -1.715 RESID 106 (G): CA 44.935 44.935 46.107 -1.172 RESID 106 (G): H 6.901 6.901 7.340 -0.439 RESID 107 (T): N 113.545 113.545 115.691 -2.146 RESID 107 (T): C 176.994 176.994 175.581 1.413 RESID 107 (T): CA 63.491 63.491 65.128 -1.637 RESID 107 (T): CB 68.163 68.163 68.851 -0.688 RESID 107 (T): H 8.167 8.167 7.878 0.289 RESID 108 (T): N 106.587 106.587 114.594 -8.007 RESID 108 (T): C 173.286 173.286 173.469 -0.183 RESID 108 (T): CA 60.644 60.644 61.830 -1.186 RESID 108 (T): CB 68.841 68.841 69.583 -0.742 RESID 108 (T): H 7.078 7.078 7.628 -0.550 RESID 109 (S): N 112.545 112.545 116.922 -4.377 RESID 109 (S): C 174.072 174.072 173.226 0.846 RESID 109 (S): CA 53.759 53.759 57.033 -3.274 RESID 109 (S): CB 65.925 65.925 64.907 1.018 RESID 109 (S): H 7.063 7.063 7.926 -0.863 RESID 110 (T): N 113.000 113.000 114.111 -1.111 RESID 110 (T): C 175.876 175.876 175.634 0.242 RESID 110 (T): CA 59.109 59.109 60.565 -1.456 RESID 110 (T): CB 70.769 70.769 69.994 0.775 RESID 110 (T): H 8.787 8.787 8.165 0.622 RESID 111 (L): N 122.955 122.955 123.438 -0.483 RESID 111 (L): C 178.190 178.190 178.434 -0.244 RESID 111 (L): CA 57.509 57.509 58.690 -1.181 RESID 111 (L): CB 39.984 39.984 41.349 -1.365 RESID 111 (L): H 8.744 8.744 8.470 0.274 RESID 112 (Q): N 116.038 116.038 118.686 -2.648 RESID 112 (Q): C 179.694 179.694 178.040 1.654 RESID 112 (Q): CA 59.104 59.104 59.109 -0.005 RESID 112 (Q): CB 26.831 26.831 27.851 -1.020 RESID 112 (Q): H 8.087 8.087 8.740 -0.653 RESID 113 (E): N 121.141 121.141 119.539 1.602 RESID 113 (E): C 177.739 177.739 178.942 -1.203 RESID 113 (E): CA 58.363 58.363 59.059 -0.696 RESID 113 (E): CB 28.268 28.268 29.102 -0.835 RESID 113 (E): H 7.597 7.597 7.616 -0.019 RESID 114 (Q): N 118.191 118.191 119.346 -1.155 RESID 114 (Q): C 178.242 178.242 178.678 -0.436 RESID 114 (Q): CA 59.584 59.584 59.426 0.158 RESID 114 (Q): CB 26.944 26.944 29.001 -2.057 RESID 114 (Q): H 7.939 7.939 8.095 -0.156 RESID 115 (I): N 118.450 118.450 120.061 -1.611 RESID 115 (I): C 179.560 179.560 178.161 1.399 RESID 115 (I): CA 65.128 65.128 65.006 0.122 RESID 115 (I): CB 37.374 37.374 37.753 -0.379 RESID 115 (I): H 8.568 8.568 8.665 -0.097 RESID 116 (G): N 111.333 111.333 108.308 3.025 RESID 116 (G): C 176.068 176.068 175.673 0.395 RESID 116 (G): CA 46.753 46.753 47.137 -0.384 RESID 116 (G): H 8.096 8.096 8.291 -0.195 RESID 117 (W): N 121.898 121.898 122.560 -0.662 RESID 117 (W): C 178.922 178.922 178.972 -0.050 RESID 117 (W): CA 61.621 61.621 59.343 2.278 RESID 117 (W): CB 26.857 26.857 29.160 -2.303 RESID 117 (W): H 8.209 8.209 7.877 0.332 RESID 118 (M): N 116.542 116.542 117.535 -0.993 RESID 118 (M): C 177.388 177.388 177.199 0.189 RESID 118 (M): CA 59.236 59.236 58.807 0.429 RESID 118 (M): CB 33.926 33.926 33.090 0.836 RESID 118 (M): H 8.444 8.444 8.273 0.171 RESID 119 (T): N 105.059 105.059 107.933 -2.874 RESID 119 (T): C 173.698 173.698 175.146 -1.448 RESID 119 (T): CA 60.733 60.733 61.579 -0.846 RESID 119 (T): CB 69.513 69.513 69.405 0.108 RESID 119 (T): H 7.846 7.846 7.845 0.001 RESID 120 (H): N 123.771 123.771 123.180 0.591 RESID 120 (H): CA 56.833 56.833 57.176 -0.343 RESID 120 (H): CB 28.064 28.064 30.773 -2.709 RESID 120 (H): H 7.164 7.164 7.785 -0.621 RESID 121 (N): N 119.903 119.903 118.935 0.968 RESID 121 (N): C 172.676 172.676 173.900 -1.224 RESID 121 (N): CA 48.856 48.856 50.712 -1.855 RESID 121 (N): CB 39.097 39.097 38.251 0.846 RESID 121 (N): H 7.343 7.343 8.407 -1.064 RESID 123 (P): C 177.534 177.534 176.287 1.247 RESID 123 (P): CA 63.741 63.741 62.811 0.930 RESID 123 (P): CB 31.775 31.775 32.176 -0.401 RESID 124 (I): N 122.849 122.849 122.112 0.737 RESID 124 (I): C 176.283 176.283 174.759 1.524 RESID 124 (I): CA 58.730 58.730 57.229 1.501 RESID 124 (I): CB 37.233 37.233 38.049 -0.816 RESID 124 (I): H 8.169 8.169 8.598 -0.429 RESID 125 (P): C 176.868 176.868 177.065 -0.197 RESID 125 (P): CA 62.385 62.385 62.001 0.384 RESID 125 (P): CB 27.782 27.782 29.835 -2.053 RESID 126 (V): N 116.294 116.294 119.020 -2.726 RESID 126 (V): C 176.590 176.590 177.222 -0.632 RESID 126 (V): CA 65.363 65.363 65.591 -0.228 RESID 126 (V): CB 29.835 29.835 30.671 -0.836 RESID 126 (V): H 8.970 8.970 8.033 0.937 RESID 127 (G): N 106.447 106.447 108.286 -1.839 RESID 127 (G): C 174.703 174.703 175.636 -0.933 RESID 127 (G): CA 46.749 46.749 47.242 -0.493 RESID 127 (G): H 7.652 7.652 8.349 -0.697 RESID 128 (E): N 121.623 121.623 122.043 -0.420 RESID 128 (E): C 179.564 179.564 178.788 0.776 RESID 128 (E): CA 57.803 57.803 58.975 -1.172 RESID 128 (E): CB 28.431 28.431 29.475 -1.044 RESID 128 (E): H 7.487 7.487 7.566 -0.079 RESID 129 (I): N 121.512 121.512 120.088 1.424 RESID 129 (I): C 176.160 176.160 177.304 -1.144 RESID 129 (I): CA 64.812 64.812 64.964 -0.152 RESID 129 (I): CB 37.048 37.048 37.558 -0.510 RESID 129 (I): H 7.989 7.989 7.929 0.060 RESID 130 (Y): N 117.173 117.173 119.448 -2.275 RESID 130 (Y): C 178.253 178.253 177.088 1.165 RESID 130 (Y): CA 55.781 55.781 59.817 -4.036 RESID 130 (Y): CB 35.821 35.821 37.791 -1.970 RESID 130 (Y): H 7.165 7.165 7.630 -0.465 RESID 131 (K): N 116.783 116.783 119.328 -2.545 RESID 131 (K): C 177.704 177.704 178.909 -1.205 RESID 131 (K): CA 59.987 59.987 59.754 0.233 RESID 131 (K): CB 31.065 31.065 32.127 -1.062 RESID 131 (K): H 7.893 7.893 7.787 0.106 RESID 132 (R): N 118.109 118.109 118.965 -0.856 RESID 132 (R): C 179.163 179.163 178.987 0.176 RESID 132 (R): CA 59.443 59.443 59.332 0.111 RESID 132 (R): CB 28.311 28.311 29.671 -1.359 RESID 132 (R): H 7.444 7.444 7.818 -0.374 RESID 133 (W): N 122.208 122.208 119.565 2.643 RESID 133 (W): C 178.412 178.412 178.956 -0.544 RESID 133 (W): CA 57.982 57.982 58.994 -1.012 RESID 133 (W): CB 28.473 28.473 28.300 0.173 RESID 133 (W): H 7.848 7.848 7.593 0.255 RESID 134 (I): N 119.377 119.377 120.018 -0.641 RESID 134 (I): C 178.229 178.229 178.290 -0.061 RESID 134 (I): CA 64.967 64.967 65.806 -0.839 RESID 134 (I): CB 36.899 36.899 37.492 -0.593 RESID 134 (I): H 8.366 8.366 7.923 0.443 RESID 135 (I): N 121.583 121.583 120.059 1.524 RESID 135 (I): C 178.458 178.458 178.099 0.359 RESID 135 (I): CA 65.759 65.759 65.423 0.336 RESID 135 (I): CB 36.560 36.560 37.648 -1.089 RESID 135 (I): H 8.721 8.721 8.171 0.550 RESID 136 (L): N 122.910 122.910 120.938 1.972 RESID 136 (L): C 180.667 180.667 179.164 1.503 RESID 136 (L): CA 58.390 58.390 57.771 0.619 RESID 136 (L): CB 40.278 40.278 40.709 -0.431 RESID 136 (L): H 8.195 8.195 8.288 -0.093 RESID 137 (G): N 108.295 108.295 106.912 1.383 RESID 137 (G): C 175.559 175.559 176.365 -0.806 RESID 137 (G): CA 47.061 47.061 47.175 -0.114 RESID 137 (G): H 8.105 8.105 8.030 0.075 RESID 138 (L): N 123.082 123.082 122.338 0.744 RESID 138 (L): C 178.850 178.850 178.585 0.265 RESID 138 (L): CA 57.568 57.568 57.817 -0.249 RESID 138 (L): CB 40.986 40.986 41.505 -0.519 RESID 138 (L): H 9.333 9.333 8.274 1.059 RESID 139 (N): N 117.938 117.938 117.839 0.099 RESID 139 (N): C 177.742 177.742 177.612 0.130 RESID 139 (N): CA 56.583 56.583 56.834 -0.251 RESID 139 (N): CB 38.574 38.574 38.583 -0.009 RESID 139 (N): H 8.607 8.607 8.394 0.213 RESID 140 (K): N 119.634 119.634 119.997 -0.363 RESID 140 (K): C 178.941 178.941 179.197 -0.256 RESID 140 (K): CA 59.532 59.532 59.367 0.165 RESID 140 (K): CB 31.590 31.590 32.429 -0.839 RESID 140 (K): H 7.489 7.489 7.588 -0.099 RESID 141 (I): N 120.495 120.495 120.198 0.297 RESID 141 (I): C 178.242 178.242 178.341 -0.099 RESID 141 (I): CA 64.715 64.715 65.197 -0.482 RESID 141 (I): CB 37.361 37.361 38.158 -0.797 RESID 141 (I): H 7.820 7.820 7.960 -0.140 RESID 142 (V): N 118.963 118.963 118.978 -0.015 RESID 142 (V): C 178.837 178.837 177.482 1.355 RESID 142 (V): CA 65.102 65.102 65.581 -0.479 RESID 142 (V): CB 30.802 30.802 31.425 -0.623 RESID 142 (V): H 8.420 8.420 8.239 0.181 RESID 143 (R): N 118.110 118.110 118.486 -0.376 RESID 143 (R): C 177.905 177.905 178.302 -0.397 RESID 143 (R): CA 58.020 58.020 58.855 -0.835 RESID 143 (R): CB 29.103 29.103 30.332 -1.229 RESID 143 (R): H 7.513 7.513 7.903 -0.390 RESID 144 (M): N 118.063 118.063 115.956 2.107 RESID 144 (M): CA 57.002 57.002 56.754 0.248 RESID 144 (M): CB 31.937 31.937 33.220 -1.283 RESID 144 (M): H 7.708 7.708 7.600 0.108 RESID 150 (I): C 175.950 175.950 177.833 -1.883 RESID 150 (I): CA 54.937 54.937 64.194 -9.257 RESID 151 (L): N 121.739 121.739 120.648 1.091 RESID 151 (L): C 179.081 179.081 177.763 1.318 RESID 151 (L): CA 57.887 57.887 57.300 0.587 RESID 151 (L): CB 40.276 40.276 42.116 -1.840 RESID 151 (L): H 8.088 8.088 8.093 -0.005 RESID 152 (D): N 116.919 116.919 116.682 0.237 RESID 152 (D): CA 54.733 54.733 53.197 1.536 RESID 152 (D): CB 37.577 37.577 41.458 -3.881 RESID 152 (D): H 8.280 8.280 8.589 -0.309 RESID 154 (R): C 175.767 175.767 175.255 0.512 RESID 154 (R): CA 53.765 53.765 53.608 0.156 RESID 154 (R): CB 31.828 31.828 33.255 -1.427 RESID 155 (Q): N 127.597 127.597 125.833 1.764 RESID 155 (Q): C 177.138 177.138 175.049 2.089 RESID 155 (Q): CA 55.402 55.402 55.889 -0.487 RESID 155 (Q): CB 26.369 26.369 29.400 -3.031 RESID 155 (Q): H 7.702 7.702 7.747 -0.045 RESID 156 (G): N 116.971 116.971 112.633 4.338 RESID 156 (G): C 173.487 173.487 175.039 -1.552 RESID 156 (G): CA 44.620 44.620 43.028 1.592 RESID 156 (G): H 9.766 9.766 8.489 1.276 RESID 157 (P): C 177.024 177.024 177.178 -0.154 RESID 157 (P): CA 65.236 65.236 64.669 0.567 RESID 158 (K): N 115.398 115.398 115.451 -0.053 RESID 158 (K): C 175.647 175.647 175.722 -0.075 RESID 158 (K): CA 53.552 53.552 55.077 -1.525 RESID 158 (K): CB 31.288 31.288 32.779 -1.491 RESID 158 (K): H 8.449 8.449 7.966 0.483 RESID 159 (E): N 126.015 126.015 122.078 3.937 RESID 159 (E): C 174.613 174.613 174.908 -0.295 RESID 159 (E): CA 53.094 53.094 53.598 -0.504 RESID 159 (E): CB 30.960 30.960 30.259 0.702 RESID 159 (E): H 6.965 6.965 7.574 -0.609 RESID 160 (P): C 177.549 177.549 177.069 0.480 RESID 160 (P): CA 62.981 62.981 63.163 -0.182 RESID 160 (P): CB 31.569 31.569 32.138 -0.569 RESID 161 (F): N 128.330 128.330 124.949 3.381 RESID 161 (F): C 176.802 176.802 176.915 -0.113 RESID 161 (F): CA 62.509 62.509 62.357 0.152 RESID 161 (F): CB 38.425 38.425 39.755 -1.330 RESID 161 (F): H 9.365 9.365 9.163 0.202 RESID 162 (R): N 115.935 115.935 117.403 -1.468 RESID 162 (R): C 177.306 177.306 177.150 0.156 RESID 162 (R): CA 59.309 59.309 59.124 0.185 RESID 162 (R): CB 28.973 28.973 28.991 -0.018 RESID 162 (R): H 8.955 8.955 8.486 0.469 RESID 163 (D): N 119.341 119.341 120.835 -1.494 RESID 163 (D): C 178.200 178.200 178.062 0.138 RESID 163 (D): CA 56.673 56.673 56.920 -0.247 RESID 163 (D): CB 39.404 39.404 40.667 -1.263 RESID 163 (D): H 6.915 6.915 7.768 -0.853 RESID 164 (Y): N 124.517 124.517 122.113 2.404 RESID 164 (Y): C 176.010 176.010 176.898 -0.888 RESID 164 (Y): CA 59.022 59.022 61.311 -2.289 RESID 164 (Y): CB 37.334 37.334 38.066 -0.732 RESID 164 (Y): H 7.449 7.449 7.616 -0.167 RESID 165 (V): N 120.308 120.308 118.972 1.336 RESID 165 (V): C 177.809 177.809 177.874 -0.065 RESID 165 (V): CA 66.119 66.119 66.819 -0.700 RESID 165 (V): CB 30.516 30.516 31.054 -0.538 RESID 165 (V): H 8.233 8.233 8.005 0.228 RESID 166 (D): N 118.556 118.556 119.594 -1.038 RESID 166 (D): C 178.967 178.967 179.015 -0.048 RESID 166 (D): CA 57.397 57.397 57.477 -0.080 RESID 166 (D): CB 40.402 40.402 40.133 0.269 RESID 166 (D): H 7.477 7.477 7.803 -0.326 RESID 167 (R): N 119.305 119.305 119.668 -0.363 RESID 167 (R): C 179.130 179.130 178.681 0.449 RESID 167 (R): CA 59.632 59.632 59.585 0.047 RESID 167 (R): CB 29.301 29.301 30.282 -0.981 RESID 167 (R): H 7.763 7.763 7.958 -0.195 RESID 168 (F): N 124.615 124.615 121.475 3.140 RESID 168 (F): CA 61.879 61.879 61.798 0.081 RESID 168 (F): H 8.964 8.964 8.574 0.390 RESID 193 (N): C 175.073 175.073 173.953 1.120 RESID 193 (N): CA 52.412 52.412 53.439 -1.027 RESID 193 (N): CB 37.527 37.527 40.328 -2.801 RESID 194 (A): N 124.930 124.930 122.487 2.443 RESID 194 (A): C 175.707 175.707 176.199 -0.492 RESID 194 (A): CA 51.299 51.299 51.964 -0.665 RESID 194 (A): CB 17.885 17.885 19.635 -1.750 RESID 194 (A): H 7.170 7.170 7.451 -0.281 RESID 195 (N): N 119.594 119.594 117.836 1.758 RESID 195 (N): C 172.979 172.979 175.314 -2.335 RESID 195 (N): CA 50.967 50.967 51.769 -0.802 RESID 195 (N): CB 34.808 34.808 37.279 -2.471 RESID 195 (N): H 8.983 8.983 8.229 0.754 RESID 196 (P): C 178.957 178.957 178.108 0.849 RESID 196 (P): CA 66.313 66.313 66.250 0.063 RESID 196 (P): CB 31.188 31.188 31.763 -0.575 RESID 197 (D): N 115.874 115.874 117.298 -1.424 RESID 197 (D): C 179.114 179.114 178.539 0.575 RESID 197 (D): CA 56.882 56.882 56.591 0.291 RESID 197 (D): CB 40.320 40.320 40.364 -0.044 RESID 197 (D): H 7.625 7.625 8.615 -0.990 RESID 198 (C): N 116.924 116.924 119.807 -2.883 RESID 198 (C): C 176.465 176.465 176.110 0.355 RESID 198 (C): CA 63.169 63.169 61.555 1.614 RESID 198 (C): CB 27.167 27.167 28.137 -0.970 RESID 198 (C): H 8.464 8.464 9.196 -0.732 RESID 199 (K): N 122.133 122.133 121.316 0.817 RESID 199 (K): C 178.115 178.115 178.330 -0.215 RESID 199 (K): CA 60.964 60.964 60.165 0.799 RESID 199 (K): CB 31.361 31.361 32.298 -0.937 RESID 199 (K): H 9.412 9.412 8.506 0.906 RESID 200 (T): N 113.262 113.262 115.233 -1.971 RESID 200 (T): C 176.415 176.415 176.376 0.039 RESID 200 (T): CA 66.219 66.219 66.085 0.134 RESID 200 (T): CB 68.297 68.297 68.727 -0.430 RESID 200 (T): H 7.494 7.494 7.538 -0.044 RESID 201 (I): N 122.732 122.732 120.793 1.939 RESID 201 (I): C 178.415 178.415 177.890 0.525 RESID 201 (I): CA 63.967 63.967 64.205 -0.238 RESID 201 (I): CB 37.242 37.242 37.788 -0.546 RESID 201 (I): H 6.728 6.728 7.120 -0.392 RESID 202 (L): N 119.251 119.251 120.493 -1.242 RESID 202 (L): C 180.658 180.658 178.970 1.688 RESID 202 (L): CA 57.064 57.064 57.712 -0.648 RESID 202 (L): CB 40.987 40.987 41.423 -0.436 RESID 202 (L): H 8.385 8.385 8.468 -0.083 RESID 203 (K): N 119.240 119.240 118.337 0.903 RESID 203 (K): C 178.347 178.347 177.124 1.223 RESID 203 (K): CA 58.297 58.297 57.905 0.392 RESID 203 (K): CB 30.704 30.704 32.584 -1.879 RESID 203 (K): H 8.395 8.395 8.443 -0.048 RESID 204 (A): N 120.584 120.584 120.987 -0.403 RESID 204 (A): C 178.811 178.811 177.603 1.208 RESID 204 (A): CA 52.939 52.939 51.766 1.173 RESID 204 (A): CB 17.462 17.462 19.319 -1.857 RESID 204 (A): H 7.115 7.115 7.414 -0.299 RESID 205 (L): N 118.684 118.684 120.119 -1.435 RESID 205 (L): C 178.468 178.468 177.806 0.662 RESID 205 (L): CA 55.890 55.890 54.039 1.851 RESID 205 (L): CB 41.404 41.404 42.789 -1.385 RESID 205 (L): H 7.352 7.352 7.183 0.169 RESID 206 (G): N 104.984 104.984 107.464 -2.480 RESID 206 (G): C 171.732 171.732 175.018 -3.286 RESID 206 (G): CA 43.912 43.912 44.124 -0.212 RESID 206 (G): H 7.381 7.381 8.434 -1.053 RESID 207 (P): C 178.227 178.227 177.612 0.615 RESID 207 (P): CA 63.017 63.017 63.932 -0.915 RESID 207 (P): CB 30.945 30.945 32.105 -1.159 RESID 208 (G): N 110.320 110.320 107.003 3.317 RESID 208 (G): C 174.622 174.622 173.583 1.039 RESID 208 (G): CA 44.911 44.911 44.452 0.459 RESID 208 (G): H 8.686 8.686 8.291 0.395 RESID 209 (A): N 123.707 123.707 126.392 -2.685 RESID 209 (A): C 177.737 177.737 177.717 0.020 RESID 209 (A): CA 52.003 52.003 52.367 -0.364 RESID 209 (A): CB 18.744 18.744 19.373 -0.629 RESID 209 (A): H 7.150 7.150 7.802 -0.652 RESID 210 (T): N 113.619 113.619 115.486 -1.867 RESID 210 (T): C 175.876 175.876 176.348 -0.472 RESID 210 (T): CA 60.024 60.024 61.032 -1.008 RESID 210 (T): CB 70.901 70.901 70.826 0.076 RESID 210 (T): H 8.527 8.527 8.148 0.379 RESID 211 (L): N 122.955 122.955 121.667 1.288 RESID 211 (L): C 179.156 179.156 178.681 0.475 RESID 211 (L): CA 57.708 57.708 58.255 -0.548 RESID 211 (L): CB 40.105 40.105 41.241 -1.136 RESID 211 (L): H 8.744 8.744 8.490 0.254 RESID 212 (E): N 117.895 117.895 120.107 -2.212 RESID 212 (E): C 179.562 179.562 178.693 0.869 RESID 212 (E): CA 59.890 59.890 59.773 0.117 RESID 212 (E): CB 28.175 28.175 29.145 -0.970 RESID 212 (E): H 8.475 8.475 8.706 -0.231 RESID 213 (E): N 120.952 120.952 120.036 0.916 RESID 213 (E): C 180.145 180.145 178.843 1.302 RESID 213 (E): CA 58.972 58.972 59.251 -0.279 RESID 213 (E): CB 28.702 28.702 29.494 -0.792 RESID 213 (E): H 7.697 7.697 7.545 0.152 RESID 214 (M): N 120.336 120.336 118.974 1.362 RESID 214 (M): C 177.479 177.479 178.466 -0.987 RESID 214 (M): CA 59.799 59.799 59.678 0.121 RESID 214 (M): CB 32.189 32.189 32.636 -0.447 RESID 214 (M): H 8.425 8.425 8.411 0.014 RESID 215 (M): N 117.288 117.288 119.613 -2.325 RESID 215 (M): C 179.727 179.727 178.203 1.524 RESID 215 (M): CA 58.940 58.940 58.462 0.478 RESID 215 (M): CB 31.779 31.779 32.106 -0.327 RESID 215 (M): H 8.724 8.724 8.386 0.338 RESID 216 (T): N 117.071 117.071 115.096 1.975 RESID 216 (T): C 176.723 176.723 176.932 -0.209 RESID 216 (T): CA 66.075 66.075 66.249 -0.174 RESID 216 (T): CB 68.086 68.086 68.744 -0.658 RESID 216 (T): H 8.249 8.249 7.978 0.271 RESID 217 (A): N 123.326 123.326 124.502 -1.176 RESID 217 (A): C 179.598 179.598 178.432 1.166 RESID 217 (A): CA 54.428 54.428 54.356 0.072 RESID 217 (A): CB 18.026 18.026 18.553 -0.527 RESID 217 (A): H 7.888 7.888 8.063 -0.175 RESID 218 (C): N 111.345 111.345 115.931 -4.586 RESID 218 (C): C 175.569 175.569 173.845 1.724 RESID 218 (C): CA 59.945 59.945 58.274 1.671 RESID 218 (C): CB 27.627 27.627 28.446 -0.819 RESID 218 (C): H 7.323 7.323 7.676 -0.353 RESID 219 (Q): N 122.489 122.489 121.483 1.006 RESID 219 (Q): C 176.515 176.515 176.449 0.066 RESID 219 (Q): CA 57.867 57.867 56.802 1.065 RESID 219 (Q): CB 27.685 27.685 28.090 -0.406 RESID 219 (Q): H 7.449 7.449 7.382 0.067 RESID 220 (G): N 109.961 109.961 112.690 -2.729 RESID 220 (G): C 174.537 174.537 174.032 0.505 RESID 220 (G): CA 44.908 44.908 45.287 -0.379 RESID 220 (G): H 8.537 8.537 8.608 -0.071 N HA C CA CB H RESID 3 (V): -0.694 ----- -0.403 -1.385 -1.982 -0.102 RESID 4 (Q): 0.444 ----- 0.724 0.109 -0.663 -0.196 RESID 5 (N): 1.806 ----- -0.048 -2.718 -0.896 -0.093 RESID 6 (L): -3.959 ----- 1.016 -0.363 -1.031 -0.539 RESID 7 (Q): -0.631 ----- 0.032 0.096 -0.658 -0.416 RESID 8 (G): 2.107 ----- 0.598 0.024 ----- 0.343 RESID 9 (Q): 0.963 ----- -0.232 -1.394 -0.835 -0.165 RESID 10 (M): -2.965 ----- 0.233 -1.576 -1.326 -0.127 RESID 11 (V): -1.081 ----- 0.464 0.691 -2.018 0.280 RESID 12 (H): -1.657 ----- ----- 0.389 1.045 -0.052 RESID 13 (Q): -0.648 ----- -0.660 -0.725 0.650 -0.065 RESID 14 (A): -0.473 ----- 0.250 -0.525 -1.599 -0.156 RESID 15 (I): -0.577 ----- -2.135 0.513 0.251 -0.307 RESID 16 (S): 0.237 ----- 0.104 -1.559 -0.606 -0.049 RESID 17 (P): ----- ----- 0.455 -0.420 -0.740 ----- RESID 18 (R): -0.830 ----- 0.723 -1.029 -1.001 -0.724 RESID 19 (T): 1.328 ----- -0.661 -0.672 -0.862 0.274 RESID 20 (L): -1.447 ----- 0.199 -0.491 -1.452 -0.527 RESID 21 (N): -1.391 ----- -0.113 -0.268 -0.486 0.169 RESID 22 (A): -0.954 ----- ----- -0.699 -0.728 -0.265 RESID 23 (W): ----- ----- -2.181 -1.884 ----- ----- RESID 24 (V): -1.123 ----- 0.838 0.330 -1.127 0.007 RESID 25 (K): -2.456 ----- 0.194 0.067 -0.978 0.125 RESID 26 (V): ----- ----- -0.472 -1.245 ----- ----- RESID 27 (V): 1.376 ----- 1.261 -0.920 ----- -0.085 RESID 28 (E): 1.055 ----- -0.778 -0.607 -0.573 0.607 RESID 29 (E): -1.459 ----- -0.172 0.295 -0.343 -0.038 RESID 30 (K): -3.788 ----- 1.035 1.016 1.311 0.023 RESID 31 (A): -0.071 ----- -2.839 -1.834 -1.917 0.424 RESID 32 (F): -2.254 ----- -0.025 1.365 -1.788 -1.081 RESID 33 (S): -3.236 ----- -1.309 0.791 -1.330 -0.457 RESID 34 (P): ----- ----- 0.549 0.538 -0.844 ----- RESID 35 (E): -1.565 ----- -1.331 -0.368 -0.022 0.687 RESID 36 (V): -2.692 ----- -0.919 -1.450 -0.884 0.220 RESID 37 (I): -0.871 ----- 0.403 0.180 -1.473 -0.090 RESID 38 (P): ----- ----- 1.281 -1.077 -1.738 ----- RESID 39 (M): -0.618 ----- -1.178 -0.006 -0.792 -0.552 RESID 40 (F): -0.153 ----- 1.139 0.010 -1.164 -0.280 RESID 41 (S): -0.104 ----- -0.503 0.564 ----- 0.248 RESID 42 (A): -1.418 ----- 0.039 -0.491 -1.256 0.194 RESID 43 (L): ----- ----- -1.552 -1.154 ----- ----- RESID 44 (S): -2.542 ----- 1.423 -0.215 0.524 -0.430 RESID 45 (E): 2.943 ----- 0.431 0.124 -1.317 -0.151 RESID 46 (G): 3.642 ----- 0.605 0.189 ----- 0.659 RESID 47 (A): -4.501 ----- 1.249 0.652 -0.155 -0.060 RESID 48 (T): -6.526 ----- -0.130 -0.734 0.406 0.668 RESID 49 (P): ----- ----- -1.524 0.425 -1.940 ----- RESID 50 (Q): -0.960 ----- 1.099 0.671 0.112 -0.025 RESID 51 (D): 0.157 ----- -0.859 -0.125 0.122 0.198 RESID 52 (L): 1.324 ----- 0.175 -0.496 -2.437 -0.320 RESID 53 (N): 0.828 ----- 0.669 0.170 -0.626 0.146 RESID 54 (T): 1.800 ----- 0.290 -0.075 -1.027 0.368 RESID 55 (M): 0.843 ----- 0.824 2.680 0.566 -0.100 RESID 56 (L): 0.791 ----- -0.616 0.004 -1.079 0.479 RESID 57 (N): -1.765 ----- -1.025 -1.649 -1.018 -0.228 RESID 58 (T): -4.096 ----- -0.570 -1.794 -0.358 -0.294 RESID 59 (V): 3.989 ----- -0.129 2.828 -0.244 -0.242 RESID 60 (G): 2.190 ----- -0.745 -2.268 ----- 0.734 RESID 61 (G): 1.082 ----- -1.370 -0.944 ----- -0.040 RESID 62 (H): -2.816 ----- ----- -0.323 0.561 0.652 RESID 63 (Q): -4.151 ----- 1.092 0.434 -1.357 0.388 RESID 64 (A): 0.036 ----- 1.730 -0.026 -1.205 0.187 RESID 65 (A): 1.407 ----- 0.198 -0.390 -0.907 0.073 RESID 66 (M): -3.159 ----- 1.312 -1.930 -2.225 -0.142 RESID 67 (Q): 1.289 ----- 0.041 -0.707 -1.722 0.011 RESID 68 (M): 0.983 ----- 0.750 -1.003 -0.978 -0.141 RESID 69 (L): 3.392 ----- -0.340 0.537 -0.531 -0.103 RESID 70 (K): -0.871 ----- 0.182 -0.974 -1.515 -0.076 RESID 71 (E): 1.008 ----- -0.065 -0.208 -1.182 0.211 RESID 72 (T): 1.296 ----- -0.441 -0.258 -0.468 0.089 RESID 73 (I): 0.368 ----- -0.697 -0.161 -0.777 -0.414 RESID 74 (N): -1.712 ----- 1.451 -1.227 -1.134 -0.475 RESID 75 (E): 1.001 ----- 0.737 -0.115 -0.960 0.015 RESID 76 (E): 1.990 ----- 0.914 -0.718 -2.260 -0.052 RESID 77 (A): 3.024 ----- -0.686 -0.452 -1.335 0.316 RESID 78 (A): -0.895 ----- 1.641 -0.706 -1.460 -0.272 RESID 79 (E): 1.629 ----- 0.344 -0.454 -1.340 0.048 RESID 80 (W): 0.182 ----- 1.472 0.805 -0.792 -0.209 RESID 81 (D): 0.974 ----- 0.432 -0.086 -1.892 0.006 RESID 82 (R): 1.973 ----- 0.092 0.497 -0.429 0.370 RESID 83 (L): 1.967 ----- -0.291 -1.455 -0.774 -0.191 RESID 84 (H): 1.604 ----- ----- -0.426 -2.312 -0.220 RESID 85 (P): ----- ----- 0.775 0.397 -1.420 ----- RESID 86 (V): -0.604 ----- 1.490 -1.170 -0.361 -0.138 RESID 87 (H): -1.142 ----- ----- -0.083 -1.474 0.204 RESID 88 (A): -0.152 ----- -0.131 -0.868 -0.759 -0.220 RESID 89 (G): 0.476 ----- -1.660 -0.185 ----- -0.264 RESID 90 (P): ----- ----- 0.736 -0.492 -1.378 ----- RESID 91 (I): 5.383 ----- -0.071 -0.300 -1.240 0.284 RESID 92 (A): 1.082 ----- -2.078 -0.849 -1.270 -0.587 RESID 93 (P): ----- ----- 0.937 -1.057 -1.229 ----- RESID 94 (G): 8.334 ----- 0.325 -0.095 ----- 0.138 RESID 95 (Q): 0.853 ----- 0.318 -0.678 -2.965 -0.157 RESID 96 (M): 0.639 ----- 0.741 -0.452 -1.472 -0.074 RESID 97 (R): -2.355 ----- -1.051 -1.531 -2.144 0.087 RESID 98 (E): -1.421 ----- -0.571 -0.953 -0.936 -0.105 RESID 99 (P): ----- ----- 0.851 0.185 ----- ----- RESID 100 (R): 1.361 ----- 0.000 -1.829 -2.119 1.188 RESID 101 (G): 8.319 ----- 0.099 0.425 ----- 2.339 RESID 102 (S): -0.895 ----- 0.866 -0.855 -1.145 0.728 RESID 103 (D): 0.022 ----- 1.793 -0.648 0.239 -0.095 RESID 104 (I): 7.077 ----- -3.808 1.265 -1.701 -0.071 RESID 105 (A): -5.838 ----- 0.268 -1.431 -1.679 -0.665 RESID 106 (G): -3.151 ----- -1.715 -1.172 ----- -0.439 RESID 107 (T): -2.146 ----- 1.413 -1.637 -0.688 0.289 RESID 108 (T): -8.007 ----- -0.183 -1.186 -0.742 -0.550 RESID 109 (S): -4.377 ----- 0.846 -3.274 1.018 -0.863 RESID 110 (T): -1.111 ----- 0.242 -1.456 0.775 0.622 RESID 111 (L): -0.483 ----- -0.244 -1.181 -1.365 0.274 RESID 112 (Q): -2.648 ----- 1.654 -0.005 -1.020 -0.653 RESID 113 (E): 1.602 ----- -1.203 -0.696 -0.835 -0.019 RESID 114 (Q): -1.155 ----- -0.436 0.158 -2.057 -0.156 RESID 115 (I): -1.611 ----- 1.399 0.122 -0.379 -0.097 RESID 116 (G): 3.025 ----- 0.395 -0.384 ----- -0.195 RESID 117 (W): -0.662 ----- -0.050 2.278 -2.303 0.332 RESID 118 (M): -0.993 ----- 0.189 0.429 0.836 0.171 RESID 119 (T): -2.874 ----- -1.448 -0.846 0.108 0.001 RESID 120 (H): 0.591 ----- ----- -0.343 -2.709 -0.621 RESID 121 (N): 0.968 ----- -1.224 -1.855 0.846 -1.064 RESID 123 (P): ----- ----- 1.247 0.930 -0.401 ----- RESID 124 (I): 0.737 ----- 1.524 1.501 -0.816 -0.429 RESID 125 (P): ----- ----- -0.197 0.384 -2.053 ----- RESID 126 (V): -2.726 ----- -0.632 -0.228 -0.836 0.937 RESID 127 (G): -1.839 ----- -0.933 -0.493 ----- -0.697 RESID 128 (E): -0.420 ----- 0.776 -1.172 -1.044 -0.079 RESID 129 (I): 1.424 ----- -1.144 -0.152 -0.510 0.060 RESID 130 (Y): -2.275 ----- 1.165 -4.036 -1.970 -0.465 RESID 131 (K): -2.545 ----- -1.205 0.233 -1.062 0.106 RESID 132 (R): -0.856 ----- 0.176 0.111 -1.359 -0.374 RESID 133 (W): 2.643 ----- -0.544 -1.012 0.173 0.255 RESID 134 (I): -0.641 ----- -0.061 -0.839 -0.593 0.443 RESID 135 (I): 1.524 ----- 0.359 0.336 -1.089 0.550 RESID 136 (L): 1.972 ----- 1.503 0.619 -0.431 -0.093 RESID 137 (G): 1.383 ----- -0.806 -0.114 ----- 0.075 RESID 138 (L): 0.744 ----- 0.265 -0.249 -0.519 1.059 RESID 139 (N): 0.099 ----- 0.130 -0.251 -0.009 0.213 RESID 140 (K): -0.363 ----- -0.256 0.165 -0.839 -0.099 RESID 141 (I): 0.297 ----- -0.099 -0.482 -0.797 -0.140 RESID 142 (V): -0.015 ----- 1.355 -0.479 -0.623 0.181 RESID 143 (R): -0.376 ----- -0.397 -0.835 -1.229 -0.390 RESID 144 (M): 2.107 ----- ----- 0.248 -1.283 0.108 RESID 150 (I): ----- ----- -1.883 -9.257 ----- ----- RESID 151 (L): 1.091 ----- 1.318 0.587 -1.840 -0.005 RESID 152 (D): 0.237 ----- ----- 1.536 -3.881 -0.309 RESID 154 (R): ----- ----- 0.512 0.156 -1.427 ----- RESID 155 (Q): 1.764 ----- 2.089 -0.487 -3.031 -0.045 RESID 156 (G): 4.338 ----- -1.552 1.592 ----- 1.276 RESID 157 (P): ----- ----- -0.154 0.567 ----- ----- RESID 158 (K): -0.053 ----- -0.075 -1.525 -1.491 0.483 RESID 159 (E): 3.937 ----- -0.295 -0.504 0.702 -0.609 RESID 160 (P): ----- ----- 0.480 -0.182 -0.569 ----- RESID 161 (F): 3.381 ----- -0.113 0.152 -1.330 0.202 RESID 162 (R): -1.468 ----- 0.156 0.185 -0.018 0.469 RESID 163 (D): -1.494 ----- 0.138 -0.247 -1.263 -0.853 RESID 164 (Y): 2.404 ----- -0.888 -2.289 -0.732 -0.167 RESID 165 (V): 1.336 ----- -0.065 -0.700 -0.538 0.228 RESID 166 (D): -1.038 ----- -0.048 -0.080 0.269 -0.326 RESID 167 (R): -0.363 ----- 0.449 0.047 -0.981 -0.195 RESID 168 (F): 3.140 ----- ----- 0.081 ----- 0.390 RESID 193 (N): ----- ----- 1.120 -1.027 -2.801 ----- RESID 194 (A): 2.443 ----- -0.492 -0.665 -1.750 -0.281 RESID 195 (N): 1.758 ----- -2.335 -0.802 -2.471 0.754 RESID 196 (P): ----- ----- 0.849 0.063 -0.575 ----- RESID 197 (D): -1.424 ----- 0.575 0.291 -0.044 -0.990 RESID 198 (C): -2.883 ----- 0.355 1.614 -0.970 -0.732 RESID 199 (K): 0.817 ----- -0.215 0.799 -0.937 0.906 RESID 200 (T): -1.971 ----- 0.039 0.134 -0.430 -0.044 RESID 201 (I): 1.939 ----- 0.525 -0.238 -0.546 -0.392 RESID 202 (L): -1.242 ----- 1.688 -0.648 -0.436 -0.083 RESID 203 (K): 0.903 ----- 1.223 0.392 -1.879 -0.048 RESID 204 (A): -0.403 ----- 1.208 1.173 -1.857 -0.299 RESID 205 (L): -1.435 ----- 0.662 1.851 -1.385 0.169 RESID 206 (G): -2.480 ----- -3.286 -0.212 ----- -1.053 RESID 207 (P): ----- ----- 0.615 -0.915 -1.159 ----- RESID 208 (G): 3.317 ----- 1.039 0.459 ----- 0.395 RESID 209 (A): -2.685 ----- 0.020 -0.364 -0.629 -0.652 RESID 210 (T): -1.867 ----- -0.472 -1.008 0.076 0.379 RESID 211 (L): 1.288 ----- 0.475 -0.548 -1.136 0.254 RESID 212 (E): -2.212 ----- 0.869 0.117 -0.970 -0.231 RESID 213 (E): 0.916 ----- 1.302 -0.279 -0.792 0.152 RESID 214 (M): 1.362 ----- -0.987 0.121 -0.447 0.014 RESID 215 (M): -2.325 ----- 1.524 0.478 -0.327 0.338 RESID 216 (T): 1.975 ----- -0.209 -0.174 -0.658 0.271 RESID 217 (A): -1.176 ----- 1.166 0.072 -0.527 -0.175 RESID 218 (C): -4.586 ----- 1.724 1.671 -0.819 -0.353 RESID 219 (Q): 1.006 ----- 0.066 1.065 -0.406 0.067 RESID 220 (G): -2.729 ----- 0.505 -0.379 ----- -0.071 DATA CS_STAT_INFO N RMS: 2.403 ppm Count: 168 Average Difference: 0.072 +/- 2.410 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.014 ppm Count: 179 Average Difference: -0.088 +/- 1.013 ppm DATA CS_STAT_INFO CA RMS: 1.207 ppm Count: 188 Average Difference: 0.328 +/- 1.164 ppm DATA CS_STAT_INFO CB RMS: 1.284 ppm Count: 164 Average Difference: 0.958 +/- 0.858 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 168 Average Difference: 0.005 +/- 0.458 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 119.760 2.037 RESID 2 (I): C 175.076 175.076 175.787 -0.711 RESID 2 (I): CA 60.065 60.065 60.213 -0.148 RESID 2 (I): CB 36.922 36.922 40.821 -3.898 RESID 2 (I): H 8.833 8.833 8.117 0.716 RESID 3 (V): N 123.386 123.386 124.515 -1.129 RESID 3 (V): C 173.600 173.600 173.897 -0.297 RESID 3 (V): CA 58.889 58.889 59.980 -1.091 RESID 3 (V): CB 34.329 34.329 36.328 -1.999 RESID 3 (V): H 8.866 8.866 9.109 -0.243 RESID 4 (Q): N 122.509 122.509 121.301 1.208 RESID 4 (Q): C 176.878 176.878 175.532 1.346 RESID 4 (Q): CA 54.598 54.598 53.937 0.661 RESID 4 (Q): CB 29.830 29.830 29.366 0.463 RESID 4 (Q): H 8.295 8.295 8.449 -0.154 RESID 5 (N): N 124.919 124.919 121.013 3.906 RESID 5 (N): C 177.265 177.265 177.525 -0.260 RESID 5 (N): CA 50.735 50.735 52.914 -2.179 RESID 5 (N): CB 38.044 38.044 39.559 -1.516 RESID 5 (N): H 8.826 8.826 8.855 -0.029 RESID 6 (L): N 119.054 119.054 123.719 -4.665 RESID 6 (L): C 178.117 178.117 177.903 0.214 RESID 6 (L): CA 57.091 57.091 57.240 -0.149 RESID 6 (L): CB 40.486 40.486 41.337 -0.851 RESID 6 (L): H 8.122 8.122 8.703 -0.581 RESID 7 (Q): N 116.418 116.418 117.153 -0.735 RESID 7 (Q): C 176.219 176.219 176.225 -0.006 RESID 7 (Q): CA 55.744 55.744 55.788 -0.044 RESID 7 (Q): CB 27.704 27.704 28.738 -1.034 RESID 7 (Q): H 7.508 7.508 8.168 -0.659 RESID 8 (G): N 108.195 108.195 106.164 2.031 RESID 8 (G): C 174.173 174.173 174.002 0.171 RESID 8 (G): CA 44.989 44.989 45.151 -0.162 RESID 8 (G): H 8.030 8.030 7.570 0.460 RESID 9 (Q): N 120.479 120.479 119.348 1.131 RESID 9 (Q): C 175.131 175.131 175.534 -0.403 RESID 9 (Q): CA 53.889 53.889 55.185 -1.296 RESID 9 (Q): CB 28.735 28.735 29.249 -0.514 RESID 9 (Q): H 7.856 7.856 8.032 -0.176 RESID 10 (M): N 121.290 121.290 123.025 -1.735 RESID 10 (M): C 175.928 175.928 176.047 -0.119 RESID 10 (M): CA 53.759 53.759 54.433 -0.674 RESID 10 (M): CB 30.347 30.347 31.169 -0.822 RESID 10 (M): H 8.403 8.403 8.602 -0.199 RESID 11 (V): N 120.364 120.364 122.946 -2.582 RESID 11 (V): C 174.208 174.208 174.530 -0.322 RESID 11 (V): CA 59.235 59.235 60.012 -0.777 RESID 11 (V): CB 34.606 34.606 35.698 -1.092 RESID 11 (V): H 9.036 9.036 9.052 -0.016 RESID 12 (H): N 121.877 121.877 121.990 -0.113 RESID 12 (H): CA 56.827 56.827 55.249 1.578 RESID 12 (H): CB 31.713 31.713 31.169 0.543 RESID 12 (H): H 8.642 8.642 8.541 0.101 RESID 13 (Q): N 126.102 126.102 127.122 -1.020 RESID 13 (Q): C 173.703 173.703 173.893 -0.190 RESID 13 (Q): CA 53.626 53.626 54.243 -0.617 RESID 13 (Q): CB 31.524 31.524 30.969 0.555 RESID 13 (Q): H 7.905 7.905 7.762 0.143 RESID 14 (A): N 125.798 125.798 127.020 -1.222 RESID 14 (A): C 178.115 178.115 177.986 0.129 RESID 14 (A): CA 51.739 51.739 52.060 -0.322 RESID 14 (A): CB 18.009 18.009 19.670 -1.661 RESID 14 (A): H 8.248 8.248 8.210 0.038 RESID 15 (I): N 121.853 121.853 118.460 3.393 RESID 15 (I): C 174.670 174.670 176.030 -1.360 RESID 15 (I): CA 61.604 61.604 61.500 0.104 RESID 15 (I): CB 37.613 37.613 38.076 -0.463 RESID 15 (I): H 8.207 8.207 8.380 -0.173 RESID 16 (S): N 123.681 123.681 122.308 1.373 RESID 16 (S): C 174.298 174.298 174.493 -0.195 RESID 16 (S): CA 55.823 55.823 57.164 -1.341 RESID 16 (S): CB 63.057 63.057 63.450 -0.393 RESID 16 (S): H 8.391 8.391 8.417 -0.026 RESID 17 (P): C 178.827 178.827 177.983 0.844 RESID 17 (P): CA 65.038 65.038 65.309 -0.271 RESID 17 (P): CB 31.142 31.142 31.754 -0.612 RESID 18 (R): N 116.467 116.467 116.213 0.254 RESID 18 (R): C 179.351 179.351 178.068 1.283 RESID 18 (R): CA 58.853 58.853 59.412 -0.559 RESID 18 (R): CB 28.926 28.926 29.165 -0.239 RESID 18 (R): H 7.914 7.914 8.572 -0.658 RESID 19 (T): N 119.838 119.838 118.185 1.653 RESID 19 (T): C 175.796 175.796 176.483 -0.687 RESID 19 (T): CA 65.919 65.919 66.503 -0.584 RESID 19 (T): CB 67.762 67.762 68.438 -0.676 RESID 19 (T): H 7.620 7.620 7.283 0.337 RESID 20 (L): N 121.383 121.383 122.977 -1.594 RESID 20 (L): C 178.591 178.591 178.638 -0.047 RESID 20 (L): CA 57.802 57.802 58.242 -0.440 RESID 20 (L): CB 40.426 40.426 41.994 -1.568 RESID 20 (L): H 7.963 7.963 8.574 -0.611 RESID 21 (N): N 116.284 116.284 117.576 -1.292 RESID 21 (N): C 177.526 177.526 177.511 0.015 RESID 21 (N): CA 55.679 55.679 56.248 -0.569 RESID 21 (N): CB 37.657 37.657 38.346 -0.689 RESID 21 (N): H 8.518 8.518 8.343 0.175 RESID 22 (A): N 122.464 122.464 123.355 -0.891 RESID 22 (A): CA 54.486 54.486 55.145 -0.659 RESID 22 (A): CB 17.409 17.409 18.095 -0.685 RESID 22 (A): H 7.686 7.686 7.975 -0.289 RESID 23 (W): C 175.906 175.906 178.105 -2.199 RESID 23 (W): CA 58.118 58.118 60.132 -2.014 RESID 24 (V): N 118.364 118.364 118.502 -0.138 RESID 24 (V): C 178.306 178.306 177.812 0.494 RESID 24 (V): CA 66.121 66.121 65.956 0.166 RESID 24 (V): CB 30.675 30.675 31.089 -0.414 RESID 24 (V): H 8.211 8.211 8.041 0.170 RESID 25 (K): N 118.058 118.058 121.274 -3.216 RESID 25 (K): C 178.704 178.704 178.607 0.097 RESID 25 (K): CA 58.386 58.386 59.469 -1.083 RESID 25 (K): CB 30.792 30.792 32.371 -1.579 RESID 25 (K): H 7.664 7.664 7.531 0.133 RESID 26 (V): C 177.469 177.469 178.016 -0.547 RESID 26 (V): CA 65.601 65.601 66.765 -1.164 RESID 27 (V): N 120.450 120.450 119.437 1.013 RESID 27 (V): C 179.017 179.017 177.670 1.347 RESID 27 (V): CA 65.332 65.332 66.304 -0.972 RESID 27 (V): H 7.267 7.267 7.387 -0.120 RESID 28 (E): N 120.013 120.013 118.735 1.278 RESID 28 (E): C 178.548 178.548 179.159 -0.611 RESID 28 (E): CA 58.829 58.829 59.034 -0.205 RESID 28 (E): CB 28.996 28.996 29.421 -0.425 RESID 28 (E): H 8.152 8.152 7.501 0.651 RESID 29 (E): N 116.341 116.341 118.399 -2.058 RESID 29 (E): C 178.425 178.425 178.797 -0.372 RESID 29 (E): CA 58.074 58.074 58.060 0.014 RESID 29 (E): CB 29.963 29.963 30.213 -0.250 RESID 29 (E): H 8.016 8.016 8.083 -0.067 RESID 30 (K): N 115.917 115.917 119.871 -3.954 RESID 30 (K): C 176.723 176.723 175.622 1.101 RESID 30 (K): CA 54.979 54.979 54.056 0.923 RESID 30 (K): CB 31.428 31.428 30.143 1.285 RESID 30 (K): H 8.305 8.305 8.299 0.006 RESID 31 (A): N 123.568 123.568 123.254 0.314 RESID 31 (A): C 174.002 174.002 176.635 -2.633 RESID 31 (A): CA 52.659 52.659 54.351 -1.692 RESID 31 (A): CB 16.561 16.561 18.356 -1.795 RESID 31 (A): H 7.776 7.776 7.241 0.535 RESID 32 (F): N 113.734 113.734 117.202 -3.468 RESID 32 (F): C 174.655 174.655 174.698 -0.043 RESID 32 (F): CA 57.609 57.609 55.750 1.859 RESID 32 (F): CB 36.684 36.684 37.950 -1.266 RESID 32 (F): H 7.165 7.165 8.018 -0.853 RESID 33 (S): N 114.771 114.771 118.792 -4.021 RESID 33 (S): C 173.330 173.330 174.523 -1.193 RESID 33 (S): CA 56.575 56.575 57.922 -1.347 RESID 33 (S): CB 62.710 62.710 63.529 -0.819 RESID 33 (S): H 7.103 7.103 7.491 -0.388 RESID 34 (P): C 178.587 178.587 178.293 0.294 RESID 34 (P): CA 65.758 65.758 65.374 0.384 RESID 34 (P): CB 30.853 30.853 31.827 -0.974 RESID 35 (E): N 116.146 116.146 116.665 -0.519 RESID 35 (E): C 177.344 177.344 178.124 -0.780 RESID 35 (E): CA 58.325 58.325 59.044 -0.719 RESID 35 (E): CB 28.896 28.896 28.881 0.015 RESID 35 (E): H 8.524 8.524 8.472 0.052 RESID 36 (V): N 117.234 117.234 119.808 -2.574 RESID 36 (V): C 176.812 176.812 177.090 -0.278 RESID 36 (V): CA 64.662 64.662 65.865 -1.203 RESID 36 (V): CB 30.815 30.815 31.919 -1.103 RESID 36 (V): H 8.182 8.182 7.921 0.261 RESID 37 (I): N 119.576 119.576 120.632 -1.056 RESID 37 (I): C 175.364 175.364 174.905 0.459 RESID 37 (I): CA 67.294 67.294 67.176 0.118 RESID 37 (I): CB 34.073 34.073 35.540 -1.467 RESID 37 (I): H 7.438 7.438 7.587 -0.149 RESID 38 (P): C 180.208 180.208 178.871 1.337 RESID 38 (P): CA 64.949 64.949 66.058 -1.109 RESID 38 (P): CB 29.647 29.647 31.421 -1.774 RESID 39 (M): N 116.366 116.366 117.237 -0.871 RESID 39 (M): C 177.328 177.328 178.376 -1.048 RESID 39 (M): CA 57.774 57.774 58.069 -0.295 RESID 39 (M): CB 31.107 31.107 32.011 -0.904 RESID 39 (M): H 7.018 7.018 7.610 -0.592 RESID 40 (F): N 120.980 120.980 120.943 0.037 RESID 40 (F): C 178.739 178.739 177.416 1.323 RESID 40 (F): CA 61.458 61.458 61.604 -0.146 RESID 40 (F): CB 37.615 37.615 38.862 -1.247 RESID 40 (F): H 8.748 8.748 8.907 -0.159 RESID 41 (S): N 114.837 114.837 114.950 -0.113 RESID 41 (S): C 175.784 175.784 176.116 -0.332 RESID 41 (S): CA 61.979 61.979 61.083 0.896 RESID 41 (S): H 8.327 8.327 8.090 0.237 RESID 42 (A): N 122.409 122.409 123.815 -1.406 RESID 42 (A): C 180.423 180.423 180.019 0.404 RESID 42 (A): CA 54.191 54.191 54.595 -0.404 RESID 42 (A): CB 17.418 17.418 19.008 -1.590 RESID 42 (A): H 7.703 7.703 7.546 0.157 RESID 43 (L): C 176.663 176.663 178.374 -1.711 RESID 43 (L): CA 55.701 55.701 56.934 -1.233 RESID 44 (S): N 109.630 109.630 113.118 -3.488 RESID 44 (S): C 174.789 174.789 173.530 1.259 RESID 44 (S): CA 57.060 57.060 58.224 -1.164 RESID 44 (S): CB 62.801 62.801 62.657 0.144 RESID 44 (S): H 7.083 7.083 7.507 -0.424 RESID 45 (E): N 125.573 125.573 121.670 3.903 RESID 45 (E): C 178.209 178.209 177.377 0.832 RESID 45 (E): CA 57.828 57.828 57.862 -0.034 RESID 45 (E): CB 28.286 28.286 29.525 -1.239 RESID 45 (E): H 7.005 7.005 6.981 0.024 RESID 46 (G): N 115.883 115.883 110.397 5.486 RESID 46 (G): C 174.335 174.335 174.171 0.164 RESID 46 (G): CA 45.438 45.438 45.135 0.303 RESID 46 (G): H 9.218 9.218 8.456 0.762 RESID 47 (A): N 120.289 120.289 124.739 -4.450 RESID 47 (A): C 178.457 178.457 177.057 1.400 RESID 47 (A): CA 52.699 52.699 52.087 0.612 RESID 47 (A): CB 19.300 19.300 19.543 -0.243 RESID 47 (A): H 7.425 7.425 7.474 -0.049 RESID 48 (T): N 109.456 109.456 116.278 -6.822 RESID 48 (T): C 174.625 174.625 174.522 0.103 RESID 48 (T): CA 59.497 59.497 60.288 -0.791 RESID 48 (T): CB 68.913 68.913 68.419 0.494 RESID 48 (T): H 8.714 8.714 8.169 0.545 RESID 49 (P): C 176.943 176.943 178.273 -1.330 RESID 49 (P): CA 66.751 66.751 66.329 0.422 RESID 49 (P): CB 29.736 29.736 31.569 -1.833 RESID 50 (Q): N 116.430 116.430 117.425 -0.995 RESID 50 (Q): C 178.919 178.919 177.758 1.161 RESID 50 (Q): CA 59.693 59.693 58.946 0.747 RESID 50 (Q): CB 28.084 28.084 27.910 0.174 RESID 50 (Q): H 8.343 8.343 7.885 0.458 RESID 51 (D): N 120.777 120.777 120.593 0.184 RESID 51 (D): C 178.224 178.224 179.091 -0.867 RESID 51 (D): CA 57.243 57.243 57.312 -0.069 RESID 51 (D): CB 40.659 40.659 40.463 0.196 RESID 51 (D): H 7.911 7.911 7.678 0.233 RESID 52 (L): N 120.348 120.348 119.505 0.843 RESID 52 (L): C 178.982 178.982 179.062 -0.080 RESID 52 (L): CA 57.719 57.719 58.179 -0.460 RESID 52 (L): CB 39.370 39.370 41.770 -2.401 RESID 52 (L): H 8.047 8.047 8.309 -0.262 RESID 53 (N): N 118.184 118.184 116.704 1.480 RESID 53 (N): C 178.149 178.149 177.526 0.623 RESID 53 (N): CA 56.040 56.040 56.188 -0.148 RESID 53 (N): CB 36.716 36.716 38.606 -1.890 RESID 53 (N): H 8.598 8.598 8.362 0.236 RESID 54 (T): N 120.221 120.221 117.910 2.311 RESID 54 (T): C 177.093 177.093 176.858 0.235 RESID 54 (T): CA 66.747 66.747 66.749 -0.002 RESID 54 (T): CB 67.605 67.605 68.597 -0.991 RESID 54 (T): H 8.376 8.376 8.028 0.348 RESID 55 (M): N 120.351 120.351 119.868 0.483 RESID 55 (M): C 179.471 179.471 179.315 0.156 RESID 55 (M): CA 59.922 59.922 57.693 2.229 RESID 55 (M): CB 32.091 32.091 31.690 0.401 RESID 55 (M): H 7.899 7.899 8.019 -0.120 RESID 56 (L): N 121.056 121.056 119.455 1.601 RESID 56 (L): C 178.977 178.977 179.720 -0.743 RESID 56 (L): CA 57.792 57.792 57.663 0.129 RESID 56 (L): CB 40.223 40.223 41.389 -1.166 RESID 56 (L): H 8.531 8.531 8.111 0.420 RESID 57 (N): N 116.462 116.462 118.027 -1.565 RESID 57 (N): C 177.102 177.102 177.708 -0.606 RESID 57 (N): CA 54.773 54.773 55.941 -1.168 RESID 57 (N): CB 37.592 37.592 38.712 -1.120 RESID 57 (N): H 8.376 8.376 8.614 -0.238 RESID 58 (T): N 111.759 111.759 112.953 -1.194 RESID 58 (T): C 174.958 174.958 175.895 -0.937 RESID 58 (T): CA 63.640 63.640 65.014 -1.374 RESID 58 (T): CB 69.069 69.069 69.425 -0.356 RESID 58 (T): H 7.485 7.485 7.773 -0.288 RESID 59 (V): N 120.111 120.111 116.323 3.788 RESID 59 (V): C 175.994 175.994 176.135 -0.141 RESID 59 (V): CA 62.564 62.564 59.691 2.873 RESID 59 (V): CB 30.523 30.523 31.170 -0.647 RESID 59 (V): H 7.304 7.304 7.571 -0.267 RESID 60 (G): N 113.268 113.268 111.101 2.167 RESID 60 (G): C 174.472 174.472 175.240 -0.768 RESID 60 (G): CA 44.892 44.892 47.181 -2.289 RESID 60 (G): H 8.192 8.192 7.469 0.723 RESID 61 (G): N 108.982 108.982 107.962 1.020 RESID 61 (G): C 173.931 173.931 175.353 -1.422 RESID 61 (G): CA 44.891 44.891 45.857 -0.966 RESID 61 (G): H 8.208 8.208 8.262 -0.054 RESID 62 (H): N 119.366 119.366 122.057 -2.691 RESID 62 (H): CA 55.375 55.375 55.549 -0.174 RESID 62 (H): CB 28.338 28.338 27.901 0.437 RESID 62 (H): H 8.250 8.250 7.596 0.654 RESID 63 (Q): N 120.109 120.109 125.518 -5.409 RESID 63 (Q): C 178.616 178.616 177.064 1.552 RESID 63 (Q): CA 60.120 60.120 59.852 0.267 RESID 63 (Q): CB 27.520 27.520 28.900 -1.380 RESID 63 (Q): H 8.314 8.314 7.945 0.369 RESID 64 (A): N 122.074 122.074 121.891 0.183 RESID 64 (A): C 180.645 180.645 179.055 1.590 RESID 64 (A): CA 54.781 54.781 54.765 0.016 RESID 64 (A): CB 16.830 16.830 17.993 -1.163 RESID 64 (A): H 8.641 8.641 8.483 0.158 RESID 65 (A): N 122.037 122.037 120.433 1.604 RESID 65 (A): C 179.165 179.165 178.915 0.250 RESID 65 (A): CA 54.300 54.300 54.799 -0.499 RESID 65 (A): CB 17.403 17.403 18.353 -0.950 RESID 65 (A): H 7.947 7.947 7.979 -0.032 RESID 66 (M): N 115.905 115.905 118.853 -2.948 RESID 66 (M): C 179.427 179.427 178.372 1.055 RESID 66 (M): CA 56.210 56.210 58.468 -2.258 RESID 66 (M): CB 29.680 29.680 32.100 -2.420 RESID 66 (M): H 8.328 8.328 8.541 -0.213 RESID 67 (Q): N 120.620 120.620 118.616 2.004 RESID 67 (Q): C 178.381 178.381 178.682 -0.301 RESID 67 (Q): CA 58.494 58.494 58.884 -0.390 RESID 67 (Q): CB 26.902 26.902 28.571 -1.669 RESID 67 (Q): H 8.177 8.177 8.228 -0.051 RESID 68 (M): N 119.708 119.708 118.827 0.881 RESID 68 (M): C 179.669 179.669 178.785 0.884 RESID 68 (M): CA 58.422 58.422 57.642 0.780 RESID 68 (M): CB 31.717 31.717 31.845 -0.128 RESID 68 (M): H 7.565 7.565 7.760 -0.195 RESID 69 (L): N 123.233 123.233 120.208 3.025 RESID 69 (L): C 178.454 178.454 179.098 -0.644 RESID 69 (L): CA 58.509 58.509 58.140 0.369 RESID 69 (L): CB 40.712 40.712 41.124 -0.412 RESID 69 (L): H 8.292 8.292 8.525 -0.233 RESID 70 (K): N 119.545 119.545 119.392 0.153 RESID 70 (K): C 178.891 178.891 178.908 -0.017 RESID 70 (K): CA 59.369 59.369 60.570 -1.201 RESID 70 (K): CB 30.800 30.800 32.099 -1.300 RESID 70 (K): H 8.309 8.309 8.357 -0.048 RESID 71 (E): N 119.052 119.052 118.369 0.683 RESID 71 (E): C 179.463 179.463 179.187 0.276 RESID 71 (E): CA 59.085 59.085 59.401 -0.316 RESID 71 (E): CB 28.395 28.395 29.376 -0.981 RESID 71 (E): H 8.167 8.167 7.875 0.292 RESID 72 (T): N 117.959 117.959 117.189 0.770 RESID 72 (T): C 175.916 175.916 176.867 -0.951 RESID 72 (T): CA 66.929 66.929 67.175 -0.246 RESID 72 (T): CB 68.245 68.245 68.599 -0.354 RESID 72 (T): H 7.798 7.798 7.735 0.063 RESID 73 (I): N 122.304 122.304 122.078 0.226 RESID 73 (I): C 176.862 176.862 177.683 -0.821 RESID 73 (I): CA 65.578 65.578 65.815 -0.237 RESID 73 (I): CB 37.005 37.005 37.911 -0.906 RESID 73 (I): H 8.264 8.264 8.645 -0.381 RESID 74 (N): N 116.969 116.969 117.803 -0.834 RESID 74 (N): C 178.642 178.642 177.463 1.179 RESID 74 (N): CA 55.608 55.608 56.590 -0.982 RESID 74 (N): CB 36.993 36.993 38.403 -1.410 RESID 74 (N): H 8.168 8.168 8.543 -0.375 RESID 75 (E): N 122.119 122.119 120.506 1.613 RESID 75 (E): C 179.549 179.549 178.692 0.857 RESID 75 (E): CA 58.922 58.922 59.142 -0.220 RESID 75 (E): CB 28.408 28.408 29.272 -0.864 RESID 75 (E): H 7.917 7.917 7.879 0.038 RESID 76 (E): N 120.864 120.864 119.266 1.598 RESID 76 (E): C 179.419 179.419 178.388 1.031 RESID 76 (E): CA 57.666 57.666 58.485 -0.819 RESID 76 (E): CB 26.090 26.090 28.879 -2.789 RESID 76 (E): H 8.093 8.093 8.134 -0.041 RESID 77 (A): N 124.313 124.313 121.134 3.179 RESID 77 (A): C 178.886 178.886 179.200 -0.314 RESID 77 (A): CA 54.409 54.409 55.035 -0.626 RESID 77 (A): CB 16.646 16.646 18.239 -1.593 RESID 77 (A): H 8.252 8.252 8.038 0.214 RESID 78 (A): N 119.677 119.677 120.624 -0.947 RESID 78 (A): C 181.363 181.363 179.409 1.954 RESID 78 (A): CA 54.216 54.216 54.709 -0.493 RESID 78 (A): CB 16.780 16.780 18.298 -1.518 RESID 78 (A): H 7.448 7.448 7.713 -0.265 RESID 79 (E): N 121.439 121.439 119.788 1.651 RESID 79 (E): C 178.435 178.435 178.057 0.378 RESID 79 (E): CA 58.108 58.108 58.613 -0.505 RESID 79 (E): CB 28.086 28.086 29.432 -1.346 RESID 79 (E): H 7.703 7.703 7.654 0.049 RESID 80 (W): N 121.542 121.542 121.690 -0.148 RESID 80 (W): C 179.638 179.638 177.760 1.878 RESID 80 (W): CA 61.332 61.332 60.923 0.409 RESID 80 (W): CB 28.839 28.839 29.498 -0.659 RESID 80 (W): H 8.403 8.403 8.665 -0.262 RESID 81 (D): N 120.032 120.032 117.838 2.194 RESID 81 (D): C 178.560 178.560 179.259 -0.699 RESID 81 (D): CA 57.136 57.136 57.111 0.025 RESID 81 (D): CB 38.998 38.998 39.954 -0.956 RESID 81 (D): H 8.160 8.160 8.210 -0.050 RESID 82 (R): N 121.010 121.010 120.010 1.000 RESID 82 (R): C 178.218 178.218 178.011 0.207 RESID 82 (R): CA 58.773 58.773 58.173 0.600 RESID 82 (R): CB 29.634 29.634 29.994 -0.360 RESID 82 (R): H 7.773 7.773 7.431 0.342 RESID 83 (L): N 117.073 117.073 116.900 0.173 RESID 83 (L): C 176.303 176.303 177.262 -0.959 RESID 83 (L): CA 54.728 54.728 56.139 -1.411 RESID 83 (L): CB 41.595 41.595 42.349 -0.754 RESID 83 (L): H 7.524 7.524 7.903 -0.379 RESID 84 (H): N 117.332 117.332 114.524 2.808 RESID 84 (H): CA 52.667 52.667 52.780 -0.113 RESID 84 (H): CB 26.492 26.492 28.605 -2.113 RESID 84 (H): H 7.605 7.605 7.959 -0.354 RESID 85 (P): C 177.121 177.121 177.144 -0.023 RESID 85 (P): CA 62.693 62.693 62.657 0.036 RESID 85 (P): CB 30.970 30.970 32.412 -1.442 RESID 86 (V): N 121.026 121.026 122.349 -1.323 RESID 86 (V): C 176.285 176.285 175.757 0.528 RESID 86 (V): CA 61.702 61.702 63.163 -1.461 RESID 86 (V): CB 31.980 31.980 32.704 -0.724 RESID 86 (V): H 8.128 8.128 8.254 -0.126 RESID 87 (H): N 125.331 125.331 126.224 -0.893 RESID 87 (H): CA 55.413 55.413 55.358 0.055 RESID 87 (H): CB 29.192 29.192 31.475 -2.283 RESID 87 (H): H 8.764 8.764 8.477 0.287 RESID 88 (A): N 127.669 127.669 129.344 -1.675 RESID 88 (A): C 177.486 177.486 177.654 -0.168 RESID 88 (A): CA 51.838 51.838 52.269 -0.431 RESID 88 (A): CB 18.382 18.382 19.048 -0.666 RESID 88 (A): H 8.390 8.390 8.413 -0.023 RESID 89 (G): N 109.329 109.329 107.711 1.618 RESID 89 (G): C 171.236 171.236 172.668 -1.432 RESID 89 (G): CA 43.948 43.948 44.364 -0.416 RESID 89 (G): H 7.941 7.941 7.080 0.861 RESID 90 (P): C 176.958 176.958 176.145 0.813 RESID 90 (P): CA 62.511 62.511 62.795 -0.284 RESID 90 (P): CB 31.228 31.228 32.435 -1.207 RESID 91 (I): N 122.182 122.182 117.200 4.982 RESID 91 (I): C 175.783 175.783 175.737 0.046 RESID 91 (I): CA 59.715 59.715 60.178 -0.463 RESID 91 (I): CB 37.690 37.690 38.656 -0.966 RESID 91 (I): H 8.241 8.241 7.981 0.260 RESID 92 (A): N 130.752 130.752 129.960 0.792 RESID 92 (A): C 175.049 175.049 177.329 -2.280 RESID 92 (A): CA 50.053 50.053 50.626 -0.573 RESID 92 (A): CB 17.025 17.025 18.251 -1.226 RESID 92 (A): H 8.263 8.263 8.477 -0.214 RESID 93 (P): C 178.175 178.175 177.186 0.989 RESID 93 (P): CA 63.531 63.531 64.448 -0.917 RESID 93 (P): CB 30.598 30.598 31.846 -1.248 RESID 94 (G): N 112.274 112.274 104.250 8.024 RESID 94 (G): C 174.269 174.269 173.654 0.615 RESID 94 (G): CA 44.950 44.950 44.739 0.211 RESID 94 (G): H 8.613 8.613 8.068 0.545 RESID 95 (Q): N 120.049 120.049 119.304 0.745 RESID 95 (Q): C 175.195 175.195 174.722 0.473 RESID 95 (Q): CA 54.181 54.181 54.657 -0.476 RESID 95 (Q): CB 28.964 28.964 31.136 -2.172 RESID 95 (Q): H 7.788 7.788 7.849 -0.061 RESID 96 (M): N 121.542 121.542 119.540 2.002 RESID 96 (M): C 176.075 176.075 175.586 0.489 RESID 96 (M): CA 54.302 54.302 53.514 0.788 RESID 96 (M): CB 33.487 33.487 34.781 -1.294 RESID 96 (M): H 8.414 8.414 8.234 0.180 RESID 97 (R): N 123.895 123.895 122.303 1.592 RESID 97 (R): C 174.886 174.886 176.129 -1.243 RESID 97 (R): CA 54.851 54.851 56.587 -1.736 RESID 97 (R): CB 29.102 29.102 30.770 -1.668 RESID 97 (R): H 8.668 8.668 8.462 0.206 RESID 98 (E): N 123.454 123.454 123.476 -0.022 RESID 98 (E): C 174.698 174.698 175.631 -0.933 RESID 98 (E): CA 53.934 53.934 54.671 -0.737 RESID 98 (E): CB 28.870 28.870 29.462 -0.592 RESID 98 (E): H 8.640 8.640 8.871 -0.231 RESID 99 (P): C 177.310 177.310 176.729 0.581 RESID 99 (P): CA 62.255 62.255 61.987 0.268 RESID 100 (R): N 122.249 122.249 121.240 1.009 RESID 100 (R): C 178.541 178.541 178.500 0.041 RESID 100 (R): CA 52.791 52.791 53.857 -1.066 RESID 100 (R): CB 29.651 29.651 31.213 -1.562 RESID 100 (R): H 9.705 9.705 8.386 1.319 RESID 101 (G): N 117.171 117.171 108.560 8.611 RESID 101 (G): C 176.082 176.082 175.784 0.298 RESID 101 (G): CA 47.978 47.978 47.651 0.327 RESID 101 (G): H 11.576 11.576 9.133 2.443 RESID 102 (S): N 115.107 115.107 115.010 0.097 RESID 102 (S): C 176.928 176.928 176.502 0.426 RESID 102 (S): CA 60.505 60.505 60.861 -0.356 RESID 102 (S): CB 61.273 61.273 62.539 -1.266 RESID 102 (S): H 9.200 9.200 8.476 0.724 RESID 103 (D): N 123.327 123.327 123.292 0.035 RESID 103 (D): C 179.792 179.792 177.864 1.928 RESID 103 (D): CA 56.436 56.436 56.993 -0.557 RESID 103 (D): CB 40.660 40.660 40.442 0.218 RESID 103 (D): H 7.313 7.313 7.383 -0.070 RESID 104 (I): N 126.089 126.089 118.978 7.111 RESID 104 (I): C 172.708 172.708 176.442 -3.734 RESID 104 (I): CA 65.268 65.268 63.977 1.291 RESID 104 (I): CB 35.733 35.733 37.417 -1.684 RESID 104 (I): H 7.376 7.376 7.432 -0.056 RESID 105 (A): N 112.574 112.574 118.075 -5.501 RESID 105 (A): C 177.245 177.245 177.414 -0.169 RESID 105 (A): CA 50.158 50.158 51.698 -1.540 RESID 105 (A): CB 17.583 17.583 19.150 -1.567 RESID 105 (A): H 6.905 6.905 7.530 -0.625 RESID 106 (G): N 102.545 102.545 106.354 -3.809 RESID 106 (G): C 173.806 173.806 175.583 -1.777 RESID 106 (G): CA 44.935 44.935 46.036 -1.101 RESID 106 (G): H 6.901 6.901 7.314 -0.413 RESID 107 (T): N 113.545 113.545 115.453 -1.908 RESID 107 (T): C 176.994 176.994 175.843 1.151 RESID 107 (T): CA 63.491 63.491 64.917 -1.426 RESID 107 (T): CB 68.163 68.163 69.007 -0.843 RESID 107 (T): H 8.167 8.167 7.944 0.223 RESID 108 (T): N 106.587 106.587 112.469 -5.882 RESID 108 (T): C 173.286 173.286 174.266 -0.980 RESID 108 (T): CA 60.644 60.644 61.527 -0.883 RESID 108 (T): CB 68.841 68.841 69.685 -0.844 RESID 108 (T): H 7.078 7.078 7.584 -0.506 RESID 109 (S): N 112.545 112.545 117.104 -4.559 RESID 109 (S): C 174.072 174.072 173.666 0.406 RESID 109 (S): CA 53.759 53.759 57.064 -3.305 RESID 109 (S): CB 65.925 65.925 66.766 -0.841 RESID 109 (S): H 7.063 7.063 7.740 -0.677 RESID 110 (T): N 113.000 113.000 113.992 -0.992 RESID 110 (T): C 175.876 175.876 175.731 0.145 RESID 110 (T): CA 59.109 59.109 60.109 -1.000 RESID 110 (T): CB 70.769 70.769 70.384 0.385 RESID 110 (T): H 8.787 8.787 8.515 0.272 RESID 111 (L): N 122.955 122.955 123.459 -0.504 RESID 111 (L): C 178.190 178.190 178.472 -0.282 RESID 111 (L): CA 57.509 57.509 57.952 -0.443 RESID 111 (L): CB 39.984 39.984 41.185 -1.201 RESID 111 (L): H 8.744 8.744 8.634 0.110 RESID 112 (Q): N 116.038 116.038 118.163 -2.125 RESID 112 (Q): C 179.694 179.694 178.355 1.339 RESID 112 (Q): CA 59.104 59.104 59.483 -0.380 RESID 112 (Q): CB 26.831 26.831 28.176 -1.345 RESID 112 (Q): H 8.087 8.087 8.851 -0.764 RESID 113 (E): N 121.141 121.141 119.698 1.443 RESID 113 (E): C 177.739 177.739 178.953 -1.214 RESID 113 (E): CA 58.363 58.363 59.082 -0.719 RESID 113 (E): CB 28.268 28.268 29.162 -0.894 RESID 113 (E): H 7.597 7.597 7.632 -0.035 RESID 114 (Q): N 118.191 118.191 119.305 -1.114 RESID 114 (Q): C 178.242 178.242 178.464 -0.222 RESID 114 (Q): CA 59.584 59.584 59.439 0.145 RESID 114 (Q): CB 26.944 26.944 28.834 -1.890 RESID 114 (Q): H 7.939 7.939 8.152 -0.213 RESID 115 (I): N 118.450 118.450 119.648 -1.198 RESID 115 (I): C 179.560 179.560 178.468 1.092 RESID 115 (I): CA 65.128 65.128 63.659 1.469 RESID 115 (I): CB 37.374 37.374 36.738 0.636 RESID 115 (I): H 8.568 8.568 8.635 -0.067 RESID 116 (G): N 111.333 111.333 108.256 3.077 RESID 116 (G): C 176.068 176.068 175.744 0.324 RESID 116 (G): CA 46.753 46.753 46.825 -0.072 RESID 116 (G): H 8.096 8.096 8.150 -0.054 RESID 117 (W): N 121.898 121.898 121.080 0.818 RESID 117 (W): C 178.922 178.922 178.202 0.720 RESID 117 (W): CA 61.621 61.621 58.776 2.845 RESID 117 (W): CB 26.857 26.857 29.471 -2.614 RESID 117 (W): H 8.209 8.209 7.809 0.400 RESID 118 (M): N 116.542 116.542 117.696 -1.154 RESID 118 (M): C 177.388 177.388 177.398 -0.010 RESID 118 (M): CA 59.236 59.236 57.889 1.347 RESID 118 (M): CB 33.926 33.926 32.679 1.247 RESID 118 (M): H 8.444 8.444 8.383 0.061 RESID 119 (T): N 105.059 105.059 108.881 -3.822 RESID 119 (T): C 173.698 173.698 174.595 -0.897 RESID 119 (T): CA 60.733 60.733 61.770 -1.037 RESID 119 (T): CB 69.513 69.513 69.415 0.098 RESID 119 (T): H 7.846 7.846 7.808 0.038 RESID 120 (H): N 123.771 123.771 123.968 -0.197 RESID 120 (H): CA 56.833 56.833 57.011 -0.178 RESID 120 (H): CB 28.064 28.064 30.912 -2.848 RESID 120 (H): H 7.164 7.164 7.761 -0.597 RESID 121 (N): N 119.903 119.903 119.520 0.383 RESID 121 (N): C 172.676 172.676 173.261 -0.585 RESID 121 (N): CA 48.856 48.856 50.133 -1.277 RESID 121 (N): CB 39.097 39.097 37.874 1.223 RESID 121 (N): H 7.343 7.343 7.395 -0.052 RESID 123 (P): C 177.534 177.534 176.363 1.171 RESID 123 (P): CA 63.741 63.741 62.838 0.903 RESID 123 (P): CB 31.775 31.775 32.181 -0.406 RESID 124 (I): N 122.849 122.849 122.111 0.738 RESID 124 (I): C 176.283 176.283 174.799 1.484 RESID 124 (I): CA 58.730 58.730 57.265 1.465 RESID 124 (I): CB 37.233 37.233 38.099 -0.866 RESID 124 (I): H 8.169 8.169 8.655 -0.486 RESID 125 (P): C 176.868 176.868 178.077 -1.209 RESID 125 (P): CA 62.385 62.385 62.197 0.188 RESID 125 (P): CB 27.782 27.782 29.546 -1.764 RESID 126 (V): N 116.294 116.294 117.105 -0.811 RESID 126 (V): C 176.590 176.590 176.954 -0.364 RESID 126 (V): CA 65.363 65.363 65.618 -0.255 RESID 126 (V): CB 29.835 29.835 30.904 -1.069 RESID 126 (V): H 8.970 8.970 8.150 0.820 RESID 127 (G): N 106.447 106.447 108.493 -2.046 RESID 127 (G): C 174.703 174.703 175.495 -0.792 RESID 127 (G): CA 46.749 46.749 47.252 -0.503 RESID 127 (G): H 7.652 7.652 8.301 -0.649 RESID 128 (E): N 121.623 121.623 122.143 -0.520 RESID 128 (E): C 179.564 179.564 178.978 0.586 RESID 128 (E): CA 57.803 57.803 59.131 -1.328 RESID 128 (E): CB 28.431 28.431 29.460 -1.029 RESID 128 (E): H 7.487 7.487 7.529 -0.042 RESID 129 (I): N 121.512 121.512 120.368 1.144 RESID 129 (I): C 176.160 176.160 177.278 -1.118 RESID 129 (I): CA 64.812 64.812 65.072 -0.260 RESID 129 (I): CB 37.048 37.048 37.671 -0.623 RESID 129 (I): H 7.989 7.989 8.034 -0.045 RESID 130 (Y): N 117.173 117.173 119.396 -2.223 RESID 130 (Y): C 178.253 178.253 177.026 1.227 RESID 130 (Y): CA 55.781 55.781 59.683 -3.902 RESID 130 (Y): CB 35.821 35.821 37.679 -1.858 RESID 130 (Y): H 7.165 7.165 7.592 -0.427 RESID 131 (K): N 116.783 116.783 119.505 -2.722 RESID 131 (K): C 177.704 177.704 178.615 -0.911 RESID 131 (K): CA 59.987 59.987 59.883 0.104 RESID 131 (K): CB 31.065 31.065 32.282 -1.217 RESID 131 (K): H 7.893 7.893 7.773 0.120 RESID 132 (R): N 118.109 118.109 119.988 -1.879 RESID 132 (R): C 179.163 179.163 178.775 0.388 RESID 132 (R): CA 59.443 59.443 58.981 0.462 RESID 132 (R): CB 28.311 28.311 29.493 -1.182 RESID 132 (R): H 7.444 7.444 7.837 -0.393 RESID 133 (W): N 122.208 122.208 118.510 3.698 RESID 133 (W): C 178.412 178.412 178.897 -0.485 RESID 133 (W): CA 57.982 57.982 58.615 -0.633 RESID 133 (W): CB 28.473 28.473 28.358 0.115 RESID 133 (W): H 7.848 7.848 7.583 0.265 RESID 134 (I): N 119.377 119.377 120.131 -0.754 RESID 134 (I): C 178.229 178.229 178.274 -0.045 RESID 134 (I): CA 64.967 64.967 65.731 -0.764 RESID 134 (I): CB 36.899 36.899 37.437 -0.538 RESID 134 (I): H 8.366 8.366 7.875 0.491 RESID 135 (I): N 121.583 121.583 120.005 1.578 RESID 135 (I): C 178.458 178.458 178.081 0.377 RESID 135 (I): CA 65.759 65.759 65.360 0.399 RESID 135 (I): CB 36.560 36.560 37.684 -1.124 RESID 135 (I): H 8.721 8.721 8.114 0.607 RESID 136 (L): N 122.910 122.910 120.904 2.006 RESID 136 (L): C 180.667 180.667 178.842 1.825 RESID 136 (L): CA 58.390 58.390 58.039 0.351 RESID 136 (L): CB 40.278 40.278 41.370 -1.093 RESID 136 (L): H 8.195 8.195 8.215 -0.020 RESID 137 (G): N 108.295 108.295 106.772 1.523 RESID 137 (G): C 175.559 175.559 176.145 -0.586 RESID 137 (G): CA 47.061 47.061 47.165 -0.104 RESID 137 (G): H 8.105 8.105 7.995 0.110 RESID 138 (L): N 123.082 123.082 122.332 0.750 RESID 138 (L): C 178.850 178.850 178.599 0.251 RESID 138 (L): CA 57.568 57.568 57.815 -0.246 RESID 138 (L): CB 40.986 40.986 41.493 -0.507 RESID 138 (L): H 9.333 9.333 8.264 1.069 RESID 139 (N): N 117.938 117.938 117.567 0.371 RESID 139 (N): C 177.742 177.742 177.385 0.357 RESID 139 (N): CA 56.583 56.583 56.784 -0.201 RESID 139 (N): CB 38.574 38.574 38.523 0.052 RESID 139 (N): H 8.607 8.607 8.344 0.263 RESID 140 (K): N 119.634 119.634 120.602 -0.968 RESID 140 (K): C 178.941 178.941 179.099 -0.158 RESID 140 (K): CA 59.532 59.532 59.332 0.200 RESID 140 (K): CB 31.590 31.590 32.379 -0.789 RESID 140 (K): H 7.489 7.489 7.551 -0.062 RESID 141 (I): N 120.495 120.495 119.807 0.688 RESID 141 (I): C 178.242 178.242 177.971 0.271 RESID 141 (I): CA 64.715 64.715 65.260 -0.545 RESID 141 (I): CB 37.361 37.361 38.142 -0.781 RESID 141 (I): H 7.820 7.820 7.996 -0.176 RESID 142 (V): N 118.963 118.963 119.277 -0.314 RESID 142 (V): C 178.837 178.837 177.907 0.930 RESID 142 (V): CA 65.102 65.102 65.616 -0.514 RESID 142 (V): CB 30.802 30.802 30.951 -0.149 RESID 142 (V): H 8.420 8.420 8.324 0.096 RESID 143 (R): N 118.110 118.110 119.353 -1.243 RESID 143 (R): C 177.905 177.905 178.549 -0.644 RESID 143 (R): CA 58.020 58.020 58.391 -0.371 RESID 143 (R): CB 29.103 29.103 30.132 -1.029 RESID 143 (R): H 7.513 7.513 7.995 -0.482 RESID 144 (M): N 118.063 118.063 117.144 0.919 RESID 144 (M): CA 57.002 57.002 58.352 -1.350 RESID 144 (M): CB 31.937 31.937 32.536 -0.599 RESID 144 (M): H 7.708 7.708 7.671 0.037 RESID 150 (I): C 175.950 175.950 177.250 -1.300 RESID 150 (I): CA 54.937 54.937 62.045 -7.108 RESID 151 (L): N 121.739 121.739 121.011 0.728 RESID 151 (L): C 179.081 179.081 176.972 2.109 RESID 151 (L): CA 57.887 57.887 57.283 0.604 RESID 151 (L): CB 40.276 40.276 41.566 -1.290 RESID 151 (L): H 8.088 8.088 8.006 0.082 RESID 152 (D): N 116.919 116.919 116.644 0.275 RESID 152 (D): CA 54.733 54.733 53.696 1.037 RESID 152 (D): CB 37.577 37.577 40.672 -3.095 RESID 152 (D): H 8.280 8.280 8.494 -0.214 RESID 154 (R): C 175.767 175.767 175.404 0.363 RESID 154 (R): CA 53.765 53.765 54.371 -0.606 RESID 154 (R): CB 31.828 31.828 33.402 -1.574 RESID 155 (Q): N 127.597 127.597 126.476 1.121 RESID 155 (Q): C 177.138 177.138 175.366 1.772 RESID 155 (Q): CA 55.402 55.402 55.973 -0.571 RESID 155 (Q): CB 26.369 26.369 29.532 -3.163 RESID 155 (Q): H 7.702 7.702 7.722 -0.020 RESID 156 (G): N 116.971 116.971 112.708 4.263 RESID 156 (G): C 173.487 173.487 175.054 -1.567 RESID 156 (G): CA 44.620 44.620 43.054 1.566 RESID 156 (G): H 9.766 9.766 8.503 1.263 RESID 157 (P): C 177.024 177.024 177.210 -0.186 RESID 157 (P): CA 65.236 65.236 64.675 0.561 RESID 158 (K): N 115.398 115.398 115.520 -0.122 RESID 158 (K): C 175.647 175.647 175.718 -0.071 RESID 158 (K): CA 53.552 53.552 55.096 -1.544 RESID 158 (K): CB 31.288 31.288 32.808 -1.520 RESID 158 (K): H 8.449 8.449 7.973 0.476 RESID 159 (E): N 126.015 126.015 121.960 4.055 RESID 159 (E): C 174.613 174.613 174.904 -0.291 RESID 159 (E): CA 53.094 53.094 53.572 -0.478 RESID 159 (E): CB 30.960 30.960 30.289 0.671 RESID 159 (E): H 6.965 6.965 7.582 -0.617 RESID 160 (P): C 177.549 177.549 177.082 0.467 RESID 160 (P): CA 62.981 62.981 63.164 -0.183 RESID 160 (P): CB 31.569 31.569 32.138 -0.569 RESID 161 (F): N 128.330 128.330 125.680 2.650 RESID 161 (F): C 176.802 176.802 177.097 -0.295 RESID 161 (F): CA 62.509 62.509 62.375 0.134 RESID 161 (F): CB 38.425 38.425 39.790 -1.365 RESID 161 (F): H 9.365 9.365 9.145 0.220 RESID 162 (R): N 115.935 115.935 118.849 -2.914 RESID 162 (R): C 177.306 177.306 177.900 -0.594 RESID 162 (R): CA 59.309 59.309 59.379 -0.070 RESID 162 (R): CB 28.973 28.973 29.529 -0.556 RESID 162 (R): H 8.955 8.955 8.316 0.639 RESID 163 (D): N 119.341 119.341 119.156 0.185 RESID 163 (D): C 178.200 178.200 177.893 0.307 RESID 163 (D): CA 56.673 56.673 56.692 -0.019 RESID 163 (D): CB 39.404 39.404 40.779 -1.375 RESID 163 (D): H 6.915 6.915 7.685 -0.770 RESID 164 (Y): N 124.517 124.517 121.539 2.978 RESID 164 (Y): C 176.010 176.010 177.084 -1.074 RESID 164 (Y): CA 59.022 59.022 61.346 -2.325 RESID 164 (Y): CB 37.334 37.334 38.074 -0.740 RESID 164 (Y): H 7.449 7.449 7.584 -0.135 RESID 165 (V): N 120.308 120.308 119.082 1.226 RESID 165 (V): C 177.809 177.809 177.864 -0.055 RESID 165 (V): CA 66.119 66.119 66.949 -0.830 RESID 165 (V): CB 30.516 30.516 30.796 -0.280 RESID 165 (V): H 8.233 8.233 7.940 0.293 RESID 166 (D): N 118.556 118.556 119.165 -0.609 RESID 166 (D): C 178.967 178.967 178.692 0.275 RESID 166 (D): CA 57.397 57.397 57.470 -0.073 RESID 166 (D): CB 40.402 40.402 40.700 -0.298 RESID 166 (D): H 7.477 7.477 7.745 -0.268 RESID 167 (R): N 119.305 119.305 119.300 0.005 RESID 167 (R): C 179.130 179.130 178.810 0.320 RESID 167 (R): CA 59.632 59.632 59.284 0.348 RESID 167 (R): CB 29.301 29.301 30.183 -0.882 RESID 167 (R): H 7.763 7.763 7.853 -0.090 RESID 168 (F): N 124.615 124.615 121.823 2.792 RESID 168 (F): CA 61.879 61.879 61.501 0.378 RESID 168 (F): H 8.964 8.964 8.613 0.351 RESID 193 (N): C 175.073 175.073 174.036 1.037 RESID 193 (N): CA 52.412 52.412 52.296 0.116 RESID 193 (N): CB 37.527 37.527 39.263 -1.736 RESID 194 (A): N 124.930 124.930 122.404 2.526 RESID 194 (A): C 175.707 175.707 176.556 -0.849 RESID 194 (A): CA 51.299 51.299 51.805 -0.506 RESID 194 (A): CB 17.885 17.885 19.922 -2.037 RESID 194 (A): H 7.170 7.170 7.537 -0.367 RESID 195 (N): N 119.594 119.594 118.950 0.644 RESID 195 (N): C 172.979 172.979 175.296 -2.317 RESID 195 (N): CA 50.967 50.967 52.148 -1.181 RESID 195 (N): CB 34.808 34.808 37.094 -2.286 RESID 195 (N): H 8.983 8.983 8.135 0.848 RESID 196 (P): C 178.957 178.957 177.632 1.325 RESID 196 (P): CA 66.313 66.313 66.301 0.012 RESID 196 (P): CB 31.188 31.188 31.829 -0.641 RESID 197 (D): N 115.874 115.874 116.533 -0.659 RESID 197 (D): C 179.114 179.114 178.693 0.421 RESID 197 (D): CA 56.882 56.882 56.469 0.413 RESID 197 (D): CB 40.320 40.320 40.306 0.014 RESID 197 (D): H 7.625 7.625 8.440 -0.815 RESID 198 (C): N 116.924 116.924 119.892 -2.968 RESID 198 (C): C 176.465 176.465 176.098 0.367 RESID 198 (C): CA 63.169 63.169 61.746 1.423 RESID 198 (C): CB 27.167 27.167 28.324 -1.157 RESID 198 (C): H 8.464 8.464 9.124 -0.660 RESID 199 (K): N 122.133 122.133 120.614 1.519 RESID 199 (K): C 178.115 178.115 178.494 -0.379 RESID 199 (K): CA 60.964 60.964 60.070 0.894 RESID 199 (K): CB 31.361 31.361 32.206 -0.845 RESID 199 (K): H 9.412 9.412 8.453 0.959 RESID 200 (T): N 113.262 113.262 114.907 -1.645 RESID 200 (T): C 176.415 176.415 176.580 -0.165 RESID 200 (T): CA 66.219 66.219 66.450 -0.230 RESID 200 (T): CB 68.297 68.297 68.594 -0.297 RESID 200 (T): H 7.494 7.494 7.562 -0.068 RESID 201 (I): N 122.732 122.732 120.808 1.924 RESID 201 (I): C 178.415 178.415 178.248 0.167 RESID 201 (I): CA 63.967 63.967 64.150 -0.183 RESID 201 (I): CB 37.242 37.242 37.845 -0.603 RESID 201 (I): H 6.728 6.728 7.097 -0.369 RESID 202 (L): N 119.251 119.251 120.859 -1.608 RESID 202 (L): C 180.658 180.658 179.240 1.418 RESID 202 (L): CA 57.064 57.064 57.576 -0.512 RESID 202 (L): CB 40.987 40.987 41.629 -0.642 RESID 202 (L): H 8.385 8.385 8.468 -0.083 RESID 203 (K): N 119.240 119.240 118.590 0.650 RESID 203 (K): C 178.347 178.347 177.087 1.260 RESID 203 (K): CA 58.297 58.297 57.950 0.347 RESID 203 (K): CB 30.704 30.704 32.533 -1.829 RESID 203 (K): H 8.395 8.395 8.463 -0.068 RESID 204 (A): N 120.584 120.584 121.057 -0.473 RESID 204 (A): C 178.811 178.811 177.572 1.239 RESID 204 (A): CA 52.939 52.939 51.763 1.176 RESID 204 (A): CB 17.462 17.462 19.322 -1.860 RESID 204 (A): H 7.115 7.115 7.421 -0.306 RESID 205 (L): N 118.684 118.684 120.185 -1.501 RESID 205 (L): C 178.468 178.468 177.606 0.862 RESID 205 (L): CA 55.890 55.890 54.297 1.593 RESID 205 (L): CB 41.404 41.404 42.752 -1.348 RESID 205 (L): H 7.352 7.352 7.234 0.118 RESID 206 (G): N 104.984 104.984 107.395 -2.411 RESID 206 (G): C 171.732 171.732 174.857 -3.125 RESID 206 (G): CA 43.912 43.912 44.354 -0.442 RESID 206 (G): H 7.381 7.381 8.422 -1.041 RESID 207 (P): C 178.227 178.227 177.613 0.614 RESID 207 (P): CA 63.017 63.017 63.924 -0.907 RESID 207 (P): CB 30.945 30.945 32.101 -1.156 RESID 208 (G): N 110.320 110.320 106.834 3.486 RESID 208 (G): C 174.622 174.622 173.975 0.647 RESID 208 (G): CA 44.911 44.911 44.176 0.735 RESID 208 (G): H 8.686 8.686 8.084 0.602 RESID 209 (A): N 123.707 123.707 123.550 0.157 RESID 209 (A): C 177.737 177.737 177.362 0.375 RESID 209 (A): CA 52.003 52.003 52.664 -0.661 RESID 209 (A): CB 18.744 18.744 19.183 -0.440 RESID 209 (A): H 7.150 7.150 7.716 -0.566 RESID 210 (T): N 113.619 113.619 115.099 -1.480 RESID 210 (T): C 175.876 175.876 176.126 -0.250 RESID 210 (T): CA 60.024 60.024 60.719 -0.695 RESID 210 (T): CB 70.901 70.901 70.112 0.789 RESID 210 (T): H 8.527 8.527 7.917 0.610 RESID 211 (L): N 122.955 122.955 123.083 -0.128 RESID 211 (L): C 179.156 179.156 179.155 0.001 RESID 211 (L): CA 57.708 57.708 58.588 -0.880 RESID 211 (L): CB 40.105 40.105 41.102 -0.997 RESID 211 (L): H 8.744 8.744 8.786 -0.041 RESID 212 (E): N 117.895 117.895 119.291 -1.396 RESID 212 (E): C 179.562 179.562 178.827 0.735 RESID 212 (E): CA 59.890 59.890 59.971 -0.081 RESID 212 (E): CB 28.175 28.175 29.281 -1.106 RESID 212 (E): H 8.475 8.475 8.681 -0.206 RESID 213 (E): N 120.952 120.952 120.119 0.833 RESID 213 (E): C 180.145 180.145 178.780 1.365 RESID 213 (E): CA 58.972 58.972 59.042 -0.070 RESID 213 (E): CB 28.702 28.702 29.281 -0.579 RESID 213 (E): H 7.697 7.697 7.571 0.126 RESID 214 (M): N 120.336 120.336 118.657 1.679 RESID 214 (M): C 177.479 177.479 178.702 -1.223 RESID 214 (M): CA 59.799 59.799 57.937 1.862 RESID 214 (M): CB 32.189 32.189 31.438 0.751 RESID 214 (M): H 8.425 8.425 8.495 -0.070 RESID 215 (M): N 117.288 117.288 119.826 -2.538 RESID 215 (M): C 179.727 179.727 178.331 1.396 RESID 215 (M): CA 58.940 58.940 58.698 0.242 RESID 215 (M): CB 31.779 31.779 32.085 -0.306 RESID 215 (M): H 8.724 8.724 8.518 0.206 RESID 216 (T): N 117.071 117.071 114.593 2.478 RESID 216 (T): C 176.723 176.723 177.029 -0.306 RESID 216 (T): CA 66.075 66.075 66.650 -0.575 RESID 216 (T): CB 68.086 68.086 68.747 -0.661 RESID 216 (T): H 8.249 8.249 7.985 0.264 RESID 217 (A): N 123.326 123.326 124.710 -1.384 RESID 217 (A): C 179.598 179.598 178.645 0.953 RESID 217 (A): CA 54.428 54.428 54.491 -0.063 RESID 217 (A): CB 18.026 18.026 18.549 -0.523 RESID 217 (A): H 7.888 7.888 8.234 -0.346 RESID 218 (C): N 111.345 111.345 115.790 -4.445 RESID 218 (C): C 175.569 175.569 174.013 1.556 RESID 218 (C): CA 59.945 59.945 58.238 1.707 RESID 218 (C): CB 27.627 27.627 27.545 0.082 RESID 218 (C): H 7.323 7.323 7.709 -0.386 RESID 219 (Q): N 122.489 122.489 121.841 0.648 RESID 219 (Q): C 176.515 176.515 176.560 -0.045 RESID 219 (Q): CA 57.867 57.867 57.574 0.293 RESID 219 (Q): CB 27.685 27.685 28.927 -1.242 RESID 219 (Q): H 7.449 7.449 7.428 0.021 RESID 220 (G): N 109.961 109.961 114.446 -4.485 RESID 220 (G): C 174.537 174.537 173.947 0.590 RESID 220 (G): CA 44.908 44.908 45.449 -0.541 RESID 220 (G): H 8.537 8.537 8.729 -0.192 N HA C CA CB H RESID 3 (V): -1.129 ----- -0.297 -1.091 -1.999 -0.243 RESID 4 (Q): 1.208 ----- 1.346 0.661 0.463 -0.154 RESID 5 (N): 3.906 ----- -0.260 -2.179 -1.516 -0.029 RESID 6 (L): -4.665 ----- 0.214 -0.149 -0.851 -0.581 RESID 7 (Q): -0.735 ----- -0.006 -0.044 -1.034 -0.659 RESID 8 (G): 2.031 ----- 0.171 -0.162 ----- 0.460 RESID 9 (Q): 1.131 ----- -0.403 -1.296 -0.514 -0.176 RESID 10 (M): -1.735 ----- -0.119 -0.674 -0.822 -0.199 RESID 11 (V): -2.582 ----- -0.322 -0.777 -1.092 -0.016 RESID 12 (H): -0.113 ----- ----- 1.578 0.543 0.101 RESID 13 (Q): -1.020 ----- -0.190 -0.617 0.555 0.143 RESID 14 (A): -1.222 ----- 0.129 -0.322 -1.661 0.038 RESID 15 (I): 3.393 ----- -1.360 0.104 -0.463 -0.173 RESID 16 (S): 1.373 ----- -0.195 -1.341 -0.393 -0.026 RESID 17 (P): ----- ----- 0.844 -0.271 -0.612 ----- RESID 18 (R): 0.254 ----- 1.283 -0.559 -0.239 -0.658 RESID 19 (T): 1.653 ----- -0.687 -0.584 -0.676 0.337 RESID 20 (L): -1.594 ----- -0.047 -0.440 -1.568 -0.611 RESID 21 (N): -1.292 ----- 0.015 -0.569 -0.689 0.175 RESID 22 (A): -0.891 ----- ----- -0.659 -0.685 -0.289 RESID 23 (W): ----- ----- -2.199 -2.014 ----- ----- RESID 24 (V): -0.138 ----- 0.494 0.166 -0.414 0.170 RESID 25 (K): -3.216 ----- 0.097 -1.083 -1.579 0.133 RESID 26 (V): ----- ----- -0.547 -1.164 ----- ----- RESID 27 (V): 1.013 ----- 1.347 -0.972 ----- -0.120 RESID 28 (E): 1.278 ----- -0.611 -0.205 -0.425 0.651 RESID 29 (E): -2.058 ----- -0.372 0.014 -0.250 -0.067 RESID 30 (K): -3.954 ----- 1.101 0.923 1.285 0.006 RESID 31 (A): 0.314 ----- -2.633 -1.692 -1.795 0.535 RESID 32 (F): -3.468 ----- -0.043 1.859 -1.266 -0.853 RESID 33 (S): -4.021 ----- -1.193 -1.347 -0.819 -0.388 RESID 34 (P): ----- ----- 0.294 0.384 -0.974 ----- RESID 35 (E): -0.519 ----- -0.780 -0.719 0.015 0.052 RESID 36 (V): -2.574 ----- -0.278 -1.203 -1.103 0.261 RESID 37 (I): -1.056 ----- 0.459 0.118 -1.467 -0.149 RESID 38 (P): ----- ----- 1.337 -1.109 -1.774 ----- RESID 39 (M): -0.871 ----- -1.048 -0.295 -0.904 -0.592 RESID 40 (F): 0.037 ----- 1.323 -0.146 -1.247 -0.159 RESID 41 (S): -0.113 ----- -0.332 0.896 ----- 0.237 RESID 42 (A): -1.406 ----- 0.404 -0.404 -1.590 0.157 RESID 43 (L): ----- ----- -1.711 -1.233 ----- ----- RESID 44 (S): -3.488 ----- 1.259 -1.164 0.144 -0.424 RESID 45 (E): 3.903 ----- 0.832 -0.034 -1.239 0.024 RESID 46 (G): 5.486 ----- 0.164 0.303 ----- 0.762 RESID 47 (A): -4.450 ----- 1.400 0.612 -0.243 -0.049 RESID 48 (T): -6.822 ----- 0.103 -0.791 0.494 0.545 RESID 49 (P): ----- ----- -1.330 0.422 -1.833 ----- RESID 50 (Q): -0.995 ----- 1.161 0.747 0.174 0.458 RESID 51 (D): 0.184 ----- -0.867 -0.069 0.196 0.233 RESID 52 (L): 0.843 ----- -0.080 -0.460 -2.401 -0.262 RESID 53 (N): 1.480 ----- 0.623 -0.148 -1.890 0.236 RESID 54 (T): 2.311 ----- 0.235 -0.002 -0.991 0.348 RESID 55 (M): 0.483 ----- 0.156 2.229 0.401 -0.120 RESID 56 (L): 1.601 ----- -0.743 0.129 -1.166 0.420 RESID 57 (N): -1.565 ----- -0.606 -1.168 -1.120 -0.238 RESID 58 (T): -1.194 ----- -0.937 -1.374 -0.356 -0.288 RESID 59 (V): 3.788 ----- -0.141 2.873 -0.647 -0.267 RESID 60 (G): 2.167 ----- -0.768 -2.289 ----- 0.723 RESID 61 (G): 1.020 ----- -1.422 -0.966 ----- -0.054 RESID 62 (H): -2.691 ----- ----- -0.174 0.437 0.654 RESID 63 (Q): -5.409 ----- 1.552 0.267 -1.380 0.369 RESID 64 (A): 0.183 ----- 1.590 0.016 -1.163 0.158 RESID 65 (A): 1.604 ----- 0.250 -0.499 -0.950 -0.032 RESID 66 (M): -2.948 ----- 1.055 -2.258 -2.420 -0.213 RESID 67 (Q): 2.004 ----- -0.301 -0.390 -1.669 -0.051 RESID 68 (M): 0.881 ----- 0.884 0.780 -0.128 -0.195 RESID 69 (L): 3.025 ----- -0.644 0.369 -0.412 -0.233 RESID 70 (K): 0.153 ----- -0.017 -1.201 -1.300 -0.048 RESID 71 (E): 0.683 ----- 0.276 -0.316 -0.981 0.292 RESID 72 (T): 0.770 ----- -0.951 -0.246 -0.354 0.063 RESID 73 (I): 0.226 ----- -0.821 -0.237 -0.906 -0.381 RESID 74 (N): -0.834 ----- 1.179 -0.982 -1.410 -0.375 RESID 75 (E): 1.613 ----- 0.857 -0.220 -0.864 0.038 RESID 76 (E): 1.598 ----- 1.031 -0.819 -2.789 -0.041 RESID 77 (A): 3.179 ----- -0.314 -0.626 -1.593 0.214 RESID 78 (A): -0.947 ----- 1.954 -0.493 -1.518 -0.265 RESID 79 (E): 1.651 ----- 0.378 -0.505 -1.346 0.049 RESID 80 (W): -0.148 ----- 1.878 0.409 -0.659 -0.262 RESID 81 (D): 2.194 ----- -0.699 0.025 -0.956 -0.050 RESID 82 (R): 1.000 ----- 0.207 0.600 -0.360 0.342 RESID 83 (L): 0.173 ----- -0.959 -1.411 -0.754 -0.379 RESID 84 (H): 2.808 ----- ----- -0.113 -2.113 -0.354 RESID 85 (P): ----- ----- -0.023 0.036 -1.442 ----- RESID 86 (V): -1.323 ----- 0.528 -1.461 -0.724 -0.126 RESID 87 (H): -0.893 ----- ----- 0.055 -2.283 0.287 RESID 88 (A): -1.675 ----- -0.168 -0.431 -0.666 -0.023 RESID 89 (G): 1.618 ----- -1.432 -0.416 ----- 0.861 RESID 90 (P): ----- ----- 0.813 -0.284 -1.207 ----- RESID 91 (I): 4.982 ----- 0.046 -0.463 -0.966 0.260 RESID 92 (A): 0.792 ----- -2.280 -0.573 -1.226 -0.214 RESID 93 (P): ----- ----- 0.989 -0.917 -1.248 ----- RESID 94 (G): 8.024 ----- 0.615 0.211 ----- 0.545 RESID 95 (Q): 0.745 ----- 0.473 -0.476 -2.172 -0.061 RESID 96 (M): 2.002 ----- 0.489 0.788 -1.294 0.180 RESID 97 (R): 1.592 ----- -1.243 -1.736 -1.668 0.206 RESID 98 (E): -0.022 ----- -0.933 -0.737 -0.592 -0.231 RESID 99 (P): ----- ----- 0.581 0.268 ----- ----- RESID 100 (R): 1.009 ----- 0.041 -1.066 -1.562 1.319 RESID 101 (G): 8.611 ----- 0.298 0.327 ----- 2.443 RESID 102 (S): 0.097 ----- 0.426 -0.356 -1.266 0.724 RESID 103 (D): 0.035 ----- 1.928 -0.557 0.218 -0.070 RESID 104 (I): 7.111 ----- -3.734 1.291 -1.684 -0.056 RESID 105 (A): -5.501 ----- -0.169 -1.540 -1.567 -0.625 RESID 106 (G): -3.809 ----- -1.777 -1.101 ----- -0.413 RESID 107 (T): -1.908 ----- 1.151 -1.426 -0.843 0.223 RESID 108 (T): -5.882 ----- -0.980 -0.883 -0.844 -0.506 RESID 109 (S): -4.559 ----- 0.406 -3.305 -0.841 -0.677 RESID 110 (T): -0.992 ----- 0.145 -1.000 0.385 0.272 RESID 111 (L): -0.504 ----- -0.282 -0.443 -1.201 0.110 RESID 112 (Q): -2.125 ----- 1.339 -0.380 -1.345 -0.764 RESID 113 (E): 1.443 ----- -1.214 -0.719 -0.894 -0.035 RESID 114 (Q): -1.114 ----- -0.222 0.145 -1.890 -0.213 RESID 115 (I): -1.198 ----- 1.092 1.469 0.636 -0.067 RESID 116 (G): 3.077 ----- 0.324 -0.072 ----- -0.054 RESID 117 (W): 0.818 ----- 0.720 2.845 -2.614 0.400 RESID 118 (M): -1.154 ----- -0.010 1.347 1.247 0.061 RESID 119 (T): -3.822 ----- -0.897 -1.037 0.098 0.038 RESID 120 (H): -0.197 ----- ----- -0.178 -2.848 -0.597 RESID 121 (N): 0.383 ----- -0.585 -1.277 1.223 -0.052 RESID 123 (P): ----- ----- 1.171 0.903 -0.406 ----- RESID 124 (I): 0.738 ----- 1.484 1.465 -0.866 -0.486 RESID 125 (P): ----- ----- -1.209 0.188 -1.764 ----- RESID 126 (V): -0.811 ----- -0.364 -0.255 -1.069 0.820 RESID 127 (G): -2.046 ----- -0.792 -0.503 ----- -0.649 RESID 128 (E): -0.520 ----- 0.586 -1.328 -1.029 -0.042 RESID 129 (I): 1.144 ----- -1.118 -0.260 -0.623 -0.045 RESID 130 (Y): -2.223 ----- 1.227 -3.902 -1.858 -0.427 RESID 131 (K): -2.722 ----- -0.911 0.104 -1.217 0.120 RESID 132 (R): -1.879 ----- 0.388 0.462 -1.182 -0.393 RESID 133 (W): 3.698 ----- -0.485 -0.633 0.115 0.265 RESID 134 (I): -0.754 ----- -0.045 -0.764 -0.538 0.491 RESID 135 (I): 1.578 ----- 0.377 0.399 -1.124 0.607 RESID 136 (L): 2.006 ----- 1.825 0.351 -1.093 -0.020 RESID 137 (G): 1.523 ----- -0.586 -0.104 ----- 0.110 RESID 138 (L): 0.750 ----- 0.251 -0.246 -0.507 1.069 RESID 139 (N): 0.371 ----- 0.357 -0.201 0.052 0.263 RESID 140 (K): -0.968 ----- -0.158 0.200 -0.789 -0.062 RESID 141 (I): 0.688 ----- 0.271 -0.545 -0.781 -0.176 RESID 142 (V): -0.314 ----- 0.930 -0.514 -0.149 0.096 RESID 143 (R): -1.243 ----- -0.644 -0.371 -1.029 -0.482 RESID 144 (M): 0.919 ----- ----- -1.350 -0.599 0.037 RESID 150 (I): ----- ----- -1.300 -7.108 ----- ----- RESID 151 (L): 0.728 ----- 2.109 0.604 -1.290 0.082 RESID 152 (D): 0.275 ----- ----- 1.037 -3.095 -0.214 RESID 154 (R): ----- ----- 0.363 -0.606 -1.574 ----- RESID 155 (Q): 1.121 ----- 1.772 -0.571 -3.163 -0.020 RESID 156 (G): 4.263 ----- -1.567 1.566 ----- 1.263 RESID 157 (P): ----- ----- -0.186 0.561 ----- ----- RESID 158 (K): -0.122 ----- -0.071 -1.544 -1.520 0.476 RESID 159 (E): 4.055 ----- -0.291 -0.478 0.671 -0.617 RESID 160 (P): ----- ----- 0.467 -0.183 -0.569 ----- RESID 161 (F): 2.650 ----- -0.295 0.134 -1.365 0.220 RESID 162 (R): -2.914 ----- -0.594 -0.070 -0.556 0.639 RESID 163 (D): 0.185 ----- 0.307 -0.019 -1.375 -0.770 RESID 164 (Y): 2.978 ----- -1.074 -2.325 -0.740 -0.135 RESID 165 (V): 1.226 ----- -0.055 -0.830 -0.280 0.293 RESID 166 (D): -0.609 ----- 0.275 -0.073 -0.298 -0.268 RESID 167 (R): 0.005 ----- 0.320 0.348 -0.882 -0.090 RESID 168 (F): 2.792 ----- ----- 0.378 ----- 0.351 RESID 193 (N): ----- ----- 1.037 0.116 -1.736 ----- RESID 194 (A): 2.526 ----- -0.849 -0.506 -2.037 -0.367 RESID 195 (N): 0.644 ----- -2.317 -1.181 -2.286 0.848 RESID 196 (P): ----- ----- 1.325 0.012 -0.641 ----- RESID 197 (D): -0.659 ----- 0.421 0.413 0.014 -0.815 RESID 198 (C): -2.968 ----- 0.367 1.423 -1.157 -0.660 RESID 199 (K): 1.519 ----- -0.379 0.894 -0.845 0.959 RESID 200 (T): -1.645 ----- -0.165 -0.230 -0.297 -0.068 RESID 201 (I): 1.924 ----- 0.167 -0.183 -0.603 -0.369 RESID 202 (L): -1.608 ----- 1.418 -0.512 -0.642 -0.083 RESID 203 (K): 0.650 ----- 1.260 0.347 -1.829 -0.068 RESID 204 (A): -0.473 ----- 1.239 1.176 -1.860 -0.306 RESID 205 (L): -1.501 ----- 0.862 1.593 -1.348 0.118 RESID 206 (G): -2.411 ----- -3.125 -0.442 ----- -1.041 RESID 207 (P): ----- ----- 0.614 -0.907 -1.156 ----- RESID 208 (G): 3.486 ----- 0.647 0.735 ----- 0.602 RESID 209 (A): 0.157 ----- 0.375 -0.661 -0.440 -0.566 RESID 210 (T): -1.480 ----- -0.250 -0.695 0.789 0.610 RESID 211 (L): -0.128 ----- 0.001 -0.880 -0.997 -0.041 RESID 212 (E): -1.396 ----- 0.735 -0.081 -1.106 -0.206 RESID 213 (E): 0.833 ----- 1.365 -0.070 -0.579 0.126 RESID 214 (M): 1.679 ----- -1.223 1.862 0.751 -0.070 RESID 215 (M): -2.538 ----- 1.396 0.242 -0.306 0.206 RESID 216 (T): 2.478 ----- -0.306 -0.575 -0.661 0.264 RESID 217 (A): -1.384 ----- 0.953 -0.063 -0.523 -0.346 RESID 218 (C): -4.445 ----- 1.556 1.707 0.082 -0.386 RESID 219 (Q): 0.648 ----- -0.045 0.293 -1.242 0.021 RESID 220 (G): -4.485 ----- 0.590 -0.541 ----- -0.192 DATA CS_STAT_INFO N RMS: 2.457 ppm Count: 168 Average Difference: -0.038 +/- 2.464 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.992 ppm Count: 179 Average Difference: -0.049 +/- 0.993 ppm DATA CS_STAT_INFO CA RMS: 1.110 ppm Count: 188 Average Difference: 0.291 +/- 1.074 ppm DATA CS_STAT_INFO CB RMS: 1.258 ppm Count: 164 Average Difference: 0.925 +/- 0.854 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 168 Average Difference: -0.018 +/- 0.455 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 117.381 4.416 RESID 2 (I): C 175.076 175.076 174.813 0.263 RESID 2 (I): CA 60.065 60.065 59.870 0.195 RESID 2 (I): CB 36.922 36.922 41.019 -4.097 RESID 2 (I): H 8.833 8.833 8.061 0.772 RESID 3 (V): N 123.386 123.386 123.747 -0.361 RESID 3 (V): C 173.600 173.600 174.028 -0.428 RESID 3 (V): CA 58.889 58.889 60.240 -1.351 RESID 3 (V): CB 34.329 34.329 36.606 -2.277 RESID 3 (V): H 8.866 8.866 8.960 -0.094 RESID 4 (Q): N 122.509 122.509 122.468 0.041 RESID 4 (Q): C 176.878 176.878 175.776 1.102 RESID 4 (Q): CA 54.598 54.598 54.315 0.283 RESID 4 (Q): CB 29.830 29.830 30.625 -0.795 RESID 4 (Q): H 8.295 8.295 8.406 -0.111 RESID 5 (N): N 124.919 124.919 123.770 1.149 RESID 5 (N): C 177.265 177.265 177.158 0.107 RESID 5 (N): CA 50.735 50.735 53.538 -2.803 RESID 5 (N): CB 38.044 38.044 39.137 -1.093 RESID 5 (N): H 8.826 8.826 8.927 -0.101 RESID 6 (L): N 119.054 119.054 121.867 -2.813 RESID 6 (L): C 178.117 178.117 177.191 0.926 RESID 6 (L): CA 57.091 57.091 57.335 -0.244 RESID 6 (L): CB 40.486 40.486 41.575 -1.089 RESID 6 (L): H 8.122 8.122 8.656 -0.534 RESID 7 (Q): N 116.418 116.418 117.280 -0.862 RESID 7 (Q): C 176.219 176.219 176.508 -0.289 RESID 7 (Q): CA 55.744 55.744 55.565 0.179 RESID 7 (Q): CB 27.704 27.704 28.122 -0.418 RESID 7 (Q): H 7.508 7.508 7.825 -0.317 RESID 8 (G): N 108.195 108.195 107.462 0.733 RESID 8 (G): C 174.173 174.173 173.923 0.250 RESID 8 (G): CA 44.989 44.989 45.123 -0.134 RESID 8 (G): H 8.030 8.030 7.682 0.348 RESID 9 (Q): N 120.479 120.479 118.986 1.493 RESID 9 (Q): C 175.131 175.131 175.341 -0.210 RESID 9 (Q): CA 53.889 53.889 55.334 -1.445 RESID 9 (Q): CB 28.735 28.735 29.317 -0.582 RESID 9 (Q): H 7.856 7.856 7.983 -0.127 RESID 10 (M): N 121.290 121.290 122.846 -1.556 RESID 10 (M): C 175.928 175.928 176.265 -0.337 RESID 10 (M): CA 53.759 53.759 54.836 -1.077 RESID 10 (M): CB 30.347 30.347 31.891 -1.544 RESID 10 (M): H 8.403 8.403 8.619 -0.216 RESID 11 (V): N 120.364 120.364 124.254 -3.890 RESID 11 (V): C 174.208 174.208 174.668 -0.460 RESID 11 (V): CA 59.235 59.235 59.676 -0.441 RESID 11 (V): CB 34.606 34.606 35.981 -1.375 RESID 11 (V): H 9.036 9.036 9.054 -0.018 RESID 12 (H): N 121.877 121.877 119.697 2.180 RESID 12 (H): CA 56.827 56.827 53.977 2.850 RESID 12 (H): CB 31.713 31.713 29.968 1.745 RESID 12 (H): H 8.642 8.642 7.655 0.987 RESID 13 (Q): N 126.102 126.102 124.682 1.420 RESID 13 (Q): C 173.703 173.703 174.366 -0.663 RESID 13 (Q): CA 53.626 53.626 54.434 -0.808 RESID 13 (Q): CB 31.524 31.524 30.720 0.805 RESID 13 (Q): H 7.905 7.905 8.145 -0.240 RESID 14 (A): N 125.798 125.798 129.130 -3.332 RESID 14 (A): C 178.115 178.115 178.053 0.062 RESID 14 (A): CA 51.739 51.739 52.334 -0.596 RESID 14 (A): CB 18.009 18.009 19.562 -1.553 RESID 14 (A): H 8.248 8.248 8.392 -0.144 RESID 15 (I): N 121.853 121.853 121.871 -0.018 RESID 15 (I): C 174.670 174.670 176.629 -1.959 RESID 15 (I): CA 61.604 61.604 61.629 -0.025 RESID 15 (I): CB 37.613 37.613 37.939 -0.326 RESID 15 (I): H 8.207 8.207 8.459 -0.252 RESID 16 (S): N 123.681 123.681 121.528 2.153 RESID 16 (S): C 174.298 174.298 174.628 -0.330 RESID 16 (S): CA 55.823 55.823 56.820 -0.997 RESID 16 (S): CB 63.057 63.057 63.988 -0.931 RESID 16 (S): H 8.391 8.391 8.263 0.128 RESID 17 (P): C 178.827 178.827 178.044 0.783 RESID 17 (P): CA 65.038 65.038 65.196 -0.158 RESID 17 (P): CB 31.142 31.142 31.830 -0.688 RESID 18 (R): N 116.467 116.467 116.361 0.106 RESID 18 (R): C 179.351 179.351 178.343 1.008 RESID 18 (R): CA 58.853 58.853 60.289 -1.436 RESID 18 (R): CB 28.926 28.926 29.957 -1.031 RESID 18 (R): H 7.914 7.914 7.731 0.183 RESID 19 (T): N 119.838 119.838 115.585 4.253 RESID 19 (T): C 175.796 175.796 176.384 -0.588 RESID 19 (T): CA 65.919 65.919 65.783 0.136 RESID 19 (T): CB 67.762 67.762 68.299 -0.537 RESID 19 (T): H 7.620 7.620 7.349 0.271 RESID 20 (L): N 121.383 121.383 122.951 -1.568 RESID 20 (L): C 178.591 178.591 179.623 -1.032 RESID 20 (L): CA 57.802 57.802 58.176 -0.374 RESID 20 (L): CB 40.426 40.426 41.640 -1.214 RESID 20 (L): H 7.963 7.963 8.567 -0.604 RESID 21 (N): N 116.284 116.284 117.573 -1.289 RESID 21 (N): C 177.526 177.526 177.715 -0.189 RESID 21 (N): CA 55.679 55.679 56.007 -0.328 RESID 21 (N): CB 37.657 37.657 37.816 -0.159 RESID 21 (N): H 8.518 8.518 8.334 0.184 RESID 22 (A): N 122.464 122.464 123.668 -1.204 RESID 22 (A): CA 54.486 54.486 55.177 -0.691 RESID 22 (A): CB 17.409 17.409 18.184 -0.775 RESID 22 (A): H 7.686 7.686 8.023 -0.337 RESID 23 (W): C 175.906 175.906 178.125 -2.219 RESID 23 (W): CA 58.118 58.118 60.061 -1.943 RESID 24 (V): N 118.364 118.364 119.534 -1.170 RESID 24 (V): C 178.306 178.306 177.572 0.734 RESID 24 (V): CA 66.121 66.121 65.945 0.176 RESID 24 (V): CB 30.675 30.675 31.906 -1.231 RESID 24 (V): H 8.211 8.211 8.193 0.018 RESID 25 (K): N 118.058 118.058 120.434 -2.376 RESID 25 (K): C 178.704 178.704 178.804 -0.100 RESID 25 (K): CA 58.386 58.386 59.539 -1.153 RESID 25 (K): CB 30.792 30.792 32.405 -1.613 RESID 25 (K): H 7.664 7.664 7.535 0.129 RESID 26 (V): C 177.469 177.469 177.773 -0.304 RESID 26 (V): CA 65.601 65.601 66.704 -1.103 RESID 27 (V): N 120.450 120.450 119.122 1.328 RESID 27 (V): C 179.017 179.017 177.895 1.122 RESID 27 (V): CA 65.332 65.332 66.168 -0.836 RESID 27 (V): H 7.267 7.267 7.417 -0.150 RESID 28 (E): N 120.013 120.013 118.921 1.092 RESID 28 (E): C 178.548 178.548 179.129 -0.581 RESID 28 (E): CA 58.829 58.829 59.286 -0.457 RESID 28 (E): CB 28.996 28.996 29.506 -0.510 RESID 28 (E): H 8.152 8.152 7.521 0.631 RESID 29 (E): N 116.341 116.341 118.666 -2.325 RESID 29 (E): C 178.425 178.425 178.729 -0.304 RESID 29 (E): CA 58.074 58.074 58.118 -0.044 RESID 29 (E): CB 29.963 29.963 30.282 -0.319 RESID 29 (E): H 8.016 8.016 8.017 -0.001 RESID 30 (K): N 115.917 115.917 120.335 -4.418 RESID 30 (K): C 176.723 176.723 175.664 1.059 RESID 30 (K): CA 54.979 54.979 54.459 0.520 RESID 30 (K): CB 31.428 31.428 30.381 1.047 RESID 30 (K): H 8.305 8.305 8.298 0.007 RESID 31 (A): N 123.568 123.568 123.094 0.474 RESID 31 (A): C 174.002 174.002 176.925 -2.923 RESID 31 (A): CA 52.659 52.659 54.436 -1.777 RESID 31 (A): CB 16.561 16.561 18.623 -2.062 RESID 31 (A): H 7.776 7.776 7.288 0.488 RESID 32 (F): N 113.734 113.734 117.236 -3.502 RESID 32 (F): C 174.655 174.655 174.538 0.117 RESID 32 (F): CA 57.609 57.609 56.018 1.591 RESID 32 (F): CB 36.684 36.684 38.193 -1.509 RESID 32 (F): H 7.165 7.165 8.174 -1.009 RESID 33 (S): N 114.771 114.771 118.339 -3.568 RESID 33 (S): C 173.330 173.330 174.468 -1.138 RESID 33 (S): CA 56.575 56.575 57.608 -1.034 RESID 33 (S): CB 62.710 62.710 63.413 -0.703 RESID 33 (S): H 7.103 7.103 7.581 -0.478 RESID 34 (P): C 178.587 178.587 178.342 0.245 RESID 34 (P): CA 65.758 65.758 65.316 0.442 RESID 34 (P): CB 30.853 30.853 31.785 -0.932 RESID 35 (E): N 116.146 116.146 115.534 0.612 RESID 35 (E): C 177.344 177.344 178.681 -1.337 RESID 35 (E): CA 58.325 58.325 59.144 -0.819 RESID 35 (E): CB 28.896 28.896 28.782 0.114 RESID 35 (E): H 8.524 8.524 8.800 -0.276 RESID 36 (V): N 117.234 117.234 120.044 -2.810 RESID 36 (V): C 176.812 176.812 177.785 -0.973 RESID 36 (V): CA 64.662 64.662 66.342 -1.680 RESID 36 (V): CB 30.815 30.815 31.535 -0.720 RESID 36 (V): H 8.182 8.182 7.990 0.192 RESID 37 (I): N 119.576 119.576 120.330 -0.754 RESID 37 (I): C 175.364 175.364 174.898 0.466 RESID 37 (I): CA 67.294 67.294 67.245 0.049 RESID 37 (I): CB 34.073 34.073 35.557 -1.484 RESID 37 (I): H 7.438 7.438 7.547 -0.109 RESID 38 (P): C 180.208 180.208 178.685 1.523 RESID 38 (P): CA 64.949 64.949 66.214 -1.265 RESID 38 (P): CB 29.647 29.647 31.483 -1.836 RESID 39 (M): N 116.366 116.366 117.212 -0.846 RESID 39 (M): C 177.328 177.328 178.421 -1.093 RESID 39 (M): CA 57.774 57.774 57.880 -0.106 RESID 39 (M): CB 31.107 31.107 31.899 -0.792 RESID 39 (M): H 7.018 7.018 7.617 -0.599 RESID 40 (F): N 120.980 120.980 121.064 -0.084 RESID 40 (F): C 178.739 178.739 177.450 1.289 RESID 40 (F): CA 61.458 61.458 61.510 -0.052 RESID 40 (F): CB 37.615 37.615 38.961 -1.346 RESID 40 (F): H 8.748 8.748 8.957 -0.209 RESID 41 (S): N 114.837 114.837 114.958 -0.121 RESID 41 (S): C 175.784 175.784 176.590 -0.806 RESID 41 (S): CA 61.979 61.979 61.205 0.774 RESID 41 (S): H 8.327 8.327 8.065 0.262 RESID 42 (A): N 122.409 122.409 124.071 -1.662 RESID 42 (A): C 180.423 180.423 180.321 0.102 RESID 42 (A): CA 54.191 54.191 54.717 -0.526 RESID 42 (A): CB 17.418 17.418 18.555 -1.137 RESID 42 (A): H 7.703 7.703 7.551 0.152 RESID 43 (L): C 176.663 176.663 178.431 -1.768 RESID 43 (L): CA 55.701 55.701 56.972 -1.272 RESID 44 (S): N 109.630 109.630 112.451 -2.821 RESID 44 (S): C 174.789 174.789 173.817 0.972 RESID 44 (S): CA 57.060 57.060 58.012 -0.952 RESID 44 (S): CB 62.801 62.801 62.545 0.256 RESID 44 (S): H 7.083 7.083 7.537 -0.454 RESID 45 (E): N 125.573 125.573 121.497 4.076 RESID 45 (E): C 178.209 178.209 177.051 1.158 RESID 45 (E): CA 57.828 57.828 57.605 0.223 RESID 45 (E): CB 28.286 28.286 29.560 -1.274 RESID 45 (E): H 7.005 7.005 7.054 -0.049 RESID 46 (G): N 115.883 115.883 111.263 4.620 RESID 46 (G): C 174.335 174.335 174.291 0.044 RESID 46 (G): CA 45.438 45.438 44.922 0.516 RESID 46 (G): H 9.218 9.218 8.438 0.780 RESID 47 (A): N 120.289 120.289 124.764 -4.475 RESID 47 (A): C 178.457 178.457 177.055 1.402 RESID 47 (A): CA 52.699 52.699 52.062 0.637 RESID 47 (A): CB 19.300 19.300 19.535 -0.235 RESID 47 (A): H 7.425 7.425 7.465 -0.040 RESID 48 (T): N 109.456 109.456 116.232 -6.776 RESID 48 (T): C 174.625 174.625 174.510 0.115 RESID 48 (T): CA 59.497 59.497 60.262 -0.765 RESID 48 (T): CB 68.913 68.913 68.374 0.539 RESID 48 (T): H 8.714 8.714 8.110 0.604 RESID 49 (P): C 176.943 176.943 178.557 -1.614 RESID 49 (P): CA 66.751 66.751 66.337 0.414 RESID 49 (P): CB 29.736 29.736 31.577 -1.841 RESID 50 (Q): N 116.430 116.430 116.608 -0.178 RESID 50 (Q): C 178.919 178.919 178.072 0.847 RESID 50 (Q): CA 59.693 59.693 59.264 0.430 RESID 50 (Q): CB 28.084 28.084 27.908 0.176 RESID 50 (Q): H 8.343 8.343 8.510 -0.167 RESID 51 (D): N 120.777 120.777 120.518 0.259 RESID 51 (D): C 178.224 178.224 179.063 -0.839 RESID 51 (D): CA 57.243 57.243 57.263 -0.020 RESID 51 (D): CB 40.659 40.659 40.405 0.254 RESID 51 (D): H 7.911 7.911 7.635 0.276 RESID 52 (L): N 120.348 120.348 119.644 0.704 RESID 52 (L): C 178.982 178.982 179.125 -0.143 RESID 52 (L): CA 57.719 57.719 58.315 -0.596 RESID 52 (L): CB 39.370 39.370 41.803 -2.433 RESID 52 (L): H 8.047 8.047 8.267 -0.220 RESID 53 (N): N 118.184 118.184 117.683 0.501 RESID 53 (N): C 178.149 178.149 177.605 0.544 RESID 53 (N): CA 56.040 56.040 56.633 -0.593 RESID 53 (N): CB 36.716 36.716 38.493 -1.778 RESID 53 (N): H 8.598 8.598 8.400 0.198 RESID 54 (T): N 120.221 120.221 118.442 1.779 RESID 54 (T): C 177.093 177.093 176.476 0.617 RESID 54 (T): CA 66.747 66.747 66.791 -0.044 RESID 54 (T): CB 67.605 67.605 68.633 -1.028 RESID 54 (T): H 8.376 8.376 8.057 0.319 RESID 55 (M): N 120.351 120.351 119.547 0.804 RESID 55 (M): C 179.471 179.471 178.803 0.668 RESID 55 (M): CA 59.922 59.922 57.175 2.747 RESID 55 (M): CB 32.091 32.091 31.486 0.605 RESID 55 (M): H 7.899 7.899 8.006 -0.107 RESID 56 (L): N 121.056 121.056 120.270 0.786 RESID 56 (L): C 178.977 178.977 179.569 -0.592 RESID 56 (L): CA 57.792 57.792 58.161 -0.369 RESID 56 (L): CB 40.223 40.223 41.515 -1.292 RESID 56 (L): H 8.531 8.531 8.038 0.493 RESID 57 (N): N 116.462 116.462 118.035 -1.573 RESID 57 (N): C 177.102 177.102 177.936 -0.834 RESID 57 (N): CA 54.773 54.773 56.436 -1.663 RESID 57 (N): CB 37.592 37.592 38.623 -1.032 RESID 57 (N): H 8.376 8.376 8.563 -0.187 RESID 58 (T): N 111.759 111.759 115.443 -3.684 RESID 58 (T): C 174.958 174.958 175.899 -0.941 RESID 58 (T): CA 63.640 63.640 65.448 -1.808 RESID 58 (T): CB 69.069 69.069 69.134 -0.065 RESID 58 (T): H 7.485 7.485 7.845 -0.360 RESID 59 (V): N 120.111 120.111 115.127 4.984 RESID 59 (V): C 175.994 175.994 176.894 -0.900 RESID 59 (V): CA 62.564 62.564 60.826 1.738 RESID 59 (V): CB 30.523 30.523 31.271 -0.748 RESID 59 (V): H 7.304 7.304 7.547 -0.243 RESID 60 (G): N 113.268 113.268 111.049 2.219 RESID 60 (G): C 174.472 174.472 175.250 -0.778 RESID 60 (G): CA 44.892 44.892 47.319 -2.427 RESID 60 (G): H 8.192 8.192 7.517 0.675 RESID 61 (G): N 108.982 108.982 108.517 0.465 RESID 61 (G): C 173.931 173.931 175.385 -1.454 RESID 61 (G): CA 44.891 44.891 45.991 -1.100 RESID 61 (G): H 8.208 8.208 8.390 -0.182 RESID 62 (H): N 119.366 119.366 122.169 -2.803 RESID 62 (H): CA 55.375 55.375 55.946 -0.571 RESID 62 (H): CB 28.338 28.338 27.717 0.621 RESID 62 (H): H 8.250 8.250 7.779 0.471 RESID 63 (Q): N 120.109 120.109 124.996 -4.887 RESID 63 (Q): C 178.616 178.616 177.560 1.056 RESID 63 (Q): CA 60.120 60.120 59.687 0.433 RESID 63 (Q): CB 27.520 27.520 28.956 -1.436 RESID 63 (Q): H 8.314 8.314 7.976 0.338 RESID 64 (A): N 122.074 122.074 121.819 0.255 RESID 64 (A): C 180.645 180.645 179.232 1.413 RESID 64 (A): CA 54.781 54.781 54.911 -0.130 RESID 64 (A): CB 16.830 16.830 18.108 -1.278 RESID 64 (A): H 8.641 8.641 8.478 0.163 RESID 65 (A): N 122.037 122.037 121.711 0.326 RESID 65 (A): C 179.165 179.165 179.230 -0.065 RESID 65 (A): CA 54.300 54.300 55.010 -0.710 RESID 65 (A): CB 17.403 17.403 18.577 -1.174 RESID 65 (A): H 7.947 7.947 8.281 -0.334 RESID 66 (M): N 115.905 115.905 119.058 -3.153 RESID 66 (M): C 179.427 179.427 178.140 1.287 RESID 66 (M): CA 56.210 56.210 58.104 -1.894 RESID 66 (M): CB 29.680 29.680 31.900 -2.220 RESID 66 (M): H 8.328 8.328 8.493 -0.165 RESID 67 (Q): N 120.620 120.620 119.437 1.183 RESID 67 (Q): C 178.381 178.381 178.401 -0.020 RESID 67 (Q): CA 58.494 58.494 59.206 -0.712 RESID 67 (Q): CB 26.902 26.902 28.656 -1.754 RESID 67 (Q): H 8.177 8.177 8.180 -0.003 RESID 68 (M): N 119.708 119.708 118.285 1.423 RESID 68 (M): C 179.669 179.669 179.086 0.583 RESID 68 (M): CA 58.422 58.422 57.516 0.906 RESID 68 (M): CB 31.717 31.717 31.991 -0.274 RESID 68 (M): H 7.565 7.565 7.740 -0.175 RESID 69 (L): N 123.233 123.233 120.106 3.127 RESID 69 (L): C 178.454 178.454 178.930 -0.476 RESID 69 (L): CA 58.509 58.509 58.039 0.470 RESID 69 (L): CB 40.712 40.712 41.137 -0.425 RESID 69 (L): H 8.292 8.292 8.499 -0.207 RESID 70 (K): N 119.545 119.545 120.413 -0.868 RESID 70 (K): C 178.891 178.891 178.715 0.176 RESID 70 (K): CA 59.369 59.369 60.351 -0.982 RESID 70 (K): CB 30.800 30.800 32.324 -1.524 RESID 70 (K): H 8.309 8.309 8.389 -0.080 RESID 71 (E): N 119.052 119.052 118.031 1.021 RESID 71 (E): C 179.463 179.463 179.370 0.093 RESID 71 (E): CA 59.085 59.085 59.434 -0.349 RESID 71 (E): CB 28.395 28.395 29.535 -1.141 RESID 71 (E): H 8.167 8.167 7.968 0.199 RESID 72 (T): N 117.959 117.959 117.134 0.825 RESID 72 (T): C 175.916 175.916 176.519 -0.603 RESID 72 (T): CA 66.929 66.929 67.202 -0.273 RESID 72 (T): CB 68.245 68.245 68.760 -0.515 RESID 72 (T): H 7.798 7.798 7.709 0.089 RESID 73 (I): N 122.304 122.304 122.193 0.111 RESID 73 (I): C 176.862 176.862 177.542 -0.680 RESID 73 (I): CA 65.578 65.578 65.823 -0.245 RESID 73 (I): CB 37.005 37.005 37.739 -0.734 RESID 73 (I): H 8.264 8.264 8.634 -0.370 RESID 74 (N): N 116.969 116.969 118.481 -1.512 RESID 74 (N): C 178.642 178.642 177.164 1.478 RESID 74 (N): CA 55.608 55.608 56.967 -1.359 RESID 74 (N): CB 36.993 36.993 38.557 -1.564 RESID 74 (N): H 8.168 8.168 8.524 -0.356 RESID 75 (E): N 122.119 122.119 120.663 1.456 RESID 75 (E): C 179.549 179.549 178.757 0.792 RESID 75 (E): CA 58.922 58.922 59.712 -0.790 RESID 75 (E): CB 28.408 28.408 29.624 -1.216 RESID 75 (E): H 7.917 7.917 7.892 0.025 RESID 76 (E): N 120.864 120.864 119.104 1.760 RESID 76 (E): C 179.419 179.419 178.563 0.856 RESID 76 (E): CA 57.666 57.666 58.291 -0.625 RESID 76 (E): CB 26.090 26.090 28.375 -2.285 RESID 76 (E): H 8.093 8.093 8.112 -0.019 RESID 77 (A): N 124.313 124.313 121.488 2.825 RESID 77 (A): C 178.886 178.886 179.195 -0.309 RESID 77 (A): CA 54.409 54.409 54.948 -0.539 RESID 77 (A): CB 16.646 16.646 18.139 -1.493 RESID 77 (A): H 8.252 8.252 8.006 0.246 RESID 78 (A): N 119.677 119.677 121.105 -1.428 RESID 78 (A): C 181.363 181.363 179.512 1.851 RESID 78 (A): CA 54.216 54.216 54.608 -0.392 RESID 78 (A): CB 16.780 16.780 18.432 -1.652 RESID 78 (A): H 7.448 7.448 7.710 -0.262 RESID 79 (E): N 121.439 121.439 119.670 1.769 RESID 79 (E): C 178.435 178.435 178.601 -0.166 RESID 79 (E): CA 58.108 58.108 58.955 -0.847 RESID 79 (E): CB 28.086 28.086 29.736 -1.650 RESID 79 (E): H 7.703 7.703 7.613 0.090 RESID 80 (W): N 121.542 121.542 120.927 0.615 RESID 80 (W): C 179.638 179.638 178.528 1.110 RESID 80 (W): CA 61.332 61.332 60.469 0.863 RESID 80 (W): CB 28.839 28.839 29.762 -0.923 RESID 80 (W): H 8.403 8.403 8.822 -0.419 RESID 81 (D): N 120.032 120.032 116.886 3.146 RESID 81 (D): C 178.560 178.560 178.543 0.017 RESID 81 (D): CA 57.136 57.136 57.180 -0.044 RESID 81 (D): CB 38.998 38.998 39.756 -0.758 RESID 81 (D): H 8.160 8.160 8.176 -0.016 RESID 82 (R): N 121.010 121.010 119.745 1.265 RESID 82 (R): C 178.218 178.218 178.312 -0.094 RESID 82 (R): CA 58.773 58.773 58.667 0.106 RESID 82 (R): CB 29.634 29.634 30.308 -0.674 RESID 82 (R): H 7.773 7.773 7.363 0.410 RESID 83 (L): N 117.073 117.073 118.433 -1.360 RESID 83 (L): C 176.303 176.303 177.233 -0.930 RESID 83 (L): CA 54.728 54.728 56.547 -1.819 RESID 83 (L): CB 41.595 41.595 42.310 -0.715 RESID 83 (L): H 7.524 7.524 7.763 -0.239 RESID 84 (H): N 117.332 117.332 115.019 2.313 RESID 84 (H): CA 52.667 52.667 52.515 0.152 RESID 84 (H): CB 26.492 26.492 29.657 -3.165 RESID 84 (H): H 7.605 7.605 8.027 -0.422 RESID 85 (P): C 177.121 177.121 176.713 0.408 RESID 85 (P): CA 62.693 62.693 62.781 -0.088 RESID 85 (P): CB 30.970 30.970 32.467 -1.497 RESID 86 (V): N 121.026 121.026 122.660 -1.634 RESID 86 (V): C 176.285 176.285 176.607 -0.322 RESID 86 (V): CA 61.702 61.702 63.792 -2.090 RESID 86 (V): CB 31.980 31.980 31.961 0.019 RESID 86 (V): H 8.128 8.128 8.332 -0.204 RESID 87 (H): N 125.331 125.331 124.995 0.336 RESID 87 (H): CA 55.413 55.413 55.580 -0.167 RESID 87 (H): CB 29.192 29.192 31.700 -2.508 RESID 87 (H): H 8.764 8.764 8.500 0.264 RESID 88 (A): N 127.669 127.669 128.902 -1.233 RESID 88 (A): C 177.486 177.486 178.238 -0.752 RESID 88 (A): CA 51.838 51.838 52.325 -0.487 RESID 88 (A): CB 18.382 18.382 18.746 -0.364 RESID 88 (A): H 8.390 8.390 8.428 -0.038 RESID 89 (G): N 109.329 109.329 108.465 0.864 RESID 89 (G): C 171.236 171.236 172.739 -1.503 RESID 89 (G): CA 43.948 43.948 44.118 -0.170 RESID 89 (G): H 7.941 7.941 7.276 0.665 RESID 90 (P): C 176.958 176.958 176.144 0.814 RESID 90 (P): CA 62.511 62.511 62.667 -0.156 RESID 90 (P): CB 31.228 31.228 32.470 -1.242 RESID 91 (I): N 122.182 122.182 121.478 0.704 RESID 91 (I): C 175.783 175.783 176.303 -0.520 RESID 91 (I): CA 59.715 59.715 59.543 0.172 RESID 91 (I): CB 37.690 37.690 37.245 0.445 RESID 91 (I): H 8.241 8.241 8.178 0.063 RESID 92 (A): N 130.752 130.752 130.640 0.112 RESID 92 (A): C 175.049 175.049 176.945 -1.896 RESID 92 (A): CA 50.053 50.053 50.911 -0.858 RESID 92 (A): CB 17.025 17.025 18.495 -1.470 RESID 92 (A): H 8.263 8.263 8.375 -0.112 RESID 93 (P): C 178.175 178.175 177.172 1.003 RESID 93 (P): CA 63.531 63.531 64.469 -0.938 RESID 93 (P): CB 30.598 30.598 31.846 -1.248 RESID 94 (G): N 112.274 112.274 103.657 8.617 RESID 94 (G): C 174.269 174.269 173.704 0.565 RESID 94 (G): CA 44.950 44.950 44.890 0.060 RESID 94 (G): H 8.613 8.613 8.128 0.485 RESID 95 (Q): N 120.049 120.049 118.834 1.215 RESID 95 (Q): C 175.195 175.195 175.223 -0.028 RESID 95 (Q): CA 54.181 54.181 54.158 0.023 RESID 95 (Q): CB 28.964 28.964 31.652 -2.688 RESID 95 (Q): H 7.788 7.788 7.887 -0.099 RESID 96 (M): N 121.542 121.542 119.355 2.187 RESID 96 (M): C 176.075 176.075 175.896 0.179 RESID 96 (M): CA 54.302 54.302 54.243 0.059 RESID 96 (M): CB 33.487 33.487 34.434 -0.947 RESID 96 (M): H 8.414 8.414 8.371 0.043 RESID 97 (R): N 123.895 123.895 124.821 -0.926 RESID 97 (R): C 174.886 174.886 176.239 -1.353 RESID 97 (R): CA 54.851 54.851 56.371 -1.520 RESID 97 (R): CB 29.102 29.102 31.499 -2.397 RESID 97 (R): H 8.668 8.668 8.622 0.046 RESID 98 (E): N 123.454 123.454 124.998 -1.544 RESID 98 (E): C 174.698 174.698 175.096 -0.398 RESID 98 (E): CA 53.934 53.934 54.846 -0.912 RESID 98 (E): CB 28.870 28.870 29.668 -0.798 RESID 98 (E): H 8.640 8.640 8.659 -0.019 RESID 99 (P): C 177.310 177.310 175.984 1.326 RESID 99 (P): CA 62.255 62.255 62.291 -0.036 RESID 100 (R): N 122.249 122.249 120.748 1.501 RESID 100 (R): C 178.541 178.541 177.809 0.732 RESID 100 (R): CA 52.791 52.791 54.355 -1.565 RESID 100 (R): CB 29.651 29.651 32.436 -2.785 RESID 100 (R): H 9.705 9.705 8.513 1.192 RESID 101 (G): N 117.171 117.171 108.628 8.543 RESID 101 (G): C 176.082 176.082 176.140 -0.058 RESID 101 (G): CA 47.978 47.978 47.757 0.221 RESID 101 (G): H 11.576 11.576 9.102 2.474 RESID 102 (S): N 115.107 115.107 115.720 -0.613 RESID 102 (S): C 176.928 176.928 176.285 0.643 RESID 102 (S): CA 60.505 60.505 61.325 -0.820 RESID 102 (S): CB 61.273 61.273 62.423 -1.150 RESID 102 (S): H 9.200 9.200 8.538 0.662 RESID 103 (D): N 123.327 123.327 122.751 0.576 RESID 103 (D): C 179.792 179.792 178.025 1.767 RESID 103 (D): CA 56.436 56.436 57.219 -0.783 RESID 103 (D): CB 40.660 40.660 40.467 0.193 RESID 103 (D): H 7.313 7.313 7.414 -0.101 RESID 104 (I): N 126.089 126.089 119.131 6.958 RESID 104 (I): C 172.708 172.708 176.512 -3.804 RESID 104 (I): CA 65.268 65.268 64.110 1.158 RESID 104 (I): CB 35.733 35.733 37.630 -1.897 RESID 104 (I): H 7.376 7.376 7.551 -0.175 RESID 105 (A): N 112.574 112.574 118.296 -5.722 RESID 105 (A): C 177.245 177.245 177.088 0.157 RESID 105 (A): CA 50.158 50.158 51.610 -1.452 RESID 105 (A): CB 17.583 17.583 19.219 -1.636 RESID 105 (A): H 6.905 6.905 7.604 -0.699 RESID 106 (G): N 102.545 102.545 105.740 -3.195 RESID 106 (G): C 173.806 173.806 175.460 -1.654 RESID 106 (G): CA 44.935 44.935 46.112 -1.177 RESID 106 (G): H 6.901 6.901 7.421 -0.520 RESID 107 (T): N 113.545 113.545 116.249 -2.704 RESID 107 (T): C 176.994 176.994 175.694 1.300 RESID 107 (T): CA 63.491 63.491 65.074 -1.583 RESID 107 (T): CB 68.163 68.163 69.005 -0.842 RESID 107 (T): H 8.167 8.167 7.916 0.251 RESID 108 (T): N 106.587 106.587 114.954 -8.367 RESID 108 (T): C 173.286 173.286 173.330 -0.044 RESID 108 (T): CA 60.644 60.644 61.878 -1.234 RESID 108 (T): CB 68.841 68.841 69.550 -0.709 RESID 108 (T): H 7.078 7.078 7.587 -0.509 RESID 109 (S): N 112.545 112.545 116.094 -3.549 RESID 109 (S): C 174.072 174.072 173.197 0.875 RESID 109 (S): CA 53.759 53.759 56.728 -2.969 RESID 109 (S): CB 65.925 65.925 65.388 0.537 RESID 109 (S): H 7.063 7.063 7.821 -0.758 RESID 110 (T): N 113.000 113.000 117.263 -4.263 RESID 110 (T): C 175.876 175.876 175.145 0.731 RESID 110 (T): CA 59.109 59.109 61.531 -2.422 RESID 110 (T): CB 70.769 70.769 70.177 0.592 RESID 110 (T): H 8.787 8.787 8.435 0.352 RESID 111 (L): N 122.955 122.955 125.385 -2.430 RESID 111 (L): C 178.190 178.190 178.401 -0.211 RESID 111 (L): CA 57.509 57.509 58.028 -0.519 RESID 111 (L): CB 39.984 39.984 41.340 -1.356 RESID 111 (L): H 8.744 8.744 8.475 0.269 RESID 112 (Q): N 116.038 116.038 118.063 -2.025 RESID 112 (Q): C 179.694 179.694 178.129 1.565 RESID 112 (Q): CA 59.104 59.104 59.758 -0.653 RESID 112 (Q): CB 26.831 26.831 27.892 -1.061 RESID 112 (Q): H 8.087 8.087 8.737 -0.650 RESID 113 (E): N 121.141 121.141 119.415 1.726 RESID 113 (E): C 177.739 177.739 178.928 -1.189 RESID 113 (E): CA 58.363 58.363 59.233 -0.870 RESID 113 (E): CB 28.268 28.268 28.925 -0.657 RESID 113 (E): H 7.597 7.597 8.462 -0.865 RESID 114 (Q): N 118.191 118.191 119.365 -1.174 RESID 114 (Q): C 178.242 178.242 178.665 -0.423 RESID 114 (Q): CA 59.584 59.584 59.454 0.130 RESID 114 (Q): CB 26.944 26.944 28.970 -2.026 RESID 114 (Q): H 7.939 7.939 8.172 -0.233 RESID 115 (I): N 118.450 118.450 120.034 -1.584 RESID 115 (I): C 179.560 179.560 178.177 1.383 RESID 115 (I): CA 65.128 65.128 64.971 0.157 RESID 115 (I): CB 37.374 37.374 37.731 -0.357 RESID 115 (I): H 8.568 8.568 8.659 -0.091 RESID 116 (G): N 111.333 111.333 108.231 3.102 RESID 116 (G): C 176.068 176.068 175.583 0.485 RESID 116 (G): CA 46.753 46.753 46.819 -0.066 RESID 116 (G): H 8.096 8.096 8.125 -0.029 RESID 117 (W): N 121.898 121.898 121.026 0.872 RESID 117 (W): C 178.922 178.922 178.204 0.718 RESID 117 (W): CA 61.621 61.621 58.727 2.894 RESID 117 (W): CB 26.857 26.857 29.486 -2.629 RESID 117 (W): H 8.209 8.209 7.825 0.384 RESID 118 (M): N 116.542 116.542 117.897 -1.355 RESID 118 (M): C 177.388 177.388 177.372 0.016 RESID 118 (M): CA 59.236 59.236 57.805 1.431 RESID 118 (M): CB 33.926 33.926 32.566 1.360 RESID 118 (M): H 8.444 8.444 8.395 0.049 RESID 119 (T): N 105.059 105.059 108.490 -3.431 RESID 119 (T): C 173.698 173.698 174.523 -0.825 RESID 119 (T): CA 60.733 60.733 61.776 -1.044 RESID 119 (T): CB 69.513 69.513 69.464 0.049 RESID 119 (T): H 7.846 7.846 7.839 0.007 RESID 120 (H): N 123.771 123.771 123.624 0.147 RESID 120 (H): CA 56.833 56.833 57.065 -0.232 RESID 120 (H): CB 28.064 28.064 31.426 -3.362 RESID 120 (H): H 7.164 7.164 7.623 -0.459 RESID 121 (N): N 119.903 119.903 119.925 -0.022 RESID 121 (N): C 172.676 172.676 173.287 -0.611 RESID 121 (N): CA 48.856 48.856 50.237 -1.381 RESID 121 (N): CB 39.097 39.097 38.455 0.642 RESID 121 (N): H 7.343 7.343 7.259 0.084 RESID 123 (P): C 177.534 177.534 176.059 1.475 RESID 123 (P): CA 63.741 63.741 63.313 0.428 RESID 123 (P): CB 31.775 31.775 32.275 -0.500 RESID 124 (I): N 122.849 122.849 122.087 0.762 RESID 124 (I): C 176.283 176.283 174.811 1.472 RESID 124 (I): CA 58.730 58.730 57.238 1.492 RESID 124 (I): CB 37.233 37.233 38.063 -0.830 RESID 124 (I): H 8.169 8.169 8.642 -0.473 RESID 125 (P): C 176.868 176.868 178.101 -1.233 RESID 125 (P): CA 62.385 62.385 62.237 0.148 RESID 125 (P): CB 27.782 27.782 29.542 -1.760 RESID 126 (V): N 116.294 116.294 117.067 -0.773 RESID 126 (V): C 176.590 176.590 177.115 -0.525 RESID 126 (V): CA 65.363 65.363 65.776 -0.413 RESID 126 (V): CB 29.835 29.835 31.000 -1.165 RESID 126 (V): H 8.970 8.970 8.079 0.891 RESID 127 (G): N 106.447 106.447 108.309 -1.862 RESID 127 (G): C 174.703 174.703 175.409 -0.706 RESID 127 (G): CA 46.749 46.749 47.205 -0.456 RESID 127 (G): H 7.652 7.652 8.491 -0.839 RESID 128 (E): N 121.623 121.623 122.081 -0.458 RESID 128 (E): C 179.564 179.564 178.835 0.729 RESID 128 (E): CA 57.803 57.803 59.009 -1.206 RESID 128 (E): CB 28.431 28.431 29.522 -1.091 RESID 128 (E): H 7.487 7.487 7.613 -0.126 RESID 129 (I): N 121.512 121.512 120.164 1.348 RESID 129 (I): C 176.160 176.160 177.260 -1.100 RESID 129 (I): CA 64.812 64.812 65.048 -0.236 RESID 129 (I): CB 37.048 37.048 37.784 -0.736 RESID 129 (I): H 7.989 7.989 8.021 -0.032 RESID 130 (Y): N 117.173 117.173 119.380 -2.207 RESID 130 (Y): C 178.253 178.253 177.009 1.244 RESID 130 (Y): CA 55.781 55.781 59.690 -3.909 RESID 130 (Y): CB 35.821 35.821 37.717 -1.896 RESID 130 (Y): H 7.165 7.165 7.625 -0.460 RESID 131 (K): N 116.783 116.783 119.453 -2.670 RESID 131 (K): C 177.704 177.704 178.564 -0.860 RESID 131 (K): CA 59.987 59.987 59.746 0.241 RESID 131 (K): CB 31.065 31.065 32.150 -1.085 RESID 131 (K): H 7.893 7.893 7.793 0.100 RESID 132 (R): N 118.109 118.109 119.645 -1.536 RESID 132 (R): C 179.163 179.163 178.753 0.410 RESID 132 (R): CA 59.443 59.443 59.594 -0.151 RESID 132 (R): CB 28.311 28.311 30.066 -1.755 RESID 132 (R): H 7.444 7.444 7.778 -0.334 RESID 133 (W): N 122.208 122.208 118.392 3.816 RESID 133 (W): C 178.412 178.412 178.911 -0.499 RESID 133 (W): CA 57.982 57.982 58.556 -0.574 RESID 133 (W): CB 28.473 28.473 28.413 0.060 RESID 133 (W): H 7.848 7.848 7.498 0.350 RESID 134 (I): N 119.377 119.377 120.075 -0.698 RESID 134 (I): C 178.229 178.229 178.273 -0.044 RESID 134 (I): CA 64.967 64.967 65.746 -0.779 RESID 134 (I): CB 36.899 36.899 37.449 -0.550 RESID 134 (I): H 8.366 8.366 7.863 0.503 RESID 135 (I): N 121.583 121.583 120.015 1.568 RESID 135 (I): C 178.458 178.458 178.087 0.371 RESID 135 (I): CA 65.759 65.759 65.370 0.389 RESID 135 (I): CB 36.560 36.560 37.695 -1.135 RESID 135 (I): H 8.721 8.721 8.116 0.605 RESID 136 (L): N 122.910 122.910 120.915 1.995 RESID 136 (L): C 180.667 180.667 178.829 1.838 RESID 136 (L): CA 58.390 58.390 58.028 0.362 RESID 136 (L): CB 40.278 40.278 41.351 -1.073 RESID 136 (L): H 8.195 8.195 8.210 -0.016 RESID 137 (G): N 108.295 108.295 106.760 1.535 RESID 137 (G): C 175.559 175.559 176.140 -0.581 RESID 137 (G): CA 47.061 47.061 47.160 -0.099 RESID 137 (G): H 8.105 8.105 7.987 0.118 RESID 138 (L): N 123.082 123.082 122.592 0.490 RESID 138 (L): C 178.850 178.850 178.672 0.178 RESID 138 (L): CA 57.568 57.568 57.768 -0.200 RESID 138 (L): CB 40.986 40.986 41.584 -0.598 RESID 138 (L): H 9.333 9.333 8.339 0.994 RESID 139 (N): N 117.938 117.938 117.612 0.326 RESID 139 (N): C 177.742 177.742 177.464 0.278 RESID 139 (N): CA 56.583 56.583 56.393 0.190 RESID 139 (N): CB 38.574 38.574 38.279 0.295 RESID 139 (N): H 8.607 8.607 8.361 0.246 RESID 140 (K): N 119.634 119.634 119.989 -0.355 RESID 140 (K): C 178.941 178.941 179.198 -0.257 RESID 140 (K): CA 59.532 59.532 59.500 0.032 RESID 140 (K): CB 31.590 31.590 32.410 -0.820 RESID 140 (K): H 7.489 7.489 7.584 -0.095 RESID 141 (I): N 120.495 120.495 120.828 -0.333 RESID 141 (I): C 178.242 178.242 177.564 0.678 RESID 141 (I): CA 64.715 64.715 65.364 -0.649 RESID 141 (I): CB 37.361 37.361 38.013 -0.652 RESID 141 (I): H 7.820 7.820 7.935 -0.115 RESID 142 (V): N 118.963 118.963 121.056 -2.093 RESID 142 (V): C 178.837 178.837 177.885 0.952 RESID 142 (V): CA 65.102 65.102 65.960 -0.858 RESID 142 (V): CB 30.802 30.802 32.014 -1.212 RESID 142 (V): H 8.420 8.420 8.227 0.193 RESID 143 (R): N 118.110 118.110 119.068 -0.958 RESID 143 (R): C 177.905 177.905 178.133 -0.228 RESID 143 (R): CA 58.020 58.020 58.765 -0.745 RESID 143 (R): CB 29.103 29.103 30.417 -1.314 RESID 143 (R): H 7.513 7.513 8.098 -0.585 RESID 144 (M): N 118.063 118.063 119.634 -1.571 RESID 144 (M): CA 57.002 57.002 56.384 0.618 RESID 144 (M): CB 31.937 31.937 33.233 -1.296 RESID 144 (M): H 7.708 7.708 7.735 -0.027 RESID 150 (I): C 175.950 175.950 176.579 -0.629 RESID 150 (I): CA 54.937 54.937 60.558 -5.621 RESID 151 (L): N 121.739 121.739 124.568 -2.829 RESID 151 (L): C 179.081 179.081 177.272 1.809 RESID 151 (L): CA 57.887 57.887 57.664 0.223 RESID 151 (L): CB 40.276 40.276 42.324 -2.048 RESID 151 (L): H 8.088 8.088 7.741 0.347 RESID 152 (D): N 116.919 116.919 114.961 1.958 RESID 152 (D): CA 54.733 54.733 52.895 1.838 RESID 152 (D): CB 37.577 37.577 40.358 -2.781 RESID 152 (D): H 8.280 8.280 8.456 -0.176 RESID 154 (R): C 175.767 175.767 175.217 0.550 RESID 154 (R): CA 53.765 53.765 54.414 -0.650 RESID 154 (R): CB 31.828 31.828 33.450 -1.622 RESID 155 (Q): N 127.597 127.597 126.172 1.425 RESID 155 (Q): C 177.138 177.138 175.300 1.838 RESID 155 (Q): CA 55.402 55.402 55.944 -0.542 RESID 155 (Q): CB 26.369 26.369 29.497 -3.128 RESID 155 (Q): H 7.702 7.702 7.754 -0.052 RESID 156 (G): N 116.971 116.971 112.702 4.269 RESID 156 (G): C 173.487 173.487 175.047 -1.560 RESID 156 (G): CA 44.620 44.620 43.052 1.568 RESID 156 (G): H 9.766 9.766 8.502 1.264 RESID 157 (P): C 177.024 177.024 177.084 -0.060 RESID 157 (P): CA 65.236 65.236 64.660 0.576 RESID 158 (K): N 115.398 115.398 114.316 1.082 RESID 158 (K): C 175.647 175.647 175.881 -0.234 RESID 158 (K): CA 53.552 53.552 55.176 -1.624 RESID 158 (K): CB 31.288 31.288 32.990 -1.702 RESID 158 (K): H 8.449 8.449 7.995 0.454 RESID 159 (E): N 126.015 126.015 122.911 3.104 RESID 159 (E): C 174.613 174.613 174.858 -0.245 RESID 159 (E): CA 53.094 53.094 54.005 -0.911 RESID 159 (E): CB 30.960 30.960 29.959 1.002 RESID 159 (E): H 6.965 6.965 7.564 -0.599 RESID 160 (P): C 177.549 177.549 177.254 0.295 RESID 160 (P): CA 62.981 62.981 63.283 -0.302 RESID 160 (P): CB 31.569 31.569 32.205 -0.636 RESID 161 (F): N 128.330 128.330 125.757 2.573 RESID 161 (F): C 176.802 176.802 177.112 -0.310 RESID 161 (F): CA 62.509 62.509 62.315 0.194 RESID 161 (F): CB 38.425 38.425 39.794 -1.369 RESID 161 (F): H 9.365 9.365 9.153 0.212 RESID 162 (R): N 115.935 115.935 118.886 -2.951 RESID 162 (R): C 177.306 177.306 177.913 -0.607 RESID 162 (R): CA 59.309 59.309 59.349 -0.040 RESID 162 (R): CB 28.973 28.973 29.541 -0.568 RESID 162 (R): H 8.955 8.955 8.325 0.630 RESID 163 (D): N 119.341 119.341 119.196 0.145 RESID 163 (D): C 178.200 178.200 177.920 0.280 RESID 163 (D): CA 56.673 56.673 56.687 -0.014 RESID 163 (D): CB 39.404 39.404 40.751 -1.347 RESID 163 (D): H 6.915 6.915 7.703 -0.788 RESID 164 (Y): N 124.517 124.517 121.408 3.109 RESID 164 (Y): C 176.010 176.010 177.161 -1.151 RESID 164 (Y): CA 59.022 59.022 60.964 -1.942 RESID 164 (Y): CB 37.334 37.334 38.256 -0.922 RESID 164 (Y): H 7.449 7.449 7.617 -0.168 RESID 165 (V): N 120.308 120.308 118.763 1.545 RESID 165 (V): C 177.809 177.809 178.089 -0.280 RESID 165 (V): CA 66.119 66.119 66.918 -0.799 RESID 165 (V): CB 30.516 30.516 30.434 0.082 RESID 165 (V): H 8.233 8.233 7.956 0.277 RESID 166 (D): N 118.556 118.556 119.805 -1.249 RESID 166 (D): C 178.967 178.967 178.574 0.393 RESID 166 (D): CA 57.397 57.397 57.504 -0.107 RESID 166 (D): CB 40.402 40.402 40.717 -0.315 RESID 166 (D): H 7.477 7.477 7.804 -0.327 RESID 167 (R): N 119.305 119.305 120.029 -0.724 RESID 167 (R): C 179.130 179.130 178.476 0.654 RESID 167 (R): CA 59.632 59.632 58.461 1.171 RESID 167 (R): CB 29.301 29.301 29.768 -0.467 RESID 167 (R): H 7.763 7.763 7.866 -0.103 RESID 168 (F): N 124.615 124.615 121.267 3.348 RESID 168 (F): CA 61.879 61.879 61.491 0.388 RESID 168 (F): H 8.964 8.964 8.553 0.411 RESID 193 (N): C 175.073 175.073 173.930 1.143 RESID 193 (N): CA 52.412 52.412 52.425 -0.013 RESID 193 (N): CB 37.527 37.527 39.377 -1.850 RESID 194 (A): N 124.930 124.930 122.246 2.684 RESID 194 (A): C 175.707 175.707 176.463 -0.756 RESID 194 (A): CA 51.299 51.299 52.035 -0.736 RESID 194 (A): CB 17.885 17.885 19.897 -2.012 RESID 194 (A): H 7.170 7.170 7.478 -0.308 RESID 195 (N): N 119.594 119.594 118.707 0.887 RESID 195 (N): C 172.979 172.979 175.420 -2.441 RESID 195 (N): CA 50.967 50.967 51.907 -0.941 RESID 195 (N): CB 34.808 34.808 37.231 -2.423 RESID 195 (N): H 8.983 8.983 8.065 0.918 RESID 196 (P): C 178.957 178.957 178.013 0.944 RESID 196 (P): CA 66.313 66.313 66.349 -0.036 RESID 196 (P): CB 31.188 31.188 31.756 -0.568 RESID 197 (D): N 115.874 115.874 117.146 -1.272 RESID 197 (D): C 179.114 179.114 178.760 0.354 RESID 197 (D): CA 56.882 56.882 56.832 0.050 RESID 197 (D): CB 40.320 40.320 40.418 -0.098 RESID 197 (D): H 7.625 7.625 8.616 -0.991 RESID 198 (C): N 116.924 116.924 119.798 -2.874 RESID 198 (C): C 176.465 176.465 176.111 0.354 RESID 198 (C): CA 63.169 63.169 61.474 1.694 RESID 198 (C): CB 27.167 27.167 28.144 -0.977 RESID 198 (C): H 8.464 8.464 9.205 -0.741 RESID 199 (K): N 122.133 122.133 121.012 1.121 RESID 199 (K): C 178.115 178.115 178.551 -0.436 RESID 199 (K): CA 60.964 60.964 60.046 0.918 RESID 199 (K): CB 31.361 31.361 32.260 -0.899 RESID 199 (K): H 9.412 9.412 8.507 0.905 RESID 200 (T): N 113.262 113.262 115.121 -1.859 RESID 200 (T): C 176.415 176.415 176.448 -0.033 RESID 200 (T): CA 66.219 66.219 66.420 -0.201 RESID 200 (T): CB 68.297 68.297 68.584 -0.287 RESID 200 (T): H 7.494 7.494 7.603 -0.109 RESID 201 (I): N 122.732 122.732 120.531 2.201 RESID 201 (I): C 178.415 178.415 178.526 -0.111 RESID 201 (I): CA 63.967 63.967 62.789 1.177 RESID 201 (I): CB 37.242 37.242 37.096 0.146 RESID 201 (I): H 6.728 6.728 7.146 -0.418 RESID 202 (L): N 119.251 119.251 120.887 -1.636 RESID 202 (L): C 180.658 180.658 179.274 1.384 RESID 202 (L): CA 57.064 57.064 57.983 -0.919 RESID 202 (L): CB 40.987 40.987 41.273 -0.286 RESID 202 (L): H 8.385 8.385 8.550 -0.165 RESID 203 (K): N 119.240 119.240 117.489 1.751 RESID 203 (K): C 178.347 178.347 177.249 1.098 RESID 203 (K): CA 58.297 58.297 58.141 0.156 RESID 203 (K): CB 30.704 30.704 32.507 -1.803 RESID 203 (K): H 8.395 8.395 8.452 -0.057 RESID 204 (A): N 120.584 120.584 120.849 -0.265 RESID 204 (A): C 178.811 178.811 177.589 1.222 RESID 204 (A): CA 52.939 52.939 51.862 1.077 RESID 204 (A): CB 17.462 17.462 19.370 -1.908 RESID 204 (A): H 7.115 7.115 7.411 -0.296 RESID 205 (L): N 118.684 118.684 120.188 -1.504 RESID 205 (L): C 178.468 178.468 177.810 0.658 RESID 205 (L): CA 55.890 55.890 54.038 1.852 RESID 205 (L): CB 41.404 41.404 42.849 -1.445 RESID 205 (L): H 7.352 7.352 7.187 0.165 RESID 206 (G): N 104.984 104.984 107.533 -2.549 RESID 206 (G): C 171.732 171.732 174.645 -2.913 RESID 206 (G): CA 43.912 43.912 44.174 -0.262 RESID 206 (G): H 7.381 7.381 8.396 -1.015 RESID 207 (P): C 178.227 178.227 177.670 0.557 RESID 207 (P): CA 63.017 63.017 63.823 -0.806 RESID 207 (P): CB 30.945 30.945 32.036 -1.091 RESID 208 (G): N 110.320 110.320 106.530 3.790 RESID 208 (G): C 174.622 174.622 173.534 1.088 RESID 208 (G): CA 44.911 44.911 44.435 0.476 RESID 208 (G): H 8.686 8.686 8.296 0.390 RESID 209 (A): N 123.707 123.707 125.993 -2.286 RESID 209 (A): C 177.737 177.737 177.685 0.052 RESID 209 (A): CA 52.003 52.003 52.293 -0.290 RESID 209 (A): CB 18.744 18.744 19.395 -0.651 RESID 209 (A): H 7.150 7.150 7.817 -0.667 RESID 210 (T): N 113.619 113.619 115.339 -1.720 RESID 210 (T): C 175.876 175.876 176.228 -0.352 RESID 210 (T): CA 60.024 60.024 60.672 -0.648 RESID 210 (T): CB 70.901 70.901 70.655 0.246 RESID 210 (T): H 8.527 8.527 8.121 0.406 RESID 211 (L): N 122.955 122.955 124.005 -1.050 RESID 211 (L): C 179.156 179.156 179.188 -0.032 RESID 211 (L): CA 57.708 57.708 58.596 -0.888 RESID 211 (L): CB 40.105 40.105 41.540 -1.435 RESID 211 (L): H 8.744 8.744 8.734 0.010 RESID 212 (E): N 117.895 117.895 119.222 -1.327 RESID 212 (E): C 179.562 179.562 178.728 0.834 RESID 212 (E): CA 59.890 59.890 59.738 0.152 RESID 212 (E): CB 28.175 28.175 29.206 -1.031 RESID 212 (E): H 8.475 8.475 8.703 -0.228 RESID 213 (E): N 120.952 120.952 120.030 0.922 RESID 213 (E): C 180.145 180.145 178.846 1.299 RESID 213 (E): CA 58.972 58.972 59.266 -0.294 RESID 213 (E): CB 28.702 28.702 29.501 -0.799 RESID 213 (E): H 7.697 7.697 7.560 0.137 RESID 214 (M): N 120.336 120.336 118.997 1.339 RESID 214 (M): C 177.479 177.479 178.461 -0.982 RESID 214 (M): CA 59.799 59.799 59.698 0.101 RESID 214 (M): CB 32.189 32.189 32.639 -0.450 RESID 214 (M): H 8.425 8.425 8.417 0.008 RESID 215 (M): N 117.288 117.288 119.574 -2.286 RESID 215 (M): C 179.727 179.727 178.234 1.493 RESID 215 (M): CA 58.940 58.940 58.492 0.448 RESID 215 (M): CB 31.779 31.779 32.147 -0.368 RESID 215 (M): H 8.724 8.724 8.395 0.329 RESID 216 (T): N 117.071 117.071 115.697 1.374 RESID 216 (T): C 176.723 176.723 177.175 -0.452 RESID 216 (T): CA 66.075 66.075 66.095 -0.020 RESID 216 (T): CB 68.086 68.086 68.790 -0.704 RESID 216 (T): H 8.249 8.249 8.000 0.249 RESID 217 (A): N 123.326 123.326 124.472 -1.146 RESID 217 (A): C 179.598 179.598 178.438 1.160 RESID 217 (A): CA 54.428 54.428 54.372 0.056 RESID 217 (A): CB 18.026 18.026 18.539 -0.513 RESID 217 (A): H 7.888 7.888 8.064 -0.176 RESID 218 (C): N 111.345 111.345 116.216 -4.871 RESID 218 (C): C 175.569 175.569 174.060 1.509 RESID 218 (C): CA 59.945 59.945 58.031 1.914 RESID 218 (C): CB 27.627 27.627 28.467 -0.840 RESID 218 (C): H 7.323 7.323 7.638 -0.315 RESID 219 (Q): N 122.489 122.489 121.755 0.734 RESID 219 (Q): C 176.515 176.515 176.351 0.164 RESID 219 (Q): CA 57.867 57.867 57.018 0.849 RESID 219 (Q): CB 27.685 27.685 28.293 -0.608 RESID 219 (Q): H 7.449 7.449 7.384 0.065 RESID 220 (G): N 109.961 109.961 113.630 -3.669 RESID 220 (G): C 174.537 174.537 174.017 0.520 RESID 220 (G): CA 44.908 44.908 45.328 -0.420 RESID 220 (G): H 8.537 8.537 8.730 -0.193 N HA C CA CB H RESID 3 (V): -0.361 ----- -0.428 -1.351 -2.277 -0.094 RESID 4 (Q): 0.041 ----- 1.102 0.283 -0.795 -0.111 RESID 5 (N): 1.149 ----- 0.107 -2.803 -1.093 -0.101 RESID 6 (L): -2.813 ----- 0.926 -0.244 -1.089 -0.534 RESID 7 (Q): -0.862 ----- -0.289 0.179 -0.418 -0.317 RESID 8 (G): 0.733 ----- 0.250 -0.134 ----- 0.348 RESID 9 (Q): 1.493 ----- -0.210 -1.445 -0.582 -0.127 RESID 10 (M): -1.556 ----- -0.337 -1.077 -1.544 -0.216 RESID 11 (V): -3.890 ----- -0.460 -0.441 -1.375 -0.018 RESID 12 (H): 2.180 ----- ----- 2.850 1.745 0.987 RESID 13 (Q): 1.420 ----- -0.663 -0.808 0.805 -0.240 RESID 14 (A): -3.332 ----- 0.062 -0.596 -1.553 -0.144 RESID 15 (I): -0.018 ----- -1.959 -0.025 -0.326 -0.252 RESID 16 (S): 2.153 ----- -0.330 -0.997 -0.931 0.128 RESID 17 (P): ----- ----- 0.783 -0.158 -0.688 ----- RESID 18 (R): 0.106 ----- 1.008 -1.436 -1.031 0.183 RESID 19 (T): 4.253 ----- -0.588 0.136 -0.537 0.271 RESID 20 (L): -1.568 ----- -1.032 -0.374 -1.214 -0.604 RESID 21 (N): -1.289 ----- -0.189 -0.328 -0.159 0.184 RESID 22 (A): -1.204 ----- ----- -0.691 -0.775 -0.337 RESID 23 (W): ----- ----- -2.219 -1.943 ----- ----- RESID 24 (V): -1.170 ----- 0.734 0.176 -1.231 0.018 RESID 25 (K): -2.376 ----- -0.100 -1.153 -1.613 0.129 RESID 26 (V): ----- ----- -0.304 -1.103 ----- ----- RESID 27 (V): 1.328 ----- 1.122 -0.836 ----- -0.150 RESID 28 (E): 1.092 ----- -0.581 -0.457 -0.510 0.631 RESID 29 (E): -2.325 ----- -0.304 -0.044 -0.319 -0.001 RESID 30 (K): -4.418 ----- 1.059 0.520 1.047 0.007 RESID 31 (A): 0.474 ----- -2.923 -1.777 -2.062 0.488 RESID 32 (F): -3.502 ----- 0.117 1.591 -1.509 -1.009 RESID 33 (S): -3.568 ----- -1.138 -1.034 -0.703 -0.478 RESID 34 (P): ----- ----- 0.245 0.442 -0.932 ----- RESID 35 (E): 0.612 ----- -1.337 -0.819 0.114 -0.276 RESID 36 (V): -2.810 ----- -0.973 -1.680 -0.720 0.192 RESID 37 (I): -0.754 ----- 0.466 0.049 -1.484 -0.109 RESID 38 (P): ----- ----- 1.523 -1.265 -1.836 ----- RESID 39 (M): -0.846 ----- -1.093 -0.106 -0.792 -0.599 RESID 40 (F): -0.084 ----- 1.289 -0.052 -1.346 -0.209 RESID 41 (S): -0.121 ----- -0.806 0.774 ----- 0.262 RESID 42 (A): -1.662 ----- 0.102 -0.526 -1.137 0.152 RESID 43 (L): ----- ----- -1.768 -1.272 ----- ----- RESID 44 (S): -2.821 ----- 0.972 -0.952 0.256 -0.454 RESID 45 (E): 4.076 ----- 1.158 0.223 -1.274 -0.049 RESID 46 (G): 4.620 ----- 0.044 0.516 ----- 0.780 RESID 47 (A): -4.475 ----- 1.402 0.637 -0.235 -0.040 RESID 48 (T): -6.776 ----- 0.115 -0.765 0.539 0.604 RESID 49 (P): ----- ----- -1.614 0.414 -1.841 ----- RESID 50 (Q): -0.178 ----- 0.847 0.430 0.176 -0.167 RESID 51 (D): 0.259 ----- -0.839 -0.020 0.254 0.276 RESID 52 (L): 0.704 ----- -0.143 -0.596 -2.433 -0.220 RESID 53 (N): 0.501 ----- 0.544 -0.593 -1.778 0.198 RESID 54 (T): 1.779 ----- 0.617 -0.044 -1.028 0.319 RESID 55 (M): 0.804 ----- 0.668 2.747 0.605 -0.107 RESID 56 (L): 0.786 ----- -0.592 -0.369 -1.292 0.493 RESID 57 (N): -1.573 ----- -0.834 -1.663 -1.032 -0.187 RESID 58 (T): -3.684 ----- -0.941 -1.808 -0.065 -0.360 RESID 59 (V): 4.984 ----- -0.900 1.738 -0.748 -0.243 RESID 60 (G): 2.219 ----- -0.778 -2.427 ----- 0.675 RESID 61 (G): 0.465 ----- -1.454 -1.100 ----- -0.182 RESID 62 (H): -2.803 ----- ----- -0.571 0.621 0.471 RESID 63 (Q): -4.887 ----- 1.056 0.433 -1.436 0.338 RESID 64 (A): 0.255 ----- 1.413 -0.130 -1.278 0.163 RESID 65 (A): 0.326 ----- -0.065 -0.710 -1.174 -0.334 RESID 66 (M): -3.153 ----- 1.287 -1.894 -2.220 -0.165 RESID 67 (Q): 1.183 ----- -0.020 -0.712 -1.754 -0.003 RESID 68 (M): 1.423 ----- 0.583 0.906 -0.274 -0.175 RESID 69 (L): 3.127 ----- -0.476 0.470 -0.425 -0.207 RESID 70 (K): -0.868 ----- 0.176 -0.982 -1.524 -0.080 RESID 71 (E): 1.021 ----- 0.093 -0.349 -1.141 0.199 RESID 72 (T): 0.825 ----- -0.603 -0.273 -0.515 0.089 RESID 73 (I): 0.111 ----- -0.680 -0.245 -0.734 -0.370 RESID 74 (N): -1.512 ----- 1.478 -1.359 -1.564 -0.356 RESID 75 (E): 1.456 ----- 0.792 -0.790 -1.216 0.025 RESID 76 (E): 1.760 ----- 0.856 -0.625 -2.285 -0.019 RESID 77 (A): 2.825 ----- -0.309 -0.539 -1.493 0.246 RESID 78 (A): -1.428 ----- 1.851 -0.392 -1.652 -0.262 RESID 79 (E): 1.769 ----- -0.166 -0.847 -1.650 0.090 RESID 80 (W): 0.615 ----- 1.110 0.863 -0.923 -0.419 RESID 81 (D): 3.146 ----- 0.017 -0.044 -0.758 -0.016 RESID 82 (R): 1.265 ----- -0.094 0.106 -0.674 0.410 RESID 83 (L): -1.360 ----- -0.930 -1.819 -0.715 -0.239 RESID 84 (H): 2.313 ----- ----- 0.152 -3.165 -0.422 RESID 85 (P): ----- ----- 0.408 -0.088 -1.497 ----- RESID 86 (V): -1.634 ----- -0.322 -2.090 0.019 -0.204 RESID 87 (H): 0.336 ----- ----- -0.167 -2.508 0.264 RESID 88 (A): -1.233 ----- -0.752 -0.487 -0.364 -0.038 RESID 89 (G): 0.864 ----- -1.503 -0.170 ----- 0.665 RESID 90 (P): ----- ----- 0.814 -0.156 -1.242 ----- RESID 91 (I): 0.704 ----- -0.520 0.172 0.445 0.063 RESID 92 (A): 0.112 ----- -1.896 -0.858 -1.470 -0.112 RESID 93 (P): ----- ----- 1.003 -0.938 -1.248 ----- RESID 94 (G): 8.617 ----- 0.565 0.060 ----- 0.485 RESID 95 (Q): 1.215 ----- -0.028 0.023 -2.688 -0.099 RESID 96 (M): 2.187 ----- 0.179 0.059 -0.947 0.043 RESID 97 (R): -0.926 ----- -1.353 -1.520 -2.397 0.046 RESID 98 (E): -1.544 ----- -0.398 -0.912 -0.798 -0.019 RESID 99 (P): ----- ----- 1.326 -0.036 ----- ----- RESID 100 (R): 1.501 ----- 0.732 -1.565 -2.785 1.192 RESID 101 (G): 8.543 ----- -0.058 0.221 ----- 2.474 RESID 102 (S): -0.613 ----- 0.643 -0.820 -1.150 0.662 RESID 103 (D): 0.576 ----- 1.767 -0.783 0.193 -0.101 RESID 104 (I): 6.958 ----- -3.804 1.158 -1.897 -0.175 RESID 105 (A): -5.722 ----- 0.157 -1.452 -1.636 -0.699 RESID 106 (G): -3.195 ----- -1.654 -1.177 ----- -0.520 RESID 107 (T): -2.704 ----- 1.300 -1.583 -0.842 0.251 RESID 108 (T): -8.367 ----- -0.044 -1.234 -0.709 -0.509 RESID 109 (S): -3.549 ----- 0.875 -2.969 0.537 -0.758 RESID 110 (T): -4.263 ----- 0.731 -2.422 0.592 0.352 RESID 111 (L): -2.430 ----- -0.211 -0.519 -1.356 0.269 RESID 112 (Q): -2.025 ----- 1.565 -0.653 -1.061 -0.650 RESID 113 (E): 1.726 ----- -1.189 -0.870 -0.657 -0.865 RESID 114 (Q): -1.174 ----- -0.423 0.130 -2.026 -0.233 RESID 115 (I): -1.584 ----- 1.383 0.157 -0.357 -0.091 RESID 116 (G): 3.102 ----- 0.485 -0.066 ----- -0.029 RESID 117 (W): 0.872 ----- 0.718 2.894 -2.629 0.384 RESID 118 (M): -1.355 ----- 0.016 1.431 1.360 0.049 RESID 119 (T): -3.431 ----- -0.825 -1.044 0.049 0.007 RESID 120 (H): 0.147 ----- ----- -0.232 -3.362 -0.459 RESID 121 (N): -0.022 ----- -0.611 -1.381 0.642 0.084 RESID 123 (P): ----- ----- 1.475 0.428 -0.500 ----- RESID 124 (I): 0.762 ----- 1.472 1.492 -0.830 -0.473 RESID 125 (P): ----- ----- -1.233 0.148 -1.760 ----- RESID 126 (V): -0.773 ----- -0.525 -0.413 -1.165 0.891 RESID 127 (G): -1.862 ----- -0.706 -0.456 ----- -0.839 RESID 128 (E): -0.458 ----- 0.729 -1.206 -1.091 -0.126 RESID 129 (I): 1.348 ----- -1.100 -0.236 -0.736 -0.032 RESID 130 (Y): -2.207 ----- 1.244 -3.909 -1.896 -0.460 RESID 131 (K): -2.670 ----- -0.860 0.241 -1.085 0.100 RESID 132 (R): -1.536 ----- 0.410 -0.151 -1.755 -0.334 RESID 133 (W): 3.816 ----- -0.499 -0.574 0.060 0.350 RESID 134 (I): -0.698 ----- -0.044 -0.779 -0.550 0.503 RESID 135 (I): 1.568 ----- 0.371 0.389 -1.135 0.605 RESID 136 (L): 1.995 ----- 1.838 0.362 -1.073 -0.016 RESID 137 (G): 1.535 ----- -0.581 -0.099 ----- 0.118 RESID 138 (L): 0.490 ----- 0.178 -0.200 -0.598 0.994 RESID 139 (N): 0.326 ----- 0.278 0.190 0.295 0.246 RESID 140 (K): -0.355 ----- -0.257 0.032 -0.820 -0.095 RESID 141 (I): -0.333 ----- 0.678 -0.649 -0.652 -0.115 RESID 142 (V): -2.093 ----- 0.952 -0.858 -1.212 0.193 RESID 143 (R): -0.958 ----- -0.228 -0.745 -1.314 -0.585 RESID 144 (M): -1.571 ----- ----- 0.618 -1.296 -0.027 RESID 150 (I): ----- ----- -0.629 -5.621 ----- ----- RESID 151 (L): -2.829 ----- 1.809 0.223 -2.048 0.347 RESID 152 (D): 1.958 ----- ----- 1.838 -2.781 -0.176 RESID 154 (R): ----- ----- 0.550 -0.650 -1.622 ----- RESID 155 (Q): 1.425 ----- 1.838 -0.542 -3.128 -0.052 RESID 156 (G): 4.269 ----- -1.560 1.568 ----- 1.264 RESID 157 (P): ----- ----- -0.060 0.576 ----- ----- RESID 158 (K): 1.082 ----- -0.234 -1.624 -1.702 0.454 RESID 159 (E): 3.104 ----- -0.245 -0.911 1.002 -0.599 RESID 160 (P): ----- ----- 0.295 -0.302 -0.636 ----- RESID 161 (F): 2.573 ----- -0.310 0.194 -1.369 0.212 RESID 162 (R): -2.951 ----- -0.607 -0.040 -0.568 0.630 RESID 163 (D): 0.145 ----- 0.280 -0.014 -1.347 -0.788 RESID 164 (Y): 3.109 ----- -1.151 -1.942 -0.922 -0.168 RESID 165 (V): 1.545 ----- -0.280 -0.799 0.082 0.277 RESID 166 (D): -1.249 ----- 0.393 -0.107 -0.315 -0.327 RESID 167 (R): -0.724 ----- 0.654 1.171 -0.467 -0.103 RESID 168 (F): 3.348 ----- ----- 0.388 ----- 0.411 RESID 193 (N): ----- ----- 1.143 -0.013 -1.850 ----- RESID 194 (A): 2.684 ----- -0.756 -0.736 -2.012 -0.308 RESID 195 (N): 0.887 ----- -2.441 -0.941 -2.423 0.918 RESID 196 (P): ----- ----- 0.944 -0.036 -0.568 ----- RESID 197 (D): -1.272 ----- 0.354 0.050 -0.098 -0.991 RESID 198 (C): -2.874 ----- 0.354 1.694 -0.977 -0.741 RESID 199 (K): 1.121 ----- -0.436 0.918 -0.899 0.905 RESID 200 (T): -1.859 ----- -0.033 -0.201 -0.287 -0.109 RESID 201 (I): 2.201 ----- -0.111 1.177 0.146 -0.418 RESID 202 (L): -1.636 ----- 1.384 -0.919 -0.286 -0.165 RESID 203 (K): 1.751 ----- 1.098 0.156 -1.803 -0.057 RESID 204 (A): -0.265 ----- 1.222 1.077 -1.908 -0.296 RESID 205 (L): -1.504 ----- 0.658 1.852 -1.445 0.165 RESID 206 (G): -2.549 ----- -2.913 -0.262 ----- -1.015 RESID 207 (P): ----- ----- 0.557 -0.806 -1.091 ----- RESID 208 (G): 3.790 ----- 1.088 0.476 ----- 0.390 RESID 209 (A): -2.286 ----- 0.052 -0.290 -0.651 -0.667 RESID 210 (T): -1.720 ----- -0.352 -0.648 0.246 0.406 RESID 211 (L): -1.050 ----- -0.032 -0.888 -1.435 0.010 RESID 212 (E): -1.327 ----- 0.834 0.152 -1.031 -0.228 RESID 213 (E): 0.922 ----- 1.299 -0.294 -0.799 0.137 RESID 214 (M): 1.339 ----- -0.982 0.101 -0.450 0.008 RESID 215 (M): -2.286 ----- 1.493 0.448 -0.368 0.329 RESID 216 (T): 1.374 ----- -0.452 -0.020 -0.704 0.249 RESID 217 (A): -1.146 ----- 1.160 0.056 -0.513 -0.176 RESID 218 (C): -4.871 ----- 1.509 1.914 -0.840 -0.315 RESID 219 (Q): 0.734 ----- 0.164 0.849 -0.608 0.065 RESID 220 (G): -3.669 ----- 0.520 -0.420 ----- -0.193 DATA CS_STAT_INFO N RMS: 2.544 ppm Count: 168 Average Difference: 0.123 +/- 2.549 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.999 ppm Count: 179 Average Difference: -0.042 +/- 1.001 ppm DATA CS_STAT_INFO CA RMS: 1.114 ppm Count: 188 Average Difference: 0.325 +/- 1.068 ppm DATA CS_STAT_INFO CB RMS: 1.341 ppm Count: 164 Average Difference: 0.977 +/- 0.922 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 168 Average Difference: -0.006 +/- 0.462 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 116.962 4.835 RESID 2 (I): C 175.076 175.076 174.691 0.385 RESID 2 (I): CA 60.065 60.065 59.737 0.328 RESID 2 (I): CB 36.922 36.922 41.017 -4.095 RESID 2 (I): H 8.833 8.833 7.947 0.886 RESID 3 (V): N 123.386 123.386 124.230 -0.844 RESID 3 (V): C 173.600 173.600 173.898 -0.298 RESID 3 (V): CA 58.889 58.889 60.841 -1.952 RESID 3 (V): CB 34.329 34.329 36.613 -2.284 RESID 3 (V): H 8.866 8.866 8.865 0.001 RESID 4 (Q): N 122.509 122.509 122.168 0.341 RESID 4 (Q): C 176.878 176.878 175.762 1.116 RESID 4 (Q): CA 54.598 54.598 54.579 0.019 RESID 4 (Q): CB 29.830 29.830 30.894 -1.064 RESID 4 (Q): H 8.295 8.295 8.571 -0.276 RESID 5 (N): N 124.919 124.919 123.356 1.563 RESID 5 (N): C 177.265 177.265 177.388 -0.123 RESID 5 (N): CA 50.735 50.735 53.424 -2.689 RESID 5 (N): CB 38.044 38.044 39.001 -0.957 RESID 5 (N): H 8.826 8.826 8.906 -0.080 RESID 6 (L): N 119.054 119.054 122.515 -3.461 RESID 6 (L): C 178.117 178.117 177.320 0.797 RESID 6 (L): CA 57.091 57.091 57.463 -0.372 RESID 6 (L): CB 40.486 40.486 41.044 -0.557 RESID 6 (L): H 8.122 8.122 8.704 -0.582 RESID 7 (Q): N 116.418 116.418 116.764 -0.346 RESID 7 (Q): C 176.219 176.219 176.430 -0.211 RESID 7 (Q): CA 55.744 55.744 55.563 0.180 RESID 7 (Q): CB 27.704 27.704 28.120 -0.416 RESID 7 (Q): H 7.508 7.508 7.889 -0.381 RESID 8 (G): N 108.195 108.195 106.800 1.395 RESID 8 (G): C 174.173 174.173 173.477 0.696 RESID 8 (G): CA 44.989 44.989 45.018 -0.029 RESID 8 (G): H 8.030 8.030 7.836 0.194 RESID 9 (Q): N 120.479 120.479 117.534 2.945 RESID 9 (Q): C 175.131 175.131 175.741 -0.610 RESID 9 (Q): CA 53.889 53.889 54.882 -0.993 RESID 9 (Q): CB 28.735 28.735 29.541 -0.806 RESID 9 (Q): H 7.856 7.856 7.847 0.009 RESID 10 (M): N 121.290 121.290 122.052 -0.762 RESID 10 (M): C 175.928 175.928 176.043 -0.115 RESID 10 (M): CA 53.759 53.759 54.200 -0.441 RESID 10 (M): CB 30.347 30.347 30.866 -0.519 RESID 10 (M): H 8.403 8.403 8.627 -0.224 RESID 11 (V): N 120.364 120.364 122.023 -1.659 RESID 11 (V): C 174.208 174.208 173.609 0.599 RESID 11 (V): CA 59.235 59.235 59.092 0.143 RESID 11 (V): CB 34.606 34.606 36.436 -1.830 RESID 11 (V): H 9.036 9.036 8.907 0.129 RESID 12 (H): N 121.877 121.877 123.317 -1.440 RESID 12 (H): CA 56.827 56.827 56.146 0.681 RESID 12 (H): CB 31.713 31.713 30.519 1.194 RESID 12 (H): H 8.642 8.642 8.665 -0.023 RESID 13 (Q): N 126.102 126.102 127.029 -0.927 RESID 13 (Q): C 173.703 173.703 174.187 -0.484 RESID 13 (Q): CA 53.626 53.626 54.254 -0.628 RESID 13 (Q): CB 31.524 31.524 30.700 0.824 RESID 13 (Q): H 7.905 7.905 8.146 -0.241 RESID 14 (A): N 125.798 125.798 128.306 -2.508 RESID 14 (A): C 178.115 178.115 178.016 0.099 RESID 14 (A): CA 51.739 51.739 52.345 -0.606 RESID 14 (A): CB 18.009 18.009 19.564 -1.554 RESID 14 (A): H 8.248 8.248 8.419 -0.171 RESID 15 (I): N 121.853 121.853 122.777 -0.924 RESID 15 (I): C 174.670 174.670 176.560 -1.890 RESID 15 (I): CA 61.604 61.604 62.050 -0.446 RESID 15 (I): CB 37.613 37.613 38.235 -0.622 RESID 15 (I): H 8.207 8.207 8.419 -0.212 RESID 16 (S): N 123.681 123.681 123.493 0.188 RESID 16 (S): C 174.298 174.298 174.361 -0.063 RESID 16 (S): CA 55.823 55.823 57.410 -1.587 RESID 16 (S): CB 63.057 63.057 63.576 -0.519 RESID 16 (S): H 8.391 8.391 8.474 -0.083 RESID 17 (P): C 178.827 178.827 178.041 0.786 RESID 17 (P): CA 65.038 65.038 65.558 -0.520 RESID 17 (P): CB 31.142 31.142 31.856 -0.714 RESID 18 (R): N 116.467 116.467 117.211 -0.744 RESID 18 (R): C 179.351 179.351 178.701 0.650 RESID 18 (R): CA 58.853 58.853 59.400 -0.547 RESID 18 (R): CB 28.926 28.926 29.357 -0.431 RESID 18 (R): H 7.914 7.914 8.593 -0.679 RESID 19 (T): N 119.838 119.838 118.484 1.354 RESID 19 (T): C 175.796 175.796 176.436 -0.640 RESID 19 (T): CA 65.919 65.919 67.145 -1.226 RESID 19 (T): CB 67.762 67.762 68.419 -0.657 RESID 19 (T): H 7.620 7.620 7.369 0.251 RESID 20 (L): N 121.383 121.383 123.021 -1.638 RESID 20 (L): C 178.591 178.591 178.460 0.131 RESID 20 (L): CA 57.802 57.802 58.609 -0.807 RESID 20 (L): CB 40.426 40.426 41.971 -1.545 RESID 20 (L): H 7.963 7.963 8.520 -0.557 RESID 21 (N): N 116.284 116.284 117.481 -1.197 RESID 21 (N): C 177.526 177.526 177.845 -0.319 RESID 21 (N): CA 55.679 55.679 55.974 -0.295 RESID 21 (N): CB 37.657 37.657 37.840 -0.183 RESID 21 (N): H 8.518 8.518 8.381 0.137 RESID 22 (A): N 122.464 122.464 123.672 -1.208 RESID 22 (A): CA 54.486 54.486 55.175 -0.689 RESID 22 (A): CB 17.409 17.409 18.181 -0.772 RESID 22 (A): H 7.686 7.686 8.021 -0.335 RESID 23 (W): C 175.906 175.906 178.194 -2.288 RESID 23 (W): CA 58.118 58.118 60.320 -2.202 RESID 24 (V): N 118.364 118.364 118.293 0.071 RESID 24 (V): C 178.306 178.306 178.141 0.165 RESID 24 (V): CA 66.121 66.121 66.131 -0.010 RESID 24 (V): CB 30.675 30.675 31.490 -0.815 RESID 24 (V): H 8.211 8.211 8.180 0.031 RESID 25 (K): N 118.058 118.058 120.722 -2.664 RESID 25 (K): C 178.704 178.704 178.902 -0.198 RESID 25 (K): CA 58.386 58.386 58.950 -0.564 RESID 25 (K): CB 30.792 30.792 31.909 -1.117 RESID 25 (K): H 7.664 7.664 7.500 0.164 RESID 26 (V): C 177.469 177.469 178.154 -0.685 RESID 26 (V): CA 65.601 65.601 66.814 -1.214 RESID 27 (V): N 120.450 120.450 119.267 1.183 RESID 27 (V): C 179.017 179.017 177.757 1.260 RESID 27 (V): CA 65.332 65.332 66.060 -0.728 RESID 27 (V): H 7.267 7.267 7.362 -0.095 RESID 28 (E): N 120.013 120.013 117.788 2.225 RESID 28 (E): C 178.548 178.548 179.361 -0.813 RESID 28 (E): CA 58.829 58.829 59.085 -0.256 RESID 28 (E): CB 28.996 28.996 29.298 -0.302 RESID 28 (E): H 8.152 8.152 7.557 0.595 RESID 29 (E): N 116.341 116.341 118.775 -2.434 RESID 29 (E): C 178.425 178.425 178.703 -0.278 RESID 29 (E): CA 58.074 58.074 58.216 -0.142 RESID 29 (E): CB 29.963 29.963 30.317 -0.354 RESID 29 (E): H 8.016 8.016 8.072 -0.056 RESID 30 (K): N 115.917 115.917 120.035 -4.118 RESID 30 (K): C 176.723 176.723 175.757 0.966 RESID 30 (K): CA 54.979 54.979 54.034 0.945 RESID 30 (K): CB 31.428 31.428 29.878 1.550 RESID 30 (K): H 8.305 8.305 8.296 0.009 RESID 31 (A): N 123.568 123.568 123.366 0.202 RESID 31 (A): C 174.002 174.002 176.728 -2.726 RESID 31 (A): CA 52.659 52.659 54.563 -1.904 RESID 31 (A): CB 16.561 16.561 18.646 -2.085 RESID 31 (A): H 7.776 7.776 7.324 0.452 RESID 32 (F): N 113.734 113.734 117.717 -3.983 RESID 32 (F): C 174.655 174.655 174.565 0.090 RESID 32 (F): CA 57.609 57.609 55.959 1.650 RESID 32 (F): CB 36.684 36.684 38.217 -1.533 RESID 32 (F): H 7.165 7.165 8.264 -1.099 RESID 33 (S): N 114.771 114.771 118.999 -4.228 RESID 33 (S): C 173.330 173.330 174.219 -0.889 RESID 33 (S): CA 56.575 56.575 57.312 -0.737 RESID 33 (S): CB 62.710 62.710 63.321 -0.611 RESID 33 (S): H 7.103 7.103 7.566 -0.463 RESID 34 (P): C 178.587 178.587 178.429 0.158 RESID 34 (P): CA 65.758 65.758 65.476 0.282 RESID 34 (P): CB 30.853 30.853 31.872 -1.019 RESID 35 (E): N 116.146 116.146 117.723 -1.577 RESID 35 (E): C 177.344 177.344 178.489 -1.145 RESID 35 (E): CA 58.325 58.325 58.956 -0.631 RESID 35 (E): CB 28.896 28.896 29.227 -0.331 RESID 35 (E): H 8.524 8.524 8.794 -0.270 RESID 36 (V): N 117.234 117.234 118.716 -1.482 RESID 36 (V): C 176.812 176.812 177.828 -1.016 RESID 36 (V): CA 64.662 64.662 66.111 -1.449 RESID 36 (V): CB 30.815 30.815 31.879 -1.064 RESID 36 (V): H 8.182 8.182 7.846 0.336 RESID 37 (I): N 119.576 119.576 120.433 -0.857 RESID 37 (I): C 175.364 175.364 174.950 0.414 RESID 37 (I): CA 67.294 67.294 67.113 0.181 RESID 37 (I): CB 34.073 34.073 35.544 -1.471 RESID 37 (I): H 7.438 7.438 7.524 -0.086 RESID 38 (P): C 180.208 180.208 179.076 1.132 RESID 38 (P): CA 64.949 64.949 66.188 -1.239 RESID 38 (P): CB 29.647 29.647 31.643 -1.996 RESID 39 (M): N 116.366 116.366 116.879 -0.513 RESID 39 (M): C 177.328 177.328 178.331 -1.003 RESID 39 (M): CA 57.774 57.774 59.807 -2.033 RESID 39 (M): CB 31.107 31.107 32.685 -1.578 RESID 39 (M): H 7.018 7.018 7.481 -0.463 RESID 40 (F): N 120.980 120.980 120.945 0.035 RESID 40 (F): C 178.739 178.739 176.991 1.748 RESID 40 (F): CA 61.458 61.458 61.674 -0.216 RESID 40 (F): CB 37.615 37.615 38.933 -1.318 RESID 40 (F): H 8.748 8.748 8.900 -0.152 RESID 41 (S): N 114.837 114.837 116.452 -1.615 RESID 41 (S): C 175.784 175.784 176.556 -0.772 RESID 41 (S): CA 61.979 61.979 61.081 0.898 RESID 41 (S): H 8.327 8.327 8.109 0.218 RESID 42 (A): N 122.409 122.409 125.103 -2.694 RESID 42 (A): C 180.423 180.423 180.151 0.272 RESID 42 (A): CA 54.191 54.191 54.666 -0.475 RESID 42 (A): CB 17.418 17.418 18.560 -1.142 RESID 42 (A): H 7.703 7.703 7.573 0.130 RESID 43 (L): C 176.663 176.663 178.086 -1.423 RESID 43 (L): CA 55.701 55.701 56.905 -1.204 RESID 44 (S): N 109.630 109.630 111.898 -2.268 RESID 44 (S): C 174.789 174.789 174.444 0.345 RESID 44 (S): CA 57.060 57.060 57.054 0.006 RESID 44 (S): CB 62.801 62.801 62.589 0.212 RESID 44 (S): H 7.083 7.083 7.520 -0.437 RESID 45 (E): N 125.573 125.573 123.956 1.617 RESID 45 (E): C 178.209 178.209 177.708 0.501 RESID 45 (E): CA 57.828 57.828 57.685 0.143 RESID 45 (E): CB 28.286 28.286 29.188 -0.902 RESID 45 (E): H 7.005 7.005 7.167 -0.162 RESID 46 (G): N 115.883 115.883 112.424 3.459 RESID 46 (G): C 174.335 174.335 173.813 0.522 RESID 46 (G): CA 45.438 45.438 45.325 0.113 RESID 46 (G): H 9.218 9.218 8.483 0.735 RESID 47 (A): N 120.289 120.289 124.766 -4.477 RESID 47 (A): C 178.457 178.457 177.281 1.176 RESID 47 (A): CA 52.699 52.699 52.025 0.674 RESID 47 (A): CB 19.300 19.300 19.407 -0.107 RESID 47 (A): H 7.425 7.425 7.483 -0.058 RESID 48 (T): N 109.456 109.456 115.873 -6.417 RESID 48 (T): C 174.625 174.625 174.674 -0.049 RESID 48 (T): CA 59.497 59.497 60.273 -0.776 RESID 48 (T): CB 68.913 68.913 68.664 0.249 RESID 48 (T): H 8.714 8.714 8.001 0.713 RESID 49 (P): C 176.943 176.943 178.502 -1.559 RESID 49 (P): CA 66.751 66.751 66.337 0.414 RESID 49 (P): CB 29.736 29.736 31.661 -1.925 RESID 50 (Q): N 116.430 116.430 117.612 -1.182 RESID 50 (Q): C 178.919 178.919 177.782 1.137 RESID 50 (Q): CA 59.693 59.693 59.036 0.657 RESID 50 (Q): CB 28.084 28.084 27.907 0.177 RESID 50 (Q): H 8.343 8.343 8.572 -0.229 RESID 51 (D): N 120.777 120.777 120.825 -0.048 RESID 51 (D): C 178.224 178.224 179.084 -0.860 RESID 51 (D): CA 57.243 57.243 57.350 -0.107 RESID 51 (D): CB 40.659 40.659 40.519 0.140 RESID 51 (D): H 7.911 7.911 7.739 0.172 RESID 52 (L): N 120.348 120.348 120.175 0.173 RESID 52 (L): C 178.982 178.982 179.135 -0.153 RESID 52 (L): CA 57.719 57.719 58.110 -0.391 RESID 52 (L): CB 39.370 39.370 41.785 -2.415 RESID 52 (L): H 8.047 8.047 8.386 -0.339 RESID 53 (N): N 118.184 118.184 117.235 0.949 RESID 53 (N): C 178.149 178.149 177.903 0.246 RESID 53 (N): CA 56.040 56.040 56.104 -0.064 RESID 53 (N): CB 36.716 36.716 38.061 -1.345 RESID 53 (N): H 8.598 8.598 8.384 0.214 RESID 54 (T): N 120.221 120.221 118.532 1.689 RESID 54 (T): C 177.093 177.093 176.670 0.423 RESID 54 (T): CA 66.747 66.747 66.697 0.050 RESID 54 (T): CB 67.605 67.605 68.663 -1.058 RESID 54 (T): H 8.376 8.376 8.066 0.310 RESID 55 (M): N 120.351 120.351 120.105 0.246 RESID 55 (M): C 179.471 179.471 179.353 0.118 RESID 55 (M): CA 59.922 59.922 57.940 1.982 RESID 55 (M): CB 32.091 32.091 31.886 0.205 RESID 55 (M): H 7.899 7.899 7.994 -0.095 RESID 56 (L): N 121.056 121.056 119.630 1.426 RESID 56 (L): C 178.977 178.977 179.549 -0.572 RESID 56 (L): CA 57.792 57.792 57.554 0.238 RESID 56 (L): CB 40.223 40.223 41.401 -1.178 RESID 56 (L): H 8.531 8.531 8.006 0.525 RESID 57 (N): N 116.462 116.462 118.278 -1.816 RESID 57 (N): C 177.102 177.102 178.023 -0.921 RESID 57 (N): CA 54.773 54.773 56.450 -1.677 RESID 57 (N): CB 37.592 37.592 38.772 -1.180 RESID 57 (N): H 8.376 8.376 8.612 -0.236 RESID 58 (T): N 111.759 111.759 114.838 -3.079 RESID 58 (T): C 174.958 174.958 175.739 -0.781 RESID 58 (T): CA 63.640 63.640 64.980 -1.340 RESID 58 (T): CB 69.069 69.069 69.323 -0.254 RESID 58 (T): H 7.485 7.485 7.802 -0.317 RESID 59 (V): N 120.111 120.111 115.666 4.445 RESID 59 (V): C 175.994 175.994 176.163 -0.169 RESID 59 (V): CA 62.564 62.564 59.568 2.996 RESID 59 (V): CB 30.523 30.523 30.960 -0.437 RESID 59 (V): H 7.304 7.304 7.563 -0.259 RESID 60 (G): N 113.268 113.268 111.067 2.201 RESID 60 (G): C 174.472 174.472 175.229 -0.757 RESID 60 (G): CA 44.892 44.892 47.189 -2.297 RESID 60 (G): H 8.192 8.192 7.481 0.711 RESID 61 (G): N 108.982 108.982 108.410 0.572 RESID 61 (G): C 173.931 173.931 175.395 -1.464 RESID 61 (G): CA 44.891 44.891 46.050 -1.159 RESID 61 (G): H 8.208 8.208 8.367 -0.159 RESID 62 (H): N 119.366 119.366 122.293 -2.927 RESID 62 (H): CA 55.375 55.375 55.895 -0.520 RESID 62 (H): CB 28.338 28.338 28.076 0.262 RESID 62 (H): H 8.250 8.250 7.756 0.494 RESID 63 (Q): N 120.109 120.109 124.509 -4.400 RESID 63 (Q): C 178.616 178.616 177.698 0.918 RESID 63 (Q): CA 60.120 60.120 59.105 1.015 RESID 63 (Q): CB 27.520 27.520 28.606 -1.086 RESID 63 (Q): H 8.314 8.314 7.900 0.414 RESID 64 (A): N 122.074 122.074 121.680 0.394 RESID 64 (A): C 180.645 180.645 179.089 1.556 RESID 64 (A): CA 54.781 54.781 54.897 -0.116 RESID 64 (A): CB 16.830 16.830 17.775 -0.945 RESID 64 (A): H 8.641 8.641 8.564 0.077 RESID 65 (A): N 122.037 122.037 121.679 0.358 RESID 65 (A): C 179.165 179.165 179.229 -0.064 RESID 65 (A): CA 54.300 54.300 55.033 -0.733 RESID 65 (A): CB 17.403 17.403 18.590 -1.187 RESID 65 (A): H 7.947 7.947 8.275 -0.328 RESID 66 (M): N 115.905 115.905 118.813 -2.908 RESID 66 (M): C 179.427 179.427 178.182 1.245 RESID 66 (M): CA 56.210 56.210 58.005 -1.795 RESID 66 (M): CB 29.680 29.680 32.121 -2.441 RESID 66 (M): H 8.328 8.328 8.546 -0.218 RESID 67 (Q): N 120.620 120.620 120.057 0.563 RESID 67 (Q): C 178.381 178.381 178.187 0.194 RESID 67 (Q): CA 58.494 58.494 58.582 -0.088 RESID 67 (Q): CB 26.902 26.902 27.843 -0.941 RESID 67 (Q): H 8.177 8.177 8.265 -0.088 RESID 68 (M): N 119.708 119.708 119.071 0.637 RESID 68 (M): C 179.669 179.669 178.959 0.710 RESID 68 (M): CA 58.422 58.422 57.308 1.114 RESID 68 (M): CB 31.717 31.717 31.853 -0.136 RESID 68 (M): H 7.565 7.565 7.686 -0.121 RESID 69 (L): N 123.233 123.233 120.184 3.049 RESID 69 (L): C 178.454 178.454 178.924 -0.470 RESID 69 (L): CA 58.509 58.509 58.069 0.440 RESID 69 (L): CB 40.712 40.712 41.236 -0.524 RESID 69 (L): H 8.292 8.292 8.496 -0.204 RESID 70 (K): N 119.545 119.545 120.288 -0.743 RESID 70 (K): C 178.891 178.891 178.606 0.285 RESID 70 (K): CA 59.369 59.369 60.105 -0.736 RESID 70 (K): CB 30.800 30.800 32.304 -1.504 RESID 70 (K): H 8.309 8.309 8.350 -0.041 RESID 71 (E): N 119.052 119.052 117.999 1.053 RESID 71 (E): C 179.463 179.463 179.358 0.105 RESID 71 (E): CA 59.085 59.085 59.453 -0.368 RESID 71 (E): CB 28.395 28.395 29.546 -1.151 RESID 71 (E): H 8.167 8.167 7.974 0.193 RESID 72 (T): N 117.959 117.959 117.086 0.873 RESID 72 (T): C 175.916 175.916 176.636 -0.720 RESID 72 (T): CA 66.929 66.929 66.838 0.091 RESID 72 (T): CB 68.245 68.245 68.664 -0.419 RESID 72 (T): H 7.798 7.798 7.726 0.072 RESID 73 (I): N 122.304 122.304 122.314 -0.010 RESID 73 (I): C 176.862 176.862 177.768 -0.906 RESID 73 (I): CA 65.578 65.578 65.804 -0.226 RESID 73 (I): CB 37.005 37.005 37.804 -0.799 RESID 73 (I): H 8.264 8.264 8.712 -0.448 RESID 74 (N): N 116.969 116.969 118.076 -1.107 RESID 74 (N): C 178.642 178.642 177.884 0.758 RESID 74 (N): CA 55.608 55.608 56.090 -0.482 RESID 74 (N): CB 36.993 36.993 37.809 -0.816 RESID 74 (N): H 8.168 8.168 8.618 -0.450 RESID 75 (E): N 122.119 122.119 120.729 1.390 RESID 75 (E): C 179.549 179.549 178.899 0.650 RESID 75 (E): CA 58.922 58.922 59.554 -0.632 RESID 75 (E): CB 28.408 28.408 29.689 -1.281 RESID 75 (E): H 7.917 7.917 7.928 -0.011 RESID 76 (E): N 120.864 120.864 119.351 1.513 RESID 76 (E): C 179.419 179.419 178.500 0.919 RESID 76 (E): CA 57.666 57.666 58.042 -0.376 RESID 76 (E): CB 26.090 26.090 28.077 -1.987 RESID 76 (E): H 8.093 8.093 8.121 -0.028 RESID 77 (A): N 124.313 124.313 121.464 2.849 RESID 77 (A): C 178.886 178.886 179.097 -0.211 RESID 77 (A): CA 54.409 54.409 54.993 -0.584 RESID 77 (A): CB 16.646 16.646 18.072 -1.426 RESID 77 (A): H 8.252 8.252 7.887 0.365 RESID 78 (A): N 119.677 119.677 120.711 -1.034 RESID 78 (A): C 181.363 181.363 179.791 1.572 RESID 78 (A): CA 54.216 54.216 54.727 -0.511 RESID 78 (A): CB 16.780 16.780 18.385 -1.605 RESID 78 (A): H 7.448 7.448 7.697 -0.249 RESID 79 (E): N 121.439 121.439 119.127 2.312 RESID 79 (E): C 178.435 178.435 178.322 0.113 RESID 79 (E): CA 58.108 58.108 59.731 -1.623 RESID 79 (E): CB 28.086 28.086 29.473 -1.387 RESID 79 (E): H 7.703 7.703 7.667 0.036 RESID 80 (W): N 121.542 121.542 121.950 -0.408 RESID 80 (W): C 179.638 179.638 177.833 1.805 RESID 80 (W): CA 61.332 61.332 60.393 0.939 RESID 80 (W): CB 28.839 28.839 29.815 -0.976 RESID 80 (W): H 8.403 8.403 8.718 -0.315 RESID 81 (D): N 120.032 120.032 118.063 1.969 RESID 81 (D): C 178.560 178.560 178.592 -0.032 RESID 81 (D): CA 57.136 57.136 57.251 -0.115 RESID 81 (D): CB 38.998 38.998 39.885 -0.887 RESID 81 (D): H 8.160 8.160 8.156 0.004 RESID 82 (R): N 121.010 121.010 119.529 1.481 RESID 82 (R): C 178.218 178.218 178.237 -0.019 RESID 82 (R): CA 58.773 58.773 58.252 0.520 RESID 82 (R): CB 29.634 29.634 30.154 -0.520 RESID 82 (R): H 7.773 7.773 7.379 0.394 RESID 83 (L): N 117.073 117.073 117.333 -0.260 RESID 83 (L): C 176.303 176.303 177.198 -0.895 RESID 83 (L): CA 54.728 54.728 56.228 -1.500 RESID 83 (L): CB 41.595 41.595 42.636 -1.041 RESID 83 (L): H 7.524 7.524 7.852 -0.328 RESID 84 (H): N 117.332 117.332 115.023 2.309 RESID 84 (H): CA 52.667 52.667 52.951 -0.284 RESID 84 (H): CB 26.492 26.492 28.978 -2.486 RESID 84 (H): H 7.605 7.605 7.894 -0.289 RESID 85 (P): C 177.121 177.121 176.958 0.163 RESID 85 (P): CA 62.693 62.693 62.387 0.306 RESID 85 (P): CB 30.970 30.970 32.275 -1.305 RESID 86 (V): N 121.026 121.026 121.038 -0.012 RESID 86 (V): C 176.285 176.285 175.411 0.874 RESID 86 (V): CA 61.702 61.702 63.130 -1.428 RESID 86 (V): CB 31.980 31.980 32.190 -0.210 RESID 86 (V): H 8.128 8.128 8.299 -0.171 RESID 87 (H): N 125.331 125.331 123.068 2.263 RESID 87 (H): CA 55.413 55.413 54.992 0.421 RESID 87 (H): CB 29.192 29.192 30.200 -1.008 RESID 87 (H): H 8.764 8.764 8.341 0.423 RESID 88 (A): N 127.669 127.669 128.991 -1.322 RESID 88 (A): C 177.486 177.486 177.799 -0.313 RESID 88 (A): CA 51.838 51.838 52.517 -0.679 RESID 88 (A): CB 18.382 18.382 19.282 -0.899 RESID 88 (A): H 8.390 8.390 8.349 0.041 RESID 89 (G): N 109.329 109.329 109.147 0.182 RESID 89 (G): C 171.236 171.236 173.217 -1.981 RESID 89 (G): CA 43.948 43.948 43.931 0.017 RESID 89 (G): H 7.941 7.941 8.214 -0.273 RESID 90 (P): C 176.958 176.958 176.394 0.564 RESID 90 (P): CA 62.511 62.511 62.447 0.064 RESID 90 (P): CB 31.228 31.228 32.387 -1.159 RESID 91 (I): N 122.182 122.182 121.605 0.577 RESID 91 (I): C 175.783 175.783 176.355 -0.572 RESID 91 (I): CA 59.715 59.715 59.392 0.324 RESID 91 (I): CB 37.690 37.690 37.414 0.276 RESID 91 (I): H 8.241 8.241 8.209 0.032 RESID 92 (A): N 130.752 130.752 130.513 0.239 RESID 92 (A): C 175.049 175.049 176.933 -1.884 RESID 92 (A): CA 50.053 50.053 50.900 -0.847 RESID 92 (A): CB 17.025 17.025 18.522 -1.497 RESID 92 (A): H 8.263 8.263 8.388 -0.125 RESID 93 (P): C 178.175 178.175 177.083 1.092 RESID 93 (P): CA 63.531 63.531 64.549 -1.018 RESID 93 (P): CB 30.598 30.598 31.858 -1.260 RESID 94 (G): N 112.274 112.274 103.843 8.431 RESID 94 (G): C 174.269 174.269 173.809 0.460 RESID 94 (G): CA 44.950 44.950 44.890 0.060 RESID 94 (G): H 8.613 8.613 8.110 0.503 RESID 95 (Q): N 120.049 120.049 118.734 1.315 RESID 95 (Q): C 175.195 175.195 175.024 0.171 RESID 95 (Q): CA 54.181 54.181 54.728 -0.547 RESID 95 (Q): CB 28.964 28.964 30.928 -1.964 RESID 95 (Q): H 7.788 7.788 7.854 -0.066 RESID 96 (M): N 121.542 121.542 120.601 0.941 RESID 96 (M): C 176.075 176.075 175.492 0.583 RESID 96 (M): CA 54.302 54.302 53.594 0.708 RESID 96 (M): CB 33.487 33.487 35.042 -1.555 RESID 96 (M): H 8.414 8.414 8.392 0.022 RESID 97 (R): N 123.895 123.895 125.493 -1.598 RESID 97 (R): C 174.886 174.886 175.573 -0.687 RESID 97 (R): CA 54.851 54.851 56.315 -1.464 RESID 97 (R): CB 29.102 29.102 30.691 -1.589 RESID 97 (R): H 8.668 8.668 8.487 0.181 RESID 98 (E): N 123.454 123.454 123.605 -0.151 RESID 98 (E): C 174.698 174.698 175.401 -0.703 RESID 98 (E): CA 53.934 53.934 55.036 -1.102 RESID 98 (E): CB 28.870 28.870 30.008 -1.138 RESID 98 (E): H 8.640 8.640 8.935 -0.295 RESID 99 (P): C 177.310 177.310 176.488 0.822 RESID 99 (P): CA 62.255 62.255 62.242 0.014 RESID 100 (R): N 122.249 122.249 120.830 1.419 RESID 100 (R): C 178.541 178.541 178.520 0.021 RESID 100 (R): CA 52.791 52.791 55.584 -2.792 RESID 100 (R): CB 29.651 29.651 32.162 -2.511 RESID 100 (R): H 9.705 9.705 8.517 1.188 RESID 101 (G): N 117.171 117.171 108.894 8.277 RESID 101 (G): C 176.082 176.082 176.102 -0.020 RESID 101 (G): CA 47.978 47.978 47.382 0.596 RESID 101 (G): H 11.576 11.576 9.195 2.381 RESID 102 (S): N 115.107 115.107 116.100 -0.993 RESID 102 (S): C 176.928 176.928 176.091 0.837 RESID 102 (S): CA 60.505 60.505 61.850 -1.345 RESID 102 (S): CB 61.273 61.273 62.721 -1.448 RESID 102 (S): H 9.200 9.200 8.594 0.606 RESID 103 (D): N 123.327 123.327 122.997 0.330 RESID 103 (D): C 179.792 179.792 178.001 1.791 RESID 103 (D): CA 56.436 56.436 57.121 -0.685 RESID 103 (D): CB 40.660 40.660 40.376 0.284 RESID 103 (D): H 7.313 7.313 7.400 -0.087 RESID 104 (I): N 126.089 126.089 119.044 7.045 RESID 104 (I): C 172.708 172.708 176.527 -3.819 RESID 104 (I): CA 65.268 65.268 64.028 1.240 RESID 104 (I): CB 35.733 35.733 37.452 -1.719 RESID 104 (I): H 7.376 7.376 7.470 -0.094 RESID 105 (A): N 112.574 112.574 118.203 -5.629 RESID 105 (A): C 177.245 177.245 177.290 -0.045 RESID 105 (A): CA 50.158 50.158 51.750 -1.592 RESID 105 (A): CB 17.583 17.583 19.276 -1.693 RESID 105 (A): H 6.905 6.905 7.567 -0.662 RESID 106 (G): N 102.545 102.545 106.274 -3.729 RESID 106 (G): C 173.806 173.806 175.509 -1.703 RESID 106 (G): CA 44.935 44.935 46.151 -1.216 RESID 106 (G): H 6.901 6.901 7.390 -0.489 RESID 107 (T): N 113.545 113.545 116.270 -2.725 RESID 107 (T): C 176.994 176.994 175.693 1.301 RESID 107 (T): CA 63.491 63.491 65.055 -1.564 RESID 107 (T): CB 68.163 68.163 68.998 -0.835 RESID 107 (T): H 8.167 8.167 7.928 0.239 RESID 108 (T): N 106.587 106.587 115.752 -9.165 RESID 108 (T): C 173.286 173.286 173.266 0.020 RESID 108 (T): CA 60.644 60.644 62.145 -1.501 RESID 108 (T): CB 68.841 68.841 69.522 -0.681 RESID 108 (T): H 7.078 7.078 7.613 -0.535 RESID 109 (S): N 112.545 112.545 116.030 -3.485 RESID 109 (S): C 174.072 174.072 173.490 0.582 RESID 109 (S): CA 53.759 53.759 56.308 -2.549 RESID 109 (S): CB 65.925 65.925 65.450 0.475 RESID 109 (S): H 7.063 7.063 7.791 -0.728 RESID 110 (T): N 113.000 113.000 114.342 -1.342 RESID 110 (T): C 175.876 175.876 176.455 -0.579 RESID 110 (T): CA 59.109 59.109 60.219 -1.110 RESID 110 (T): CB 70.769 70.769 70.608 0.161 RESID 110 (T): H 8.787 8.787 8.247 0.540 RESID 111 (L): N 122.955 122.955 119.812 3.143 RESID 111 (L): C 178.190 178.190 178.257 -0.067 RESID 111 (L): CA 57.509 57.509 58.432 -0.923 RESID 111 (L): CB 39.984 39.984 41.068 -1.084 RESID 111 (L): H 8.744 8.744 8.718 0.026 RESID 112 (Q): N 116.038 116.038 118.493 -2.455 RESID 112 (Q): C 179.694 179.694 178.779 0.915 RESID 112 (Q): CA 59.104 59.104 59.044 0.060 RESID 112 (Q): CB 26.831 26.831 27.886 -1.055 RESID 112 (Q): H 8.087 8.087 8.742 -0.655 RESID 113 (E): N 121.141 121.141 119.659 1.482 RESID 113 (E): C 177.739 177.739 179.028 -1.289 RESID 113 (E): CA 58.363 58.363 59.301 -0.938 RESID 113 (E): CB 28.268 28.268 29.051 -0.783 RESID 113 (E): H 7.597 7.597 7.681 -0.084 RESID 114 (Q): N 118.191 118.191 119.394 -1.203 RESID 114 (Q): C 178.242 178.242 178.673 -0.431 RESID 114 (Q): CA 59.584 59.584 59.478 0.106 RESID 114 (Q): CB 26.944 26.944 28.997 -2.053 RESID 114 (Q): H 7.939 7.939 8.201 -0.262 RESID 115 (I): N 118.450 118.450 120.042 -1.592 RESID 115 (I): C 179.560 179.560 178.156 1.404 RESID 115 (I): CA 65.128 65.128 64.965 0.163 RESID 115 (I): CB 37.374 37.374 37.716 -0.342 RESID 115 (I): H 8.568 8.568 8.672 -0.104 RESID 116 (G): N 111.333 111.333 108.231 3.102 RESID 116 (G): C 176.068 176.068 175.585 0.483 RESID 116 (G): CA 46.753 46.753 46.823 -0.070 RESID 116 (G): H 8.096 8.096 8.122 -0.026 RESID 117 (W): N 121.898 121.898 121.516 0.382 RESID 117 (W): C 178.922 178.922 178.241 0.681 RESID 117 (W): CA 61.621 61.621 59.049 2.572 RESID 117 (W): CB 26.857 26.857 29.666 -2.809 RESID 117 (W): H 8.209 8.209 7.762 0.447 RESID 118 (M): N 116.542 116.542 117.641 -1.099 RESID 118 (M): C 177.388 177.388 177.209 0.179 RESID 118 (M): CA 59.236 59.236 58.786 0.450 RESID 118 (M): CB 33.926 33.926 32.959 0.967 RESID 118 (M): H 8.444 8.444 8.315 0.129 RESID 119 (T): N 105.059 105.059 108.029 -2.970 RESID 119 (T): C 173.698 173.698 174.458 -0.760 RESID 119 (T): CA 60.733 60.733 61.599 -0.866 RESID 119 (T): CB 69.513 69.513 69.123 0.391 RESID 119 (T): H 7.846 7.846 7.802 0.044 RESID 120 (H): N 123.771 123.771 122.876 0.895 RESID 120 (H): CA 56.833 56.833 56.603 0.230 RESID 120 (H): CB 28.064 28.064 31.189 -3.125 RESID 120 (H): H 7.164 7.164 7.780 -0.616 RESID 121 (N): N 119.903 119.903 119.700 0.203 RESID 121 (N): C 172.676 172.676 173.486 -0.810 RESID 121 (N): CA 48.856 48.856 50.129 -1.273 RESID 121 (N): CB 39.097 39.097 38.213 0.884 RESID 121 (N): H 7.343 7.343 7.401 -0.058 RESID 123 (P): C 177.534 177.534 176.060 1.474 RESID 123 (P): CA 63.741 63.741 63.295 0.446 RESID 123 (P): CB 31.775 31.775 32.260 -0.485 RESID 124 (I): N 122.849 122.849 121.965 0.884 RESID 124 (I): C 176.283 176.283 174.811 1.472 RESID 124 (I): CA 58.730 58.730 57.183 1.547 RESID 124 (I): CB 37.233 37.233 37.894 -0.661 RESID 124 (I): H 8.169 8.169 8.634 -0.465 RESID 125 (P): C 176.868 176.868 177.114 -0.246 RESID 125 (P): CA 62.385 62.385 62.090 0.295 RESID 125 (P): CB 27.782 27.782 29.949 -2.167 RESID 126 (V): N 116.294 116.294 118.570 -2.276 RESID 126 (V): C 176.590 176.590 177.185 -0.595 RESID 126 (V): CA 65.363 65.363 65.743 -0.380 RESID 126 (V): CB 29.835 29.835 30.466 -0.631 RESID 126 (V): H 8.970 8.970 8.110 0.860 RESID 127 (G): N 106.447 106.447 108.832 -2.385 RESID 127 (G): C 174.703 174.703 175.756 -1.053 RESID 127 (G): CA 46.749 46.749 47.248 -0.499 RESID 127 (G): H 7.652 7.652 8.608 -0.956 RESID 128 (E): N 121.623 121.623 122.118 -0.495 RESID 128 (E): C 179.564 179.564 178.944 0.620 RESID 128 (E): CA 57.803 57.803 59.090 -1.287 RESID 128 (E): CB 28.431 28.431 29.438 -1.007 RESID 128 (E): H 7.487 7.487 7.510 -0.023 RESID 129 (I): N 121.512 121.512 120.319 1.193 RESID 129 (I): C 176.160 176.160 177.283 -1.123 RESID 129 (I): CA 64.812 64.812 64.980 -0.168 RESID 129 (I): CB 37.048 37.048 37.518 -0.470 RESID 129 (I): H 7.989 7.989 8.004 -0.015 RESID 130 (Y): N 117.173 117.173 119.433 -2.260 RESID 130 (Y): C 178.253 178.253 177.103 1.150 RESID 130 (Y): CA 55.781 55.781 59.807 -4.026 RESID 130 (Y): CB 35.821 35.821 37.801 -1.980 RESID 130 (Y): H 7.165 7.165 7.632 -0.467 RESID 131 (K): N 116.783 116.783 119.436 -2.653 RESID 131 (K): C 177.704 177.704 178.664 -0.960 RESID 131 (K): CA 59.987 59.987 59.812 0.175 RESID 131 (K): CB 31.065 31.065 32.256 -1.191 RESID 131 (K): H 7.893 7.893 7.794 0.099 RESID 132 (R): N 118.109 118.109 119.914 -1.805 RESID 132 (R): C 179.163 179.163 178.798 0.365 RESID 132 (R): CA 59.443 59.443 59.237 0.206 RESID 132 (R): CB 28.311 28.311 29.622 -1.311 RESID 132 (R): H 7.444 7.444 7.803 -0.359 RESID 133 (W): N 122.208 122.208 118.623 3.585 RESID 133 (W): C 178.412 178.412 178.881 -0.469 RESID 133 (W): CA 57.982 57.982 58.964 -0.982 RESID 133 (W): CB 28.473 28.473 28.502 -0.029 RESID 133 (W): H 7.848 7.848 7.518 0.330 RESID 134 (I): N 119.377 119.377 120.002 -0.625 RESID 134 (I): C 178.229 178.229 178.275 -0.046 RESID 134 (I): CA 64.967 64.967 65.802 -0.835 RESID 134 (I): CB 36.899 36.899 37.476 -0.577 RESID 134 (I): H 8.366 8.366 7.920 0.446 RESID 135 (I): N 121.583 121.583 120.047 1.536 RESID 135 (I): C 178.458 178.458 177.979 0.479 RESID 135 (I): CA 65.759 65.759 65.655 0.104 RESID 135 (I): CB 36.560 36.560 37.644 -1.084 RESID 135 (I): H 8.721 8.721 8.094 0.627 RESID 136 (L): N 122.910 122.910 119.814 3.096 RESID 136 (L): C 180.667 180.667 179.316 1.351 RESID 136 (L): CA 58.390 58.390 58.027 0.363 RESID 136 (L): CB 40.278 40.278 41.220 -0.942 RESID 136 (L): H 8.195 8.195 8.268 -0.073 RESID 137 (G): N 108.295 108.295 107.390 0.905 RESID 137 (G): C 175.559 175.559 176.175 -0.616 RESID 137 (G): CA 47.061 47.061 47.149 -0.088 RESID 137 (G): H 8.105 8.105 8.029 0.076 RESID 138 (L): N 123.082 123.082 122.817 0.265 RESID 138 (L): C 178.850 178.850 178.809 0.041 RESID 138 (L): CA 57.568 57.568 57.758 -0.190 RESID 138 (L): CB 40.986 40.986 41.339 -0.353 RESID 138 (L): H 9.333 9.333 8.266 1.067 RESID 139 (N): N 117.938 117.938 117.603 0.335 RESID 139 (N): C 177.742 177.742 177.528 0.214 RESID 139 (N): CA 56.583 56.583 56.345 0.238 RESID 139 (N): CB 38.574 38.574 38.279 0.295 RESID 139 (N): H 8.607 8.607 8.347 0.260 RESID 140 (K): N 119.634 119.634 120.511 -0.877 RESID 140 (K): C 178.941 178.941 179.108 -0.167 RESID 140 (K): CA 59.532 59.532 59.414 0.118 RESID 140 (K): CB 31.590 31.590 32.375 -0.785 RESID 140 (K): H 7.489 7.489 7.548 -0.059 RESID 141 (I): N 120.495 120.495 120.130 0.365 RESID 141 (I): C 178.242 178.242 177.917 0.325 RESID 141 (I): CA 64.715 64.715 65.368 -0.653 RESID 141 (I): CB 37.361 37.361 38.081 -0.720 RESID 141 (I): H 7.820 7.820 7.974 -0.154 RESID 142 (V): N 118.963 118.963 119.031 -0.068 RESID 142 (V): C 178.837 178.837 177.902 0.935 RESID 142 (V): CA 65.102 65.102 65.806 -0.704 RESID 142 (V): CB 30.802 30.802 31.293 -0.491 RESID 142 (V): H 8.420 8.420 8.210 0.210 RESID 143 (R): N 118.110 118.110 119.088 -0.978 RESID 143 (R): C 177.905 177.905 178.216 -0.311 RESID 143 (R): CA 58.020 58.020 58.744 -0.724 RESID 143 (R): CB 29.103 29.103 30.636 -1.533 RESID 143 (R): H 7.513 7.513 8.057 -0.544 RESID 144 (M): N 118.063 118.063 115.641 2.422 RESID 144 (M): CA 57.002 57.002 56.874 0.128 RESID 144 (M): CB 31.937 31.937 33.239 -1.302 RESID 144 (M): H 7.708 7.708 7.651 0.057 RESID 150 (I): C 175.950 175.950 176.979 -1.029 RESID 150 (I): CA 54.937 54.937 61.194 -6.257 RESID 151 (L): N 121.739 121.739 124.330 -2.591 RESID 151 (L): C 179.081 179.081 177.305 1.776 RESID 151 (L): CA 57.887 57.887 57.903 -0.016 RESID 151 (L): CB 40.276 40.276 42.512 -2.236 RESID 151 (L): H 8.088 8.088 7.606 0.482 RESID 152 (D): N 116.919 116.919 116.531 0.388 RESID 152 (D): CA 54.733 54.733 53.726 1.007 RESID 152 (D): CB 37.577 37.577 41.200 -3.623 RESID 152 (D): H 8.280 8.280 8.394 -0.114 RESID 154 (R): C 175.767 175.767 175.155 0.612 RESID 154 (R): CA 53.765 53.765 54.162 -0.397 RESID 154 (R): CB 31.828 31.828 33.122 -1.294 RESID 155 (Q): N 127.597 127.597 126.230 1.367 RESID 155 (Q): C 177.138 177.138 175.153 1.985 RESID 155 (Q): CA 55.402 55.402 55.937 -0.535 RESID 155 (Q): CB 26.369 26.369 29.404 -3.035 RESID 155 (Q): H 7.702 7.702 7.774 -0.072 RESID 156 (G): N 116.971 116.971 112.626 4.345 RESID 156 (G): C 173.487 173.487 174.990 -1.503 RESID 156 (G): CA 44.620 44.620 43.053 1.567 RESID 156 (G): H 9.766 9.766 8.484 1.282 RESID 157 (P): C 177.024 177.024 177.029 -0.005 RESID 157 (P): CA 65.236 65.236 64.708 0.528 RESID 158 (K): N 115.398 115.398 114.607 0.791 RESID 158 (K): C 175.647 175.647 175.600 0.047 RESID 158 (K): CA 53.552 53.552 55.192 -1.640 RESID 158 (K): CB 31.288 31.288 33.067 -1.779 RESID 158 (K): H 8.449 8.449 8.003 0.446 RESID 159 (E): N 126.015 126.015 121.575 4.440 RESID 159 (E): C 174.613 174.613 174.817 -0.204 RESID 159 (E): CA 53.094 53.094 53.537 -0.443 RESID 159 (E): CB 30.960 30.960 29.219 1.741 RESID 159 (E): H 6.965 6.965 7.548 -0.583 RESID 160 (P): C 177.549 177.549 177.280 0.269 RESID 160 (P): CA 62.981 62.981 63.189 -0.208 RESID 160 (P): CB 31.569 31.569 32.194 -0.625 RESID 161 (F): N 128.330 128.330 125.001 3.329 RESID 161 (F): C 176.802 176.802 176.925 -0.123 RESID 161 (F): CA 62.509 62.509 62.270 0.238 RESID 161 (F): CB 38.425 38.425 39.759 -1.334 RESID 161 (F): H 9.365 9.365 9.166 0.199 RESID 162 (R): N 115.935 115.935 117.780 -1.845 RESID 162 (R): C 177.306 177.306 177.726 -0.420 RESID 162 (R): CA 59.309 59.309 59.182 0.127 RESID 162 (R): CB 28.973 28.973 29.014 -0.041 RESID 162 (R): H 8.955 8.955 8.506 0.449 RESID 163 (D): N 119.341 119.341 120.877 -1.536 RESID 163 (D): C 178.200 178.200 178.052 0.148 RESID 163 (D): CA 56.673 56.673 56.885 -0.212 RESID 163 (D): CB 39.404 39.404 40.461 -1.057 RESID 163 (D): H 6.915 6.915 7.780 -0.865 RESID 164 (Y): N 124.517 124.517 122.110 2.407 RESID 164 (Y): C 176.010 176.010 176.885 -0.875 RESID 164 (Y): CA 59.022 59.022 61.283 -2.261 RESID 164 (Y): CB 37.334 37.334 38.050 -0.716 RESID 164 (Y): H 7.449 7.449 7.609 -0.160 RESID 165 (V): N 120.308 120.308 118.796 1.512 RESID 165 (V): C 177.809 177.809 177.580 0.229 RESID 165 (V): CA 66.119 66.119 66.746 -0.627 RESID 165 (V): CB 30.516 30.516 31.105 -0.589 RESID 165 (V): H 8.233 8.233 7.914 0.319 RESID 166 (D): N 118.556 118.556 119.062 -0.506 RESID 166 (D): C 178.967 178.967 178.291 0.676 RESID 166 (D): CA 57.397 57.397 57.526 -0.129 RESID 166 (D): CB 40.402 40.402 40.834 -0.432 RESID 166 (D): H 7.477 7.477 7.772 -0.295 RESID 167 (R): N 119.305 119.305 119.635 -0.330 RESID 167 (R): C 179.130 179.130 178.442 0.688 RESID 167 (R): CA 59.632 59.632 58.537 1.095 RESID 167 (R): CB 29.301 29.301 29.696 -0.395 RESID 167 (R): H 7.763 7.763 7.842 -0.079 RESID 168 (F): N 124.615 124.615 121.544 3.071 RESID 168 (F): CA 61.879 61.879 61.480 0.399 RESID 168 (F): H 8.964 8.964 8.518 0.446 RESID 193 (N): C 175.073 175.073 173.968 1.105 RESID 193 (N): CA 52.412 52.412 52.289 0.123 RESID 193 (N): CB 37.527 37.527 39.547 -2.021 RESID 194 (A): N 124.930 124.930 122.887 2.043 RESID 194 (A): C 175.707 175.707 175.847 -0.140 RESID 194 (A): CA 51.299 51.299 52.187 -0.888 RESID 194 (A): CB 17.885 17.885 19.640 -1.755 RESID 194 (A): H 7.170 7.170 7.488 -0.318 RESID 195 (N): N 119.594 119.594 117.396 2.198 RESID 195 (N): C 172.979 172.979 175.260 -2.281 RESID 195 (N): CA 50.967 50.967 51.526 -0.560 RESID 195 (N): CB 34.808 34.808 37.365 -2.557 RESID 195 (N): H 8.983 8.983 8.281 0.702 RESID 196 (P): C 178.957 178.957 177.754 1.203 RESID 196 (P): CA 66.313 66.313 66.110 0.203 RESID 196 (P): CB 31.188 31.188 31.777 -0.589 RESID 197 (D): N 115.874 115.874 116.073 -0.199 RESID 197 (D): C 179.114 179.114 178.195 0.919 RESID 197 (D): CA 56.882 56.882 56.708 0.174 RESID 197 (D): CB 40.320 40.320 40.156 0.164 RESID 197 (D): H 7.625 7.625 8.224 -0.599 RESID 198 (C): N 116.924 116.924 119.821 -2.897 RESID 198 (C): C 176.465 176.465 176.044 0.421 RESID 198 (C): CA 63.169 63.169 61.495 1.674 RESID 198 (C): CB 27.167 27.167 27.981 -0.814 RESID 198 (C): H 8.464 8.464 9.156 -0.692 RESID 199 (K): N 122.133 122.133 121.581 0.552 RESID 199 (K): C 178.115 178.115 178.367 -0.252 RESID 199 (K): CA 60.964 60.964 60.218 0.746 RESID 199 (K): CB 31.361 31.361 32.446 -1.085 RESID 199 (K): H 9.412 9.412 8.559 0.853 RESID 200 (T): N 113.262 113.262 112.098 1.164 RESID 200 (T): C 176.415 176.415 176.654 -0.239 RESID 200 (T): CA 66.219 66.219 65.589 0.630 RESID 200 (T): CB 68.297 68.297 68.600 -0.303 RESID 200 (T): H 7.494 7.494 7.647 -0.153 RESID 201 (I): N 122.732 122.732 121.271 1.461 RESID 201 (I): C 178.415 178.415 177.961 0.454 RESID 201 (I): CA 63.967 63.967 64.047 -0.080 RESID 201 (I): CB 37.242 37.242 37.809 -0.567 RESID 201 (I): H 6.728 6.728 7.084 -0.356 RESID 202 (L): N 119.251 119.251 120.355 -1.104 RESID 202 (L): C 180.658 180.658 178.933 1.725 RESID 202 (L): CA 57.064 57.064 57.704 -0.640 RESID 202 (L): CB 40.987 40.987 41.422 -0.435 RESID 202 (L): H 8.385 8.385 8.468 -0.083 RESID 203 (K): N 119.240 119.240 118.598 0.642 RESID 203 (K): C 178.347 178.347 177.095 1.252 RESID 203 (K): CA 58.297 58.297 57.960 0.337 RESID 203 (K): CB 30.704 30.704 32.537 -1.833 RESID 203 (K): H 8.395 8.395 8.468 -0.073 RESID 204 (A): N 120.584 120.584 121.095 -0.511 RESID 204 (A): C 178.811 178.811 177.588 1.223 RESID 204 (A): CA 52.939 52.939 51.774 1.165 RESID 204 (A): CB 17.462 17.462 19.314 -1.852 RESID 204 (A): H 7.115 7.115 7.423 -0.308 RESID 205 (L): N 118.684 118.684 120.438 -1.754 RESID 205 (L): C 178.468 178.468 177.434 1.034 RESID 205 (L): CA 55.890 55.890 54.343 1.547 RESID 205 (L): CB 41.404 41.404 42.407 -1.002 RESID 205 (L): H 7.352 7.352 7.240 0.112 RESID 206 (G): N 104.984 104.984 107.458 -2.474 RESID 206 (G): C 171.732 171.732 174.927 -3.195 RESID 206 (G): CA 43.912 43.912 44.330 -0.418 RESID 206 (G): H 7.381 7.381 8.432 -1.051 RESID 207 (P): C 178.227 178.227 177.603 0.624 RESID 207 (P): CA 63.017 63.017 63.915 -0.898 RESID 207 (P): CB 30.945 30.945 32.106 -1.161 RESID 208 (G): N 110.320 110.320 107.047 3.273 RESID 208 (G): C 174.622 174.622 173.611 1.011 RESID 208 (G): CA 44.911 44.911 44.477 0.434 RESID 208 (G): H 8.686 8.686 8.294 0.392 RESID 209 (A): N 123.707 123.707 124.492 -0.785 RESID 209 (A): C 177.737 177.737 177.218 0.519 RESID 209 (A): CA 52.003 52.003 52.431 -0.428 RESID 209 (A): CB 18.744 18.744 19.277 -0.533 RESID 209 (A): H 7.150 7.150 7.810 -0.660 RESID 210 (T): N 113.619 113.619 114.604 -0.985 RESID 210 (T): C 175.876 175.876 175.927 -0.051 RESID 210 (T): CA 60.024 60.024 61.330 -1.306 RESID 210 (T): CB 70.901 70.901 70.080 0.821 RESID 210 (T): H 8.527 8.527 7.864 0.663 RESID 211 (L): N 122.955 122.955 123.088 -0.133 RESID 211 (L): C 179.156 179.156 179.045 0.111 RESID 211 (L): CA 57.708 57.708 58.896 -1.188 RESID 211 (L): CB 40.105 40.105 41.658 -1.553 RESID 211 (L): H 8.744 8.744 8.694 0.050 RESID 212 (E): N 117.895 117.895 118.972 -1.077 RESID 212 (E): C 179.562 179.562 178.972 0.590 RESID 212 (E): CA 59.890 59.890 59.864 0.026 RESID 212 (E): CB 28.175 28.175 29.201 -1.026 RESID 212 (E): H 8.475 8.475 8.770 -0.295 RESID 213 (E): N 120.952 120.952 119.405 1.547 RESID 213 (E): C 180.145 180.145 179.105 1.040 RESID 213 (E): CA 58.972 58.972 59.072 -0.100 RESID 213 (E): CB 28.702 28.702 29.158 -0.456 RESID 213 (E): H 7.697 7.697 7.594 0.103 RESID 214 (M): N 120.336 120.336 119.639 0.697 RESID 214 (M): C 177.479 177.479 178.377 -0.898 RESID 214 (M): CA 59.799 59.799 59.879 -0.080 RESID 214 (M): CB 32.189 32.189 32.580 -0.391 RESID 214 (M): H 8.425 8.425 8.405 0.020 RESID 215 (M): N 117.288 117.288 119.280 -1.992 RESID 215 (M): C 179.727 179.727 178.181 1.546 RESID 215 (M): CA 58.940 58.940 58.560 0.380 RESID 215 (M): CB 31.779 31.779 32.107 -0.328 RESID 215 (M): H 8.724 8.724 8.404 0.320 RESID 216 (T): N 117.071 117.071 115.351 1.720 RESID 216 (T): C 176.723 176.723 177.228 -0.505 RESID 216 (T): CA 66.075 66.075 66.591 -0.516 RESID 216 (T): CB 68.086 68.086 68.693 -0.607 RESID 216 (T): H 8.249 8.249 7.994 0.255 RESID 217 (A): N 123.326 123.326 124.516 -1.190 RESID 217 (A): C 179.598 179.598 178.605 0.993 RESID 217 (A): CA 54.428 54.428 54.456 -0.028 RESID 217 (A): CB 18.026 18.026 18.505 -0.479 RESID 217 (A): H 7.888 7.888 8.168 -0.280 RESID 218 (C): N 111.345 111.345 116.197 -4.852 RESID 218 (C): C 175.569 175.569 174.114 1.455 RESID 218 (C): CA 59.945 59.945 57.838 2.107 RESID 218 (C): CB 27.627 27.627 28.322 -0.695 RESID 218 (C): H 7.323 7.323 7.634 -0.311 RESID 219 (Q): N 122.489 122.489 121.789 0.700 RESID 219 (Q): C 176.515 176.515 176.332 0.183 RESID 219 (Q): CA 57.867 57.867 57.067 0.800 RESID 219 (Q): CB 27.685 27.685 28.281 -0.596 RESID 219 (Q): H 7.449 7.449 7.398 0.051 RESID 220 (G): N 109.961 109.961 113.637 -3.676 RESID 220 (G): C 174.537 174.537 174.009 0.528 RESID 220 (G): CA 44.908 44.908 45.324 -0.416 RESID 220 (G): H 8.537 8.537 8.722 -0.185 N HA C CA CB H RESID 3 (V): -0.844 ----- -0.298 -1.952 -2.284 0.001 RESID 4 (Q): 0.341 ----- 1.116 0.019 -1.064 -0.276 RESID 5 (N): 1.563 ----- -0.123 -2.689 -0.957 -0.080 RESID 6 (L): -3.461 ----- 0.797 -0.372 -0.557 -0.582 RESID 7 (Q): -0.346 ----- -0.211 0.180 -0.416 -0.381 RESID 8 (G): 1.395 ----- 0.696 -0.029 ----- 0.194 RESID 9 (Q): 2.945 ----- -0.610 -0.993 -0.806 0.009 RESID 10 (M): -0.762 ----- -0.115 -0.441 -0.519 -0.224 RESID 11 (V): -1.659 ----- 0.599 0.143 -1.830 0.129 RESID 12 (H): -1.440 ----- ----- 0.681 1.194 -0.023 RESID 13 (Q): -0.927 ----- -0.484 -0.628 0.824 -0.241 RESID 14 (A): -2.508 ----- 0.099 -0.606 -1.554 -0.171 RESID 15 (I): -0.924 ----- -1.890 -0.446 -0.622 -0.212 RESID 16 (S): 0.188 ----- -0.063 -1.587 -0.519 -0.083 RESID 17 (P): ----- ----- 0.786 -0.520 -0.714 ----- RESID 18 (R): -0.744 ----- 0.650 -0.547 -0.431 -0.679 RESID 19 (T): 1.354 ----- -0.640 -1.226 -0.657 0.251 RESID 20 (L): -1.638 ----- 0.131 -0.807 -1.545 -0.557 RESID 21 (N): -1.197 ----- -0.319 -0.295 -0.183 0.137 RESID 22 (A): -1.208 ----- ----- -0.689 -0.772 -0.335 RESID 23 (W): ----- ----- -2.288 -2.202 ----- ----- RESID 24 (V): 0.071 ----- 0.165 -0.010 -0.815 0.031 RESID 25 (K): -2.664 ----- -0.198 -0.564 -1.117 0.164 RESID 26 (V): ----- ----- -0.685 -1.214 ----- ----- RESID 27 (V): 1.183 ----- 1.260 -0.728 ----- -0.095 RESID 28 (E): 2.225 ----- -0.813 -0.256 -0.302 0.595 RESID 29 (E): -2.434 ----- -0.278 -0.142 -0.354 -0.056 RESID 30 (K): -4.118 ----- 0.966 0.945 1.550 0.009 RESID 31 (A): 0.202 ----- -2.726 -1.904 -2.085 0.452 RESID 32 (F): -3.983 ----- 0.090 1.650 -1.533 -1.099 RESID 33 (S): -4.228 ----- -0.889 -0.737 -0.611 -0.463 RESID 34 (P): ----- ----- 0.158 0.282 -1.019 ----- RESID 35 (E): -1.577 ----- -1.145 -0.631 -0.331 -0.270 RESID 36 (V): -1.482 ----- -1.016 -1.449 -1.064 0.336 RESID 37 (I): -0.857 ----- 0.414 0.181 -1.471 -0.086 RESID 38 (P): ----- ----- 1.132 -1.239 -1.996 ----- RESID 39 (M): -0.513 ----- -1.003 -2.033 -1.578 -0.463 RESID 40 (F): 0.035 ----- 1.748 -0.216 -1.318 -0.152 RESID 41 (S): -1.615 ----- -0.772 0.898 ----- 0.218 RESID 42 (A): -2.694 ----- 0.272 -0.475 -1.142 0.130 RESID 43 (L): ----- ----- -1.423 -1.204 ----- ----- RESID 44 (S): -2.268 ----- 0.345 0.006 0.212 -0.437 RESID 45 (E): 1.617 ----- 0.501 0.143 -0.902 -0.162 RESID 46 (G): 3.459 ----- 0.522 0.113 ----- 0.735 RESID 47 (A): -4.477 ----- 1.176 0.674 -0.107 -0.058 RESID 48 (T): -6.417 ----- -0.049 -0.776 0.249 0.713 RESID 49 (P): ----- ----- -1.559 0.414 -1.925 ----- RESID 50 (Q): -1.182 ----- 1.137 0.657 0.177 -0.229 RESID 51 (D): -0.048 ----- -0.860 -0.107 0.140 0.172 RESID 52 (L): 0.173 ----- -0.153 -0.391 -2.415 -0.339 RESID 53 (N): 0.949 ----- 0.246 -0.064 -1.345 0.214 RESID 54 (T): 1.689 ----- 0.423 0.050 -1.058 0.310 RESID 55 (M): 0.246 ----- 0.118 1.982 0.205 -0.095 RESID 56 (L): 1.426 ----- -0.572 0.238 -1.178 0.525 RESID 57 (N): -1.816 ----- -0.921 -1.677 -1.180 -0.236 RESID 58 (T): -3.079 ----- -0.781 -1.340 -0.254 -0.317 RESID 59 (V): 4.445 ----- -0.169 2.996 -0.437 -0.259 RESID 60 (G): 2.201 ----- -0.757 -2.297 ----- 0.711 RESID 61 (G): 0.572 ----- -1.464 -1.159 ----- -0.159 RESID 62 (H): -2.927 ----- ----- -0.520 0.262 0.494 RESID 63 (Q): -4.400 ----- 0.918 1.015 -1.086 0.414 RESID 64 (A): 0.394 ----- 1.556 -0.116 -0.945 0.077 RESID 65 (A): 0.358 ----- -0.064 -0.733 -1.187 -0.328 RESID 66 (M): -2.908 ----- 1.245 -1.795 -2.441 -0.218 RESID 67 (Q): 0.563 ----- 0.194 -0.088 -0.941 -0.088 RESID 68 (M): 0.637 ----- 0.710 1.114 -0.136 -0.121 RESID 69 (L): 3.049 ----- -0.470 0.440 -0.524 -0.204 RESID 70 (K): -0.743 ----- 0.285 -0.736 -1.504 -0.041 RESID 71 (E): 1.053 ----- 0.105 -0.368 -1.151 0.193 RESID 72 (T): 0.873 ----- -0.720 0.091 -0.419 0.072 RESID 73 (I): -0.010 ----- -0.906 -0.226 -0.799 -0.448 RESID 74 (N): -1.107 ----- 0.758 -0.482 -0.816 -0.450 RESID 75 (E): 1.390 ----- 0.650 -0.632 -1.281 -0.011 RESID 76 (E): 1.513 ----- 0.919 -0.376 -1.987 -0.028 RESID 77 (A): 2.849 ----- -0.211 -0.584 -1.426 0.365 RESID 78 (A): -1.034 ----- 1.572 -0.511 -1.605 -0.249 RESID 79 (E): 2.312 ----- 0.113 -1.623 -1.387 0.036 RESID 80 (W): -0.408 ----- 1.805 0.939 -0.976 -0.315 RESID 81 (D): 1.969 ----- -0.032 -0.115 -0.887 0.004 RESID 82 (R): 1.481 ----- -0.019 0.520 -0.520 0.394 RESID 83 (L): -0.260 ----- -0.895 -1.500 -1.041 -0.328 RESID 84 (H): 2.309 ----- ----- -0.284 -2.486 -0.289 RESID 85 (P): ----- ----- 0.163 0.306 -1.305 ----- RESID 86 (V): -0.012 ----- 0.874 -1.428 -0.210 -0.171 RESID 87 (H): 2.263 ----- ----- 0.421 -1.008 0.423 RESID 88 (A): -1.322 ----- -0.313 -0.679 -0.899 0.041 RESID 89 (G): 0.182 ----- -1.981 0.017 ----- -0.273 RESID 90 (P): ----- ----- 0.564 0.064 -1.159 ----- RESID 91 (I): 0.577 ----- -0.572 0.324 0.276 0.032 RESID 92 (A): 0.239 ----- -1.884 -0.847 -1.497 -0.125 RESID 93 (P): ----- ----- 1.092 -1.018 -1.260 ----- RESID 94 (G): 8.431 ----- 0.460 0.060 ----- 0.503 RESID 95 (Q): 1.315 ----- 0.171 -0.547 -1.964 -0.066 RESID 96 (M): 0.941 ----- 0.583 0.708 -1.555 0.022 RESID 97 (R): -1.598 ----- -0.687 -1.464 -1.589 0.181 RESID 98 (E): -0.151 ----- -0.703 -1.102 -1.138 -0.295 RESID 99 (P): ----- ----- 0.822 0.014 ----- ----- RESID 100 (R): 1.419 ----- 0.021 -2.792 -2.511 1.188 RESID 101 (G): 8.277 ----- -0.020 0.596 ----- 2.381 RESID 102 (S): -0.993 ----- 0.837 -1.345 -1.448 0.606 RESID 103 (D): 0.330 ----- 1.791 -0.685 0.284 -0.087 RESID 104 (I): 7.045 ----- -3.819 1.240 -1.719 -0.094 RESID 105 (A): -5.629 ----- -0.045 -1.592 -1.693 -0.662 RESID 106 (G): -3.729 ----- -1.703 -1.216 ----- -0.489 RESID 107 (T): -2.725 ----- 1.301 -1.564 -0.835 0.239 RESID 108 (T): -9.165 ----- 0.020 -1.501 -0.681 -0.535 RESID 109 (S): -3.485 ----- 0.582 -2.549 0.475 -0.728 RESID 110 (T): -1.342 ----- -0.579 -1.110 0.161 0.540 RESID 111 (L): 3.143 ----- -0.067 -0.923 -1.084 0.026 RESID 112 (Q): -2.455 ----- 0.915 0.060 -1.055 -0.655 RESID 113 (E): 1.482 ----- -1.289 -0.938 -0.783 -0.084 RESID 114 (Q): -1.203 ----- -0.431 0.106 -2.053 -0.262 RESID 115 (I): -1.592 ----- 1.404 0.163 -0.342 -0.104 RESID 116 (G): 3.102 ----- 0.483 -0.070 ----- -0.026 RESID 117 (W): 0.382 ----- 0.681 2.572 -2.809 0.447 RESID 118 (M): -1.099 ----- 0.179 0.450 0.967 0.129 RESID 119 (T): -2.970 ----- -0.760 -0.866 0.391 0.044 RESID 120 (H): 0.895 ----- ----- 0.230 -3.125 -0.616 RESID 121 (N): 0.203 ----- -0.810 -1.273 0.884 -0.058 RESID 123 (P): ----- ----- 1.474 0.446 -0.485 ----- RESID 124 (I): 0.884 ----- 1.472 1.547 -0.661 -0.465 RESID 125 (P): ----- ----- -0.246 0.295 -2.167 ----- RESID 126 (V): -2.276 ----- -0.595 -0.380 -0.631 0.860 RESID 127 (G): -2.385 ----- -1.053 -0.499 ----- -0.956 RESID 128 (E): -0.495 ----- 0.620 -1.287 -1.007 -0.023 RESID 129 (I): 1.193 ----- -1.123 -0.168 -0.470 -0.015 RESID 130 (Y): -2.260 ----- 1.150 -4.026 -1.980 -0.467 RESID 131 (K): -2.653 ----- -0.960 0.175 -1.191 0.099 RESID 132 (R): -1.805 ----- 0.365 0.206 -1.311 -0.359 RESID 133 (W): 3.585 ----- -0.469 -0.982 -0.029 0.330 RESID 134 (I): -0.625 ----- -0.046 -0.835 -0.577 0.446 RESID 135 (I): 1.536 ----- 0.479 0.104 -1.084 0.627 RESID 136 (L): 3.096 ----- 1.351 0.363 -0.942 -0.073 RESID 137 (G): 0.905 ----- -0.616 -0.088 ----- 0.076 RESID 138 (L): 0.265 ----- 0.041 -0.190 -0.353 1.067 RESID 139 (N): 0.335 ----- 0.214 0.238 0.295 0.260 RESID 140 (K): -0.877 ----- -0.167 0.118 -0.785 -0.059 RESID 141 (I): 0.365 ----- 0.325 -0.653 -0.720 -0.154 RESID 142 (V): -0.068 ----- 0.935 -0.704 -0.491 0.210 RESID 143 (R): -0.978 ----- -0.311 -0.724 -1.533 -0.544 RESID 144 (M): 2.422 ----- ----- 0.128 -1.302 0.057 RESID 150 (I): ----- ----- -1.029 -6.257 ----- ----- RESID 151 (L): -2.591 ----- 1.776 -0.016 -2.236 0.482 RESID 152 (D): 0.388 ----- ----- 1.007 -3.623 -0.114 RESID 154 (R): ----- ----- 0.612 -0.397 -1.294 ----- RESID 155 (Q): 1.367 ----- 1.985 -0.535 -3.035 -0.072 RESID 156 (G): 4.345 ----- -1.503 1.567 ----- 1.282 RESID 157 (P): ----- ----- -0.005 0.528 ----- ----- RESID 158 (K): 0.791 ----- 0.047 -1.640 -1.779 0.446 RESID 159 (E): 4.440 ----- -0.204 -0.443 1.741 -0.583 RESID 160 (P): ----- ----- 0.269 -0.208 -0.625 ----- RESID 161 (F): 3.329 ----- -0.123 0.238 -1.334 0.199 RESID 162 (R): -1.845 ----- -0.420 0.127 -0.041 0.449 RESID 163 (D): -1.536 ----- 0.148 -0.212 -1.057 -0.865 RESID 164 (Y): 2.407 ----- -0.875 -2.261 -0.716 -0.160 RESID 165 (V): 1.512 ----- 0.229 -0.627 -0.589 0.319 RESID 166 (D): -0.506 ----- 0.676 -0.129 -0.432 -0.295 RESID 167 (R): -0.330 ----- 0.688 1.095 -0.395 -0.079 RESID 168 (F): 3.071 ----- ----- 0.399 ----- 0.446 RESID 193 (N): ----- ----- 1.105 0.123 -2.021 ----- RESID 194 (A): 2.043 ----- -0.140 -0.888 -1.755 -0.318 RESID 195 (N): 2.198 ----- -2.281 -0.560 -2.557 0.702 RESID 196 (P): ----- ----- 1.203 0.203 -0.589 ----- RESID 197 (D): -0.199 ----- 0.919 0.174 0.164 -0.599 RESID 198 (C): -2.897 ----- 0.421 1.674 -0.814 -0.692 RESID 199 (K): 0.552 ----- -0.252 0.746 -1.085 0.853 RESID 200 (T): 1.164 ----- -0.239 0.630 -0.303 -0.153 RESID 201 (I): 1.461 ----- 0.454 -0.080 -0.567 -0.356 RESID 202 (L): -1.104 ----- 1.725 -0.640 -0.435 -0.083 RESID 203 (K): 0.642 ----- 1.252 0.337 -1.833 -0.073 RESID 204 (A): -0.511 ----- 1.223 1.165 -1.852 -0.308 RESID 205 (L): -1.754 ----- 1.034 1.547 -1.002 0.112 RESID 206 (G): -2.474 ----- -3.195 -0.418 ----- -1.051 RESID 207 (P): ----- ----- 0.624 -0.898 -1.161 ----- RESID 208 (G): 3.273 ----- 1.011 0.434 ----- 0.392 RESID 209 (A): -0.785 ----- 0.519 -0.428 -0.533 -0.660 RESID 210 (T): -0.985 ----- -0.051 -1.306 0.821 0.663 RESID 211 (L): -0.133 ----- 0.111 -1.188 -1.553 0.050 RESID 212 (E): -1.077 ----- 0.590 0.026 -1.026 -0.295 RESID 213 (E): 1.547 ----- 1.040 -0.100 -0.456 0.103 RESID 214 (M): 0.697 ----- -0.898 -0.080 -0.391 0.020 RESID 215 (M): -1.992 ----- 1.546 0.380 -0.328 0.320 RESID 216 (T): 1.720 ----- -0.505 -0.516 -0.607 0.255 RESID 217 (A): -1.190 ----- 0.993 -0.028 -0.479 -0.280 RESID 218 (C): -4.852 ----- 1.455 2.107 -0.695 -0.311 RESID 219 (Q): 0.700 ----- 0.183 0.800 -0.596 0.051 RESID 220 (G): -3.676 ----- 0.528 -0.416 ----- -0.185 DATA CS_STAT_INFO N RMS: 2.442 ppm Count: 168 Average Difference: 0.089 +/- 2.447 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.972 ppm Count: 179 Average Difference: -0.061 +/- 0.973 ppm DATA CS_STAT_INFO CA RMS: 1.110 ppm Count: 188 Average Difference: 0.323 +/- 1.065 ppm DATA CS_STAT_INFO CB RMS: 1.289 ppm Count: 164 Average Difference: 0.930 +/- 0.895 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 168 Average Difference: 0.006 +/- 0.451 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 118.267 3.530 RESID 2 (I): C 175.076 175.076 174.371 0.705 RESID 2 (I): CA 60.065 60.065 58.575 1.490 RESID 2 (I): CB 36.922 36.922 39.854 -2.932 RESID 2 (I): H 8.833 8.833 8.087 0.746 RESID 3 (V): N 123.386 123.386 124.082 -0.696 RESID 3 (V): C 173.600 173.600 173.999 -0.399 RESID 3 (V): CA 58.889 58.889 60.272 -1.383 RESID 3 (V): CB 34.329 34.329 36.316 -1.987 RESID 3 (V): H 8.866 8.866 8.970 -0.104 RESID 4 (Q): N 122.509 122.509 122.071 0.438 RESID 4 (Q): C 176.878 176.878 176.150 0.728 RESID 4 (Q): CA 54.598 54.598 54.487 0.111 RESID 4 (Q): CB 29.830 29.830 30.498 -0.668 RESID 4 (Q): H 8.295 8.295 8.490 -0.195 RESID 5 (N): N 124.919 124.919 123.112 1.807 RESID 5 (N): C 177.265 177.265 177.306 -0.041 RESID 5 (N): CA 50.735 50.735 53.455 -2.720 RESID 5 (N): CB 38.044 38.044 38.942 -0.898 RESID 5 (N): H 8.826 8.826 8.921 -0.095 RESID 6 (L): N 119.054 119.054 122.994 -3.940 RESID 6 (L): C 178.117 178.117 177.066 1.051 RESID 6 (L): CA 57.091 57.091 57.446 -0.355 RESID 6 (L): CB 40.486 40.486 41.513 -1.027 RESID 6 (L): H 8.122 8.122 8.667 -0.545 RESID 7 (Q): N 116.418 116.418 116.999 -0.581 RESID 7 (Q): C 176.219 176.219 176.199 0.020 RESID 7 (Q): CA 55.744 55.744 55.636 0.108 RESID 7 (Q): CB 27.704 27.704 28.342 -0.638 RESID 7 (Q): H 7.508 7.508 7.923 -0.415 RESID 8 (G): N 108.195 108.195 106.102 2.093 RESID 8 (G): C 174.173 174.173 173.625 0.548 RESID 8 (G): CA 44.989 44.989 44.938 0.051 RESID 8 (G): H 8.030 8.030 7.697 0.333 RESID 9 (Q): N 120.479 120.479 119.588 0.891 RESID 9 (Q): C 175.131 175.131 175.362 -0.231 RESID 9 (Q): CA 53.889 53.889 55.296 -1.407 RESID 9 (Q): CB 28.735 28.735 29.611 -0.876 RESID 9 (Q): H 7.856 7.856 8.014 -0.158 RESID 10 (M): N 121.290 121.290 124.253 -2.963 RESID 10 (M): C 175.928 175.928 175.682 0.246 RESID 10 (M): CA 53.759 53.759 55.343 -1.584 RESID 10 (M): CB 30.347 30.347 31.650 -1.303 RESID 10 (M): H 8.403 8.403 8.529 -0.126 RESID 11 (V): N 120.364 120.364 121.435 -1.071 RESID 11 (V): C 174.208 174.208 173.754 0.454 RESID 11 (V): CA 59.235 59.235 58.527 0.708 RESID 11 (V): CB 34.606 34.606 36.600 -1.994 RESID 11 (V): H 9.036 9.036 8.752 0.284 RESID 12 (H): N 121.877 121.877 123.506 -1.629 RESID 12 (H): CA 56.827 56.827 56.429 0.398 RESID 12 (H): CB 31.713 31.713 30.680 1.034 RESID 12 (H): H 8.642 8.642 8.695 -0.053 RESID 13 (Q): N 126.102 126.102 126.738 -0.636 RESID 13 (Q): C 173.703 173.703 174.363 -0.660 RESID 13 (Q): CA 53.626 53.626 54.346 -0.720 RESID 13 (Q): CB 31.524 31.524 30.863 0.661 RESID 13 (Q): H 7.905 7.905 7.970 -0.065 RESID 14 (A): N 125.798 125.798 126.273 -0.475 RESID 14 (A): C 178.115 178.115 177.864 0.251 RESID 14 (A): CA 51.739 51.739 52.263 -0.524 RESID 14 (A): CB 18.009 18.009 19.607 -1.598 RESID 14 (A): H 8.248 8.248 8.403 -0.155 RESID 15 (I): N 121.853 121.853 122.438 -0.585 RESID 15 (I): C 174.670 174.670 176.803 -2.133 RESID 15 (I): CA 61.604 61.604 61.093 0.511 RESID 15 (I): CB 37.613 37.613 37.357 0.256 RESID 15 (I): H 8.207 8.207 8.520 -0.313 RESID 16 (S): N 123.681 123.681 123.449 0.232 RESID 16 (S): C 174.298 174.298 174.191 0.107 RESID 16 (S): CA 55.823 55.823 57.381 -1.558 RESID 16 (S): CB 63.057 63.057 63.658 -0.601 RESID 16 (S): H 8.391 8.391 8.439 -0.048 RESID 17 (P): C 178.827 178.827 178.323 0.504 RESID 17 (P): CA 65.038 65.038 65.442 -0.404 RESID 17 (P): CB 31.142 31.142 31.869 -0.727 RESID 18 (R): N 116.467 116.467 117.249 -0.782 RESID 18 (R): C 179.351 179.351 178.620 0.731 RESID 18 (R): CA 58.853 58.853 59.853 -1.000 RESID 18 (R): CB 28.926 28.926 29.883 -0.957 RESID 18 (R): H 7.914 7.914 8.641 -0.727 RESID 19 (T): N 119.838 119.838 118.510 1.328 RESID 19 (T): C 175.796 175.796 176.465 -0.669 RESID 19 (T): CA 65.919 65.919 66.560 -0.641 RESID 19 (T): CB 67.762 67.762 68.625 -0.863 RESID 19 (T): H 7.620 7.620 7.339 0.281 RESID 20 (L): N 121.383 121.383 122.838 -1.455 RESID 20 (L): C 178.591 178.591 178.408 0.183 RESID 20 (L): CA 57.802 57.802 58.280 -0.478 RESID 20 (L): CB 40.426 40.426 41.872 -1.446 RESID 20 (L): H 7.963 7.963 8.488 -0.525 RESID 21 (N): N 116.284 116.284 117.633 -1.349 RESID 21 (N): C 177.526 177.526 177.650 -0.124 RESID 21 (N): CA 55.679 55.679 55.930 -0.251 RESID 21 (N): CB 37.657 37.657 38.150 -0.493 RESID 21 (N): H 8.518 8.518 8.345 0.173 RESID 22 (A): N 122.464 122.464 123.405 -0.941 RESID 22 (A): CA 54.486 54.486 55.191 -0.705 RESID 22 (A): CB 17.409 17.409 18.140 -0.731 RESID 22 (A): H 7.686 7.686 7.948 -0.262 RESID 23 (W): C 175.906 175.906 178.085 -2.179 RESID 23 (W): CA 58.118 58.118 59.992 -1.873 RESID 24 (V): N 118.364 118.364 119.468 -1.104 RESID 24 (V): C 178.306 178.306 177.467 0.839 RESID 24 (V): CA 66.121 66.121 65.780 0.341 RESID 24 (V): CB 30.675 30.675 31.797 -1.122 RESID 24 (V): H 8.211 8.211 8.201 0.010 RESID 25 (K): N 118.058 118.058 120.510 -2.452 RESID 25 (K): C 178.704 178.704 178.504 0.200 RESID 25 (K): CA 58.386 58.386 58.306 0.080 RESID 25 (K): CB 30.792 30.792 31.759 -0.967 RESID 25 (K): H 7.664 7.664 7.536 0.128 RESID 26 (V): C 177.469 177.469 177.932 -0.463 RESID 26 (V): CA 65.601 65.601 66.837 -1.236 RESID 27 (V): N 120.450 120.450 119.078 1.372 RESID 27 (V): C 179.017 179.017 177.747 1.270 RESID 27 (V): CA 65.332 65.332 66.243 -0.911 RESID 27 (V): H 7.267 7.267 7.343 -0.076 RESID 28 (E): N 120.013 120.013 118.943 1.070 RESID 28 (E): C 178.548 178.548 179.306 -0.758 RESID 28 (E): CA 58.829 58.829 59.423 -0.594 RESID 28 (E): CB 28.996 28.996 29.574 -0.578 RESID 28 (E): H 8.152 8.152 7.539 0.613 RESID 29 (E): N 116.341 116.341 117.262 -0.921 RESID 29 (E): C 178.425 178.425 178.413 0.012 RESID 29 (E): CA 58.074 58.074 57.605 0.469 RESID 29 (E): CB 29.963 29.963 30.151 -0.188 RESID 29 (E): H 8.016 8.016 8.126 -0.110 RESID 30 (K): N 115.917 115.917 119.587 -3.670 RESID 30 (K): C 176.723 176.723 175.866 0.857 RESID 30 (K): CA 54.979 54.979 53.949 1.030 RESID 30 (K): CB 31.428 31.428 30.384 1.044 RESID 30 (K): H 8.305 8.305 8.205 0.100 RESID 31 (A): N 123.568 123.568 123.687 -0.119 RESID 31 (A): C 174.002 174.002 176.888 -2.886 RESID 31 (A): CA 52.659 52.659 54.440 -1.781 RESID 31 (A): CB 16.561 16.561 18.375 -1.813 RESID 31 (A): H 7.776 7.776 7.366 0.410 RESID 32 (F): N 113.734 113.734 116.259 -2.525 RESID 32 (F): C 174.655 174.655 174.618 0.037 RESID 32 (F): CA 57.609 57.609 56.200 1.409 RESID 32 (F): CB 36.684 36.684 38.258 -1.574 RESID 32 (F): H 7.165 7.165 8.170 -1.005 RESID 33 (S): N 114.771 114.771 118.021 -3.250 RESID 33 (S): C 173.330 173.330 174.619 -1.289 RESID 33 (S): CA 56.575 56.575 55.741 0.834 RESID 33 (S): CB 62.710 62.710 64.011 -1.301 RESID 33 (S): H 7.103 7.103 7.503 -0.400 RESID 34 (P): C 178.587 178.587 178.024 0.563 RESID 34 (P): CA 65.758 65.758 65.173 0.585 RESID 34 (P): CB 30.853 30.853 31.693 -0.840 RESID 35 (E): N 116.146 116.146 117.708 -1.562 RESID 35 (E): C 177.344 177.344 178.658 -1.314 RESID 35 (E): CA 58.325 58.325 58.703 -0.378 RESID 35 (E): CB 28.896 28.896 28.938 -0.042 RESID 35 (E): H 8.524 8.524 7.817 0.707 RESID 36 (V): N 117.234 117.234 119.899 -2.665 RESID 36 (V): C 176.812 176.812 177.722 -0.910 RESID 36 (V): CA 64.662 64.662 66.095 -1.433 RESID 36 (V): CB 30.815 30.815 31.676 -0.861 RESID 36 (V): H 8.182 8.182 7.944 0.238 RESID 37 (I): N 119.576 119.576 120.430 -0.854 RESID 37 (I): C 175.364 175.364 174.955 0.409 RESID 37 (I): CA 67.294 67.294 67.100 0.193 RESID 37 (I): CB 34.073 34.073 35.538 -1.465 RESID 37 (I): H 7.438 7.438 7.512 -0.074 RESID 38 (P): C 180.208 180.208 178.913 1.295 RESID 38 (P): CA 64.949 64.949 66.016 -1.067 RESID 38 (P): CB 29.647 29.647 31.377 -1.730 RESID 39 (M): N 116.366 116.366 116.948 -0.582 RESID 39 (M): C 177.328 177.328 178.518 -1.190 RESID 39 (M): CA 57.774 57.774 57.630 0.143 RESID 39 (M): CB 31.107 31.107 31.796 -0.689 RESID 39 (M): H 7.018 7.018 7.566 -0.548 RESID 40 (F): N 120.980 120.980 121.169 -0.189 RESID 40 (F): C 178.739 178.739 177.603 1.136 RESID 40 (F): CA 61.458 61.458 61.429 0.029 RESID 40 (F): CB 37.615 37.615 38.763 -1.148 RESID 40 (F): H 8.748 8.748 9.016 -0.268 RESID 41 (S): N 114.837 114.837 114.926 -0.089 RESID 41 (S): C 175.784 175.784 176.281 -0.497 RESID 41 (S): CA 61.979 61.979 61.408 0.570 RESID 41 (S): H 8.327 8.327 8.069 0.258 RESID 42 (A): N 122.409 122.409 123.816 -1.407 RESID 42 (A): C 180.423 180.423 180.374 0.049 RESID 42 (A): CA 54.191 54.191 54.679 -0.488 RESID 42 (A): CB 17.418 17.418 18.669 -1.250 RESID 42 (A): H 7.703 7.703 7.503 0.200 RESID 43 (L): C 176.663 176.663 178.209 -1.546 RESID 43 (L): CA 55.701 55.701 56.851 -1.150 RESID 44 (S): N 109.630 109.630 112.141 -2.511 RESID 44 (S): C 174.789 174.789 173.363 1.426 RESID 44 (S): CA 57.060 57.060 57.270 -0.210 RESID 44 (S): CB 62.801 62.801 62.269 0.532 RESID 44 (S): H 7.083 7.083 7.509 -0.426 RESID 45 (E): N 125.573 125.573 122.641 2.932 RESID 45 (E): C 178.209 178.209 177.779 0.430 RESID 45 (E): CA 57.828 57.828 57.702 0.126 RESID 45 (E): CB 28.286 28.286 29.600 -1.314 RESID 45 (E): H 7.005 7.005 7.153 -0.148 RESID 46 (G): N 115.883 115.883 112.256 3.627 RESID 46 (G): C 174.335 174.335 173.725 0.610 RESID 46 (G): CA 45.438 45.438 45.250 0.188 RESID 46 (G): H 9.218 9.218 8.559 0.659 RESID 47 (A): N 120.289 120.289 124.789 -4.500 RESID 47 (A): C 178.457 178.457 177.207 1.250 RESID 47 (A): CA 52.699 52.699 52.039 0.659 RESID 47 (A): CB 19.300 19.300 19.451 -0.151 RESID 47 (A): H 7.425 7.425 7.483 -0.058 RESID 48 (T): N 109.456 109.456 116.004 -6.548 RESID 48 (T): C 174.625 174.625 174.745 -0.120 RESID 48 (T): CA 59.497 59.497 60.225 -0.728 RESID 48 (T): CB 68.913 68.913 68.511 0.402 RESID 48 (T): H 8.714 8.714 8.043 0.671 RESID 49 (P): C 176.943 176.943 178.465 -1.522 RESID 49 (P): CA 66.751 66.751 66.323 0.428 RESID 49 (P): CB 29.736 29.736 31.676 -1.940 RESID 50 (Q): N 116.430 116.430 117.394 -0.964 RESID 50 (Q): C 178.919 178.919 177.825 1.094 RESID 50 (Q): CA 59.693 59.693 59.013 0.680 RESID 50 (Q): CB 28.084 28.084 27.966 0.118 RESID 50 (Q): H 8.343 8.343 8.415 -0.072 RESID 51 (D): N 120.777 120.777 120.621 0.156 RESID 51 (D): C 178.224 178.224 179.082 -0.858 RESID 51 (D): CA 57.243 57.243 57.367 -0.124 RESID 51 (D): CB 40.659 40.659 40.532 0.127 RESID 51 (D): H 7.911 7.911 7.711 0.200 RESID 52 (L): N 120.348 120.348 119.037 1.311 RESID 52 (L): C 178.982 178.982 178.804 0.178 RESID 52 (L): CA 57.719 57.719 58.221 -0.502 RESID 52 (L): CB 39.370 39.370 41.808 -2.438 RESID 52 (L): H 8.047 8.047 8.362 -0.315 RESID 53 (N): N 118.184 118.184 117.345 0.839 RESID 53 (N): C 178.149 178.149 177.483 0.666 RESID 53 (N): CA 56.040 56.040 55.864 0.176 RESID 53 (N): CB 36.716 36.716 37.338 -0.622 RESID 53 (N): H 8.598 8.598 8.454 0.144 RESID 54 (T): N 120.221 120.221 118.419 1.802 RESID 54 (T): C 177.093 177.093 176.796 0.297 RESID 54 (T): CA 66.747 66.747 66.820 -0.073 RESID 54 (T): CB 67.605 67.605 68.632 -1.027 RESID 54 (T): H 8.376 8.376 8.007 0.369 RESID 55 (M): N 120.351 120.351 119.503 0.848 RESID 55 (M): C 179.471 179.471 178.655 0.816 RESID 55 (M): CA 59.922 59.922 57.200 2.722 RESID 55 (M): CB 32.091 32.091 31.520 0.571 RESID 55 (M): H 7.899 7.899 7.999 -0.100 RESID 56 (L): N 121.056 121.056 120.251 0.805 RESID 56 (L): C 178.977 178.977 179.579 -0.602 RESID 56 (L): CA 57.792 57.792 57.782 0.010 RESID 56 (L): CB 40.223 40.223 41.301 -1.078 RESID 56 (L): H 8.531 8.531 8.055 0.476 RESID 57 (N): N 116.462 116.462 118.231 -1.769 RESID 57 (N): C 177.102 177.102 178.117 -1.015 RESID 57 (N): CA 54.773 54.773 56.426 -1.653 RESID 57 (N): CB 37.592 37.592 38.603 -1.011 RESID 57 (N): H 8.376 8.376 8.604 -0.228 RESID 58 (T): N 111.759 111.759 115.907 -4.148 RESID 58 (T): C 174.958 174.958 175.525 -0.567 RESID 58 (T): CA 63.640 63.640 65.421 -1.781 RESID 58 (T): CB 69.069 69.069 69.421 -0.352 RESID 58 (T): H 7.485 7.485 7.777 -0.292 RESID 59 (V): N 120.111 120.111 116.117 3.994 RESID 59 (V): C 175.994 175.994 176.120 -0.126 RESID 59 (V): CA 62.564 62.564 59.733 2.832 RESID 59 (V): CB 30.523 30.523 30.759 -0.236 RESID 59 (V): H 7.304 7.304 7.542 -0.238 RESID 60 (G): N 113.268 113.268 111.076 2.192 RESID 60 (G): C 174.472 174.472 175.222 -0.750 RESID 60 (G): CA 44.892 44.892 47.160 -2.268 RESID 60 (G): H 8.192 8.192 7.457 0.735 RESID 61 (G): N 108.982 108.982 107.902 1.080 RESID 61 (G): C 173.931 173.931 175.318 -1.387 RESID 61 (G): CA 44.891 44.891 45.846 -0.955 RESID 61 (G): H 8.208 8.208 8.249 -0.041 RESID 62 (H): N 119.366 119.366 122.019 -2.653 RESID 62 (H): CA 55.375 55.375 55.761 -0.386 RESID 62 (H): CB 28.338 28.338 27.761 0.577 RESID 62 (H): H 8.250 8.250 7.642 0.608 RESID 63 (Q): N 120.109 120.109 124.494 -4.385 RESID 63 (Q): C 178.616 178.616 177.656 0.960 RESID 63 (Q): CA 60.120 60.120 59.686 0.434 RESID 63 (Q): CB 27.520 27.520 28.891 -1.371 RESID 63 (Q): H 8.314 8.314 7.991 0.323 RESID 64 (A): N 122.074 122.074 121.516 0.558 RESID 64 (A): C 180.645 180.645 179.170 1.475 RESID 64 (A): CA 54.781 54.781 55.033 -0.252 RESID 64 (A): CB 16.830 16.830 18.117 -1.287 RESID 64 (A): H 8.641 8.641 8.681 -0.040 RESID 65 (A): N 122.037 122.037 121.602 0.435 RESID 65 (A): C 179.165 179.165 179.208 -0.043 RESID 65 (A): CA 54.300 54.300 54.687 -0.387 RESID 65 (A): CB 17.403 17.403 18.175 -0.772 RESID 65 (A): H 7.947 7.947 7.965 -0.018 RESID 66 (M): N 115.905 115.905 119.066 -3.161 RESID 66 (M): C 179.427 179.427 178.127 1.300 RESID 66 (M): CA 56.210 56.210 58.187 -1.977 RESID 66 (M): CB 29.680 29.680 31.950 -2.270 RESID 66 (M): H 8.328 8.328 8.491 -0.163 RESID 67 (Q): N 120.620 120.620 119.352 1.268 RESID 67 (Q): C 178.381 178.381 178.356 0.025 RESID 67 (Q): CA 58.494 58.494 59.219 -0.725 RESID 67 (Q): CB 26.902 26.902 28.641 -1.739 RESID 67 (Q): H 8.177 8.177 8.191 -0.014 RESID 68 (M): N 119.708 119.708 118.755 0.953 RESID 68 (M): C 179.669 179.669 178.930 0.739 RESID 68 (M): CA 58.422 58.422 59.446 -1.024 RESID 68 (M): CB 31.717 31.717 32.720 -1.003 RESID 68 (M): H 7.565 7.565 7.732 -0.167 RESID 69 (L): N 123.233 123.233 119.852 3.381 RESID 69 (L): C 178.454 178.454 178.803 -0.349 RESID 69 (L): CA 58.509 58.509 57.976 0.533 RESID 69 (L): CB 40.712 40.712 41.248 -0.536 RESID 69 (L): H 8.292 8.292 8.408 -0.116 RESID 70 (K): N 119.545 119.545 120.425 -0.880 RESID 70 (K): C 178.891 178.891 178.718 0.173 RESID 70 (K): CA 59.369 59.369 60.354 -0.985 RESID 70 (K): CB 30.800 30.800 32.323 -1.523 RESID 70 (K): H 8.309 8.309 8.394 -0.085 RESID 71 (E): N 119.052 119.052 118.046 1.006 RESID 71 (E): C 179.463 179.463 179.536 -0.073 RESID 71 (E): CA 59.085 59.085 59.303 -0.218 RESID 71 (E): CB 28.395 28.395 29.584 -1.189 RESID 71 (E): H 8.167 8.167 7.964 0.203 RESID 72 (T): N 117.959 117.959 116.700 1.259 RESID 72 (T): C 175.916 175.916 176.365 -0.449 RESID 72 (T): CA 66.929 66.929 67.229 -0.300 RESID 72 (T): CB 68.245 68.245 68.722 -0.477 RESID 72 (T): H 7.798 7.798 7.718 0.080 RESID 73 (I): N 122.304 122.304 121.943 0.361 RESID 73 (I): C 176.862 176.862 177.574 -0.712 RESID 73 (I): CA 65.578 65.578 65.751 -0.173 RESID 73 (I): CB 37.005 37.005 37.790 -0.785 RESID 73 (I): H 8.264 8.264 8.686 -0.422 RESID 74 (N): N 116.969 116.969 118.682 -1.713 RESID 74 (N): C 178.642 178.642 177.198 1.444 RESID 74 (N): CA 55.608 55.608 56.837 -1.229 RESID 74 (N): CB 36.993 36.993 38.133 -1.141 RESID 74 (N): H 8.168 8.168 8.648 -0.480 RESID 75 (E): N 122.119 122.119 121.135 0.984 RESID 75 (E): C 179.549 179.549 178.819 0.730 RESID 75 (E): CA 58.922 58.922 59.050 -0.128 RESID 75 (E): CB 28.408 28.408 29.377 -0.969 RESID 75 (E): H 7.917 7.917 7.913 0.004 RESID 76 (E): N 120.864 120.864 118.895 1.969 RESID 76 (E): C 179.419 179.419 178.536 0.883 RESID 76 (E): CA 57.666 57.666 58.378 -0.712 RESID 76 (E): CB 26.090 26.090 28.382 -2.292 RESID 76 (E): H 8.093 8.093 8.170 -0.077 RESID 77 (A): N 124.313 124.313 121.322 2.991 RESID 77 (A): C 178.886 178.886 179.571 -0.685 RESID 77 (A): CA 54.409 54.409 54.858 -0.449 RESID 77 (A): CB 16.646 16.646 17.975 -1.329 RESID 77 (A): H 8.252 8.252 7.964 0.288 RESID 78 (A): N 119.677 119.677 120.572 -0.895 RESID 78 (A): C 181.363 181.363 179.724 1.639 RESID 78 (A): CA 54.216 54.216 54.921 -0.705 RESID 78 (A): CB 16.780 16.780 18.240 -1.460 RESID 78 (A): H 7.448 7.448 7.724 -0.276 RESID 79 (E): N 121.439 121.439 119.794 1.645 RESID 79 (E): C 178.435 178.435 178.086 0.349 RESID 79 (E): CA 58.108 58.108 58.551 -0.443 RESID 79 (E): CB 28.086 28.086 29.422 -1.336 RESID 79 (E): H 7.703 7.703 7.654 0.049 RESID 80 (W): N 121.542 121.542 121.346 0.196 RESID 80 (W): C 179.638 179.638 178.170 1.468 RESID 80 (W): CA 61.332 61.332 60.527 0.805 RESID 80 (W): CB 28.839 28.839 29.604 -0.765 RESID 80 (W): H 8.403 8.403 8.600 -0.197 RESID 81 (D): N 120.032 120.032 119.016 1.016 RESID 81 (D): C 178.560 178.560 178.168 0.392 RESID 81 (D): CA 57.136 57.136 57.200 -0.063 RESID 81 (D): CB 38.998 38.998 40.877 -1.879 RESID 81 (D): H 8.160 8.160 8.152 0.008 RESID 82 (R): N 121.010 121.010 118.944 2.066 RESID 82 (R): C 178.218 178.218 178.183 0.035 RESID 82 (R): CA 58.773 58.773 58.227 0.546 RESID 82 (R): CB 29.634 29.634 30.051 -0.417 RESID 82 (R): H 7.773 7.773 7.400 0.373 RESID 83 (L): N 117.073 117.073 115.078 1.995 RESID 83 (L): C 176.303 176.303 176.591 -0.288 RESID 83 (L): CA 54.728 54.728 56.172 -1.444 RESID 83 (L): CB 41.595 41.595 42.325 -0.730 RESID 83 (L): H 7.524 7.524 7.720 -0.196 RESID 84 (H): N 117.332 117.332 115.573 1.759 RESID 84 (H): CA 52.667 52.667 53.131 -0.464 RESID 84 (H): CB 26.492 26.492 28.767 -2.276 RESID 84 (H): H 7.605 7.605 7.844 -0.239 RESID 85 (P): C 177.121 177.121 176.373 0.748 RESID 85 (P): CA 62.693 62.693 62.350 0.343 RESID 85 (P): CB 30.970 30.970 32.391 -1.421 RESID 86 (V): N 121.026 121.026 121.616 -0.590 RESID 86 (V): C 176.285 176.285 174.808 1.477 RESID 86 (V): CA 61.702 61.702 62.885 -1.183 RESID 86 (V): CB 31.980 31.980 32.349 -0.369 RESID 86 (V): H 8.128 8.128 8.274 -0.146 RESID 87 (H): N 125.331 125.331 126.510 -1.179 RESID 87 (H): CA 55.413 55.413 55.527 -0.114 RESID 87 (H): CB 29.192 29.192 30.712 -1.520 RESID 87 (H): H 8.764 8.764 8.582 0.182 RESID 88 (A): N 127.669 127.669 127.871 -0.202 RESID 88 (A): C 177.486 177.486 177.618 -0.132 RESID 88 (A): CA 51.838 51.838 52.702 -0.864 RESID 88 (A): CB 18.382 18.382 19.152 -0.770 RESID 88 (A): H 8.390 8.390 8.619 -0.229 RESID 89 (G): N 109.329 109.329 108.863 0.466 RESID 89 (G): C 171.236 171.236 172.895 -1.659 RESID 89 (G): CA 43.948 43.948 44.137 -0.189 RESID 89 (G): H 7.941 7.941 8.207 -0.266 RESID 90 (P): C 176.958 176.958 176.224 0.734 RESID 90 (P): CA 62.511 62.511 63.000 -0.489 RESID 90 (P): CB 31.228 31.228 32.605 -1.377 RESID 91 (I): N 122.182 122.182 116.798 5.384 RESID 91 (I): C 175.783 175.783 175.858 -0.075 RESID 91 (I): CA 59.715 59.715 60.020 -0.305 RESID 91 (I): CB 37.690 37.690 38.932 -1.242 RESID 91 (I): H 8.241 8.241 7.958 0.283 RESID 92 (A): N 130.752 130.752 129.676 1.076 RESID 92 (A): C 175.049 175.049 177.128 -2.079 RESID 92 (A): CA 50.053 50.053 50.901 -0.848 RESID 92 (A): CB 17.025 17.025 18.294 -1.268 RESID 92 (A): H 8.263 8.263 8.819 -0.556 RESID 93 (P): C 178.175 178.175 177.237 0.938 RESID 93 (P): CA 63.531 63.531 64.588 -1.057 RESID 93 (P): CB 30.598 30.598 31.827 -1.229 RESID 94 (G): N 112.274 112.274 103.930 8.344 RESID 94 (G): C 174.269 174.269 173.943 0.326 RESID 94 (G): CA 44.950 44.950 45.046 -0.096 RESID 94 (G): H 8.613 8.613 8.474 0.139 RESID 95 (Q): N 120.049 120.049 119.198 0.851 RESID 95 (Q): C 175.195 175.195 174.878 0.317 RESID 95 (Q): CA 54.181 54.181 54.860 -0.679 RESID 95 (Q): CB 28.964 28.964 31.937 -2.973 RESID 95 (Q): H 7.788 7.788 7.945 -0.157 RESID 96 (M): N 121.542 121.542 120.912 0.630 RESID 96 (M): C 176.075 176.075 175.343 0.732 RESID 96 (M): CA 54.302 54.302 54.767 -0.465 RESID 96 (M): CB 33.487 33.487 34.984 -1.497 RESID 96 (M): H 8.414 8.414 8.492 -0.078 RESID 97 (R): N 123.895 123.895 126.317 -2.422 RESID 97 (R): C 174.886 174.886 175.932 -1.046 RESID 97 (R): CA 54.851 54.851 56.382 -1.531 RESID 97 (R): CB 29.102 29.102 31.249 -2.147 RESID 97 (R): H 8.668 8.668 8.601 0.067 RESID 98 (E): N 123.454 123.454 124.859 -1.405 RESID 98 (E): C 174.698 174.698 175.241 -0.543 RESID 98 (E): CA 53.934 53.934 54.854 -0.920 RESID 98 (E): CB 28.870 28.870 29.781 -0.911 RESID 98 (E): H 8.640 8.640 8.741 -0.101 RESID 99 (P): C 177.310 177.310 176.458 0.852 RESID 99 (P): CA 62.255 62.255 62.071 0.184 RESID 100 (R): N 122.249 122.249 120.862 1.387 RESID 100 (R): C 178.541 178.541 178.547 -0.006 RESID 100 (R): CA 52.791 52.791 54.633 -1.842 RESID 100 (R): CB 29.651 29.651 31.756 -2.105 RESID 100 (R): H 9.705 9.705 8.429 1.276 RESID 101 (G): N 117.171 117.171 108.859 8.312 RESID 101 (G): C 176.082 176.082 175.983 0.099 RESID 101 (G): CA 47.978 47.978 47.545 0.433 RESID 101 (G): H 11.576 11.576 9.230 2.346 RESID 102 (S): N 115.107 115.107 115.992 -0.885 RESID 102 (S): C 176.928 176.928 176.072 0.856 RESID 102 (S): CA 60.505 60.505 61.365 -0.860 RESID 102 (S): CB 61.273 61.273 62.419 -1.146 RESID 102 (S): H 9.200 9.200 8.469 0.731 RESID 103 (D): N 123.327 123.327 123.320 0.007 RESID 103 (D): C 179.792 179.792 178.014 1.778 RESID 103 (D): CA 56.436 56.436 57.098 -0.662 RESID 103 (D): CB 40.660 40.660 40.454 0.206 RESID 103 (D): H 7.313 7.313 7.412 -0.099 RESID 104 (I): N 126.089 126.089 119.017 7.072 RESID 104 (I): C 172.708 172.708 176.522 -3.814 RESID 104 (I): CA 65.268 65.268 64.018 1.250 RESID 104 (I): CB 35.733 35.733 37.453 -1.720 RESID 104 (I): H 7.376 7.376 7.460 -0.084 RESID 105 (A): N 112.574 112.574 118.406 -5.832 RESID 105 (A): C 177.245 177.245 176.979 0.266 RESID 105 (A): CA 50.158 50.158 51.584 -1.426 RESID 105 (A): CB 17.583 17.583 19.271 -1.688 RESID 105 (A): H 6.905 6.905 7.582 -0.677 RESID 106 (G): N 102.545 102.545 105.716 -3.171 RESID 106 (G): C 173.806 173.806 175.522 -1.716 RESID 106 (G): CA 44.935 44.935 46.107 -1.172 RESID 106 (G): H 6.901 6.901 7.352 -0.451 RESID 107 (T): N 113.545 113.545 115.699 -2.154 RESID 107 (T): C 176.994 176.994 175.581 1.413 RESID 107 (T): CA 63.491 63.491 65.132 -1.641 RESID 107 (T): CB 68.163 68.163 68.854 -0.691 RESID 107 (T): H 8.167 8.167 7.880 0.287 RESID 108 (T): N 106.587 106.587 114.588 -8.001 RESID 108 (T): C 173.286 173.286 173.466 -0.180 RESID 108 (T): CA 60.644 60.644 61.829 -1.185 RESID 108 (T): CB 68.841 68.841 69.588 -0.747 RESID 108 (T): H 7.078 7.078 7.631 -0.553 RESID 109 (S): N 112.545 112.545 116.916 -4.371 RESID 109 (S): C 174.072 174.072 173.224 0.848 RESID 109 (S): CA 53.759 53.759 57.040 -3.281 RESID 109 (S): CB 65.925 65.925 64.912 1.014 RESID 109 (S): H 7.063 7.063 7.923 -0.860 RESID 110 (T): N 113.000 113.000 114.117 -1.117 RESID 110 (T): C 175.876 175.876 175.630 0.246 RESID 110 (T): CA 59.109 59.109 60.563 -1.454 RESID 110 (T): CB 70.769 70.769 69.984 0.784 RESID 110 (T): H 8.787 8.787 8.155 0.632 RESID 111 (L): N 122.955 122.955 123.414 -0.459 RESID 111 (L): C 178.190 178.190 178.407 -0.217 RESID 111 (L): CA 57.509 57.509 58.700 -1.191 RESID 111 (L): CB 39.984 39.984 41.344 -1.360 RESID 111 (L): H 8.744 8.744 8.468 0.276 RESID 112 (Q): N 116.038 116.038 118.689 -2.651 RESID 112 (Q): C 179.694 179.694 178.018 1.676 RESID 112 (Q): CA 59.104 59.104 59.084 0.020 RESID 112 (Q): CB 26.831 26.831 27.831 -1.000 RESID 112 (Q): H 8.087 8.087 8.731 -0.644 RESID 113 (E): N 121.141 121.141 119.523 1.618 RESID 113 (E): C 177.739 177.739 178.906 -1.167 RESID 113 (E): CA 58.363 58.363 58.994 -0.631 RESID 113 (E): CB 28.268 28.268 29.049 -0.781 RESID 113 (E): H 7.597 7.597 7.599 -0.002 RESID 114 (Q): N 118.191 118.191 119.327 -1.136 RESID 114 (Q): C 178.242 178.242 178.674 -0.432 RESID 114 (Q): CA 59.584 59.584 59.410 0.174 RESID 114 (Q): CB 26.944 26.944 28.995 -2.051 RESID 114 (Q): H 7.939 7.939 8.078 -0.139 RESID 115 (I): N 118.450 118.450 120.052 -1.602 RESID 115 (I): C 179.560 179.560 178.155 1.405 RESID 115 (I): CA 65.128 65.128 65.003 0.125 RESID 115 (I): CB 37.374 37.374 37.751 -0.377 RESID 115 (I): H 8.568 8.568 8.657 -0.089 RESID 116 (G): N 111.333 111.333 108.296 3.037 RESID 116 (G): C 176.068 176.068 175.664 0.404 RESID 116 (G): CA 46.753 46.753 47.136 -0.383 RESID 116 (G): H 8.096 8.096 8.282 -0.186 RESID 117 (W): N 121.898 121.898 122.505 -0.607 RESID 117 (W): C 178.922 178.922 178.976 -0.054 RESID 117 (W): CA 61.621 61.621 59.232 2.389 RESID 117 (W): CB 26.857 26.857 29.129 -2.272 RESID 117 (W): H 8.209 8.209 7.860 0.349 RESID 118 (M): N 116.542 116.542 117.528 -0.986 RESID 118 (M): C 177.388 177.388 177.203 0.185 RESID 118 (M): CA 59.236 59.236 58.801 0.435 RESID 118 (M): CB 33.926 33.926 33.099 0.827 RESID 118 (M): H 8.444 8.444 8.271 0.173 RESID 119 (T): N 105.059 105.059 107.937 -2.878 RESID 119 (T): C 173.698 173.698 175.148 -1.450 RESID 119 (T): CA 60.733 60.733 61.578 -0.845 RESID 119 (T): CB 69.513 69.513 69.402 0.111 RESID 119 (T): H 7.846 7.846 7.844 0.002 RESID 120 (H): N 123.771 123.771 123.179 0.592 RESID 120 (H): CA 56.833 56.833 57.158 -0.325 RESID 120 (H): CB 28.064 28.064 30.771 -2.707 RESID 120 (H): H 7.164 7.164 7.784 -0.620 RESID 121 (N): N 119.903 119.903 118.923 0.980 RESID 121 (N): C 172.676 172.676 173.901 -1.225 RESID 121 (N): CA 48.856 48.856 50.714 -1.858 RESID 121 (N): CB 39.097 39.097 38.259 0.838 RESID 121 (N): H 7.343 7.343 8.409 -1.066 RESID 123 (P): C 177.534 177.534 176.286 1.248 RESID 123 (P): CA 63.741 63.741 62.810 0.931 RESID 123 (P): CB 31.775 31.775 32.175 -0.400 RESID 124 (I): N 122.849 122.849 122.117 0.732 RESID 124 (I): C 176.283 176.283 174.761 1.522 RESID 124 (I): CA 58.730 58.730 57.226 1.504 RESID 124 (I): CB 37.233 37.233 38.035 -0.802 RESID 124 (I): H 8.169 8.169 8.595 -0.426 RESID 125 (P): C 176.868 176.868 177.068 -0.200 RESID 125 (P): CA 62.385 62.385 62.001 0.384 RESID 125 (P): CB 27.782 27.782 29.835 -2.053 RESID 126 (V): N 116.294 116.294 119.023 -2.729 RESID 126 (V): C 176.590 176.590 177.219 -0.629 RESID 126 (V): CA 65.363 65.363 65.598 -0.235 RESID 126 (V): CB 29.835 29.835 30.680 -0.845 RESID 126 (V): H 8.970 8.970 8.037 0.933 RESID 127 (G): N 106.447 106.447 108.270 -1.823 RESID 127 (G): C 174.703 174.703 175.624 -0.921 RESID 127 (G): CA 46.749 46.749 47.238 -0.489 RESID 127 (G): H 7.652 7.652 8.349 -0.697 RESID 128 (E): N 121.623 121.623 122.034 -0.411 RESID 128 (E): C 179.564 179.564 178.776 0.788 RESID 128 (E): CA 57.803 57.803 58.961 -1.158 RESID 128 (E): CB 28.431 28.431 29.472 -1.041 RESID 128 (E): H 7.487 7.487 7.565 -0.078 RESID 129 (I): N 121.512 121.512 120.073 1.439 RESID 129 (I): C 176.160 176.160 177.281 -1.121 RESID 129 (I): CA 64.812 64.812 64.957 -0.145 RESID 129 (I): CB 37.048 37.048 37.567 -0.519 RESID 129 (I): H 7.989 7.989 7.931 0.058 RESID 130 (Y): N 117.173 117.173 119.425 -2.252 RESID 130 (Y): C 178.253 178.253 177.063 1.190 RESID 130 (Y): CA 55.781 55.781 59.788 -4.007 RESID 130 (Y): CB 35.821 35.821 37.770 -1.949 RESID 130 (Y): H 7.165 7.165 7.613 -0.448 RESID 131 (K): N 116.783 116.783 119.296 -2.513 RESID 131 (K): C 177.704 177.704 178.882 -1.178 RESID 131 (K): CA 59.987 59.987 59.765 0.222 RESID 131 (K): CB 31.065 31.065 32.135 -1.070 RESID 131 (K): H 7.893 7.893 7.780 0.113 RESID 132 (R): N 118.109 118.109 118.786 -0.677 RESID 132 (R): C 179.163 179.163 178.986 0.177 RESID 132 (R): CA 59.443 59.443 59.259 0.184 RESID 132 (R): CB 28.311 28.311 29.617 -1.306 RESID 132 (R): H 7.444 7.444 7.829 -0.385 RESID 133 (W): N 122.208 122.208 119.544 2.664 RESID 133 (W): C 178.412 178.412 178.943 -0.531 RESID 133 (W): CA 57.982 57.982 58.882 -0.900 RESID 133 (W): CB 28.473 28.473 28.263 0.210 RESID 133 (W): H 7.848 7.848 7.581 0.267 RESID 134 (I): N 119.377 119.377 120.044 -0.667 RESID 134 (I): C 178.229 178.229 178.296 -0.067 RESID 134 (I): CA 64.967 64.967 65.794 -0.827 RESID 134 (I): CB 36.899 36.899 37.487 -0.588 RESID 134 (I): H 8.366 8.366 7.911 0.455 RESID 135 (I): N 121.583 121.583 120.054 1.529 RESID 135 (I): C 178.458 178.458 178.097 0.361 RESID 135 (I): CA 65.759 65.759 65.420 0.339 RESID 135 (I): CB 36.560 36.560 37.643 -1.083 RESID 135 (I): H 8.721 8.721 8.166 0.555 RESID 136 (L): N 122.910 122.910 120.929 1.981 RESID 136 (L): C 180.667 180.667 179.165 1.502 RESID 136 (L): CA 58.390 58.390 57.769 0.621 RESID 136 (L): CB 40.278 40.278 40.709 -0.431 RESID 136 (L): H 8.195 8.195 8.288 -0.093 RESID 137 (G): N 108.295 108.295 106.916 1.379 RESID 137 (G): C 175.559 175.559 176.365 -0.806 RESID 137 (G): CA 47.061 47.061 47.178 -0.117 RESID 137 (G): H 8.105 8.105 8.032 0.073 RESID 138 (L): N 123.082 123.082 122.332 0.750 RESID 138 (L): C 178.850 178.850 178.579 0.271 RESID 138 (L): CA 57.568 57.568 57.810 -0.242 RESID 138 (L): CB 40.986 40.986 41.495 -0.509 RESID 138 (L): H 9.333 9.333 8.270 1.063 RESID 139 (N): N 117.938 117.938 117.826 0.112 RESID 139 (N): C 177.742 177.742 177.615 0.127 RESID 139 (N): CA 56.583 56.583 56.829 -0.246 RESID 139 (N): CB 38.574 38.574 38.582 -0.008 RESID 139 (N): H 8.607 8.607 8.386 0.221 RESID 140 (K): N 119.634 119.634 119.989 -0.355 RESID 140 (K): C 178.941 178.941 179.206 -0.265 RESID 140 (K): CA 59.532 59.532 59.374 0.158 RESID 140 (K): CB 31.590 31.590 32.437 -0.847 RESID 140 (K): H 7.489 7.489 7.590 -0.101 RESID 141 (I): N 120.495 120.495 120.210 0.285 RESID 141 (I): C 178.242 178.242 178.333 -0.091 RESID 141 (I): CA 64.715 64.715 65.207 -0.492 RESID 141 (I): CB 37.361 37.361 38.140 -0.779 RESID 141 (I): H 7.820 7.820 7.956 -0.136 RESID 142 (V): N 118.963 118.963 118.066 0.897 RESID 142 (V): C 178.837 178.837 176.852 1.985 RESID 142 (V): CA 65.102 65.102 65.431 -0.329 RESID 142 (V): CB 30.802 30.802 31.465 -0.663 RESID 142 (V): H 8.420 8.420 8.156 0.264 RESID 143 (R): N 118.110 118.110 118.831 -0.721 RESID 143 (R): C 177.905 177.905 177.957 -0.052 RESID 143 (R): CA 58.020 58.020 58.464 -0.444 RESID 143 (R): CB 29.103 29.103 30.415 -1.312 RESID 143 (R): H 7.513 7.513 7.987 -0.474 RESID 144 (M): N 118.063 118.063 115.741 2.322 RESID 144 (M): CA 57.002 57.002 55.985 1.017 RESID 144 (M): CB 31.937 31.937 32.887 -0.950 RESID 144 (M): H 7.708 7.708 7.663 0.045 RESID 150 (I): C 175.950 175.950 177.828 -1.878 RESID 150 (I): CA 54.937 54.937 62.012 -7.075 RESID 151 (L): N 121.739 121.739 121.497 0.242 RESID 151 (L): C 179.081 179.081 177.372 1.709 RESID 151 (L): CA 57.887 57.887 57.408 0.479 RESID 151 (L): CB 40.276 40.276 42.279 -2.003 RESID 151 (L): H 8.088 8.088 7.916 0.172 RESID 152 (D): N 116.919 116.919 116.560 0.359 RESID 152 (D): CA 54.733 54.733 53.367 1.366 RESID 152 (D): CB 37.577 37.577 41.486 -3.909 RESID 152 (D): H 8.280 8.280 8.398 -0.118 RESID 154 (R): C 175.767 175.767 175.207 0.560 RESID 154 (R): CA 53.765 53.765 53.628 0.137 RESID 154 (R): CB 31.828 31.828 33.267 -1.440 RESID 155 (Q): N 127.597 127.597 125.816 1.781 RESID 155 (Q): C 177.138 177.138 175.062 2.076 RESID 155 (Q): CA 55.402 55.402 55.894 -0.492 RESID 155 (Q): CB 26.369 26.369 29.400 -3.031 RESID 155 (Q): H 7.702 7.702 7.745 -0.043 RESID 156 (G): N 116.971 116.971 112.631 4.340 RESID 156 (G): C 173.487 173.487 175.039 -1.552 RESID 156 (G): CA 44.620 44.620 43.025 1.595 RESID 156 (G): H 9.766 9.766 8.485 1.281 RESID 157 (P): C 177.024 177.024 177.157 -0.133 RESID 157 (P): CA 65.236 65.236 64.668 0.568 RESID 158 (K): N 115.398 115.398 115.417 -0.019 RESID 158 (K): C 175.647 175.647 175.708 -0.061 RESID 158 (K): CA 53.552 53.552 55.069 -1.517 RESID 158 (K): CB 31.288 31.288 32.749 -1.461 RESID 158 (K): H 8.449 8.449 7.969 0.480 RESID 159 (E): N 126.015 126.015 122.108 3.907 RESID 159 (E): C 174.613 174.613 174.912 -0.299 RESID 159 (E): CA 53.094 53.094 53.627 -0.533 RESID 159 (E): CB 30.960 30.960 30.274 0.686 RESID 159 (E): H 6.965 6.965 7.569 -0.604 RESID 160 (P): C 177.549 177.549 177.056 0.493 RESID 160 (P): CA 62.981 62.981 63.157 -0.176 RESID 160 (P): CB 31.569 31.569 32.133 -0.564 RESID 161 (F): N 128.330 128.330 124.992 3.338 RESID 161 (F): C 176.802 176.802 176.918 -0.116 RESID 161 (F): CA 62.509 62.509 62.319 0.190 RESID 161 (F): CB 38.425 38.425 39.744 -1.319 RESID 161 (F): H 9.365 9.365 9.162 0.203 RESID 162 (R): N 115.935 115.935 117.360 -1.425 RESID 162 (R): C 177.306 177.306 177.148 0.158 RESID 162 (R): CA 59.309 59.309 59.076 0.233 RESID 162 (R): CB 28.973 28.973 28.962 0.011 RESID 162 (R): H 8.955 8.955 8.494 0.461 RESID 163 (D): N 119.341 119.341 120.825 -1.484 RESID 163 (D): C 178.200 178.200 178.054 0.146 RESID 163 (D): CA 56.673 56.673 56.959 -0.286 RESID 163 (D): CB 39.404 39.404 40.657 -1.253 RESID 163 (D): H 6.915 6.915 7.763 -0.848 RESID 164 (Y): N 124.517 124.517 122.102 2.415 RESID 164 (Y): C 176.010 176.010 176.894 -0.884 RESID 164 (Y): CA 59.022 59.022 61.303 -2.281 RESID 164 (Y): CB 37.334 37.334 38.059 -0.725 RESID 164 (Y): H 7.449 7.449 7.610 -0.161 RESID 165 (V): N 120.308 120.308 118.971 1.337 RESID 165 (V): C 177.809 177.809 177.873 -0.064 RESID 165 (V): CA 66.119 66.119 66.816 -0.697 RESID 165 (V): CB 30.516 30.516 31.052 -0.535 RESID 165 (V): H 8.233 8.233 8.000 0.233 RESID 166 (D): N 118.556 118.556 119.586 -1.030 RESID 166 (D): C 178.967 178.967 179.015 -0.048 RESID 166 (D): CA 57.397 57.397 57.476 -0.079 RESID 166 (D): CB 40.402 40.402 40.134 0.268 RESID 166 (D): H 7.477 7.477 7.799 -0.322 RESID 167 (R): N 119.305 119.305 119.872 -0.567 RESID 167 (R): C 179.130 179.130 178.706 0.424 RESID 167 (R): CA 59.632 59.632 59.292 0.340 RESID 167 (R): CB 29.301 29.301 30.253 -0.952 RESID 167 (R): H 7.763 7.763 7.908 -0.145 RESID 168 (F): N 124.615 124.615 121.280 3.335 RESID 168 (F): CA 61.879 61.879 61.809 0.070 RESID 168 (F): H 8.964 8.964 8.543 0.421 RESID 193 (N): C 175.073 175.073 173.962 1.111 RESID 193 (N): CA 52.412 52.412 53.446 -1.034 RESID 193 (N): CB 37.527 37.527 40.326 -2.799 RESID 194 (A): N 124.930 124.930 122.494 2.436 RESID 194 (A): C 175.707 175.707 176.216 -0.509 RESID 194 (A): CA 51.299 51.299 51.962 -0.663 RESID 194 (A): CB 17.885 17.885 19.638 -1.753 RESID 194 (A): H 7.170 7.170 7.454 -0.284 RESID 195 (N): N 119.594 119.594 117.790 1.804 RESID 195 (N): C 172.979 172.979 175.307 -2.328 RESID 195 (N): CA 50.967 50.967 51.740 -0.773 RESID 195 (N): CB 34.808 34.808 37.237 -2.429 RESID 195 (N): H 8.983 8.983 8.232 0.751 RESID 196 (P): C 178.957 178.957 178.115 0.842 RESID 196 (P): CA 66.313 66.313 66.253 0.060 RESID 196 (P): CB 31.188 31.188 31.765 -0.577 RESID 197 (D): N 115.874 115.874 117.270 -1.396 RESID 197 (D): C 179.114 179.114 178.530 0.584 RESID 197 (D): CA 56.882 56.882 56.588 0.294 RESID 197 (D): CB 40.320 40.320 40.359 -0.039 RESID 197 (D): H 7.625 7.625 8.623 -0.998 RESID 198 (C): N 116.924 116.924 119.808 -2.884 RESID 198 (C): C 176.465 176.465 176.111 0.354 RESID 198 (C): CA 63.169 63.169 61.549 1.620 RESID 198 (C): CB 27.167 27.167 28.129 -0.962 RESID 198 (C): H 8.464 8.464 9.160 -0.696 RESID 199 (K): N 122.133 122.133 121.303 0.830 RESID 199 (K): C 178.115 178.115 178.336 -0.221 RESID 199 (K): CA 60.964 60.964 60.168 0.796 RESID 199 (K): CB 31.361 31.361 32.304 -0.943 RESID 199 (K): H 9.412 9.412 8.505 0.907 RESID 200 (T): N 113.262 113.262 115.224 -1.962 RESID 200 (T): C 176.415 176.415 176.375 0.040 RESID 200 (T): CA 66.219 66.219 66.087 0.132 RESID 200 (T): CB 68.297 68.297 68.729 -0.432 RESID 200 (T): H 7.494 7.494 7.538 -0.044 RESID 201 (I): N 122.732 122.732 120.792 1.940 RESID 201 (I): C 178.415 178.415 177.890 0.525 RESID 201 (I): CA 63.967 63.967 64.206 -0.239 RESID 201 (I): CB 37.242 37.242 37.788 -0.547 RESID 201 (I): H 6.728 6.728 7.121 -0.393 RESID 202 (L): N 119.251 119.251 120.353 -1.102 RESID 202 (L): C 180.658 180.658 178.932 1.726 RESID 202 (L): CA 57.064 57.064 57.701 -0.637 RESID 202 (L): CB 40.987 40.987 41.422 -0.435 RESID 202 (L): H 8.385 8.385 8.465 -0.080 RESID 203 (K): N 119.240 119.240 118.610 0.630 RESID 203 (K): C 178.347 178.347 177.088 1.259 RESID 203 (K): CA 58.297 58.297 57.962 0.335 RESID 203 (K): CB 30.704 30.704 32.531 -1.827 RESID 203 (K): H 8.395 8.395 8.466 -0.071 RESID 204 (A): N 120.584 120.584 121.098 -0.514 RESID 204 (A): C 178.811 178.811 177.582 1.229 RESID 204 (A): CA 52.939 52.939 51.772 1.167 RESID 204 (A): CB 17.462 17.462 19.313 -1.851 RESID 204 (A): H 7.115 7.115 7.421 -0.306 RESID 205 (L): N 118.684 118.684 120.039 -1.355 RESID 205 (L): C 178.468 178.468 177.810 0.658 RESID 205 (L): CA 55.890 55.890 54.050 1.840 RESID 205 (L): CB 41.404 41.404 42.746 -1.342 RESID 205 (L): H 7.352 7.352 7.184 0.168 RESID 206 (G): N 104.984 104.984 107.485 -2.501 RESID 206 (G): C 171.732 171.732 175.003 -3.271 RESID 206 (G): CA 43.912 43.912 44.129 -0.217 RESID 206 (G): H 7.381 7.381 8.444 -1.063 RESID 207 (P): C 178.227 178.227 177.612 0.615 RESID 207 (P): CA 63.017 63.017 63.935 -0.918 RESID 207 (P): CB 30.945 30.945 32.105 -1.160 RESID 208 (G): N 110.320 110.320 106.996 3.324 RESID 208 (G): C 174.622 174.622 173.580 1.042 RESID 208 (G): CA 44.911 44.911 44.450 0.461 RESID 208 (G): H 8.686 8.686 8.290 0.396 RESID 209 (A): N 123.707 123.707 126.395 -2.688 RESID 209 (A): C 177.737 177.737 177.743 -0.006 RESID 209 (A): CA 52.003 52.003 52.360 -0.357 RESID 209 (A): CB 18.744 18.744 19.383 -0.639 RESID 209 (A): H 7.150 7.150 7.798 -0.648 RESID 210 (T): N 113.619 113.619 115.511 -1.892 RESID 210 (T): C 175.876 175.876 176.353 -0.477 RESID 210 (T): CA 60.024 60.024 61.044 -1.020 RESID 210 (T): CB 70.901 70.901 70.829 0.072 RESID 210 (T): H 8.527 8.527 8.140 0.387 RESID 211 (L): N 122.955 122.955 121.569 1.386 RESID 211 (L): C 179.156 179.156 178.603 0.553 RESID 211 (L): CA 57.708 57.708 58.307 -0.599 RESID 211 (L): CB 40.105 40.105 41.245 -1.140 RESID 211 (L): H 8.744 8.744 8.487 0.257 RESID 212 (E): N 117.895 117.895 120.111 -2.216 RESID 212 (E): C 179.562 179.562 178.687 0.875 RESID 212 (E): CA 59.890 59.890 59.770 0.120 RESID 212 (E): CB 28.175 28.175 29.146 -0.971 RESID 212 (E): H 8.475 8.475 8.703 -0.228 RESID 213 (E): N 120.952 120.952 120.039 0.913 RESID 213 (E): C 180.145 180.145 178.825 1.320 RESID 213 (E): CA 58.972 58.972 59.238 -0.266 RESID 213 (E): CB 28.702 28.702 29.493 -0.791 RESID 213 (E): H 7.697 7.697 7.552 0.145 RESID 214 (M): N 120.336 120.336 119.011 1.325 RESID 214 (M): C 177.479 177.479 178.477 -0.998 RESID 214 (M): CA 59.799 59.799 59.674 0.125 RESID 214 (M): CB 32.189 32.189 32.636 -0.447 RESID 214 (M): H 8.425 8.425 8.414 0.011 RESID 215 (M): N 117.288 117.288 119.558 -2.270 RESID 215 (M): C 179.727 179.727 178.228 1.499 RESID 215 (M): CA 58.940 58.940 58.451 0.489 RESID 215 (M): CB 31.779 31.779 32.116 -0.337 RESID 215 (M): H 8.724 8.724 8.389 0.335 RESID 216 (T): N 117.071 117.071 115.040 2.031 RESID 216 (T): C 176.723 176.723 176.926 -0.203 RESID 216 (T): CA 66.075 66.075 66.255 -0.180 RESID 216 (T): CB 68.086 68.086 68.747 -0.661 RESID 216 (T): H 8.249 8.249 7.977 0.272 RESID 217 (A): N 123.326 123.326 124.502 -1.176 RESID 217 (A): C 179.598 179.598 178.432 1.166 RESID 217 (A): CA 54.428 54.428 54.354 0.074 RESID 217 (A): CB 18.026 18.026 18.554 -0.528 RESID 217 (A): H 7.888 7.888 8.063 -0.175 RESID 218 (C): N 111.345 111.345 115.916 -4.571 RESID 218 (C): C 175.569 175.569 173.845 1.724 RESID 218 (C): CA 59.945 59.945 58.265 1.680 RESID 218 (C): CB 27.627 27.627 28.442 -0.815 RESID 218 (C): H 7.323 7.323 7.675 -0.352 RESID 219 (Q): N 122.489 122.489 121.497 0.992 RESID 219 (Q): C 176.515 176.515 176.446 0.069 RESID 219 (Q): CA 57.867 57.867 56.803 1.064 RESID 219 (Q): CB 27.685 27.685 28.092 -0.407 RESID 219 (Q): H 7.449 7.449 7.381 0.068 RESID 220 (G): N 109.961 109.961 112.688 -2.727 RESID 220 (G): C 174.537 174.537 174.026 0.511 RESID 220 (G): CA 44.908 44.908 45.287 -0.379 RESID 220 (G): H 8.537 8.537 8.606 -0.069 N HA C CA CB H RESID 3 (V): -0.696 ----- -0.399 -1.383 -1.987 -0.104 RESID 4 (Q): 0.438 ----- 0.728 0.111 -0.668 -0.195 RESID 5 (N): 1.807 ----- -0.041 -2.720 -0.898 -0.095 RESID 6 (L): -3.940 ----- 1.051 -0.355 -1.027 -0.545 RESID 7 (Q): -0.581 ----- 0.020 0.108 -0.638 -0.415 RESID 8 (G): 2.093 ----- 0.548 0.051 ----- 0.333 RESID 9 (Q): 0.891 ----- -0.231 -1.407 -0.876 -0.158 RESID 10 (M): -2.963 ----- 0.246 -1.584 -1.303 -0.126 RESID 11 (V): -1.071 ----- 0.454 0.708 -1.994 0.284 RESID 12 (H): -1.629 ----- ----- 0.398 1.034 -0.053 RESID 13 (Q): -0.636 ----- -0.660 -0.720 0.661 -0.065 RESID 14 (A): -0.475 ----- 0.251 -0.524 -1.598 -0.155 RESID 15 (I): -0.585 ----- -2.133 0.511 0.256 -0.313 RESID 16 (S): 0.232 ----- 0.107 -1.558 -0.601 -0.048 RESID 17 (P): ----- ----- 0.504 -0.404 -0.727 ----- RESID 18 (R): -0.782 ----- 0.731 -1.000 -0.957 -0.727 RESID 19 (T): 1.328 ----- -0.669 -0.641 -0.863 0.281 RESID 20 (L): -1.455 ----- 0.183 -0.478 -1.446 -0.525 RESID 21 (N): -1.349 ----- -0.124 -0.251 -0.493 0.173 RESID 22 (A): -0.941 ----- ----- -0.705 -0.731 -0.262 RESID 23 (W): ----- ----- -2.179 -1.873 ----- ----- RESID 24 (V): -1.104 ----- 0.839 0.341 -1.122 0.010 RESID 25 (K): -2.452 ----- 0.200 0.080 -0.967 0.128 RESID 26 (V): ----- ----- -0.463 -1.236 ----- ----- RESID 27 (V): 1.372 ----- 1.270 -0.911 ----- -0.076 RESID 28 (E): 1.070 ----- -0.758 -0.594 -0.578 0.613 RESID 29 (E): -0.921 ----- 0.012 0.469 -0.188 -0.110 RESID 30 (K): -3.670 ----- 0.857 1.030 1.044 0.100 RESID 31 (A): -0.119 ----- -2.886 -1.781 -1.813 0.410 RESID 32 (F): -2.525 ----- 0.037 1.409 -1.574 -1.005 RESID 33 (S): -3.250 ----- -1.289 0.834 -1.301 -0.400 RESID 34 (P): ----- ----- 0.563 0.585 -0.840 ----- RESID 35 (E): -1.562 ----- -1.314 -0.378 -0.042 0.707 RESID 36 (V): -2.665 ----- -0.910 -1.433 -0.861 0.238 RESID 37 (I): -0.854 ----- 0.409 0.193 -1.465 -0.074 RESID 38 (P): ----- ----- 1.295 -1.067 -1.730 ----- RESID 39 (M): -0.582 ----- -1.190 0.143 -0.689 -0.548 RESID 40 (F): -0.189 ----- 1.136 0.029 -1.148 -0.268 RESID 41 (S): -0.089 ----- -0.497 0.570 ----- 0.258 RESID 42 (A): -1.407 ----- 0.049 -0.488 -1.250 0.200 RESID 43 (L): ----- ----- -1.546 -1.150 ----- ----- RESID 44 (S): -2.511 ----- 1.426 -0.210 0.532 -0.426 RESID 45 (E): 2.932 ----- 0.430 0.126 -1.314 -0.148 RESID 46 (G): 3.627 ----- 0.610 0.188 ----- 0.659 RESID 47 (A): -4.500 ----- 1.250 0.659 -0.151 -0.058 RESID 48 (T): -6.548 ----- -0.120 -0.728 0.402 0.671 RESID 49 (P): ----- ----- -1.522 0.428 -1.940 ----- RESID 50 (Q): -0.964 ----- 1.094 0.680 0.118 -0.072 RESID 51 (D): 0.156 ----- -0.858 -0.124 0.127 0.200 RESID 52 (L): 1.311 ----- 0.178 -0.502 -2.438 -0.315 RESID 53 (N): 0.839 ----- 0.666 0.176 -0.622 0.144 RESID 54 (T): 1.802 ----- 0.297 -0.073 -1.027 0.369 RESID 55 (M): 0.848 ----- 0.816 2.722 0.571 -0.100 RESID 56 (L): 0.805 ----- -0.602 0.010 -1.078 0.476 RESID 57 (N): -1.769 ----- -1.015 -1.653 -1.011 -0.228 RESID 58 (T): -4.148 ----- -0.567 -1.781 -0.352 -0.292 RESID 59 (V): 3.994 ----- -0.126 2.832 -0.236 -0.238 RESID 60 (G): 2.192 ----- -0.750 -2.268 ----- 0.735 RESID 61 (G): 1.080 ----- -1.387 -0.955 ----- -0.041 RESID 62 (H): -2.653 ----- ----- -0.386 0.577 0.608 RESID 63 (Q): -4.385 ----- 0.960 0.434 -1.371 0.323 RESID 64 (A): 0.558 ----- 1.475 -0.252 -1.287 -0.040 RESID 65 (A): 0.435 ----- -0.043 -0.387 -0.772 -0.018 RESID 66 (M): -3.161 ----- 1.300 -1.977 -2.270 -0.163 RESID 67 (Q): 1.268 ----- 0.025 -0.725 -1.739 -0.014 RESID 68 (M): 0.953 ----- 0.739 -1.024 -1.003 -0.167 RESID 69 (L): 3.381 ----- -0.349 0.533 -0.536 -0.116 RESID 70 (K): -0.880 ----- 0.173 -0.985 -1.523 -0.085 RESID 71 (E): 1.006 ----- -0.073 -0.218 -1.189 0.203 RESID 72 (T): 1.259 ----- -0.449 -0.300 -0.477 0.080 RESID 73 (I): 0.361 ----- -0.712 -0.173 -0.785 -0.422 RESID 74 (N): -1.713 ----- 1.444 -1.229 -1.141 -0.480 RESID 75 (E): 0.984 ----- 0.730 -0.128 -0.969 0.004 RESID 76 (E): 1.969 ----- 0.883 -0.712 -2.292 -0.077 RESID 77 (A): 2.991 ----- -0.685 -0.449 -1.329 0.288 RESID 78 (A): -0.895 ----- 1.639 -0.705 -1.460 -0.276 RESID 79 (E): 1.645 ----- 0.349 -0.443 -1.336 0.049 RESID 80 (W): 0.196 ----- 1.468 0.805 -0.765 -0.197 RESID 81 (D): 1.016 ----- 0.392 -0.063 -1.879 0.008 RESID 82 (R): 2.066 ----- 0.035 0.546 -0.417 0.373 RESID 83 (L): 1.995 ----- -0.288 -1.444 -0.730 -0.196 RESID 84 (H): 1.759 ----- ----- -0.464 -2.276 -0.239 RESID 85 (P): ----- ----- 0.748 0.343 -1.421 ----- RESID 86 (V): -0.590 ----- 1.477 -1.183 -0.369 -0.146 RESID 87 (H): -1.179 ----- ----- -0.114 -1.520 0.182 RESID 88 (A): -0.202 ----- -0.132 -0.864 -0.770 -0.229 RESID 89 (G): 0.466 ----- -1.659 -0.189 ----- -0.266 RESID 90 (P): ----- ----- 0.734 -0.489 -1.377 ----- RESID 91 (I): 5.384 ----- -0.075 -0.305 -1.242 0.283 RESID 92 (A): 1.076 ----- -2.079 -0.848 -1.268 -0.556 RESID 93 (P): ----- ----- 0.938 -1.057 -1.229 ----- RESID 94 (G): 8.344 ----- 0.326 -0.096 ----- 0.139 RESID 95 (Q): 0.851 ----- 0.317 -0.679 -2.973 -0.157 RESID 96 (M): 0.630 ----- 0.732 -0.465 -1.497 -0.078 RESID 97 (R): -2.422 ----- -1.046 -1.531 -2.147 0.067 RESID 98 (E): -1.405 ----- -0.543 -0.920 -0.911 -0.101 RESID 99 (P): ----- ----- 0.852 0.184 ----- ----- RESID 100 (R): 1.387 ----- -0.006 -1.842 -2.105 1.276 RESID 101 (G): 8.312 ----- 0.099 0.433 ----- 2.346 RESID 102 (S): -0.885 ----- 0.856 -0.860 -1.146 0.731 RESID 103 (D): 0.007 ----- 1.778 -0.662 0.206 -0.099 RESID 104 (I): 7.072 ----- -3.814 1.250 -1.720 -0.084 RESID 105 (A): -5.832 ----- 0.266 -1.426 -1.688 -0.677 RESID 106 (G): -3.171 ----- -1.716 -1.172 ----- -0.451 RESID 107 (T): -2.154 ----- 1.413 -1.641 -0.691 0.287 RESID 108 (T): -8.001 ----- -0.180 -1.185 -0.747 -0.553 RESID 109 (S): -4.371 ----- 0.848 -3.281 1.014 -0.860 RESID 110 (T): -1.117 ----- 0.246 -1.454 0.784 0.632 RESID 111 (L): -0.459 ----- -0.217 -1.191 -1.360 0.276 RESID 112 (Q): -2.651 ----- 1.676 0.020 -1.000 -0.644 RESID 113 (E): 1.618 ----- -1.167 -0.631 -0.781 -0.002 RESID 114 (Q): -1.136 ----- -0.432 0.174 -2.051 -0.139 RESID 115 (I): -1.602 ----- 1.405 0.125 -0.377 -0.089 RESID 116 (G): 3.037 ----- 0.404 -0.383 ----- -0.186 RESID 117 (W): -0.607 ----- -0.054 2.389 -2.272 0.349 RESID 118 (M): -0.986 ----- 0.185 0.435 0.827 0.173 RESID 119 (T): -2.878 ----- -1.450 -0.845 0.111 0.002 RESID 120 (H): 0.592 ----- ----- -0.325 -2.707 -0.620 RESID 121 (N): 0.980 ----- -1.225 -1.858 0.838 -1.066 RESID 123 (P): ----- ----- 1.248 0.931 -0.400 ----- RESID 124 (I): 0.732 ----- 1.522 1.504 -0.802 -0.426 RESID 125 (P): ----- ----- -0.200 0.384 -2.053 ----- RESID 126 (V): -2.729 ----- -0.629 -0.235 -0.845 0.933 RESID 127 (G): -1.823 ----- -0.921 -0.489 ----- -0.697 RESID 128 (E): -0.411 ----- 0.788 -1.158 -1.041 -0.078 RESID 129 (I): 1.439 ----- -1.121 -0.145 -0.519 0.058 RESID 130 (Y): -2.252 ----- 1.190 -4.007 -1.949 -0.448 RESID 131 (K): -2.513 ----- -1.178 0.222 -1.070 0.113 RESID 132 (R): -0.677 ----- 0.177 0.184 -1.306 -0.385 RESID 133 (W): 2.664 ----- -0.531 -0.900 0.210 0.267 RESID 134 (I): -0.667 ----- -0.067 -0.827 -0.588 0.455 RESID 135 (I): 1.529 ----- 0.361 0.339 -1.083 0.555 RESID 136 (L): 1.981 ----- 1.502 0.621 -0.431 -0.093 RESID 137 (G): 1.379 ----- -0.806 -0.117 ----- 0.073 RESID 138 (L): 0.750 ----- 0.271 -0.242 -0.509 1.063 RESID 139 (N): 0.112 ----- 0.127 -0.246 -0.008 0.221 RESID 140 (K): -0.355 ----- -0.265 0.158 -0.847 -0.101 RESID 141 (I): 0.285 ----- -0.091 -0.492 -0.779 -0.136 RESID 142 (V): 0.897 ----- 1.985 -0.329 -0.663 0.264 RESID 143 (R): -0.721 ----- -0.052 -0.444 -1.312 -0.474 RESID 144 (M): 2.322 ----- ----- 1.017 -0.950 0.045 RESID 150 (I): ----- ----- -1.878 -7.075 ----- ----- RESID 151 (L): 0.242 ----- 1.709 0.479 -2.003 0.172 RESID 152 (D): 0.359 ----- ----- 1.366 -3.909 -0.118 RESID 154 (R): ----- ----- 0.560 0.137 -1.440 ----- RESID 155 (Q): 1.781 ----- 2.076 -0.492 -3.031 -0.043 RESID 156 (G): 4.340 ----- -1.552 1.595 ----- 1.281 RESID 157 (P): ----- ----- -0.133 0.568 ----- ----- RESID 158 (K): -0.019 ----- -0.061 -1.517 -1.461 0.480 RESID 159 (E): 3.907 ----- -0.299 -0.533 0.686 -0.604 RESID 160 (P): ----- ----- 0.493 -0.176 -0.564 ----- RESID 161 (F): 3.338 ----- -0.116 0.190 -1.319 0.203 RESID 162 (R): -1.425 ----- 0.158 0.233 0.011 0.461 RESID 163 (D): -1.484 ----- 0.146 -0.286 -1.253 -0.848 RESID 164 (Y): 2.415 ----- -0.884 -2.281 -0.725 -0.161 RESID 165 (V): 1.337 ----- -0.064 -0.697 -0.535 0.233 RESID 166 (D): -1.030 ----- -0.048 -0.079 0.268 -0.322 RESID 167 (R): -0.567 ----- 0.424 0.340 -0.952 -0.145 RESID 168 (F): 3.335 ----- ----- 0.070 ----- 0.421 RESID 193 (N): ----- ----- 1.111 -1.034 -2.799 ----- RESID 194 (A): 2.436 ----- -0.509 -0.663 -1.753 -0.284 RESID 195 (N): 1.804 ----- -2.328 -0.773 -2.429 0.751 RESID 196 (P): ----- ----- 0.842 0.060 -0.577 ----- RESID 197 (D): -1.396 ----- 0.584 0.294 -0.039 -0.998 RESID 198 (C): -2.884 ----- 0.354 1.620 -0.962 -0.696 RESID 199 (K): 0.830 ----- -0.221 0.796 -0.943 0.907 RESID 200 (T): -1.962 ----- 0.040 0.132 -0.432 -0.044 RESID 201 (I): 1.940 ----- 0.525 -0.239 -0.547 -0.393 RESID 202 (L): -1.102 ----- 1.726 -0.637 -0.435 -0.080 RESID 203 (K): 0.630 ----- 1.259 0.335 -1.827 -0.071 RESID 204 (A): -0.514 ----- 1.229 1.167 -1.851 -0.306 RESID 205 (L): -1.355 ----- 0.658 1.840 -1.342 0.168 RESID 206 (G): -2.501 ----- -3.271 -0.217 ----- -1.063 RESID 207 (P): ----- ----- 0.615 -0.918 -1.160 ----- RESID 208 (G): 3.324 ----- 1.042 0.461 ----- 0.396 RESID 209 (A): -2.688 ----- -0.006 -0.357 -0.639 -0.648 RESID 210 (T): -1.892 ----- -0.477 -1.020 0.072 0.387 RESID 211 (L): 1.386 ----- 0.553 -0.599 -1.140 0.257 RESID 212 (E): -2.216 ----- 0.875 0.120 -0.971 -0.228 RESID 213 (E): 0.913 ----- 1.320 -0.266 -0.791 0.145 RESID 214 (M): 1.325 ----- -0.998 0.125 -0.447 0.011 RESID 215 (M): -2.270 ----- 1.499 0.489 -0.337 0.335 RESID 216 (T): 2.031 ----- -0.203 -0.180 -0.661 0.272 RESID 217 (A): -1.176 ----- 1.166 0.074 -0.528 -0.175 RESID 218 (C): -4.571 ----- 1.724 1.680 -0.815 -0.352 RESID 219 (Q): 0.992 ----- 0.069 1.064 -0.407 0.068 RESID 220 (G): -2.727 ----- 0.511 -0.379 ----- -0.069 DATA CS_STAT_INFO N RMS: 2.404 ppm Count: 168 Average Difference: 0.068 +/- 2.410 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.019 ppm Count: 179 Average Difference: -0.094 +/- 1.017 ppm DATA CS_STAT_INFO CA RMS: 1.127 ppm Count: 188 Average Difference: 0.305 +/- 1.087 ppm DATA CS_STAT_INFO CB RMS: 1.277 ppm Count: 164 Average Difference: 0.953 +/- 0.854 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 168 Average Difference: 0.004 +/- 0.458 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 118.268 3.529 RESID 2 (I): C 175.076 175.076 174.371 0.705 RESID 2 (I): CA 60.065 60.065 58.574 1.491 RESID 2 (I): CB 36.922 36.922 39.855 -2.933 RESID 2 (I): H 8.833 8.833 8.087 0.746 RESID 3 (V): N 123.386 123.386 124.080 -0.694 RESID 3 (V): C 173.600 173.600 174.008 -0.408 RESID 3 (V): CA 58.889 58.889 60.272 -1.383 RESID 3 (V): CB 34.329 34.329 36.304 -1.975 RESID 3 (V): H 8.866 8.866 8.971 -0.105 RESID 4 (Q): N 122.509 122.509 122.051 0.458 RESID 4 (Q): C 176.878 176.878 176.160 0.718 RESID 4 (Q): CA 54.598 54.598 54.479 0.119 RESID 4 (Q): CB 29.830 29.830 30.475 -0.645 RESID 4 (Q): H 8.295 8.295 8.490 -0.195 RESID 5 (N): N 124.919 124.919 123.109 1.810 RESID 5 (N): C 177.265 177.265 177.322 -0.057 RESID 5 (N): CA 50.735 50.735 53.444 -2.709 RESID 5 (N): CB 38.044 38.044 38.936 -0.892 RESID 5 (N): H 8.826 8.826 8.918 -0.092 RESID 6 (L): N 119.054 119.054 122.990 -3.936 RESID 6 (L): C 178.117 178.117 177.126 0.991 RESID 6 (L): CA 57.091 57.091 57.436 -0.345 RESID 6 (L): CB 40.486 40.486 41.495 -1.009 RESID 6 (L): H 8.122 8.122 8.667 -0.545 RESID 7 (Q): N 116.418 116.418 117.008 -0.590 RESID 7 (Q): C 176.219 176.219 176.203 0.016 RESID 7 (Q): CA 55.744 55.744 55.655 0.089 RESID 7 (Q): CB 27.704 27.704 28.369 -0.665 RESID 7 (Q): H 7.508 7.508 7.924 -0.416 RESID 8 (G): N 108.195 108.195 106.121 2.074 RESID 8 (G): C 174.173 174.173 173.598 0.575 RESID 8 (G): CA 44.989 44.989 44.951 0.038 RESID 8 (G): H 8.030 8.030 7.694 0.336 RESID 9 (Q): N 120.479 120.479 119.527 0.952 RESID 9 (Q): C 175.131 175.131 175.359 -0.228 RESID 9 (Q): CA 53.889 53.889 55.269 -1.380 RESID 9 (Q): CB 28.735 28.735 29.602 -0.867 RESID 9 (Q): H 7.856 7.856 8.016 -0.160 RESID 10 (M): N 121.290 121.290 124.304 -3.014 RESID 10 (M): C 175.928 175.928 175.692 0.236 RESID 10 (M): CA 53.759 53.759 55.343 -1.583 RESID 10 (M): CB 30.347 30.347 31.682 -1.335 RESID 10 (M): H 8.403 8.403 8.526 -0.123 RESID 11 (V): N 120.364 120.364 121.434 -1.070 RESID 11 (V): C 174.208 174.208 173.752 0.456 RESID 11 (V): CA 59.235 59.235 58.509 0.726 RESID 11 (V): CB 34.606 34.606 36.590 -1.984 RESID 11 (V): H 9.036 9.036 8.754 0.282 RESID 12 (H): N 121.877 121.877 123.490 -1.613 RESID 12 (H): CA 56.827 56.827 56.426 0.401 RESID 12 (H): CB 31.713 31.713 30.685 1.028 RESID 12 (H): H 8.642 8.642 8.697 -0.055 RESID 13 (Q): N 126.102 126.102 126.732 -0.630 RESID 13 (Q): C 173.703 173.703 174.364 -0.661 RESID 13 (Q): CA 53.626 53.626 54.352 -0.726 RESID 13 (Q): CB 31.524 31.524 30.866 0.657 RESID 13 (Q): H 7.905 7.905 7.973 -0.068 RESID 14 (A): N 125.798 125.798 126.266 -0.468 RESID 14 (A): C 178.115 178.115 177.865 0.250 RESID 14 (A): CA 51.739 51.739 52.260 -0.521 RESID 14 (A): CB 18.009 18.009 19.609 -1.600 RESID 14 (A): H 8.248 8.248 8.404 -0.156 RESID 15 (I): N 121.853 121.853 122.425 -0.572 RESID 15 (I): C 174.670 174.670 176.804 -2.134 RESID 15 (I): CA 61.604 61.604 61.094 0.510 RESID 15 (I): CB 37.613 37.613 37.360 0.253 RESID 15 (I): H 8.207 8.207 8.509 -0.302 RESID 16 (S): N 123.681 123.681 123.451 0.230 RESID 16 (S): C 174.298 174.298 174.195 0.103 RESID 16 (S): CA 55.823 55.823 57.385 -1.562 RESID 16 (S): CB 63.057 63.057 63.659 -0.602 RESID 16 (S): H 8.391 8.391 8.442 -0.051 RESID 17 (P): C 178.827 178.827 178.337 0.490 RESID 17 (P): CA 65.038 65.038 65.448 -0.410 RESID 17 (P): CB 31.142 31.142 31.873 -0.731 RESID 18 (R): N 116.467 116.467 117.256 -0.789 RESID 18 (R): C 179.351 179.351 178.629 0.722 RESID 18 (R): CA 58.853 58.853 59.864 -1.011 RESID 18 (R): CB 28.926 28.926 29.896 -0.970 RESID 18 (R): H 7.914 7.914 8.642 -0.728 RESID 19 (T): N 119.838 119.838 118.523 1.315 RESID 19 (T): C 175.796 175.796 176.466 -0.670 RESID 19 (T): CA 65.919 65.919 66.571 -0.652 RESID 19 (T): CB 67.762 67.762 68.627 -0.866 RESID 19 (T): H 7.620 7.620 7.343 0.277 RESID 20 (L): N 121.383 121.383 122.835 -1.452 RESID 20 (L): C 178.591 178.591 178.406 0.185 RESID 20 (L): CA 57.802 57.802 58.291 -0.489 RESID 20 (L): CB 40.426 40.426 41.877 -1.451 RESID 20 (L): H 7.963 7.963 8.492 -0.529 RESID 21 (N): N 116.284 116.284 117.657 -1.373 RESID 21 (N): C 177.526 177.526 177.647 -0.121 RESID 21 (N): CA 55.679 55.679 55.945 -0.266 RESID 21 (N): CB 37.657 37.657 38.148 -0.491 RESID 21 (N): H 8.518 8.518 8.349 0.169 RESID 22 (A): N 122.464 122.464 123.410 -0.946 RESID 22 (A): CA 54.486 54.486 55.192 -0.706 RESID 22 (A): CB 17.409 17.409 18.141 -0.732 RESID 22 (A): H 7.686 7.686 7.952 -0.266 RESID 23 (W): C 175.906 175.906 178.096 -2.190 RESID 23 (W): CA 58.118 58.118 60.008 -1.889 RESID 24 (V): N 118.364 118.364 119.500 -1.136 RESID 24 (V): C 178.306 178.306 177.475 0.831 RESID 24 (V): CA 66.121 66.121 65.798 0.323 RESID 24 (V): CB 30.675 30.675 31.806 -1.131 RESID 24 (V): H 8.211 8.211 8.209 0.002 RESID 25 (K): N 118.058 118.058 120.510 -2.452 RESID 25 (K): C 178.704 178.704 178.510 0.194 RESID 25 (K): CA 58.386 58.386 58.324 0.062 RESID 25 (K): CB 30.792 30.792 31.769 -0.977 RESID 25 (K): H 7.664 7.664 7.542 0.122 RESID 26 (V): C 177.469 177.469 177.948 -0.479 RESID 26 (V): CA 65.601 65.601 66.847 -1.246 RESID 27 (V): N 120.450 120.450 119.102 1.348 RESID 27 (V): C 179.017 179.017 177.774 1.243 RESID 27 (V): CA 65.332 65.332 66.271 -0.939 RESID 27 (V): H 7.267 7.267 7.361 -0.094 RESID 28 (E): N 120.013 120.013 119.095 0.918 RESID 28 (E): C 178.548 178.548 179.226 -0.678 RESID 28 (E): CA 58.829 58.829 59.285 -0.456 RESID 28 (E): CB 28.996 28.996 29.598 -0.602 RESID 28 (E): H 8.152 8.152 7.562 0.590 RESID 29 (E): N 116.341 116.341 117.266 -0.925 RESID 29 (E): C 178.425 178.425 178.440 -0.015 RESID 29 (E): CA 58.074 58.074 57.636 0.438 RESID 29 (E): CB 29.963 29.963 30.178 -0.215 RESID 29 (E): H 8.016 8.016 8.128 -0.112 RESID 30 (K): N 115.917 115.917 119.305 -3.388 RESID 30 (K): C 176.723 176.723 175.763 0.960 RESID 30 (K): CA 54.979 54.979 53.982 0.997 RESID 30 (K): CB 31.428 31.428 30.161 1.267 RESID 30 (K): H 8.305 8.305 8.301 0.004 RESID 31 (A): N 123.568 123.568 123.695 -0.127 RESID 31 (A): C 174.002 174.002 176.913 -2.911 RESID 31 (A): CA 52.659 52.659 54.462 -1.803 RESID 31 (A): CB 16.561 16.561 18.391 -1.830 RESID 31 (A): H 7.776 7.776 7.388 0.388 RESID 32 (F): N 113.734 113.734 115.814 -2.080 RESID 32 (F): C 174.655 174.655 174.808 -0.153 RESID 32 (F): CA 57.609 57.609 56.191 1.418 RESID 32 (F): CB 36.684 36.684 38.375 -1.691 RESID 32 (F): H 7.165 7.165 8.210 -1.045 RESID 33 (S): N 114.771 114.771 117.991 -3.220 RESID 33 (S): C 173.330 173.330 174.596 -1.266 RESID 33 (S): CA 56.575 56.575 55.657 0.918 RESID 33 (S): CB 62.710 62.710 64.222 -1.512 RESID 33 (S): H 7.103 7.103 7.506 -0.403 RESID 34 (P): C 178.587 178.587 178.045 0.542 RESID 34 (P): CA 65.758 65.758 65.199 0.559 RESID 34 (P): CB 30.853 30.853 31.693 -0.840 RESID 35 (E): N 116.146 116.146 117.717 -1.571 RESID 35 (E): C 177.344 177.344 178.669 -1.325 RESID 35 (E): CA 58.325 58.325 58.723 -0.398 RESID 35 (E): CB 28.896 28.896 28.955 -0.059 RESID 35 (E): H 8.524 8.524 7.823 0.701 RESID 36 (V): N 117.234 117.234 119.915 -2.681 RESID 36 (V): C 176.812 176.812 177.737 -0.925 RESID 36 (V): CA 64.662 64.662 66.115 -1.453 RESID 36 (V): CB 30.815 30.815 31.703 -0.888 RESID 36 (V): H 8.182 8.182 7.959 0.223 RESID 37 (I): N 119.576 119.576 120.440 -0.864 RESID 37 (I): C 175.364 175.364 174.963 0.401 RESID 37 (I): CA 67.294 67.294 67.111 0.184 RESID 37 (I): CB 34.073 34.073 35.547 -1.474 RESID 37 (I): H 7.438 7.438 7.526 -0.088 RESID 38 (P): C 180.208 180.208 178.919 1.289 RESID 38 (P): CA 64.949 64.949 66.021 -1.072 RESID 38 (P): CB 29.647 29.647 31.382 -1.735 RESID 39 (M): N 116.366 116.366 116.950 -0.584 RESID 39 (M): C 177.328 177.328 178.527 -1.199 RESID 39 (M): CA 57.774 57.774 57.618 0.156 RESID 39 (M): CB 31.107 31.107 31.799 -0.692 RESID 39 (M): H 7.018 7.018 7.576 -0.558 RESID 40 (F): N 120.980 120.980 121.194 -0.214 RESID 40 (F): C 178.739 178.739 177.608 1.131 RESID 40 (F): CA 61.458 61.458 61.458 0.000 RESID 40 (F): CB 37.615 37.615 38.785 -1.171 RESID 40 (F): H 8.748 8.748 9.026 -0.278 RESID 41 (S): N 114.837 114.837 114.946 -0.109 RESID 41 (S): C 175.784 175.784 176.227 -0.443 RESID 41 (S): CA 61.979 61.979 61.403 0.577 RESID 41 (S): H 8.327 8.327 8.082 0.245 RESID 42 (A): N 122.409 122.409 123.739 -1.330 RESID 42 (A): C 180.423 180.423 180.385 0.038 RESID 42 (A): CA 54.191 54.191 54.678 -0.487 RESID 42 (A): CB 17.418 17.418 18.692 -1.274 RESID 42 (A): H 7.703 7.703 7.505 0.198 RESID 43 (L): C 176.663 176.663 178.214 -1.551 RESID 43 (L): CA 55.701 55.701 56.854 -1.153 RESID 44 (S): N 109.630 109.630 112.164 -2.534 RESID 44 (S): C 174.789 174.789 173.364 1.425 RESID 44 (S): CA 57.060 57.060 57.275 -0.215 RESID 44 (S): CB 62.801 62.801 62.273 0.528 RESID 44 (S): H 7.083 7.083 7.515 -0.432 RESID 45 (E): N 125.573 125.573 122.636 2.937 RESID 45 (E): C 178.209 178.209 177.781 0.428 RESID 45 (E): CA 57.828 57.828 57.709 0.119 RESID 45 (E): CB 28.286 28.286 29.604 -1.318 RESID 45 (E): H 7.005 7.005 7.157 -0.152 RESID 46 (G): N 115.883 115.883 112.258 3.625 RESID 46 (G): C 174.335 174.335 173.731 0.604 RESID 46 (G): CA 45.438 45.438 45.254 0.184 RESID 46 (G): H 9.218 9.218 8.562 0.656 RESID 47 (A): N 120.289 120.289 124.802 -4.513 RESID 47 (A): C 178.457 178.457 177.211 1.246 RESID 47 (A): CA 52.699 52.699 52.054 0.645 RESID 47 (A): CB 19.300 19.300 19.452 -0.152 RESID 47 (A): H 7.425 7.425 7.485 -0.060 RESID 48 (T): N 109.456 109.456 115.998 -6.542 RESID 48 (T): C 174.625 174.625 174.758 -0.133 RESID 48 (T): CA 59.497 59.497 60.233 -0.736 RESID 48 (T): CB 68.913 68.913 68.508 0.405 RESID 48 (T): H 8.714 8.714 8.047 0.667 RESID 49 (P): C 176.943 176.943 178.467 -1.524 RESID 49 (P): CA 66.751 66.751 66.328 0.423 RESID 49 (P): CB 29.736 29.736 31.681 -1.946 RESID 50 (Q): N 116.430 116.430 117.391 -0.961 RESID 50 (Q): C 178.919 178.919 177.820 1.099 RESID 50 (Q): CA 59.693 59.693 59.033 0.660 RESID 50 (Q): CB 28.084 28.084 27.979 0.105 RESID 50 (Q): H 8.343 8.343 8.414 -0.071 RESID 51 (D): N 120.777 120.777 120.628 0.149 RESID 51 (D): C 178.224 178.224 179.085 -0.861 RESID 51 (D): CA 57.243 57.243 57.368 -0.125 RESID 51 (D): CB 40.659 40.659 40.541 0.118 RESID 51 (D): H 7.911 7.911 7.713 0.198 RESID 52 (L): N 120.348 120.348 119.031 1.317 RESID 52 (L): C 178.982 178.982 178.808 0.174 RESID 52 (L): CA 57.719 57.719 58.222 -0.503 RESID 52 (L): CB 39.370 39.370 41.813 -2.443 RESID 52 (L): H 8.047 8.047 8.368 -0.321 RESID 53 (N): N 118.184 118.184 117.353 0.831 RESID 53 (N): C 178.149 178.149 177.484 0.665 RESID 53 (N): CA 56.040 56.040 55.867 0.173 RESID 53 (N): CB 36.716 36.716 37.340 -0.624 RESID 53 (N): H 8.598 8.598 8.455 0.143 RESID 54 (T): N 120.221 120.221 118.425 1.796 RESID 54 (T): C 177.093 177.093 176.800 0.293 RESID 54 (T): CA 66.747 66.747 66.822 -0.075 RESID 54 (T): CB 67.605 67.605 68.634 -1.029 RESID 54 (T): H 8.376 8.376 8.007 0.369 RESID 55 (M): N 120.351 120.351 119.506 0.845 RESID 55 (M): C 179.471 179.471 178.652 0.819 RESID 55 (M): CA 59.922 59.922 57.194 2.728 RESID 55 (M): CB 32.091 32.091 31.512 0.578 RESID 55 (M): H 7.899 7.899 8.002 -0.103 RESID 56 (L): N 121.056 121.056 120.254 0.802 RESID 56 (L): C 178.977 178.977 179.586 -0.609 RESID 56 (L): CA 57.792 57.792 57.795 -0.003 RESID 56 (L): CB 40.223 40.223 41.308 -1.085 RESID 56 (L): H 8.531 8.531 8.059 0.472 RESID 57 (N): N 116.462 116.462 118.247 -1.785 RESID 57 (N): C 177.102 177.102 178.119 -1.017 RESID 57 (N): CA 54.773 54.773 56.434 -1.661 RESID 57 (N): CB 37.592 37.592 38.601 -1.009 RESID 57 (N): H 8.376 8.376 8.609 -0.233 RESID 58 (T): N 111.759 111.759 115.937 -4.178 RESID 58 (T): C 174.958 174.958 175.534 -0.576 RESID 58 (T): CA 63.640 63.640 65.424 -1.784 RESID 58 (T): CB 69.069 69.069 69.428 -0.359 RESID 58 (T): H 7.485 7.485 7.784 -0.299 RESID 59 (V): N 120.111 120.111 116.119 3.992 RESID 59 (V): C 175.994 175.994 176.126 -0.132 RESID 59 (V): CA 62.564 62.564 59.744 2.820 RESID 59 (V): CB 30.523 30.523 30.774 -0.251 RESID 59 (V): H 7.304 7.304 7.554 -0.250 RESID 60 (G): N 113.268 113.268 111.083 2.185 RESID 60 (G): C 174.472 174.472 175.229 -0.757 RESID 60 (G): CA 44.892 44.892 47.160 -2.268 RESID 60 (G): H 8.192 8.192 7.464 0.728 RESID 61 (G): N 108.982 108.982 107.918 1.064 RESID 61 (G): C 173.931 173.931 175.323 -1.392 RESID 61 (G): CA 44.891 44.891 45.854 -0.963 RESID 61 (G): H 8.208 8.208 8.256 -0.048 RESID 62 (H): N 119.366 119.366 122.232 -2.866 RESID 62 (H): CA 55.375 55.375 55.742 -0.367 RESID 62 (H): CB 28.338 28.338 27.847 0.491 RESID 62 (H): H 8.250 8.250 7.625 0.625 RESID 63 (Q): N 120.109 120.109 124.260 -4.151 RESID 63 (Q): C 178.616 178.616 177.523 1.093 RESID 63 (Q): CA 60.120 60.120 59.689 0.431 RESID 63 (Q): CB 27.520 27.520 28.882 -1.362 RESID 63 (Q): H 8.314 8.314 7.932 0.382 RESID 64 (A): N 122.074 122.074 122.037 0.037 RESID 64 (A): C 180.645 180.645 178.915 1.730 RESID 64 (A): CA 54.781 54.781 54.792 -0.011 RESID 64 (A): CB 16.830 16.830 18.005 -1.175 RESID 64 (A): H 8.641 8.641 8.448 0.193 RESID 65 (A): N 122.037 122.037 120.659 1.378 RESID 65 (A): C 179.165 179.165 178.973 0.192 RESID 65 (A): CA 54.300 54.300 54.694 -0.394 RESID 65 (A): CB 17.403 17.403 18.325 -0.922 RESID 65 (A): H 7.947 7.947 7.894 0.053 RESID 66 (M): N 115.905 115.905 119.070 -3.165 RESID 66 (M): C 179.427 179.427 178.115 1.312 RESID 66 (M): CA 56.210 56.210 58.176 -1.966 RESID 66 (M): CB 29.680 29.680 31.930 -2.250 RESID 66 (M): H 8.328 8.328 8.477 -0.149 RESID 67 (Q): N 120.620 120.620 119.326 1.294 RESID 67 (Q): C 178.381 178.381 178.339 0.042 RESID 67 (Q): CA 58.494 58.494 59.195 -0.701 RESID 67 (Q): CB 26.902 26.902 28.621 -1.719 RESID 67 (Q): H 8.177 8.177 8.166 0.011 RESID 68 (M): N 119.708 119.708 118.724 0.984 RESID 68 (M): C 179.669 179.669 178.910 0.759 RESID 68 (M): CA 58.422 58.422 59.429 -1.007 RESID 68 (M): CB 31.717 31.717 32.685 -0.968 RESID 68 (M): H 7.565 7.565 7.699 -0.134 RESID 69 (L): N 123.233 123.233 119.849 3.384 RESID 69 (L): C 178.454 178.454 178.798 -0.344 RESID 69 (L): CA 58.509 58.509 57.971 0.538 RESID 69 (L): CB 40.712 40.712 41.246 -0.534 RESID 69 (L): H 8.292 8.292 8.396 -0.103 RESID 70 (K): N 119.545 119.545 120.424 -0.879 RESID 70 (K): C 178.891 178.891 178.709 0.182 RESID 70 (K): CA 59.369 59.369 60.348 -0.979 RESID 70 (K): CB 30.800 30.800 32.316 -1.516 RESID 70 (K): H 8.309 8.309 8.388 -0.079 RESID 71 (E): N 119.052 119.052 118.027 1.025 RESID 71 (E): C 179.463 179.463 179.525 -0.062 RESID 71 (E): CA 59.085 59.085 59.295 -0.211 RESID 71 (E): CB 28.395 28.395 29.574 -1.179 RESID 71 (E): H 8.167 8.167 7.953 0.214 RESID 72 (T): N 117.959 117.959 116.693 1.266 RESID 72 (T): C 175.916 175.916 176.360 -0.444 RESID 72 (T): CA 66.929 66.929 67.220 -0.291 RESID 72 (T): CB 68.245 68.245 68.717 -0.472 RESID 72 (T): H 7.798 7.798 7.711 0.087 RESID 73 (I): N 122.304 122.304 121.941 0.363 RESID 73 (I): C 176.862 176.862 177.564 -0.702 RESID 73 (I): CA 65.578 65.578 65.745 -0.166 RESID 73 (I): CB 37.005 37.005 37.787 -0.782 RESID 73 (I): H 8.264 8.264 8.681 -0.417 RESID 74 (N): N 116.969 116.969 118.689 -1.720 RESID 74 (N): C 178.642 178.642 177.191 1.451 RESID 74 (N): CA 55.608 55.608 56.841 -1.233 RESID 74 (N): CB 36.993 36.993 38.138 -1.145 RESID 74 (N): H 8.168 8.168 8.644 -0.476 RESID 75 (E): N 122.119 122.119 121.122 0.997 RESID 75 (E): C 179.549 179.549 178.811 0.738 RESID 75 (E): CA 58.922 58.922 59.044 -0.122 RESID 75 (E): CB 28.408 28.408 29.373 -0.965 RESID 75 (E): H 7.917 7.917 7.905 0.012 RESID 76 (E): N 120.864 120.864 118.878 1.986 RESID 76 (E): C 179.419 179.419 178.519 0.900 RESID 76 (E): CA 57.666 57.666 58.391 -0.725 RESID 76 (E): CB 26.090 26.090 28.364 -2.274 RESID 76 (E): H 8.093 8.093 8.160 -0.067 RESID 77 (A): N 124.313 124.313 121.317 2.996 RESID 77 (A): C 178.886 178.886 179.573 -0.687 RESID 77 (A): CA 54.409 54.409 54.857 -0.448 RESID 77 (A): CB 16.646 16.646 17.973 -1.327 RESID 77 (A): H 8.252 8.252 7.952 0.300 RESID 78 (A): N 119.677 119.677 120.571 -0.894 RESID 78 (A): C 181.363 181.363 179.712 1.651 RESID 78 (A): CA 54.216 54.216 54.922 -0.707 RESID 78 (A): CB 16.780 16.780 18.236 -1.456 RESID 78 (A): H 7.448 7.448 7.720 -0.272 RESID 79 (E): N 121.439 121.439 119.815 1.624 RESID 79 (E): C 178.435 178.435 178.077 0.358 RESID 79 (E): CA 58.108 58.108 58.492 -0.384 RESID 79 (E): CB 28.086 28.086 29.395 -1.309 RESID 79 (E): H 7.703 7.703 7.657 0.046 RESID 80 (W): N 121.542 121.542 121.376 0.166 RESID 80 (W): C 179.638 179.638 178.148 1.490 RESID 80 (W): CA 61.332 61.332 60.514 0.818 RESID 80 (W): CB 28.839 28.839 29.594 -0.755 RESID 80 (W): H 8.403 8.403 8.601 -0.198 RESID 81 (D): N 120.032 120.032 119.079 0.953 RESID 81 (D): C 178.560 178.560 178.132 0.428 RESID 81 (D): CA 57.136 57.136 57.224 -0.088 RESID 81 (D): CB 38.998 38.998 40.881 -1.883 RESID 81 (D): H 8.160 8.160 8.150 0.010 RESID 82 (R): N 121.010 121.010 119.017 1.993 RESID 82 (R): C 178.218 178.218 178.140 0.078 RESID 82 (R): CA 58.773 58.773 58.238 0.535 RESID 82 (R): CB 29.634 29.634 30.024 -0.390 RESID 82 (R): H 7.773 7.773 7.397 0.376 RESID 83 (L): N 117.073 117.073 115.108 1.965 RESID 83 (L): C 176.303 176.303 176.627 -0.324 RESID 83 (L): CA 54.728 54.728 56.202 -1.474 RESID 83 (L): CB 41.595 41.595 42.372 -0.777 RESID 83 (L): H 7.524 7.524 7.717 -0.193 RESID 84 (H): N 117.332 117.332 115.687 1.645 RESID 84 (H): CA 52.667 52.667 53.116 -0.449 RESID 84 (H): CB 26.492 26.492 28.802 -2.310 RESID 84 (H): H 7.605 7.605 7.827 -0.222 RESID 85 (P): C 177.121 177.121 176.303 0.818 RESID 85 (P): CA 62.693 62.693 62.378 0.315 RESID 85 (P): CB 30.970 30.970 32.321 -1.351 RESID 86 (V): N 121.026 121.026 121.766 -0.740 RESID 86 (V): C 176.285 176.285 174.910 1.375 RESID 86 (V): CA 61.702 61.702 62.757 -1.055 RESID 86 (V): CB 31.980 31.980 32.394 -0.414 RESID 86 (V): H 8.128 8.128 8.205 -0.077 RESID 87 (H): N 125.331 125.331 126.420 -1.089 RESID 87 (H): CA 55.413 55.413 55.498 -0.085 RESID 87 (H): CB 29.192 29.192 30.629 -1.437 RESID 87 (H): H 8.764 8.764 8.550 0.214 RESID 88 (A): N 127.669 127.669 127.810 -0.141 RESID 88 (A): C 177.486 177.486 177.604 -0.118 RESID 88 (A): CA 51.838 51.838 52.710 -0.872 RESID 88 (A): CB 18.382 18.382 19.159 -0.777 RESID 88 (A): H 8.390 8.390 8.597 -0.207 RESID 89 (G): N 109.329 109.329 108.858 0.471 RESID 89 (G): C 171.236 171.236 172.918 -1.682 RESID 89 (G): CA 43.948 43.948 44.133 -0.185 RESID 89 (G): H 7.941 7.941 8.192 -0.251 RESID 90 (P): C 176.958 176.958 176.232 0.726 RESID 90 (P): CA 62.511 62.511 62.979 -0.468 RESID 90 (P): CB 31.228 31.228 32.597 -1.369 RESID 91 (I): N 122.182 122.182 116.824 5.358 RESID 91 (I): C 175.783 175.783 175.848 -0.065 RESID 91 (I): CA 59.715 59.715 60.031 -0.316 RESID 91 (I): CB 37.690 37.690 38.930 -1.240 RESID 91 (I): H 8.241 8.241 7.960 0.281 RESID 92 (A): N 130.752 130.752 129.672 1.080 RESID 92 (A): C 175.049 175.049 177.117 -2.068 RESID 92 (A): CA 50.053 50.053 50.917 -0.864 RESID 92 (A): CB 17.025 17.025 18.297 -1.272 RESID 92 (A): H 8.263 8.263 8.917 -0.654 RESID 93 (P): C 178.175 178.175 177.241 0.934 RESID 93 (P): CA 63.531 63.531 64.595 -1.064 RESID 93 (P): CB 30.598 30.598 31.829 -1.231 RESID 94 (G): N 112.274 112.274 103.941 8.333 RESID 94 (G): C 174.269 174.269 173.944 0.325 RESID 94 (G): CA 44.950 44.950 45.047 -0.097 RESID 94 (G): H 8.613 8.613 8.477 0.136 RESID 95 (Q): N 120.049 120.049 119.202 0.847 RESID 95 (Q): C 175.195 175.195 174.885 0.310 RESID 95 (Q): CA 54.181 54.181 54.862 -0.681 RESID 95 (Q): CB 28.964 28.964 31.928 -2.964 RESID 95 (Q): H 7.788 7.788 7.947 -0.159 RESID 96 (M): N 121.542 121.542 120.935 0.607 RESID 96 (M): C 176.075 176.075 175.362 0.713 RESID 96 (M): CA 54.302 54.302 54.775 -0.473 RESID 96 (M): CB 33.487 33.487 35.015 -1.528 RESID 96 (M): H 8.414 8.414 8.495 -0.081 RESID 97 (R): N 123.895 123.895 126.406 -2.511 RESID 97 (R): C 174.886 174.886 175.911 -1.025 RESID 97 (R): CA 54.851 54.851 56.367 -1.516 RESID 97 (R): CB 29.102 29.102 31.250 -2.148 RESID 97 (R): H 8.668 8.668 8.632 0.036 RESID 98 (E): N 123.454 123.454 124.887 -1.433 RESID 98 (E): C 174.698 174.698 175.209 -0.511 RESID 98 (E): CA 53.934 53.934 54.806 -0.872 RESID 98 (E): CB 28.870 28.870 29.764 -0.894 RESID 98 (E): H 8.640 8.640 8.738 -0.098 RESID 99 (P): C 177.310 177.310 176.483 0.827 RESID 99 (P): CA 62.255 62.255 62.062 0.193 RESID 100 (R): N 122.249 122.249 120.894 1.355 RESID 100 (R): C 178.541 178.541 178.545 -0.004 RESID 100 (R): CA 52.791 52.791 54.636 -1.845 RESID 100 (R): CB 29.651 29.651 31.765 -2.115 RESID 100 (R): H 9.705 9.705 8.434 1.272 RESID 101 (G): N 117.171 117.171 108.854 8.317 RESID 101 (G): C 176.082 176.082 175.985 0.097 RESID 101 (G): CA 47.978 47.978 47.553 0.425 RESID 101 (G): H 11.576 11.576 9.247 2.329 RESID 102 (S): N 115.107 115.107 115.998 -0.891 RESID 102 (S): C 176.928 176.928 176.076 0.852 RESID 102 (S): CA 60.505 60.505 61.373 -0.868 RESID 102 (S): CB 61.273 61.273 62.422 -1.149 RESID 102 (S): H 9.200 9.200 8.472 0.728 RESID 103 (D): N 123.327 123.327 123.328 -0.001 RESID 103 (D): C 179.792 179.792 178.024 1.768 RESID 103 (D): CA 56.436 56.436 57.107 -0.671 RESID 103 (D): CB 40.660 40.660 40.467 0.193 RESID 103 (D): H 7.313 7.313 7.415 -0.102 RESID 104 (I): N 126.089 126.089 119.021 7.068 RESID 104 (I): C 172.708 172.708 176.529 -3.821 RESID 104 (I): CA 65.268 65.268 64.025 1.243 RESID 104 (I): CB 35.733 35.733 37.451 -1.718 RESID 104 (I): H 7.376 7.376 7.461 -0.085 RESID 105 (A): N 112.574 112.574 118.415 -5.841 RESID 105 (A): C 177.245 177.245 176.983 0.262 RESID 105 (A): CA 50.158 50.158 51.595 -1.437 RESID 105 (A): CB 17.583 17.583 19.270 -1.687 RESID 105 (A): H 6.905 6.905 7.582 -0.677 RESID 106 (G): N 102.545 102.545 105.704 -3.159 RESID 106 (G): C 173.806 173.806 175.524 -1.718 RESID 106 (G): CA 44.935 44.935 46.110 -1.175 RESID 106 (G): H 6.901 6.901 7.353 -0.452 RESID 107 (T): N 113.545 113.545 115.695 -2.150 RESID 107 (T): C 176.994 176.994 175.580 1.414 RESID 107 (T): CA 63.491 63.491 65.131 -1.640 RESID 107 (T): CB 68.163 68.163 68.857 -0.694 RESID 107 (T): H 8.167 8.167 7.885 0.282 RESID 108 (T): N 106.587 106.587 114.599 -8.012 RESID 108 (T): C 173.286 173.286 173.467 -0.181 RESID 108 (T): CA 60.644 60.644 61.831 -1.187 RESID 108 (T): CB 68.841 68.841 69.588 -0.747 RESID 108 (T): H 7.078 7.078 7.633 -0.555 RESID 109 (S): N 112.545 112.545 116.909 -4.364 RESID 109 (S): C 174.072 174.072 173.217 0.855 RESID 109 (S): CA 53.759 53.759 57.035 -3.276 RESID 109 (S): CB 65.925 65.925 64.913 1.012 RESID 109 (S): H 7.063 7.063 7.926 -0.863 RESID 110 (T): N 113.000 113.000 114.120 -1.120 RESID 110 (T): C 175.876 175.876 175.619 0.257 RESID 110 (T): CA 59.109 59.109 60.554 -1.445 RESID 110 (T): CB 70.769 70.769 69.976 0.793 RESID 110 (T): H 8.787 8.787 8.142 0.645 RESID 111 (L): N 122.955 122.955 123.403 -0.448 RESID 111 (L): C 178.190 178.190 178.402 -0.212 RESID 111 (L): CA 57.509 57.509 58.694 -1.185 RESID 111 (L): CB 39.984 39.984 41.342 -1.358 RESID 111 (L): H 8.744 8.744 8.463 0.281 RESID 112 (Q): N 116.038 116.038 118.676 -2.638 RESID 112 (Q): C 179.694 179.694 178.004 1.690 RESID 112 (Q): CA 59.104 59.104 59.071 0.033 RESID 112 (Q): CB 26.831 26.831 27.819 -0.988 RESID 112 (Q): H 8.087 8.087 8.724 -0.637 RESID 113 (E): N 121.141 121.141 119.501 1.640 RESID 113 (E): C 177.739 177.739 178.851 -1.112 RESID 113 (E): CA 58.363 58.363 58.937 -0.574 RESID 113 (E): CB 28.268 28.268 28.994 -0.726 RESID 113 (E): H 7.597 7.597 7.582 0.015 RESID 114 (Q): N 118.191 118.191 119.300 -1.109 RESID 114 (Q): C 178.242 178.242 178.668 -0.426 RESID 114 (Q): CA 59.584 59.584 59.397 0.187 RESID 114 (Q): CB 26.944 26.944 28.991 -2.047 RESID 114 (Q): H 7.939 7.939 8.059 -0.120 RESID 115 (I): N 118.450 118.450 120.047 -1.597 RESID 115 (I): C 179.560 179.560 178.147 1.413 RESID 115 (I): CA 65.128 65.128 65.000 0.128 RESID 115 (I): CB 37.374 37.374 37.747 -0.373 RESID 115 (I): H 8.568 8.568 8.651 -0.083 RESID 116 (G): N 111.333 111.333 108.289 3.044 RESID 116 (G): C 176.068 176.068 175.658 0.410 RESID 116 (G): CA 46.753 46.753 47.136 -0.383 RESID 116 (G): H 8.096 8.096 8.269 -0.173 RESID 117 (W): N 121.898 121.898 122.407 -0.509 RESID 117 (W): C 178.922 178.922 178.984 -0.062 RESID 117 (W): CA 61.621 61.621 59.081 2.541 RESID 117 (W): CB 26.857 26.857 29.092 -2.235 RESID 117 (W): H 8.209 8.209 7.832 0.377 RESID 118 (M): N 116.542 116.542 117.594 -1.052 RESID 118 (M): C 177.388 177.388 177.194 0.194 RESID 118 (M): CA 59.236 59.236 58.806 0.430 RESID 118 (M): CB 33.926 33.926 33.085 0.841 RESID 118 (M): H 8.444 8.444 8.271 0.173 RESID 119 (T): N 105.059 105.059 107.940 -2.881 RESID 119 (T): C 173.698 173.698 175.156 -1.458 RESID 119 (T): CA 60.733 60.733 61.579 -0.846 RESID 119 (T): CB 69.513 69.513 69.409 0.104 RESID 119 (T): H 7.846 7.846 7.843 0.003 RESID 120 (H): N 123.771 123.771 123.179 0.592 RESID 120 (H): CA 56.833 56.833 57.148 -0.315 RESID 120 (H): CB 28.064 28.064 30.770 -2.706 RESID 120 (H): H 7.164 7.164 7.783 -0.619 RESID 121 (N): N 119.903 119.903 118.900 1.003 RESID 121 (N): C 172.676 172.676 173.900 -1.224 RESID 121 (N): CA 48.856 48.856 50.719 -1.863 RESID 121 (N): CB 39.097 39.097 38.266 0.831 RESID 121 (N): H 7.343 7.343 8.411 -1.068 RESID 123 (P): C 177.534 177.534 176.282 1.252 RESID 123 (P): CA 63.741 63.741 62.806 0.935 RESID 123 (P): CB 31.775 31.775 32.175 -0.400 RESID 124 (I): N 122.849 122.849 122.097 0.752 RESID 124 (I): C 176.283 176.283 174.757 1.526 RESID 124 (I): CA 58.730 58.730 57.220 1.510 RESID 124 (I): CB 37.233 37.233 38.018 -0.785 RESID 124 (I): H 8.169 8.169 8.591 -0.422 RESID 125 (P): C 176.868 176.868 177.072 -0.204 RESID 125 (P): CA 62.385 62.385 62.001 0.384 RESID 125 (P): CB 27.782 27.782 29.836 -2.054 RESID 126 (V): N 116.294 116.294 119.031 -2.737 RESID 126 (V): C 176.590 176.590 177.230 -0.640 RESID 126 (V): CA 65.363 65.363 65.607 -0.244 RESID 126 (V): CB 29.835 29.835 30.693 -0.858 RESID 126 (V): H 8.970 8.970 8.041 0.929 RESID 127 (G): N 106.447 106.447 108.260 -1.813 RESID 127 (G): C 174.703 174.703 175.624 -0.921 RESID 127 (G): CA 46.749 46.749 47.242 -0.493 RESID 127 (G): H 7.652 7.652 8.354 -0.702 RESID 128 (E): N 121.623 121.623 122.043 -0.420 RESID 128 (E): C 179.564 179.564 178.781 0.783 RESID 128 (E): CA 57.803 57.803 58.962 -1.159 RESID 128 (E): CB 28.431 28.431 29.475 -1.044 RESID 128 (E): H 7.487 7.487 7.568 -0.081 RESID 129 (I): N 121.512 121.512 120.077 1.435 RESID 129 (I): C 176.160 176.160 177.305 -1.145 RESID 129 (I): CA 64.812 64.812 64.957 -0.145 RESID 129 (I): CB 37.048 37.048 37.573 -0.525 RESID 129 (I): H 7.989 7.989 7.937 0.052 RESID 130 (Y): N 117.173 117.173 119.450 -2.277 RESID 130 (Y): C 178.253 178.253 177.082 1.171 RESID 130 (Y): CA 55.781 55.781 59.812 -4.031 RESID 130 (Y): CB 35.821 35.821 37.788 -1.967 RESID 130 (Y): H 7.165 7.165 7.626 -0.461 RESID 131 (K): N 116.783 116.783 119.336 -2.553 RESID 131 (K): C 177.704 177.704 178.912 -1.208 RESID 131 (K): CA 59.987 59.987 59.759 0.228 RESID 131 (K): CB 31.065 31.065 32.126 -1.061 RESID 131 (K): H 7.893 7.893 7.787 0.106 RESID 132 (R): N 118.109 118.109 118.998 -0.889 RESID 132 (R): C 179.163 179.163 178.986 0.177 RESID 132 (R): CA 59.443 59.443 59.369 0.074 RESID 132 (R): CB 28.311 28.311 29.699 -1.388 RESID 132 (R): H 7.444 7.444 7.815 -0.371 RESID 133 (W): N 122.208 122.208 119.523 2.685 RESID 133 (W): C 178.412 178.412 178.962 -0.550 RESID 133 (W): CA 57.982 57.982 58.961 -0.979 RESID 133 (W): CB 28.473 28.473 28.292 0.181 RESID 133 (W): H 7.848 7.848 7.591 0.257 RESID 134 (I): N 119.377 119.377 120.036 -0.659 RESID 134 (I): C 178.229 178.229 178.295 -0.066 RESID 134 (I): CA 64.967 64.967 65.804 -0.837 RESID 134 (I): CB 36.899 36.899 37.491 -0.592 RESID 134 (I): H 8.366 8.366 7.920 0.446 RESID 135 (I): N 121.583 121.583 120.055 1.528 RESID 135 (I): C 178.458 178.458 178.101 0.357 RESID 135 (I): CA 65.759 65.759 65.421 0.338 RESID 135 (I): CB 36.560 36.560 37.651 -1.091 RESID 135 (I): H 8.721 8.721 8.174 0.547 RESID 136 (L): N 122.910 122.910 120.937 1.973 RESID 136 (L): C 180.667 180.667 179.164 1.503 RESID 136 (L): CA 58.390 58.390 57.771 0.619 RESID 136 (L): CB 40.278 40.278 40.709 -0.431 RESID 136 (L): H 8.195 8.195 8.290 -0.095 RESID 137 (G): N 108.295 108.295 106.914 1.381 RESID 137 (G): C 175.559 175.559 176.367 -0.808 RESID 137 (G): CA 47.061 47.061 47.176 -0.115 RESID 137 (G): H 8.105 8.105 8.032 0.073 RESID 138 (L): N 123.082 123.082 122.333 0.749 RESID 138 (L): C 178.850 178.850 178.595 0.255 RESID 138 (L): CA 57.568 57.568 57.827 -0.258 RESID 138 (L): CB 40.986 40.986 41.510 -0.523 RESID 138 (L): H 9.333 9.333 8.276 1.057 RESID 139 (N): N 117.938 117.938 117.829 0.109 RESID 139 (N): C 177.742 177.742 177.624 0.118 RESID 139 (N): CA 56.583 56.583 56.835 -0.252 RESID 139 (N): CB 38.574 38.574 38.587 -0.013 RESID 139 (N): H 8.607 8.607 8.385 0.222 RESID 140 (K): N 119.634 119.634 119.984 -0.350 RESID 140 (K): C 178.941 178.941 179.192 -0.251 RESID 140 (K): CA 59.532 59.532 59.377 0.155 RESID 140 (K): CB 31.590 31.590 32.434 -0.844 RESID 140 (K): H 7.489 7.489 7.591 -0.102 RESID 141 (I): N 120.495 120.495 120.207 0.288 RESID 141 (I): C 178.242 178.242 178.321 -0.079 RESID 141 (I): CA 64.715 64.715 65.195 -0.480 RESID 141 (I): CB 37.361 37.361 38.159 -0.798 RESID 141 (I): H 7.820 7.820 7.956 -0.136 RESID 142 (V): N 118.963 118.963 118.942 0.021 RESID 142 (V): C 178.837 178.837 177.389 1.448 RESID 142 (V): CA 65.102 65.102 65.524 -0.422 RESID 142 (V): CB 30.802 30.802 31.488 -0.686 RESID 142 (V): H 8.420 8.420 8.208 0.212 RESID 143 (R): N 118.110 118.110 118.992 -0.882 RESID 143 (R): C 177.905 177.905 178.209 -0.304 RESID 143 (R): CA 58.020 58.020 58.770 -0.750 RESID 143 (R): CB 29.103 29.103 30.409 -1.306 RESID 143 (R): H 7.513 7.513 7.907 -0.394 RESID 144 (M): N 118.063 118.063 115.798 2.265 RESID 144 (M): CA 57.002 57.002 57.012 -0.010 RESID 144 (M): CB 31.937 31.937 33.408 -1.471 RESID 144 (M): H 7.708 7.708 7.588 0.120 RESID 150 (I): C 175.950 175.950 177.637 -1.687 RESID 150 (I): CA 54.937 54.937 64.578 -9.641 RESID 151 (L): N 121.739 121.739 121.254 0.485 RESID 151 (L): C 179.081 179.081 177.226 1.855 RESID 151 (L): CA 57.887 57.887 57.533 0.354 RESID 151 (L): CB 40.276 40.276 42.159 -1.883 RESID 151 (L): H 8.088 8.088 8.267 -0.179 RESID 152 (D): N 116.919 116.919 116.885 0.034 RESID 152 (D): CA 54.733 54.733 53.377 1.356 RESID 152 (D): CB 37.577 37.577 41.409 -3.832 RESID 152 (D): H 8.280 8.280 7.852 0.428 RESID 154 (R): C 175.767 175.767 175.264 0.503 RESID 154 (R): CA 53.765 53.765 53.648 0.117 RESID 154 (R): CB 31.828 31.828 33.303 -1.475 RESID 155 (Q): N 127.597 127.597 125.705 1.892 RESID 155 (Q): C 177.138 177.138 175.081 2.057 RESID 155 (Q): CA 55.402 55.402 55.913 -0.511 RESID 155 (Q): CB 26.369 26.369 29.413 -3.044 RESID 155 (Q): H 7.702 7.702 7.750 -0.048 RESID 156 (G): N 116.971 116.971 112.672 4.299 RESID 156 (G): C 173.487 173.487 175.050 -1.563 RESID 156 (G): CA 44.620 44.620 43.046 1.574 RESID 156 (G): H 9.766 9.766 8.501 1.265 RESID 157 (P): C 177.024 177.024 177.164 -0.140 RESID 157 (P): CA 65.236 65.236 64.672 0.564 RESID 158 (K): N 115.398 115.398 115.437 -0.039 RESID 158 (K): C 175.647 175.647 175.715 -0.068 RESID 158 (K): CA 53.552 53.552 55.080 -1.528 RESID 158 (K): CB 31.288 31.288 32.755 -1.467 RESID 158 (K): H 8.449 8.449 7.982 0.467 RESID 159 (E): N 126.015 126.015 122.117 3.898 RESID 159 (E): C 174.613 174.613 174.920 -0.307 RESID 159 (E): CA 53.094 53.094 53.640 -0.546 RESID 159 (E): CB 30.960 30.960 30.289 0.671 RESID 159 (E): H 6.965 6.965 7.579 -0.614 RESID 160 (P): C 177.549 177.549 177.057 0.492 RESID 160 (P): CA 62.981 62.981 63.161 -0.180 RESID 160 (P): CB 31.569 31.569 32.136 -0.567 RESID 161 (F): N 128.330 128.330 125.002 3.328 RESID 161 (F): C 176.802 176.802 176.921 -0.119 RESID 161 (F): CA 62.509 62.509 62.319 0.190 RESID 161 (F): CB 38.425 38.425 39.746 -1.321 RESID 161 (F): H 9.365 9.365 9.165 0.200 RESID 162 (R): N 115.935 115.935 117.359 -1.424 RESID 162 (R): C 177.306 177.306 177.161 0.145 RESID 162 (R): CA 59.309 59.309 59.071 0.238 RESID 162 (R): CB 28.973 28.973 28.954 0.019 RESID 162 (R): H 8.955 8.955 8.498 0.457 RESID 163 (D): N 119.341 119.341 120.843 -1.502 RESID 163 (D): C 178.200 178.200 178.062 0.138 RESID 163 (D): CA 56.673 56.673 56.961 -0.288 RESID 163 (D): CB 39.404 39.404 40.666 -1.262 RESID 163 (D): H 6.915 6.915 7.765 -0.850 RESID 164 (Y): N 124.517 124.517 122.107 2.410 RESID 164 (Y): C 176.010 176.010 176.902 -0.892 RESID 164 (Y): CA 59.022 59.022 61.313 -2.291 RESID 164 (Y): CB 37.334 37.334 38.068 -0.734 RESID 164 (Y): H 7.449 7.449 7.615 -0.166 RESID 165 (V): N 120.308 120.308 118.971 1.337 RESID 165 (V): C 177.809 177.809 177.873 -0.064 RESID 165 (V): CA 66.119 66.119 66.821 -0.702 RESID 165 (V): CB 30.516 30.516 31.056 -0.540 RESID 165 (V): H 8.233 8.233 8.007 0.227 RESID 166 (D): N 118.556 118.556 119.587 -1.031 RESID 166 (D): C 178.967 178.967 179.018 -0.051 RESID 166 (D): CA 57.397 57.397 57.475 -0.078 RESID 166 (D): CB 40.402 40.402 40.127 0.275 RESID 166 (D): H 7.477 7.477 7.803 -0.326 RESID 167 (R): N 119.305 119.305 119.880 -0.575 RESID 167 (R): C 179.130 179.130 178.710 0.420 RESID 167 (R): CA 59.632 59.632 59.293 0.339 RESID 167 (R): CB 29.301 29.301 30.261 -0.960 RESID 167 (R): H 7.763 7.763 7.914 -0.151 RESID 168 (F): N 124.615 124.615 121.299 3.316 RESID 168 (F): CA 61.879 61.879 61.807 0.072 RESID 168 (F): H 8.964 8.964 8.548 0.416 RESID 193 (N): C 175.073 175.073 173.954 1.119 RESID 193 (N): CA 52.412 52.412 53.411 -0.999 RESID 193 (N): CB 37.527 37.527 40.285 -2.757 RESID 194 (A): N 124.930 124.930 122.460 2.470 RESID 194 (A): C 175.707 175.707 176.099 -0.392 RESID 194 (A): CA 51.299 51.299 51.968 -0.669 RESID 194 (A): CB 17.885 17.885 19.651 -1.766 RESID 194 (A): H 7.170 7.170 7.456 -0.286 RESID 195 (N): N 119.594 119.594 117.754 1.840 RESID 195 (N): C 172.979 172.979 175.325 -2.346 RESID 195 (N): CA 50.967 50.967 51.796 -0.829 RESID 195 (N): CB 34.808 34.808 37.259 -2.451 RESID 195 (N): H 8.983 8.983 8.213 0.770 RESID 196 (P): C 178.957 178.957 178.124 0.833 RESID 196 (P): CA 66.313 66.313 66.260 0.053 RESID 196 (P): CB 31.188 31.188 31.767 -0.579 RESID 197 (D): N 115.874 115.874 117.244 -1.370 RESID 197 (D): C 179.114 179.114 178.524 0.590 RESID 197 (D): CA 56.882 56.882 56.590 0.292 RESID 197 (D): CB 40.320 40.320 40.363 -0.043 RESID 197 (D): H 7.625 7.625 8.631 -1.006 RESID 198 (C): N 116.924 116.924 119.793 -2.869 RESID 198 (C): C 176.465 176.465 176.115 0.350 RESID 198 (C): CA 63.169 63.169 61.545 1.624 RESID 198 (C): CB 27.167 27.167 28.128 -0.961 RESID 198 (C): H 8.464 8.464 9.131 -0.667 RESID 199 (K): N 122.133 122.133 121.309 0.824 RESID 199 (K): C 178.115 178.115 178.334 -0.219 RESID 199 (K): CA 60.964 60.964 60.168 0.796 RESID 199 (K): CB 31.361 31.361 32.302 -0.941 RESID 199 (K): H 9.412 9.412 8.507 0.905 RESID 200 (T): N 113.262 113.262 115.230 -1.968 RESID 200 (T): C 176.415 176.415 176.376 0.039 RESID 200 (T): CA 66.219 66.219 66.088 0.131 RESID 200 (T): CB 68.297 68.297 68.729 -0.432 RESID 200 (T): H 7.494 7.494 7.539 -0.045 RESID 201 (I): N 122.732 122.732 120.794 1.938 RESID 201 (I): C 178.415 178.415 177.892 0.523 RESID 201 (I): CA 63.967 63.967 64.206 -0.239 RESID 201 (I): CB 37.242 37.242 37.789 -0.548 RESID 201 (I): H 6.728 6.728 7.122 -0.394 RESID 202 (L): N 119.251 119.251 120.349 -1.098 RESID 202 (L): C 180.658 180.658 178.931 1.727 RESID 202 (L): CA 57.064 57.064 57.702 -0.638 RESID 202 (L): CB 40.987 40.987 41.422 -0.435 RESID 202 (L): H 8.385 8.385 8.465 -0.080 RESID 203 (K): N 119.240 119.240 118.618 0.622 RESID 203 (K): C 178.347 178.347 177.088 1.259 RESID 203 (K): CA 58.297 58.297 57.965 0.332 RESID 203 (K): CB 30.704 30.704 32.529 -1.825 RESID 203 (K): H 8.395 8.395 8.467 -0.072 RESID 204 (A): N 120.584 120.584 121.103 -0.519 RESID 204 (A): C 178.811 178.811 177.582 1.229 RESID 204 (A): CA 52.939 52.939 51.773 1.166 RESID 204 (A): CB 17.462 17.462 19.313 -1.851 RESID 204 (A): H 7.115 7.115 7.422 -0.307 RESID 205 (L): N 118.684 118.684 120.045 -1.361 RESID 205 (L): C 178.468 178.468 177.810 0.658 RESID 205 (L): CA 55.890 55.890 54.051 1.839 RESID 205 (L): CB 41.404 41.404 42.753 -1.349 RESID 205 (L): H 7.352 7.352 7.185 0.167 RESID 206 (G): N 104.984 104.984 107.487 -2.503 RESID 206 (G): C 171.732 171.732 175.002 -3.270 RESID 206 (G): CA 43.912 43.912 44.130 -0.218 RESID 206 (G): H 7.381 7.381 8.444 -1.063 RESID 207 (P): C 178.227 178.227 177.612 0.615 RESID 207 (P): CA 63.017 63.017 63.935 -0.918 RESID 207 (P): CB 30.945 30.945 32.105 -1.159 RESID 208 (G): N 110.320 110.320 106.997 3.323 RESID 208 (G): C 174.622 174.622 173.581 1.041 RESID 208 (G): CA 44.911 44.911 44.450 0.461 RESID 208 (G): H 8.686 8.686 8.291 0.395 RESID 209 (A): N 123.707 123.707 126.395 -2.688 RESID 209 (A): C 177.737 177.737 177.741 -0.004 RESID 209 (A): CA 52.003 52.003 52.361 -0.358 RESID 209 (A): CB 18.744 18.744 19.383 -0.639 RESID 209 (A): H 7.150 7.150 7.798 -0.648 RESID 210 (T): N 113.619 113.619 115.507 -1.888 RESID 210 (T): C 175.876 175.876 176.353 -0.477 RESID 210 (T): CA 60.024 60.024 61.042 -1.018 RESID 210 (T): CB 70.901 70.901 70.824 0.077 RESID 210 (T): H 8.527 8.527 8.141 0.386 RESID 211 (L): N 122.955 122.955 121.572 1.383 RESID 211 (L): C 179.156 179.156 178.616 0.540 RESID 211 (L): CA 57.708 57.708 58.304 -0.597 RESID 211 (L): CB 40.105 40.105 41.245 -1.140 RESID 211 (L): H 8.744 8.744 8.488 0.256 RESID 212 (E): N 117.895 117.895 120.105 -2.210 RESID 212 (E): C 179.562 179.562 178.689 0.873 RESID 212 (E): CA 59.890 59.890 59.771 0.119 RESID 212 (E): CB 28.175 28.175 29.147 -0.972 RESID 212 (E): H 8.475 8.475 8.706 -0.231 RESID 213 (E): N 120.952 120.952 120.046 0.906 RESID 213 (E): C 180.145 180.145 178.832 1.313 RESID 213 (E): CA 58.972 58.972 59.240 -0.268 RESID 213 (E): CB 28.702 28.702 29.492 -0.790 RESID 213 (E): H 7.697 7.697 7.548 0.149 RESID 214 (M): N 120.336 120.336 118.994 1.342 RESID 214 (M): C 177.479 177.479 178.475 -0.996 RESID 214 (M): CA 59.799 59.799 59.675 0.124 RESID 214 (M): CB 32.189 32.189 32.639 -0.451 RESID 214 (M): H 8.425 8.425 8.415 0.010 RESID 215 (M): N 117.288 117.288 119.595 -2.307 RESID 215 (M): C 179.727 179.727 178.210 1.517 RESID 215 (M): CA 58.940 58.940 58.424 0.516 RESID 215 (M): CB 31.779 31.779 32.089 -0.310 RESID 215 (M): H 8.724 8.724 8.389 0.335 RESID 216 (T): N 117.071 117.071 115.085 1.986 RESID 216 (T): C 176.723 176.723 176.932 -0.209 RESID 216 (T): CA 66.075 66.075 66.250 -0.175 RESID 216 (T): CB 68.086 68.086 68.743 -0.657 RESID 216 (T): H 8.249 8.249 7.978 0.271 RESID 217 (A): N 123.326 123.326 124.506 -1.180 RESID 217 (A): C 179.598 179.598 178.433 1.165 RESID 217 (A): CA 54.428 54.428 54.355 0.073 RESID 217 (A): CB 18.026 18.026 18.554 -0.528 RESID 217 (A): H 7.888 7.888 8.064 -0.176 RESID 218 (C): N 111.345 111.345 115.926 -4.581 RESID 218 (C): C 175.569 175.569 173.848 1.721 RESID 218 (C): CA 59.945 59.945 58.269 1.676 RESID 218 (C): CB 27.627 27.627 28.447 -0.820 RESID 218 (C): H 7.323 7.323 7.676 -0.353 RESID 219 (Q): N 122.489 122.489 121.507 0.982 RESID 219 (Q): C 176.515 176.515 176.444 0.071 RESID 219 (Q): CA 57.867 57.867 56.813 1.054 RESID 219 (Q): CB 27.685 27.685 28.105 -0.420 RESID 219 (Q): H 7.449 7.449 7.382 0.067 RESID 220 (G): N 109.961 109.961 112.699 -2.738 RESID 220 (G): C 174.537 174.537 174.028 0.509 RESID 220 (G): CA 44.908 44.908 45.288 -0.380 RESID 220 (G): H 8.537 8.537 8.609 -0.072 N HA C CA CB H RESID 3 (V): -0.694 ----- -0.408 -1.383 -1.975 -0.105 RESID 4 (Q): 0.458 ----- 0.718 0.119 -0.645 -0.195 RESID 5 (N): 1.810 ----- -0.057 -2.709 -0.892 -0.092 RESID 6 (L): -3.936 ----- 0.991 -0.345 -1.009 -0.545 RESID 7 (Q): -0.590 ----- 0.016 0.089 -0.665 -0.416 RESID 8 (G): 2.074 ----- 0.575 0.038 ----- 0.336 RESID 9 (Q): 0.952 ----- -0.228 -1.380 -0.867 -0.160 RESID 10 (M): -3.014 ----- 0.236 -1.583 -1.335 -0.123 RESID 11 (V): -1.070 ----- 0.456 0.726 -1.984 0.282 RESID 12 (H): -1.613 ----- ----- 0.401 1.028 -0.055 RESID 13 (Q): -0.630 ----- -0.661 -0.726 0.657 -0.068 RESID 14 (A): -0.468 ----- 0.250 -0.521 -1.600 -0.156 RESID 15 (I): -0.572 ----- -2.134 0.510 0.253 -0.302 RESID 16 (S): 0.230 ----- 0.103 -1.562 -0.602 -0.051 RESID 17 (P): ----- ----- 0.490 -0.410 -0.731 ----- RESID 18 (R): -0.789 ----- 0.722 -1.011 -0.970 -0.728 RESID 19 (T): 1.315 ----- -0.670 -0.652 -0.866 0.277 RESID 20 (L): -1.452 ----- 0.185 -0.489 -1.451 -0.529 RESID 21 (N): -1.373 ----- -0.121 -0.266 -0.491 0.169 RESID 22 (A): -0.946 ----- ----- -0.706 -0.732 -0.266 RESID 23 (W): ----- ----- -2.190 -1.889 ----- ----- RESID 24 (V): -1.136 ----- 0.831 0.323 -1.131 0.002 RESID 25 (K): -2.452 ----- 0.194 0.062 -0.977 0.122 RESID 26 (V): ----- ----- -0.479 -1.246 ----- ----- RESID 27 (V): 1.348 ----- 1.243 -0.939 ----- -0.094 RESID 28 (E): 0.918 ----- -0.678 -0.456 -0.602 0.590 RESID 29 (E): -0.925 ----- -0.015 0.438 -0.215 -0.112 RESID 30 (K): -3.388 ----- 0.960 0.997 1.267 0.004 RESID 31 (A): -0.127 ----- -2.911 -1.803 -1.830 0.388 RESID 32 (F): -2.080 ----- -0.153 1.418 -1.691 -1.045 RESID 33 (S): -3.220 ----- -1.266 0.918 -1.512 -0.403 RESID 34 (P): ----- ----- 0.542 0.559 -0.840 ----- RESID 35 (E): -1.571 ----- -1.325 -0.398 -0.059 0.701 RESID 36 (V): -2.681 ----- -0.925 -1.453 -0.888 0.223 RESID 37 (I): -0.864 ----- 0.401 0.184 -1.474 -0.088 RESID 38 (P): ----- ----- 1.289 -1.072 -1.735 ----- RESID 39 (M): -0.584 ----- -1.199 0.156 -0.692 -0.558 RESID 40 (F): -0.214 ----- 1.131 0.000 -1.171 -0.278 RESID 41 (S): -0.109 ----- -0.443 0.577 ----- 0.245 RESID 42 (A): -1.330 ----- 0.038 -0.487 -1.274 0.198 RESID 43 (L): ----- ----- -1.551 -1.153 ----- ----- RESID 44 (S): -2.534 ----- 1.425 -0.215 0.528 -0.432 RESID 45 (E): 2.937 ----- 0.428 0.119 -1.318 -0.152 RESID 46 (G): 3.625 ----- 0.604 0.184 ----- 0.656 RESID 47 (A): -4.513 ----- 1.246 0.645 -0.152 -0.060 RESID 48 (T): -6.542 ----- -0.133 -0.736 0.405 0.667 RESID 49 (P): ----- ----- -1.524 0.423 -1.946 ----- RESID 50 (Q): -0.961 ----- 1.099 0.660 0.105 -0.071 RESID 51 (D): 0.149 ----- -0.861 -0.125 0.118 0.198 RESID 52 (L): 1.317 ----- 0.174 -0.503 -2.443 -0.321 RESID 53 (N): 0.831 ----- 0.665 0.173 -0.624 0.143 RESID 54 (T): 1.796 ----- 0.293 -0.075 -1.029 0.369 RESID 55 (M): 0.845 ----- 0.819 2.728 0.578 -0.103 RESID 56 (L): 0.802 ----- -0.609 -0.003 -1.085 0.472 RESID 57 (N): -1.785 ----- -1.017 -1.661 -1.009 -0.233 RESID 58 (T): -4.178 ----- -0.576 -1.784 -0.359 -0.299 RESID 59 (V): 3.992 ----- -0.132 2.820 -0.251 -0.250 RESID 60 (G): 2.185 ----- -0.757 -2.268 ----- 0.728 RESID 61 (G): 1.064 ----- -1.392 -0.963 ----- -0.048 RESID 62 (H): -2.866 ----- ----- -0.367 0.491 0.625 RESID 63 (Q): -4.151 ----- 1.093 0.431 -1.362 0.382 RESID 64 (A): 0.037 ----- 1.730 -0.011 -1.175 0.193 RESID 65 (A): 1.378 ----- 0.192 -0.394 -0.922 0.053 RESID 66 (M): -3.165 ----- 1.312 -1.966 -2.250 -0.149 RESID 67 (Q): 1.294 ----- 0.042 -0.701 -1.719 0.011 RESID 68 (M): 0.984 ----- 0.759 -1.007 -0.968 -0.134 RESID 69 (L): 3.384 ----- -0.344 0.538 -0.534 -0.103 RESID 70 (K): -0.879 ----- 0.182 -0.979 -1.516 -0.079 RESID 71 (E): 1.025 ----- -0.062 -0.211 -1.179 0.214 RESID 72 (T): 1.266 ----- -0.444 -0.291 -0.472 0.087 RESID 73 (I): 0.363 ----- -0.702 -0.166 -0.782 -0.417 RESID 74 (N): -1.720 ----- 1.451 -1.233 -1.145 -0.476 RESID 75 (E): 0.997 ----- 0.738 -0.122 -0.965 0.012 RESID 76 (E): 1.986 ----- 0.900 -0.725 -2.274 -0.067 RESID 77 (A): 2.996 ----- -0.687 -0.448 -1.327 0.300 RESID 78 (A): -0.894 ----- 1.651 -0.707 -1.456 -0.272 RESID 79 (E): 1.624 ----- 0.358 -0.384 -1.309 0.046 RESID 80 (W): 0.166 ----- 1.490 0.818 -0.755 -0.198 RESID 81 (D): 0.953 ----- 0.428 -0.088 -1.883 0.010 RESID 82 (R): 1.993 ----- 0.078 0.535 -0.390 0.376 RESID 83 (L): 1.965 ----- -0.324 -1.474 -0.777 -0.193 RESID 84 (H): 1.645 ----- ----- -0.449 -2.310 -0.222 RESID 85 (P): ----- ----- 0.818 0.315 -1.351 ----- RESID 86 (V): -0.740 ----- 1.375 -1.055 -0.414 -0.077 RESID 87 (H): -1.089 ----- ----- -0.085 -1.437 0.214 RESID 88 (A): -0.141 ----- -0.118 -0.872 -0.777 -0.207 RESID 89 (G): 0.471 ----- -1.682 -0.185 ----- -0.251 RESID 90 (P): ----- ----- 0.726 -0.468 -1.369 ----- RESID 91 (I): 5.358 ----- -0.065 -0.316 -1.240 0.281 RESID 92 (A): 1.080 ----- -2.068 -0.864 -1.272 -0.654 RESID 93 (P): ----- ----- 0.934 -1.064 -1.231 ----- RESID 94 (G): 8.333 ----- 0.325 -0.097 ----- 0.136 RESID 95 (Q): 0.847 ----- 0.310 -0.681 -2.964 -0.159 RESID 96 (M): 0.607 ----- 0.713 -0.473 -1.528 -0.081 RESID 97 (R): -2.511 ----- -1.025 -1.516 -2.148 0.036 RESID 98 (E): -1.433 ----- -0.511 -0.872 -0.894 -0.098 RESID 99 (P): ----- ----- 0.827 0.193 ----- ----- RESID 100 (R): 1.355 ----- -0.004 -1.845 -2.115 1.272 RESID 101 (G): 8.317 ----- 0.097 0.425 ----- 2.329 RESID 102 (S): -0.891 ----- 0.852 -0.868 -1.149 0.728 RESID 103 (D): -0.001 ----- 1.768 -0.671 0.193 -0.102 RESID 104 (I): 7.068 ----- -3.821 1.243 -1.718 -0.085 RESID 105 (A): -5.841 ----- 0.262 -1.437 -1.687 -0.677 RESID 106 (G): -3.159 ----- -1.718 -1.175 ----- -0.452 RESID 107 (T): -2.150 ----- 1.414 -1.640 -0.694 0.282 RESID 108 (T): -8.012 ----- -0.181 -1.187 -0.747 -0.555 RESID 109 (S): -4.364 ----- 0.855 -3.276 1.012 -0.863 RESID 110 (T): -1.120 ----- 0.257 -1.445 0.793 0.645 RESID 111 (L): -0.448 ----- -0.212 -1.185 -1.358 0.281 RESID 112 (Q): -2.638 ----- 1.690 0.033 -0.988 -0.637 RESID 113 (E): 1.640 ----- -1.112 -0.574 -0.726 0.015 RESID 114 (Q): -1.109 ----- -0.426 0.187 -2.047 -0.120 RESID 115 (I): -1.597 ----- 1.413 0.128 -0.373 -0.083 RESID 116 (G): 3.044 ----- 0.410 -0.383 ----- -0.173 RESID 117 (W): -0.509 ----- -0.062 2.541 -2.235 0.377 RESID 118 (M): -1.052 ----- 0.194 0.430 0.841 0.173 RESID 119 (T): -2.881 ----- -1.458 -0.846 0.104 0.003 RESID 120 (H): 0.592 ----- ----- -0.315 -2.706 -0.619 RESID 121 (N): 1.003 ----- -1.224 -1.863 0.831 -1.068 RESID 123 (P): ----- ----- 1.252 0.935 -0.400 ----- RESID 124 (I): 0.752 ----- 1.526 1.510 -0.785 -0.422 RESID 125 (P): ----- ----- -0.204 0.384 -2.054 ----- RESID 126 (V): -2.737 ----- -0.640 -0.244 -0.858 0.929 RESID 127 (G): -1.813 ----- -0.921 -0.493 ----- -0.702 RESID 128 (E): -0.420 ----- 0.783 -1.159 -1.044 -0.081 RESID 129 (I): 1.435 ----- -1.145 -0.145 -0.525 0.052 RESID 130 (Y): -2.277 ----- 1.171 -4.031 -1.967 -0.461 RESID 131 (K): -2.553 ----- -1.208 0.228 -1.061 0.106 RESID 132 (R): -0.889 ----- 0.177 0.074 -1.388 -0.371 RESID 133 (W): 2.685 ----- -0.550 -0.979 0.181 0.257 RESID 134 (I): -0.659 ----- -0.066 -0.837 -0.592 0.446 RESID 135 (I): 1.528 ----- 0.357 0.338 -1.091 0.547 RESID 136 (L): 1.973 ----- 1.503 0.619 -0.431 -0.095 RESID 137 (G): 1.381 ----- -0.808 -0.115 ----- 0.073 RESID 138 (L): 0.749 ----- 0.255 -0.258 -0.523 1.057 RESID 139 (N): 0.109 ----- 0.118 -0.252 -0.013 0.222 RESID 140 (K): -0.350 ----- -0.251 0.155 -0.844 -0.102 RESID 141 (I): 0.288 ----- -0.079 -0.480 -0.798 -0.136 RESID 142 (V): 0.021 ----- 1.448 -0.422 -0.686 0.212 RESID 143 (R): -0.882 ----- -0.304 -0.750 -1.306 -0.394 RESID 144 (M): 2.265 ----- ----- -0.010 -1.471 0.120 RESID 150 (I): ----- ----- -1.687 -9.641 ----- ----- RESID 151 (L): 0.485 ----- 1.855 0.354 -1.883 -0.179 RESID 152 (D): 0.034 ----- ----- 1.356 -3.832 0.428 RESID 154 (R): ----- ----- 0.503 0.117 -1.475 ----- RESID 155 (Q): 1.892 ----- 2.057 -0.511 -3.044 -0.048 RESID 156 (G): 4.299 ----- -1.563 1.574 ----- 1.265 RESID 157 (P): ----- ----- -0.140 0.564 ----- ----- RESID 158 (K): -0.039 ----- -0.068 -1.528 -1.467 0.467 RESID 159 (E): 3.898 ----- -0.307 -0.546 0.671 -0.614 RESID 160 (P): ----- ----- 0.492 -0.180 -0.567 ----- RESID 161 (F): 3.328 ----- -0.119 0.190 -1.321 0.200 RESID 162 (R): -1.424 ----- 0.145 0.238 0.019 0.457 RESID 163 (D): -1.502 ----- 0.138 -0.288 -1.262 -0.850 RESID 164 (Y): 2.410 ----- -0.892 -2.291 -0.734 -0.166 RESID 165 (V): 1.337 ----- -0.064 -0.702 -0.540 0.227 RESID 166 (D): -1.031 ----- -0.051 -0.078 0.275 -0.326 RESID 167 (R): -0.575 ----- 0.420 0.339 -0.960 -0.151 RESID 168 (F): 3.316 ----- ----- 0.072 ----- 0.416 RESID 193 (N): ----- ----- 1.119 -0.999 -2.757 ----- RESID 194 (A): 2.470 ----- -0.392 -0.669 -1.766 -0.286 RESID 195 (N): 1.840 ----- -2.346 -0.829 -2.451 0.770 RESID 196 (P): ----- ----- 0.833 0.053 -0.579 ----- RESID 197 (D): -1.370 ----- 0.590 0.292 -0.043 -1.006 RESID 198 (C): -2.869 ----- 0.350 1.624 -0.961 -0.667 RESID 199 (K): 0.824 ----- -0.219 0.796 -0.941 0.905 RESID 200 (T): -1.968 ----- 0.039 0.131 -0.432 -0.045 RESID 201 (I): 1.938 ----- 0.523 -0.239 -0.548 -0.394 RESID 202 (L): -1.098 ----- 1.727 -0.638 -0.435 -0.080 RESID 203 (K): 0.622 ----- 1.259 0.332 -1.825 -0.072 RESID 204 (A): -0.519 ----- 1.229 1.166 -1.851 -0.307 RESID 205 (L): -1.361 ----- 0.658 1.839 -1.349 0.167 RESID 206 (G): -2.503 ----- -3.270 -0.218 ----- -1.063 RESID 207 (P): ----- ----- 0.615 -0.918 -1.159 ----- RESID 208 (G): 3.323 ----- 1.041 0.461 ----- 0.395 RESID 209 (A): -2.688 ----- -0.004 -0.358 -0.639 -0.648 RESID 210 (T): -1.888 ----- -0.477 -1.018 0.077 0.386 RESID 211 (L): 1.383 ----- 0.540 -0.597 -1.140 0.256 RESID 212 (E): -2.210 ----- 0.873 0.119 -0.972 -0.231 RESID 213 (E): 0.906 ----- 1.313 -0.268 -0.790 0.149 RESID 214 (M): 1.342 ----- -0.996 0.124 -0.451 0.010 RESID 215 (M): -2.307 ----- 1.517 0.516 -0.310 0.335 RESID 216 (T): 1.986 ----- -0.209 -0.175 -0.657 0.271 RESID 217 (A): -1.180 ----- 1.165 0.073 -0.528 -0.176 RESID 218 (C): -4.581 ----- 1.721 1.676 -0.820 -0.353 RESID 219 (Q): 0.982 ----- 0.071 1.054 -0.420 0.067 RESID 220 (G): -2.738 ----- 0.509 -0.380 ----- -0.072 DATA CS_STAT_INFO N RMS: 2.399 ppm Count: 168 Average Difference: 0.074 +/- 2.405 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.017 ppm Count: 179 Average Difference: -0.093 +/- 1.015 ppm DATA CS_STAT_INFO CA RMS: 1.224 ppm Count: 188 Average Difference: 0.326 +/- 1.183 ppm DATA CS_STAT_INFO CB RMS: 1.281 ppm Count: 164 Average Difference: 0.957 +/- 0.854 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 168 Average Difference: 0.002 +/- 0.459 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 119.759 2.038 RESID 2 (I): C 175.076 175.076 175.786 -0.710 RESID 2 (I): CA 60.065 60.065 60.219 -0.154 RESID 2 (I): CB 36.922 36.922 40.821 -3.899 RESID 2 (I): H 8.833 8.833 8.116 0.717 RESID 3 (V): N 123.386 123.386 124.519 -1.133 RESID 3 (V): C 173.600 173.600 173.894 -0.294 RESID 3 (V): CA 58.889 58.889 60.012 -1.123 RESID 3 (V): CB 34.329 34.329 36.336 -2.007 RESID 3 (V): H 8.866 8.866 9.104 -0.238 RESID 4 (Q): N 122.509 122.509 121.357 1.152 RESID 4 (Q): C 176.878 176.878 175.495 1.383 RESID 4 (Q): CA 54.598 54.598 54.009 0.589 RESID 4 (Q): CB 29.830 29.830 29.443 0.387 RESID 4 (Q): H 8.295 8.295 8.449 -0.154 RESID 5 (N): N 124.919 124.919 121.037 3.882 RESID 5 (N): C 177.265 177.265 177.519 -0.254 RESID 5 (N): CA 50.735 50.735 52.904 -2.169 RESID 5 (N): CB 38.044 38.044 39.553 -1.509 RESID 5 (N): H 8.826 8.826 8.865 -0.039 RESID 6 (L): N 119.054 119.054 123.564 -4.510 RESID 6 (L): C 178.117 178.117 177.958 0.159 RESID 6 (L): CA 57.091 57.091 57.228 -0.137 RESID 6 (L): CB 40.486 40.486 41.310 -0.825 RESID 6 (L): H 8.122 8.122 8.672 -0.550 RESID 7 (Q): N 116.418 116.418 117.288 -0.870 RESID 7 (Q): C 176.219 176.219 176.308 -0.089 RESID 7 (Q): CA 55.744 55.744 55.663 0.081 RESID 7 (Q): CB 27.704 27.704 28.915 -1.211 RESID 7 (Q): H 7.508 7.508 8.322 -0.814 RESID 8 (G): N 108.195 108.195 106.179 2.016 RESID 8 (G): C 174.173 174.173 173.927 0.246 RESID 8 (G): CA 44.989 44.989 45.162 -0.173 RESID 8 (G): H 8.030 8.030 7.581 0.449 RESID 9 (Q): N 120.479 120.479 119.204 1.275 RESID 9 (Q): C 175.131 175.131 175.552 -0.421 RESID 9 (Q): CA 53.889 53.889 55.080 -1.191 RESID 9 (Q): CB 28.735 28.735 29.215 -0.480 RESID 9 (Q): H 7.856 7.856 8.027 -0.171 RESID 10 (M): N 121.290 121.290 122.995 -1.705 RESID 10 (M): C 175.928 175.928 176.047 -0.119 RESID 10 (M): CA 53.759 53.759 54.420 -0.661 RESID 10 (M): CB 30.347 30.347 31.170 -0.823 RESID 10 (M): H 8.403 8.403 8.603 -0.200 RESID 11 (V): N 120.364 120.364 122.935 -2.571 RESID 11 (V): C 174.208 174.208 174.530 -0.322 RESID 11 (V): CA 59.235 59.235 60.010 -0.775 RESID 11 (V): CB 34.606 34.606 35.706 -1.100 RESID 11 (V): H 9.036 9.036 9.052 -0.016 RESID 12 (H): N 121.877 121.877 122.000 -0.123 RESID 12 (H): CA 56.827 56.827 55.256 1.571 RESID 12 (H): CB 31.713 31.713 31.177 0.536 RESID 12 (H): H 8.642 8.642 8.542 0.100 RESID 13 (Q): N 126.102 126.102 127.110 -1.008 RESID 13 (Q): C 173.703 173.703 173.902 -0.199 RESID 13 (Q): CA 53.626 53.626 54.201 -0.575 RESID 13 (Q): CB 31.524 31.524 30.914 0.610 RESID 13 (Q): H 7.905 7.905 7.764 0.141 RESID 14 (A): N 125.798 125.798 126.976 -1.178 RESID 14 (A): C 178.115 178.115 177.980 0.135 RESID 14 (A): CA 51.739 51.739 52.059 -0.320 RESID 14 (A): CB 18.009 18.009 19.668 -1.659 RESID 14 (A): H 8.248 8.248 8.212 0.036 RESID 15 (I): N 121.853 121.853 118.454 3.399 RESID 15 (I): C 174.670 174.670 176.031 -1.361 RESID 15 (I): CA 61.604 61.604 61.500 0.104 RESID 15 (I): CB 37.613 37.613 38.082 -0.469 RESID 15 (I): H 8.207 8.207 8.380 -0.173 RESID 16 (S): N 123.681 123.681 122.312 1.369 RESID 16 (S): C 174.298 174.298 174.496 -0.198 RESID 16 (S): CA 55.823 55.823 57.171 -1.348 RESID 16 (S): CB 63.057 63.057 63.467 -0.410 RESID 16 (S): H 8.391 8.391 8.418 -0.027 RESID 17 (P): C 178.827 178.827 177.986 0.841 RESID 17 (P): CA 65.038 65.038 65.309 -0.271 RESID 17 (P): CB 31.142 31.142 31.758 -0.616 RESID 18 (R): N 116.467 116.467 116.244 0.223 RESID 18 (R): C 179.351 179.351 178.057 1.294 RESID 18 (R): CA 58.853 58.853 59.423 -0.570 RESID 18 (R): CB 28.926 28.926 29.187 -0.261 RESID 18 (R): H 7.914 7.914 8.572 -0.658 RESID 19 (T): N 119.838 119.838 118.183 1.655 RESID 19 (T): C 175.796 175.796 176.490 -0.694 RESID 19 (T): CA 65.919 65.919 66.525 -0.605 RESID 19 (T): CB 67.762 67.762 68.443 -0.681 RESID 19 (T): H 7.620 7.620 7.285 0.335 RESID 20 (L): N 121.383 121.383 122.936 -1.553 RESID 20 (L): C 178.591 178.591 178.617 -0.026 RESID 20 (L): CA 57.802 57.802 58.247 -0.445 RESID 20 (L): CB 40.426 40.426 42.001 -1.575 RESID 20 (L): H 7.963 7.963 8.574 -0.611 RESID 21 (N): N 116.284 116.284 117.595 -1.311 RESID 21 (N): C 177.526 177.526 177.504 0.022 RESID 21 (N): CA 55.679 55.679 56.266 -0.587 RESID 21 (N): CB 37.657 37.657 38.353 -0.696 RESID 21 (N): H 8.518 8.518 8.349 0.169 RESID 22 (A): N 122.464 122.464 123.370 -0.906 RESID 22 (A): CA 54.486 54.486 55.137 -0.651 RESID 22 (A): CB 17.409 17.409 18.090 -0.681 RESID 22 (A): H 7.686 7.686 7.980 -0.294 RESID 23 (W): C 175.906 175.906 178.114 -2.208 RESID 23 (W): CA 58.118 58.118 60.147 -2.029 RESID 24 (V): N 118.364 118.364 118.489 -0.125 RESID 24 (V): C 178.306 178.306 177.816 0.490 RESID 24 (V): CA 66.121 66.121 65.972 0.149 RESID 24 (V): CB 30.675 30.675 31.100 -0.425 RESID 24 (V): H 8.211 8.211 8.049 0.162 RESID 25 (K): N 118.058 118.058 121.277 -3.219 RESID 25 (K): C 178.704 178.704 178.613 0.091 RESID 25 (K): CA 58.386 58.386 59.474 -1.088 RESID 25 (K): CB 30.792 30.792 32.378 -1.586 RESID 25 (K): H 7.664 7.664 7.540 0.124 RESID 26 (V): C 177.469 177.469 178.021 -0.552 RESID 26 (V): CA 65.601 65.601 66.768 -1.167 RESID 27 (V): N 120.450 120.450 119.436 1.014 RESID 27 (V): C 179.017 179.017 177.677 1.340 RESID 27 (V): CA 65.332 65.332 66.303 -0.971 RESID 27 (V): H 7.267 7.267 7.391 -0.124 RESID 28 (E): N 120.013 120.013 118.731 1.282 RESID 28 (E): C 178.548 178.548 179.172 -0.624 RESID 28 (E): CA 58.829 58.829 59.008 -0.179 RESID 28 (E): CB 28.996 28.996 29.388 -0.392 RESID 28 (E): H 8.152 8.152 7.510 0.642 RESID 29 (E): N 116.341 116.341 118.483 -2.142 RESID 29 (E): C 178.425 178.425 178.823 -0.398 RESID 29 (E): CA 58.074 58.074 58.056 0.018 RESID 29 (E): CB 29.963 29.963 30.222 -0.259 RESID 29 (E): H 8.016 8.016 8.101 -0.085 RESID 30 (K): N 115.917 115.917 119.866 -3.949 RESID 30 (K): C 176.723 176.723 175.658 1.065 RESID 30 (K): CA 54.979 54.979 54.067 0.912 RESID 30 (K): CB 31.428 31.428 30.136 1.292 RESID 30 (K): H 8.305 8.305 8.315 -0.010 RESID 31 (A): N 123.568 123.568 123.325 0.243 RESID 31 (A): C 174.002 174.002 176.737 -2.735 RESID 31 (A): CA 52.659 52.659 54.444 -1.785 RESID 31 (A): CB 16.561 16.561 18.487 -1.926 RESID 31 (A): H 7.776 7.776 7.288 0.488 RESID 32 (F): N 113.734 113.734 117.421 -3.687 RESID 32 (F): C 174.655 174.655 174.739 -0.084 RESID 32 (F): CA 57.609 57.609 55.875 1.734 RESID 32 (F): CB 36.684 36.684 38.102 -1.418 RESID 32 (F): H 7.165 7.165 8.161 -0.996 RESID 33 (S): N 114.771 114.771 118.879 -4.108 RESID 33 (S): C 173.330 173.330 174.348 -1.018 RESID 33 (S): CA 56.575 56.575 58.327 -1.752 RESID 33 (S): CB 62.710 62.710 63.220 -0.510 RESID 33 (S): H 7.103 7.103 7.518 -0.415 RESID 34 (P): C 178.587 178.587 178.444 0.143 RESID 34 (P): CA 65.758 65.758 65.513 0.245 RESID 34 (P): CB 30.853 30.853 31.823 -0.970 RESID 35 (E): N 116.146 116.146 117.174 -1.028 RESID 35 (E): C 177.344 177.344 178.536 -1.192 RESID 35 (E): CA 58.325 58.325 58.977 -0.652 RESID 35 (E): CB 28.896 28.896 28.991 -0.095 RESID 35 (E): H 8.524 8.524 8.735 -0.211 RESID 36 (V): N 117.234 117.234 119.828 -2.594 RESID 36 (V): C 176.812 176.812 177.109 -0.297 RESID 36 (V): CA 64.662 64.662 65.870 -1.208 RESID 36 (V): CB 30.815 30.815 31.922 -1.107 RESID 36 (V): H 8.182 8.182 7.927 0.255 RESID 37 (I): N 119.576 119.576 120.639 -1.063 RESID 37 (I): C 175.364 175.364 174.903 0.461 RESID 37 (I): CA 67.294 67.294 67.179 0.115 RESID 37 (I): CB 34.073 34.073 35.541 -1.468 RESID 37 (I): H 7.438 7.438 7.588 -0.150 RESID 38 (P): C 180.208 180.208 178.873 1.335 RESID 38 (P): CA 64.949 64.949 66.056 -1.107 RESID 38 (P): CB 29.647 29.647 31.418 -1.771 RESID 39 (M): N 116.366 116.366 117.240 -0.874 RESID 39 (M): C 177.328 177.328 178.384 -1.056 RESID 39 (M): CA 57.774 57.774 58.054 -0.281 RESID 39 (M): CB 31.107 31.107 32.005 -0.898 RESID 39 (M): H 7.018 7.018 7.610 -0.592 RESID 40 (F): N 120.980 120.980 120.939 0.041 RESID 40 (F): C 178.739 178.739 177.418 1.321 RESID 40 (F): CA 61.458 61.458 61.562 -0.104 RESID 40 (F): CB 37.615 37.615 38.846 -1.231 RESID 40 (F): H 8.748 8.748 8.911 -0.163 RESID 41 (S): N 114.837 114.837 114.832 0.005 RESID 41 (S): C 175.784 175.784 175.678 0.106 RESID 41 (S): CA 61.979 61.979 61.036 0.943 RESID 41 (S): H 8.327 8.327 8.112 0.215 RESID 42 (A): N 122.409 122.409 122.926 -0.517 RESID 42 (A): C 180.423 180.423 180.402 0.021 RESID 42 (A): CA 54.191 54.191 54.628 -0.437 RESID 42 (A): CB 17.418 17.418 18.814 -1.396 RESID 42 (A): H 7.703 7.703 7.450 0.253 RESID 43 (L): C 176.663 176.663 178.379 -1.716 RESID 43 (L): CA 55.701 55.701 56.936 -1.235 RESID 44 (S): N 109.630 109.630 113.113 -3.483 RESID 44 (S): C 174.789 174.789 173.528 1.261 RESID 44 (S): CA 57.060 57.060 58.225 -1.165 RESID 44 (S): CB 62.801 62.801 62.657 0.144 RESID 44 (S): H 7.083 7.083 7.506 -0.423 RESID 45 (E): N 125.573 125.573 121.667 3.906 RESID 45 (E): C 178.209 178.209 177.371 0.838 RESID 45 (E): CA 57.828 57.828 57.895 -0.067 RESID 45 (E): CB 28.286 28.286 29.543 -1.256 RESID 45 (E): H 7.005 7.005 6.980 0.025 RESID 46 (G): N 115.883 115.883 110.400 5.483 RESID 46 (G): C 174.335 174.335 174.172 0.163 RESID 46 (G): CA 45.438 45.438 45.130 0.307 RESID 46 (G): H 9.218 9.218 8.455 0.763 RESID 47 (A): N 120.289 120.289 124.730 -4.441 RESID 47 (A): C 178.457 178.457 177.056 1.401 RESID 47 (A): CA 52.699 52.699 52.090 0.609 RESID 47 (A): CB 19.300 19.300 19.544 -0.244 RESID 47 (A): H 7.425 7.425 7.472 -0.047 RESID 48 (T): N 109.456 109.456 116.266 -6.810 RESID 48 (T): C 174.625 174.625 174.524 0.101 RESID 48 (T): CA 59.497 59.497 60.286 -0.789 RESID 48 (T): CB 68.913 68.913 68.426 0.487 RESID 48 (T): H 8.714 8.714 8.168 0.546 RESID 49 (P): C 176.943 176.943 178.261 -1.318 RESID 49 (P): CA 66.751 66.751 66.327 0.424 RESID 49 (P): CB 29.736 29.736 31.568 -1.832 RESID 50 (Q): N 116.430 116.430 117.480 -1.050 RESID 50 (Q): C 178.919 178.919 177.750 1.169 RESID 50 (Q): CA 59.693 59.693 58.936 0.757 RESID 50 (Q): CB 28.084 28.084 27.875 0.209 RESID 50 (Q): H 8.343 8.343 7.920 0.423 RESID 51 (D): N 120.777 120.777 120.646 0.131 RESID 51 (D): C 178.224 178.224 179.092 -0.868 RESID 51 (D): CA 57.243 57.243 57.319 -0.076 RESID 51 (D): CB 40.659 40.659 40.462 0.197 RESID 51 (D): H 7.911 7.911 7.682 0.229 RESID 52 (L): N 120.348 120.348 119.500 0.848 RESID 52 (L): C 178.982 178.982 179.063 -0.081 RESID 52 (L): CA 57.719 57.719 58.180 -0.461 RESID 52 (L): CB 39.370 39.370 41.779 -2.409 RESID 52 (L): H 8.047 8.047 8.313 -0.266 RESID 53 (N): N 118.184 118.184 116.711 1.473 RESID 53 (N): C 178.149 178.149 177.526 0.623 RESID 53 (N): CA 56.040 56.040 56.180 -0.140 RESID 53 (N): CB 36.716 36.716 38.607 -1.891 RESID 53 (N): H 8.598 8.598 8.367 0.231 RESID 54 (T): N 120.221 120.221 117.921 2.300 RESID 54 (T): C 177.093 177.093 176.863 0.230 RESID 54 (T): CA 66.747 66.747 66.755 -0.008 RESID 54 (T): CB 67.605 67.605 68.599 -0.994 RESID 54 (T): H 8.376 8.376 8.030 0.346 RESID 55 (M): N 120.351 120.351 119.831 0.520 RESID 55 (M): C 179.471 179.471 179.320 0.151 RESID 55 (M): CA 59.922 59.922 57.726 2.196 RESID 55 (M): CB 32.091 32.091 31.704 0.387 RESID 55 (M): H 7.899 7.899 8.020 -0.121 RESID 56 (L): N 121.056 121.056 119.452 1.604 RESID 56 (L): C 178.977 178.977 179.728 -0.751 RESID 56 (L): CA 57.792 57.792 57.648 0.144 RESID 56 (L): CB 40.223 40.223 41.395 -1.172 RESID 56 (L): H 8.531 8.531 8.112 0.419 RESID 57 (N): N 116.462 116.462 118.015 -1.553 RESID 57 (N): C 177.102 177.102 177.717 -0.615 RESID 57 (N): CA 54.773 54.773 55.939 -1.166 RESID 57 (N): CB 37.592 37.592 38.716 -1.124 RESID 57 (N): H 8.376 8.376 8.619 -0.243 RESID 58 (T): N 111.759 111.759 112.948 -1.189 RESID 58 (T): C 174.958 174.958 175.896 -0.938 RESID 58 (T): CA 63.640 63.640 65.019 -1.379 RESID 58 (T): CB 69.069 69.069 69.427 -0.358 RESID 58 (T): H 7.485 7.485 7.772 -0.287 RESID 59 (V): N 120.111 120.111 116.360 3.751 RESID 59 (V): C 175.994 175.994 176.135 -0.141 RESID 59 (V): CA 62.564 62.564 59.694 2.870 RESID 59 (V): CB 30.523 30.523 31.175 -0.652 RESID 59 (V): H 7.304 7.304 7.570 -0.266 RESID 60 (G): N 113.268 113.268 111.104 2.164 RESID 60 (G): C 174.472 174.472 175.241 -0.769 RESID 60 (G): CA 44.892 44.892 47.184 -2.292 RESID 60 (G): H 8.192 8.192 7.470 0.722 RESID 61 (G): N 108.982 108.982 107.975 1.007 RESID 61 (G): C 173.931 173.931 175.350 -1.419 RESID 61 (G): CA 44.891 44.891 45.859 -0.968 RESID 61 (G): H 8.208 8.208 8.265 -0.057 RESID 62 (H): N 119.366 119.366 122.040 -2.674 RESID 62 (H): CA 55.375 55.375 55.593 -0.217 RESID 62 (H): CB 28.338 28.338 27.892 0.445 RESID 62 (H): H 8.250 8.250 7.588 0.662 RESID 63 (Q): N 120.109 120.109 125.458 -5.349 RESID 63 (Q): C 178.616 178.616 177.071 1.545 RESID 63 (Q): CA 60.120 60.120 59.772 0.348 RESID 63 (Q): CB 27.520 27.520 28.918 -1.398 RESID 63 (Q): H 8.314 8.314 7.932 0.382 RESID 64 (A): N 122.074 122.074 121.858 0.216 RESID 64 (A): C 180.645 180.645 179.034 1.611 RESID 64 (A): CA 54.781 54.781 54.755 0.026 RESID 64 (A): CB 16.830 16.830 17.962 -1.132 RESID 64 (A): H 8.641 8.641 8.467 0.174 RESID 65 (A): N 122.037 122.037 120.407 1.630 RESID 65 (A): C 179.165 179.165 178.909 0.256 RESID 65 (A): CA 54.300 54.300 54.781 -0.481 RESID 65 (A): CB 17.403 17.403 18.351 -0.948 RESID 65 (A): H 7.947 7.947 7.959 -0.012 RESID 66 (M): N 115.905 115.905 118.850 -2.945 RESID 66 (M): C 179.427 179.427 178.361 1.066 RESID 66 (M): CA 56.210 56.210 58.476 -2.266 RESID 66 (M): CB 29.680 29.680 32.098 -2.418 RESID 66 (M): H 8.328 8.328 8.529 -0.201 RESID 67 (Q): N 120.620 120.620 118.609 2.011 RESID 67 (Q): C 178.381 178.381 178.673 -0.292 RESID 67 (Q): CA 58.494 58.494 58.869 -0.375 RESID 67 (Q): CB 26.902 26.902 28.570 -1.669 RESID 67 (Q): H 8.177 8.177 8.210 -0.033 RESID 68 (M): N 119.708 119.708 118.849 0.859 RESID 68 (M): C 179.669 179.669 178.783 0.886 RESID 68 (M): CA 58.422 58.422 57.645 0.777 RESID 68 (M): CB 31.717 31.717 31.846 -0.129 RESID 68 (M): H 7.565 7.565 7.748 -0.183 RESID 69 (L): N 123.233 123.233 120.194 3.039 RESID 69 (L): C 178.454 178.454 179.095 -0.641 RESID 69 (L): CA 58.509 58.509 58.139 0.370 RESID 69 (L): CB 40.712 40.712 41.123 -0.410 RESID 69 (L): H 8.292 8.292 8.516 -0.224 RESID 70 (K): N 119.545 119.545 119.367 0.178 RESID 70 (K): C 178.891 178.891 178.886 0.005 RESID 70 (K): CA 59.369 59.369 60.567 -1.198 RESID 70 (K): CB 30.800 30.800 32.095 -1.295 RESID 70 (K): H 8.309 8.309 8.352 -0.043 RESID 71 (E): N 119.052 119.052 118.380 0.672 RESID 71 (E): C 179.463 179.463 179.164 0.299 RESID 71 (E): CA 59.085 59.085 59.411 -0.326 RESID 71 (E): CB 28.395 28.395 29.374 -0.979 RESID 71 (E): H 8.167 8.167 7.870 0.297 RESID 72 (T): N 117.959 117.959 117.195 0.764 RESID 72 (T): C 175.916 175.916 176.859 -0.943 RESID 72 (T): CA 66.929 66.929 67.165 -0.236 RESID 72 (T): CB 68.245 68.245 68.590 -0.345 RESID 72 (T): H 7.798 7.798 7.728 0.070 RESID 73 (I): N 122.304 122.304 122.075 0.229 RESID 73 (I): C 176.862 176.862 177.675 -0.813 RESID 73 (I): CA 65.578 65.578 65.802 -0.223 RESID 73 (I): CB 37.005 37.005 37.898 -0.893 RESID 73 (I): H 8.264 8.264 8.638 -0.374 RESID 74 (N): N 116.969 116.969 117.796 -0.827 RESID 74 (N): C 178.642 178.642 177.453 1.189 RESID 74 (N): CA 55.608 55.608 56.582 -0.974 RESID 74 (N): CB 36.993 36.993 38.401 -1.408 RESID 74 (N): H 8.168 8.168 8.534 -0.366 RESID 75 (E): N 122.119 122.119 120.490 1.629 RESID 75 (E): C 179.549 179.549 178.715 0.834 RESID 75 (E): CA 58.922 58.922 59.115 -0.193 RESID 75 (E): CB 28.408 28.408 29.239 -0.831 RESID 75 (E): H 7.917 7.917 7.874 0.043 RESID 76 (E): N 120.864 120.864 119.230 1.634 RESID 76 (E): C 179.419 179.419 178.385 1.034 RESID 76 (E): CA 57.666 57.666 58.471 -0.805 RESID 76 (E): CB 26.090 26.090 28.844 -2.754 RESID 76 (E): H 8.093 8.093 8.123 -0.030 RESID 77 (A): N 124.313 124.313 121.093 3.220 RESID 77 (A): C 178.886 178.886 179.182 -0.296 RESID 77 (A): CA 54.409 54.409 55.022 -0.613 RESID 77 (A): CB 16.646 16.646 18.221 -1.575 RESID 77 (A): H 8.252 8.252 8.012 0.240 RESID 78 (A): N 119.677 119.677 120.609 -0.932 RESID 78 (A): C 181.363 181.363 179.386 1.977 RESID 78 (A): CA 54.216 54.216 54.712 -0.496 RESID 78 (A): CB 16.780 16.780 18.299 -1.519 RESID 78 (A): H 7.448 7.448 7.703 -0.255 RESID 79 (E): N 121.439 121.439 119.834 1.605 RESID 79 (E): C 178.435 178.435 178.058 0.377 RESID 79 (E): CA 58.108 58.108 58.517 -0.409 RESID 79 (E): CB 28.086 28.086 29.391 -1.305 RESID 79 (E): H 7.703 7.703 7.660 0.043 RESID 80 (W): N 121.542 121.542 121.564 -0.022 RESID 80 (W): C 179.638 179.638 178.086 1.552 RESID 80 (W): CA 61.332 61.332 60.928 0.404 RESID 80 (W): CB 28.839 28.839 29.456 -0.617 RESID 80 (W): H 8.403 8.403 8.675 -0.272 RESID 81 (D): N 120.032 120.032 118.321 1.711 RESID 81 (D): C 178.560 178.560 179.183 -0.623 RESID 81 (D): CA 57.136 57.136 57.078 0.058 RESID 81 (D): CB 38.998 38.998 39.997 -0.999 RESID 81 (D): H 8.160 8.160 8.226 -0.066 RESID 82 (R): N 121.010 121.010 120.194 0.816 RESID 82 (R): C 178.218 178.218 177.909 0.309 RESID 82 (R): CA 58.773 58.773 58.269 0.504 RESID 82 (R): CB 29.634 29.634 30.043 -0.409 RESID 82 (R): H 7.773 7.773 7.440 0.333 RESID 83 (L): N 117.073 117.073 116.862 0.211 RESID 83 (L): C 176.303 176.303 177.214 -0.911 RESID 83 (L): CA 54.728 54.728 56.124 -1.397 RESID 83 (L): CB 41.595 41.595 42.360 -0.765 RESID 83 (L): H 7.524 7.524 7.890 -0.366 RESID 84 (H): N 117.332 117.332 114.434 2.898 RESID 84 (H): CA 52.667 52.667 52.718 -0.051 RESID 84 (H): CB 26.492 26.492 28.484 -1.992 RESID 84 (H): H 7.605 7.605 7.956 -0.351 RESID 85 (P): C 177.121 177.121 177.007 0.114 RESID 85 (P): CA 62.693 62.693 62.770 -0.077 RESID 85 (P): CB 30.970 30.970 32.450 -1.480 RESID 86 (V): N 121.026 121.026 122.890 -1.864 RESID 86 (V): C 176.285 176.285 175.880 0.405 RESID 86 (V): CA 61.702 61.702 63.181 -1.479 RESID 86 (V): CB 31.980 31.980 32.608 -0.628 RESID 86 (V): H 8.128 8.128 8.259 -0.131 RESID 87 (H): N 125.331 125.331 126.291 -0.960 RESID 87 (H): CA 55.413 55.413 55.383 0.030 RESID 87 (H): CB 29.192 29.192 31.491 -2.299 RESID 87 (H): H 8.764 8.764 8.483 0.281 RESID 88 (A): N 127.669 127.669 129.348 -1.679 RESID 88 (A): C 177.486 177.486 177.703 -0.217 RESID 88 (A): CA 51.838 51.838 52.282 -0.444 RESID 88 (A): CB 18.382 18.382 19.061 -0.679 RESID 88 (A): H 8.390 8.390 8.393 -0.003 RESID 89 (G): N 109.329 109.329 107.813 1.516 RESID 89 (G): C 171.236 171.236 172.697 -1.461 RESID 89 (G): CA 43.948 43.948 44.403 -0.455 RESID 89 (G): H 7.941 7.941 7.178 0.763 RESID 90 (P): C 176.958 176.958 176.147 0.811 RESID 90 (P): CA 62.511 62.511 62.790 -0.279 RESID 90 (P): CB 31.228 31.228 32.433 -1.205 RESID 91 (I): N 122.182 122.182 117.252 4.930 RESID 91 (I): C 175.783 175.783 175.712 0.071 RESID 91 (I): CA 59.715 59.715 60.168 -0.453 RESID 91 (I): CB 37.690 37.690 38.621 -0.931 RESID 91 (I): H 8.241 8.241 7.976 0.265 RESID 92 (A): N 130.752 130.752 129.952 0.800 RESID 92 (A): C 175.049 175.049 177.328 -2.279 RESID 92 (A): CA 50.053 50.053 50.623 -0.570 RESID 92 (A): CB 17.025 17.025 18.252 -1.227 RESID 92 (A): H 8.263 8.263 8.474 -0.211 RESID 93 (P): C 178.175 178.175 177.184 0.991 RESID 93 (P): CA 63.531 63.531 64.447 -0.916 RESID 93 (P): CB 30.598 30.598 31.843 -1.245 RESID 94 (G): N 112.274 112.274 104.344 7.930 RESID 94 (G): C 174.269 174.269 173.720 0.549 RESID 94 (G): CA 44.950 44.950 44.705 0.245 RESID 94 (G): H 8.613 8.613 8.048 0.565 RESID 95 (Q): N 120.049 120.049 119.360 0.689 RESID 95 (Q): C 175.195 175.195 174.695 0.500 RESID 95 (Q): CA 54.181 54.181 54.592 -0.411 RESID 95 (Q): CB 28.964 28.964 31.137 -2.173 RESID 95 (Q): H 7.788 7.788 7.840 -0.052 RESID 96 (M): N 121.542 121.542 119.522 2.020 RESID 96 (M): C 176.075 176.075 175.598 0.477 RESID 96 (M): CA 54.302 54.302 53.533 0.769 RESID 96 (M): CB 33.487 33.487 34.751 -1.264 RESID 96 (M): H 8.414 8.414 8.235 0.179 RESID 97 (R): N 123.895 123.895 122.235 1.660 RESID 97 (R): C 174.886 174.886 176.145 -1.259 RESID 97 (R): CA 54.851 54.851 56.574 -1.723 RESID 97 (R): CB 29.102 29.102 30.761 -1.659 RESID 97 (R): H 8.668 8.668 8.456 0.212 RESID 98 (E): N 123.454 123.454 123.467 -0.013 RESID 98 (E): C 174.698 174.698 175.640 -0.942 RESID 98 (E): CA 53.934 53.934 54.687 -0.753 RESID 98 (E): CB 28.870 28.870 29.474 -0.604 RESID 98 (E): H 8.640 8.640 8.868 -0.228 RESID 99 (P): C 177.310 177.310 176.705 0.605 RESID 99 (P): CA 62.255 62.255 61.990 0.265 RESID 100 (R): N 122.249 122.249 121.246 1.003 RESID 100 (R): C 178.541 178.541 178.509 0.032 RESID 100 (R): CA 52.791 52.791 53.814 -1.023 RESID 100 (R): CB 29.651 29.651 31.227 -1.576 RESID 100 (R): H 9.705 9.705 8.411 1.294 RESID 101 (G): N 117.171 117.171 108.530 8.641 RESID 101 (G): C 176.082 176.082 175.774 0.308 RESID 101 (G): CA 47.978 47.978 47.639 0.339 RESID 101 (G): H 11.576 11.576 9.090 2.486 RESID 102 (S): N 115.107 115.107 115.004 0.103 RESID 102 (S): C 176.928 176.928 176.499 0.429 RESID 102 (S): CA 60.505 60.505 60.855 -0.350 RESID 102 (S): CB 61.273 61.273 62.539 -1.266 RESID 102 (S): H 9.200 9.200 8.477 0.723 RESID 103 (D): N 123.327 123.327 123.298 0.029 RESID 103 (D): C 179.792 179.792 177.859 1.933 RESID 103 (D): CA 56.436 56.436 56.983 -0.547 RESID 103 (D): CB 40.660 40.660 40.438 0.222 RESID 103 (D): H 7.313 7.313 7.380 -0.067 RESID 104 (I): N 126.089 126.089 118.977 7.112 RESID 104 (I): C 172.708 172.708 176.458 -3.750 RESID 104 (I): CA 65.268 65.268 63.975 1.293 RESID 104 (I): CB 35.733 35.733 37.411 -1.678 RESID 104 (I): H 7.376 7.376 7.427 -0.051 RESID 105 (A): N 112.574 112.574 118.083 -5.509 RESID 105 (A): C 177.245 177.245 177.424 -0.179 RESID 105 (A): CA 50.158 50.158 51.715 -1.557 RESID 105 (A): CB 17.583 17.583 19.163 -1.580 RESID 105 (A): H 6.905 6.905 7.540 -0.635 RESID 106 (G): N 102.545 102.545 106.370 -3.825 RESID 106 (G): C 173.806 173.806 175.581 -1.775 RESID 106 (G): CA 44.935 44.935 46.036 -1.101 RESID 106 (G): H 6.901 6.901 7.327 -0.426 RESID 107 (T): N 113.545 113.545 115.450 -1.905 RESID 107 (T): C 176.994 176.994 175.841 1.153 RESID 107 (T): CA 63.491 63.491 64.913 -1.422 RESID 107 (T): CB 68.163 68.163 69.007 -0.844 RESID 107 (T): H 8.167 8.167 7.944 0.223 RESID 108 (T): N 106.587 106.587 112.474 -5.887 RESID 108 (T): C 173.286 173.286 174.265 -0.979 RESID 108 (T): CA 60.644 60.644 61.524 -0.880 RESID 108 (T): CB 68.841 68.841 69.686 -0.845 RESID 108 (T): H 7.078 7.078 7.583 -0.505 RESID 109 (S): N 112.545 112.545 117.136 -4.591 RESID 109 (S): C 174.072 174.072 173.655 0.417 RESID 109 (S): CA 53.759 53.759 57.059 -3.300 RESID 109 (S): CB 65.925 65.925 66.769 -0.844 RESID 109 (S): H 7.063 7.063 7.737 -0.674 RESID 110 (T): N 113.000 113.000 113.971 -0.971 RESID 110 (T): C 175.876 175.876 175.725 0.151 RESID 110 (T): CA 59.109 59.109 60.111 -1.002 RESID 110 (T): CB 70.769 70.769 70.398 0.371 RESID 110 (T): H 8.787 8.787 8.666 0.121 RESID 111 (L): N 122.955 122.955 123.448 -0.493 RESID 111 (L): C 178.190 178.190 178.457 -0.267 RESID 111 (L): CA 57.509 57.509 57.960 -0.451 RESID 111 (L): CB 39.984 39.984 41.171 -1.187 RESID 111 (L): H 8.744 8.744 8.635 0.109 RESID 112 (Q): N 116.038 116.038 118.174 -2.136 RESID 112 (Q): C 179.694 179.694 178.354 1.340 RESID 112 (Q): CA 59.104 59.104 59.472 -0.368 RESID 112 (Q): CB 26.831 26.831 28.178 -1.347 RESID 112 (Q): H 8.087 8.087 8.852 -0.765 RESID 113 (E): N 121.141 121.141 119.720 1.421 RESID 113 (E): C 177.739 177.739 178.964 -1.225 RESID 113 (E): CA 58.363 58.363 59.097 -0.734 RESID 113 (E): CB 28.268 28.268 29.158 -0.890 RESID 113 (E): H 7.597 7.597 7.640 -0.043 RESID 114 (Q): N 118.191 118.191 119.306 -1.115 RESID 114 (Q): C 178.242 178.242 178.460 -0.218 RESID 114 (Q): CA 59.584 59.584 59.431 0.153 RESID 114 (Q): CB 26.944 26.944 28.838 -1.894 RESID 114 (Q): H 7.939 7.939 8.150 -0.211 RESID 115 (I): N 118.450 118.450 119.642 -1.192 RESID 115 (I): C 179.560 179.560 178.466 1.094 RESID 115 (I): CA 65.128 65.128 63.684 1.444 RESID 115 (I): CB 37.374 37.374 36.748 0.626 RESID 115 (I): H 8.568 8.568 8.635 -0.067 RESID 116 (G): N 111.333 111.333 108.259 3.074 RESID 116 (G): C 176.068 176.068 175.740 0.328 RESID 116 (G): CA 46.753 46.753 46.822 -0.070 RESID 116 (G): H 8.096 8.096 8.153 -0.057 RESID 117 (W): N 121.898 121.898 121.065 0.833 RESID 117 (W): C 178.922 178.922 178.204 0.718 RESID 117 (W): CA 61.621 61.621 58.780 2.841 RESID 117 (W): CB 26.857 26.857 29.478 -2.621 RESID 117 (W): H 8.209 8.209 7.811 0.398 RESID 118 (M): N 116.542 116.542 117.729 -1.187 RESID 118 (M): C 177.388 177.388 177.392 -0.004 RESID 118 (M): CA 59.236 59.236 57.861 1.375 RESID 118 (M): CB 33.926 33.926 32.649 1.277 RESID 118 (M): H 8.444 8.444 8.379 0.065 RESID 119 (T): N 105.059 105.059 108.875 -3.816 RESID 119 (T): C 173.698 173.698 174.597 -0.899 RESID 119 (T): CA 60.733 60.733 61.765 -1.032 RESID 119 (T): CB 69.513 69.513 69.419 0.094 RESID 119 (T): H 7.846 7.846 7.806 0.040 RESID 120 (H): N 123.771 123.771 124.041 -0.270 RESID 120 (H): CA 56.833 56.833 56.905 -0.072 RESID 120 (H): CB 28.064 28.064 30.891 -2.827 RESID 120 (H): H 7.164 7.164 7.761 -0.597 RESID 121 (N): N 119.903 119.903 119.419 0.484 RESID 121 (N): C 172.676 172.676 173.121 -0.445 RESID 121 (N): CA 48.856 48.856 50.018 -1.162 RESID 121 (N): CB 39.097 39.097 37.900 1.197 RESID 121 (N): H 7.343 7.343 7.382 -0.039 RESID 123 (P): C 177.534 177.534 176.369 1.165 RESID 123 (P): CA 63.741 63.741 62.833 0.908 RESID 123 (P): CB 31.775 31.775 32.174 -0.399 RESID 124 (I): N 122.849 122.849 122.118 0.731 RESID 124 (I): C 176.283 176.283 174.802 1.481 RESID 124 (I): CA 58.730 58.730 57.272 1.458 RESID 124 (I): CB 37.233 37.233 38.119 -0.886 RESID 124 (I): H 8.169 8.169 8.656 -0.487 RESID 125 (P): C 176.868 176.868 178.078 -1.210 RESID 125 (P): CA 62.385 62.385 62.187 0.198 RESID 125 (P): CB 27.782 27.782 29.550 -1.768 RESID 126 (V): N 116.294 116.294 117.032 -0.738 RESID 126 (V): C 176.590 176.590 176.944 -0.354 RESID 126 (V): CA 65.363 65.363 65.630 -0.267 RESID 126 (V): CB 29.835 29.835 30.907 -1.072 RESID 126 (V): H 8.970 8.970 8.147 0.823 RESID 127 (G): N 106.447 106.447 108.467 -2.020 RESID 127 (G): C 174.703 174.703 175.494 -0.791 RESID 127 (G): CA 46.749 46.749 47.241 -0.492 RESID 127 (G): H 7.652 7.652 8.416 -0.764 RESID 128 (E): N 121.623 121.623 122.147 -0.524 RESID 128 (E): C 179.564 179.564 178.974 0.590 RESID 128 (E): CA 57.803 57.803 59.129 -1.326 RESID 128 (E): CB 28.431 28.431 29.456 -1.025 RESID 128 (E): H 7.487 7.487 7.525 -0.038 RESID 129 (I): N 121.512 121.512 120.355 1.157 RESID 129 (I): C 176.160 176.160 177.273 -1.113 RESID 129 (I): CA 64.812 64.812 65.050 -0.238 RESID 129 (I): CB 37.048 37.048 37.645 -0.597 RESID 129 (I): H 7.989 7.989 8.032 -0.043 RESID 130 (Y): N 117.173 117.173 119.407 -2.234 RESID 130 (Y): C 178.253 178.253 177.031 1.222 RESID 130 (Y): CA 55.781 55.781 59.711 -3.930 RESID 130 (Y): CB 35.821 35.821 37.703 -1.882 RESID 130 (Y): H 7.165 7.165 7.599 -0.434 RESID 131 (K): N 116.783 116.783 119.511 -2.728 RESID 131 (K): C 177.704 177.704 178.610 -0.906 RESID 131 (K): CA 59.987 59.987 59.868 0.119 RESID 131 (K): CB 31.065 31.065 32.275 -1.210 RESID 131 (K): H 7.893 7.893 7.775 0.118 RESID 132 (R): N 118.109 118.109 119.982 -1.873 RESID 132 (R): C 179.163 179.163 178.767 0.396 RESID 132 (R): CA 59.443 59.443 58.984 0.459 RESID 132 (R): CB 28.311 28.311 29.488 -1.177 RESID 132 (R): H 7.444 7.444 7.828 -0.384 RESID 133 (W): N 122.208 122.208 118.526 3.682 RESID 133 (W): C 178.412 178.412 178.897 -0.485 RESID 133 (W): CA 57.982 57.982 58.672 -0.690 RESID 133 (W): CB 28.473 28.473 28.387 0.086 RESID 133 (W): H 7.848 7.848 7.562 0.286 RESID 134 (I): N 119.377 119.377 120.113 -0.736 RESID 134 (I): C 178.229 178.229 178.278 -0.049 RESID 134 (I): CA 64.967 64.967 65.748 -0.781 RESID 134 (I): CB 36.899 36.899 37.449 -0.550 RESID 134 (I): H 8.366 8.366 7.884 0.482 RESID 135 (I): N 121.583 121.583 120.014 1.569 RESID 135 (I): C 178.458 178.458 178.083 0.375 RESID 135 (I): CA 65.759 65.759 65.365 0.394 RESID 135 (I): CB 36.560 36.560 37.689 -1.129 RESID 135 (I): H 8.721 8.721 8.119 0.602 RESID 136 (L): N 122.910 122.910 120.914 1.996 RESID 136 (L): C 180.667 180.667 178.839 1.828 RESID 136 (L): CA 58.390 58.390 58.048 0.342 RESID 136 (L): CB 40.278 40.278 41.371 -1.093 RESID 136 (L): H 8.195 8.195 8.217 -0.022 RESID 137 (G): N 108.295 108.295 106.768 1.527 RESID 137 (G): C 175.559 175.559 176.143 -0.584 RESID 137 (G): CA 47.061 47.061 47.163 -0.102 RESID 137 (G): H 8.105 8.105 7.995 0.110 RESID 138 (L): N 123.082 123.082 122.336 0.746 RESID 138 (L): C 178.850 178.850 178.599 0.251 RESID 138 (L): CA 57.568 57.568 57.816 -0.248 RESID 138 (L): CB 40.986 40.986 41.497 -0.511 RESID 138 (L): H 9.333 9.333 8.266 1.067 RESID 139 (N): N 117.938 117.938 117.568 0.370 RESID 139 (N): C 177.742 177.742 177.385 0.357 RESID 139 (N): CA 56.583 56.583 56.785 -0.202 RESID 139 (N): CB 38.574 38.574 38.517 0.057 RESID 139 (N): H 8.607 8.607 8.346 0.261 RESID 140 (K): N 119.634 119.634 120.587 -0.953 RESID 140 (K): C 178.941 178.941 179.094 -0.153 RESID 140 (K): CA 59.532 59.532 59.325 0.207 RESID 140 (K): CB 31.590 31.590 32.376 -0.786 RESID 140 (K): H 7.489 7.489 7.548 -0.059 RESID 141 (I): N 120.495 120.495 119.796 0.699 RESID 141 (I): C 178.242 178.242 177.960 0.282 RESID 141 (I): CA 64.715 64.715 65.227 -0.512 RESID 141 (I): CB 37.361 37.361 38.138 -0.777 RESID 141 (I): H 7.820 7.820 7.993 -0.173 RESID 142 (V): N 118.963 118.963 119.436 -0.473 RESID 142 (V): C 178.837 178.837 177.978 0.859 RESID 142 (V): CA 65.102 65.102 65.791 -0.689 RESID 142 (V): CB 30.802 30.802 31.113 -0.311 RESID 142 (V): H 8.420 8.420 8.249 0.171 RESID 143 (R): N 118.110 118.110 120.595 -2.485 RESID 143 (R): C 177.905 177.905 178.403 -0.498 RESID 143 (R): CA 58.020 58.020 58.253 -0.233 RESID 143 (R): CB 29.103 29.103 30.134 -1.031 RESID 143 (R): H 7.513 7.513 8.122 -0.609 RESID 144 (M): N 118.063 118.063 116.483 1.580 RESID 144 (M): CA 57.002 57.002 57.617 -0.615 RESID 144 (M): CB 31.937 31.937 33.790 -1.853 RESID 144 (M): H 7.708 7.708 7.653 0.055 RESID 150 (I): C 175.950 175.950 177.164 -1.214 RESID 150 (I): CA 54.937 54.937 61.809 -6.872 RESID 151 (L): N 121.739 121.739 121.748 -0.009 RESID 151 (L): C 179.081 179.081 176.987 2.094 RESID 151 (L): CA 57.887 57.887 57.332 0.555 RESID 151 (L): CB 40.276 40.276 41.694 -1.418 RESID 151 (L): H 8.088 8.088 8.036 0.052 RESID 152 (D): N 116.919 116.919 116.505 0.414 RESID 152 (D): CA 54.733 54.733 53.727 1.006 RESID 152 (D): CB 37.577 37.577 40.658 -3.081 RESID 152 (D): H 8.280 8.280 8.443 -0.163 RESID 154 (R): C 175.767 175.767 175.388 0.379 RESID 154 (R): CA 53.765 53.765 54.384 -0.619 RESID 154 (R): CB 31.828 31.828 33.402 -1.574 RESID 155 (Q): N 127.597 127.597 126.439 1.158 RESID 155 (Q): C 177.138 177.138 175.379 1.759 RESID 155 (Q): CA 55.402 55.402 55.961 -0.559 RESID 155 (Q): CB 26.369 26.369 29.527 -3.158 RESID 155 (Q): H 7.702 7.702 7.709 -0.007 RESID 156 (G): N 116.971 116.971 112.713 4.258 RESID 156 (G): C 173.487 173.487 175.039 -1.552 RESID 156 (G): CA 44.620 44.620 43.043 1.577 RESID 156 (G): H 9.766 9.766 8.491 1.275 RESID 157 (P): C 177.024 177.024 177.189 -0.165 RESID 157 (P): CA 65.236 65.236 64.656 0.580 RESID 158 (K): N 115.398 115.398 115.482 -0.084 RESID 158 (K): C 175.647 175.647 175.701 -0.054 RESID 158 (K): CA 53.552 53.552 55.081 -1.529 RESID 158 (K): CB 31.288 31.288 32.787 -1.499 RESID 158 (K): H 8.449 8.449 7.959 0.490 RESID 159 (E): N 126.015 126.015 121.940 4.075 RESID 159 (E): C 174.613 174.613 174.903 -0.290 RESID 159 (E): CA 53.094 53.094 53.579 -0.485 RESID 159 (E): CB 30.960 30.960 30.288 0.672 RESID 159 (E): H 6.965 6.965 7.569 -0.604 RESID 160 (P): C 177.549 177.549 177.079 0.470 RESID 160 (P): CA 62.981 62.981 63.160 -0.180 RESID 160 (P): CB 31.569 31.569 32.136 -0.567 RESID 161 (F): N 128.330 128.330 125.632 2.698 RESID 161 (F): C 176.802 176.802 177.111 -0.309 RESID 161 (F): CA 62.509 62.509 62.395 0.114 RESID 161 (F): CB 38.425 38.425 39.777 -1.352 RESID 161 (F): H 9.365 9.365 9.139 0.226 RESID 162 (R): N 115.935 115.935 118.829 -2.894 RESID 162 (R): C 177.306 177.306 177.920 -0.614 RESID 162 (R): CA 59.309 59.309 59.428 -0.119 RESID 162 (R): CB 28.973 28.973 29.547 -0.574 RESID 162 (R): H 8.955 8.955 8.319 0.636 RESID 163 (D): N 119.341 119.341 119.146 0.195 RESID 163 (D): C 178.200 178.200 177.896 0.304 RESID 163 (D): CA 56.673 56.673 56.694 -0.021 RESID 163 (D): CB 39.404 39.404 40.788 -1.384 RESID 163 (D): H 6.915 6.915 7.679 -0.764 RESID 164 (Y): N 124.517 124.517 121.542 2.975 RESID 164 (Y): C 176.010 176.010 177.082 -1.072 RESID 164 (Y): CA 59.022 59.022 61.354 -2.332 RESID 164 (Y): CB 37.334 37.334 38.069 -0.735 RESID 164 (Y): H 7.449 7.449 7.579 -0.130 RESID 165 (V): N 120.308 120.308 119.069 1.239 RESID 165 (V): C 177.809 177.809 177.859 -0.050 RESID 165 (V): CA 66.119 66.119 66.954 -0.835 RESID 165 (V): CB 30.516 30.516 30.804 -0.288 RESID 165 (V): H 8.233 8.233 7.945 0.288 RESID 166 (D): N 118.556 118.556 119.158 -0.602 RESID 166 (D): C 178.967 178.967 178.690 0.277 RESID 166 (D): CA 57.397 57.397 57.468 -0.071 RESID 166 (D): CB 40.402 40.402 40.696 -0.294 RESID 166 (D): H 7.477 7.477 7.743 -0.266 RESID 167 (R): N 119.305 119.305 119.290 0.015 RESID 167 (R): C 179.130 179.130 178.796 0.334 RESID 167 (R): CA 59.632 59.632 59.284 0.348 RESID 167 (R): CB 29.301 29.301 30.181 -0.880 RESID 167 (R): H 7.763 7.763 7.844 -0.081 RESID 168 (F): N 124.615 124.615 121.779 2.836 RESID 168 (F): CA 61.879 61.879 61.512 0.367 RESID 168 (F): H 8.964 8.964 8.603 0.361 RESID 193 (N): C 175.073 175.073 174.038 1.035 RESID 193 (N): CA 52.412 52.412 52.307 0.105 RESID 193 (N): CB 37.527 37.527 39.267 -1.740 RESID 194 (A): N 124.930 124.930 122.425 2.505 RESID 194 (A): C 175.707 175.707 176.555 -0.848 RESID 194 (A): CA 51.299 51.299 51.792 -0.493 RESID 194 (A): CB 17.885 17.885 19.917 -2.032 RESID 194 (A): H 7.170 7.170 7.542 -0.372 RESID 195 (N): N 119.594 119.594 118.952 0.642 RESID 195 (N): C 172.979 172.979 175.272 -2.293 RESID 195 (N): CA 50.967 50.967 52.137 -1.170 RESID 195 (N): CB 34.808 34.808 37.057 -2.249 RESID 195 (N): H 8.983 8.983 8.160 0.823 RESID 196 (P): C 178.957 178.957 177.632 1.325 RESID 196 (P): CA 66.313 66.313 66.298 0.015 RESID 196 (P): CB 31.188 31.188 31.821 -0.633 RESID 197 (D): N 115.874 115.874 116.486 -0.612 RESID 197 (D): C 179.114 179.114 178.674 0.440 RESID 197 (D): CA 56.882 56.882 56.458 0.424 RESID 197 (D): CB 40.320 40.320 40.295 0.025 RESID 197 (D): H 7.625 7.625 8.442 -0.817 RESID 198 (C): N 116.924 116.924 119.879 -2.955 RESID 198 (C): C 176.465 176.465 176.096 0.369 RESID 198 (C): CA 63.169 63.169 61.737 1.432 RESID 198 (C): CB 27.167 27.167 28.306 -1.139 RESID 198 (C): H 8.464 8.464 9.071 -0.607 RESID 199 (K): N 122.133 122.133 120.590 1.543 RESID 199 (K): C 178.115 178.115 178.500 -0.385 RESID 199 (K): CA 60.964 60.964 60.072 0.892 RESID 199 (K): CB 31.361 31.361 32.209 -0.848 RESID 199 (K): H 9.412 9.412 8.446 0.966 RESID 200 (T): N 113.262 113.262 114.888 -1.626 RESID 200 (T): C 176.415 176.415 176.571 -0.156 RESID 200 (T): CA 66.219 66.219 66.449 -0.230 RESID 200 (T): CB 68.297 68.297 68.592 -0.295 RESID 200 (T): H 7.494 7.494 7.555 -0.061 RESID 201 (I): N 122.732 122.732 120.803 1.929 RESID 201 (I): C 178.415 178.415 178.244 0.171 RESID 201 (I): CA 63.967 63.967 64.145 -0.178 RESID 201 (I): CB 37.242 37.242 37.840 -0.598 RESID 201 (I): H 6.728 6.728 7.092 -0.364 RESID 202 (L): N 119.251 119.251 120.832 -1.581 RESID 202 (L): C 180.658 180.658 179.234 1.424 RESID 202 (L): CA 57.064 57.064 57.567 -0.503 RESID 202 (L): CB 40.987 40.987 41.626 -0.638 RESID 202 (L): H 8.385 8.385 8.462 -0.077 RESID 203 (K): N 119.240 119.240 118.619 0.621 RESID 203 (K): C 178.347 178.347 177.081 1.266 RESID 203 (K): CA 58.297 58.297 57.958 0.339 RESID 203 (K): CB 30.704 30.704 32.523 -1.819 RESID 203 (K): H 8.395 8.395 8.462 -0.067 RESID 204 (A): N 120.584 120.584 121.072 -0.488 RESID 204 (A): C 178.811 178.811 177.565 1.246 RESID 204 (A): CA 52.939 52.939 51.761 1.178 RESID 204 (A): CB 17.462 17.462 19.317 -1.855 RESID 204 (A): H 7.115 7.115 7.419 -0.304 RESID 205 (L): N 118.684 118.684 120.192 -1.508 RESID 205 (L): C 178.468 178.468 177.591 0.877 RESID 205 (L): CA 55.890 55.890 54.287 1.603 RESID 205 (L): CB 41.404 41.404 42.810 -1.406 RESID 205 (L): H 7.352 7.352 7.232 0.120 RESID 206 (G): N 104.984 104.984 107.402 -2.418 RESID 206 (G): C 171.732 171.732 174.842 -3.110 RESID 206 (G): CA 43.912 43.912 44.357 -0.445 RESID 206 (G): H 7.381 7.381 8.419 -1.038 RESID 207 (P): C 178.227 178.227 177.612 0.615 RESID 207 (P): CA 63.017 63.017 63.919 -0.902 RESID 207 (P): CB 30.945 30.945 32.098 -1.153 RESID 208 (G): N 110.320 110.320 106.829 3.491 RESID 208 (G): C 174.622 174.622 173.973 0.649 RESID 208 (G): CA 44.911 44.911 44.173 0.737 RESID 208 (G): H 8.686 8.686 8.082 0.604 RESID 209 (A): N 123.707 123.707 123.548 0.159 RESID 209 (A): C 177.737 177.737 177.360 0.377 RESID 209 (A): CA 52.003 52.003 52.661 -0.658 RESID 209 (A): CB 18.744 18.744 19.180 -0.436 RESID 209 (A): H 7.150 7.150 7.714 -0.564 RESID 210 (T): N 113.619 113.619 115.101 -1.482 RESID 210 (T): C 175.876 175.876 176.125 -0.249 RESID 210 (T): CA 60.024 60.024 60.717 -0.693 RESID 210 (T): CB 70.901 70.901 70.107 0.794 RESID 210 (T): H 8.527 8.527 7.915 0.612 RESID 211 (L): N 122.955 122.955 123.276 -0.321 RESID 211 (L): C 179.156 179.156 179.153 0.003 RESID 211 (L): CA 57.708 57.708 58.511 -0.803 RESID 211 (L): CB 40.105 40.105 41.059 -0.954 RESID 211 (L): H 8.744 8.744 8.776 -0.032 RESID 212 (E): N 117.895 117.895 119.291 -1.396 RESID 212 (E): C 179.562 179.562 178.838 0.724 RESID 212 (E): CA 59.890 59.890 59.962 -0.072 RESID 212 (E): CB 28.175 28.175 29.281 -1.106 RESID 212 (E): H 8.475 8.475 8.682 -0.207 RESID 213 (E): N 120.952 120.952 120.058 0.894 RESID 213 (E): C 180.145 180.145 178.788 1.357 RESID 213 (E): CA 58.972 58.972 59.041 -0.069 RESID 213 (E): CB 28.702 28.702 29.294 -0.592 RESID 213 (E): H 7.697 7.697 7.568 0.129 RESID 214 (M): N 120.336 120.336 118.650 1.686 RESID 214 (M): C 177.479 177.479 178.695 -1.216 RESID 214 (M): CA 59.799 59.799 57.960 1.839 RESID 214 (M): CB 32.189 32.189 31.454 0.735 RESID 214 (M): H 8.425 8.425 8.492 -0.067 RESID 215 (M): N 117.288 117.288 119.822 -2.534 RESID 215 (M): C 179.727 179.727 178.325 1.402 RESID 215 (M): CA 58.940 58.940 58.773 0.167 RESID 215 (M): CB 31.779 31.779 32.120 -0.341 RESID 215 (M): H 8.724 8.724 8.514 0.210 RESID 216 (T): N 117.071 117.071 114.596 2.475 RESID 216 (T): C 176.723 176.723 177.027 -0.304 RESID 216 (T): CA 66.075 66.075 66.638 -0.563 RESID 216 (T): CB 68.086 68.086 68.742 -0.656 RESID 216 (T): H 8.249 8.249 7.982 0.267 RESID 217 (A): N 123.326 123.326 124.696 -1.370 RESID 217 (A): C 179.598 179.598 178.629 0.969 RESID 217 (A): CA 54.428 54.428 54.486 -0.058 RESID 217 (A): CB 18.026 18.026 18.542 -0.516 RESID 217 (A): H 7.888 7.888 8.229 -0.341 RESID 218 (C): N 111.345 111.345 115.813 -4.468 RESID 218 (C): C 175.569 175.569 174.008 1.561 RESID 218 (C): CA 59.945 59.945 58.249 1.696 RESID 218 (C): CB 27.627 27.627 27.548 0.079 RESID 218 (C): H 7.323 7.323 7.709 -0.386 RESID 219 (Q): N 122.489 122.489 121.813 0.676 RESID 219 (Q): C 176.515 176.515 176.555 -0.040 RESID 219 (Q): CA 57.867 57.867 57.571 0.296 RESID 219 (Q): CB 27.685 27.685 28.928 -1.244 RESID 219 (Q): H 7.449 7.449 7.424 0.025 RESID 220 (G): N 109.961 109.961 114.430 -4.469 RESID 220 (G): C 174.537 174.537 173.942 0.595 RESID 220 (G): CA 44.908 44.908 45.445 -0.537 RESID 220 (G): H 8.537 8.537 8.724 -0.187 N HA C CA CB H RESID 3 (V): -1.133 ----- -0.294 -1.123 -2.007 -0.238 RESID 4 (Q): 1.152 ----- 1.383 0.589 0.387 -0.154 RESID 5 (N): 3.882 ----- -0.254 -2.169 -1.509 -0.039 RESID 6 (L): -4.510 ----- 0.159 -0.137 -0.825 -0.550 RESID 7 (Q): -0.870 ----- -0.089 0.081 -1.211 -0.814 RESID 8 (G): 2.016 ----- 0.246 -0.173 ----- 0.449 RESID 9 (Q): 1.275 ----- -0.421 -1.191 -0.480 -0.171 RESID 10 (M): -1.705 ----- -0.119 -0.661 -0.823 -0.200 RESID 11 (V): -2.571 ----- -0.322 -0.775 -1.100 -0.016 RESID 12 (H): -0.123 ----- ----- 1.571 0.536 0.100 RESID 13 (Q): -1.008 ----- -0.199 -0.575 0.610 0.141 RESID 14 (A): -1.178 ----- 0.135 -0.320 -1.659 0.036 RESID 15 (I): 3.399 ----- -1.361 0.104 -0.469 -0.173 RESID 16 (S): 1.369 ----- -0.198 -1.348 -0.410 -0.027 RESID 17 (P): ----- ----- 0.841 -0.271 -0.616 ----- RESID 18 (R): 0.223 ----- 1.294 -0.570 -0.261 -0.658 RESID 19 (T): 1.655 ----- -0.694 -0.605 -0.681 0.335 RESID 20 (L): -1.553 ----- -0.026 -0.445 -1.575 -0.611 RESID 21 (N): -1.311 ----- 0.022 -0.587 -0.696 0.169 RESID 22 (A): -0.906 ----- ----- -0.651 -0.681 -0.294 RESID 23 (W): ----- ----- -2.208 -2.029 ----- ----- RESID 24 (V): -0.125 ----- 0.490 0.149 -0.425 0.162 RESID 25 (K): -3.219 ----- 0.091 -1.088 -1.586 0.124 RESID 26 (V): ----- ----- -0.552 -1.167 ----- ----- RESID 27 (V): 1.014 ----- 1.340 -0.971 ----- -0.124 RESID 28 (E): 1.282 ----- -0.624 -0.179 -0.392 0.642 RESID 29 (E): -2.142 ----- -0.398 0.018 -0.259 -0.085 RESID 30 (K): -3.949 ----- 1.065 0.912 1.292 -0.010 RESID 31 (A): 0.243 ----- -2.735 -1.785 -1.926 0.488 RESID 32 (F): -3.687 ----- -0.084 1.734 -1.418 -0.996 RESID 33 (S): -4.108 ----- -1.018 -1.752 -0.510 -0.415 RESID 34 (P): ----- ----- 0.143 0.245 -0.970 ----- RESID 35 (E): -1.028 ----- -1.192 -0.652 -0.095 -0.211 RESID 36 (V): -2.594 ----- -0.297 -1.208 -1.107 0.255 RESID 37 (I): -1.063 ----- 0.461 0.115 -1.468 -0.150 RESID 38 (P): ----- ----- 1.335 -1.107 -1.771 ----- RESID 39 (M): -0.874 ----- -1.056 -0.281 -0.898 -0.592 RESID 40 (F): 0.041 ----- 1.321 -0.104 -1.231 -0.163 RESID 41 (S): 0.005 ----- 0.106 0.943 ----- 0.215 RESID 42 (A): -0.517 ----- 0.021 -0.437 -1.396 0.253 RESID 43 (L): ----- ----- -1.716 -1.235 ----- ----- RESID 44 (S): -3.483 ----- 1.261 -1.165 0.144 -0.423 RESID 45 (E): 3.906 ----- 0.838 -0.067 -1.256 0.025 RESID 46 (G): 5.483 ----- 0.163 0.307 ----- 0.763 RESID 47 (A): -4.441 ----- 1.401 0.609 -0.244 -0.047 RESID 48 (T): -6.810 ----- 0.101 -0.789 0.487 0.546 RESID 49 (P): ----- ----- -1.318 0.424 -1.832 ----- RESID 50 (Q): -1.050 ----- 1.169 0.757 0.209 0.423 RESID 51 (D): 0.131 ----- -0.868 -0.076 0.197 0.229 RESID 52 (L): 0.848 ----- -0.081 -0.461 -2.409 -0.266 RESID 53 (N): 1.473 ----- 0.623 -0.140 -1.891 0.231 RESID 54 (T): 2.300 ----- 0.230 -0.008 -0.994 0.346 RESID 55 (M): 0.520 ----- 0.151 2.196 0.387 -0.121 RESID 56 (L): 1.604 ----- -0.751 0.144 -1.172 0.419 RESID 57 (N): -1.553 ----- -0.615 -1.166 -1.124 -0.243 RESID 58 (T): -1.189 ----- -0.938 -1.379 -0.358 -0.287 RESID 59 (V): 3.751 ----- -0.141 2.870 -0.652 -0.266 RESID 60 (G): 2.164 ----- -0.769 -2.292 ----- 0.722 RESID 61 (G): 1.007 ----- -1.419 -0.968 ----- -0.057 RESID 62 (H): -2.674 ----- ----- -0.217 0.445 0.662 RESID 63 (Q): -5.349 ----- 1.545 0.348 -1.398 0.382 RESID 64 (A): 0.216 ----- 1.611 0.026 -1.132 0.174 RESID 65 (A): 1.630 ----- 0.256 -0.481 -0.948 -0.012 RESID 66 (M): -2.945 ----- 1.066 -2.266 -2.418 -0.201 RESID 67 (Q): 2.011 ----- -0.292 -0.375 -1.669 -0.033 RESID 68 (M): 0.859 ----- 0.886 0.777 -0.129 -0.183 RESID 69 (L): 3.039 ----- -0.641 0.370 -0.410 -0.224 RESID 70 (K): 0.178 ----- 0.005 -1.198 -1.295 -0.043 RESID 71 (E): 0.672 ----- 0.299 -0.326 -0.979 0.297 RESID 72 (T): 0.764 ----- -0.943 -0.236 -0.345 0.070 RESID 73 (I): 0.229 ----- -0.813 -0.223 -0.893 -0.374 RESID 74 (N): -0.827 ----- 1.189 -0.974 -1.408 -0.366 RESID 75 (E): 1.629 ----- 0.834 -0.193 -0.831 0.043 RESID 76 (E): 1.634 ----- 1.034 -0.805 -2.754 -0.030 RESID 77 (A): 3.220 ----- -0.296 -0.613 -1.575 0.240 RESID 78 (A): -0.932 ----- 1.977 -0.496 -1.519 -0.255 RESID 79 (E): 1.605 ----- 0.377 -0.409 -1.305 0.043 RESID 80 (W): -0.022 ----- 1.552 0.404 -0.617 -0.272 RESID 81 (D): 1.711 ----- -0.623 0.058 -0.999 -0.066 RESID 82 (R): 0.816 ----- 0.309 0.504 -0.409 0.333 RESID 83 (L): 0.211 ----- -0.911 -1.397 -0.765 -0.366 RESID 84 (H): 2.898 ----- ----- -0.051 -1.992 -0.351 RESID 85 (P): ----- ----- 0.114 -0.077 -1.480 ----- RESID 86 (V): -1.864 ----- 0.405 -1.479 -0.628 -0.131 RESID 87 (H): -0.960 ----- ----- 0.030 -2.299 0.281 RESID 88 (A): -1.679 ----- -0.217 -0.444 -0.679 -0.003 RESID 89 (G): 1.516 ----- -1.461 -0.455 ----- 0.763 RESID 90 (P): ----- ----- 0.811 -0.279 -1.205 ----- RESID 91 (I): 4.930 ----- 0.071 -0.453 -0.931 0.265 RESID 92 (A): 0.800 ----- -2.279 -0.570 -1.227 -0.211 RESID 93 (P): ----- ----- 0.991 -0.916 -1.245 ----- RESID 94 (G): 7.930 ----- 0.549 0.245 ----- 0.565 RESID 95 (Q): 0.689 ----- 0.500 -0.411 -2.173 -0.052 RESID 96 (M): 2.020 ----- 0.477 0.769 -1.264 0.179 RESID 97 (R): 1.660 ----- -1.259 -1.723 -1.659 0.212 RESID 98 (E): -0.013 ----- -0.942 -0.753 -0.604 -0.228 RESID 99 (P): ----- ----- 0.605 0.265 ----- ----- RESID 100 (R): 1.003 ----- 0.032 -1.023 -1.576 1.294 RESID 101 (G): 8.641 ----- 0.308 0.339 ----- 2.486 RESID 102 (S): 0.103 ----- 0.429 -0.350 -1.266 0.723 RESID 103 (D): 0.029 ----- 1.933 -0.547 0.222 -0.067 RESID 104 (I): 7.112 ----- -3.750 1.293 -1.678 -0.051 RESID 105 (A): -5.509 ----- -0.179 -1.557 -1.580 -0.635 RESID 106 (G): -3.825 ----- -1.775 -1.101 ----- -0.426 RESID 107 (T): -1.905 ----- 1.153 -1.422 -0.844 0.223 RESID 108 (T): -5.887 ----- -0.979 -0.880 -0.845 -0.505 RESID 109 (S): -4.591 ----- 0.417 -3.300 -0.844 -0.674 RESID 110 (T): -0.971 ----- 0.151 -1.002 0.371 0.121 RESID 111 (L): -0.493 ----- -0.267 -0.451 -1.187 0.109 RESID 112 (Q): -2.136 ----- 1.340 -0.368 -1.347 -0.765 RESID 113 (E): 1.421 ----- -1.225 -0.734 -0.890 -0.043 RESID 114 (Q): -1.115 ----- -0.218 0.153 -1.894 -0.211 RESID 115 (I): -1.192 ----- 1.094 1.444 0.626 -0.067 RESID 116 (G): 3.074 ----- 0.328 -0.070 ----- -0.057 RESID 117 (W): 0.833 ----- 0.718 2.841 -2.621 0.398 RESID 118 (M): -1.187 ----- -0.004 1.375 1.277 0.065 RESID 119 (T): -3.816 ----- -0.899 -1.032 0.094 0.040 RESID 120 (H): -0.270 ----- ----- -0.072 -2.827 -0.597 RESID 121 (N): 0.484 ----- -0.445 -1.162 1.197 -0.039 RESID 123 (P): ----- ----- 1.165 0.908 -0.399 ----- RESID 124 (I): 0.731 ----- 1.481 1.458 -0.886 -0.487 RESID 125 (P): ----- ----- -1.210 0.198 -1.768 ----- RESID 126 (V): -0.738 ----- -0.354 -0.267 -1.072 0.823 RESID 127 (G): -2.020 ----- -0.791 -0.492 ----- -0.764 RESID 128 (E): -0.524 ----- 0.590 -1.326 -1.025 -0.038 RESID 129 (I): 1.157 ----- -1.113 -0.238 -0.597 -0.043 RESID 130 (Y): -2.234 ----- 1.222 -3.930 -1.882 -0.434 RESID 131 (K): -2.728 ----- -0.906 0.119 -1.210 0.118 RESID 132 (R): -1.873 ----- 0.396 0.459 -1.177 -0.384 RESID 133 (W): 3.682 ----- -0.485 -0.690 0.086 0.286 RESID 134 (I): -0.736 ----- -0.049 -0.781 -0.550 0.482 RESID 135 (I): 1.569 ----- 0.375 0.394 -1.129 0.602 RESID 136 (L): 1.996 ----- 1.828 0.342 -1.093 -0.022 RESID 137 (G): 1.527 ----- -0.584 -0.102 ----- 0.110 RESID 138 (L): 0.746 ----- 0.251 -0.248 -0.511 1.067 RESID 139 (N): 0.370 ----- 0.357 -0.202 0.057 0.261 RESID 140 (K): -0.953 ----- -0.153 0.207 -0.786 -0.059 RESID 141 (I): 0.699 ----- 0.282 -0.512 -0.777 -0.173 RESID 142 (V): -0.473 ----- 0.859 -0.689 -0.311 0.171 RESID 143 (R): -2.485 ----- -0.498 -0.233 -1.031 -0.609 RESID 144 (M): 1.580 ----- ----- -0.615 -1.853 0.055 RESID 150 (I): ----- ----- -1.214 -6.872 ----- ----- RESID 151 (L): -0.009 ----- 2.094 0.555 -1.418 0.052 RESID 152 (D): 0.414 ----- ----- 1.006 -3.081 -0.163 RESID 154 (R): ----- ----- 0.379 -0.619 -1.574 ----- RESID 155 (Q): 1.158 ----- 1.759 -0.559 -3.158 -0.007 RESID 156 (G): 4.258 ----- -1.552 1.577 ----- 1.275 RESID 157 (P): ----- ----- -0.165 0.580 ----- ----- RESID 158 (K): -0.084 ----- -0.054 -1.529 -1.499 0.490 RESID 159 (E): 4.075 ----- -0.290 -0.485 0.672 -0.604 RESID 160 (P): ----- ----- 0.470 -0.180 -0.567 ----- RESID 161 (F): 2.698 ----- -0.309 0.114 -1.352 0.226 RESID 162 (R): -2.894 ----- -0.614 -0.119 -0.574 0.636 RESID 163 (D): 0.195 ----- 0.304 -0.021 -1.384 -0.764 RESID 164 (Y): 2.975 ----- -1.072 -2.332 -0.735 -0.130 RESID 165 (V): 1.239 ----- -0.050 -0.835 -0.288 0.288 RESID 166 (D): -0.602 ----- 0.277 -0.071 -0.294 -0.266 RESID 167 (R): 0.015 ----- 0.334 0.348 -0.880 -0.081 RESID 168 (F): 2.836 ----- ----- 0.367 ----- 0.361 RESID 193 (N): ----- ----- 1.035 0.105 -1.740 ----- RESID 194 (A): 2.505 ----- -0.848 -0.493 -2.032 -0.372 RESID 195 (N): 0.642 ----- -2.293 -1.170 -2.249 0.823 RESID 196 (P): ----- ----- 1.325 0.015 -0.633 ----- RESID 197 (D): -0.612 ----- 0.440 0.424 0.025 -0.817 RESID 198 (C): -2.955 ----- 0.369 1.432 -1.139 -0.607 RESID 199 (K): 1.543 ----- -0.385 0.892 -0.848 0.966 RESID 200 (T): -1.626 ----- -0.156 -0.230 -0.295 -0.061 RESID 201 (I): 1.929 ----- 0.171 -0.178 -0.598 -0.364 RESID 202 (L): -1.581 ----- 1.424 -0.503 -0.638 -0.077 RESID 203 (K): 0.621 ----- 1.266 0.339 -1.819 -0.067 RESID 204 (A): -0.488 ----- 1.246 1.178 -1.855 -0.304 RESID 205 (L): -1.508 ----- 0.877 1.603 -1.406 0.120 RESID 206 (G): -2.418 ----- -3.110 -0.445 ----- -1.038 RESID 207 (P): ----- ----- 0.615 -0.902 -1.153 ----- RESID 208 (G): 3.491 ----- 0.649 0.737 ----- 0.604 RESID 209 (A): 0.159 ----- 0.377 -0.658 -0.436 -0.564 RESID 210 (T): -1.482 ----- -0.249 -0.693 0.794 0.612 RESID 211 (L): -0.321 ----- 0.003 -0.803 -0.954 -0.032 RESID 212 (E): -1.396 ----- 0.724 -0.072 -1.106 -0.207 RESID 213 (E): 0.894 ----- 1.357 -0.069 -0.592 0.129 RESID 214 (M): 1.686 ----- -1.216 1.839 0.735 -0.067 RESID 215 (M): -2.534 ----- 1.402 0.167 -0.341 0.210 RESID 216 (T): 2.475 ----- -0.304 -0.563 -0.656 0.267 RESID 217 (A): -1.370 ----- 0.969 -0.058 -0.516 -0.341 RESID 218 (C): -4.468 ----- 1.561 1.696 0.079 -0.386 RESID 219 (Q): 0.676 ----- -0.040 0.296 -1.244 0.025 RESID 220 (G): -4.469 ----- 0.595 -0.537 ----- -0.187 DATA CS_STAT_INFO N RMS: 2.463 ppm Count: 168 Average Difference: -0.026 +/- 2.470 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.989 ppm Count: 179 Average Difference: -0.048 +/- 0.991 ppm DATA CS_STAT_INFO CA RMS: 1.099 ppm Count: 188 Average Difference: 0.288 +/- 1.063 ppm DATA CS_STAT_INFO CB RMS: 1.264 ppm Count: 164 Average Difference: 0.933 +/- 0.855 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 168 Average Difference: -0.014 +/- 0.459 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 117.383 4.414 RESID 2 (I): C 175.076 175.076 174.810 0.266 RESID 2 (I): CA 60.065 60.065 59.868 0.197 RESID 2 (I): CB 36.922 36.922 41.023 -4.101 RESID 2 (I): H 8.833 8.833 8.061 0.772 RESID 3 (V): N 123.386 123.386 123.754 -0.368 RESID 3 (V): C 173.600 173.600 174.027 -0.427 RESID 3 (V): CA 58.889 58.889 60.243 -1.354 RESID 3 (V): CB 34.329 34.329 36.609 -2.280 RESID 3 (V): H 8.866 8.866 8.959 -0.093 RESID 4 (Q): N 122.509 122.509 122.458 0.051 RESID 4 (Q): C 176.878 176.878 175.780 1.098 RESID 4 (Q): CA 54.598 54.598 54.319 0.279 RESID 4 (Q): CB 29.830 29.830 30.623 -0.793 RESID 4 (Q): H 8.295 8.295 8.407 -0.112 RESID 5 (N): N 124.919 124.919 123.786 1.133 RESID 5 (N): C 177.265 177.265 177.169 0.096 RESID 5 (N): CA 50.735 50.735 53.535 -2.800 RESID 5 (N): CB 38.044 38.044 39.134 -1.090 RESID 5 (N): H 8.826 8.826 8.927 -0.101 RESID 6 (L): N 119.054 119.054 121.838 -2.784 RESID 6 (L): C 178.117 178.117 177.190 0.927 RESID 6 (L): CA 57.091 57.091 57.329 -0.238 RESID 6 (L): CB 40.486 40.486 41.552 -1.066 RESID 6 (L): H 8.122 8.122 8.657 -0.535 RESID 7 (Q): N 116.418 116.418 117.201 -0.783 RESID 7 (Q): C 176.219 176.219 176.513 -0.294 RESID 7 (Q): CA 55.744 55.744 55.546 0.198 RESID 7 (Q): CB 27.704 27.704 28.109 -0.405 RESID 7 (Q): H 7.508 7.508 7.824 -0.316 RESID 8 (G): N 108.195 108.195 107.472 0.723 RESID 8 (G): C 174.173 174.173 173.915 0.258 RESID 8 (G): CA 44.989 44.989 45.126 -0.137 RESID 8 (G): H 8.030 8.030 7.684 0.346 RESID 9 (Q): N 120.479 120.479 118.951 1.528 RESID 9 (Q): C 175.131 175.131 175.345 -0.214 RESID 9 (Q): CA 53.889 53.889 55.305 -1.416 RESID 9 (Q): CB 28.735 28.735 29.305 -0.570 RESID 9 (Q): H 7.856 7.856 7.980 -0.124 RESID 10 (M): N 121.290 121.290 122.765 -1.475 RESID 10 (M): C 175.928 175.928 176.090 -0.162 RESID 10 (M): CA 53.759 53.759 54.826 -1.067 RESID 10 (M): CB 30.347 30.347 31.904 -1.558 RESID 10 (M): H 8.403 8.403 8.629 -0.226 RESID 11 (V): N 120.364 120.364 123.655 -3.291 RESID 11 (V): C 174.208 174.208 174.535 -0.327 RESID 11 (V): CA 59.235 59.235 59.399 -0.164 RESID 11 (V): CB 34.606 34.606 35.914 -1.308 RESID 11 (V): H 9.036 9.036 8.982 0.054 RESID 12 (H): N 121.877 121.877 119.699 2.178 RESID 12 (H): CA 56.827 56.827 53.995 2.832 RESID 12 (H): CB 31.713 31.713 29.932 1.781 RESID 12 (H): H 8.642 8.642 7.564 1.079 RESID 13 (Q): N 126.102 126.102 124.626 1.476 RESID 13 (Q): C 173.703 173.703 174.357 -0.654 RESID 13 (Q): CA 53.626 53.626 54.433 -0.807 RESID 13 (Q): CB 31.524 31.524 30.708 0.816 RESID 13 (Q): H 7.905 7.905 8.145 -0.240 RESID 14 (A): N 125.798 125.798 129.143 -3.345 RESID 14 (A): C 178.115 178.115 178.046 0.069 RESID 14 (A): CA 51.739 51.739 52.332 -0.593 RESID 14 (A): CB 18.009 18.009 19.561 -1.552 RESID 14 (A): H 8.248 8.248 8.388 -0.140 RESID 15 (I): N 121.853 121.853 121.866 -0.013 RESID 15 (I): C 174.670 174.670 176.621 -1.951 RESID 15 (I): CA 61.604 61.604 61.604 0.000 RESID 15 (I): CB 37.613 37.613 37.943 -0.330 RESID 15 (I): H 8.207 8.207 8.473 -0.266 RESID 16 (S): N 123.681 123.681 121.518 2.163 RESID 16 (S): C 174.298 174.298 174.630 -0.332 RESID 16 (S): CA 55.823 55.823 56.821 -0.998 RESID 16 (S): CB 63.057 63.057 63.986 -0.929 RESID 16 (S): H 8.391 8.391 8.263 0.128 RESID 17 (P): C 178.827 178.827 178.078 0.749 RESID 17 (P): CA 65.038 65.038 65.210 -0.173 RESID 17 (P): CB 31.142 31.142 31.823 -0.680 RESID 18 (R): N 116.467 116.467 116.393 0.074 RESID 18 (R): C 179.351 179.351 178.341 1.010 RESID 18 (R): CA 58.853 58.853 60.324 -1.471 RESID 18 (R): CB 28.926 28.926 30.009 -1.083 RESID 18 (R): H 7.914 7.914 7.728 0.186 RESID 19 (T): N 119.838 119.838 115.561 4.277 RESID 19 (T): C 175.796 175.796 176.389 -0.593 RESID 19 (T): CA 65.919 65.919 65.815 0.104 RESID 19 (T): CB 67.762 67.762 68.290 -0.528 RESID 19 (T): H 7.620 7.620 7.351 0.269 RESID 20 (L): N 121.383 121.383 122.948 -1.565 RESID 20 (L): C 178.591 178.591 179.621 -1.030 RESID 20 (L): CA 57.802 57.802 58.168 -0.366 RESID 20 (L): CB 40.426 40.426 41.640 -1.214 RESID 20 (L): H 7.963 7.963 8.569 -0.606 RESID 21 (N): N 116.284 116.284 117.567 -1.283 RESID 21 (N): C 177.526 177.526 177.713 -0.187 RESID 21 (N): CA 55.679 55.679 56.020 -0.341 RESID 21 (N): CB 37.657 37.657 37.834 -0.177 RESID 21 (N): H 8.518 8.518 8.336 0.182 RESID 22 (A): N 122.464 122.464 123.675 -1.211 RESID 22 (A): CA 54.486 54.486 55.181 -0.695 RESID 22 (A): CB 17.409 17.409 18.179 -0.770 RESID 22 (A): H 7.686 7.686 8.023 -0.337 RESID 23 (W): C 175.906 175.906 178.122 -2.216 RESID 23 (W): CA 58.118 58.118 60.066 -1.948 RESID 24 (V): N 118.364 118.364 119.545 -1.181 RESID 24 (V): C 178.306 178.306 177.564 0.742 RESID 24 (V): CA 66.121 66.121 65.939 0.182 RESID 24 (V): CB 30.675 30.675 31.906 -1.231 RESID 24 (V): H 8.211 8.211 8.189 0.022 RESID 25 (K): N 118.058 118.058 120.416 -2.358 RESID 25 (K): C 178.704 178.704 178.800 -0.096 RESID 25 (K): CA 58.386 58.386 59.539 -1.153 RESID 25 (K): CB 30.792 30.792 32.397 -1.605 RESID 25 (K): H 7.664 7.664 7.535 0.129 RESID 26 (V): C 177.469 177.469 177.804 -0.335 RESID 26 (V): CA 65.601 65.601 66.677 -1.076 RESID 27 (V): N 120.450 120.450 119.131 1.319 RESID 27 (V): C 179.017 179.017 177.891 1.126 RESID 27 (V): CA 65.332 65.332 66.165 -0.833 RESID 27 (V): H 7.267 7.267 7.415 -0.148 RESID 28 (E): N 120.013 120.013 118.910 1.103 RESID 28 (E): C 178.548 178.548 179.135 -0.587 RESID 28 (E): CA 58.829 58.829 59.288 -0.459 RESID 28 (E): CB 28.996 28.996 29.501 -0.505 RESID 28 (E): H 8.152 8.152 7.520 0.632 RESID 29 (E): N 116.341 116.341 118.660 -2.319 RESID 29 (E): C 178.425 178.425 178.721 -0.296 RESID 29 (E): CA 58.074 58.074 58.096 -0.022 RESID 29 (E): CB 29.963 29.963 30.286 -0.323 RESID 29 (E): H 8.016 8.016 8.012 0.004 RESID 30 (K): N 115.917 115.917 120.289 -4.372 RESID 30 (K): C 176.723 176.723 175.643 1.080 RESID 30 (K): CA 54.979 54.979 54.379 0.600 RESID 30 (K): CB 31.428 31.428 30.396 1.032 RESID 30 (K): H 8.305 8.305 8.284 0.021 RESID 31 (A): N 123.568 123.568 123.074 0.494 RESID 31 (A): C 174.002 174.002 176.895 -2.893 RESID 31 (A): CA 52.659 52.659 54.429 -1.770 RESID 31 (A): CB 16.561 16.561 18.590 -2.029 RESID 31 (A): H 7.776 7.776 7.275 0.501 RESID 32 (F): N 113.734 113.734 117.171 -3.437 RESID 32 (F): C 174.655 174.655 174.476 0.179 RESID 32 (F): CA 57.609 57.609 55.968 1.641 RESID 32 (F): CB 36.684 36.684 38.143 -1.459 RESID 32 (F): H 7.165 7.165 8.110 -0.945 RESID 33 (S): N 114.771 114.771 118.324 -3.553 RESID 33 (S): C 173.330 173.330 174.459 -1.129 RESID 33 (S): CA 56.575 56.575 57.541 -0.966 RESID 33 (S): CB 62.710 62.710 63.383 -0.673 RESID 33 (S): H 7.103 7.103 7.549 -0.446 RESID 34 (P): C 178.587 178.587 178.308 0.279 RESID 34 (P): CA 65.758 65.758 65.365 0.393 RESID 34 (P): CB 30.853 30.853 31.774 -0.921 RESID 35 (E): N 116.146 116.146 115.471 0.675 RESID 35 (E): C 177.344 177.344 178.674 -1.330 RESID 35 (E): CA 58.325 58.325 59.081 -0.756 RESID 35 (E): CB 28.896 28.896 28.722 0.174 RESID 35 (E): H 8.524 8.524 8.792 -0.268 RESID 36 (V): N 117.234 117.234 120.044 -2.810 RESID 36 (V): C 176.812 176.812 177.775 -0.963 RESID 36 (V): CA 64.662 64.662 66.329 -1.667 RESID 36 (V): CB 30.815 30.815 31.518 -0.703 RESID 36 (V): H 8.182 8.182 7.973 0.209 RESID 37 (I): N 119.576 119.576 120.320 -0.744 RESID 37 (I): C 175.364 175.364 174.895 0.469 RESID 37 (I): CA 67.294 67.294 67.245 0.049 RESID 37 (I): CB 34.073 34.073 35.553 -1.480 RESID 37 (I): H 7.438 7.438 7.539 -0.101 RESID 38 (P): C 180.208 180.208 178.813 1.395 RESID 38 (P): CA 64.949 64.949 66.156 -1.208 RESID 38 (P): CB 29.647 29.647 31.571 -1.924 RESID 39 (M): N 116.366 116.366 117.194 -0.828 RESID 39 (M): C 177.328 177.328 178.431 -1.103 RESID 39 (M): CA 57.774 57.774 57.791 -0.018 RESID 39 (M): CB 31.107 31.107 31.835 -0.728 RESID 39 (M): H 7.018 7.018 7.614 -0.596 RESID 40 (F): N 120.980 120.980 121.082 -0.102 RESID 40 (F): C 178.739 178.739 177.454 1.285 RESID 40 (F): CA 61.458 61.458 61.517 -0.059 RESID 40 (F): CB 37.615 37.615 38.963 -1.348 RESID 40 (F): H 8.748 8.748 8.952 -0.204 RESID 41 (S): N 114.837 114.837 114.958 -0.121 RESID 41 (S): C 175.784 175.784 176.592 -0.808 RESID 41 (S): CA 61.979 61.979 61.206 0.773 RESID 41 (S): H 8.327 8.327 8.066 0.261 RESID 42 (A): N 122.409 122.409 124.073 -1.664 RESID 42 (A): C 180.423 180.423 180.329 0.094 RESID 42 (A): CA 54.191 54.191 54.714 -0.523 RESID 42 (A): CB 17.418 17.418 18.553 -1.135 RESID 42 (A): H 7.703 7.703 7.554 0.149 RESID 43 (L): C 176.663 176.663 178.446 -1.783 RESID 43 (L): CA 55.701 55.701 56.973 -1.272 RESID 44 (S): N 109.630 109.630 112.460 -2.830 RESID 44 (S): C 174.789 174.789 173.821 0.968 RESID 44 (S): CA 57.060 57.060 58.014 -0.954 RESID 44 (S): CB 62.801 62.801 62.549 0.252 RESID 44 (S): H 7.083 7.083 7.538 -0.455 RESID 45 (E): N 125.573 125.573 121.500 4.073 RESID 45 (E): C 178.209 178.209 177.059 1.150 RESID 45 (E): CA 57.828 57.828 57.606 0.222 RESID 45 (E): CB 28.286 28.286 29.555 -1.268 RESID 45 (E): H 7.005 7.005 7.055 -0.050 RESID 46 (G): N 115.883 115.883 111.274 4.609 RESID 46 (G): C 174.335 174.335 174.283 0.052 RESID 46 (G): CA 45.438 45.438 44.928 0.510 RESID 46 (G): H 9.218 9.218 8.442 0.776 RESID 47 (A): N 120.289 120.289 124.776 -4.487 RESID 47 (A): C 178.457 178.457 177.061 1.396 RESID 47 (A): CA 52.699 52.699 52.059 0.639 RESID 47 (A): CB 19.300 19.300 19.529 -0.229 RESID 47 (A): H 7.425 7.425 7.467 -0.042 RESID 48 (T): N 109.456 109.456 116.257 -6.801 RESID 48 (T): C 174.625 174.625 174.508 0.117 RESID 48 (T): CA 59.497 59.497 60.268 -0.771 RESID 48 (T): CB 68.913 68.913 68.369 0.544 RESID 48 (T): H 8.714 8.714 8.119 0.595 RESID 49 (P): C 176.943 176.943 178.546 -1.603 RESID 49 (P): CA 66.751 66.751 66.338 0.413 RESID 49 (P): CB 29.736 29.736 31.566 -1.830 RESID 50 (Q): N 116.430 116.430 116.648 -0.218 RESID 50 (Q): C 178.919 178.919 178.047 0.872 RESID 50 (Q): CA 59.693 59.693 59.247 0.446 RESID 50 (Q): CB 28.084 28.084 27.892 0.192 RESID 50 (Q): H 8.343 8.343 8.516 -0.173 RESID 51 (D): N 120.777 120.777 120.528 0.249 RESID 51 (D): C 178.224 178.224 179.063 -0.839 RESID 51 (D): CA 57.243 57.243 57.256 -0.013 RESID 51 (D): CB 40.659 40.659 40.392 0.267 RESID 51 (D): H 7.911 7.911 7.637 0.274 RESID 52 (L): N 120.348 120.348 119.650 0.698 RESID 52 (L): C 178.982 178.982 179.129 -0.147 RESID 52 (L): CA 57.719 57.719 58.305 -0.586 RESID 52 (L): CB 39.370 39.370 41.795 -2.425 RESID 52 (L): H 8.047 8.047 8.269 -0.222 RESID 53 (N): N 118.184 118.184 117.678 0.506 RESID 53 (N): C 178.149 178.149 177.606 0.543 RESID 53 (N): CA 56.040 56.040 56.623 -0.583 RESID 53 (N): CB 36.716 36.716 38.491 -1.775 RESID 53 (N): H 8.598 8.598 8.400 0.198 RESID 54 (T): N 120.221 120.221 118.446 1.775 RESID 54 (T): C 177.093 177.093 176.477 0.616 RESID 54 (T): CA 66.747 66.747 66.792 -0.045 RESID 54 (T): CB 67.605 67.605 68.633 -1.028 RESID 54 (T): H 8.376 8.376 8.057 0.319 RESID 55 (M): N 120.351 120.351 119.549 0.802 RESID 55 (M): C 179.471 179.471 178.796 0.675 RESID 55 (M): CA 59.922 59.922 57.197 2.725 RESID 55 (M): CB 32.091 32.091 31.485 0.606 RESID 55 (M): H 7.899 7.899 8.005 -0.106 RESID 56 (L): N 121.056 121.056 120.283 0.773 RESID 56 (L): C 178.977 178.977 179.577 -0.600 RESID 56 (L): CA 57.792 57.792 58.170 -0.378 RESID 56 (L): CB 40.223 40.223 41.515 -1.292 RESID 56 (L): H 8.531 8.531 8.038 0.493 RESID 57 (N): N 116.462 116.462 118.033 -1.571 RESID 57 (N): C 177.102 177.102 177.939 -0.837 RESID 57 (N): CA 54.773 54.773 56.434 -1.661 RESID 57 (N): CB 37.592 37.592 38.625 -1.033 RESID 57 (N): H 8.376 8.376 8.563 -0.187 RESID 58 (T): N 111.759 111.759 115.423 -3.664 RESID 58 (T): C 174.958 174.958 175.899 -0.941 RESID 58 (T): CA 63.640 63.640 65.452 -1.812 RESID 58 (T): CB 69.069 69.069 69.137 -0.068 RESID 58 (T): H 7.485 7.485 7.845 -0.360 RESID 59 (V): N 120.111 120.111 115.124 4.987 RESID 59 (V): C 175.994 175.994 176.892 -0.898 RESID 59 (V): CA 62.564 62.564 60.824 1.740 RESID 59 (V): CB 30.523 30.523 31.281 -0.758 RESID 59 (V): H 7.304 7.304 7.541 -0.237 RESID 60 (G): N 113.268 113.268 111.037 2.231 RESID 60 (G): C 174.472 174.472 175.250 -0.778 RESID 60 (G): CA 44.892 44.892 47.310 -2.418 RESID 60 (G): H 8.192 8.192 7.510 0.682 RESID 61 (G): N 108.982 108.982 108.518 0.464 RESID 61 (G): C 173.931 173.931 175.410 -1.479 RESID 61 (G): CA 44.891 44.891 46.000 -1.109 RESID 61 (G): H 8.208 8.208 8.392 -0.184 RESID 62 (H): N 119.366 119.366 122.183 -2.817 RESID 62 (H): CA 55.375 55.375 56.015 -0.640 RESID 62 (H): CB 28.338 28.338 27.831 0.507 RESID 62 (H): H 8.250 8.250 7.790 0.460 RESID 63 (Q): N 120.109 120.109 124.950 -4.841 RESID 63 (Q): C 178.616 178.616 177.557 1.059 RESID 63 (Q): CA 60.120 60.120 59.696 0.424 RESID 63 (Q): CB 27.520 27.520 29.004 -1.484 RESID 63 (Q): H 8.314 8.314 7.965 0.349 RESID 64 (A): N 122.074 122.074 121.821 0.253 RESID 64 (A): C 180.645 180.645 179.234 1.411 RESID 64 (A): CA 54.781 54.781 54.949 -0.168 RESID 64 (A): CB 16.830 16.830 18.105 -1.275 RESID 64 (A): H 8.641 8.641 8.489 0.152 RESID 65 (A): N 122.037 122.037 121.727 0.310 RESID 65 (A): C 179.165 179.165 179.235 -0.070 RESID 65 (A): CA 54.300 54.300 55.014 -0.714 RESID 65 (A): CB 17.403 17.403 18.584 -1.181 RESID 65 (A): H 7.947 7.947 8.288 -0.341 RESID 66 (M): N 115.905 115.905 119.053 -3.148 RESID 66 (M): C 179.427 179.427 178.135 1.292 RESID 66 (M): CA 56.210 56.210 58.165 -1.955 RESID 66 (M): CB 29.680 29.680 31.947 -2.267 RESID 66 (M): H 8.328 8.328 8.499 -0.171 RESID 67 (Q): N 120.620 120.620 119.448 1.172 RESID 67 (Q): C 178.381 178.381 178.408 -0.027 RESID 67 (Q): CA 58.494 58.494 59.197 -0.703 RESID 67 (Q): CB 26.902 26.902 28.646 -1.744 RESID 67 (Q): H 8.177 8.177 8.177 -0.000 RESID 68 (M): N 119.708 119.708 118.308 1.400 RESID 68 (M): C 179.669 179.669 179.064 0.605 RESID 68 (M): CA 58.422 58.422 57.590 0.832 RESID 68 (M): CB 31.717 31.717 32.022 -0.305 RESID 68 (M): H 7.565 7.565 7.738 -0.173 RESID 69 (L): N 123.233 123.233 120.108 3.125 RESID 69 (L): C 178.454 178.454 178.919 -0.465 RESID 69 (L): CA 58.509 58.509 58.052 0.457 RESID 69 (L): CB 40.712 40.712 41.138 -0.426 RESID 69 (L): H 8.292 8.292 8.496 -0.204 RESID 70 (K): N 119.545 119.545 120.410 -0.865 RESID 70 (K): C 178.891 178.891 178.717 0.174 RESID 70 (K): CA 59.369 59.369 60.351 -0.982 RESID 70 (K): CB 30.800 30.800 32.319 -1.519 RESID 70 (K): H 8.309 8.309 8.385 -0.076 RESID 71 (E): N 119.052 119.052 118.023 1.029 RESID 71 (E): C 179.463 179.463 179.360 0.103 RESID 71 (E): CA 59.085 59.085 59.430 -0.345 RESID 71 (E): CB 28.395 28.395 29.541 -1.146 RESID 71 (E): H 8.167 8.167 7.965 0.202 RESID 72 (T): N 117.959 117.959 117.104 0.855 RESID 72 (T): C 175.916 175.916 176.525 -0.609 RESID 72 (T): CA 66.929 66.929 67.187 -0.258 RESID 72 (T): CB 68.245 68.245 68.747 -0.502 RESID 72 (T): H 7.798 7.798 7.712 0.086 RESID 73 (I): N 122.304 122.304 122.187 0.117 RESID 73 (I): C 176.862 176.862 177.543 -0.681 RESID 73 (I): CA 65.578 65.578 65.820 -0.242 RESID 73 (I): CB 37.005 37.005 37.740 -0.735 RESID 73 (I): H 8.264 8.264 8.633 -0.369 RESID 74 (N): N 116.969 116.969 118.495 -1.526 RESID 74 (N): C 178.642 178.642 177.160 1.482 RESID 74 (N): CA 55.608 55.608 56.966 -1.358 RESID 74 (N): CB 36.993 36.993 38.556 -1.563 RESID 74 (N): H 8.168 8.168 8.528 -0.360 RESID 75 (E): N 122.119 122.119 120.675 1.444 RESID 75 (E): C 179.549 179.549 178.763 0.786 RESID 75 (E): CA 58.922 58.922 59.698 -0.776 RESID 75 (E): CB 28.408 28.408 29.628 -1.220 RESID 75 (E): H 7.917 7.917 7.892 0.025 RESID 76 (E): N 120.864 120.864 119.174 1.690 RESID 76 (E): C 179.419 179.419 178.508 0.911 RESID 76 (E): CA 57.666 57.666 58.466 -0.800 RESID 76 (E): CB 26.090 26.090 28.489 -2.399 RESID 76 (E): H 8.093 8.093 8.111 -0.018 RESID 77 (A): N 124.313 124.313 121.468 2.845 RESID 77 (A): C 178.886 178.886 179.215 -0.329 RESID 77 (A): CA 54.409 54.409 54.958 -0.549 RESID 77 (A): CB 16.646 16.646 18.168 -1.522 RESID 77 (A): H 8.252 8.252 8.013 0.239 RESID 78 (A): N 119.677 119.677 121.115 -1.438 RESID 78 (A): C 181.363 181.363 179.508 1.855 RESID 78 (A): CA 54.216 54.216 54.599 -0.383 RESID 78 (A): CB 16.780 16.780 18.430 -1.651 RESID 78 (A): H 7.448 7.448 7.707 -0.259 RESID 79 (E): N 121.439 121.439 119.663 1.776 RESID 79 (E): C 178.435 178.435 178.618 -0.183 RESID 79 (E): CA 58.108 58.108 58.967 -0.859 RESID 79 (E): CB 28.086 28.086 29.743 -1.657 RESID 79 (E): H 7.703 7.703 7.619 0.084 RESID 80 (W): N 121.542 121.542 120.923 0.619 RESID 80 (W): C 179.638 179.638 178.565 1.073 RESID 80 (W): CA 61.332 61.332 60.431 0.901 RESID 80 (W): CB 28.839 28.839 29.737 -0.898 RESID 80 (W): H 8.403 8.403 8.831 -0.428 RESID 81 (D): N 120.032 120.032 116.836 3.196 RESID 81 (D): C 178.560 178.560 178.562 -0.002 RESID 81 (D): CA 57.136 57.136 57.134 0.002 RESID 81 (D): CB 38.998 38.998 39.724 -0.726 RESID 81 (D): H 8.160 8.160 8.190 -0.030 RESID 82 (R): N 121.010 121.010 119.609 1.401 RESID 82 (R): C 178.218 178.218 178.389 -0.171 RESID 82 (R): CA 58.773 58.773 58.663 0.111 RESID 82 (R): CB 29.634 29.634 30.309 -0.675 RESID 82 (R): H 7.773 7.773 7.364 0.409 RESID 83 (L): N 117.073 117.073 118.427 -1.354 RESID 83 (L): C 176.303 176.303 177.215 -0.912 RESID 83 (L): CA 54.728 54.728 56.574 -1.846 RESID 83 (L): CB 41.595 41.595 42.298 -0.703 RESID 83 (L): H 7.524 7.524 7.764 -0.240 RESID 84 (H): N 117.332 117.332 114.987 2.345 RESID 84 (H): CA 52.667 52.667 52.502 0.166 RESID 84 (H): CB 26.492 26.492 29.620 -3.128 RESID 84 (H): H 7.605 7.605 8.028 -0.423 RESID 85 (P): C 177.121 177.121 176.722 0.399 RESID 85 (P): CA 62.693 62.693 62.781 -0.088 RESID 85 (P): CB 30.970 30.970 32.467 -1.497 RESID 86 (V): N 121.026 121.026 123.106 -2.080 RESID 86 (V): C 176.285 176.285 176.681 -0.396 RESID 86 (V): CA 61.702 61.702 63.607 -1.905 RESID 86 (V): CB 31.980 31.980 32.442 -0.462 RESID 86 (V): H 8.128 8.128 8.344 -0.216 RESID 87 (H): N 125.331 125.331 124.971 0.360 RESID 87 (H): CA 55.413 55.413 55.425 -0.012 RESID 87 (H): CB 29.192 29.192 31.222 -2.030 RESID 87 (H): H 8.764 8.764 8.641 0.123 RESID 88 (A): N 127.669 127.669 128.881 -1.212 RESID 88 (A): C 177.486 177.486 178.249 -0.763 RESID 88 (A): CA 51.838 51.838 52.302 -0.464 RESID 88 (A): CB 18.382 18.382 18.735 -0.353 RESID 88 (A): H 8.390 8.390 8.457 -0.067 RESID 89 (G): N 109.329 109.329 108.377 0.952 RESID 89 (G): C 171.236 171.236 172.711 -1.475 RESID 89 (G): CA 43.948 43.948 44.063 -0.115 RESID 89 (G): H 7.941 7.941 7.201 0.740 RESID 90 (P): C 176.958 176.958 176.144 0.814 RESID 90 (P): CA 62.511 62.511 62.666 -0.155 RESID 90 (P): CB 31.228 31.228 32.464 -1.236 RESID 91 (I): N 122.182 122.182 121.465 0.717 RESID 91 (I): C 175.783 175.783 176.327 -0.544 RESID 91 (I): CA 59.715 59.715 59.510 0.205 RESID 91 (I): CB 37.690 37.690 37.236 0.454 RESID 91 (I): H 8.241 8.241 8.178 0.063 RESID 92 (A): N 130.752 130.752 130.644 0.108 RESID 92 (A): C 175.049 175.049 176.938 -1.889 RESID 92 (A): CA 50.053 50.053 50.915 -0.862 RESID 92 (A): CB 17.025 17.025 18.494 -1.469 RESID 92 (A): H 8.263 8.263 8.375 -0.112 RESID 93 (P): C 178.175 178.175 177.169 1.006 RESID 93 (P): CA 63.531 63.531 64.466 -0.935 RESID 93 (P): CB 30.598 30.598 31.849 -1.251 RESID 94 (G): N 112.274 112.274 103.683 8.591 RESID 94 (G): C 174.269 174.269 173.694 0.575 RESID 94 (G): CA 44.950 44.950 44.884 0.066 RESID 94 (G): H 8.613 8.613 8.122 0.491 RESID 95 (Q): N 120.049 120.049 118.805 1.244 RESID 95 (Q): C 175.195 175.195 175.198 -0.003 RESID 95 (Q): CA 54.181 54.181 54.208 -0.027 RESID 95 (Q): CB 28.964 28.964 31.734 -2.770 RESID 95 (Q): H 7.788 7.788 7.882 -0.094 RESID 96 (M): N 121.542 121.542 119.324 2.218 RESID 96 (M): C 176.075 176.075 175.884 0.191 RESID 96 (M): CA 54.302 54.302 54.243 0.059 RESID 96 (M): CB 33.487 33.487 34.394 -0.907 RESID 96 (M): H 8.414 8.414 8.374 0.040 RESID 97 (R): N 123.895 123.895 124.783 -0.888 RESID 97 (R): C 174.886 174.886 176.241 -1.355 RESID 97 (R): CA 54.851 54.851 56.375 -1.524 RESID 97 (R): CB 29.102 29.102 31.502 -2.400 RESID 97 (R): H 8.668 8.668 8.617 0.051 RESID 98 (E): N 123.454 123.454 125.009 -1.555 RESID 98 (E): C 174.698 174.698 175.103 -0.405 RESID 98 (E): CA 53.934 53.934 54.852 -0.918 RESID 98 (E): CB 28.870 28.870 29.683 -0.813 RESID 98 (E): H 8.640 8.640 8.663 -0.023 RESID 99 (P): C 177.310 177.310 175.993 1.317 RESID 99 (P): CA 62.255 62.255 62.298 -0.043 RESID 100 (R): N 122.249 122.249 120.145 2.104 RESID 100 (R): C 178.541 178.541 177.820 0.721 RESID 100 (R): CA 52.791 52.791 54.299 -1.508 RESID 100 (R): CB 29.651 29.651 32.419 -2.768 RESID 100 (R): H 9.705 9.705 8.499 1.206 RESID 101 (G): N 117.171 117.171 108.653 8.518 RESID 101 (G): C 176.082 176.082 176.139 -0.057 RESID 101 (G): CA 47.978 47.978 47.754 0.224 RESID 101 (G): H 11.576 11.576 8.993 2.583 RESID 102 (S): N 115.107 115.107 115.722 -0.615 RESID 102 (S): C 176.928 176.928 176.286 0.642 RESID 102 (S): CA 60.505 60.505 61.328 -0.823 RESID 102 (S): CB 61.273 61.273 62.422 -1.149 RESID 102 (S): H 9.200 9.200 8.536 0.664 RESID 103 (D): N 123.327 123.327 122.744 0.583 RESID 103 (D): C 179.792 179.792 178.023 1.769 RESID 103 (D): CA 56.436 56.436 57.215 -0.779 RESID 103 (D): CB 40.660 40.660 40.463 0.197 RESID 103 (D): H 7.313 7.313 7.414 -0.101 RESID 104 (I): N 126.089 126.089 119.136 6.953 RESID 104 (I): C 172.708 172.708 176.508 -3.800 RESID 104 (I): CA 65.268 65.268 64.112 1.156 RESID 104 (I): CB 35.733 35.733 37.634 -1.901 RESID 104 (I): H 7.376 7.376 7.549 -0.173 RESID 105 (A): N 112.574 112.574 118.287 -5.713 RESID 105 (A): C 177.245 177.245 177.087 0.158 RESID 105 (A): CA 50.158 50.158 51.612 -1.454 RESID 105 (A): CB 17.583 17.583 19.213 -1.630 RESID 105 (A): H 6.905 6.905 7.599 -0.694 RESID 106 (G): N 102.545 102.545 105.740 -3.195 RESID 106 (G): C 173.806 173.806 175.461 -1.655 RESID 106 (G): CA 44.935 44.935 46.111 -1.177 RESID 106 (G): H 6.901 6.901 7.420 -0.519 RESID 107 (T): N 113.545 113.545 116.256 -2.711 RESID 107 (T): C 176.994 176.994 175.693 1.301 RESID 107 (T): CA 63.491 63.491 65.076 -1.585 RESID 107 (T): CB 68.163 68.163 69.005 -0.842 RESID 107 (T): H 8.167 8.167 7.916 0.251 RESID 108 (T): N 106.587 106.587 114.960 -8.373 RESID 108 (T): C 173.286 173.286 173.326 -0.040 RESID 108 (T): CA 60.644 60.644 61.878 -1.234 RESID 108 (T): CB 68.841 68.841 69.549 -0.708 RESID 108 (T): H 7.078 7.078 7.585 -0.507 RESID 109 (S): N 112.545 112.545 116.084 -3.539 RESID 109 (S): C 174.072 174.072 173.194 0.878 RESID 109 (S): CA 53.759 53.759 56.728 -2.969 RESID 109 (S): CB 65.925 65.925 65.386 0.539 RESID 109 (S): H 7.063 7.063 7.822 -0.759 RESID 110 (T): N 113.000 113.000 117.280 -4.280 RESID 110 (T): C 175.876 175.876 175.151 0.725 RESID 110 (T): CA 59.109 59.109 61.529 -2.420 RESID 110 (T): CB 70.769 70.769 70.174 0.595 RESID 110 (T): H 8.787 8.787 8.426 0.361 RESID 111 (L): N 122.955 122.955 125.390 -2.435 RESID 111 (L): C 178.190 178.190 178.393 -0.203 RESID 111 (L): CA 57.509 57.509 58.031 -0.521 RESID 111 (L): CB 39.984 39.984 41.330 -1.346 RESID 111 (L): H 8.744 8.744 8.473 0.271 RESID 112 (Q): N 116.038 116.038 118.035 -1.997 RESID 112 (Q): C 179.694 179.694 178.114 1.580 RESID 112 (Q): CA 59.104 59.104 59.751 -0.647 RESID 112 (Q): CB 26.831 26.831 27.880 -1.049 RESID 112 (Q): H 8.087 8.087 8.731 -0.644 RESID 113 (E): N 121.141 121.141 119.412 1.729 RESID 113 (E): C 177.739 177.739 178.938 -1.199 RESID 113 (E): CA 58.363 58.363 59.234 -0.871 RESID 113 (E): CB 28.268 28.268 28.938 -0.669 RESID 113 (E): H 7.597 7.597 8.468 -0.871 RESID 114 (Q): N 118.191 118.191 119.380 -1.189 RESID 114 (Q): C 178.242 178.242 178.669 -0.427 RESID 114 (Q): CA 59.584 59.584 59.454 0.130 RESID 114 (Q): CB 26.944 26.944 28.973 -2.029 RESID 114 (Q): H 7.939 7.939 8.179 -0.240 RESID 115 (I): N 118.450 118.450 120.040 -1.590 RESID 115 (I): C 179.560 179.560 178.174 1.386 RESID 115 (I): CA 65.128 65.128 64.970 0.158 RESID 115 (I): CB 37.374 37.374 37.747 -0.373 RESID 115 (I): H 8.568 8.568 8.664 -0.096 RESID 116 (G): N 111.333 111.333 108.232 3.101 RESID 116 (G): C 176.068 176.068 175.583 0.485 RESID 116 (G): CA 46.753 46.753 46.817 -0.064 RESID 116 (G): H 8.096 8.096 8.127 -0.031 RESID 117 (W): N 121.898 121.898 121.047 0.851 RESID 117 (W): C 178.922 178.922 178.208 0.714 RESID 117 (W): CA 61.621 61.621 58.745 2.876 RESID 117 (W): CB 26.857 26.857 29.501 -2.644 RESID 117 (W): H 8.209 8.209 7.825 0.384 RESID 118 (M): N 116.542 116.542 117.958 -1.416 RESID 118 (M): C 177.388 177.388 177.354 0.034 RESID 118 (M): CA 59.236 59.236 57.821 1.415 RESID 118 (M): CB 33.926 33.926 32.560 1.366 RESID 118 (M): H 8.444 8.444 8.393 0.051 RESID 119 (T): N 105.059 105.059 108.557 -3.498 RESID 119 (T): C 173.698 173.698 174.530 -0.832 RESID 119 (T): CA 60.733 60.733 61.777 -1.044 RESID 119 (T): CB 69.513 69.513 69.448 0.065 RESID 119 (T): H 7.846 7.846 7.841 0.005 RESID 120 (H): N 123.771 123.771 123.637 0.134 RESID 120 (H): CA 56.833 56.833 57.029 -0.196 RESID 120 (H): CB 28.064 28.064 31.420 -3.356 RESID 120 (H): H 7.164 7.164 7.624 -0.460 RESID 121 (N): N 119.903 119.903 119.896 0.007 RESID 121 (N): C 172.676 172.676 173.233 -0.557 RESID 121 (N): CA 48.856 48.856 50.193 -1.337 RESID 121 (N): CB 39.097 39.097 38.457 0.640 RESID 121 (N): H 7.343 7.343 7.249 0.094 RESID 123 (P): C 177.534 177.534 176.058 1.476 RESID 123 (P): CA 63.741 63.741 63.321 0.420 RESID 123 (P): CB 31.775 31.775 32.281 -0.506 RESID 124 (I): N 122.849 122.849 122.084 0.765 RESID 124 (I): C 176.283 176.283 174.816 1.467 RESID 124 (I): CA 58.730 58.730 57.241 1.489 RESID 124 (I): CB 37.233 37.233 38.060 -0.827 RESID 124 (I): H 8.169 8.169 8.646 -0.477 RESID 125 (P): C 176.868 176.868 178.074 -1.206 RESID 125 (P): CA 62.385 62.385 62.266 0.119 RESID 125 (P): CB 27.782 27.782 29.531 -1.749 RESID 126 (V): N 116.294 116.294 117.053 -0.759 RESID 126 (V): C 176.590 176.590 177.146 -0.556 RESID 126 (V): CA 65.363 65.363 65.783 -0.420 RESID 126 (V): CB 29.835 29.835 30.995 -1.161 RESID 126 (V): H 8.970 8.970 8.045 0.925 RESID 127 (G): N 106.447 106.447 108.280 -1.833 RESID 127 (G): C 174.703 174.703 175.422 -0.719 RESID 127 (G): CA 46.749 46.749 47.189 -0.440 RESID 127 (G): H 7.652 7.652 8.445 -0.793 RESID 128 (E): N 121.623 121.623 122.087 -0.464 RESID 128 (E): C 179.564 179.564 178.836 0.728 RESID 128 (E): CA 57.803 57.803 59.008 -1.205 RESID 128 (E): CB 28.431 28.431 29.526 -1.095 RESID 128 (E): H 7.487 7.487 7.615 -0.128 RESID 129 (I): N 121.512 121.512 120.170 1.342 RESID 129 (I): C 176.160 176.160 177.274 -1.114 RESID 129 (I): CA 64.812 64.812 65.067 -0.255 RESID 129 (I): CB 37.048 37.048 37.828 -0.780 RESID 129 (I): H 7.989 7.989 8.031 -0.042 RESID 130 (Y): N 117.173 117.173 119.387 -2.214 RESID 130 (Y): C 178.253 178.253 176.999 1.254 RESID 130 (Y): CA 55.781 55.781 59.683 -3.902 RESID 130 (Y): CB 35.821 35.821 37.713 -1.892 RESID 130 (Y): H 7.165 7.165 7.631 -0.466 RESID 131 (K): N 116.783 116.783 119.471 -2.688 RESID 131 (K): C 177.704 177.704 178.543 -0.839 RESID 131 (K): CA 59.987 59.987 59.742 0.245 RESID 131 (K): CB 31.065 31.065 32.152 -1.087 RESID 131 (K): H 7.893 7.893 7.799 0.094 RESID 132 (R): N 118.109 118.109 119.659 -1.550 RESID 132 (R): C 179.163 179.163 178.371 0.792 RESID 132 (R): CA 59.443 59.443 59.785 -0.342 RESID 132 (R): CB 28.311 28.311 30.085 -1.774 RESID 132 (R): H 7.444 7.444 7.838 -0.394 RESID 133 (W): N 122.208 122.208 118.438 3.770 RESID 133 (W): C 178.412 178.412 178.931 -0.519 RESID 133 (W): CA 57.982 57.982 58.514 -0.532 RESID 133 (W): CB 28.473 28.473 28.415 0.058 RESID 133 (W): H 7.848 7.848 7.508 0.340 RESID 134 (I): N 119.377 119.377 120.073 -0.696 RESID 134 (I): C 178.229 178.229 178.275 -0.046 RESID 134 (I): CA 64.967 64.967 65.740 -0.773 RESID 134 (I): CB 36.899 36.899 37.448 -0.549 RESID 134 (I): H 8.366 8.366 7.859 0.507 RESID 135 (I): N 121.583 121.583 120.016 1.567 RESID 135 (I): C 178.458 178.458 178.086 0.372 RESID 135 (I): CA 65.759 65.759 65.373 0.386 RESID 135 (I): CB 36.560 36.560 37.702 -1.142 RESID 135 (I): H 8.721 8.721 8.120 0.601 RESID 136 (L): N 122.910 122.910 121.773 1.137 RESID 136 (L): C 180.667 180.667 178.263 2.404 RESID 136 (L): CA 58.390 58.390 58.061 0.329 RESID 136 (L): CB 40.278 40.278 41.360 -1.082 RESID 136 (L): H 8.195 8.195 8.264 -0.069 RESID 137 (G): N 108.295 108.295 106.762 1.533 RESID 137 (G): C 175.559 175.559 176.138 -0.579 RESID 137 (G): CA 47.061 47.061 47.159 -0.098 RESID 137 (G): H 8.105 8.105 7.984 0.121 RESID 138 (L): N 123.082 123.082 122.543 0.539 RESID 138 (L): C 178.850 178.850 178.720 0.130 RESID 138 (L): CA 57.568 57.568 57.798 -0.230 RESID 138 (L): CB 40.986 40.986 41.599 -0.613 RESID 138 (L): H 9.333 9.333 8.342 0.991 RESID 139 (N): N 117.938 117.938 117.623 0.315 RESID 139 (N): C 177.742 177.742 177.486 0.256 RESID 139 (N): CA 56.583 56.583 56.473 0.110 RESID 139 (N): CB 38.574 38.574 38.358 0.216 RESID 139 (N): H 8.607 8.607 8.349 0.258 RESID 140 (K): N 119.634 119.634 120.047 -0.413 RESID 140 (K): C 178.941 178.941 179.173 -0.232 RESID 140 (K): CA 59.532 59.532 59.520 0.012 RESID 140 (K): CB 31.590 31.590 32.413 -0.824 RESID 140 (K): H 7.489 7.489 7.587 -0.098 RESID 141 (I): N 120.495 120.495 120.826 -0.331 RESID 141 (I): C 178.242 178.242 177.566 0.676 RESID 141 (I): CA 64.715 64.715 65.369 -0.654 RESID 141 (I): CB 37.361 37.361 38.013 -0.652 RESID 141 (I): H 7.820 7.820 7.932 -0.112 RESID 142 (V): N 118.963 118.963 120.713 -1.750 RESID 142 (V): C 178.837 178.837 177.455 1.382 RESID 142 (V): CA 65.102 65.102 65.993 -0.891 RESID 142 (V): CB 30.802 30.802 31.917 -1.115 RESID 142 (V): H 8.420 8.420 8.236 0.184 RESID 143 (R): N 118.110 118.110 118.199 -0.089 RESID 143 (R): C 177.905 177.905 177.797 0.108 RESID 143 (R): CA 58.020 58.020 58.996 -0.976 RESID 143 (R): CB 29.103 29.103 30.229 -1.126 RESID 143 (R): H 7.513 7.513 7.926 -0.413 RESID 144 (M): N 118.063 118.063 117.453 0.610 RESID 144 (M): CA 57.002 57.002 56.642 0.360 RESID 144 (M): CB 31.937 31.937 32.394 -0.457 RESID 144 (M): H 7.708 7.708 7.652 0.056 RESID 150 (I): C 175.950 175.950 176.464 -0.514 RESID 150 (I): CA 54.937 54.937 61.513 -6.576 RESID 151 (L): N 121.739 121.739 122.154 -0.415 RESID 151 (L): C 179.081 179.081 177.450 1.631 RESID 151 (L): CA 57.887 57.887 57.481 0.406 RESID 151 (L): CB 40.276 40.276 42.184 -1.908 RESID 151 (L): H 8.088 8.088 8.329 -0.241 RESID 152 (D): N 116.919 116.919 115.119 1.800 RESID 152 (D): CA 54.733 54.733 53.046 1.687 RESID 152 (D): CB 37.577 37.577 40.964 -3.387 RESID 152 (D): H 8.280 8.280 8.396 -0.116 RESID 154 (R): C 175.767 175.767 175.220 0.547 RESID 154 (R): CA 53.765 53.765 54.408 -0.643 RESID 154 (R): CB 31.828 31.828 33.460 -1.632 RESID 155 (Q): N 127.597 127.597 126.150 1.447 RESID 155 (Q): C 177.138 177.138 175.309 1.829 RESID 155 (Q): CA 55.402 55.402 55.939 -0.537 RESID 155 (Q): CB 26.369 26.369 29.493 -3.124 RESID 155 (Q): H 7.702 7.702 7.748 -0.046 RESID 156 (G): N 116.971 116.971 112.700 4.271 RESID 156 (G): C 173.487 173.487 175.045 -1.558 RESID 156 (G): CA 44.620 44.620 43.051 1.569 RESID 156 (G): H 9.766 9.766 8.501 1.265 RESID 157 (P): C 177.024 177.024 177.090 -0.066 RESID 157 (P): CA 65.236 65.236 64.658 0.578 RESID 158 (K): N 115.398 115.398 114.340 1.058 RESID 158 (K): C 175.647 175.647 175.882 -0.235 RESID 158 (K): CA 53.552 53.552 55.185 -1.633 RESID 158 (K): CB 31.288 31.288 32.999 -1.711 RESID 158 (K): H 8.449 8.449 7.989 0.460 RESID 159 (E): N 126.015 126.015 122.891 3.124 RESID 159 (E): C 174.613 174.613 174.854 -0.241 RESID 159 (E): CA 53.094 53.094 54.021 -0.927 RESID 159 (E): CB 30.960 30.960 29.956 1.004 RESID 159 (E): H 6.965 6.965 7.563 -0.598 RESID 160 (P): C 177.549 177.549 177.256 0.293 RESID 160 (P): CA 62.981 62.981 63.288 -0.307 RESID 160 (P): CB 31.569 31.569 32.209 -0.640 RESID 161 (F): N 128.330 128.330 125.758 2.572 RESID 161 (F): C 176.802 176.802 177.119 -0.317 RESID 161 (F): CA 62.509 62.509 62.329 0.180 RESID 161 (F): CB 38.425 38.425 39.793 -1.368 RESID 161 (F): H 9.365 9.365 9.155 0.210 RESID 162 (R): N 115.935 115.935 118.882 -2.947 RESID 162 (R): C 177.306 177.306 177.925 -0.619 RESID 162 (R): CA 59.309 59.309 59.366 -0.057 RESID 162 (R): CB 28.973 28.973 29.554 -0.581 RESID 162 (R): H 8.955 8.955 8.331 0.624 RESID 163 (D): N 119.341 119.341 119.234 0.107 RESID 163 (D): C 178.200 178.200 177.901 0.299 RESID 163 (D): CA 56.673 56.673 56.703 -0.030 RESID 163 (D): CB 39.404 39.404 40.737 -1.333 RESID 163 (D): H 6.915 6.915 7.717 -0.802 RESID 164 (Y): N 124.517 124.517 121.421 3.096 RESID 164 (Y): C 176.010 176.010 177.176 -1.166 RESID 164 (Y): CA 59.022 59.022 60.985 -1.963 RESID 164 (Y): CB 37.334 37.334 38.277 -0.943 RESID 164 (Y): H 7.449 7.449 7.618 -0.169 RESID 165 (V): N 120.308 120.308 118.758 1.550 RESID 165 (V): C 177.809 177.809 178.097 -0.288 RESID 165 (V): CA 66.119 66.119 66.933 -0.814 RESID 165 (V): CB 30.516 30.516 30.443 0.073 RESID 165 (V): H 8.233 8.233 7.966 0.267 RESID 166 (D): N 118.556 118.556 119.829 -1.273 RESID 166 (D): C 178.967 178.967 178.695 0.272 RESID 166 (D): CA 57.397 57.397 57.543 -0.146 RESID 166 (D): CB 40.402 40.402 40.719 -0.317 RESID 166 (D): H 7.477 7.477 7.832 -0.355 RESID 167 (R): N 119.305 119.305 119.688 -0.383 RESID 167 (R): C 179.130 179.130 178.650 0.480 RESID 167 (R): CA 59.632 59.632 58.978 0.654 RESID 167 (R): CB 29.301 29.301 30.053 -0.752 RESID 167 (R): H 7.763 7.763 7.882 -0.119 RESID 168 (F): N 124.615 124.615 121.529 3.086 RESID 168 (F): CA 61.879 61.879 61.287 0.592 RESID 168 (F): H 8.964 8.964 8.581 0.383 RESID 193 (N): C 175.073 175.073 173.921 1.152 RESID 193 (N): CA 52.412 52.412 52.441 -0.029 RESID 193 (N): CB 37.527 37.527 39.385 -1.858 RESID 194 (A): N 124.930 124.930 122.198 2.732 RESID 194 (A): C 175.707 175.707 176.464 -0.757 RESID 194 (A): CA 51.299 51.299 52.030 -0.731 RESID 194 (A): CB 17.885 17.885 19.906 -2.021 RESID 194 (A): H 7.170 7.170 7.473 -0.303 RESID 195 (N): N 119.594 119.594 118.667 0.927 RESID 195 (N): C 172.979 172.979 175.416 -2.437 RESID 195 (N): CA 50.967 50.967 51.879 -0.912 RESID 195 (N): CB 34.808 34.808 37.189 -2.381 RESID 195 (N): H 8.983 8.983 8.047 0.936 RESID 196 (P): C 178.957 178.957 177.990 0.967 RESID 196 (P): CA 66.313 66.313 66.343 -0.030 RESID 196 (P): CB 31.188 31.188 31.749 -0.561 RESID 197 (D): N 115.874 115.874 117.134 -1.260 RESID 197 (D): C 179.114 179.114 178.755 0.359 RESID 197 (D): CA 56.882 56.882 56.833 0.049 RESID 197 (D): CB 40.320 40.320 40.380 -0.060 RESID 197 (D): H 7.625 7.625 8.634 -1.009 RESID 198 (C): N 116.924 116.924 119.826 -2.902 RESID 198 (C): C 176.465 176.465 176.108 0.357 RESID 198 (C): CA 63.169 63.169 61.465 1.704 RESID 198 (C): CB 27.167 27.167 28.158 -0.991 RESID 198 (C): H 8.464 8.464 9.166 -0.702 RESID 199 (K): N 122.133 122.133 121.013 1.120 RESID 199 (K): C 178.115 178.115 178.548 -0.433 RESID 199 (K): CA 60.964 60.964 60.045 0.919 RESID 199 (K): CB 31.361 31.361 32.260 -0.899 RESID 199 (K): H 9.412 9.412 8.506 0.906 RESID 200 (T): N 113.262 113.262 115.118 -1.856 RESID 200 (T): C 176.415 176.415 176.449 -0.034 RESID 200 (T): CA 66.219 66.219 66.415 -0.196 RESID 200 (T): CB 68.297 68.297 68.581 -0.284 RESID 200 (T): H 7.494 7.494 7.603 -0.109 RESID 201 (I): N 122.732 122.732 120.533 2.199 RESID 201 (I): C 178.415 178.415 178.524 -0.109 RESID 201 (I): CA 63.967 63.967 62.788 1.179 RESID 201 (I): CB 37.242 37.242 37.096 0.146 RESID 201 (I): H 6.728 6.728 7.145 -0.417 RESID 202 (L): N 119.251 119.251 120.891 -1.640 RESID 202 (L): C 180.658 180.658 179.273 1.385 RESID 202 (L): CA 57.064 57.064 57.982 -0.918 RESID 202 (L): CB 40.987 40.987 41.272 -0.285 RESID 202 (L): H 8.385 8.385 8.550 -0.165 RESID 203 (K): N 119.240 119.240 117.495 1.745 RESID 203 (K): C 178.347 178.347 177.248 1.099 RESID 203 (K): CA 58.297 58.297 58.141 0.156 RESID 203 (K): CB 30.704 30.704 32.505 -1.801 RESID 203 (K): H 8.395 8.395 8.451 -0.056 RESID 204 (A): N 120.584 120.584 120.849 -0.265 RESID 204 (A): C 178.811 178.811 177.587 1.224 RESID 204 (A): CA 52.939 52.939 51.860 1.079 RESID 204 (A): CB 17.462 17.462 19.369 -1.907 RESID 204 (A): H 7.115 7.115 7.411 -0.296 RESID 205 (L): N 118.684 118.684 120.189 -1.505 RESID 205 (L): C 178.468 178.468 177.809 0.659 RESID 205 (L): CA 55.890 55.890 54.039 1.851 RESID 205 (L): CB 41.404 41.404 42.854 -1.450 RESID 205 (L): H 7.352 7.352 7.186 0.166 RESID 206 (G): N 104.984 104.984 107.535 -2.551 RESID 206 (G): C 171.732 171.732 174.643 -2.911 RESID 206 (G): CA 43.912 43.912 44.173 -0.262 RESID 206 (G): H 7.381 7.381 8.396 -1.015 RESID 207 (P): C 178.227 178.227 177.669 0.558 RESID 207 (P): CA 63.017 63.017 63.822 -0.805 RESID 207 (P): CB 30.945 30.945 32.036 -1.091 RESID 208 (G): N 110.320 110.320 106.530 3.790 RESID 208 (G): C 174.622 174.622 173.533 1.089 RESID 208 (G): CA 44.911 44.911 44.434 0.478 RESID 208 (G): H 8.686 8.686 8.295 0.391 RESID 209 (A): N 123.707 123.707 125.993 -2.286 RESID 209 (A): C 177.737 177.737 177.688 0.049 RESID 209 (A): CA 52.003 52.003 52.291 -0.288 RESID 209 (A): CB 18.744 18.744 19.399 -0.655 RESID 209 (A): H 7.150 7.150 7.814 -0.664 RESID 210 (T): N 113.619 113.619 115.342 -1.723 RESID 210 (T): C 175.876 175.876 176.230 -0.354 RESID 210 (T): CA 60.024 60.024 60.674 -0.650 RESID 210 (T): CB 70.901 70.901 70.657 0.244 RESID 210 (T): H 8.527 8.527 8.118 0.409 RESID 211 (L): N 122.955 122.955 124.043 -1.088 RESID 211 (L): C 179.156 179.156 179.212 -0.056 RESID 211 (L): CA 57.708 57.708 58.587 -0.878 RESID 211 (L): CB 40.105 40.105 41.543 -1.438 RESID 211 (L): H 8.744 8.744 8.731 0.013 RESID 212 (E): N 117.895 117.895 119.225 -1.330 RESID 212 (E): C 179.562 179.562 178.730 0.832 RESID 212 (E): CA 59.890 59.890 59.743 0.146 RESID 212 (E): CB 28.175 28.175 29.207 -1.032 RESID 212 (E): H 8.475 8.475 8.703 -0.228 RESID 213 (E): N 120.952 120.952 120.014 0.938 RESID 213 (E): C 180.145 180.145 178.844 1.301 RESID 213 (E): CA 58.972 58.972 59.267 -0.295 RESID 213 (E): CB 28.702 28.702 29.505 -0.803 RESID 213 (E): H 7.697 7.697 7.558 0.139 RESID 214 (M): N 120.336 120.336 118.986 1.350 RESID 214 (M): C 177.479 177.479 178.457 -0.978 RESID 214 (M): CA 59.799 59.799 59.699 0.100 RESID 214 (M): CB 32.189 32.189 32.645 -0.456 RESID 214 (M): H 8.425 8.425 8.417 0.008 RESID 215 (M): N 117.288 117.288 119.600 -2.312 RESID 215 (M): C 179.727 179.727 178.215 1.512 RESID 215 (M): CA 58.940 58.940 58.518 0.422 RESID 215 (M): CB 31.779 31.779 32.149 -0.370 RESID 215 (M): H 8.724 8.724 8.393 0.331 RESID 216 (T): N 117.071 117.071 115.720 1.351 RESID 216 (T): C 176.723 176.723 177.172 -0.449 RESID 216 (T): CA 66.075 66.075 66.099 -0.024 RESID 216 (T): CB 68.086 68.086 68.782 -0.696 RESID 216 (T): H 8.249 8.249 8.002 0.247 RESID 217 (A): N 123.326 123.326 124.477 -1.151 RESID 217 (A): C 179.598 179.598 178.439 1.159 RESID 217 (A): CA 54.428 54.428 54.370 0.058 RESID 217 (A): CB 18.026 18.026 18.539 -0.513 RESID 217 (A): H 7.888 7.888 8.064 -0.176 RESID 218 (C): N 111.345 111.345 116.208 -4.863 RESID 218 (C): C 175.569 175.569 174.057 1.512 RESID 218 (C): CA 59.945 59.945 58.030 1.915 RESID 218 (C): CB 27.627 27.627 28.467 -0.840 RESID 218 (C): H 7.323 7.323 7.637 -0.314 RESID 219 (Q): N 122.489 122.489 121.807 0.682 RESID 219 (Q): C 176.515 176.515 176.351 0.164 RESID 219 (Q): CA 57.867 57.867 57.032 0.835 RESID 219 (Q): CB 27.685 27.685 28.317 -0.632 RESID 219 (Q): H 7.449 7.449 7.386 0.063 RESID 220 (G): N 109.961 109.961 113.666 -3.705 RESID 220 (G): C 174.537 174.537 174.023 0.514 RESID 220 (G): CA 44.908 44.908 45.328 -0.420 RESID 220 (G): H 8.537 8.537 8.732 -0.195 N HA C CA CB H RESID 3 (V): -0.368 ----- -0.427 -1.354 -2.280 -0.093 RESID 4 (Q): 0.051 ----- 1.098 0.279 -0.793 -0.112 RESID 5 (N): 1.133 ----- 0.096 -2.800 -1.090 -0.101 RESID 6 (L): -2.784 ----- 0.927 -0.238 -1.066 -0.535 RESID 7 (Q): -0.783 ----- -0.294 0.198 -0.405 -0.316 RESID 8 (G): 0.723 ----- 0.258 -0.137 ----- 0.346 RESID 9 (Q): 1.528 ----- -0.214 -1.416 -0.570 -0.124 RESID 10 (M): -1.475 ----- -0.162 -1.067 -1.558 -0.226 RESID 11 (V): -3.291 ----- -0.327 -0.164 -1.308 0.054 RESID 12 (H): 2.178 ----- ----- 2.832 1.781 1.079 RESID 13 (Q): 1.476 ----- -0.654 -0.807 0.816 -0.240 RESID 14 (A): -3.345 ----- 0.069 -0.593 -1.552 -0.140 RESID 15 (I): -0.013 ----- -1.951 0.000 -0.330 -0.266 RESID 16 (S): 2.163 ----- -0.332 -0.998 -0.929 0.128 RESID 17 (P): ----- ----- 0.749 -0.173 -0.680 ----- RESID 18 (R): 0.074 ----- 1.010 -1.471 -1.083 0.186 RESID 19 (T): 4.277 ----- -0.593 0.104 -0.528 0.269 RESID 20 (L): -1.565 ----- -1.030 -0.366 -1.214 -0.606 RESID 21 (N): -1.283 ----- -0.187 -0.341 -0.177 0.182 RESID 22 (A): -1.211 ----- ----- -0.695 -0.770 -0.337 RESID 23 (W): ----- ----- -2.216 -1.948 ----- ----- RESID 24 (V): -1.181 ----- 0.742 0.182 -1.231 0.022 RESID 25 (K): -2.358 ----- -0.096 -1.153 -1.605 0.129 RESID 26 (V): ----- ----- -0.335 -1.076 ----- ----- RESID 27 (V): 1.319 ----- 1.126 -0.833 ----- -0.148 RESID 28 (E): 1.103 ----- -0.587 -0.459 -0.505 0.632 RESID 29 (E): -2.319 ----- -0.296 -0.022 -0.323 0.004 RESID 30 (K): -4.372 ----- 1.080 0.600 1.032 0.021 RESID 31 (A): 0.494 ----- -2.893 -1.770 -2.029 0.501 RESID 32 (F): -3.437 ----- 0.179 1.641 -1.459 -0.945 RESID 33 (S): -3.553 ----- -1.129 -0.966 -0.673 -0.446 RESID 34 (P): ----- ----- 0.279 0.393 -0.921 ----- RESID 35 (E): 0.675 ----- -1.330 -0.756 0.174 -0.268 RESID 36 (V): -2.810 ----- -0.963 -1.667 -0.703 0.209 RESID 37 (I): -0.744 ----- 0.469 0.049 -1.480 -0.101 RESID 38 (P): ----- ----- 1.395 -1.208 -1.924 ----- RESID 39 (M): -0.828 ----- -1.103 -0.018 -0.728 -0.596 RESID 40 (F): -0.102 ----- 1.285 -0.059 -1.348 -0.204 RESID 41 (S): -0.121 ----- -0.808 0.773 ----- 0.261 RESID 42 (A): -1.664 ----- 0.094 -0.523 -1.135 0.149 RESID 43 (L): ----- ----- -1.783 -1.272 ----- ----- RESID 44 (S): -2.830 ----- 0.968 -0.954 0.252 -0.455 RESID 45 (E): 4.073 ----- 1.150 0.222 -1.268 -0.050 RESID 46 (G): 4.609 ----- 0.052 0.510 ----- 0.776 RESID 47 (A): -4.487 ----- 1.396 0.639 -0.229 -0.042 RESID 48 (T): -6.801 ----- 0.117 -0.771 0.544 0.595 RESID 49 (P): ----- ----- -1.603 0.413 -1.830 ----- RESID 50 (Q): -0.218 ----- 0.872 0.446 0.192 -0.173 RESID 51 (D): 0.249 ----- -0.839 -0.013 0.267 0.274 RESID 52 (L): 0.698 ----- -0.147 -0.586 -2.425 -0.222 RESID 53 (N): 0.506 ----- 0.543 -0.583 -1.775 0.198 RESID 54 (T): 1.775 ----- 0.616 -0.045 -1.028 0.319 RESID 55 (M): 0.802 ----- 0.675 2.725 0.606 -0.106 RESID 56 (L): 0.773 ----- -0.600 -0.378 -1.292 0.493 RESID 57 (N): -1.571 ----- -0.837 -1.661 -1.033 -0.187 RESID 58 (T): -3.664 ----- -0.941 -1.812 -0.068 -0.360 RESID 59 (V): 4.987 ----- -0.898 1.740 -0.758 -0.237 RESID 60 (G): 2.231 ----- -0.778 -2.418 ----- 0.682 RESID 61 (G): 0.464 ----- -1.479 -1.109 ----- -0.184 RESID 62 (H): -2.817 ----- ----- -0.640 0.507 0.460 RESID 63 (Q): -4.841 ----- 1.059 0.424 -1.484 0.349 RESID 64 (A): 0.253 ----- 1.411 -0.168 -1.275 0.152 RESID 65 (A): 0.310 ----- -0.070 -0.714 -1.181 -0.341 RESID 66 (M): -3.148 ----- 1.292 -1.955 -2.267 -0.171 RESID 67 (Q): 1.172 ----- -0.027 -0.703 -1.744 -0.000 RESID 68 (M): 1.400 ----- 0.605 0.832 -0.305 -0.173 RESID 69 (L): 3.125 ----- -0.465 0.457 -0.426 -0.204 RESID 70 (K): -0.865 ----- 0.174 -0.982 -1.519 -0.076 RESID 71 (E): 1.029 ----- 0.103 -0.345 -1.146 0.202 RESID 72 (T): 0.855 ----- -0.609 -0.258 -0.502 0.086 RESID 73 (I): 0.117 ----- -0.681 -0.242 -0.735 -0.369 RESID 74 (N): -1.526 ----- 1.482 -1.358 -1.563 -0.360 RESID 75 (E): 1.444 ----- 0.786 -0.776 -1.220 0.025 RESID 76 (E): 1.690 ----- 0.911 -0.800 -2.399 -0.018 RESID 77 (A): 2.845 ----- -0.329 -0.549 -1.522 0.239 RESID 78 (A): -1.438 ----- 1.855 -0.383 -1.651 -0.259 RESID 79 (E): 1.776 ----- -0.183 -0.859 -1.657 0.084 RESID 80 (W): 0.619 ----- 1.073 0.901 -0.898 -0.428 RESID 81 (D): 3.196 ----- -0.002 0.002 -0.726 -0.030 RESID 82 (R): 1.401 ----- -0.171 0.111 -0.675 0.409 RESID 83 (L): -1.354 ----- -0.912 -1.846 -0.703 -0.240 RESID 84 (H): 2.345 ----- ----- 0.166 -3.128 -0.423 RESID 85 (P): ----- ----- 0.399 -0.088 -1.497 ----- RESID 86 (V): -2.080 ----- -0.396 -1.905 -0.462 -0.216 RESID 87 (H): 0.360 ----- ----- -0.012 -2.030 0.123 RESID 88 (A): -1.212 ----- -0.763 -0.464 -0.353 -0.067 RESID 89 (G): 0.952 ----- -1.475 -0.115 ----- 0.740 RESID 90 (P): ----- ----- 0.814 -0.155 -1.236 ----- RESID 91 (I): 0.717 ----- -0.544 0.205 0.454 0.063 RESID 92 (A): 0.108 ----- -1.889 -0.862 -1.469 -0.112 RESID 93 (P): ----- ----- 1.006 -0.935 -1.251 ----- RESID 94 (G): 8.591 ----- 0.575 0.066 ----- 0.491 RESID 95 (Q): 1.244 ----- -0.003 -0.027 -2.770 -0.094 RESID 96 (M): 2.218 ----- 0.191 0.059 -0.907 0.040 RESID 97 (R): -0.888 ----- -1.355 -1.524 -2.400 0.051 RESID 98 (E): -1.555 ----- -0.405 -0.918 -0.813 -0.023 RESID 99 (P): ----- ----- 1.317 -0.043 ----- ----- RESID 100 (R): 2.104 ----- 0.721 -1.508 -2.768 1.206 RESID 101 (G): 8.518 ----- -0.057 0.224 ----- 2.583 RESID 102 (S): -0.615 ----- 0.642 -0.823 -1.149 0.664 RESID 103 (D): 0.583 ----- 1.769 -0.779 0.197 -0.101 RESID 104 (I): 6.953 ----- -3.800 1.156 -1.901 -0.173 RESID 105 (A): -5.713 ----- 0.158 -1.454 -1.630 -0.694 RESID 106 (G): -3.195 ----- -1.655 -1.177 ----- -0.519 RESID 107 (T): -2.711 ----- 1.301 -1.585 -0.842 0.251 RESID 108 (T): -8.373 ----- -0.040 -1.234 -0.708 -0.507 RESID 109 (S): -3.539 ----- 0.878 -2.969 0.539 -0.759 RESID 110 (T): -4.280 ----- 0.725 -2.420 0.595 0.361 RESID 111 (L): -2.435 ----- -0.203 -0.521 -1.346 0.271 RESID 112 (Q): -1.997 ----- 1.580 -0.647 -1.049 -0.644 RESID 113 (E): 1.729 ----- -1.199 -0.871 -0.669 -0.871 RESID 114 (Q): -1.189 ----- -0.427 0.130 -2.029 -0.240 RESID 115 (I): -1.590 ----- 1.386 0.158 -0.373 -0.096 RESID 116 (G): 3.101 ----- 0.485 -0.064 ----- -0.031 RESID 117 (W): 0.851 ----- 0.714 2.876 -2.644 0.384 RESID 118 (M): -1.416 ----- 0.034 1.415 1.366 0.051 RESID 119 (T): -3.498 ----- -0.832 -1.044 0.065 0.005 RESID 120 (H): 0.134 ----- ----- -0.196 -3.356 -0.460 RESID 121 (N): 0.007 ----- -0.557 -1.337 0.640 0.094 RESID 123 (P): ----- ----- 1.476 0.420 -0.506 ----- RESID 124 (I): 0.765 ----- 1.467 1.489 -0.827 -0.477 RESID 125 (P): ----- ----- -1.206 0.119 -1.749 ----- RESID 126 (V): -0.759 ----- -0.556 -0.420 -1.161 0.925 RESID 127 (G): -1.833 ----- -0.719 -0.440 ----- -0.793 RESID 128 (E): -0.464 ----- 0.728 -1.205 -1.095 -0.128 RESID 129 (I): 1.342 ----- -1.114 -0.255 -0.780 -0.042 RESID 130 (Y): -2.214 ----- 1.254 -3.902 -1.892 -0.466 RESID 131 (K): -2.688 ----- -0.839 0.245 -1.087 0.094 RESID 132 (R): -1.550 ----- 0.792 -0.342 -1.774 -0.394 RESID 133 (W): 3.770 ----- -0.519 -0.532 0.058 0.340 RESID 134 (I): -0.696 ----- -0.046 -0.773 -0.549 0.507 RESID 135 (I): 1.567 ----- 0.372 0.386 -1.142 0.601 RESID 136 (L): 1.137 ----- 2.404 0.329 -1.082 -0.069 RESID 137 (G): 1.533 ----- -0.579 -0.098 ----- 0.121 RESID 138 (L): 0.539 ----- 0.130 -0.230 -0.613 0.991 RESID 139 (N): 0.315 ----- 0.256 0.110 0.216 0.258 RESID 140 (K): -0.413 ----- -0.232 0.012 -0.824 -0.098 RESID 141 (I): -0.331 ----- 0.676 -0.654 -0.652 -0.112 RESID 142 (V): -1.750 ----- 1.382 -0.891 -1.115 0.184 RESID 143 (R): -0.089 ----- 0.108 -0.976 -1.126 -0.413 RESID 144 (M): 0.610 ----- ----- 0.360 -0.457 0.056 RESID 150 (I): ----- ----- -0.514 -6.576 ----- ----- RESID 151 (L): -0.415 ----- 1.631 0.406 -1.908 -0.241 RESID 152 (D): 1.800 ----- ----- 1.687 -3.387 -0.116 RESID 154 (R): ----- ----- 0.547 -0.643 -1.632 ----- RESID 155 (Q): 1.447 ----- 1.829 -0.537 -3.124 -0.046 RESID 156 (G): 4.271 ----- -1.558 1.569 ----- 1.265 RESID 157 (P): ----- ----- -0.066 0.578 ----- ----- RESID 158 (K): 1.058 ----- -0.235 -1.633 -1.711 0.460 RESID 159 (E): 3.124 ----- -0.241 -0.927 1.004 -0.598 RESID 160 (P): ----- ----- 0.293 -0.307 -0.640 ----- RESID 161 (F): 2.572 ----- -0.317 0.180 -1.368 0.210 RESID 162 (R): -2.947 ----- -0.619 -0.057 -0.581 0.624 RESID 163 (D): 0.107 ----- 0.299 -0.030 -1.333 -0.802 RESID 164 (Y): 3.096 ----- -1.166 -1.963 -0.943 -0.169 RESID 165 (V): 1.550 ----- -0.288 -0.814 0.073 0.267 RESID 166 (D): -1.273 ----- 0.272 -0.146 -0.317 -0.355 RESID 167 (R): -0.383 ----- 0.480 0.654 -0.752 -0.119 RESID 168 (F): 3.086 ----- ----- 0.592 ----- 0.383 RESID 193 (N): ----- ----- 1.152 -0.029 -1.858 ----- RESID 194 (A): 2.732 ----- -0.757 -0.731 -2.021 -0.303 RESID 195 (N): 0.927 ----- -2.437 -0.912 -2.381 0.936 RESID 196 (P): ----- ----- 0.967 -0.030 -0.561 ----- RESID 197 (D): -1.260 ----- 0.359 0.049 -0.060 -1.009 RESID 198 (C): -2.902 ----- 0.357 1.704 -0.991 -0.702 RESID 199 (K): 1.120 ----- -0.433 0.919 -0.899 0.906 RESID 200 (T): -1.856 ----- -0.034 -0.196 -0.284 -0.109 RESID 201 (I): 2.199 ----- -0.109 1.179 0.146 -0.417 RESID 202 (L): -1.640 ----- 1.385 -0.918 -0.285 -0.165 RESID 203 (K): 1.745 ----- 1.099 0.156 -1.801 -0.056 RESID 204 (A): -0.265 ----- 1.224 1.079 -1.907 -0.296 RESID 205 (L): -1.505 ----- 0.659 1.851 -1.450 0.166 RESID 206 (G): -2.551 ----- -2.911 -0.262 ----- -1.015 RESID 207 (P): ----- ----- 0.558 -0.805 -1.091 ----- RESID 208 (G): 3.790 ----- 1.089 0.478 ----- 0.391 RESID 209 (A): -2.286 ----- 0.049 -0.288 -0.655 -0.664 RESID 210 (T): -1.723 ----- -0.354 -0.650 0.244 0.409 RESID 211 (L): -1.088 ----- -0.056 -0.878 -1.438 0.013 RESID 212 (E): -1.330 ----- 0.832 0.146 -1.032 -0.228 RESID 213 (E): 0.938 ----- 1.301 -0.295 -0.803 0.139 RESID 214 (M): 1.350 ----- -0.978 0.100 -0.456 0.008 RESID 215 (M): -2.312 ----- 1.512 0.422 -0.370 0.331 RESID 216 (T): 1.351 ----- -0.449 -0.024 -0.696 0.247 RESID 217 (A): -1.151 ----- 1.159 0.058 -0.513 -0.176 RESID 218 (C): -4.863 ----- 1.512 1.915 -0.840 -0.314 RESID 219 (Q): 0.682 ----- 0.164 0.835 -0.632 0.063 RESID 220 (G): -3.705 ----- 0.514 -0.420 ----- -0.195 DATA CS_STAT_INFO N RMS: 2.524 ppm Count: 168 Average Difference: 0.087 +/- 2.530 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.006 ppm Count: 179 Average Difference: -0.050 +/- 1.007 ppm DATA CS_STAT_INFO CA RMS: 1.136 ppm Count: 188 Average Difference: 0.333 +/- 1.089 ppm DATA CS_STAT_INFO CB RMS: 1.341 ppm Count: 164 Average Difference: 0.975 +/- 0.924 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 168 Average Difference: -0.006 +/- 0.466 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 116.956 4.841 RESID 2 (I): C 175.076 175.076 174.693 0.383 RESID 2 (I): CA 60.065 60.065 59.732 0.333 RESID 2 (I): CB 36.922 36.922 41.009 -4.087 RESID 2 (I): H 8.833 8.833 7.948 0.885 RESID 3 (V): N 123.386 123.386 124.269 -0.883 RESID 3 (V): C 173.600 173.600 173.897 -0.297 RESID 3 (V): CA 58.889 58.889 60.849 -1.960 RESID 3 (V): CB 34.329 34.329 36.596 -2.267 RESID 3 (V): H 8.866 8.866 8.859 0.007 RESID 4 (Q): N 122.509 122.509 122.135 0.374 RESID 4 (Q): C 176.878 176.878 175.776 1.102 RESID 4 (Q): CA 54.598 54.598 54.597 0.000 RESID 4 (Q): CB 29.830 29.830 30.900 -1.070 RESID 4 (Q): H 8.295 8.295 8.575 -0.280 RESID 5 (N): N 124.919 124.919 123.350 1.569 RESID 5 (N): C 177.265 177.265 177.401 -0.136 RESID 5 (N): CA 50.735 50.735 53.404 -2.669 RESID 5 (N): CB 38.044 38.044 38.993 -0.950 RESID 5 (N): H 8.826 8.826 8.901 -0.075 RESID 6 (L): N 119.054 119.054 122.394 -3.340 RESID 6 (L): C 178.117 178.117 177.371 0.746 RESID 6 (L): CA 57.091 57.091 57.401 -0.310 RESID 6 (L): CB 40.486 40.486 40.872 -0.386 RESID 6 (L): H 8.122 8.122 8.701 -0.579 RESID 7 (Q): N 116.418 116.418 116.869 -0.451 RESID 7 (Q): C 176.219 176.219 176.463 -0.244 RESID 7 (Q): CA 55.744 55.744 55.547 0.197 RESID 7 (Q): CB 27.704 27.704 28.112 -0.408 RESID 7 (Q): H 7.508 7.508 7.878 -0.370 RESID 8 (G): N 108.195 108.195 106.698 1.497 RESID 8 (G): C 174.173 174.173 173.447 0.726 RESID 8 (G): CA 44.989 44.989 45.033 -0.044 RESID 8 (G): H 8.030 8.030 7.648 0.382 RESID 9 (Q): N 120.479 120.479 117.585 2.894 RESID 9 (Q): C 175.131 175.131 175.529 -0.398 RESID 9 (Q): CA 53.889 53.889 54.795 -0.906 RESID 9 (Q): CB 28.735 28.735 29.305 -0.570 RESID 9 (Q): H 7.856 7.856 7.937 -0.081 RESID 10 (M): N 121.290 121.290 122.041 -0.751 RESID 10 (M): C 175.928 175.928 176.049 -0.121 RESID 10 (M): CA 53.759 53.759 54.141 -0.382 RESID 10 (M): CB 30.347 30.347 30.829 -0.482 RESID 10 (M): H 8.403 8.403 8.624 -0.221 RESID 11 (V): N 120.364 120.364 122.056 -1.692 RESID 11 (V): C 174.208 174.208 173.623 0.585 RESID 11 (V): CA 59.235 59.235 59.085 0.150 RESID 11 (V): CB 34.606 34.606 36.413 -1.807 RESID 11 (V): H 9.036 9.036 8.907 0.129 RESID 12 (H): N 121.877 121.877 123.252 -1.375 RESID 12 (H): CA 56.827 56.827 56.166 0.661 RESID 12 (H): CB 31.713 31.713 30.530 1.183 RESID 12 (H): H 8.642 8.642 8.668 -0.026 RESID 13 (Q): N 126.102 126.102 126.961 -0.859 RESID 13 (Q): C 173.703 173.703 174.186 -0.483 RESID 13 (Q): CA 53.626 53.626 54.274 -0.648 RESID 13 (Q): CB 31.524 31.524 30.717 0.807 RESID 13 (Q): H 7.905 7.905 8.188 -0.283 RESID 14 (A): N 125.798 125.798 128.308 -2.510 RESID 14 (A): C 178.115 178.115 178.016 0.099 RESID 14 (A): CA 51.739 51.739 52.333 -0.594 RESID 14 (A): CB 18.009 18.009 19.557 -1.548 RESID 14 (A): H 8.248 8.248 8.411 -0.163 RESID 15 (I): N 121.853 121.853 122.765 -0.912 RESID 15 (I): C 174.670 174.670 176.559 -1.889 RESID 15 (I): CA 61.604 61.604 62.050 -0.445 RESID 15 (I): CB 37.613 37.613 38.231 -0.618 RESID 15 (I): H 8.207 8.207 8.409 -0.202 RESID 16 (S): N 123.681 123.681 123.490 0.191 RESID 16 (S): C 174.298 174.298 174.357 -0.059 RESID 16 (S): CA 55.823 55.823 57.406 -1.583 RESID 16 (S): CB 63.057 63.057 63.574 -0.517 RESID 16 (S): H 8.391 8.391 8.475 -0.084 RESID 17 (P): C 178.827 178.827 178.030 0.797 RESID 17 (P): CA 65.038 65.038 65.551 -0.513 RESID 17 (P): CB 31.142 31.142 31.855 -0.713 RESID 18 (R): N 116.467 116.467 117.199 -0.732 RESID 18 (R): C 179.351 179.351 178.692 0.659 RESID 18 (R): CA 58.853 58.853 59.459 -0.606 RESID 18 (R): CB 28.926 28.926 29.380 -0.454 RESID 18 (R): H 7.914 7.914 8.591 -0.677 RESID 19 (T): N 119.838 119.838 118.495 1.343 RESID 19 (T): C 175.796 175.796 176.428 -0.632 RESID 19 (T): CA 65.919 65.919 67.140 -1.221 RESID 19 (T): CB 67.762 67.762 68.417 -0.655 RESID 19 (T): H 7.620 7.620 7.367 0.253 RESID 20 (L): N 121.383 121.383 123.006 -1.623 RESID 20 (L): C 178.591 178.591 178.448 0.143 RESID 20 (L): CA 57.802 57.802 58.609 -0.807 RESID 20 (L): CB 40.426 40.426 41.968 -1.542 RESID 20 (L): H 7.963 7.963 8.517 -0.554 RESID 21 (N): N 116.284 116.284 117.471 -1.187 RESID 21 (N): C 177.526 177.526 177.843 -0.317 RESID 21 (N): CA 55.679 55.679 55.970 -0.291 RESID 21 (N): CB 37.657 37.657 37.836 -0.179 RESID 21 (N): H 8.518 8.518 8.380 0.138 RESID 22 (A): N 122.464 122.464 123.674 -1.210 RESID 22 (A): CA 54.486 54.486 55.175 -0.689 RESID 22 (A): CB 17.409 17.409 18.182 -0.773 RESID 22 (A): H 7.686 7.686 8.021 -0.335 RESID 23 (W): C 175.906 175.906 178.195 -2.289 RESID 23 (W): CA 58.118 58.118 60.310 -2.192 RESID 24 (V): N 118.364 118.364 118.269 0.095 RESID 24 (V): C 178.306 178.306 178.137 0.169 RESID 24 (V): CA 66.121 66.121 66.135 -0.014 RESID 24 (V): CB 30.675 30.675 31.487 -0.812 RESID 24 (V): H 8.211 8.211 8.180 0.031 RESID 25 (K): N 118.058 118.058 120.715 -2.657 RESID 25 (K): C 178.704 178.704 178.900 -0.196 RESID 25 (K): CA 58.386 58.386 58.936 -0.550 RESID 25 (K): CB 30.792 30.792 31.905 -1.113 RESID 25 (K): H 7.664 7.664 7.500 0.164 RESID 26 (V): C 177.469 177.469 178.146 -0.677 RESID 26 (V): CA 65.601 65.601 66.819 -1.218 RESID 27 (V): N 120.450 120.450 119.269 1.181 RESID 27 (V): C 179.017 179.017 177.750 1.267 RESID 27 (V): CA 65.332 65.332 66.050 -0.718 RESID 27 (V): H 7.267 7.267 7.357 -0.090 RESID 28 (E): N 120.013 120.013 117.765 2.248 RESID 28 (E): C 178.548 178.548 179.353 -0.805 RESID 28 (E): CA 58.829 58.829 59.043 -0.214 RESID 28 (E): CB 28.996 28.996 29.276 -0.280 RESID 28 (E): H 8.152 8.152 7.550 0.602 RESID 29 (E): N 116.341 116.341 118.763 -2.422 RESID 29 (E): C 178.425 178.425 178.690 -0.265 RESID 29 (E): CA 58.074 58.074 58.205 -0.131 RESID 29 (E): CB 29.963 29.963 30.315 -0.352 RESID 29 (E): H 8.016 8.016 8.067 -0.051 RESID 30 (K): N 115.917 115.917 120.037 -4.120 RESID 30 (K): C 176.723 176.723 175.754 0.969 RESID 30 (K): CA 54.979 54.979 54.024 0.955 RESID 30 (K): CB 31.428 31.428 29.870 1.558 RESID 30 (K): H 8.305 8.305 8.291 0.014 RESID 31 (A): N 123.568 123.568 123.364 0.204 RESID 31 (A): C 174.002 174.002 176.708 -2.706 RESID 31 (A): CA 52.659 52.659 54.519 -1.860 RESID 31 (A): CB 16.561 16.561 18.598 -2.037 RESID 31 (A): H 7.776 7.776 7.309 0.467 RESID 32 (F): N 113.734 113.734 117.730 -3.996 RESID 32 (F): C 174.655 174.655 174.606 0.049 RESID 32 (F): CA 57.609 57.609 55.964 1.645 RESID 32 (F): CB 36.684 36.684 38.190 -1.506 RESID 32 (F): H 7.165 7.165 8.259 -1.094 RESID 33 (S): N 114.771 114.771 119.019 -4.248 RESID 33 (S): C 173.330 173.330 174.235 -0.905 RESID 33 (S): CA 56.575 56.575 57.355 -0.780 RESID 33 (S): CB 62.710 62.710 63.350 -0.640 RESID 33 (S): H 7.103 7.103 7.585 -0.482 RESID 34 (P): C 178.587 178.587 178.434 0.153 RESID 34 (P): CA 65.758 65.758 65.488 0.270 RESID 34 (P): CB 30.853 30.853 31.883 -1.030 RESID 35 (E): N 116.146 116.146 117.738 -1.592 RESID 35 (E): C 177.344 177.344 178.494 -1.150 RESID 35 (E): CA 58.325 58.325 58.968 -0.643 RESID 35 (E): CB 28.896 28.896 29.231 -0.335 RESID 35 (E): H 8.524 8.524 8.809 -0.285 RESID 36 (V): N 117.234 117.234 118.716 -1.482 RESID 36 (V): C 176.812 176.812 177.847 -1.035 RESID 36 (V): CA 64.662 64.662 66.107 -1.445 RESID 36 (V): CB 30.815 30.815 31.884 -1.069 RESID 36 (V): H 8.182 8.182 7.855 0.327 RESID 37 (I): N 119.576 119.576 120.443 -0.867 RESID 37 (I): C 175.364 175.364 174.951 0.413 RESID 37 (I): CA 67.294 67.294 67.118 0.176 RESID 37 (I): CB 34.073 34.073 35.548 -1.475 RESID 37 (I): H 7.438 7.438 7.530 -0.092 RESID 38 (P): C 180.208 180.208 179.077 1.131 RESID 38 (P): CA 64.949 64.949 66.190 -1.241 RESID 38 (P): CB 29.647 29.647 31.649 -2.002 RESID 39 (M): N 116.366 116.366 116.894 -0.528 RESID 39 (M): C 177.328 177.328 178.333 -1.005 RESID 39 (M): CA 57.774 57.774 59.815 -2.041 RESID 39 (M): CB 31.107 31.107 32.685 -1.578 RESID 39 (M): H 7.018 7.018 7.484 -0.466 RESID 40 (F): N 120.980 120.980 120.879 0.101 RESID 40 (F): C 178.739 178.739 176.764 1.975 RESID 40 (F): CA 61.458 61.458 61.461 -0.003 RESID 40 (F): CB 37.615 37.615 38.954 -1.339 RESID 40 (F): H 8.748 8.748 8.866 -0.118 RESID 41 (S): N 114.837 114.837 116.434 -1.597 RESID 41 (S): C 175.784 175.784 176.551 -0.767 RESID 41 (S): CA 61.979 61.979 61.078 0.901 RESID 41 (S): H 8.327 8.327 8.105 0.222 RESID 42 (A): N 122.409 122.409 125.077 -2.668 RESID 42 (A): C 180.423 180.423 180.145 0.278 RESID 42 (A): CA 54.191 54.191 54.667 -0.476 RESID 42 (A): CB 17.418 17.418 18.561 -1.143 RESID 42 (A): H 7.703 7.703 7.570 0.133 RESID 43 (L): C 176.663 176.663 178.089 -1.426 RESID 43 (L): CA 55.701 55.701 56.907 -1.206 RESID 44 (S): N 109.630 109.630 111.900 -2.270 RESID 44 (S): C 174.789 174.789 174.446 0.343 RESID 44 (S): CA 57.060 57.060 57.064 -0.004 RESID 44 (S): CB 62.801 62.801 62.589 0.212 RESID 44 (S): H 7.083 7.083 7.519 -0.436 RESID 45 (E): N 125.573 125.573 123.961 1.612 RESID 45 (E): C 178.209 178.209 177.707 0.502 RESID 45 (E): CA 57.828 57.828 57.684 0.145 RESID 45 (E): CB 28.286 28.286 29.181 -0.895 RESID 45 (E): H 7.005 7.005 7.169 -0.164 RESID 46 (G): N 115.883 115.883 112.435 3.448 RESID 46 (G): C 174.335 174.335 173.814 0.521 RESID 46 (G): CA 45.438 45.438 45.323 0.115 RESID 46 (G): H 9.218 9.218 8.484 0.734 RESID 47 (A): N 120.289 120.289 124.764 -4.475 RESID 47 (A): C 178.457 178.457 177.282 1.175 RESID 47 (A): CA 52.699 52.699 52.018 0.681 RESID 47 (A): CB 19.300 19.300 19.412 -0.112 RESID 47 (A): H 7.425 7.425 7.483 -0.058 RESID 48 (T): N 109.456 109.456 115.884 -6.428 RESID 48 (T): C 174.625 174.625 174.691 -0.066 RESID 48 (T): CA 59.497 59.497 60.295 -0.798 RESID 48 (T): CB 68.913 68.913 68.659 0.254 RESID 48 (T): H 8.714 8.714 8.012 0.702 RESID 49 (P): C 176.943 176.943 178.501 -1.558 RESID 49 (P): CA 66.751 66.751 66.338 0.413 RESID 49 (P): CB 29.736 29.736 31.657 -1.921 RESID 50 (Q): N 116.430 116.430 117.593 -1.163 RESID 50 (Q): C 178.919 178.919 177.780 1.139 RESID 50 (Q): CA 59.693 59.693 59.028 0.665 RESID 50 (Q): CB 28.084 28.084 27.905 0.179 RESID 50 (Q): H 8.343 8.343 8.500 -0.157 RESID 51 (D): N 120.777 120.777 120.804 -0.027 RESID 51 (D): C 178.224 178.224 179.084 -0.860 RESID 51 (D): CA 57.243 57.243 57.346 -0.103 RESID 51 (D): CB 40.659 40.659 40.517 0.142 RESID 51 (D): H 7.911 7.911 7.730 0.181 RESID 52 (L): N 120.348 120.348 120.158 0.190 RESID 52 (L): C 178.982 178.982 179.128 -0.146 RESID 52 (L): CA 57.719 57.719 58.108 -0.389 RESID 52 (L): CB 39.370 39.370 41.789 -2.420 RESID 52 (L): H 8.047 8.047 8.386 -0.339 RESID 53 (N): N 118.184 118.184 117.241 0.943 RESID 53 (N): C 178.149 178.149 177.901 0.248 RESID 53 (N): CA 56.040 56.040 56.105 -0.064 RESID 53 (N): CB 36.716 36.716 38.059 -1.343 RESID 53 (N): H 8.598 8.598 8.382 0.216 RESID 54 (T): N 120.221 120.221 118.538 1.683 RESID 54 (T): C 177.093 177.093 176.668 0.425 RESID 54 (T): CA 66.747 66.747 66.694 0.053 RESID 54 (T): CB 67.605 67.605 68.657 -1.052 RESID 54 (T): H 8.376 8.376 8.065 0.311 RESID 55 (M): N 120.351 120.351 120.096 0.255 RESID 55 (M): C 179.471 179.471 179.360 0.111 RESID 55 (M): CA 59.922 59.922 57.985 1.937 RESID 55 (M): CB 32.091 32.091 31.915 0.176 RESID 55 (M): H 7.899 7.899 7.992 -0.093 RESID 56 (L): N 121.056 121.056 119.634 1.422 RESID 56 (L): C 178.977 178.977 179.539 -0.562 RESID 56 (L): CA 57.792 57.792 57.542 0.250 RESID 56 (L): CB 40.223 40.223 41.407 -1.185 RESID 56 (L): H 8.531 8.531 8.004 0.527 RESID 57 (N): N 116.462 116.462 118.277 -1.815 RESID 57 (N): C 177.102 177.102 178.021 -0.919 RESID 57 (N): CA 54.773 54.773 56.446 -1.673 RESID 57 (N): CB 37.592 37.592 38.769 -1.177 RESID 57 (N): H 8.376 8.376 8.608 -0.232 RESID 58 (T): N 111.759 111.759 114.820 -3.061 RESID 58 (T): C 174.958 174.958 175.732 -0.774 RESID 58 (T): CA 63.640 63.640 64.978 -1.338 RESID 58 (T): CB 69.069 69.069 69.316 -0.247 RESID 58 (T): H 7.485 7.485 7.798 -0.313 RESID 59 (V): N 120.111 120.111 115.680 4.431 RESID 59 (V): C 175.994 175.994 176.159 -0.165 RESID 59 (V): CA 62.564 62.564 59.557 3.007 RESID 59 (V): CB 30.523 30.523 30.940 -0.417 RESID 59 (V): H 7.304 7.304 7.555 -0.251 RESID 60 (G): N 113.268 113.268 111.059 2.209 RESID 60 (G): C 174.472 174.472 175.221 -0.749 RESID 60 (G): CA 44.892 44.892 47.189 -2.297 RESID 60 (G): H 8.192 8.192 7.475 0.717 RESID 61 (G): N 108.982 108.982 108.400 0.582 RESID 61 (G): C 173.931 173.931 175.382 -1.451 RESID 61 (G): CA 44.891 44.891 46.044 -1.153 RESID 61 (G): H 8.208 8.208 8.360 -0.152 RESID 62 (H): N 119.366 119.366 122.276 -2.910 RESID 62 (H): CA 55.375 55.375 55.864 -0.489 RESID 62 (H): CB 28.338 28.338 28.043 0.295 RESID 62 (H): H 8.250 8.250 7.741 0.509 RESID 63 (Q): N 120.109 120.109 124.477 -4.368 RESID 63 (Q): C 178.616 178.616 177.693 0.923 RESID 63 (Q): CA 60.120 60.120 59.066 1.054 RESID 63 (Q): CB 27.520 27.520 28.579 -1.059 RESID 63 (Q): H 8.314 8.314 7.893 0.421 RESID 64 (A): N 122.074 122.074 121.672 0.402 RESID 64 (A): C 180.645 180.645 179.074 1.571 RESID 64 (A): CA 54.781 54.781 54.888 -0.107 RESID 64 (A): CB 16.830 16.830 17.774 -0.944 RESID 64 (A): H 8.641 8.641 8.556 0.085 RESID 65 (A): N 122.037 122.037 121.653 0.384 RESID 65 (A): C 179.165 179.165 179.215 -0.050 RESID 65 (A): CA 54.300 54.300 55.006 -0.706 RESID 65 (A): CB 17.403 17.403 18.552 -1.149 RESID 65 (A): H 7.947 7.947 8.249 -0.302 RESID 66 (M): N 115.905 115.905 118.796 -2.891 RESID 66 (M): C 179.427 179.427 178.181 1.246 RESID 66 (M): CA 56.210 56.210 58.010 -1.800 RESID 66 (M): CB 29.680 29.680 32.126 -2.446 RESID 66 (M): H 8.328 8.328 8.530 -0.202 RESID 67 (Q): N 120.620 120.620 120.024 0.596 RESID 67 (Q): C 178.381 178.381 178.191 0.190 RESID 67 (Q): CA 58.494 58.494 58.576 -0.082 RESID 67 (Q): CB 26.902 26.902 27.838 -0.936 RESID 67 (Q): H 8.177 8.177 8.258 -0.081 RESID 68 (M): N 119.708 119.708 119.110 0.598 RESID 68 (M): C 179.669 179.669 178.950 0.719 RESID 68 (M): CA 58.422 58.422 57.381 1.041 RESID 68 (M): CB 31.717 31.717 31.879 -0.162 RESID 68 (M): H 7.565 7.565 7.679 -0.114 RESID 69 (L): N 123.233 123.233 120.159 3.074 RESID 69 (L): C 178.454 178.454 178.916 -0.462 RESID 69 (L): CA 58.509 58.509 58.068 0.441 RESID 69 (L): CB 40.712 40.712 41.234 -0.522 RESID 69 (L): H 8.292 8.292 8.486 -0.194 RESID 70 (K): N 119.545 119.545 120.282 -0.737 RESID 70 (K): C 178.891 178.891 178.605 0.286 RESID 70 (K): CA 59.369 59.369 60.099 -0.730 RESID 70 (K): CB 30.800 30.800 32.303 -1.503 RESID 70 (K): H 8.309 8.309 8.347 -0.038 RESID 71 (E): N 119.052 119.052 117.996 1.056 RESID 71 (E): C 179.463 179.463 179.358 0.105 RESID 71 (E): CA 59.085 59.085 59.452 -0.367 RESID 71 (E): CB 28.395 28.395 29.546 -1.151 RESID 71 (E): H 8.167 8.167 7.973 0.194 RESID 72 (T): N 117.959 117.959 117.154 0.805 RESID 72 (T): C 175.916 175.916 176.668 -0.752 RESID 72 (T): CA 66.929 66.929 66.796 0.133 RESID 72 (T): CB 68.245 68.245 68.659 -0.414 RESID 72 (T): H 7.798 7.798 7.724 0.074 RESID 73 (I): N 122.304 122.304 122.310 -0.006 RESID 73 (I): C 176.862 176.862 177.770 -0.908 RESID 73 (I): CA 65.578 65.578 65.808 -0.230 RESID 73 (I): CB 37.005 37.005 37.803 -0.798 RESID 73 (I): H 8.264 8.264 8.712 -0.448 RESID 74 (N): N 116.969 116.969 118.095 -1.126 RESID 74 (N): C 178.642 178.642 177.894 0.748 RESID 74 (N): CA 55.608 55.608 56.099 -0.490 RESID 74 (N): CB 36.993 36.993 37.818 -0.825 RESID 74 (N): H 8.168 8.168 8.619 -0.451 RESID 75 (E): N 122.119 122.119 120.740 1.379 RESID 75 (E): C 179.549 179.549 178.928 0.621 RESID 75 (E): CA 58.922 58.922 59.571 -0.649 RESID 75 (E): CB 28.408 28.408 29.683 -1.275 RESID 75 (E): H 7.917 7.917 7.931 -0.014 RESID 76 (E): N 120.864 120.864 119.397 1.467 RESID 76 (E): C 179.419 179.419 178.519 0.900 RESID 76 (E): CA 57.666 57.666 58.074 -0.408 RESID 76 (E): CB 26.090 26.090 28.112 -2.022 RESID 76 (E): H 8.093 8.093 8.131 -0.038 RESID 77 (A): N 124.313 124.313 121.480 2.833 RESID 77 (A): C 178.886 178.886 179.094 -0.208 RESID 77 (A): CA 54.409 54.409 54.989 -0.580 RESID 77 (A): CB 16.646 16.646 18.064 -1.418 RESID 77 (A): H 8.252 8.252 7.902 0.350 RESID 78 (A): N 119.677 119.677 120.711 -1.034 RESID 78 (A): C 181.363 181.363 179.790 1.573 RESID 78 (A): CA 54.216 54.216 54.728 -0.512 RESID 78 (A): CB 16.780 16.780 18.390 -1.610 RESID 78 (A): H 7.448 7.448 7.700 -0.252 RESID 79 (E): N 121.439 121.439 119.109 2.330 RESID 79 (E): C 178.435 178.435 178.312 0.123 RESID 79 (E): CA 58.108 58.108 59.732 -1.624 RESID 79 (E): CB 28.086 28.086 29.465 -1.379 RESID 79 (E): H 7.703 7.703 7.669 0.034 RESID 80 (W): N 121.542 121.542 121.985 -0.443 RESID 80 (W): C 179.638 179.638 177.793 1.845 RESID 80 (W): CA 61.332 61.332 60.427 0.905 RESID 80 (W): CB 28.839 28.839 29.777 -0.938 RESID 80 (W): H 8.403 8.403 8.707 -0.304 RESID 81 (D): N 120.032 120.032 118.211 1.821 RESID 81 (D): C 178.560 178.560 178.570 -0.010 RESID 81 (D): CA 57.136 57.136 57.256 -0.120 RESID 81 (D): CB 38.998 38.998 39.893 -0.895 RESID 81 (D): H 8.160 8.160 8.162 -0.002 RESID 82 (R): N 121.010 121.010 119.606 1.404 RESID 82 (R): C 178.218 178.218 178.189 0.029 RESID 82 (R): CA 58.773 58.773 58.254 0.519 RESID 82 (R): CB 29.634 29.634 30.110 -0.476 RESID 82 (R): H 7.773 7.773 7.376 0.397 RESID 83 (L): N 117.073 117.073 117.434 -0.361 RESID 83 (L): C 176.303 176.303 177.177 -0.874 RESID 83 (L): CA 54.728 54.728 56.205 -1.477 RESID 83 (L): CB 41.595 41.595 42.651 -1.056 RESID 83 (L): H 7.524 7.524 7.851 -0.327 RESID 84 (H): N 117.332 117.332 114.949 2.383 RESID 84 (H): CA 52.667 52.667 52.916 -0.249 RESID 84 (H): CB 26.492 26.492 28.906 -2.414 RESID 84 (H): H 7.605 7.605 7.881 -0.276 RESID 85 (P): C 177.121 177.121 176.970 0.151 RESID 85 (P): CA 62.693 62.693 62.380 0.312 RESID 85 (P): CB 30.970 30.970 32.273 -1.303 RESID 86 (V): N 121.026 121.026 121.108 -0.082 RESID 86 (V): C 176.285 176.285 175.371 0.914 RESID 86 (V): CA 61.702 61.702 63.145 -1.443 RESID 86 (V): CB 31.980 31.980 32.185 -0.205 RESID 86 (V): H 8.128 8.128 8.316 -0.188 RESID 87 (H): N 125.331 125.331 122.910 2.421 RESID 87 (H): CA 55.413 55.413 54.943 0.470 RESID 87 (H): CB 29.192 29.192 30.135 -0.943 RESID 87 (H): H 8.764 8.764 8.270 0.494 RESID 88 (A): N 127.669 127.669 128.877 -1.208 RESID 88 (A): C 177.486 177.486 177.843 -0.357 RESID 88 (A): CA 51.838 51.838 52.534 -0.696 RESID 88 (A): CB 18.382 18.382 19.284 -0.902 RESID 88 (A): H 8.390 8.390 8.349 0.041 RESID 89 (G): N 109.329 109.329 109.037 0.292 RESID 89 (G): C 171.236 171.236 173.005 -1.769 RESID 89 (G): CA 43.948 43.948 43.992 -0.044 RESID 89 (G): H 7.941 7.941 8.200 -0.259 RESID 90 (P): C 176.958 176.958 176.330 0.628 RESID 90 (P): CA 62.511 62.511 62.455 0.056 RESID 90 (P): CB 31.228 31.228 32.436 -1.208 RESID 91 (I): N 122.182 122.182 121.611 0.571 RESID 91 (I): C 175.783 175.783 176.331 -0.548 RESID 91 (I): CA 59.715 59.715 59.403 0.312 RESID 91 (I): CB 37.690 37.690 37.380 0.310 RESID 91 (I): H 8.241 8.241 8.204 0.037 RESID 92 (A): N 130.752 130.752 130.514 0.238 RESID 92 (A): C 175.049 175.049 176.929 -1.880 RESID 92 (A): CA 50.053 50.053 50.898 -0.844 RESID 92 (A): CB 17.025 17.025 18.524 -1.499 RESID 92 (A): H 8.263 8.263 8.385 -0.122 RESID 93 (P): C 178.175 178.175 177.079 1.096 RESID 93 (P): CA 63.531 63.531 64.547 -1.016 RESID 93 (P): CB 30.598 30.598 31.857 -1.259 RESID 94 (G): N 112.274 112.274 103.870 8.404 RESID 94 (G): C 174.269 174.269 173.795 0.474 RESID 94 (G): CA 44.950 44.950 44.888 0.062 RESID 94 (G): H 8.613 8.613 8.108 0.505 RESID 95 (Q): N 120.049 120.049 118.788 1.261 RESID 95 (Q): C 175.195 175.195 175.084 0.111 RESID 95 (Q): CA 54.181 54.181 54.787 -0.606 RESID 95 (Q): CB 28.964 28.964 30.980 -2.016 RESID 95 (Q): H 7.788 7.788 7.829 -0.041 RESID 96 (M): N 121.542 121.542 120.556 0.986 RESID 96 (M): C 176.075 176.075 175.499 0.576 RESID 96 (M): CA 54.302 54.302 53.647 0.655 RESID 96 (M): CB 33.487 33.487 35.002 -1.515 RESID 96 (M): H 8.414 8.414 8.398 0.016 RESID 97 (R): N 123.895 123.895 124.996 -1.101 RESID 97 (R): C 174.886 174.886 175.702 -0.816 RESID 97 (R): CA 54.851 54.851 56.330 -1.479 RESID 97 (R): CB 29.102 29.102 30.632 -1.530 RESID 97 (R): H 8.668 8.668 8.504 0.164 RESID 98 (E): N 123.454 123.454 123.584 -0.130 RESID 98 (E): C 174.698 174.698 175.655 -0.957 RESID 98 (E): CA 53.934 53.934 55.169 -1.235 RESID 98 (E): CB 28.870 28.870 29.929 -1.059 RESID 98 (E): H 8.640 8.640 8.976 -0.336 RESID 99 (P): C 177.310 177.310 176.641 0.669 RESID 99 (P): CA 62.255 62.255 62.123 0.132 RESID 100 (R): N 122.249 122.249 120.915 1.334 RESID 100 (R): C 178.541 178.541 178.518 0.023 RESID 100 (R): CA 52.791 52.791 55.705 -2.914 RESID 100 (R): CB 29.651 29.651 32.088 -2.437 RESID 100 (R): H 9.705 9.705 8.445 1.260 RESID 101 (G): N 117.171 117.171 108.818 8.353 RESID 101 (G): C 176.082 176.082 176.082 0.000 RESID 101 (G): CA 47.978 47.978 47.370 0.608 RESID 101 (G): H 11.576 11.576 9.194 2.382 RESID 102 (S): N 115.107 115.107 116.100 -0.993 RESID 102 (S): C 176.928 176.928 176.093 0.835 RESID 102 (S): CA 60.505 60.505 61.855 -1.350 RESID 102 (S): CB 61.273 61.273 62.717 -1.444 RESID 102 (S): H 9.200 9.200 8.590 0.610 RESID 103 (D): N 123.327 123.327 122.988 0.339 RESID 103 (D): C 179.792 179.792 177.995 1.797 RESID 103 (D): CA 56.436 56.436 57.122 -0.686 RESID 103 (D): CB 40.660 40.660 40.382 0.278 RESID 103 (D): H 7.313 7.313 7.393 -0.080 RESID 104 (I): N 126.089 126.089 119.014 7.075 RESID 104 (I): C 172.708 172.708 176.523 -3.815 RESID 104 (I): CA 65.268 65.268 64.014 1.254 RESID 104 (I): CB 35.733 35.733 37.445 -1.712 RESID 104 (I): H 7.376 7.376 7.454 -0.078 RESID 105 (A): N 112.574 112.574 118.214 -5.640 RESID 105 (A): C 177.245 177.245 177.287 -0.042 RESID 105 (A): CA 50.158 50.158 51.759 -1.601 RESID 105 (A): CB 17.583 17.583 19.277 -1.694 RESID 105 (A): H 6.905 6.905 7.565 -0.660 RESID 106 (G): N 102.545 102.545 106.261 -3.716 RESID 106 (G): C 173.806 173.806 175.509 -1.703 RESID 106 (G): CA 44.935 44.935 46.146 -1.211 RESID 106 (G): H 6.901 6.901 7.382 -0.481 RESID 107 (T): N 113.545 113.545 116.262 -2.717 RESID 107 (T): C 176.994 176.994 175.690 1.304 RESID 107 (T): CA 63.491 63.491 65.052 -1.561 RESID 107 (T): CB 68.163 68.163 68.997 -0.834 RESID 107 (T): H 8.167 8.167 7.926 0.241 RESID 108 (T): N 106.587 106.587 114.896 -8.309 RESID 108 (T): C 173.286 173.286 173.289 -0.003 RESID 108 (T): CA 60.644 60.644 61.939 -1.295 RESID 108 (T): CB 68.841 68.841 69.562 -0.721 RESID 108 (T): H 7.078 7.078 7.590 -0.512 RESID 109 (S): N 112.545 112.545 116.219 -3.674 RESID 109 (S): C 174.072 174.072 173.375 0.697 RESID 109 (S): CA 53.759 53.759 56.608 -2.849 RESID 109 (S): CB 65.925 65.925 65.534 0.391 RESID 109 (S): H 7.063 7.063 7.747 -0.684 RESID 110 (T): N 113.000 113.000 114.327 -1.327 RESID 110 (T): C 175.876 175.876 176.457 -0.581 RESID 110 (T): CA 59.109 59.109 60.224 -1.115 RESID 110 (T): CB 70.769 70.769 70.615 0.154 RESID 110 (T): H 8.787 8.787 8.304 0.483 RESID 111 (L): N 122.955 122.955 119.472 3.483 RESID 111 (L): C 178.190 178.190 178.320 -0.130 RESID 111 (L): CA 57.509 57.509 58.041 -0.532 RESID 111 (L): CB 39.984 39.984 40.885 -0.901 RESID 111 (L): H 8.744 8.744 8.689 0.055 RESID 112 (Q): N 116.038 116.038 118.499 -2.461 RESID 112 (Q): C 179.694 179.694 178.775 0.919 RESID 112 (Q): CA 59.104 59.104 59.073 0.031 RESID 112 (Q): CB 26.831 26.831 27.904 -1.073 RESID 112 (Q): H 8.087 8.087 8.746 -0.659 RESID 113 (E): N 121.141 121.141 119.673 1.468 RESID 113 (E): C 177.739 177.739 179.033 -1.294 RESID 113 (E): CA 58.363 58.363 59.310 -0.947 RESID 113 (E): CB 28.268 28.268 29.058 -0.790 RESID 113 (E): H 7.597 7.597 7.676 -0.079 RESID 114 (Q): N 118.191 118.191 119.407 -1.216 RESID 114 (Q): C 178.242 178.242 178.669 -0.427 RESID 114 (Q): CA 59.584 59.584 59.486 0.098 RESID 114 (Q): CB 26.944 26.944 28.994 -2.050 RESID 114 (Q): H 7.939 7.939 8.200 -0.261 RESID 115 (I): N 118.450 118.450 120.049 -1.599 RESID 115 (I): C 179.560 179.560 178.153 1.407 RESID 115 (I): CA 65.128 65.128 64.967 0.161 RESID 115 (I): CB 37.374 37.374 37.711 -0.337 RESID 115 (I): H 8.568 8.568 8.673 -0.105 RESID 116 (G): N 111.333 111.333 108.230 3.103 RESID 116 (G): C 176.068 176.068 175.584 0.484 RESID 116 (G): CA 46.753 46.753 46.818 -0.065 RESID 116 (G): H 8.096 8.096 8.119 -0.023 RESID 117 (W): N 121.898 121.898 121.524 0.374 RESID 117 (W): C 178.922 178.922 178.240 0.682 RESID 117 (W): CA 61.621 61.621 59.036 2.585 RESID 117 (W): CB 26.857 26.857 29.664 -2.807 RESID 117 (W): H 8.209 8.209 7.760 0.449 RESID 118 (M): N 116.542 116.542 117.660 -1.118 RESID 118 (M): C 177.388 177.388 177.198 0.190 RESID 118 (M): CA 59.236 59.236 58.782 0.454 RESID 118 (M): CB 33.926 33.926 32.945 0.981 RESID 118 (M): H 8.444 8.444 8.313 0.131 RESID 119 (T): N 105.059 105.059 108.042 -2.983 RESID 119 (T): C 173.698 173.698 174.463 -0.765 RESID 119 (T): CA 60.733 60.733 61.595 -0.862 RESID 119 (T): CB 69.513 69.513 69.125 0.388 RESID 119 (T): H 7.846 7.846 7.801 0.045 RESID 120 (H): N 123.771 123.771 122.870 0.901 RESID 120 (H): CA 56.833 56.833 56.599 0.235 RESID 120 (H): CB 28.064 28.064 31.180 -3.116 RESID 120 (H): H 7.164 7.164 7.777 -0.613 RESID 121 (N): N 119.903 119.903 119.644 0.259 RESID 121 (N): C 172.676 172.676 173.476 -0.800 RESID 121 (N): CA 48.856 48.856 50.112 -1.256 RESID 121 (N): CB 39.097 39.097 38.227 0.870 RESID 121 (N): H 7.343 7.343 7.381 -0.038 RESID 123 (P): C 177.534 177.534 176.056 1.478 RESID 123 (P): CA 63.741 63.741 63.313 0.428 RESID 123 (P): CB 31.775 31.775 32.259 -0.484 RESID 124 (I): N 122.849 122.849 121.962 0.887 RESID 124 (I): C 176.283 176.283 174.806 1.477 RESID 124 (I): CA 58.730 58.730 57.180 1.550 RESID 124 (I): CB 37.233 37.233 37.897 -0.664 RESID 124 (I): H 8.169 8.169 8.634 -0.465 RESID 125 (P): C 176.868 176.868 177.115 -0.247 RESID 125 (P): CA 62.385 62.385 62.088 0.297 RESID 125 (P): CB 27.782 27.782 29.953 -2.171 RESID 126 (V): N 116.294 116.294 118.576 -2.282 RESID 126 (V): C 176.590 176.590 177.183 -0.593 RESID 126 (V): CA 65.363 65.363 65.738 -0.375 RESID 126 (V): CB 29.835 29.835 30.460 -0.625 RESID 126 (V): H 8.970 8.970 8.108 0.862 RESID 127 (G): N 106.447 106.447 108.831 -2.384 RESID 127 (G): C 174.703 174.703 175.750 -1.047 RESID 127 (G): CA 46.749 46.749 47.249 -0.500 RESID 127 (G): H 7.652 7.652 8.610 -0.958 RESID 128 (E): N 121.623 121.623 122.117 -0.494 RESID 128 (E): C 179.564 179.564 178.948 0.616 RESID 128 (E): CA 57.803 57.803 59.089 -1.286 RESID 128 (E): CB 28.431 28.431 29.436 -1.005 RESID 128 (E): H 7.487 7.487 7.511 -0.024 RESID 129 (I): N 121.512 121.512 120.321 1.191 RESID 129 (I): C 176.160 176.160 177.283 -1.123 RESID 129 (I): CA 64.812 64.812 64.987 -0.175 RESID 129 (I): CB 37.048 37.048 37.547 -0.499 RESID 129 (I): H 7.989 7.989 8.009 -0.020 RESID 130 (Y): N 117.173 117.173 119.434 -2.261 RESID 130 (Y): C 178.253 178.253 177.096 1.157 RESID 130 (Y): CA 55.781 55.781 59.811 -4.030 RESID 130 (Y): CB 35.821 35.821 37.794 -1.973 RESID 130 (Y): H 7.165 7.165 7.631 -0.466 RESID 131 (K): N 116.783 116.783 119.437 -2.654 RESID 131 (K): C 177.704 177.704 178.656 -0.952 RESID 131 (K): CA 59.987 59.987 59.807 0.180 RESID 131 (K): CB 31.065 31.065 32.258 -1.194 RESID 131 (K): H 7.893 7.893 7.790 0.103 RESID 132 (R): N 118.109 118.109 119.927 -1.818 RESID 132 (R): C 179.163 179.163 178.784 0.379 RESID 132 (R): CA 59.443 59.443 59.146 0.297 RESID 132 (R): CB 28.311 28.311 29.572 -1.260 RESID 132 (R): H 7.444 7.444 7.807 -0.363 RESID 133 (W): N 122.208 122.208 118.618 3.590 RESID 133 (W): C 178.412 178.412 178.887 -0.475 RESID 133 (W): CA 57.982 57.982 58.948 -0.966 RESID 133 (W): CB 28.473 28.473 28.493 -0.020 RESID 133 (W): H 7.848 7.848 7.515 0.333 RESID 134 (I): N 119.377 119.377 120.010 -0.633 RESID 134 (I): C 178.229 178.229 178.283 -0.054 RESID 134 (I): CA 64.967 64.967 65.802 -0.835 RESID 134 (I): CB 36.899 36.899 37.480 -0.581 RESID 134 (I): H 8.366 8.366 7.920 0.446 RESID 135 (I): N 121.583 121.583 120.049 1.534 RESID 135 (I): C 178.458 178.458 177.982 0.476 RESID 135 (I): CA 65.759 65.759 65.658 0.101 RESID 135 (I): CB 36.560 36.560 37.650 -1.090 RESID 135 (I): H 8.721 8.721 8.095 0.626 RESID 136 (L): N 122.910 122.910 119.817 3.093 RESID 136 (L): C 180.667 180.667 179.315 1.352 RESID 136 (L): CA 58.390 58.390 58.029 0.360 RESID 136 (L): CB 40.278 40.278 41.224 -0.946 RESID 136 (L): H 8.195 8.195 8.270 -0.075 RESID 137 (G): N 108.295 108.295 107.397 0.898 RESID 137 (G): C 175.559 175.559 176.173 -0.614 RESID 137 (G): CA 47.061 47.061 47.151 -0.090 RESID 137 (G): H 8.105 8.105 8.033 0.072 RESID 138 (L): N 123.082 123.082 122.818 0.264 RESID 138 (L): C 178.850 178.850 178.802 0.048 RESID 138 (L): CA 57.568 57.568 57.760 -0.192 RESID 138 (L): CB 40.986 40.986 41.340 -0.354 RESID 138 (L): H 9.333 9.333 8.263 1.070 RESID 139 (N): N 117.938 117.938 117.616 0.322 RESID 139 (N): C 177.742 177.742 177.514 0.228 RESID 139 (N): CA 56.583 56.583 56.353 0.230 RESID 139 (N): CB 38.574 38.574 38.276 0.298 RESID 139 (N): H 8.607 8.607 8.352 0.255 RESID 140 (K): N 119.634 119.634 120.504 -0.870 RESID 140 (K): C 178.941 178.941 179.100 -0.159 RESID 140 (K): CA 59.532 59.532 59.407 0.125 RESID 140 (K): CB 31.590 31.590 32.368 -0.778 RESID 140 (K): H 7.489 7.489 7.548 -0.059 RESID 141 (I): N 120.495 120.495 120.133 0.362 RESID 141 (I): C 178.242 178.242 177.909 0.333 RESID 141 (I): CA 64.715 64.715 65.347 -0.632 RESID 141 (I): CB 37.361 37.361 38.057 -0.696 RESID 141 (I): H 7.820 7.820 7.968 -0.148 RESID 142 (V): N 118.963 118.963 118.769 0.194 RESID 142 (V): C 178.837 178.837 177.421 1.416 RESID 142 (V): CA 65.102 65.102 65.905 -0.803 RESID 142 (V): CB 30.802 30.802 31.260 -0.458 RESID 142 (V): H 8.420 8.420 8.263 0.157 RESID 143 (R): N 118.110 118.110 119.363 -1.253 RESID 143 (R): C 177.905 177.905 178.423 -0.518 RESID 143 (R): CA 58.020 58.020 58.708 -0.688 RESID 143 (R): CB 29.103 29.103 30.470 -1.367 RESID 143 (R): H 7.513 7.513 7.933 -0.420 RESID 144 (M): N 118.063 118.063 115.659 2.404 RESID 144 (M): CA 57.002 57.002 56.833 0.169 RESID 144 (M): CB 31.937 31.937 33.205 -1.268 RESID 144 (M): H 7.708 7.708 7.638 0.070 RESID 150 (I): C 175.950 175.950 176.201 -0.251 RESID 150 (I): CA 54.937 54.937 62.805 -7.868 RESID 151 (L): N 121.739 121.739 124.368 -2.629 RESID 151 (L): C 179.081 179.081 177.445 1.636 RESID 151 (L): CA 57.887 57.887 57.832 0.055 RESID 151 (L): CB 40.276 40.276 42.060 -1.784 RESID 151 (L): H 8.088 8.088 8.392 -0.304 RESID 152 (D): N 116.919 116.919 115.895 1.024 RESID 152 (D): CA 54.733 54.733 53.567 1.166 RESID 152 (D): CB 37.577 37.577 40.972 -3.395 RESID 152 (D): H 8.280 8.280 8.074 0.206 RESID 154 (R): C 175.767 175.767 175.169 0.598 RESID 154 (R): CA 53.765 53.765 54.130 -0.365 RESID 154 (R): CB 31.828 31.828 33.158 -1.331 RESID 155 (Q): N 127.597 127.597 126.216 1.381 RESID 155 (Q): C 177.138 177.138 175.180 1.958 RESID 155 (Q): CA 55.402 55.402 55.940 -0.538 RESID 155 (Q): CB 26.369 26.369 29.413 -3.044 RESID 155 (Q): H 7.702 7.702 7.777 -0.075 RESID 156 (G): N 116.971 116.971 112.630 4.341 RESID 156 (G): C 173.487 173.487 174.994 -1.507 RESID 156 (G): CA 44.620 44.620 43.059 1.561 RESID 156 (G): H 9.766 9.766 8.490 1.276 RESID 157 (P): C 177.024 177.024 177.026 -0.002 RESID 157 (P): CA 65.236 65.236 64.707 0.529 RESID 158 (K): N 115.398 115.398 114.593 0.805 RESID 158 (K): C 175.647 175.647 175.605 0.042 RESID 158 (K): CA 53.552 53.552 55.189 -1.637 RESID 158 (K): CB 31.288 31.288 33.055 -1.767 RESID 158 (K): H 8.449 8.449 8.006 0.443 RESID 159 (E): N 126.015 126.015 121.612 4.403 RESID 159 (E): C 174.613 174.613 174.820 -0.207 RESID 159 (E): CA 53.094 53.094 53.551 -0.457 RESID 159 (E): CB 30.960 30.960 29.234 1.726 RESID 159 (E): H 6.965 6.965 7.551 -0.586 RESID 160 (P): C 177.549 177.549 177.282 0.267 RESID 160 (P): CA 62.981 62.981 63.191 -0.210 RESID 160 (P): CB 31.569 31.569 32.196 -0.627 RESID 161 (F): N 128.330 128.330 125.007 3.323 RESID 161 (F): C 176.802 176.802 176.920 -0.118 RESID 161 (F): CA 62.509 62.509 62.274 0.235 RESID 161 (F): CB 38.425 38.425 39.762 -1.337 RESID 161 (F): H 9.365 9.365 9.166 0.199 RESID 162 (R): N 115.935 115.935 117.777 -1.842 RESID 162 (R): C 177.306 177.306 177.727 -0.421 RESID 162 (R): CA 59.309 59.309 59.183 0.126 RESID 162 (R): CB 28.973 28.973 29.018 -0.045 RESID 162 (R): H 8.955 8.955 8.508 0.447 RESID 163 (D): N 119.341 119.341 120.882 -1.541 RESID 163 (D): C 178.200 178.200 178.055 0.145 RESID 163 (D): CA 56.673 56.673 56.882 -0.209 RESID 163 (D): CB 39.404 39.404 40.458 -1.054 RESID 163 (D): H 6.915 6.915 7.783 -0.868 RESID 164 (Y): N 124.517 124.517 122.118 2.399 RESID 164 (Y): C 176.010 176.010 176.886 -0.876 RESID 164 (Y): CA 59.022 59.022 61.288 -2.266 RESID 164 (Y): CB 37.334 37.334 38.054 -0.720 RESID 164 (Y): H 7.449 7.449 7.610 -0.161 RESID 165 (V): N 120.308 120.308 118.799 1.509 RESID 165 (V): C 177.809 177.809 177.581 0.228 RESID 165 (V): CA 66.119 66.119 66.747 -0.628 RESID 165 (V): CB 30.516 30.516 31.103 -0.587 RESID 165 (V): H 8.233 8.233 7.914 0.319 RESID 166 (D): N 118.556 118.556 119.051 -0.495 RESID 166 (D): C 178.967 178.967 178.295 0.672 RESID 166 (D): CA 57.397 57.397 57.527 -0.130 RESID 166 (D): CB 40.402 40.402 40.834 -0.432 RESID 166 (D): H 7.477 7.477 7.773 -0.296 RESID 167 (R): N 119.305 119.305 119.621 -0.316 RESID 167 (R): C 179.130 179.130 178.447 0.683 RESID 167 (R): CA 59.632 59.632 58.585 1.047 RESID 167 (R): CB 29.301 29.301 29.733 -0.432 RESID 167 (R): H 7.763 7.763 7.844 -0.081 RESID 168 (F): N 124.615 124.615 121.551 3.064 RESID 168 (F): CA 61.879 61.879 61.492 0.387 RESID 168 (F): H 8.964 8.964 8.525 0.439 RESID 193 (N): C 175.073 175.073 173.963 1.110 RESID 193 (N): CA 52.412 52.412 52.283 0.129 RESID 193 (N): CB 37.527 37.527 39.547 -2.020 RESID 194 (A): N 124.930 124.930 122.884 2.046 RESID 194 (A): C 175.707 175.707 175.844 -0.137 RESID 194 (A): CA 51.299 51.299 52.183 -0.884 RESID 194 (A): CB 17.885 17.885 19.638 -1.753 RESID 194 (A): H 7.170 7.170 7.483 -0.313 RESID 195 (N): N 119.594 119.594 117.370 2.224 RESID 195 (N): C 172.979 172.979 175.255 -2.276 RESID 195 (N): CA 50.967 50.967 51.514 -0.547 RESID 195 (N): CB 34.808 34.808 37.349 -2.541 RESID 195 (N): H 8.983 8.983 8.280 0.703 RESID 196 (P): C 178.957 178.957 177.752 1.205 RESID 196 (P): CA 66.313 66.313 66.115 0.198 RESID 196 (P): CB 31.188 31.188 31.776 -0.588 RESID 197 (D): N 115.874 115.874 116.049 -0.175 RESID 197 (D): C 179.114 179.114 178.190 0.924 RESID 197 (D): CA 56.882 56.882 56.712 0.170 RESID 197 (D): CB 40.320 40.320 40.154 0.166 RESID 197 (D): H 7.625 7.625 8.221 -0.596 RESID 198 (C): N 116.924 116.924 119.817 -2.893 RESID 198 (C): C 176.465 176.465 176.045 0.420 RESID 198 (C): CA 63.169 63.169 61.493 1.676 RESID 198 (C): CB 27.167 27.167 27.979 -0.812 RESID 198 (C): H 8.464 8.464 9.135 -0.671 RESID 199 (K): N 122.133 122.133 121.576 0.557 RESID 199 (K): C 178.115 178.115 178.365 -0.250 RESID 199 (K): CA 60.964 60.964 60.216 0.748 RESID 199 (K): CB 31.361 31.361 32.444 -1.083 RESID 199 (K): H 9.412 9.412 8.558 0.854 RESID 200 (T): N 113.262 113.262 112.098 1.164 RESID 200 (T): C 176.415 176.415 176.653 -0.238 RESID 200 (T): CA 66.219 66.219 65.587 0.632 RESID 200 (T): CB 68.297 68.297 68.599 -0.302 RESID 200 (T): H 7.494 7.494 7.646 -0.152 RESID 201 (I): N 122.732 122.732 121.270 1.462 RESID 201 (I): C 178.415 178.415 177.959 0.456 RESID 201 (I): CA 63.967 63.967 64.046 -0.079 RESID 201 (I): CB 37.242 37.242 37.808 -0.566 RESID 201 (I): H 6.728 6.728 7.084 -0.356 RESID 202 (L): N 119.251 119.251 120.350 -1.099 RESID 202 (L): C 180.658 180.658 178.928 1.730 RESID 202 (L): CA 57.064 57.064 57.703 -0.639 RESID 202 (L): CB 40.987 40.987 41.420 -0.433 RESID 202 (L): H 8.385 8.385 8.467 -0.082 RESID 203 (K): N 119.240 119.240 118.600 0.640 RESID 203 (K): C 178.347 178.347 177.093 1.254 RESID 203 (K): CA 58.297 58.297 57.959 0.338 RESID 203 (K): CB 30.704 30.704 32.534 -1.830 RESID 203 (K): H 8.395 8.395 8.466 -0.071 RESID 204 (A): N 120.584 120.584 121.097 -0.513 RESID 204 (A): C 178.811 178.811 177.586 1.225 RESID 204 (A): CA 52.939 52.939 51.773 1.166 RESID 204 (A): CB 17.462 17.462 19.313 -1.851 RESID 204 (A): H 7.115 7.115 7.422 -0.307 RESID 205 (L): N 118.684 118.684 120.438 -1.754 RESID 205 (L): C 178.468 178.468 177.433 1.035 RESID 205 (L): CA 55.890 55.890 54.342 1.548 RESID 205 (L): CB 41.404 41.404 42.407 -1.003 RESID 205 (L): H 7.352 7.352 7.238 0.114 RESID 206 (G): N 104.984 104.984 107.458 -2.474 RESID 206 (G): C 171.732 171.732 174.926 -3.194 RESID 206 (G): CA 43.912 43.912 44.328 -0.416 RESID 206 (G): H 7.381 7.381 8.430 -1.049 RESID 207 (P): C 178.227 178.227 177.600 0.627 RESID 207 (P): CA 63.017 63.017 63.915 -0.898 RESID 207 (P): CB 30.945 30.945 32.105 -1.160 RESID 208 (G): N 110.320 110.320 107.049 3.271 RESID 208 (G): C 174.622 174.622 173.610 1.012 RESID 208 (G): CA 44.911 44.911 44.476 0.435 RESID 208 (G): H 8.686 8.686 8.293 0.394 RESID 209 (A): N 123.707 123.707 124.488 -0.781 RESID 209 (A): C 177.737 177.737 177.218 0.519 RESID 209 (A): CA 52.003 52.003 52.427 -0.424 RESID 209 (A): CB 18.744 18.744 19.276 -0.532 RESID 209 (A): H 7.150 7.150 7.809 -0.659 RESID 210 (T): N 113.619 113.619 114.612 -0.993 RESID 210 (T): C 175.876 175.876 175.923 -0.047 RESID 210 (T): CA 60.024 60.024 61.324 -1.300 RESID 210 (T): CB 70.901 70.901 70.067 0.834 RESID 210 (T): H 8.527 8.527 7.863 0.664 RESID 211 (L): N 122.955 122.955 123.056 -0.101 RESID 211 (L): C 179.156 179.156 179.043 0.113 RESID 211 (L): CA 57.708 57.708 58.883 -1.175 RESID 211 (L): CB 40.105 40.105 41.651 -1.546 RESID 211 (L): H 8.744 8.744 8.692 0.052 RESID 212 (E): N 117.895 117.895 118.960 -1.065 RESID 212 (E): C 179.562 179.562 178.965 0.597 RESID 212 (E): CA 59.890 59.890 59.860 0.030 RESID 212 (E): CB 28.175 28.175 29.198 -1.023 RESID 212 (E): H 8.475 8.475 8.773 -0.298 RESID 213 (E): N 120.952 120.952 119.397 1.555 RESID 213 (E): C 180.145 180.145 179.105 1.040 RESID 213 (E): CA 58.972 58.972 58.992 -0.020 RESID 213 (E): CB 28.702 28.702 29.124 -0.422 RESID 213 (E): H 7.697 7.697 7.584 0.113 RESID 214 (M): N 120.336 120.336 119.648 0.688 RESID 214 (M): C 177.479 177.479 178.380 -0.901 RESID 214 (M): CA 59.799 59.799 59.873 -0.074 RESID 214 (M): CB 32.189 32.189 32.577 -0.388 RESID 214 (M): H 8.425 8.425 8.407 0.018 RESID 215 (M): N 117.288 117.288 119.284 -1.996 RESID 215 (M): C 179.727 179.727 178.170 1.557 RESID 215 (M): CA 58.940 58.940 58.514 0.426 RESID 215 (M): CB 31.779 31.779 32.080 -0.301 RESID 215 (M): H 8.724 8.724 8.400 0.324 RESID 216 (T): N 117.071 117.071 115.374 1.697 RESID 216 (T): C 176.723 176.723 177.229 -0.506 RESID 216 (T): CA 66.075 66.075 66.594 -0.519 RESID 216 (T): CB 68.086 68.086 68.691 -0.605 RESID 216 (T): H 8.249 8.249 7.993 0.256 RESID 217 (A): N 123.326 123.326 124.515 -1.189 RESID 217 (A): C 179.598 179.598 178.604 0.994 RESID 217 (A): CA 54.428 54.428 54.456 -0.028 RESID 217 (A): CB 18.026 18.026 18.502 -0.476 RESID 217 (A): H 7.888 7.888 8.166 -0.278 RESID 218 (C): N 111.345 111.345 116.204 -4.859 RESID 218 (C): C 175.569 175.569 174.113 1.456 RESID 218 (C): CA 59.945 59.945 57.843 2.102 RESID 218 (C): CB 27.627 27.627 28.325 -0.698 RESID 218 (C): H 7.323 7.323 7.631 -0.308 RESID 219 (Q): N 122.489 122.489 121.774 0.715 RESID 219 (Q): C 176.515 176.515 176.331 0.184 RESID 219 (Q): CA 57.867 57.867 57.063 0.804 RESID 219 (Q): CB 27.685 27.685 28.278 -0.593 RESID 219 (Q): H 7.449 7.449 7.396 0.053 RESID 220 (G): N 109.961 109.961 113.629 -3.668 RESID 220 (G): C 174.537 174.537 174.010 0.527 RESID 220 (G): CA 44.908 44.908 45.325 -0.416 RESID 220 (G): H 8.537 8.537 8.722 -0.185 N HA C CA CB H RESID 3 (V): -0.883 ----- -0.297 -1.960 -2.267 0.007 RESID 4 (Q): 0.374 ----- 1.102 0.000 -1.070 -0.280 RESID 5 (N): 1.569 ----- -0.136 -2.669 -0.950 -0.075 RESID 6 (L): -3.340 ----- 0.746 -0.310 -0.386 -0.579 RESID 7 (Q): -0.451 ----- -0.244 0.197 -0.408 -0.370 RESID 8 (G): 1.497 ----- 0.726 -0.044 ----- 0.382 RESID 9 (Q): 2.894 ----- -0.398 -0.906 -0.570 -0.081 RESID 10 (M): -0.751 ----- -0.121 -0.382 -0.482 -0.221 RESID 11 (V): -1.692 ----- 0.585 0.150 -1.807 0.129 RESID 12 (H): -1.375 ----- ----- 0.661 1.183 -0.026 RESID 13 (Q): -0.859 ----- -0.483 -0.648 0.807 -0.283 RESID 14 (A): -2.510 ----- 0.099 -0.594 -1.548 -0.163 RESID 15 (I): -0.912 ----- -1.889 -0.445 -0.618 -0.202 RESID 16 (S): 0.191 ----- -0.059 -1.583 -0.517 -0.084 RESID 17 (P): ----- ----- 0.797 -0.513 -0.713 ----- RESID 18 (R): -0.732 ----- 0.659 -0.606 -0.454 -0.677 RESID 19 (T): 1.343 ----- -0.632 -1.221 -0.655 0.253 RESID 20 (L): -1.623 ----- 0.143 -0.807 -1.542 -0.554 RESID 21 (N): -1.187 ----- -0.317 -0.291 -0.179 0.138 RESID 22 (A): -1.210 ----- ----- -0.689 -0.773 -0.335 RESID 23 (W): ----- ----- -2.289 -2.192 ----- ----- RESID 24 (V): 0.095 ----- 0.169 -0.014 -0.812 0.031 RESID 25 (K): -2.657 ----- -0.196 -0.550 -1.113 0.164 RESID 26 (V): ----- ----- -0.677 -1.218 ----- ----- RESID 27 (V): 1.181 ----- 1.267 -0.718 ----- -0.090 RESID 28 (E): 2.248 ----- -0.805 -0.214 -0.280 0.602 RESID 29 (E): -2.422 ----- -0.265 -0.131 -0.352 -0.051 RESID 30 (K): -4.120 ----- 0.969 0.955 1.558 0.014 RESID 31 (A): 0.204 ----- -2.706 -1.860 -2.037 0.467 RESID 32 (F): -3.996 ----- 0.049 1.645 -1.506 -1.094 RESID 33 (S): -4.248 ----- -0.905 -0.780 -0.640 -0.482 RESID 34 (P): ----- ----- 0.153 0.270 -1.030 ----- RESID 35 (E): -1.592 ----- -1.150 -0.643 -0.335 -0.285 RESID 36 (V): -1.482 ----- -1.035 -1.445 -1.069 0.327 RESID 37 (I): -0.867 ----- 0.413 0.176 -1.475 -0.092 RESID 38 (P): ----- ----- 1.131 -1.241 -2.002 ----- RESID 39 (M): -0.528 ----- -1.005 -2.041 -1.578 -0.466 RESID 40 (F): 0.101 ----- 1.975 -0.003 -1.339 -0.118 RESID 41 (S): -1.597 ----- -0.767 0.901 ----- 0.222 RESID 42 (A): -2.668 ----- 0.278 -0.476 -1.143 0.133 RESID 43 (L): ----- ----- -1.426 -1.206 ----- ----- RESID 44 (S): -2.270 ----- 0.343 -0.004 0.212 -0.436 RESID 45 (E): 1.612 ----- 0.502 0.145 -0.895 -0.164 RESID 46 (G): 3.448 ----- 0.521 0.115 ----- 0.734 RESID 47 (A): -4.475 ----- 1.175 0.681 -0.112 -0.058 RESID 48 (T): -6.428 ----- -0.066 -0.798 0.254 0.702 RESID 49 (P): ----- ----- -1.558 0.413 -1.921 ----- RESID 50 (Q): -1.163 ----- 1.139 0.665 0.179 -0.157 RESID 51 (D): -0.027 ----- -0.860 -0.103 0.142 0.181 RESID 52 (L): 0.190 ----- -0.146 -0.389 -2.420 -0.339 RESID 53 (N): 0.943 ----- 0.248 -0.064 -1.343 0.216 RESID 54 (T): 1.683 ----- 0.425 0.053 -1.052 0.311 RESID 55 (M): 0.255 ----- 0.111 1.937 0.176 -0.093 RESID 56 (L): 1.422 ----- -0.562 0.250 -1.185 0.527 RESID 57 (N): -1.815 ----- -0.919 -1.673 -1.177 -0.232 RESID 58 (T): -3.061 ----- -0.774 -1.338 -0.247 -0.313 RESID 59 (V): 4.431 ----- -0.165 3.007 -0.417 -0.251 RESID 60 (G): 2.209 ----- -0.749 -2.297 ----- 0.717 RESID 61 (G): 0.582 ----- -1.451 -1.153 ----- -0.152 RESID 62 (H): -2.910 ----- ----- -0.489 0.295 0.509 RESID 63 (Q): -4.368 ----- 0.923 1.054 -1.059 0.421 RESID 64 (A): 0.402 ----- 1.571 -0.107 -0.944 0.085 RESID 65 (A): 0.384 ----- -0.050 -0.706 -1.149 -0.302 RESID 66 (M): -2.891 ----- 1.246 -1.800 -2.446 -0.202 RESID 67 (Q): 0.596 ----- 0.190 -0.082 -0.936 -0.081 RESID 68 (M): 0.598 ----- 0.719 1.041 -0.162 -0.114 RESID 69 (L): 3.074 ----- -0.462 0.441 -0.522 -0.194 RESID 70 (K): -0.737 ----- 0.286 -0.730 -1.503 -0.038 RESID 71 (E): 1.056 ----- 0.105 -0.367 -1.151 0.194 RESID 72 (T): 0.805 ----- -0.752 0.133 -0.414 0.074 RESID 73 (I): -0.006 ----- -0.908 -0.230 -0.798 -0.448 RESID 74 (N): -1.126 ----- 0.748 -0.490 -0.825 -0.451 RESID 75 (E): 1.379 ----- 0.621 -0.649 -1.275 -0.014 RESID 76 (E): 1.467 ----- 0.900 -0.408 -2.022 -0.038 RESID 77 (A): 2.833 ----- -0.208 -0.580 -1.418 0.350 RESID 78 (A): -1.034 ----- 1.573 -0.512 -1.610 -0.252 RESID 79 (E): 2.330 ----- 0.123 -1.624 -1.379 0.034 RESID 80 (W): -0.443 ----- 1.845 0.905 -0.938 -0.304 RESID 81 (D): 1.821 ----- -0.010 -0.120 -0.895 -0.002 RESID 82 (R): 1.404 ----- 0.029 0.519 -0.476 0.397 RESID 83 (L): -0.361 ----- -0.874 -1.477 -1.056 -0.327 RESID 84 (H): 2.383 ----- ----- -0.249 -2.414 -0.276 RESID 85 (P): ----- ----- 0.151 0.312 -1.303 ----- RESID 86 (V): -0.082 ----- 0.914 -1.443 -0.205 -0.188 RESID 87 (H): 2.421 ----- ----- 0.470 -0.943 0.494 RESID 88 (A): -1.208 ----- -0.357 -0.696 -0.902 0.041 RESID 89 (G): 0.292 ----- -1.769 -0.044 ----- -0.259 RESID 90 (P): ----- ----- 0.628 0.056 -1.208 ----- RESID 91 (I): 0.571 ----- -0.548 0.312 0.310 0.037 RESID 92 (A): 0.238 ----- -1.880 -0.844 -1.499 -0.122 RESID 93 (P): ----- ----- 1.096 -1.016 -1.259 ----- RESID 94 (G): 8.404 ----- 0.474 0.062 ----- 0.505 RESID 95 (Q): 1.261 ----- 0.111 -0.606 -2.016 -0.041 RESID 96 (M): 0.986 ----- 0.576 0.655 -1.515 0.016 RESID 97 (R): -1.101 ----- -0.816 -1.479 -1.530 0.164 RESID 98 (E): -0.130 ----- -0.957 -1.235 -1.059 -0.336 RESID 99 (P): ----- ----- 0.669 0.132 ----- ----- RESID 100 (R): 1.334 ----- 0.023 -2.914 -2.437 1.260 RESID 101 (G): 8.353 ----- 0.000 0.608 ----- 2.382 RESID 102 (S): -0.993 ----- 0.835 -1.350 -1.444 0.610 RESID 103 (D): 0.339 ----- 1.797 -0.686 0.278 -0.080 RESID 104 (I): 7.075 ----- -3.815 1.254 -1.712 -0.078 RESID 105 (A): -5.640 ----- -0.042 -1.601 -1.694 -0.660 RESID 106 (G): -3.716 ----- -1.703 -1.211 ----- -0.481 RESID 107 (T): -2.717 ----- 1.304 -1.561 -0.834 0.241 RESID 108 (T): -8.309 ----- -0.003 -1.295 -0.721 -0.512 RESID 109 (S): -3.674 ----- 0.697 -2.849 0.391 -0.684 RESID 110 (T): -1.327 ----- -0.581 -1.115 0.154 0.483 RESID 111 (L): 3.483 ----- -0.130 -0.532 -0.901 0.055 RESID 112 (Q): -2.461 ----- 0.919 0.031 -1.073 -0.659 RESID 113 (E): 1.468 ----- -1.294 -0.947 -0.790 -0.079 RESID 114 (Q): -1.216 ----- -0.427 0.098 -2.050 -0.261 RESID 115 (I): -1.599 ----- 1.407 0.161 -0.337 -0.105 RESID 116 (G): 3.103 ----- 0.484 -0.065 ----- -0.023 RESID 117 (W): 0.374 ----- 0.682 2.585 -2.807 0.449 RESID 118 (M): -1.118 ----- 0.190 0.454 0.981 0.131 RESID 119 (T): -2.983 ----- -0.765 -0.862 0.388 0.045 RESID 120 (H): 0.901 ----- ----- 0.235 -3.116 -0.613 RESID 121 (N): 0.259 ----- -0.800 -1.256 0.870 -0.038 RESID 123 (P): ----- ----- 1.478 0.428 -0.484 ----- RESID 124 (I): 0.887 ----- 1.477 1.550 -0.664 -0.465 RESID 125 (P): ----- ----- -0.247 0.297 -2.171 ----- RESID 126 (V): -2.282 ----- -0.593 -0.375 -0.625 0.862 RESID 127 (G): -2.384 ----- -1.047 -0.500 ----- -0.958 RESID 128 (E): -0.494 ----- 0.616 -1.286 -1.005 -0.024 RESID 129 (I): 1.191 ----- -1.123 -0.175 -0.499 -0.020 RESID 130 (Y): -2.261 ----- 1.157 -4.030 -1.973 -0.466 RESID 131 (K): -2.654 ----- -0.952 0.180 -1.194 0.103 RESID 132 (R): -1.818 ----- 0.379 0.297 -1.260 -0.363 RESID 133 (W): 3.590 ----- -0.475 -0.966 -0.020 0.333 RESID 134 (I): -0.633 ----- -0.054 -0.835 -0.581 0.446 RESID 135 (I): 1.534 ----- 0.476 0.101 -1.090 0.626 RESID 136 (L): 3.093 ----- 1.352 0.360 -0.946 -0.075 RESID 137 (G): 0.898 ----- -0.614 -0.090 ----- 0.072 RESID 138 (L): 0.264 ----- 0.048 -0.192 -0.354 1.070 RESID 139 (N): 0.322 ----- 0.228 0.230 0.298 0.255 RESID 140 (K): -0.870 ----- -0.159 0.125 -0.778 -0.059 RESID 141 (I): 0.362 ----- 0.333 -0.632 -0.696 -0.148 RESID 142 (V): 0.194 ----- 1.416 -0.803 -0.458 0.157 RESID 143 (R): -1.253 ----- -0.518 -0.688 -1.367 -0.420 RESID 144 (M): 2.404 ----- ----- 0.169 -1.268 0.070 RESID 150 (I): ----- ----- -0.251 -7.868 ----- ----- RESID 151 (L): -2.629 ----- 1.636 0.055 -1.784 -0.304 RESID 152 (D): 1.024 ----- ----- 1.166 -3.395 0.206 RESID 154 (R): ----- ----- 0.598 -0.365 -1.331 ----- RESID 155 (Q): 1.381 ----- 1.958 -0.538 -3.044 -0.075 RESID 156 (G): 4.341 ----- -1.507 1.561 ----- 1.276 RESID 157 (P): ----- ----- -0.002 0.529 ----- ----- RESID 158 (K): 0.805 ----- 0.042 -1.637 -1.767 0.443 RESID 159 (E): 4.403 ----- -0.207 -0.457 1.726 -0.586 RESID 160 (P): ----- ----- 0.267 -0.210 -0.627 ----- RESID 161 (F): 3.323 ----- -0.118 0.235 -1.337 0.199 RESID 162 (R): -1.842 ----- -0.421 0.126 -0.045 0.447 RESID 163 (D): -1.541 ----- 0.145 -0.209 -1.054 -0.868 RESID 164 (Y): 2.399 ----- -0.876 -2.266 -0.720 -0.161 RESID 165 (V): 1.509 ----- 0.228 -0.628 -0.587 0.319 RESID 166 (D): -0.495 ----- 0.672 -0.130 -0.432 -0.296 RESID 167 (R): -0.316 ----- 0.683 1.047 -0.432 -0.081 RESID 168 (F): 3.064 ----- ----- 0.387 ----- 0.439 RESID 193 (N): ----- ----- 1.110 0.129 -2.020 ----- RESID 194 (A): 2.046 ----- -0.137 -0.884 -1.753 -0.313 RESID 195 (N): 2.224 ----- -2.276 -0.547 -2.541 0.703 RESID 196 (P): ----- ----- 1.205 0.198 -0.588 ----- RESID 197 (D): -0.175 ----- 0.924 0.170 0.166 -0.596 RESID 198 (C): -2.893 ----- 0.420 1.676 -0.812 -0.671 RESID 199 (K): 0.557 ----- -0.250 0.748 -1.083 0.854 RESID 200 (T): 1.164 ----- -0.238 0.632 -0.302 -0.152 RESID 201 (I): 1.462 ----- 0.456 -0.079 -0.566 -0.356 RESID 202 (L): -1.099 ----- 1.730 -0.639 -0.433 -0.082 RESID 203 (K): 0.640 ----- 1.254 0.338 -1.830 -0.071 RESID 204 (A): -0.513 ----- 1.225 1.166 -1.851 -0.307 RESID 205 (L): -1.754 ----- 1.035 1.548 -1.003 0.114 RESID 206 (G): -2.474 ----- -3.194 -0.416 ----- -1.049 RESID 207 (P): ----- ----- 0.627 -0.898 -1.160 ----- RESID 208 (G): 3.271 ----- 1.012 0.435 ----- 0.394 RESID 209 (A): -0.781 ----- 0.519 -0.424 -0.532 -0.659 RESID 210 (T): -0.993 ----- -0.047 -1.300 0.834 0.664 RESID 211 (L): -0.101 ----- 0.113 -1.175 -1.546 0.052 RESID 212 (E): -1.065 ----- 0.597 0.030 -1.023 -0.298 RESID 213 (E): 1.555 ----- 1.040 -0.020 -0.422 0.113 RESID 214 (M): 0.688 ----- -0.901 -0.074 -0.388 0.018 RESID 215 (M): -1.996 ----- 1.557 0.426 -0.301 0.324 RESID 216 (T): 1.697 ----- -0.506 -0.519 -0.605 0.256 RESID 217 (A): -1.189 ----- 0.994 -0.028 -0.476 -0.278 RESID 218 (C): -4.859 ----- 1.456 2.102 -0.698 -0.308 RESID 219 (Q): 0.715 ----- 0.184 0.804 -0.593 0.053 RESID 220 (G): -3.668 ----- 0.527 -0.416 ----- -0.185 DATA CS_STAT_INFO N RMS: 2.427 ppm Count: 168 Average Difference: 0.074 +/- 2.433 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.973 ppm Count: 179 Average Difference: -0.068 +/- 0.974 ppm DATA CS_STAT_INFO CA RMS: 1.166 ppm Count: 188 Average Difference: 0.327 +/- 1.123 ppm DATA CS_STAT_INFO CB RMS: 1.273 ppm Count: 164 Average Difference: 0.918 +/- 0.885 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 168 Average Difference: 0.005 +/- 0.450 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 118.262 3.535 RESID 2 (I): C 175.076 175.076 174.368 0.708 RESID 2 (I): CA 60.065 60.065 58.580 1.485 RESID 2 (I): CB 36.922 36.922 39.847 -2.925 RESID 2 (I): H 8.833 8.833 8.088 0.745 RESID 3 (V): N 123.386 123.386 124.115 -0.729 RESID 3 (V): C 173.600 173.600 174.009 -0.409 RESID 3 (V): CA 58.889 58.889 60.286 -1.397 RESID 3 (V): CB 34.329 34.329 36.333 -2.004 RESID 3 (V): H 8.866 8.866 8.972 -0.106 RESID 4 (Q): N 122.509 122.509 122.043 0.466 RESID 4 (Q): C 176.878 176.878 176.159 0.719 RESID 4 (Q): CA 54.598 54.598 54.470 0.128 RESID 4 (Q): CB 29.830 29.830 30.465 -0.635 RESID 4 (Q): H 8.295 8.295 8.491 -0.196 RESID 5 (N): N 124.919 124.919 123.099 1.820 RESID 5 (N): C 177.265 177.265 177.322 -0.057 RESID 5 (N): CA 50.735 50.735 53.448 -2.713 RESID 5 (N): CB 38.044 38.044 38.938 -0.895 RESID 5 (N): H 8.826 8.826 8.918 -0.092 RESID 6 (L): N 119.054 119.054 122.996 -3.942 RESID 6 (L): C 178.117 178.117 177.104 1.013 RESID 6 (L): CA 57.091 57.091 57.446 -0.355 RESID 6 (L): CB 40.486 40.486 41.505 -1.019 RESID 6 (L): H 8.122 8.122 8.667 -0.545 RESID 7 (Q): N 116.418 116.418 116.993 -0.575 RESID 7 (Q): C 176.219 176.219 176.201 0.018 RESID 7 (Q): CA 55.744 55.744 55.651 0.093 RESID 7 (Q): CB 27.704 27.704 28.360 -0.656 RESID 7 (Q): H 7.508 7.508 7.925 -0.417 RESID 8 (G): N 108.195 108.195 106.132 2.063 RESID 8 (G): C 174.173 174.173 173.609 0.564 RESID 8 (G): CA 44.989 44.989 44.948 0.041 RESID 8 (G): H 8.030 8.030 7.697 0.333 RESID 9 (Q): N 120.479 120.479 119.557 0.922 RESID 9 (Q): C 175.131 175.131 175.357 -0.226 RESID 9 (Q): CA 53.889 53.889 55.242 -1.353 RESID 9 (Q): CB 28.735 28.735 29.589 -0.854 RESID 9 (Q): H 7.856 7.856 8.017 -0.161 RESID 10 (M): N 121.290 121.290 124.355 -3.065 RESID 10 (M): C 175.928 175.928 175.696 0.232 RESID 10 (M): CA 53.759 53.759 55.373 -1.614 RESID 10 (M): CB 30.347 30.347 31.706 -1.359 RESID 10 (M): H 8.403 8.403 8.521 -0.118 RESID 11 (V): N 120.364 120.364 121.421 -1.057 RESID 11 (V): C 174.208 174.208 173.759 0.449 RESID 11 (V): CA 59.235 59.235 58.509 0.726 RESID 11 (V): CB 34.606 34.606 36.589 -1.983 RESID 11 (V): H 9.036 9.036 8.753 0.283 RESID 12 (H): N 121.877 121.877 123.488 -1.611 RESID 12 (H): CA 56.827 56.827 56.424 0.403 RESID 12 (H): CB 31.713 31.713 30.681 1.032 RESID 12 (H): H 8.642 8.642 8.701 -0.059 RESID 13 (Q): N 126.102 126.102 126.745 -0.643 RESID 13 (Q): C 173.703 173.703 174.363 -0.660 RESID 13 (Q): CA 53.626 53.626 54.334 -0.708 RESID 13 (Q): CB 31.524 31.524 30.850 0.674 RESID 13 (Q): H 7.905 7.905 7.969 -0.064 RESID 14 (A): N 125.798 125.798 126.253 -0.455 RESID 14 (A): C 178.115 178.115 177.862 0.253 RESID 14 (A): CA 51.739 51.739 52.264 -0.525 RESID 14 (A): CB 18.009 18.009 19.607 -1.598 RESID 14 (A): H 8.248 8.248 8.403 -0.155 RESID 15 (I): N 121.853 121.853 122.424 -0.571 RESID 15 (I): C 174.670 174.670 176.803 -2.133 RESID 15 (I): CA 61.604 61.604 61.093 0.511 RESID 15 (I): CB 37.613 37.613 37.360 0.253 RESID 15 (I): H 8.207 8.207 8.507 -0.300 RESID 16 (S): N 123.681 123.681 123.450 0.231 RESID 16 (S): C 174.298 174.298 174.193 0.105 RESID 16 (S): CA 55.823 55.823 57.383 -1.560 RESID 16 (S): CB 63.057 63.057 63.651 -0.594 RESID 16 (S): H 8.391 8.391 8.439 -0.048 RESID 17 (P): C 178.827 178.827 178.347 0.480 RESID 17 (P): CA 65.038 65.038 65.445 -0.408 RESID 17 (P): CB 31.142 31.142 31.875 -0.733 RESID 18 (R): N 116.467 116.467 117.266 -0.799 RESID 18 (R): C 179.351 179.351 178.608 0.743 RESID 18 (R): CA 58.853 58.853 59.846 -0.993 RESID 18 (R): CB 28.926 28.926 29.894 -0.968 RESID 18 (R): H 7.914 7.914 8.644 -0.730 RESID 19 (T): N 119.838 119.838 118.480 1.358 RESID 19 (T): C 175.796 175.796 176.469 -0.673 RESID 19 (T): CA 65.919 65.919 66.570 -0.651 RESID 19 (T): CB 67.762 67.762 68.627 -0.866 RESID 19 (T): H 7.620 7.620 7.340 0.280 RESID 20 (L): N 121.383 121.383 122.834 -1.451 RESID 20 (L): C 178.591 178.591 178.398 0.193 RESID 20 (L): CA 57.802 57.802 58.295 -0.493 RESID 20 (L): CB 40.426 40.426 41.877 -1.450 RESID 20 (L): H 7.963 7.963 8.491 -0.528 RESID 21 (N): N 116.284 116.284 117.661 -1.377 RESID 21 (N): C 177.526 177.526 177.641 -0.115 RESID 21 (N): CA 55.679 55.679 55.942 -0.263 RESID 21 (N): CB 37.657 37.657 38.145 -0.487 RESID 21 (N): H 8.518 8.518 8.346 0.172 RESID 22 (A): N 122.464 122.464 123.409 -0.945 RESID 22 (A): CA 54.486 54.486 55.186 -0.700 RESID 22 (A): CB 17.409 17.409 18.138 -0.729 RESID 22 (A): H 7.686 7.686 7.953 -0.267 RESID 23 (W): C 175.906 175.906 178.084 -2.178 RESID 23 (W): CA 58.118 58.118 60.010 -1.892 RESID 24 (V): N 118.364 118.364 119.511 -1.147 RESID 24 (V): C 178.306 178.306 177.466 0.840 RESID 24 (V): CA 66.121 66.121 65.787 0.334 RESID 24 (V): CB 30.675 30.675 31.799 -1.124 RESID 24 (V): H 8.211 8.211 8.199 0.012 RESID 25 (K): N 118.058 118.058 120.489 -2.431 RESID 25 (K): C 178.704 178.704 178.486 0.218 RESID 25 (K): CA 58.386 58.386 58.334 0.052 RESID 25 (K): CB 30.792 30.792 31.765 -0.973 RESID 25 (K): H 7.664 7.664 7.535 0.129 RESID 26 (V): C 177.469 177.469 177.945 -0.476 RESID 26 (V): CA 65.601 65.601 66.846 -1.245 RESID 27 (V): N 120.450 120.450 119.095 1.355 RESID 27 (V): C 179.017 179.017 177.777 1.240 RESID 27 (V): CA 65.332 65.332 66.257 -0.925 RESID 27 (V): H 7.267 7.267 7.355 -0.088 RESID 28 (E): N 120.013 120.013 118.956 1.057 RESID 28 (E): C 178.548 178.548 179.345 -0.797 RESID 28 (E): CA 58.829 58.829 59.416 -0.587 RESID 28 (E): CB 28.996 28.996 29.579 -0.583 RESID 28 (E): H 8.152 8.152 7.548 0.604 RESID 29 (E): N 116.341 116.341 117.734 -1.393 RESID 29 (E): C 178.425 178.425 178.597 -0.172 RESID 29 (E): CA 58.074 58.074 57.773 0.301 RESID 29 (E): CB 29.963 29.963 30.290 -0.327 RESID 29 (E): H 8.016 8.016 8.064 -0.048 RESID 30 (K): N 115.917 115.917 119.601 -3.684 RESID 30 (K): C 176.723 176.723 175.774 0.949 RESID 30 (K): CA 54.979 54.979 54.017 0.962 RESID 30 (K): CB 31.428 31.428 30.080 1.348 RESID 30 (K): H 8.305 8.305 8.299 0.006 RESID 31 (A): N 123.568 123.568 123.730 -0.162 RESID 31 (A): C 174.002 174.002 176.924 -2.922 RESID 31 (A): CA 52.659 52.659 54.556 -1.897 RESID 31 (A): CB 16.561 16.561 18.527 -1.966 RESID 31 (A): H 7.776 7.776 7.432 0.344 RESID 32 (F): N 113.734 113.734 116.053 -2.319 RESID 32 (F): C 174.655 174.655 174.673 -0.018 RESID 32 (F): CA 57.609 57.609 56.234 1.375 RESID 32 (F): CB 36.684 36.684 38.717 -2.033 RESID 32 (F): H 7.165 7.165 7.893 -0.728 RESID 33 (S): N 114.771 114.771 118.022 -3.251 RESID 33 (S): C 173.330 173.330 174.650 -1.320 RESID 33 (S): CA 56.575 56.575 55.767 0.808 RESID 33 (S): CB 62.710 62.710 64.025 -1.315 RESID 33 (S): H 7.103 7.103 7.561 -0.458 RESID 34 (P): C 178.587 178.587 178.033 0.554 RESID 34 (P): CA 65.758 65.758 65.220 0.538 RESID 34 (P): CB 30.853 30.853 31.695 -0.842 RESID 35 (E): N 116.146 116.146 117.701 -1.555 RESID 35 (E): C 177.344 177.344 178.673 -1.329 RESID 35 (E): CA 58.325 58.325 58.668 -0.343 RESID 35 (E): CB 28.896 28.896 28.894 0.002 RESID 35 (E): H 8.524 8.524 7.841 0.683 RESID 36 (V): N 117.234 117.234 119.919 -2.685 RESID 36 (V): C 176.812 176.812 177.725 -0.913 RESID 36 (V): CA 64.662 64.662 66.109 -1.447 RESID 36 (V): CB 30.815 30.815 31.690 -0.875 RESID 36 (V): H 8.182 8.182 7.958 0.224 RESID 37 (I): N 119.576 119.576 120.441 -0.865 RESID 37 (I): C 175.364 175.364 174.961 0.403 RESID 37 (I): CA 67.294 67.294 67.112 0.182 RESID 37 (I): CB 34.073 34.073 35.545 -1.472 RESID 37 (I): H 7.438 7.438 7.524 -0.086 RESID 38 (P): C 180.208 180.208 178.911 1.297 RESID 38 (P): CA 64.949 64.949 66.021 -1.072 RESID 38 (P): CB 29.647 29.647 31.381 -1.734 RESID 39 (M): N 116.366 116.366 116.919 -0.553 RESID 39 (M): C 177.328 177.328 178.532 -1.204 RESID 39 (M): CA 57.774 57.774 57.552 0.222 RESID 39 (M): CB 31.107 31.107 31.746 -0.639 RESID 39 (M): H 7.018 7.018 7.578 -0.560 RESID 40 (F): N 120.980 120.980 121.226 -0.246 RESID 40 (F): C 178.739 178.739 177.605 1.134 RESID 40 (F): CA 61.458 61.458 61.474 -0.016 RESID 40 (F): CB 37.615 37.615 38.795 -1.180 RESID 40 (F): H 8.748 8.748 9.020 -0.272 RESID 41 (S): N 114.837 114.837 114.948 -0.111 RESID 41 (S): C 175.784 175.784 176.265 -0.481 RESID 41 (S): CA 61.979 61.979 61.410 0.569 RESID 41 (S): H 8.327 8.327 8.081 0.246 RESID 42 (A): N 122.409 122.409 123.805 -1.396 RESID 42 (A): C 180.423 180.423 180.390 0.033 RESID 42 (A): CA 54.191 54.191 54.680 -0.489 RESID 42 (A): CB 17.418 17.418 18.680 -1.262 RESID 42 (A): H 7.703 7.703 7.506 0.197 RESID 43 (L): C 176.663 176.663 178.221 -1.558 RESID 43 (L): CA 55.701 55.701 56.861 -1.160 RESID 44 (S): N 109.630 109.630 112.174 -2.544 RESID 44 (S): C 174.789 174.789 173.365 1.424 RESID 44 (S): CA 57.060 57.060 57.276 -0.216 RESID 44 (S): CB 62.801 62.801 62.279 0.522 RESID 44 (S): H 7.083 7.083 7.513 -0.430 RESID 45 (E): N 125.573 125.573 122.620 2.953 RESID 45 (E): C 178.209 178.209 177.779 0.430 RESID 45 (E): CA 57.828 57.828 57.701 0.127 RESID 45 (E): CB 28.286 28.286 29.607 -1.321 RESID 45 (E): H 7.005 7.005 7.155 -0.150 RESID 46 (G): N 115.883 115.883 112.236 3.647 RESID 46 (G): C 174.335 174.335 173.733 0.602 RESID 46 (G): CA 45.438 45.438 45.252 0.186 RESID 46 (G): H 9.218 9.218 8.558 0.660 RESID 47 (A): N 120.289 120.289 124.794 -4.505 RESID 47 (A): C 178.457 178.457 177.209 1.248 RESID 47 (A): CA 52.699 52.699 52.047 0.652 RESID 47 (A): CB 19.300 19.300 19.449 -0.149 RESID 47 (A): H 7.425 7.425 7.484 -0.059 RESID 48 (T): N 109.456 109.456 116.007 -6.551 RESID 48 (T): C 174.625 174.625 174.750 -0.125 RESID 48 (T): CA 59.497 59.497 60.232 -0.735 RESID 48 (T): CB 68.913 68.913 68.507 0.406 RESID 48 (T): H 8.714 8.714 8.044 0.670 RESID 49 (P): C 176.943 176.943 178.452 -1.509 RESID 49 (P): CA 66.751 66.751 66.321 0.430 RESID 49 (P): CB 29.736 29.736 31.674 -1.938 RESID 50 (Q): N 116.430 116.430 117.436 -1.006 RESID 50 (Q): C 178.919 178.919 177.793 1.126 RESID 50 (Q): CA 59.693 59.693 59.064 0.629 RESID 50 (Q): CB 28.084 28.084 27.982 0.102 RESID 50 (Q): H 8.343 8.343 8.427 -0.084 RESID 51 (D): N 120.777 120.777 120.658 0.119 RESID 51 (D): C 178.224 178.224 179.081 -0.857 RESID 51 (D): CA 57.243 57.243 57.362 -0.119 RESID 51 (D): CB 40.659 40.659 40.538 0.121 RESID 51 (D): H 7.911 7.911 7.712 0.199 RESID 52 (L): N 120.348 120.348 119.025 1.323 RESID 52 (L): C 178.982 178.982 178.806 0.176 RESID 52 (L): CA 57.719 57.719 58.217 -0.498 RESID 52 (L): CB 39.370 39.370 41.804 -2.434 RESID 52 (L): H 8.047 8.047 8.365 -0.318 RESID 53 (N): N 118.184 118.184 117.335 0.849 RESID 53 (N): C 178.149 178.149 177.480 0.669 RESID 53 (N): CA 56.040 56.040 55.860 0.180 RESID 53 (N): CB 36.716 36.716 37.333 -0.617 RESID 53 (N): H 8.598 8.598 8.451 0.147 RESID 54 (T): N 120.221 120.221 118.419 1.802 RESID 54 (T): C 177.093 177.093 176.795 0.298 RESID 54 (T): CA 66.747 66.747 66.819 -0.072 RESID 54 (T): CB 67.605 67.605 68.631 -1.026 RESID 54 (T): H 8.376 8.376 8.005 0.371 RESID 55 (M): N 120.351 120.351 119.507 0.844 RESID 55 (M): C 179.471 179.471 178.632 0.839 RESID 55 (M): CA 59.922 59.922 57.215 2.707 RESID 55 (M): CB 32.091 32.091 31.504 0.587 RESID 55 (M): H 7.899 7.899 7.994 -0.095 RESID 56 (L): N 121.056 121.056 120.263 0.793 RESID 56 (L): C 178.977 178.977 179.589 -0.612 RESID 56 (L): CA 57.792 57.792 57.798 -0.006 RESID 56 (L): CB 40.223 40.223 41.286 -1.063 RESID 56 (L): H 8.531 8.531 8.051 0.480 RESID 57 (N): N 116.462 116.462 118.236 -1.774 RESID 57 (N): C 177.102 177.102 178.115 -1.013 RESID 57 (N): CA 54.773 54.773 56.427 -1.654 RESID 57 (N): CB 37.592 37.592 38.597 -1.005 RESID 57 (N): H 8.376 8.376 8.603 -0.227 RESID 58 (T): N 111.759 111.759 115.922 -4.163 RESID 58 (T): C 174.958 174.958 175.526 -0.568 RESID 58 (T): CA 63.640 63.640 65.420 -1.780 RESID 58 (T): CB 69.069 69.069 69.423 -0.354 RESID 58 (T): H 7.485 7.485 7.778 -0.293 RESID 59 (V): N 120.111 120.111 116.113 3.998 RESID 59 (V): C 175.994 175.994 176.118 -0.124 RESID 59 (V): CA 62.564 62.564 59.733 2.831 RESID 59 (V): CB 30.523 30.523 30.764 -0.241 RESID 59 (V): H 7.304 7.304 7.545 -0.241 RESID 60 (G): N 113.268 113.268 111.075 2.193 RESID 60 (G): C 174.472 174.472 175.214 -0.742 RESID 60 (G): CA 44.892 44.892 47.158 -2.266 RESID 60 (G): H 8.192 8.192 7.455 0.737 RESID 61 (G): N 108.982 108.982 107.891 1.091 RESID 61 (G): C 173.931 173.931 175.299 -1.368 RESID 61 (G): CA 44.891 44.891 45.830 -0.939 RESID 61 (G): H 8.208 8.208 8.244 -0.036 RESID 62 (H): N 119.366 119.366 122.192 -2.826 RESID 62 (H): CA 55.375 55.375 55.698 -0.323 RESID 62 (H): CB 28.338 28.338 27.769 0.569 RESID 62 (H): H 8.250 8.250 7.596 0.654 RESID 63 (Q): N 120.109 120.109 124.253 -4.144 RESID 63 (Q): C 178.616 178.616 177.517 1.099 RESID 63 (Q): CA 60.120 60.120 59.683 0.437 RESID 63 (Q): CB 27.520 27.520 28.868 -1.348 RESID 63 (Q): H 8.314 8.314 7.921 0.393 RESID 64 (A): N 122.074 122.074 122.025 0.049 RESID 64 (A): C 180.645 180.645 178.899 1.746 RESID 64 (A): CA 54.781 54.781 54.793 -0.012 RESID 64 (A): CB 16.830 16.830 18.019 -1.189 RESID 64 (A): H 8.641 8.641 8.438 0.202 RESID 65 (A): N 122.037 122.037 120.624 1.413 RESID 65 (A): C 179.165 179.165 178.950 0.215 RESID 65 (A): CA 54.300 54.300 54.675 -0.375 RESID 65 (A): CB 17.403 17.403 18.282 -0.878 RESID 65 (A): H 7.947 7.947 7.853 0.094 RESID 66 (M): N 115.905 115.905 119.052 -3.147 RESID 66 (M): C 179.427 179.427 178.118 1.309 RESID 66 (M): CA 56.210 56.210 58.099 -1.889 RESID 66 (M): CB 29.680 29.680 31.874 -2.194 RESID 66 (M): H 8.328 8.328 8.459 -0.131 RESID 67 (Q): N 120.620 120.620 119.317 1.303 RESID 67 (Q): C 178.381 178.381 178.341 0.040 RESID 67 (Q): CA 58.494 58.494 59.191 -0.697 RESID 67 (Q): CB 26.902 26.902 28.622 -1.720 RESID 67 (Q): H 8.177 8.177 8.159 0.018 RESID 68 (M): N 119.708 119.708 118.720 0.988 RESID 68 (M): C 179.669 179.669 178.916 0.753 RESID 68 (M): CA 58.422 58.422 59.417 -0.995 RESID 68 (M): CB 31.717 31.717 32.709 -0.992 RESID 68 (M): H 7.565 7.565 7.702 -0.137 RESID 69 (L): N 123.233 123.233 119.847 3.386 RESID 69 (L): C 178.454 178.454 178.792 -0.338 RESID 69 (L): CA 58.509 58.509 57.969 0.540 RESID 69 (L): CB 40.712 40.712 41.240 -0.528 RESID 69 (L): H 8.292 8.292 8.390 -0.098 RESID 70 (K): N 119.545 119.545 120.409 -0.864 RESID 70 (K): C 178.891 178.891 178.713 0.178 RESID 70 (K): CA 59.369 59.369 60.350 -0.981 RESID 70 (K): CB 30.800 30.800 32.320 -1.520 RESID 70 (K): H 8.309 8.309 8.383 -0.074 RESID 71 (E): N 119.052 119.052 118.022 1.030 RESID 71 (E): C 179.463 179.463 179.533 -0.070 RESID 71 (E): CA 59.085 59.085 59.296 -0.211 RESID 71 (E): CB 28.395 28.395 29.575 -1.180 RESID 71 (E): H 8.167 8.167 7.954 0.213 RESID 72 (T): N 117.959 117.959 116.673 1.286 RESID 72 (T): C 175.916 175.916 176.352 -0.436 RESID 72 (T): CA 66.929 66.929 67.186 -0.257 RESID 72 (T): CB 68.245 68.245 68.713 -0.468 RESID 72 (T): H 7.798 7.798 7.707 0.091 RESID 73 (I): N 122.304 122.304 121.930 0.374 RESID 73 (I): C 176.862 176.862 177.558 -0.696 RESID 73 (I): CA 65.578 65.578 65.737 -0.159 RESID 73 (I): CB 37.005 37.005 37.783 -0.778 RESID 73 (I): H 8.264 8.264 8.677 -0.413 RESID 74 (N): N 116.969 116.969 118.681 -1.712 RESID 74 (N): C 178.642 178.642 177.189 1.453 RESID 74 (N): CA 55.608 55.608 56.839 -1.231 RESID 74 (N): CB 36.993 36.993 38.133 -1.140 RESID 74 (N): H 8.168 8.168 8.644 -0.476 RESID 75 (E): N 122.119 122.119 121.096 1.023 RESID 75 (E): C 179.549 179.549 178.820 0.729 RESID 75 (E): CA 58.922 58.922 59.055 -0.133 RESID 75 (E): CB 28.408 28.408 29.386 -0.978 RESID 75 (E): H 7.917 7.917 7.901 0.016 RESID 76 (E): N 120.864 120.864 118.873 1.991 RESID 76 (E): C 179.419 179.419 178.515 0.904 RESID 76 (E): CA 57.666 57.666 58.386 -0.720 RESID 76 (E): CB 26.090 26.090 28.370 -2.280 RESID 76 (E): H 8.093 8.093 8.148 -0.055 RESID 77 (A): N 124.313 124.313 121.299 3.014 RESID 77 (A): C 178.886 178.886 179.571 -0.685 RESID 77 (A): CA 54.409 54.409 54.859 -0.450 RESID 77 (A): CB 16.646 16.646 17.976 -1.329 RESID 77 (A): H 8.252 8.252 7.939 0.314 RESID 78 (A): N 119.677 119.677 120.568 -0.891 RESID 78 (A): C 181.363 181.363 179.706 1.657 RESID 78 (A): CA 54.216 54.216 54.922 -0.707 RESID 78 (A): CB 16.780 16.780 18.243 -1.463 RESID 78 (A): H 7.448 7.448 7.722 -0.274 RESID 79 (E): N 121.439 121.439 119.847 1.592 RESID 79 (E): C 178.435 178.435 178.082 0.353 RESID 79 (E): CA 58.108 58.108 58.515 -0.407 RESID 79 (E): CB 28.086 28.086 29.400 -1.314 RESID 79 (E): H 7.703 7.703 7.662 0.041 RESID 80 (W): N 121.542 121.542 121.404 0.138 RESID 80 (W): C 179.638 179.638 178.167 1.471 RESID 80 (W): CA 61.332 61.332 60.572 0.760 RESID 80 (W): CB 28.839 28.839 29.583 -0.744 RESID 80 (W): H 8.403 8.403 8.608 -0.205 RESID 81 (D): N 120.032 120.032 119.060 0.972 RESID 81 (D): C 178.560 178.560 178.191 0.369 RESID 81 (D): CA 57.136 57.136 57.226 -0.090 RESID 81 (D): CB 38.998 38.998 40.867 -1.869 RESID 81 (D): H 8.160 8.160 8.162 -0.002 RESID 82 (R): N 121.010 121.010 118.883 2.127 RESID 82 (R): C 178.218 178.218 178.225 -0.007 RESID 82 (R): CA 58.773 58.773 58.181 0.592 RESID 82 (R): CB 29.634 29.634 30.008 -0.374 RESID 82 (R): H 7.773 7.773 7.401 0.372 RESID 83 (L): N 117.073 117.073 115.145 1.928 RESID 83 (L): C 176.303 176.303 176.631 -0.328 RESID 83 (L): CA 54.728 54.728 56.167 -1.439 RESID 83 (L): CB 41.595 41.595 42.321 -0.726 RESID 83 (L): H 7.524 7.524 7.727 -0.203 RESID 84 (H): N 117.332 117.332 115.689 1.643 RESID 84 (H): CA 52.667 52.667 53.027 -0.360 RESID 84 (H): CB 26.492 26.492 28.704 -2.212 RESID 84 (H): H 7.605 7.605 7.817 -0.212 RESID 85 (P): C 177.121 177.121 176.291 0.830 RESID 85 (P): CA 62.693 62.693 62.345 0.348 RESID 85 (P): CB 30.970 30.970 32.332 -1.362 RESID 86 (V): N 121.026 121.026 121.702 -0.676 RESID 86 (V): C 176.285 176.285 174.884 1.401 RESID 86 (V): CA 61.702 61.702 62.738 -1.036 RESID 86 (V): CB 31.980 31.980 32.389 -0.409 RESID 86 (V): H 8.128 8.128 8.213 -0.085 RESID 87 (H): N 125.331 125.331 126.460 -1.129 RESID 87 (H): CA 55.413 55.413 55.422 -0.009 RESID 87 (H): CB 29.192 29.192 30.665 -1.473 RESID 87 (H): H 8.764 8.764 8.531 0.233 RESID 88 (A): N 127.669 127.669 127.753 -0.084 RESID 88 (A): C 177.486 177.486 177.652 -0.166 RESID 88 (A): CA 51.838 51.838 52.719 -0.881 RESID 88 (A): CB 18.382 18.382 19.100 -0.718 RESID 88 (A): H 8.390 8.390 8.604 -0.214 RESID 89 (G): N 109.329 109.329 108.938 0.391 RESID 89 (G): C 171.236 171.236 172.824 -1.588 RESID 89 (G): CA 43.948 43.948 44.197 -0.249 RESID 89 (G): H 7.941 7.941 8.204 -0.263 RESID 90 (P): C 176.958 176.958 176.272 0.686 RESID 90 (P): CA 62.511 62.511 62.843 -0.332 RESID 90 (P): CB 31.228 31.228 32.590 -1.362 RESID 91 (I): N 122.182 122.182 116.862 5.320 RESID 91 (I): C 175.783 175.783 175.843 -0.060 RESID 91 (I): CA 59.715 59.715 60.036 -0.321 RESID 91 (I): CB 37.690 37.690 38.932 -1.242 RESID 91 (I): H 8.241 8.241 7.960 0.281 RESID 92 (A): N 130.752 130.752 129.661 1.091 RESID 92 (A): C 175.049 175.049 177.114 -2.065 RESID 92 (A): CA 50.053 50.053 50.914 -0.861 RESID 92 (A): CB 17.025 17.025 18.300 -1.275 RESID 92 (A): H 8.263 8.263 8.945 -0.682 RESID 93 (P): C 178.175 178.175 177.238 0.937 RESID 93 (P): CA 63.531 63.531 64.592 -1.061 RESID 93 (P): CB 30.598 30.598 31.828 -1.230 RESID 94 (G): N 112.274 112.274 103.950 8.324 RESID 94 (G): C 174.269 174.269 173.941 0.328 RESID 94 (G): CA 44.950 44.950 45.045 -0.095 RESID 94 (G): H 8.613 8.613 8.476 0.137 RESID 95 (Q): N 120.049 120.049 119.197 0.852 RESID 95 (Q): C 175.195 175.195 174.879 0.316 RESID 95 (Q): CA 54.181 54.181 54.858 -0.677 RESID 95 (Q): CB 28.964 28.964 31.921 -2.957 RESID 95 (Q): H 7.788 7.788 7.944 -0.156 RESID 96 (M): N 121.542 121.542 120.940 0.602 RESID 96 (M): C 176.075 176.075 175.345 0.730 RESID 96 (M): CA 54.302 54.302 54.756 -0.454 RESID 96 (M): CB 33.487 33.487 35.005 -1.518 RESID 96 (M): H 8.414 8.414 8.489 -0.075 RESID 97 (R): N 123.895 123.895 126.371 -2.476 RESID 97 (R): C 174.886 174.886 175.887 -1.001 RESID 97 (R): CA 54.851 54.851 56.350 -1.499 RESID 97 (R): CB 29.102 29.102 31.226 -2.123 RESID 97 (R): H 8.668 8.668 8.594 0.074 RESID 98 (E): N 123.454 123.454 124.827 -1.373 RESID 98 (E): C 174.698 174.698 175.252 -0.554 RESID 98 (E): CA 53.934 53.934 54.839 -0.905 RESID 98 (E): CB 28.870 28.870 29.765 -0.895 RESID 98 (E): H 8.640 8.640 8.754 -0.114 RESID 99 (P): C 177.310 177.310 176.493 0.817 RESID 99 (P): CA 62.255 62.255 62.052 0.203 RESID 100 (R): N 122.249 122.249 120.882 1.367 RESID 100 (R): C 178.541 178.541 178.529 0.012 RESID 100 (R): CA 52.791 52.791 54.606 -1.815 RESID 100 (R): CB 29.651 29.651 31.738 -2.087 RESID 100 (R): H 9.705 9.705 8.422 1.283 RESID 101 (G): N 117.171 117.171 108.845 8.326 RESID 101 (G): C 176.082 176.082 175.969 0.113 RESID 101 (G): CA 47.978 47.978 47.535 0.443 RESID 101 (G): H 11.576 11.576 9.243 2.333 RESID 102 (S): N 115.107 115.107 115.985 -0.878 RESID 102 (S): C 176.928 176.928 176.065 0.863 RESID 102 (S): CA 60.505 60.505 61.359 -0.854 RESID 102 (S): CB 61.273 61.273 62.414 -1.141 RESID 102 (S): H 9.200 9.200 8.465 0.735 RESID 103 (D): N 123.327 123.327 123.313 0.014 RESID 103 (D): C 179.792 179.792 178.003 1.789 RESID 103 (D): CA 56.436 56.436 57.087 -0.651 RESID 103 (D): CB 40.660 40.660 40.441 0.219 RESID 103 (D): H 7.313 7.313 7.402 -0.089 RESID 104 (I): N 126.089 126.089 119.001 7.088 RESID 104 (I): C 172.708 172.708 176.516 -3.808 RESID 104 (I): CA 65.268 65.268 64.010 1.258 RESID 104 (I): CB 35.733 35.733 37.431 -1.698 RESID 104 (I): H 7.376 7.376 7.437 -0.061 RESID 105 (A): N 112.574 112.574 118.400 -5.826 RESID 105 (A): C 177.245 177.245 176.974 0.271 RESID 105 (A): CA 50.158 50.158 51.581 -1.423 RESID 105 (A): CB 17.583 17.583 19.264 -1.681 RESID 105 (A): H 6.905 6.905 7.568 -0.663 RESID 106 (G): N 102.545 102.545 105.697 -3.152 RESID 106 (G): C 173.806 173.806 175.521 -1.715 RESID 106 (G): CA 44.935 44.935 46.104 -1.169 RESID 106 (G): H 6.901 6.901 7.341 -0.440 RESID 107 (T): N 113.545 113.545 115.688 -2.143 RESID 107 (T): C 176.994 176.994 175.577 1.417 RESID 107 (T): CA 63.491 63.491 65.126 -1.635 RESID 107 (T): CB 68.163 68.163 68.849 -0.686 RESID 107 (T): H 8.167 8.167 7.877 0.290 RESID 108 (T): N 106.587 106.587 114.585 -7.998 RESID 108 (T): C 173.286 173.286 173.467 -0.181 RESID 108 (T): CA 60.644 60.644 61.831 -1.187 RESID 108 (T): CB 68.841 68.841 69.588 -0.747 RESID 108 (T): H 7.078 7.078 7.627 -0.549 RESID 109 (S): N 112.545 112.545 116.909 -4.364 RESID 109 (S): C 174.072 174.072 173.219 0.853 RESID 109 (S): CA 53.759 53.759 57.033 -3.274 RESID 109 (S): CB 65.925 65.925 64.911 1.014 RESID 109 (S): H 7.063 7.063 7.922 -0.859 RESID 110 (T): N 113.000 113.000 114.128 -1.128 RESID 110 (T): C 175.876 175.876 175.626 0.250 RESID 110 (T): CA 59.109 59.109 60.560 -1.451 RESID 110 (T): CB 70.769 70.769 69.980 0.789 RESID 110 (T): H 8.787 8.787 8.155 0.632 RESID 111 (L): N 122.955 122.955 123.387 -0.432 RESID 111 (L): C 178.190 178.190 178.406 -0.216 RESID 111 (L): CA 57.509 57.509 58.708 -1.198 RESID 111 (L): CB 39.984 39.984 41.348 -1.364 RESID 111 (L): H 8.744 8.744 8.466 0.278 RESID 112 (Q): N 116.038 116.038 118.642 -2.604 RESID 112 (Q): C 179.694 179.694 178.026 1.668 RESID 112 (Q): CA 59.104 59.104 59.074 0.030 RESID 112 (Q): CB 26.831 26.831 27.827 -0.996 RESID 112 (Q): H 8.087 8.087 8.739 -0.652 RESID 113 (E): N 121.141 121.141 119.541 1.600 RESID 113 (E): C 177.739 177.739 178.905 -1.166 RESID 113 (E): CA 58.363 58.363 59.023 -0.659 RESID 113 (E): CB 28.268 28.268 29.062 -0.794 RESID 113 (E): H 7.597 7.597 7.592 0.005 RESID 114 (Q): N 118.191 118.191 119.324 -1.133 RESID 114 (Q): C 178.242 178.242 178.671 -0.429 RESID 114 (Q): CA 59.584 59.584 59.410 0.174 RESID 114 (Q): CB 26.944 26.944 28.998 -2.054 RESID 114 (Q): H 7.939 7.939 8.079 -0.140 RESID 115 (I): N 118.450 118.450 120.052 -1.602 RESID 115 (I): C 179.560 179.560 178.153 1.407 RESID 115 (I): CA 65.128 65.128 65.003 0.125 RESID 115 (I): CB 37.374 37.374 37.752 -0.378 RESID 115 (I): H 8.568 8.568 8.657 -0.089 RESID 116 (G): N 111.333 111.333 108.290 3.043 RESID 116 (G): C 176.068 176.068 175.656 0.412 RESID 116 (G): CA 46.753 46.753 47.134 -0.381 RESID 116 (G): H 8.096 8.096 8.285 -0.189 RESID 117 (W): N 121.898 121.898 122.486 -0.588 RESID 117 (W): C 178.922 178.922 178.974 -0.052 RESID 117 (W): CA 61.621 61.621 59.256 2.365 RESID 117 (W): CB 26.857 26.857 29.133 -2.276 RESID 117 (W): H 8.209 8.209 7.857 0.352 RESID 118 (M): N 116.542 116.542 117.541 -0.999 RESID 118 (M): C 177.388 177.388 177.201 0.187 RESID 118 (M): CA 59.236 59.236 58.808 0.428 RESID 118 (M): CB 33.926 33.926 33.092 0.834 RESID 118 (M): H 8.444 8.444 8.267 0.177 RESID 119 (T): N 105.059 105.059 107.931 -2.872 RESID 119 (T): C 173.698 173.698 175.151 -1.453 RESID 119 (T): CA 60.733 60.733 61.580 -0.847 RESID 119 (T): CB 69.513 69.513 69.405 0.108 RESID 119 (T): H 7.846 7.846 7.845 0.001 RESID 120 (H): N 123.771 123.771 121.073 2.698 RESID 120 (H): CA 56.833 56.833 57.333 -0.500 RESID 120 (H): CB 28.064 28.064 31.474 -3.410 RESID 120 (H): H 7.164 7.164 7.695 -0.531 RESID 121 (N): N 119.903 119.903 118.880 1.023 RESID 121 (N): C 172.676 172.676 173.902 -1.226 RESID 121 (N): CA 48.856 48.856 50.722 -1.866 RESID 121 (N): CB 39.097 39.097 38.260 0.837 RESID 121 (N): H 7.343 7.343 8.414 -1.071 RESID 123 (P): C 177.534 177.534 176.283 1.251 RESID 123 (P): CA 63.741 63.741 62.808 0.933 RESID 123 (P): CB 31.775 31.775 32.175 -0.400 RESID 124 (I): N 122.849 122.849 122.105 0.744 RESID 124 (I): C 176.283 176.283 174.756 1.527 RESID 124 (I): CA 58.730 58.730 57.222 1.508 RESID 124 (I): CB 37.233 37.233 38.034 -0.801 RESID 124 (I): H 8.169 8.169 8.596 -0.427 RESID 125 (P): C 176.868 176.868 177.068 -0.200 RESID 125 (P): CA 62.385 62.385 61.999 0.386 RESID 125 (P): CB 27.782 27.782 29.835 -2.053 RESID 126 (V): N 116.294 116.294 119.027 -2.733 RESID 126 (V): C 176.590 176.590 177.223 -0.633 RESID 126 (V): CA 65.363 65.363 65.596 -0.232 RESID 126 (V): CB 29.835 29.835 30.675 -0.840 RESID 126 (V): H 8.970 8.970 8.036 0.934 RESID 127 (G): N 106.447 106.447 108.264 -1.817 RESID 127 (G): C 174.703 174.703 175.625 -0.922 RESID 127 (G): CA 46.749 46.749 47.240 -0.491 RESID 127 (G): H 7.652 7.652 8.350 -0.698 RESID 128 (E): N 121.623 121.623 122.042 -0.419 RESID 128 (E): C 179.564 179.564 178.783 0.781 RESID 128 (E): CA 57.803 57.803 58.964 -1.161 RESID 128 (E): CB 28.431 28.431 29.476 -1.044 RESID 128 (E): H 7.487 7.487 7.566 -0.079 RESID 129 (I): N 121.512 121.512 120.083 1.429 RESID 129 (I): C 176.160 176.160 177.307 -1.147 RESID 129 (I): CA 64.812 64.812 64.963 -0.151 RESID 129 (I): CB 37.048 37.048 37.577 -0.529 RESID 129 (I): H 7.989 7.989 7.934 0.055 RESID 130 (Y): N 117.173 117.173 119.448 -2.275 RESID 130 (Y): C 178.253 178.253 177.085 1.168 RESID 130 (Y): CA 55.781 55.781 59.806 -4.025 RESID 130 (Y): CB 35.821 35.821 37.786 -1.965 RESID 130 (Y): H 7.165 7.165 7.624 -0.459 RESID 131 (K): N 116.783 116.783 119.331 -2.548 RESID 131 (K): C 177.704 177.704 178.914 -1.210 RESID 131 (K): CA 59.987 59.987 59.749 0.238 RESID 131 (K): CB 31.065 31.065 32.122 -1.057 RESID 131 (K): H 7.893 7.893 7.783 0.110 RESID 132 (R): N 118.109 118.109 119.020 -0.911 RESID 132 (R): C 179.163 179.163 178.982 0.181 RESID 132 (R): CA 59.443 59.443 59.404 0.039 RESID 132 (R): CB 28.311 28.311 29.722 -1.411 RESID 132 (R): H 7.444 7.444 7.814 -0.370 RESID 133 (W): N 122.208 122.208 119.514 2.694 RESID 133 (W): C 178.412 178.412 178.961 -0.549 RESID 133 (W): CA 57.982 57.982 58.975 -0.993 RESID 133 (W): CB 28.473 28.473 28.302 0.171 RESID 133 (W): H 7.848 7.848 7.591 0.257 RESID 134 (I): N 119.377 119.377 120.039 -0.662 RESID 134 (I): C 178.229 178.229 178.286 -0.057 RESID 134 (I): CA 64.967 64.967 65.802 -0.835 RESID 134 (I): CB 36.899 36.899 37.485 -0.586 RESID 134 (I): H 8.366 8.366 7.917 0.449 RESID 135 (I): N 121.583 121.583 120.048 1.535 RESID 135 (I): C 178.458 178.458 178.097 0.361 RESID 135 (I): CA 65.759 65.759 65.418 0.341 RESID 135 (I): CB 36.560 36.560 37.648 -1.088 RESID 135 (I): H 8.721 8.721 8.168 0.553 RESID 136 (L): N 122.910 122.910 120.931 1.979 RESID 136 (L): C 180.667 180.667 179.164 1.503 RESID 136 (L): CA 58.390 58.390 57.772 0.618 RESID 136 (L): CB 40.278 40.278 40.709 -0.431 RESID 136 (L): H 8.195 8.195 8.290 -0.095 RESID 137 (G): N 108.295 108.295 106.912 1.383 RESID 137 (G): C 175.559 175.559 176.364 -0.805 RESID 137 (G): CA 47.061 47.061 47.172 -0.112 RESID 137 (G): H 8.105 8.105 8.028 0.077 RESID 138 (L): N 123.082 123.082 122.339 0.743 RESID 138 (L): C 178.850 178.850 178.587 0.263 RESID 138 (L): CA 57.568 57.568 57.816 -0.248 RESID 138 (L): CB 40.986 40.986 41.497 -0.511 RESID 138 (L): H 9.333 9.333 8.271 1.062 RESID 139 (N): N 117.938 117.938 117.829 0.109 RESID 139 (N): C 177.742 177.742 177.620 0.122 RESID 139 (N): CA 56.583 56.583 56.836 -0.253 RESID 139 (N): CB 38.574 38.574 38.584 -0.010 RESID 139 (N): H 8.607 8.607 8.387 0.220 RESID 140 (K): N 119.634 119.634 120.001 -0.367 RESID 140 (K): C 178.941 178.941 179.201 -0.260 RESID 140 (K): CA 59.532 59.532 59.373 0.159 RESID 140 (K): CB 31.590 31.590 32.433 -0.843 RESID 140 (K): H 7.489 7.489 7.590 -0.101 RESID 141 (I): N 120.495 120.495 120.220 0.275 RESID 141 (I): C 178.242 178.242 178.358 -0.116 RESID 141 (I): CA 64.715 64.715 65.200 -0.485 RESID 141 (I): CB 37.361 37.361 38.167 -0.806 RESID 141 (I): H 7.820 7.820 7.959 -0.139 RESID 142 (V): N 118.963 118.963 118.455 0.508 RESID 142 (V): C 178.837 178.837 177.118 1.719 RESID 142 (V): CA 65.102 65.102 65.565 -0.463 RESID 142 (V): CB 30.802 30.802 31.471 -0.669 RESID 142 (V): H 8.420 8.420 8.192 0.228 RESID 143 (R): N 118.110 118.110 118.514 -0.404 RESID 143 (R): C 177.905 177.905 178.399 -0.494 RESID 143 (R): CA 58.020 58.020 58.575 -0.555 RESID 143 (R): CB 29.103 29.103 30.457 -1.354 RESID 143 (R): H 7.513 7.513 7.853 -0.340 RESID 144 (M): N 118.063 118.063 116.445 1.618 RESID 144 (M): CA 57.002 57.002 57.091 -0.089 RESID 144 (M): CB 31.937 31.937 32.863 -0.926 RESID 144 (M): H 7.708 7.708 7.696 0.012 RESID 150 (I): C 175.950 175.950 177.649 -1.699 RESID 150 (I): CA 54.937 54.937 65.053 -10.117 RESID 151 (L): N 121.739 121.739 119.014 2.725 RESID 151 (L): C 179.081 179.081 177.234 1.847 RESID 151 (L): CA 57.887 57.887 57.236 0.651 RESID 151 (L): CB 40.276 40.276 41.998 -1.722 RESID 151 (L): H 8.088 8.088 7.945 0.143 RESID 152 (D): N 116.919 116.919 116.515 0.404 RESID 152 (D): CA 54.733 54.733 53.163 1.570 RESID 152 (D): CB 37.577 37.577 41.415 -3.838 RESID 152 (D): H 8.280 8.280 8.446 -0.166 RESID 154 (R): C 175.767 175.767 175.202 0.565 RESID 154 (R): CA 53.765 53.765 53.605 0.160 RESID 154 (R): CB 31.828 31.828 33.320 -1.492 RESID 155 (Q): N 127.597 127.597 125.684 1.913 RESID 155 (Q): C 177.138 177.138 175.063 2.075 RESID 155 (Q): CA 55.402 55.402 55.899 -0.497 RESID 155 (Q): CB 26.369 26.369 29.398 -3.029 RESID 155 (Q): H 7.702 7.702 7.729 -0.027 RESID 156 (G): N 116.971 116.971 112.657 4.314 RESID 156 (G): C 173.487 173.487 175.031 -1.544 RESID 156 (G): CA 44.620 44.620 43.023 1.597 RESID 156 (G): H 9.766 9.766 8.480 1.286 RESID 157 (P): C 177.024 177.024 177.185 -0.161 RESID 157 (P): CA 65.236 65.236 64.662 0.574 RESID 158 (K): N 115.398 115.398 115.480 -0.082 RESID 158 (K): C 175.647 175.647 175.715 -0.068 RESID 158 (K): CA 53.552 53.552 55.080 -1.528 RESID 158 (K): CB 31.288 31.288 32.786 -1.498 RESID 158 (K): H 8.449 8.449 7.959 0.490 RESID 159 (E): N 126.015 126.015 122.035 3.980 RESID 159 (E): C 174.613 174.613 174.903 -0.290 RESID 159 (E): CA 53.094 53.094 53.594 -0.500 RESID 159 (E): CB 30.960 30.960 30.255 0.705 RESID 159 (E): H 6.965 6.965 7.567 -0.602 RESID 160 (P): C 177.549 177.549 177.065 0.484 RESID 160 (P): CA 62.981 62.981 63.158 -0.177 RESID 160 (P): CB 31.569 31.569 32.134 -0.565 RESID 161 (F): N 128.330 128.330 124.957 3.373 RESID 161 (F): C 176.802 176.802 176.916 -0.114 RESID 161 (F): CA 62.509 62.509 62.332 0.177 RESID 161 (F): CB 38.425 38.425 39.746 -1.321 RESID 161 (F): H 9.365 9.365 9.161 0.204 RESID 162 (R): N 115.935 115.935 117.353 -1.418 RESID 162 (R): C 177.306 177.306 177.168 0.138 RESID 162 (R): CA 59.309 59.309 59.096 0.213 RESID 162 (R): CB 28.973 28.973 28.971 0.002 RESID 162 (R): H 8.955 8.955 8.484 0.471 RESID 163 (D): N 119.341 119.341 120.842 -1.501 RESID 163 (D): C 178.200 178.200 178.058 0.142 RESID 163 (D): CA 56.673 56.673 56.940 -0.267 RESID 163 (D): CB 39.404 39.404 40.682 -1.278 RESID 163 (D): H 6.915 6.915 7.762 -0.847 RESID 164 (Y): N 124.517 124.517 122.098 2.419 RESID 164 (Y): C 176.010 176.010 176.902 -0.892 RESID 164 (Y): CA 59.022 59.022 61.306 -2.284 RESID 164 (Y): CB 37.334 37.334 38.062 -0.728 RESID 164 (Y): H 7.449 7.449 7.611 -0.162 RESID 165 (V): N 120.308 120.308 118.962 1.346 RESID 165 (V): C 177.809 177.809 177.869 -0.060 RESID 165 (V): CA 66.119 66.119 66.822 -0.702 RESID 165 (V): CB 30.516 30.516 31.057 -0.541 RESID 165 (V): H 8.233 8.233 8.006 0.227 RESID 166 (D): N 118.556 118.556 119.581 -1.025 RESID 166 (D): C 178.967 178.967 179.019 -0.052 RESID 166 (D): CA 57.397 57.397 57.471 -0.074 RESID 166 (D): CB 40.402 40.402 40.119 0.283 RESID 166 (D): H 7.477 7.477 7.803 -0.326 RESID 167 (R): N 119.305 119.305 119.877 -0.572 RESID 167 (R): C 179.130 179.130 178.706 0.424 RESID 167 (R): CA 59.632 59.632 59.298 0.334 RESID 167 (R): CB 29.301 29.301 30.262 -0.961 RESID 167 (R): H 7.763 7.763 7.911 -0.148 RESID 168 (F): N 124.615 124.615 121.296 3.319 RESID 168 (F): CA 61.879 61.879 61.809 0.070 RESID 168 (F): H 8.964 8.964 8.547 0.417 RESID 193 (N): C 175.073 175.073 173.948 1.125 RESID 193 (N): CA 52.412 52.412 53.417 -1.005 RESID 193 (N): CB 37.527 37.527 40.289 -2.762 RESID 194 (A): N 124.930 124.930 122.454 2.476 RESID 194 (A): C 175.707 175.707 176.092 -0.385 RESID 194 (A): CA 51.299 51.299 51.968 -0.669 RESID 194 (A): CB 17.885 17.885 19.642 -1.757 RESID 194 (A): H 7.170 7.170 7.451 -0.281 RESID 195 (N): N 119.594 119.594 117.826 1.768 RESID 195 (N): C 172.979 172.979 175.329 -2.350 RESID 195 (N): CA 50.967 50.967 51.827 -0.860 RESID 195 (N): CB 34.808 34.808 37.314 -2.506 RESID 195 (N): H 8.983 8.983 8.207 0.776 RESID 196 (P): C 178.957 178.957 178.110 0.847 RESID 196 (P): CA 66.313 66.313 66.254 0.059 RESID 196 (P): CB 31.188 31.188 31.762 -0.574 RESID 197 (D): N 115.874 115.874 117.296 -1.422 RESID 197 (D): C 179.114 179.114 178.538 0.576 RESID 197 (D): CA 56.882 56.882 56.590 0.292 RESID 197 (D): CB 40.320 40.320 40.365 -0.046 RESID 197 (D): H 7.625 7.625 8.612 -0.987 RESID 198 (C): N 116.924 116.924 119.804 -2.880 RESID 198 (C): C 176.465 176.465 176.110 0.355 RESID 198 (C): CA 63.169 63.169 61.556 1.613 RESID 198 (C): CB 27.167 27.167 28.132 -0.965 RESID 198 (C): H 8.464 8.464 9.196 -0.732 RESID 199 (K): N 122.133 122.133 121.313 0.820 RESID 199 (K): C 178.115 178.115 178.333 -0.218 RESID 199 (K): CA 60.964 60.964 60.164 0.800 RESID 199 (K): CB 31.361 31.361 32.298 -0.937 RESID 199 (K): H 9.412 9.412 8.505 0.907 RESID 200 (T): N 113.262 113.262 115.233 -1.971 RESID 200 (T): C 176.415 176.415 176.373 0.042 RESID 200 (T): CA 66.219 66.219 66.088 0.131 RESID 200 (T): CB 68.297 68.297 68.727 -0.430 RESID 200 (T): H 7.494 7.494 7.537 -0.043 RESID 201 (I): N 122.732 122.732 120.792 1.940 RESID 201 (I): C 178.415 178.415 177.890 0.525 RESID 201 (I): CA 63.967 63.967 64.205 -0.238 RESID 201 (I): CB 37.242 37.242 37.787 -0.545 RESID 201 (I): H 6.728 6.728 7.119 -0.391 RESID 202 (L): N 119.251 119.251 120.362 -1.111 RESID 202 (L): C 180.658 180.658 178.932 1.726 RESID 202 (L): CA 57.064 57.064 57.702 -0.638 RESID 202 (L): CB 40.987 40.987 41.416 -0.429 RESID 202 (L): H 8.385 8.385 8.464 -0.079 RESID 203 (K): N 119.240 119.240 118.575 0.665 RESID 203 (K): C 178.347 178.347 177.092 1.255 RESID 203 (K): CA 58.297 58.297 57.949 0.348 RESID 203 (K): CB 30.704 30.704 32.537 -1.833 RESID 203 (K): H 8.395 8.395 8.462 -0.067 RESID 204 (A): N 120.584 120.584 121.080 -0.496 RESID 204 (A): C 178.811 178.811 177.586 1.225 RESID 204 (A): CA 52.939 52.939 51.770 1.169 RESID 204 (A): CB 17.462 17.462 19.314 -1.851 RESID 204 (A): H 7.115 7.115 7.419 -0.304 RESID 205 (L): N 118.684 118.684 120.094 -1.410 RESID 205 (L): C 178.468 178.468 177.807 0.661 RESID 205 (L): CA 55.890 55.890 54.043 1.847 RESID 205 (L): CB 41.404 41.404 42.778 -1.374 RESID 205 (L): H 7.352 7.352 7.183 0.169 RESID 206 (G): N 104.984 104.984 107.470 -2.486 RESID 206 (G): C 171.732 171.732 175.013 -3.281 RESID 206 (G): CA 43.912 43.912 44.126 -0.214 RESID 206 (G): H 7.381 7.381 8.437 -1.056 RESID 207 (P): C 178.227 178.227 177.612 0.615 RESID 207 (P): CA 63.017 63.017 63.933 -0.916 RESID 207 (P): CB 30.945 30.945 32.104 -1.159 RESID 208 (G): N 110.320 110.320 107.001 3.319 RESID 208 (G): C 174.622 174.622 173.582 1.040 RESID 208 (G): CA 44.911 44.911 44.451 0.460 RESID 208 (G): H 8.686 8.686 8.290 0.396 RESID 209 (A): N 123.707 123.707 126.394 -2.687 RESID 209 (A): C 177.737 177.737 177.727 0.010 RESID 209 (A): CA 52.003 52.003 52.364 -0.361 RESID 209 (A): CB 18.744 18.744 19.377 -0.632 RESID 209 (A): H 7.150 7.150 7.800 -0.650 RESID 210 (T): N 113.619 113.619 115.497 -1.878 RESID 210 (T): C 175.876 175.876 176.349 -0.473 RESID 210 (T): CA 60.024 60.024 61.037 -1.013 RESID 210 (T): CB 70.901 70.901 70.828 0.073 RESID 210 (T): H 8.527 8.527 8.145 0.382 RESID 211 (L): N 122.955 122.955 121.649 1.306 RESID 211 (L): C 179.156 179.156 178.666 0.490 RESID 211 (L): CA 57.708 57.708 58.276 -0.569 RESID 211 (L): CB 40.105 40.105 41.248 -1.143 RESID 211 (L): H 8.744 8.744 8.489 0.255 RESID 212 (E): N 117.895 117.895 120.105 -2.210 RESID 212 (E): C 179.562 179.562 178.696 0.866 RESID 212 (E): CA 59.890 59.890 59.775 0.115 RESID 212 (E): CB 28.175 28.175 29.150 -0.975 RESID 212 (E): H 8.475 8.475 8.703 -0.228 RESID 213 (E): N 120.952 120.952 120.021 0.931 RESID 213 (E): C 180.145 180.145 178.834 1.311 RESID 213 (E): CA 58.972 58.972 59.250 -0.278 RESID 213 (E): CB 28.702 28.702 29.495 -0.793 RESID 213 (E): H 7.697 7.697 7.547 0.150 RESID 214 (M): N 120.336 120.336 118.983 1.353 RESID 214 (M): C 177.479 177.479 178.464 -0.985 RESID 214 (M): CA 59.799 59.799 59.679 0.120 RESID 214 (M): CB 32.189 32.189 32.638 -0.449 RESID 214 (M): H 8.425 8.425 8.412 0.013 RESID 215 (M): N 117.288 117.288 119.597 -2.309 RESID 215 (M): C 179.727 179.727 178.204 1.523 RESID 215 (M): CA 58.940 58.940 58.419 0.521 RESID 215 (M): CB 31.779 31.779 32.085 -0.306 RESID 215 (M): H 8.724 8.724 8.386 0.338 RESID 216 (T): N 117.071 117.071 115.087 1.984 RESID 216 (T): C 176.723 176.723 176.931 -0.208 RESID 216 (T): CA 66.075 66.075 66.252 -0.177 RESID 216 (T): CB 68.086 68.086 68.743 -0.658 RESID 216 (T): H 8.249 8.249 7.977 0.272 RESID 217 (A): N 123.326 123.326 124.501 -1.175 RESID 217 (A): C 179.598 179.598 178.430 1.168 RESID 217 (A): CA 54.428 54.428 54.355 0.073 RESID 217 (A): CB 18.026 18.026 18.551 -0.525 RESID 217 (A): H 7.888 7.888 8.061 -0.173 RESID 218 (C): N 111.345 111.345 115.944 -4.599 RESID 218 (C): C 175.569 175.569 173.842 1.727 RESID 218 (C): CA 59.945 59.945 58.286 1.659 RESID 218 (C): CB 27.627 27.627 28.453 -0.826 RESID 218 (C): H 7.323 7.323 7.676 -0.353 RESID 219 (Q): N 122.489 122.489 121.486 1.003 RESID 219 (Q): C 176.515 176.515 176.445 0.070 RESID 219 (Q): CA 57.867 57.867 56.806 1.061 RESID 219 (Q): CB 27.685 27.685 28.098 -0.413 RESID 219 (Q): H 7.449 7.449 7.380 0.069 RESID 220 (G): N 109.961 109.961 112.701 -2.740 RESID 220 (G): C 174.537 174.537 174.029 0.508 RESID 220 (G): CA 44.908 44.908 45.286 -0.378 RESID 220 (G): H 8.537 8.537 8.606 -0.069 N HA C CA CB H RESID 3 (V): -0.729 ----- -0.409 -1.397 -2.004 -0.106 RESID 4 (Q): 0.466 ----- 0.719 0.128 -0.635 -0.196 RESID 5 (N): 1.820 ----- -0.057 -2.713 -0.895 -0.092 RESID 6 (L): -3.942 ----- 1.013 -0.355 -1.019 -0.545 RESID 7 (Q): -0.575 ----- 0.018 0.093 -0.656 -0.417 RESID 8 (G): 2.063 ----- 0.564 0.041 ----- 0.333 RESID 9 (Q): 0.922 ----- -0.226 -1.353 -0.854 -0.161 RESID 10 (M): -3.065 ----- 0.232 -1.614 -1.359 -0.118 RESID 11 (V): -1.057 ----- 0.449 0.726 -1.983 0.283 RESID 12 (H): -1.611 ----- ----- 0.403 1.032 -0.059 RESID 13 (Q): -0.643 ----- -0.660 -0.708 0.674 -0.064 RESID 14 (A): -0.455 ----- 0.253 -0.525 -1.598 -0.155 RESID 15 (I): -0.571 ----- -2.133 0.511 0.253 -0.300 RESID 16 (S): 0.231 ----- 0.105 -1.560 -0.594 -0.048 RESID 17 (P): ----- ----- 0.480 -0.408 -0.733 ----- RESID 18 (R): -0.799 ----- 0.743 -0.993 -0.968 -0.730 RESID 19 (T): 1.358 ----- -0.673 -0.651 -0.866 0.280 RESID 20 (L): -1.451 ----- 0.193 -0.493 -1.450 -0.528 RESID 21 (N): -1.377 ----- -0.115 -0.263 -0.487 0.172 RESID 22 (A): -0.945 ----- ----- -0.700 -0.729 -0.267 RESID 23 (W): ----- ----- -2.178 -1.892 ----- ----- RESID 24 (V): -1.147 ----- 0.840 0.334 -1.124 0.012 RESID 25 (K): -2.431 ----- 0.218 0.052 -0.973 0.129 RESID 26 (V): ----- ----- -0.476 -1.245 ----- ----- RESID 27 (V): 1.355 ----- 1.240 -0.925 ----- -0.088 RESID 28 (E): 1.057 ----- -0.797 -0.587 -0.583 0.604 RESID 29 (E): -1.393 ----- -0.172 0.301 -0.327 -0.048 RESID 30 (K): -3.684 ----- 0.949 0.962 1.348 0.006 RESID 31 (A): -0.162 ----- -2.922 -1.897 -1.966 0.344 RESID 32 (F): -2.319 ----- -0.018 1.375 -2.033 -0.728 RESID 33 (S): -3.251 ----- -1.320 0.808 -1.315 -0.458 RESID 34 (P): ----- ----- 0.554 0.538 -0.842 ----- RESID 35 (E): -1.555 ----- -1.329 -0.343 0.002 0.683 RESID 36 (V): -2.685 ----- -0.913 -1.447 -0.875 0.224 RESID 37 (I): -0.865 ----- 0.403 0.182 -1.472 -0.086 RESID 38 (P): ----- ----- 1.297 -1.072 -1.734 ----- RESID 39 (M): -0.553 ----- -1.204 0.222 -0.639 -0.560 RESID 40 (F): -0.246 ----- 1.134 -0.016 -1.180 -0.272 RESID 41 (S): -0.111 ----- -0.481 0.569 ----- 0.246 RESID 42 (A): -1.396 ----- 0.033 -0.489 -1.262 0.197 RESID 43 (L): ----- ----- -1.558 -1.160 ----- ----- RESID 44 (S): -2.544 ----- 1.424 -0.216 0.522 -0.430 RESID 45 (E): 2.953 ----- 0.430 0.127 -1.321 -0.150 RESID 46 (G): 3.647 ----- 0.602 0.186 ----- 0.660 RESID 47 (A): -4.505 ----- 1.248 0.652 -0.149 -0.059 RESID 48 (T): -6.551 ----- -0.125 -0.735 0.406 0.670 RESID 49 (P): ----- ----- -1.509 0.430 -1.938 ----- RESID 50 (Q): -1.006 ----- 1.126 0.629 0.102 -0.084 RESID 51 (D): 0.119 ----- -0.857 -0.119 0.121 0.199 RESID 52 (L): 1.323 ----- 0.176 -0.498 -2.434 -0.318 RESID 53 (N): 0.849 ----- 0.669 0.180 -0.617 0.147 RESID 54 (T): 1.802 ----- 0.298 -0.072 -1.026 0.371 RESID 55 (M): 0.844 ----- 0.839 2.707 0.587 -0.095 RESID 56 (L): 0.793 ----- -0.612 -0.006 -1.063 0.480 RESID 57 (N): -1.774 ----- -1.013 -1.654 -1.005 -0.227 RESID 58 (T): -4.163 ----- -0.568 -1.780 -0.354 -0.293 RESID 59 (V): 3.998 ----- -0.124 2.831 -0.241 -0.241 RESID 60 (G): 2.193 ----- -0.742 -2.266 ----- 0.737 RESID 61 (G): 1.091 ----- -1.368 -0.939 ----- -0.036 RESID 62 (H): -2.826 ----- ----- -0.323 0.569 0.654 RESID 63 (Q): -4.144 ----- 1.099 0.437 -1.348 0.393 RESID 64 (A): 0.049 ----- 1.746 -0.012 -1.189 0.202 RESID 65 (A): 1.413 ----- 0.215 -0.375 -0.878 0.094 RESID 66 (M): -3.147 ----- 1.309 -1.889 -2.194 -0.131 RESID 67 (Q): 1.303 ----- 0.040 -0.697 -1.720 0.018 RESID 68 (M): 0.988 ----- 0.753 -0.995 -0.992 -0.137 RESID 69 (L): 3.386 ----- -0.338 0.540 -0.528 -0.098 RESID 70 (K): -0.864 ----- 0.178 -0.981 -1.520 -0.074 RESID 71 (E): 1.030 ----- -0.070 -0.211 -1.180 0.213 RESID 72 (T): 1.286 ----- -0.436 -0.257 -0.468 0.091 RESID 73 (I): 0.374 ----- -0.696 -0.159 -0.778 -0.413 RESID 74 (N): -1.712 ----- 1.453 -1.231 -1.140 -0.476 RESID 75 (E): 1.023 ----- 0.729 -0.133 -0.978 0.016 RESID 76 (E): 1.991 ----- 0.904 -0.720 -2.280 -0.055 RESID 77 (A): 3.014 ----- -0.685 -0.450 -1.329 0.314 RESID 78 (A): -0.891 ----- 1.657 -0.707 -1.463 -0.274 RESID 79 (E): 1.592 ----- 0.353 -0.407 -1.314 0.041 RESID 80 (W): 0.138 ----- 1.471 0.760 -0.744 -0.205 RESID 81 (D): 0.972 ----- 0.369 -0.090 -1.869 -0.002 RESID 82 (R): 2.127 ----- -0.007 0.592 -0.374 0.372 RESID 83 (L): 1.928 ----- -0.328 -1.439 -0.726 -0.203 RESID 84 (H): 1.643 ----- ----- -0.360 -2.212 -0.212 RESID 85 (P): ----- ----- 0.830 0.348 -1.362 ----- RESID 86 (V): -0.676 ----- 1.401 -1.036 -0.409 -0.085 RESID 87 (H): -1.129 ----- ----- -0.009 -1.473 0.233 RESID 88 (A): -0.084 ----- -0.166 -0.881 -0.718 -0.214 RESID 89 (G): 0.391 ----- -1.588 -0.249 ----- -0.263 RESID 90 (P): ----- ----- 0.686 -0.332 -1.362 ----- RESID 91 (I): 5.320 ----- -0.060 -0.321 -1.242 0.281 RESID 92 (A): 1.091 ----- -2.065 -0.861 -1.275 -0.682 RESID 93 (P): ----- ----- 0.937 -1.061 -1.230 ----- RESID 94 (G): 8.324 ----- 0.328 -0.095 ----- 0.137 RESID 95 (Q): 0.852 ----- 0.316 -0.677 -2.957 -0.156 RESID 96 (M): 0.602 ----- 0.730 -0.454 -1.518 -0.075 RESID 97 (R): -2.476 ----- -1.001 -1.499 -2.123 0.074 RESID 98 (E): -1.373 ----- -0.554 -0.905 -0.895 -0.114 RESID 99 (P): ----- ----- 0.817 0.203 ----- ----- RESID 100 (R): 1.367 ----- 0.012 -1.815 -2.087 1.283 RESID 101 (G): 8.326 ----- 0.113 0.443 ----- 2.333 RESID 102 (S): -0.878 ----- 0.863 -0.854 -1.141 0.735 RESID 103 (D): 0.014 ----- 1.789 -0.651 0.219 -0.089 RESID 104 (I): 7.088 ----- -3.808 1.258 -1.698 -0.061 RESID 105 (A): -5.826 ----- 0.271 -1.423 -1.681 -0.663 RESID 106 (G): -3.152 ----- -1.715 -1.169 ----- -0.440 RESID 107 (T): -2.143 ----- 1.417 -1.635 -0.686 0.290 RESID 108 (T): -7.998 ----- -0.181 -1.187 -0.747 -0.549 RESID 109 (S): -4.364 ----- 0.853 -3.274 1.014 -0.859 RESID 110 (T): -1.128 ----- 0.250 -1.451 0.789 0.632 RESID 111 (L): -0.432 ----- -0.216 -1.198 -1.364 0.278 RESID 112 (Q): -2.604 ----- 1.668 0.030 -0.996 -0.652 RESID 113 (E): 1.600 ----- -1.166 -0.659 -0.794 0.005 RESID 114 (Q): -1.133 ----- -0.429 0.174 -2.054 -0.140 RESID 115 (I): -1.602 ----- 1.407 0.125 -0.378 -0.089 RESID 116 (G): 3.043 ----- 0.412 -0.381 ----- -0.189 RESID 117 (W): -0.588 ----- -0.052 2.365 -2.276 0.352 RESID 118 (M): -0.999 ----- 0.187 0.428 0.834 0.177 RESID 119 (T): -2.872 ----- -1.453 -0.847 0.108 0.001 RESID 120 (H): 2.698 ----- ----- -0.500 -3.410 -0.531 RESID 121 (N): 1.023 ----- -1.226 -1.866 0.837 -1.071 RESID 123 (P): ----- ----- 1.251 0.933 -0.400 ----- RESID 124 (I): 0.744 ----- 1.527 1.508 -0.801 -0.427 RESID 125 (P): ----- ----- -0.200 0.386 -2.053 ----- RESID 126 (V): -2.733 ----- -0.633 -0.232 -0.840 0.934 RESID 127 (G): -1.817 ----- -0.922 -0.491 ----- -0.698 RESID 128 (E): -0.419 ----- 0.781 -1.161 -1.044 -0.079 RESID 129 (I): 1.429 ----- -1.147 -0.151 -0.529 0.055 RESID 130 (Y): -2.275 ----- 1.168 -4.025 -1.965 -0.459 RESID 131 (K): -2.548 ----- -1.210 0.238 -1.057 0.110 RESID 132 (R): -0.911 ----- 0.181 0.039 -1.411 -0.370 RESID 133 (W): 2.694 ----- -0.549 -0.993 0.171 0.257 RESID 134 (I): -0.662 ----- -0.057 -0.835 -0.586 0.449 RESID 135 (I): 1.535 ----- 0.361 0.341 -1.088 0.553 RESID 136 (L): 1.979 ----- 1.503 0.618 -0.431 -0.095 RESID 137 (G): 1.383 ----- -0.805 -0.112 ----- 0.077 RESID 138 (L): 0.743 ----- 0.263 -0.248 -0.511 1.062 RESID 139 (N): 0.109 ----- 0.122 -0.253 -0.010 0.220 RESID 140 (K): -0.367 ----- -0.260 0.159 -0.843 -0.101 RESID 141 (I): 0.275 ----- -0.116 -0.485 -0.806 -0.139 RESID 142 (V): 0.508 ----- 1.719 -0.463 -0.669 0.228 RESID 143 (R): -0.404 ----- -0.494 -0.555 -1.354 -0.340 RESID 144 (M): 1.618 ----- ----- -0.089 -0.926 0.012 RESID 150 (I): ----- ----- -1.699 -10.117 ----- ----- RESID 151 (L): 2.725 ----- 1.847 0.651 -1.722 0.143 RESID 152 (D): 0.404 ----- ----- 1.570 -3.838 -0.166 RESID 154 (R): ----- ----- 0.565 0.160 -1.492 ----- RESID 155 (Q): 1.913 ----- 2.075 -0.497 -3.029 -0.027 RESID 156 (G): 4.314 ----- -1.544 1.597 ----- 1.286 RESID 157 (P): ----- ----- -0.161 0.574 ----- ----- RESID 158 (K): -0.082 ----- -0.068 -1.528 -1.498 0.490 RESID 159 (E): 3.980 ----- -0.290 -0.500 0.705 -0.602 RESID 160 (P): ----- ----- 0.484 -0.177 -0.565 ----- RESID 161 (F): 3.373 ----- -0.114 0.177 -1.321 0.204 RESID 162 (R): -1.418 ----- 0.138 0.213 0.002 0.471 RESID 163 (D): -1.501 ----- 0.142 -0.267 -1.278 -0.847 RESID 164 (Y): 2.419 ----- -0.892 -2.284 -0.728 -0.162 RESID 165 (V): 1.346 ----- -0.060 -0.702 -0.541 0.227 RESID 166 (D): -1.025 ----- -0.052 -0.074 0.283 -0.326 RESID 167 (R): -0.572 ----- 0.424 0.334 -0.961 -0.148 RESID 168 (F): 3.319 ----- ----- 0.070 ----- 0.417 RESID 193 (N): ----- ----- 1.125 -1.005 -2.762 ----- RESID 194 (A): 2.476 ----- -0.385 -0.669 -1.757 -0.281 RESID 195 (N): 1.768 ----- -2.350 -0.860 -2.506 0.776 RESID 196 (P): ----- ----- 0.847 0.059 -0.574 ----- RESID 197 (D): -1.422 ----- 0.576 0.292 -0.046 -0.987 RESID 198 (C): -2.880 ----- 0.355 1.613 -0.965 -0.732 RESID 199 (K): 0.820 ----- -0.218 0.800 -0.937 0.907 RESID 200 (T): -1.971 ----- 0.042 0.131 -0.430 -0.043 RESID 201 (I): 1.940 ----- 0.525 -0.238 -0.545 -0.391 RESID 202 (L): -1.111 ----- 1.726 -0.638 -0.429 -0.079 RESID 203 (K): 0.665 ----- 1.255 0.348 -1.833 -0.067 RESID 204 (A): -0.496 ----- 1.225 1.169 -1.851 -0.304 RESID 205 (L): -1.410 ----- 0.661 1.847 -1.374 0.169 RESID 206 (G): -2.486 ----- -3.281 -0.214 ----- -1.056 RESID 207 (P): ----- ----- 0.615 -0.916 -1.159 ----- RESID 208 (G): 3.319 ----- 1.040 0.460 ----- 0.396 RESID 209 (A): -2.687 ----- 0.010 -0.361 -0.632 -0.650 RESID 210 (T): -1.878 ----- -0.473 -1.013 0.073 0.382 RESID 211 (L): 1.306 ----- 0.490 -0.569 -1.143 0.255 RESID 212 (E): -2.210 ----- 0.866 0.115 -0.975 -0.228 RESID 213 (E): 0.931 ----- 1.311 -0.278 -0.793 0.150 RESID 214 (M): 1.353 ----- -0.985 0.120 -0.449 0.013 RESID 215 (M): -2.309 ----- 1.523 0.521 -0.306 0.338 RESID 216 (T): 1.984 ----- -0.208 -0.177 -0.658 0.272 RESID 217 (A): -1.175 ----- 1.168 0.073 -0.525 -0.173 RESID 218 (C): -4.599 ----- 1.727 1.659 -0.826 -0.353 RESID 219 (Q): 1.003 ----- 0.070 1.061 -0.413 0.069 RESID 220 (G): -2.740 ----- 0.508 -0.378 ----- -0.069 DATA CS_STAT_INFO N RMS: 2.421 ppm Count: 168 Average Difference: 0.047 +/- 2.428 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.020 ppm Count: 179 Average Difference: -0.094 +/- 1.019 ppm DATA CS_STAT_INFO CA RMS: 1.242 ppm Count: 188 Average Difference: 0.326 +/- 1.201 ppm DATA CS_STAT_INFO CB RMS: 1.290 ppm Count: 164 Average Difference: 0.957 +/- 0.868 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 168 Average Difference: -0.001 +/- 0.455 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 117.382 4.415 RESID 2 (I): C 175.076 175.076 174.967 0.109 RESID 2 (I): CA 60.065 60.065 59.584 0.481 RESID 2 (I): CB 36.922 36.922 40.934 -4.012 RESID 2 (I): H 8.833 8.833 7.924 0.909 RESID 3 (V): N 123.386 123.386 120.104 3.282 RESID 3 (V): C 173.600 173.600 173.761 -0.161 RESID 3 (V): CA 58.889 58.889 60.020 -1.131 RESID 3 (V): CB 34.329 34.329 35.737 -1.408 RESID 3 (V): H 8.866 8.866 8.926 -0.060 RESID 4 (Q): N 122.509 122.509 122.908 -0.399 RESID 4 (Q): C 176.878 176.878 175.598 1.280 RESID 4 (Q): CA 54.598 54.598 54.469 0.129 RESID 4 (Q): CB 29.830 29.830 30.479 -0.649 RESID 4 (Q): H 8.295 8.295 8.324 -0.029 RESID 5 (N): N 124.919 124.919 123.347 1.572 RESID 5 (N): C 177.265 177.265 177.597 -0.332 RESID 5 (N): CA 50.735 50.735 53.324 -2.589 RESID 5 (N): CB 38.044 38.044 39.580 -1.536 RESID 5 (N): H 8.826 8.826 8.873 -0.047 RESID 6 (L): N 119.054 119.054 122.389 -3.335 RESID 6 (L): C 178.117 178.117 177.809 0.308 RESID 6 (L): CA 57.091 57.091 57.337 -0.246 RESID 6 (L): CB 40.486 40.486 41.404 -0.918 RESID 6 (L): H 8.122 8.122 8.733 -0.611 RESID 7 (Q): N 116.418 116.418 116.502 -0.084 RESID 7 (Q): C 176.219 176.219 176.331 -0.112 RESID 7 (Q): CA 55.744 55.744 55.632 0.112 RESID 7 (Q): CB 27.704 27.704 28.661 -0.957 RESID 7 (Q): H 7.508 7.508 8.386 -0.878 RESID 8 (G): N 108.195 108.195 105.991 2.204 RESID 8 (G): C 174.173 174.173 173.974 0.199 RESID 8 (G): CA 44.989 44.989 45.159 -0.170 RESID 8 (G): H 8.030 8.030 7.594 0.436 RESID 9 (Q): N 120.479 120.479 119.149 1.330 RESID 9 (Q): C 175.131 175.131 175.559 -0.428 RESID 9 (Q): CA 53.889 53.889 55.047 -1.158 RESID 9 (Q): CB 28.735 28.735 29.204 -0.469 RESID 9 (Q): H 7.856 7.856 8.022 -0.166 RESID 10 (M): N 121.290 121.290 122.993 -1.703 RESID 10 (M): C 175.928 175.928 175.856 0.072 RESID 10 (M): CA 53.759 53.759 54.455 -0.696 RESID 10 (M): CB 30.347 30.347 31.022 -0.675 RESID 10 (M): H 8.403 8.403 8.588 -0.185 RESID 11 (V): N 120.364 120.364 124.469 -4.105 RESID 11 (V): C 174.208 174.208 174.019 0.189 RESID 11 (V): CA 59.235 59.235 58.912 0.323 RESID 11 (V): CB 34.606 34.606 36.429 -1.823 RESID 11 (V): H 9.036 9.036 9.010 0.026 RESID 12 (H): N 121.877 121.877 123.726 -1.849 RESID 12 (H): CA 56.827 56.827 55.774 1.053 RESID 12 (H): CB 31.713 31.713 30.575 1.139 RESID 12 (H): H 8.642 8.642 8.474 0.168 RESID 13 (Q): N 126.102 126.102 126.901 -0.799 RESID 13 (Q): C 173.703 173.703 174.025 -0.322 RESID 13 (Q): CA 53.626 53.626 54.216 -0.590 RESID 13 (Q): CB 31.524 31.524 30.975 0.549 RESID 13 (Q): H 7.905 7.905 7.845 0.060 RESID 14 (A): N 125.798 125.798 128.884 -3.086 RESID 14 (A): C 178.115 178.115 178.101 0.014 RESID 14 (A): CA 51.739 51.739 52.423 -0.684 RESID 14 (A): CB 18.009 18.009 19.624 -1.615 RESID 14 (A): H 8.248 8.248 8.478 -0.230 RESID 15 (I): N 121.853 121.853 123.208 -1.355 RESID 15 (I): C 174.670 174.670 176.337 -1.667 RESID 15 (I): CA 61.604 61.604 62.138 -0.534 RESID 15 (I): CB 37.613 37.613 38.180 -0.567 RESID 15 (I): H 8.207 8.207 8.470 -0.263 RESID 16 (S): N 123.681 123.681 123.455 0.226 RESID 16 (S): C 174.298 174.298 174.361 -0.063 RESID 16 (S): CA 55.823 55.823 57.398 -1.575 RESID 16 (S): CB 63.057 63.057 63.461 -0.404 RESID 16 (S): H 8.391 8.391 8.209 0.182 RESID 17 (P): C 178.827 178.827 177.735 1.092 RESID 17 (P): CA 65.038 65.038 65.439 -0.401 RESID 17 (P): CB 31.142 31.142 31.758 -0.616 RESID 18 (R): N 116.467 116.467 116.737 -0.270 RESID 18 (R): C 179.351 179.351 178.546 0.805 RESID 18 (R): CA 58.853 58.853 58.963 -0.110 RESID 18 (R): CB 28.926 28.926 28.988 -0.061 RESID 18 (R): H 7.914 7.914 8.857 -0.943 RESID 19 (T): N 119.838 119.838 115.400 4.438 RESID 19 (T): C 175.796 175.796 176.657 -0.861 RESID 19 (T): CA 65.919 65.919 65.572 0.347 RESID 19 (T): CB 67.762 67.762 68.667 -0.905 RESID 19 (T): H 7.620 7.620 7.269 0.351 RESID 20 (L): N 121.383 121.383 123.691 -2.308 RESID 20 (L): C 178.591 178.591 178.612 -0.021 RESID 20 (L): CA 57.802 57.802 58.238 -0.436 RESID 20 (L): CB 40.426 40.426 41.895 -1.469 RESID 20 (L): H 7.963 7.963 8.510 -0.547 RESID 21 (N): N 116.284 116.284 117.480 -1.196 RESID 21 (N): C 177.526 177.526 177.865 -0.339 RESID 21 (N): CA 55.679 55.679 55.968 -0.288 RESID 21 (N): CB 37.657 37.657 37.835 -0.178 RESID 21 (N): H 8.518 8.518 8.400 0.118 RESID 22 (A): N 122.464 122.464 123.689 -1.225 RESID 22 (A): CA 54.486 54.486 55.199 -0.713 RESID 22 (A): CB 17.409 17.409 18.196 -0.787 RESID 22 (A): H 7.686 7.686 8.019 -0.333 RESID 23 (W): C 175.906 175.906 178.037 -2.131 RESID 23 (W): CA 58.118 58.118 59.944 -1.827 RESID 24 (V): N 118.364 118.364 119.370 -1.006 RESID 24 (V): C 178.306 178.306 177.918 0.388 RESID 24 (V): CA 66.121 66.121 64.786 1.335 RESID 24 (V): CB 30.675 30.675 31.256 -0.581 RESID 24 (V): H 8.211 8.211 8.253 -0.042 RESID 25 (K): N 118.058 118.058 120.238 -2.180 RESID 25 (K): C 178.704 178.704 178.999 -0.295 RESID 25 (K): CA 58.386 58.386 58.776 -0.390 RESID 25 (K): CB 30.792 30.792 32.103 -1.312 RESID 25 (K): H 7.664 7.664 7.613 0.051 RESID 26 (V): C 177.469 177.469 178.018 -0.549 RESID 26 (V): CA 65.601 65.601 66.613 -1.012 RESID 27 (V): N 120.450 120.450 119.276 1.174 RESID 27 (V): C 179.017 179.017 177.842 1.175 RESID 27 (V): CA 65.332 65.332 66.081 -0.749 RESID 27 (V): H 7.267 7.267 7.456 -0.189 RESID 28 (E): N 120.013 120.013 118.771 1.242 RESID 28 (E): C 178.548 178.548 179.520 -0.972 RESID 28 (E): CA 58.829 58.829 59.368 -0.539 RESID 28 (E): CB 28.996 28.996 29.398 -0.402 RESID 28 (E): H 8.152 8.152 7.612 0.540 RESID 29 (E): N 116.341 116.341 118.381 -2.040 RESID 29 (E): C 178.425 178.425 178.543 -0.118 RESID 29 (E): CA 58.074 58.074 58.115 -0.041 RESID 29 (E): CB 29.963 29.963 30.366 -0.403 RESID 29 (E): H 8.016 8.016 8.075 -0.059 RESID 30 (K): N 115.917 115.917 119.577 -3.660 RESID 30 (K): C 176.723 176.723 175.701 1.022 RESID 30 (K): CA 54.979 54.979 54.142 0.837 RESID 30 (K): CB 31.428 31.428 30.012 1.416 RESID 30 (K): H 8.305 8.305 8.290 0.015 RESID 31 (A): N 123.568 123.568 123.307 0.261 RESID 31 (A): C 174.002 174.002 176.678 -2.676 RESID 31 (A): CA 52.659 52.659 54.510 -1.851 RESID 31 (A): CB 16.561 16.561 18.546 -1.985 RESID 31 (A): H 7.776 7.776 7.308 0.468 RESID 32 (F): N 113.734 113.734 117.655 -3.921 RESID 32 (F): C 174.655 174.655 174.537 0.118 RESID 32 (F): CA 57.609 57.609 55.946 1.663 RESID 32 (F): CB 36.684 36.684 38.092 -1.408 RESID 32 (F): H 7.165 7.165 8.182 -1.017 RESID 33 (S): N 114.771 114.771 118.973 -4.202 RESID 33 (S): C 173.330 173.330 174.212 -0.882 RESID 33 (S): CA 56.575 56.575 57.358 -0.783 RESID 33 (S): CB 62.710 62.710 63.366 -0.656 RESID 33 (S): H 7.103 7.103 7.578 -0.475 RESID 34 (P): C 178.587 178.587 178.482 0.105 RESID 34 (P): CA 65.758 65.758 65.457 0.301 RESID 34 (P): CB 30.853 30.853 31.891 -1.038 RESID 35 (E): N 116.146 116.146 117.720 -1.574 RESID 35 (E): C 177.344 177.344 178.507 -1.163 RESID 35 (E): CA 58.325 58.325 58.970 -0.645 RESID 35 (E): CB 28.896 28.896 29.240 -0.344 RESID 35 (E): H 8.524 8.524 8.800 -0.276 RESID 36 (V): N 117.234 117.234 119.336 -2.102 RESID 36 (V): C 176.812 176.812 177.995 -1.183 RESID 36 (V): CA 64.662 64.662 66.059 -1.397 RESID 36 (V): CB 30.815 30.815 31.852 -1.037 RESID 36 (V): H 8.182 8.182 7.917 0.265 RESID 37 (I): N 119.576 119.576 120.686 -1.110 RESID 37 (I): C 175.364 175.364 175.077 0.287 RESID 37 (I): CA 67.294 67.294 66.430 0.864 RESID 37 (I): CB 34.073 34.073 35.179 -1.106 RESID 37 (I): H 7.438 7.438 7.613 -0.175 RESID 38 (P): C 180.208 180.208 179.058 1.150 RESID 38 (P): CA 64.949 64.949 65.894 -0.945 RESID 38 (P): CB 29.647 29.647 31.544 -1.897 RESID 39 (M): N 116.366 116.366 116.608 -0.242 RESID 39 (M): C 177.328 177.328 178.375 -1.047 RESID 39 (M): CA 57.774 57.774 57.210 0.564 RESID 39 (M): CB 31.107 31.107 31.542 -0.435 RESID 39 (M): H 7.018 7.018 7.554 -0.536 RESID 40 (F): N 120.980 120.980 121.095 -0.115 RESID 40 (F): C 178.739 178.739 177.038 1.701 RESID 40 (F): CA 61.458 61.458 61.314 0.144 RESID 40 (F): CB 37.615 37.615 38.630 -1.015 RESID 40 (F): H 8.748 8.748 8.990 -0.242 RESID 41 (S): N 114.837 114.837 115.502 -0.665 RESID 41 (S): C 175.784 175.784 175.747 0.037 RESID 41 (S): CA 61.979 61.979 61.197 0.782 RESID 41 (S): H 8.327 8.327 8.080 0.247 RESID 42 (A): N 122.409 122.409 123.155 -0.746 RESID 42 (A): C 180.423 180.423 180.191 0.232 RESID 42 (A): CA 54.191 54.191 54.408 -0.217 RESID 42 (A): CB 17.418 17.418 18.938 -1.520 RESID 42 (A): H 7.703 7.703 7.515 0.188 RESID 43 (L): C 176.663 176.663 178.500 -1.837 RESID 43 (L): CA 55.701 55.701 57.038 -1.337 RESID 44 (S): N 109.630 109.630 112.726 -3.096 RESID 44 (S): C 174.789 174.789 173.340 1.449 RESID 44 (S): CA 57.060 57.060 58.030 -0.970 RESID 44 (S): CB 62.801 62.801 62.855 -0.054 RESID 44 (S): H 7.083 7.083 7.532 -0.449 RESID 45 (E): N 125.573 125.573 121.159 4.414 RESID 45 (E): C 178.209 178.209 177.106 1.103 RESID 45 (E): CA 57.828 57.828 57.484 0.344 RESID 45 (E): CB 28.286 28.286 29.558 -1.272 RESID 45 (E): H 7.005 7.005 7.022 -0.017 RESID 46 (G): N 115.883 115.883 111.150 4.733 RESID 46 (G): C 174.335 174.335 174.268 0.067 RESID 46 (G): CA 45.438 45.438 44.900 0.538 RESID 46 (G): H 9.218 9.218 8.420 0.798 RESID 47 (A): N 120.289 120.289 124.619 -4.330 RESID 47 (A): C 178.457 178.457 177.261 1.196 RESID 47 (A): CA 52.699 52.699 51.986 0.713 RESID 47 (A): CB 19.300 19.300 19.351 -0.051 RESID 47 (A): H 7.425 7.425 7.438 -0.013 RESID 48 (T): N 109.456 109.456 115.779 -6.323 RESID 48 (T): C 174.625 174.625 174.537 0.088 RESID 48 (T): CA 59.497 59.497 59.732 -0.235 RESID 48 (T): CB 68.913 68.913 68.801 0.112 RESID 48 (T): H 8.714 8.714 8.087 0.627 RESID 49 (P): C 176.943 176.943 178.581 -1.638 RESID 49 (P): CA 66.751 66.751 66.301 0.450 RESID 49 (P): CB 29.736 29.736 31.598 -1.862 RESID 50 (Q): N 116.430 116.430 117.252 -0.822 RESID 50 (Q): C 178.919 178.919 177.907 1.012 RESID 50 (Q): CA 59.693 59.693 58.963 0.730 RESID 50 (Q): CB 28.084 28.084 28.013 0.071 RESID 50 (Q): H 8.343 8.343 8.167 0.176 RESID 51 (D): N 120.777 120.777 120.570 0.207 RESID 51 (D): C 178.224 178.224 179.095 -0.871 RESID 51 (D): CA 57.243 57.243 57.356 -0.113 RESID 51 (D): CB 40.659 40.659 40.521 0.138 RESID 51 (D): H 7.911 7.911 7.730 0.181 RESID 52 (L): N 120.348 120.348 119.617 0.731 RESID 52 (L): C 178.982 178.982 179.111 -0.129 RESID 52 (L): CA 57.719 57.719 58.209 -0.490 RESID 52 (L): CB 39.370 39.370 41.786 -2.416 RESID 52 (L): H 8.047 8.047 8.342 -0.295 RESID 53 (N): N 118.184 118.184 116.789 1.395 RESID 53 (N): C 178.149 178.149 177.589 0.560 RESID 53 (N): CA 56.040 56.040 56.069 -0.028 RESID 53 (N): CB 36.716 36.716 38.469 -1.753 RESID 53 (N): H 8.598 8.598 8.375 0.223 RESID 54 (T): N 120.221 120.221 117.876 2.345 RESID 54 (T): C 177.093 177.093 176.869 0.224 RESID 54 (T): CA 66.747 66.747 66.878 -0.131 RESID 54 (T): CB 67.605 67.605 68.636 -1.031 RESID 54 (T): H 8.376 8.376 8.042 0.334 RESID 55 (M): N 120.351 120.351 119.707 0.644 RESID 55 (M): C 179.471 179.471 179.124 0.347 RESID 55 (M): CA 59.922 59.922 57.993 1.929 RESID 55 (M): CB 32.091 32.091 31.936 0.155 RESID 55 (M): H 7.899 7.899 7.994 -0.095 RESID 56 (L): N 121.056 121.056 119.602 1.454 RESID 56 (L): C 178.977 178.977 179.527 -0.550 RESID 56 (L): CA 57.792 57.792 57.371 0.421 RESID 56 (L): CB 40.223 40.223 41.479 -1.256 RESID 56 (L): H 8.531 8.531 8.027 0.504 RESID 57 (N): N 116.462 116.462 117.775 -1.313 RESID 57 (N): C 177.102 177.102 177.933 -0.831 RESID 57 (N): CA 54.773 54.773 55.947 -1.174 RESID 57 (N): CB 37.592 37.592 38.311 -0.719 RESID 57 (N): H 8.376 8.376 8.596 -0.220 RESID 58 (T): N 111.759 111.759 115.632 -3.873 RESID 58 (T): C 174.958 174.958 175.688 -0.730 RESID 58 (T): CA 63.640 63.640 65.807 -2.167 RESID 58 (T): CB 69.069 69.069 69.346 -0.277 RESID 58 (T): H 7.485 7.485 7.762 -0.277 RESID 59 (V): N 120.111 120.111 115.352 4.759 RESID 59 (V): C 175.994 175.994 176.661 -0.667 RESID 59 (V): CA 62.564 62.564 60.100 2.464 RESID 59 (V): CB 30.523 30.523 30.901 -0.378 RESID 59 (V): H 7.304 7.304 7.484 -0.180 RESID 60 (G): N 113.268 113.268 111.057 2.211 RESID 60 (G): C 174.472 174.472 175.217 -0.745 RESID 60 (G): CA 44.892 44.892 47.131 -2.239 RESID 60 (G): H 8.192 8.192 7.429 0.763 RESID 61 (G): N 108.982 108.982 108.416 0.566 RESID 61 (G): C 173.931 173.931 175.295 -1.364 RESID 61 (G): CA 44.891 44.891 45.787 -0.896 RESID 61 (G): H 8.208 8.208 8.263 -0.055 RESID 62 (H): N 119.366 119.366 122.454 -3.088 RESID 62 (H): CA 55.375 55.375 55.102 0.273 RESID 62 (H): CB 28.338 28.338 28.398 -0.060 RESID 62 (H): H 8.250 8.250 7.602 0.648 RESID 63 (Q): N 120.109 120.109 124.774 -4.665 RESID 63 (Q): C 178.616 178.616 177.524 1.092 RESID 63 (Q): CA 60.120 60.120 59.582 0.538 RESID 63 (Q): CB 27.520 27.520 28.969 -1.449 RESID 63 (Q): H 8.314 8.314 8.036 0.278 RESID 64 (A): N 122.074 122.074 121.843 0.231 RESID 64 (A): C 180.645 180.645 179.249 1.396 RESID 64 (A): CA 54.781 54.781 54.886 -0.106 RESID 64 (A): CB 16.830 16.830 18.040 -1.210 RESID 64 (A): H 8.641 8.641 8.461 0.180 RESID 65 (A): N 122.037 122.037 121.665 0.372 RESID 65 (A): C 179.165 179.165 179.255 -0.090 RESID 65 (A): CA 54.300 54.300 54.994 -0.694 RESID 65 (A): CB 17.403 17.403 18.564 -1.161 RESID 65 (A): H 7.947 7.947 8.240 -0.293 RESID 66 (M): N 115.905 115.905 119.033 -3.128 RESID 66 (M): C 179.427 179.427 178.155 1.272 RESID 66 (M): CA 56.210 56.210 58.111 -1.901 RESID 66 (M): CB 29.680 29.680 31.931 -2.252 RESID 66 (M): H 8.328 8.328 8.491 -0.163 RESID 67 (Q): N 120.620 120.620 119.255 1.365 RESID 67 (Q): C 178.381 178.381 178.265 0.116 RESID 67 (Q): CA 58.494 58.494 59.144 -0.650 RESID 67 (Q): CB 26.902 26.902 28.583 -1.681 RESID 67 (Q): H 8.177 8.177 8.141 0.036 RESID 68 (M): N 119.708 119.708 120.083 -0.375 RESID 68 (M): C 179.669 179.669 178.401 1.268 RESID 68 (M): CA 58.422 58.422 57.505 0.917 RESID 68 (M): CB 31.717 31.717 32.210 -0.493 RESID 68 (M): H 7.565 7.565 7.713 -0.148 RESID 69 (L): N 123.233 123.233 121.133 2.100 RESID 69 (L): C 178.454 178.454 178.474 -0.020 RESID 69 (L): CA 58.509 58.509 58.817 -0.308 RESID 69 (L): CB 40.712 40.712 41.623 -0.911 RESID 69 (L): H 8.292 8.292 8.445 -0.153 RESID 70 (K): N 119.545 119.545 119.134 0.411 RESID 70 (K): C 178.891 178.891 179.313 -0.422 RESID 70 (K): CA 59.369 59.369 59.738 -0.369 RESID 70 (K): CB 30.800 30.800 31.827 -1.027 RESID 70 (K): H 8.309 8.309 8.363 -0.054 RESID 71 (E): N 119.052 119.052 118.059 0.993 RESID 71 (E): C 179.463 179.463 179.223 0.240 RESID 71 (E): CA 59.085 59.085 59.661 -0.576 RESID 71 (E): CB 28.395 28.395 29.483 -1.088 RESID 71 (E): H 8.167 8.167 8.000 0.167 RESID 72 (T): N 117.959 117.959 116.727 1.232 RESID 72 (T): C 175.916 175.916 176.347 -0.431 RESID 72 (T): CA 66.929 66.929 67.152 -0.223 RESID 72 (T): CB 68.245 68.245 68.708 -0.463 RESID 72 (T): H 7.798 7.798 7.715 0.083 RESID 73 (I): N 122.304 122.304 122.051 0.253 RESID 73 (I): C 176.862 176.862 177.619 -0.757 RESID 73 (I): CA 65.578 65.578 65.759 -0.181 RESID 73 (I): CB 37.005 37.005 37.868 -0.863 RESID 73 (I): H 8.264 8.264 8.628 -0.364 RESID 74 (N): N 116.969 116.969 118.111 -1.142 RESID 74 (N): C 178.642 178.642 177.410 1.232 RESID 74 (N): CA 55.608 55.608 56.494 -0.886 RESID 74 (N): CB 36.993 36.993 38.356 -1.363 RESID 74 (N): H 8.168 8.168 8.595 -0.427 RESID 75 (E): N 122.119 122.119 119.648 2.471 RESID 75 (E): C 179.549 179.549 179.031 0.518 RESID 75 (E): CA 58.922 58.922 59.323 -0.401 RESID 75 (E): CB 28.408 28.408 29.258 -0.850 RESID 75 (E): H 7.917 7.917 7.921 -0.004 RESID 76 (E): N 120.864 120.864 118.943 1.921 RESID 76 (E): C 179.419 179.419 178.481 0.938 RESID 76 (E): CA 57.666 57.666 58.297 -0.631 RESID 76 (E): CB 26.090 26.090 28.334 -2.244 RESID 76 (E): H 8.093 8.093 8.171 -0.078 RESID 77 (A): N 124.313 124.313 121.301 3.012 RESID 77 (A): C 178.886 178.886 179.577 -0.691 RESID 77 (A): CA 54.409 54.409 54.859 -0.450 RESID 77 (A): CB 16.646 16.646 17.979 -1.333 RESID 77 (A): H 8.252 8.252 7.939 0.313 RESID 78 (A): N 119.677 119.677 120.316 -0.639 RESID 78 (A): C 181.363 181.363 179.339 2.024 RESID 78 (A): CA 54.216 54.216 54.992 -0.776 RESID 78 (A): CB 16.780 16.780 18.262 -1.482 RESID 78 (A): H 7.448 7.448 7.676 -0.228 RESID 79 (E): N 121.439 121.439 119.809 1.630 RESID 79 (E): C 178.435 178.435 178.102 0.333 RESID 79 (E): CA 58.108 58.108 58.565 -0.457 RESID 79 (E): CB 28.086 28.086 29.435 -1.349 RESID 79 (E): H 7.703 7.703 7.657 0.046 RESID 80 (W): N 121.542 121.542 121.399 0.143 RESID 80 (W): C 179.638 179.638 178.157 1.481 RESID 80 (W): CA 61.332 61.332 60.347 0.985 RESID 80 (W): CB 28.839 28.839 29.660 -0.821 RESID 80 (W): H 8.403 8.403 8.647 -0.244 RESID 81 (D): N 120.032 120.032 119.312 0.720 RESID 81 (D): C 178.560 178.560 178.353 0.207 RESID 81 (D): CA 57.136 57.136 56.978 0.158 RESID 81 (D): CB 38.998 38.998 40.445 -1.447 RESID 81 (D): H 8.160 8.160 8.151 0.009 RESID 82 (R): N 121.010 121.010 118.903 2.107 RESID 82 (R): C 178.218 178.218 178.448 -0.230 RESID 82 (R): CA 58.773 58.773 57.962 0.811 RESID 82 (R): CB 29.634 29.634 30.009 -0.375 RESID 82 (R): H 7.773 7.773 7.382 0.391 RESID 83 (L): N 117.073 117.073 118.061 -0.988 RESID 83 (L): C 176.303 176.303 176.189 0.114 RESID 83 (L): CA 54.728 54.728 55.780 -1.052 RESID 83 (L): CB 41.595 41.595 42.570 -0.975 RESID 83 (L): H 7.524 7.524 7.820 -0.296 RESID 84 (H): N 117.332 117.332 116.282 1.050 RESID 84 (H): CA 52.667 52.667 52.818 -0.151 RESID 84 (H): CB 26.492 26.492 28.709 -2.217 RESID 84 (H): H 7.605 7.605 7.908 -0.303 RESID 85 (P): C 177.121 177.121 176.822 0.299 RESID 85 (P): CA 62.693 62.693 62.303 0.390 RESID 85 (P): CB 30.970 30.970 32.308 -1.338 RESID 86 (V): N 121.026 121.026 119.105 1.921 RESID 86 (V): C 176.285 176.285 175.508 0.777 RESID 86 (V): CA 61.702 61.702 62.521 -0.819 RESID 86 (V): CB 31.980 31.980 32.313 -0.333 RESID 86 (V): H 8.128 8.128 8.151 -0.023 RESID 87 (H): N 125.331 125.331 126.596 -1.265 RESID 87 (H): CA 55.413 55.413 55.332 0.081 RESID 87 (H): CB 29.192 29.192 30.466 -1.274 RESID 87 (H): H 8.764 8.764 8.634 0.130 RESID 88 (A): N 127.669 127.669 128.751 -1.082 RESID 88 (A): C 177.486 177.486 177.871 -0.385 RESID 88 (A): CA 51.838 51.838 52.684 -0.846 RESID 88 (A): CB 18.382 18.382 19.526 -1.144 RESID 88 (A): H 8.390 8.390 8.402 -0.012 RESID 89 (G): N 109.329 109.329 108.575 0.754 RESID 89 (G): C 171.236 171.236 173.014 -1.778 RESID 89 (G): CA 43.948 43.948 44.281 -0.333 RESID 89 (G): H 7.941 7.941 8.137 -0.196 RESID 90 (P): C 176.958 176.958 175.981 0.977 RESID 90 (P): CA 62.511 62.511 62.415 0.096 RESID 90 (P): CB 31.228 31.228 32.305 -1.077 RESID 91 (I): N 122.182 122.182 122.101 0.081 RESID 91 (I): C 175.783 175.783 176.105 -0.322 RESID 91 (I): CA 59.715 59.715 59.734 -0.019 RESID 91 (I): CB 37.690 37.690 37.873 -0.183 RESID 91 (I): H 8.241 8.241 8.195 0.046 RESID 92 (A): N 130.752 130.752 130.570 0.182 RESID 92 (A): C 175.049 175.049 176.935 -1.886 RESID 92 (A): CA 50.053 50.053 50.915 -0.862 RESID 92 (A): CB 17.025 17.025 18.505 -1.480 RESID 92 (A): H 8.263 8.263 8.356 -0.093 RESID 93 (P): C 178.175 178.175 177.163 1.012 RESID 93 (P): CA 63.531 63.531 64.460 -0.929 RESID 93 (P): CB 30.598 30.598 31.842 -1.244 RESID 94 (G): N 112.274 112.274 103.810 8.464 RESID 94 (G): C 174.269 174.269 173.754 0.515 RESID 94 (G): CA 44.950 44.950 44.907 0.043 RESID 94 (G): H 8.613 8.613 8.122 0.491 RESID 95 (Q): N 120.049 120.049 118.750 1.299 RESID 95 (Q): C 175.195 175.195 175.178 0.017 RESID 95 (Q): CA 54.181 54.181 53.911 0.270 RESID 95 (Q): CB 28.964 28.964 31.471 -2.506 RESID 95 (Q): H 7.788 7.788 7.900 -0.112 RESID 96 (M): N 121.542 121.542 117.919 3.623 RESID 96 (M): C 176.075 176.075 175.520 0.555 RESID 96 (M): CA 54.302 54.302 53.700 0.602 RESID 96 (M): CB 33.487 33.487 33.465 0.022 RESID 96 (M): H 8.414 8.414 8.257 0.157 RESID 97 (R): N 123.895 123.895 124.140 -0.245 RESID 97 (R): C 174.886 174.886 176.074 -1.188 RESID 97 (R): CA 54.851 54.851 56.301 -1.450 RESID 97 (R): CB 29.102 29.102 31.368 -2.266 RESID 97 (R): H 8.668 8.668 8.541 0.127 RESID 98 (E): N 123.454 123.454 125.971 -2.517 RESID 98 (E): C 174.698 174.698 175.172 -0.474 RESID 98 (E): CA 53.934 53.934 54.519 -0.585 RESID 98 (E): CB 28.870 28.870 29.093 -0.223 RESID 98 (E): H 8.640 8.640 8.826 -0.186 RESID 99 (P): C 177.310 177.310 176.925 0.385 RESID 99 (P): CA 62.255 62.255 61.915 0.340 RESID 100 (R): N 122.249 122.249 121.573 0.676 RESID 100 (R): C 178.541 178.541 178.451 0.090 RESID 100 (R): CA 52.791 52.791 54.573 -1.782 RESID 100 (R): CB 29.651 29.651 31.954 -2.303 RESID 100 (R): H 9.705 9.705 8.567 1.138 RESID 101 (G): N 117.171 117.171 108.839 8.332 RESID 101 (G): C 176.082 176.082 176.005 0.077 RESID 101 (G): CA 47.978 47.978 47.622 0.356 RESID 101 (G): H 11.576 11.576 9.248 2.328 RESID 102 (S): N 115.107 115.107 115.425 -0.318 RESID 102 (S): C 176.928 176.928 175.892 1.036 RESID 102 (S): CA 60.505 60.505 60.753 -0.248 RESID 102 (S): CB 61.273 61.273 62.515 -1.242 RESID 102 (S): H 9.200 9.200 8.449 0.751 RESID 103 (D): N 123.327 123.327 123.108 0.219 RESID 103 (D): C 179.792 179.792 178.176 1.616 RESID 103 (D): CA 56.436 56.436 57.216 -0.780 RESID 103 (D): CB 40.660 40.660 40.441 0.219 RESID 103 (D): H 7.313 7.313 7.369 -0.056 RESID 104 (I): N 126.089 126.089 119.033 7.056 RESID 104 (I): C 172.708 172.708 176.524 -3.816 RESID 104 (I): CA 65.268 65.268 64.023 1.244 RESID 104 (I): CB 35.733 35.733 37.450 -1.717 RESID 104 (I): H 7.376 7.376 7.462 -0.086 RESID 105 (A): N 112.574 112.574 118.252 -5.678 RESID 105 (A): C 177.245 177.245 177.580 -0.335 RESID 105 (A): CA 50.158 50.158 51.641 -1.483 RESID 105 (A): CB 17.583 17.583 19.134 -1.551 RESID 105 (A): H 6.905 6.905 7.556 -0.651 RESID 106 (G): N 102.545 102.545 106.596 -4.051 RESID 106 (G): C 173.806 173.806 175.598 -1.792 RESID 106 (G): CA 44.935 44.935 45.996 -1.061 RESID 106 (G): H 6.901 6.901 7.393 -0.492 RESID 107 (T): N 113.545 113.545 113.676 -0.131 RESID 107 (T): C 176.994 176.994 175.861 1.133 RESID 107 (T): CA 63.491 63.491 64.334 -0.843 RESID 107 (T): CB 68.163 68.163 68.969 -0.806 RESID 107 (T): H 8.167 8.167 7.797 0.370 RESID 108 (T): N 106.587 106.587 111.526 -4.939 RESID 108 (T): C 173.286 173.286 174.130 -0.844 RESID 108 (T): CA 60.644 60.644 61.346 -0.702 RESID 108 (T): CB 68.841 68.841 69.564 -0.722 RESID 108 (T): H 7.078 7.078 7.567 -0.489 RESID 109 (S): N 112.545 112.545 116.156 -3.611 RESID 109 (S): C 174.072 174.072 173.377 0.695 RESID 109 (S): CA 53.759 53.759 57.272 -3.513 RESID 109 (S): CB 65.925 65.925 65.126 0.799 RESID 109 (S): H 7.063 7.063 7.898 -0.835 RESID 110 (T): N 113.000 113.000 114.133 -1.133 RESID 110 (T): C 175.876 175.876 175.847 0.029 RESID 110 (T): CA 59.109 59.109 60.395 -1.286 RESID 110 (T): CB 70.769 70.769 70.276 0.493 RESID 110 (T): H 8.787 8.787 8.184 0.603 RESID 111 (L): N 122.955 122.955 122.992 -0.037 RESID 111 (L): C 178.190 178.190 179.054 -0.864 RESID 111 (L): CA 57.509 57.509 58.303 -0.794 RESID 111 (L): CB 39.984 39.984 40.981 -0.997 RESID 111 (L): H 8.744 8.744 8.665 0.079 RESID 112 (Q): N 116.038 116.038 117.528 -1.490 RESID 112 (Q): C 179.694 179.694 178.423 1.271 RESID 112 (Q): CA 59.104 59.104 59.607 -0.503 RESID 112 (Q): CB 26.831 26.831 27.866 -1.035 RESID 112 (Q): H 8.087 8.087 8.762 -0.675 RESID 113 (E): N 121.141 121.141 119.223 1.918 RESID 113 (E): C 177.739 177.739 179.128 -1.389 RESID 113 (E): CA 58.363 58.363 58.948 -0.585 RESID 113 (E): CB 28.268 28.268 28.960 -0.692 RESID 113 (E): H 7.597 7.597 7.660 -0.063 RESID 114 (Q): N 118.191 118.191 119.609 -1.418 RESID 114 (Q): C 178.242 178.242 178.799 -0.557 RESID 114 (Q): CA 59.584 59.584 59.402 0.182 RESID 114 (Q): CB 26.944 26.944 28.951 -2.007 RESID 114 (Q): H 7.939 7.939 8.231 -0.292 RESID 115 (I): N 118.450 118.450 120.064 -1.614 RESID 115 (I): C 179.560 179.560 178.161 1.399 RESID 115 (I): CA 65.128 65.128 64.971 0.158 RESID 115 (I): CB 37.374 37.374 37.745 -0.371 RESID 115 (I): H 8.568 8.568 8.669 -0.101 RESID 116 (G): N 111.333 111.333 108.226 3.107 RESID 116 (G): C 176.068 176.068 175.578 0.490 RESID 116 (G): CA 46.753 46.753 46.814 -0.061 RESID 116 (G): H 8.096 8.096 8.119 -0.023 RESID 117 (W): N 121.898 121.898 121.031 0.867 RESID 117 (W): C 178.922 178.922 178.200 0.722 RESID 117 (W): CA 61.621 61.621 58.758 2.863 RESID 117 (W): CB 26.857 26.857 29.494 -2.637 RESID 117 (W): H 8.209 8.209 7.824 0.385 RESID 118 (M): N 116.542 116.542 117.875 -1.333 RESID 118 (M): C 177.388 177.388 177.356 0.032 RESID 118 (M): CA 59.236 59.236 57.781 1.456 RESID 118 (M): CB 33.926 33.926 32.545 1.381 RESID 118 (M): H 8.444 8.444 8.382 0.062 RESID 119 (T): N 105.059 105.059 108.460 -3.401 RESID 119 (T): C 173.698 173.698 174.509 -0.811 RESID 119 (T): CA 60.733 60.733 61.769 -1.036 RESID 119 (T): CB 69.513 69.513 69.442 0.071 RESID 119 (T): H 7.846 7.846 7.832 0.014 RESID 120 (H): N 123.771 123.771 123.800 -0.029 RESID 120 (H): CA 56.833 56.833 56.703 0.131 RESID 120 (H): CB 28.064 28.064 31.745 -3.681 RESID 120 (H): H 7.164 7.164 7.705 -0.541 RESID 121 (N): N 119.903 119.903 119.244 0.659 RESID 121 (N): C 172.676 172.676 173.117 -0.441 RESID 121 (N): CA 48.856 48.856 50.744 -1.888 RESID 121 (N): CB 39.097 39.097 38.434 0.663 RESID 121 (N): H 7.343 7.343 7.292 0.051 RESID 123 (P): C 177.534 177.534 176.085 1.449 RESID 123 (P): CA 63.741 63.741 63.242 0.499 RESID 123 (P): CB 31.775 31.775 32.261 -0.486 RESID 124 (I): N 122.849 122.849 121.966 0.883 RESID 124 (I): C 176.283 176.283 174.821 1.462 RESID 124 (I): CA 58.730 58.730 57.206 1.524 RESID 124 (I): CB 37.233 37.233 37.928 -0.695 RESID 124 (I): H 8.169 8.169 8.655 -0.486 RESID 125 (P): C 176.868 176.868 177.741 -0.873 RESID 125 (P): CA 62.385 62.385 62.022 0.363 RESID 125 (P): CB 27.782 27.782 29.786 -2.004 RESID 126 (V): N 116.294 116.294 118.509 -2.215 RESID 126 (V): C 176.590 176.590 177.193 -0.603 RESID 126 (V): CA 65.363 65.363 65.787 -0.424 RESID 126 (V): CB 29.835 29.835 30.484 -0.649 RESID 126 (V): H 8.970 8.970 8.132 0.838 RESID 127 (G): N 106.447 106.447 108.610 -2.163 RESID 127 (G): C 174.703 174.703 175.680 -0.977 RESID 127 (G): CA 46.749 46.749 47.278 -0.529 RESID 127 (G): H 7.652 7.652 8.612 -0.960 RESID 128 (E): N 121.623 121.623 122.129 -0.506 RESID 128 (E): C 179.564 179.564 178.947 0.617 RESID 128 (E): CA 57.803 57.803 59.112 -1.309 RESID 128 (E): CB 28.431 28.431 29.438 -1.007 RESID 128 (E): H 7.487 7.487 7.515 -0.028 RESID 129 (I): N 121.512 121.512 120.333 1.179 RESID 129 (I): C 176.160 176.160 177.275 -1.115 RESID 129 (I): CA 64.812 64.812 64.983 -0.171 RESID 129 (I): CB 37.048 37.048 37.531 -0.483 RESID 129 (I): H 7.989 7.989 8.002 -0.013 RESID 130 (Y): N 117.173 117.173 119.479 -2.306 RESID 130 (Y): C 178.253 178.253 177.094 1.159 RESID 130 (Y): CA 55.781 55.781 59.835 -4.054 RESID 130 (Y): CB 35.821 35.821 37.797 -1.976 RESID 130 (Y): H 7.165 7.165 7.633 -0.468 RESID 131 (K): N 116.783 116.783 119.468 -2.685 RESID 131 (K): C 177.704 177.704 178.805 -1.101 RESID 131 (K): CA 59.987 59.987 59.699 0.288 RESID 131 (K): CB 31.065 31.065 32.089 -1.024 RESID 131 (K): H 7.893 7.893 7.765 0.128 RESID 132 (R): N 118.109 118.109 119.612 -1.503 RESID 132 (R): C 179.163 179.163 178.856 0.307 RESID 132 (R): CA 59.443 59.443 59.350 0.093 RESID 132 (R): CB 28.311 28.311 29.843 -1.532 RESID 132 (R): H 7.444 7.444 7.746 -0.302 RESID 133 (W): N 122.208 122.208 119.103 3.105 RESID 133 (W): C 178.412 178.412 179.061 -0.649 RESID 133 (W): CA 57.982 57.982 59.089 -1.107 RESID 133 (W): CB 28.473 28.473 28.420 0.053 RESID 133 (W): H 7.848 7.848 7.589 0.259 RESID 134 (I): N 119.377 119.377 120.040 -0.663 RESID 134 (I): C 178.229 178.229 178.330 -0.101 RESID 134 (I): CA 64.967 64.967 65.845 -0.878 RESID 134 (I): CB 36.899 36.899 37.545 -0.646 RESID 134 (I): H 8.366 8.366 7.941 0.425 RESID 135 (I): N 121.583 121.583 120.129 1.454 RESID 135 (I): C 178.458 178.458 178.005 0.453 RESID 135 (I): CA 65.759 65.759 65.702 0.057 RESID 135 (I): CB 36.560 36.560 37.679 -1.119 RESID 135 (I): H 8.721 8.721 8.134 0.587 RESID 136 (L): N 122.910 122.910 119.935 2.975 RESID 136 (L): C 180.667 180.667 179.290 1.377 RESID 136 (L): CA 58.390 58.390 58.102 0.288 RESID 136 (L): CB 40.278 40.278 41.351 -1.073 RESID 136 (L): H 8.195 8.195 8.287 -0.092 RESID 137 (G): N 108.295 108.295 107.111 1.184 RESID 137 (G): C 175.559 175.559 176.088 -0.529 RESID 137 (G): CA 47.061 47.061 47.083 -0.022 RESID 137 (G): H 8.105 8.105 7.990 0.115 RESID 138 (L): N 123.082 123.082 122.784 0.298 RESID 138 (L): C 178.850 178.850 178.679 0.171 RESID 138 (L): CA 57.568 57.568 57.761 -0.193 RESID 138 (L): CB 40.986 40.986 41.651 -0.665 RESID 138 (L): H 9.333 9.333 8.370 0.963 RESID 139 (N): N 117.938 117.938 117.892 0.046 RESID 139 (N): C 177.742 177.742 177.392 0.350 RESID 139 (N): CA 56.583 56.583 56.304 0.279 RESID 139 (N): CB 38.574 38.574 37.630 0.944 RESID 139 (N): H 8.607 8.607 8.486 0.121 RESID 140 (K): N 119.634 119.634 120.527 -0.893 RESID 140 (K): C 178.941 178.941 179.115 -0.174 RESID 140 (K): CA 59.532 59.532 59.335 0.197 RESID 140 (K): CB 31.590 31.590 32.304 -0.715 RESID 140 (K): H 7.489 7.489 7.556 -0.067 RESID 141 (I): N 120.495 120.495 120.332 0.163 RESID 141 (I): C 178.242 178.242 177.815 0.427 RESID 141 (I): CA 64.715 64.715 65.325 -0.610 RESID 141 (I): CB 37.361 37.361 37.935 -0.574 RESID 141 (I): H 7.820 7.820 7.983 -0.163 RESID 142 (V): N 118.963 118.963 118.857 0.106 RESID 142 (V): C 178.837 178.837 177.390 1.447 RESID 142 (V): CA 65.102 65.102 65.693 -0.591 RESID 142 (V): CB 30.802 30.802 31.217 -0.415 RESID 142 (V): H 8.420 8.420 8.226 0.194 RESID 143 (R): N 118.110 118.110 119.446 -1.336 RESID 143 (R): C 177.905 177.905 178.290 -0.385 RESID 143 (R): CA 58.020 58.020 58.626 -0.606 RESID 143 (R): CB 29.103 29.103 30.336 -1.233 RESID 143 (R): H 7.513 7.513 7.859 -0.346 RESID 144 (M): N 118.063 118.063 117.356 0.707 RESID 144 (M): CA 57.002 57.002 56.844 0.158 RESID 144 (M): CB 31.937 31.937 33.188 -1.251 RESID 144 (M): H 7.708 7.708 7.347 0.361 RESID 150 (I): C 175.950 175.950 176.398 -0.448 RESID 150 (I): CA 54.937 54.937 63.562 -8.624 RESID 151 (L): N 121.739 121.739 117.109 4.630 RESID 151 (L): C 179.081 179.081 177.215 1.866 RESID 151 (L): CA 57.887 57.887 57.440 0.447 RESID 151 (L): CB 40.276 40.276 41.179 -0.903 RESID 151 (L): H 8.088 8.088 8.025 0.063 RESID 152 (D): N 116.919 116.919 117.161 -0.242 RESID 152 (D): CA 54.733 54.733 53.585 1.148 RESID 152 (D): CB 37.577 37.577 41.844 -4.267 RESID 152 (D): H 8.280 8.280 7.642 0.638 RESID 154 (R): C 175.767 175.767 175.835 -0.068 RESID 154 (R): CA 53.765 53.765 53.791 -0.026 RESID 154 (R): CB 31.828 31.828 33.502 -1.674 RESID 155 (Q): N 127.597 127.597 126.607 0.990 RESID 155 (Q): C 177.138 177.138 174.765 2.373 RESID 155 (Q): CA 55.402 55.402 55.880 -0.478 RESID 155 (Q): CB 26.369 26.369 29.451 -3.082 RESID 155 (Q): H 7.702 7.702 7.824 -0.122 RESID 156 (G): N 116.971 116.971 112.613 4.358 RESID 156 (G): C 173.487 173.487 175.032 -1.545 RESID 156 (G): CA 44.620 44.620 43.013 1.607 RESID 156 (G): H 9.766 9.766 8.487 1.279 RESID 157 (P): C 177.024 177.024 177.114 -0.090 RESID 157 (P): CA 65.236 65.236 64.660 0.576 RESID 158 (K): N 115.398 115.398 114.887 0.511 RESID 158 (K): C 175.647 175.647 175.907 -0.260 RESID 158 (K): CA 53.552 53.552 54.775 -1.223 RESID 158 (K): CB 31.288 31.288 32.645 -1.357 RESID 158 (K): H 8.449 8.449 7.904 0.545 RESID 159 (E): N 126.015 126.015 123.331 2.684 RESID 159 (E): C 174.613 174.613 174.948 -0.335 RESID 159 (E): CA 53.094 53.094 53.586 -0.492 RESID 159 (E): CB 30.960 30.960 30.249 0.711 RESID 159 (E): H 6.965 6.965 7.580 -0.615 RESID 160 (P): C 177.549 177.549 177.087 0.462 RESID 160 (P): CA 62.981 62.981 63.160 -0.179 RESID 160 (P): CB 31.569 31.569 32.136 -0.567 RESID 161 (F): N 128.330 128.330 125.675 2.655 RESID 161 (F): C 176.802 176.802 177.081 -0.279 RESID 161 (F): CA 62.509 62.509 62.383 0.126 RESID 161 (F): CB 38.425 38.425 39.789 -1.364 RESID 161 (F): H 9.365 9.365 9.140 0.225 RESID 162 (R): N 115.935 115.935 118.749 -2.814 RESID 162 (R): C 177.306 177.306 177.352 -0.046 RESID 162 (R): CA 59.309 59.309 59.570 -0.261 RESID 162 (R): CB 28.973 28.973 29.540 -0.567 RESID 162 (R): H 8.955 8.955 8.554 0.401 RESID 163 (D): N 119.341 119.341 119.239 0.102 RESID 163 (D): C 178.200 178.200 178.168 0.032 RESID 163 (D): CA 56.673 56.673 57.004 -0.331 RESID 163 (D): CB 39.404 39.404 40.605 -1.201 RESID 163 (D): H 6.915 6.915 7.735 -0.820 RESID 164 (Y): N 124.517 124.517 122.081 2.436 RESID 164 (Y): C 176.010 176.010 176.878 -0.868 RESID 164 (Y): CA 59.022 59.022 61.250 -2.228 RESID 164 (Y): CB 37.334 37.334 38.033 -0.699 RESID 164 (Y): H 7.449 7.449 7.610 -0.161 RESID 165 (V): N 120.308 120.308 118.993 1.315 RESID 165 (V): C 177.809 177.809 177.860 -0.051 RESID 165 (V): CA 66.119 66.119 66.773 -0.654 RESID 165 (V): CB 30.516 30.516 31.033 -0.517 RESID 165 (V): H 8.233 8.233 7.981 0.252 RESID 166 (D): N 118.556 118.556 119.328 -0.772 RESID 166 (D): C 178.967 178.967 178.664 0.303 RESID 166 (D): CA 57.397 57.397 57.447 -0.050 RESID 166 (D): CB 40.402 40.402 40.124 0.278 RESID 166 (D): H 7.477 7.477 7.778 -0.301 RESID 167 (R): N 119.305 119.305 120.277 -0.972 RESID 167 (R): C 179.130 179.130 178.470 0.660 RESID 167 (R): CA 59.632 59.632 59.332 0.300 RESID 167 (R): CB 29.301 29.301 30.278 -0.977 RESID 167 (R): H 7.763 7.763 7.858 -0.095 RESID 168 (F): N 124.615 124.615 120.905 3.710 RESID 168 (F): CA 61.879 61.879 61.750 0.129 RESID 168 (F): H 8.964 8.964 8.579 0.386 RESID 193 (N): C 175.073 175.073 173.898 1.175 RESID 193 (N): CA 52.412 52.412 52.717 -0.305 RESID 193 (N): CB 37.527 37.527 39.849 -2.322 RESID 194 (A): N 124.930 124.930 122.186 2.744 RESID 194 (A): C 175.707 175.707 176.370 -0.663 RESID 194 (A): CA 51.299 51.299 51.780 -0.481 RESID 194 (A): CB 17.885 17.885 19.561 -1.676 RESID 194 (A): H 7.170 7.170 7.478 -0.308 RESID 195 (N): N 119.594 119.594 118.940 0.654 RESID 195 (N): C 172.979 172.979 175.314 -2.335 RESID 195 (N): CA 50.967 50.967 52.050 -1.083 RESID 195 (N): CB 34.808 34.808 37.734 -2.926 RESID 195 (N): H 8.983 8.983 8.555 0.428 RESID 196 (P): C 178.957 178.957 178.156 0.801 RESID 196 (P): CA 66.313 66.313 66.045 0.268 RESID 196 (P): CB 31.188 31.188 31.792 -0.604 RESID 197 (D): N 115.874 115.874 117.254 -1.380 RESID 197 (D): C 179.114 179.114 178.099 1.015 RESID 197 (D): CA 56.882 56.882 56.362 0.520 RESID 197 (D): CB 40.320 40.320 40.630 -0.310 RESID 197 (D): H 7.625 7.625 9.191 -1.566 RESID 198 (C): N 116.924 116.924 119.271 -2.347 RESID 198 (C): C 176.465 176.465 176.132 0.333 RESID 198 (C): CA 63.169 63.169 61.794 1.375 RESID 198 (C): CB 27.167 27.167 28.242 -1.075 RESID 198 (C): H 8.464 8.464 7.885 0.579 RESID 199 (K): N 122.133 122.133 121.280 0.853 RESID 199 (K): C 178.115 178.115 178.287 -0.172 RESID 199 (K): CA 60.964 60.964 60.150 0.814 RESID 199 (K): CB 31.361 31.361 32.417 -1.056 RESID 199 (K): H 9.412 9.412 8.525 0.887 RESID 200 (T): N 113.262 113.262 112.639 0.623 RESID 200 (T): C 176.415 176.415 176.582 -0.167 RESID 200 (T): CA 66.219 66.219 65.616 0.603 RESID 200 (T): CB 68.297 68.297 68.656 -0.359 RESID 200 (T): H 7.494 7.494 7.678 -0.184 RESID 201 (I): N 122.732 122.732 121.164 1.568 RESID 201 (I): C 178.415 178.415 178.077 0.338 RESID 201 (I): CA 63.967 63.967 62.736 1.231 RESID 201 (I): CB 37.242 37.242 37.091 0.151 RESID 201 (I): H 6.728 6.728 7.132 -0.404 RESID 202 (L): N 119.251 119.251 120.754 -1.503 RESID 202 (L): C 180.658 180.658 179.173 1.485 RESID 202 (L): CA 57.064 57.064 57.877 -0.812 RESID 202 (L): CB 40.987 40.987 41.321 -0.334 RESID 202 (L): H 8.385 8.385 8.556 -0.171 RESID 203 (K): N 119.240 119.240 118.498 0.742 RESID 203 (K): C 178.347 178.347 177.106 1.241 RESID 203 (K): CA 58.297 58.297 57.928 0.369 RESID 203 (K): CB 30.704 30.704 32.555 -1.851 RESID 203 (K): H 8.395 8.395 8.457 -0.062 RESID 204 (A): N 120.584 120.584 121.046 -0.462 RESID 204 (A): C 178.811 178.811 177.594 1.217 RESID 204 (A): CA 52.939 52.939 51.770 1.169 RESID 204 (A): CB 17.462 17.462 19.316 -1.853 RESID 204 (A): H 7.115 7.115 7.419 -0.304 RESID 205 (L): N 118.684 118.684 120.264 -1.580 RESID 205 (L): C 178.468 178.468 177.481 0.987 RESID 205 (L): CA 55.890 55.890 54.113 1.777 RESID 205 (L): CB 41.404 41.404 42.802 -1.398 RESID 205 (L): H 7.352 7.352 7.186 0.166 RESID 206 (G): N 104.984 104.984 107.554 -2.570 RESID 206 (G): C 171.732 171.732 174.629 -2.897 RESID 206 (G): CA 43.912 43.912 44.378 -0.466 RESID 206 (G): H 7.381 7.381 8.370 -0.989 RESID 207 (P): C 178.227 178.227 177.662 0.565 RESID 207 (P): CA 63.017 63.017 63.807 -0.790 RESID 207 (P): CB 30.945 30.945 32.033 -1.088 RESID 208 (G): N 110.320 110.320 106.296 4.024 RESID 208 (G): C 174.622 174.622 173.544 1.078 RESID 208 (G): CA 44.911 44.911 44.165 0.746 RESID 208 (G): H 8.686 8.686 8.188 0.498 RESID 209 (A): N 123.707 123.707 123.693 0.014 RESID 209 (A): C 177.737 177.737 177.623 0.114 RESID 209 (A): CA 52.003 52.003 52.508 -0.505 RESID 209 (A): CB 18.744 18.744 19.264 -0.520 RESID 209 (A): H 7.150 7.150 7.608 -0.458 RESID 210 (T): N 113.619 113.619 118.942 -5.323 RESID 210 (T): C 175.876 175.876 176.157 -0.281 RESID 210 (T): CA 60.024 60.024 61.061 -1.037 RESID 210 (T): CB 70.901 70.901 70.083 0.818 RESID 210 (T): H 8.527 8.527 7.792 0.735 RESID 211 (L): N 122.955 122.955 125.640 -2.685 RESID 211 (L): C 179.156 179.156 179.146 0.010 RESID 211 (L): CA 57.708 57.708 58.613 -0.905 RESID 211 (L): CB 40.105 40.105 41.684 -1.579 RESID 211 (L): H 8.744 8.744 8.720 0.024 RESID 212 (E): N 117.895 117.895 119.377 -1.482 RESID 212 (E): C 179.562 179.562 178.650 0.912 RESID 212 (E): CA 59.890 59.890 59.841 0.049 RESID 212 (E): CB 28.175 28.175 29.185 -1.010 RESID 212 (E): H 8.475 8.475 8.850 -0.375 RESID 213 (E): N 120.952 120.952 118.844 2.108 RESID 213 (E): C 180.145 180.145 179.128 1.017 RESID 213 (E): CA 58.972 58.972 59.266 -0.294 RESID 213 (E): CB 28.702 28.702 29.389 -0.687 RESID 213 (E): H 7.697 7.697 7.453 0.244 RESID 214 (M): N 120.336 120.336 119.063 1.273 RESID 214 (M): C 177.479 177.479 178.390 -0.911 RESID 214 (M): CA 59.799 59.799 59.723 0.076 RESID 214 (M): CB 32.189 32.189 32.644 -0.455 RESID 214 (M): H 8.425 8.425 8.429 -0.004 RESID 215 (M): N 117.288 117.288 119.643 -2.355 RESID 215 (M): C 179.727 179.727 178.185 1.542 RESID 215 (M): CA 58.940 58.940 58.461 0.479 RESID 215 (M): CB 31.779 31.779 32.101 -0.322 RESID 215 (M): H 8.724 8.724 8.380 0.344 RESID 216 (T): N 117.071 117.071 115.560 1.511 RESID 216 (T): C 176.723 176.723 177.134 -0.411 RESID 216 (T): CA 66.075 66.075 66.162 -0.087 RESID 216 (T): CB 68.086 68.086 68.715 -0.629 RESID 216 (T): H 8.249 8.249 8.002 0.247 RESID 217 (A): N 123.326 123.326 124.381 -1.055 RESID 217 (A): C 179.598 179.598 178.556 1.042 RESID 217 (A): CA 54.428 54.428 54.439 -0.011 RESID 217 (A): CB 18.026 18.026 18.431 -0.405 RESID 217 (A): H 7.888 7.888 8.073 -0.185 RESID 218 (C): N 111.345 111.345 116.423 -5.078 RESID 218 (C): C 175.569 175.569 174.153 1.416 RESID 218 (C): CA 59.945 59.945 58.558 1.387 RESID 218 (C): CB 27.627 27.627 27.901 -0.275 RESID 218 (C): H 7.323 7.323 7.657 -0.334 RESID 219 (Q): N 122.489 122.489 121.570 0.919 RESID 219 (Q): C 176.515 176.515 176.317 0.198 RESID 219 (Q): CA 57.867 57.867 57.359 0.508 RESID 219 (Q): CB 27.685 27.685 28.878 -1.194 RESID 219 (Q): H 7.449 7.449 7.447 0.002 RESID 220 (G): N 109.961 109.961 114.146 -4.185 RESID 220 (G): C 174.537 174.537 174.070 0.467 RESID 220 (G): CA 44.908 44.908 45.458 -0.550 RESID 220 (G): H 8.537 8.537 8.717 -0.180 N HA C CA CB H RESID 3 (V): 3.282 ----- -0.161 -1.131 -1.408 -0.060 RESID 4 (Q): -0.399 ----- 1.280 0.129 -0.649 -0.029 RESID 5 (N): 1.572 ----- -0.332 -2.589 -1.536 -0.047 RESID 6 (L): -3.335 ----- 0.308 -0.246 -0.918 -0.611 RESID 7 (Q): -0.084 ----- -0.112 0.112 -0.957 -0.878 RESID 8 (G): 2.204 ----- 0.199 -0.170 ----- 0.436 RESID 9 (Q): 1.330 ----- -0.428 -1.158 -0.469 -0.166 RESID 10 (M): -1.703 ----- 0.072 -0.696 -0.675 -0.185 RESID 11 (V): -4.105 ----- 0.189 0.323 -1.823 0.026 RESID 12 (H): -1.849 ----- ----- 1.053 1.139 0.168 RESID 13 (Q): -0.799 ----- -0.322 -0.590 0.549 0.060 RESID 14 (A): -3.086 ----- 0.014 -0.684 -1.615 -0.230 RESID 15 (I): -1.355 ----- -1.667 -0.534 -0.567 -0.263 RESID 16 (S): 0.226 ----- -0.063 -1.575 -0.404 0.182 RESID 17 (P): ----- ----- 1.092 -0.401 -0.616 ----- RESID 18 (R): -0.270 ----- 0.805 -0.110 -0.061 -0.943 RESID 19 (T): 4.438 ----- -0.861 0.347 -0.905 0.351 RESID 20 (L): -2.308 ----- -0.021 -0.436 -1.469 -0.547 RESID 21 (N): -1.196 ----- -0.339 -0.288 -0.178 0.118 RESID 22 (A): -1.225 ----- ----- -0.713 -0.787 -0.333 RESID 23 (W): ----- ----- -2.131 -1.827 ----- ----- RESID 24 (V): -1.006 ----- 0.388 1.335 -0.581 -0.042 RESID 25 (K): -2.180 ----- -0.295 -0.390 -1.312 0.051 RESID 26 (V): ----- ----- -0.549 -1.012 ----- ----- RESID 27 (V): 1.174 ----- 1.175 -0.749 ----- -0.189 RESID 28 (E): 1.242 ----- -0.972 -0.539 -0.402 0.540 RESID 29 (E): -2.040 ----- -0.118 -0.041 -0.403 -0.059 RESID 30 (K): -3.660 ----- 1.022 0.837 1.416 0.015 RESID 31 (A): 0.261 ----- -2.676 -1.851 -1.985 0.468 RESID 32 (F): -3.921 ----- 0.118 1.663 -1.408 -1.017 RESID 33 (S): -4.202 ----- -0.882 -0.783 -0.656 -0.475 RESID 34 (P): ----- ----- 0.105 0.301 -1.038 ----- RESID 35 (E): -1.574 ----- -1.163 -0.645 -0.344 -0.276 RESID 36 (V): -2.102 ----- -1.183 -1.397 -1.037 0.265 RESID 37 (I): -1.110 ----- 0.287 0.864 -1.106 -0.175 RESID 38 (P): ----- ----- 1.150 -0.945 -1.897 ----- RESID 39 (M): -0.242 ----- -1.047 0.564 -0.435 -0.536 RESID 40 (F): -0.115 ----- 1.701 0.144 -1.015 -0.242 RESID 41 (S): -0.665 ----- 0.037 0.782 ----- 0.247 RESID 42 (A): -0.746 ----- 0.232 -0.217 -1.520 0.188 RESID 43 (L): ----- ----- -1.837 -1.337 ----- ----- RESID 44 (S): -3.096 ----- 1.449 -0.970 -0.054 -0.449 RESID 45 (E): 4.414 ----- 1.103 0.344 -1.272 -0.017 RESID 46 (G): 4.733 ----- 0.067 0.538 ----- 0.798 RESID 47 (A): -4.330 ----- 1.196 0.713 -0.051 -0.013 RESID 48 (T): -6.323 ----- 0.088 -0.235 0.112 0.627 RESID 49 (P): ----- ----- -1.638 0.450 -1.862 ----- RESID 50 (Q): -0.822 ----- 1.012 0.730 0.071 0.176 RESID 51 (D): 0.207 ----- -0.871 -0.113 0.138 0.181 RESID 52 (L): 0.731 ----- -0.129 -0.490 -2.416 -0.295 RESID 53 (N): 1.395 ----- 0.560 -0.028 -1.753 0.223 RESID 54 (T): 2.345 ----- 0.224 -0.131 -1.031 0.334 RESID 55 (M): 0.644 ----- 0.347 1.929 0.155 -0.095 RESID 56 (L): 1.454 ----- -0.550 0.421 -1.256 0.504 RESID 57 (N): -1.313 ----- -0.831 -1.174 -0.719 -0.220 RESID 58 (T): -3.873 ----- -0.730 -2.167 -0.277 -0.277 RESID 59 (V): 4.759 ----- -0.667 2.464 -0.378 -0.180 RESID 60 (G): 2.211 ----- -0.745 -2.239 ----- 0.763 RESID 61 (G): 0.566 ----- -1.364 -0.896 ----- -0.055 RESID 62 (H): -3.088 ----- ----- 0.273 -0.060 0.648 RESID 63 (Q): -4.665 ----- 1.092 0.538 -1.449 0.278 RESID 64 (A): 0.231 ----- 1.396 -0.106 -1.210 0.180 RESID 65 (A): 0.372 ----- -0.090 -0.694 -1.161 -0.293 RESID 66 (M): -3.128 ----- 1.272 -1.901 -2.252 -0.163 RESID 67 (Q): 1.365 ----- 0.116 -0.650 -1.681 0.036 RESID 68 (M): -0.375 ----- 1.268 0.917 -0.493 -0.148 RESID 69 (L): 2.100 ----- -0.020 -0.308 -0.911 -0.153 RESID 70 (K): 0.411 ----- -0.422 -0.369 -1.027 -0.054 RESID 71 (E): 0.993 ----- 0.240 -0.576 -1.088 0.167 RESID 72 (T): 1.232 ----- -0.431 -0.223 -0.463 0.083 RESID 73 (I): 0.253 ----- -0.757 -0.181 -0.863 -0.364 RESID 74 (N): -1.142 ----- 1.232 -0.886 -1.363 -0.427 RESID 75 (E): 2.471 ----- 0.518 -0.401 -0.850 -0.004 RESID 76 (E): 1.921 ----- 0.938 -0.631 -2.244 -0.078 RESID 77 (A): 3.012 ----- -0.691 -0.450 -1.333 0.313 RESID 78 (A): -0.639 ----- 2.024 -0.776 -1.482 -0.228 RESID 79 (E): 1.630 ----- 0.333 -0.457 -1.349 0.046 RESID 80 (W): 0.143 ----- 1.481 0.985 -0.821 -0.244 RESID 81 (D): 0.720 ----- 0.207 0.158 -1.447 0.009 RESID 82 (R): 2.107 ----- -0.230 0.811 -0.375 0.391 RESID 83 (L): -0.988 ----- 0.114 -1.052 -0.975 -0.296 RESID 84 (H): 1.050 ----- ----- -0.151 -2.217 -0.303 RESID 85 (P): ----- ----- 0.299 0.390 -1.338 ----- RESID 86 (V): 1.921 ----- 0.777 -0.819 -0.333 -0.023 RESID 87 (H): -1.265 ----- ----- 0.081 -1.274 0.130 RESID 88 (A): -1.082 ----- -0.385 -0.846 -1.144 -0.012 RESID 89 (G): 0.754 ----- -1.778 -0.333 ----- -0.196 RESID 90 (P): ----- ----- 0.977 0.096 -1.077 ----- RESID 91 (I): 0.081 ----- -0.322 -0.019 -0.183 0.046 RESID 92 (A): 0.182 ----- -1.886 -0.862 -1.480 -0.093 RESID 93 (P): ----- ----- 1.012 -0.929 -1.244 ----- RESID 94 (G): 8.464 ----- 0.515 0.043 ----- 0.491 RESID 95 (Q): 1.299 ----- 0.017 0.270 -2.506 -0.112 RESID 96 (M): 3.623 ----- 0.555 0.602 0.022 0.157 RESID 97 (R): -0.245 ----- -1.188 -1.450 -2.266 0.127 RESID 98 (E): -2.517 ----- -0.474 -0.585 -0.223 -0.186 RESID 99 (P): ----- ----- 0.385 0.340 ----- ----- RESID 100 (R): 0.676 ----- 0.090 -1.782 -2.303 1.138 RESID 101 (G): 8.332 ----- 0.077 0.356 ----- 2.328 RESID 102 (S): -0.318 ----- 1.036 -0.248 -1.242 0.751 RESID 103 (D): 0.219 ----- 1.616 -0.780 0.219 -0.056 RESID 104 (I): 7.056 ----- -3.816 1.244 -1.717 -0.086 RESID 105 (A): -5.678 ----- -0.335 -1.483 -1.551 -0.651 RESID 106 (G): -4.051 ----- -1.792 -1.061 ----- -0.492 RESID 107 (T): -0.131 ----- 1.133 -0.843 -0.806 0.370 RESID 108 (T): -4.939 ----- -0.844 -0.702 -0.722 -0.489 RESID 109 (S): -3.611 ----- 0.695 -3.513 0.799 -0.835 RESID 110 (T): -1.133 ----- 0.029 -1.286 0.493 0.603 RESID 111 (L): -0.037 ----- -0.864 -0.794 -0.997 0.079 RESID 112 (Q): -1.490 ----- 1.271 -0.503 -1.035 -0.675 RESID 113 (E): 1.918 ----- -1.389 -0.585 -0.692 -0.063 RESID 114 (Q): -1.418 ----- -0.557 0.182 -2.007 -0.292 RESID 115 (I): -1.614 ----- 1.399 0.158 -0.371 -0.101 RESID 116 (G): 3.107 ----- 0.490 -0.061 ----- -0.023 RESID 117 (W): 0.867 ----- 0.722 2.863 -2.637 0.385 RESID 118 (M): -1.333 ----- 0.032 1.456 1.381 0.062 RESID 119 (T): -3.401 ----- -0.811 -1.036 0.071 0.014 RESID 120 (H): -0.029 ----- ----- 0.131 -3.681 -0.541 RESID 121 (N): 0.659 ----- -0.441 -1.888 0.663 0.051 RESID 123 (P): ----- ----- 1.449 0.499 -0.486 ----- RESID 124 (I): 0.883 ----- 1.462 1.524 -0.695 -0.486 RESID 125 (P): ----- ----- -0.873 0.363 -2.004 ----- RESID 126 (V): -2.215 ----- -0.603 -0.424 -0.649 0.838 RESID 127 (G): -2.163 ----- -0.977 -0.529 ----- -0.960 RESID 128 (E): -0.506 ----- 0.617 -1.309 -1.007 -0.028 RESID 129 (I): 1.179 ----- -1.115 -0.171 -0.483 -0.013 RESID 130 (Y): -2.306 ----- 1.159 -4.054 -1.976 -0.468 RESID 131 (K): -2.685 ----- -1.101 0.288 -1.024 0.128 RESID 132 (R): -1.503 ----- 0.307 0.093 -1.532 -0.302 RESID 133 (W): 3.105 ----- -0.649 -1.107 0.053 0.259 RESID 134 (I): -0.663 ----- -0.101 -0.878 -0.646 0.425 RESID 135 (I): 1.454 ----- 0.453 0.057 -1.119 0.587 RESID 136 (L): 2.975 ----- 1.377 0.288 -1.073 -0.092 RESID 137 (G): 1.184 ----- -0.529 -0.022 ----- 0.115 RESID 138 (L): 0.298 ----- 0.171 -0.193 -0.665 0.963 RESID 139 (N): 0.046 ----- 0.350 0.279 0.944 0.121 RESID 140 (K): -0.893 ----- -0.174 0.197 -0.715 -0.067 RESID 141 (I): 0.163 ----- 0.427 -0.610 -0.574 -0.163 RESID 142 (V): 0.106 ----- 1.447 -0.591 -0.415 0.194 RESID 143 (R): -1.336 ----- -0.385 -0.606 -1.233 -0.346 RESID 144 (M): 0.707 ----- ----- 0.158 -1.251 0.361 RESID 150 (I): ----- ----- -0.448 -8.624 ----- ----- RESID 151 (L): 4.630 ----- 1.866 0.447 -0.903 0.063 RESID 152 (D): -0.242 ----- ----- 1.148 -4.267 0.638 RESID 154 (R): ----- ----- -0.068 -0.026 -1.674 ----- RESID 155 (Q): 0.990 ----- 2.373 -0.478 -3.082 -0.122 RESID 156 (G): 4.358 ----- -1.545 1.607 ----- 1.279 RESID 157 (P): ----- ----- -0.090 0.576 ----- ----- RESID 158 (K): 0.511 ----- -0.260 -1.223 -1.357 0.545 RESID 159 (E): 2.684 ----- -0.335 -0.492 0.711 -0.615 RESID 160 (P): ----- ----- 0.462 -0.179 -0.567 ----- RESID 161 (F): 2.655 ----- -0.279 0.126 -1.364 0.225 RESID 162 (R): -2.814 ----- -0.046 -0.261 -0.567 0.401 RESID 163 (D): 0.102 ----- 0.032 -0.331 -1.201 -0.820 RESID 164 (Y): 2.436 ----- -0.868 -2.228 -0.699 -0.161 RESID 165 (V): 1.315 ----- -0.051 -0.654 -0.517 0.252 RESID 166 (D): -0.772 ----- 0.303 -0.050 0.278 -0.301 RESID 167 (R): -0.972 ----- 0.660 0.300 -0.977 -0.095 RESID 168 (F): 3.710 ----- ----- 0.129 ----- 0.386 RESID 193 (N): ----- ----- 1.175 -0.305 -2.322 ----- RESID 194 (A): 2.744 ----- -0.663 -0.481 -1.676 -0.308 RESID 195 (N): 0.654 ----- -2.335 -1.083 -2.926 0.428 RESID 196 (P): ----- ----- 0.801 0.268 -0.604 ----- RESID 197 (D): -1.380 ----- 1.015 0.520 -0.310 -1.566 RESID 198 (C): -2.347 ----- 0.333 1.375 -1.075 0.579 RESID 199 (K): 0.853 ----- -0.172 0.814 -1.056 0.887 RESID 200 (T): 0.623 ----- -0.167 0.603 -0.359 -0.184 RESID 201 (I): 1.568 ----- 0.338 1.231 0.151 -0.404 RESID 202 (L): -1.503 ----- 1.485 -0.812 -0.334 -0.171 RESID 203 (K): 0.742 ----- 1.241 0.369 -1.851 -0.062 RESID 204 (A): -0.462 ----- 1.217 1.169 -1.853 -0.304 RESID 205 (L): -1.580 ----- 0.987 1.777 -1.398 0.166 RESID 206 (G): -2.570 ----- -2.897 -0.466 ----- -0.989 RESID 207 (P): ----- ----- 0.565 -0.790 -1.088 ----- RESID 208 (G): 4.024 ----- 1.078 0.746 ----- 0.498 RESID 209 (A): 0.014 ----- 0.114 -0.505 -0.520 -0.458 RESID 210 (T): -5.323 ----- -0.281 -1.037 0.818 0.735 RESID 211 (L): -2.685 ----- 0.010 -0.905 -1.579 0.024 RESID 212 (E): -1.482 ----- 0.912 0.049 -1.010 -0.375 RESID 213 (E): 2.108 ----- 1.017 -0.294 -0.687 0.244 RESID 214 (M): 1.273 ----- -0.911 0.076 -0.455 -0.004 RESID 215 (M): -2.355 ----- 1.542 0.479 -0.322 0.344 RESID 216 (T): 1.511 ----- -0.411 -0.087 -0.629 0.247 RESID 217 (A): -1.055 ----- 1.042 -0.011 -0.405 -0.185 RESID 218 (C): -5.078 ----- 1.416 1.387 -0.275 -0.334 RESID 219 (Q): 0.919 ----- 0.198 0.508 -1.194 0.002 RESID 220 (G): -4.185 ----- 0.467 -0.550 ----- -0.180 DATA CS_STAT_INFO N RMS: 2.505 ppm Count: 168 Average Difference: 0.054 +/- 2.512 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.988 ppm Count: 179 Average Difference: -0.062 +/- 0.988 ppm DATA CS_STAT_INFO CA RMS: 1.152 ppm Count: 188 Average Difference: 0.256 +/- 1.127 ppm DATA CS_STAT_INFO CB RMS: 1.299 ppm Count: 164 Average Difference: 0.937 +/- 0.903 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 168 Average Difference: -0.008 +/- 0.464 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 117.626 4.171 RESID 2 (I): C 175.076 175.076 175.018 0.058 RESID 2 (I): CA 60.065 60.065 59.698 0.367 RESID 2 (I): CB 36.922 36.922 41.231 -4.309 RESID 2 (I): H 8.833 8.833 8.008 0.825 RESID 3 (V): N 123.386 123.386 119.550 3.836 RESID 3 (V): C 173.600 173.600 173.847 -0.247 RESID 3 (V): CA 58.889 58.889 59.524 -0.635 RESID 3 (V): CB 34.329 34.329 35.370 -1.041 RESID 3 (V): H 8.866 8.866 9.050 -0.184 RESID 4 (Q): N 122.509 122.509 121.224 1.285 RESID 4 (Q): C 176.878 176.878 176.358 0.520 RESID 4 (Q): CA 54.598 54.598 54.407 0.191 RESID 4 (Q): CB 29.830 29.830 29.831 -0.001 RESID 4 (Q): H 8.295 8.295 8.527 -0.232 RESID 5 (N): N 124.919 124.919 121.458 3.461 RESID 5 (N): C 177.265 177.265 177.569 -0.304 RESID 5 (N): CA 50.735 50.735 53.425 -2.690 RESID 5 (N): CB 38.044 38.044 39.056 -1.012 RESID 5 (N): H 8.826 8.826 8.822 0.004 RESID 6 (L): N 119.054 119.054 122.567 -3.513 RESID 6 (L): C 178.117 178.117 177.424 0.693 RESID 6 (L): CA 57.091 57.091 57.267 -0.176 RESID 6 (L): CB 40.486 40.486 41.768 -1.282 RESID 6 (L): H 8.122 8.122 8.705 -0.583 RESID 7 (Q): N 116.418 116.418 117.428 -1.010 RESID 7 (Q): C 176.219 176.219 176.399 -0.180 RESID 7 (Q): CA 55.744 55.744 55.427 0.317 RESID 7 (Q): CB 27.704 27.704 28.252 -0.548 RESID 7 (Q): H 7.508 7.508 8.075 -0.567 RESID 8 (G): N 108.195 108.195 106.140 2.055 RESID 8 (G): C 174.173 174.173 174.059 0.114 RESID 8 (G): CA 44.989 44.989 45.147 -0.158 RESID 8 (G): H 8.030 8.030 7.568 0.462 RESID 9 (Q): N 120.479 120.479 119.311 1.168 RESID 9 (Q): C 175.131 175.131 175.567 -0.436 RESID 9 (Q): CA 53.889 53.889 55.148 -1.259 RESID 9 (Q): CB 28.735 28.735 29.269 -0.534 RESID 9 (Q): H 7.856 7.856 8.042 -0.186 RESID 10 (M): N 121.290 121.290 122.730 -1.440 RESID 10 (M): C 175.928 175.928 176.173 -0.245 RESID 10 (M): CA 53.759 53.759 55.252 -1.493 RESID 10 (M): CB 30.347 30.347 31.486 -1.139 RESID 10 (M): H 8.403 8.403 8.622 -0.219 RESID 11 (V): N 120.364 120.364 120.185 0.179 RESID 11 (V): C 174.208 174.208 174.182 0.026 RESID 11 (V): CA 59.235 59.235 59.581 -0.346 RESID 11 (V): CB 34.606 34.606 35.743 -1.137 RESID 11 (V): H 9.036 9.036 8.780 0.256 RESID 12 (H): N 121.877 121.877 122.729 -0.852 RESID 12 (H): CA 56.827 56.827 55.590 1.236 RESID 12 (H): CB 31.713 31.713 30.773 0.940 RESID 12 (H): H 8.642 8.642 8.679 -0.037 RESID 13 (Q): N 126.102 126.102 126.970 -0.868 RESID 13 (Q): C 173.703 173.703 173.563 0.140 RESID 13 (Q): CA 53.626 53.626 53.840 -0.214 RESID 13 (Q): CB 31.524 31.524 30.561 0.963 RESID 13 (Q): H 7.905 7.905 7.815 0.090 RESID 14 (A): N 125.798 125.798 127.504 -1.706 RESID 14 (A): C 178.115 178.115 177.833 0.282 RESID 14 (A): CA 51.739 51.739 52.330 -0.591 RESID 14 (A): CB 18.009 18.009 19.505 -1.496 RESID 14 (A): H 8.248 8.248 8.116 0.132 RESID 15 (I): N 121.853 121.853 122.376 -0.523 RESID 15 (I): C 174.670 174.670 176.547 -1.877 RESID 15 (I): CA 61.604 61.604 61.818 -0.214 RESID 15 (I): CB 37.613 37.613 38.344 -0.731 RESID 15 (I): H 8.207 8.207 8.512 -0.305 RESID 16 (S): N 123.681 123.681 122.838 0.843 RESID 16 (S): C 174.298 174.298 174.356 -0.058 RESID 16 (S): CA 55.823 55.823 56.945 -1.122 RESID 16 (S): CB 63.057 63.057 63.528 -0.471 RESID 16 (S): H 8.391 8.391 8.346 0.045 RESID 17 (P): C 178.827 178.827 178.307 0.520 RESID 17 (P): CA 65.038 65.038 65.198 -0.161 RESID 17 (P): CB 31.142 31.142 31.797 -0.654 RESID 18 (R): N 116.467 116.467 116.837 -0.370 RESID 18 (R): C 179.351 179.351 178.774 0.577 RESID 18 (R): CA 58.853 58.853 59.001 -0.148 RESID 18 (R): CB 28.926 28.926 29.686 -0.760 RESID 18 (R): H 7.914 7.914 8.620 -0.706 RESID 19 (T): N 119.838 119.838 118.299 1.539 RESID 19 (T): C 175.796 175.796 176.539 -0.743 RESID 19 (T): CA 65.919 65.919 66.910 -0.991 RESID 19 (T): CB 67.762 67.762 68.749 -0.986 RESID 19 (T): H 7.620 7.620 7.702 -0.082 RESID 20 (L): N 121.383 121.383 123.071 -1.688 RESID 20 (L): C 178.591 178.591 178.654 -0.063 RESID 20 (L): CA 57.802 57.802 58.312 -0.510 RESID 20 (L): CB 40.426 40.426 41.848 -1.422 RESID 20 (L): H 7.963 7.963 8.558 -0.595 RESID 21 (N): N 116.284 116.284 117.552 -1.268 RESID 21 (N): C 177.526 177.526 177.626 -0.100 RESID 21 (N): CA 55.679 55.679 55.960 -0.281 RESID 21 (N): CB 37.657 37.657 38.192 -0.535 RESID 21 (N): H 8.518 8.518 8.345 0.173 RESID 22 (A): N 122.464 122.464 123.343 -0.879 RESID 22 (A): CA 54.486 54.486 55.196 -0.710 RESID 22 (A): CB 17.409 17.409 18.146 -0.737 RESID 22 (A): H 7.686 7.686 7.955 -0.269 RESID 23 (W): C 175.906 175.906 178.113 -2.207 RESID 23 (W): CA 58.118 58.118 60.153 -2.035 RESID 24 (V): N 118.364 118.364 119.465 -1.101 RESID 24 (V): C 178.306 178.306 177.681 0.625 RESID 24 (V): CA 66.121 66.121 65.716 0.405 RESID 24 (V): CB 30.675 30.675 31.610 -0.935 RESID 24 (V): H 8.211 8.211 8.212 -0.001 RESID 25 (K): N 118.058 118.058 120.465 -2.407 RESID 25 (K): C 178.704 178.704 178.945 -0.241 RESID 25 (K): CA 58.386 58.386 59.439 -1.053 RESID 25 (K): CB 30.792 30.792 32.450 -1.658 RESID 25 (K): H 7.664 7.664 7.582 0.082 RESID 26 (V): C 177.469 177.469 178.122 -0.653 RESID 26 (V): CA 65.601 65.601 66.633 -1.032 RESID 27 (V): N 120.450 120.450 119.223 1.227 RESID 27 (V): C 179.017 179.017 177.752 1.265 RESID 27 (V): CA 65.332 65.332 66.003 -0.671 RESID 27 (V): H 7.267 7.267 7.409 -0.142 RESID 28 (E): N 120.013 120.013 118.722 1.291 RESID 28 (E): C 178.548 178.548 179.505 -0.957 RESID 28 (E): CA 58.829 58.829 59.348 -0.519 RESID 28 (E): CB 28.996 28.996 29.394 -0.398 RESID 28 (E): H 8.152 8.152 7.580 0.572 RESID 29 (E): N 116.341 116.341 118.347 -2.006 RESID 29 (E): C 178.425 178.425 178.484 -0.059 RESID 29 (E): CA 58.074 58.074 58.084 -0.010 RESID 29 (E): CB 29.963 29.963 30.359 -0.396 RESID 29 (E): H 8.016 8.016 8.047 -0.031 RESID 30 (K): N 115.917 115.917 119.327 -3.410 RESID 30 (K): C 176.723 176.723 175.746 0.977 RESID 30 (K): CA 54.979 54.979 54.136 0.843 RESID 30 (K): CB 31.428 31.428 29.909 1.519 RESID 30 (K): H 8.305 8.305 8.239 0.066 RESID 31 (A): N 123.568 123.568 123.335 0.233 RESID 31 (A): C 174.002 174.002 176.658 -2.656 RESID 31 (A): CA 52.659 52.659 54.414 -1.756 RESID 31 (A): CB 16.561 16.561 18.433 -1.872 RESID 31 (A): H 7.776 7.776 7.260 0.516 RESID 32 (F): N 113.734 113.734 117.033 -3.299 RESID 32 (F): C 174.655 174.655 174.565 0.090 RESID 32 (F): CA 57.609 57.609 55.816 1.793 RESID 32 (F): CB 36.684 36.684 37.972 -1.288 RESID 32 (F): H 7.165 7.165 7.950 -0.785 RESID 33 (S): N 114.771 114.771 118.074 -3.303 RESID 33 (S): C 173.330 173.330 174.608 -1.278 RESID 33 (S): CA 56.575 56.575 56.144 0.431 RESID 33 (S): CB 62.710 62.710 64.056 -1.346 RESID 33 (S): H 7.103 7.103 7.456 -0.353 RESID 34 (P): C 178.587 178.587 178.007 0.580 RESID 34 (P): CA 65.758 65.758 65.200 0.558 RESID 34 (P): CB 30.853 30.853 31.756 -0.903 RESID 35 (E): N 116.146 116.146 118.291 -2.145 RESID 35 (E): C 177.344 177.344 178.456 -1.112 RESID 35 (E): CA 58.325 58.325 58.931 -0.606 RESID 35 (E): CB 28.896 28.896 29.478 -0.582 RESID 35 (E): H 8.524 8.524 7.673 0.851 RESID 36 (V): N 117.234 117.234 119.117 -1.883 RESID 36 (V): C 176.812 176.812 177.964 -1.152 RESID 36 (V): CA 64.662 64.662 66.255 -1.593 RESID 36 (V): CB 30.815 30.815 31.381 -0.566 RESID 36 (V): H 8.182 8.182 7.929 0.253 RESID 37 (I): N 119.576 119.576 120.507 -0.931 RESID 37 (I): C 175.364 175.364 174.950 0.414 RESID 37 (I): CA 67.294 67.294 67.265 0.029 RESID 37 (I): CB 34.073 34.073 35.463 -1.390 RESID 37 (I): H 7.438 7.438 7.520 -0.082 RESID 38 (P): C 180.208 180.208 179.045 1.163 RESID 38 (P): CA 64.949 64.949 65.941 -0.992 RESID 38 (P): CB 29.647 29.647 31.586 -1.939 RESID 39 (M): N 116.366 116.366 116.601 -0.235 RESID 39 (M): C 177.328 177.328 178.335 -1.007 RESID 39 (M): CA 57.774 57.774 57.321 0.453 RESID 39 (M): CB 31.107 31.107 31.572 -0.465 RESID 39 (M): H 7.018 7.018 7.528 -0.510 RESID 40 (F): N 120.980 120.980 121.016 -0.036 RESID 40 (F): C 178.739 178.739 177.077 1.662 RESID 40 (F): CA 61.458 61.458 61.609 -0.151 RESID 40 (F): CB 37.615 37.615 38.741 -1.126 RESID 40 (F): H 8.748 8.748 8.947 -0.199 RESID 41 (S): N 114.837 114.837 115.401 -0.564 RESID 41 (S): C 175.784 175.784 176.661 -0.877 RESID 41 (S): CA 61.979 61.979 61.376 0.603 RESID 41 (S): H 8.327 8.327 8.056 0.271 RESID 42 (A): N 122.409 122.409 124.950 -2.541 RESID 42 (A): C 180.423 180.423 179.919 0.504 RESID 42 (A): CA 54.191 54.191 54.553 -0.362 RESID 42 (A): CB 17.418 17.418 18.592 -1.174 RESID 42 (A): H 7.703 7.703 7.570 0.133 RESID 43 (L): C 176.663 176.663 178.517 -1.854 RESID 43 (L): CA 55.701 55.701 56.940 -1.239 RESID 44 (S): N 109.630 109.630 112.712 -3.082 RESID 44 (S): C 174.789 174.789 173.755 1.034 RESID 44 (S): CA 57.060 57.060 57.925 -0.865 RESID 44 (S): CB 62.801 62.801 62.673 0.128 RESID 44 (S): H 7.083 7.083 7.545 -0.462 RESID 45 (E): N 125.573 125.573 122.024 3.549 RESID 45 (E): C 178.209 178.209 177.471 0.738 RESID 45 (E): CA 57.828 57.828 57.525 0.303 RESID 45 (E): CB 28.286 28.286 29.195 -0.909 RESID 45 (E): H 7.005 7.005 7.212 -0.207 RESID 46 (G): N 115.883 115.883 110.950 4.933 RESID 46 (G): C 174.335 174.335 173.931 0.404 RESID 46 (G): CA 45.438 45.438 45.181 0.257 RESID 46 (G): H 9.218 9.218 8.608 0.610 RESID 47 (A): N 120.289 120.289 124.889 -4.600 RESID 47 (A): C 178.457 178.457 177.262 1.195 RESID 47 (A): CA 52.699 52.699 52.040 0.659 RESID 47 (A): CB 19.300 19.300 19.444 -0.144 RESID 47 (A): H 7.425 7.425 7.506 -0.081 RESID 48 (T): N 109.456 109.456 116.111 -6.655 RESID 48 (T): C 174.625 174.625 174.707 -0.082 RESID 48 (T): CA 59.497 59.497 60.160 -0.663 RESID 48 (T): CB 68.913 68.913 68.350 0.563 RESID 48 (T): H 8.714 8.714 8.042 0.672 RESID 49 (P): C 176.943 176.943 178.479 -1.536 RESID 49 (P): CA 66.751 66.751 66.298 0.453 RESID 49 (P): CB 29.736 29.736 31.674 -1.938 RESID 50 (Q): N 116.430 116.430 117.319 -0.889 RESID 50 (Q): C 178.919 178.919 177.847 1.072 RESID 50 (Q): CA 59.693 59.693 58.981 0.712 RESID 50 (Q): CB 28.084 28.084 28.019 0.065 RESID 50 (Q): H 8.343 8.343 8.412 -0.069 RESID 51 (D): N 120.777 120.777 120.557 0.220 RESID 51 (D): C 178.224 178.224 179.082 -0.858 RESID 51 (D): CA 57.243 57.243 57.312 -0.069 RESID 51 (D): CB 40.659 40.659 40.455 0.204 RESID 51 (D): H 7.911 7.911 7.664 0.247 RESID 52 (L): N 120.348 120.348 119.687 0.661 RESID 52 (L): C 178.982 178.982 178.819 0.163 RESID 52 (L): CA 57.719 57.719 58.102 -0.383 RESID 52 (L): CB 39.370 39.370 41.713 -2.343 RESID 52 (L): H 8.047 8.047 8.323 -0.276 RESID 53 (N): N 118.184 118.184 117.120 1.064 RESID 53 (N): C 178.149 178.149 177.447 0.702 RESID 53 (N): CA 56.040 56.040 56.542 -0.502 RESID 53 (N): CB 36.716 36.716 38.879 -2.163 RESID 53 (N): H 8.598 8.598 8.332 0.266 RESID 54 (T): N 120.221 120.221 118.161 2.060 RESID 54 (T): C 177.093 177.093 176.837 0.256 RESID 54 (T): CA 66.747 66.747 66.894 -0.147 RESID 54 (T): CB 67.605 67.605 68.584 -0.979 RESID 54 (T): H 8.376 8.376 8.053 0.323 RESID 55 (M): N 120.351 120.351 120.381 -0.030 RESID 55 (M): C 179.471 179.471 179.266 0.205 RESID 55 (M): CA 59.922 59.922 58.340 1.583 RESID 55 (M): CB 32.091 32.091 31.846 0.245 RESID 55 (M): H 7.899 7.899 8.076 -0.177 RESID 56 (L): N 121.056 121.056 119.684 1.372 RESID 56 (L): C 178.977 178.977 179.556 -0.579 RESID 56 (L): CA 57.792 57.792 57.548 0.244 RESID 56 (L): CB 40.223 40.223 41.418 -1.195 RESID 56 (L): H 8.531 8.531 8.004 0.527 RESID 57 (N): N 116.462 116.462 118.534 -2.072 RESID 57 (N): C 177.102 177.102 177.996 -0.894 RESID 57 (N): CA 54.773 54.773 56.517 -1.744 RESID 57 (N): CB 37.592 37.592 38.729 -1.137 RESID 57 (N): H 8.376 8.376 8.607 -0.231 RESID 58 (T): N 111.759 111.759 115.534 -3.775 RESID 58 (T): C 174.958 174.958 175.689 -0.731 RESID 58 (T): CA 63.640 63.640 65.867 -2.227 RESID 58 (T): CB 69.069 69.069 69.259 -0.190 RESID 58 (T): H 7.485 7.485 7.860 -0.375 RESID 59 (V): N 120.111 120.111 115.420 4.691 RESID 59 (V): C 175.994 175.994 176.618 -0.624 RESID 59 (V): CA 62.564 62.564 60.539 2.025 RESID 59 (V): CB 30.523 30.523 31.256 -0.733 RESID 59 (V): H 7.304 7.304 7.532 -0.228 RESID 60 (G): N 113.268 113.268 111.059 2.209 RESID 60 (G): C 174.472 174.472 175.266 -0.794 RESID 60 (G): CA 44.892 44.892 47.310 -2.418 RESID 60 (G): H 8.192 8.192 7.509 0.683 RESID 61 (G): N 108.982 108.982 108.566 0.416 RESID 61 (G): C 173.931 173.931 175.414 -1.483 RESID 61 (G): CA 44.891 44.891 45.980 -1.089 RESID 61 (G): H 8.208 8.208 8.395 -0.187 RESID 62 (H): N 119.366 119.366 122.951 -3.585 RESID 62 (H): CA 55.375 55.375 55.865 -0.491 RESID 62 (H): CB 28.338 28.338 27.863 0.475 RESID 62 (H): H 8.250 8.250 7.761 0.489 RESID 63 (Q): N 120.109 120.109 124.961 -4.852 RESID 63 (Q): C 178.616 178.616 176.988 1.628 RESID 63 (Q): CA 60.120 60.120 59.384 0.736 RESID 63 (Q): CB 27.520 27.520 28.794 -1.274 RESID 63 (Q): H 8.314 8.314 8.021 0.293 RESID 64 (A): N 122.074 122.074 123.135 -1.061 RESID 64 (A): C 180.645 180.645 179.395 1.250 RESID 64 (A): CA 54.781 54.781 54.793 -0.012 RESID 64 (A): CB 16.830 16.830 17.936 -1.106 RESID 64 (A): H 8.641 8.641 8.499 0.142 RESID 65 (A): N 122.037 122.037 121.793 0.244 RESID 65 (A): C 179.165 179.165 179.222 -0.057 RESID 65 (A): CA 54.300 54.300 55.082 -0.782 RESID 65 (A): CB 17.403 17.403 18.587 -1.184 RESID 65 (A): H 7.947 7.947 8.295 -0.348 RESID 66 (M): N 115.905 115.905 118.476 -2.571 RESID 66 (M): C 179.427 179.427 178.328 1.099 RESID 66 (M): CA 56.210 56.210 58.299 -2.089 RESID 66 (M): CB 29.680 29.680 31.967 -2.287 RESID 66 (M): H 8.328 8.328 8.497 -0.169 RESID 67 (Q): N 120.620 120.620 118.697 1.923 RESID 67 (Q): C 178.381 178.381 178.654 -0.273 RESID 67 (Q): CA 58.494 58.494 58.799 -0.305 RESID 67 (Q): CB 26.902 26.902 28.159 -1.257 RESID 67 (Q): H 8.177 8.177 8.232 -0.055 RESID 68 (M): N 119.708 119.708 119.501 0.207 RESID 68 (M): C 179.669 179.669 178.807 0.862 RESID 68 (M): CA 58.422 58.422 57.645 0.777 RESID 68 (M): CB 31.717 31.717 31.766 -0.049 RESID 68 (M): H 7.565 7.565 7.780 -0.215 RESID 69 (L): N 123.233 123.233 120.192 3.041 RESID 69 (L): C 178.454 178.454 178.930 -0.476 RESID 69 (L): CA 58.509 58.509 58.094 0.415 RESID 69 (L): CB 40.712 40.712 41.099 -0.387 RESID 69 (L): H 8.292 8.292 8.487 -0.195 RESID 70 (K): N 119.545 119.545 120.176 -0.631 RESID 70 (K): C 178.891 178.891 178.648 0.243 RESID 70 (K): CA 59.369 59.369 60.397 -1.028 RESID 70 (K): CB 30.800 30.800 32.279 -1.479 RESID 70 (K): H 8.309 8.309 8.366 -0.057 RESID 71 (E): N 119.052 119.052 118.207 0.845 RESID 71 (E): C 179.463 179.463 179.103 0.360 RESID 71 (E): CA 59.085 59.085 59.115 -0.030 RESID 71 (E): CB 28.395 28.395 29.194 -0.799 RESID 71 (E): H 8.167 8.167 7.954 0.213 RESID 72 (T): N 117.959 117.959 118.062 -0.103 RESID 72 (T): C 175.916 175.916 176.447 -0.531 RESID 72 (T): CA 66.929 66.929 67.322 -0.393 RESID 72 (T): CB 68.245 68.245 68.875 -0.630 RESID 72 (T): H 7.798 7.798 7.688 0.110 RESID 73 (I): N 122.304 122.304 121.868 0.436 RESID 73 (I): C 176.862 176.862 177.566 -0.704 RESID 73 (I): CA 65.578 65.578 65.602 -0.024 RESID 73 (I): CB 37.005 37.005 37.932 -0.927 RESID 73 (I): H 8.264 8.264 8.514 -0.250 RESID 74 (N): N 116.969 116.969 117.665 -0.696 RESID 74 (N): C 178.642 178.642 177.308 1.334 RESID 74 (N): CA 55.608 55.608 56.512 -0.904 RESID 74 (N): CB 36.993 36.993 38.365 -1.372 RESID 74 (N): H 8.168 8.168 8.515 -0.347 RESID 75 (E): N 122.119 122.119 120.306 1.813 RESID 75 (E): C 179.549 179.549 178.723 0.826 RESID 75 (E): CA 58.922 58.922 59.547 -0.625 RESID 75 (E): CB 28.408 28.408 29.597 -1.189 RESID 75 (E): H 7.917 7.917 7.894 0.023 RESID 76 (E): N 120.864 120.864 119.273 1.591 RESID 76 (E): C 179.419 179.419 178.566 0.853 RESID 76 (E): CA 57.666 57.666 58.298 -0.632 RESID 76 (E): CB 26.090 26.090 28.159 -2.069 RESID 76 (E): H 8.093 8.093 8.071 0.022 RESID 77 (A): N 124.313 124.313 121.270 3.043 RESID 77 (A): C 178.886 178.886 179.549 -0.663 RESID 77 (A): CA 54.409 54.409 54.861 -0.452 RESID 77 (A): CB 16.646 16.646 17.936 -1.290 RESID 77 (A): H 8.252 8.252 7.867 0.385 RESID 78 (A): N 119.677 119.677 120.715 -1.038 RESID 78 (A): C 181.363 181.363 179.663 1.700 RESID 78 (A): CA 54.216 54.216 54.804 -0.588 RESID 78 (A): CB 16.780 16.780 18.346 -1.566 RESID 78 (A): H 7.448 7.448 7.658 -0.210 RESID 79 (E): N 121.439 121.439 119.020 2.419 RESID 79 (E): C 178.435 178.435 178.569 -0.134 RESID 79 (E): CA 58.108 58.108 58.956 -0.848 RESID 79 (E): CB 28.086 28.086 29.613 -1.527 RESID 79 (E): H 7.703 7.703 7.624 0.079 RESID 80 (W): N 121.542 121.542 122.334 -0.792 RESID 80 (W): C 179.638 179.638 178.106 1.532 RESID 80 (W): CA 61.332 61.332 60.517 0.814 RESID 80 (W): CB 28.839 28.839 29.874 -1.035 RESID 80 (W): H 8.403 8.403 8.756 -0.353 RESID 81 (D): N 120.032 120.032 119.230 0.802 RESID 81 (D): C 178.560 178.560 178.199 0.361 RESID 81 (D): CA 57.136 57.136 56.932 0.204 RESID 81 (D): CB 38.998 38.998 40.552 -1.554 RESID 81 (D): H 8.160 8.160 8.153 0.007 RESID 82 (R): N 121.010 121.010 118.835 2.175 RESID 82 (R): C 178.218 178.218 178.318 -0.100 RESID 82 (R): CA 58.773 58.773 58.644 0.129 RESID 82 (R): CB 29.634 29.634 30.353 -0.719 RESID 82 (R): H 7.773 7.773 7.350 0.423 RESID 83 (L): N 117.073 117.073 119.220 -2.147 RESID 83 (L): C 176.303 176.303 176.544 -0.241 RESID 83 (L): CA 54.728 54.728 56.337 -1.609 RESID 83 (L): CB 41.595 41.595 42.626 -1.031 RESID 83 (L): H 7.524 7.524 7.767 -0.243 RESID 84 (H): N 117.332 117.332 115.836 1.496 RESID 84 (H): CA 52.667 52.667 52.791 -0.124 RESID 84 (H): CB 26.492 26.492 28.933 -2.441 RESID 84 (H): H 7.605 7.605 7.944 -0.339 RESID 85 (P): C 177.121 177.121 177.227 -0.106 RESID 85 (P): CA 62.693 62.693 62.453 0.240 RESID 85 (P): CB 30.970 30.970 32.369 -1.399 RESID 86 (V): N 121.026 121.026 119.577 1.449 RESID 86 (V): C 176.285 176.285 175.371 0.914 RESID 86 (V): CA 61.702 61.702 62.471 -0.769 RESID 86 (V): CB 31.980 31.980 32.071 -0.091 RESID 86 (V): H 8.128 8.128 8.311 -0.183 RESID 87 (H): N 125.331 125.331 126.191 -0.860 RESID 87 (H): CA 55.413 55.413 55.641 -0.228 RESID 87 (H): CB 29.192 29.192 31.416 -2.224 RESID 87 (H): H 8.764 8.764 8.734 0.030 RESID 88 (A): N 127.669 127.669 129.269 -1.600 RESID 88 (A): C 177.486 177.486 178.120 -0.634 RESID 88 (A): CA 51.838 51.838 52.355 -0.517 RESID 88 (A): CB 18.382 18.382 18.623 -0.241 RESID 88 (A): H 8.390 8.390 8.525 -0.135 RESID 89 (G): N 109.329 109.329 107.751 1.578 RESID 89 (G): C 171.236 171.236 172.639 -1.403 RESID 89 (G): CA 43.948 43.948 44.372 -0.424 RESID 89 (G): H 7.941 7.941 7.226 0.715 RESID 90 (P): C 176.958 176.958 175.963 0.995 RESID 90 (P): CA 62.511 62.511 62.439 0.072 RESID 90 (P): CB 31.228 31.228 32.302 -1.074 RESID 91 (I): N 122.182 122.182 121.557 0.625 RESID 91 (I): C 175.783 175.783 176.092 -0.309 RESID 91 (I): CA 59.715 59.715 59.391 0.325 RESID 91 (I): CB 37.690 37.690 37.476 0.214 RESID 91 (I): H 8.241 8.241 8.173 0.068 RESID 92 (A): N 130.752 130.752 130.258 0.494 RESID 92 (A): C 175.049 175.049 176.974 -1.925 RESID 92 (A): CA 50.053 50.053 50.923 -0.870 RESID 92 (A): CB 17.025 17.025 18.545 -1.520 RESID 92 (A): H 8.263 8.263 8.373 -0.110 RESID 93 (P): C 178.175 178.175 177.202 0.973 RESID 93 (P): CA 63.531 63.531 64.580 -1.049 RESID 93 (P): CB 30.598 30.598 31.837 -1.240 RESID 94 (G): N 112.274 112.274 104.294 7.980 RESID 94 (G): C 174.269 174.269 173.715 0.554 RESID 94 (G): CA 44.950 44.950 44.810 0.140 RESID 94 (G): H 8.613 8.613 8.126 0.487 RESID 95 (Q): N 120.049 120.049 118.894 1.155 RESID 95 (Q): C 175.195 175.195 174.862 0.333 RESID 95 (Q): CA 54.181 54.181 54.794 -0.613 RESID 95 (Q): CB 28.964 28.964 31.293 -2.329 RESID 95 (Q): H 7.788 7.788 7.778 0.010 RESID 96 (M): N 121.542 121.542 118.781 2.761 RESID 96 (M): C 176.075 176.075 176.121 -0.046 RESID 96 (M): CA 54.302 54.302 54.422 -0.120 RESID 96 (M): CB 33.487 33.487 34.510 -1.023 RESID 96 (M): H 8.414 8.414 8.292 0.122 RESID 97 (R): N 123.895 123.895 125.108 -1.213 RESID 97 (R): C 174.886 174.886 176.226 -1.340 RESID 97 (R): CA 54.851 54.851 56.217 -1.366 RESID 97 (R): CB 29.102 29.102 31.393 -2.291 RESID 97 (R): H 8.668 8.668 8.560 0.108 RESID 98 (E): N 123.454 123.454 125.748 -2.294 RESID 98 (E): C 174.698 174.698 175.048 -0.350 RESID 98 (E): CA 53.934 53.934 54.138 -0.204 RESID 98 (E): CB 28.870 28.870 29.488 -0.617 RESID 98 (E): H 8.640 8.640 8.786 -0.146 RESID 99 (P): C 177.310 177.310 176.866 0.444 RESID 99 (P): CA 62.255 62.255 62.039 0.216 RESID 100 (R): N 122.249 122.249 120.394 1.855 RESID 100 (R): C 178.541 178.541 178.600 -0.059 RESID 100 (R): CA 52.791 52.791 54.721 -1.930 RESID 100 (R): CB 29.651 29.651 31.234 -1.583 RESID 100 (R): H 9.705 9.705 8.556 1.149 RESID 101 (G): N 117.171 117.171 108.333 8.838 RESID 101 (G): C 176.082 176.082 175.888 0.194 RESID 101 (G): CA 47.978 47.978 47.748 0.230 RESID 101 (G): H 11.576 11.576 9.205 2.371 RESID 102 (S): N 115.107 115.107 115.085 0.022 RESID 102 (S): C 176.928 176.928 176.305 0.623 RESID 102 (S): CA 60.505 60.505 60.679 -0.174 RESID 102 (S): CB 61.273 61.273 62.379 -1.105 RESID 102 (S): H 9.200 9.200 8.353 0.847 RESID 103 (D): N 123.327 123.327 123.262 0.065 RESID 103 (D): C 179.792 179.792 177.923 1.869 RESID 103 (D): CA 56.436 56.436 56.994 -0.558 RESID 103 (D): CB 40.660 40.660 40.493 0.167 RESID 103 (D): H 7.313 7.313 7.383 -0.070 RESID 104 (I): N 126.089 126.089 119.042 7.047 RESID 104 (I): C 172.708 172.708 176.536 -3.828 RESID 104 (I): CA 65.268 65.268 64.033 1.235 RESID 104 (I): CB 35.733 35.733 37.449 -1.716 RESID 104 (I): H 7.376 7.376 7.471 -0.095 RESID 105 (A): N 112.574 112.574 118.256 -5.682 RESID 105 (A): C 177.245 177.245 177.580 -0.335 RESID 105 (A): CA 50.158 50.158 51.647 -1.489 RESID 105 (A): CB 17.583 17.583 19.132 -1.549 RESID 105 (A): H 6.905 6.905 7.559 -0.654 RESID 106 (G): N 102.545 102.545 106.755 -4.210 RESID 106 (G): C 173.806 173.806 175.464 -1.658 RESID 106 (G): CA 44.935 44.935 45.842 -0.907 RESID 106 (G): H 6.901 6.901 7.356 -0.455 RESID 107 (T): N 113.545 113.545 115.417 -1.872 RESID 107 (T): C 176.994 176.994 175.833 1.161 RESID 107 (T): CA 63.491 63.491 65.199 -1.708 RESID 107 (T): CB 68.163 68.163 68.888 -0.725 RESID 107 (T): H 8.167 8.167 7.839 0.328 RESID 108 (T): N 106.587 106.587 111.844 -5.257 RESID 108 (T): C 173.286 173.286 174.080 -0.794 RESID 108 (T): CA 60.644 60.644 61.607 -0.963 RESID 108 (T): CB 68.841 68.841 69.860 -1.019 RESID 108 (T): H 7.078 7.078 7.631 -0.553 RESID 109 (S): N 112.545 112.545 117.205 -4.660 RESID 109 (S): C 174.072 174.072 173.519 0.553 RESID 109 (S): CA 53.759 53.759 56.965 -3.206 RESID 109 (S): CB 65.925 65.925 65.127 0.798 RESID 109 (S): H 7.063 7.063 7.725 -0.662 RESID 110 (T): N 113.000 113.000 115.348 -2.348 RESID 110 (T): C 175.876 175.876 176.443 -0.567 RESID 110 (T): CA 59.109 59.109 60.415 -1.306 RESID 110 (T): CB 70.769 70.769 70.608 0.161 RESID 110 (T): H 8.787 8.787 8.218 0.569 RESID 111 (L): N 122.955 122.955 119.590 3.365 RESID 111 (L): C 178.190 178.190 178.350 -0.160 RESID 111 (L): CA 57.509 57.509 58.067 -0.558 RESID 111 (L): CB 39.984 39.984 40.917 -0.933 RESID 111 (L): H 8.744 8.744 8.450 0.294 RESID 112 (Q): N 116.038 116.038 120.203 -4.165 RESID 112 (Q): C 179.694 179.694 178.012 1.682 RESID 112 (Q): CA 59.104 59.104 59.087 0.016 RESID 112 (Q): CB 26.831 26.831 27.795 -0.964 RESID 112 (Q): H 8.087 8.087 8.656 -0.569 RESID 113 (E): N 121.141 121.141 119.349 1.792 RESID 113 (E): C 177.739 177.739 178.778 -1.039 RESID 113 (E): CA 58.363 58.363 59.071 -0.708 RESID 113 (E): CB 28.268 28.268 29.215 -0.947 RESID 113 (E): H 7.597 7.597 7.644 -0.047 RESID 114 (Q): N 118.191 118.191 119.055 -0.864 RESID 114 (Q): C 178.242 178.242 178.723 -0.481 RESID 114 (Q): CA 59.584 59.584 59.303 0.281 RESID 114 (Q): CB 26.944 26.944 28.997 -2.054 RESID 114 (Q): H 7.939 7.939 8.086 -0.147 RESID 115 (I): N 118.450 118.450 119.940 -1.490 RESID 115 (I): C 179.560 179.560 178.173 1.387 RESID 115 (I): CA 65.128 65.128 64.978 0.150 RESID 115 (I): CB 37.374 37.374 37.638 -0.264 RESID 115 (I): H 8.568 8.568 8.632 -0.064 RESID 116 (G): N 111.333 111.333 108.020 3.313 RESID 116 (G): C 176.068 176.068 176.782 -0.714 RESID 116 (G): CA 46.753 46.753 46.889 -0.136 RESID 116 (G): H 8.096 8.096 8.203 -0.107 RESID 117 (W): N 121.898 121.898 123.491 -1.593 RESID 117 (W): C 178.922 178.922 178.265 0.657 RESID 117 (W): CA 61.621 61.621 59.589 2.032 RESID 117 (W): CB 26.857 26.857 29.257 -2.400 RESID 117 (W): H 8.209 8.209 8.035 0.174 RESID 118 (M): N 116.542 116.542 117.709 -1.167 RESID 118 (M): C 177.388 177.388 177.194 0.194 RESID 118 (M): CA 59.236 59.236 58.788 0.448 RESID 118 (M): CB 33.926 33.926 32.963 0.963 RESID 118 (M): H 8.444 8.444 8.315 0.129 RESID 119 (T): N 105.059 105.059 108.337 -3.278 RESID 119 (T): C 173.698 173.698 174.624 -0.926 RESID 119 (T): CA 60.733 60.733 61.560 -0.827 RESID 119 (T): CB 69.513 69.513 69.040 0.473 RESID 119 (T): H 7.846 7.846 7.800 0.046 RESID 120 (H): N 123.771 123.771 123.189 0.582 RESID 120 (H): CA 56.833 56.833 56.505 0.328 RESID 120 (H): CB 28.064 28.064 31.436 -3.372 RESID 120 (H): H 7.164 7.164 7.647 -0.483 RESID 121 (N): N 119.903 119.903 121.286 -1.383 RESID 121 (N): C 172.676 172.676 173.399 -0.723 RESID 121 (N): CA 48.856 48.856 51.680 -2.824 RESID 121 (N): CB 39.097 39.097 38.697 0.400 RESID 121 (N): H 7.343 7.343 7.366 -0.023 RESID 123 (P): C 177.534 177.534 176.357 1.177 RESID 123 (P): CA 63.741 63.741 62.833 0.908 RESID 123 (P): CB 31.775 31.775 32.173 -0.398 RESID 124 (I): N 122.849 122.849 122.115 0.734 RESID 124 (I): C 176.283 176.283 174.798 1.485 RESID 124 (I): CA 58.730 58.730 57.254 1.476 RESID 124 (I): CB 37.233 37.233 38.071 -0.838 RESID 124 (I): H 8.169 8.169 8.643 -0.474 RESID 125 (P): C 176.868 176.868 177.147 -0.279 RESID 125 (P): CA 62.385 62.385 62.130 0.255 RESID 125 (P): CB 27.782 27.782 29.939 -2.157 RESID 126 (V): N 116.294 116.294 118.483 -2.189 RESID 126 (V): C 176.590 176.590 177.149 -0.559 RESID 126 (V): CA 65.363 65.363 65.839 -0.476 RESID 126 (V): CB 29.835 29.835 30.529 -0.694 RESID 126 (V): H 8.970 8.970 8.119 0.851 RESID 127 (G): N 106.447 106.447 108.796 -2.349 RESID 127 (G): C 174.703 174.703 175.518 -0.815 RESID 127 (G): CA 46.749 46.749 47.247 -0.498 RESID 127 (G): H 7.652 7.652 8.432 -0.780 RESID 128 (E): N 121.623 121.623 122.051 -0.428 RESID 128 (E): C 179.564 179.564 178.778 0.786 RESID 128 (E): CA 57.803 57.803 58.955 -1.152 RESID 128 (E): CB 28.431 28.431 29.479 -1.048 RESID 128 (E): H 7.487 7.487 7.575 -0.088 RESID 129 (I): N 121.512 121.512 120.070 1.442 RESID 129 (I): C 176.160 176.160 177.307 -1.147 RESID 129 (I): CA 64.812 64.812 64.932 -0.120 RESID 129 (I): CB 37.048 37.048 37.527 -0.479 RESID 129 (I): H 7.989 7.989 7.934 0.055 RESID 130 (Y): N 117.173 117.173 119.456 -2.283 RESID 130 (Y): C 178.253 178.253 177.081 1.172 RESID 130 (Y): CA 55.781 55.781 59.833 -4.052 RESID 130 (Y): CB 35.821 35.821 37.800 -1.979 RESID 130 (Y): H 7.165 7.165 7.630 -0.465 RESID 131 (K): N 116.783 116.783 119.504 -2.721 RESID 131 (K): C 177.704 177.704 178.639 -0.935 RESID 131 (K): CA 59.987 59.987 59.832 0.155 RESID 131 (K): CB 31.065 31.065 32.251 -1.186 RESID 131 (K): H 7.893 7.893 7.787 0.106 RESID 132 (R): N 118.109 118.109 119.961 -1.852 RESID 132 (R): C 179.163 179.163 178.778 0.385 RESID 132 (R): CA 59.443 59.443 59.006 0.437 RESID 132 (R): CB 28.311 28.311 29.490 -1.179 RESID 132 (R): H 7.444 7.444 7.795 -0.351 RESID 133 (W): N 122.208 122.208 118.675 3.533 RESID 133 (W): C 178.412 178.412 178.896 -0.484 RESID 133 (W): CA 57.982 57.982 58.984 -1.002 RESID 133 (W): CB 28.473 28.473 28.488 -0.015 RESID 133 (W): H 7.848 7.848 7.515 0.333 RESID 134 (I): N 119.377 119.377 120.017 -0.640 RESID 134 (I): C 178.229 178.229 178.279 -0.050 RESID 134 (I): CA 64.967 64.967 65.804 -0.837 RESID 134 (I): CB 36.899 36.899 37.480 -0.581 RESID 134 (I): H 8.366 8.366 7.918 0.448 RESID 135 (I): N 121.583 121.583 120.044 1.539 RESID 135 (I): C 178.458 178.458 178.096 0.362 RESID 135 (I): CA 65.759 65.759 65.418 0.341 RESID 135 (I): CB 36.560 36.560 37.643 -1.083 RESID 135 (I): H 8.721 8.721 8.161 0.560 RESID 136 (L): N 122.910 122.910 120.931 1.979 RESID 136 (L): C 180.667 180.667 179.167 1.500 RESID 136 (L): CA 58.390 58.390 57.776 0.614 RESID 136 (L): CB 40.278 40.278 40.713 -0.435 RESID 136 (L): H 8.195 8.195 8.290 -0.095 RESID 137 (G): N 108.295 108.295 106.913 1.382 RESID 137 (G): C 175.559 175.559 176.367 -0.808 RESID 137 (G): CA 47.061 47.061 47.172 -0.111 RESID 137 (G): H 8.105 8.105 8.028 0.077 RESID 138 (L): N 123.082 123.082 122.574 0.508 RESID 138 (L): C 178.850 178.850 178.646 0.204 RESID 138 (L): CA 57.568 57.568 57.767 -0.199 RESID 138 (L): CB 40.986 40.986 41.610 -0.624 RESID 138 (L): H 9.333 9.333 8.341 0.992 RESID 139 (N): N 117.938 117.938 117.407 0.531 RESID 139 (N): C 177.742 177.742 177.274 0.468 RESID 139 (N): CA 56.583 56.583 56.531 0.052 RESID 139 (N): CB 38.574 38.574 38.354 0.220 RESID 139 (N): H 8.607 8.607 8.349 0.258 RESID 140 (K): N 119.634 119.634 120.392 -0.758 RESID 140 (K): C 178.941 178.941 179.036 -0.095 RESID 140 (K): CA 59.532 59.532 59.389 0.143 RESID 140 (K): CB 31.590 31.590 32.365 -0.775 RESID 140 (K): H 7.489 7.489 7.561 -0.072 RESID 141 (I): N 120.495 120.495 119.801 0.694 RESID 141 (I): C 178.242 178.242 177.800 0.442 RESID 141 (I): CA 64.715 64.715 65.306 -0.591 RESID 141 (I): CB 37.361 37.361 38.178 -0.817 RESID 141 (I): H 7.820 7.820 7.879 -0.059 RESID 142 (V): N 118.963 118.963 118.155 0.808 RESID 142 (V): C 178.837 178.837 177.872 0.965 RESID 142 (V): CA 65.102 65.102 65.870 -0.768 RESID 142 (V): CB 30.802 30.802 31.658 -0.856 RESID 142 (V): H 8.420 8.420 8.222 0.198 RESID 143 (R): N 118.110 118.110 118.966 -0.856 RESID 143 (R): C 177.905 177.905 178.274 -0.369 RESID 143 (R): CA 58.020 58.020 59.227 -1.208 RESID 143 (R): CB 29.103 29.103 30.632 -1.529 RESID 143 (R): H 7.513 7.513 7.998 -0.485 RESID 144 (M): N 118.063 118.063 116.611 1.452 RESID 144 (M): CA 57.002 57.002 55.930 1.072 RESID 144 (M): CB 31.937 31.937 32.391 -0.454 RESID 144 (M): H 7.708 7.708 7.585 0.123 RESID 150 (I): C 175.950 175.950 177.908 -1.958 RESID 150 (I): CA 54.937 54.937 64.149 -9.212 RESID 151 (L): N 121.739 121.739 118.969 2.770 RESID 151 (L): C 179.081 179.081 177.233 1.848 RESID 151 (L): CA 57.887 57.887 57.135 0.752 RESID 151 (L): CB 40.276 40.276 42.082 -1.806 RESID 151 (L): H 8.088 8.088 7.888 0.200 RESID 152 (D): N 116.919 116.919 117.440 -0.521 RESID 152 (D): CA 54.733 54.733 53.279 1.454 RESID 152 (D): CB 37.577 37.577 41.293 -3.716 RESID 152 (D): H 8.280 8.280 8.146 0.134 RESID 154 (R): C 175.767 175.767 175.072 0.695 RESID 154 (R): CA 53.765 53.765 53.697 0.068 RESID 154 (R): CB 31.828 31.828 32.302 -0.474 RESID 155 (Q): N 127.597 127.597 124.074 3.523 RESID 155 (Q): C 177.138 177.138 175.626 1.512 RESID 155 (Q): CA 55.402 55.402 55.778 -0.376 RESID 155 (Q): CB 26.369 26.369 29.233 -2.864 RESID 155 (Q): H 7.702 7.702 7.619 0.083 RESID 156 (G): N 116.971 116.971 112.717 4.254 RESID 156 (G): C 173.487 173.487 175.024 -1.537 RESID 156 (G): CA 44.620 44.620 43.034 1.586 RESID 156 (G): H 9.766 9.766 8.472 1.294 RESID 157 (P): C 177.024 177.024 177.082 -0.058 RESID 157 (P): CA 65.236 65.236 64.648 0.588 RESID 158 (K): N 115.398 115.398 113.792 1.606 RESID 158 (K): C 175.647 175.647 176.036 -0.389 RESID 158 (K): CA 53.552 53.552 55.057 -1.505 RESID 158 (K): CB 31.288 31.288 33.283 -1.995 RESID 158 (K): H 8.449 8.449 7.806 0.643 RESID 159 (E): N 126.015 126.015 122.830 3.185 RESID 159 (E): C 174.613 174.613 174.915 -0.302 RESID 159 (E): CA 53.094 53.094 54.193 -1.099 RESID 159 (E): CB 30.960 30.960 29.646 1.314 RESID 159 (E): H 6.965 6.965 7.584 -0.619 RESID 160 (P): C 177.549 177.549 177.247 0.302 RESID 160 (P): CA 62.981 62.981 63.275 -0.294 RESID 160 (P): CB 31.569 31.569 32.192 -0.623 RESID 161 (F): N 128.330 128.330 125.098 3.232 RESID 161 (F): C 176.802 176.802 176.890 -0.088 RESID 161 (F): CA 62.509 62.509 62.285 0.224 RESID 161 (F): CB 38.425 38.425 39.756 -1.331 RESID 161 (F): H 9.365 9.365 9.159 0.206 RESID 162 (R): N 115.935 115.935 117.755 -1.820 RESID 162 (R): C 177.306 177.306 177.718 -0.412 RESID 162 (R): CA 59.309 59.309 59.167 0.142 RESID 162 (R): CB 28.973 28.973 28.994 -0.021 RESID 162 (R): H 8.955 8.955 8.509 0.446 RESID 163 (D): N 119.341 119.341 120.910 -1.569 RESID 163 (D): C 178.200 178.200 178.052 0.148 RESID 163 (D): CA 56.673 56.673 56.893 -0.220 RESID 163 (D): CB 39.404 39.404 40.444 -1.040 RESID 163 (D): H 6.915 6.915 7.772 -0.857 RESID 164 (Y): N 124.517 124.517 122.011 2.506 RESID 164 (Y): C 176.010 176.010 176.919 -0.909 RESID 164 (Y): CA 59.022 59.022 61.051 -2.029 RESID 164 (Y): CB 37.334 37.334 38.215 -0.881 RESID 164 (Y): H 7.449 7.449 7.623 -0.174 RESID 165 (V): N 120.308 120.308 118.692 1.616 RESID 165 (V): C 177.809 177.809 178.082 -0.273 RESID 165 (V): CA 66.119 66.119 66.944 -0.825 RESID 165 (V): CB 30.516 30.516 30.433 0.083 RESID 165 (V): H 8.233 8.233 7.954 0.279 RESID 166 (D): N 118.556 118.556 119.827 -1.271 RESID 166 (D): C 178.967 178.967 178.668 0.299 RESID 166 (D): CA 57.397 57.397 57.507 -0.110 RESID 166 (D): CB 40.402 40.402 40.666 -0.264 RESID 166 (D): H 7.477 7.477 7.824 -0.347 RESID 167 (R): N 119.305 119.305 119.430 -0.125 RESID 167 (R): C 179.130 179.130 178.722 0.408 RESID 167 (R): CA 59.632 59.632 59.008 0.624 RESID 167 (R): CB 29.301 29.301 29.818 -0.517 RESID 167 (R): H 7.763 7.763 7.937 -0.174 RESID 168 (F): N 124.615 124.615 121.977 2.638 RESID 168 (F): CA 61.879 61.879 61.514 0.365 RESID 168 (F): H 8.964 8.964 8.599 0.365 RESID 193 (N): C 175.073 175.073 173.882 1.191 RESID 193 (N): CA 52.412 52.412 52.794 -0.382 RESID 193 (N): CB 37.527 37.527 39.440 -1.913 RESID 194 (A): N 124.930 124.930 122.563 2.367 RESID 194 (A): C 175.707 175.707 177.025 -1.318 RESID 194 (A): CA 51.299 51.299 52.082 -0.783 RESID 194 (A): CB 17.885 17.885 19.711 -1.826 RESID 194 (A): H 7.170 7.170 7.436 -0.266 RESID 195 (N): N 119.594 119.594 119.431 0.163 RESID 195 (N): C 172.979 172.979 175.224 -2.245 RESID 195 (N): CA 50.967 50.967 52.303 -1.336 RESID 195 (N): CB 34.808 34.808 37.762 -2.954 RESID 195 (N): H 8.983 8.983 8.155 0.828 RESID 196 (P): C 178.957 178.957 178.155 0.802 RESID 196 (P): CA 66.313 66.313 66.122 0.191 RESID 196 (P): CB 31.188 31.188 31.808 -0.620 RESID 197 (D): N 115.874 115.874 116.832 -0.958 RESID 197 (D): C 179.114 179.114 178.348 0.766 RESID 197 (D): CA 56.882 56.882 56.707 0.175 RESID 197 (D): CB 40.320 40.320 40.763 -0.443 RESID 197 (D): H 7.625 7.625 9.327 -1.702 RESID 198 (C): N 116.924 116.924 117.606 -0.682 RESID 198 (C): C 176.465 176.465 176.468 -0.003 RESID 198 (C): CA 63.169 63.169 60.821 2.348 RESID 198 (C): CB 27.167 27.167 27.673 -0.506 RESID 198 (C): H 8.464 8.464 7.895 0.569 RESID 199 (K): N 122.133 122.133 122.054 0.079 RESID 199 (K): C 178.115 178.115 178.718 -0.603 RESID 199 (K): CA 60.964 60.964 59.953 1.011 RESID 199 (K): CB 31.361 31.361 31.948 -0.587 RESID 199 (K): H 9.412 9.412 8.473 0.939 RESID 200 (T): N 113.262 113.262 114.812 -1.550 RESID 200 (T): C 176.415 176.415 176.452 -0.037 RESID 200 (T): CA 66.219 66.219 66.488 -0.269 RESID 200 (T): CB 68.297 68.297 68.452 -0.155 RESID 200 (T): H 7.494 7.494 7.654 -0.160 RESID 201 (I): N 122.732 122.732 120.094 2.638 RESID 201 (I): C 178.415 178.415 178.138 0.277 RESID 201 (I): CA 63.967 63.967 62.947 1.020 RESID 201 (I): CB 37.242 37.242 37.151 0.091 RESID 201 (I): H 6.728 6.728 7.162 -0.434 RESID 202 (L): N 119.251 119.251 120.839 -1.588 RESID 202 (L): C 180.658 180.658 179.178 1.480 RESID 202 (L): CA 57.064 57.064 57.967 -0.902 RESID 202 (L): CB 40.987 40.987 41.419 -0.432 RESID 202 (L): H 8.385 8.385 8.487 -0.102 RESID 203 (K): N 119.240 119.240 119.162 0.078 RESID 203 (K): C 178.347 178.347 176.979 1.368 RESID 203 (K): CA 58.297 58.297 57.257 1.040 RESID 203 (K): CB 30.704 30.704 32.218 -1.514 RESID 203 (K): H 8.395 8.395 8.442 -0.047 RESID 204 (A): N 120.584 120.584 120.921 -0.337 RESID 204 (A): C 178.811 178.811 177.599 1.212 RESID 204 (A): CA 52.939 52.939 51.724 1.215 RESID 204 (A): CB 17.462 17.462 19.235 -1.773 RESID 204 (A): H 7.115 7.115 7.404 -0.289 RESID 205 (L): N 118.684 118.684 120.431 -1.747 RESID 205 (L): C 178.468 178.468 177.429 1.039 RESID 205 (L): CA 55.890 55.890 54.343 1.547 RESID 205 (L): CB 41.404 41.404 42.406 -1.002 RESID 205 (L): H 7.352 7.352 7.239 0.113 RESID 206 (G): N 104.984 104.984 107.513 -2.529 RESID 206 (G): C 171.732 171.732 174.597 -2.865 RESID 206 (G): CA 43.912 43.912 44.353 -0.441 RESID 206 (G): H 7.381 7.381 8.363 -0.982 RESID 207 (P): C 178.227 178.227 177.669 0.558 RESID 207 (P): CA 63.017 63.017 63.802 -0.785 RESID 207 (P): CB 30.945 30.945 32.031 -1.086 RESID 208 (G): N 110.320 110.320 106.598 3.722 RESID 208 (G): C 174.622 174.622 173.557 1.065 RESID 208 (G): CA 44.911 44.911 44.460 0.451 RESID 208 (G): H 8.686 8.686 8.297 0.389 RESID 209 (A): N 123.707 123.707 124.894 -1.187 RESID 209 (A): C 177.737 177.737 177.467 0.270 RESID 209 (A): CA 52.003 52.003 52.566 -0.563 RESID 209 (A): CB 18.744 18.744 19.238 -0.494 RESID 209 (A): H 7.150 7.150 7.861 -0.711 RESID 210 (T): N 113.619 113.619 114.803 -1.184 RESID 210 (T): C 175.876 175.876 176.091 -0.215 RESID 210 (T): CA 60.024 60.024 60.775 -0.751 RESID 210 (T): CB 70.901 70.901 70.147 0.754 RESID 210 (T): H 8.527 8.527 7.845 0.682 RESID 211 (L): N 122.955 122.955 124.310 -1.355 RESID 211 (L): C 179.156 179.156 179.272 -0.116 RESID 211 (L): CA 57.708 57.708 58.733 -1.024 RESID 211 (L): CB 40.105 40.105 41.355 -1.250 RESID 211 (L): H 8.744 8.744 8.724 0.020 RESID 212 (E): N 117.895 117.895 118.951 -1.056 RESID 212 (E): C 179.562 179.562 179.000 0.562 RESID 212 (E): CA 59.890 59.890 59.872 0.018 RESID 212 (E): CB 28.175 28.175 29.186 -1.011 RESID 212 (E): H 8.475 8.475 8.754 -0.279 RESID 213 (E): N 120.952 120.952 119.387 1.565 RESID 213 (E): C 180.145 180.145 179.058 1.087 RESID 213 (E): CA 58.972 58.972 58.955 0.017 RESID 213 (E): CB 28.702 28.702 29.173 -0.471 RESID 213 (E): H 7.697 7.697 7.569 0.128 RESID 214 (M): N 120.336 120.336 119.633 0.703 RESID 214 (M): C 177.479 177.479 178.352 -0.873 RESID 214 (M): CA 59.799 59.799 59.910 -0.111 RESID 214 (M): CB 32.189 32.189 32.541 -0.352 RESID 214 (M): H 8.425 8.425 8.415 0.010 RESID 215 (M): N 117.288 117.288 119.054 -1.766 RESID 215 (M): C 179.727 179.727 178.441 1.286 RESID 215 (M): CA 58.940 58.940 58.627 0.313 RESID 215 (M): CB 31.779 31.779 32.098 -0.319 RESID 215 (M): H 8.724 8.724 8.451 0.273 RESID 216 (T): N 117.071 117.071 115.174 1.897 RESID 216 (T): C 176.723 176.723 177.230 -0.507 RESID 216 (T): CA 66.075 66.075 66.683 -0.608 RESID 216 (T): CB 68.086 68.086 68.663 -0.577 RESID 216 (T): H 8.249 8.249 7.996 0.253 RESID 217 (A): N 123.326 123.326 124.611 -1.285 RESID 217 (A): C 179.598 179.598 178.572 1.026 RESID 217 (A): CA 54.428 54.428 54.439 -0.011 RESID 217 (A): CB 18.026 18.026 18.530 -0.504 RESID 217 (A): H 7.888 7.888 8.174 -0.286 RESID 218 (C): N 111.345 111.345 116.517 -5.172 RESID 218 (C): C 175.569 175.569 173.938 1.631 RESID 218 (C): CA 59.945 59.945 58.416 1.529 RESID 218 (C): CB 27.627 27.627 28.441 -0.814 RESID 218 (C): H 7.323 7.323 7.661 -0.338 RESID 219 (Q): N 122.489 122.489 121.398 1.091 RESID 219 (Q): C 176.515 176.515 176.281 0.234 RESID 219 (Q): CA 57.867 57.867 57.282 0.584 RESID 219 (Q): CB 27.685 27.685 28.942 -1.257 RESID 219 (Q): H 7.449 7.449 7.383 0.066 RESID 220 (G): N 109.961 109.961 114.133 -4.172 RESID 220 (G): C 174.537 174.537 174.071 0.466 RESID 220 (G): CA 44.908 44.908 45.461 -0.553 RESID 220 (G): H 8.537 8.537 8.716 -0.179 N HA C CA CB H RESID 3 (V): 3.836 ----- -0.247 -0.635 -1.041 -0.184 RESID 4 (Q): 1.285 ----- 0.520 0.191 -0.001 -0.232 RESID 5 (N): 3.461 ----- -0.304 -2.690 -1.012 0.004 RESID 6 (L): -3.513 ----- 0.693 -0.176 -1.282 -0.583 RESID 7 (Q): -1.010 ----- -0.180 0.317 -0.548 -0.567 RESID 8 (G): 2.055 ----- 0.114 -0.158 ----- 0.462 RESID 9 (Q): 1.168 ----- -0.436 -1.259 -0.534 -0.186 RESID 10 (M): -1.440 ----- -0.245 -1.493 -1.139 -0.219 RESID 11 (V): 0.179 ----- 0.026 -0.346 -1.137 0.256 RESID 12 (H): -0.852 ----- ----- 1.236 0.940 -0.037 RESID 13 (Q): -0.868 ----- 0.140 -0.214 0.963 0.090 RESID 14 (A): -1.706 ----- 0.282 -0.591 -1.496 0.132 RESID 15 (I): -0.523 ----- -1.877 -0.214 -0.731 -0.305 RESID 16 (S): 0.843 ----- -0.058 -1.122 -0.471 0.045 RESID 17 (P): ----- ----- 0.520 -0.161 -0.654 ----- RESID 18 (R): -0.370 ----- 0.577 -0.148 -0.760 -0.706 RESID 19 (T): 1.539 ----- -0.743 -0.991 -0.986 -0.082 RESID 20 (L): -1.688 ----- -0.063 -0.510 -1.422 -0.595 RESID 21 (N): -1.268 ----- -0.100 -0.281 -0.535 0.173 RESID 22 (A): -0.879 ----- ----- -0.710 -0.737 -0.269 RESID 23 (W): ----- ----- -2.207 -2.035 ----- ----- RESID 24 (V): -1.101 ----- 0.625 0.405 -0.935 -0.001 RESID 25 (K): -2.407 ----- -0.241 -1.053 -1.658 0.082 RESID 26 (V): ----- ----- -0.653 -1.032 ----- ----- RESID 27 (V): 1.227 ----- 1.265 -0.671 ----- -0.142 RESID 28 (E): 1.291 ----- -0.957 -0.519 -0.398 0.572 RESID 29 (E): -2.006 ----- -0.059 -0.010 -0.396 -0.031 RESID 30 (K): -3.410 ----- 0.977 0.843 1.519 0.066 RESID 31 (A): 0.233 ----- -2.656 -1.756 -1.872 0.516 RESID 32 (F): -3.299 ----- 0.090 1.793 -1.288 -0.785 RESID 33 (S): -3.303 ----- -1.278 0.431 -1.346 -0.353 RESID 34 (P): ----- ----- 0.580 0.558 -0.903 ----- RESID 35 (E): -2.145 ----- -1.112 -0.606 -0.582 0.851 RESID 36 (V): -1.883 ----- -1.152 -1.593 -0.566 0.253 RESID 37 (I): -0.931 ----- 0.414 0.029 -1.390 -0.082 RESID 38 (P): ----- ----- 1.163 -0.992 -1.939 ----- RESID 39 (M): -0.235 ----- -1.007 0.453 -0.465 -0.510 RESID 40 (F): -0.036 ----- 1.662 -0.151 -1.126 -0.199 RESID 41 (S): -0.564 ----- -0.877 0.603 ----- 0.271 RESID 42 (A): -2.541 ----- 0.504 -0.362 -1.174 0.133 RESID 43 (L): ----- ----- -1.854 -1.239 ----- ----- RESID 44 (S): -3.082 ----- 1.034 -0.865 0.128 -0.462 RESID 45 (E): 3.549 ----- 0.738 0.303 -0.909 -0.207 RESID 46 (G): 4.933 ----- 0.404 0.257 ----- 0.610 RESID 47 (A): -4.600 ----- 1.195 0.659 -0.144 -0.081 RESID 48 (T): -6.655 ----- -0.082 -0.663 0.563 0.672 RESID 49 (P): ----- ----- -1.536 0.453 -1.938 ----- RESID 50 (Q): -0.889 ----- 1.072 0.712 0.065 -0.069 RESID 51 (D): 0.220 ----- -0.858 -0.069 0.204 0.247 RESID 52 (L): 0.661 ----- 0.163 -0.383 -2.343 -0.276 RESID 53 (N): 1.064 ----- 0.702 -0.502 -2.163 0.266 RESID 54 (T): 2.060 ----- 0.256 -0.147 -0.979 0.323 RESID 55 (M): -0.030 ----- 0.205 1.583 0.245 -0.177 RESID 56 (L): 1.372 ----- -0.579 0.244 -1.195 0.527 RESID 57 (N): -2.072 ----- -0.894 -1.744 -1.137 -0.231 RESID 58 (T): -3.775 ----- -0.731 -2.227 -0.190 -0.375 RESID 59 (V): 4.691 ----- -0.624 2.025 -0.733 -0.228 RESID 60 (G): 2.209 ----- -0.794 -2.418 ----- 0.683 RESID 61 (G): 0.416 ----- -1.483 -1.089 ----- -0.187 RESID 62 (H): -3.585 ----- ----- -0.491 0.475 0.489 RESID 63 (Q): -4.852 ----- 1.628 0.736 -1.274 0.293 RESID 64 (A): -1.061 ----- 1.250 -0.012 -1.106 0.142 RESID 65 (A): 0.244 ----- -0.057 -0.782 -1.184 -0.348 RESID 66 (M): -2.571 ----- 1.099 -2.089 -2.287 -0.169 RESID 67 (Q): 1.923 ----- -0.273 -0.305 -1.257 -0.055 RESID 68 (M): 0.207 ----- 0.862 0.777 -0.049 -0.215 RESID 69 (L): 3.041 ----- -0.476 0.415 -0.387 -0.195 RESID 70 (K): -0.631 ----- 0.243 -1.028 -1.479 -0.057 RESID 71 (E): 0.845 ----- 0.360 -0.030 -0.799 0.213 RESID 72 (T): -0.103 ----- -0.531 -0.393 -0.630 0.110 RESID 73 (I): 0.436 ----- -0.704 -0.024 -0.927 -0.250 RESID 74 (N): -0.696 ----- 1.334 -0.904 -1.372 -0.347 RESID 75 (E): 1.813 ----- 0.826 -0.625 -1.189 0.023 RESID 76 (E): 1.591 ----- 0.853 -0.632 -2.069 0.022 RESID 77 (A): 3.043 ----- -0.663 -0.452 -1.290 0.385 RESID 78 (A): -1.038 ----- 1.700 -0.588 -1.566 -0.210 RESID 79 (E): 2.419 ----- -0.134 -0.848 -1.527 0.079 RESID 80 (W): -0.792 ----- 1.532 0.814 -1.035 -0.353 RESID 81 (D): 0.802 ----- 0.361 0.204 -1.554 0.007 RESID 82 (R): 2.175 ----- -0.100 0.129 -0.719 0.423 RESID 83 (L): -2.147 ----- -0.241 -1.609 -1.031 -0.243 RESID 84 (H): 1.496 ----- ----- -0.124 -2.441 -0.339 RESID 85 (P): ----- ----- -0.106 0.240 -1.399 ----- RESID 86 (V): 1.449 ----- 0.914 -0.769 -0.091 -0.183 RESID 87 (H): -0.860 ----- ----- -0.228 -2.224 0.030 RESID 88 (A): -1.600 ----- -0.634 -0.517 -0.241 -0.135 RESID 89 (G): 1.578 ----- -1.403 -0.424 ----- 0.715 RESID 90 (P): ----- ----- 0.995 0.072 -1.074 ----- RESID 91 (I): 0.625 ----- -0.309 0.325 0.214 0.068 RESID 92 (A): 0.494 ----- -1.925 -0.870 -1.520 -0.110 RESID 93 (P): ----- ----- 0.973 -1.049 -1.240 ----- RESID 94 (G): 7.980 ----- 0.554 0.140 ----- 0.487 RESID 95 (Q): 1.155 ----- 0.333 -0.613 -2.329 0.010 RESID 96 (M): 2.761 ----- -0.046 -0.120 -1.023 0.122 RESID 97 (R): -1.213 ----- -1.340 -1.366 -2.291 0.108 RESID 98 (E): -2.294 ----- -0.350 -0.204 -0.617 -0.146 RESID 99 (P): ----- ----- 0.444 0.216 ----- ----- RESID 100 (R): 1.855 ----- -0.059 -1.930 -1.583 1.149 RESID 101 (G): 8.838 ----- 0.194 0.230 ----- 2.371 RESID 102 (S): 0.022 ----- 0.623 -0.174 -1.105 0.847 RESID 103 (D): 0.065 ----- 1.869 -0.558 0.167 -0.070 RESID 104 (I): 7.047 ----- -3.828 1.235 -1.716 -0.095 RESID 105 (A): -5.682 ----- -0.335 -1.489 -1.549 -0.654 RESID 106 (G): -4.210 ----- -1.658 -0.907 ----- -0.455 RESID 107 (T): -1.872 ----- 1.161 -1.708 -0.725 0.328 RESID 108 (T): -5.257 ----- -0.794 -0.963 -1.019 -0.553 RESID 109 (S): -4.660 ----- 0.553 -3.206 0.798 -0.662 RESID 110 (T): -2.348 ----- -0.567 -1.306 0.161 0.569 RESID 111 (L): 3.365 ----- -0.160 -0.558 -0.933 0.294 RESID 112 (Q): -4.165 ----- 1.682 0.016 -0.964 -0.569 RESID 113 (E): 1.792 ----- -1.039 -0.708 -0.947 -0.047 RESID 114 (Q): -0.864 ----- -0.481 0.281 -2.054 -0.147 RESID 115 (I): -1.490 ----- 1.387 0.150 -0.264 -0.064 RESID 116 (G): 3.313 ----- -0.714 -0.136 ----- -0.107 RESID 117 (W): -1.593 ----- 0.657 2.032 -2.400 0.174 RESID 118 (M): -1.167 ----- 0.194 0.448 0.963 0.129 RESID 119 (T): -3.278 ----- -0.926 -0.827 0.473 0.046 RESID 120 (H): 0.582 ----- ----- 0.328 -3.372 -0.483 RESID 121 (N): -1.383 ----- -0.723 -2.824 0.400 -0.023 RESID 123 (P): ----- ----- 1.177 0.908 -0.398 ----- RESID 124 (I): 0.734 ----- 1.485 1.476 -0.838 -0.474 RESID 125 (P): ----- ----- -0.279 0.255 -2.157 ----- RESID 126 (V): -2.189 ----- -0.559 -0.476 -0.694 0.851 RESID 127 (G): -2.349 ----- -0.815 -0.498 ----- -0.780 RESID 128 (E): -0.428 ----- 0.786 -1.152 -1.048 -0.088 RESID 129 (I): 1.442 ----- -1.147 -0.120 -0.479 0.055 RESID 130 (Y): -2.283 ----- 1.172 -4.052 -1.979 -0.465 RESID 131 (K): -2.721 ----- -0.935 0.155 -1.186 0.106 RESID 132 (R): -1.852 ----- 0.385 0.437 -1.179 -0.351 RESID 133 (W): 3.533 ----- -0.484 -1.002 -0.015 0.333 RESID 134 (I): -0.640 ----- -0.050 -0.837 -0.581 0.448 RESID 135 (I): 1.539 ----- 0.362 0.341 -1.083 0.560 RESID 136 (L): 1.979 ----- 1.500 0.614 -0.435 -0.095 RESID 137 (G): 1.382 ----- -0.808 -0.111 ----- 0.077 RESID 138 (L): 0.508 ----- 0.204 -0.199 -0.624 0.992 RESID 139 (N): 0.531 ----- 0.468 0.052 0.220 0.258 RESID 140 (K): -0.758 ----- -0.095 0.143 -0.775 -0.072 RESID 141 (I): 0.694 ----- 0.442 -0.591 -0.817 -0.059 RESID 142 (V): 0.808 ----- 0.965 -0.768 -0.856 0.198 RESID 143 (R): -0.856 ----- -0.369 -1.208 -1.529 -0.485 RESID 144 (M): 1.452 ----- ----- 1.072 -0.454 0.123 RESID 150 (I): ----- ----- -1.958 -9.212 ----- ----- RESID 151 (L): 2.770 ----- 1.848 0.752 -1.806 0.200 RESID 152 (D): -0.521 ----- ----- 1.454 -3.716 0.134 RESID 154 (R): ----- ----- 0.695 0.068 -0.474 ----- RESID 155 (Q): 3.523 ----- 1.512 -0.376 -2.864 0.083 RESID 156 (G): 4.254 ----- -1.537 1.586 ----- 1.294 RESID 157 (P): ----- ----- -0.058 0.588 ----- ----- RESID 158 (K): 1.606 ----- -0.389 -1.505 -1.995 0.643 RESID 159 (E): 3.185 ----- -0.302 -1.099 1.314 -0.619 RESID 160 (P): ----- ----- 0.302 -0.294 -0.623 ----- RESID 161 (F): 3.232 ----- -0.088 0.224 -1.331 0.206 RESID 162 (R): -1.820 ----- -0.412 0.142 -0.021 0.446 RESID 163 (D): -1.569 ----- 0.148 -0.220 -1.040 -0.857 RESID 164 (Y): 2.506 ----- -0.909 -2.029 -0.881 -0.174 RESID 165 (V): 1.616 ----- -0.273 -0.825 0.083 0.279 RESID 166 (D): -1.271 ----- 0.299 -0.110 -0.264 -0.347 RESID 167 (R): -0.125 ----- 0.408 0.624 -0.517 -0.174 RESID 168 (F): 2.638 ----- ----- 0.365 ----- 0.365 RESID 193 (N): ----- ----- 1.191 -0.382 -1.913 ----- RESID 194 (A): 2.367 ----- -1.318 -0.783 -1.826 -0.266 RESID 195 (N): 0.163 ----- -2.245 -1.336 -2.954 0.828 RESID 196 (P): ----- ----- 0.802 0.191 -0.620 ----- RESID 197 (D): -0.958 ----- 0.766 0.175 -0.443 -1.702 RESID 198 (C): -0.682 ----- -0.003 2.348 -0.506 0.569 RESID 199 (K): 0.079 ----- -0.603 1.011 -0.587 0.939 RESID 200 (T): -1.550 ----- -0.037 -0.269 -0.155 -0.160 RESID 201 (I): 2.638 ----- 0.277 1.020 0.091 -0.434 RESID 202 (L): -1.588 ----- 1.480 -0.902 -0.432 -0.102 RESID 203 (K): 0.078 ----- 1.368 1.040 -1.514 -0.047 RESID 204 (A): -0.337 ----- 1.212 1.215 -1.773 -0.289 RESID 205 (L): -1.747 ----- 1.039 1.547 -1.002 0.113 RESID 206 (G): -2.529 ----- -2.865 -0.441 ----- -0.982 RESID 207 (P): ----- ----- 0.558 -0.785 -1.086 ----- RESID 208 (G): 3.722 ----- 1.065 0.451 ----- 0.389 RESID 209 (A): -1.187 ----- 0.270 -0.563 -0.494 -0.711 RESID 210 (T): -1.184 ----- -0.215 -0.751 0.754 0.682 RESID 211 (L): -1.355 ----- -0.116 -1.024 -1.250 0.020 RESID 212 (E): -1.056 ----- 0.562 0.018 -1.011 -0.279 RESID 213 (E): 1.565 ----- 1.087 0.017 -0.471 0.128 RESID 214 (M): 0.703 ----- -0.873 -0.111 -0.352 0.010 RESID 215 (M): -1.766 ----- 1.286 0.313 -0.319 0.273 RESID 216 (T): 1.897 ----- -0.507 -0.608 -0.577 0.253 RESID 217 (A): -1.285 ----- 1.026 -0.011 -0.504 -0.286 RESID 218 (C): -5.172 ----- 1.631 1.529 -0.814 -0.338 RESID 219 (Q): 1.091 ----- 0.234 0.584 -1.257 0.066 RESID 220 (G): -4.172 ----- 0.466 -0.553 ----- -0.179 DATA CS_STAT_INFO N RMS: 2.486 ppm Count: 168 Average Difference: 0.040 +/- 2.493 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.981 ppm Count: 179 Average Difference: -0.024 +/- 0.984 ppm DATA CS_STAT_INFO CA RMS: 1.198 ppm Count: 188 Average Difference: 0.311 +/- 1.160 ppm DATA CS_STAT_INFO CB RMS: 1.276 ppm Count: 164 Average Difference: 0.916 +/- 0.891 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 168 Average Difference: -0.019 +/- 0.464 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 120.777 1.020 RESID 2 (I): C 175.076 175.076 175.707 -0.631 RESID 2 (I): CA 60.065 60.065 60.155 -0.090 RESID 2 (I): CB 36.922 36.922 41.058 -4.136 RESID 2 (I): H 8.833 8.833 8.147 0.686 RESID 3 (V): N 123.386 123.386 122.691 0.695 RESID 3 (V): C 173.600 173.600 173.884 -0.284 RESID 3 (V): CA 58.889 58.889 59.384 -0.495 RESID 3 (V): CB 34.329 34.329 35.279 -0.950 RESID 3 (V): H 8.866 8.866 9.065 -0.199 RESID 4 (Q): N 122.509 122.509 121.514 0.995 RESID 4 (Q): C 176.878 176.878 176.200 0.678 RESID 4 (Q): CA 54.598 54.598 54.593 0.005 RESID 4 (Q): CB 29.830 29.830 29.620 0.210 RESID 4 (Q): H 8.295 8.295 8.500 -0.205 RESID 5 (N): N 124.919 124.919 121.569 3.350 RESID 5 (N): C 177.265 177.265 177.729 -0.464 RESID 5 (N): CA 50.735 50.735 53.346 -2.611 RESID 5 (N): CB 38.044 38.044 39.534 -1.490 RESID 5 (N): H 8.826 8.826 8.768 0.058 RESID 6 (L): N 119.054 119.054 123.752 -4.698 RESID 6 (L): C 178.117 178.117 176.943 1.174 RESID 6 (L): CA 57.091 57.091 57.073 0.018 RESID 6 (L): CB 40.486 40.486 41.769 -1.282 RESID 6 (L): H 8.122 8.122 8.662 -0.540 RESID 7 (Q): N 116.418 116.418 117.135 -0.717 RESID 7 (Q): C 176.219 176.219 176.554 -0.335 RESID 7 (Q): CA 55.744 55.744 55.596 0.148 RESID 7 (Q): CB 27.704 27.704 27.816 -0.112 RESID 7 (Q): H 7.508 7.508 8.087 -0.579 RESID 8 (G): N 108.195 108.195 107.312 0.883 RESID 8 (G): C 174.173 174.173 174.138 0.035 RESID 8 (G): CA 44.989 44.989 45.117 -0.128 RESID 8 (G): H 8.030 8.030 7.568 0.462 RESID 9 (Q): N 120.479 120.479 119.348 1.131 RESID 9 (Q): C 175.131 175.131 175.756 -0.625 RESID 9 (Q): CA 53.889 53.889 54.926 -1.037 RESID 9 (Q): CB 28.735 28.735 29.125 -0.390 RESID 9 (Q): H 7.856 7.856 8.102 -0.246 RESID 10 (M): N 121.290 121.290 121.177 0.113 RESID 10 (M): C 175.928 175.928 175.504 0.424 RESID 10 (M): CA 53.759 53.759 54.482 -0.723 RESID 10 (M): CB 30.347 30.347 31.455 -1.108 RESID 10 (M): H 8.403 8.403 8.576 -0.173 RESID 11 (V): N 120.364 120.364 123.379 -3.015 RESID 11 (V): C 174.208 174.208 175.010 -0.802 RESID 11 (V): CA 59.235 59.235 59.883 -0.648 RESID 11 (V): CB 34.606 34.606 35.835 -1.229 RESID 11 (V): H 9.036 9.036 9.028 0.008 RESID 12 (H): N 121.877 121.877 119.627 2.250 RESID 12 (H): CA 56.827 56.827 53.958 2.869 RESID 12 (H): CB 31.713 31.713 29.946 1.767 RESID 12 (H): H 8.642 8.642 7.641 1.001 RESID 13 (Q): N 126.102 126.102 124.661 1.441 RESID 13 (Q): C 173.703 173.703 174.350 -0.647 RESID 13 (Q): CA 53.626 53.626 54.408 -0.782 RESID 13 (Q): CB 31.524 31.524 30.708 0.816 RESID 13 (Q): H 7.905 7.905 8.140 -0.235 RESID 14 (A): N 125.798 125.798 129.157 -3.359 RESID 14 (A): C 178.115 178.115 178.054 0.061 RESID 14 (A): CA 51.739 51.739 52.335 -0.596 RESID 14 (A): CB 18.009 18.009 19.549 -1.540 RESID 14 (A): H 8.248 8.248 8.390 -0.142 RESID 15 (I): N 121.853 121.853 121.845 0.008 RESID 15 (I): C 174.670 174.670 176.647 -1.977 RESID 15 (I): CA 61.604 61.604 61.587 0.017 RESID 15 (I): CB 37.613 37.613 37.944 -0.331 RESID 15 (I): H 8.207 8.207 8.440 -0.233 RESID 16 (S): N 123.681 123.681 121.649 2.032 RESID 16 (S): C 174.298 174.298 174.450 -0.152 RESID 16 (S): CA 55.823 55.823 57.373 -1.550 RESID 16 (S): CB 63.057 63.057 63.482 -0.425 RESID 16 (S): H 8.391 8.391 8.156 0.235 RESID 17 (P): C 178.827 178.827 178.374 0.453 RESID 17 (P): CA 65.038 65.038 65.658 -0.620 RESID 17 (P): CB 31.142 31.142 31.738 -0.597 RESID 18 (R): N 116.467 116.467 117.628 -1.161 RESID 18 (R): C 179.351 179.351 178.071 1.280 RESID 18 (R): CA 58.853 58.853 58.962 -0.109 RESID 18 (R): CB 28.926 28.926 29.499 -0.573 RESID 18 (R): H 7.914 7.914 8.542 -0.628 RESID 19 (T): N 119.838 119.838 116.123 3.715 RESID 19 (T): C 175.796 175.796 176.729 -0.933 RESID 19 (T): CA 65.919 65.919 66.043 -0.124 RESID 19 (T): CB 67.762 67.762 68.160 -0.398 RESID 19 (T): H 7.620 7.620 7.777 -0.157 RESID 20 (L): N 121.383 121.383 122.248 -0.865 RESID 20 (L): C 178.591 178.591 179.574 -0.983 RESID 20 (L): CA 57.802 57.802 57.969 -0.167 RESID 20 (L): CB 40.426 40.426 41.329 -0.903 RESID 20 (L): H 7.963 7.963 8.505 -0.542 RESID 21 (N): N 116.284 116.284 117.314 -1.030 RESID 21 (N): C 177.526 177.526 177.378 0.148 RESID 21 (N): CA 55.679 55.679 56.222 -0.543 RESID 21 (N): CB 37.657 37.657 38.396 -0.739 RESID 21 (N): H 8.518 8.518 8.315 0.203 RESID 22 (A): N 122.464 122.464 123.348 -0.884 RESID 22 (A): CA 54.486 54.486 55.178 -0.692 RESID 22 (A): CB 17.409 17.409 18.117 -0.708 RESID 22 (A): H 7.686 7.686 7.967 -0.281 RESID 23 (W): C 175.906 175.906 177.927 -2.021 RESID 23 (W): CA 58.118 58.118 60.168 -2.050 RESID 24 (V): N 118.364 118.364 115.347 3.017 RESID 24 (V): C 178.306 178.306 177.633 0.673 RESID 24 (V): CA 66.121 66.121 65.106 1.015 RESID 24 (V): CB 30.675 30.675 31.007 -0.332 RESID 24 (V): H 8.211 8.211 8.130 0.081 RESID 25 (K): N 118.058 118.058 120.945 -2.887 RESID 25 (K): C 178.704 178.704 178.499 0.205 RESID 25 (K): CA 58.386 58.386 59.546 -1.160 RESID 25 (K): CB 30.792 30.792 32.481 -1.689 RESID 25 (K): H 7.664 7.664 7.452 0.212 RESID 26 (V): C 177.469 177.469 178.014 -0.545 RESID 26 (V): CA 65.601 65.601 66.755 -1.154 RESID 27 (V): N 120.450 120.450 119.162 1.288 RESID 27 (V): C 179.017 179.017 177.519 1.498 RESID 27 (V): CA 65.332 65.332 66.331 -0.999 RESID 27 (V): H 7.267 7.267 7.388 -0.121 RESID 28 (E): N 120.013 120.013 118.639 1.374 RESID 28 (E): C 178.548 178.548 179.105 -0.557 RESID 28 (E): CA 58.829 58.829 59.425 -0.596 RESID 28 (E): CB 28.996 28.996 29.418 -0.422 RESID 28 (E): H 8.152 8.152 7.444 0.708 RESID 29 (E): N 116.341 116.341 119.392 -3.051 RESID 29 (E): C 178.425 178.425 178.753 -0.328 RESID 29 (E): CA 58.074 58.074 57.855 0.219 RESID 29 (E): CB 29.963 29.963 30.267 -0.304 RESID 29 (E): H 8.016 8.016 8.040 -0.024 RESID 30 (K): N 115.917 115.917 120.816 -4.899 RESID 30 (K): C 176.723 176.723 175.656 1.067 RESID 30 (K): CA 54.979 54.979 54.152 0.827 RESID 30 (K): CB 31.428 31.428 30.491 0.937 RESID 30 (K): H 8.305 8.305 8.339 -0.034 RESID 31 (A): N 123.568 123.568 123.050 0.518 RESID 31 (A): C 174.002 174.002 176.736 -2.734 RESID 31 (A): CA 52.659 52.659 54.245 -1.586 RESID 31 (A): CB 16.561 16.561 18.402 -1.841 RESID 31 (A): H 7.776 7.776 7.224 0.552 RESID 32 (F): N 113.734 113.734 116.512 -2.778 RESID 32 (F): C 174.655 174.655 174.512 0.143 RESID 32 (F): CA 57.609 57.609 55.699 1.910 RESID 32 (F): CB 36.684 36.684 37.604 -0.920 RESID 32 (F): H 7.165 7.165 7.832 -0.667 RESID 33 (S): N 114.771 114.771 117.496 -2.725 RESID 33 (S): C 173.330 173.330 174.679 -1.349 RESID 33 (S): CA 56.575 56.575 55.980 0.595 RESID 33 (S): CB 62.710 62.710 64.183 -1.474 RESID 33 (S): H 7.103 7.103 7.495 -0.392 RESID 34 (P): C 178.587 178.587 178.010 0.577 RESID 34 (P): CA 65.758 65.758 65.105 0.653 RESID 34 (P): CB 30.853 30.853 31.777 -0.924 RESID 35 (E): N 116.146 116.146 117.092 -0.946 RESID 35 (E): C 177.344 177.344 178.270 -0.926 RESID 35 (E): CA 58.325 58.325 58.896 -0.571 RESID 35 (E): CB 28.896 28.896 29.212 -0.316 RESID 35 (E): H 8.524 8.524 7.645 0.879 RESID 36 (V): N 117.234 117.234 119.427 -2.193 RESID 36 (V): C 176.812 176.812 178.037 -1.225 RESID 36 (V): CA 64.662 64.662 66.237 -1.575 RESID 36 (V): CB 30.815 30.815 31.332 -0.517 RESID 36 (V): H 8.182 8.182 7.997 0.185 RESID 37 (I): N 119.576 119.576 120.689 -1.113 RESID 37 (I): C 175.364 175.364 175.031 0.333 RESID 37 (I): CA 67.294 67.294 66.380 0.914 RESID 37 (I): CB 34.073 34.073 34.973 -0.900 RESID 37 (I): H 7.438 7.438 7.594 -0.156 RESID 38 (P): C 180.208 180.208 179.054 1.154 RESID 38 (P): CA 64.949 64.949 65.890 -0.941 RESID 38 (P): CB 29.647 29.647 31.529 -1.882 RESID 39 (M): N 116.366 116.366 117.031 -0.665 RESID 39 (M): C 177.328 177.328 178.306 -0.978 RESID 39 (M): CA 57.774 57.774 57.733 0.041 RESID 39 (M): CB 31.107 31.107 31.710 -0.603 RESID 39 (M): H 7.018 7.018 7.569 -0.551 RESID 40 (F): N 120.980 120.980 121.020 -0.040 RESID 40 (F): C 178.739 178.739 177.052 1.687 RESID 40 (F): CA 61.458 61.458 61.245 0.213 RESID 40 (F): CB 37.615 37.615 38.808 -1.193 RESID 40 (F): H 8.748 8.748 8.869 -0.121 RESID 41 (S): N 114.837 114.837 115.759 -0.922 RESID 41 (S): C 175.784 175.784 175.904 -0.120 RESID 41 (S): CA 61.979 61.979 61.111 0.868 RESID 41 (S): H 8.327 8.327 8.114 0.213 RESID 42 (A): N 122.409 122.409 124.828 -2.419 RESID 42 (A): C 180.423 180.423 180.382 0.041 RESID 42 (A): CA 54.191 54.191 54.379 -0.188 RESID 42 (A): CB 17.418 17.418 18.793 -1.375 RESID 42 (A): H 7.703 7.703 7.586 0.117 RESID 43 (L): C 176.663 176.663 177.708 -1.045 RESID 43 (L): CA 55.701 55.701 56.594 -0.894 RESID 44 (S): N 109.630 109.630 109.996 -0.366 RESID 44 (S): C 174.789 174.789 174.437 0.352 RESID 44 (S): CA 57.060 57.060 57.641 -0.581 RESID 44 (S): CB 62.801 62.801 63.400 -0.599 RESID 44 (S): H 7.083 7.083 7.383 -0.300 RESID 45 (E): N 125.573 125.573 122.981 2.592 RESID 45 (E): C 178.209 178.209 177.329 0.880 RESID 45 (E): CA 57.828 57.828 58.131 -0.303 RESID 45 (E): CB 28.286 28.286 29.183 -0.897 RESID 45 (E): H 7.005 7.005 7.109 -0.104 RESID 46 (G): N 115.883 115.883 111.448 4.435 RESID 46 (G): C 174.335 174.335 174.159 0.176 RESID 46 (G): CA 45.438 45.438 45.145 0.292 RESID 46 (G): H 9.218 9.218 8.782 0.436 RESID 47 (A): N 120.289 120.289 124.827 -4.538 RESID 47 (A): C 178.457 178.457 177.308 1.149 RESID 47 (A): CA 52.699 52.699 52.002 0.697 RESID 47 (A): CB 19.300 19.300 19.384 -0.084 RESID 47 (A): H 7.425 7.425 7.489 -0.064 RESID 48 (T): N 109.456 109.456 116.016 -6.560 RESID 48 (T): C 174.625 174.625 174.518 0.107 RESID 48 (T): CA 59.497 59.497 60.556 -1.059 RESID 48 (T): CB 68.913 68.913 68.542 0.371 RESID 48 (T): H 8.714 8.714 8.068 0.646 RESID 49 (P): C 176.943 176.943 178.615 -1.672 RESID 49 (P): CA 66.751 66.751 66.268 0.483 RESID 49 (P): CB 29.736 29.736 31.631 -1.895 RESID 50 (Q): N 116.430 116.430 117.266 -0.836 RESID 50 (Q): C 178.919 178.919 177.894 1.025 RESID 50 (Q): CA 59.693 59.693 59.163 0.529 RESID 50 (Q): CB 28.084 28.084 28.326 -0.242 RESID 50 (Q): H 8.343 8.343 8.053 0.290 RESID 51 (D): N 120.777 120.777 120.469 0.308 RESID 51 (D): C 178.224 178.224 178.975 -0.751 RESID 51 (D): CA 57.243 57.243 57.218 0.025 RESID 51 (D): CB 40.659 40.659 40.489 0.170 RESID 51 (D): H 7.911 7.911 7.613 0.298 RESID 52 (L): N 120.348 120.348 120.126 0.222 RESID 52 (L): C 178.982 178.982 179.134 -0.152 RESID 52 (L): CA 57.719 57.719 58.074 -0.355 RESID 52 (L): CB 39.370 39.370 41.746 -2.376 RESID 52 (L): H 8.047 8.047 8.348 -0.301 RESID 53 (N): N 118.184 118.184 117.453 0.731 RESID 53 (N): C 178.149 178.149 177.858 0.291 RESID 53 (N): CA 56.040 56.040 56.072 -0.032 RESID 53 (N): CB 36.716 36.716 37.985 -1.269 RESID 53 (N): H 8.598 8.598 8.393 0.205 RESID 54 (T): N 120.221 120.221 118.578 1.643 RESID 54 (T): C 177.093 177.093 176.677 0.416 RESID 54 (T): CA 66.747 66.747 66.690 0.057 RESID 54 (T): CB 67.605 67.605 68.615 -1.010 RESID 54 (T): H 8.376 8.376 8.094 0.282 RESID 55 (M): N 120.351 120.351 119.951 0.400 RESID 55 (M): C 179.471 179.471 179.358 0.113 RESID 55 (M): CA 59.922 59.922 58.136 1.786 RESID 55 (M): CB 32.091 32.091 31.928 0.163 RESID 55 (M): H 7.899 7.899 8.022 -0.123 RESID 56 (L): N 121.056 121.056 121.263 -0.207 RESID 56 (L): C 178.977 178.977 179.312 -0.335 RESID 56 (L): CA 57.792 57.792 58.056 -0.264 RESID 56 (L): CB 40.223 40.223 41.493 -1.270 RESID 56 (L): H 8.531 8.531 8.095 0.436 RESID 57 (N): N 116.462 116.462 118.122 -1.660 RESID 57 (N): C 177.102 177.102 178.157 -1.055 RESID 57 (N): CA 54.773 54.773 56.075 -1.302 RESID 57 (N): CB 37.592 37.592 38.549 -0.957 RESID 57 (N): H 8.376 8.376 8.633 -0.257 RESID 58 (T): N 111.759 111.759 114.453 -2.694 RESID 58 (T): C 174.958 174.958 175.731 -0.773 RESID 58 (T): CA 63.640 63.640 64.952 -1.312 RESID 58 (T): CB 69.069 69.069 69.234 -0.164 RESID 58 (T): H 7.485 7.485 7.743 -0.258 RESID 59 (V): N 120.111 120.111 115.632 4.479 RESID 59 (V): C 175.994 175.994 176.747 -0.753 RESID 59 (V): CA 62.564 62.564 60.570 1.994 RESID 59 (V): CB 30.523 30.523 31.545 -1.022 RESID 59 (V): H 7.304 7.304 7.557 -0.253 RESID 60 (G): N 113.268 113.268 111.052 2.216 RESID 60 (G): C 174.472 174.472 175.259 -0.787 RESID 60 (G): CA 44.892 44.892 47.281 -2.389 RESID 60 (G): H 8.192 8.192 7.495 0.697 RESID 61 (G): N 108.982 108.982 108.538 0.444 RESID 61 (G): C 173.931 173.931 175.407 -1.476 RESID 61 (G): CA 44.891 44.891 45.965 -1.074 RESID 61 (G): H 8.208 8.208 8.360 -0.152 RESID 62 (H): N 119.366 119.366 123.064 -3.698 RESID 62 (H): CA 55.375 55.375 56.011 -0.636 RESID 62 (H): CB 28.338 28.338 28.274 0.064 RESID 62 (H): H 8.250 8.250 7.761 0.489 RESID 63 (Q): N 120.109 120.109 125.302 -5.193 RESID 63 (Q): C 178.616 178.616 176.951 1.665 RESID 63 (Q): CA 60.120 60.120 59.289 0.831 RESID 63 (Q): CB 27.520 27.520 28.826 -1.306 RESID 63 (Q): H 8.314 8.314 8.016 0.298 RESID 64 (A): N 122.074 122.074 122.892 -0.818 RESID 64 (A): C 180.645 180.645 179.448 1.197 RESID 64 (A): CA 54.781 54.781 54.578 0.203 RESID 64 (A): CB 16.830 16.830 17.939 -1.109 RESID 64 (A): H 8.641 8.641 8.498 0.143 RESID 65 (A): N 122.037 122.037 122.048 -0.011 RESID 65 (A): C 179.165 179.165 179.474 -0.309 RESID 65 (A): CA 54.300 54.300 54.778 -0.478 RESID 65 (A): CB 17.403 17.403 18.510 -1.107 RESID 65 (A): H 7.947 7.947 8.320 -0.373 RESID 66 (M): N 115.905 115.905 118.789 -2.884 RESID 66 (M): C 179.427 179.427 178.443 0.984 RESID 66 (M): CA 56.210 56.210 58.185 -1.975 RESID 66 (M): CB 29.680 29.680 31.964 -2.284 RESID 66 (M): H 8.328 8.328 8.522 -0.194 RESID 67 (Q): N 120.620 120.620 118.340 2.280 RESID 67 (Q): C 178.381 178.381 178.652 -0.271 RESID 67 (Q): CA 58.494 58.494 59.124 -0.630 RESID 67 (Q): CB 26.902 26.902 28.665 -1.763 RESID 67 (Q): H 8.177 8.177 8.278 -0.101 RESID 68 (M): N 119.708 119.708 119.333 0.375 RESID 68 (M): C 179.669 179.669 178.716 0.953 RESID 68 (M): CA 58.422 58.422 59.417 -0.995 RESID 68 (M): CB 31.717 31.717 32.539 -0.822 RESID 68 (M): H 7.565 7.565 7.731 -0.166 RESID 69 (L): N 123.233 123.233 119.857 3.376 RESID 69 (L): C 178.454 178.454 178.807 -0.353 RESID 69 (L): CA 58.509 58.509 57.984 0.525 RESID 69 (L): CB 40.712 40.712 41.246 -0.534 RESID 69 (L): H 8.292 8.292 8.399 -0.107 RESID 70 (K): N 119.545 119.545 120.119 -0.574 RESID 70 (K): C 178.891 178.891 178.688 0.203 RESID 70 (K): CA 59.369 59.369 59.981 -0.612 RESID 70 (K): CB 30.800 30.800 32.296 -1.496 RESID 70 (K): H 8.309 8.309 8.312 -0.003 RESID 71 (E): N 119.052 119.052 117.667 1.385 RESID 71 (E): C 179.463 179.463 179.430 0.033 RESID 71 (E): CA 59.085 59.085 59.175 -0.090 RESID 71 (E): CB 28.395 28.395 29.175 -0.780 RESID 71 (E): H 8.167 8.167 7.952 0.215 RESID 72 (T): N 117.959 117.959 117.005 0.954 RESID 72 (T): C 175.916 175.916 176.462 -0.546 RESID 72 (T): CA 66.929 66.929 67.131 -0.202 RESID 72 (T): CB 68.245 68.245 68.723 -0.478 RESID 72 (T): H 7.798 7.798 7.762 0.036 RESID 73 (I): N 122.304 122.304 121.935 0.369 RESID 73 (I): C 176.862 176.862 177.766 -0.904 RESID 73 (I): CA 65.578 65.578 66.124 -0.546 RESID 73 (I): CB 37.005 37.005 37.818 -0.813 RESID 73 (I): H 8.264 8.264 8.703 -0.439 RESID 74 (N): N 116.969 116.969 117.740 -0.771 RESID 74 (N): C 178.642 178.642 177.596 1.046 RESID 74 (N): CA 55.608 55.608 56.090 -0.482 RESID 74 (N): CB 36.993 36.993 37.675 -0.682 RESID 74 (N): H 8.168 8.168 8.650 -0.482 RESID 75 (E): N 122.119 122.119 120.619 1.500 RESID 75 (E): C 179.549 179.549 178.753 0.796 RESID 75 (E): CA 58.922 58.922 59.385 -0.463 RESID 75 (E): CB 28.408 28.408 29.598 -1.190 RESID 75 (E): H 7.917 7.917 7.878 0.039 RESID 76 (E): N 120.864 120.864 119.540 1.324 RESID 76 (E): C 179.419 179.419 178.334 1.085 RESID 76 (E): CA 57.666 57.666 58.382 -0.716 RESID 76 (E): CB 26.090 26.090 28.568 -2.478 RESID 76 (E): H 8.093 8.093 8.133 -0.040 RESID 77 (A): N 124.313 124.313 121.147 3.166 RESID 77 (A): C 178.886 178.886 179.159 -0.273 RESID 77 (A): CA 54.409 54.409 55.109 -0.700 RESID 77 (A): CB 16.646 16.646 18.241 -1.595 RESID 77 (A): H 8.252 8.252 7.965 0.287 RESID 78 (A): N 119.677 119.677 120.628 -0.951 RESID 78 (A): C 181.363 181.363 179.404 1.959 RESID 78 (A): CA 54.216 54.216 54.697 -0.481 RESID 78 (A): CB 16.780 16.780 18.301 -1.521 RESID 78 (A): H 7.448 7.448 7.719 -0.271 RESID 79 (E): N 121.439 121.439 120.031 1.408 RESID 79 (E): C 178.435 178.435 178.097 0.338 RESID 79 (E): CA 58.108 58.108 58.893 -0.785 RESID 79 (E): CB 28.086 28.086 29.287 -1.201 RESID 79 (E): H 7.703 7.703 7.666 0.037 RESID 80 (W): N 121.542 121.542 121.773 -0.231 RESID 80 (W): C 179.638 179.638 177.831 1.807 RESID 80 (W): CA 61.332 61.332 60.992 0.340 RESID 80 (W): CB 28.839 28.839 29.550 -0.711 RESID 80 (W): H 8.403 8.403 8.677 -0.274 RESID 81 (D): N 120.032 120.032 118.460 1.572 RESID 81 (D): C 178.560 178.560 178.551 0.009 RESID 81 (D): CA 57.136 57.136 57.257 -0.121 RESID 81 (D): CB 38.998 38.998 39.865 -0.867 RESID 81 (D): H 8.160 8.160 8.108 0.052 RESID 82 (R): N 121.010 121.010 119.073 1.937 RESID 82 (R): C 178.218 178.218 178.367 -0.149 RESID 82 (R): CA 58.773 58.773 58.602 0.171 RESID 82 (R): CB 29.634 29.634 30.415 -0.781 RESID 82 (R): H 7.773 7.773 7.308 0.465 RESID 83 (L): N 117.073 117.073 117.574 -0.501 RESID 83 (L): C 176.303 176.303 176.175 0.128 RESID 83 (L): CA 54.728 54.728 55.665 -0.937 RESID 83 (L): CB 41.595 41.595 42.784 -1.189 RESID 83 (L): H 7.524 7.524 7.687 -0.163 RESID 84 (H): N 117.332 117.332 116.198 1.134 RESID 84 (H): CA 52.667 52.667 52.691 -0.024 RESID 84 (H): CB 26.492 26.492 28.429 -1.937 RESID 84 (H): H 7.605 7.605 7.871 -0.266 RESID 85 (P): C 177.121 177.121 176.195 0.926 RESID 85 (P): CA 62.693 62.693 62.523 0.170 RESID 85 (P): CB 30.970 30.970 32.248 -1.278 RESID 86 (V): N 121.026 121.026 122.732 -1.706 RESID 86 (V): C 176.285 176.285 176.176 0.109 RESID 86 (V): CA 61.702 61.702 63.430 -1.728 RESID 86 (V): CB 31.980 31.980 32.323 -0.343 RESID 86 (V): H 8.128 8.128 8.216 -0.088 RESID 87 (H): N 125.331 125.331 125.444 -0.113 RESID 87 (H): CA 55.413 55.413 54.949 0.464 RESID 87 (H): CB 29.192 29.192 30.760 -1.568 RESID 87 (H): H 8.764 8.764 8.594 0.170 RESID 88 (A): N 127.669 127.669 127.381 0.288 RESID 88 (A): C 177.486 177.486 177.646 -0.160 RESID 88 (A): CA 51.838 51.838 52.739 -0.901 RESID 88 (A): CB 18.382 18.382 19.100 -0.718 RESID 88 (A): H 8.390 8.390 8.573 -0.183 RESID 89 (G): N 109.329 109.329 108.805 0.524 RESID 89 (G): C 171.236 171.236 172.937 -1.701 RESID 89 (G): CA 43.948 43.948 44.107 -0.159 RESID 89 (G): H 7.941 7.941 8.189 -0.248 RESID 90 (P): C 176.958 176.958 176.274 0.684 RESID 90 (P): CA 62.511 62.511 62.984 -0.473 RESID 90 (P): CB 31.228 31.228 32.578 -1.350 RESID 91 (I): N 122.182 122.182 117.687 4.495 RESID 91 (I): C 175.783 175.783 175.492 0.291 RESID 91 (I): CA 59.715 59.715 60.441 -0.726 RESID 91 (I): CB 37.690 37.690 38.808 -1.118 RESID 91 (I): H 8.241 8.241 8.044 0.197 RESID 92 (A): N 130.752 130.752 129.860 0.892 RESID 92 (A): C 175.049 175.049 177.294 -2.245 RESID 92 (A): CA 50.053 50.053 50.611 -0.558 RESID 92 (A): CB 17.025 17.025 18.263 -1.238 RESID 92 (A): H 8.263 8.263 8.455 -0.192 RESID 93 (P): C 178.175 178.175 177.100 1.075 RESID 93 (P): CA 63.531 63.531 64.490 -0.959 RESID 93 (P): CB 30.598 30.598 31.851 -1.253 RESID 94 (G): N 112.274 112.274 103.981 8.293 RESID 94 (G): C 174.269 174.269 173.860 0.409 RESID 94 (G): CA 44.950 44.950 44.853 0.097 RESID 94 (G): H 8.613 8.613 8.062 0.551 RESID 95 (Q): N 120.049 120.049 118.933 1.116 RESID 95 (Q): C 175.195 175.195 175.305 -0.110 RESID 95 (Q): CA 54.181 54.181 54.598 -0.417 RESID 95 (Q): CB 28.964 28.964 30.837 -1.873 RESID 95 (Q): H 7.788 7.788 7.807 -0.019 RESID 96 (M): N 121.542 121.542 119.212 2.330 RESID 96 (M): C 176.075 176.075 176.007 0.068 RESID 96 (M): CA 54.302 54.302 53.986 0.316 RESID 96 (M): CB 33.487 33.487 33.944 -0.457 RESID 96 (M): H 8.414 8.414 8.287 0.127 RESID 97 (R): N 123.895 123.895 124.698 -0.803 RESID 97 (R): C 174.886 174.886 176.097 -1.211 RESID 97 (R): CA 54.851 54.851 56.398 -1.547 RESID 97 (R): CB 29.102 29.102 31.309 -2.207 RESID 97 (R): H 8.668 8.668 8.574 0.094 RESID 98 (E): N 123.454 123.454 125.845 -2.391 RESID 98 (E): C 174.698 174.698 175.454 -0.756 RESID 98 (E): CA 53.934 53.934 55.054 -1.120 RESID 98 (E): CB 28.870 28.870 29.852 -0.982 RESID 98 (E): H 8.640 8.640 8.753 -0.113 RESID 99 (P): C 177.310 177.310 176.744 0.566 RESID 99 (P): CA 62.255 62.255 62.003 0.252 RESID 100 (R): N 122.249 122.249 120.921 1.328 RESID 100 (R): C 178.541 178.541 178.479 0.062 RESID 100 (R): CA 52.791 52.791 55.638 -2.847 RESID 100 (R): CB 29.651 29.651 32.276 -2.625 RESID 100 (R): H 9.705 9.705 8.440 1.265 RESID 101 (G): N 117.171 117.171 108.664 8.507 RESID 101 (G): C 176.082 176.082 176.111 -0.029 RESID 101 (G): CA 47.978 47.978 47.578 0.400 RESID 101 (G): H 11.576 11.576 9.269 2.307 RESID 102 (S): N 115.107 115.107 115.700 -0.593 RESID 102 (S): C 176.928 176.928 176.239 0.689 RESID 102 (S): CA 60.505 60.505 61.004 -0.499 RESID 102 (S): CB 61.273 61.273 62.403 -1.130 RESID 102 (S): H 9.200 9.200 8.607 0.593 RESID 103 (D): N 123.327 123.327 123.001 0.326 RESID 103 (D): C 179.792 179.792 177.911 1.881 RESID 103 (D): CA 56.436 56.436 57.121 -0.685 RESID 103 (D): CB 40.660 40.660 40.527 0.133 RESID 103 (D): H 7.313 7.313 7.375 -0.062 RESID 104 (I): N 126.089 126.089 118.852 7.237 RESID 104 (I): C 172.708 172.708 176.393 -3.685 RESID 104 (I): CA 65.268 65.268 64.139 1.129 RESID 104 (I): CB 35.733 35.733 37.314 -1.581 RESID 104 (I): H 7.376 7.376 7.412 -0.036 RESID 105 (A): N 112.574 112.574 118.050 -5.476 RESID 105 (A): C 177.245 177.245 177.588 -0.343 RESID 105 (A): CA 50.158 50.158 51.624 -1.466 RESID 105 (A): CB 17.583 17.583 19.146 -1.563 RESID 105 (A): H 6.905 6.905 7.491 -0.586 RESID 106 (G): N 102.545 102.545 106.825 -4.280 RESID 106 (G): C 173.806 173.806 175.558 -1.752 RESID 106 (G): CA 44.935 44.935 45.732 -0.797 RESID 106 (G): H 6.901 6.901 7.236 -0.335 RESID 107 (T): N 113.545 113.545 115.015 -1.470 RESID 107 (T): C 176.994 176.994 175.662 1.332 RESID 107 (T): CA 63.491 63.491 65.019 -1.528 RESID 107 (T): CB 68.163 68.163 68.942 -0.779 RESID 107 (T): H 8.167 8.167 7.943 0.224 RESID 108 (T): N 106.587 106.587 112.489 -5.902 RESID 108 (T): C 173.286 173.286 173.665 -0.379 RESID 108 (T): CA 60.644 60.644 61.316 -0.672 RESID 108 (T): CB 68.841 68.841 69.594 -0.753 RESID 108 (T): H 7.078 7.078 7.575 -0.497 RESID 109 (S): N 112.545 112.545 116.390 -3.845 RESID 109 (S): C 174.072 174.072 173.800 0.272 RESID 109 (S): CA 53.759 53.759 56.699 -2.939 RESID 109 (S): CB 65.925 65.925 65.824 0.101 RESID 109 (S): H 7.063 7.063 7.635 -0.572 RESID 110 (T): N 113.000 113.000 112.523 0.477 RESID 110 (T): C 175.876 175.876 175.492 0.384 RESID 110 (T): CA 59.109 59.109 60.476 -1.367 RESID 110 (T): CB 70.769 70.769 70.344 0.425 RESID 110 (T): H 8.787 8.787 8.217 0.570 RESID 111 (L): N 122.955 122.955 124.276 -1.321 RESID 111 (L): C 178.190 178.190 178.386 -0.196 RESID 111 (L): CA 57.509 57.509 58.021 -0.512 RESID 111 (L): CB 39.984 39.984 41.073 -1.089 RESID 111 (L): H 8.744 8.744 8.643 0.101 RESID 112 (Q): N 116.038 116.038 117.066 -1.028 RESID 112 (Q): C 179.694 179.694 178.501 1.193 RESID 112 (Q): CA 59.104 59.104 59.498 -0.394 RESID 112 (Q): CB 26.831 26.831 27.724 -0.893 RESID 112 (Q): H 8.087 8.087 8.610 -0.523 RESID 113 (E): N 121.141 121.141 119.265 1.876 RESID 113 (E): C 177.739 177.739 179.106 -1.367 RESID 113 (E): CA 58.363 58.363 58.969 -0.606 RESID 113 (E): CB 28.268 28.268 28.974 -0.707 RESID 113 (E): H 7.597 7.597 7.664 -0.067 RESID 114 (Q): N 118.191 118.191 119.547 -1.356 RESID 114 (Q): C 178.242 178.242 178.776 -0.534 RESID 114 (Q): CA 59.584 59.584 59.387 0.197 RESID 114 (Q): CB 26.944 26.944 28.913 -1.969 RESID 114 (Q): H 7.939 7.939 8.203 -0.264 RESID 115 (I): N 118.450 118.450 119.978 -1.528 RESID 115 (I): C 179.560 179.560 178.186 1.374 RESID 115 (I): CA 65.128 65.128 64.941 0.187 RESID 115 (I): CB 37.374 37.374 37.683 -0.309 RESID 115 (I): H 8.568 8.568 8.646 -0.078 RESID 116 (G): N 111.333 111.333 108.092 3.241 RESID 116 (G): C 176.068 176.068 176.416 -0.348 RESID 116 (G): CA 46.753 46.753 46.897 -0.144 RESID 116 (G): H 8.096 8.096 8.189 -0.093 RESID 117 (W): N 121.898 121.898 122.620 -0.722 RESID 117 (W): C 178.922 178.922 178.310 0.612 RESID 117 (W): CA 61.621 61.621 59.132 2.489 RESID 117 (W): CB 26.857 26.857 29.420 -2.563 RESID 117 (W): H 8.209 8.209 7.931 0.278 RESID 118 (M): N 116.542 116.542 118.259 -1.717 RESID 118 (M): C 177.388 177.388 177.264 0.124 RESID 118 (M): CA 59.236 59.236 58.541 0.695 RESID 118 (M): CB 33.926 33.926 32.287 1.639 RESID 118 (M): H 8.444 8.444 8.405 0.039 RESID 119 (T): N 105.059 105.059 108.465 -3.406 RESID 119 (T): C 173.698 173.698 174.596 -0.898 RESID 119 (T): CA 60.733 60.733 61.675 -0.942 RESID 119 (T): CB 69.513 69.513 69.443 0.070 RESID 119 (T): H 7.846 7.846 7.806 0.040 RESID 120 (H): N 123.771 123.771 123.761 0.010 RESID 120 (H): CA 56.833 56.833 56.986 -0.153 RESID 120 (H): CB 28.064 28.064 30.976 -2.912 RESID 120 (H): H 7.164 7.164 7.758 -0.594 RESID 121 (N): N 119.903 119.903 119.541 0.362 RESID 121 (N): C 172.676 172.676 173.364 -0.688 RESID 121 (N): CA 48.856 48.856 50.217 -1.361 RESID 121 (N): CB 39.097 39.097 37.879 1.218 RESID 121 (N): H 7.343 7.343 7.435 -0.092 RESID 123 (P): C 177.534 177.534 176.368 1.166 RESID 123 (P): CA 63.741 63.741 62.852 0.889 RESID 123 (P): CB 31.775 31.775 32.168 -0.393 RESID 124 (I): N 122.849 122.849 122.012 0.837 RESID 124 (I): C 176.283 176.283 174.821 1.462 RESID 124 (I): CA 58.730 58.730 57.215 1.516 RESID 124 (I): CB 37.233 37.233 37.938 -0.704 RESID 124 (I): H 8.169 8.169 8.650 -0.481 RESID 125 (P): C 176.868 176.868 177.122 -0.254 RESID 125 (P): CA 62.385 62.385 62.096 0.289 RESID 125 (P): CB 27.782 27.782 29.975 -2.193 RESID 126 (V): N 116.294 116.294 118.659 -2.365 RESID 126 (V): C 176.590 176.590 177.184 -0.594 RESID 126 (V): CA 65.363 65.363 65.696 -0.333 RESID 126 (V): CB 29.835 29.835 30.439 -0.604 RESID 126 (V): H 8.970 8.970 8.114 0.856 RESID 127 (G): N 106.447 106.447 108.714 -2.267 RESID 127 (G): C 174.703 174.703 175.882 -1.179 RESID 127 (G): CA 46.749 46.749 47.321 -0.572 RESID 127 (G): H 7.652 7.652 8.634 -0.982 RESID 128 (E): N 121.623 121.623 121.891 -0.268 RESID 128 (E): C 179.564 179.564 179.063 0.501 RESID 128 (E): CA 57.803 57.803 58.774 -0.971 RESID 128 (E): CB 28.431 28.431 29.053 -0.622 RESID 128 (E): H 7.487 7.487 7.547 -0.060 RESID 129 (I): N 121.512 121.512 120.420 1.092 RESID 129 (I): C 176.160 176.160 177.323 -1.163 RESID 129 (I): CA 64.812 64.812 65.064 -0.252 RESID 129 (I): CB 37.048 37.048 37.661 -0.613 RESID 129 (I): H 7.989 7.989 8.057 -0.068 RESID 130 (Y): N 117.173 117.173 119.428 -2.255 RESID 130 (Y): C 178.253 178.253 177.021 1.232 RESID 130 (Y): CA 55.781 55.781 59.718 -3.937 RESID 130 (Y): CB 35.821 35.821 37.684 -1.863 RESID 130 (Y): H 7.165 7.165 7.602 -0.437 RESID 131 (K): N 116.783 116.783 119.473 -2.690 RESID 131 (K): C 177.704 177.704 178.574 -0.870 RESID 131 (K): CA 59.987 59.987 59.797 0.190 RESID 131 (K): CB 31.065 31.065 32.147 -1.082 RESID 131 (K): H 7.893 7.893 7.790 0.103 RESID 132 (R): N 118.109 118.109 119.812 -1.703 RESID 132 (R): C 179.163 179.163 178.416 0.747 RESID 132 (R): CA 59.443 59.443 59.998 -0.555 RESID 132 (R): CB 28.311 28.311 30.159 -1.848 RESID 132 (R): H 7.444 7.444 7.882 -0.438 RESID 133 (W): N 122.208 122.208 118.401 3.807 RESID 133 (W): C 178.412 178.412 178.945 -0.533 RESID 133 (W): CA 57.982 57.982 58.557 -0.575 RESID 133 (W): CB 28.473 28.473 28.480 -0.007 RESID 133 (W): H 7.848 7.848 7.645 0.203 RESID 134 (I): N 119.377 119.377 120.161 -0.784 RESID 134 (I): C 178.229 178.229 178.317 -0.088 RESID 134 (I): CA 64.967 64.967 65.773 -0.806 RESID 134 (I): CB 36.899 36.899 37.496 -0.597 RESID 134 (I): H 8.366 8.366 7.894 0.472 RESID 135 (I): N 121.583 121.583 120.070 1.513 RESID 135 (I): C 178.458 178.458 178.100 0.358 RESID 135 (I): CA 65.759 65.759 65.441 0.318 RESID 135 (I): CB 36.560 36.560 37.659 -1.099 RESID 135 (I): H 8.721 8.721 8.185 0.536 RESID 136 (L): N 122.910 122.910 121.674 1.236 RESID 136 (L): C 180.667 180.667 179.166 1.501 RESID 136 (L): CA 58.390 58.390 57.571 0.819 RESID 136 (L): CB 40.278 40.278 40.643 -0.365 RESID 136 (L): H 8.195 8.195 8.286 -0.091 RESID 137 (G): N 108.295 108.295 106.917 1.378 RESID 137 (G): C 175.559 175.559 176.368 -0.809 RESID 137 (G): CA 47.061 47.061 47.176 -0.115 RESID 137 (G): H 8.105 8.105 8.038 0.067 RESID 138 (L): N 123.082 123.082 122.348 0.734 RESID 138 (L): C 178.850 178.850 178.891 -0.041 RESID 138 (L): CA 57.568 57.568 57.941 -0.373 RESID 138 (L): CB 40.986 40.986 41.651 -0.665 RESID 138 (L): H 9.333 9.333 8.326 1.007 RESID 139 (N): N 117.938 117.938 117.777 0.161 RESID 139 (N): C 177.742 177.742 177.438 0.304 RESID 139 (N): CA 56.583 56.583 57.009 -0.426 RESID 139 (N): CB 38.574 38.574 38.138 0.436 RESID 139 (N): H 8.607 8.607 8.384 0.223 RESID 140 (K): N 119.634 119.634 120.872 -1.238 RESID 140 (K): C 178.941 178.941 178.551 0.390 RESID 140 (K): CA 59.532 59.532 59.416 0.116 RESID 140 (K): CB 31.590 31.590 32.348 -0.758 RESID 140 (K): H 7.489 7.489 7.554 -0.065 RESID 141 (I): N 120.495 120.495 119.556 0.939 RESID 141 (I): C 178.242 178.242 178.308 -0.066 RESID 141 (I): CA 64.715 64.715 65.235 -0.520 RESID 141 (I): CB 37.361 37.361 38.208 -0.847 RESID 141 (I): H 7.820 7.820 7.927 -0.107 RESID 142 (V): N 118.963 118.963 118.889 0.074 RESID 142 (V): C 178.837 178.837 177.746 1.091 RESID 142 (V): CA 65.102 65.102 65.806 -0.704 RESID 142 (V): CB 30.802 30.802 31.298 -0.496 RESID 142 (V): H 8.420 8.420 8.290 0.130 RESID 143 (R): N 118.110 118.110 118.788 -0.678 RESID 143 (R): C 177.905 177.905 178.856 -0.951 RESID 143 (R): CA 58.020 58.020 57.976 0.044 RESID 143 (R): CB 29.103 29.103 29.367 -0.264 RESID 143 (R): H 7.513 7.513 8.104 -0.591 RESID 144 (M): N 118.063 118.063 117.511 0.552 RESID 144 (M): CA 57.002 57.002 56.725 0.277 RESID 144 (M): CB 31.937 31.937 31.970 -0.033 RESID 144 (M): H 7.708 7.708 7.773 -0.065 RESID 150 (I): C 175.950 175.950 175.966 -0.016 RESID 150 (I): CA 54.937 54.937 61.997 -7.060 RESID 151 (L): N 121.739 121.739 121.146 0.593 RESID 151 (L): C 179.081 179.081 177.195 1.886 RESID 151 (L): CA 57.887 57.887 57.857 0.030 RESID 151 (L): CB 40.276 40.276 41.526 -1.250 RESID 151 (L): H 8.088 8.088 8.104 -0.016 RESID 152 (D): N 116.919 116.919 117.299 -0.380 RESID 152 (D): CA 54.733 54.733 53.503 1.230 RESID 152 (D): CB 37.577 37.577 41.413 -3.836 RESID 152 (D): H 8.280 8.280 8.335 -0.055 RESID 154 (R): C 175.767 175.767 175.650 0.117 RESID 154 (R): CA 53.765 53.765 54.500 -0.735 RESID 154 (R): CB 31.828 31.828 33.377 -1.550 RESID 155 (Q): N 127.597 127.597 126.430 1.167 RESID 155 (Q): C 177.138 177.138 175.106 2.032 RESID 155 (Q): CA 55.402 55.402 55.906 -0.504 RESID 155 (Q): CB 26.369 26.369 29.556 -3.187 RESID 155 (Q): H 7.702 7.702 7.712 -0.010 RESID 156 (G): N 116.971 116.971 112.704 4.267 RESID 156 (G): C 173.487 173.487 175.039 -1.552 RESID 156 (G): CA 44.620 44.620 43.040 1.580 RESID 156 (G): H 9.766 9.766 8.485 1.281 RESID 157 (P): C 177.024 177.024 177.227 -0.203 RESID 157 (P): CA 65.236 65.236 64.660 0.576 RESID 158 (K): N 115.398 115.398 115.559 -0.161 RESID 158 (K): C 175.647 175.647 175.721 -0.074 RESID 158 (K): CA 53.552 53.552 55.081 -1.529 RESID 158 (K): CB 31.288 31.288 32.807 -1.520 RESID 158 (K): H 8.449 8.449 7.959 0.490 RESID 159 (E): N 126.015 126.015 122.041 3.974 RESID 159 (E): C 174.613 174.613 174.897 -0.284 RESID 159 (E): CA 53.094 53.094 53.549 -0.455 RESID 159 (E): CB 30.960 30.960 30.243 0.717 RESID 159 (E): H 6.965 6.965 7.571 -0.606 RESID 160 (P): C 177.549 177.549 177.068 0.481 RESID 160 (P): CA 62.981 62.981 63.159 -0.178 RESID 160 (P): CB 31.569 31.569 32.132 -0.563 RESID 161 (F): N 128.330 128.330 124.695 3.635 RESID 161 (F): C 176.802 176.802 177.046 -0.244 RESID 161 (F): CA 62.509 62.509 61.884 0.625 RESID 161 (F): CB 38.425 38.425 39.758 -1.333 RESID 161 (F): H 9.365 9.365 9.145 0.220 RESID 162 (R): N 115.935 115.935 117.733 -1.798 RESID 162 (R): C 177.306 177.306 177.748 -0.442 RESID 162 (R): CA 59.309 59.309 59.208 0.101 RESID 162 (R): CB 28.973 28.973 29.038 -0.065 RESID 162 (R): H 8.955 8.955 8.494 0.461 RESID 163 (D): N 119.341 119.341 120.845 -1.504 RESID 163 (D): C 178.200 178.200 178.034 0.166 RESID 163 (D): CA 56.673 56.673 56.998 -0.325 RESID 163 (D): CB 39.404 39.404 40.594 -1.190 RESID 163 (D): H 6.915 6.915 7.768 -0.853 RESID 164 (Y): N 124.517 124.517 122.141 2.376 RESID 164 (Y): C 176.010 176.010 176.883 -0.873 RESID 164 (Y): CA 59.022 59.022 61.212 -2.190 RESID 164 (Y): CB 37.334 37.334 38.006 -0.672 RESID 164 (Y): H 7.449 7.449 7.613 -0.164 RESID 165 (V): N 120.308 120.308 118.916 1.392 RESID 165 (V): C 177.809 177.809 177.696 0.113 RESID 165 (V): CA 66.119 66.119 66.754 -0.635 RESID 165 (V): CB 30.516 30.516 31.056 -0.540 RESID 165 (V): H 8.233 8.233 7.942 0.291 RESID 166 (D): N 118.556 118.556 119.166 -0.610 RESID 166 (D): C 178.967 178.967 178.601 0.366 RESID 166 (D): CA 57.397 57.397 57.394 0.003 RESID 166 (D): CB 40.402 40.402 40.599 -0.197 RESID 166 (D): H 7.477 7.477 7.742 -0.265 RESID 167 (R): N 119.305 119.305 119.223 0.082 RESID 167 (R): C 179.130 179.130 178.780 0.350 RESID 167 (R): CA 59.632 59.632 59.304 0.327 RESID 167 (R): CB 29.301 29.301 30.201 -0.900 RESID 167 (R): H 7.763 7.763 7.838 -0.075 RESID 168 (F): N 124.615 124.615 121.709 2.906 RESID 168 (F): CA 61.879 61.879 61.606 0.273 RESID 168 (F): H 8.964 8.964 8.623 0.341 RESID 193 (N): C 175.073 175.073 173.886 1.187 RESID 193 (N): CA 52.412 52.412 52.178 0.234 RESID 193 (N): CB 37.527 37.527 39.624 -2.097 RESID 194 (A): N 124.930 124.930 122.264 2.666 RESID 194 (A): C 175.707 175.707 176.020 -0.313 RESID 194 (A): CA 51.299 51.299 52.078 -0.779 RESID 194 (A): CB 17.885 17.885 19.658 -1.773 RESID 194 (A): H 7.170 7.170 7.398 -0.228 RESID 195 (N): N 119.594 119.594 117.729 1.865 RESID 195 (N): C 172.979 172.979 175.328 -2.349 RESID 195 (N): CA 50.967 50.967 52.036 -1.069 RESID 195 (N): CB 34.808 34.808 37.766 -2.958 RESID 195 (N): H 8.983 8.983 8.240 0.743 RESID 196 (P): C 178.957 178.957 178.166 0.791 RESID 196 (P): CA 66.313 66.313 66.048 0.265 RESID 196 (P): CB 31.188 31.188 31.797 -0.609 RESID 197 (D): N 115.874 115.874 116.765 -0.891 RESID 197 (D): C 179.114 179.114 178.048 1.066 RESID 197 (D): CA 56.882 56.882 56.327 0.555 RESID 197 (D): CB 40.320 40.320 40.648 -0.328 RESID 197 (D): H 7.625 7.625 9.125 -1.500 RESID 198 (C): N 116.924 116.924 119.601 -2.677 RESID 198 (C): C 176.465 176.465 176.016 0.449 RESID 198 (C): CA 63.169 63.169 61.563 1.606 RESID 198 (C): CB 27.167 27.167 27.950 -0.783 RESID 198 (C): H 8.464 8.464 8.034 0.430 RESID 199 (K): N 122.133 122.133 121.162 0.971 RESID 199 (K): C 178.115 178.115 178.344 -0.229 RESID 199 (K): CA 60.964 60.964 60.240 0.724 RESID 199 (K): CB 31.361 31.361 32.362 -1.001 RESID 199 (K): H 9.412 9.412 8.570 0.842 RESID 200 (T): N 113.262 113.262 112.908 0.354 RESID 200 (T): C 176.415 176.415 176.539 -0.124 RESID 200 (T): CA 66.219 66.219 65.351 0.868 RESID 200 (T): CB 68.297 68.297 68.143 0.154 RESID 200 (T): H 7.494 7.494 7.705 -0.211 RESID 201 (I): N 122.732 122.732 120.996 1.736 RESID 201 (I): C 178.415 178.415 178.118 0.297 RESID 201 (I): CA 63.967 63.967 64.200 -0.233 RESID 201 (I): CB 37.242 37.242 37.790 -0.548 RESID 201 (I): H 6.728 6.728 7.058 -0.330 RESID 202 (L): N 119.251 119.251 120.375 -1.124 RESID 202 (L): C 180.658 180.658 179.056 1.602 RESID 202 (L): CA 57.064 57.064 57.695 -0.631 RESID 202 (L): CB 40.987 40.987 41.464 -0.477 RESID 202 (L): H 8.385 8.385 8.478 -0.093 RESID 203 (K): N 119.240 119.240 119.389 -0.149 RESID 203 (K): C 178.347 178.347 176.957 1.390 RESID 203 (K): CA 58.297 58.297 57.427 0.870 RESID 203 (K): CB 30.704 30.704 32.149 -1.445 RESID 203 (K): H 8.395 8.395 8.454 -0.059 RESID 204 (A): N 120.584 120.584 121.016 -0.432 RESID 204 (A): C 178.811 178.811 177.574 1.237 RESID 204 (A): CA 52.939 52.939 51.734 1.204 RESID 204 (A): CB 17.462 17.462 19.219 -1.757 RESID 204 (A): H 7.115 7.115 7.411 -0.296 RESID 205 (L): N 118.684 118.684 120.255 -1.571 RESID 205 (L): C 178.468 178.468 177.478 0.990 RESID 205 (L): CA 55.890 55.890 54.114 1.776 RESID 205 (L): CB 41.404 41.404 42.805 -1.401 RESID 205 (L): H 7.352 7.352 7.184 0.168 RESID 206 (G): N 104.984 104.984 107.507 -2.523 RESID 206 (G): C 171.732 171.732 175.007 -3.275 RESID 206 (G): CA 43.912 43.912 44.319 -0.407 RESID 206 (G): H 7.381 7.381 8.387 -1.006 RESID 207 (P): C 178.227 178.227 177.580 0.647 RESID 207 (P): CA 63.017 63.017 63.923 -0.906 RESID 207 (P): CB 30.945 30.945 32.108 -1.163 RESID 208 (G): N 110.320 110.320 106.915 3.405 RESID 208 (G): C 174.622 174.622 173.570 1.052 RESID 208 (G): CA 44.911 44.911 44.432 0.479 RESID 208 (G): H 8.686 8.686 8.284 0.402 RESID 209 (A): N 123.707 123.707 125.882 -2.175 RESID 209 (A): C 177.737 177.737 177.610 0.127 RESID 209 (A): CA 52.003 52.003 52.212 -0.209 RESID 209 (A): CB 18.744 18.744 19.427 -0.683 RESID 209 (A): H 7.150 7.150 7.892 -0.742 RESID 210 (T): N 113.619 113.619 115.663 -2.044 RESID 210 (T): C 175.876 175.876 176.204 -0.328 RESID 210 (T): CA 60.024 60.024 60.384 -0.360 RESID 210 (T): CB 70.901 70.901 70.608 0.293 RESID 210 (T): H 8.527 8.527 8.073 0.454 RESID 211 (L): N 122.955 122.955 124.306 -1.351 RESID 211 (L): C 179.156 179.156 179.285 -0.129 RESID 211 (L): CA 57.708 57.708 58.504 -0.796 RESID 211 (L): CB 40.105 40.105 41.516 -1.411 RESID 211 (L): H 8.744 8.744 8.718 0.026 RESID 212 (E): N 117.895 117.895 119.265 -1.370 RESID 212 (E): C 179.562 179.562 178.821 0.741 RESID 212 (E): CA 59.890 59.890 59.734 0.156 RESID 212 (E): CB 28.175 28.175 29.254 -1.079 RESID 212 (E): H 8.475 8.475 8.812 -0.337 RESID 213 (E): N 120.952 120.952 119.280 1.672 RESID 213 (E): C 180.145 180.145 179.131 1.014 RESID 213 (E): CA 58.972 58.972 59.275 -0.303 RESID 213 (E): CB 28.702 28.702 29.610 -0.908 RESID 213 (E): H 7.697 7.697 7.584 0.113 RESID 214 (M): N 120.336 120.336 119.076 1.260 RESID 214 (M): C 177.479 177.479 178.444 -0.965 RESID 214 (M): CA 59.799 59.799 59.760 0.039 RESID 214 (M): CB 32.189 32.189 32.694 -0.505 RESID 214 (M): H 8.425 8.425 8.416 0.009 RESID 215 (M): N 117.288 117.288 119.388 -2.100 RESID 215 (M): C 179.727 179.727 178.116 1.611 RESID 215 (M): CA 58.940 58.940 58.788 0.152 RESID 215 (M): CB 31.779 31.779 32.061 -0.282 RESID 215 (M): H 8.724 8.724 8.421 0.303 RESID 216 (T): N 117.071 117.071 115.792 1.279 RESID 216 (T): C 176.723 176.723 177.148 -0.425 RESID 216 (T): CA 66.075 66.075 66.528 -0.453 RESID 216 (T): CB 68.086 68.086 68.442 -0.356 RESID 216 (T): H 8.249 8.249 7.980 0.269 RESID 217 (A): N 123.326 123.326 124.353 -1.027 RESID 217 (A): C 179.598 179.598 178.622 0.976 RESID 217 (A): CA 54.428 54.428 54.516 -0.088 RESID 217 (A): CB 18.026 18.026 18.431 -0.406 RESID 217 (A): H 7.888 7.888 8.124 -0.236 RESID 218 (C): N 111.345 111.345 115.915 -4.570 RESID 218 (C): C 175.569 175.569 174.210 1.359 RESID 218 (C): CA 59.945 59.945 58.333 1.612 RESID 218 (C): CB 27.627 27.627 27.524 0.103 RESID 218 (C): H 7.323 7.323 7.658 -0.335 RESID 219 (Q): N 122.489 122.489 122.102 0.387 RESID 219 (Q): C 176.515 176.515 176.539 -0.024 RESID 219 (Q): CA 57.867 57.867 57.469 0.398 RESID 219 (Q): CB 27.685 27.685 28.951 -1.266 RESID 219 (Q): H 7.449 7.449 7.494 -0.045 RESID 220 (G): N 109.961 109.961 113.534 -3.573 RESID 220 (G): C 174.537 174.537 173.805 0.732 RESID 220 (G): CA 44.908 44.908 45.392 -0.484 RESID 220 (G): H 8.537 8.537 8.662 -0.125 N HA C CA CB H RESID 3 (V): 0.695 ----- -0.284 -0.495 -0.950 -0.199 RESID 4 (Q): 0.995 ----- 0.678 0.005 0.210 -0.205 RESID 5 (N): 3.350 ----- -0.464 -2.611 -1.490 0.058 RESID 6 (L): -4.698 ----- 1.174 0.018 -1.282 -0.540 RESID 7 (Q): -0.717 ----- -0.335 0.148 -0.112 -0.579 RESID 8 (G): 0.883 ----- 0.035 -0.128 ----- 0.462 RESID 9 (Q): 1.131 ----- -0.625 -1.037 -0.390 -0.246 RESID 10 (M): 0.113 ----- 0.424 -0.723 -1.108 -0.173 RESID 11 (V): -3.015 ----- -0.802 -0.648 -1.229 0.008 RESID 12 (H): 2.250 ----- ----- 2.869 1.767 1.001 RESID 13 (Q): 1.441 ----- -0.647 -0.782 0.816 -0.235 RESID 14 (A): -3.359 ----- 0.061 -0.596 -1.540 -0.142 RESID 15 (I): 0.008 ----- -1.977 0.017 -0.331 -0.233 RESID 16 (S): 2.032 ----- -0.152 -1.550 -0.425 0.235 RESID 17 (P): ----- ----- 0.453 -0.620 -0.597 ----- RESID 18 (R): -1.161 ----- 1.280 -0.109 -0.573 -0.628 RESID 19 (T): 3.715 ----- -0.933 -0.124 -0.398 -0.157 RESID 20 (L): -0.865 ----- -0.983 -0.167 -0.903 -0.542 RESID 21 (N): -1.030 ----- 0.148 -0.543 -0.739 0.203 RESID 22 (A): -0.884 ----- ----- -0.692 -0.708 -0.281 RESID 23 (W): ----- ----- -2.021 -2.050 ----- ----- RESID 24 (V): 3.017 ----- 0.673 1.015 -0.332 0.081 RESID 25 (K): -2.887 ----- 0.205 -1.160 -1.689 0.212 RESID 26 (V): ----- ----- -0.545 -1.154 ----- ----- RESID 27 (V): 1.288 ----- 1.498 -0.999 ----- -0.121 RESID 28 (E): 1.374 ----- -0.557 -0.596 -0.422 0.708 RESID 29 (E): -3.051 ----- -0.328 0.219 -0.304 -0.024 RESID 30 (K): -4.899 ----- 1.067 0.827 0.937 -0.034 RESID 31 (A): 0.518 ----- -2.734 -1.586 -1.841 0.552 RESID 32 (F): -2.778 ----- 0.143 1.910 -0.920 -0.667 RESID 33 (S): -2.725 ----- -1.349 0.595 -1.474 -0.392 RESID 34 (P): ----- ----- 0.577 0.653 -0.924 ----- RESID 35 (E): -0.946 ----- -0.926 -0.571 -0.316 0.879 RESID 36 (V): -2.193 ----- -1.225 -1.575 -0.517 0.185 RESID 37 (I): -1.113 ----- 0.333 0.914 -0.900 -0.156 RESID 38 (P): ----- ----- 1.154 -0.941 -1.882 ----- RESID 39 (M): -0.665 ----- -0.978 0.041 -0.603 -0.551 RESID 40 (F): -0.040 ----- 1.687 0.213 -1.193 -0.121 RESID 41 (S): -0.922 ----- -0.120 0.868 ----- 0.213 RESID 42 (A): -2.419 ----- 0.041 -0.188 -1.375 0.117 RESID 43 (L): ----- ----- -1.045 -0.894 ----- ----- RESID 44 (S): -0.366 ----- 0.352 -0.581 -0.599 -0.300 RESID 45 (E): 2.592 ----- 0.880 -0.303 -0.897 -0.104 RESID 46 (G): 4.435 ----- 0.176 0.292 ----- 0.436 RESID 47 (A): -4.538 ----- 1.149 0.697 -0.084 -0.064 RESID 48 (T): -6.560 ----- 0.107 -1.059 0.371 0.646 RESID 49 (P): ----- ----- -1.672 0.483 -1.895 ----- RESID 50 (Q): -0.836 ----- 1.025 0.529 -0.242 0.290 RESID 51 (D): 0.308 ----- -0.751 0.025 0.170 0.298 RESID 52 (L): 0.222 ----- -0.152 -0.355 -2.376 -0.301 RESID 53 (N): 0.731 ----- 0.291 -0.032 -1.269 0.205 RESID 54 (T): 1.643 ----- 0.416 0.057 -1.010 0.282 RESID 55 (M): 0.400 ----- 0.113 1.786 0.163 -0.123 RESID 56 (L): -0.207 ----- -0.335 -0.264 -1.270 0.436 RESID 57 (N): -1.660 ----- -1.055 -1.302 -0.957 -0.257 RESID 58 (T): -2.694 ----- -0.773 -1.312 -0.164 -0.258 RESID 59 (V): 4.479 ----- -0.753 1.994 -1.022 -0.253 RESID 60 (G): 2.216 ----- -0.787 -2.389 ----- 0.697 RESID 61 (G): 0.444 ----- -1.476 -1.074 ----- -0.152 RESID 62 (H): -3.698 ----- ----- -0.636 0.064 0.489 RESID 63 (Q): -5.193 ----- 1.665 0.831 -1.306 0.298 RESID 64 (A): -0.818 ----- 1.197 0.203 -1.109 0.143 RESID 65 (A): -0.011 ----- -0.309 -0.478 -1.107 -0.373 RESID 66 (M): -2.884 ----- 0.984 -1.975 -2.284 -0.194 RESID 67 (Q): 2.280 ----- -0.271 -0.630 -1.763 -0.101 RESID 68 (M): 0.375 ----- 0.953 -0.995 -0.822 -0.166 RESID 69 (L): 3.376 ----- -0.353 0.525 -0.534 -0.107 RESID 70 (K): -0.574 ----- 0.203 -0.612 -1.496 -0.003 RESID 71 (E): 1.385 ----- 0.033 -0.090 -0.780 0.215 RESID 72 (T): 0.954 ----- -0.546 -0.202 -0.478 0.036 RESID 73 (I): 0.369 ----- -0.904 -0.546 -0.813 -0.439 RESID 74 (N): -0.771 ----- 1.046 -0.482 -0.682 -0.482 RESID 75 (E): 1.500 ----- 0.796 -0.463 -1.190 0.039 RESID 76 (E): 1.324 ----- 1.085 -0.716 -2.478 -0.040 RESID 77 (A): 3.166 ----- -0.273 -0.700 -1.595 0.287 RESID 78 (A): -0.951 ----- 1.959 -0.481 -1.521 -0.271 RESID 79 (E): 1.408 ----- 0.338 -0.785 -1.201 0.037 RESID 80 (W): -0.231 ----- 1.807 0.340 -0.711 -0.274 RESID 81 (D): 1.572 ----- 0.009 -0.121 -0.867 0.052 RESID 82 (R): 1.937 ----- -0.149 0.171 -0.781 0.465 RESID 83 (L): -0.501 ----- 0.128 -0.937 -1.189 -0.163 RESID 84 (H): 1.134 ----- ----- -0.024 -1.937 -0.266 RESID 85 (P): ----- ----- 0.926 0.170 -1.278 ----- RESID 86 (V): -1.706 ----- 0.109 -1.728 -0.343 -0.088 RESID 87 (H): -0.113 ----- ----- 0.464 -1.568 0.170 RESID 88 (A): 0.288 ----- -0.160 -0.901 -0.718 -0.183 RESID 89 (G): 0.524 ----- -1.701 -0.159 ----- -0.248 RESID 90 (P): ----- ----- 0.684 -0.473 -1.350 ----- RESID 91 (I): 4.495 ----- 0.291 -0.726 -1.118 0.197 RESID 92 (A): 0.892 ----- -2.245 -0.558 -1.238 -0.192 RESID 93 (P): ----- ----- 1.075 -0.959 -1.253 ----- RESID 94 (G): 8.293 ----- 0.409 0.097 ----- 0.551 RESID 95 (Q): 1.116 ----- -0.110 -0.417 -1.873 -0.019 RESID 96 (M): 2.330 ----- 0.068 0.316 -0.457 0.127 RESID 97 (R): -0.803 ----- -1.211 -1.547 -2.207 0.094 RESID 98 (E): -2.391 ----- -0.756 -1.120 -0.982 -0.113 RESID 99 (P): ----- ----- 0.566 0.252 ----- ----- RESID 100 (R): 1.328 ----- 0.062 -2.847 -2.625 1.265 RESID 101 (G): 8.507 ----- -0.029 0.400 ----- 2.307 RESID 102 (S): -0.593 ----- 0.689 -0.499 -1.130 0.593 RESID 103 (D): 0.326 ----- 1.881 -0.685 0.133 -0.062 RESID 104 (I): 7.237 ----- -3.685 1.129 -1.581 -0.036 RESID 105 (A): -5.476 ----- -0.343 -1.466 -1.563 -0.586 RESID 106 (G): -4.280 ----- -1.752 -0.797 ----- -0.335 RESID 107 (T): -1.470 ----- 1.332 -1.528 -0.779 0.224 RESID 108 (T): -5.902 ----- -0.379 -0.672 -0.753 -0.497 RESID 109 (S): -3.845 ----- 0.272 -2.939 0.101 -0.572 RESID 110 (T): 0.477 ----- 0.384 -1.367 0.425 0.570 RESID 111 (L): -1.321 ----- -0.196 -0.512 -1.089 0.101 RESID 112 (Q): -1.028 ----- 1.193 -0.394 -0.893 -0.523 RESID 113 (E): 1.876 ----- -1.367 -0.606 -0.707 -0.067 RESID 114 (Q): -1.356 ----- -0.534 0.197 -1.969 -0.264 RESID 115 (I): -1.528 ----- 1.374 0.187 -0.309 -0.078 RESID 116 (G): 3.241 ----- -0.348 -0.144 ----- -0.093 RESID 117 (W): -0.722 ----- 0.612 2.489 -2.563 0.278 RESID 118 (M): -1.717 ----- 0.124 0.695 1.639 0.039 RESID 119 (T): -3.406 ----- -0.898 -0.942 0.070 0.040 RESID 120 (H): 0.010 ----- ----- -0.153 -2.912 -0.594 RESID 121 (N): 0.362 ----- -0.688 -1.361 1.218 -0.092 RESID 123 (P): ----- ----- 1.166 0.889 -0.393 ----- RESID 124 (I): 0.837 ----- 1.462 1.516 -0.704 -0.481 RESID 125 (P): ----- ----- -0.254 0.289 -2.193 ----- RESID 126 (V): -2.365 ----- -0.594 -0.333 -0.604 0.856 RESID 127 (G): -2.267 ----- -1.179 -0.572 ----- -0.982 RESID 128 (E): -0.268 ----- 0.501 -0.971 -0.622 -0.060 RESID 129 (I): 1.092 ----- -1.163 -0.252 -0.613 -0.068 RESID 130 (Y): -2.255 ----- 1.232 -3.937 -1.863 -0.437 RESID 131 (K): -2.690 ----- -0.870 0.190 -1.082 0.103 RESID 132 (R): -1.703 ----- 0.747 -0.555 -1.848 -0.438 RESID 133 (W): 3.807 ----- -0.533 -0.575 -0.007 0.203 RESID 134 (I): -0.784 ----- -0.088 -0.806 -0.597 0.472 RESID 135 (I): 1.513 ----- 0.358 0.318 -1.099 0.536 RESID 136 (L): 1.236 ----- 1.501 0.819 -0.365 -0.091 RESID 137 (G): 1.378 ----- -0.809 -0.115 ----- 0.067 RESID 138 (L): 0.734 ----- -0.041 -0.373 -0.665 1.007 RESID 139 (N): 0.161 ----- 0.304 -0.426 0.436 0.223 RESID 140 (K): -1.238 ----- 0.390 0.116 -0.758 -0.065 RESID 141 (I): 0.939 ----- -0.066 -0.520 -0.847 -0.107 RESID 142 (V): 0.074 ----- 1.091 -0.704 -0.496 0.130 RESID 143 (R): -0.678 ----- -0.951 0.044 -0.264 -0.591 RESID 144 (M): 0.552 ----- ----- 0.277 -0.033 -0.065 RESID 150 (I): ----- ----- -0.016 -7.060 ----- ----- RESID 151 (L): 0.593 ----- 1.886 0.030 -1.250 -0.016 RESID 152 (D): -0.380 ----- ----- 1.230 -3.836 -0.055 RESID 154 (R): ----- ----- 0.117 -0.735 -1.550 ----- RESID 155 (Q): 1.167 ----- 2.032 -0.504 -3.187 -0.010 RESID 156 (G): 4.267 ----- -1.552 1.580 ----- 1.281 RESID 157 (P): ----- ----- -0.203 0.576 ----- ----- RESID 158 (K): -0.161 ----- -0.074 -1.529 -1.520 0.490 RESID 159 (E): 3.974 ----- -0.284 -0.455 0.717 -0.606 RESID 160 (P): ----- ----- 0.481 -0.178 -0.563 ----- RESID 161 (F): 3.635 ----- -0.244 0.625 -1.333 0.220 RESID 162 (R): -1.798 ----- -0.442 0.101 -0.065 0.461 RESID 163 (D): -1.504 ----- 0.166 -0.325 -1.190 -0.853 RESID 164 (Y): 2.376 ----- -0.873 -2.190 -0.672 -0.164 RESID 165 (V): 1.392 ----- 0.113 -0.635 -0.540 0.291 RESID 166 (D): -0.610 ----- 0.366 0.003 -0.197 -0.265 RESID 167 (R): 0.082 ----- 0.350 0.327 -0.900 -0.075 RESID 168 (F): 2.906 ----- ----- 0.273 ----- 0.341 RESID 193 (N): ----- ----- 1.187 0.234 -2.097 ----- RESID 194 (A): 2.666 ----- -0.313 -0.779 -1.773 -0.228 RESID 195 (N): 1.865 ----- -2.349 -1.069 -2.958 0.743 RESID 196 (P): ----- ----- 0.791 0.265 -0.609 ----- RESID 197 (D): -0.891 ----- 1.066 0.555 -0.328 -1.500 RESID 198 (C): -2.677 ----- 0.449 1.606 -0.783 0.430 RESID 199 (K): 0.971 ----- -0.229 0.724 -1.001 0.842 RESID 200 (T): 0.354 ----- -0.124 0.868 0.154 -0.211 RESID 201 (I): 1.736 ----- 0.297 -0.233 -0.548 -0.330 RESID 202 (L): -1.124 ----- 1.602 -0.631 -0.477 -0.093 RESID 203 (K): -0.149 ----- 1.390 0.870 -1.445 -0.059 RESID 204 (A): -0.432 ----- 1.237 1.204 -1.757 -0.296 RESID 205 (L): -1.571 ----- 0.990 1.776 -1.401 0.168 RESID 206 (G): -2.523 ----- -3.275 -0.407 ----- -1.006 RESID 207 (P): ----- ----- 0.647 -0.906 -1.163 ----- RESID 208 (G): 3.405 ----- 1.052 0.479 ----- 0.402 RESID 209 (A): -2.175 ----- 0.127 -0.209 -0.683 -0.742 RESID 210 (T): -2.044 ----- -0.328 -0.360 0.293 0.454 RESID 211 (L): -1.351 ----- -0.129 -0.796 -1.411 0.026 RESID 212 (E): -1.370 ----- 0.741 0.156 -1.079 -0.337 RESID 213 (E): 1.672 ----- 1.014 -0.303 -0.908 0.113 RESID 214 (M): 1.260 ----- -0.965 0.039 -0.505 0.009 RESID 215 (M): -2.100 ----- 1.611 0.152 -0.282 0.303 RESID 216 (T): 1.279 ----- -0.425 -0.453 -0.356 0.269 RESID 217 (A): -1.027 ----- 0.976 -0.088 -0.406 -0.236 RESID 218 (C): -4.570 ----- 1.359 1.612 0.103 -0.335 RESID 219 (Q): 0.387 ----- -0.024 0.398 -1.266 -0.045 RESID 220 (G): -3.573 ----- 0.732 -0.484 ----- -0.125 DATA CS_STAT_INFO N RMS: 2.430 ppm Count: 168 Average Difference: 0.030 +/- 2.437 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.993 ppm Count: 179 Average Difference: -0.039 +/- 0.995 ppm DATA CS_STAT_INFO CA RMS: 1.099 ppm Count: 188 Average Difference: 0.284 +/- 1.065 ppm DATA CS_STAT_INFO CB RMS: 1.258 ppm Count: 164 Average Difference: 0.906 +/- 0.875 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 168 Average Difference: -0.008 +/- 0.452 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 116.932 4.865 RESID 2 (I): C 175.076 175.076 174.656 0.420 RESID 2 (I): CA 60.065 60.065 59.781 0.284 RESID 2 (I): CB 36.922 36.922 41.253 -4.331 RESID 2 (I): H 8.833 8.833 8.035 0.798 RESID 3 (V): N 123.386 123.386 123.723 -0.337 RESID 3 (V): C 173.600 173.600 173.800 -0.200 RESID 3 (V): CA 58.889 58.889 60.614 -1.725 RESID 3 (V): CB 34.329 34.329 36.666 -2.337 RESID 3 (V): H 8.866 8.866 8.953 -0.087 RESID 4 (Q): N 122.509 122.509 122.071 0.438 RESID 4 (Q): C 176.878 176.878 175.666 1.212 RESID 4 (Q): CA 54.598 54.598 54.160 0.438 RESID 4 (Q): CB 29.830 29.830 29.855 -0.025 RESID 4 (Q): H 8.295 8.295 8.472 -0.177 RESID 5 (N): N 124.919 124.919 121.971 2.948 RESID 5 (N): C 177.265 177.265 177.086 0.179 RESID 5 (N): CA 50.735 50.735 52.572 -1.837 RESID 5 (N): CB 38.044 38.044 38.953 -0.909 RESID 5 (N): H 8.826 8.826 8.950 -0.123 RESID 6 (L): N 119.054 119.054 121.593 -2.539 RESID 6 (L): C 178.117 178.117 177.978 0.139 RESID 6 (L): CA 57.091 57.091 57.343 -0.252 RESID 6 (L): CB 40.486 40.486 41.064 -0.578 RESID 6 (L): H 8.122 8.122 8.693 -0.571 RESID 7 (Q): N 116.418 116.418 116.623 -0.205 RESID 7 (Q): C 176.219 176.219 176.317 -0.098 RESID 7 (Q): CA 55.744 55.744 55.453 0.291 RESID 7 (Q): CB 27.704 27.704 28.973 -1.268 RESID 7 (Q): H 7.508 7.508 8.149 -0.641 RESID 8 (G): N 108.195 108.195 107.048 1.147 RESID 8 (G): C 174.173 174.173 173.946 0.227 RESID 8 (G): CA 44.989 44.989 45.154 -0.165 RESID 8 (G): H 8.030 8.030 7.651 0.379 RESID 9 (Q): N 120.479 120.479 119.297 1.182 RESID 9 (Q): C 175.131 175.131 175.541 -0.410 RESID 9 (Q): CA 53.889 53.889 55.149 -1.260 RESID 9 (Q): CB 28.735 28.735 29.251 -0.516 RESID 9 (Q): H 7.856 7.856 8.029 -0.173 RESID 10 (M): N 121.290 121.290 122.819 -1.529 RESID 10 (M): C 175.928 175.928 176.570 -0.642 RESID 10 (M): CA 53.759 53.759 54.405 -0.646 RESID 10 (M): CB 30.347 30.347 30.972 -0.625 RESID 10 (M): H 8.403 8.403 8.651 -0.248 RESID 11 (V): N 120.364 120.364 118.622 1.742 RESID 11 (V): C 174.208 174.208 174.400 -0.192 RESID 11 (V): CA 59.235 59.235 59.248 -0.013 RESID 11 (V): CB 34.606 34.606 35.259 -0.653 RESID 11 (V): H 9.036 9.036 8.955 0.081 RESID 12 (H): N 121.877 121.877 121.405 0.472 RESID 12 (H): CA 56.827 56.827 55.802 1.025 RESID 12 (H): CB 31.713 31.713 30.869 0.844 RESID 12 (H): H 8.642 8.642 8.618 0.024 RESID 13 (Q): N 126.102 126.102 127.552 -1.450 RESID 13 (Q): C 173.703 173.703 174.207 -0.504 RESID 13 (Q): CA 53.626 53.626 54.061 -0.435 RESID 13 (Q): CB 31.524 31.524 30.808 0.716 RESID 13 (Q): H 7.905 7.905 7.856 0.049 RESID 14 (A): N 125.798 125.798 126.751 -0.953 RESID 14 (A): C 178.115 178.115 177.806 0.309 RESID 14 (A): CA 51.739 51.739 52.131 -0.392 RESID 14 (A): CB 18.009 18.009 19.619 -1.610 RESID 14 (A): H 8.248 8.248 8.232 0.016 RESID 15 (I): N 121.853 121.853 122.702 -0.849 RESID 15 (I): C 174.670 174.670 176.633 -1.963 RESID 15 (I): CA 61.604 61.604 61.693 -0.089 RESID 15 (I): CB 37.613 37.613 38.253 -0.640 RESID 15 (I): H 8.207 8.207 8.476 -0.269 RESID 16 (S): N 123.681 123.681 122.825 0.856 RESID 16 (S): C 174.298 174.298 174.611 -0.313 RESID 16 (S): CA 55.823 55.823 56.481 -0.658 RESID 16 (S): CB 63.057 63.057 64.162 -1.105 RESID 16 (S): H 8.391 8.391 8.434 -0.043 RESID 17 (P): C 178.827 178.827 178.069 0.758 RESID 17 (P): CA 65.038 65.038 65.094 -0.056 RESID 17 (P): CB 31.142 31.142 31.785 -0.643 RESID 18 (R): N 116.467 116.467 116.484 -0.017 RESID 18 (R): C 179.351 179.351 178.491 0.860 RESID 18 (R): CA 58.853 58.853 58.995 -0.142 RESID 18 (R): CB 28.926 28.926 29.909 -0.983 RESID 18 (R): H 7.914 7.914 7.651 0.263 RESID 19 (T): N 119.838 119.838 118.485 1.353 RESID 19 (T): C 175.796 175.796 176.515 -0.719 RESID 19 (T): CA 65.919 65.919 66.634 -0.715 RESID 19 (T): CB 67.762 67.762 68.611 -0.849 RESID 19 (T): H 7.620 7.620 7.294 0.326 RESID 20 (L): N 121.383 121.383 122.536 -1.153 RESID 20 (L): C 178.591 178.591 178.378 0.213 RESID 20 (L): CA 57.802 57.802 58.282 -0.480 RESID 20 (L): CB 40.426 40.426 42.002 -1.576 RESID 20 (L): H 7.963 7.963 8.441 -0.478 RESID 21 (N): N 116.284 116.284 117.589 -1.305 RESID 21 (N): C 177.526 177.526 177.676 -0.150 RESID 21 (N): CA 55.679 55.679 56.713 -1.034 RESID 21 (N): CB 37.657 37.657 38.197 -0.540 RESID 21 (N): H 8.518 8.518 8.369 0.149 RESID 22 (A): N 122.464 122.464 123.742 -1.278 RESID 22 (A): CA 54.486 54.486 55.106 -0.620 RESID 22 (A): CB 17.409 17.409 18.114 -0.705 RESID 22 (A): H 7.686 7.686 8.034 -0.348 RESID 23 (W): C 175.906 175.906 177.986 -2.080 RESID 23 (W): CA 58.118 58.118 59.983 -1.865 RESID 24 (V): N 118.364 118.364 119.833 -1.469 RESID 24 (V): C 178.306 178.306 177.599 0.707 RESID 24 (V): CA 66.121 66.121 64.628 1.493 RESID 24 (V): CB 30.675 30.675 31.247 -0.572 RESID 24 (V): H 8.211 8.211 8.151 0.060 RESID 25 (K): N 118.058 118.058 120.987 -2.929 RESID 25 (K): C 178.704 178.704 178.768 -0.064 RESID 25 (K): CA 58.386 58.386 59.515 -1.129 RESID 25 (K): CB 30.792 30.792 32.306 -1.514 RESID 25 (K): H 7.664 7.664 7.529 0.135 RESID 26 (V): C 177.469 177.469 178.018 -0.549 RESID 26 (V): CA 65.601 65.601 66.638 -1.037 RESID 27 (V): N 120.450 120.450 118.877 1.573 RESID 27 (V): C 179.017 179.017 177.334 1.683 RESID 27 (V): CA 65.332 65.332 66.014 -0.682 RESID 27 (V): H 7.267 7.267 7.343 -0.076 RESID 28 (E): N 120.013 120.013 118.934 1.079 RESID 28 (E): C 178.548 178.548 179.257 -0.709 RESID 28 (E): CA 58.829 58.829 59.291 -0.462 RESID 28 (E): CB 28.996 28.996 29.520 -0.524 RESID 28 (E): H 8.152 8.152 7.526 0.626 RESID 29 (E): N 116.341 116.341 118.194 -1.853 RESID 29 (E): C 178.425 178.425 178.599 -0.174 RESID 29 (E): CA 58.074 58.074 58.061 0.013 RESID 29 (E): CB 29.963 29.963 30.441 -0.478 RESID 29 (E): H 8.016 8.016 8.011 0.005 RESID 30 (K): N 115.917 115.917 119.429 -3.512 RESID 30 (K): C 176.723 176.723 175.679 1.044 RESID 30 (K): CA 54.979 54.979 54.035 0.945 RESID 30 (K): CB 31.428 31.428 29.893 1.535 RESID 30 (K): H 8.305 8.305 8.251 0.054 RESID 31 (A): N 123.568 123.568 123.633 -0.065 RESID 31 (A): C 174.002 174.002 176.795 -2.793 RESID 31 (A): CA 52.659 52.659 54.434 -1.774 RESID 31 (A): CB 16.561 16.561 18.447 -1.886 RESID 31 (A): H 7.776 7.776 7.348 0.428 RESID 32 (F): N 113.734 113.734 115.733 -1.999 RESID 32 (F): C 174.655 174.655 174.559 0.096 RESID 32 (F): CA 57.609 57.609 56.274 1.335 RESID 32 (F): CB 36.684 36.684 38.055 -1.371 RESID 32 (F): H 7.165 7.165 8.338 -1.173 RESID 33 (S): N 114.771 114.771 118.907 -4.136 RESID 33 (S): C 173.330 173.330 174.224 -0.894 RESID 33 (S): CA 56.575 56.575 57.952 -1.377 RESID 33 (S): CB 62.710 62.710 63.052 -0.342 RESID 33 (S): H 7.103 7.103 7.603 -0.500 RESID 34 (P): C 178.587 178.587 178.563 0.024 RESID 34 (P): CA 65.758 65.758 65.441 0.317 RESID 34 (P): CB 30.853 30.853 31.912 -1.059 RESID 35 (E): N 116.146 116.146 117.574 -1.428 RESID 35 (E): C 177.344 177.344 178.368 -1.024 RESID 35 (E): CA 58.325 58.325 58.948 -0.623 RESID 35 (E): CB 28.896 28.896 28.807 0.089 RESID 35 (E): H 8.524 8.524 8.776 -0.252 RESID 36 (V): N 117.234 117.234 119.281 -2.047 RESID 36 (V): C 176.812 176.812 177.918 -1.106 RESID 36 (V): CA 64.662 64.662 66.350 -1.688 RESID 36 (V): CB 30.815 30.815 31.403 -0.588 RESID 36 (V): H 8.182 8.182 7.952 0.230 RESID 37 (I): N 119.576 119.576 120.510 -0.934 RESID 37 (I): C 175.364 175.364 174.950 0.414 RESID 37 (I): CA 67.294 67.294 67.265 0.029 RESID 37 (I): CB 34.073 34.073 35.465 -1.392 RESID 37 (I): H 7.438 7.438 7.523 -0.085 RESID 38 (P): C 180.208 180.208 179.043 1.165 RESID 38 (P): CA 64.949 64.949 65.940 -0.991 RESID 38 (P): CB 29.647 29.647 31.587 -1.940 RESID 39 (M): N 116.366 116.366 116.594 -0.228 RESID 39 (M): C 177.328 177.328 178.337 -1.009 RESID 39 (M): CA 57.774 57.774 57.238 0.536 RESID 39 (M): CB 31.107 31.107 31.524 -0.417 RESID 39 (M): H 7.018 7.018 7.529 -0.511 RESID 40 (F): N 120.980 120.980 121.121 -0.141 RESID 40 (F): C 178.739 178.739 177.246 1.493 RESID 40 (F): CA 61.458 61.458 61.900 -0.442 RESID 40 (F): CB 37.615 37.615 38.914 -1.299 RESID 40 (F): H 8.748 8.748 8.954 -0.206 RESID 41 (S): N 114.837 114.837 115.994 -1.157 RESID 41 (S): C 175.784 175.784 176.529 -0.745 RESID 41 (S): CA 61.979 61.979 61.437 0.542 RESID 41 (S): H 8.327 8.327 8.111 0.216 RESID 42 (A): N 122.409 122.409 125.408 -2.999 RESID 42 (A): C 180.423 180.423 180.329 0.094 RESID 42 (A): CA 54.191 54.191 54.529 -0.338 RESID 42 (A): CB 17.418 17.418 18.617 -1.199 RESID 42 (A): H 7.703 7.703 7.556 0.147 RESID 43 (L): C 176.663 176.663 178.320 -1.657 RESID 43 (L): CA 55.701 55.701 56.915 -1.214 RESID 44 (S): N 109.630 109.630 111.628 -1.998 RESID 44 (S): C 174.789 174.789 174.554 0.235 RESID 44 (S): CA 57.060 57.060 57.277 -0.217 RESID 44 (S): CB 62.801 62.801 62.861 -0.061 RESID 44 (S): H 7.083 7.083 7.543 -0.460 RESID 45 (E): N 125.573 125.573 123.860 1.713 RESID 45 (E): C 178.209 178.209 177.669 0.540 RESID 45 (E): CA 57.828 57.828 57.979 -0.151 RESID 45 (E): CB 28.286 28.286 29.284 -0.998 RESID 45 (E): H 7.005 7.005 7.200 -0.195 RESID 46 (G): N 115.883 115.883 110.525 5.358 RESID 46 (G): C 174.335 174.335 173.810 0.525 RESID 46 (G): CA 45.438 45.438 45.447 -0.009 RESID 46 (G): H 9.218 9.218 8.578 0.640 RESID 47 (A): N 120.289 120.289 124.540 -4.251 RESID 47 (A): C 178.457 178.457 177.214 1.243 RESID 47 (A): CA 52.699 52.699 52.017 0.682 RESID 47 (A): CB 19.300 19.300 19.382 -0.082 RESID 47 (A): H 7.425 7.425 7.449 -0.024 RESID 48 (T): N 109.456 109.456 115.559 -6.103 RESID 48 (T): C 174.625 174.625 174.625 0.000 RESID 48 (T): CA 59.497 59.497 59.575 -0.078 RESID 48 (T): CB 68.913 68.913 68.783 0.130 RESID 48 (T): H 8.714 8.714 8.078 0.636 RESID 49 (P): C 176.943 176.943 178.433 -1.490 RESID 49 (P): CA 66.751 66.751 66.233 0.518 RESID 49 (P): CB 29.736 29.736 31.552 -1.816 RESID 50 (Q): N 116.430 116.430 117.410 -0.980 RESID 50 (Q): C 178.919 178.919 177.789 1.130 RESID 50 (Q): CA 59.693 59.693 59.016 0.677 RESID 50 (Q): CB 28.084 28.084 27.974 0.110 RESID 50 (Q): H 8.343 8.343 8.379 -0.036 RESID 51 (D): N 120.777 120.777 120.650 0.127 RESID 51 (D): C 178.224 178.224 179.079 -0.855 RESID 51 (D): CA 57.243 57.243 57.345 -0.102 RESID 51 (D): CB 40.659 40.659 40.471 0.188 RESID 51 (D): H 7.911 7.911 7.688 0.223 RESID 52 (L): N 120.348 120.348 119.323 1.025 RESID 52 (L): C 178.982 178.982 178.905 0.077 RESID 52 (L): CA 57.719 57.719 57.980 -0.261 RESID 52 (L): CB 39.370 39.370 41.775 -2.405 RESID 52 (L): H 8.047 8.047 8.382 -0.335 RESID 53 (N): N 118.184 118.184 116.993 1.191 RESID 53 (N): C 178.149 178.149 177.510 0.639 RESID 53 (N): CA 56.040 56.040 55.925 0.115 RESID 53 (N): CB 36.716 36.716 37.357 -0.641 RESID 53 (N): H 8.598 8.598 8.400 0.198 RESID 54 (T): N 120.221 120.221 118.342 1.879 RESID 54 (T): C 177.093 177.093 176.640 0.453 RESID 54 (T): CA 66.747 66.747 66.751 -0.004 RESID 54 (T): CB 67.605 67.605 68.596 -0.991 RESID 54 (T): H 8.376 8.376 8.000 0.376 RESID 55 (M): N 120.351 120.351 119.761 0.590 RESID 55 (M): C 179.471 179.471 179.290 0.181 RESID 55 (M): CA 59.922 59.922 57.776 2.146 RESID 55 (M): CB 32.091 32.091 31.412 0.679 RESID 55 (M): H 7.899 7.899 8.053 -0.154 RESID 56 (L): N 121.056 121.056 119.967 1.089 RESID 56 (L): C 178.977 178.977 179.642 -0.665 RESID 56 (L): CA 57.792 57.792 57.456 0.336 RESID 56 (L): CB 40.223 40.223 41.388 -1.165 RESID 56 (L): H 8.531 8.531 8.037 0.494 RESID 57 (N): N 116.462 116.462 118.170 -1.708 RESID 57 (N): C 177.102 177.102 178.187 -1.085 RESID 57 (N): CA 54.773 54.773 56.080 -1.307 RESID 57 (N): CB 37.592 37.592 38.445 -0.853 RESID 57 (N): H 8.376 8.376 8.607 -0.231 RESID 58 (T): N 111.759 111.759 115.198 -3.439 RESID 58 (T): C 174.958 174.958 175.585 -0.627 RESID 58 (T): CA 63.640 63.640 65.366 -1.726 RESID 58 (T): CB 69.069 69.069 69.374 -0.305 RESID 58 (T): H 7.485 7.485 7.751 -0.266 RESID 59 (V): N 120.111 120.111 115.147 4.964 RESID 59 (V): C 175.994 175.994 176.730 -0.736 RESID 59 (V): CA 62.564 62.564 60.620 1.944 RESID 59 (V): CB 30.523 30.523 31.485 -0.962 RESID 59 (V): H 7.304 7.304 7.559 -0.255 RESID 60 (G): N 113.268 113.268 111.048 2.220 RESID 60 (G): C 174.472 174.472 175.256 -0.784 RESID 60 (G): CA 44.892 44.892 47.301 -2.409 RESID 60 (G): H 8.192 8.192 7.503 0.689 RESID 61 (G): N 108.982 108.982 108.561 0.421 RESID 61 (G): C 173.931 173.931 175.423 -1.492 RESID 61 (G): CA 44.891 44.891 45.991 -1.100 RESID 61 (G): H 8.208 8.208 8.389 -0.181 RESID 62 (H): N 119.366 119.366 121.922 -2.556 RESID 62 (H): CA 55.375 55.375 55.900 -0.525 RESID 62 (H): CB 28.338 28.338 27.924 0.414 RESID 62 (H): H 8.250 8.250 7.768 0.482 RESID 63 (Q): N 120.109 120.109 126.057 -5.948 RESID 63 (Q): C 178.616 178.616 177.163 1.453 RESID 63 (Q): CA 60.120 60.120 59.660 0.460 RESID 63 (Q): CB 27.520 27.520 28.915 -1.395 RESID 63 (Q): H 8.314 8.314 7.935 0.379 RESID 64 (A): N 122.074 122.074 121.655 0.419 RESID 64 (A): C 180.645 180.645 179.110 1.535 RESID 64 (A): CA 54.781 54.781 54.773 0.008 RESID 64 (A): CB 16.830 16.830 17.854 -1.024 RESID 64 (A): H 8.641 8.641 8.543 0.098 RESID 65 (A): N 122.037 122.037 121.724 0.313 RESID 65 (A): C 179.165 179.165 179.217 -0.052 RESID 65 (A): CA 54.300 54.300 54.989 -0.689 RESID 65 (A): CB 17.403 17.403 18.553 -1.150 RESID 65 (A): H 7.947 7.947 8.261 -0.314 RESID 66 (M): N 115.905 115.905 118.774 -2.869 RESID 66 (M): C 179.427 179.427 178.284 1.143 RESID 66 (M): CA 56.210 56.210 58.084 -1.875 RESID 66 (M): CB 29.680 29.680 31.939 -2.259 RESID 66 (M): H 8.328 8.328 8.503 -0.175 RESID 67 (Q): N 120.620 120.620 119.617 1.003 RESID 67 (Q): C 178.381 178.381 178.425 -0.044 RESID 67 (Q): CA 58.494 58.494 58.873 -0.379 RESID 67 (Q): CB 26.902 26.902 28.236 -1.334 RESID 67 (Q): H 8.177 8.177 8.195 -0.018 RESID 68 (M): N 119.708 119.708 118.579 1.129 RESID 68 (M): C 179.669 179.669 178.938 0.731 RESID 68 (M): CA 58.422 58.422 57.540 0.882 RESID 68 (M): CB 31.717 31.717 31.976 -0.259 RESID 68 (M): H 7.565 7.565 7.710 -0.145 RESID 69 (L): N 123.233 123.233 120.139 3.094 RESID 69 (L): C 178.454 178.454 178.913 -0.459 RESID 69 (L): CA 58.509 58.509 58.061 0.448 RESID 69 (L): CB 40.712 40.712 41.229 -0.517 RESID 69 (L): H 8.292 8.292 8.482 -0.190 RESID 70 (K): N 119.545 119.545 120.382 -0.837 RESID 70 (K): C 178.891 178.891 178.707 0.184 RESID 70 (K): CA 59.369 59.369 60.341 -0.972 RESID 70 (K): CB 30.800 30.800 32.322 -1.522 RESID 70 (K): H 8.309 8.309 8.384 -0.075 RESID 71 (E): N 119.052 119.052 118.037 1.015 RESID 71 (E): C 179.463 179.463 179.357 0.106 RESID 71 (E): CA 59.085 59.085 59.431 -0.346 RESID 71 (E): CB 28.395 28.395 29.542 -1.147 RESID 71 (E): H 8.167 8.167 7.969 0.198 RESID 72 (T): N 117.959 117.959 116.716 1.243 RESID 72 (T): C 175.916 175.916 176.347 -0.431 RESID 72 (T): CA 66.929 66.929 67.175 -0.246 RESID 72 (T): CB 68.245 68.245 68.708 -0.463 RESID 72 (T): H 7.798 7.798 7.706 0.092 RESID 73 (I): N 122.304 122.304 122.167 0.137 RESID 73 (I): C 176.862 176.862 177.508 -0.646 RESID 73 (I): CA 65.578 65.578 65.804 -0.226 RESID 73 (I): CB 37.005 37.005 37.747 -0.742 RESID 73 (I): H 8.264 8.264 8.636 -0.372 RESID 74 (N): N 116.969 116.969 118.032 -1.063 RESID 74 (N): C 178.642 178.642 177.734 0.908 RESID 74 (N): CA 55.608 55.608 56.854 -1.246 RESID 74 (N): CB 36.993 36.993 38.517 -1.524 RESID 74 (N): H 8.168 8.168 8.541 -0.373 RESID 75 (E): N 122.119 122.119 120.009 2.110 RESID 75 (E): C 179.549 179.549 178.906 0.643 RESID 75 (E): CA 58.922 58.922 59.177 -0.255 RESID 75 (E): CB 28.408 28.408 29.250 -0.842 RESID 75 (E): H 7.917 7.917 7.907 0.011 RESID 76 (E): N 120.864 120.864 118.943 1.921 RESID 76 (E): C 179.419 179.419 178.493 0.926 RESID 76 (E): CA 57.666 57.666 58.303 -0.637 RESID 76 (E): CB 26.090 26.090 28.341 -2.251 RESID 76 (E): H 8.093 8.093 8.175 -0.082 RESID 77 (A): N 124.313 124.313 121.318 2.995 RESID 77 (A): C 178.886 178.886 179.588 -0.702 RESID 77 (A): CA 54.409 54.409 54.873 -0.464 RESID 77 (A): CB 16.646 16.646 17.984 -1.338 RESID 77 (A): H 8.252 8.252 7.955 0.297 RESID 78 (A): N 119.677 119.677 120.516 -0.839 RESID 78 (A): C 181.363 181.363 180.011 1.352 RESID 78 (A): CA 54.216 54.216 55.011 -0.795 RESID 78 (A): CB 16.780 16.780 18.171 -1.391 RESID 78 (A): H 7.448 7.448 7.688 -0.240 RESID 79 (E): N 121.439 121.439 118.550 2.889 RESID 79 (E): C 178.435 178.435 178.480 -0.045 RESID 79 (E): CA 58.108 58.108 58.728 -0.620 RESID 79 (E): CB 28.086 28.086 29.390 -1.304 RESID 79 (E): H 7.703 7.703 7.638 0.065 RESID 80 (W): N 121.542 121.542 122.994 -1.452 RESID 80 (W): C 179.638 179.638 177.905 1.733 RESID 80 (W): CA 61.332 61.332 60.998 0.334 RESID 80 (W): CB 28.839 28.839 29.587 -0.748 RESID 80 (W): H 8.403 8.403 8.842 -0.439 RESID 81 (D): N 120.032 120.032 119.129 0.903 RESID 81 (D): C 178.560 178.560 177.975 0.585 RESID 81 (D): CA 57.136 57.136 57.220 -0.084 RESID 81 (D): CB 38.998 38.998 40.866 -1.868 RESID 81 (D): H 8.160 8.160 8.140 0.020 RESID 82 (R): N 121.010 121.010 118.965 2.045 RESID 82 (R): C 178.218 178.218 178.147 0.071 RESID 82 (R): CA 58.773 58.773 58.573 0.200 RESID 82 (R): CB 29.634 29.634 30.259 -0.625 RESID 82 (R): H 7.773 7.773 7.352 0.421 RESID 83 (L): N 117.073 117.073 117.545 -0.472 RESID 83 (L): C 176.303 176.303 177.440 -1.137 RESID 83 (L): CA 54.728 54.728 56.149 -1.421 RESID 83 (L): CB 41.595 41.595 42.750 -1.155 RESID 83 (L): H 7.524 7.524 7.778 -0.254 RESID 84 (H): N 117.332 117.332 115.834 1.498 RESID 84 (H): CA 52.667 52.667 52.693 -0.026 RESID 84 (H): CB 26.492 26.492 29.417 -2.925 RESID 84 (H): H 7.605 7.605 7.793 -0.188 RESID 85 (P): C 177.121 177.121 177.575 -0.454 RESID 85 (P): CA 62.693 62.693 62.734 -0.041 RESID 85 (P): CB 30.970 30.970 32.298 -1.328 RESID 86 (V): N 121.026 121.026 122.565 -1.539 RESID 86 (V): C 176.285 176.285 175.581 0.704 RESID 86 (V): CA 61.702 61.702 63.237 -1.535 RESID 86 (V): CB 31.980 31.980 32.090 -0.110 RESID 86 (V): H 8.128 8.128 8.411 -0.283 RESID 87 (H): N 125.331 125.331 124.658 0.673 RESID 87 (H): CA 55.413 55.413 55.489 -0.076 RESID 87 (H): CB 29.192 29.192 31.233 -2.041 RESID 87 (H): H 8.764 8.764 8.419 0.345 RESID 88 (A): N 127.669 127.669 129.328 -1.659 RESID 88 (A): C 177.486 177.486 177.670 -0.184 RESID 88 (A): CA 51.838 51.838 52.327 -0.489 RESID 88 (A): CB 18.382 18.382 19.058 -0.676 RESID 88 (A): H 8.390 8.390 8.395 -0.005 RESID 89 (G): N 109.329 109.329 107.733 1.596 RESID 89 (G): C 171.236 171.236 172.681 -1.445 RESID 89 (G): CA 43.948 43.948 44.390 -0.442 RESID 89 (G): H 7.941 7.941 7.139 0.802 RESID 90 (P): C 176.958 176.958 176.122 0.836 RESID 90 (P): CA 62.511 62.511 62.785 -0.274 RESID 90 (P): CB 31.228 31.228 32.451 -1.223 RESID 91 (I): N 122.182 122.182 116.715 5.467 RESID 91 (I): C 175.783 175.783 175.860 -0.077 RESID 91 (I): CA 59.715 59.715 60.013 -0.298 RESID 91 (I): CB 37.690 37.690 38.916 -1.226 RESID 91 (I): H 8.241 8.241 7.950 0.291 RESID 92 (A): N 130.752 130.752 129.682 1.070 RESID 92 (A): C 175.049 175.049 177.121 -2.072 RESID 92 (A): CA 50.053 50.053 50.900 -0.847 RESID 92 (A): CB 17.025 17.025 18.295 -1.270 RESID 92 (A): H 8.263 8.263 8.846 -0.583 RESID 93 (P): C 178.175 178.175 177.243 0.932 RESID 93 (P): CA 63.531 63.531 64.589 -1.058 RESID 93 (P): CB 30.598 30.598 31.831 -1.234 RESID 94 (G): N 112.274 112.274 104.432 7.842 RESID 94 (G): C 174.269 174.269 173.655 0.614 RESID 94 (G): CA 44.950 44.950 44.866 0.084 RESID 94 (G): H 8.613 8.613 8.174 0.439 RESID 95 (Q): N 120.049 120.049 118.671 1.378 RESID 95 (Q): C 175.195 175.195 174.760 0.435 RESID 95 (Q): CA 54.181 54.181 54.776 -0.595 RESID 95 (Q): CB 28.964 28.964 31.224 -2.260 RESID 95 (Q): H 7.788 7.788 7.764 0.024 RESID 96 (M): N 121.542 121.542 120.207 1.335 RESID 96 (M): C 176.075 176.075 174.893 1.182 RESID 96 (M): CA 54.302 54.302 54.722 -0.421 RESID 96 (M): CB 33.487 33.487 34.800 -1.313 RESID 96 (M): H 8.414 8.414 8.480 -0.066 RESID 97 (R): N 123.895 123.895 126.210 -2.315 RESID 97 (R): C 174.886 174.886 175.843 -0.957 RESID 97 (R): CA 54.851 54.851 56.617 -1.766 RESID 97 (R): CB 29.102 29.102 31.232 -2.130 RESID 97 (R): H 8.668 8.668 8.541 0.127 RESID 98 (E): N 123.454 123.454 125.728 -2.274 RESID 98 (E): C 174.698 174.698 175.147 -0.449 RESID 98 (E): CA 53.934 53.934 54.980 -1.046 RESID 98 (E): CB 28.870 28.870 29.566 -0.696 RESID 98 (E): H 8.640 8.640 8.782 -0.142 RESID 99 (P): C 177.310 177.310 176.952 0.358 RESID 99 (P): CA 62.255 62.255 62.077 0.179 RESID 100 (R): N 122.249 122.249 121.062 1.187 RESID 100 (R): C 178.541 178.541 178.590 -0.049 RESID 100 (R): CA 52.791 52.791 53.826 -1.035 RESID 100 (R): CB 29.651 29.651 31.136 -1.485 RESID 100 (R): H 9.705 9.705 8.525 1.180 RESID 101 (G): N 117.171 117.171 109.091 8.080 RESID 101 (G): C 176.082 176.082 175.894 0.188 RESID 101 (G): CA 47.978 47.978 47.533 0.445 RESID 101 (G): H 11.576 11.576 9.233 2.343 RESID 102 (S): N 115.107 115.107 115.635 -0.528 RESID 102 (S): C 176.928 176.928 176.068 0.860 RESID 102 (S): CA 60.505 60.505 61.145 -0.640 RESID 102 (S): CB 61.273 61.273 62.123 -0.850 RESID 102 (S): H 9.200 9.200 8.440 0.760 RESID 103 (D): N 123.327 123.327 123.942 -0.615 RESID 103 (D): C 179.792 179.792 178.172 1.620 RESID 103 (D): CA 56.436 56.436 57.090 -0.653 RESID 103 (D): CB 40.660 40.660 40.351 0.309 RESID 103 (D): H 7.313 7.313 7.401 -0.088 RESID 104 (I): N 126.089 126.089 119.174 6.915 RESID 104 (I): C 172.708 172.708 176.442 -3.734 RESID 104 (I): CA 65.268 65.268 64.271 0.997 RESID 104 (I): CB 35.733 35.733 37.386 -1.653 RESID 104 (I): H 7.376 7.376 7.486 -0.110 RESID 105 (A): N 112.574 112.574 118.262 -5.688 RESID 105 (A): C 177.245 177.245 177.570 -0.325 RESID 105 (A): CA 50.158 50.158 51.636 -1.478 RESID 105 (A): CB 17.583 17.583 19.131 -1.548 RESID 105 (A): H 6.905 6.905 7.558 -0.653 RESID 106 (G): N 102.545 102.545 106.724 -4.179 RESID 106 (G): C 173.806 173.806 175.347 -1.541 RESID 106 (G): CA 44.935 44.935 45.862 -0.927 RESID 106 (G): H 6.901 6.901 7.291 -0.390 RESID 107 (T): N 113.545 113.545 115.207 -1.662 RESID 107 (T): C 176.994 176.994 175.403 1.591 RESID 107 (T): CA 63.491 63.491 64.568 -1.077 RESID 107 (T): CB 68.163 68.163 69.075 -0.912 RESID 107 (T): H 8.167 8.167 7.914 0.253 RESID 108 (T): N 106.587 106.587 114.923 -8.336 RESID 108 (T): C 173.286 173.286 173.118 0.168 RESID 108 (T): CA 60.644 60.644 61.855 -1.211 RESID 108 (T): CB 68.841 68.841 69.566 -0.725 RESID 108 (T): H 7.078 7.078 7.614 -0.536 RESID 109 (S): N 112.545 112.545 116.095 -3.550 RESID 109 (S): C 174.072 174.072 173.520 0.552 RESID 109 (S): CA 53.759 53.759 56.743 -2.984 RESID 109 (S): CB 65.925 65.925 65.600 0.325 RESID 109 (S): H 7.063 7.063 7.746 -0.683 RESID 110 (T): N 113.000 113.000 112.730 0.270 RESID 110 (T): C 175.876 175.876 175.777 0.099 RESID 110 (T): CA 59.109 59.109 60.409 -1.300 RESID 110 (T): CB 70.769 70.769 70.646 0.123 RESID 110 (T): H 8.787 8.787 8.242 0.545 RESID 111 (L): N 122.955 122.955 122.550 0.405 RESID 111 (L): C 178.190 178.190 178.821 -0.631 RESID 111 (L): CA 57.509 57.509 58.472 -0.963 RESID 111 (L): CB 39.984 39.984 40.741 -0.757 RESID 111 (L): H 8.744 8.744 8.582 0.162 RESID 112 (Q): N 116.038 116.038 117.658 -1.620 RESID 112 (Q): C 179.694 179.694 178.343 1.351 RESID 112 (Q): CA 59.104 59.104 59.688 -0.584 RESID 112 (Q): CB 26.831 26.831 27.823 -0.992 RESID 112 (Q): H 8.087 8.087 8.674 -0.587 RESID 113 (E): N 121.141 121.141 119.502 1.639 RESID 113 (E): C 177.739 177.739 178.962 -1.223 RESID 113 (E): CA 58.363 58.363 59.104 -0.741 RESID 113 (E): CB 28.268 28.268 29.274 -1.006 RESID 113 (E): H 7.597 7.597 7.587 0.010 RESID 114 (Q): N 118.191 118.191 119.444 -1.253 RESID 114 (Q): C 178.242 178.242 178.770 -0.528 RESID 114 (Q): CA 59.584 59.584 59.313 0.271 RESID 114 (Q): CB 26.944 26.944 28.885 -1.941 RESID 114 (Q): H 7.939 7.939 8.153 -0.214 RESID 115 (I): N 118.450 118.450 120.015 -1.565 RESID 115 (I): C 179.560 179.560 178.144 1.416 RESID 115 (I): CA 65.128 65.128 64.947 0.181 RESID 115 (I): CB 37.374 37.374 37.715 -0.341 RESID 115 (I): H 8.568 8.568 8.604 -0.036 RESID 116 (G): N 111.333 111.333 107.985 3.348 RESID 116 (G): C 176.068 176.068 176.623 -0.555 RESID 116 (G): CA 46.753 46.753 46.893 -0.140 RESID 116 (G): H 8.096 8.096 8.182 -0.086 RESID 117 (W): N 121.898 121.898 123.375 -1.477 RESID 117 (W): C 178.922 178.922 178.625 0.297 RESID 117 (W): CA 61.621 61.621 58.827 2.794 RESID 117 (W): CB 26.857 26.857 29.267 -2.410 RESID 117 (W): H 8.209 8.209 7.942 0.267 RESID 118 (M): N 116.542 116.542 117.690 -1.148 RESID 118 (M): C 177.388 177.388 177.193 0.195 RESID 118 (M): CA 59.236 59.236 58.790 0.446 RESID 118 (M): CB 33.926 33.926 32.946 0.980 RESID 118 (M): H 8.444 8.444 8.306 0.138 RESID 119 (T): N 105.059 105.059 108.453 -3.394 RESID 119 (T): C 173.698 173.698 174.629 -0.931 RESID 119 (T): CA 60.733 60.733 61.535 -0.802 RESID 119 (T): CB 69.513 69.513 69.003 0.510 RESID 119 (T): H 7.846 7.846 7.796 0.050 RESID 120 (H): N 123.771 123.771 122.907 0.864 RESID 120 (H): CA 56.833 56.833 56.564 0.269 RESID 120 (H): CB 28.064 28.064 31.024 -2.960 RESID 120 (H): H 7.164 7.164 7.788 -0.624 RESID 121 (N): N 119.903 119.903 120.008 -0.105 RESID 121 (N): C 172.676 172.676 173.464 -0.788 RESID 121 (N): CA 48.856 48.856 50.574 -1.718 RESID 121 (N): CB 39.097 39.097 38.233 0.864 RESID 121 (N): H 7.343 7.343 7.592 -0.249 RESID 123 (P): C 177.534 177.534 176.359 1.175 RESID 123 (P): CA 63.741 63.741 62.925 0.816 RESID 123 (P): CB 31.775 31.775 32.133 -0.358 RESID 124 (I): N 122.849 122.849 122.244 0.605 RESID 124 (I): C 176.283 176.283 174.723 1.560 RESID 124 (I): CA 58.730 58.730 58.175 0.555 RESID 124 (I): CB 37.233 37.233 38.357 -1.124 RESID 124 (I): H 8.169 8.169 8.568 -0.399 RESID 125 (P): C 176.868 176.868 176.994 -0.126 RESID 125 (P): CA 62.385 62.385 62.032 0.353 RESID 125 (P): CB 27.782 27.782 30.001 -2.219 RESID 126 (V): N 116.294 116.294 118.829 -2.535 RESID 126 (V): C 176.590 176.590 177.227 -0.637 RESID 126 (V): CA 65.363 65.363 65.776 -0.413 RESID 126 (V): CB 29.835 29.835 30.736 -0.901 RESID 126 (V): H 8.970 8.970 8.027 0.943 RESID 127 (G): N 106.447 106.447 108.166 -1.719 RESID 127 (G): C 174.703 174.703 175.612 -0.909 RESID 127 (G): CA 46.749 46.749 47.220 -0.471 RESID 127 (G): H 7.652 7.652 8.341 -0.689 RESID 128 (E): N 121.623 121.623 122.039 -0.416 RESID 128 (E): C 179.564 179.564 178.768 0.796 RESID 128 (E): CA 57.803 57.803 58.953 -1.150 RESID 128 (E): CB 28.431 28.431 29.471 -1.040 RESID 128 (E): H 7.487 7.487 7.570 -0.083 RESID 129 (I): N 121.512 121.512 120.077 1.435 RESID 129 (I): C 176.160 176.160 177.322 -1.162 RESID 129 (I): CA 64.812 64.812 64.941 -0.129 RESID 129 (I): CB 37.048 37.048 37.573 -0.525 RESID 129 (I): H 7.989 7.989 7.932 0.057 RESID 130 (Y): N 117.173 117.173 119.467 -2.294 RESID 130 (Y): C 178.253 178.253 177.088 1.165 RESID 130 (Y): CA 55.781 55.781 59.814 -4.033 RESID 130 (Y): CB 35.821 35.821 37.787 -1.966 RESID 130 (Y): H 7.165 7.165 7.629 -0.464 RESID 131 (K): N 116.783 116.783 119.541 -2.758 RESID 131 (K): C 177.704 177.704 178.607 -0.903 RESID 131 (K): CA 59.987 59.987 59.869 0.118 RESID 131 (K): CB 31.065 31.065 32.270 -1.204 RESID 131 (K): H 7.893 7.893 7.788 0.105 RESID 132 (R): N 118.109 118.109 119.973 -1.864 RESID 132 (R): C 179.163 179.163 178.730 0.433 RESID 132 (R): CA 59.443 59.443 58.905 0.538 RESID 132 (R): CB 28.311 28.311 29.408 -1.097 RESID 132 (R): H 7.444 7.444 7.800 -0.356 RESID 133 (W): N 122.208 122.208 118.642 3.566 RESID 133 (W): C 178.412 178.412 178.889 -0.477 RESID 133 (W): CA 57.982 57.982 58.938 -0.956 RESID 133 (W): CB 28.473 28.473 28.487 -0.014 RESID 133 (W): H 7.848 7.848 7.507 0.341 RESID 134 (I): N 119.377 119.377 120.012 -0.635 RESID 134 (I): C 178.229 178.229 178.264 -0.035 RESID 134 (I): CA 64.967 64.967 65.782 -0.815 RESID 134 (I): CB 36.899 36.899 37.454 -0.555 RESID 134 (I): H 8.366 8.366 7.909 0.457 RESID 135 (I): N 121.583 121.583 120.009 1.574 RESID 135 (I): C 178.458 178.458 178.084 0.374 RESID 135 (I): CA 65.759 65.759 65.367 0.393 RESID 135 (I): CB 36.560 36.560 37.689 -1.129 RESID 135 (I): H 8.721 8.721 8.120 0.601 RESID 136 (L): N 122.910 122.910 120.913 1.997 RESID 136 (L): C 180.667 180.667 178.841 1.826 RESID 136 (L): CA 58.390 58.390 58.042 0.348 RESID 136 (L): CB 40.278 40.278 41.377 -1.099 RESID 136 (L): H 8.195 8.195 8.218 -0.023 RESID 137 (G): N 108.295 108.295 106.997 1.298 RESID 137 (G): C 175.559 175.559 176.309 -0.750 RESID 137 (G): CA 47.061 47.061 47.159 -0.098 RESID 137 (G): H 8.105 8.105 8.056 0.049 RESID 138 (L): N 123.082 123.082 122.922 0.160 RESID 138 (L): C 178.850 178.850 178.768 0.082 RESID 138 (L): CA 57.568 57.568 57.771 -0.203 RESID 138 (L): CB 40.986 40.986 40.937 0.049 RESID 138 (L): H 9.333 9.333 8.349 0.984 RESID 139 (N): N 117.938 117.938 118.231 -0.293 RESID 139 (N): C 177.742 177.742 177.650 0.092 RESID 139 (N): CA 56.583 56.583 56.410 0.173 RESID 139 (N): CB 38.574 38.574 38.153 0.421 RESID 139 (N): H 8.607 8.607 8.357 0.250 RESID 140 (K): N 119.634 119.634 120.690 -1.056 RESID 140 (K): C 178.941 178.941 179.148 -0.207 RESID 140 (K): CA 59.532 59.532 58.522 1.010 RESID 140 (K): CB 31.590 31.590 32.084 -0.494 RESID 140 (K): H 7.489 7.489 7.552 -0.063 RESID 141 (I): N 120.495 120.495 119.653 0.842 RESID 141 (I): C 178.242 178.242 177.696 0.546 RESID 141 (I): CA 64.715 64.715 65.454 -0.739 RESID 141 (I): CB 37.361 37.361 38.084 -0.723 RESID 141 (I): H 7.820 7.820 7.817 0.003 RESID 142 (V): N 118.963 118.963 117.692 1.271 RESID 142 (V): C 178.837 178.837 176.614 2.223 RESID 142 (V): CA 65.102 65.102 65.701 -0.599 RESID 142 (V): CB 30.802 30.802 31.720 -0.918 RESID 142 (V): H 8.420 8.420 8.144 0.276 RESID 143 (R): N 118.110 118.110 118.623 -0.513 RESID 143 (R): C 177.905 177.905 177.995 -0.090 RESID 143 (R): CA 58.020 58.020 58.548 -0.528 RESID 143 (R): CB 29.103 29.103 30.337 -1.234 RESID 143 (R): H 7.513 7.513 8.050 -0.537 RESID 144 (M): N 118.063 118.063 117.398 0.665 RESID 144 (M): CA 57.002 57.002 56.430 0.572 RESID 144 (M): CB 31.937 31.937 33.303 -1.366 RESID 144 (M): H 7.708 7.708 7.613 0.095 RESID 150 (I): C 175.950 175.950 177.180 -1.230 RESID 150 (I): CA 54.937 54.937 61.535 -6.598 RESID 151 (L): N 121.739 121.739 123.693 -1.954 RESID 151 (L): C 179.081 179.081 177.555 1.526 RESID 151 (L): CA 57.887 57.887 57.584 0.303 RESID 151 (L): CB 40.276 40.276 42.437 -2.161 RESID 151 (L): H 8.088 8.088 8.310 -0.222 RESID 152 (D): N 116.919 116.919 116.864 0.055 RESID 152 (D): CA 54.733 54.733 53.462 1.271 RESID 152 (D): CB 37.577 37.577 40.960 -3.383 RESID 152 (D): H 8.280 8.280 8.531 -0.251 RESID 154 (R): C 175.767 175.767 174.877 0.890 RESID 154 (R): CA 53.765 53.765 54.030 -0.265 RESID 154 (R): CB 31.828 31.828 33.452 -1.624 RESID 155 (Q): N 127.597 127.597 126.046 1.551 RESID 155 (Q): C 177.138 177.138 175.298 1.840 RESID 155 (Q): CA 55.402 55.402 55.994 -0.592 RESID 155 (Q): CB 26.369 26.369 29.552 -3.183 RESID 155 (Q): H 7.702 7.702 7.693 0.009 RESID 156 (G): N 116.971 116.971 112.688 4.283 RESID 156 (G): C 173.487 173.487 175.000 -1.513 RESID 156 (G): CA 44.620 44.620 43.057 1.563 RESID 156 (G): H 9.766 9.766 8.488 1.278 RESID 157 (P): C 177.024 177.024 176.992 0.032 RESID 157 (P): CA 65.236 65.236 64.683 0.552 RESID 158 (K): N 115.398 115.398 114.186 1.212 RESID 158 (K): C 175.647 175.647 175.811 -0.164 RESID 158 (K): CA 53.552 53.552 54.989 -1.437 RESID 158 (K): CB 31.288 31.288 32.857 -1.569 RESID 158 (K): H 8.449 8.449 7.934 0.515 RESID 159 (E): N 126.015 126.015 123.214 2.801 RESID 159 (E): C 174.613 174.613 174.886 -0.273 RESID 159 (E): CA 53.094 53.094 53.984 -0.890 RESID 159 (E): CB 30.960 30.960 29.567 1.393 RESID 159 (E): H 6.965 6.965 7.575 -0.610 RESID 160 (P): C 177.549 177.549 177.251 0.298 RESID 160 (P): CA 62.981 62.981 63.193 -0.212 RESID 160 (P): CB 31.569 31.569 32.198 -0.629 RESID 161 (F): N 128.330 128.330 124.783 3.547 RESID 161 (F): C 176.802 176.802 176.949 -0.147 RESID 161 (F): CA 62.509 62.509 62.363 0.146 RESID 161 (F): CB 38.425 38.425 39.747 -1.322 RESID 161 (F): H 9.365 9.365 9.172 0.193 RESID 162 (R): N 115.935 115.935 117.415 -1.480 RESID 162 (R): C 177.306 177.306 177.301 0.005 RESID 162 (R): CA 59.309 59.309 59.119 0.190 RESID 162 (R): CB 28.973 28.973 29.034 -0.061 RESID 162 (R): H 8.955 8.955 8.305 0.650 RESID 163 (D): N 119.341 119.341 120.604 -1.263 RESID 163 (D): C 178.200 178.200 177.575 0.625 RESID 163 (D): CA 56.673 56.673 56.614 0.059 RESID 163 (D): CB 39.404 39.404 40.879 -1.475 RESID 163 (D): H 6.915 6.915 7.752 -0.837 RESID 164 (Y): N 124.517 124.517 121.502 3.015 RESID 164 (Y): C 176.010 176.010 177.083 -1.073 RESID 164 (Y): CA 59.022 59.022 61.360 -2.338 RESID 164 (Y): CB 37.334 37.334 38.088 -0.754 RESID 164 (Y): H 7.449 7.449 7.574 -0.125 RESID 165 (V): N 120.308 120.308 119.106 1.202 RESID 165 (V): C 177.809 177.809 178.031 -0.222 RESID 165 (V): CA 66.119 66.119 66.873 -0.754 RESID 165 (V): CB 30.516 30.516 30.788 -0.272 RESID 165 (V): H 8.233 8.233 7.976 0.257 RESID 166 (D): N 118.556 118.556 119.583 -1.027 RESID 166 (D): C 178.967 178.967 179.098 -0.131 RESID 166 (D): CA 57.397 57.397 57.522 -0.125 RESID 166 (D): CB 40.402 40.402 40.201 0.201 RESID 166 (D): H 7.477 7.477 7.811 -0.334 RESID 167 (R): N 119.305 119.305 119.903 -0.598 RESID 167 (R): C 179.130 179.130 178.700 0.430 RESID 167 (R): CA 59.632 59.632 59.301 0.331 RESID 167 (R): CB 29.301 29.301 30.268 -0.967 RESID 167 (R): H 7.763 7.763 7.920 -0.157 RESID 168 (F): N 124.615 124.615 121.898 2.717 RESID 168 (F): CA 61.879 61.879 61.196 0.683 RESID 168 (F): H 8.964 8.964 8.603 0.361 RESID 193 (N): C 175.073 175.073 173.852 1.221 RESID 193 (N): CA 52.412 52.412 52.196 0.216 RESID 193 (N): CB 37.527 37.527 39.566 -2.039 RESID 194 (A): N 124.930 124.930 122.217 2.713 RESID 194 (A): C 175.707 175.707 175.999 -0.292 RESID 194 (A): CA 51.299 51.299 52.065 -0.766 RESID 194 (A): CB 17.885 17.885 19.666 -1.781 RESID 194 (A): H 7.170 7.170 7.392 -0.222 RESID 195 (N): N 119.594 119.594 117.777 1.817 RESID 195 (N): C 172.979 172.979 175.329 -2.350 RESID 195 (N): CA 50.967 50.967 52.105 -1.138 RESID 195 (N): CB 34.808 34.808 37.859 -3.051 RESID 195 (N): H 8.983 8.983 8.242 0.741 RESID 196 (P): C 178.957 178.957 177.966 0.991 RESID 196 (P): CA 66.313 66.313 66.039 0.274 RESID 196 (P): CB 31.188 31.188 31.819 -0.631 RESID 197 (D): N 115.874 115.874 116.960 -1.086 RESID 197 (D): C 179.114 179.114 178.268 0.846 RESID 197 (D): CA 56.882 56.882 56.578 0.304 RESID 197 (D): CB 40.320 40.320 40.600 -0.280 RESID 197 (D): H 7.625 7.625 9.299 -1.674 RESID 198 (C): N 116.924 116.924 119.256 -2.332 RESID 198 (C): C 176.465 176.465 176.103 0.362 RESID 198 (C): CA 63.169 63.169 61.789 1.380 RESID 198 (C): CB 27.167 27.167 28.205 -1.038 RESID 198 (C): H 8.464 8.464 7.824 0.640 RESID 199 (K): N 122.133 122.133 120.682 1.451 RESID 199 (K): C 178.115 178.115 178.297 -0.182 RESID 199 (K): CA 60.964 60.964 60.158 0.806 RESID 199 (K): CB 31.361 31.361 32.238 -0.877 RESID 199 (K): H 9.412 9.412 8.466 0.946 RESID 200 (T): N 113.262 113.262 115.085 -1.823 RESID 200 (T): C 176.415 176.415 176.413 0.002 RESID 200 (T): CA 66.219 66.219 66.440 -0.221 RESID 200 (T): CB 68.297 68.297 68.473 -0.176 RESID 200 (T): H 7.494 7.494 7.603 -0.109 RESID 201 (I): N 122.732 122.732 120.359 2.373 RESID 201 (I): C 178.415 178.415 177.951 0.464 RESID 201 (I): CA 63.967 63.967 64.290 -0.323 RESID 201 (I): CB 37.242 37.242 37.785 -0.543 RESID 201 (I): H 6.728 6.728 7.105 -0.377 RESID 202 (L): N 119.251 119.251 120.387 -1.136 RESID 202 (L): C 180.658 180.658 178.943 1.715 RESID 202 (L): CA 57.064 57.064 57.699 -0.635 RESID 202 (L): CB 40.987 40.987 41.422 -0.435 RESID 202 (L): H 8.385 8.385 8.459 -0.074 RESID 203 (K): N 119.240 119.240 118.549 0.691 RESID 203 (K): C 178.347 178.347 177.093 1.254 RESID 203 (K): CA 58.297 58.297 57.940 0.357 RESID 203 (K): CB 30.704 30.704 32.540 -1.836 RESID 203 (K): H 8.395 8.395 8.457 -0.062 RESID 204 (A): N 120.584 120.584 121.069 -0.485 RESID 204 (A): C 178.811 178.811 177.589 1.222 RESID 204 (A): CA 52.939 52.939 51.771 1.168 RESID 204 (A): CB 17.462 17.462 19.313 -1.851 RESID 204 (A): H 7.115 7.115 7.418 -0.303 RESID 205 (L): N 118.684 118.684 120.267 -1.583 RESID 205 (L): C 178.468 178.468 177.483 0.985 RESID 205 (L): CA 55.890 55.890 54.115 1.775 RESID 205 (L): CB 41.404 41.404 42.804 -1.400 RESID 205 (L): H 7.352 7.352 7.185 0.167 RESID 206 (G): N 104.984 104.984 107.537 -2.553 RESID 206 (G): C 171.732 171.732 175.016 -3.284 RESID 206 (G): CA 43.912 43.912 44.325 -0.413 RESID 206 (G): H 7.381 7.381 8.387 -1.006 RESID 207 (P): C 178.227 178.227 177.605 0.622 RESID 207 (P): CA 63.017 63.017 63.919 -0.902 RESID 207 (P): CB 30.945 30.945 32.105 -1.160 RESID 208 (G): N 110.320 110.320 106.811 3.509 RESID 208 (G): C 174.622 174.622 173.970 0.652 RESID 208 (G): CA 44.911 44.911 44.152 0.759 RESID 208 (G): H 8.686 8.686 8.081 0.605 RESID 209 (A): N 123.707 123.707 124.272 -0.565 RESID 209 (A): C 177.737 177.737 177.327 0.410 RESID 209 (A): CA 52.003 52.003 52.152 -0.149 RESID 209 (A): CB 18.744 18.744 19.350 -0.606 RESID 209 (A): H 7.150 7.150 7.735 -0.585 RESID 210 (T): N 113.619 113.619 114.395 -0.776 RESID 210 (T): C 175.876 175.876 175.934 -0.058 RESID 210 (T): CA 60.024 60.024 61.361 -1.337 RESID 210 (T): CB 70.901 70.901 70.086 0.815 RESID 210 (T): H 8.527 8.527 8.041 0.486 RESID 211 (L): N 122.955 122.955 123.796 -0.841 RESID 211 (L): C 179.156 179.156 179.040 0.116 RESID 211 (L): CA 57.708 57.708 59.129 -1.421 RESID 211 (L): CB 40.105 40.105 41.537 -1.432 RESID 211 (L): H 8.744 8.744 8.659 0.085 RESID 212 (E): N 117.895 117.895 118.976 -1.081 RESID 212 (E): C 179.562 179.562 178.771 0.791 RESID 212 (E): CA 59.890 59.890 59.819 0.071 RESID 212 (E): CB 28.175 28.175 29.246 -1.071 RESID 212 (E): H 8.475 8.475 8.826 -0.351 RESID 213 (E): N 120.952 120.952 119.716 1.236 RESID 213 (E): C 180.145 180.145 179.208 0.937 RESID 213 (E): CA 58.972 58.972 59.104 -0.132 RESID 213 (E): CB 28.702 28.702 29.523 -0.821 RESID 213 (E): H 7.697 7.697 7.592 0.105 RESID 214 (M): N 120.336 120.336 118.840 1.496 RESID 214 (M): C 177.479 177.479 178.572 -1.093 RESID 214 (M): CA 59.799 59.799 59.925 -0.126 RESID 214 (M): CB 32.189 32.189 32.701 -0.512 RESID 214 (M): H 8.425 8.425 8.345 0.080 RESID 215 (M): N 117.288 117.288 118.083 -0.795 RESID 215 (M): C 179.727 179.727 178.671 1.056 RESID 215 (M): CA 58.940 58.940 59.831 -0.891 RESID 215 (M): CB 31.779 31.779 32.499 -0.720 RESID 215 (M): H 8.724 8.724 8.445 0.279 RESID 216 (T): N 117.071 117.071 115.851 1.220 RESID 216 (T): C 176.723 176.723 177.207 -0.484 RESID 216 (T): CA 66.075 66.075 66.396 -0.321 RESID 216 (T): CB 68.086 68.086 68.807 -0.721 RESID 216 (T): H 8.249 8.249 7.930 0.319 RESID 217 (A): N 123.326 123.326 124.546 -1.220 RESID 217 (A): C 179.598 179.598 178.455 1.143 RESID 217 (A): CA 54.428 54.428 54.349 0.079 RESID 217 (A): CB 18.026 18.026 18.575 -0.549 RESID 217 (A): H 7.888 7.888 8.086 -0.198 RESID 218 (C): N 111.345 111.345 116.239 -4.894 RESID 218 (C): C 175.569 175.569 173.944 1.625 RESID 218 (C): CA 59.945 59.945 58.307 1.638 RESID 218 (C): CB 27.627 27.627 28.312 -0.685 RESID 218 (C): H 7.323 7.323 7.680 -0.357 RESID 219 (Q): N 122.489 122.489 121.615 0.874 RESID 219 (Q): C 176.515 176.515 176.332 0.183 RESID 219 (Q): CA 57.867 57.867 57.289 0.578 RESID 219 (Q): CB 27.685 27.685 28.927 -1.242 RESID 219 (Q): H 7.449 7.449 7.406 0.043 RESID 220 (G): N 109.961 109.961 114.216 -4.255 RESID 220 (G): C 174.537 174.537 174.075 0.462 RESID 220 (G): CA 44.908 44.908 45.456 -0.548 RESID 220 (G): H 8.537 8.537 8.724 -0.187 N HA C CA CB H RESID 3 (V): -0.337 ----- -0.200 -1.725 -2.337 -0.087 RESID 4 (Q): 0.438 ----- 1.212 0.438 -0.025 -0.177 RESID 5 (N): 2.948 ----- 0.179 -1.837 -0.909 -0.123 RESID 6 (L): -2.539 ----- 0.139 -0.252 -0.578 -0.571 RESID 7 (Q): -0.205 ----- -0.098 0.291 -1.268 -0.641 RESID 8 (G): 1.147 ----- 0.227 -0.165 ----- 0.379 RESID 9 (Q): 1.182 ----- -0.410 -1.260 -0.516 -0.173 RESID 10 (M): -1.529 ----- -0.642 -0.646 -0.625 -0.248 RESID 11 (V): 1.742 ----- -0.192 -0.013 -0.653 0.081 RESID 12 (H): 0.472 ----- ----- 1.025 0.844 0.024 RESID 13 (Q): -1.450 ----- -0.504 -0.435 0.716 0.049 RESID 14 (A): -0.953 ----- 0.309 -0.392 -1.610 0.016 RESID 15 (I): -0.849 ----- -1.963 -0.089 -0.640 -0.269 RESID 16 (S): 0.856 ----- -0.313 -0.658 -1.105 -0.043 RESID 17 (P): ----- ----- 0.758 -0.056 -0.643 ----- RESID 18 (R): -0.017 ----- 0.860 -0.142 -0.983 0.263 RESID 19 (T): 1.353 ----- -0.719 -0.715 -0.849 0.326 RESID 20 (L): -1.153 ----- 0.213 -0.480 -1.576 -0.478 RESID 21 (N): -1.305 ----- -0.150 -1.034 -0.540 0.149 RESID 22 (A): -1.278 ----- ----- -0.620 -0.705 -0.348 RESID 23 (W): ----- ----- -2.080 -1.865 ----- ----- RESID 24 (V): -1.469 ----- 0.707 1.493 -0.572 0.060 RESID 25 (K): -2.929 ----- -0.064 -1.129 -1.514 0.135 RESID 26 (V): ----- ----- -0.549 -1.037 ----- ----- RESID 27 (V): 1.573 ----- 1.683 -0.682 ----- -0.076 RESID 28 (E): 1.079 ----- -0.709 -0.462 -0.524 0.626 RESID 29 (E): -1.853 ----- -0.174 0.013 -0.478 0.005 RESID 30 (K): -3.512 ----- 1.044 0.945 1.535 0.054 RESID 31 (A): -0.065 ----- -2.793 -1.774 -1.886 0.428 RESID 32 (F): -1.999 ----- 0.096 1.335 -1.371 -1.173 RESID 33 (S): -4.136 ----- -0.894 -1.377 -0.342 -0.500 RESID 34 (P): ----- ----- 0.024 0.317 -1.059 ----- RESID 35 (E): -1.428 ----- -1.024 -0.623 0.089 -0.252 RESID 36 (V): -2.047 ----- -1.106 -1.688 -0.588 0.230 RESID 37 (I): -0.934 ----- 0.414 0.029 -1.392 -0.085 RESID 38 (P): ----- ----- 1.165 -0.991 -1.940 ----- RESID 39 (M): -0.228 ----- -1.009 0.536 -0.417 -0.511 RESID 40 (F): -0.141 ----- 1.493 -0.442 -1.299 -0.206 RESID 41 (S): -1.157 ----- -0.745 0.542 ----- 0.216 RESID 42 (A): -2.999 ----- 0.094 -0.338 -1.199 0.147 RESID 43 (L): ----- ----- -1.657 -1.214 ----- ----- RESID 44 (S): -1.998 ----- 0.235 -0.217 -0.061 -0.460 RESID 45 (E): 1.713 ----- 0.540 -0.151 -0.998 -0.195 RESID 46 (G): 5.358 ----- 0.525 -0.009 ----- 0.640 RESID 47 (A): -4.251 ----- 1.243 0.682 -0.082 -0.024 RESID 48 (T): -6.103 ----- 0.000 -0.078 0.130 0.636 RESID 49 (P): ----- ----- -1.490 0.518 -1.816 ----- RESID 50 (Q): -0.980 ----- 1.130 0.677 0.110 -0.036 RESID 51 (D): 0.127 ----- -0.855 -0.102 0.188 0.223 RESID 52 (L): 1.025 ----- 0.077 -0.261 -2.405 -0.335 RESID 53 (N): 1.191 ----- 0.639 0.115 -0.641 0.198 RESID 54 (T): 1.879 ----- 0.453 -0.004 -0.991 0.376 RESID 55 (M): 0.590 ----- 0.181 2.146 0.679 -0.154 RESID 56 (L): 1.089 ----- -0.665 0.336 -1.165 0.494 RESID 57 (N): -1.708 ----- -1.085 -1.307 -0.853 -0.231 RESID 58 (T): -3.439 ----- -0.627 -1.726 -0.305 -0.266 RESID 59 (V): 4.964 ----- -0.736 1.944 -0.962 -0.255 RESID 60 (G): 2.220 ----- -0.784 -2.409 ----- 0.689 RESID 61 (G): 0.421 ----- -1.492 -1.100 ----- -0.181 RESID 62 (H): -2.556 ----- ----- -0.525 0.414 0.482 RESID 63 (Q): -5.948 ----- 1.453 0.460 -1.395 0.379 RESID 64 (A): 0.419 ----- 1.535 0.008 -1.024 0.098 RESID 65 (A): 0.313 ----- -0.052 -0.689 -1.150 -0.314 RESID 66 (M): -2.869 ----- 1.143 -1.875 -2.259 -0.175 RESID 67 (Q): 1.003 ----- -0.044 -0.379 -1.334 -0.018 RESID 68 (M): 1.129 ----- 0.731 0.882 -0.259 -0.145 RESID 69 (L): 3.094 ----- -0.459 0.448 -0.517 -0.190 RESID 70 (K): -0.837 ----- 0.184 -0.972 -1.522 -0.075 RESID 71 (E): 1.015 ----- 0.106 -0.346 -1.147 0.198 RESID 72 (T): 1.243 ----- -0.431 -0.246 -0.463 0.092 RESID 73 (I): 0.137 ----- -0.646 -0.226 -0.742 -0.372 RESID 74 (N): -1.063 ----- 0.908 -1.246 -1.524 -0.373 RESID 75 (E): 2.110 ----- 0.643 -0.255 -0.842 0.011 RESID 76 (E): 1.921 ----- 0.926 -0.637 -2.251 -0.082 RESID 77 (A): 2.995 ----- -0.702 -0.464 -1.338 0.297 RESID 78 (A): -0.839 ----- 1.352 -0.795 -1.391 -0.240 RESID 79 (E): 2.889 ----- -0.045 -0.620 -1.304 0.065 RESID 80 (W): -1.452 ----- 1.733 0.334 -0.748 -0.439 RESID 81 (D): 0.903 ----- 0.585 -0.084 -1.868 0.020 RESID 82 (R): 2.045 ----- 0.071 0.200 -0.625 0.421 RESID 83 (L): -0.472 ----- -1.137 -1.421 -1.155 -0.254 RESID 84 (H): 1.498 ----- ----- -0.026 -2.925 -0.188 RESID 85 (P): ----- ----- -0.454 -0.041 -1.328 ----- RESID 86 (V): -1.539 ----- 0.704 -1.535 -0.110 -0.283 RESID 87 (H): 0.673 ----- ----- -0.076 -2.041 0.345 RESID 88 (A): -1.659 ----- -0.184 -0.489 -0.676 -0.005 RESID 89 (G): 1.596 ----- -1.445 -0.442 ----- 0.802 RESID 90 (P): ----- ----- 0.836 -0.274 -1.223 ----- RESID 91 (I): 5.467 ----- -0.077 -0.298 -1.226 0.291 RESID 92 (A): 1.070 ----- -2.072 -0.847 -1.270 -0.583 RESID 93 (P): ----- ----- 0.932 -1.058 -1.234 ----- RESID 94 (G): 7.842 ----- 0.614 0.084 ----- 0.439 RESID 95 (Q): 1.378 ----- 0.435 -0.595 -2.260 0.024 RESID 96 (M): 1.335 ----- 1.182 -0.421 -1.313 -0.066 RESID 97 (R): -2.315 ----- -0.957 -1.766 -2.130 0.127 RESID 98 (E): -2.274 ----- -0.449 -1.046 -0.696 -0.142 RESID 99 (P): ----- ----- 0.358 0.179 ----- ----- RESID 100 (R): 1.187 ----- -0.049 -1.035 -1.485 1.180 RESID 101 (G): 8.080 ----- 0.188 0.445 ----- 2.343 RESID 102 (S): -0.528 ----- 0.860 -0.640 -0.850 0.760 RESID 103 (D): -0.615 ----- 1.620 -0.653 0.309 -0.088 RESID 104 (I): 6.915 ----- -3.734 0.997 -1.653 -0.110 RESID 105 (A): -5.688 ----- -0.325 -1.478 -1.548 -0.653 RESID 106 (G): -4.179 ----- -1.541 -0.927 ----- -0.390 RESID 107 (T): -1.662 ----- 1.591 -1.077 -0.912 0.253 RESID 108 (T): -8.336 ----- 0.168 -1.211 -0.725 -0.536 RESID 109 (S): -3.550 ----- 0.552 -2.984 0.325 -0.683 RESID 110 (T): 0.270 ----- 0.099 -1.300 0.123 0.545 RESID 111 (L): 0.405 ----- -0.631 -0.963 -0.757 0.162 RESID 112 (Q): -1.620 ----- 1.351 -0.584 -0.992 -0.587 RESID 113 (E): 1.639 ----- -1.223 -0.741 -1.006 0.010 RESID 114 (Q): -1.253 ----- -0.528 0.271 -1.941 -0.214 RESID 115 (I): -1.565 ----- 1.416 0.181 -0.341 -0.036 RESID 116 (G): 3.348 ----- -0.555 -0.140 ----- -0.086 RESID 117 (W): -1.477 ----- 0.297 2.794 -2.410 0.267 RESID 118 (M): -1.148 ----- 0.195 0.446 0.980 0.138 RESID 119 (T): -3.394 ----- -0.931 -0.802 0.510 0.050 RESID 120 (H): 0.864 ----- ----- 0.269 -2.960 -0.624 RESID 121 (N): -0.105 ----- -0.788 -1.718 0.864 -0.249 RESID 123 (P): ----- ----- 1.175 0.816 -0.358 ----- RESID 124 (I): 0.605 ----- 1.560 0.555 -1.124 -0.399 RESID 125 (P): ----- ----- -0.126 0.353 -2.219 ----- RESID 126 (V): -2.535 ----- -0.637 -0.413 -0.901 0.943 RESID 127 (G): -1.719 ----- -0.909 -0.471 ----- -0.689 RESID 128 (E): -0.416 ----- 0.796 -1.150 -1.040 -0.083 RESID 129 (I): 1.435 ----- -1.162 -0.129 -0.525 0.057 RESID 130 (Y): -2.294 ----- 1.165 -4.033 -1.966 -0.464 RESID 131 (K): -2.758 ----- -0.903 0.118 -1.204 0.105 RESID 132 (R): -1.864 ----- 0.433 0.538 -1.097 -0.356 RESID 133 (W): 3.566 ----- -0.477 -0.956 -0.014 0.341 RESID 134 (I): -0.635 ----- -0.035 -0.815 -0.555 0.457 RESID 135 (I): 1.574 ----- 0.374 0.393 -1.129 0.601 RESID 136 (L): 1.997 ----- 1.826 0.348 -1.099 -0.023 RESID 137 (G): 1.298 ----- -0.750 -0.098 ----- 0.049 RESID 138 (L): 0.160 ----- 0.082 -0.203 0.049 0.984 RESID 139 (N): -0.293 ----- 0.092 0.173 0.421 0.250 RESID 140 (K): -1.056 ----- -0.207 1.010 -0.494 -0.063 RESID 141 (I): 0.842 ----- 0.546 -0.739 -0.723 0.003 RESID 142 (V): 1.271 ----- 2.223 -0.599 -0.918 0.276 RESID 143 (R): -0.513 ----- -0.090 -0.528 -1.234 -0.537 RESID 144 (M): 0.665 ----- ----- 0.572 -1.366 0.095 RESID 150 (I): ----- ----- -1.230 -6.598 ----- ----- RESID 151 (L): -1.954 ----- 1.526 0.303 -2.161 -0.222 RESID 152 (D): 0.055 ----- ----- 1.271 -3.383 -0.251 RESID 154 (R): ----- ----- 0.890 -0.265 -1.624 ----- RESID 155 (Q): 1.551 ----- 1.840 -0.592 -3.183 0.009 RESID 156 (G): 4.283 ----- -1.513 1.563 ----- 1.278 RESID 157 (P): ----- ----- 0.032 0.552 ----- ----- RESID 158 (K): 1.212 ----- -0.164 -1.437 -1.569 0.515 RESID 159 (E): 2.801 ----- -0.273 -0.890 1.393 -0.610 RESID 160 (P): ----- ----- 0.298 -0.212 -0.629 ----- RESID 161 (F): 3.547 ----- -0.147 0.146 -1.322 0.193 RESID 162 (R): -1.480 ----- 0.005 0.190 -0.061 0.650 RESID 163 (D): -1.263 ----- 0.625 0.059 -1.475 -0.837 RESID 164 (Y): 3.015 ----- -1.073 -2.338 -0.754 -0.125 RESID 165 (V): 1.202 ----- -0.222 -0.754 -0.272 0.257 RESID 166 (D): -1.027 ----- -0.131 -0.125 0.201 -0.334 RESID 167 (R): -0.598 ----- 0.430 0.331 -0.967 -0.157 RESID 168 (F): 2.717 ----- ----- 0.683 ----- 0.361 RESID 193 (N): ----- ----- 1.221 0.216 -2.039 ----- RESID 194 (A): 2.713 ----- -0.292 -0.766 -1.781 -0.222 RESID 195 (N): 1.817 ----- -2.350 -1.138 -3.051 0.741 RESID 196 (P): ----- ----- 0.991 0.274 -0.631 ----- RESID 197 (D): -1.086 ----- 0.846 0.304 -0.280 -1.674 RESID 198 (C): -2.332 ----- 0.362 1.380 -1.038 0.640 RESID 199 (K): 1.451 ----- -0.182 0.806 -0.877 0.946 RESID 200 (T): -1.823 ----- 0.002 -0.221 -0.176 -0.109 RESID 201 (I): 2.373 ----- 0.464 -0.323 -0.543 -0.377 RESID 202 (L): -1.136 ----- 1.715 -0.635 -0.435 -0.074 RESID 203 (K): 0.691 ----- 1.254 0.357 -1.836 -0.062 RESID 204 (A): -0.485 ----- 1.222 1.168 -1.851 -0.303 RESID 205 (L): -1.583 ----- 0.985 1.775 -1.400 0.167 RESID 206 (G): -2.553 ----- -3.284 -0.413 ----- -1.006 RESID 207 (P): ----- ----- 0.622 -0.902 -1.160 ----- RESID 208 (G): 3.509 ----- 0.652 0.759 ----- 0.605 RESID 209 (A): -0.565 ----- 0.410 -0.149 -0.606 -0.585 RESID 210 (T): -0.776 ----- -0.058 -1.337 0.815 0.486 RESID 211 (L): -0.841 ----- 0.116 -1.421 -1.432 0.085 RESID 212 (E): -1.081 ----- 0.791 0.071 -1.071 -0.351 RESID 213 (E): 1.236 ----- 0.937 -0.132 -0.821 0.105 RESID 214 (M): 1.496 ----- -1.093 -0.126 -0.512 0.080 RESID 215 (M): -0.795 ----- 1.056 -0.891 -0.720 0.279 RESID 216 (T): 1.220 ----- -0.484 -0.321 -0.721 0.319 RESID 217 (A): -1.220 ----- 1.143 0.079 -0.549 -0.198 RESID 218 (C): -4.894 ----- 1.625 1.638 -0.685 -0.357 RESID 219 (Q): 0.874 ----- 0.183 0.578 -1.242 0.043 RESID 220 (G): -4.255 ----- 0.462 -0.548 ----- -0.187 DATA CS_STAT_INFO N RMS: 2.443 ppm Count: 168 Average Difference: 0.033 +/- 2.450 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.991 ppm Count: 179 Average Difference: -0.060 +/- 0.992 ppm DATA CS_STAT_INFO CA RMS: 1.066 ppm Count: 188 Average Difference: 0.314 +/- 1.021 ppm DATA CS_STAT_INFO CB RMS: 1.299 ppm Count: 164 Average Difference: 0.950 +/- 0.889 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 168 Average Difference: -0.012 +/- 0.464 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 117.387 4.410 RESID 2 (I): C 175.076 175.076 174.964 0.112 RESID 2 (I): CA 60.065 60.065 59.582 0.483 RESID 2 (I): CB 36.922 36.922 40.927 -4.005 RESID 2 (I): H 8.833 8.833 7.922 0.911 RESID 3 (V): N 123.386 123.386 120.180 3.206 RESID 3 (V): C 173.600 173.600 173.759 -0.159 RESID 3 (V): CA 58.889 58.889 60.021 -1.132 RESID 3 (V): CB 34.329 34.329 35.737 -1.408 RESID 3 (V): H 8.866 8.866 8.920 -0.054 RESID 4 (Q): N 122.509 122.509 122.793 -0.284 RESID 4 (Q): C 176.878 176.878 175.681 1.197 RESID 4 (Q): CA 54.598 54.598 54.484 0.114 RESID 4 (Q): CB 29.830 29.830 30.572 -0.742 RESID 4 (Q): H 8.295 8.295 8.332 -0.037 RESID 5 (N): N 124.919 124.919 123.487 1.432 RESID 5 (N): C 177.265 177.265 177.605 -0.340 RESID 5 (N): CA 50.735 50.735 53.333 -2.598 RESID 5 (N): CB 38.044 38.044 39.574 -1.530 RESID 5 (N): H 8.826 8.826 8.870 -0.044 RESID 6 (L): N 119.054 119.054 122.924 -3.870 RESID 6 (L): C 178.117 178.117 177.755 0.362 RESID 6 (L): CA 57.091 57.091 57.355 -0.264 RESID 6 (L): CB 40.486 40.486 41.445 -0.959 RESID 6 (L): H 8.122 8.122 8.750 -0.628 RESID 7 (Q): N 116.418 116.418 116.160 0.258 RESID 7 (Q): C 176.219 176.219 176.251 -0.032 RESID 7 (Q): CA 55.744 55.744 55.797 -0.053 RESID 7 (Q): CB 27.704 27.704 28.450 -0.746 RESID 7 (Q): H 7.508 7.508 8.337 -0.829 RESID 8 (G): N 108.195 108.195 105.971 2.224 RESID 8 (G): C 174.173 174.173 174.069 0.104 RESID 8 (G): CA 44.989 44.989 45.155 -0.166 RESID 8 (G): H 8.030 8.030 7.573 0.457 RESID 9 (Q): N 120.479 120.479 119.316 1.163 RESID 9 (Q): C 175.131 175.131 175.537 -0.406 RESID 9 (Q): CA 53.889 53.889 55.165 -1.276 RESID 9 (Q): CB 28.735 28.735 29.229 -0.494 RESID 9 (Q): H 7.856 7.856 8.030 -0.174 RESID 10 (M): N 121.290 121.290 123.009 -1.719 RESID 10 (M): C 175.928 175.928 175.855 0.073 RESID 10 (M): CA 53.759 53.759 54.422 -0.663 RESID 10 (M): CB 30.347 30.347 31.010 -0.663 RESID 10 (M): H 8.403 8.403 8.578 -0.175 RESID 11 (V): N 120.364 120.364 124.457 -4.093 RESID 11 (V): C 174.208 174.208 174.021 0.187 RESID 11 (V): CA 59.235 59.235 58.913 0.322 RESID 11 (V): CB 34.606 34.606 36.430 -1.824 RESID 11 (V): H 9.036 9.036 9.009 0.027 RESID 12 (H): N 121.877 121.877 123.732 -1.855 RESID 12 (H): CA 56.827 56.827 55.763 1.064 RESID 12 (H): CB 31.713 31.713 30.574 1.139 RESID 12 (H): H 8.642 8.642 8.472 0.170 RESID 13 (Q): N 126.102 126.102 126.893 -0.791 RESID 13 (Q): C 173.703 173.703 174.028 -0.325 RESID 13 (Q): CA 53.626 53.626 54.213 -0.587 RESID 13 (Q): CB 31.524 31.524 30.981 0.543 RESID 13 (Q): H 7.905 7.905 7.844 0.061 RESID 14 (A): N 125.798 125.798 128.878 -3.080 RESID 14 (A): C 178.115 178.115 178.095 0.020 RESID 14 (A): CA 51.739 51.739 52.429 -0.690 RESID 14 (A): CB 18.009 18.009 19.622 -1.613 RESID 14 (A): H 8.248 8.248 8.478 -0.230 RESID 15 (I): N 121.853 121.853 123.193 -1.340 RESID 15 (I): C 174.670 174.670 176.338 -1.668 RESID 15 (I): CA 61.604 61.604 62.149 -0.545 RESID 15 (I): CB 37.613 37.613 38.171 -0.558 RESID 15 (I): H 8.207 8.207 8.447 -0.240 RESID 16 (S): N 123.681 123.681 123.445 0.236 RESID 16 (S): C 174.298 174.298 174.354 -0.056 RESID 16 (S): CA 55.823 55.823 57.393 -1.570 RESID 16 (S): CB 63.057 63.057 63.455 -0.398 RESID 16 (S): H 8.391 8.391 8.203 0.188 RESID 17 (P): C 178.827 178.827 177.672 1.155 RESID 17 (P): CA 65.038 65.038 65.425 -0.387 RESID 17 (P): CB 31.142 31.142 31.733 -0.591 RESID 18 (R): N 116.467 116.467 116.627 -0.160 RESID 18 (R): C 179.351 179.351 178.497 0.854 RESID 18 (R): CA 58.853 58.853 59.013 -0.160 RESID 18 (R): CB 28.926 28.926 28.909 0.017 RESID 18 (R): H 7.914 7.914 8.862 -0.948 RESID 19 (T): N 119.838 119.838 115.427 4.411 RESID 19 (T): C 175.796 175.796 176.668 -0.872 RESID 19 (T): CA 65.919 65.919 65.510 0.409 RESID 19 (T): CB 67.762 67.762 68.680 -0.918 RESID 19 (T): H 7.620 7.620 7.257 0.363 RESID 20 (L): N 121.383 121.383 123.689 -2.306 RESID 20 (L): C 178.591 178.591 178.616 -0.025 RESID 20 (L): CA 57.802 57.802 58.233 -0.431 RESID 20 (L): CB 40.426 40.426 41.889 -1.462 RESID 20 (L): H 7.963 7.963 8.506 -0.543 RESID 21 (N): N 116.284 116.284 117.473 -1.189 RESID 21 (N): C 177.526 177.526 177.860 -0.334 RESID 21 (N): CA 55.679 55.679 55.965 -0.286 RESID 21 (N): CB 37.657 37.657 37.830 -0.173 RESID 21 (N): H 8.518 8.518 8.393 0.125 RESID 22 (A): N 122.464 122.464 123.679 -1.215 RESID 22 (A): CA 54.486 54.486 55.191 -0.704 RESID 22 (A): CB 17.409 17.409 18.189 -0.780 RESID 22 (A): H 7.686 7.686 8.014 -0.328 RESID 23 (W): C 175.906 175.906 178.022 -2.116 RESID 23 (W): CA 58.118 58.118 59.941 -1.823 RESID 24 (V): N 118.364 118.364 119.384 -1.020 RESID 24 (V): C 178.306 178.306 177.910 0.396 RESID 24 (V): CA 66.121 66.121 64.755 1.366 RESID 24 (V): CB 30.675 30.675 31.244 -0.569 RESID 24 (V): H 8.211 8.211 8.243 -0.032 RESID 25 (K): N 118.058 118.058 120.231 -2.173 RESID 25 (K): C 178.704 178.704 178.992 -0.288 RESID 25 (K): CA 58.386 58.386 58.760 -0.374 RESID 25 (K): CB 30.792 30.792 32.091 -1.299 RESID 25 (K): H 7.664 7.664 7.604 0.060 RESID 26 (V): C 177.469 177.469 177.980 -0.511 RESID 26 (V): CA 65.601 65.601 66.630 -1.029 RESID 27 (V): N 120.450 120.450 119.266 1.184 RESID 27 (V): C 179.017 179.017 177.823 1.194 RESID 27 (V): CA 65.332 65.332 66.086 -0.754 RESID 27 (V): H 7.267 7.267 7.444 -0.177 RESID 28 (E): N 120.013 120.013 118.754 1.259 RESID 28 (E): C 178.548 178.548 179.511 -0.963 RESID 28 (E): CA 58.829 58.829 59.356 -0.527 RESID 28 (E): CB 28.996 28.996 29.388 -0.392 RESID 28 (E): H 8.152 8.152 7.602 0.550 RESID 29 (E): N 116.341 116.341 118.357 -2.016 RESID 29 (E): C 178.425 178.425 178.530 -0.105 RESID 29 (E): CA 58.074 58.074 58.092 -0.018 RESID 29 (E): CB 29.963 29.963 30.364 -0.401 RESID 29 (E): H 8.016 8.016 8.064 -0.048 RESID 30 (K): N 115.917 115.917 119.572 -3.655 RESID 30 (K): C 176.723 176.723 175.689 1.034 RESID 30 (K): CA 54.979 54.979 54.143 0.836 RESID 30 (K): CB 31.428 31.428 30.007 1.421 RESID 30 (K): H 8.305 8.305 8.276 0.029 RESID 31 (A): N 123.568 123.568 123.608 -0.040 RESID 31 (A): C 174.002 174.002 176.868 -2.866 RESID 31 (A): CA 52.659 52.659 54.448 -1.789 RESID 31 (A): CB 16.561 16.561 18.408 -1.847 RESID 31 (A): H 7.776 7.776 7.385 0.391 RESID 32 (F): N 113.734 113.734 116.731 -2.997 RESID 32 (F): C 174.655 174.655 174.543 0.112 RESID 32 (F): CA 57.609 57.609 56.192 1.417 RESID 32 (F): CB 36.684 36.684 38.078 -1.394 RESID 32 (F): H 7.165 7.165 8.343 -1.178 RESID 33 (S): N 114.771 114.771 118.977 -4.206 RESID 33 (S): C 173.330 173.330 174.198 -0.868 RESID 33 (S): CA 56.575 56.575 57.340 -0.765 RESID 33 (S): CB 62.710 62.710 63.370 -0.660 RESID 33 (S): H 7.103 7.103 7.563 -0.460 RESID 34 (P): C 178.587 178.587 178.466 0.121 RESID 34 (P): CA 65.758 65.758 65.452 0.306 RESID 34 (P): CB 30.853 30.853 31.890 -1.036 RESID 35 (E): N 116.146 116.146 117.714 -1.568 RESID 35 (E): C 177.344 177.344 178.501 -1.157 RESID 35 (E): CA 58.325 58.325 58.966 -0.641 RESID 35 (E): CB 28.896 28.896 29.229 -0.333 RESID 35 (E): H 8.524 8.524 8.798 -0.274 RESID 36 (V): N 117.234 117.234 119.323 -2.089 RESID 36 (V): C 176.812 176.812 178.000 -1.188 RESID 36 (V): CA 64.662 64.662 66.034 -1.372 RESID 36 (V): CB 30.815 30.815 31.837 -1.022 RESID 36 (V): H 8.182 8.182 7.908 0.274 RESID 37 (I): N 119.576 119.576 120.675 -1.099 RESID 37 (I): C 175.364 175.364 175.071 0.293 RESID 37 (I): CA 67.294 67.294 66.428 0.866 RESID 37 (I): CB 34.073 34.073 35.171 -1.098 RESID 37 (I): H 7.438 7.438 7.603 -0.165 RESID 38 (P): C 180.208 180.208 179.062 1.146 RESID 38 (P): CA 64.949 64.949 65.891 -0.942 RESID 38 (P): CB 29.647 29.647 31.539 -1.892 RESID 39 (M): N 116.366 116.366 116.619 -0.253 RESID 39 (M): C 177.328 177.328 178.353 -1.025 RESID 39 (M): CA 57.774 57.774 57.286 0.488 RESID 39 (M): CB 31.107 31.107 31.590 -0.483 RESID 39 (M): H 7.018 7.018 7.543 -0.525 RESID 40 (F): N 120.980 120.980 121.025 -0.045 RESID 40 (F): C 178.739 178.739 177.003 1.736 RESID 40 (F): CA 61.458 61.458 61.409 0.049 RESID 40 (F): CB 37.615 37.615 38.649 -1.034 RESID 40 (F): H 8.748 8.748 8.971 -0.223 RESID 41 (S): N 114.837 114.837 115.451 -0.614 RESID 41 (S): C 175.784 175.784 175.744 0.040 RESID 41 (S): CA 61.979 61.979 61.181 0.798 RESID 41 (S): H 8.327 8.327 8.076 0.251 RESID 42 (A): N 122.409 122.409 123.137 -0.728 RESID 42 (A): C 180.423 180.423 180.189 0.234 RESID 42 (A): CA 54.191 54.191 54.425 -0.234 RESID 42 (A): CB 17.418 17.418 18.924 -1.506 RESID 42 (A): H 7.703 7.703 7.500 0.203 RESID 43 (L): C 176.663 176.663 178.502 -1.839 RESID 43 (L): CA 55.701 55.701 57.031 -1.330 RESID 44 (S): N 109.630 109.630 112.721 -3.091 RESID 44 (S): C 174.789 174.789 173.323 1.466 RESID 44 (S): CA 57.060 57.060 58.027 -0.967 RESID 44 (S): CB 62.801 62.801 62.858 -0.057 RESID 44 (S): H 7.083 7.083 7.525 -0.442 RESID 45 (E): N 125.573 125.573 121.142 4.431 RESID 45 (E): C 178.209 178.209 177.093 1.116 RESID 45 (E): CA 57.828 57.828 57.482 0.346 RESID 45 (E): CB 28.286 28.286 29.578 -1.292 RESID 45 (E): H 7.005 7.005 7.018 -0.013 RESID 46 (G): N 115.883 115.883 111.168 4.715 RESID 46 (G): C 174.335 174.335 174.268 0.067 RESID 46 (G): CA 45.438 45.438 44.890 0.548 RESID 46 (G): H 9.218 9.218 8.408 0.810 RESID 47 (A): N 120.289 120.289 124.620 -4.331 RESID 47 (A): C 178.457 178.457 177.255 1.202 RESID 47 (A): CA 52.699 52.699 51.986 0.713 RESID 47 (A): CB 19.300 19.300 19.343 -0.043 RESID 47 (A): H 7.425 7.425 7.436 -0.011 RESID 48 (T): N 109.456 109.456 115.791 -6.335 RESID 48 (T): C 174.625 174.625 174.535 0.090 RESID 48 (T): CA 59.497 59.497 59.727 -0.230 RESID 48 (T): CB 68.913 68.913 68.792 0.121 RESID 48 (T): H 8.714 8.714 8.082 0.632 RESID 49 (P): C 176.943 176.943 178.535 -1.592 RESID 49 (P): CA 66.751 66.751 66.311 0.440 RESID 49 (P): CB 29.736 29.736 31.585 -1.849 RESID 50 (Q): N 116.430 116.430 117.398 -0.968 RESID 50 (Q): C 178.919 178.919 177.830 1.089 RESID 50 (Q): CA 59.693 59.693 59.005 0.688 RESID 50 (Q): CB 28.084 28.084 27.981 0.103 RESID 50 (Q): H 8.343 8.343 8.118 0.225 RESID 51 (D): N 120.777 120.777 120.634 0.143 RESID 51 (D): C 178.224 178.224 179.089 -0.865 RESID 51 (D): CA 57.243 57.243 57.356 -0.113 RESID 51 (D): CB 40.659 40.659 40.522 0.137 RESID 51 (D): H 7.911 7.911 7.728 0.183 RESID 52 (L): N 120.348 120.348 119.659 0.689 RESID 52 (L): C 178.982 178.982 179.141 -0.159 RESID 52 (L): CA 57.719 57.719 58.201 -0.482 RESID 52 (L): CB 39.370 39.370 41.776 -2.406 RESID 52 (L): H 8.047 8.047 8.340 -0.293 RESID 53 (N): N 118.184 118.184 116.785 1.399 RESID 53 (N): C 178.149 178.149 177.608 0.541 RESID 53 (N): CA 56.040 56.040 56.072 -0.032 RESID 53 (N): CB 36.716 36.716 38.479 -1.763 RESID 53 (N): H 8.598 8.598 8.368 0.230 RESID 54 (T): N 120.221 120.221 117.850 2.371 RESID 54 (T): C 177.093 177.093 176.851 0.242 RESID 54 (T): CA 66.747 66.747 66.880 -0.133 RESID 54 (T): CB 67.605 67.605 68.644 -1.039 RESID 54 (T): H 8.376 8.376 8.038 0.338 RESID 55 (M): N 120.351 120.351 119.704 0.647 RESID 55 (M): C 179.471 179.471 179.110 0.361 RESID 55 (M): CA 59.922 59.922 57.938 1.984 RESID 55 (M): CB 32.091 32.091 31.890 0.201 RESID 55 (M): H 7.899 7.899 7.987 -0.088 RESID 56 (L): N 121.056 121.056 119.642 1.414 RESID 56 (L): C 178.977 178.977 179.528 -0.551 RESID 56 (L): CA 57.792 57.792 57.379 0.413 RESID 56 (L): CB 40.223 40.223 41.459 -1.236 RESID 56 (L): H 8.531 8.531 8.021 0.510 RESID 57 (N): N 116.462 116.462 117.744 -1.282 RESID 57 (N): C 177.102 177.102 177.916 -0.814 RESID 57 (N): CA 54.773 54.773 55.923 -1.150 RESID 57 (N): CB 37.592 37.592 38.311 -0.719 RESID 57 (N): H 8.376 8.376 8.587 -0.211 RESID 58 (T): N 111.759 111.759 115.613 -3.854 RESID 58 (T): C 174.958 174.958 175.682 -0.724 RESID 58 (T): CA 63.640 63.640 65.806 -2.166 RESID 58 (T): CB 69.069 69.069 69.344 -0.275 RESID 58 (T): H 7.485 7.485 7.756 -0.271 RESID 59 (V): N 120.111 120.111 115.347 4.764 RESID 59 (V): C 175.994 175.994 176.653 -0.659 RESID 59 (V): CA 62.564 62.564 60.093 2.471 RESID 59 (V): CB 30.523 30.523 30.893 -0.370 RESID 59 (V): H 7.304 7.304 7.479 -0.175 RESID 60 (G): N 113.268 113.268 111.046 2.222 RESID 60 (G): C 174.472 174.472 175.206 -0.734 RESID 60 (G): CA 44.892 44.892 47.121 -2.229 RESID 60 (G): H 8.192 8.192 7.421 0.771 RESID 61 (G): N 108.982 108.982 108.411 0.571 RESID 61 (G): C 173.931 173.931 175.286 -1.355 RESID 61 (G): CA 44.891 44.891 45.786 -0.895 RESID 61 (G): H 8.208 8.208 8.256 -0.048 RESID 62 (H): N 119.366 119.366 122.430 -3.064 RESID 62 (H): CA 55.375 55.375 55.099 0.276 RESID 62 (H): CB 28.338 28.338 28.351 -0.013 RESID 62 (H): H 8.250 8.250 7.583 0.667 RESID 63 (Q): N 120.109 120.109 124.773 -4.664 RESID 63 (Q): C 178.616 178.616 177.503 1.113 RESID 63 (Q): CA 60.120 60.120 59.571 0.549 RESID 63 (Q): CB 27.520 27.520 28.974 -1.454 RESID 63 (Q): H 8.314 8.314 8.030 0.284 RESID 64 (A): N 122.074 122.074 121.816 0.258 RESID 64 (A): C 180.645 180.645 179.152 1.493 RESID 64 (A): CA 54.781 54.781 54.874 -0.093 RESID 64 (A): CB 16.830 16.830 18.070 -1.240 RESID 64 (A): H 8.641 8.641 8.458 0.183 RESID 65 (A): N 122.037 122.037 121.587 0.450 RESID 65 (A): C 179.165 179.165 179.172 -0.007 RESID 65 (A): CA 54.300 54.300 54.865 -0.565 RESID 65 (A): CB 17.403 17.403 18.426 -1.023 RESID 65 (A): H 7.947 7.947 8.150 -0.203 RESID 66 (M): N 115.905 115.905 118.994 -3.089 RESID 66 (M): C 179.427 179.427 178.129 1.298 RESID 66 (M): CA 56.210 56.210 58.114 -1.904 RESID 66 (M): CB 29.680 29.680 31.917 -2.237 RESID 66 (M): H 8.328 8.328 8.444 -0.116 RESID 67 (Q): N 120.620 120.620 119.212 1.408 RESID 67 (Q): C 178.381 178.381 178.238 0.143 RESID 67 (Q): CA 58.494 58.494 59.121 -0.627 RESID 67 (Q): CB 26.902 26.902 28.566 -1.664 RESID 67 (Q): H 8.177 8.177 8.108 0.069 RESID 68 (M): N 119.708 119.708 120.061 -0.353 RESID 68 (M): C 179.669 179.669 178.349 1.320 RESID 68 (M): CA 58.422 58.422 57.530 0.892 RESID 68 (M): CB 31.717 31.717 32.170 -0.453 RESID 68 (M): H 7.565 7.565 7.654 -0.089 RESID 69 (L): N 123.233 123.233 121.079 2.154 RESID 69 (L): C 178.454 178.454 178.461 -0.007 RESID 69 (L): CA 58.509 58.509 58.795 -0.287 RESID 69 (L): CB 40.712 40.712 41.599 -0.887 RESID 69 (L): H 8.292 8.292 8.403 -0.111 RESID 70 (K): N 119.545 119.545 119.116 0.429 RESID 70 (K): C 178.891 178.891 179.306 -0.415 RESID 70 (K): CA 59.369 59.369 59.740 -0.371 RESID 70 (K): CB 30.800 30.800 31.820 -1.020 RESID 70 (K): H 8.309 8.309 8.347 -0.038 RESID 71 (E): N 119.052 119.052 118.058 0.994 RESID 71 (E): C 179.463 179.463 179.217 0.246 RESID 71 (E): CA 59.085 59.085 59.660 -0.575 RESID 71 (E): CB 28.395 28.395 29.480 -1.085 RESID 71 (E): H 8.167 8.167 7.990 0.177 RESID 72 (T): N 117.959 117.959 116.709 1.250 RESID 72 (T): C 175.916 175.916 176.347 -0.431 RESID 72 (T): CA 66.929 66.929 67.142 -0.213 RESID 72 (T): CB 68.245 68.245 68.704 -0.459 RESID 72 (T): H 7.798 7.798 7.708 0.090 RESID 73 (I): N 122.304 122.304 122.058 0.246 RESID 73 (I): C 176.862 176.862 177.628 -0.766 RESID 73 (I): CA 65.578 65.578 65.761 -0.183 RESID 73 (I): CB 37.005 37.005 37.863 -0.858 RESID 73 (I): H 8.264 8.264 8.624 -0.360 RESID 74 (N): N 116.969 116.969 118.099 -1.130 RESID 74 (N): C 178.642 178.642 177.421 1.221 RESID 74 (N): CA 55.608 55.608 56.488 -0.880 RESID 74 (N): CB 36.993 36.993 38.353 -1.360 RESID 74 (N): H 8.168 8.168 8.593 -0.425 RESID 75 (E): N 122.119 122.119 119.640 2.479 RESID 75 (E): C 179.549 179.549 179.029 0.520 RESID 75 (E): CA 58.922 58.922 59.326 -0.404 RESID 75 (E): CB 28.408 28.408 29.265 -0.857 RESID 75 (E): H 7.917 7.917 7.918 -0.001 RESID 76 (E): N 120.864 120.864 118.939 1.925 RESID 76 (E): C 179.419 179.419 178.480 0.939 RESID 76 (E): CA 57.666 57.666 58.328 -0.662 RESID 76 (E): CB 26.090 26.090 28.358 -2.268 RESID 76 (E): H 8.093 8.093 8.172 -0.079 RESID 77 (A): N 124.313 124.313 121.312 3.001 RESID 77 (A): C 178.886 178.886 179.579 -0.693 RESID 77 (A): CA 54.409 54.409 54.861 -0.452 RESID 77 (A): CB 16.646 16.646 17.980 -1.333 RESID 77 (A): H 8.252 8.252 7.944 0.308 RESID 78 (A): N 119.677 119.677 120.313 -0.636 RESID 78 (A): C 181.363 181.363 179.357 2.006 RESID 78 (A): CA 54.216 54.216 54.973 -0.757 RESID 78 (A): CB 16.780 16.780 18.255 -1.475 RESID 78 (A): H 7.448 7.448 7.683 -0.235 RESID 79 (E): N 121.439 121.439 119.751 1.688 RESID 79 (E): C 178.435 178.435 178.079 0.356 RESID 79 (E): CA 58.108 58.108 58.697 -0.589 RESID 79 (E): CB 28.086 28.086 29.484 -1.398 RESID 79 (E): H 7.703 7.703 7.652 0.051 RESID 80 (W): N 121.542 121.542 121.407 0.135 RESID 80 (W): C 179.638 179.638 178.085 1.553 RESID 80 (W): CA 61.332 61.332 60.276 1.056 RESID 80 (W): CB 28.839 28.839 29.623 -0.784 RESID 80 (W): H 8.403 8.403 8.640 -0.237 RESID 81 (D): N 120.032 120.032 119.401 0.631 RESID 81 (D): C 178.560 178.560 178.367 0.193 RESID 81 (D): CA 57.136 57.136 56.952 0.184 RESID 81 (D): CB 38.998 38.998 40.419 -1.421 RESID 81 (D): H 8.160 8.160 8.129 0.031 RESID 82 (R): N 121.010 121.010 118.682 2.328 RESID 82 (R): C 178.218 178.218 178.485 -0.267 RESID 82 (R): CA 58.773 58.773 58.006 0.767 RESID 82 (R): CB 29.634 29.634 30.104 -0.470 RESID 82 (R): H 7.773 7.773 7.364 0.409 RESID 83 (L): N 117.073 117.073 118.135 -1.062 RESID 83 (L): C 176.303 176.303 176.205 0.098 RESID 83 (L): CA 54.728 54.728 55.773 -1.045 RESID 83 (L): CB 41.595 41.595 42.621 -1.026 RESID 83 (L): H 7.524 7.524 7.819 -0.295 RESID 84 (H): N 117.332 117.332 116.377 0.955 RESID 84 (H): CA 52.667 52.667 52.744 -0.077 RESID 84 (H): CB 26.492 26.492 28.685 -2.193 RESID 84 (H): H 7.605 7.605 7.871 -0.266 RESID 85 (P): C 177.121 177.121 176.900 0.221 RESID 85 (P): CA 62.693 62.693 62.341 0.352 RESID 85 (P): CB 30.970 30.970 32.268 -1.298 RESID 86 (V): N 121.026 121.026 119.294 1.732 RESID 86 (V): C 176.285 176.285 175.553 0.732 RESID 86 (V): CA 61.702 61.702 62.498 -0.796 RESID 86 (V): CB 31.980 31.980 32.424 -0.444 RESID 86 (V): H 8.128 8.128 8.159 -0.031 RESID 87 (H): N 125.331 125.331 126.521 -1.190 RESID 87 (H): CA 55.413 55.413 55.742 -0.329 RESID 87 (H): CB 29.192 29.192 30.232 -1.040 RESID 87 (H): H 8.764 8.764 8.790 -0.026 RESID 88 (A): N 127.669 127.669 128.453 -0.784 RESID 88 (A): C 177.486 177.486 177.798 -0.312 RESID 88 (A): CA 51.838 51.838 52.672 -0.834 RESID 88 (A): CB 18.382 18.382 19.457 -1.075 RESID 88 (A): H 8.390 8.390 8.605 -0.215 RESID 89 (G): N 109.329 109.329 108.643 0.686 RESID 89 (G): C 171.236 171.236 173.003 -1.767 RESID 89 (G): CA 43.948 43.948 44.292 -0.344 RESID 89 (G): H 7.941 7.941 8.159 -0.218 RESID 90 (P): C 176.958 176.958 175.980 0.978 RESID 90 (P): CA 62.511 62.511 62.413 0.099 RESID 90 (P): CB 31.228 31.228 32.304 -1.076 RESID 91 (I): N 122.182 122.182 122.082 0.100 RESID 91 (I): C 175.783 175.783 176.101 -0.318 RESID 91 (I): CA 59.715 59.715 59.724 -0.009 RESID 91 (I): CB 37.690 37.690 37.860 -0.170 RESID 91 (I): H 8.241 8.241 8.193 0.048 RESID 92 (A): N 130.752 130.752 130.541 0.211 RESID 92 (A): C 175.049 175.049 176.938 -1.889 RESID 92 (A): CA 50.053 50.053 50.910 -0.856 RESID 92 (A): CB 17.025 17.025 18.504 -1.479 RESID 92 (A): H 8.263 8.263 8.353 -0.090 RESID 93 (P): C 178.175 178.175 177.161 1.014 RESID 93 (P): CA 63.531 63.531 64.461 -0.930 RESID 93 (P): CB 30.598 30.598 31.841 -1.243 RESID 94 (G): N 112.274 112.274 103.866 8.408 RESID 94 (G): C 174.269 174.269 173.744 0.525 RESID 94 (G): CA 44.950 44.950 44.899 0.051 RESID 94 (G): H 8.613 8.613 8.112 0.501 RESID 95 (Q): N 120.049 120.049 118.700 1.349 RESID 95 (Q): C 175.195 175.195 175.195 0.000 RESID 95 (Q): CA 54.181 54.181 53.877 0.304 RESID 95 (Q): CB 28.964 28.964 31.433 -2.469 RESID 95 (Q): H 7.788 7.788 7.890 -0.102 RESID 96 (M): N 121.542 121.542 117.896 3.646 RESID 96 (M): C 176.075 176.075 175.532 0.543 RESID 96 (M): CA 54.302 54.302 53.726 0.576 RESID 96 (M): CB 33.487 33.487 33.482 0.005 RESID 96 (M): H 8.414 8.414 8.252 0.162 RESID 97 (R): N 123.895 123.895 124.150 -0.255 RESID 97 (R): C 174.886 174.886 176.084 -1.198 RESID 97 (R): CA 54.851 54.851 56.327 -1.476 RESID 97 (R): CB 29.102 29.102 31.381 -2.279 RESID 97 (R): H 8.668 8.668 8.549 0.119 RESID 98 (E): N 123.454 123.454 125.972 -2.518 RESID 98 (E): C 174.698 174.698 175.174 -0.476 RESID 98 (E): CA 53.934 53.934 54.475 -0.541 RESID 98 (E): CB 28.870 28.870 29.096 -0.226 RESID 98 (E): H 8.640 8.640 8.832 -0.192 RESID 99 (P): C 177.310 177.310 177.017 0.293 RESID 99 (P): CA 62.255 62.255 61.928 0.327 RESID 100 (R): N 122.249 122.249 121.680 0.569 RESID 100 (R): C 178.541 178.541 178.457 0.084 RESID 100 (R): CA 52.791 52.791 54.582 -1.791 RESID 100 (R): CB 29.651 29.651 31.955 -2.304 RESID 100 (R): H 9.705 9.705 8.595 1.110 RESID 101 (G): N 117.171 117.171 108.853 8.318 RESID 101 (G): C 176.082 176.082 176.002 0.080 RESID 101 (G): CA 47.978 47.978 47.636 0.342 RESID 101 (G): H 11.576 11.576 9.290 2.286 RESID 102 (S): N 115.107 115.107 115.416 -0.309 RESID 102 (S): C 176.928 176.928 175.879 1.049 RESID 102 (S): CA 60.505 60.505 60.751 -0.246 RESID 102 (S): CB 61.273 61.273 62.517 -1.244 RESID 102 (S): H 9.200 9.200 8.456 0.744 RESID 103 (D): N 123.327 123.327 123.096 0.231 RESID 103 (D): C 179.792 179.792 178.170 1.622 RESID 103 (D): CA 56.436 56.436 57.213 -0.777 RESID 103 (D): CB 40.660 40.660 40.444 0.216 RESID 103 (D): H 7.313 7.313 7.372 -0.059 RESID 104 (I): N 126.089 126.089 119.031 7.058 RESID 104 (I): C 172.708 172.708 176.518 -3.810 RESID 104 (I): CA 65.268 65.268 64.018 1.250 RESID 104 (I): CB 35.733 35.733 37.446 -1.713 RESID 104 (I): H 7.376 7.376 7.455 -0.079 RESID 105 (A): N 112.574 112.574 118.244 -5.670 RESID 105 (A): C 177.245 177.245 177.576 -0.331 RESID 105 (A): CA 50.158 50.158 51.632 -1.474 RESID 105 (A): CB 17.583 17.583 19.131 -1.548 RESID 105 (A): H 6.905 6.905 7.553 -0.648 RESID 106 (G): N 102.545 102.545 106.593 -4.048 RESID 106 (G): C 173.806 173.806 175.597 -1.791 RESID 106 (G): CA 44.935 44.935 45.994 -1.059 RESID 106 (G): H 6.901 6.901 7.390 -0.489 RESID 107 (T): N 113.545 113.545 113.689 -0.144 RESID 107 (T): C 176.994 176.994 175.861 1.133 RESID 107 (T): CA 63.491 63.491 64.335 -0.844 RESID 107 (T): CB 68.163 68.163 68.965 -0.802 RESID 107 (T): H 8.167 8.167 7.798 0.369 RESID 108 (T): N 106.587 106.587 111.528 -4.941 RESID 108 (T): C 173.286 173.286 174.129 -0.843 RESID 108 (T): CA 60.644 60.644 61.346 -0.702 RESID 108 (T): CB 68.841 68.841 69.564 -0.723 RESID 108 (T): H 7.078 7.078 7.567 -0.489 RESID 109 (S): N 112.545 112.545 116.152 -3.607 RESID 109 (S): C 174.072 174.072 173.376 0.696 RESID 109 (S): CA 53.759 53.759 57.273 -3.514 RESID 109 (S): CB 65.925 65.925 65.126 0.799 RESID 109 (S): H 7.063 7.063 7.898 -0.835 RESID 110 (T): N 113.000 113.000 114.137 -1.137 RESID 110 (T): C 175.876 175.876 175.844 0.032 RESID 110 (T): CA 59.109 59.109 60.394 -1.285 RESID 110 (T): CB 70.769 70.769 70.274 0.495 RESID 110 (T): H 8.787 8.787 8.183 0.604 RESID 111 (L): N 122.955 122.955 123.001 -0.046 RESID 111 (L): C 178.190 178.190 179.062 -0.872 RESID 111 (L): CA 57.509 57.509 58.290 -0.781 RESID 111 (L): CB 39.984 39.984 40.992 -1.008 RESID 111 (L): H 8.744 8.744 8.665 0.079 RESID 112 (Q): N 116.038 116.038 117.519 -1.481 RESID 112 (Q): C 179.694 179.694 178.424 1.270 RESID 112 (Q): CA 59.104 59.104 59.593 -0.489 RESID 112 (Q): CB 26.831 26.831 27.858 -1.027 RESID 112 (Q): H 8.087 8.087 8.758 -0.671 RESID 113 (E): N 121.141 121.141 119.229 1.912 RESID 113 (E): C 177.739 177.739 179.123 -1.384 RESID 113 (E): CA 58.363 58.363 58.927 -0.564 RESID 113 (E): CB 28.268 28.268 28.956 -0.688 RESID 113 (E): H 7.597 7.597 7.656 -0.059 RESID 114 (Q): N 118.191 118.191 119.621 -1.430 RESID 114 (Q): C 178.242 178.242 178.796 -0.554 RESID 114 (Q): CA 59.584 59.584 59.407 0.177 RESID 114 (Q): CB 26.944 26.944 28.947 -2.003 RESID 114 (Q): H 7.939 7.939 8.230 -0.291 RESID 115 (I): N 118.450 118.450 120.068 -1.618 RESID 115 (I): C 179.560 179.560 178.159 1.401 RESID 115 (I): CA 65.128 65.128 64.970 0.158 RESID 115 (I): CB 37.374 37.374 37.742 -0.368 RESID 115 (I): H 8.568 8.568 8.665 -0.097 RESID 116 (G): N 111.333 111.333 108.220 3.113 RESID 116 (G): C 176.068 176.068 175.577 0.491 RESID 116 (G): CA 46.753 46.753 46.814 -0.061 RESID 116 (G): H 8.096 8.096 8.116 -0.020 RESID 117 (W): N 121.898 121.898 121.003 0.895 RESID 117 (W): C 178.922 178.922 178.204 0.718 RESID 117 (W): CA 61.621 61.621 58.718 2.903 RESID 117 (W): CB 26.857 26.857 29.488 -2.631 RESID 117 (W): H 8.209 8.209 7.817 0.392 RESID 118 (M): N 116.542 116.542 117.966 -1.424 RESID 118 (M): C 177.388 177.388 177.340 0.048 RESID 118 (M): CA 59.236 59.236 57.764 1.472 RESID 118 (M): CB 33.926 33.926 32.492 1.434 RESID 118 (M): H 8.444 8.444 8.381 0.063 RESID 119 (T): N 105.059 105.059 108.509 -3.450 RESID 119 (T): C 173.698 173.698 174.515 -0.817 RESID 119 (T): CA 60.733 60.733 61.767 -1.034 RESID 119 (T): CB 69.513 69.513 69.424 0.089 RESID 119 (T): H 7.846 7.846 7.832 0.014 RESID 120 (H): N 123.771 123.771 123.838 -0.067 RESID 120 (H): CA 56.833 56.833 56.642 0.191 RESID 120 (H): CB 28.064 28.064 31.731 -3.667 RESID 120 (H): H 7.164 7.164 7.713 -0.549 RESID 121 (N): N 119.903 119.903 119.144 0.759 RESID 121 (N): C 172.676 172.676 173.005 -0.329 RESID 121 (N): CA 48.856 48.856 50.637 -1.781 RESID 121 (N): CB 39.097 39.097 38.446 0.651 RESID 121 (N): H 7.343 7.343 7.306 0.037 RESID 123 (P): C 177.534 177.534 176.073 1.461 RESID 123 (P): CA 63.741 63.741 63.276 0.465 RESID 123 (P): CB 31.775 31.775 32.268 -0.493 RESID 124 (I): N 122.849 122.849 121.977 0.872 RESID 124 (I): C 176.283 176.283 174.821 1.462 RESID 124 (I): CA 58.730 58.730 57.203 1.527 RESID 124 (I): CB 37.233 37.233 37.920 -0.687 RESID 124 (I): H 8.169 8.169 8.657 -0.488 RESID 125 (P): C 176.868 176.868 177.700 -0.832 RESID 125 (P): CA 62.385 62.385 62.041 0.344 RESID 125 (P): CB 27.782 27.782 29.763 -1.981 RESID 126 (V): N 116.294 116.294 118.607 -2.313 RESID 126 (V): C 176.590 176.590 177.193 -0.603 RESID 126 (V): CA 65.363 65.363 65.713 -0.350 RESID 126 (V): CB 29.835 29.835 30.445 -0.610 RESID 126 (V): H 8.970 8.970 8.113 0.857 RESID 127 (G): N 106.447 106.447 108.842 -2.395 RESID 127 (G): C 174.703 174.703 175.753 -1.050 RESID 127 (G): CA 46.749 46.749 47.260 -0.511 RESID 127 (G): H 7.652 7.652 8.611 -0.959 RESID 128 (E): N 121.623 121.623 122.137 -0.514 RESID 128 (E): C 179.564 179.564 178.948 0.616 RESID 128 (E): CA 57.803 57.803 59.115 -1.312 RESID 128 (E): CB 28.431 28.431 29.437 -1.006 RESID 128 (E): H 7.487 7.487 7.512 -0.025 RESID 129 (I): N 121.512 121.512 120.335 1.177 RESID 129 (I): C 176.160 176.160 177.280 -1.120 RESID 129 (I): CA 64.812 64.812 64.991 -0.179 RESID 129 (I): CB 37.048 37.048 37.552 -0.504 RESID 129 (I): H 7.989 7.989 8.002 -0.013 RESID 130 (Y): N 117.173 117.173 119.470 -2.297 RESID 130 (Y): C 178.253 178.253 177.091 1.162 RESID 130 (Y): CA 55.781 55.781 59.818 -4.037 RESID 130 (Y): CB 35.821 35.821 37.794 -1.973 RESID 130 (Y): H 7.165 7.165 7.636 -0.471 RESID 131 (K): N 116.783 116.783 119.496 -2.713 RESID 131 (K): C 177.704 177.704 178.746 -1.042 RESID 131 (K): CA 59.987 59.987 59.701 0.286 RESID 131 (K): CB 31.065 31.065 32.094 -1.029 RESID 131 (K): H 7.893 7.893 7.770 0.123 RESID 132 (R): N 118.109 118.109 119.628 -1.519 RESID 132 (R): C 179.163 179.163 178.787 0.376 RESID 132 (R): CA 59.443 59.443 59.369 0.074 RESID 132 (R): CB 28.311 28.311 29.867 -1.556 RESID 132 (R): H 7.444 7.444 7.743 -0.299 RESID 133 (W): N 122.208 122.208 118.959 3.249 RESID 133 (W): C 178.412 178.412 179.065 -0.653 RESID 133 (W): CA 57.982 57.982 59.052 -1.070 RESID 133 (W): CB 28.473 28.473 28.447 0.026 RESID 133 (W): H 7.848 7.848 7.580 0.268 RESID 134 (I): N 119.377 119.377 120.038 -0.661 RESID 134 (I): C 178.229 178.229 178.309 -0.080 RESID 134 (I): CA 64.967 64.967 65.828 -0.861 RESID 134 (I): CB 36.899 36.899 37.518 -0.619 RESID 134 (I): H 8.366 8.366 7.934 0.432 RESID 135 (I): N 121.583 121.583 120.088 1.495 RESID 135 (I): C 178.458 178.458 177.996 0.462 RESID 135 (I): CA 65.759 65.759 65.686 0.074 RESID 135 (I): CB 36.560 36.560 37.668 -1.108 RESID 135 (I): H 8.721 8.721 8.121 0.600 RESID 136 (L): N 122.910 122.910 119.860 3.050 RESID 136 (L): C 180.667 180.667 179.306 1.361 RESID 136 (L): CA 58.390 58.390 58.071 0.320 RESID 136 (L): CB 40.278 40.278 41.281 -1.003 RESID 136 (L): H 8.195 8.195 8.279 -0.084 RESID 137 (G): N 108.295 108.295 107.121 1.174 RESID 137 (G): C 175.559 175.559 176.078 -0.519 RESID 137 (G): CA 47.061 47.061 47.070 -0.009 RESID 137 (G): H 8.105 8.105 7.982 0.123 RESID 138 (L): N 123.082 123.082 122.767 0.315 RESID 138 (L): C 178.850 178.850 178.675 0.175 RESID 138 (L): CA 57.568 57.568 57.742 -0.174 RESID 138 (L): CB 40.986 40.986 41.625 -0.639 RESID 138 (L): H 9.333 9.333 8.353 0.980 RESID 139 (N): N 117.938 117.938 117.897 0.041 RESID 139 (N): C 177.742 177.742 177.421 0.321 RESID 139 (N): CA 56.583 56.583 56.303 0.280 RESID 139 (N): CB 38.574 38.574 37.614 0.960 RESID 139 (N): H 8.607 8.607 8.482 0.125 RESID 140 (K): N 119.634 119.634 120.572 -0.938 RESID 140 (K): C 178.941 178.941 179.192 -0.251 RESID 140 (K): CA 59.532 59.532 59.382 0.150 RESID 140 (K): CB 31.590 31.590 32.337 -0.747 RESID 140 (K): H 7.489 7.489 7.570 -0.081 RESID 141 (I): N 120.495 120.495 120.362 0.133 RESID 141 (I): C 178.242 178.242 177.862 0.380 RESID 141 (I): CA 64.715 64.715 65.324 -0.609 RESID 141 (I): CB 37.361 37.361 37.836 -0.475 RESID 141 (I): H 7.820 7.820 7.988 -0.168 RESID 142 (V): N 118.963 118.963 118.972 -0.009 RESID 142 (V): C 178.837 178.837 177.910 0.927 RESID 142 (V): CA 65.102 65.102 65.851 -0.749 RESID 142 (V): CB 30.802 30.802 31.224 -0.421 RESID 142 (V): H 8.420 8.420 8.186 0.234 RESID 143 (R): N 118.110 118.110 119.760 -1.650 RESID 143 (R): C 177.905 177.905 177.939 -0.034 RESID 143 (R): CA 58.020 58.020 58.661 -0.641 RESID 143 (R): CB 29.103 29.103 30.330 -1.227 RESID 143 (R): H 7.513 7.513 8.063 -0.550 RESID 144 (M): N 118.063 118.063 117.585 0.478 RESID 144 (M): CA 57.002 57.002 57.172 -0.170 RESID 144 (M): CB 31.937 31.937 32.993 -1.056 RESID 144 (M): H 7.708 7.708 7.805 -0.097 RESID 150 (I): C 175.950 175.950 178.090 -2.140 RESID 150 (I): CA 54.937 54.937 64.070 -9.133 RESID 151 (L): N 121.739 121.739 117.630 4.109 RESID 151 (L): C 179.081 179.081 177.576 1.505 RESID 151 (L): CA 57.887 57.887 58.038 -0.151 RESID 151 (L): CB 40.276 40.276 41.443 -1.167 RESID 151 (L): H 8.088 8.088 8.010 0.078 RESID 152 (D): N 116.919 116.919 117.711 -0.792 RESID 152 (D): CA 54.733 54.733 53.217 1.516 RESID 152 (D): CB 37.577 37.577 41.815 -4.238 RESID 152 (D): H 8.280 8.280 7.925 0.355 RESID 154 (R): C 175.767 175.767 175.457 0.310 RESID 154 (R): CA 53.765 53.765 53.766 -0.001 RESID 154 (R): CB 31.828 31.828 33.587 -1.759 RESID 155 (Q): N 127.597 127.597 126.435 1.162 RESID 155 (Q): C 177.138 177.138 174.849 2.289 RESID 155 (Q): CA 55.402 55.402 55.930 -0.528 RESID 155 (Q): CB 26.369 26.369 29.454 -3.085 RESID 155 (Q): H 7.702 7.702 7.790 -0.088 RESID 156 (G): N 116.971 116.971 112.606 4.365 RESID 156 (G): C 173.487 173.487 175.020 -1.533 RESID 156 (G): CA 44.620 44.620 42.995 1.625 RESID 156 (G): H 9.766 9.766 8.465 1.301 RESID 157 (P): C 177.024 177.024 177.089 -0.065 RESID 157 (P): CA 65.236 65.236 64.647 0.589 RESID 158 (K): N 115.398 115.398 114.815 0.583 RESID 158 (K): C 175.647 175.647 175.894 -0.247 RESID 158 (K): CA 53.552 53.552 54.748 -1.196 RESID 158 (K): CB 31.288 31.288 32.611 -1.323 RESID 158 (K): H 8.449 8.449 7.902 0.547 RESID 159 (E): N 126.015 126.015 123.346 2.669 RESID 159 (E): C 174.613 174.613 174.935 -0.322 RESID 159 (E): CA 53.094 53.094 53.583 -0.489 RESID 159 (E): CB 30.960 30.960 30.235 0.725 RESID 159 (E): H 6.965 6.965 7.567 -0.602 RESID 160 (P): C 177.549 177.549 177.075 0.474 RESID 160 (P): CA 62.981 62.981 63.152 -0.171 RESID 160 (P): CB 31.569 31.569 32.129 -0.560 RESID 161 (F): N 128.330 128.330 125.661 2.669 RESID 161 (F): C 176.802 176.802 177.081 -0.279 RESID 161 (F): CA 62.509 62.509 62.379 0.130 RESID 161 (F): CB 38.425 38.425 39.784 -1.359 RESID 161 (F): H 9.365 9.365 9.135 0.230 RESID 162 (R): N 115.935 115.935 118.745 -2.810 RESID 162 (R): C 177.306 177.306 177.339 -0.033 RESID 162 (R): CA 59.309 59.309 59.565 -0.256 RESID 162 (R): CB 28.973 28.973 29.539 -0.566 RESID 162 (R): H 8.955 8.955 8.554 0.401 RESID 163 (D): N 119.341 119.341 119.228 0.113 RESID 163 (D): C 178.200 178.200 178.156 0.044 RESID 163 (D): CA 56.673 56.673 57.017 -0.344 RESID 163 (D): CB 39.404 39.404 40.584 -1.180 RESID 163 (D): H 6.915 6.915 7.731 -0.816 RESID 164 (Y): N 124.517 124.517 122.084 2.433 RESID 164 (Y): C 176.010 176.010 176.871 -0.861 RESID 164 (Y): CA 59.022 59.022 61.265 -2.243 RESID 164 (Y): CB 37.334 37.334 38.028 -0.694 RESID 164 (Y): H 7.449 7.449 7.601 -0.152 RESID 165 (V): N 120.308 120.308 118.993 1.315 RESID 165 (V): C 177.809 177.809 177.865 -0.056 RESID 165 (V): CA 66.119 66.119 66.773 -0.654 RESID 165 (V): CB 30.516 30.516 31.035 -0.519 RESID 165 (V): H 8.233 8.233 7.979 0.254 RESID 166 (D): N 118.556 118.556 119.348 -0.792 RESID 166 (D): C 178.967 178.967 178.666 0.301 RESID 166 (D): CA 57.397 57.397 57.455 -0.058 RESID 166 (D): CB 40.402 40.402 40.142 0.260 RESID 166 (D): H 7.477 7.477 7.777 -0.300 RESID 167 (R): N 119.305 119.305 120.301 -0.996 RESID 167 (R): C 179.130 179.130 178.478 0.652 RESID 167 (R): CA 59.632 59.632 59.342 0.290 RESID 167 (R): CB 29.301 29.301 30.265 -0.964 RESID 167 (R): H 7.763 7.763 7.860 -0.097 RESID 168 (F): N 124.615 124.615 120.929 3.686 RESID 168 (F): CA 61.879 61.879 61.748 0.131 RESID 168 (F): H 8.964 8.964 8.573 0.391 RESID 193 (N): C 175.073 175.073 173.891 1.182 RESID 193 (N): CA 52.412 52.412 52.724 -0.312 RESID 193 (N): CB 37.527 37.527 39.862 -2.335 RESID 194 (A): N 124.930 124.930 122.169 2.761 RESID 194 (A): C 175.707 175.707 176.383 -0.676 RESID 194 (A): CA 51.299 51.299 51.784 -0.485 RESID 194 (A): CB 17.885 17.885 19.545 -1.660 RESID 194 (A): H 7.170 7.170 7.468 -0.298 RESID 195 (N): N 119.594 119.594 118.993 0.601 RESID 195 (N): C 172.979 172.979 175.323 -2.344 RESID 195 (N): CA 50.967 50.967 52.033 -1.067 RESID 195 (N): CB 34.808 34.808 37.738 -2.930 RESID 195 (N): H 8.983 8.983 8.517 0.466 RESID 196 (P): C 178.957 178.957 178.163 0.794 RESID 196 (P): CA 66.313 66.313 66.043 0.270 RESID 196 (P): CB 31.188 31.188 31.789 -0.601 RESID 197 (D): N 115.874 115.874 117.267 -1.393 RESID 197 (D): C 179.114 179.114 178.102 1.012 RESID 197 (D): CA 56.882 56.882 56.353 0.529 RESID 197 (D): CB 40.320 40.320 40.631 -0.311 RESID 197 (D): H 7.625 7.625 9.174 -1.549 RESID 198 (C): N 116.924 116.924 119.266 -2.342 RESID 198 (C): C 176.465 176.465 176.126 0.339 RESID 198 (C): CA 63.169 63.169 61.793 1.376 RESID 198 (C): CB 27.167 27.167 28.234 -1.067 RESID 198 (C): H 8.464 8.464 7.890 0.574 RESID 199 (K): N 122.133 122.133 121.275 0.858 RESID 199 (K): C 178.115 178.115 178.282 -0.167 RESID 199 (K): CA 60.964 60.964 60.143 0.821 RESID 199 (K): CB 31.361 31.361 32.414 -1.053 RESID 199 (K): H 9.412 9.412 8.521 0.891 RESID 200 (T): N 113.262 113.262 112.628 0.634 RESID 200 (T): C 176.415 176.415 176.583 -0.168 RESID 200 (T): CA 66.219 66.219 65.610 0.609 RESID 200 (T): CB 68.297 68.297 68.652 -0.355 RESID 200 (T): H 7.494 7.494 7.675 -0.181 RESID 201 (I): N 122.732 122.732 121.161 1.571 RESID 201 (I): C 178.415 178.415 178.075 0.340 RESID 201 (I): CA 63.967 63.967 62.734 1.233 RESID 201 (I): CB 37.242 37.242 37.089 0.153 RESID 201 (I): H 6.728 6.728 7.129 -0.401 RESID 202 (L): N 119.251 119.251 120.724 -1.473 RESID 202 (L): C 180.658 180.658 179.163 1.495 RESID 202 (L): CA 57.064 57.064 57.872 -0.808 RESID 202 (L): CB 40.987 40.987 41.325 -0.339 RESID 202 (L): H 8.385 8.385 8.551 -0.166 RESID 203 (K): N 119.240 119.240 118.576 0.664 RESID 203 (K): C 178.347 178.347 177.093 1.254 RESID 203 (K): CA 58.297 58.297 57.949 0.348 RESID 203 (K): CB 30.704 30.704 32.538 -1.833 RESID 203 (K): H 8.395 8.395 8.462 -0.067 RESID 204 (A): N 120.584 120.584 121.082 -0.498 RESID 204 (A): C 178.811 178.811 177.587 1.224 RESID 204 (A): CA 52.939 52.939 51.771 1.168 RESID 204 (A): CB 17.462 17.462 19.313 -1.851 RESID 204 (A): H 7.115 7.115 7.420 -0.305 RESID 205 (L): N 118.684 118.684 120.261 -1.577 RESID 205 (L): C 178.468 178.468 177.479 0.989 RESID 205 (L): CA 55.890 55.890 54.112 1.778 RESID 205 (L): CB 41.404 41.404 42.802 -1.398 RESID 205 (L): H 7.352 7.352 7.184 0.168 RESID 206 (G): N 104.984 104.984 107.553 -2.569 RESID 206 (G): C 171.732 171.732 174.629 -2.897 RESID 206 (G): CA 43.912 43.912 44.377 -0.465 RESID 206 (G): H 7.381 7.381 8.368 -0.987 RESID 207 (P): C 178.227 178.227 177.662 0.565 RESID 207 (P): CA 63.017 63.017 63.807 -0.790 RESID 207 (P): CB 30.945 30.945 32.032 -1.087 RESID 208 (G): N 110.320 110.320 106.302 4.018 RESID 208 (G): C 174.622 174.622 173.549 1.073 RESID 208 (G): CA 44.911 44.911 44.166 0.745 RESID 208 (G): H 8.686 8.686 8.188 0.498 RESID 209 (A): N 123.707 123.707 123.735 -0.028 RESID 209 (A): C 177.737 177.737 177.650 0.087 RESID 209 (A): CA 52.003 52.003 52.503 -0.500 RESID 209 (A): CB 18.744 18.744 19.253 -0.510 RESID 209 (A): H 7.150 7.150 7.613 -0.463 RESID 210 (T): N 113.619 113.619 119.024 -5.405 RESID 210 (T): C 175.876 175.876 176.171 -0.295 RESID 210 (T): CA 60.024 60.024 61.050 -1.026 RESID 210 (T): CB 70.901 70.901 70.073 0.828 RESID 210 (T): H 8.527 8.527 7.800 0.727 RESID 211 (L): N 122.955 122.955 125.357 -2.402 RESID 211 (L): C 179.156 179.156 178.997 0.159 RESID 211 (L): CA 57.708 57.708 58.796 -1.088 RESID 211 (L): CB 40.105 40.105 41.610 -1.505 RESID 211 (L): H 8.744 8.744 8.723 0.021 RESID 212 (E): N 117.895 117.895 119.377 -1.482 RESID 212 (E): C 179.562 179.562 178.650 0.912 RESID 212 (E): CA 59.890 59.890 59.835 0.055 RESID 212 (E): CB 28.175 28.175 29.182 -1.007 RESID 212 (E): H 8.475 8.475 8.852 -0.377 RESID 213 (E): N 120.952 120.952 118.881 2.071 RESID 213 (E): C 180.145 180.145 179.133 1.012 RESID 213 (E): CA 58.972 58.972 59.260 -0.288 RESID 213 (E): CB 28.702 28.702 29.381 -0.679 RESID 213 (E): H 7.697 7.697 7.451 0.246 RESID 214 (M): N 120.336 120.336 119.055 1.281 RESID 214 (M): C 177.479 177.479 178.388 -0.909 RESID 214 (M): CA 59.799 59.799 59.730 0.069 RESID 214 (M): CB 32.189 32.189 32.657 -0.468 RESID 214 (M): H 8.425 8.425 8.431 -0.006 RESID 215 (M): N 117.288 117.288 119.624 -2.336 RESID 215 (M): C 179.727 179.727 178.196 1.531 RESID 215 (M): CA 58.940 58.940 58.273 0.667 RESID 215 (M): CB 31.779 31.779 32.004 -0.225 RESID 215 (M): H 8.724 8.724 8.384 0.340 RESID 216 (T): N 117.071 117.071 115.548 1.523 RESID 216 (T): C 176.723 176.723 177.122 -0.399 RESID 216 (T): CA 66.075 66.075 66.183 -0.108 RESID 216 (T): CB 68.086 68.086 68.703 -0.617 RESID 216 (T): H 8.249 8.249 7.999 0.250 RESID 217 (A): N 123.326 123.326 124.385 -1.059 RESID 217 (A): C 179.598 179.598 178.555 1.043 RESID 217 (A): CA 54.428 54.428 54.437 -0.009 RESID 217 (A): CB 18.026 18.026 18.433 -0.407 RESID 217 (A): H 7.888 7.888 8.074 -0.186 RESID 218 (C): N 111.345 111.345 116.362 -5.017 RESID 218 (C): C 175.569 175.569 174.156 1.413 RESID 218 (C): CA 59.945 59.945 58.531 1.415 RESID 218 (C): CB 27.627 27.627 27.913 -0.286 RESID 218 (C): H 7.323 7.323 7.654 -0.331 RESID 219 (Q): N 122.489 122.489 121.666 0.823 RESID 219 (Q): C 176.515 176.515 176.331 0.184 RESID 219 (Q): CA 57.867 57.867 57.395 0.471 RESID 219 (Q): CB 27.685 27.685 28.880 -1.195 RESID 219 (Q): H 7.449 7.449 7.449 -0.001 RESID 220 (G): N 109.961 109.961 114.198 -4.237 RESID 220 (G): C 174.537 174.537 174.056 0.481 RESID 220 (G): CA 44.908 44.908 45.457 -0.549 RESID 220 (G): H 8.537 8.537 8.720 -0.183 N HA C CA CB H RESID 3 (V): 3.206 ----- -0.159 -1.132 -1.408 -0.054 RESID 4 (Q): -0.284 ----- 1.197 0.114 -0.742 -0.037 RESID 5 (N): 1.432 ----- -0.340 -2.598 -1.530 -0.044 RESID 6 (L): -3.870 ----- 0.362 -0.264 -0.959 -0.628 RESID 7 (Q): 0.258 ----- -0.032 -0.053 -0.746 -0.829 RESID 8 (G): 2.224 ----- 0.104 -0.166 ----- 0.457 RESID 9 (Q): 1.163 ----- -0.406 -1.276 -0.494 -0.174 RESID 10 (M): -1.719 ----- 0.073 -0.663 -0.663 -0.175 RESID 11 (V): -4.093 ----- 0.187 0.322 -1.824 0.027 RESID 12 (H): -1.855 ----- ----- 1.064 1.139 0.170 RESID 13 (Q): -0.791 ----- -0.325 -0.587 0.543 0.061 RESID 14 (A): -3.080 ----- 0.020 -0.690 -1.613 -0.230 RESID 15 (I): -1.340 ----- -1.668 -0.545 -0.558 -0.240 RESID 16 (S): 0.236 ----- -0.056 -1.570 -0.398 0.188 RESID 17 (P): ----- ----- 1.155 -0.387 -0.591 ----- RESID 18 (R): -0.160 ----- 0.854 -0.160 0.017 -0.948 RESID 19 (T): 4.411 ----- -0.872 0.409 -0.918 0.363 RESID 20 (L): -2.306 ----- -0.025 -0.431 -1.462 -0.543 RESID 21 (N): -1.189 ----- -0.334 -0.286 -0.173 0.125 RESID 22 (A): -1.215 ----- ----- -0.704 -0.780 -0.328 RESID 23 (W): ----- ----- -2.116 -1.823 ----- ----- RESID 24 (V): -1.020 ----- 0.396 1.366 -0.569 -0.032 RESID 25 (K): -2.173 ----- -0.288 -0.374 -1.299 0.060 RESID 26 (V): ----- ----- -0.511 -1.029 ----- ----- RESID 27 (V): 1.184 ----- 1.194 -0.754 ----- -0.177 RESID 28 (E): 1.259 ----- -0.963 -0.527 -0.392 0.550 RESID 29 (E): -2.016 ----- -0.105 -0.018 -0.401 -0.048 RESID 30 (K): -3.655 ----- 1.034 0.836 1.421 0.029 RESID 31 (A): -0.040 ----- -2.866 -1.789 -1.847 0.391 RESID 32 (F): -2.997 ----- 0.112 1.417 -1.394 -1.178 RESID 33 (S): -4.206 ----- -0.868 -0.765 -0.660 -0.460 RESID 34 (P): ----- ----- 0.121 0.306 -1.036 ----- RESID 35 (E): -1.568 ----- -1.157 -0.641 -0.333 -0.274 RESID 36 (V): -2.089 ----- -1.188 -1.372 -1.022 0.274 RESID 37 (I): -1.099 ----- 0.293 0.866 -1.098 -0.165 RESID 38 (P): ----- ----- 1.146 -0.942 -1.892 ----- RESID 39 (M): -0.253 ----- -1.025 0.488 -0.483 -0.525 RESID 40 (F): -0.045 ----- 1.736 0.049 -1.034 -0.223 RESID 41 (S): -0.614 ----- 0.040 0.798 ----- 0.251 RESID 42 (A): -0.728 ----- 0.234 -0.234 -1.506 0.203 RESID 43 (L): ----- ----- -1.839 -1.330 ----- ----- RESID 44 (S): -3.091 ----- 1.466 -0.967 -0.057 -0.442 RESID 45 (E): 4.431 ----- 1.116 0.346 -1.292 -0.013 RESID 46 (G): 4.715 ----- 0.067 0.548 ----- 0.810 RESID 47 (A): -4.331 ----- 1.202 0.713 -0.043 -0.011 RESID 48 (T): -6.335 ----- 0.090 -0.230 0.121 0.632 RESID 49 (P): ----- ----- -1.592 0.440 -1.849 ----- RESID 50 (Q): -0.968 ----- 1.089 0.688 0.103 0.225 RESID 51 (D): 0.143 ----- -0.865 -0.113 0.137 0.183 RESID 52 (L): 0.689 ----- -0.159 -0.482 -2.406 -0.293 RESID 53 (N): 1.399 ----- 0.541 -0.032 -1.763 0.230 RESID 54 (T): 2.371 ----- 0.242 -0.133 -1.039 0.338 RESID 55 (M): 0.647 ----- 0.361 1.984 0.201 -0.088 RESID 56 (L): 1.414 ----- -0.551 0.413 -1.236 0.510 RESID 57 (N): -1.282 ----- -0.814 -1.150 -0.719 -0.211 RESID 58 (T): -3.854 ----- -0.724 -2.166 -0.275 -0.271 RESID 59 (V): 4.764 ----- -0.659 2.471 -0.370 -0.175 RESID 60 (G): 2.222 ----- -0.734 -2.229 ----- 0.771 RESID 61 (G): 0.571 ----- -1.355 -0.895 ----- -0.048 RESID 62 (H): -3.064 ----- ----- 0.276 -0.013 0.667 RESID 63 (Q): -4.664 ----- 1.113 0.549 -1.454 0.284 RESID 64 (A): 0.258 ----- 1.493 -0.093 -1.240 0.183 RESID 65 (A): 0.450 ----- -0.007 -0.565 -1.023 -0.203 RESID 66 (M): -3.089 ----- 1.298 -1.904 -2.237 -0.116 RESID 67 (Q): 1.408 ----- 0.143 -0.627 -1.664 0.069 RESID 68 (M): -0.353 ----- 1.320 0.892 -0.453 -0.089 RESID 69 (L): 2.154 ----- -0.007 -0.287 -0.887 -0.111 RESID 70 (K): 0.429 ----- -0.415 -0.371 -1.020 -0.038 RESID 71 (E): 0.994 ----- 0.246 -0.575 -1.085 0.177 RESID 72 (T): 1.250 ----- -0.431 -0.213 -0.459 0.090 RESID 73 (I): 0.246 ----- -0.766 -0.183 -0.858 -0.360 RESID 74 (N): -1.130 ----- 1.221 -0.880 -1.360 -0.425 RESID 75 (E): 2.479 ----- 0.520 -0.404 -0.857 -0.001 RESID 76 (E): 1.925 ----- 0.939 -0.662 -2.268 -0.079 RESID 77 (A): 3.001 ----- -0.693 -0.452 -1.333 0.308 RESID 78 (A): -0.636 ----- 2.006 -0.757 -1.475 -0.235 RESID 79 (E): 1.688 ----- 0.356 -0.589 -1.398 0.051 RESID 80 (W): 0.135 ----- 1.553 1.056 -0.784 -0.237 RESID 81 (D): 0.631 ----- 0.193 0.184 -1.421 0.031 RESID 82 (R): 2.328 ----- -0.267 0.767 -0.470 0.409 RESID 83 (L): -1.062 ----- 0.098 -1.045 -1.026 -0.295 RESID 84 (H): 0.955 ----- ----- -0.077 -2.193 -0.266 RESID 85 (P): ----- ----- 0.221 0.352 -1.298 ----- RESID 86 (V): 1.732 ----- 0.732 -0.796 -0.444 -0.031 RESID 87 (H): -1.190 ----- ----- -0.329 -1.040 -0.026 RESID 88 (A): -0.784 ----- -0.312 -0.834 -1.075 -0.215 RESID 89 (G): 0.686 ----- -1.767 -0.344 ----- -0.218 RESID 90 (P): ----- ----- 0.978 0.099 -1.076 ----- RESID 91 (I): 0.100 ----- -0.318 -0.009 -0.170 0.048 RESID 92 (A): 0.211 ----- -1.889 -0.856 -1.479 -0.090 RESID 93 (P): ----- ----- 1.014 -0.930 -1.243 ----- RESID 94 (G): 8.408 ----- 0.525 0.051 ----- 0.501 RESID 95 (Q): 1.349 ----- 0.000 0.304 -2.469 -0.102 RESID 96 (M): 3.646 ----- 0.543 0.576 0.005 0.162 RESID 97 (R): -0.255 ----- -1.198 -1.476 -2.279 0.119 RESID 98 (E): -2.518 ----- -0.476 -0.541 -0.226 -0.192 RESID 99 (P): ----- ----- 0.293 0.327 ----- ----- RESID 100 (R): 0.569 ----- 0.084 -1.791 -2.304 1.110 RESID 101 (G): 8.318 ----- 0.080 0.342 ----- 2.286 RESID 102 (S): -0.309 ----- 1.049 -0.246 -1.244 0.744 RESID 103 (D): 0.231 ----- 1.622 -0.777 0.216 -0.059 RESID 104 (I): 7.058 ----- -3.810 1.250 -1.713 -0.079 RESID 105 (A): -5.670 ----- -0.331 -1.474 -1.548 -0.648 RESID 106 (G): -4.048 ----- -1.791 -1.059 ----- -0.489 RESID 107 (T): -0.144 ----- 1.133 -0.844 -0.802 0.369 RESID 108 (T): -4.941 ----- -0.843 -0.702 -0.723 -0.489 RESID 109 (S): -3.607 ----- 0.696 -3.514 0.799 -0.835 RESID 110 (T): -1.137 ----- 0.032 -1.285 0.495 0.604 RESID 111 (L): -0.046 ----- -0.872 -0.781 -1.008 0.079 RESID 112 (Q): -1.481 ----- 1.270 -0.489 -1.027 -0.671 RESID 113 (E): 1.912 ----- -1.384 -0.564 -0.688 -0.059 RESID 114 (Q): -1.430 ----- -0.554 0.177 -2.003 -0.291 RESID 115 (I): -1.618 ----- 1.401 0.158 -0.368 -0.097 RESID 116 (G): 3.113 ----- 0.491 -0.061 ----- -0.020 RESID 117 (W): 0.895 ----- 0.718 2.903 -2.631 0.392 RESID 118 (M): -1.424 ----- 0.048 1.472 1.434 0.063 RESID 119 (T): -3.450 ----- -0.817 -1.034 0.089 0.014 RESID 120 (H): -0.067 ----- ----- 0.191 -3.667 -0.549 RESID 121 (N): 0.759 ----- -0.329 -1.781 0.651 0.037 RESID 123 (P): ----- ----- 1.461 0.465 -0.493 ----- RESID 124 (I): 0.872 ----- 1.462 1.527 -0.687 -0.488 RESID 125 (P): ----- ----- -0.832 0.344 -1.981 ----- RESID 126 (V): -2.313 ----- -0.603 -0.350 -0.610 0.857 RESID 127 (G): -2.395 ----- -1.050 -0.511 ----- -0.959 RESID 128 (E): -0.514 ----- 0.616 -1.312 -1.006 -0.025 RESID 129 (I): 1.177 ----- -1.120 -0.179 -0.504 -0.013 RESID 130 (Y): -2.297 ----- 1.162 -4.037 -1.973 -0.471 RESID 131 (K): -2.713 ----- -1.042 0.286 -1.029 0.123 RESID 132 (R): -1.519 ----- 0.376 0.074 -1.556 -0.299 RESID 133 (W): 3.249 ----- -0.653 -1.070 0.026 0.268 RESID 134 (I): -0.661 ----- -0.080 -0.861 -0.619 0.432 RESID 135 (I): 1.495 ----- 0.462 0.074 -1.108 0.600 RESID 136 (L): 3.050 ----- 1.361 0.320 -1.003 -0.084 RESID 137 (G): 1.174 ----- -0.519 -0.009 ----- 0.123 RESID 138 (L): 0.315 ----- 0.175 -0.174 -0.639 0.980 RESID 139 (N): 0.041 ----- 0.321 0.280 0.960 0.125 RESID 140 (K): -0.938 ----- -0.251 0.150 -0.747 -0.081 RESID 141 (I): 0.133 ----- 0.380 -0.609 -0.475 -0.168 RESID 142 (V): -0.009 ----- 0.927 -0.749 -0.421 0.234 RESID 143 (R): -1.650 ----- -0.034 -0.641 -1.227 -0.550 RESID 144 (M): 0.478 ----- ----- -0.170 -1.056 -0.097 RESID 150 (I): ----- ----- -2.140 -9.133 ----- ----- RESID 151 (L): 4.109 ----- 1.505 -0.151 -1.167 0.078 RESID 152 (D): -0.792 ----- ----- 1.516 -4.238 0.355 RESID 154 (R): ----- ----- 0.310 -0.001 -1.759 ----- RESID 155 (Q): 1.162 ----- 2.289 -0.528 -3.085 -0.088 RESID 156 (G): 4.365 ----- -1.533 1.625 ----- 1.301 RESID 157 (P): ----- ----- -0.065 0.589 ----- ----- RESID 158 (K): 0.583 ----- -0.247 -1.196 -1.323 0.547 RESID 159 (E): 2.669 ----- -0.322 -0.489 0.725 -0.602 RESID 160 (P): ----- ----- 0.474 -0.171 -0.560 ----- RESID 161 (F): 2.669 ----- -0.279 0.130 -1.359 0.230 RESID 162 (R): -2.810 ----- -0.033 -0.256 -0.566 0.401 RESID 163 (D): 0.113 ----- 0.044 -0.344 -1.180 -0.816 RESID 164 (Y): 2.433 ----- -0.861 -2.243 -0.694 -0.152 RESID 165 (V): 1.315 ----- -0.056 -0.654 -0.519 0.254 RESID 166 (D): -0.792 ----- 0.301 -0.058 0.260 -0.300 RESID 167 (R): -0.996 ----- 0.652 0.290 -0.964 -0.097 RESID 168 (F): 3.686 ----- ----- 0.131 ----- 0.391 RESID 193 (N): ----- ----- 1.182 -0.312 -2.335 ----- RESID 194 (A): 2.761 ----- -0.676 -0.485 -1.660 -0.298 RESID 195 (N): 0.601 ----- -2.344 -1.067 -2.930 0.466 RESID 196 (P): ----- ----- 0.794 0.270 -0.601 ----- RESID 197 (D): -1.393 ----- 1.012 0.529 -0.311 -1.549 RESID 198 (C): -2.342 ----- 0.339 1.376 -1.067 0.574 RESID 199 (K): 0.858 ----- -0.167 0.821 -1.053 0.891 RESID 200 (T): 0.634 ----- -0.168 0.609 -0.355 -0.181 RESID 201 (I): 1.571 ----- 0.340 1.233 0.153 -0.401 RESID 202 (L): -1.473 ----- 1.495 -0.808 -0.339 -0.166 RESID 203 (K): 0.664 ----- 1.254 0.348 -1.833 -0.067 RESID 204 (A): -0.498 ----- 1.224 1.168 -1.851 -0.305 RESID 205 (L): -1.577 ----- 0.989 1.778 -1.398 0.168 RESID 206 (G): -2.569 ----- -2.897 -0.465 ----- -0.987 RESID 207 (P): ----- ----- 0.565 -0.790 -1.087 ----- RESID 208 (G): 4.018 ----- 1.073 0.745 ----- 0.498 RESID 209 (A): -0.028 ----- 0.087 -0.500 -0.510 -0.463 RESID 210 (T): -5.405 ----- -0.295 -1.026 0.828 0.727 RESID 211 (L): -2.402 ----- 0.159 -1.088 -1.505 0.021 RESID 212 (E): -1.482 ----- 0.912 0.055 -1.007 -0.377 RESID 213 (E): 2.071 ----- 1.012 -0.288 -0.679 0.246 RESID 214 (M): 1.281 ----- -0.909 0.069 -0.468 -0.006 RESID 215 (M): -2.336 ----- 1.531 0.667 -0.225 0.340 RESID 216 (T): 1.523 ----- -0.399 -0.108 -0.617 0.250 RESID 217 (A): -1.059 ----- 1.043 -0.009 -0.407 -0.186 RESID 218 (C): -5.017 ----- 1.413 1.415 -0.286 -0.331 RESID 219 (Q): 0.823 ----- 0.184 0.471 -1.195 -0.001 RESID 220 (G): -4.237 ----- 0.481 -0.549 ----- -0.183 DATA CS_STAT_INFO N RMS: 2.498 ppm Count: 168 Average Difference: 0.061 +/- 2.505 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.996 ppm Count: 179 Average Difference: -0.055 +/- 0.997 ppm DATA CS_STAT_INFO CA RMS: 1.174 ppm Count: 188 Average Difference: 0.264 +/- 1.147 ppm DATA CS_STAT_INFO CB RMS: 1.293 ppm Count: 164 Average Difference: 0.929 +/- 0.902 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 168 Average Difference: -0.005 +/- 0.463 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 118.269 3.528 RESID 2 (I): C 175.076 175.076 174.385 0.691 RESID 2 (I): CA 60.065 60.065 58.596 1.469 RESID 2 (I): CB 36.922 36.922 39.832 -2.910 RESID 2 (I): H 8.833 8.833 8.089 0.744 RESID 3 (V): N 123.386 123.386 124.165 -0.779 RESID 3 (V): C 173.600 173.600 173.993 -0.393 RESID 3 (V): CA 58.889 58.889 60.309 -1.420 RESID 3 (V): CB 34.329 34.329 36.389 -2.059 RESID 3 (V): H 8.866 8.866 8.912 -0.046 RESID 4 (Q): N 122.509 122.509 122.077 0.432 RESID 4 (Q): C 176.878 176.878 176.141 0.737 RESID 4 (Q): CA 54.598 54.598 54.492 0.106 RESID 4 (Q): CB 29.830 29.830 30.493 -0.663 RESID 4 (Q): H 8.295 8.295 8.493 -0.198 RESID 5 (N): N 124.919 124.919 123.111 1.808 RESID 5 (N): C 177.265 177.265 177.311 -0.046 RESID 5 (N): CA 50.735 50.735 53.451 -2.716 RESID 5 (N): CB 38.044 38.044 38.947 -0.903 RESID 5 (N): H 8.826 8.826 8.918 -0.092 RESID 6 (L): N 119.054 119.054 123.020 -3.966 RESID 6 (L): C 178.117 178.117 177.077 1.040 RESID 6 (L): CA 57.091 57.091 57.444 -0.353 RESID 6 (L): CB 40.486 40.486 41.508 -1.022 RESID 6 (L): H 8.122 8.122 8.668 -0.546 RESID 7 (Q): N 116.418 116.418 117.004 -0.586 RESID 7 (Q): C 176.219 176.219 176.205 0.014 RESID 7 (Q): CA 55.744 55.744 55.635 0.109 RESID 7 (Q): CB 27.704 27.704 28.335 -0.631 RESID 7 (Q): H 7.508 7.508 7.923 -0.415 RESID 8 (G): N 108.195 108.195 106.142 2.053 RESID 8 (G): C 174.173 174.173 173.572 0.601 RESID 8 (G): CA 44.989 44.989 44.951 0.038 RESID 8 (G): H 8.030 8.030 7.701 0.329 RESID 9 (Q): N 120.479 120.479 119.474 1.005 RESID 9 (Q): C 175.131 175.131 175.363 -0.232 RESID 9 (Q): CA 53.889 53.889 55.267 -1.379 RESID 9 (Q): CB 28.735 28.735 29.582 -0.847 RESID 9 (Q): H 7.856 7.856 8.003 -0.147 RESID 10 (M): N 121.290 121.290 124.323 -3.033 RESID 10 (M): C 175.928 175.928 175.671 0.257 RESID 10 (M): CA 53.759 53.759 55.439 -1.680 RESID 10 (M): CB 30.347 30.347 31.697 -1.350 RESID 10 (M): H 8.403 8.403 8.538 -0.135 RESID 11 (V): N 120.364 120.364 121.488 -1.124 RESID 11 (V): C 174.208 174.208 173.728 0.480 RESID 11 (V): CA 59.235 59.235 58.572 0.664 RESID 11 (V): CB 34.606 34.606 36.648 -2.042 RESID 11 (V): H 9.036 9.036 8.759 0.277 RESID 12 (H): N 121.877 121.877 123.564 -1.687 RESID 12 (H): CA 56.827 56.827 56.462 0.365 RESID 12 (H): CB 31.713 31.713 30.649 1.064 RESID 12 (H): H 8.642 8.642 8.692 -0.050 RESID 13 (Q): N 126.102 126.102 126.766 -0.664 RESID 13 (Q): C 173.703 173.703 174.353 -0.650 RESID 13 (Q): CA 53.626 53.626 54.339 -0.713 RESID 13 (Q): CB 31.524 31.524 30.928 0.596 RESID 13 (Q): H 7.905 7.905 7.962 -0.057 RESID 14 (A): N 125.798 125.798 126.302 -0.504 RESID 14 (A): C 178.115 178.115 177.872 0.243 RESID 14 (A): CA 51.739 51.739 52.269 -0.530 RESID 14 (A): CB 18.009 18.009 19.603 -1.594 RESID 14 (A): H 8.248 8.248 8.404 -0.156 RESID 15 (I): N 121.853 121.853 122.439 -0.586 RESID 15 (I): C 174.670 174.670 176.800 -2.130 RESID 15 (I): CA 61.604 61.604 61.092 0.512 RESID 15 (I): CB 37.613 37.613 37.355 0.258 RESID 15 (I): H 8.207 8.207 8.510 -0.303 RESID 16 (S): N 123.681 123.681 123.450 0.231 RESID 16 (S): C 174.298 174.298 174.190 0.108 RESID 16 (S): CA 55.823 55.823 57.380 -1.557 RESID 16 (S): CB 63.057 63.057 63.660 -0.603 RESID 16 (S): H 8.391 8.391 8.439 -0.048 RESID 17 (P): C 178.827 178.827 178.286 0.541 RESID 17 (P): CA 65.038 65.038 65.441 -0.403 RESID 17 (P): CB 31.142 31.142 31.862 -0.720 RESID 18 (R): N 116.467 116.467 117.248 -0.781 RESID 18 (R): C 179.351 179.351 178.652 0.699 RESID 18 (R): CA 58.853 58.853 59.877 -1.024 RESID 18 (R): CB 28.926 28.926 29.852 -0.926 RESID 18 (R): H 7.914 7.914 8.642 -0.728 RESID 19 (T): N 119.838 119.838 118.545 1.293 RESID 19 (T): C 175.796 175.796 176.456 -0.660 RESID 19 (T): CA 65.919 65.919 66.550 -0.631 RESID 19 (T): CB 67.762 67.762 68.621 -0.859 RESID 19 (T): H 7.620 7.620 7.338 0.282 RESID 20 (L): N 121.383 121.383 122.827 -1.444 RESID 20 (L): C 178.591 178.591 178.398 0.193 RESID 20 (L): CA 57.802 57.802 58.319 -0.517 RESID 20 (L): CB 40.426 40.426 41.885 -1.459 RESID 20 (L): H 7.963 7.963 8.491 -0.528 RESID 21 (N): N 116.284 116.284 117.633 -1.349 RESID 21 (N): C 177.526 177.526 177.647 -0.121 RESID 21 (N): CA 55.679 55.679 55.936 -0.257 RESID 21 (N): CB 37.657 37.657 38.148 -0.491 RESID 21 (N): H 8.518 8.518 8.342 0.176 RESID 22 (A): N 122.464 122.464 123.400 -0.936 RESID 22 (A): CA 54.486 54.486 55.189 -0.703 RESID 22 (A): CB 17.409 17.409 18.139 -0.730 RESID 22 (A): H 7.686 7.686 7.948 -0.262 RESID 23 (W): C 175.906 175.906 178.085 -2.179 RESID 23 (W): CA 58.118 58.118 59.984 -1.866 RESID 24 (V): N 118.364 118.364 119.482 -1.118 RESID 24 (V): C 178.306 178.306 177.468 0.838 RESID 24 (V): CA 66.121 66.121 65.787 0.334 RESID 24 (V): CB 30.675 30.675 31.800 -1.125 RESID 24 (V): H 8.211 8.211 8.202 0.009 RESID 25 (K): N 118.058 118.058 120.507 -2.449 RESID 25 (K): C 178.704 178.704 178.509 0.195 RESID 25 (K): CA 58.386 58.386 58.312 0.074 RESID 25 (K): CB 30.792 30.792 31.766 -0.974 RESID 25 (K): H 7.664 7.664 7.535 0.129 RESID 26 (V): C 177.469 177.469 177.933 -0.464 RESID 26 (V): CA 65.601 65.601 66.842 -1.241 RESID 27 (V): N 120.450 120.450 119.052 1.398 RESID 27 (V): C 179.017 179.017 177.742 1.275 RESID 27 (V): CA 65.332 65.332 66.240 -0.908 RESID 27 (V): H 7.267 7.267 7.342 -0.075 RESID 28 (E): N 120.013 120.013 118.953 1.060 RESID 28 (E): C 178.548 178.548 179.302 -0.754 RESID 28 (E): CA 58.829 58.829 59.439 -0.610 RESID 28 (E): CB 28.996 28.996 29.574 -0.578 RESID 28 (E): H 8.152 8.152 7.546 0.606 RESID 29 (E): N 116.341 116.341 117.812 -1.471 RESID 29 (E): C 178.425 178.425 178.591 -0.166 RESID 29 (E): CA 58.074 58.074 57.787 0.287 RESID 29 (E): CB 29.963 29.963 30.294 -0.331 RESID 29 (E): H 8.016 8.016 8.061 -0.045 RESID 30 (K): N 115.917 115.917 119.704 -3.787 RESID 30 (K): C 176.723 176.723 175.695 1.028 RESID 30 (K): CA 54.979 54.979 53.970 1.009 RESID 30 (K): CB 31.428 31.428 30.034 1.394 RESID 30 (K): H 8.305 8.305 8.283 0.022 RESID 31 (A): N 123.568 123.568 123.699 -0.131 RESID 31 (A): C 174.002 174.002 176.891 -2.889 RESID 31 (A): CA 52.659 52.659 54.474 -1.815 RESID 31 (A): CB 16.561 16.561 18.387 -1.826 RESID 31 (A): H 7.776 7.776 7.385 0.391 RESID 32 (F): N 113.734 113.734 116.644 -2.910 RESID 32 (F): C 174.655 174.655 175.667 -1.012 RESID 32 (F): CA 57.609 57.609 56.062 1.547 RESID 32 (F): CB 36.684 36.684 38.558 -1.874 RESID 32 (F): H 7.165 7.165 8.173 -1.008 RESID 33 (S): N 114.771 114.771 118.209 -3.438 RESID 33 (S): C 173.330 173.330 174.570 -1.240 RESID 33 (S): CA 56.575 56.575 55.713 0.862 RESID 33 (S): CB 62.710 62.710 63.871 -1.161 RESID 33 (S): H 7.103 7.103 7.687 -0.584 RESID 34 (P): C 178.587 178.587 178.008 0.579 RESID 34 (P): CA 65.758 65.758 65.220 0.538 RESID 34 (P): CB 30.853 30.853 31.685 -0.832 RESID 35 (E): N 116.146 116.146 117.676 -1.530 RESID 35 (E): C 177.344 177.344 178.642 -1.298 RESID 35 (E): CA 58.325 58.325 58.673 -0.348 RESID 35 (E): CB 28.896 28.896 28.908 -0.012 RESID 35 (E): H 8.524 8.524 7.812 0.712 RESID 36 (V): N 117.234 117.234 119.901 -2.667 RESID 36 (V): C 176.812 176.812 177.715 -0.903 RESID 36 (V): CA 64.662 64.662 66.091 -1.429 RESID 36 (V): CB 30.815 30.815 31.669 -0.854 RESID 36 (V): H 8.182 8.182 7.936 0.246 RESID 37 (I): N 119.576 119.576 120.420 -0.844 RESID 37 (I): C 175.364 175.364 174.950 0.414 RESID 37 (I): CA 67.294 67.294 67.095 0.199 RESID 37 (I): CB 34.073 34.073 35.529 -1.456 RESID 37 (I): H 7.438 7.438 7.506 -0.068 RESID 38 (P): C 180.208 180.208 178.913 1.295 RESID 38 (P): CA 64.949 64.949 66.015 -1.066 RESID 38 (P): CB 29.647 29.647 31.376 -1.729 RESID 39 (M): N 116.366 116.366 116.948 -0.582 RESID 39 (M): C 177.328 177.328 178.507 -1.179 RESID 39 (M): CA 57.774 57.774 57.680 0.094 RESID 39 (M): CB 31.107 31.107 31.826 -0.719 RESID 39 (M): H 7.018 7.018 7.563 -0.545 RESID 40 (F): N 120.980 120.980 121.153 -0.173 RESID 40 (F): C 178.739 178.739 177.587 1.152 RESID 40 (F): CA 61.458 61.458 61.461 -0.003 RESID 40 (F): CB 37.615 37.615 38.773 -1.158 RESID 40 (F): H 8.748 8.748 9.010 -0.262 RESID 41 (S): N 114.837 114.837 114.902 -0.065 RESID 41 (S): C 175.784 175.784 176.409 -0.625 RESID 41 (S): CA 61.979 61.979 61.431 0.548 RESID 41 (S): H 8.327 8.327 8.063 0.264 RESID 42 (A): N 122.409 122.409 124.001 -1.592 RESID 42 (A): C 180.423 180.423 180.363 0.060 RESID 42 (A): CA 54.191 54.191 54.680 -0.489 RESID 42 (A): CB 17.418 17.418 18.641 -1.223 RESID 42 (A): H 7.703 7.703 7.511 0.192 RESID 43 (L): C 176.663 176.663 178.211 -1.548 RESID 43 (L): CA 55.701 55.701 56.852 -1.151 RESID 44 (S): N 109.630 109.630 112.189 -2.559 RESID 44 (S): C 174.789 174.789 173.365 1.424 RESID 44 (S): CA 57.060 57.060 57.274 -0.214 RESID 44 (S): CB 62.801 62.801 62.277 0.524 RESID 44 (S): H 7.083 7.083 7.501 -0.418 RESID 45 (E): N 125.573 125.573 122.608 2.965 RESID 45 (E): C 178.209 178.209 177.780 0.429 RESID 45 (E): CA 57.828 57.828 57.691 0.137 RESID 45 (E): CB 28.286 28.286 29.607 -1.321 RESID 45 (E): H 7.005 7.005 7.150 -0.145 RESID 46 (G): N 115.883 115.883 112.222 3.661 RESID 46 (G): C 174.335 174.335 173.730 0.605 RESID 46 (G): CA 45.438 45.438 45.246 0.192 RESID 46 (G): H 9.218 9.218 8.553 0.665 RESID 47 (A): N 120.289 120.289 124.799 -4.510 RESID 47 (A): C 178.457 178.457 177.203 1.254 RESID 47 (A): CA 52.699 52.699 52.042 0.657 RESID 47 (A): CB 19.300 19.300 19.452 -0.152 RESID 47 (A): H 7.425 7.425 7.482 -0.057 RESID 48 (T): N 109.456 109.456 115.997 -6.541 RESID 48 (T): C 174.625 174.625 174.754 -0.129 RESID 48 (T): CA 59.497 59.497 60.224 -0.727 RESID 48 (T): CB 68.913 68.913 68.493 0.420 RESID 48 (T): H 8.714 8.714 8.045 0.669 RESID 49 (P): C 176.943 176.943 178.529 -1.586 RESID 49 (P): CA 66.751 66.751 66.315 0.436 RESID 49 (P): CB 29.736 29.736 31.682 -1.946 RESID 50 (Q): N 116.430 116.430 117.159 -0.729 RESID 50 (Q): C 178.919 178.919 177.911 1.008 RESID 50 (Q): CA 59.693 59.693 58.990 0.702 RESID 50 (Q): CB 28.084 28.084 28.025 0.059 RESID 50 (Q): H 8.343 8.343 8.223 0.120 RESID 51 (D): N 120.777 120.777 120.531 0.246 RESID 51 (D): C 178.224 178.224 179.077 -0.853 RESID 51 (D): CA 57.243 57.243 57.361 -0.117 RESID 51 (D): CB 40.659 40.659 40.538 0.121 RESID 51 (D): H 7.911 7.911 7.705 0.206 RESID 52 (L): N 120.348 120.348 119.024 1.324 RESID 52 (L): C 178.982 178.982 178.812 0.170 RESID 52 (L): CA 57.719 57.719 58.212 -0.493 RESID 52 (L): CB 39.370 39.370 41.801 -2.431 RESID 52 (L): H 8.047 8.047 8.364 -0.317 RESID 53 (N): N 118.184 118.184 117.347 0.837 RESID 53 (N): C 178.149 178.149 177.481 0.668 RESID 53 (N): CA 56.040 56.040 55.871 0.169 RESID 53 (N): CB 36.716 36.716 37.343 -0.627 RESID 53 (N): H 8.598 8.598 8.450 0.148 RESID 54 (T): N 120.221 120.221 118.416 1.805 RESID 54 (T): C 177.093 177.093 176.794 0.299 RESID 54 (T): CA 66.747 66.747 66.815 -0.068 RESID 54 (T): CB 67.605 67.605 68.633 -1.028 RESID 54 (T): H 8.376 8.376 8.009 0.367 RESID 55 (M): N 120.351 120.351 119.490 0.861 RESID 55 (M): C 179.471 179.471 178.654 0.817 RESID 55 (M): CA 59.922 59.922 57.085 2.837 RESID 55 (M): CB 32.091 32.091 31.470 0.621 RESID 55 (M): H 7.899 7.899 7.996 -0.097 RESID 56 (L): N 121.056 121.056 120.276 0.780 RESID 56 (L): C 178.977 178.977 179.599 -0.622 RESID 56 (L): CA 57.792 57.792 57.774 0.018 RESID 56 (L): CB 40.223 40.223 41.300 -1.077 RESID 56 (L): H 8.531 8.531 8.050 0.481 RESID 57 (N): N 116.462 116.462 118.231 -1.769 RESID 57 (N): C 177.102 177.102 178.136 -1.034 RESID 57 (N): CA 54.773 54.773 56.420 -1.647 RESID 57 (N): CB 37.592 37.592 38.620 -1.028 RESID 57 (N): H 8.376 8.376 8.603 -0.227 RESID 58 (T): N 111.759 111.759 115.821 -4.062 RESID 58 (T): C 174.958 174.958 175.532 -0.574 RESID 58 (T): CA 63.640 63.640 65.447 -1.807 RESID 58 (T): CB 69.069 69.069 69.428 -0.359 RESID 58 (T): H 7.485 7.485 7.780 -0.295 RESID 59 (V): N 120.111 120.111 116.136 3.975 RESID 59 (V): C 175.994 175.994 176.128 -0.134 RESID 59 (V): CA 62.564 62.564 59.748 2.816 RESID 59 (V): CB 30.523 30.523 30.767 -0.244 RESID 59 (V): H 7.304 7.304 7.546 -0.242 RESID 60 (G): N 113.268 113.268 111.084 2.184 RESID 60 (G): C 174.472 174.472 175.232 -0.760 RESID 60 (G): CA 44.892 44.892 47.169 -2.277 RESID 60 (G): H 8.192 8.192 7.465 0.727 RESID 61 (G): N 108.982 108.982 107.917 1.065 RESID 61 (G): C 173.931 173.931 175.331 -1.400 RESID 61 (G): CA 44.891 44.891 45.850 -0.959 RESID 61 (G): H 8.208 8.208 8.265 -0.057 RESID 62 (H): N 119.366 119.366 122.226 -2.860 RESID 62 (H): CA 55.375 55.375 55.794 -0.418 RESID 62 (H): CB 28.338 28.338 27.841 0.497 RESID 62 (H): H 8.250 8.250 7.635 0.615 RESID 63 (Q): N 120.109 120.109 124.279 -4.170 RESID 63 (Q): C 178.616 178.616 177.566 1.050 RESID 63 (Q): CA 60.120 60.120 59.728 0.392 RESID 63 (Q): CB 27.520 27.520 28.907 -1.387 RESID 63 (Q): H 8.314 8.314 7.968 0.346 RESID 64 (A): N 122.074 122.074 122.683 -0.609 RESID 64 (A): C 180.645 180.645 179.475 1.170 RESID 64 (A): CA 54.781 54.781 54.960 -0.179 RESID 64 (A): CB 16.830 16.830 18.079 -1.249 RESID 64 (A): H 8.641 8.641 8.545 0.096 RESID 65 (A): N 122.037 122.037 121.935 0.102 RESID 65 (A): C 179.165 179.165 179.329 -0.164 RESID 65 (A): CA 54.300 54.300 54.783 -0.483 RESID 65 (A): CB 17.403 17.403 18.248 -0.845 RESID 65 (A): H 7.947 7.947 8.122 -0.175 RESID 66 (M): N 115.905 115.905 119.092 -3.187 RESID 66 (M): C 179.427 179.427 178.139 1.288 RESID 66 (M): CA 56.210 56.210 58.199 -1.988 RESID 66 (M): CB 29.680 29.680 31.945 -2.265 RESID 66 (M): H 8.328 8.328 8.512 -0.184 RESID 67 (Q): N 120.620 120.620 119.376 1.244 RESID 67 (Q): C 178.381 178.381 178.361 0.020 RESID 67 (Q): CA 58.494 58.494 59.213 -0.719 RESID 67 (Q): CB 26.902 26.902 28.638 -1.736 RESID 67 (Q): H 8.177 8.177 8.202 -0.025 RESID 68 (M): N 119.708 119.708 118.754 0.954 RESID 68 (M): C 179.669 179.669 178.933 0.736 RESID 68 (M): CA 58.422 58.422 59.431 -1.009 RESID 68 (M): CB 31.717 31.717 32.780 -1.063 RESID 68 (M): H 7.565 7.565 7.751 -0.186 RESID 69 (L): N 123.233 123.233 119.852 3.381 RESID 69 (L): C 178.454 178.454 178.797 -0.343 RESID 69 (L): CA 58.509 58.509 57.977 0.532 RESID 69 (L): CB 40.712 40.712 41.246 -0.534 RESID 69 (L): H 8.292 8.292 8.409 -0.117 RESID 70 (K): N 119.545 119.545 120.426 -0.881 RESID 70 (K): C 178.891 178.891 178.717 0.174 RESID 70 (K): CA 59.369 59.369 60.357 -0.988 RESID 70 (K): CB 30.800 30.800 32.327 -1.527 RESID 70 (K): H 8.309 8.309 8.402 -0.093 RESID 71 (E): N 119.052 119.052 118.067 0.985 RESID 71 (E): C 179.463 179.463 179.542 -0.079 RESID 71 (E): CA 59.085 59.085 59.314 -0.229 RESID 71 (E): CB 28.395 28.395 29.584 -1.190 RESID 71 (E): H 8.167 8.167 7.968 0.199 RESID 72 (T): N 117.959 117.959 116.701 1.258 RESID 72 (T): C 175.916 175.916 176.356 -0.440 RESID 72 (T): CA 66.929 66.929 67.226 -0.297 RESID 72 (T): CB 68.245 68.245 68.724 -0.479 RESID 72 (T): H 7.798 7.798 7.714 0.084 RESID 73 (I): N 122.304 122.304 121.950 0.354 RESID 73 (I): C 176.862 176.862 177.576 -0.714 RESID 73 (I): CA 65.578 65.578 65.753 -0.175 RESID 73 (I): CB 37.005 37.005 37.791 -0.786 RESID 73 (I): H 8.264 8.264 8.689 -0.425 RESID 74 (N): N 116.969 116.969 118.695 -1.726 RESID 74 (N): C 178.642 178.642 177.202 1.440 RESID 74 (N): CA 55.608 55.608 56.852 -1.244 RESID 74 (N): CB 36.993 36.993 38.133 -1.140 RESID 74 (N): H 8.168 8.168 8.653 -0.485 RESID 75 (E): N 122.119 122.119 121.099 1.020 RESID 75 (E): C 179.549 179.549 178.830 0.719 RESID 75 (E): CA 58.922 58.922 59.062 -0.140 RESID 75 (E): CB 28.408 28.408 29.392 -0.984 RESID 75 (E): H 7.917 7.917 7.912 0.005 RESID 76 (E): N 120.864 120.864 118.887 1.977 RESID 76 (E): C 179.419 179.419 178.543 0.876 RESID 76 (E): CA 57.666 57.666 58.401 -0.735 RESID 76 (E): CB 26.090 26.090 28.419 -2.329 RESID 76 (E): H 8.093 8.093 8.176 -0.083 RESID 77 (A): N 124.313 124.313 121.340 2.973 RESID 77 (A): C 178.886 178.886 179.564 -0.678 RESID 77 (A): CA 54.409 54.409 54.857 -0.448 RESID 77 (A): CB 16.646 16.646 17.974 -1.328 RESID 77 (A): H 8.252 8.252 7.980 0.272 RESID 78 (A): N 119.677 119.677 120.571 -0.894 RESID 78 (A): C 181.363 181.363 179.714 1.649 RESID 78 (A): CA 54.216 54.216 54.918 -0.702 RESID 78 (A): CB 16.780 16.780 18.240 -1.460 RESID 78 (A): H 7.448 7.448 7.725 -0.277 RESID 79 (E): N 121.439 121.439 119.798 1.641 RESID 79 (E): C 178.435 178.435 178.096 0.339 RESID 79 (E): CA 58.108 58.108 58.540 -0.432 RESID 79 (E): CB 28.086 28.086 29.410 -1.323 RESID 79 (E): H 7.703 7.703 7.650 0.053 RESID 80 (W): N 121.542 121.542 121.289 0.253 RESID 80 (W): C 179.638 179.638 178.162 1.476 RESID 80 (W): CA 61.332 61.332 60.414 0.918 RESID 80 (W): CB 28.839 28.839 29.637 -0.798 RESID 80 (W): H 8.403 8.403 8.584 -0.181 RESID 81 (D): N 120.032 120.032 118.767 1.265 RESID 81 (D): C 178.560 178.560 178.255 0.305 RESID 81 (D): CA 57.136 57.136 57.095 0.041 RESID 81 (D): CB 38.998 38.998 40.857 -1.859 RESID 81 (D): H 8.160 8.160 8.147 0.013 RESID 82 (R): N 121.010 121.010 118.658 2.352 RESID 82 (R): C 178.218 178.218 178.316 -0.098 RESID 82 (R): CA 58.773 58.773 58.202 0.571 RESID 82 (R): CB 29.634 29.634 30.124 -0.490 RESID 82 (R): H 7.773 7.773 7.399 0.374 RESID 83 (L): N 117.073 117.073 115.301 1.772 RESID 83 (L): C 176.303 176.303 176.673 -0.370 RESID 83 (L): CA 54.728 54.728 56.209 -1.480 RESID 83 (L): CB 41.595 41.595 42.356 -0.761 RESID 83 (L): H 7.524 7.524 7.717 -0.193 RESID 84 (H): N 117.332 117.332 115.818 1.514 RESID 84 (H): CA 52.667 52.667 53.148 -0.481 RESID 84 (H): CB 26.492 26.492 28.941 -2.449 RESID 84 (H): H 7.605 7.605 7.849 -0.244 RESID 85 (P): C 177.121 177.121 176.375 0.746 RESID 85 (P): CA 62.693 62.693 62.359 0.334 RESID 85 (P): CB 30.970 30.970 32.410 -1.440 RESID 86 (V): N 121.026 121.026 121.715 -0.689 RESID 86 (V): C 176.285 176.285 174.762 1.523 RESID 86 (V): CA 61.702 61.702 62.853 -1.151 RESID 86 (V): CB 31.980 31.980 32.372 -0.392 RESID 86 (V): H 8.128 8.128 8.357 -0.229 RESID 87 (H): N 125.331 125.331 126.550 -1.219 RESID 87 (H): CA 55.413 55.413 55.558 -0.145 RESID 87 (H): CB 29.192 29.192 30.794 -1.602 RESID 87 (H): H 8.764 8.764 8.597 0.167 RESID 88 (A): N 127.669 127.669 127.875 -0.206 RESID 88 (A): C 177.486 177.486 177.636 -0.150 RESID 88 (A): CA 51.838 51.838 52.693 -0.855 RESID 88 (A): CB 18.382 18.382 19.157 -0.775 RESID 88 (A): H 8.390 8.390 8.624 -0.234 RESID 89 (G): N 109.329 109.329 108.866 0.463 RESID 89 (G): C 171.236 171.236 172.881 -1.645 RESID 89 (G): CA 43.948 43.948 44.139 -0.191 RESID 89 (G): H 7.941 7.941 8.217 -0.276 RESID 90 (P): C 176.958 176.958 176.221 0.737 RESID 90 (P): CA 62.511 62.511 63.002 -0.490 RESID 90 (P): CB 31.228 31.228 32.609 -1.381 RESID 91 (I): N 122.182 122.182 116.805 5.377 RESID 91 (I): C 175.783 175.783 175.850 -0.067 RESID 91 (I): CA 59.715 59.715 60.023 -0.308 RESID 91 (I): CB 37.690 37.690 38.918 -1.228 RESID 91 (I): H 8.241 8.241 7.956 0.285 RESID 92 (A): N 130.752 130.752 129.670 1.082 RESID 92 (A): C 175.049 175.049 177.117 -2.068 RESID 92 (A): CA 50.053 50.053 50.910 -0.857 RESID 92 (A): CB 17.025 17.025 18.294 -1.269 RESID 92 (A): H 8.263 8.263 8.902 -0.639 RESID 93 (P): C 178.175 178.175 177.238 0.937 RESID 93 (P): CA 63.531 63.531 64.590 -1.059 RESID 93 (P): CB 30.598 30.598 31.827 -1.229 RESID 94 (G): N 112.274 112.274 103.941 8.333 RESID 94 (G): C 174.269 174.269 173.942 0.327 RESID 94 (G): CA 44.950 44.950 45.045 -0.095 RESID 94 (G): H 8.613 8.613 8.475 0.138 RESID 95 (Q): N 120.049 120.049 119.391 0.658 RESID 95 (Q): C 175.195 175.195 174.923 0.272 RESID 95 (Q): CA 54.181 54.181 54.814 -0.633 RESID 95 (Q): CB 28.964 28.964 31.815 -2.851 RESID 95 (Q): H 7.788 7.788 7.893 -0.105 RESID 96 (M): N 121.542 121.542 120.920 0.622 RESID 96 (M): C 176.075 176.075 175.322 0.753 RESID 96 (M): CA 54.302 54.302 54.748 -0.446 RESID 96 (M): CB 33.487 33.487 34.948 -1.461 RESID 96 (M): H 8.414 8.414 8.484 -0.070 RESID 97 (R): N 123.895 123.895 126.275 -2.380 RESID 97 (R): C 174.886 174.886 175.933 -1.047 RESID 97 (R): CA 54.851 54.851 56.388 -1.537 RESID 97 (R): CB 29.102 29.102 31.249 -2.147 RESID 97 (R): H 8.668 8.668 8.580 0.088 RESID 98 (E): N 123.454 123.454 124.853 -1.399 RESID 98 (E): C 174.698 174.698 175.269 -0.571 RESID 98 (E): CA 53.934 53.934 54.889 -0.955 RESID 98 (E): CB 28.870 28.870 29.801 -0.931 RESID 98 (E): H 8.640 8.640 8.739 -0.099 RESID 99 (P): C 177.310 177.310 176.369 0.941 RESID 99 (P): CA 62.255 62.255 62.091 0.164 RESID 100 (R): N 122.249 122.249 120.741 1.508 RESID 100 (R): C 178.541 178.541 178.553 -0.012 RESID 100 (R): CA 52.791 52.791 54.629 -1.837 RESID 100 (R): CB 29.651 29.651 31.804 -2.153 RESID 100 (R): H 9.705 9.705 8.462 1.243 RESID 101 (G): N 117.171 117.171 108.865 8.306 RESID 101 (G): C 176.082 176.082 176.003 0.079 RESID 101 (G): CA 47.978 47.978 47.560 0.418 RESID 101 (G): H 11.576 11.576 9.211 2.365 RESID 102 (S): N 115.107 115.107 116.001 -0.894 RESID 102 (S): C 176.928 176.928 176.068 0.860 RESID 102 (S): CA 60.505 60.505 61.360 -0.855 RESID 102 (S): CB 61.273 61.273 62.421 -1.148 RESID 102 (S): H 9.200 9.200 8.472 0.728 RESID 103 (D): N 123.327 123.327 123.320 0.007 RESID 103 (D): C 179.792 179.792 178.011 1.781 RESID 103 (D): CA 56.436 56.436 57.094 -0.658 RESID 103 (D): CB 40.660 40.660 40.434 0.226 RESID 103 (D): H 7.313 7.313 7.419 -0.106 RESID 104 (I): N 126.089 126.089 119.034 7.055 RESID 104 (I): C 172.708 172.708 176.522 -3.814 RESID 104 (I): CA 65.268 65.268 64.026 1.242 RESID 104 (I): CB 35.733 35.733 37.479 -1.746 RESID 104 (I): H 7.376 7.376 7.482 -0.106 RESID 105 (A): N 112.574 112.574 118.418 -5.844 RESID 105 (A): C 177.245 177.245 176.980 0.265 RESID 105 (A): CA 50.158 50.158 51.590 -1.432 RESID 105 (A): CB 17.583 17.583 19.271 -1.688 RESID 105 (A): H 6.905 6.905 7.588 -0.683 RESID 106 (G): N 102.545 102.545 105.715 -3.170 RESID 106 (G): C 173.806 173.806 175.526 -1.720 RESID 106 (G): CA 44.935 44.935 46.110 -1.175 RESID 106 (G): H 6.901 6.901 7.348 -0.447 RESID 107 (T): N 113.545 113.545 115.696 -2.151 RESID 107 (T): C 176.994 176.994 175.580 1.414 RESID 107 (T): CA 63.491 63.491 65.130 -1.639 RESID 107 (T): CB 68.163 68.163 68.853 -0.690 RESID 107 (T): H 8.167 8.167 7.883 0.284 RESID 108 (T): N 106.587 106.587 114.597 -8.010 RESID 108 (T): C 173.286 173.286 173.466 -0.180 RESID 108 (T): CA 60.644 60.644 61.826 -1.182 RESID 108 (T): CB 68.841 68.841 69.589 -0.748 RESID 108 (T): H 7.078 7.078 7.633 -0.555 RESID 109 (S): N 112.545 112.545 116.918 -4.373 RESID 109 (S): C 174.072 174.072 173.219 0.853 RESID 109 (S): CA 53.759 53.759 57.031 -3.272 RESID 109 (S): CB 65.925 65.925 64.917 1.008 RESID 109 (S): H 7.063 7.063 7.927 -0.864 RESID 110 (T): N 113.000 113.000 114.092 -1.092 RESID 110 (T): C 175.876 175.876 175.629 0.247 RESID 110 (T): CA 59.109 59.109 60.560 -1.451 RESID 110 (T): CB 70.769 70.769 69.990 0.779 RESID 110 (T): H 8.787 8.787 8.167 0.620 RESID 111 (L): N 122.955 122.955 123.499 -0.544 RESID 111 (L): C 178.190 178.190 178.497 -0.307 RESID 111 (L): CA 57.509 57.509 58.585 -1.076 RESID 111 (L): CB 39.984 39.984 41.343 -1.359 RESID 111 (L): H 8.744 8.744 8.474 0.270 RESID 112 (Q): N 116.038 116.038 118.642 -2.604 RESID 112 (Q): C 179.694 179.694 178.050 1.644 RESID 112 (Q): CA 59.104 59.104 59.145 -0.041 RESID 112 (Q): CB 26.831 26.831 27.864 -1.033 RESID 112 (Q): H 8.087 8.087 8.743 -0.656 RESID 113 (E): N 121.141 121.141 119.545 1.596 RESID 113 (E): C 177.739 177.739 178.950 -1.211 RESID 113 (E): CA 58.363 58.363 59.056 -0.693 RESID 113 (E): CB 28.268 28.268 29.104 -0.836 RESID 113 (E): H 7.597 7.597 7.609 -0.011 RESID 114 (Q): N 118.191 118.191 119.372 -1.181 RESID 114 (Q): C 178.242 178.242 178.682 -0.440 RESID 114 (Q): CA 59.584 59.584 59.449 0.135 RESID 114 (Q): CB 26.944 26.944 28.996 -2.052 RESID 114 (Q): H 7.939 7.939 8.104 -0.165 RESID 115 (I): N 118.450 118.450 120.071 -1.621 RESID 115 (I): C 179.560 179.560 178.164 1.396 RESID 115 (I): CA 65.128 65.128 65.001 0.127 RESID 115 (I): CB 37.374 37.374 37.752 -0.378 RESID 115 (I): H 8.568 8.568 8.663 -0.095 RESID 116 (G): N 111.333 111.333 108.310 3.023 RESID 116 (G): C 176.068 176.068 175.680 0.388 RESID 116 (G): CA 46.753 46.753 47.129 -0.376 RESID 116 (G): H 8.096 8.096 8.289 -0.193 RESID 117 (W): N 121.898 121.898 122.546 -0.648 RESID 117 (W): C 178.922 178.922 178.983 -0.061 RESID 117 (W): CA 61.621 61.621 59.335 2.286 RESID 117 (W): CB 26.857 26.857 29.176 -2.319 RESID 117 (W): H 8.209 8.209 7.879 0.330 RESID 118 (M): N 116.542 116.542 117.555 -1.013 RESID 118 (M): C 177.388 177.388 177.196 0.192 RESID 118 (M): CA 59.236 59.236 58.803 0.433 RESID 118 (M): CB 33.926 33.926 33.086 0.840 RESID 118 (M): H 8.444 8.444 8.274 0.170 RESID 119 (T): N 105.059 105.059 107.954 -2.895 RESID 119 (T): C 173.698 173.698 175.147 -1.449 RESID 119 (T): CA 60.733 60.733 61.584 -0.851 RESID 119 (T): CB 69.513 69.513 69.407 0.106 RESID 119 (T): H 7.846 7.846 7.846 0.000 RESID 120 (H): N 123.771 123.771 123.166 0.605 RESID 120 (H): CA 56.833 56.833 57.189 -0.356 RESID 120 (H): CB 28.064 28.064 30.779 -2.715 RESID 120 (H): H 7.164 7.164 7.781 -0.617 RESID 121 (N): N 119.903 119.903 118.934 0.969 RESID 121 (N): C 172.676 172.676 173.893 -1.217 RESID 121 (N): CA 48.856 48.856 50.709 -1.853 RESID 121 (N): CB 39.097 39.097 38.228 0.869 RESID 121 (N): H 7.343 7.343 8.398 -1.055 RESID 123 (P): C 177.534 177.534 176.290 1.244 RESID 123 (P): CA 63.741 63.741 62.809 0.931 RESID 123 (P): CB 31.775 31.775 32.178 -0.403 RESID 124 (I): N 122.849 122.849 122.126 0.723 RESID 124 (I): C 176.283 176.283 174.767 1.516 RESID 124 (I): CA 58.730 58.730 57.237 1.493 RESID 124 (I): CB 37.233 37.233 38.057 -0.824 RESID 124 (I): H 8.169 8.169 8.603 -0.434 RESID 125 (P): C 176.868 176.868 177.067 -0.199 RESID 125 (P): CA 62.385 62.385 62.003 0.382 RESID 125 (P): CB 27.782 27.782 29.837 -2.055 RESID 126 (V): N 116.294 116.294 119.024 -2.730 RESID 126 (V): C 176.590 176.590 177.216 -0.626 RESID 126 (V): CA 65.363 65.363 65.598 -0.235 RESID 126 (V): CB 29.835 29.835 30.683 -0.848 RESID 126 (V): H 8.970 8.970 8.038 0.932 RESID 127 (G): N 106.447 106.447 108.264 -1.817 RESID 127 (G): C 174.703 174.703 175.611 -0.908 RESID 127 (G): CA 46.749 46.749 47.236 -0.487 RESID 127 (G): H 7.652 7.652 8.348 -0.696 RESID 128 (E): N 121.623 121.623 122.038 -0.415 RESID 128 (E): C 179.564 179.564 178.765 0.799 RESID 128 (E): CA 57.803 57.803 58.955 -1.152 RESID 128 (E): CB 28.431 28.431 29.465 -1.034 RESID 128 (E): H 7.487 7.487 7.560 -0.073 RESID 129 (I): N 121.512 121.512 120.068 1.444 RESID 129 (I): C 176.160 176.160 177.256 -1.096 RESID 129 (I): CA 64.812 64.812 64.941 -0.129 RESID 129 (I): CB 37.048 37.048 37.537 -0.489 RESID 129 (I): H 7.989 7.989 7.920 0.069 RESID 130 (Y): N 117.173 117.173 119.383 -2.210 RESID 130 (Y): C 178.253 178.253 177.037 1.216 RESID 130 (Y): CA 55.781 55.781 59.744 -3.963 RESID 130 (Y): CB 35.821 35.821 37.756 -1.935 RESID 130 (Y): H 7.165 7.165 7.594 -0.429 RESID 131 (K): N 116.783 116.783 119.282 -2.499 RESID 131 (K): C 177.704 177.704 178.866 -1.162 RESID 131 (K): CA 59.987 59.987 59.747 0.240 RESID 131 (K): CB 31.065 31.065 32.132 -1.067 RESID 131 (K): H 7.893 7.893 7.775 0.118 RESID 132 (R): N 118.109 118.109 118.761 -0.652 RESID 132 (R): C 179.163 179.163 178.981 0.182 RESID 132 (R): CA 59.443 59.443 59.234 0.209 RESID 132 (R): CB 28.311 28.311 29.594 -1.283 RESID 132 (R): H 7.444 7.444 7.824 -0.380 RESID 133 (W): N 122.208 122.208 119.511 2.697 RESID 133 (W): C 178.412 178.412 178.934 -0.522 RESID 133 (W): CA 57.982 57.982 58.828 -0.846 RESID 133 (W): CB 28.473 28.473 28.241 0.232 RESID 133 (W): H 7.848 7.848 7.567 0.281 RESID 134 (I): N 119.377 119.377 120.056 -0.679 RESID 134 (I): C 178.229 178.229 178.282 -0.053 RESID 134 (I): CA 64.967 64.967 65.780 -0.813 RESID 134 (I): CB 36.899 36.899 37.472 -0.573 RESID 134 (I): H 8.366 8.366 7.902 0.464 RESID 135 (I): N 121.583 121.583 120.045 1.538 RESID 135 (I): C 178.458 178.458 178.087 0.371 RESID 135 (I): CA 65.759 65.759 65.410 0.349 RESID 135 (I): CB 36.560 36.560 37.636 -1.076 RESID 135 (I): H 8.721 8.721 8.156 0.565 RESID 136 (L): N 122.910 122.910 120.925 1.985 RESID 136 (L): C 180.667 180.667 179.158 1.509 RESID 136 (L): CA 58.390 58.390 57.766 0.624 RESID 136 (L): CB 40.278 40.278 40.704 -0.426 RESID 136 (L): H 8.195 8.195 8.280 -0.085 RESID 137 (G): N 108.295 108.295 106.905 1.390 RESID 137 (G): C 175.559 175.559 176.351 -0.792 RESID 137 (G): CA 47.061 47.061 47.169 -0.108 RESID 137 (G): H 8.105 8.105 8.022 0.083 RESID 138 (L): N 123.082 123.082 122.313 0.769 RESID 138 (L): C 178.850 178.850 178.555 0.295 RESID 138 (L): CA 57.568 57.568 57.785 -0.217 RESID 138 (L): CB 40.986 40.986 41.473 -0.487 RESID 138 (L): H 9.333 9.333 8.257 1.076 RESID 139 (N): N 117.938 117.938 117.816 0.122 RESID 139 (N): C 177.742 177.742 177.605 0.137 RESID 139 (N): CA 56.583 56.583 56.818 -0.235 RESID 139 (N): CB 38.574 38.574 38.576 -0.002 RESID 139 (N): H 8.607 8.607 8.375 0.232 RESID 140 (K): N 119.634 119.634 119.996 -0.362 RESID 140 (K): C 178.941 178.941 179.206 -0.265 RESID 140 (K): CA 59.532 59.532 59.372 0.160 RESID 140 (K): CB 31.590 31.590 32.431 -0.841 RESID 140 (K): H 7.489 7.489 7.582 -0.093 RESID 141 (I): N 120.495 120.495 120.210 0.285 RESID 141 (I): C 178.242 178.242 178.289 -0.047 RESID 141 (I): CA 64.715 64.715 65.171 -0.456 RESID 141 (I): CB 37.361 37.361 38.059 -0.697 RESID 141 (I): H 7.820 7.820 7.941 -0.121 RESID 142 (V): N 118.963 118.963 117.920 1.043 RESID 142 (V): C 178.837 178.837 176.808 2.029 RESID 142 (V): CA 65.102 65.102 65.426 -0.324 RESID 142 (V): CB 30.802 30.802 31.492 -0.690 RESID 142 (V): H 8.420 8.420 8.116 0.304 RESID 143 (R): N 118.110 118.110 119.013 -0.903 RESID 143 (R): C 177.905 177.905 177.999 -0.094 RESID 143 (R): CA 58.020 58.020 58.447 -0.427 RESID 143 (R): CB 29.103 29.103 30.367 -1.264 RESID 143 (R): H 7.513 7.513 8.012 -0.499 RESID 144 (M): N 118.063 118.063 116.205 1.858 RESID 144 (M): CA 57.002 57.002 56.856 0.146 RESID 144 (M): CB 31.937 31.937 32.929 -0.992 RESID 144 (M): H 7.708 7.708 7.797 -0.089 RESID 150 (I): C 175.950 175.950 175.879 0.071 RESID 150 (I): CA 54.937 54.937 61.879 -6.941 RESID 151 (L): N 121.739 121.739 125.601 -3.862 RESID 151 (L): C 179.081 179.081 177.508 1.573 RESID 151 (L): CA 57.887 57.887 57.492 0.395 RESID 151 (L): CB 40.276 40.276 42.197 -1.921 RESID 151 (L): H 8.088 8.088 8.276 -0.188 RESID 152 (D): N 116.919 116.919 115.584 1.335 RESID 152 (D): CA 54.733 54.733 53.347 1.386 RESID 152 (D): CB 37.577 37.577 40.887 -3.310 RESID 152 (D): H 8.280 8.280 8.365 -0.085 RESID 154 (R): C 175.767 175.767 175.198 0.569 RESID 154 (R): CA 53.765 53.765 53.684 0.081 RESID 154 (R): CB 31.828 31.828 33.316 -1.488 RESID 155 (Q): N 127.597 127.597 125.745 1.852 RESID 155 (Q): C 177.138 177.138 175.084 2.054 RESID 155 (Q): CA 55.402 55.402 55.903 -0.501 RESID 155 (Q): CB 26.369 26.369 29.398 -3.030 RESID 155 (Q): H 7.702 7.702 7.741 -0.039 RESID 156 (G): N 116.971 116.971 112.645 4.326 RESID 156 (G): C 173.487 173.487 175.038 -1.551 RESID 156 (G): CA 44.620 44.620 43.029 1.591 RESID 156 (G): H 9.766 9.766 8.485 1.281 RESID 157 (P): C 177.024 177.024 177.182 -0.158 RESID 157 (P): CA 65.236 65.236 64.666 0.570 RESID 158 (K): N 115.398 115.398 115.427 -0.029 RESID 158 (K): C 175.647 175.647 175.717 -0.070 RESID 158 (K): CA 53.552 53.552 55.064 -1.512 RESID 158 (K): CB 31.288 31.288 32.782 -1.494 RESID 158 (K): H 8.449 8.449 7.953 0.496 RESID 159 (E): N 126.015 126.015 122.048 3.967 RESID 159 (E): C 174.613 174.613 174.900 -0.287 RESID 159 (E): CA 53.094 53.094 53.560 -0.466 RESID 159 (E): CB 30.960 30.960 30.231 0.729 RESID 159 (E): H 6.965 6.965 7.566 -0.601 RESID 160 (P): C 177.549 177.549 177.077 0.472 RESID 160 (P): CA 62.981 62.981 63.161 -0.180 RESID 160 (P): CB 31.569 31.569 32.136 -0.567 RESID 161 (F): N 128.330 128.330 124.959 3.371 RESID 161 (F): C 176.802 176.802 176.916 -0.114 RESID 161 (F): CA 62.509 62.509 62.349 0.160 RESID 161 (F): CB 38.425 38.425 39.754 -1.329 RESID 161 (F): H 9.365 9.365 9.161 0.204 RESID 162 (R): N 115.935 115.935 117.437 -1.502 RESID 162 (R): C 177.306 177.306 177.109 0.197 RESID 162 (R): CA 59.309 59.309 59.126 0.183 RESID 162 (R): CB 28.973 28.973 29.002 -0.029 RESID 162 (R): H 8.955 8.955 8.481 0.474 RESID 163 (D): N 119.341 119.341 120.784 -1.443 RESID 163 (D): C 178.200 178.200 178.049 0.151 RESID 163 (D): CA 56.673 56.673 56.956 -0.283 RESID 163 (D): CB 39.404 39.404 40.669 -1.265 RESID 163 (D): H 6.915 6.915 7.764 -0.849 RESID 164 (Y): N 124.517 124.517 122.099 2.418 RESID 164 (Y): C 176.010 176.010 176.895 -0.885 RESID 164 (Y): CA 59.022 59.022 61.293 -2.271 RESID 164 (Y): CB 37.334 37.334 38.056 -0.722 RESID 164 (Y): H 7.449 7.449 7.610 -0.161 RESID 165 (V): N 120.308 120.308 118.974 1.334 RESID 165 (V): C 177.809 177.809 177.882 -0.073 RESID 165 (V): CA 66.119 66.119 66.816 -0.697 RESID 165 (V): CB 30.516 30.516 31.047 -0.531 RESID 165 (V): H 8.233 8.233 7.998 0.235 RESID 166 (D): N 118.556 118.556 119.581 -1.025 RESID 166 (D): C 178.967 178.967 179.014 -0.047 RESID 166 (D): CA 57.397 57.397 57.481 -0.084 RESID 166 (D): CB 40.402 40.402 40.157 0.245 RESID 166 (D): H 7.477 7.477 7.794 -0.317 RESID 167 (R): N 119.305 119.305 119.635 -0.330 RESID 167 (R): C 179.130 179.130 178.679 0.451 RESID 167 (R): CA 59.632 59.632 59.572 0.060 RESID 167 (R): CB 29.301 29.301 30.263 -0.962 RESID 167 (R): H 7.763 7.763 7.944 -0.181 RESID 168 (F): N 124.615 124.615 121.549 3.066 RESID 168 (F): CA 61.879 61.879 61.784 0.095 RESID 168 (F): H 8.964 8.964 8.589 0.375 RESID 193 (N): C 175.073 175.073 173.948 1.125 RESID 193 (N): CA 52.412 52.412 53.416 -1.004 RESID 193 (N): CB 37.527 37.527 40.336 -2.809 RESID 194 (A): N 124.930 124.930 122.497 2.433 RESID 194 (A): C 175.707 175.707 176.176 -0.469 RESID 194 (A): CA 51.299 51.299 51.973 -0.674 RESID 194 (A): CB 17.885 17.885 19.637 -1.752 RESID 194 (A): H 7.170 7.170 7.453 -0.283 RESID 195 (N): N 119.594 119.594 117.852 1.742 RESID 195 (N): C 172.979 172.979 175.329 -2.350 RESID 195 (N): CA 50.967 50.967 51.789 -0.822 RESID 195 (N): CB 34.808 34.808 37.305 -2.497 RESID 195 (N): H 8.983 8.983 8.228 0.755 RESID 196 (P): C 178.957 178.957 178.112 0.845 RESID 196 (P): CA 66.313 66.313 66.247 0.066 RESID 196 (P): CB 31.188 31.188 31.765 -0.577 RESID 197 (D): N 115.874 115.874 117.309 -1.435 RESID 197 (D): C 179.114 179.114 178.542 0.572 RESID 197 (D): CA 56.882 56.882 56.594 0.288 RESID 197 (D): CB 40.320 40.320 40.373 -0.053 RESID 197 (D): H 7.625 7.625 8.612 -0.987 RESID 198 (C): N 116.924 116.924 119.812 -2.888 RESID 198 (C): C 176.465 176.465 176.108 0.357 RESID 198 (C): CA 63.169 63.169 61.550 1.619 RESID 198 (C): CB 27.167 27.167 28.135 -0.968 RESID 198 (C): H 8.464 8.464 9.208 -0.744 RESID 199 (K): N 122.133 122.133 121.305 0.828 RESID 199 (K): C 178.115 178.115 178.335 -0.220 RESID 199 (K): CA 60.964 60.964 60.171 0.793 RESID 199 (K): CB 31.361 31.361 32.306 -0.945 RESID 199 (K): H 9.412 9.412 8.504 0.908 RESID 200 (T): N 113.262 113.262 115.211 -1.949 RESID 200 (T): C 176.415 176.415 176.380 0.035 RESID 200 (T): CA 66.219 66.219 66.083 0.136 RESID 200 (T): CB 68.297 68.297 68.728 -0.431 RESID 200 (T): H 7.494 7.494 7.538 -0.044 RESID 201 (I): N 122.732 122.732 120.791 1.941 RESID 201 (I): C 178.415 178.415 177.890 0.525 RESID 201 (I): CA 63.967 63.967 64.205 -0.238 RESID 201 (I): CB 37.242 37.242 37.788 -0.546 RESID 201 (I): H 6.728 6.728 7.120 -0.392 RESID 202 (L): N 119.251 119.251 120.580 -1.329 RESID 202 (L): C 180.658 180.658 179.003 1.655 RESID 202 (L): CA 57.064 57.064 57.723 -0.659 RESID 202 (L): CB 40.987 40.987 41.422 -0.435 RESID 202 (L): H 8.385 8.385 8.468 -0.083 RESID 203 (K): N 119.240 119.240 118.167 1.073 RESID 203 (K): C 178.347 178.347 177.148 1.199 RESID 203 (K): CA 58.297 58.297 57.912 0.385 RESID 203 (K): CB 30.704 30.704 32.616 -1.912 RESID 203 (K): H 8.395 8.395 8.432 -0.037 RESID 204 (A): N 120.584 120.584 120.935 -0.351 RESID 204 (A): C 178.811 178.811 177.611 1.200 RESID 204 (A): CA 52.939 52.939 51.768 1.171 RESID 204 (A): CB 17.462 17.462 19.323 -1.861 RESID 204 (A): H 7.115 7.115 7.411 -0.296 RESID 205 (L): N 118.684 118.684 120.187 -1.503 RESID 205 (L): C 178.468 178.468 177.802 0.666 RESID 205 (L): CA 55.890 55.890 54.030 1.860 RESID 205 (L): CB 41.404 41.404 42.830 -1.426 RESID 205 (L): H 7.352 7.352 7.182 0.170 RESID 206 (G): N 104.984 104.984 107.449 -2.465 RESID 206 (G): C 171.732 171.732 175.029 -3.297 RESID 206 (G): CA 43.912 43.912 44.119 -0.207 RESID 206 (G): H 7.381 7.381 8.424 -1.043 RESID 207 (P): C 178.227 178.227 177.611 0.616 RESID 207 (P): CA 63.017 63.017 63.930 -0.913 RESID 207 (P): CB 30.945 30.945 32.104 -1.159 RESID 208 (G): N 110.320 110.320 107.007 3.313 RESID 208 (G): C 174.622 174.622 173.584 1.038 RESID 208 (G): CA 44.911 44.911 44.454 0.457 RESID 208 (G): H 8.686 8.686 8.291 0.395 RESID 209 (A): N 123.707 123.707 126.386 -2.679 RESID 209 (A): C 177.737 177.737 177.688 0.049 RESID 209 (A): CA 52.003 52.003 52.374 -0.371 RESID 209 (A): CB 18.744 18.744 19.365 -0.621 RESID 209 (A): H 7.150 7.150 7.803 -0.653 RESID 210 (T): N 113.619 113.619 115.458 -1.839 RESID 210 (T): C 175.876 175.876 176.341 -0.465 RESID 210 (T): CA 60.024 60.024 61.021 -0.997 RESID 210 (T): CB 70.901 70.901 70.835 0.066 RESID 210 (T): H 8.527 8.527 8.157 0.370 RESID 211 (L): N 122.955 122.955 121.926 1.029 RESID 211 (L): C 179.156 179.156 178.799 0.357 RESID 211 (L): CA 57.708 57.708 58.136 -0.428 RESID 211 (L): CB 40.105 40.105 41.258 -1.153 RESID 211 (L): H 8.744 8.744 8.490 0.254 RESID 212 (E): N 117.895 117.895 120.104 -2.209 RESID 212 (E): C 179.562 179.562 178.701 0.861 RESID 212 (E): CA 59.890 59.890 59.780 0.110 RESID 212 (E): CB 28.175 28.175 29.148 -0.974 RESID 212 (E): H 8.475 8.475 8.703 -0.228 RESID 213 (E): N 120.952 120.952 120.001 0.951 RESID 213 (E): C 180.145 180.145 178.842 1.303 RESID 213 (E): CA 58.972 58.972 59.269 -0.297 RESID 213 (E): CB 28.702 28.702 29.500 -0.798 RESID 213 (E): H 7.697 7.697 7.545 0.152 RESID 214 (M): N 120.336 120.336 118.982 1.354 RESID 214 (M): C 177.479 177.479 178.467 -0.988 RESID 214 (M): CA 59.799 59.799 59.679 0.120 RESID 214 (M): CB 32.189 32.189 32.637 -0.448 RESID 214 (M): H 8.425 8.425 8.406 0.019 RESID 215 (M): N 117.288 117.288 119.619 -2.331 RESID 215 (M): C 179.727 179.727 178.195 1.532 RESID 215 (M): CA 58.940 58.940 58.528 0.412 RESID 215 (M): CB 31.779 31.779 32.141 -0.362 RESID 215 (M): H 8.724 8.724 8.383 0.341 RESID 216 (T): N 117.071 117.071 115.081 1.990 RESID 216 (T): C 176.723 176.723 176.932 -0.209 RESID 216 (T): CA 66.075 66.075 66.238 -0.163 RESID 216 (T): CB 68.086 68.086 68.742 -0.656 RESID 216 (T): H 8.249 8.249 7.977 0.272 RESID 217 (A): N 123.326 123.326 124.510 -1.184 RESID 217 (A): C 179.598 179.598 178.432 1.166 RESID 217 (A): CA 54.428 54.428 54.352 0.076 RESID 217 (A): CB 18.026 18.026 18.554 -0.528 RESID 217 (A): H 7.888 7.888 8.064 -0.176 RESID 218 (C): N 111.345 111.345 115.884 -4.539 RESID 218 (C): C 175.569 175.569 173.843 1.726 RESID 218 (C): CA 59.945 59.945 58.263 1.683 RESID 218 (C): CB 27.627 27.627 28.446 -0.819 RESID 218 (C): H 7.323 7.323 7.678 -0.355 RESID 219 (Q): N 122.489 122.489 121.610 0.879 RESID 219 (Q): C 176.515 176.515 176.454 0.061 RESID 219 (Q): CA 57.867 57.867 56.828 1.039 RESID 219 (Q): CB 27.685 27.685 28.131 -0.446 RESID 219 (Q): H 7.449 7.449 7.383 0.066 RESID 220 (G): N 109.961 109.961 112.806 -2.845 RESID 220 (G): C 174.537 174.537 174.032 0.505 RESID 220 (G): CA 44.908 44.908 45.287 -0.379 RESID 220 (G): H 8.537 8.537 8.608 -0.071 N HA C CA CB H RESID 3 (V): -0.779 ----- -0.393 -1.420 -2.059 -0.046 RESID 4 (Q): 0.432 ----- 0.737 0.106 -0.663 -0.198 RESID 5 (N): 1.808 ----- -0.046 -2.716 -0.903 -0.092 RESID 6 (L): -3.966 ----- 1.040 -0.353 -1.022 -0.546 RESID 7 (Q): -0.586 ----- 0.014 0.109 -0.631 -0.415 RESID 8 (G): 2.053 ----- 0.601 0.038 ----- 0.329 RESID 9 (Q): 1.005 ----- -0.232 -1.379 -0.847 -0.147 RESID 10 (M): -3.033 ----- 0.257 -1.680 -1.350 -0.135 RESID 11 (V): -1.124 ----- 0.480 0.664 -2.042 0.277 RESID 12 (H): -1.687 ----- ----- 0.365 1.064 -0.050 RESID 13 (Q): -0.664 ----- -0.650 -0.713 0.596 -0.057 RESID 14 (A): -0.504 ----- 0.243 -0.530 -1.594 -0.156 RESID 15 (I): -0.586 ----- -2.130 0.512 0.258 -0.303 RESID 16 (S): 0.231 ----- 0.108 -1.557 -0.603 -0.048 RESID 17 (P): ----- ----- 0.541 -0.403 -0.720 ----- RESID 18 (R): -0.781 ----- 0.699 -1.024 -0.926 -0.728 RESID 19 (T): 1.293 ----- -0.660 -0.631 -0.859 0.282 RESID 20 (L): -1.444 ----- 0.193 -0.517 -1.459 -0.528 RESID 21 (N): -1.349 ----- -0.121 -0.257 -0.491 0.176 RESID 22 (A): -0.936 ----- ----- -0.703 -0.730 -0.262 RESID 23 (W): ----- ----- -2.179 -1.866 ----- ----- RESID 24 (V): -1.118 ----- 0.838 0.334 -1.125 0.009 RESID 25 (K): -2.449 ----- 0.195 0.074 -0.974 0.129 RESID 26 (V): ----- ----- -0.464 -1.241 ----- ----- RESID 27 (V): 1.398 ----- 1.275 -0.908 ----- -0.075 RESID 28 (E): 1.060 ----- -0.754 -0.610 -0.578 0.606 RESID 29 (E): -1.471 ----- -0.166 0.287 -0.331 -0.045 RESID 30 (K): -3.787 ----- 1.028 1.009 1.394 0.022 RESID 31 (A): -0.131 ----- -2.889 -1.815 -1.826 0.391 RESID 32 (F): -2.910 ----- -1.012 1.547 -1.874 -1.008 RESID 33 (S): -3.438 ----- -1.240 0.862 -1.161 -0.584 RESID 34 (P): ----- ----- 0.579 0.538 -0.832 ----- RESID 35 (E): -1.530 ----- -1.298 -0.348 -0.012 0.712 RESID 36 (V): -2.667 ----- -0.903 -1.429 -0.854 0.246 RESID 37 (I): -0.844 ----- 0.414 0.199 -1.456 -0.068 RESID 38 (P): ----- ----- 1.295 -1.066 -1.729 ----- RESID 39 (M): -0.582 ----- -1.179 0.094 -0.719 -0.545 RESID 40 (F): -0.173 ----- 1.152 -0.003 -1.158 -0.262 RESID 41 (S): -0.065 ----- -0.625 0.548 ----- 0.264 RESID 42 (A): -1.592 ----- 0.060 -0.489 -1.223 0.192 RESID 43 (L): ----- ----- -1.548 -1.151 ----- ----- RESID 44 (S): -2.559 ----- 1.424 -0.214 0.524 -0.418 RESID 45 (E): 2.965 ----- 0.429 0.137 -1.321 -0.145 RESID 46 (G): 3.661 ----- 0.605 0.192 ----- 0.665 RESID 47 (A): -4.510 ----- 1.254 0.657 -0.152 -0.057 RESID 48 (T): -6.541 ----- -0.129 -0.727 0.420 0.669 RESID 49 (P): ----- ----- -1.586 0.436 -1.946 ----- RESID 50 (Q): -0.729 ----- 1.008 0.702 0.059 0.120 RESID 51 (D): 0.246 ----- -0.853 -0.117 0.121 0.206 RESID 52 (L): 1.324 ----- 0.170 -0.493 -2.431 -0.317 RESID 53 (N): 0.837 ----- 0.668 0.169 -0.627 0.148 RESID 54 (T): 1.805 ----- 0.299 -0.068 -1.028 0.367 RESID 55 (M): 0.861 ----- 0.817 2.837 0.621 -0.097 RESID 56 (L): 0.780 ----- -0.622 0.018 -1.077 0.481 RESID 57 (N): -1.769 ----- -1.034 -1.647 -1.028 -0.227 RESID 58 (T): -4.062 ----- -0.574 -1.807 -0.359 -0.295 RESID 59 (V): 3.975 ----- -0.134 2.816 -0.244 -0.242 RESID 60 (G): 2.184 ----- -0.760 -2.277 ----- 0.727 RESID 61 (G): 1.065 ----- -1.400 -0.959 ----- -0.057 RESID 62 (H): -2.860 ----- ----- -0.418 0.497 0.615 RESID 63 (Q): -4.170 ----- 1.050 0.392 -1.387 0.346 RESID 64 (A): -0.609 ----- 1.170 -0.179 -1.249 0.096 RESID 65 (A): 0.102 ----- -0.164 -0.483 -0.845 -0.175 RESID 66 (M): -3.187 ----- 1.288 -1.988 -2.265 -0.184 RESID 67 (Q): 1.244 ----- 0.020 -0.719 -1.736 -0.025 RESID 68 (M): 0.954 ----- 0.736 -1.009 -1.063 -0.186 RESID 69 (L): 3.381 ----- -0.343 0.532 -0.534 -0.117 RESID 70 (K): -0.881 ----- 0.174 -0.988 -1.527 -0.093 RESID 71 (E): 0.985 ----- -0.079 -0.229 -1.190 0.199 RESID 72 (T): 1.258 ----- -0.440 -0.297 -0.479 0.084 RESID 73 (I): 0.354 ----- -0.714 -0.175 -0.786 -0.425 RESID 74 (N): -1.726 ----- 1.440 -1.244 -1.140 -0.485 RESID 75 (E): 1.020 ----- 0.719 -0.140 -0.984 0.005 RESID 76 (E): 1.977 ----- 0.876 -0.735 -2.329 -0.083 RESID 77 (A): 2.973 ----- -0.678 -0.448 -1.328 0.272 RESID 78 (A): -0.894 ----- 1.649 -0.702 -1.460 -0.277 RESID 79 (E): 1.641 ----- 0.339 -0.432 -1.323 0.053 RESID 80 (W): 0.253 ----- 1.476 0.918 -0.798 -0.181 RESID 81 (D): 1.265 ----- 0.305 0.041 -1.859 0.013 RESID 82 (R): 2.352 ----- -0.098 0.571 -0.490 0.374 RESID 83 (L): 1.772 ----- -0.370 -1.480 -0.761 -0.193 RESID 84 (H): 1.514 ----- ----- -0.481 -2.449 -0.244 RESID 85 (P): ----- ----- 0.746 0.334 -1.440 ----- RESID 86 (V): -0.689 ----- 1.523 -1.151 -0.392 -0.229 RESID 87 (H): -1.219 ----- ----- -0.145 -1.602 0.167 RESID 88 (A): -0.206 ----- -0.150 -0.855 -0.775 -0.234 RESID 89 (G): 0.463 ----- -1.645 -0.191 ----- -0.276 RESID 90 (P): ----- ----- 0.737 -0.490 -1.381 ----- RESID 91 (I): 5.377 ----- -0.067 -0.308 -1.228 0.285 RESID 92 (A): 1.082 ----- -2.068 -0.857 -1.269 -0.639 RESID 93 (P): ----- ----- 0.937 -1.059 -1.229 ----- RESID 94 (G): 8.333 ----- 0.327 -0.095 ----- 0.138 RESID 95 (Q): 0.658 ----- 0.272 -0.633 -2.851 -0.105 RESID 96 (M): 0.622 ----- 0.753 -0.446 -1.461 -0.070 RESID 97 (R): -2.380 ----- -1.047 -1.537 -2.147 0.088 RESID 98 (E): -1.399 ----- -0.571 -0.955 -0.931 -0.099 RESID 99 (P): ----- ----- 0.941 0.164 ----- ----- RESID 100 (R): 1.508 ----- -0.012 -1.837 -2.153 1.243 RESID 101 (G): 8.306 ----- 0.079 0.418 ----- 2.365 RESID 102 (S): -0.894 ----- 0.860 -0.855 -1.148 0.728 RESID 103 (D): 0.007 ----- 1.781 -0.658 0.226 -0.106 RESID 104 (I): 7.055 ----- -3.814 1.242 -1.746 -0.106 RESID 105 (A): -5.844 ----- 0.265 -1.432 -1.688 -0.683 RESID 106 (G): -3.170 ----- -1.720 -1.175 ----- -0.447 RESID 107 (T): -2.151 ----- 1.414 -1.639 -0.690 0.284 RESID 108 (T): -8.010 ----- -0.180 -1.182 -0.748 -0.555 RESID 109 (S): -4.373 ----- 0.853 -3.272 1.008 -0.864 RESID 110 (T): -1.092 ----- 0.247 -1.451 0.779 0.620 RESID 111 (L): -0.544 ----- -0.307 -1.076 -1.359 0.270 RESID 112 (Q): -2.604 ----- 1.644 -0.041 -1.033 -0.656 RESID 113 (E): 1.596 ----- -1.211 -0.693 -0.836 -0.011 RESID 114 (Q): -1.181 ----- -0.440 0.135 -2.052 -0.165 RESID 115 (I): -1.621 ----- 1.396 0.127 -0.378 -0.095 RESID 116 (G): 3.023 ----- 0.388 -0.376 ----- -0.193 RESID 117 (W): -0.648 ----- -0.061 2.286 -2.319 0.330 RESID 118 (M): -1.013 ----- 0.192 0.433 0.840 0.170 RESID 119 (T): -2.895 ----- -1.449 -0.851 0.106 0.000 RESID 120 (H): 0.605 ----- ----- -0.356 -2.715 -0.617 RESID 121 (N): 0.969 ----- -1.217 -1.853 0.869 -1.055 RESID 123 (P): ----- ----- 1.244 0.931 -0.403 ----- RESID 124 (I): 0.723 ----- 1.516 1.493 -0.824 -0.434 RESID 125 (P): ----- ----- -0.199 0.382 -2.055 ----- RESID 126 (V): -2.730 ----- -0.626 -0.235 -0.848 0.932 RESID 127 (G): -1.817 ----- -0.908 -0.487 ----- -0.696 RESID 128 (E): -0.415 ----- 0.799 -1.152 -1.034 -0.073 RESID 129 (I): 1.444 ----- -1.096 -0.129 -0.489 0.069 RESID 130 (Y): -2.210 ----- 1.216 -3.963 -1.935 -0.429 RESID 131 (K): -2.499 ----- -1.162 0.240 -1.067 0.118 RESID 132 (R): -0.652 ----- 0.182 0.209 -1.283 -0.380 RESID 133 (W): 2.697 ----- -0.522 -0.846 0.232 0.281 RESID 134 (I): -0.679 ----- -0.053 -0.813 -0.573 0.464 RESID 135 (I): 1.538 ----- 0.371 0.349 -1.076 0.565 RESID 136 (L): 1.985 ----- 1.509 0.624 -0.426 -0.085 RESID 137 (G): 1.390 ----- -0.792 -0.108 ----- 0.083 RESID 138 (L): 0.769 ----- 0.295 -0.217 -0.487 1.076 RESID 139 (N): 0.122 ----- 0.137 -0.235 -0.002 0.232 RESID 140 (K): -0.362 ----- -0.265 0.160 -0.841 -0.093 RESID 141 (I): 0.285 ----- -0.047 -0.456 -0.697 -0.121 RESID 142 (V): 1.043 ----- 2.029 -0.324 -0.690 0.304 RESID 143 (R): -0.903 ----- -0.094 -0.427 -1.264 -0.499 RESID 144 (M): 1.858 ----- ----- 0.146 -0.992 -0.089 RESID 150 (I): ----- ----- 0.071 -6.941 ----- ----- RESID 151 (L): -3.862 ----- 1.573 0.395 -1.921 -0.188 RESID 152 (D): 1.335 ----- ----- 1.386 -3.310 -0.085 RESID 154 (R): ----- ----- 0.569 0.081 -1.488 ----- RESID 155 (Q): 1.852 ----- 2.054 -0.501 -3.030 -0.039 RESID 156 (G): 4.326 ----- -1.551 1.591 ----- 1.281 RESID 157 (P): ----- ----- -0.158 0.570 ----- ----- RESID 158 (K): -0.029 ----- -0.070 -1.512 -1.494 0.496 RESID 159 (E): 3.967 ----- -0.287 -0.466 0.729 -0.601 RESID 160 (P): ----- ----- 0.472 -0.180 -0.567 ----- RESID 161 (F): 3.371 ----- -0.114 0.160 -1.329 0.204 RESID 162 (R): -1.502 ----- 0.197 0.183 -0.029 0.474 RESID 163 (D): -1.443 ----- 0.151 -0.283 -1.265 -0.849 RESID 164 (Y): 2.418 ----- -0.885 -2.271 -0.722 -0.161 RESID 165 (V): 1.334 ----- -0.073 -0.697 -0.531 0.235 RESID 166 (D): -1.025 ----- -0.047 -0.084 0.245 -0.317 RESID 167 (R): -0.330 ----- 0.451 0.060 -0.962 -0.181 RESID 168 (F): 3.066 ----- ----- 0.095 ----- 0.375 RESID 193 (N): ----- ----- 1.125 -1.004 -2.809 ----- RESID 194 (A): 2.433 ----- -0.469 -0.674 -1.752 -0.283 RESID 195 (N): 1.742 ----- -2.350 -0.822 -2.497 0.755 RESID 196 (P): ----- ----- 0.845 0.066 -0.577 ----- RESID 197 (D): -1.435 ----- 0.572 0.288 -0.053 -0.987 RESID 198 (C): -2.888 ----- 0.357 1.619 -0.968 -0.744 RESID 199 (K): 0.828 ----- -0.220 0.793 -0.945 0.908 RESID 200 (T): -1.949 ----- 0.035 0.136 -0.431 -0.044 RESID 201 (I): 1.941 ----- 0.525 -0.238 -0.546 -0.392 RESID 202 (L): -1.329 ----- 1.655 -0.659 -0.435 -0.083 RESID 203 (K): 1.073 ----- 1.199 0.385 -1.912 -0.037 RESID 204 (A): -0.351 ----- 1.200 1.171 -1.861 -0.296 RESID 205 (L): -1.503 ----- 0.666 1.860 -1.426 0.170 RESID 206 (G): -2.465 ----- -3.297 -0.207 ----- -1.043 RESID 207 (P): ----- ----- 0.616 -0.913 -1.159 ----- RESID 208 (G): 3.313 ----- 1.038 0.457 ----- 0.395 RESID 209 (A): -2.679 ----- 0.049 -0.371 -0.621 -0.653 RESID 210 (T): -1.839 ----- -0.465 -0.997 0.066 0.370 RESID 211 (L): 1.029 ----- 0.357 -0.428 -1.153 0.254 RESID 212 (E): -2.209 ----- 0.861 0.110 -0.974 -0.228 RESID 213 (E): 0.951 ----- 1.303 -0.297 -0.798 0.152 RESID 214 (M): 1.354 ----- -0.988 0.120 -0.448 0.019 RESID 215 (M): -2.331 ----- 1.532 0.412 -0.362 0.341 RESID 216 (T): 1.990 ----- -0.209 -0.163 -0.656 0.272 RESID 217 (A): -1.184 ----- 1.166 0.076 -0.528 -0.176 RESID 218 (C): -4.539 ----- 1.726 1.683 -0.819 -0.355 RESID 219 (Q): 0.879 ----- 0.061 1.039 -0.446 0.066 RESID 220 (G): -2.845 ----- 0.505 -0.379 ----- -0.071 DATA CS_STAT_INFO N RMS: 2.429 ppm Count: 168 Average Difference: 0.110 +/- 2.434 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.010 ppm Count: 179 Average Difference: -0.093 +/- 1.009 ppm DATA CS_STAT_INFO CA RMS: 1.119 ppm Count: 188 Average Difference: 0.312 +/- 1.078 ppm DATA CS_STAT_INFO CB RMS: 1.277 ppm Count: 164 Average Difference: 0.955 +/- 0.851 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 168 Average Difference: 0.008 +/- 0.460 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 119.781 2.016 RESID 2 (I): C 175.076 175.076 175.789 -0.713 RESID 2 (I): CA 60.065 60.065 60.236 -0.171 RESID 2 (I): CB 36.922 36.922 40.817 -3.895 RESID 2 (I): H 8.833 8.833 8.122 0.711 RESID 3 (V): N 123.386 123.386 124.617 -1.231 RESID 3 (V): C 173.600 173.600 173.894 -0.294 RESID 3 (V): CA 58.889 58.889 60.007 -1.118 RESID 3 (V): CB 34.329 34.329 36.348 -2.019 RESID 3 (V): H 8.866 8.866 9.109 -0.243 RESID 4 (Q): N 122.509 122.509 121.286 1.223 RESID 4 (Q): C 176.878 176.878 175.534 1.344 RESID 4 (Q): CA 54.598 54.598 53.928 0.670 RESID 4 (Q): CB 29.830 29.830 29.370 0.460 RESID 4 (Q): H 8.295 8.295 8.451 -0.156 RESID 5 (N): N 124.919 124.919 120.985 3.934 RESID 5 (N): C 177.265 177.265 177.528 -0.263 RESID 5 (N): CA 50.735 50.735 52.948 -2.213 RESID 5 (N): CB 38.044 38.044 39.572 -1.528 RESID 5 (N): H 8.826 8.826 8.848 -0.022 RESID 6 (L): N 119.054 119.054 123.721 -4.667 RESID 6 (L): C 178.117 178.117 177.849 0.268 RESID 6 (L): CA 57.091 57.091 57.224 -0.133 RESID 6 (L): CB 40.486 40.486 41.300 -0.814 RESID 6 (L): H 8.122 8.122 8.688 -0.566 RESID 7 (Q): N 116.418 116.418 117.521 -1.103 RESID 7 (Q): C 176.219 176.219 176.265 -0.046 RESID 7 (Q): CA 55.744 55.744 55.702 0.042 RESID 7 (Q): CB 27.704 27.704 28.609 -0.905 RESID 7 (Q): H 7.508 7.508 8.136 -0.628 RESID 8 (G): N 108.195 108.195 106.056 2.139 RESID 8 (G): C 174.173 174.173 173.973 0.200 RESID 8 (G): CA 44.989 44.989 45.136 -0.147 RESID 8 (G): H 8.030 8.030 7.585 0.445 RESID 9 (Q): N 120.479 120.479 119.349 1.130 RESID 9 (Q): C 175.131 175.131 175.530 -0.399 RESID 9 (Q): CA 53.889 53.889 55.218 -1.329 RESID 9 (Q): CB 28.735 28.735 29.277 -0.542 RESID 9 (Q): H 7.856 7.856 8.027 -0.171 RESID 10 (M): N 121.290 121.290 123.027 -1.737 RESID 10 (M): C 175.928 175.928 176.041 -0.113 RESID 10 (M): CA 53.759 53.759 54.441 -0.682 RESID 10 (M): CB 30.347 30.347 31.149 -0.802 RESID 10 (M): H 8.403 8.403 8.599 -0.196 RESID 11 (V): N 120.364 120.364 122.893 -2.529 RESID 11 (V): C 174.208 174.208 174.516 -0.308 RESID 11 (V): CA 59.235 59.235 60.009 -0.774 RESID 11 (V): CB 34.606 34.606 35.700 -1.094 RESID 11 (V): H 9.036 9.036 9.050 -0.014 RESID 12 (H): N 121.877 121.877 122.070 -0.193 RESID 12 (H): CA 56.827 56.827 55.151 1.677 RESID 12 (H): CB 31.713 31.713 31.147 0.566 RESID 12 (H): H 8.642 8.642 8.536 0.106 RESID 13 (Q): N 126.102 126.102 127.156 -1.054 RESID 13 (Q): C 173.703 173.703 173.850 -0.147 RESID 13 (Q): CA 53.626 53.626 54.179 -0.553 RESID 13 (Q): CB 31.524 31.524 30.947 0.577 RESID 13 (Q): H 7.905 7.905 7.778 0.127 RESID 14 (A): N 125.798 125.798 126.938 -1.140 RESID 14 (A): C 178.115 178.115 177.992 0.123 RESID 14 (A): CA 51.739 51.739 52.059 -0.320 RESID 14 (A): CB 18.009 18.009 19.674 -1.665 RESID 14 (A): H 8.248 8.248 8.169 0.079 RESID 15 (I): N 121.853 121.853 118.464 3.389 RESID 15 (I): C 174.670 174.670 176.031 -1.361 RESID 15 (I): CA 61.604 61.604 61.520 0.084 RESID 15 (I): CB 37.613 37.613 38.088 -0.475 RESID 15 (I): H 8.207 8.207 8.370 -0.163 RESID 16 (S): N 123.681 123.681 122.297 1.384 RESID 16 (S): C 174.298 174.298 174.490 -0.192 RESID 16 (S): CA 55.823 55.823 57.153 -1.330 RESID 16 (S): CB 63.057 63.057 63.438 -0.381 RESID 16 (S): H 8.391 8.391 8.417 -0.026 RESID 17 (P): C 178.827 178.827 177.980 0.847 RESID 17 (P): CA 65.038 65.038 65.314 -0.276 RESID 17 (P): CB 31.142 31.142 31.749 -0.607 RESID 18 (R): N 116.467 116.467 116.163 0.304 RESID 18 (R): C 179.351 179.351 178.085 1.266 RESID 18 (R): CA 58.853 58.853 59.397 -0.544 RESID 18 (R): CB 28.926 28.926 29.148 -0.222 RESID 18 (R): H 7.914 7.914 8.579 -0.665 RESID 19 (T): N 119.838 119.838 118.199 1.639 RESID 19 (T): C 175.796 175.796 176.478 -0.682 RESID 19 (T): CA 65.919 65.919 66.515 -0.596 RESID 19 (T): CB 67.762 67.762 68.451 -0.689 RESID 19 (T): H 7.620 7.620 7.282 0.338 RESID 20 (L): N 121.383 121.383 122.969 -1.586 RESID 20 (L): C 178.591 178.591 178.632 -0.041 RESID 20 (L): CA 57.802 57.802 58.249 -0.447 RESID 20 (L): CB 40.426 40.426 41.997 -1.571 RESID 20 (L): H 7.963 7.963 8.577 -0.614 RESID 21 (N): N 116.284 116.284 117.573 -1.289 RESID 21 (N): C 177.526 177.526 177.511 0.015 RESID 21 (N): CA 55.679 55.679 56.252 -0.573 RESID 21 (N): CB 37.657 37.657 38.350 -0.693 RESID 21 (N): H 8.518 8.518 8.344 0.174 RESID 22 (A): N 122.464 122.464 123.364 -0.900 RESID 22 (A): CA 54.486 54.486 55.147 -0.661 RESID 22 (A): CB 17.409 17.409 18.097 -0.688 RESID 22 (A): H 7.686 7.686 7.972 -0.286 RESID 23 (W): C 175.906 175.906 178.114 -2.208 RESID 23 (W): CA 58.118 58.118 60.122 -2.004 RESID 24 (V): N 118.364 118.364 118.459 -0.095 RESID 24 (V): C 178.306 178.306 177.824 0.482 RESID 24 (V): CA 66.121 66.121 65.959 0.162 RESID 24 (V): CB 30.675 30.675 31.093 -0.418 RESID 24 (V): H 8.211 8.211 8.050 0.161 RESID 25 (K): N 118.058 118.058 121.262 -3.204 RESID 25 (K): C 178.704 178.704 178.625 0.079 RESID 25 (K): CA 58.386 58.386 59.464 -1.078 RESID 25 (K): CB 30.792 30.792 32.370 -1.578 RESID 25 (K): H 7.664 7.664 7.534 0.130 RESID 26 (V): C 177.469 177.469 178.009 -0.540 RESID 26 (V): CA 65.601 65.601 66.777 -1.176 RESID 27 (V): N 120.450 120.450 119.403 1.047 RESID 27 (V): C 179.017 179.017 177.665 1.352 RESID 27 (V): CA 65.332 65.332 66.297 -0.965 RESID 27 (V): H 7.267 7.267 7.387 -0.120 RESID 28 (E): N 120.013 120.013 118.788 1.225 RESID 28 (E): C 178.548 178.548 179.079 -0.531 RESID 28 (E): CA 58.829 58.829 58.960 -0.131 RESID 28 (E): CB 28.996 28.996 29.350 -0.354 RESID 28 (E): H 8.152 8.152 7.538 0.614 RESID 29 (E): N 116.341 116.341 118.524 -2.183 RESID 29 (E): C 178.425 178.425 178.814 -0.389 RESID 29 (E): CA 58.074 58.074 58.117 -0.042 RESID 29 (E): CB 29.963 29.963 30.242 -0.279 RESID 29 (E): H 8.016 8.016 8.104 -0.088 RESID 30 (K): N 115.917 115.917 119.829 -3.912 RESID 30 (K): C 176.723 176.723 175.675 1.048 RESID 30 (K): CA 54.979 54.979 54.013 0.966 RESID 30 (K): CB 31.428 31.428 30.077 1.351 RESID 30 (K): H 8.305 8.305 8.318 -0.013 RESID 31 (A): N 123.568 123.568 123.556 0.012 RESID 31 (A): C 174.002 174.002 176.761 -2.759 RESID 31 (A): CA 52.659 52.659 54.407 -1.748 RESID 31 (A): CB 16.561 16.561 18.460 -1.899 RESID 31 (A): H 7.776 7.776 7.356 0.420 RESID 32 (F): N 113.734 113.734 116.237 -2.503 RESID 32 (F): C 174.655 174.655 174.759 -0.104 RESID 32 (F): CA 57.609 57.609 56.181 1.428 RESID 32 (F): CB 36.684 36.684 38.141 -1.457 RESID 32 (F): H 7.165 7.165 8.254 -1.089 RESID 33 (S): N 114.771 114.771 118.638 -3.867 RESID 33 (S): C 173.330 173.330 174.475 -1.145 RESID 33 (S): CA 56.575 56.575 57.943 -1.367 RESID 33 (S): CB 62.710 62.710 63.386 -0.676 RESID 33 (S): H 7.103 7.103 7.536 -0.433 RESID 34 (P): C 178.587 178.587 178.433 0.154 RESID 34 (P): CA 65.758 65.758 65.532 0.226 RESID 34 (P): CB 30.853 30.853 31.832 -0.979 RESID 35 (E): N 116.146 116.146 117.136 -0.990 RESID 35 (E): C 177.344 177.344 178.546 -1.202 RESID 35 (E): CA 58.325 58.325 58.980 -0.655 RESID 35 (E): CB 28.896 28.896 28.992 -0.097 RESID 35 (E): H 8.524 8.524 8.747 -0.223 RESID 36 (V): N 117.234 117.234 119.816 -2.582 RESID 36 (V): C 176.812 176.812 177.099 -0.287 RESID 36 (V): CA 64.662 64.662 65.868 -1.206 RESID 36 (V): CB 30.815 30.815 31.926 -1.111 RESID 36 (V): H 8.182 8.182 7.934 0.248 RESID 37 (I): N 119.576 119.576 120.641 -1.065 RESID 37 (I): C 175.364 175.364 174.902 0.462 RESID 37 (I): CA 67.294 67.294 67.179 0.115 RESID 37 (I): CB 34.073 34.073 35.541 -1.468 RESID 37 (I): H 7.438 7.438 7.591 -0.153 RESID 38 (P): C 180.208 180.208 178.862 1.346 RESID 38 (P): CA 64.949 64.949 66.038 -1.089 RESID 38 (P): CB 29.647 29.647 31.412 -1.765 RESID 39 (M): N 116.366 116.366 117.200 -0.834 RESID 39 (M): C 177.328 177.328 178.400 -1.072 RESID 39 (M): CA 57.774 57.774 57.761 0.013 RESID 39 (M): CB 31.107 31.107 31.860 -0.753 RESID 39 (M): H 7.018 7.018 7.614 -0.596 RESID 40 (F): N 120.980 120.980 121.014 -0.034 RESID 40 (F): C 178.739 178.739 177.424 1.315 RESID 40 (F): CA 61.458 61.458 61.579 -0.121 RESID 40 (F): CB 37.615 37.615 38.823 -1.208 RESID 40 (F): H 8.748 8.748 8.911 -0.163 RESID 41 (S): N 114.837 114.837 114.836 0.001 RESID 41 (S): C 175.784 175.784 175.672 0.112 RESID 41 (S): CA 61.979 61.979 61.038 0.941 RESID 41 (S): H 8.327 8.327 8.108 0.219 RESID 42 (A): N 122.409 122.409 122.923 -0.514 RESID 42 (A): C 180.423 180.423 180.418 0.005 RESID 42 (A): CA 54.191 54.191 54.623 -0.431 RESID 42 (A): CB 17.418 17.418 18.813 -1.395 RESID 42 (A): H 7.703 7.703 7.448 0.255 RESID 43 (L): C 176.663 176.663 178.371 -1.708 RESID 43 (L): CA 55.701 55.701 56.933 -1.232 RESID 44 (S): N 109.630 109.630 113.106 -3.476 RESID 44 (S): C 174.789 174.789 173.527 1.262 RESID 44 (S): CA 57.060 57.060 58.216 -1.156 RESID 44 (S): CB 62.801 62.801 62.648 0.153 RESID 44 (S): H 7.083 7.083 7.500 -0.417 RESID 45 (E): N 125.573 125.573 121.656 3.917 RESID 45 (E): C 178.209 178.209 177.382 0.827 RESID 45 (E): CA 57.828 57.828 57.854 -0.026 RESID 45 (E): CB 28.286 28.286 29.511 -1.225 RESID 45 (E): H 7.005 7.005 6.980 0.025 RESID 46 (G): N 115.883 115.883 110.406 5.477 RESID 46 (G): C 174.335 174.335 174.163 0.172 RESID 46 (G): CA 45.438 45.438 45.135 0.303 RESID 46 (G): H 9.218 9.218 8.459 0.759 RESID 47 (A): N 120.289 120.289 124.728 -4.439 RESID 47 (A): C 178.457 178.457 177.053 1.404 RESID 47 (A): CA 52.699 52.699 52.085 0.614 RESID 47 (A): CB 19.300 19.300 19.546 -0.246 RESID 47 (A): H 7.425 7.425 7.470 -0.045 RESID 48 (T): N 109.456 109.456 116.265 -6.809 RESID 48 (T): C 174.625 174.625 174.525 0.100 RESID 48 (T): CA 59.497 59.497 60.279 -0.782 RESID 48 (T): CB 68.913 68.913 68.410 0.503 RESID 48 (T): H 8.714 8.714 8.154 0.560 RESID 49 (P): C 176.943 176.943 178.324 -1.381 RESID 49 (P): CA 66.751 66.751 66.322 0.429 RESID 49 (P): CB 29.736 29.736 31.591 -1.855 RESID 50 (Q): N 116.430 116.430 117.271 -0.841 RESID 50 (Q): C 178.919 178.919 177.791 1.128 RESID 50 (Q): CA 59.693 59.693 59.058 0.635 RESID 50 (Q): CB 28.084 28.084 28.044 0.040 RESID 50 (Q): H 8.343 8.343 7.852 0.491 RESID 51 (D): N 120.777 120.777 120.491 0.286 RESID 51 (D): C 178.224 178.224 179.092 -0.868 RESID 51 (D): CA 57.243 57.243 57.298 -0.055 RESID 51 (D): CB 40.659 40.659 40.477 0.182 RESID 51 (D): H 7.911 7.911 7.665 0.246 RESID 52 (L): N 120.348 120.348 119.486 0.862 RESID 52 (L): C 178.982 178.982 179.068 -0.086 RESID 52 (L): CA 57.719 57.719 58.183 -0.464 RESID 52 (L): CB 39.370 39.370 41.770 -2.400 RESID 52 (L): H 8.047 8.047 8.310 -0.263 RESID 53 (N): N 118.184 118.184 116.702 1.482 RESID 53 (N): C 178.149 178.149 177.527 0.622 RESID 53 (N): CA 56.040 56.040 56.192 -0.152 RESID 53 (N): CB 36.716 36.716 38.613 -1.897 RESID 53 (N): H 8.598 8.598 8.365 0.233 RESID 54 (T): N 120.221 120.221 117.912 2.309 RESID 54 (T): C 177.093 177.093 176.858 0.235 RESID 54 (T): CA 66.747 66.747 66.759 -0.012 RESID 54 (T): CB 67.605 67.605 68.601 -0.996 RESID 54 (T): H 8.376 8.376 8.029 0.347 RESID 55 (M): N 120.351 120.351 119.806 0.545 RESID 55 (M): C 179.471 179.471 179.334 0.137 RESID 55 (M): CA 59.922 59.922 57.694 2.228 RESID 55 (M): CB 32.091 32.091 31.708 0.383 RESID 55 (M): H 7.899 7.899 8.018 -0.119 RESID 56 (L): N 121.056 121.056 119.416 1.640 RESID 56 (L): C 178.977 178.977 179.697 -0.720 RESID 56 (L): CA 57.792 57.792 57.624 0.168 RESID 56 (L): CB 40.223 40.223 41.395 -1.172 RESID 56 (L): H 8.531 8.531 8.111 0.420 RESID 57 (N): N 116.462 116.462 118.020 -1.558 RESID 57 (N): C 177.102 177.102 177.694 -0.592 RESID 57 (N): CA 54.773 54.773 55.945 -1.172 RESID 57 (N): CB 37.592 37.592 38.714 -1.122 RESID 57 (N): H 8.376 8.376 8.612 -0.236 RESID 58 (T): N 111.759 111.759 112.950 -1.191 RESID 58 (T): C 174.958 174.958 175.886 -0.928 RESID 58 (T): CA 63.640 63.640 64.998 -1.358 RESID 58 (T): CB 69.069 69.069 69.415 -0.346 RESID 58 (T): H 7.485 7.485 7.765 -0.280 RESID 59 (V): N 120.111 120.111 116.265 3.846 RESID 59 (V): C 175.994 175.994 176.100 -0.106 RESID 59 (V): CA 62.564 62.564 59.719 2.845 RESID 59 (V): CB 30.523 30.523 31.176 -0.653 RESID 59 (V): H 7.304 7.304 7.553 -0.249 RESID 60 (G): N 113.268 113.268 111.102 2.166 RESID 60 (G): C 174.472 174.472 175.244 -0.772 RESID 60 (G): CA 44.892 44.892 47.164 -2.272 RESID 60 (G): H 8.192 8.192 7.462 0.730 RESID 61 (G): N 108.982 108.982 107.967 1.015 RESID 61 (G): C 173.931 173.931 175.355 -1.424 RESID 61 (G): CA 44.891 44.891 45.853 -0.962 RESID 61 (G): H 8.208 8.208 8.259 -0.051 RESID 62 (H): N 119.366 119.366 122.229 -2.863 RESID 62 (H): CA 55.375 55.375 55.720 -0.345 RESID 62 (H): CB 28.338 28.338 28.082 0.256 RESID 62 (H): H 8.250 8.250 7.636 0.614 RESID 63 (Q): N 120.109 120.109 125.681 -5.572 RESID 63 (Q): C 178.616 178.616 177.011 1.605 RESID 63 (Q): CA 60.120 60.120 59.753 0.367 RESID 63 (Q): CB 27.520 27.520 28.887 -1.367 RESID 63 (Q): H 8.314 8.314 7.904 0.410 RESID 64 (A): N 122.074 122.074 121.877 0.197 RESID 64 (A): C 180.645 180.645 179.016 1.629 RESID 64 (A): CA 54.781 54.781 54.709 0.072 RESID 64 (A): CB 16.830 16.830 17.914 -1.084 RESID 64 (A): H 8.641 8.641 8.422 0.219 RESID 65 (A): N 122.037 122.037 120.541 1.496 RESID 65 (A): C 179.165 179.165 178.882 0.283 RESID 65 (A): CA 54.300 54.300 54.770 -0.470 RESID 65 (A): CB 17.403 17.403 18.344 -0.941 RESID 65 (A): H 7.947 7.947 7.973 -0.026 RESID 66 (M): N 115.905 115.905 118.842 -2.937 RESID 66 (M): C 179.427 179.427 178.348 1.079 RESID 66 (M): CA 56.210 56.210 58.351 -2.141 RESID 66 (M): CB 29.680 29.680 31.989 -2.309 RESID 66 (M): H 8.328 8.328 8.503 -0.175 RESID 67 (Q): N 120.620 120.620 118.628 1.992 RESID 67 (Q): C 178.381 178.381 178.658 -0.277 RESID 67 (Q): CA 58.494 58.494 58.873 -0.379 RESID 67 (Q): CB 26.902 26.902 28.591 -1.689 RESID 67 (Q): H 8.177 8.177 8.200 -0.023 RESID 68 (M): N 119.708 119.708 118.777 0.931 RESID 68 (M): C 179.669 179.669 178.803 0.866 RESID 68 (M): CA 58.422 58.422 57.554 0.868 RESID 68 (M): CB 31.717 31.717 31.783 -0.066 RESID 68 (M): H 7.565 7.565 7.752 -0.187 RESID 69 (L): N 123.233 123.233 120.220 3.013 RESID 69 (L): C 178.454 178.454 179.102 -0.648 RESID 69 (L): CA 58.509 58.509 58.130 0.379 RESID 69 (L): CB 40.712 40.712 41.105 -0.393 RESID 69 (L): H 8.292 8.292 8.514 -0.222 RESID 70 (K): N 119.545 119.545 119.395 0.150 RESID 70 (K): C 178.891 178.891 178.910 -0.019 RESID 70 (K): CA 59.369 59.369 60.567 -1.198 RESID 70 (K): CB 30.800 30.800 32.099 -1.299 RESID 70 (K): H 8.309 8.309 8.347 -0.038 RESID 71 (E): N 119.052 119.052 118.362 0.690 RESID 71 (E): C 179.463 179.463 179.193 0.270 RESID 71 (E): CA 59.085 59.085 59.386 -0.301 RESID 71 (E): CB 28.395 28.395 29.365 -0.970 RESID 71 (E): H 8.167 8.167 7.870 0.297 RESID 72 (T): N 117.959 117.959 117.174 0.785 RESID 72 (T): C 175.916 175.916 176.854 -0.938 RESID 72 (T): CA 66.929 66.929 67.168 -0.239 RESID 72 (T): CB 68.245 68.245 68.598 -0.353 RESID 72 (T): H 7.798 7.798 7.730 0.068 RESID 73 (I): N 122.304 122.304 122.063 0.241 RESID 73 (I): C 176.862 176.862 177.664 -0.802 RESID 73 (I): CA 65.578 65.578 65.791 -0.213 RESID 73 (I): CB 37.005 37.005 37.890 -0.885 RESID 73 (I): H 8.264 8.264 8.635 -0.371 RESID 74 (N): N 116.969 116.969 117.787 -0.818 RESID 74 (N): C 178.642 178.642 177.457 1.185 RESID 74 (N): CA 55.608 55.608 56.566 -0.958 RESID 74 (N): CB 36.993 36.993 38.392 -1.399 RESID 74 (N): H 8.168 8.168 8.532 -0.364 RESID 75 (E): N 122.119 122.119 120.497 1.622 RESID 75 (E): C 179.549 179.549 178.717 0.832 RESID 75 (E): CA 58.922 58.922 59.145 -0.223 RESID 75 (E): CB 28.408 28.408 29.280 -0.872 RESID 75 (E): H 7.917 7.917 7.870 0.047 RESID 76 (E): N 120.864 120.864 119.186 1.678 RESID 76 (E): C 179.419 179.419 178.392 1.027 RESID 76 (E): CA 57.666 57.666 58.507 -0.841 RESID 76 (E): CB 26.090 26.090 28.855 -2.765 RESID 76 (E): H 8.093 8.093 8.111 -0.018 RESID 77 (A): N 124.313 124.313 121.111 3.202 RESID 77 (A): C 178.886 178.886 179.191 -0.305 RESID 77 (A): CA 54.409 54.409 55.019 -0.610 RESID 77 (A): CB 16.646 16.646 18.214 -1.568 RESID 77 (A): H 8.252 8.252 8.001 0.251 RESID 78 (A): N 119.677 119.677 120.589 -0.912 RESID 78 (A): C 181.363 181.363 179.401 1.962 RESID 78 (A): CA 54.216 54.216 54.716 -0.500 RESID 78 (A): CB 16.780 16.780 18.281 -1.501 RESID 78 (A): H 7.448 7.448 7.697 -0.249 RESID 79 (E): N 121.439 121.439 119.782 1.657 RESID 79 (E): C 178.435 178.435 178.048 0.387 RESID 79 (E): CA 58.108 58.108 58.560 -0.452 RESID 79 (E): CB 28.086 28.086 29.419 -1.333 RESID 79 (E): H 7.703 7.703 7.653 0.050 RESID 80 (W): N 121.542 121.542 121.637 -0.095 RESID 80 (W): C 179.638 179.638 177.644 1.994 RESID 80 (W): CA 61.332 61.332 60.871 0.461 RESID 80 (W): CB 28.839 28.839 29.567 -0.728 RESID 80 (W): H 8.403 8.403 8.666 -0.263 RESID 81 (D): N 120.032 120.032 117.847 2.185 RESID 81 (D): C 178.560 178.560 179.262 -0.702 RESID 81 (D): CA 57.136 57.136 57.081 0.055 RESID 81 (D): CB 38.998 38.998 40.003 -1.005 RESID 81 (D): H 8.160 8.160 8.193 -0.033 RESID 82 (R): N 121.010 121.010 120.238 0.772 RESID 82 (R): C 178.218 178.218 177.874 0.344 RESID 82 (R): CA 58.773 58.773 58.304 0.469 RESID 82 (R): CB 29.634 29.634 30.052 -0.418 RESID 82 (R): H 7.773 7.773 7.426 0.347 RESID 83 (L): N 117.073 117.073 116.862 0.211 RESID 83 (L): C 176.303 176.303 177.314 -1.011 RESID 83 (L): CA 54.728 54.728 56.204 -1.476 RESID 83 (L): CB 41.595 41.595 42.443 -0.848 RESID 83 (L): H 7.524 7.524 7.866 -0.342 RESID 84 (H): N 117.332 117.332 114.819 2.513 RESID 84 (H): CA 52.667 52.667 52.893 -0.226 RESID 84 (H): CB 26.492 26.492 28.840 -2.348 RESID 84 (H): H 7.605 7.605 7.919 -0.314 RESID 85 (P): C 177.121 177.121 176.918 0.203 RESID 85 (P): CA 62.693 62.693 62.755 -0.062 RESID 85 (P): CB 30.970 30.970 32.441 -1.471 RESID 86 (V): N 121.026 121.026 122.875 -1.849 RESID 86 (V): C 176.285 176.285 175.895 0.390 RESID 86 (V): CA 61.702 61.702 63.185 -1.483 RESID 86 (V): CB 31.980 31.980 32.602 -0.622 RESID 86 (V): H 8.128 8.128 8.255 -0.127 RESID 87 (H): N 125.331 125.331 126.348 -1.017 RESID 87 (H): CA 55.413 55.413 55.379 0.034 RESID 87 (H): CB 29.192 29.192 31.483 -2.291 RESID 87 (H): H 8.764 8.764 8.495 0.269 RESID 88 (A): N 127.669 127.669 129.349 -1.680 RESID 88 (A): C 177.486 177.486 177.709 -0.223 RESID 88 (A): CA 51.838 51.838 52.283 -0.445 RESID 88 (A): CB 18.382 18.382 19.064 -0.681 RESID 88 (A): H 8.390 8.390 8.390 0.000 RESID 89 (G): N 109.329 109.329 107.829 1.500 RESID 89 (G): C 171.236 171.236 172.697 -1.461 RESID 89 (G): CA 43.948 43.948 44.407 -0.459 RESID 89 (G): H 7.941 7.941 7.195 0.746 RESID 90 (P): C 176.958 176.958 176.146 0.812 RESID 90 (P): CA 62.511 62.511 62.791 -0.280 RESID 90 (P): CB 31.228 31.228 32.433 -1.205 RESID 91 (I): N 122.182 122.182 117.272 4.910 RESID 91 (I): C 175.783 175.783 175.708 0.075 RESID 91 (I): CA 59.715 59.715 60.167 -0.452 RESID 91 (I): CB 37.690 37.690 38.617 -0.928 RESID 91 (I): H 8.241 8.241 7.975 0.266 RESID 92 (A): N 130.752 130.752 129.951 0.801 RESID 92 (A): C 175.049 175.049 177.330 -2.281 RESID 92 (A): CA 50.053 50.053 50.627 -0.573 RESID 92 (A): CB 17.025 17.025 18.252 -1.227 RESID 92 (A): H 8.263 8.263 8.474 -0.211 RESID 93 (P): C 178.175 178.175 177.187 0.988 RESID 93 (P): CA 63.531 63.531 64.441 -0.910 RESID 93 (P): CB 30.598 30.598 31.842 -1.244 RESID 94 (G): N 112.274 112.274 104.386 7.888 RESID 94 (G): C 174.269 174.269 173.740 0.529 RESID 94 (G): CA 44.950 44.950 44.705 0.245 RESID 94 (G): H 8.613 8.613 8.046 0.567 RESID 95 (Q): N 120.049 120.049 119.353 0.696 RESID 95 (Q): C 175.195 175.195 174.704 0.491 RESID 95 (Q): CA 54.181 54.181 54.571 -0.390 RESID 95 (Q): CB 28.964 28.964 31.126 -2.162 RESID 95 (Q): H 7.788 7.788 7.834 -0.046 RESID 96 (M): N 121.542 121.542 119.657 1.885 RESID 96 (M): C 176.075 176.075 175.584 0.491 RESID 96 (M): CA 54.302 54.302 53.542 0.760 RESID 96 (M): CB 33.487 33.487 34.844 -1.357 RESID 96 (M): H 8.414 8.414 8.250 0.164 RESID 97 (R): N 123.895 123.895 122.067 1.828 RESID 97 (R): C 174.886 174.886 176.128 -1.242 RESID 97 (R): CA 54.851 54.851 56.445 -1.594 RESID 97 (R): CB 29.102 29.102 30.641 -1.539 RESID 97 (R): H 8.668 8.668 8.453 0.215 RESID 98 (E): N 123.454 123.454 123.279 0.175 RESID 98 (E): C 174.698 174.698 175.642 -0.944 RESID 98 (E): CA 53.934 53.934 54.689 -0.755 RESID 98 (E): CB 28.870 28.870 29.467 -0.597 RESID 98 (E): H 8.640 8.640 8.868 -0.228 RESID 99 (P): C 177.310 177.310 176.735 0.575 RESID 99 (P): CA 62.255 62.255 61.999 0.256 RESID 100 (R): N 122.249 122.249 121.279 0.970 RESID 100 (R): C 178.541 178.541 178.524 0.017 RESID 100 (R): CA 52.791 52.791 53.866 -1.075 RESID 100 (R): CB 29.651 29.651 31.240 -1.589 RESID 100 (R): H 9.705 9.705 8.410 1.295 RESID 101 (G): N 117.171 117.171 108.569 8.602 RESID 101 (G): C 176.082 176.082 175.791 0.291 RESID 101 (G): CA 47.978 47.978 47.679 0.299 RESID 101 (G): H 11.576 11.576 9.138 2.438 RESID 102 (S): N 115.107 115.107 115.016 0.091 RESID 102 (S): C 176.928 176.928 176.510 0.418 RESID 102 (S): CA 60.505 60.505 60.863 -0.358 RESID 102 (S): CB 61.273 61.273 62.544 -1.271 RESID 102 (S): H 9.200 9.200 8.488 0.712 RESID 103 (D): N 123.327 123.327 123.308 0.019 RESID 103 (D): C 179.792 179.792 177.876 1.916 RESID 103 (D): CA 56.436 56.436 56.996 -0.560 RESID 103 (D): CB 40.660 40.660 40.444 0.215 RESID 103 (D): H 7.313 7.313 7.396 -0.083 RESID 104 (I): N 126.089 126.089 118.996 7.093 RESID 104 (I): C 172.708 172.708 176.474 -3.766 RESID 104 (I): CA 65.268 65.268 64.002 1.266 RESID 104 (I): CB 35.733 35.733 37.444 -1.711 RESID 104 (I): H 7.376 7.376 7.451 -0.075 RESID 105 (A): N 112.574 112.574 118.097 -5.523 RESID 105 (A): C 177.245 177.245 177.429 -0.184 RESID 105 (A): CA 50.158 50.158 51.715 -1.557 RESID 105 (A): CB 17.583 17.583 19.173 -1.590 RESID 105 (A): H 6.905 6.905 7.559 -0.654 RESID 106 (G): N 102.545 102.545 106.382 -3.837 RESID 106 (G): C 173.806 173.806 175.588 -1.782 RESID 106 (G): CA 44.935 44.935 46.045 -1.110 RESID 106 (G): H 6.901 6.901 7.335 -0.434 RESID 107 (T): N 113.545 113.545 115.466 -1.921 RESID 107 (T): C 176.994 176.994 175.848 1.146 RESID 107 (T): CA 63.491 63.491 64.918 -1.427 RESID 107 (T): CB 68.163 68.163 69.009 -0.846 RESID 107 (T): H 8.167 8.167 7.952 0.215 RESID 108 (T): N 106.587 106.587 112.488 -5.901 RESID 108 (T): C 173.286 173.286 174.268 -0.982 RESID 108 (T): CA 60.644 60.644 61.527 -0.883 RESID 108 (T): CB 68.841 68.841 69.688 -0.847 RESID 108 (T): H 7.078 7.078 7.590 -0.512 RESID 109 (S): N 112.545 112.545 117.131 -4.586 RESID 109 (S): C 174.072 174.072 173.666 0.406 RESID 109 (S): CA 53.759 53.759 57.070 -3.311 RESID 109 (S): CB 65.925 65.925 66.772 -0.847 RESID 109 (S): H 7.063 7.063 7.741 -0.678 RESID 110 (T): N 113.000 113.000 113.979 -0.979 RESID 110 (T): C 175.876 175.876 175.735 0.141 RESID 110 (T): CA 59.109 59.109 60.110 -1.001 RESID 110 (T): CB 70.769 70.769 70.400 0.369 RESID 110 (T): H 8.787 8.787 8.566 0.221 RESID 111 (L): N 122.955 122.955 123.480 -0.525 RESID 111 (L): C 178.190 178.190 178.507 -0.317 RESID 111 (L): CA 57.509 57.509 57.936 -0.427 RESID 111 (L): CB 39.984 39.984 41.236 -1.252 RESID 111 (L): H 8.744 8.744 8.640 0.104 RESID 112 (Q): N 116.038 116.038 118.093 -2.055 RESID 112 (Q): C 179.694 179.694 178.369 1.325 RESID 112 (Q): CA 59.104 59.104 59.560 -0.456 RESID 112 (Q): CB 26.831 26.831 28.220 -1.389 RESID 112 (Q): H 8.087 8.087 8.846 -0.759 RESID 113 (E): N 121.141 121.141 119.657 1.484 RESID 113 (E): C 177.739 177.739 178.962 -1.223 RESID 113 (E): CA 58.363 58.363 59.093 -0.730 RESID 113 (E): CB 28.268 28.268 29.170 -0.902 RESID 113 (E): H 7.597 7.597 7.636 -0.039 RESID 114 (Q): N 118.191 118.191 119.308 -1.117 RESID 114 (Q): C 178.242 178.242 178.475 -0.233 RESID 114 (Q): CA 59.584 59.584 59.454 0.130 RESID 114 (Q): CB 26.944 26.944 28.831 -1.887 RESID 114 (Q): H 7.939 7.939 8.162 -0.223 RESID 115 (I): N 118.450 118.450 119.653 -1.203 RESID 115 (I): C 179.560 179.560 178.470 1.090 RESID 115 (I): CA 65.128 65.128 63.656 1.472 RESID 115 (I): CB 37.374 37.374 36.734 0.640 RESID 115 (I): H 8.568 8.568 8.632 -0.064 RESID 116 (G): N 111.333 111.333 108.259 3.074 RESID 116 (G): C 176.068 176.068 175.740 0.328 RESID 116 (G): CA 46.753 46.753 46.822 -0.069 RESID 116 (G): H 8.096 8.096 8.151 -0.055 RESID 117 (W): N 121.898 121.898 121.063 0.835 RESID 117 (W): C 178.922 178.922 178.205 0.717 RESID 117 (W): CA 61.621 61.621 58.762 2.859 RESID 117 (W): CB 26.857 26.857 29.482 -2.625 RESID 117 (W): H 8.209 8.209 7.806 0.403 RESID 118 (M): N 116.542 116.542 117.842 -1.300 RESID 118 (M): C 177.388 177.388 177.360 0.028 RESID 118 (M): CA 59.236 59.236 57.860 1.376 RESID 118 (M): CB 33.926 33.926 32.624 1.302 RESID 118 (M): H 8.444 8.444 8.377 0.067 RESID 119 (T): N 105.059 105.059 108.954 -3.895 RESID 119 (T): C 173.698 173.698 174.605 -0.907 RESID 119 (T): CA 60.733 60.733 61.763 -1.030 RESID 119 (T): CB 69.513 69.513 69.401 0.112 RESID 119 (T): H 7.846 7.846 7.806 0.040 RESID 120 (H): N 123.771 123.771 124.078 -0.307 RESID 120 (H): CA 56.833 56.833 56.861 -0.028 RESID 120 (H): CB 28.064 28.064 30.890 -2.826 RESID 120 (H): H 7.164 7.164 7.762 -0.598 RESID 121 (N): N 119.903 119.903 119.474 0.429 RESID 121 (N): C 172.676 172.676 173.086 -0.410 RESID 121 (N): CA 48.856 48.856 49.983 -1.127 RESID 121 (N): CB 39.097 39.097 37.896 1.201 RESID 121 (N): H 7.343 7.343 7.398 -0.055 RESID 123 (P): C 177.534 177.534 176.363 1.171 RESID 123 (P): CA 63.741 63.741 62.824 0.917 RESID 123 (P): CB 31.775 31.775 32.170 -0.395 RESID 124 (I): N 122.849 122.849 122.108 0.741 RESID 124 (I): C 176.283 176.283 174.794 1.489 RESID 124 (I): CA 58.730 58.730 57.263 1.467 RESID 124 (I): CB 37.233 37.233 38.108 -0.875 RESID 124 (I): H 8.169 8.169 8.655 -0.486 RESID 125 (P): C 176.868 176.868 178.037 -1.169 RESID 125 (P): CA 62.385 62.385 62.206 0.179 RESID 125 (P): CB 27.782 27.782 29.523 -1.741 RESID 126 (V): N 116.294 116.294 116.954 -0.660 RESID 126 (V): C 176.590 176.590 176.995 -0.405 RESID 126 (V): CA 65.363 65.363 65.680 -0.317 RESID 126 (V): CB 29.835 29.835 30.881 -1.046 RESID 126 (V): H 8.970 8.970 8.077 0.893 RESID 127 (G): N 106.447 106.447 108.434 -1.987 RESID 127 (G): C 174.703 174.703 175.544 -0.841 RESID 127 (G): CA 46.749 46.749 47.223 -0.474 RESID 127 (G): H 7.652 7.652 8.625 -0.973 RESID 128 (E): N 121.623 121.623 122.131 -0.508 RESID 128 (E): C 179.564 179.564 178.959 0.605 RESID 128 (E): CA 57.803 57.803 59.111 -1.308 RESID 128 (E): CB 28.431 28.431 29.451 -1.020 RESID 128 (E): H 7.487 7.487 7.521 -0.034 RESID 129 (I): N 121.512 121.512 120.333 1.179 RESID 129 (I): C 176.160 176.160 177.261 -1.101 RESID 129 (I): CA 64.812 64.812 65.031 -0.219 RESID 129 (I): CB 37.048 37.048 37.613 -0.565 RESID 129 (I): H 7.989 7.989 8.019 -0.030 RESID 130 (Y): N 117.173 117.173 119.389 -2.216 RESID 130 (Y): C 178.253 178.253 177.036 1.217 RESID 130 (Y): CA 55.781 55.781 59.698 -3.917 RESID 130 (Y): CB 35.821 35.821 37.715 -1.894 RESID 130 (Y): H 7.165 7.165 7.595 -0.430 RESID 131 (K): N 116.783 116.783 119.402 -2.619 RESID 131 (K): C 177.704 177.704 178.759 -1.055 RESID 131 (K): CA 59.987 59.987 59.857 0.130 RESID 131 (K): CB 31.065 31.065 32.226 -1.161 RESID 131 (K): H 7.893 7.893 7.775 0.118 RESID 132 (R): N 118.109 118.109 119.860 -1.751 RESID 132 (R): C 179.163 179.163 178.949 0.214 RESID 132 (R): CA 59.443 59.443 59.514 -0.071 RESID 132 (R): CB 28.311 28.311 29.772 -1.461 RESID 132 (R): H 7.444 7.444 7.819 -0.375 RESID 133 (W): N 122.208 122.208 118.859 3.349 RESID 133 (W): C 178.412 178.412 178.861 -0.449 RESID 133 (W): CA 57.982 57.982 58.676 -0.694 RESID 133 (W): CB 28.473 28.473 28.332 0.141 RESID 133 (W): H 7.848 7.848 7.553 0.295 RESID 134 (I): N 119.377 119.377 120.093 -0.716 RESID 134 (I): C 178.229 178.229 178.271 -0.042 RESID 134 (I): CA 64.967 64.967 65.747 -0.780 RESID 134 (I): CB 36.899 36.899 37.441 -0.542 RESID 134 (I): H 8.366 8.366 7.886 0.480 RESID 135 (I): N 121.583 121.583 119.998 1.585 RESID 135 (I): C 178.458 178.458 178.080 0.378 RESID 135 (I): CA 65.759 65.759 65.355 0.404 RESID 135 (I): CB 36.560 36.560 37.681 -1.121 RESID 135 (I): H 8.721 8.721 8.114 0.607 RESID 136 (L): N 122.910 122.910 120.910 2.000 RESID 136 (L): C 180.667 180.667 178.837 1.830 RESID 136 (L): CA 58.390 58.390 58.041 0.349 RESID 136 (L): CB 40.278 40.278 41.371 -1.093 RESID 136 (L): H 8.195 8.195 8.212 -0.017 RESID 137 (G): N 108.295 108.295 106.772 1.523 RESID 137 (G): C 175.559 175.559 176.142 -0.583 RESID 137 (G): CA 47.061 47.061 47.161 -0.100 RESID 137 (G): H 8.105 8.105 7.994 0.111 RESID 138 (L): N 123.082 123.082 122.335 0.747 RESID 138 (L): C 178.850 178.850 178.596 0.254 RESID 138 (L): CA 57.568 57.568 57.815 -0.247 RESID 138 (L): CB 40.986 40.986 41.491 -0.505 RESID 138 (L): H 9.333 9.333 8.262 1.071 RESID 139 (N): N 117.938 117.938 117.572 0.366 RESID 139 (N): C 177.742 177.742 177.396 0.346 RESID 139 (N): CA 56.583 56.583 56.791 -0.208 RESID 139 (N): CB 38.574 38.574 38.520 0.055 RESID 139 (N): H 8.607 8.607 8.343 0.264 RESID 140 (K): N 119.634 119.634 120.586 -0.952 RESID 140 (K): C 178.941 178.941 179.112 -0.171 RESID 140 (K): CA 59.532 59.532 59.334 0.198 RESID 140 (K): CB 31.590 31.590 32.388 -0.798 RESID 140 (K): H 7.489 7.489 7.552 -0.063 RESID 141 (I): N 120.495 120.495 119.781 0.714 RESID 141 (I): C 178.242 178.242 178.049 0.193 RESID 141 (I): CA 64.715 64.715 65.195 -0.480 RESID 141 (I): CB 37.361 37.361 38.171 -0.810 RESID 141 (I): H 7.820 7.820 8.021 -0.201 RESID 142 (V): N 118.963 118.963 118.806 0.157 RESID 142 (V): C 178.837 178.837 177.480 1.357 RESID 142 (V): CA 65.102 65.102 65.448 -0.346 RESID 142 (V): CB 30.802 30.802 31.221 -0.419 RESID 142 (V): H 8.420 8.420 8.359 0.061 RESID 143 (R): N 118.110 118.110 119.018 -0.908 RESID 143 (R): C 177.905 177.905 178.141 -0.236 RESID 143 (R): CA 58.020 58.020 57.927 0.093 RESID 143 (R): CB 29.103 29.103 30.575 -1.472 RESID 143 (R): H 7.513 7.513 8.056 -0.543 RESID 144 (M): N 118.063 118.063 116.195 1.868 RESID 144 (M): CA 57.002 57.002 58.052 -1.050 RESID 144 (M): CB 31.937 31.937 33.261 -1.324 RESID 144 (M): H 7.708 7.708 7.577 0.131 RESID 150 (I): C 175.950 175.950 177.289 -1.339 RESID 150 (I): CA 54.937 54.937 61.688 -6.751 RESID 151 (L): N 121.739 121.739 123.140 -1.401 RESID 151 (L): C 179.081 179.081 177.388 1.693 RESID 151 (L): CA 57.887 57.887 57.900 -0.013 RESID 151 (L): CB 40.276 40.276 42.203 -1.927 RESID 151 (L): H 8.088 8.088 7.945 0.143 RESID 152 (D): N 116.919 116.919 116.930 -0.011 RESID 152 (D): CA 54.733 54.733 53.927 0.806 RESID 152 (D): CB 37.577 37.577 41.487 -3.910 RESID 152 (D): H 8.280 8.280 8.164 0.116 RESID 154 (R): C 175.767 175.767 175.279 0.488 RESID 154 (R): CA 53.765 53.765 54.304 -0.539 RESID 154 (R): CB 31.828 31.828 33.516 -1.688 RESID 155 (Q): N 127.597 127.597 126.329 1.268 RESID 155 (Q): C 177.138 177.138 175.374 1.764 RESID 155 (Q): CA 55.402 55.402 56.000 -0.598 RESID 155 (Q): CB 26.369 26.369 29.579 -3.210 RESID 155 (Q): H 7.702 7.702 7.709 -0.007 RESID 156 (G): N 116.971 116.971 112.714 4.257 RESID 156 (G): C 173.487 173.487 175.043 -1.556 RESID 156 (G): CA 44.620 44.620 43.035 1.585 RESID 156 (G): H 9.766 9.766 8.491 1.275 RESID 157 (P): C 177.024 177.024 177.106 -0.082 RESID 157 (P): CA 65.236 65.236 64.790 0.446 RESID 158 (K): N 115.398 115.398 114.997 0.401 RESID 158 (K): C 175.647 175.647 175.545 0.102 RESID 158 (K): CA 53.552 53.552 55.218 -1.666 RESID 158 (K): CB 31.288 31.288 32.320 -1.032 RESID 158 (K): H 8.449 8.449 7.829 0.620 RESID 159 (E): N 126.015 126.015 122.005 4.010 RESID 159 (E): C 174.613 174.613 174.910 -0.297 RESID 159 (E): CA 53.094 53.094 53.533 -0.439 RESID 159 (E): CB 30.960 30.960 30.263 0.697 RESID 159 (E): H 6.965 6.965 7.578 -0.613 RESID 160 (P): C 177.549 177.549 177.089 0.460 RESID 160 (P): CA 62.981 62.981 63.162 -0.181 RESID 160 (P): CB 31.569 31.569 32.136 -0.567 RESID 161 (F): N 128.330 128.330 125.699 2.631 RESID 161 (F): C 176.802 176.802 177.089 -0.287 RESID 161 (F): CA 62.509 62.509 62.351 0.158 RESID 161 (F): CB 38.425 38.425 39.788 -1.363 RESID 161 (F): H 9.365 9.365 9.141 0.224 RESID 162 (R): N 115.935 115.935 118.856 -2.921 RESID 162 (R): C 177.306 177.306 177.893 -0.587 RESID 162 (R): CA 59.309 59.309 59.354 -0.045 RESID 162 (R): CB 28.973 28.973 29.518 -0.545 RESID 162 (R): H 8.955 8.955 8.311 0.644 RESID 163 (D): N 119.341 119.341 119.157 0.184 RESID 163 (D): C 178.200 178.200 177.902 0.298 RESID 163 (D): CA 56.673 56.673 56.687 -0.014 RESID 163 (D): CB 39.404 39.404 40.777 -1.373 RESID 163 (D): H 6.915 6.915 7.677 -0.762 RESID 164 (Y): N 124.517 124.517 121.531 2.986 RESID 164 (Y): C 176.010 176.010 177.071 -1.061 RESID 164 (Y): CA 59.022 59.022 61.330 -2.308 RESID 164 (Y): CB 37.334 37.334 38.062 -0.728 RESID 164 (Y): H 7.449 7.449 7.580 -0.131 RESID 165 (V): N 120.308 120.308 119.071 1.237 RESID 165 (V): C 177.809 177.809 177.850 -0.041 RESID 165 (V): CA 66.119 66.119 66.937 -0.818 RESID 165 (V): CB 30.516 30.516 30.787 -0.271 RESID 165 (V): H 8.233 8.233 7.930 0.303 RESID 166 (D): N 118.556 118.556 119.144 -0.588 RESID 166 (D): C 178.967 178.967 178.676 0.291 RESID 166 (D): CA 57.397 57.397 57.452 -0.055 RESID 166 (D): CB 40.402 40.402 40.687 -0.285 RESID 166 (D): H 7.477 7.477 7.736 -0.259 RESID 167 (R): N 119.305 119.305 119.281 0.024 RESID 167 (R): C 179.130 179.130 178.790 0.340 RESID 167 (R): CA 59.632 59.632 59.276 0.356 RESID 167 (R): CB 29.301 29.301 30.177 -0.876 RESID 167 (R): H 7.763 7.763 7.837 -0.074 RESID 168 (F): N 124.615 124.615 121.821 2.794 RESID 168 (F): CA 61.879 61.879 61.508 0.371 RESID 168 (F): H 8.964 8.964 8.599 0.365 RESID 193 (N): C 175.073 175.073 174.037 1.036 RESID 193 (N): CA 52.412 52.412 52.298 0.114 RESID 193 (N): CB 37.527 37.527 39.259 -1.732 RESID 194 (A): N 124.930 124.930 122.382 2.548 RESID 194 (A): C 175.707 175.707 176.504 -0.797 RESID 194 (A): CA 51.299 51.299 51.826 -0.527 RESID 194 (A): CB 17.885 17.885 19.931 -2.046 RESID 194 (A): H 7.170 7.170 7.527 -0.357 RESID 195 (N): N 119.594 119.594 118.878 0.716 RESID 195 (N): C 172.979 172.979 175.317 -2.338 RESID 195 (N): CA 50.967 50.967 52.133 -1.167 RESID 195 (N): CB 34.808 34.808 37.101 -2.293 RESID 195 (N): H 8.983 8.983 8.107 0.876 RESID 196 (P): C 178.957 178.957 177.644 1.313 RESID 196 (P): CA 66.313 66.313 66.302 0.011 RESID 196 (P): CB 31.188 31.188 31.832 -0.644 RESID 197 (D): N 115.874 115.874 116.535 -0.661 RESID 197 (D): C 179.114 179.114 178.694 0.420 RESID 197 (D): CA 56.882 56.882 56.469 0.413 RESID 197 (D): CB 40.320 40.320 40.325 -0.005 RESID 197 (D): H 7.625 7.625 8.430 -0.805 RESID 198 (C): N 116.924 116.924 119.875 -2.951 RESID 198 (C): C 176.465 176.465 176.097 0.368 RESID 198 (C): CA 63.169 63.169 61.740 1.429 RESID 198 (C): CB 27.167 27.167 28.327 -1.160 RESID 198 (C): H 8.464 8.464 9.143 -0.679 RESID 199 (K): N 122.133 122.133 120.625 1.508 RESID 199 (K): C 178.115 178.115 178.485 -0.370 RESID 199 (K): CA 60.964 60.964 60.065 0.899 RESID 199 (K): CB 31.361 31.361 32.197 -0.836 RESID 199 (K): H 9.412 9.412 8.453 0.959 RESID 200 (T): N 113.262 113.262 114.918 -1.656 RESID 200 (T): C 176.415 176.415 176.585 -0.170 RESID 200 (T): CA 66.219 66.219 66.447 -0.228 RESID 200 (T): CB 68.297 68.297 68.591 -0.294 RESID 200 (T): H 7.494 7.494 7.562 -0.068 RESID 201 (I): N 122.732 122.732 120.807 1.925 RESID 201 (I): C 178.415 178.415 178.249 0.166 RESID 201 (I): CA 63.967 63.967 64.150 -0.183 RESID 201 (I): CB 37.242 37.242 37.844 -0.602 RESID 201 (I): H 6.728 6.728 7.097 -0.369 RESID 202 (L): N 119.251 119.251 120.836 -1.585 RESID 202 (L): C 180.658 180.658 179.227 1.431 RESID 202 (L): CA 57.064 57.064 57.573 -0.509 RESID 202 (L): CB 40.987 40.987 41.610 -0.623 RESID 202 (L): H 8.385 8.385 8.468 -0.083 RESID 203 (K): N 119.240 119.240 118.588 0.652 RESID 203 (K): C 178.347 178.347 177.089 1.258 RESID 203 (K): CA 58.297 58.297 57.949 0.348 RESID 203 (K): CB 30.704 30.704 32.533 -1.829 RESID 203 (K): H 8.395 8.395 8.462 -0.067 RESID 204 (A): N 120.584 120.584 121.059 -0.475 RESID 204 (A): C 178.811 178.811 177.573 1.238 RESID 204 (A): CA 52.939 52.939 51.763 1.176 RESID 204 (A): CB 17.462 17.462 19.320 -1.858 RESID 204 (A): H 7.115 7.115 7.421 -0.306 RESID 205 (L): N 118.684 118.684 120.176 -1.492 RESID 205 (L): C 178.468 178.468 177.612 0.856 RESID 205 (L): CA 55.890 55.890 54.290 1.600 RESID 205 (L): CB 41.404 41.404 42.728 -1.324 RESID 205 (L): H 7.352 7.352 7.232 0.120 RESID 206 (G): N 104.984 104.984 107.394 -2.410 RESID 206 (G): C 171.732 171.732 174.859 -3.127 RESID 206 (G): CA 43.912 43.912 44.351 -0.439 RESID 206 (G): H 7.381 7.381 8.421 -1.040 RESID 207 (P): C 178.227 178.227 177.613 0.614 RESID 207 (P): CA 63.017 63.017 63.921 -0.904 RESID 207 (P): CB 30.945 30.945 32.099 -1.154 RESID 208 (G): N 110.320 110.320 106.825 3.495 RESID 208 (G): C 174.622 174.622 173.969 0.653 RESID 208 (G): CA 44.911 44.911 44.174 0.737 RESID 208 (G): H 8.686 8.686 8.084 0.602 RESID 209 (A): N 123.707 123.707 123.549 0.158 RESID 209 (A): C 177.737 177.737 177.352 0.385 RESID 209 (A): CA 52.003 52.003 52.662 -0.659 RESID 209 (A): CB 18.744 18.744 19.182 -0.438 RESID 209 (A): H 7.150 7.150 7.714 -0.564 RESID 210 (T): N 113.619 113.619 115.089 -1.470 RESID 210 (T): C 175.876 175.876 176.120 -0.244 RESID 210 (T): CA 60.024 60.024 60.716 -0.692 RESID 210 (T): CB 70.901 70.901 70.108 0.793 RESID 210 (T): H 8.527 8.527 7.914 0.613 RESID 211 (L): N 122.955 122.955 123.065 -0.110 RESID 211 (L): C 179.156 179.156 179.141 0.015 RESID 211 (L): CA 57.708 57.708 58.585 -0.877 RESID 211 (L): CB 40.105 40.105 41.099 -0.994 RESID 211 (L): H 8.744 8.744 8.783 -0.039 RESID 212 (E): N 117.895 117.895 119.261 -1.366 RESID 212 (E): C 179.562 179.562 178.826 0.736 RESID 212 (E): CA 59.890 59.890 59.956 -0.066 RESID 212 (E): CB 28.175 28.175 29.272 -1.097 RESID 212 (E): H 8.475 8.475 8.686 -0.211 RESID 213 (E): N 120.952 120.952 120.084 0.868 RESID 213 (E): C 180.145 180.145 178.790 1.355 RESID 213 (E): CA 58.972 58.972 59.068 -0.096 RESID 213 (E): CB 28.702 28.702 29.323 -0.621 RESID 213 (E): H 7.697 7.697 7.564 0.133 RESID 214 (M): N 120.336 120.336 118.605 1.731 RESID 214 (M): C 177.479 177.479 178.693 -1.214 RESID 214 (M): CA 59.799 59.799 57.973 1.826 RESID 214 (M): CB 32.189 32.189 31.454 0.735 RESID 214 (M): H 8.425 8.425 8.493 -0.068 RESID 215 (M): N 117.288 117.288 119.824 -2.536 RESID 215 (M): C 179.727 179.727 178.336 1.391 RESID 215 (M): CA 58.940 58.940 58.682 0.258 RESID 215 (M): CB 31.779 31.779 32.084 -0.305 RESID 215 (M): H 8.724 8.724 8.515 0.209 RESID 216 (T): N 117.071 117.071 114.582 2.489 RESID 216 (T): C 176.723 176.723 177.026 -0.303 RESID 216 (T): CA 66.075 66.075 66.650 -0.575 RESID 216 (T): CB 68.086 68.086 68.747 -0.661 RESID 216 (T): H 8.249 8.249 7.982 0.267 RESID 217 (A): N 123.326 123.326 124.703 -1.377 RESID 217 (A): C 179.598 179.598 178.640 0.958 RESID 217 (A): CA 54.428 54.428 54.480 -0.052 RESID 217 (A): CB 18.026 18.026 18.549 -0.523 RESID 217 (A): H 7.888 7.888 8.230 -0.342 RESID 218 (C): N 111.345 111.345 115.787 -4.442 RESID 218 (C): C 175.569 175.569 174.011 1.558 RESID 218 (C): CA 59.945 59.945 58.236 1.709 RESID 218 (C): CB 27.627 27.627 27.544 0.083 RESID 218 (C): H 7.323 7.323 7.706 -0.383 RESID 219 (Q): N 122.489 122.489 121.846 0.643 RESID 219 (Q): C 176.515 176.515 176.559 -0.044 RESID 219 (Q): CA 57.867 57.867 57.570 0.297 RESID 219 (Q): CB 27.685 27.685 28.922 -1.237 RESID 219 (Q): H 7.449 7.449 7.426 0.023 RESID 220 (G): N 109.961 109.961 114.449 -4.488 RESID 220 (G): C 174.537 174.537 173.946 0.591 RESID 220 (G): CA 44.908 44.908 45.447 -0.539 RESID 220 (G): H 8.537 8.537 8.728 -0.191 N HA C CA CB H RESID 3 (V): -1.231 ----- -0.294 -1.118 -2.019 -0.243 RESID 4 (Q): 1.223 ----- 1.344 0.670 0.460 -0.156 RESID 5 (N): 3.934 ----- -0.263 -2.213 -1.528 -0.022 RESID 6 (L): -4.667 ----- 0.268 -0.133 -0.814 -0.566 RESID 7 (Q): -1.103 ----- -0.046 0.042 -0.905 -0.628 RESID 8 (G): 2.139 ----- 0.200 -0.147 ----- 0.445 RESID 9 (Q): 1.130 ----- -0.399 -1.329 -0.542 -0.171 RESID 10 (M): -1.737 ----- -0.113 -0.682 -0.802 -0.196 RESID 11 (V): -2.529 ----- -0.308 -0.774 -1.094 -0.014 RESID 12 (H): -0.193 ----- ----- 1.677 0.566 0.106 RESID 13 (Q): -1.054 ----- -0.147 -0.553 0.577 0.127 RESID 14 (A): -1.140 ----- 0.123 -0.320 -1.665 0.079 RESID 15 (I): 3.389 ----- -1.361 0.084 -0.475 -0.163 RESID 16 (S): 1.384 ----- -0.192 -1.330 -0.381 -0.026 RESID 17 (P): ----- ----- 0.847 -0.276 -0.607 ----- RESID 18 (R): 0.304 ----- 1.266 -0.544 -0.222 -0.665 RESID 19 (T): 1.639 ----- -0.682 -0.596 -0.689 0.338 RESID 20 (L): -1.586 ----- -0.041 -0.447 -1.571 -0.614 RESID 21 (N): -1.289 ----- 0.015 -0.573 -0.693 0.174 RESID 22 (A): -0.900 ----- ----- -0.661 -0.688 -0.286 RESID 23 (W): ----- ----- -2.208 -2.004 ----- ----- RESID 24 (V): -0.095 ----- 0.482 0.162 -0.418 0.161 RESID 25 (K): -3.204 ----- 0.079 -1.078 -1.578 0.130 RESID 26 (V): ----- ----- -0.540 -1.176 ----- ----- RESID 27 (V): 1.047 ----- 1.352 -0.965 ----- -0.120 RESID 28 (E): 1.225 ----- -0.531 -0.131 -0.354 0.614 RESID 29 (E): -2.183 ----- -0.389 -0.042 -0.279 -0.088 RESID 30 (K): -3.912 ----- 1.048 0.966 1.351 -0.013 RESID 31 (A): 0.012 ----- -2.759 -1.748 -1.899 0.420 RESID 32 (F): -2.503 ----- -0.104 1.428 -1.457 -1.089 RESID 33 (S): -3.867 ----- -1.145 -1.367 -0.676 -0.433 RESID 34 (P): ----- ----- 0.154 0.226 -0.979 ----- RESID 35 (E): -0.990 ----- -1.202 -0.655 -0.097 -0.223 RESID 36 (V): -2.582 ----- -0.287 -1.206 -1.111 0.248 RESID 37 (I): -1.065 ----- 0.462 0.115 -1.468 -0.153 RESID 38 (P): ----- ----- 1.346 -1.089 -1.765 ----- RESID 39 (M): -0.834 ----- -1.072 0.013 -0.753 -0.596 RESID 40 (F): -0.034 ----- 1.315 -0.121 -1.208 -0.163 RESID 41 (S): 0.001 ----- 0.112 0.941 ----- 0.219 RESID 42 (A): -0.514 ----- 0.005 -0.431 -1.395 0.255 RESID 43 (L): ----- ----- -1.708 -1.232 ----- ----- RESID 44 (S): -3.476 ----- 1.262 -1.156 0.153 -0.417 RESID 45 (E): 3.917 ----- 0.827 -0.026 -1.225 0.025 RESID 46 (G): 5.477 ----- 0.172 0.303 ----- 0.759 RESID 47 (A): -4.439 ----- 1.404 0.614 -0.246 -0.045 RESID 48 (T): -6.809 ----- 0.100 -0.782 0.503 0.560 RESID 49 (P): ----- ----- -1.381 0.429 -1.855 ----- RESID 50 (Q): -0.841 ----- 1.128 0.635 0.040 0.491 RESID 51 (D): 0.286 ----- -0.868 -0.055 0.182 0.246 RESID 52 (L): 0.862 ----- -0.086 -0.464 -2.400 -0.263 RESID 53 (N): 1.482 ----- 0.622 -0.152 -1.897 0.233 RESID 54 (T): 2.309 ----- 0.235 -0.012 -0.996 0.347 RESID 55 (M): 0.545 ----- 0.137 2.228 0.383 -0.119 RESID 56 (L): 1.640 ----- -0.720 0.168 -1.172 0.420 RESID 57 (N): -1.558 ----- -0.592 -1.172 -1.122 -0.236 RESID 58 (T): -1.191 ----- -0.928 -1.358 -0.346 -0.280 RESID 59 (V): 3.846 ----- -0.106 2.845 -0.653 -0.249 RESID 60 (G): 2.166 ----- -0.772 -2.272 ----- 0.730 RESID 61 (G): 1.015 ----- -1.424 -0.962 ----- -0.051 RESID 62 (H): -2.863 ----- ----- -0.345 0.256 0.614 RESID 63 (Q): -5.572 ----- 1.605 0.367 -1.367 0.410 RESID 64 (A): 0.197 ----- 1.629 0.072 -1.084 0.219 RESID 65 (A): 1.496 ----- 0.283 -0.470 -0.941 -0.026 RESID 66 (M): -2.937 ----- 1.079 -2.141 -2.309 -0.175 RESID 67 (Q): 1.992 ----- -0.277 -0.379 -1.689 -0.023 RESID 68 (M): 0.931 ----- 0.866 0.868 -0.066 -0.187 RESID 69 (L): 3.013 ----- -0.648 0.379 -0.393 -0.222 RESID 70 (K): 0.150 ----- -0.019 -1.198 -1.299 -0.038 RESID 71 (E): 0.690 ----- 0.270 -0.301 -0.970 0.297 RESID 72 (T): 0.785 ----- -0.938 -0.239 -0.353 0.068 RESID 73 (I): 0.241 ----- -0.802 -0.213 -0.885 -0.371 RESID 74 (N): -0.818 ----- 1.185 -0.958 -1.399 -0.364 RESID 75 (E): 1.622 ----- 0.832 -0.223 -0.872 0.047 RESID 76 (E): 1.678 ----- 1.027 -0.841 -2.765 -0.018 RESID 77 (A): 3.202 ----- -0.305 -0.610 -1.568 0.251 RESID 78 (A): -0.912 ----- 1.962 -0.500 -1.501 -0.249 RESID 79 (E): 1.657 ----- 0.387 -0.452 -1.333 0.050 RESID 80 (W): -0.095 ----- 1.994 0.461 -0.728 -0.263 RESID 81 (D): 2.185 ----- -0.702 0.055 -1.005 -0.033 RESID 82 (R): 0.772 ----- 0.344 0.469 -0.418 0.347 RESID 83 (L): 0.211 ----- -1.011 -1.476 -0.848 -0.342 RESID 84 (H): 2.513 ----- ----- -0.226 -2.348 -0.314 RESID 85 (P): ----- ----- 0.203 -0.062 -1.471 ----- RESID 86 (V): -1.849 ----- 0.390 -1.483 -0.622 -0.127 RESID 87 (H): -1.017 ----- ----- 0.034 -2.291 0.269 RESID 88 (A): -1.680 ----- -0.223 -0.445 -0.681 0.000 RESID 89 (G): 1.500 ----- -1.461 -0.459 ----- 0.746 RESID 90 (P): ----- ----- 0.812 -0.280 -1.205 ----- RESID 91 (I): 4.910 ----- 0.075 -0.452 -0.928 0.266 RESID 92 (A): 0.801 ----- -2.281 -0.573 -1.227 -0.211 RESID 93 (P): ----- ----- 0.988 -0.910 -1.244 ----- RESID 94 (G): 7.888 ----- 0.529 0.245 ----- 0.567 RESID 95 (Q): 0.696 ----- 0.491 -0.390 -2.162 -0.046 RESID 96 (M): 1.885 ----- 0.491 0.760 -1.357 0.164 RESID 97 (R): 1.828 ----- -1.242 -1.594 -1.539 0.215 RESID 98 (E): 0.175 ----- -0.944 -0.755 -0.597 -0.228 RESID 99 (P): ----- ----- 0.575 0.256 ----- ----- RESID 100 (R): 0.970 ----- 0.017 -1.075 -1.589 1.295 RESID 101 (G): 8.602 ----- 0.291 0.299 ----- 2.438 RESID 102 (S): 0.091 ----- 0.418 -0.358 -1.271 0.712 RESID 103 (D): 0.019 ----- 1.916 -0.560 0.215 -0.083 RESID 104 (I): 7.093 ----- -3.766 1.266 -1.711 -0.075 RESID 105 (A): -5.523 ----- -0.184 -1.557 -1.590 -0.654 RESID 106 (G): -3.837 ----- -1.782 -1.110 ----- -0.434 RESID 107 (T): -1.921 ----- 1.146 -1.427 -0.846 0.215 RESID 108 (T): -5.901 ----- -0.982 -0.883 -0.847 -0.512 RESID 109 (S): -4.586 ----- 0.406 -3.311 -0.847 -0.678 RESID 110 (T): -0.979 ----- 0.141 -1.001 0.369 0.221 RESID 111 (L): -0.525 ----- -0.317 -0.427 -1.252 0.104 RESID 112 (Q): -2.055 ----- 1.325 -0.456 -1.389 -0.759 RESID 113 (E): 1.484 ----- -1.223 -0.730 -0.902 -0.039 RESID 114 (Q): -1.117 ----- -0.233 0.130 -1.887 -0.223 RESID 115 (I): -1.203 ----- 1.090 1.472 0.640 -0.064 RESID 116 (G): 3.074 ----- 0.328 -0.069 ----- -0.055 RESID 117 (W): 0.835 ----- 0.717 2.859 -2.625 0.403 RESID 118 (M): -1.300 ----- 0.028 1.376 1.302 0.067 RESID 119 (T): -3.895 ----- -0.907 -1.030 0.112 0.040 RESID 120 (H): -0.307 ----- ----- -0.028 -2.826 -0.598 RESID 121 (N): 0.429 ----- -0.410 -1.127 1.201 -0.055 RESID 123 (P): ----- ----- 1.171 0.917 -0.395 ----- RESID 124 (I): 0.741 ----- 1.489 1.467 -0.875 -0.486 RESID 125 (P): ----- ----- -1.169 0.179 -1.741 ----- RESID 126 (V): -0.660 ----- -0.405 -0.317 -1.046 0.893 RESID 127 (G): -1.987 ----- -0.841 -0.474 ----- -0.973 RESID 128 (E): -0.508 ----- 0.605 -1.308 -1.020 -0.034 RESID 129 (I): 1.179 ----- -1.101 -0.219 -0.565 -0.030 RESID 130 (Y): -2.216 ----- 1.217 -3.917 -1.894 -0.430 RESID 131 (K): -2.619 ----- -1.055 0.130 -1.161 0.118 RESID 132 (R): -1.751 ----- 0.214 -0.071 -1.461 -0.375 RESID 133 (W): 3.349 ----- -0.449 -0.694 0.141 0.295 RESID 134 (I): -0.716 ----- -0.042 -0.780 -0.542 0.480 RESID 135 (I): 1.585 ----- 0.378 0.404 -1.121 0.607 RESID 136 (L): 2.000 ----- 1.830 0.349 -1.093 -0.017 RESID 137 (G): 1.523 ----- -0.583 -0.100 ----- 0.111 RESID 138 (L): 0.747 ----- 0.254 -0.247 -0.505 1.071 RESID 139 (N): 0.366 ----- 0.346 -0.208 0.055 0.264 RESID 140 (K): -0.952 ----- -0.171 0.198 -0.798 -0.063 RESID 141 (I): 0.714 ----- 0.193 -0.480 -0.810 -0.201 RESID 142 (V): 0.157 ----- 1.357 -0.346 -0.419 0.061 RESID 143 (R): -0.908 ----- -0.236 0.093 -1.472 -0.543 RESID 144 (M): 1.868 ----- ----- -1.050 -1.324 0.131 RESID 150 (I): ----- ----- -1.339 -6.751 ----- ----- RESID 151 (L): -1.401 ----- 1.693 -0.013 -1.927 0.143 RESID 152 (D): -0.011 ----- ----- 0.806 -3.910 0.116 RESID 154 (R): ----- ----- 0.488 -0.539 -1.688 ----- RESID 155 (Q): 1.268 ----- 1.764 -0.598 -3.210 -0.007 RESID 156 (G): 4.257 ----- -1.556 1.585 ----- 1.275 RESID 157 (P): ----- ----- -0.082 0.446 ----- ----- RESID 158 (K): 0.401 ----- 0.102 -1.666 -1.032 0.620 RESID 159 (E): 4.010 ----- -0.297 -0.439 0.697 -0.613 RESID 160 (P): ----- ----- 0.460 -0.181 -0.567 ----- RESID 161 (F): 2.631 ----- -0.287 0.158 -1.363 0.224 RESID 162 (R): -2.921 ----- -0.587 -0.045 -0.545 0.644 RESID 163 (D): 0.184 ----- 0.298 -0.014 -1.373 -0.762 RESID 164 (Y): 2.986 ----- -1.061 -2.308 -0.728 -0.131 RESID 165 (V): 1.237 ----- -0.041 -0.818 -0.271 0.303 RESID 166 (D): -0.588 ----- 0.291 -0.055 -0.285 -0.259 RESID 167 (R): 0.024 ----- 0.340 0.356 -0.876 -0.074 RESID 168 (F): 2.794 ----- ----- 0.371 ----- 0.365 RESID 193 (N): ----- ----- 1.036 0.114 -1.732 ----- RESID 194 (A): 2.548 ----- -0.797 -0.527 -2.046 -0.357 RESID 195 (N): 0.716 ----- -2.338 -1.167 -2.293 0.876 RESID 196 (P): ----- ----- 1.313 0.011 -0.644 ----- RESID 197 (D): -0.661 ----- 0.420 0.413 -0.005 -0.805 RESID 198 (C): -2.951 ----- 0.368 1.429 -1.160 -0.679 RESID 199 (K): 1.508 ----- -0.370 0.899 -0.836 0.959 RESID 200 (T): -1.656 ----- -0.170 -0.228 -0.294 -0.068 RESID 201 (I): 1.925 ----- 0.166 -0.183 -0.602 -0.369 RESID 202 (L): -1.585 ----- 1.431 -0.509 -0.623 -0.083 RESID 203 (K): 0.652 ----- 1.258 0.348 -1.829 -0.067 RESID 204 (A): -0.475 ----- 1.238 1.176 -1.858 -0.306 RESID 205 (L): -1.492 ----- 0.856 1.600 -1.324 0.120 RESID 206 (G): -2.410 ----- -3.127 -0.439 ----- -1.040 RESID 207 (P): ----- ----- 0.614 -0.904 -1.154 ----- RESID 208 (G): 3.495 ----- 0.653 0.737 ----- 0.602 RESID 209 (A): 0.158 ----- 0.385 -0.659 -0.438 -0.564 RESID 210 (T): -1.470 ----- -0.244 -0.692 0.793 0.613 RESID 211 (L): -0.110 ----- 0.015 -0.877 -0.994 -0.039 RESID 212 (E): -1.366 ----- 0.736 -0.066 -1.097 -0.211 RESID 213 (E): 0.868 ----- 1.355 -0.096 -0.621 0.133 RESID 214 (M): 1.731 ----- -1.214 1.826 0.735 -0.068 RESID 215 (M): -2.536 ----- 1.391 0.258 -0.305 0.209 RESID 216 (T): 2.489 ----- -0.303 -0.575 -0.661 0.267 RESID 217 (A): -1.377 ----- 0.958 -0.052 -0.523 -0.342 RESID 218 (C): -4.442 ----- 1.558 1.709 0.083 -0.383 RESID 219 (Q): 0.643 ----- -0.044 0.297 -1.237 0.023 RESID 220 (G): -4.488 ----- 0.591 -0.539 ----- -0.191 DATA CS_STAT_INFO N RMS: 2.450 ppm Count: 168 Average Difference: -0.040 +/- 2.457 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.995 ppm Count: 179 Average Difference: -0.050 +/- 0.996 ppm DATA CS_STAT_INFO CA RMS: 1.089 ppm Count: 188 Average Difference: 0.290 +/- 1.052 ppm DATA CS_STAT_INFO CB RMS: 1.283 ppm Count: 164 Average Difference: 0.942 +/- 0.874 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 168 Average Difference: -0.018 +/- 0.461 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 117.386 4.411 RESID 2 (I): C 175.076 175.076 174.799 0.277 RESID 2 (I): CA 60.065 60.065 59.857 0.208 RESID 2 (I): CB 36.922 36.922 41.016 -4.094 RESID 2 (I): H 8.833 8.833 8.061 0.772 RESID 3 (V): N 123.386 123.386 123.758 -0.372 RESID 3 (V): C 173.600 173.600 174.020 -0.420 RESID 3 (V): CA 58.889 58.889 60.236 -1.347 RESID 3 (V): CB 34.329 34.329 36.615 -2.286 RESID 3 (V): H 8.866 8.866 8.960 -0.094 RESID 4 (Q): N 122.509 122.509 122.457 0.052 RESID 4 (Q): C 176.878 176.878 175.776 1.102 RESID 4 (Q): CA 54.598 54.598 54.316 0.282 RESID 4 (Q): CB 29.830 29.830 30.640 -0.809 RESID 4 (Q): H 8.295 8.295 8.407 -0.112 RESID 5 (N): N 124.919 124.919 123.648 1.271 RESID 5 (N): C 177.265 177.265 177.334 -0.069 RESID 5 (N): CA 50.735 50.735 53.621 -2.886 RESID 5 (N): CB 38.044 38.044 39.058 -1.014 RESID 5 (N): H 8.826 8.826 8.828 -0.002 RESID 6 (L): N 119.054 119.054 121.871 -2.817 RESID 6 (L): C 178.117 178.117 177.205 0.912 RESID 6 (L): CA 57.091 57.091 57.348 -0.257 RESID 6 (L): CB 40.486 40.486 41.608 -1.122 RESID 6 (L): H 8.122 8.122 8.652 -0.530 RESID 7 (Q): N 116.418 116.418 117.400 -0.982 RESID 7 (Q): C 176.219 176.219 176.500 -0.281 RESID 7 (Q): CA 55.744 55.744 55.600 0.144 RESID 7 (Q): CB 27.704 27.704 28.161 -0.457 RESID 7 (Q): H 7.508 7.508 7.828 -0.320 RESID 8 (G): N 108.195 108.195 107.434 0.761 RESID 8 (G): C 174.173 174.173 173.935 0.238 RESID 8 (G): CA 44.989 44.989 45.115 -0.126 RESID 8 (G): H 8.030 8.030 7.680 0.350 RESID 9 (Q): N 120.479 120.479 118.998 1.481 RESID 9 (Q): C 175.131 175.131 175.327 -0.196 RESID 9 (Q): CA 53.889 53.889 55.336 -1.447 RESID 9 (Q): CB 28.735 28.735 29.323 -0.588 RESID 9 (Q): H 7.856 7.856 7.974 -0.118 RESID 10 (M): N 121.290 121.290 122.791 -1.501 RESID 10 (M): C 175.928 175.928 176.053 -0.125 RESID 10 (M): CA 53.759 53.759 54.788 -1.029 RESID 10 (M): CB 30.347 30.347 31.958 -1.611 RESID 10 (M): H 8.403 8.403 8.632 -0.229 RESID 11 (V): N 120.364 120.364 123.788 -3.424 RESID 11 (V): C 174.208 174.208 174.518 -0.310 RESID 11 (V): CA 59.235 59.235 59.405 -0.170 RESID 11 (V): CB 34.606 34.606 35.911 -1.306 RESID 11 (V): H 9.036 9.036 8.982 0.054 RESID 12 (H): N 121.877 121.877 119.697 2.180 RESID 12 (H): CA 56.827 56.827 53.994 2.833 RESID 12 (H): CB 31.713 31.713 29.939 1.774 RESID 12 (H): H 8.642 8.642 7.582 1.060 RESID 13 (Q): N 126.102 126.102 124.633 1.469 RESID 13 (Q): C 173.703 173.703 174.352 -0.649 RESID 13 (Q): CA 53.626 53.626 54.429 -0.803 RESID 13 (Q): CB 31.524 31.524 30.710 0.814 RESID 13 (Q): H 7.905 7.905 8.146 -0.241 RESID 14 (A): N 125.798 125.798 129.140 -3.342 RESID 14 (A): C 178.115 178.115 178.056 0.059 RESID 14 (A): CA 51.739 51.739 52.337 -0.598 RESID 14 (A): CB 18.009 18.009 19.555 -1.546 RESID 14 (A): H 8.248 8.248 8.391 -0.143 RESID 15 (I): N 121.853 121.853 121.887 -0.034 RESID 15 (I): C 174.670 174.670 176.628 -1.958 RESID 15 (I): CA 61.604 61.604 61.630 -0.026 RESID 15 (I): CB 37.613 37.613 37.939 -0.326 RESID 15 (I): H 8.207 8.207 8.458 -0.251 RESID 16 (S): N 123.681 123.681 121.533 2.148 RESID 16 (S): C 174.298 174.298 174.627 -0.329 RESID 16 (S): CA 55.823 55.823 56.822 -0.999 RESID 16 (S): CB 63.057 63.057 63.984 -0.927 RESID 16 (S): H 8.391 8.391 8.263 0.128 RESID 17 (P): C 178.827 178.827 178.068 0.759 RESID 17 (P): CA 65.038 65.038 65.205 -0.167 RESID 17 (P): CB 31.142 31.142 31.824 -0.682 RESID 18 (R): N 116.467 116.467 116.376 0.091 RESID 18 (R): C 179.351 179.351 178.333 1.018 RESID 18 (R): CA 58.853 58.853 60.296 -1.443 RESID 18 (R): CB 28.926 28.926 29.996 -1.070 RESID 18 (R): H 7.914 7.914 7.728 0.186 RESID 19 (T): N 119.838 119.838 115.561 4.277 RESID 19 (T): C 175.796 175.796 176.391 -0.595 RESID 19 (T): CA 65.919 65.919 65.800 0.119 RESID 19 (T): CB 67.762 67.762 68.297 -0.535 RESID 19 (T): H 7.620 7.620 7.348 0.272 RESID 20 (L): N 121.383 121.383 122.950 -1.567 RESID 20 (L): C 178.591 178.591 179.626 -1.035 RESID 20 (L): CA 57.802 57.802 58.178 -0.376 RESID 20 (L): CB 40.426 40.426 41.638 -1.212 RESID 20 (L): H 7.963 7.963 8.567 -0.604 RESID 21 (N): N 116.284 116.284 117.573 -1.289 RESID 21 (N): C 177.526 177.526 177.715 -0.189 RESID 21 (N): CA 55.679 55.679 56.013 -0.334 RESID 21 (N): CB 37.657 37.657 37.827 -0.170 RESID 21 (N): H 8.518 8.518 8.330 0.188 RESID 22 (A): N 122.464 122.464 123.663 -1.199 RESID 22 (A): CA 54.486 54.486 55.180 -0.694 RESID 22 (A): CB 17.409 17.409 18.181 -0.772 RESID 22 (A): H 7.686 7.686 8.018 -0.332 RESID 23 (W): C 175.906 175.906 178.126 -2.220 RESID 23 (W): CA 58.118 58.118 60.062 -1.944 RESID 24 (V): N 118.364 118.364 119.522 -1.158 RESID 24 (V): C 178.306 178.306 177.564 0.742 RESID 24 (V): CA 66.121 66.121 65.950 0.171 RESID 24 (V): CB 30.675 30.675 31.907 -1.232 RESID 24 (V): H 8.211 8.211 8.193 0.018 RESID 25 (K): N 118.058 118.058 120.395 -2.337 RESID 25 (K): C 178.704 178.704 178.798 -0.094 RESID 25 (K): CA 58.386 58.386 59.543 -1.157 RESID 25 (K): CB 30.792 30.792 32.391 -1.599 RESID 25 (K): H 7.664 7.664 7.534 0.130 RESID 26 (V): C 177.469 177.469 177.748 -0.279 RESID 26 (V): CA 65.601 65.601 66.702 -1.101 RESID 27 (V): N 120.450 120.450 119.136 1.314 RESID 27 (V): C 179.017 179.017 177.900 1.117 RESID 27 (V): CA 65.332 65.332 66.167 -0.835 RESID 27 (V): H 7.267 7.267 7.416 -0.149 RESID 28 (E): N 120.013 120.013 118.945 1.068 RESID 28 (E): C 178.548 178.548 179.150 -0.602 RESID 28 (E): CA 58.829 58.829 59.280 -0.451 RESID 28 (E): CB 28.996 28.996 29.506 -0.510 RESID 28 (E): H 8.152 8.152 7.524 0.628 RESID 29 (E): N 116.341 116.341 118.633 -2.292 RESID 29 (E): C 178.425 178.425 178.721 -0.296 RESID 29 (E): CA 58.074 58.074 58.095 -0.021 RESID 29 (E): CB 29.963 29.963 30.292 -0.329 RESID 29 (E): H 8.016 8.016 8.005 0.011 RESID 30 (K): N 115.917 115.917 120.228 -4.311 RESID 30 (K): C 176.723 176.723 175.650 1.073 RESID 30 (K): CA 54.979 54.979 54.312 0.666 RESID 30 (K): CB 31.428 31.428 30.411 1.017 RESID 30 (K): H 8.305 8.305 8.280 0.025 RESID 31 (A): N 123.568 123.568 123.086 0.482 RESID 31 (A): C 174.002 174.002 176.914 -2.912 RESID 31 (A): CA 52.659 52.659 54.445 -1.786 RESID 31 (A): CB 16.561 16.561 18.589 -2.028 RESID 31 (A): H 7.776 7.776 7.278 0.498 RESID 32 (F): N 113.734 113.734 117.220 -3.486 RESID 32 (F): C 174.655 174.655 174.492 0.163 RESID 32 (F): CA 57.609 57.609 55.991 1.618 RESID 32 (F): CB 36.684 36.684 38.166 -1.482 RESID 32 (F): H 7.165 7.165 8.132 -0.967 RESID 33 (S): N 114.771 114.771 118.890 -4.119 RESID 33 (S): C 173.330 173.330 174.197 -0.867 RESID 33 (S): CA 56.575 56.575 58.013 -1.438 RESID 33 (S): CB 62.710 62.710 63.145 -0.435 RESID 33 (S): H 7.103 7.103 7.580 -0.477 RESID 34 (P): C 178.587 178.587 178.305 0.282 RESID 34 (P): CA 65.758 65.758 65.299 0.460 RESID 34 (P): CB 30.853 30.853 31.770 -0.917 RESID 35 (E): N 116.146 116.146 115.462 0.684 RESID 35 (E): C 177.344 177.344 178.649 -1.305 RESID 35 (E): CA 58.325 58.325 59.138 -0.813 RESID 35 (E): CB 28.896 28.896 28.760 0.136 RESID 35 (E): H 8.524 8.524 8.791 -0.267 RESID 36 (V): N 117.234 117.234 120.032 -2.798 RESID 36 (V): C 176.812 176.812 177.776 -0.964 RESID 36 (V): CA 64.662 64.662 66.326 -1.663 RESID 36 (V): CB 30.815 30.815 31.515 -0.699 RESID 36 (V): H 8.182 8.182 7.983 0.199 RESID 37 (I): N 119.576 119.576 120.316 -0.740 RESID 37 (I): C 175.364 175.364 174.896 0.468 RESID 37 (I): CA 67.294 67.294 67.236 0.058 RESID 37 (I): CB 34.073 34.073 35.555 -1.482 RESID 37 (I): H 7.438 7.438 7.541 -0.103 RESID 38 (P): C 180.208 180.208 178.875 1.333 RESID 38 (P): CA 64.949 64.949 66.042 -1.093 RESID 38 (P): CB 29.647 29.647 31.415 -1.768 RESID 39 (M): N 116.366 116.366 117.222 -0.856 RESID 39 (M): C 177.328 177.328 178.415 -1.087 RESID 39 (M): CA 57.774 57.774 57.823 -0.049 RESID 39 (M): CB 31.107 31.107 31.899 -0.792 RESID 39 (M): H 7.018 7.018 7.612 -0.594 RESID 40 (F): N 120.980 120.980 121.045 -0.065 RESID 40 (F): C 178.739 178.739 177.452 1.287 RESID 40 (F): CA 61.458 61.458 61.507 -0.049 RESID 40 (F): CB 37.615 37.615 38.951 -1.336 RESID 40 (F): H 8.748 8.748 8.957 -0.209 RESID 41 (S): N 114.837 114.837 114.960 -0.123 RESID 41 (S): C 175.784 175.784 176.608 -0.824 RESID 41 (S): CA 61.979 61.979 61.206 0.773 RESID 41 (S): H 8.327 8.327 8.060 0.267 RESID 42 (A): N 122.409 122.409 124.092 -1.683 RESID 42 (A): C 180.423 180.423 180.318 0.105 RESID 42 (A): CA 54.191 54.191 54.710 -0.519 RESID 42 (A): CB 17.418 17.418 18.555 -1.137 RESID 42 (A): H 7.703 7.703 7.551 0.152 RESID 43 (L): C 176.663 176.663 178.433 -1.770 RESID 43 (L): CA 55.701 55.701 56.966 -1.265 RESID 44 (S): N 109.630 109.630 112.456 -2.826 RESID 44 (S): C 174.789 174.789 173.821 0.968 RESID 44 (S): CA 57.060 57.060 58.010 -0.950 RESID 44 (S): CB 62.801 62.801 62.544 0.257 RESID 44 (S): H 7.083 7.083 7.535 -0.453 RESID 45 (E): N 125.573 125.573 121.808 3.765 RESID 45 (E): C 178.209 178.209 177.555 0.654 RESID 45 (E): CA 57.828 57.828 57.497 0.331 RESID 45 (E): CB 28.286 28.286 29.157 -0.871 RESID 45 (E): H 7.005 7.005 7.222 -0.217 RESID 46 (G): N 115.883 115.883 110.906 4.977 RESID 46 (G): C 174.335 174.335 173.943 0.392 RESID 46 (G): CA 45.438 45.438 45.197 0.241 RESID 46 (G): H 9.218 9.218 8.620 0.598 RESID 47 (A): N 120.289 120.289 124.770 -4.481 RESID 47 (A): C 178.457 178.457 177.056 1.401 RESID 47 (A): CA 52.699 52.699 52.063 0.636 RESID 47 (A): CB 19.300 19.300 19.531 -0.231 RESID 47 (A): H 7.425 7.425 7.464 -0.039 RESID 48 (T): N 109.456 109.456 116.243 -6.787 RESID 48 (T): C 174.625 174.625 174.509 0.116 RESID 48 (T): CA 59.497 59.497 60.260 -0.763 RESID 48 (T): CB 68.913 68.913 68.376 0.537 RESID 48 (T): H 8.714 8.714 8.111 0.603 RESID 49 (P): C 176.943 176.943 178.418 -1.475 RESID 49 (P): CA 66.751 66.751 66.263 0.488 RESID 49 (P): CB 29.736 29.736 31.560 -1.824 RESID 50 (Q): N 116.430 116.430 116.954 -0.524 RESID 50 (Q): C 178.919 178.919 177.959 0.960 RESID 50 (Q): CA 59.693 59.693 59.169 0.524 RESID 50 (Q): CB 28.084 28.084 27.762 0.322 RESID 50 (Q): H 8.343 8.343 8.318 0.025 RESID 51 (D): N 120.777 120.777 120.487 0.290 RESID 51 (D): C 178.224 178.224 179.061 -0.837 RESID 51 (D): CA 57.243 57.243 57.262 -0.019 RESID 51 (D): CB 40.659 40.659 40.405 0.254 RESID 51 (D): H 7.911 7.911 7.634 0.277 RESID 52 (L): N 120.348 120.348 119.668 0.680 RESID 52 (L): C 178.982 178.982 179.148 -0.166 RESID 52 (L): CA 57.719 57.719 58.314 -0.595 RESID 52 (L): CB 39.370 39.370 41.801 -2.431 RESID 52 (L): H 8.047 8.047 8.268 -0.221 RESID 53 (N): N 118.184 118.184 117.644 0.540 RESID 53 (N): C 178.149 178.149 177.606 0.543 RESID 53 (N): CA 56.040 56.040 56.669 -0.629 RESID 53 (N): CB 36.716 36.716 38.529 -1.813 RESID 53 (N): H 8.598 8.598 8.397 0.201 RESID 54 (T): N 120.221 120.221 118.405 1.816 RESID 54 (T): C 177.093 177.093 176.486 0.607 RESID 54 (T): CA 66.747 66.747 66.803 -0.056 RESID 54 (T): CB 67.605 67.605 68.634 -1.029 RESID 54 (T): H 8.376 8.376 8.057 0.319 RESID 55 (M): N 120.351 120.351 119.546 0.805 RESID 55 (M): C 179.471 179.471 178.808 0.663 RESID 55 (M): CA 59.922 59.922 57.174 2.748 RESID 55 (M): CB 32.091 32.091 31.482 0.609 RESID 55 (M): H 7.899 7.899 8.007 -0.108 RESID 56 (L): N 121.056 121.056 120.271 0.785 RESID 56 (L): C 178.977 178.977 179.571 -0.594 RESID 56 (L): CA 57.792 57.792 58.164 -0.372 RESID 56 (L): CB 40.223 40.223 41.514 -1.291 RESID 56 (L): H 8.531 8.531 8.037 0.494 RESID 57 (N): N 116.462 116.462 118.026 -1.564 RESID 57 (N): C 177.102 177.102 177.935 -0.833 RESID 57 (N): CA 54.773 54.773 56.435 -1.662 RESID 57 (N): CB 37.592 37.592 38.623 -1.031 RESID 57 (N): H 8.376 8.376 8.564 -0.188 RESID 58 (T): N 111.759 111.759 115.438 -3.679 RESID 58 (T): C 174.958 174.958 175.899 -0.941 RESID 58 (T): CA 63.640 63.640 65.444 -1.804 RESID 58 (T): CB 69.069 69.069 69.132 -0.063 RESID 58 (T): H 7.485 7.485 7.845 -0.360 RESID 59 (V): N 120.111 120.111 115.141 4.970 RESID 59 (V): C 175.994 175.994 176.889 -0.895 RESID 59 (V): CA 62.564 62.564 60.819 1.745 RESID 59 (V): CB 30.523 30.523 31.268 -0.745 RESID 59 (V): H 7.304 7.304 7.543 -0.239 RESID 60 (G): N 113.268 113.268 111.000 2.268 RESID 60 (G): C 174.472 174.472 175.252 -0.780 RESID 60 (G): CA 44.892 44.892 47.307 -2.415 RESID 60 (G): H 8.192 8.192 7.511 0.681 RESID 61 (G): N 108.982 108.982 108.518 0.464 RESID 61 (G): C 173.931 173.931 175.398 -1.467 RESID 61 (G): CA 44.891 44.891 46.001 -1.110 RESID 61 (G): H 8.208 8.208 8.393 -0.185 RESID 62 (H): N 119.366 119.366 122.190 -2.824 RESID 62 (H): CA 55.375 55.375 55.956 -0.581 RESID 62 (H): CB 28.338 28.338 27.754 0.584 RESID 62 (H): H 8.250 8.250 7.784 0.466 RESID 63 (Q): N 120.109 120.109 124.938 -4.829 RESID 63 (Q): C 178.616 178.616 177.553 1.063 RESID 63 (Q): CA 60.120 60.120 59.669 0.451 RESID 63 (Q): CB 27.520 27.520 28.979 -1.459 RESID 63 (Q): H 8.314 8.314 7.968 0.346 RESID 64 (A): N 122.074 122.074 121.856 0.218 RESID 64 (A): C 180.645 180.645 179.241 1.404 RESID 64 (A): CA 54.781 54.781 54.932 -0.151 RESID 64 (A): CB 16.830 16.830 18.108 -1.278 RESID 64 (A): H 8.641 8.641 8.484 0.157 RESID 65 (A): N 122.037 122.037 121.791 0.246 RESID 65 (A): C 179.165 179.165 179.225 -0.060 RESID 65 (A): CA 54.300 54.300 55.018 -0.718 RESID 65 (A): CB 17.403 17.403 18.580 -1.177 RESID 65 (A): H 7.947 7.947 8.281 -0.334 RESID 66 (M): N 115.905 115.905 119.081 -3.176 RESID 66 (M): C 179.427 179.427 178.113 1.314 RESID 66 (M): CA 56.210 56.210 58.272 -2.062 RESID 66 (M): CB 29.680 29.680 32.002 -2.322 RESID 66 (M): H 8.328 8.328 8.497 -0.169 RESID 67 (Q): N 120.620 120.620 119.472 1.148 RESID 67 (Q): C 178.381 178.381 178.411 -0.030 RESID 67 (Q): CA 58.494 58.494 59.187 -0.693 RESID 67 (Q): CB 26.902 26.902 28.655 -1.753 RESID 67 (Q): H 8.177 8.177 8.177 0.000 RESID 68 (M): N 119.708 119.708 118.229 1.479 RESID 68 (M): C 179.669 179.669 179.056 0.613 RESID 68 (M): CA 58.422 58.422 57.586 0.836 RESID 68 (M): CB 31.717 31.717 32.003 -0.286 RESID 68 (M): H 7.565 7.565 7.741 -0.176 RESID 69 (L): N 123.233 123.233 120.108 3.125 RESID 69 (L): C 178.454 178.454 178.931 -0.477 RESID 69 (L): CA 58.509 58.509 58.041 0.468 RESID 69 (L): CB 40.712 40.712 41.146 -0.434 RESID 69 (L): H 8.292 8.292 8.498 -0.206 RESID 70 (K): N 119.545 119.545 120.411 -0.866 RESID 70 (K): C 178.891 178.891 178.722 0.169 RESID 70 (K): CA 59.369 59.369 60.358 -0.989 RESID 70 (K): CB 30.800 30.800 32.322 -1.522 RESID 70 (K): H 8.309 8.309 8.386 -0.077 RESID 71 (E): N 119.052 119.052 118.020 1.032 RESID 71 (E): C 179.463 179.463 179.360 0.103 RESID 71 (E): CA 59.085 59.085 59.431 -0.346 RESID 71 (E): CB 28.395 28.395 29.546 -1.151 RESID 71 (E): H 8.167 8.167 7.964 0.203 RESID 72 (T): N 117.959 117.959 117.065 0.894 RESID 72 (T): C 175.916 175.916 176.517 -0.601 RESID 72 (T): CA 66.929 66.929 67.206 -0.277 RESID 72 (T): CB 68.245 68.245 68.751 -0.506 RESID 72 (T): H 7.798 7.798 7.716 0.082 RESID 73 (I): N 122.304 122.304 122.171 0.133 RESID 73 (I): C 176.862 176.862 177.527 -0.665 RESID 73 (I): CA 65.578 65.578 65.818 -0.240 RESID 73 (I): CB 37.005 37.005 37.745 -0.739 RESID 73 (I): H 8.264 8.264 8.639 -0.375 RESID 74 (N): N 116.969 116.969 118.546 -1.577 RESID 74 (N): C 178.642 178.642 177.145 1.497 RESID 74 (N): CA 55.608 55.608 56.968 -1.360 RESID 74 (N): CB 36.993 36.993 38.545 -1.552 RESID 74 (N): H 8.168 8.168 8.534 -0.366 RESID 75 (E): N 122.119 122.119 120.708 1.411 RESID 75 (E): C 179.549 179.549 178.781 0.768 RESID 75 (E): CA 58.922 58.922 59.697 -0.775 RESID 75 (E): CB 28.408 28.408 29.629 -1.221 RESID 75 (E): H 7.917 7.917 7.897 0.019 RESID 76 (E): N 120.864 120.864 119.103 1.761 RESID 76 (E): C 179.419 179.419 178.576 0.843 RESID 76 (E): CA 57.666 57.666 58.292 -0.626 RESID 76 (E): CB 26.090 26.090 28.397 -2.307 RESID 76 (E): H 8.093 8.093 8.115 -0.022 RESID 77 (A): N 124.313 124.313 121.421 2.892 RESID 77 (A): C 178.886 178.886 179.147 -0.261 RESID 77 (A): CA 54.409 54.409 54.944 -0.535 RESID 77 (A): CB 16.646 16.646 18.101 -1.455 RESID 77 (A): H 8.252 8.252 8.008 0.244 RESID 78 (A): N 119.677 119.677 121.063 -1.386 RESID 78 (A): C 181.363 181.363 179.472 1.891 RESID 78 (A): CA 54.216 54.216 54.642 -0.426 RESID 78 (A): CB 16.780 16.780 18.423 -1.643 RESID 78 (A): H 7.448 7.448 7.712 -0.264 RESID 79 (E): N 121.439 121.439 119.675 1.764 RESID 79 (E): C 178.435 178.435 178.599 -0.164 RESID 79 (E): CA 58.108 58.108 58.959 -0.851 RESID 79 (E): CB 28.086 28.086 29.732 -1.646 RESID 79 (E): H 7.703 7.703 7.615 0.088 RESID 80 (W): N 121.542 121.542 120.931 0.611 RESID 80 (W): C 179.638 179.638 178.565 1.073 RESID 80 (W): CA 61.332 61.332 60.512 0.820 RESID 80 (W): CB 28.839 28.839 29.744 -0.905 RESID 80 (W): H 8.403 8.403 8.825 -0.422 RESID 81 (D): N 120.032 120.032 117.039 2.993 RESID 81 (D): C 178.560 178.560 178.559 0.001 RESID 81 (D): CA 57.136 57.136 57.328 -0.192 RESID 81 (D): CB 38.998 38.998 39.845 -0.847 RESID 81 (D): H 8.160 8.160 8.165 -0.005 RESID 82 (R): N 121.010 121.010 119.645 1.365 RESID 82 (R): C 178.218 178.218 178.344 -0.126 RESID 82 (R): CA 58.773 58.773 58.667 0.106 RESID 82 (R): CB 29.634 29.634 30.320 -0.686 RESID 82 (R): H 7.773 7.773 7.366 0.407 RESID 83 (L): N 117.073 117.073 118.353 -1.280 RESID 83 (L): C 176.303 176.303 177.219 -0.916 RESID 83 (L): CA 54.728 54.728 56.557 -1.829 RESID 83 (L): CB 41.595 41.595 42.284 -0.689 RESID 83 (L): H 7.524 7.524 7.761 -0.237 RESID 84 (H): N 117.332 117.332 114.996 2.336 RESID 84 (H): CA 52.667 52.667 52.498 0.169 RESID 84 (H): CB 26.492 26.492 29.646 -3.154 RESID 84 (H): H 7.605 7.605 8.021 -0.416 RESID 85 (P): C 177.121 177.121 176.712 0.409 RESID 85 (P): CA 62.693 62.693 62.780 -0.087 RESID 85 (P): CB 30.970 30.970 32.468 -1.498 RESID 86 (V): N 121.026 121.026 122.698 -1.672 RESID 86 (V): C 176.285 176.285 176.609 -0.324 RESID 86 (V): CA 61.702 61.702 63.809 -2.107 RESID 86 (V): CB 31.980 31.980 31.966 0.014 RESID 86 (V): H 8.128 8.128 8.338 -0.210 RESID 87 (H): N 125.331 125.331 125.128 0.203 RESID 87 (H): CA 55.413 55.413 55.611 -0.198 RESID 87 (H): CB 29.192 29.192 31.631 -2.439 RESID 87 (H): H 8.764 8.764 8.530 0.234 RESID 88 (A): N 127.669 127.669 128.827 -1.158 RESID 88 (A): C 177.486 177.486 178.318 -0.832 RESID 88 (A): CA 51.838 51.838 52.323 -0.485 RESID 88 (A): CB 18.382 18.382 18.800 -0.418 RESID 88 (A): H 8.390 8.390 8.432 -0.042 RESID 89 (G): N 109.329 109.329 108.534 0.795 RESID 89 (G): C 171.236 171.236 172.762 -1.526 RESID 89 (G): CA 43.948 43.948 44.063 -0.115 RESID 89 (G): H 7.941 7.941 7.369 0.572 RESID 90 (P): C 176.958 176.958 176.186 0.772 RESID 90 (P): CA 62.511 62.511 62.642 -0.131 RESID 90 (P): CB 31.228 31.228 32.462 -1.234 RESID 91 (I): N 122.182 122.182 121.489 0.693 RESID 91 (I): C 175.783 175.783 176.278 -0.495 RESID 91 (I): CA 59.715 59.715 59.593 0.122 RESID 91 (I): CB 37.690 37.690 37.218 0.472 RESID 91 (I): H 8.241 8.241 8.173 0.068 RESID 92 (A): N 130.752 130.752 130.621 0.131 RESID 92 (A): C 175.049 175.049 176.948 -1.899 RESID 92 (A): CA 50.053 50.053 50.916 -0.863 RESID 92 (A): CB 17.025 17.025 18.501 -1.476 RESID 92 (A): H 8.263 8.263 8.375 -0.112 RESID 93 (P): C 178.175 178.175 177.170 1.005 RESID 93 (P): CA 63.531 63.531 64.463 -0.932 RESID 93 (P): CB 30.598 30.598 31.846 -1.248 RESID 94 (G): N 112.274 112.274 103.691 8.583 RESID 94 (G): C 174.269 174.269 173.699 0.570 RESID 94 (G): CA 44.950 44.950 44.889 0.061 RESID 94 (G): H 8.613 8.613 8.127 0.486 RESID 95 (Q): N 120.049 120.049 118.833 1.216 RESID 95 (Q): C 175.195 175.195 175.215 -0.020 RESID 95 (Q): CA 54.181 54.181 54.151 0.030 RESID 95 (Q): CB 28.964 28.964 31.674 -2.710 RESID 95 (Q): H 7.788 7.788 7.888 -0.100 RESID 96 (M): N 121.542 121.542 119.332 2.210 RESID 96 (M): C 176.075 176.075 175.893 0.182 RESID 96 (M): CA 54.302 54.302 54.202 0.100 RESID 96 (M): CB 33.487 33.487 34.416 -0.930 RESID 96 (M): H 8.414 8.414 8.366 0.048 RESID 97 (R): N 123.895 123.895 124.870 -0.975 RESID 97 (R): C 174.886 174.886 176.171 -1.285 RESID 97 (R): CA 54.851 54.851 56.370 -1.519 RESID 97 (R): CB 29.102 29.102 31.511 -2.409 RESID 97 (R): H 8.668 8.668 8.627 0.041 RESID 98 (E): N 123.454 123.454 125.085 -1.631 RESID 98 (E): C 174.698 174.698 175.082 -0.384 RESID 98 (E): CA 53.934 53.934 54.847 -0.913 RESID 98 (E): CB 28.870 28.870 29.634 -0.764 RESID 98 (E): H 8.640 8.640 8.669 -0.029 RESID 99 (P): C 177.310 177.310 176.031 1.279 RESID 99 (P): CA 62.255 62.255 62.300 -0.044 RESID 100 (R): N 122.249 122.249 120.932 1.317 RESID 100 (R): C 178.541 178.541 177.860 0.681 RESID 100 (R): CA 52.791 52.791 54.828 -2.037 RESID 100 (R): CB 29.651 29.651 32.427 -2.776 RESID 100 (R): H 9.705 9.705 8.484 1.221 RESID 101 (G): N 117.171 117.171 108.615 8.556 RESID 101 (G): C 176.082 176.082 176.145 -0.063 RESID 101 (G): CA 47.978 47.978 47.711 0.267 RESID 101 (G): H 11.576 11.576 9.314 2.262 RESID 102 (S): N 115.107 115.107 115.724 -0.617 RESID 102 (S): C 176.928 176.928 176.281 0.647 RESID 102 (S): CA 60.505 60.505 61.308 -0.803 RESID 102 (S): CB 61.273 61.273 62.428 -1.155 RESID 102 (S): H 9.200 9.200 8.552 0.648 RESID 103 (D): N 123.327 123.327 122.748 0.579 RESID 103 (D): C 179.792 179.792 178.018 1.774 RESID 103 (D): CA 56.436 56.436 57.224 -0.788 RESID 103 (D): CB 40.660 40.660 40.471 0.189 RESID 103 (D): H 7.313 7.313 7.414 -0.101 RESID 104 (I): N 126.089 126.089 119.123 6.966 RESID 104 (I): C 172.708 172.708 176.512 -3.804 RESID 104 (I): CA 65.268 65.268 64.100 1.168 RESID 104 (I): CB 35.733 35.733 37.624 -1.891 RESID 104 (I): H 7.376 7.376 7.548 -0.172 RESID 105 (A): N 112.574 112.574 118.296 -5.722 RESID 105 (A): C 177.245 177.245 177.089 0.156 RESID 105 (A): CA 50.158 50.158 51.618 -1.460 RESID 105 (A): CB 17.583 17.583 19.218 -1.635 RESID 105 (A): H 6.905 6.905 7.602 -0.697 RESID 106 (G): N 102.545 102.545 105.738 -3.193 RESID 106 (G): C 173.806 173.806 175.462 -1.656 RESID 106 (G): CA 44.935 44.935 46.112 -1.177 RESID 106 (G): H 6.901 6.901 7.420 -0.519 RESID 107 (T): N 113.545 113.545 116.264 -2.719 RESID 107 (T): C 176.994 176.994 175.695 1.299 RESID 107 (T): CA 63.491 63.491 65.080 -1.589 RESID 107 (T): CB 68.163 68.163 69.004 -0.841 RESID 107 (T): H 8.167 8.167 7.917 0.250 RESID 108 (T): N 106.587 106.587 114.955 -8.368 RESID 108 (T): C 173.286 173.286 173.325 -0.039 RESID 108 (T): CA 60.644 60.644 61.885 -1.241 RESID 108 (T): CB 68.841 68.841 69.548 -0.707 RESID 108 (T): H 7.078 7.078 7.586 -0.508 RESID 109 (S): N 112.545 112.545 116.174 -3.629 RESID 109 (S): C 174.072 174.072 173.203 0.869 RESID 109 (S): CA 53.759 53.759 56.719 -2.960 RESID 109 (S): CB 65.925 65.925 65.410 0.515 RESID 109 (S): H 7.063 7.063 7.814 -0.751 RESID 110 (T): N 113.000 113.000 117.177 -4.177 RESID 110 (T): C 175.876 175.876 175.149 0.727 RESID 110 (T): CA 59.109 59.109 61.572 -2.463 RESID 110 (T): CB 70.769 70.769 70.211 0.558 RESID 110 (T): H 8.787 8.787 8.662 0.125 RESID 111 (L): N 122.955 122.955 125.396 -2.441 RESID 111 (L): C 178.190 178.190 178.399 -0.209 RESID 111 (L): CA 57.509 57.509 58.048 -0.539 RESID 111 (L): CB 39.984 39.984 41.324 -1.340 RESID 111 (L): H 8.744 8.744 8.476 0.268 RESID 112 (Q): N 116.038 116.038 118.049 -2.011 RESID 112 (Q): C 179.694 179.694 178.124 1.570 RESID 112 (Q): CA 59.104 59.104 59.753 -0.649 RESID 112 (Q): CB 26.831 26.831 27.887 -1.056 RESID 112 (Q): H 8.087 8.087 8.730 -0.643 RESID 113 (E): N 121.141 121.141 119.452 1.689 RESID 113 (E): C 177.739 177.739 178.925 -1.186 RESID 113 (E): CA 58.363 58.363 59.252 -0.889 RESID 113 (E): CB 28.268 28.268 28.911 -0.643 RESID 113 (E): H 7.597 7.597 8.460 -0.863 RESID 114 (Q): N 118.191 118.191 119.395 -1.204 RESID 114 (Q): C 178.242 178.242 178.652 -0.410 RESID 114 (Q): CA 59.584 59.584 59.465 0.119 RESID 114 (Q): CB 26.944 26.944 28.968 -2.024 RESID 114 (Q): H 7.939 7.939 8.169 -0.230 RESID 115 (I): N 118.450 118.450 120.039 -1.589 RESID 115 (I): C 179.560 179.560 178.174 1.386 RESID 115 (I): CA 65.128 65.128 64.971 0.157 RESID 115 (I): CB 37.374 37.374 37.742 -0.368 RESID 115 (I): H 8.568 8.568 8.659 -0.091 RESID 116 (G): N 111.333 111.333 108.222 3.111 RESID 116 (G): C 176.068 176.068 175.584 0.484 RESID 116 (G): CA 46.753 46.753 46.818 -0.065 RESID 116 (G): H 8.096 8.096 8.124 -0.028 RESID 117 (W): N 121.898 121.898 120.976 0.922 RESID 117 (W): C 178.922 178.922 178.221 0.701 RESID 117 (W): CA 61.621 61.621 58.652 2.969 RESID 117 (W): CB 26.857 26.857 29.488 -2.631 RESID 117 (W): H 8.209 8.209 7.815 0.394 RESID 118 (M): N 116.542 116.542 118.093 -1.551 RESID 118 (M): C 177.388 177.388 177.332 0.056 RESID 118 (M): CA 59.236 59.236 57.764 1.472 RESID 118 (M): CB 33.926 33.926 32.436 1.490 RESID 118 (M): H 8.444 8.444 8.395 0.049 RESID 119 (T): N 105.059 105.059 108.594 -3.535 RESID 119 (T): C 173.698 173.698 174.575 -0.877 RESID 119 (T): CA 60.733 60.733 61.778 -1.045 RESID 119 (T): CB 69.513 69.513 69.468 0.045 RESID 119 (T): H 7.846 7.846 7.843 0.003 RESID 120 (H): N 123.771 123.771 123.660 0.111 RESID 120 (H): CA 56.833 56.833 57.064 -0.231 RESID 120 (H): CB 28.064 28.064 31.450 -3.386 RESID 120 (H): H 7.164 7.164 7.619 -0.455 RESID 121 (N): N 119.903 119.903 119.903 0.000 RESID 121 (N): C 172.676 172.676 173.257 -0.581 RESID 121 (N): CA 48.856 48.856 50.258 -1.402 RESID 121 (N): CB 39.097 39.097 38.518 0.579 RESID 121 (N): H 7.343 7.343 7.234 0.109 RESID 123 (P): C 177.534 177.534 176.054 1.480 RESID 123 (P): CA 63.741 63.741 63.333 0.408 RESID 123 (P): CB 31.775 31.775 32.275 -0.500 RESID 124 (I): N 122.849 122.849 122.086 0.763 RESID 124 (I): C 176.283 176.283 174.815 1.468 RESID 124 (I): CA 58.730 58.730 57.239 1.491 RESID 124 (I): CB 37.233 37.233 38.052 -0.819 RESID 124 (I): H 8.169 8.169 8.644 -0.475 RESID 125 (P): C 176.868 176.868 178.006 -1.138 RESID 125 (P): CA 62.385 62.385 62.315 0.070 RESID 125 (P): CB 27.782 27.782 29.497 -1.714 RESID 126 (V): N 116.294 116.294 117.204 -0.910 RESID 126 (V): C 176.590 176.590 177.066 -0.476 RESID 126 (V): CA 65.363 65.363 65.803 -0.440 RESID 126 (V): CB 29.835 29.835 30.954 -1.119 RESID 126 (V): H 8.970 8.970 8.040 0.930 RESID 127 (G): N 106.447 106.447 108.526 -2.079 RESID 127 (G): C 174.703 174.703 175.481 -0.778 RESID 127 (G): CA 46.749 46.749 47.172 -0.423 RESID 127 (G): H 7.652 7.652 8.438 -0.786 RESID 128 (E): N 121.623 121.623 122.078 -0.455 RESID 128 (E): C 179.564 179.564 178.825 0.739 RESID 128 (E): CA 57.803 57.803 58.990 -1.187 RESID 128 (E): CB 28.431 28.431 29.521 -1.090 RESID 128 (E): H 7.487 7.487 7.613 -0.126 RESID 129 (I): N 121.512 121.512 120.152 1.360 RESID 129 (I): C 176.160 176.160 177.265 -1.105 RESID 129 (I): CA 64.812 64.812 65.044 -0.232 RESID 129 (I): CB 37.048 37.048 37.794 -0.746 RESID 129 (I): H 7.989 7.989 8.025 -0.036 RESID 130 (Y): N 117.173 117.173 119.374 -2.201 RESID 130 (Y): C 178.253 178.253 177.001 1.252 RESID 130 (Y): CA 55.781 55.781 59.693 -3.912 RESID 130 (Y): CB 35.821 35.821 37.714 -1.893 RESID 130 (Y): H 7.165 7.165 7.624 -0.459 RESID 131 (K): N 116.783 116.783 119.405 -2.622 RESID 131 (K): C 177.704 177.704 178.646 -0.942 RESID 131 (K): CA 59.987 59.987 59.770 0.217 RESID 131 (K): CB 31.065 31.065 32.151 -1.086 RESID 131 (K): H 7.893 7.893 7.793 0.100 RESID 132 (R): N 118.109 118.109 119.690 -1.581 RESID 132 (R): C 179.163 179.163 178.863 0.300 RESID 132 (R): CA 59.443 59.443 59.702 -0.258 RESID 132 (R): CB 28.311 28.311 30.104 -1.793 RESID 132 (R): H 7.444 7.444 7.785 -0.341 RESID 133 (W): N 122.208 122.208 118.470 3.738 RESID 133 (W): C 178.412 178.412 178.864 -0.452 RESID 133 (W): CA 57.982 57.982 58.580 -0.598 RESID 133 (W): CB 28.473 28.473 28.355 0.118 RESID 133 (W): H 7.848 7.848 7.504 0.344 RESID 134 (I): N 119.377 119.377 120.078 -0.701 RESID 134 (I): C 178.229 178.229 178.275 -0.046 RESID 134 (I): CA 64.967 64.967 65.742 -0.775 RESID 134 (I): CB 36.899 36.899 37.449 -0.550 RESID 134 (I): H 8.366 8.366 7.857 0.509 RESID 135 (I): N 121.583 121.583 120.020 1.563 RESID 135 (I): C 178.458 178.458 178.089 0.369 RESID 135 (I): CA 65.759 65.759 65.375 0.384 RESID 135 (I): CB 36.560 36.560 37.694 -1.134 RESID 135 (I): H 8.721 8.721 8.119 0.602 RESID 136 (L): N 122.910 122.910 120.906 2.004 RESID 136 (L): C 180.667 180.667 178.834 1.833 RESID 136 (L): CA 58.390 58.390 58.030 0.360 RESID 136 (L): CB 40.278 40.278 41.357 -1.079 RESID 136 (L): H 8.195 8.195 8.211 -0.016 RESID 137 (G): N 108.295 108.295 106.762 1.533 RESID 137 (G): C 175.559 175.559 176.142 -0.583 RESID 137 (G): CA 47.061 47.061 47.161 -0.100 RESID 137 (G): H 8.105 8.105 7.988 0.117 RESID 138 (L): N 123.082 123.082 122.584 0.498 RESID 138 (L): C 178.850 178.850 178.708 0.142 RESID 138 (L): CA 57.568 57.568 57.784 -0.216 RESID 138 (L): CB 40.986 40.986 41.580 -0.594 RESID 138 (L): H 9.333 9.333 8.343 0.990 RESID 139 (N): N 117.938 117.938 117.623 0.315 RESID 139 (N): C 177.742 177.742 177.508 0.234 RESID 139 (N): CA 56.583 56.583 56.373 0.210 RESID 139 (N): CB 38.574 38.574 38.269 0.305 RESID 139 (N): H 8.607 8.607 8.355 0.252 RESID 140 (K): N 119.634 119.634 120.009 -0.375 RESID 140 (K): C 178.941 178.941 179.202 -0.261 RESID 140 (K): CA 59.532 59.532 59.517 0.015 RESID 140 (K): CB 31.590 31.590 32.426 -0.836 RESID 140 (K): H 7.489 7.489 7.591 -0.102 RESID 141 (I): N 120.495 120.495 120.841 -0.346 RESID 141 (I): C 178.242 178.242 177.573 0.669 RESID 141 (I): CA 64.715 64.715 65.371 -0.656 RESID 141 (I): CB 37.361 37.361 38.013 -0.652 RESID 141 (I): H 7.820 7.820 7.938 -0.118 RESID 142 (V): N 118.963 118.963 120.691 -1.728 RESID 142 (V): C 178.837 178.837 177.590 1.247 RESID 142 (V): CA 65.102 65.102 66.006 -0.904 RESID 142 (V): CB 30.802 30.802 31.918 -1.115 RESID 142 (V): H 8.420 8.420 8.244 0.176 RESID 143 (R): N 118.110 118.110 118.380 -0.270 RESID 143 (R): C 177.905 177.905 179.038 -1.133 RESID 143 (R): CA 58.020 58.020 59.030 -1.010 RESID 143 (R): CB 29.103 29.103 30.166 -1.063 RESID 143 (R): H 7.513 7.513 7.964 -0.451 RESID 144 (M): N 118.063 118.063 119.292 -1.229 RESID 144 (M): CA 57.002 57.002 56.969 0.033 RESID 144 (M): CB 31.937 31.937 32.102 -0.165 RESID 144 (M): H 7.708 7.708 7.769 -0.061 RESID 150 (I): C 175.950 175.950 177.044 -1.094 RESID 150 (I): CA 54.937 54.937 61.551 -6.614 RESID 151 (L): N 121.739 121.739 122.192 -0.453 RESID 151 (L): C 179.081 179.081 177.226 1.855 RESID 151 (L): CA 57.887 57.887 57.682 0.205 RESID 151 (L): CB 40.276 40.276 42.287 -2.011 RESID 151 (L): H 8.088 8.088 8.188 -0.100 RESID 152 (D): N 116.919 116.919 115.395 1.524 RESID 152 (D): CA 54.733 54.733 52.967 1.766 RESID 152 (D): CB 37.577 37.577 40.826 -3.249 RESID 152 (D): H 8.280 8.280 8.595 -0.315 RESID 154 (R): C 175.767 175.767 175.194 0.573 RESID 154 (R): CA 53.765 53.765 54.429 -0.665 RESID 154 (R): CB 31.828 31.828 33.462 -1.634 RESID 155 (Q): N 127.597 127.597 126.161 1.436 RESID 155 (Q): C 177.138 177.138 175.302 1.836 RESID 155 (Q): CA 55.402 55.402 55.937 -0.535 RESID 155 (Q): CB 26.369 26.369 29.503 -3.134 RESID 155 (Q): H 7.702 7.702 7.750 -0.048 RESID 156 (G): N 116.971 116.971 112.702 4.269 RESID 156 (G): C 173.487 173.487 175.045 -1.558 RESID 156 (G): CA 44.620 44.620 43.053 1.567 RESID 156 (G): H 9.766 9.766 8.499 1.267 RESID 157 (P): C 177.024 177.024 177.080 -0.056 RESID 157 (P): CA 65.236 65.236 64.659 0.577 RESID 158 (K): N 115.398 115.398 114.292 1.106 RESID 158 (K): C 175.647 175.647 175.881 -0.234 RESID 158 (K): CA 53.552 53.552 55.165 -1.613 RESID 158 (K): CB 31.288 31.288 32.986 -1.698 RESID 158 (K): H 8.449 8.449 7.993 0.456 RESID 159 (E): N 126.015 126.015 122.925 3.090 RESID 159 (E): C 174.613 174.613 174.861 -0.248 RESID 159 (E): CA 53.094 53.094 53.959 -0.865 RESID 159 (E): CB 30.960 30.960 29.952 1.008 RESID 159 (E): H 6.965 6.965 7.563 -0.598 RESID 160 (P): C 177.549 177.549 177.255 0.294 RESID 160 (P): CA 62.981 62.981 63.277 -0.296 RESID 160 (P): CB 31.569 31.569 32.201 -0.632 RESID 161 (F): N 128.330 128.330 125.762 2.568 RESID 161 (F): C 176.802 176.802 177.104 -0.302 RESID 161 (F): CA 62.509 62.509 62.298 0.211 RESID 161 (F): CB 38.425 38.425 39.795 -1.370 RESID 161 (F): H 9.365 9.365 9.151 0.214 RESID 162 (R): N 115.935 115.935 118.898 -2.963 RESID 162 (R): C 177.306 177.306 177.907 -0.601 RESID 162 (R): CA 59.309 59.309 59.337 -0.028 RESID 162 (R): CB 28.973 28.973 29.527 -0.554 RESID 162 (R): H 8.955 8.955 8.324 0.631 RESID 163 (D): N 119.341 119.341 119.178 0.163 RESID 163 (D): C 178.200 178.200 177.944 0.256 RESID 163 (D): CA 56.673 56.673 56.688 -0.015 RESID 163 (D): CB 39.404 39.404 40.769 -1.365 RESID 163 (D): H 6.915 6.915 7.692 -0.777 RESID 164 (Y): N 124.517 124.517 121.417 3.100 RESID 164 (Y): C 176.010 176.010 177.151 -1.141 RESID 164 (Y): CA 59.022 59.022 60.952 -1.929 RESID 164 (Y): CB 37.334 37.334 38.237 -0.903 RESID 164 (Y): H 7.449 7.449 7.618 -0.169 RESID 165 (V): N 120.308 120.308 118.761 1.547 RESID 165 (V): C 177.809 177.809 178.098 -0.289 RESID 165 (V): CA 66.119 66.119 66.920 -0.801 RESID 165 (V): CB 30.516 30.516 30.428 0.088 RESID 165 (V): H 8.233 8.233 7.953 0.280 RESID 166 (D): N 118.556 118.556 119.797 -1.241 RESID 166 (D): C 178.967 178.967 178.571 0.396 RESID 166 (D): CA 57.397 57.397 57.500 -0.103 RESID 166 (D): CB 40.402 40.402 40.714 -0.312 RESID 166 (D): H 7.477 7.477 7.795 -0.318 RESID 167 (R): N 119.305 119.305 120.050 -0.745 RESID 167 (R): C 179.130 179.130 178.461 0.669 RESID 167 (R): CA 59.632 59.632 58.476 1.156 RESID 167 (R): CB 29.301 29.301 29.768 -0.467 RESID 167 (R): H 7.763 7.763 7.862 -0.099 RESID 168 (F): N 124.615 124.615 121.223 3.392 RESID 168 (F): CA 61.879 61.879 61.495 0.384 RESID 168 (F): H 8.964 8.964 8.553 0.411 RESID 193 (N): C 175.073 175.073 173.930 1.143 RESID 193 (N): CA 52.412 52.412 52.427 -0.015 RESID 193 (N): CB 37.527 37.527 39.386 -1.859 RESID 194 (A): N 124.930 124.930 122.210 2.720 RESID 194 (A): C 175.707 175.707 176.472 -0.765 RESID 194 (A): CA 51.299 51.299 52.044 -0.744 RESID 194 (A): CB 17.885 17.885 19.884 -1.998 RESID 194 (A): H 7.170 7.170 7.465 -0.295 RESID 195 (N): N 119.594 119.594 118.733 0.861 RESID 195 (N): C 172.979 172.979 175.425 -2.446 RESID 195 (N): CA 50.967 50.967 51.891 -0.924 RESID 195 (N): CB 34.808 34.808 37.248 -2.440 RESID 195 (N): H 8.983 8.983 8.056 0.927 RESID 196 (P): C 178.957 178.957 178.006 0.951 RESID 196 (P): CA 66.313 66.313 66.347 -0.034 RESID 196 (P): CB 31.188 31.188 31.753 -0.565 RESID 197 (D): N 115.874 115.874 117.157 -1.283 RESID 197 (D): C 179.114 179.114 178.758 0.356 RESID 197 (D): CA 56.882 56.882 56.800 0.082 RESID 197 (D): CB 40.320 40.320 40.397 -0.077 RESID 197 (D): H 7.625 7.625 8.616 -0.991 RESID 198 (C): N 116.924 116.924 119.787 -2.863 RESID 198 (C): C 176.465 176.465 176.108 0.357 RESID 198 (C): CA 63.169 63.169 61.460 1.709 RESID 198 (C): CB 27.167 27.167 28.151 -0.985 RESID 198 (C): H 8.464 8.464 9.208 -0.744 RESID 199 (K): N 122.133 122.133 121.024 1.109 RESID 199 (K): C 178.115 178.115 178.546 -0.431 RESID 199 (K): CA 60.964 60.964 60.042 0.922 RESID 199 (K): CB 31.361 31.361 32.255 -0.894 RESID 199 (K): H 9.412 9.412 8.504 0.908 RESID 200 (T): N 113.262 113.262 115.118 -1.856 RESID 200 (T): C 176.415 176.415 176.449 -0.034 RESID 200 (T): CA 66.219 66.219 66.415 -0.196 RESID 200 (T): CB 68.297 68.297 68.581 -0.284 RESID 200 (T): H 7.494 7.494 7.601 -0.107 RESID 201 (I): N 122.732 122.732 120.529 2.203 RESID 201 (I): C 178.415 178.415 178.523 -0.108 RESID 201 (I): CA 63.967 63.967 62.789 1.178 RESID 201 (I): CB 37.242 37.242 37.094 0.148 RESID 201 (I): H 6.728 6.728 7.143 -0.415 RESID 202 (L): N 119.251 119.251 120.850 -1.599 RESID 202 (L): C 180.658 180.658 179.212 1.446 RESID 202 (L): CA 57.064 57.064 58.027 -0.963 RESID 202 (L): CB 40.987 40.987 41.407 -0.420 RESID 202 (L): H 8.385 8.385 8.450 -0.065 RESID 203 (K): N 119.240 119.240 117.486 1.754 RESID 203 (K): C 178.347 178.347 177.246 1.101 RESID 203 (K): CA 58.297 58.297 58.138 0.159 RESID 203 (K): CB 30.704 30.704 32.503 -1.799 RESID 203 (K): H 8.395 8.395 8.448 -0.053 RESID 204 (A): N 120.584 120.584 120.846 -0.262 RESID 204 (A): C 178.811 178.811 177.587 1.224 RESID 204 (A): CA 52.939 52.939 51.859 1.080 RESID 204 (A): CB 17.462 17.462 19.368 -1.906 RESID 204 (A): H 7.115 7.115 7.408 -0.293 RESID 205 (L): N 118.684 118.684 120.129 -1.445 RESID 205 (L): C 178.468 178.468 177.811 0.657 RESID 205 (L): CA 55.890 55.890 54.040 1.850 RESID 205 (L): CB 41.404 41.404 42.799 -1.395 RESID 205 (L): H 7.352 7.352 7.185 0.167 RESID 206 (G): N 104.984 104.984 107.537 -2.553 RESID 206 (G): C 171.732 171.732 174.634 -2.902 RESID 206 (G): CA 43.912 43.912 44.176 -0.264 RESID 206 (G): H 7.381 7.381 8.403 -1.022 RESID 207 (P): C 178.227 178.227 177.668 0.559 RESID 207 (P): CA 63.017 63.017 63.822 -0.805 RESID 207 (P): CB 30.945 30.945 32.035 -1.090 RESID 208 (G): N 110.320 110.320 106.526 3.794 RESID 208 (G): C 174.622 174.622 173.531 1.091 RESID 208 (G): CA 44.911 44.911 44.431 0.479 RESID 208 (G): H 8.686 8.686 8.294 0.392 RESID 209 (A): N 123.707 123.707 125.992 -2.285 RESID 209 (A): C 177.737 177.737 177.688 0.049 RESID 209 (A): CA 52.003 52.003 52.289 -0.286 RESID 209 (A): CB 18.744 18.744 19.392 -0.648 RESID 209 (A): H 7.150 7.150 7.814 -0.664 RESID 210 (T): N 113.619 113.619 115.339 -1.720 RESID 210 (T): C 175.876 175.876 176.226 -0.350 RESID 210 (T): CA 60.024 60.024 60.672 -0.648 RESID 210 (T): CB 70.901 70.901 70.653 0.248 RESID 210 (T): H 8.527 8.527 8.116 0.411 RESID 211 (L): N 122.955 122.955 124.000 -1.045 RESID 211 (L): C 179.156 179.156 179.183 -0.027 RESID 211 (L): CA 57.708 57.708 58.612 -0.904 RESID 211 (L): CB 40.105 40.105 41.547 -1.442 RESID 211 (L): H 8.744 8.744 8.729 0.015 RESID 212 (E): N 117.895 117.895 119.208 -1.313 RESID 212 (E): C 179.562 179.562 178.720 0.842 RESID 212 (E): CA 59.890 59.890 59.745 0.145 RESID 212 (E): CB 28.175 28.175 29.207 -1.032 RESID 212 (E): H 8.475 8.475 8.702 -0.227 RESID 213 (E): N 120.952 120.952 120.031 0.921 RESID 213 (E): C 180.145 180.145 178.841 1.304 RESID 213 (E): CA 58.972 58.972 59.259 -0.287 RESID 213 (E): CB 28.702 28.702 29.500 -0.798 RESID 213 (E): H 7.697 7.697 7.554 0.143 RESID 214 (M): N 120.336 120.336 118.968 1.368 RESID 214 (M): C 177.479 177.479 178.450 -0.971 RESID 214 (M): CA 59.799 59.799 59.695 0.104 RESID 214 (M): CB 32.189 32.189 32.641 -0.452 RESID 214 (M): H 8.425 8.425 8.414 0.011 RESID 215 (M): N 117.288 117.288 119.625 -2.337 RESID 215 (M): C 179.727 179.727 178.197 1.530 RESID 215 (M): CA 58.940 58.940 58.590 0.350 RESID 215 (M): CB 31.779 31.779 32.164 -0.385 RESID 215 (M): H 8.724 8.724 8.389 0.335 RESID 216 (T): N 117.071 117.071 115.802 1.269 RESID 216 (T): C 176.723 176.723 177.194 -0.471 RESID 216 (T): CA 66.075 66.075 66.057 0.018 RESID 216 (T): CB 68.086 68.086 68.785 -0.699 RESID 216 (T): H 8.249 8.249 7.997 0.252 RESID 217 (A): N 123.326 123.326 124.464 -1.138 RESID 217 (A): C 179.598 179.598 178.435 1.163 RESID 217 (A): CA 54.428 54.428 54.374 0.054 RESID 217 (A): CB 18.026 18.026 18.533 -0.507 RESID 217 (A): H 7.888 7.888 8.061 -0.173 RESID 218 (C): N 111.345 111.345 116.266 -4.921 RESID 218 (C): C 175.569 175.569 174.061 1.508 RESID 218 (C): CA 59.945 59.945 58.050 1.895 RESID 218 (C): CB 27.627 27.627 28.467 -0.840 RESID 218 (C): H 7.323 7.323 7.635 -0.312 RESID 219 (Q): N 122.489 122.489 121.591 0.898 RESID 219 (Q): C 176.515 176.515 176.345 0.170 RESID 219 (Q): CA 57.867 57.867 56.971 0.896 RESID 219 (Q): CB 27.685 27.685 28.235 -0.550 RESID 219 (Q): H 7.449 7.449 7.377 0.072 RESID 220 (G): N 109.961 109.961 113.516 -3.555 RESID 220 (G): C 174.537 174.537 174.015 0.522 RESID 220 (G): CA 44.908 44.908 45.327 -0.419 RESID 220 (G): H 8.537 8.537 8.725 -0.188 N HA C CA CB H RESID 3 (V): -0.372 ----- -0.420 -1.347 -2.286 -0.094 RESID 4 (Q): 0.052 ----- 1.102 0.282 -0.809 -0.112 RESID 5 (N): 1.271 ----- -0.069 -2.886 -1.014 -0.002 RESID 6 (L): -2.817 ----- 0.912 -0.257 -1.122 -0.530 RESID 7 (Q): -0.982 ----- -0.281 0.144 -0.457 -0.320 RESID 8 (G): 0.761 ----- 0.238 -0.126 ----- 0.350 RESID 9 (Q): 1.481 ----- -0.196 -1.447 -0.588 -0.118 RESID 10 (M): -1.501 ----- -0.125 -1.029 -1.611 -0.229 RESID 11 (V): -3.424 ----- -0.310 -0.170 -1.306 0.054 RESID 12 (H): 2.180 ----- ----- 2.833 1.774 1.060 RESID 13 (Q): 1.469 ----- -0.649 -0.803 0.814 -0.241 RESID 14 (A): -3.342 ----- 0.059 -0.598 -1.546 -0.143 RESID 15 (I): -0.034 ----- -1.958 -0.026 -0.326 -0.251 RESID 16 (S): 2.148 ----- -0.329 -0.999 -0.927 0.128 RESID 17 (P): ----- ----- 0.759 -0.167 -0.682 ----- RESID 18 (R): 0.091 ----- 1.018 -1.443 -1.070 0.186 RESID 19 (T): 4.277 ----- -0.595 0.119 -0.535 0.272 RESID 20 (L): -1.567 ----- -1.035 -0.376 -1.212 -0.604 RESID 21 (N): -1.289 ----- -0.189 -0.334 -0.170 0.188 RESID 22 (A): -1.199 ----- ----- -0.694 -0.772 -0.332 RESID 23 (W): ----- ----- -2.220 -1.944 ----- ----- RESID 24 (V): -1.158 ----- 0.742 0.171 -1.232 0.018 RESID 25 (K): -2.337 ----- -0.094 -1.157 -1.599 0.130 RESID 26 (V): ----- ----- -0.279 -1.101 ----- ----- RESID 27 (V): 1.314 ----- 1.117 -0.835 ----- -0.149 RESID 28 (E): 1.068 ----- -0.602 -0.451 -0.510 0.628 RESID 29 (E): -2.292 ----- -0.296 -0.021 -0.329 0.011 RESID 30 (K): -4.311 ----- 1.073 0.666 1.017 0.025 RESID 31 (A): 0.482 ----- -2.912 -1.786 -2.028 0.498 RESID 32 (F): -3.486 ----- 0.163 1.618 -1.482 -0.967 RESID 33 (S): -4.119 ----- -0.867 -1.438 -0.435 -0.477 RESID 34 (P): ----- ----- 0.282 0.460 -0.917 ----- RESID 35 (E): 0.684 ----- -1.305 -0.813 0.136 -0.267 RESID 36 (V): -2.798 ----- -0.964 -1.663 -0.699 0.199 RESID 37 (I): -0.740 ----- 0.468 0.058 -1.482 -0.103 RESID 38 (P): ----- ----- 1.333 -1.093 -1.768 ----- RESID 39 (M): -0.856 ----- -1.087 -0.049 -0.792 -0.594 RESID 40 (F): -0.065 ----- 1.287 -0.049 -1.336 -0.209 RESID 41 (S): -0.123 ----- -0.824 0.773 ----- 0.267 RESID 42 (A): -1.683 ----- 0.105 -0.519 -1.137 0.152 RESID 43 (L): ----- ----- -1.770 -1.265 ----- ----- RESID 44 (S): -2.826 ----- 0.968 -0.950 0.257 -0.453 RESID 45 (E): 3.765 ----- 0.654 0.331 -0.871 -0.217 RESID 46 (G): 4.977 ----- 0.392 0.241 ----- 0.598 RESID 47 (A): -4.481 ----- 1.401 0.636 -0.231 -0.039 RESID 48 (T): -6.787 ----- 0.116 -0.763 0.537 0.603 RESID 49 (P): ----- ----- -1.475 0.488 -1.824 ----- RESID 50 (Q): -0.524 ----- 0.960 0.524 0.322 0.025 RESID 51 (D): 0.290 ----- -0.837 -0.019 0.254 0.277 RESID 52 (L): 0.680 ----- -0.166 -0.595 -2.431 -0.221 RESID 53 (N): 0.540 ----- 0.543 -0.629 -1.813 0.201 RESID 54 (T): 1.816 ----- 0.607 -0.056 -1.029 0.319 RESID 55 (M): 0.805 ----- 0.663 2.748 0.609 -0.108 RESID 56 (L): 0.785 ----- -0.594 -0.372 -1.291 0.494 RESID 57 (N): -1.564 ----- -0.833 -1.662 -1.031 -0.188 RESID 58 (T): -3.679 ----- -0.941 -1.804 -0.063 -0.360 RESID 59 (V): 4.970 ----- -0.895 1.745 -0.745 -0.239 RESID 60 (G): 2.268 ----- -0.780 -2.415 ----- 0.681 RESID 61 (G): 0.464 ----- -1.467 -1.110 ----- -0.185 RESID 62 (H): -2.824 ----- ----- -0.581 0.584 0.466 RESID 63 (Q): -4.829 ----- 1.063 0.451 -1.459 0.346 RESID 64 (A): 0.218 ----- 1.404 -0.151 -1.278 0.157 RESID 65 (A): 0.246 ----- -0.060 -0.718 -1.177 -0.334 RESID 66 (M): -3.176 ----- 1.314 -2.062 -2.322 -0.169 RESID 67 (Q): 1.148 ----- -0.030 -0.693 -1.753 0.000 RESID 68 (M): 1.479 ----- 0.613 0.836 -0.286 -0.176 RESID 69 (L): 3.125 ----- -0.477 0.468 -0.434 -0.206 RESID 70 (K): -0.866 ----- 0.169 -0.989 -1.522 -0.077 RESID 71 (E): 1.032 ----- 0.103 -0.346 -1.151 0.203 RESID 72 (T): 0.894 ----- -0.601 -0.277 -0.506 0.082 RESID 73 (I): 0.133 ----- -0.665 -0.240 -0.739 -0.375 RESID 74 (N): -1.577 ----- 1.497 -1.360 -1.552 -0.366 RESID 75 (E): 1.411 ----- 0.768 -0.775 -1.221 0.019 RESID 76 (E): 1.761 ----- 0.843 -0.626 -2.307 -0.022 RESID 77 (A): 2.892 ----- -0.261 -0.535 -1.455 0.244 RESID 78 (A): -1.386 ----- 1.891 -0.426 -1.643 -0.264 RESID 79 (E): 1.764 ----- -0.164 -0.851 -1.646 0.088 RESID 80 (W): 0.611 ----- 1.073 0.820 -0.905 -0.422 RESID 81 (D): 2.993 ----- 0.001 -0.192 -0.847 -0.005 RESID 82 (R): 1.365 ----- -0.126 0.106 -0.686 0.407 RESID 83 (L): -1.280 ----- -0.916 -1.829 -0.689 -0.237 RESID 84 (H): 2.336 ----- ----- 0.169 -3.154 -0.416 RESID 85 (P): ----- ----- 0.409 -0.087 -1.498 ----- RESID 86 (V): -1.672 ----- -0.324 -2.107 0.014 -0.210 RESID 87 (H): 0.203 ----- ----- -0.198 -2.439 0.234 RESID 88 (A): -1.158 ----- -0.832 -0.485 -0.418 -0.042 RESID 89 (G): 0.795 ----- -1.526 -0.115 ----- 0.572 RESID 90 (P): ----- ----- 0.772 -0.131 -1.234 ----- RESID 91 (I): 0.693 ----- -0.495 0.122 0.472 0.068 RESID 92 (A): 0.131 ----- -1.899 -0.863 -1.476 -0.112 RESID 93 (P): ----- ----- 1.005 -0.932 -1.248 ----- RESID 94 (G): 8.583 ----- 0.570 0.061 ----- 0.486 RESID 95 (Q): 1.216 ----- -0.020 0.030 -2.710 -0.100 RESID 96 (M): 2.210 ----- 0.182 0.100 -0.930 0.048 RESID 97 (R): -0.975 ----- -1.285 -1.519 -2.409 0.041 RESID 98 (E): -1.631 ----- -0.384 -0.913 -0.764 -0.029 RESID 99 (P): ----- ----- 1.279 -0.044 ----- ----- RESID 100 (R): 1.317 ----- 0.681 -2.037 -2.776 1.221 RESID 101 (G): 8.556 ----- -0.063 0.267 ----- 2.262 RESID 102 (S): -0.617 ----- 0.647 -0.803 -1.155 0.648 RESID 103 (D): 0.579 ----- 1.774 -0.788 0.189 -0.101 RESID 104 (I): 6.966 ----- -3.804 1.168 -1.891 -0.172 RESID 105 (A): -5.722 ----- 0.156 -1.460 -1.635 -0.697 RESID 106 (G): -3.193 ----- -1.656 -1.177 ----- -0.519 RESID 107 (T): -2.719 ----- 1.299 -1.589 -0.841 0.250 RESID 108 (T): -8.368 ----- -0.039 -1.241 -0.707 -0.508 RESID 109 (S): -3.629 ----- 0.869 -2.960 0.515 -0.751 RESID 110 (T): -4.177 ----- 0.727 -2.463 0.558 0.125 RESID 111 (L): -2.441 ----- -0.209 -0.539 -1.340 0.268 RESID 112 (Q): -2.011 ----- 1.570 -0.649 -1.056 -0.643 RESID 113 (E): 1.689 ----- -1.186 -0.889 -0.643 -0.863 RESID 114 (Q): -1.204 ----- -0.410 0.119 -2.024 -0.230 RESID 115 (I): -1.589 ----- 1.386 0.157 -0.368 -0.091 RESID 116 (G): 3.111 ----- 0.484 -0.065 ----- -0.028 RESID 117 (W): 0.922 ----- 0.701 2.969 -2.631 0.394 RESID 118 (M): -1.551 ----- 0.056 1.472 1.490 0.049 RESID 119 (T): -3.535 ----- -0.877 -1.045 0.045 0.003 RESID 120 (H): 0.111 ----- ----- -0.231 -3.386 -0.455 RESID 121 (N): 0.000 ----- -0.581 -1.402 0.579 0.109 RESID 123 (P): ----- ----- 1.480 0.408 -0.500 ----- RESID 124 (I): 0.763 ----- 1.468 1.491 -0.819 -0.475 RESID 125 (P): ----- ----- -1.138 0.070 -1.714 ----- RESID 126 (V): -0.910 ----- -0.476 -0.440 -1.119 0.930 RESID 127 (G): -2.079 ----- -0.778 -0.423 ----- -0.786 RESID 128 (E): -0.455 ----- 0.739 -1.187 -1.090 -0.126 RESID 129 (I): 1.360 ----- -1.105 -0.232 -0.746 -0.036 RESID 130 (Y): -2.201 ----- 1.252 -3.912 -1.893 -0.459 RESID 131 (K): -2.622 ----- -0.942 0.217 -1.086 0.100 RESID 132 (R): -1.581 ----- 0.300 -0.258 -1.793 -0.341 RESID 133 (W): 3.738 ----- -0.452 -0.598 0.118 0.344 RESID 134 (I): -0.701 ----- -0.046 -0.775 -0.550 0.509 RESID 135 (I): 1.563 ----- 0.369 0.384 -1.134 0.602 RESID 136 (L): 2.004 ----- 1.833 0.360 -1.079 -0.016 RESID 137 (G): 1.533 ----- -0.583 -0.100 ----- 0.117 RESID 138 (L): 0.498 ----- 0.142 -0.216 -0.594 0.990 RESID 139 (N): 0.315 ----- 0.234 0.210 0.305 0.252 RESID 140 (K): -0.375 ----- -0.261 0.015 -0.836 -0.102 RESID 141 (I): -0.346 ----- 0.669 -0.656 -0.652 -0.118 RESID 142 (V): -1.728 ----- 1.247 -0.904 -1.115 0.176 RESID 143 (R): -0.270 ----- -1.133 -1.010 -1.063 -0.451 RESID 144 (M): -1.229 ----- ----- 0.033 -0.165 -0.061 RESID 150 (I): ----- ----- -1.094 -6.614 ----- ----- RESID 151 (L): -0.453 ----- 1.855 0.205 -2.011 -0.100 RESID 152 (D): 1.524 ----- ----- 1.766 -3.249 -0.315 RESID 154 (R): ----- ----- 0.573 -0.665 -1.634 ----- RESID 155 (Q): 1.436 ----- 1.836 -0.535 -3.134 -0.048 RESID 156 (G): 4.269 ----- -1.558 1.567 ----- 1.267 RESID 157 (P): ----- ----- -0.056 0.577 ----- ----- RESID 158 (K): 1.106 ----- -0.234 -1.613 -1.698 0.456 RESID 159 (E): 3.090 ----- -0.248 -0.865 1.008 -0.598 RESID 160 (P): ----- ----- 0.294 -0.296 -0.632 ----- RESID 161 (F): 2.568 ----- -0.302 0.211 -1.370 0.214 RESID 162 (R): -2.963 ----- -0.601 -0.028 -0.554 0.631 RESID 163 (D): 0.163 ----- 0.256 -0.015 -1.365 -0.777 RESID 164 (Y): 3.100 ----- -1.141 -1.929 -0.903 -0.169 RESID 165 (V): 1.547 ----- -0.289 -0.801 0.088 0.280 RESID 166 (D): -1.241 ----- 0.396 -0.103 -0.312 -0.318 RESID 167 (R): -0.745 ----- 0.669 1.156 -0.467 -0.099 RESID 168 (F): 3.392 ----- ----- 0.384 ----- 0.411 RESID 193 (N): ----- ----- 1.143 -0.015 -1.859 ----- RESID 194 (A): 2.720 ----- -0.765 -0.744 -1.998 -0.295 RESID 195 (N): 0.861 ----- -2.446 -0.924 -2.440 0.927 RESID 196 (P): ----- ----- 0.951 -0.034 -0.565 ----- RESID 197 (D): -1.283 ----- 0.356 0.082 -0.077 -0.991 RESID 198 (C): -2.863 ----- 0.357 1.709 -0.985 -0.744 RESID 199 (K): 1.109 ----- -0.431 0.922 -0.894 0.908 RESID 200 (T): -1.856 ----- -0.034 -0.196 -0.284 -0.107 RESID 201 (I): 2.203 ----- -0.108 1.178 0.148 -0.415 RESID 202 (L): -1.599 ----- 1.446 -0.963 -0.420 -0.065 RESID 203 (K): 1.754 ----- 1.101 0.159 -1.799 -0.053 RESID 204 (A): -0.262 ----- 1.224 1.080 -1.906 -0.293 RESID 205 (L): -1.445 ----- 0.657 1.850 -1.395 0.167 RESID 206 (G): -2.553 ----- -2.902 -0.264 ----- -1.022 RESID 207 (P): ----- ----- 0.559 -0.805 -1.090 ----- RESID 208 (G): 3.794 ----- 1.091 0.479 ----- 0.392 RESID 209 (A): -2.285 ----- 0.049 -0.286 -0.648 -0.664 RESID 210 (T): -1.720 ----- -0.350 -0.648 0.248 0.411 RESID 211 (L): -1.045 ----- -0.027 -0.904 -1.442 0.015 RESID 212 (E): -1.313 ----- 0.842 0.145 -1.032 -0.227 RESID 213 (E): 0.921 ----- 1.304 -0.287 -0.798 0.143 RESID 214 (M): 1.368 ----- -0.971 0.104 -0.452 0.011 RESID 215 (M): -2.337 ----- 1.530 0.350 -0.385 0.335 RESID 216 (T): 1.269 ----- -0.471 0.018 -0.699 0.252 RESID 217 (A): -1.138 ----- 1.163 0.054 -0.507 -0.173 RESID 218 (C): -4.921 ----- 1.508 1.895 -0.840 -0.312 RESID 219 (Q): 0.898 ----- 0.170 0.896 -0.550 0.072 RESID 220 (G): -3.555 ----- 0.522 -0.419 ----- -0.188 DATA CS_STAT_INFO N RMS: 2.533 ppm Count: 168 Average Difference: 0.108 +/- 2.538 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.001 ppm Count: 179 Average Difference: -0.039 +/- 1.003 ppm DATA CS_STAT_INFO CA RMS: 1.151 ppm Count: 188 Average Difference: 0.340 +/- 1.103 ppm DATA CS_STAT_INFO CB RMS: 1.339 ppm Count: 164 Average Difference: 0.964 +/- 0.932 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 168 Average Difference: -0.003 +/- 0.452 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 116.964 4.833 RESID 2 (I): C 175.076 175.076 174.690 0.386 RESID 2 (I): CA 60.065 60.065 59.737 0.328 RESID 2 (I): CB 36.922 36.922 41.012 -4.090 RESID 2 (I): H 8.833 8.833 7.947 0.886 RESID 3 (V): N 123.386 123.386 124.239 -0.853 RESID 3 (V): C 173.600 173.600 173.924 -0.324 RESID 3 (V): CA 58.889 58.889 60.877 -1.988 RESID 3 (V): CB 34.329 34.329 36.595 -2.266 RESID 3 (V): H 8.866 8.866 8.853 0.013 RESID 4 (Q): N 122.509 122.509 122.154 0.355 RESID 4 (Q): C 176.878 176.878 175.761 1.117 RESID 4 (Q): CA 54.598 54.598 54.572 0.027 RESID 4 (Q): CB 29.830 29.830 30.903 -1.073 RESID 4 (Q): H 8.295 8.295 8.569 -0.274 RESID 5 (N): N 124.919 124.919 123.257 1.662 RESID 5 (N): C 177.265 177.265 177.354 -0.089 RESID 5 (N): CA 50.735 50.735 53.441 -2.706 RESID 5 (N): CB 38.044 38.044 39.006 -0.962 RESID 5 (N): H 8.826 8.826 8.910 -0.084 RESID 6 (L): N 119.054 119.054 122.714 -3.660 RESID 6 (L): C 178.117 178.117 177.258 0.859 RESID 6 (L): CA 57.091 57.091 57.507 -0.416 RESID 6 (L): CB 40.486 40.486 41.252 -0.766 RESID 6 (L): H 8.122 8.122 8.701 -0.579 RESID 7 (Q): N 116.418 116.418 116.728 -0.310 RESID 7 (Q): C 176.219 176.219 176.370 -0.151 RESID 7 (Q): CA 55.744 55.744 55.594 0.149 RESID 7 (Q): CB 27.704 27.704 28.160 -0.456 RESID 7 (Q): H 7.508 7.508 7.903 -0.395 RESID 8 (G): N 108.195 108.195 106.811 1.384 RESID 8 (G): C 174.173 174.173 173.471 0.702 RESID 8 (G): CA 44.989 44.989 45.025 -0.036 RESID 8 (G): H 8.030 8.030 7.833 0.197 RESID 9 (Q): N 120.479 120.479 117.528 2.951 RESID 9 (Q): C 175.131 175.131 175.749 -0.618 RESID 9 (Q): CA 53.889 53.889 54.863 -0.974 RESID 9 (Q): CB 28.735 28.735 29.531 -0.796 RESID 9 (Q): H 7.856 7.856 7.863 -0.007 RESID 10 (M): N 121.290 121.290 122.020 -0.730 RESID 10 (M): C 175.928 175.928 176.060 -0.132 RESID 10 (M): CA 53.759 53.759 54.073 -0.314 RESID 10 (M): CB 30.347 30.347 30.785 -0.438 RESID 10 (M): H 8.403 8.403 8.623 -0.220 RESID 11 (V): N 120.364 120.364 122.034 -1.670 RESID 11 (V): C 174.208 174.208 173.638 0.570 RESID 11 (V): CA 59.235 59.235 59.082 0.153 RESID 11 (V): CB 34.606 34.606 36.404 -1.798 RESID 11 (V): H 9.036 9.036 8.909 0.127 RESID 12 (H): N 121.877 121.877 123.301 -1.424 RESID 12 (H): CA 56.827 56.827 56.143 0.684 RESID 12 (H): CB 31.713 31.713 30.533 1.180 RESID 12 (H): H 8.642 8.642 8.670 -0.028 RESID 13 (Q): N 126.102 126.102 127.009 -0.907 RESID 13 (Q): C 173.703 173.703 174.184 -0.481 RESID 13 (Q): CA 53.626 53.626 54.249 -0.623 RESID 13 (Q): CB 31.524 31.524 30.691 0.833 RESID 13 (Q): H 7.905 7.905 8.148 -0.243 RESID 14 (A): N 125.798 125.798 128.302 -2.504 RESID 14 (A): C 178.115 178.115 178.020 0.095 RESID 14 (A): CA 51.739 51.739 52.347 -0.608 RESID 14 (A): CB 18.009 18.009 19.561 -1.552 RESID 14 (A): H 8.248 8.248 8.419 -0.171 RESID 15 (I): N 121.853 121.853 122.795 -0.942 RESID 15 (I): C 174.670 174.670 176.549 -1.879 RESID 15 (I): CA 61.604 61.604 62.049 -0.445 RESID 15 (I): CB 37.613 37.613 38.242 -0.629 RESID 15 (I): H 8.207 8.207 8.399 -0.192 RESID 16 (S): N 123.681 123.681 123.506 0.175 RESID 16 (S): C 174.298 174.298 174.358 -0.060 RESID 16 (S): CA 55.823 55.823 57.414 -1.591 RESID 16 (S): CB 63.057 63.057 63.561 -0.504 RESID 16 (S): H 8.391 8.391 8.475 -0.084 RESID 17 (P): C 178.827 178.827 177.944 0.883 RESID 17 (P): CA 65.038 65.038 65.513 -0.475 RESID 17 (P): CB 31.142 31.142 31.824 -0.682 RESID 18 (R): N 116.467 116.467 117.100 -0.633 RESID 18 (R): C 179.351 179.351 178.654 0.697 RESID 18 (R): CA 58.853 58.853 59.671 -0.818 RESID 18 (R): CB 28.926 28.926 29.416 -0.490 RESID 18 (R): H 7.914 7.914 8.582 -0.668 RESID 19 (T): N 119.838 119.838 118.510 1.328 RESID 19 (T): C 175.796 175.796 176.387 -0.591 RESID 19 (T): CA 65.919 65.919 67.122 -1.203 RESID 19 (T): CB 67.762 67.762 68.419 -0.658 RESID 19 (T): H 7.620 7.620 7.360 0.260 RESID 20 (L): N 121.383 121.383 123.013 -1.630 RESID 20 (L): C 178.591 178.591 178.456 0.135 RESID 20 (L): CA 57.802 57.802 58.609 -0.807 RESID 20 (L): CB 40.426 40.426 41.965 -1.539 RESID 20 (L): H 7.963 7.963 8.516 -0.553 RESID 21 (N): N 116.284 116.284 117.470 -1.186 RESID 21 (N): C 177.526 177.526 177.845 -0.319 RESID 21 (N): CA 55.679 55.679 55.970 -0.291 RESID 21 (N): CB 37.657 37.657 37.854 -0.197 RESID 21 (N): H 8.518 8.518 8.377 0.141 RESID 22 (A): N 122.464 122.464 123.670 -1.206 RESID 22 (A): CA 54.486 54.486 55.180 -0.694 RESID 22 (A): CB 17.409 17.409 18.183 -0.774 RESID 22 (A): H 7.686 7.686 8.019 -0.333 RESID 23 (W): C 175.906 175.906 178.197 -2.291 RESID 23 (W): CA 58.118 58.118 60.312 -2.194 RESID 24 (V): N 118.364 118.364 118.266 0.098 RESID 24 (V): C 178.306 178.306 178.138 0.168 RESID 24 (V): CA 66.121 66.121 66.138 -0.017 RESID 24 (V): CB 30.675 30.675 31.489 -0.814 RESID 24 (V): H 8.211 8.211 8.183 0.028 RESID 25 (K): N 118.058 118.058 120.722 -2.664 RESID 25 (K): C 178.704 178.704 178.901 -0.197 RESID 25 (K): CA 58.386 58.386 58.964 -0.578 RESID 25 (K): CB 30.792 30.792 31.918 -1.125 RESID 25 (K): H 7.664 7.664 7.501 0.163 RESID 26 (V): C 177.469 177.469 178.153 -0.684 RESID 26 (V): CA 65.601 65.601 66.810 -1.209 RESID 27 (V): N 120.450 120.450 119.239 1.211 RESID 27 (V): C 179.017 179.017 177.736 1.281 RESID 27 (V): CA 65.332 65.332 66.060 -0.728 RESID 27 (V): H 7.267 7.267 7.354 -0.087 RESID 28 (E): N 120.013 120.013 117.833 2.180 RESID 28 (E): C 178.548 178.548 179.343 -0.795 RESID 28 (E): CA 58.829 58.829 59.162 -0.333 RESID 28 (E): CB 28.996 28.996 29.326 -0.330 RESID 28 (E): H 8.152 8.152 7.553 0.599 RESID 29 (E): N 116.341 116.341 118.772 -2.431 RESID 29 (E): C 178.425 178.425 178.711 -0.286 RESID 29 (E): CA 58.074 58.074 58.222 -0.148 RESID 29 (E): CB 29.963 29.963 30.311 -0.348 RESID 29 (E): H 8.016 8.016 8.062 -0.046 RESID 30 (K): N 115.917 115.917 120.018 -4.101 RESID 30 (K): C 176.723 176.723 175.748 0.975 RESID 30 (K): CA 54.979 54.979 54.036 0.943 RESID 30 (K): CB 31.428 31.428 29.874 1.554 RESID 30 (K): H 8.305 8.305 8.292 0.013 RESID 31 (A): N 123.568 123.568 123.403 0.165 RESID 31 (A): C 174.002 174.002 176.750 -2.748 RESID 31 (A): CA 52.659 52.659 54.505 -1.846 RESID 31 (A): CB 16.561 16.561 18.567 -2.006 RESID 31 (A): H 7.776 7.776 7.310 0.466 RESID 32 (F): N 113.734 113.734 117.873 -4.139 RESID 32 (F): C 174.655 174.655 174.622 0.033 RESID 32 (F): CA 57.609 57.609 55.969 1.640 RESID 32 (F): CB 36.684 36.684 38.053 -1.369 RESID 32 (F): H 7.165 7.165 8.224 -1.059 RESID 33 (S): N 114.771 114.771 119.062 -4.291 RESID 33 (S): C 173.330 173.330 174.240 -0.910 RESID 33 (S): CA 56.575 56.575 57.320 -0.745 RESID 33 (S): CB 62.710 62.710 63.374 -0.665 RESID 33 (S): H 7.103 7.103 7.575 -0.472 RESID 34 (P): C 178.587 178.587 178.432 0.155 RESID 34 (P): CA 65.758 65.758 65.464 0.294 RESID 34 (P): CB 30.853 30.853 31.893 -1.040 RESID 35 (E): N 116.146 116.146 117.744 -1.598 RESID 35 (E): C 177.344 177.344 178.495 -1.151 RESID 35 (E): CA 58.325 58.325 58.967 -0.642 RESID 35 (E): CB 28.896 28.896 29.237 -0.341 RESID 35 (E): H 8.524 8.524 8.810 -0.286 RESID 36 (V): N 117.234 117.234 118.722 -1.488 RESID 36 (V): C 176.812 176.812 177.825 -1.013 RESID 36 (V): CA 64.662 64.662 66.110 -1.448 RESID 36 (V): CB 30.815 30.815 31.879 -1.064 RESID 36 (V): H 8.182 8.182 7.848 0.334 RESID 37 (I): N 119.576 119.576 120.441 -0.865 RESID 37 (I): C 175.364 175.364 174.952 0.412 RESID 37 (I): CA 67.294 67.294 67.117 0.177 RESID 37 (I): CB 34.073 34.073 35.548 -1.475 RESID 37 (I): H 7.438 7.438 7.528 -0.090 RESID 38 (P): C 180.208 180.208 179.076 1.132 RESID 38 (P): CA 64.949 64.949 66.187 -1.238 RESID 38 (P): CB 29.647 29.647 31.643 -1.996 RESID 39 (M): N 116.366 116.366 116.879 -0.513 RESID 39 (M): C 177.328 177.328 178.333 -1.005 RESID 39 (M): CA 57.774 57.774 59.808 -2.034 RESID 39 (M): CB 31.107 31.107 32.688 -1.581 RESID 39 (M): H 7.018 7.018 7.484 -0.466 RESID 40 (F): N 120.980 120.980 120.859 0.121 RESID 40 (F): C 178.739 178.739 176.778 1.961 RESID 40 (F): CA 61.458 61.458 61.435 0.023 RESID 40 (F): CB 37.615 37.615 38.950 -1.335 RESID 40 (F): H 8.748 8.748 8.869 -0.121 RESID 41 (S): N 114.837 114.837 116.441 -1.604 RESID 41 (S): C 175.784 175.784 176.552 -0.768 RESID 41 (S): CA 61.979 61.979 61.077 0.902 RESID 41 (S): H 8.327 8.327 8.105 0.222 RESID 42 (A): N 122.409 122.409 125.223 -2.814 RESID 42 (A): C 180.423 180.423 180.175 0.248 RESID 42 (A): CA 54.191 54.191 54.644 -0.453 RESID 42 (A): CB 17.418 17.418 18.560 -1.142 RESID 42 (A): H 7.703 7.703 7.578 0.125 RESID 43 (L): C 176.663 176.663 178.088 -1.425 RESID 43 (L): CA 55.701 55.701 56.916 -1.216 RESID 44 (S): N 109.630 109.630 111.955 -2.325 RESID 44 (S): C 174.789 174.789 174.434 0.355 RESID 44 (S): CA 57.060 57.060 57.049 0.011 RESID 44 (S): CB 62.801 62.801 62.584 0.217 RESID 44 (S): H 7.083 7.083 7.519 -0.436 RESID 45 (E): N 125.573 125.573 123.896 1.677 RESID 45 (E): C 178.209 178.209 177.702 0.507 RESID 45 (E): CA 57.828 57.828 57.742 0.086 RESID 45 (E): CB 28.286 28.286 29.232 -0.946 RESID 45 (E): H 7.005 7.005 7.168 -0.163 RESID 46 (G): N 115.883 115.883 112.380 3.503 RESID 46 (G): C 174.335 174.335 173.812 0.523 RESID 46 (G): CA 45.438 45.438 45.318 0.120 RESID 46 (G): H 9.218 9.218 8.483 0.735 RESID 47 (A): N 120.289 120.289 124.782 -4.493 RESID 47 (A): C 178.457 178.457 177.287 1.170 RESID 47 (A): CA 52.699 52.699 52.030 0.669 RESID 47 (A): CB 19.300 19.300 19.403 -0.103 RESID 47 (A): H 7.425 7.425 7.482 -0.057 RESID 48 (T): N 109.456 109.456 115.907 -6.451 RESID 48 (T): C 174.625 174.625 174.690 -0.065 RESID 48 (T): CA 59.497 59.497 60.298 -0.801 RESID 48 (T): CB 68.913 68.913 68.643 0.270 RESID 48 (T): H 8.714 8.714 8.000 0.714 RESID 49 (P): C 176.943 176.943 178.582 -1.639 RESID 49 (P): CA 66.751 66.751 66.306 0.445 RESID 49 (P): CB 29.736 29.736 31.683 -1.948 RESID 50 (Q): N 116.430 116.430 117.269 -0.839 RESID 50 (Q): C 178.919 178.919 177.884 1.035 RESID 50 (Q): CA 59.693 59.693 59.118 0.575 RESID 50 (Q): CB 28.084 28.084 28.130 -0.046 RESID 50 (Q): H 8.343 8.343 8.483 -0.140 RESID 51 (D): N 120.777 120.777 120.558 0.219 RESID 51 (D): C 178.224 178.224 179.084 -0.860 RESID 51 (D): CA 57.243 57.243 57.342 -0.099 RESID 51 (D): CB 40.659 40.659 40.536 0.123 RESID 51 (D): H 7.911 7.911 7.726 0.185 RESID 52 (L): N 120.348 120.348 120.189 0.159 RESID 52 (L): C 178.982 178.982 179.142 -0.160 RESID 52 (L): CA 57.719 57.719 58.103 -0.384 RESID 52 (L): CB 39.370 39.370 41.788 -2.418 RESID 52 (L): H 8.047 8.047 8.386 -0.339 RESID 53 (N): N 118.184 118.184 117.229 0.955 RESID 53 (N): C 178.149 178.149 177.900 0.249 RESID 53 (N): CA 56.040 56.040 56.108 -0.068 RESID 53 (N): CB 36.716 36.716 38.073 -1.357 RESID 53 (N): H 8.598 8.598 8.379 0.219 RESID 54 (T): N 120.221 120.221 118.511 1.710 RESID 54 (T): C 177.093 177.093 176.674 0.419 RESID 54 (T): CA 66.747 66.747 66.704 0.043 RESID 54 (T): CB 67.605 67.605 68.660 -1.055 RESID 54 (T): H 8.376 8.376 8.066 0.310 RESID 55 (M): N 120.351 120.351 120.089 0.262 RESID 55 (M): C 179.471 179.471 179.362 0.109 RESID 55 (M): CA 59.922 59.922 58.011 1.911 RESID 55 (M): CB 32.091 32.091 31.927 0.164 RESID 55 (M): H 7.899 7.899 7.991 -0.092 RESID 56 (L): N 121.056 121.056 119.604 1.452 RESID 56 (L): C 178.977 178.977 179.533 -0.556 RESID 56 (L): CA 57.792 57.792 57.545 0.247 RESID 56 (L): CB 40.223 40.223 41.408 -1.185 RESID 56 (L): H 8.531 8.531 8.005 0.526 RESID 57 (N): N 116.462 116.462 118.273 -1.811 RESID 57 (N): C 177.102 177.102 178.012 -0.910 RESID 57 (N): CA 54.773 54.773 56.452 -1.679 RESID 57 (N): CB 37.592 37.592 38.760 -1.168 RESID 57 (N): H 8.376 8.376 8.612 -0.236 RESID 58 (T): N 111.759 111.759 114.871 -3.112 RESID 58 (T): C 174.958 174.958 175.733 -0.775 RESID 58 (T): CA 63.640 63.640 64.968 -1.328 RESID 58 (T): CB 69.069 69.069 69.316 -0.247 RESID 58 (T): H 7.485 7.485 7.799 -0.314 RESID 59 (V): N 120.111 120.111 115.572 4.539 RESID 59 (V): C 175.994 175.994 176.170 -0.176 RESID 59 (V): CA 62.564 62.564 59.584 2.980 RESID 59 (V): CB 30.523 30.523 31.000 -0.477 RESID 59 (V): H 7.304 7.304 7.555 -0.251 RESID 60 (G): N 113.268 113.268 111.055 2.213 RESID 60 (G): C 174.472 174.472 175.217 -0.745 RESID 60 (G): CA 44.892 44.892 47.185 -2.293 RESID 60 (G): H 8.192 8.192 7.475 0.717 RESID 61 (G): N 108.982 108.982 108.381 0.601 RESID 61 (G): C 173.931 173.931 175.371 -1.440 RESID 61 (G): CA 44.891 44.891 46.042 -1.151 RESID 61 (G): H 8.208 8.208 8.356 -0.148 RESID 62 (H): N 119.366 119.366 122.344 -2.978 RESID 62 (H): CA 55.375 55.375 55.882 -0.507 RESID 62 (H): CB 28.338 28.338 28.047 0.291 RESID 62 (H): H 8.250 8.250 7.743 0.507 RESID 63 (Q): N 120.109 120.109 124.473 -4.364 RESID 63 (Q): C 178.616 178.616 177.695 0.921 RESID 63 (Q): CA 60.120 60.120 58.986 1.134 RESID 63 (Q): CB 27.520 27.520 28.511 -0.991 RESID 63 (Q): H 8.314 8.314 7.907 0.407 RESID 64 (A): N 122.074 122.074 121.730 0.344 RESID 64 (A): C 180.645 180.645 179.095 1.550 RESID 64 (A): CA 54.781 54.781 54.880 -0.099 RESID 64 (A): CB 16.830 16.830 17.763 -0.933 RESID 64 (A): H 8.641 8.641 8.561 0.080 RESID 65 (A): N 122.037 122.037 121.673 0.364 RESID 65 (A): C 179.165 179.165 179.218 -0.053 RESID 65 (A): CA 54.300 54.300 55.019 -0.719 RESID 65 (A): CB 17.403 17.403 18.563 -1.160 RESID 65 (A): H 7.947 7.947 8.264 -0.317 RESID 66 (M): N 115.905 115.905 118.800 -2.895 RESID 66 (M): C 179.427 179.427 178.182 1.245 RESID 66 (M): CA 56.210 56.210 58.033 -1.823 RESID 66 (M): CB 29.680 29.680 32.142 -2.462 RESID 66 (M): H 8.328 8.328 8.537 -0.209 RESID 67 (Q): N 120.620 120.620 119.999 0.621 RESID 67 (Q): C 178.381 178.381 178.188 0.193 RESID 67 (Q): CA 58.494 58.494 58.571 -0.076 RESID 67 (Q): CB 26.902 26.902 27.836 -0.934 RESID 67 (Q): H 8.177 8.177 8.263 -0.086 RESID 68 (M): N 119.708 119.708 119.109 0.599 RESID 68 (M): C 179.669 179.669 178.959 0.710 RESID 68 (M): CA 58.422 58.422 57.265 1.157 RESID 68 (M): CB 31.717 31.717 31.841 -0.124 RESID 68 (M): H 7.565 7.565 7.677 -0.112 RESID 69 (L): N 123.233 123.233 120.172 3.061 RESID 69 (L): C 178.454 178.454 178.923 -0.469 RESID 69 (L): CA 58.509 58.509 58.067 0.442 RESID 69 (L): CB 40.712 40.712 41.231 -0.519 RESID 69 (L): H 8.292 8.292 8.489 -0.197 RESID 70 (K): N 119.545 119.545 120.278 -0.733 RESID 70 (K): C 178.891 178.891 178.611 0.280 RESID 70 (K): CA 59.369 59.369 60.107 -0.738 RESID 70 (K): CB 30.800 30.800 32.309 -1.509 RESID 70 (K): H 8.309 8.309 8.350 -0.041 RESID 71 (E): N 119.052 119.052 118.004 1.048 RESID 71 (E): C 179.463 179.463 179.367 0.096 RESID 71 (E): CA 59.085 59.085 59.465 -0.380 RESID 71 (E): CB 28.395 28.395 29.538 -1.143 RESID 71 (E): H 8.167 8.167 7.973 0.194 RESID 72 (T): N 117.959 117.959 117.126 0.833 RESID 72 (T): C 175.916 175.916 176.629 -0.713 RESID 72 (T): CA 66.929 66.929 66.918 0.011 RESID 72 (T): CB 68.245 68.245 68.702 -0.457 RESID 72 (T): H 7.798 7.798 7.719 0.079 RESID 73 (I): N 122.304 122.304 122.331 -0.027 RESID 73 (I): C 176.862 176.862 177.777 -0.915 RESID 73 (I): CA 65.578 65.578 65.805 -0.227 RESID 73 (I): CB 37.005 37.005 37.809 -0.804 RESID 73 (I): H 8.264 8.264 8.708 -0.444 RESID 74 (N): N 116.969 116.969 118.079 -1.110 RESID 74 (N): C 178.642 178.642 177.885 0.757 RESID 74 (N): CA 55.608 55.608 56.085 -0.477 RESID 74 (N): CB 36.993 36.993 37.804 -0.811 RESID 74 (N): H 8.168 8.168 8.618 -0.450 RESID 75 (E): N 122.119 122.119 120.728 1.391 RESID 75 (E): C 179.549 179.549 178.897 0.652 RESID 75 (E): CA 58.922 58.922 59.557 -0.635 RESID 75 (E): CB 28.408 28.408 29.688 -1.280 RESID 75 (E): H 7.917 7.917 7.932 -0.015 RESID 76 (E): N 120.864 120.864 119.369 1.495 RESID 76 (E): C 179.419 179.419 178.504 0.915 RESID 76 (E): CA 57.666 57.666 58.078 -0.412 RESID 76 (E): CB 26.090 26.090 28.121 -2.031 RESID 76 (E): H 8.093 8.093 8.129 -0.036 RESID 77 (A): N 124.313 124.313 121.461 2.852 RESID 77 (A): C 178.886 178.886 179.092 -0.206 RESID 77 (A): CA 54.409 54.409 54.990 -0.581 RESID 77 (A): CB 16.646 16.646 18.067 -1.421 RESID 77 (A): H 8.252 8.252 7.899 0.353 RESID 78 (A): N 119.677 119.677 120.713 -1.036 RESID 78 (A): C 181.363 181.363 179.792 1.571 RESID 78 (A): CA 54.216 54.216 54.720 -0.504 RESID 78 (A): CB 16.780 16.780 18.387 -1.607 RESID 78 (A): H 7.448 7.448 7.699 -0.251 RESID 79 (E): N 121.439 121.439 119.103 2.336 RESID 79 (E): C 178.435 178.435 178.300 0.135 RESID 79 (E): CA 58.108 58.108 59.720 -1.612 RESID 79 (E): CB 28.086 28.086 29.465 -1.379 RESID 79 (E): H 7.703 7.703 7.670 0.033 RESID 80 (W): N 121.542 121.542 121.990 -0.448 RESID 80 (W): C 179.638 179.638 177.775 1.863 RESID 80 (W): CA 61.332 61.332 60.450 0.882 RESID 80 (W): CB 28.839 28.839 29.744 -0.905 RESID 80 (W): H 8.403 8.403 8.708 -0.305 RESID 81 (D): N 120.032 120.032 118.276 1.756 RESID 81 (D): C 178.560 178.560 178.650 -0.090 RESID 81 (D): CA 57.136 57.136 57.241 -0.105 RESID 81 (D): CB 38.998 38.998 39.845 -0.847 RESID 81 (D): H 8.160 8.160 8.175 -0.015 RESID 82 (R): N 121.010 121.010 119.245 1.765 RESID 82 (R): C 178.218 178.218 178.369 -0.151 RESID 82 (R): CA 58.773 58.773 58.117 0.656 RESID 82 (R): CB 29.634 29.634 30.122 -0.488 RESID 82 (R): H 7.773 7.773 7.378 0.395 RESID 83 (L): N 117.073 117.073 117.349 -0.276 RESID 83 (L): C 176.303 176.303 177.162 -0.859 RESID 83 (L): CA 54.728 54.728 56.264 -1.536 RESID 83 (L): CB 41.595 41.595 42.616 -1.021 RESID 83 (L): H 7.524 7.524 7.865 -0.341 RESID 84 (H): N 117.332 117.332 114.902 2.430 RESID 84 (H): CA 52.667 52.667 52.862 -0.195 RESID 84 (H): CB 26.492 26.492 28.838 -2.346 RESID 84 (H): H 7.605 7.605 7.884 -0.279 RESID 85 (P): C 177.121 177.121 176.877 0.244 RESID 85 (P): CA 62.693 62.693 62.383 0.310 RESID 85 (P): CB 30.970 30.970 32.307 -1.337 RESID 86 (V): N 121.026 121.026 121.106 -0.080 RESID 86 (V): C 176.285 176.285 175.213 1.072 RESID 86 (V): CA 61.702 61.702 63.158 -1.456 RESID 86 (V): CB 31.980 31.980 32.179 -0.199 RESID 86 (V): H 8.128 8.128 8.354 -0.226 RESID 87 (H): N 125.331 125.331 122.409 2.922 RESID 87 (H): CA 55.413 55.413 54.833 0.580 RESID 87 (H): CB 29.192 29.192 29.946 -0.754 RESID 87 (H): H 8.764 8.764 7.938 0.826 RESID 88 (A): N 127.669 127.669 128.695 -1.026 RESID 88 (A): C 177.486 177.486 177.873 -0.387 RESID 88 (A): CA 51.838 51.838 52.587 -0.748 RESID 88 (A): CB 18.382 18.382 19.349 -0.967 RESID 88 (A): H 8.390 8.390 8.343 0.047 RESID 89 (G): N 109.329 109.329 109.290 0.039 RESID 89 (G): C 171.236 171.236 173.257 -2.021 RESID 89 (G): CA 43.948 43.948 43.925 0.023 RESID 89 (G): H 7.941 7.941 8.252 -0.311 RESID 90 (P): C 176.958 176.958 176.401 0.557 RESID 90 (P): CA 62.511 62.511 62.437 0.074 RESID 90 (P): CB 31.228 31.228 32.383 -1.155 RESID 91 (I): N 122.182 122.182 121.581 0.601 RESID 91 (I): C 175.783 175.783 176.248 -0.465 RESID 91 (I): CA 59.715 59.715 59.537 0.178 RESID 91 (I): CB 37.690 37.690 37.277 0.413 RESID 91 (I): H 8.241 8.241 8.188 0.053 RESID 92 (A): N 130.752 130.752 130.505 0.247 RESID 92 (A): C 175.049 175.049 176.927 -1.878 RESID 92 (A): CA 50.053 50.053 50.907 -0.854 RESID 92 (A): CB 17.025 17.025 18.524 -1.499 RESID 92 (A): H 8.263 8.263 8.378 -0.115 RESID 93 (P): C 178.175 178.175 177.085 1.090 RESID 93 (P): CA 63.531 63.531 64.537 -1.006 RESID 93 (P): CB 30.598 30.598 31.856 -1.258 RESID 94 (G): N 112.274 112.274 103.874 8.400 RESID 94 (G): C 174.269 174.269 173.804 0.465 RESID 94 (G): CA 44.950 44.950 44.886 0.064 RESID 94 (G): H 8.613 8.613 8.108 0.505 RESID 95 (Q): N 120.049 120.049 118.785 1.264 RESID 95 (Q): C 175.195 175.195 175.058 0.137 RESID 95 (Q): CA 54.181 54.181 54.785 -0.604 RESID 95 (Q): CB 28.964 28.964 31.034 -2.070 RESID 95 (Q): H 7.788 7.788 7.826 -0.038 RESID 96 (M): N 121.542 121.542 120.568 0.974 RESID 96 (M): C 176.075 176.075 175.484 0.591 RESID 96 (M): CA 54.302 54.302 53.653 0.649 RESID 96 (M): CB 33.487 33.487 35.022 -1.535 RESID 96 (M): H 8.414 8.414 8.386 0.028 RESID 97 (R): N 123.895 123.895 125.376 -1.481 RESID 97 (R): C 174.886 174.886 175.908 -1.022 RESID 97 (R): CA 54.851 54.851 56.191 -1.341 RESID 97 (R): CB 29.102 29.102 30.402 -1.300 RESID 97 (R): H 8.668 8.668 8.463 0.205 RESID 98 (E): N 123.454 123.454 124.503 -1.049 RESID 98 (E): C 174.698 174.698 175.296 -0.598 RESID 98 (E): CA 53.934 53.934 55.475 -1.541 RESID 98 (E): CB 28.870 28.870 29.917 -1.047 RESID 98 (E): H 8.640 8.640 8.893 -0.253 RESID 99 (P): C 177.310 177.310 176.523 0.787 RESID 99 (P): CA 62.255 62.255 62.179 0.076 RESID 100 (R): N 122.249 122.249 120.847 1.402 RESID 100 (R): C 178.541 178.541 178.483 0.058 RESID 100 (R): CA 52.791 52.791 55.597 -2.806 RESID 100 (R): CB 29.651 29.651 32.161 -2.510 RESID 100 (R): H 9.705 9.705 8.597 1.108 RESID 101 (G): N 117.171 117.171 108.888 8.283 RESID 101 (G): C 176.082 176.082 176.076 0.006 RESID 101 (G): CA 47.978 47.978 47.344 0.634 RESID 101 (G): H 11.576 11.576 9.224 2.352 RESID 102 (S): N 115.107 115.107 116.083 -0.976 RESID 102 (S): C 176.928 176.928 176.079 0.849 RESID 102 (S): CA 60.505 60.505 61.842 -1.337 RESID 102 (S): CB 61.273 61.273 62.712 -1.439 RESID 102 (S): H 9.200 9.200 8.583 0.617 RESID 103 (D): N 123.327 123.327 122.967 0.360 RESID 103 (D): C 179.792 179.792 177.981 1.811 RESID 103 (D): CA 56.436 56.436 57.110 -0.674 RESID 103 (D): CB 40.660 40.660 40.361 0.299 RESID 103 (D): H 7.313 7.313 7.383 -0.070 RESID 104 (I): N 126.089 126.089 119.022 7.067 RESID 104 (I): C 172.708 172.708 176.516 -3.808 RESID 104 (I): CA 65.268 65.268 64.003 1.265 RESID 104 (I): CB 35.733 35.733 37.423 -1.690 RESID 104 (I): H 7.376 7.376 7.436 -0.060 RESID 105 (A): N 112.574 112.574 118.215 -5.641 RESID 105 (A): C 177.245 177.245 177.288 -0.043 RESID 105 (A): CA 50.158 50.158 51.754 -1.595 RESID 105 (A): CB 17.583 17.583 19.269 -1.686 RESID 105 (A): H 6.905 6.905 7.556 -0.651 RESID 106 (G): N 102.545 102.545 106.248 -3.703 RESID 106 (G): C 173.806 173.806 175.507 -1.701 RESID 106 (G): CA 44.935 44.935 46.143 -1.208 RESID 106 (G): H 6.901 6.901 7.371 -0.470 RESID 107 (T): N 113.545 113.545 116.273 -2.728 RESID 107 (T): C 176.994 176.994 175.693 1.301 RESID 107 (T): CA 63.491 63.491 65.049 -1.558 RESID 107 (T): CB 68.163 68.163 68.992 -0.829 RESID 107 (T): H 8.167 8.167 7.923 0.244 RESID 108 (T): N 106.587 106.587 115.724 -9.137 RESID 108 (T): C 173.286 173.286 173.270 0.016 RESID 108 (T): CA 60.644 60.644 62.126 -1.482 RESID 108 (T): CB 68.841 68.841 69.511 -0.670 RESID 108 (T): H 7.078 7.078 7.607 -0.529 RESID 109 (S): N 112.545 112.545 116.143 -3.598 RESID 109 (S): C 174.072 174.072 173.494 0.578 RESID 109 (S): CA 53.759 53.759 56.301 -2.542 RESID 109 (S): CB 65.925 65.925 65.463 0.462 RESID 109 (S): H 7.063 7.063 7.779 -0.716 RESID 110 (T): N 113.000 113.000 114.294 -1.294 RESID 110 (T): C 175.876 175.876 176.453 -0.577 RESID 110 (T): CA 59.109 59.109 60.238 -1.129 RESID 110 (T): CB 70.769 70.769 70.635 0.133 RESID 110 (T): H 8.787 8.787 8.467 0.320 RESID 111 (L): N 122.955 122.955 119.498 3.457 RESID 111 (L): C 178.190 178.190 178.301 -0.111 RESID 111 (L): CA 57.509 57.509 58.059 -0.550 RESID 111 (L): CB 39.984 39.984 40.861 -0.877 RESID 111 (L): H 8.744 8.744 8.687 0.057 RESID 112 (Q): N 116.038 116.038 118.469 -2.431 RESID 112 (Q): C 179.694 179.694 178.774 0.920 RESID 112 (Q): CA 59.104 59.104 59.044 0.061 RESID 112 (Q): CB 26.831 26.831 27.887 -1.056 RESID 112 (Q): H 8.087 8.087 8.749 -0.662 RESID 113 (E): N 121.141 121.141 119.742 1.399 RESID 113 (E): C 177.739 177.739 179.052 -1.313 RESID 113 (E): CA 58.363 58.363 59.313 -0.950 RESID 113 (E): CB 28.268 28.268 29.064 -0.796 RESID 113 (E): H 7.597 7.597 7.672 -0.075 RESID 114 (Q): N 118.191 118.191 119.417 -1.226 RESID 114 (Q): C 178.242 178.242 178.662 -0.420 RESID 114 (Q): CA 59.584 59.584 59.484 0.100 RESID 114 (Q): CB 26.944 26.944 28.993 -2.049 RESID 114 (Q): H 7.939 7.939 8.201 -0.262 RESID 115 (I): N 118.450 118.450 120.047 -1.597 RESID 115 (I): C 179.560 179.560 178.156 1.404 RESID 115 (I): CA 65.128 65.128 64.964 0.164 RESID 115 (I): CB 37.374 37.374 37.715 -0.341 RESID 115 (I): H 8.568 8.568 8.671 -0.103 RESID 116 (G): N 111.333 111.333 108.229 3.104 RESID 116 (G): C 176.068 176.068 175.584 0.484 RESID 116 (G): CA 46.753 46.753 46.819 -0.067 RESID 116 (G): H 8.096 8.096 8.122 -0.026 RESID 117 (W): N 121.898 121.898 121.526 0.372 RESID 117 (W): C 178.922 178.922 178.240 0.682 RESID 117 (W): CA 61.621 61.621 59.058 2.563 RESID 117 (W): CB 26.857 26.857 29.673 -2.816 RESID 117 (W): H 8.209 8.209 7.763 0.446 RESID 118 (M): N 116.542 116.542 117.679 -1.137 RESID 118 (M): C 177.388 177.388 177.192 0.196 RESID 118 (M): CA 59.236 59.236 58.776 0.460 RESID 118 (M): CB 33.926 33.926 32.944 0.982 RESID 118 (M): H 8.444 8.444 8.313 0.131 RESID 119 (T): N 105.059 105.059 108.059 -3.000 RESID 119 (T): C 173.698 173.698 174.473 -0.775 RESID 119 (T): CA 60.733 60.733 61.596 -0.863 RESID 119 (T): CB 69.513 69.513 69.125 0.388 RESID 119 (T): H 7.846 7.846 7.802 0.044 RESID 120 (H): N 123.771 123.771 122.903 0.868 RESID 120 (H): CA 56.833 56.833 56.619 0.214 RESID 120 (H): CB 28.064 28.064 31.186 -3.122 RESID 120 (H): H 7.164 7.164 7.778 -0.614 RESID 121 (N): N 119.903 119.903 119.725 0.178 RESID 121 (N): C 172.676 172.676 173.493 -0.817 RESID 121 (N): CA 48.856 48.856 50.124 -1.268 RESID 121 (N): CB 39.097 39.097 38.222 0.875 RESID 121 (N): H 7.343 7.343 7.404 -0.061 RESID 123 (P): C 177.534 177.534 176.063 1.471 RESID 123 (P): CA 63.741 63.741 63.303 0.438 RESID 123 (P): CB 31.775 31.775 32.257 -0.482 RESID 124 (I): N 122.849 122.849 121.962 0.887 RESID 124 (I): C 176.283 176.283 174.817 1.466 RESID 124 (I): CA 58.730 58.730 57.183 1.547 RESID 124 (I): CB 37.233 37.233 37.882 -0.649 RESID 124 (I): H 8.169 8.169 8.633 -0.464 RESID 125 (P): C 176.868 176.868 177.120 -0.252 RESID 125 (P): CA 62.385 62.385 62.092 0.293 RESID 125 (P): CB 27.782 27.782 29.955 -2.173 RESID 126 (V): N 116.294 116.294 118.566 -2.272 RESID 126 (V): C 176.590 176.590 177.188 -0.598 RESID 126 (V): CA 65.363 65.363 65.740 -0.377 RESID 126 (V): CB 29.835 29.835 30.449 -0.614 RESID 126 (V): H 8.970 8.970 8.109 0.861 RESID 127 (G): N 106.447 106.447 108.825 -2.378 RESID 127 (G): C 174.703 174.703 175.754 -1.051 RESID 127 (G): CA 46.749 46.749 47.248 -0.499 RESID 127 (G): H 7.652 7.652 8.608 -0.956 RESID 128 (E): N 121.623 121.623 122.122 -0.499 RESID 128 (E): C 179.564 179.564 178.952 0.612 RESID 128 (E): CA 57.803 57.803 59.093 -1.290 RESID 128 (E): CB 28.431 28.431 29.440 -1.009 RESID 128 (E): H 7.487 7.487 7.513 -0.026 RESID 129 (I): N 121.512 121.512 120.329 1.183 RESID 129 (I): C 176.160 176.160 177.290 -1.130 RESID 129 (I): CA 64.812 64.812 64.998 -0.186 RESID 129 (I): CB 37.048 37.048 37.561 -0.513 RESID 129 (I): H 7.989 7.989 8.009 -0.020 RESID 130 (Y): N 117.173 117.173 119.430 -2.257 RESID 130 (Y): C 178.253 178.253 177.102 1.151 RESID 130 (Y): CA 55.781 55.781 59.810 -4.029 RESID 130 (Y): CB 35.821 35.821 37.793 -1.972 RESID 130 (Y): H 7.165 7.165 7.632 -0.467 RESID 131 (K): N 116.783 116.783 119.427 -2.644 RESID 131 (K): C 177.704 177.704 178.663 -0.959 RESID 131 (K): CA 59.987 59.987 59.814 0.173 RESID 131 (K): CB 31.065 31.065 32.253 -1.188 RESID 131 (K): H 7.893 7.893 7.793 0.100 RESID 132 (R): N 118.109 118.109 119.904 -1.795 RESID 132 (R): C 179.163 179.163 178.802 0.361 RESID 132 (R): CA 59.443 59.443 59.266 0.178 RESID 132 (R): CB 28.311 28.311 29.644 -1.333 RESID 132 (R): H 7.444 7.444 7.807 -0.363 RESID 133 (W): N 122.208 122.208 118.605 3.603 RESID 133 (W): C 178.412 178.412 178.882 -0.470 RESID 133 (W): CA 57.982 57.982 58.929 -0.947 RESID 133 (W): CB 28.473 28.473 28.498 -0.025 RESID 133 (W): H 7.848 7.848 7.521 0.327 RESID 134 (I): N 119.377 119.377 120.020 -0.643 RESID 134 (I): C 178.229 178.229 178.284 -0.055 RESID 134 (I): CA 64.967 64.967 65.805 -0.838 RESID 134 (I): CB 36.899 36.899 37.483 -0.584 RESID 134 (I): H 8.366 8.366 7.923 0.443 RESID 135 (I): N 121.583 121.583 120.049 1.534 RESID 135 (I): C 178.458 178.458 177.984 0.474 RESID 135 (I): CA 65.759 65.759 65.658 0.101 RESID 135 (I): CB 36.560 36.560 37.650 -1.089 RESID 135 (I): H 8.721 8.721 8.098 0.623 RESID 136 (L): N 122.910 122.910 119.826 3.084 RESID 136 (L): C 180.667 180.667 179.315 1.352 RESID 136 (L): CA 58.390 58.390 58.033 0.357 RESID 136 (L): CB 40.278 40.278 41.229 -0.951 RESID 136 (L): H 8.195 8.195 8.270 -0.075 RESID 137 (G): N 108.295 108.295 107.391 0.904 RESID 137 (G): C 175.559 175.559 176.170 -0.611 RESID 137 (G): CA 47.061 47.061 47.148 -0.087 RESID 137 (G): H 8.105 8.105 8.031 0.074 RESID 138 (L): N 123.082 123.082 122.814 0.268 RESID 138 (L): C 178.850 178.850 178.805 0.045 RESID 138 (L): CA 57.568 57.568 57.751 -0.183 RESID 138 (L): CB 40.986 40.986 41.334 -0.348 RESID 138 (L): H 9.333 9.333 8.263 1.070 RESID 139 (N): N 117.938 117.938 117.602 0.336 RESID 139 (N): C 177.742 177.742 177.528 0.214 RESID 139 (N): CA 56.583 56.583 56.348 0.235 RESID 139 (N): CB 38.574 38.574 38.280 0.294 RESID 139 (N): H 8.607 8.607 8.350 0.257 RESID 140 (K): N 119.634 119.634 120.505 -0.871 RESID 140 (K): C 178.941 178.941 179.100 -0.159 RESID 140 (K): CA 59.532 59.532 59.408 0.124 RESID 140 (K): CB 31.590 31.590 32.371 -0.781 RESID 140 (K): H 7.489 7.489 7.546 -0.057 RESID 141 (I): N 120.495 120.495 119.546 0.949 RESID 141 (I): C 178.242 178.242 177.642 0.600 RESID 141 (I): CA 64.715 64.715 65.569 -0.854 RESID 141 (I): CB 37.361 37.361 38.074 -0.713 RESID 141 (I): H 7.820 7.820 7.934 -0.114 RESID 142 (V): N 118.963 118.963 118.612 0.351 RESID 142 (V): C 178.837 178.837 177.541 1.296 RESID 142 (V): CA 65.102 65.102 65.877 -0.775 RESID 142 (V): CB 30.802 30.802 31.296 -0.494 RESID 142 (V): H 8.420 8.420 8.239 0.181 RESID 143 (R): N 118.110 118.110 119.354 -1.244 RESID 143 (R): C 177.905 177.905 178.394 -0.489 RESID 143 (R): CA 58.020 58.020 58.686 -0.666 RESID 143 (R): CB 29.103 29.103 30.530 -1.427 RESID 143 (R): H 7.513 7.513 7.935 -0.422 RESID 144 (M): N 118.063 118.063 116.221 1.842 RESID 144 (M): CA 57.002 57.002 55.946 1.056 RESID 144 (M): CB 31.937 31.937 33.041 -1.104 RESID 144 (M): H 7.708 7.708 7.648 0.060 RESID 150 (I): C 175.950 175.950 177.219 -1.269 RESID 150 (I): CA 54.937 54.937 61.171 -6.234 RESID 151 (L): N 121.739 121.739 122.743 -1.004 RESID 151 (L): C 179.081 179.081 177.523 1.558 RESID 151 (L): CA 57.887 57.887 57.588 0.299 RESID 151 (L): CB 40.276 40.276 42.377 -2.101 RESID 151 (L): H 8.088 8.088 8.480 -0.392 RESID 152 (D): N 116.919 116.919 117.515 -0.596 RESID 152 (D): CA 54.733 54.733 53.730 1.003 RESID 152 (D): CB 37.577 37.577 41.622 -4.045 RESID 152 (D): H 8.280 8.280 7.792 0.488 RESID 154 (R): C 175.767 175.767 175.136 0.631 RESID 154 (R): CA 53.765 53.765 54.147 -0.382 RESID 154 (R): CB 31.828 31.828 33.104 -1.276 RESID 155 (Q): N 127.597 127.597 126.193 1.404 RESID 155 (Q): C 177.138 177.138 175.149 1.989 RESID 155 (Q): CA 55.402 55.402 55.914 -0.512 RESID 155 (Q): CB 26.369 26.369 29.392 -3.022 RESID 155 (Q): H 7.702 7.702 7.739 -0.037 RESID 156 (G): N 116.971 116.971 112.623 4.348 RESID 156 (G): C 173.487 173.487 174.990 -1.503 RESID 156 (G): CA 44.620 44.620 43.056 1.564 RESID 156 (G): H 9.766 9.766 8.480 1.286 RESID 157 (P): C 177.024 177.024 177.031 -0.007 RESID 157 (P): CA 65.236 65.236 64.706 0.530 RESID 158 (K): N 115.398 115.398 114.608 0.790 RESID 158 (K): C 175.647 175.647 175.609 0.038 RESID 158 (K): CA 53.552 53.552 55.181 -1.629 RESID 158 (K): CB 31.288 31.288 33.049 -1.761 RESID 158 (K): H 8.449 8.449 8.001 0.448 RESID 159 (E): N 126.015 126.015 121.623 4.392 RESID 159 (E): C 174.613 174.613 174.822 -0.209 RESID 159 (E): CA 53.094 53.094 53.550 -0.456 RESID 159 (E): CB 30.960 30.960 29.259 1.702 RESID 159 (E): H 6.965 6.965 7.549 -0.584 RESID 160 (P): C 177.549 177.549 177.281 0.268 RESID 160 (P): CA 62.981 62.981 63.192 -0.211 RESID 160 (P): CB 31.569 31.569 32.197 -0.628 RESID 161 (F): N 128.330 128.330 124.958 3.372 RESID 161 (F): C 176.802 176.802 176.917 -0.115 RESID 161 (F): CA 62.509 62.509 62.282 0.227 RESID 161 (F): CB 38.425 38.425 39.759 -1.334 RESID 161 (F): H 9.365 9.365 9.167 0.198 RESID 162 (R): N 115.935 115.935 117.694 -1.759 RESID 162 (R): C 177.306 177.306 177.754 -0.448 RESID 162 (R): CA 59.309 59.309 59.178 0.131 RESID 162 (R): CB 28.973 28.973 29.030 -0.057 RESID 162 (R): H 8.955 8.955 8.500 0.455 RESID 163 (D): N 119.341 119.341 120.886 -1.545 RESID 163 (D): C 178.200 178.200 178.055 0.145 RESID 163 (D): CA 56.673 56.673 56.876 -0.202 RESID 163 (D): CB 39.404 39.404 40.464 -1.060 RESID 163 (D): H 6.915 6.915 7.781 -0.866 RESID 164 (Y): N 124.517 124.517 122.105 2.412 RESID 164 (Y): C 176.010 176.010 176.885 -0.875 RESID 164 (Y): CA 59.022 59.022 61.222 -2.200 RESID 164 (Y): CB 37.334 37.334 38.036 -0.702 RESID 164 (Y): H 7.449 7.449 7.611 -0.162 RESID 165 (V): N 120.308 120.308 118.794 1.514 RESID 165 (V): C 177.809 177.809 177.579 0.230 RESID 165 (V): CA 66.119 66.119 66.754 -0.635 RESID 165 (V): CB 30.516 30.516 31.110 -0.594 RESID 165 (V): H 8.233 8.233 7.910 0.323 RESID 166 (D): N 118.556 118.556 119.061 -0.505 RESID 166 (D): C 178.967 178.967 178.287 0.680 RESID 166 (D): CA 57.397 57.397 57.521 -0.124 RESID 166 (D): CB 40.402 40.402 40.832 -0.430 RESID 166 (D): H 7.477 7.477 7.774 -0.297 RESID 167 (R): N 119.305 119.305 119.645 -0.340 RESID 167 (R): C 179.130 179.130 178.454 0.676 RESID 167 (R): CA 59.632 59.632 58.550 1.082 RESID 167 (R): CB 29.301 29.301 29.704 -0.403 RESID 167 (R): H 7.763 7.763 7.842 -0.079 RESID 168 (F): N 124.615 124.615 121.479 3.136 RESID 168 (F): CA 61.879 61.879 61.582 0.297 RESID 168 (F): H 8.964 8.964 8.576 0.388 RESID 193 (N): C 175.073 175.073 173.951 1.122 RESID 193 (N): CA 52.412 52.412 52.270 0.142 RESID 193 (N): CB 37.527 37.527 39.527 -2.000 RESID 194 (A): N 124.930 124.930 122.879 2.051 RESID 194 (A): C 175.707 175.707 175.845 -0.138 RESID 194 (A): CA 51.299 51.299 52.189 -0.890 RESID 194 (A): CB 17.885 17.885 19.643 -1.758 RESID 194 (A): H 7.170 7.170 7.481 -0.311 RESID 195 (N): N 119.594 119.594 117.433 2.161 RESID 195 (N): C 172.979 172.979 175.266 -2.287 RESID 195 (N): CA 50.967 50.967 51.548 -0.581 RESID 195 (N): CB 34.808 34.808 37.392 -2.584 RESID 195 (N): H 8.983 8.983 8.283 0.700 RESID 196 (P): C 178.957 178.957 177.765 1.192 RESID 196 (P): CA 66.313 66.313 66.113 0.200 RESID 196 (P): CB 31.188 31.188 31.775 -0.587 RESID 197 (D): N 115.874 115.874 116.097 -0.223 RESID 197 (D): C 179.114 179.114 178.201 0.913 RESID 197 (D): CA 56.882 56.882 56.715 0.167 RESID 197 (D): CB 40.320 40.320 40.179 0.140 RESID 197 (D): H 7.625 7.625 8.218 -0.593 RESID 198 (C): N 116.924 116.924 119.798 -2.874 RESID 198 (C): C 176.465 176.465 176.051 0.414 RESID 198 (C): CA 63.169 63.169 61.500 1.669 RESID 198 (C): CB 27.167 27.167 27.979 -0.812 RESID 198 (C): H 8.464 8.464 9.178 -0.714 RESID 199 (K): N 122.133 122.133 121.589 0.544 RESID 199 (K): C 178.115 178.115 178.368 -0.253 RESID 199 (K): CA 60.964 60.964 60.217 0.747 RESID 199 (K): CB 31.361 31.361 32.445 -1.084 RESID 199 (K): H 9.412 9.412 8.559 0.853 RESID 200 (T): N 113.262 113.262 112.099 1.163 RESID 200 (T): C 176.415 176.415 176.653 -0.238 RESID 200 (T): CA 66.219 66.219 65.588 0.631 RESID 200 (T): CB 68.297 68.297 68.600 -0.303 RESID 200 (T): H 7.494 7.494 7.646 -0.152 RESID 201 (I): N 122.732 122.732 121.272 1.460 RESID 201 (I): C 178.415 178.415 177.961 0.454 RESID 201 (I): CA 63.967 63.967 64.047 -0.080 RESID 201 (I): CB 37.242 37.242 37.808 -0.566 RESID 201 (I): H 6.728 6.728 7.084 -0.356 RESID 202 (L): N 119.251 119.251 120.348 -1.097 RESID 202 (L): C 180.658 180.658 178.928 1.730 RESID 202 (L): CA 57.064 57.064 57.705 -0.641 RESID 202 (L): CB 40.987 40.987 41.415 -0.428 RESID 202 (L): H 8.385 8.385 8.468 -0.083 RESID 203 (K): N 119.240 119.240 118.590 0.650 RESID 203 (K): C 178.347 178.347 177.096 1.251 RESID 203 (K): CA 58.297 58.297 57.956 0.341 RESID 203 (K): CB 30.704 30.704 32.537 -1.833 RESID 203 (K): H 8.395 8.395 8.466 -0.071 RESID 204 (A): N 120.584 120.584 121.091 -0.507 RESID 204 (A): C 178.811 178.811 177.588 1.223 RESID 204 (A): CA 52.939 52.939 51.774 1.165 RESID 204 (A): CB 17.462 17.462 19.314 -1.852 RESID 204 (A): H 7.115 7.115 7.423 -0.308 RESID 205 (L): N 118.684 118.684 120.437 -1.753 RESID 205 (L): C 178.468 178.468 177.434 1.034 RESID 205 (L): CA 55.890 55.890 54.343 1.547 RESID 205 (L): CB 41.404 41.404 42.405 -1.001 RESID 205 (L): H 7.352 7.352 7.240 0.112 RESID 206 (G): N 104.984 104.984 107.456 -2.472 RESID 206 (G): C 171.732 171.732 174.929 -3.197 RESID 206 (G): CA 43.912 43.912 44.329 -0.417 RESID 206 (G): H 7.381 7.381 8.432 -1.051 RESID 207 (P): C 178.227 178.227 177.602 0.625 RESID 207 (P): CA 63.017 63.017 63.916 -0.899 RESID 207 (P): CB 30.945 30.945 32.106 -1.161 RESID 208 (G): N 110.320 110.320 107.049 3.271 RESID 208 (G): C 174.622 174.622 173.611 1.011 RESID 208 (G): CA 44.911 44.911 44.477 0.434 RESID 208 (G): H 8.686 8.686 8.294 0.392 RESID 209 (A): N 123.707 123.707 124.492 -0.785 RESID 209 (A): C 177.737 177.737 177.211 0.526 RESID 209 (A): CA 52.003 52.003 52.433 -0.430 RESID 209 (A): CB 18.744 18.744 19.278 -0.534 RESID 209 (A): H 7.150 7.150 7.808 -0.658 RESID 210 (T): N 113.619 113.619 114.589 -0.970 RESID 210 (T): C 175.876 175.876 175.926 -0.050 RESID 210 (T): CA 60.024 60.024 61.331 -1.307 RESID 210 (T): CB 70.901 70.901 70.088 0.813 RESID 210 (T): H 8.527 8.527 7.863 0.664 RESID 211 (L): N 122.955 122.955 123.808 -0.853 RESID 211 (L): C 179.156 179.156 179.070 0.086 RESID 211 (L): CA 57.708 57.708 59.025 -1.317 RESID 211 (L): CB 40.105 40.105 41.552 -1.447 RESID 211 (L): H 8.744 8.744 8.663 0.081 RESID 212 (E): N 117.895 117.895 118.960 -1.065 RESID 212 (E): C 179.562 179.562 178.978 0.584 RESID 212 (E): CA 59.890 59.890 59.873 0.017 RESID 212 (E): CB 28.175 28.175 29.205 -1.030 RESID 212 (E): H 8.475 8.475 8.768 -0.293 RESID 213 (E): N 120.952 120.952 119.401 1.551 RESID 213 (E): C 180.145 180.145 179.107 1.038 RESID 213 (E): CA 58.972 58.972 59.125 -0.153 RESID 213 (E): CB 28.702 28.702 29.187 -0.485 RESID 213 (E): H 7.697 7.697 7.597 0.100 RESID 214 (M): N 120.336 120.336 119.632 0.704 RESID 214 (M): C 177.479 177.479 178.378 -0.899 RESID 214 (M): CA 59.799 59.799 59.882 -0.083 RESID 214 (M): CB 32.189 32.189 32.579 -0.390 RESID 214 (M): H 8.425 8.425 8.405 0.020 RESID 215 (M): N 117.288 117.288 119.295 -2.007 RESID 215 (M): C 179.727 179.727 178.159 1.568 RESID 215 (M): CA 58.940 58.940 58.595 0.345 RESID 215 (M): CB 31.779 31.779 32.126 -0.347 RESID 215 (M): H 8.724 8.724 8.400 0.324 RESID 216 (T): N 117.071 117.071 115.309 1.762 RESID 216 (T): C 176.723 176.723 177.225 -0.502 RESID 216 (T): CA 66.075 66.075 66.588 -0.514 RESID 216 (T): CB 68.086 68.086 68.680 -0.594 RESID 216 (T): H 8.249 8.249 7.998 0.251 RESID 217 (A): N 123.326 123.326 124.522 -1.196 RESID 217 (A): C 179.598 179.598 178.607 0.991 RESID 217 (A): CA 54.428 54.428 54.456 -0.028 RESID 217 (A): CB 18.026 18.026 18.502 -0.476 RESID 217 (A): H 7.888 7.888 8.168 -0.280 RESID 218 (C): N 111.345 111.345 116.233 -4.888 RESID 218 (C): C 175.569 175.569 174.102 1.467 RESID 218 (C): CA 59.945 59.945 57.868 2.077 RESID 218 (C): CB 27.627 27.627 28.333 -0.706 RESID 218 (C): H 7.323 7.323 7.637 -0.314 RESID 219 (Q): N 122.489 122.489 121.880 0.609 RESID 219 (Q): C 176.515 176.515 176.326 0.189 RESID 219 (Q): CA 57.867 57.867 57.095 0.772 RESID 219 (Q): CB 27.685 27.685 28.335 -0.650 RESID 219 (Q): H 7.449 7.449 7.399 0.050 RESID 220 (G): N 109.961 109.961 113.720 -3.759 RESID 220 (G): C 174.537 174.537 174.026 0.511 RESID 220 (G): CA 44.908 44.908 45.323 -0.415 RESID 220 (G): H 8.537 8.537 8.724 -0.187 N HA C CA CB H RESID 3 (V): -0.853 ----- -0.324 -1.988 -2.266 0.013 RESID 4 (Q): 0.355 ----- 1.117 0.027 -1.073 -0.274 RESID 5 (N): 1.662 ----- -0.089 -2.706 -0.962 -0.084 RESID 6 (L): -3.660 ----- 0.859 -0.416 -0.766 -0.579 RESID 7 (Q): -0.310 ----- -0.151 0.149 -0.456 -0.395 RESID 8 (G): 1.384 ----- 0.702 -0.036 ----- 0.197 RESID 9 (Q): 2.951 ----- -0.618 -0.974 -0.796 -0.007 RESID 10 (M): -0.730 ----- -0.132 -0.314 -0.438 -0.220 RESID 11 (V): -1.670 ----- 0.570 0.153 -1.798 0.127 RESID 12 (H): -1.424 ----- ----- 0.684 1.180 -0.028 RESID 13 (Q): -0.907 ----- -0.481 -0.623 0.833 -0.243 RESID 14 (A): -2.504 ----- 0.095 -0.608 -1.552 -0.171 RESID 15 (I): -0.942 ----- -1.879 -0.445 -0.629 -0.192 RESID 16 (S): 0.175 ----- -0.060 -1.591 -0.504 -0.084 RESID 17 (P): ----- ----- 0.883 -0.475 -0.682 ----- RESID 18 (R): -0.633 ----- 0.697 -0.818 -0.490 -0.668 RESID 19 (T): 1.328 ----- -0.591 -1.203 -0.658 0.260 RESID 20 (L): -1.630 ----- 0.135 -0.807 -1.539 -0.553 RESID 21 (N): -1.186 ----- -0.319 -0.291 -0.197 0.141 RESID 22 (A): -1.206 ----- ----- -0.694 -0.774 -0.333 RESID 23 (W): ----- ----- -2.291 -2.194 ----- ----- RESID 24 (V): 0.098 ----- 0.168 -0.017 -0.814 0.028 RESID 25 (K): -2.664 ----- -0.197 -0.578 -1.125 0.163 RESID 26 (V): ----- ----- -0.684 -1.209 ----- ----- RESID 27 (V): 1.211 ----- 1.281 -0.728 ----- -0.087 RESID 28 (E): 2.180 ----- -0.795 -0.333 -0.330 0.599 RESID 29 (E): -2.431 ----- -0.286 -0.148 -0.348 -0.046 RESID 30 (K): -4.101 ----- 0.975 0.943 1.554 0.013 RESID 31 (A): 0.165 ----- -2.748 -1.846 -2.006 0.466 RESID 32 (F): -4.139 ----- 0.033 1.640 -1.369 -1.059 RESID 33 (S): -4.291 ----- -0.910 -0.745 -0.665 -0.472 RESID 34 (P): ----- ----- 0.155 0.294 -1.040 ----- RESID 35 (E): -1.598 ----- -1.151 -0.642 -0.341 -0.286 RESID 36 (V): -1.488 ----- -1.013 -1.448 -1.064 0.334 RESID 37 (I): -0.865 ----- 0.412 0.177 -1.475 -0.090 RESID 38 (P): ----- ----- 1.132 -1.238 -1.996 ----- RESID 39 (M): -0.513 ----- -1.005 -2.034 -1.581 -0.466 RESID 40 (F): 0.121 ----- 1.961 0.023 -1.335 -0.121 RESID 41 (S): -1.604 ----- -0.768 0.902 ----- 0.222 RESID 42 (A): -2.814 ----- 0.248 -0.453 -1.142 0.125 RESID 43 (L): ----- ----- -1.425 -1.216 ----- ----- RESID 44 (S): -2.325 ----- 0.355 0.011 0.217 -0.436 RESID 45 (E): 1.677 ----- 0.507 0.086 -0.946 -0.163 RESID 46 (G): 3.503 ----- 0.523 0.120 ----- 0.735 RESID 47 (A): -4.493 ----- 1.170 0.669 -0.103 -0.057 RESID 48 (T): -6.451 ----- -0.065 -0.801 0.270 0.714 RESID 49 (P): ----- ----- -1.639 0.445 -1.948 ----- RESID 50 (Q): -0.839 ----- 1.035 0.575 -0.046 -0.140 RESID 51 (D): 0.219 ----- -0.860 -0.099 0.123 0.185 RESID 52 (L): 0.159 ----- -0.160 -0.384 -2.418 -0.339 RESID 53 (N): 0.955 ----- 0.249 -0.068 -1.357 0.219 RESID 54 (T): 1.710 ----- 0.419 0.043 -1.055 0.310 RESID 55 (M): 0.262 ----- 0.109 1.911 0.164 -0.092 RESID 56 (L): 1.452 ----- -0.556 0.247 -1.185 0.526 RESID 57 (N): -1.811 ----- -0.910 -1.679 -1.168 -0.236 RESID 58 (T): -3.112 ----- -0.775 -1.328 -0.247 -0.314 RESID 59 (V): 4.539 ----- -0.176 2.980 -0.477 -0.251 RESID 60 (G): 2.213 ----- -0.745 -2.293 ----- 0.717 RESID 61 (G): 0.601 ----- -1.440 -1.151 ----- -0.148 RESID 62 (H): -2.978 ----- ----- -0.507 0.291 0.507 RESID 63 (Q): -4.364 ----- 0.921 1.134 -0.991 0.407 RESID 64 (A): 0.344 ----- 1.550 -0.099 -0.933 0.080 RESID 65 (A): 0.364 ----- -0.053 -0.719 -1.160 -0.317 RESID 66 (M): -2.895 ----- 1.245 -1.823 -2.462 -0.209 RESID 67 (Q): 0.621 ----- 0.193 -0.076 -0.934 -0.086 RESID 68 (M): 0.599 ----- 0.710 1.157 -0.124 -0.112 RESID 69 (L): 3.061 ----- -0.469 0.442 -0.519 -0.197 RESID 70 (K): -0.733 ----- 0.280 -0.738 -1.509 -0.041 RESID 71 (E): 1.048 ----- 0.096 -0.380 -1.143 0.194 RESID 72 (T): 0.833 ----- -0.713 0.011 -0.457 0.079 RESID 73 (I): -0.027 ----- -0.915 -0.227 -0.804 -0.444 RESID 74 (N): -1.110 ----- 0.757 -0.477 -0.811 -0.450 RESID 75 (E): 1.391 ----- 0.652 -0.635 -1.280 -0.015 RESID 76 (E): 1.495 ----- 0.915 -0.412 -2.031 -0.036 RESID 77 (A): 2.852 ----- -0.206 -0.581 -1.421 0.353 RESID 78 (A): -1.036 ----- 1.571 -0.504 -1.607 -0.251 RESID 79 (E): 2.336 ----- 0.135 -1.612 -1.379 0.033 RESID 80 (W): -0.448 ----- 1.863 0.882 -0.905 -0.305 RESID 81 (D): 1.756 ----- -0.090 -0.105 -0.847 -0.015 RESID 82 (R): 1.765 ----- -0.151 0.656 -0.488 0.395 RESID 83 (L): -0.276 ----- -0.859 -1.536 -1.021 -0.341 RESID 84 (H): 2.430 ----- ----- -0.195 -2.346 -0.279 RESID 85 (P): ----- ----- 0.244 0.310 -1.337 ----- RESID 86 (V): -0.080 ----- 1.072 -1.456 -0.199 -0.226 RESID 87 (H): 2.922 ----- ----- 0.580 -0.754 0.826 RESID 88 (A): -1.026 ----- -0.387 -0.748 -0.967 0.047 RESID 89 (G): 0.039 ----- -2.021 0.023 ----- -0.311 RESID 90 (P): ----- ----- 0.557 0.074 -1.155 ----- RESID 91 (I): 0.601 ----- -0.465 0.178 0.413 0.053 RESID 92 (A): 0.247 ----- -1.878 -0.854 -1.499 -0.115 RESID 93 (P): ----- ----- 1.090 -1.006 -1.258 ----- RESID 94 (G): 8.400 ----- 0.465 0.064 ----- 0.505 RESID 95 (Q): 1.264 ----- 0.137 -0.604 -2.070 -0.038 RESID 96 (M): 0.974 ----- 0.591 0.649 -1.535 0.028 RESID 97 (R): -1.481 ----- -1.022 -1.341 -1.300 0.205 RESID 98 (E): -1.049 ----- -0.598 -1.541 -1.047 -0.253 RESID 99 (P): ----- ----- 0.787 0.076 ----- ----- RESID 100 (R): 1.402 ----- 0.058 -2.806 -2.510 1.108 RESID 101 (G): 8.283 ----- 0.006 0.634 ----- 2.352 RESID 102 (S): -0.976 ----- 0.849 -1.337 -1.439 0.617 RESID 103 (D): 0.360 ----- 1.811 -0.674 0.299 -0.070 RESID 104 (I): 7.067 ----- -3.808 1.265 -1.690 -0.060 RESID 105 (A): -5.641 ----- -0.043 -1.595 -1.686 -0.651 RESID 106 (G): -3.703 ----- -1.701 -1.208 ----- -0.470 RESID 107 (T): -2.728 ----- 1.301 -1.558 -0.829 0.244 RESID 108 (T): -9.137 ----- 0.016 -1.482 -0.670 -0.529 RESID 109 (S): -3.598 ----- 0.578 -2.542 0.462 -0.716 RESID 110 (T): -1.294 ----- -0.577 -1.129 0.133 0.320 RESID 111 (L): 3.457 ----- -0.111 -0.550 -0.877 0.057 RESID 112 (Q): -2.431 ----- 0.920 0.061 -1.056 -0.662 RESID 113 (E): 1.399 ----- -1.313 -0.950 -0.796 -0.075 RESID 114 (Q): -1.226 ----- -0.420 0.100 -2.049 -0.262 RESID 115 (I): -1.597 ----- 1.404 0.164 -0.341 -0.103 RESID 116 (G): 3.104 ----- 0.484 -0.067 ----- -0.026 RESID 117 (W): 0.372 ----- 0.682 2.563 -2.816 0.446 RESID 118 (M): -1.137 ----- 0.196 0.460 0.982 0.131 RESID 119 (T): -3.000 ----- -0.775 -0.863 0.388 0.044 RESID 120 (H): 0.868 ----- ----- 0.214 -3.122 -0.614 RESID 121 (N): 0.178 ----- -0.817 -1.268 0.875 -0.061 RESID 123 (P): ----- ----- 1.471 0.438 -0.482 ----- RESID 124 (I): 0.887 ----- 1.466 1.547 -0.649 -0.464 RESID 125 (P): ----- ----- -0.252 0.293 -2.173 ----- RESID 126 (V): -2.272 ----- -0.598 -0.377 -0.614 0.861 RESID 127 (G): -2.378 ----- -1.051 -0.499 ----- -0.956 RESID 128 (E): -0.499 ----- 0.612 -1.290 -1.009 -0.026 RESID 129 (I): 1.183 ----- -1.130 -0.186 -0.513 -0.020 RESID 130 (Y): -2.257 ----- 1.151 -4.029 -1.972 -0.467 RESID 131 (K): -2.644 ----- -0.959 0.173 -1.188 0.100 RESID 132 (R): -1.795 ----- 0.361 0.178 -1.333 -0.363 RESID 133 (W): 3.603 ----- -0.470 -0.947 -0.025 0.327 RESID 134 (I): -0.643 ----- -0.055 -0.838 -0.584 0.443 RESID 135 (I): 1.534 ----- 0.474 0.101 -1.089 0.623 RESID 136 (L): 3.084 ----- 1.352 0.357 -0.951 -0.075 RESID 137 (G): 0.904 ----- -0.611 -0.087 ----- 0.074 RESID 138 (L): 0.268 ----- 0.045 -0.183 -0.348 1.070 RESID 139 (N): 0.336 ----- 0.214 0.235 0.294 0.257 RESID 140 (K): -0.871 ----- -0.159 0.124 -0.781 -0.057 RESID 141 (I): 0.949 ----- 0.600 -0.854 -0.713 -0.114 RESID 142 (V): 0.351 ----- 1.296 -0.775 -0.494 0.181 RESID 143 (R): -1.244 ----- -0.489 -0.666 -1.427 -0.422 RESID 144 (M): 1.842 ----- ----- 1.056 -1.104 0.060 RESID 150 (I): ----- ----- -1.269 -6.234 ----- ----- RESID 151 (L): -1.004 ----- 1.558 0.299 -2.101 -0.392 RESID 152 (D): -0.596 ----- ----- 1.003 -4.045 0.488 RESID 154 (R): ----- ----- 0.631 -0.382 -1.276 ----- RESID 155 (Q): 1.404 ----- 1.989 -0.512 -3.022 -0.037 RESID 156 (G): 4.348 ----- -1.503 1.564 ----- 1.286 RESID 157 (P): ----- ----- -0.007 0.530 ----- ----- RESID 158 (K): 0.790 ----- 0.038 -1.629 -1.761 0.448 RESID 159 (E): 4.392 ----- -0.209 -0.456 1.702 -0.584 RESID 160 (P): ----- ----- 0.268 -0.211 -0.628 ----- RESID 161 (F): 3.372 ----- -0.115 0.227 -1.334 0.198 RESID 162 (R): -1.759 ----- -0.448 0.131 -0.057 0.455 RESID 163 (D): -1.545 ----- 0.145 -0.202 -1.060 -0.866 RESID 164 (Y): 2.412 ----- -0.875 -2.200 -0.702 -0.162 RESID 165 (V): 1.514 ----- 0.230 -0.635 -0.594 0.323 RESID 166 (D): -0.505 ----- 0.680 -0.124 -0.430 -0.297 RESID 167 (R): -0.340 ----- 0.676 1.082 -0.403 -0.079 RESID 168 (F): 3.136 ----- ----- 0.297 ----- 0.388 RESID 193 (N): ----- ----- 1.122 0.142 -2.000 ----- RESID 194 (A): 2.051 ----- -0.138 -0.890 -1.758 -0.311 RESID 195 (N): 2.161 ----- -2.287 -0.581 -2.584 0.700 RESID 196 (P): ----- ----- 1.192 0.200 -0.587 ----- RESID 197 (D): -0.223 ----- 0.913 0.167 0.140 -0.593 RESID 198 (C): -2.874 ----- 0.414 1.669 -0.812 -0.714 RESID 199 (K): 0.544 ----- -0.253 0.747 -1.084 0.853 RESID 200 (T): 1.163 ----- -0.238 0.631 -0.303 -0.152 RESID 201 (I): 1.460 ----- 0.454 -0.080 -0.566 -0.356 RESID 202 (L): -1.097 ----- 1.730 -0.641 -0.428 -0.083 RESID 203 (K): 0.650 ----- 1.251 0.341 -1.833 -0.071 RESID 204 (A): -0.507 ----- 1.223 1.165 -1.852 -0.308 RESID 205 (L): -1.753 ----- 1.034 1.547 -1.001 0.112 RESID 206 (G): -2.472 ----- -3.197 -0.417 ----- -1.051 RESID 207 (P): ----- ----- 0.625 -0.899 -1.161 ----- RESID 208 (G): 3.271 ----- 1.011 0.434 ----- 0.392 RESID 209 (A): -0.785 ----- 0.526 -0.430 -0.534 -0.658 RESID 210 (T): -0.970 ----- -0.050 -1.307 0.813 0.664 RESID 211 (L): -0.853 ----- 0.086 -1.317 -1.447 0.081 RESID 212 (E): -1.065 ----- 0.584 0.017 -1.030 -0.293 RESID 213 (E): 1.551 ----- 1.038 -0.153 -0.485 0.100 RESID 214 (M): 0.704 ----- -0.899 -0.083 -0.390 0.020 RESID 215 (M): -2.007 ----- 1.568 0.345 -0.347 0.324 RESID 216 (T): 1.762 ----- -0.502 -0.514 -0.594 0.251 RESID 217 (A): -1.196 ----- 0.991 -0.028 -0.476 -0.280 RESID 218 (C): -4.888 ----- 1.467 2.077 -0.706 -0.314 RESID 219 (Q): 0.609 ----- 0.189 0.772 -0.650 0.050 RESID 220 (G): -3.759 ----- 0.511 -0.415 ----- -0.187 DATA CS_STAT_INFO N RMS: 2.450 ppm Count: 168 Average Difference: 0.084 +/- 2.455 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.982 ppm Count: 179 Average Difference: -0.062 +/- 0.983 ppm DATA CS_STAT_INFO CA RMS: 1.114 ppm Count: 188 Average Difference: 0.319 +/- 1.070 ppm DATA CS_STAT_INFO CB RMS: 1.286 ppm Count: 164 Average Difference: 0.925 +/- 0.896 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 168 Average Difference: 0.003 +/- 0.450 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 118.266 3.531 RESID 2 (I): C 175.076 175.076 174.373 0.703 RESID 2 (I): CA 60.065 60.065 58.585 1.480 RESID 2 (I): CB 36.922 36.922 39.870 -2.948 RESID 2 (I): H 8.833 8.833 8.091 0.742 RESID 3 (V): N 123.386 123.386 124.090 -0.704 RESID 3 (V): C 173.600 173.600 173.991 -0.391 RESID 3 (V): CA 58.889 58.889 60.279 -1.390 RESID 3 (V): CB 34.329 34.329 36.346 -2.017 RESID 3 (V): H 8.866 8.866 8.972 -0.106 RESID 4 (Q): N 122.509 122.509 122.075 0.434 RESID 4 (Q): C 176.878 176.878 176.142 0.736 RESID 4 (Q): CA 54.598 54.598 54.493 0.105 RESID 4 (Q): CB 29.830 29.830 30.512 -0.682 RESID 4 (Q): H 8.295 8.295 8.491 -0.196 RESID 5 (N): N 124.919 124.919 123.122 1.797 RESID 5 (N): C 177.265 177.265 177.302 -0.037 RESID 5 (N): CA 50.735 50.735 53.456 -2.720 RESID 5 (N): CB 38.044 38.044 38.943 -0.899 RESID 5 (N): H 8.826 8.826 8.921 -0.095 RESID 6 (L): N 119.054 119.054 123.003 -3.949 RESID 6 (L): C 178.117 178.117 177.080 1.037 RESID 6 (L): CA 57.091 57.091 57.450 -0.359 RESID 6 (L): CB 40.486 40.486 41.514 -1.028 RESID 6 (L): H 8.122 8.122 8.661 -0.539 RESID 7 (Q): N 116.418 116.418 117.052 -0.634 RESID 7 (Q): C 176.219 176.219 176.193 0.026 RESID 7 (Q): CA 55.744 55.744 55.626 0.118 RESID 7 (Q): CB 27.704 27.704 28.334 -0.630 RESID 7 (Q): H 7.508 7.508 7.921 -0.413 RESID 8 (G): N 108.195 108.195 106.353 1.842 RESID 8 (G): C 174.173 174.173 173.814 0.359 RESID 8 (G): CA 44.989 44.989 44.968 0.021 RESID 8 (G): H 8.030 8.030 7.543 0.487 RESID 9 (Q): N 120.479 120.479 119.893 0.586 RESID 9 (Q): C 175.131 175.131 175.018 0.113 RESID 9 (Q): CA 53.889 53.889 55.263 -1.374 RESID 9 (Q): CB 28.735 28.735 29.433 -0.698 RESID 9 (Q): H 7.856 7.856 7.979 -0.123 RESID 10 (M): N 121.290 121.290 124.376 -3.086 RESID 10 (M): C 175.928 175.928 175.680 0.248 RESID 10 (M): CA 53.759 53.759 55.401 -1.642 RESID 10 (M): CB 30.347 30.347 31.676 -1.329 RESID 10 (M): H 8.403 8.403 8.536 -0.133 RESID 11 (V): N 120.364 120.364 121.435 -1.071 RESID 11 (V): C 174.208 174.208 173.737 0.471 RESID 11 (V): CA 59.235 59.235 58.551 0.684 RESID 11 (V): CB 34.606 34.606 36.644 -2.038 RESID 11 (V): H 9.036 9.036 8.759 0.277 RESID 12 (H): N 121.877 121.877 123.524 -1.647 RESID 12 (H): CA 56.827 56.827 56.439 0.388 RESID 12 (H): CB 31.713 31.713 30.671 1.042 RESID 12 (H): H 8.642 8.642 8.699 -0.057 RESID 13 (Q): N 126.102 126.102 126.751 -0.649 RESID 13 (Q): C 173.703 173.703 174.355 -0.652 RESID 13 (Q): CA 53.626 53.626 54.335 -0.709 RESID 13 (Q): CB 31.524 31.524 30.865 0.659 RESID 13 (Q): H 7.905 7.905 7.953 -0.048 RESID 14 (A): N 125.798 125.798 126.263 -0.465 RESID 14 (A): C 178.115 178.115 177.868 0.247 RESID 14 (A): CA 51.739 51.739 52.270 -0.531 RESID 14 (A): CB 18.009 18.009 19.609 -1.600 RESID 14 (A): H 8.248 8.248 8.405 -0.157 RESID 15 (I): N 121.853 121.853 122.444 -0.591 RESID 15 (I): C 174.670 174.670 176.802 -2.132 RESID 15 (I): CA 61.604 61.604 61.088 0.516 RESID 15 (I): CB 37.613 37.613 37.362 0.251 RESID 15 (I): H 8.207 8.207 8.507 -0.300 RESID 16 (S): N 123.681 123.681 123.457 0.224 RESID 16 (S): C 174.298 174.298 174.192 0.106 RESID 16 (S): CA 55.823 55.823 57.385 -1.562 RESID 16 (S): CB 63.057 63.057 63.660 -0.603 RESID 16 (S): H 8.391 8.391 8.440 -0.049 RESID 17 (P): C 178.827 178.827 178.341 0.486 RESID 17 (P): CA 65.038 65.038 65.461 -0.423 RESID 17 (P): CB 31.142 31.142 31.879 -0.737 RESID 18 (R): N 116.467 116.467 117.322 -0.855 RESID 18 (R): C 179.351 179.351 178.676 0.675 RESID 18 (R): CA 58.853 58.853 59.929 -1.076 RESID 18 (R): CB 28.926 28.926 29.895 -0.969 RESID 18 (R): H 7.914 7.914 8.641 -0.727 RESID 19 (T): N 119.838 119.838 118.577 1.261 RESID 19 (T): C 175.796 175.796 176.447 -0.651 RESID 19 (T): CA 65.919 65.919 66.592 -0.673 RESID 19 (T): CB 67.762 67.762 68.618 -0.856 RESID 19 (T): H 7.620 7.620 7.348 0.272 RESID 20 (L): N 121.383 121.383 122.846 -1.463 RESID 20 (L): C 178.591 178.591 178.411 0.180 RESID 20 (L): CA 57.802 57.802 58.296 -0.494 RESID 20 (L): CB 40.426 40.426 41.879 -1.453 RESID 20 (L): H 7.963 7.963 8.491 -0.528 RESID 21 (N): N 116.284 116.284 117.638 -1.354 RESID 21 (N): C 177.526 177.526 177.648 -0.122 RESID 21 (N): CA 55.679 55.679 55.937 -0.258 RESID 21 (N): CB 37.657 37.657 38.150 -0.493 RESID 21 (N): H 8.518 8.518 8.347 0.171 RESID 22 (A): N 122.464 122.464 123.403 -0.939 RESID 22 (A): CA 54.486 54.486 55.190 -0.704 RESID 22 (A): CB 17.409 17.409 18.142 -0.733 RESID 22 (A): H 7.686 7.686 7.953 -0.267 RESID 23 (W): C 175.906 175.906 178.088 -2.182 RESID 23 (W): CA 58.118 58.118 60.012 -1.894 RESID 24 (V): N 118.364 118.364 119.511 -1.147 RESID 24 (V): C 178.306 178.306 177.469 0.837 RESID 24 (V): CA 66.121 66.121 65.789 0.332 RESID 24 (V): CB 30.675 30.675 31.800 -1.125 RESID 24 (V): H 8.211 8.211 8.201 0.010 RESID 25 (K): N 118.058 118.058 120.506 -2.448 RESID 25 (K): C 178.704 178.704 178.501 0.203 RESID 25 (K): CA 58.386 58.386 58.322 0.064 RESID 25 (K): CB 30.792 30.792 31.764 -0.972 RESID 25 (K): H 7.664 7.664 7.536 0.128 RESID 26 (V): C 177.469 177.469 177.945 -0.476 RESID 26 (V): CA 65.601 65.601 66.845 -1.244 RESID 27 (V): N 120.450 120.450 119.091 1.359 RESID 27 (V): C 179.017 179.017 177.765 1.252 RESID 27 (V): CA 65.332 65.332 66.261 -0.929 RESID 27 (V): H 7.267 7.267 7.356 -0.089 RESID 28 (E): N 120.013 120.013 119.073 0.940 RESID 28 (E): C 178.548 178.548 179.208 -0.660 RESID 28 (E): CA 58.829 58.829 59.271 -0.442 RESID 28 (E): CB 28.996 28.996 29.586 -0.590 RESID 28 (E): H 8.152 8.152 7.553 0.599 RESID 29 (E): N 116.341 116.341 117.748 -1.407 RESID 29 (E): C 178.425 178.425 178.593 -0.168 RESID 29 (E): CA 58.074 58.074 57.753 0.321 RESID 29 (E): CB 29.963 29.963 30.276 -0.313 RESID 29 (E): H 8.016 8.016 8.050 -0.034 RESID 30 (K): N 115.917 115.917 119.729 -3.812 RESID 30 (K): C 176.723 176.723 175.687 1.036 RESID 30 (K): CA 54.979 54.979 53.991 0.988 RESID 30 (K): CB 31.428 31.428 30.125 1.303 RESID 30 (K): H 8.305 8.305 8.282 0.023 RESID 31 (A): N 123.568 123.568 123.695 -0.127 RESID 31 (A): C 174.002 174.002 177.021 -3.019 RESID 31 (A): CA 52.659 52.659 54.464 -1.805 RESID 31 (A): CB 16.561 16.561 18.339 -1.778 RESID 31 (A): H 7.776 7.776 7.404 0.372 RESID 32 (F): N 113.734 113.734 116.789 -3.055 RESID 32 (F): C 174.655 174.655 174.511 0.144 RESID 32 (F): CA 57.609 57.609 56.214 1.395 RESID 32 (F): CB 36.684 36.684 38.433 -1.749 RESID 32 (F): H 7.165 7.165 8.211 -1.046 RESID 33 (S): N 114.771 114.771 117.927 -3.156 RESID 33 (S): C 173.330 173.330 174.611 -1.281 RESID 33 (S): CA 56.575 56.575 55.803 0.771 RESID 33 (S): CB 62.710 62.710 64.022 -1.312 RESID 33 (S): H 7.103 7.103 7.539 -0.436 RESID 34 (P): C 178.587 178.587 178.050 0.537 RESID 34 (P): CA 65.758 65.758 65.197 0.561 RESID 34 (P): CB 30.853 30.853 31.701 -0.848 RESID 35 (E): N 116.146 116.146 117.722 -1.576 RESID 35 (E): C 177.344 177.344 178.675 -1.331 RESID 35 (E): CA 58.325 58.325 58.722 -0.397 RESID 35 (E): CB 28.896 28.896 28.953 -0.057 RESID 35 (E): H 8.524 8.524 7.831 0.693 RESID 36 (V): N 117.234 117.234 119.918 -2.684 RESID 36 (V): C 176.812 176.812 177.743 -0.931 RESID 36 (V): CA 64.662 64.662 66.118 -1.456 RESID 36 (V): CB 30.815 30.815 31.715 -0.900 RESID 36 (V): H 8.182 8.182 7.965 0.217 RESID 37 (I): N 119.576 119.576 120.452 -0.876 RESID 37 (I): C 175.364 175.364 174.969 0.395 RESID 37 (I): CA 67.294 67.294 67.118 0.176 RESID 37 (I): CB 34.073 34.073 35.550 -1.477 RESID 37 (I): H 7.438 7.438 7.533 -0.095 RESID 38 (P): C 180.208 180.208 178.922 1.286 RESID 38 (P): CA 64.949 64.949 66.024 -1.075 RESID 38 (P): CB 29.647 29.647 31.384 -1.738 RESID 39 (M): N 116.366 116.366 116.955 -0.589 RESID 39 (M): C 177.328 177.328 178.526 -1.198 RESID 39 (M): CA 57.774 57.774 57.626 0.148 RESID 39 (M): CB 31.107 31.107 31.803 -0.696 RESID 39 (M): H 7.018 7.018 7.578 -0.560 RESID 40 (F): N 120.980 120.980 121.188 -0.208 RESID 40 (F): C 178.739 178.739 177.613 1.126 RESID 40 (F): CA 61.458 61.458 61.499 -0.041 RESID 40 (F): CB 37.615 37.615 38.806 -1.190 RESID 40 (F): H 8.748 8.748 9.028 -0.280 RESID 41 (S): N 114.837 114.837 114.961 -0.124 RESID 41 (S): C 175.784 175.784 176.354 -0.570 RESID 41 (S): CA 61.979 61.979 61.439 0.540 RESID 41 (S): H 8.327 8.327 8.079 0.248 RESID 42 (A): N 122.409 122.409 123.896 -1.487 RESID 42 (A): C 180.423 180.423 180.317 0.106 RESID 42 (A): CA 54.191 54.191 54.703 -0.511 RESID 42 (A): CB 17.418 17.418 18.714 -1.296 RESID 42 (A): H 7.703 7.703 7.524 0.179 RESID 43 (L): C 176.663 176.663 178.218 -1.555 RESID 43 (L): CA 55.701 55.701 56.861 -1.161 RESID 44 (S): N 109.630 109.630 112.152 -2.522 RESID 44 (S): C 174.789 174.789 173.362 1.427 RESID 44 (S): CA 57.060 57.060 57.276 -0.215 RESID 44 (S): CB 62.801 62.801 62.278 0.523 RESID 44 (S): H 7.083 7.083 7.517 -0.434 RESID 45 (E): N 125.573 125.573 122.642 2.931 RESID 45 (E): C 178.209 178.209 177.777 0.432 RESID 45 (E): CA 57.828 57.828 57.717 0.111 RESID 45 (E): CB 28.286 28.286 29.602 -1.316 RESID 45 (E): H 7.005 7.005 7.158 -0.153 RESID 46 (G): N 115.883 115.883 112.259 3.624 RESID 46 (G): C 174.335 174.335 173.730 0.605 RESID 46 (G): CA 45.438 45.438 45.258 0.180 RESID 46 (G): H 9.218 9.218 8.564 0.654 RESID 47 (A): N 120.289 120.289 124.804 -4.515 RESID 47 (A): C 178.457 178.457 177.209 1.248 RESID 47 (A): CA 52.699 52.699 52.054 0.645 RESID 47 (A): CB 19.300 19.300 19.456 -0.156 RESID 47 (A): H 7.425 7.425 7.487 -0.062 RESID 48 (T): N 109.456 109.456 116.041 -6.585 RESID 48 (T): C 174.625 174.625 174.753 -0.128 RESID 48 (T): CA 59.497 59.497 60.212 -0.716 RESID 48 (T): CB 68.913 68.913 68.489 0.424 RESID 48 (T): H 8.714 8.714 8.049 0.665 RESID 49 (P): C 176.943 176.943 178.493 -1.550 RESID 49 (P): CA 66.751 66.751 66.341 0.410 RESID 49 (P): CB 29.736 29.736 31.680 -1.944 RESID 50 (Q): N 116.430 116.430 117.272 -0.842 RESID 50 (Q): C 178.919 178.919 177.860 1.059 RESID 50 (Q): CA 59.693 59.693 59.029 0.664 RESID 50 (Q): CB 28.084 28.084 28.018 0.066 RESID 50 (Q): H 8.343 8.343 8.171 0.172 RESID 51 (D): N 120.777 120.777 120.556 0.221 RESID 51 (D): C 178.224 178.224 179.084 -0.860 RESID 51 (D): CA 57.243 57.243 57.370 -0.127 RESID 51 (D): CB 40.659 40.659 40.546 0.113 RESID 51 (D): H 7.911 7.911 7.713 0.198 RESID 52 (L): N 120.348 120.348 119.025 1.323 RESID 52 (L): C 178.982 178.982 178.815 0.167 RESID 52 (L): CA 57.719 57.719 58.219 -0.500 RESID 52 (L): CB 39.370 39.370 41.810 -2.440 RESID 52 (L): H 8.047 8.047 8.370 -0.323 RESID 53 (N): N 118.184 118.184 117.357 0.827 RESID 53 (N): C 178.149 178.149 177.487 0.662 RESID 53 (N): CA 56.040 56.040 55.873 0.168 RESID 53 (N): CB 36.716 36.716 37.345 -0.629 RESID 53 (N): H 8.598 8.598 8.457 0.141 RESID 54 (T): N 120.221 120.221 118.425 1.796 RESID 54 (T): C 177.093 177.093 176.806 0.287 RESID 54 (T): CA 66.747 66.747 66.826 -0.079 RESID 54 (T): CB 67.605 67.605 68.636 -1.031 RESID 54 (T): H 8.376 8.376 8.012 0.364 RESID 55 (M): N 120.351 120.351 119.516 0.835 RESID 55 (M): C 179.471 179.471 178.645 0.826 RESID 55 (M): CA 59.922 59.922 57.214 2.708 RESID 55 (M): CB 32.091 32.091 31.511 0.580 RESID 55 (M): H 7.899 7.899 8.005 -0.106 RESID 56 (L): N 121.056 121.056 120.324 0.732 RESID 56 (L): C 178.977 178.977 179.621 -0.644 RESID 56 (L): CA 57.792 57.792 57.814 -0.022 RESID 56 (L): CB 40.223 40.223 41.313 -1.090 RESID 56 (L): H 8.531 8.531 8.056 0.475 RESID 57 (N): N 116.462 116.462 118.231 -1.769 RESID 57 (N): C 177.102 177.102 178.145 -1.043 RESID 57 (N): CA 54.773 54.773 56.423 -1.650 RESID 57 (N): CB 37.592 37.592 38.628 -1.036 RESID 57 (N): H 8.376 8.376 8.608 -0.232 RESID 58 (T): N 111.759 111.759 115.793 -4.034 RESID 58 (T): C 174.958 174.958 175.534 -0.576 RESID 58 (T): CA 63.640 63.640 65.456 -1.816 RESID 58 (T): CB 69.069 69.069 69.435 -0.366 RESID 58 (T): H 7.485 7.485 7.787 -0.302 RESID 59 (V): N 120.111 120.111 116.101 4.010 RESID 59 (V): C 175.994 175.994 176.131 -0.137 RESID 59 (V): CA 62.564 62.564 59.738 2.826 RESID 59 (V): CB 30.523 30.523 30.778 -0.255 RESID 59 (V): H 7.304 7.304 7.558 -0.254 RESID 60 (G): N 113.268 113.268 111.083 2.185 RESID 60 (G): C 174.472 174.472 175.229 -0.757 RESID 60 (G): CA 44.892 44.892 47.164 -2.272 RESID 60 (G): H 8.192 8.192 7.466 0.726 RESID 61 (G): N 108.982 108.982 107.909 1.073 RESID 61 (G): C 173.931 173.931 175.321 -1.390 RESID 61 (G): CA 44.891 44.891 45.850 -0.959 RESID 61 (G): H 8.208 8.208 8.252 -0.044 RESID 62 (H): N 119.366 119.366 122.231 -2.865 RESID 62 (H): CA 55.375 55.375 55.691 -0.315 RESID 62 (H): CB 28.338 28.338 27.815 0.523 RESID 62 (H): H 8.250 8.250 7.613 0.637 RESID 63 (Q): N 120.109 120.109 124.306 -4.197 RESID 63 (Q): C 178.616 178.616 177.570 1.046 RESID 63 (Q): CA 60.120 60.120 59.729 0.391 RESID 63 (Q): CB 27.520 27.520 28.903 -1.383 RESID 63 (Q): H 8.314 8.314 7.957 0.357 RESID 64 (A): N 122.074 122.074 122.090 -0.016 RESID 64 (A): C 180.645 180.645 178.996 1.649 RESID 64 (A): CA 54.781 54.781 54.885 -0.104 RESID 64 (A): CB 16.830 16.830 18.169 -1.339 RESID 64 (A): H 8.641 8.641 8.519 0.122 RESID 65 (A): N 122.037 122.037 120.726 1.311 RESID 65 (A): C 179.165 179.165 179.014 0.151 RESID 65 (A): CA 54.300 54.300 54.772 -0.472 RESID 65 (A): CB 17.403 17.403 18.392 -0.989 RESID 65 (A): H 7.947 7.947 7.973 -0.026 RESID 66 (M): N 115.905 115.905 119.087 -3.182 RESID 66 (M): C 179.427 179.427 178.140 1.287 RESID 66 (M): CA 56.210 56.210 58.194 -1.984 RESID 66 (M): CB 29.680 29.680 31.955 -2.275 RESID 66 (M): H 8.328 8.328 8.517 -0.189 RESID 67 (Q): N 120.620 120.620 119.350 1.270 RESID 67 (Q): C 178.381 178.381 178.351 0.030 RESID 67 (Q): CA 58.494 58.494 59.219 -0.725 RESID 67 (Q): CB 26.902 26.902 28.637 -1.735 RESID 67 (Q): H 8.177 8.177 8.199 -0.022 RESID 68 (M): N 119.708 119.708 118.694 1.014 RESID 68 (M): C 179.669 179.669 178.945 0.724 RESID 68 (M): CA 58.422 58.422 59.392 -0.970 RESID 68 (M): CB 31.717 31.717 32.733 -1.016 RESID 68 (M): H 7.565 7.565 7.736 -0.171 RESID 69 (L): N 123.233 123.233 119.854 3.379 RESID 69 (L): C 178.454 178.454 178.800 -0.346 RESID 69 (L): CA 58.509 58.509 57.980 0.529 RESID 69 (L): CB 40.712 40.712 41.256 -0.544 RESID 69 (L): H 8.292 8.292 8.410 -0.118 RESID 70 (K): N 119.545 119.545 120.420 -0.875 RESID 70 (K): C 178.891 178.891 178.713 0.178 RESID 70 (K): CA 59.369 59.369 60.355 -0.986 RESID 70 (K): CB 30.800 30.800 32.325 -1.525 RESID 70 (K): H 8.309 8.309 8.397 -0.088 RESID 71 (E): N 119.052 119.052 118.054 0.998 RESID 71 (E): C 179.463 179.463 179.531 -0.068 RESID 71 (E): CA 59.085 59.085 59.304 -0.219 RESID 71 (E): CB 28.395 28.395 29.572 -1.177 RESID 71 (E): H 8.167 8.167 7.958 0.209 RESID 72 (T): N 117.959 117.959 116.661 1.298 RESID 72 (T): C 175.916 175.916 176.346 -0.430 RESID 72 (T): CA 66.929 66.929 67.184 -0.255 RESID 72 (T): CB 68.245 68.245 68.712 -0.467 RESID 72 (T): H 7.798 7.798 7.703 0.095 RESID 73 (I): N 122.304 122.304 121.935 0.369 RESID 73 (I): C 176.862 176.862 177.558 -0.696 RESID 73 (I): CA 65.578 65.578 65.735 -0.157 RESID 73 (I): CB 37.005 37.005 37.784 -0.779 RESID 73 (I): H 8.264 8.264 8.678 -0.414 RESID 74 (N): N 116.969 116.969 118.689 -1.720 RESID 74 (N): C 178.642 178.642 177.185 1.457 RESID 74 (N): CA 55.608 55.608 56.835 -1.227 RESID 74 (N): CB 36.993 36.993 38.133 -1.140 RESID 74 (N): H 8.168 8.168 8.640 -0.472 RESID 75 (E): N 122.119 122.119 121.123 0.996 RESID 75 (E): C 179.549 179.549 178.808 0.741 RESID 75 (E): CA 58.922 58.922 59.039 -0.117 RESID 75 (E): CB 28.408 28.408 29.366 -0.958 RESID 75 (E): H 7.917 7.917 7.900 0.017 RESID 76 (E): N 120.864 120.864 118.875 1.989 RESID 76 (E): C 179.419 179.419 178.506 0.913 RESID 76 (E): CA 57.666 57.666 58.380 -0.715 RESID 76 (E): CB 26.090 26.090 28.353 -2.263 RESID 76 (E): H 8.093 8.093 8.144 -0.051 RESID 77 (A): N 124.313 124.313 121.289 3.024 RESID 77 (A): C 178.886 178.886 179.567 -0.681 RESID 77 (A): CA 54.409 54.409 54.855 -0.446 RESID 77 (A): CB 16.646 16.646 17.976 -1.330 RESID 77 (A): H 8.252 8.252 7.932 0.320 RESID 78 (A): N 119.677 119.677 120.577 -0.900 RESID 78 (A): C 181.363 181.363 179.722 1.641 RESID 78 (A): CA 54.216 54.216 54.922 -0.706 RESID 78 (A): CB 16.780 16.780 18.241 -1.461 RESID 78 (A): H 7.448 7.448 7.721 -0.273 RESID 79 (E): N 121.439 121.439 119.799 1.640 RESID 79 (E): C 178.435 178.435 178.107 0.328 RESID 79 (E): CA 58.108 58.108 58.588 -0.480 RESID 79 (E): CB 28.086 28.086 29.438 -1.352 RESID 79 (E): H 7.703 7.703 7.651 0.052 RESID 80 (W): N 121.542 121.542 121.328 0.214 RESID 80 (W): C 179.638 179.638 178.196 1.442 RESID 80 (W): CA 61.332 61.332 60.537 0.795 RESID 80 (W): CB 28.839 28.839 29.653 -0.814 RESID 80 (W): H 8.403 8.403 8.614 -0.211 RESID 81 (D): N 120.032 120.032 118.957 1.075 RESID 81 (D): C 178.560 178.560 178.124 0.436 RESID 81 (D): CA 57.136 57.136 57.234 -0.098 RESID 81 (D): CB 38.998 38.998 40.902 -1.904 RESID 81 (D): H 8.160 8.160 8.154 0.006 RESID 82 (R): N 121.010 121.010 119.063 1.947 RESID 82 (R): C 178.218 178.218 178.099 0.119 RESID 82 (R): CA 58.773 58.773 58.296 0.477 RESID 82 (R): CB 29.634 29.634 30.053 -0.419 RESID 82 (R): H 7.773 7.773 7.408 0.365 RESID 83 (L): N 117.073 117.073 115.421 1.652 RESID 83 (L): C 176.303 176.303 176.503 -0.200 RESID 83 (L): CA 54.728 54.728 56.207 -1.479 RESID 83 (L): CB 41.595 41.595 42.440 -0.845 RESID 83 (L): H 7.524 7.524 7.733 -0.209 RESID 84 (H): N 117.332 117.332 115.549 1.783 RESID 84 (H): CA 52.667 52.667 53.062 -0.395 RESID 84 (H): CB 26.492 26.492 28.759 -2.267 RESID 84 (H): H 7.605 7.605 7.880 -0.275 RESID 85 (P): C 177.121 177.121 176.377 0.744 RESID 85 (P): CA 62.693 62.693 62.352 0.341 RESID 85 (P): CB 30.970 30.970 32.399 -1.429 RESID 86 (V): N 121.026 121.026 121.618 -0.592 RESID 86 (V): C 176.285 176.285 174.794 1.491 RESID 86 (V): CA 61.702 61.702 62.882 -1.180 RESID 86 (V): CB 31.980 31.980 32.348 -0.368 RESID 86 (V): H 8.128 8.128 8.279 -0.151 RESID 87 (H): N 125.331 125.331 126.474 -1.143 RESID 87 (H): CA 55.413 55.413 55.532 -0.119 RESID 87 (H): CB 29.192 29.192 30.673 -1.481 RESID 87 (H): H 8.764 8.764 8.569 0.195 RESID 88 (A): N 127.669 127.669 127.896 -0.227 RESID 88 (A): C 177.486 177.486 177.600 -0.114 RESID 88 (A): CA 51.838 51.838 52.713 -0.875 RESID 88 (A): CB 18.382 18.382 19.167 -0.785 RESID 88 (A): H 8.390 8.390 8.612 -0.222 RESID 89 (G): N 109.329 109.329 108.864 0.465 RESID 89 (G): C 171.236 171.236 172.904 -1.668 RESID 89 (G): CA 43.948 43.948 44.134 -0.186 RESID 89 (G): H 7.941 7.941 8.195 -0.254 RESID 90 (P): C 176.958 176.958 176.235 0.723 RESID 90 (P): CA 62.511 62.511 62.975 -0.464 RESID 90 (P): CB 31.228 31.228 32.597 -1.369 RESID 91 (I): N 122.182 122.182 116.826 5.356 RESID 91 (I): C 175.783 175.783 175.867 -0.084 RESID 91 (I): CA 59.715 59.715 60.026 -0.311 RESID 91 (I): CB 37.690 37.690 38.918 -1.228 RESID 91 (I): H 8.241 8.241 7.957 0.284 RESID 92 (A): N 130.752 130.752 129.678 1.074 RESID 92 (A): C 175.049 175.049 177.130 -2.081 RESID 92 (A): CA 50.053 50.053 50.893 -0.840 RESID 92 (A): CB 17.025 17.025 18.295 -1.270 RESID 92 (A): H 8.263 8.263 8.761 -0.498 RESID 93 (P): C 178.175 178.175 177.240 0.935 RESID 93 (P): CA 63.531 63.531 64.585 -1.054 RESID 93 (P): CB 30.598 30.598 31.830 -1.232 RESID 94 (G): N 112.274 112.274 103.925 8.349 RESID 94 (G): C 174.269 174.269 173.955 0.314 RESID 94 (G): CA 44.950 44.950 45.054 -0.104 RESID 94 (G): H 8.613 8.613 8.477 0.136 RESID 95 (Q): N 120.049 120.049 119.361 0.688 RESID 95 (Q): C 175.195 175.195 174.752 0.443 RESID 95 (Q): CA 54.181 54.181 54.826 -0.645 RESID 95 (Q): CB 28.964 28.964 31.901 -2.937 RESID 95 (Q): H 7.788 7.788 7.907 -0.119 RESID 96 (M): N 121.542 121.542 120.599 0.943 RESID 96 (M): C 176.075 176.075 175.292 0.783 RESID 96 (M): CA 54.302 54.302 54.686 -0.384 RESID 96 (M): CB 33.487 33.487 34.620 -1.133 RESID 96 (M): H 8.414 8.414 8.458 -0.044 RESID 97 (R): N 123.895 123.895 126.316 -2.421 RESID 97 (R): C 174.886 174.886 175.902 -1.016 RESID 97 (R): CA 54.851 54.851 56.352 -1.500 RESID 97 (R): CB 29.102 29.102 31.223 -2.120 RESID 97 (R): H 8.668 8.668 8.569 0.099 RESID 98 (E): N 123.454 123.454 124.795 -1.341 RESID 98 (E): C 174.698 174.698 175.264 -0.566 RESID 98 (E): CA 53.934 53.934 54.862 -0.928 RESID 98 (E): CB 28.870 28.870 29.787 -0.917 RESID 98 (E): H 8.640 8.640 8.737 -0.097 RESID 99 (P): C 177.310 177.310 176.358 0.952 RESID 99 (P): CA 62.255 62.255 62.088 0.167 RESID 100 (R): N 122.249 122.249 120.800 1.449 RESID 100 (R): C 178.541 178.541 178.537 0.004 RESID 100 (R): CA 52.791 52.791 54.650 -1.859 RESID 100 (R): CB 29.651 29.651 31.820 -2.169 RESID 100 (R): H 9.705 9.705 8.494 1.211 RESID 101 (G): N 117.171 117.171 108.844 8.327 RESID 101 (G): C 176.082 176.082 175.996 0.086 RESID 101 (G): CA 47.978 47.978 47.552 0.426 RESID 101 (G): H 11.576 11.576 9.216 2.360 RESID 102 (S): N 115.107 115.107 116.000 -0.893 RESID 102 (S): C 176.928 176.928 176.065 0.863 RESID 102 (S): CA 60.505 60.505 61.362 -0.857 RESID 102 (S): CB 61.273 61.273 62.418 -1.145 RESID 102 (S): H 9.200 9.200 8.470 0.730 RESID 103 (D): N 123.327 123.327 123.310 0.017 RESID 103 (D): C 179.792 179.792 178.008 1.784 RESID 103 (D): CA 56.436 56.436 57.093 -0.657 RESID 103 (D): CB 40.660 40.660 40.438 0.222 RESID 103 (D): H 7.313 7.313 7.412 -0.099 RESID 104 (I): N 126.089 126.089 119.022 7.067 RESID 104 (I): C 172.708 172.708 176.524 -3.816 RESID 104 (I): CA 65.268 65.268 64.011 1.257 RESID 104 (I): CB 35.733 35.733 37.452 -1.719 RESID 104 (I): H 7.376 7.376 7.462 -0.086 RESID 105 (A): N 112.574 112.574 118.418 -5.844 RESID 105 (A): C 177.245 177.245 176.983 0.262 RESID 105 (A): CA 50.158 50.158 51.590 -1.432 RESID 105 (A): CB 17.583 17.583 19.270 -1.687 RESID 105 (A): H 6.905 6.905 7.580 -0.675 RESID 106 (G): N 102.545 102.545 105.715 -3.170 RESID 106 (G): C 173.806 173.806 175.525 -1.719 RESID 106 (G): CA 44.935 44.935 46.109 -1.174 RESID 106 (G): H 6.901 6.901 7.351 -0.450 RESID 107 (T): N 113.545 113.545 115.696 -2.151 RESID 107 (T): C 176.994 176.994 175.582 1.412 RESID 107 (T): CA 63.491 63.491 65.132 -1.641 RESID 107 (T): CB 68.163 68.163 68.855 -0.692 RESID 107 (T): H 8.167 8.167 7.882 0.285 RESID 108 (T): N 106.587 106.587 114.592 -8.005 RESID 108 (T): C 173.286 173.286 173.460 -0.174 RESID 108 (T): CA 60.644 60.644 61.837 -1.192 RESID 108 (T): CB 68.841 68.841 69.594 -0.753 RESID 108 (T): H 7.078 7.078 7.632 -0.554 RESID 109 (S): N 112.545 112.545 116.935 -4.390 RESID 109 (S): C 174.072 174.072 173.219 0.853 RESID 109 (S): CA 53.759 53.759 57.035 -3.276 RESID 109 (S): CB 65.925 65.925 64.917 1.008 RESID 109 (S): H 7.063 7.063 7.920 -0.857 RESID 110 (T): N 113.000 113.000 114.069 -1.069 RESID 110 (T): C 175.876 175.876 175.633 0.243 RESID 110 (T): CA 59.109 59.109 60.560 -1.451 RESID 110 (T): CB 70.769 70.769 69.995 0.774 RESID 110 (T): H 8.787 8.787 8.163 0.624 RESID 111 (L): N 122.955 122.955 123.556 -0.601 RESID 111 (L): C 178.190 178.190 178.549 -0.359 RESID 111 (L): CA 57.509 57.509 58.480 -0.971 RESID 111 (L): CB 39.984 39.984 41.353 -1.369 RESID 111 (L): H 8.744 8.744 8.479 0.265 RESID 112 (Q): N 116.038 116.038 118.642 -2.604 RESID 112 (Q): C 179.694 179.694 178.044 1.650 RESID 112 (Q): CA 59.104 59.104 59.127 -0.023 RESID 112 (Q): CB 26.831 26.831 27.856 -1.025 RESID 112 (Q): H 8.087 8.087 8.739 -0.652 RESID 113 (E): N 121.141 121.141 119.542 1.599 RESID 113 (E): C 177.739 177.739 178.941 -1.202 RESID 113 (E): CA 58.363 58.363 59.035 -0.672 RESID 113 (E): CB 28.268 28.268 29.089 -0.821 RESID 113 (E): H 7.597 7.597 7.611 -0.014 RESID 114 (Q): N 118.191 118.191 119.376 -1.185 RESID 114 (Q): C 178.242 178.242 178.689 -0.447 RESID 114 (Q): CA 59.584 59.584 59.459 0.125 RESID 114 (Q): CB 26.944 26.944 28.997 -2.053 RESID 114 (Q): H 7.939 7.939 8.101 -0.162 RESID 115 (I): N 118.450 118.450 120.080 -1.630 RESID 115 (I): C 179.560 179.560 178.166 1.394 RESID 115 (I): CA 65.128 65.128 65.008 0.120 RESID 115 (I): CB 37.374 37.374 37.760 -0.386 RESID 115 (I): H 8.568 8.568 8.664 -0.096 RESID 116 (G): N 111.333 111.333 108.369 2.964 RESID 116 (G): C 176.068 176.068 175.779 0.289 RESID 116 (G): CA 46.753 46.753 47.169 -0.416 RESID 116 (G): H 8.096 8.096 8.312 -0.216 RESID 117 (W): N 121.898 121.898 122.833 -0.935 RESID 117 (W): C 178.922 178.922 178.977 -0.055 RESID 117 (W): CA 61.621 61.621 59.284 2.337 RESID 117 (W): CB 26.857 26.857 29.186 -2.329 RESID 117 (W): H 8.209 8.209 7.929 0.280 RESID 118 (M): N 116.542 116.542 117.590 -1.048 RESID 118 (M): C 177.388 177.388 177.198 0.190 RESID 118 (M): CA 59.236 59.236 58.800 0.436 RESID 118 (M): CB 33.926 33.926 33.097 0.829 RESID 118 (M): H 8.444 8.444 8.289 0.155 RESID 119 (T): N 105.059 105.059 107.974 -2.915 RESID 119 (T): C 173.698 173.698 175.111 -1.413 RESID 119 (T): CA 60.733 60.733 61.573 -0.840 RESID 119 (T): CB 69.513 69.513 69.383 0.130 RESID 119 (T): H 7.846 7.846 7.848 -0.002 RESID 120 (H): N 123.771 123.771 123.182 0.589 RESID 120 (H): CA 56.833 56.833 57.347 -0.514 RESID 120 (H): CB 28.064 28.064 30.822 -2.758 RESID 120 (H): H 7.164 7.164 7.782 -0.618 RESID 121 (N): N 119.903 119.903 119.004 0.899 RESID 121 (N): C 172.676 172.676 173.883 -1.207 RESID 121 (N): CA 48.856 48.856 50.710 -1.854 RESID 121 (N): CB 39.097 39.097 38.214 0.883 RESID 121 (N): H 7.343 7.343 8.377 -1.034 RESID 123 (P): C 177.534 177.534 176.291 1.243 RESID 123 (P): CA 63.741 63.741 62.812 0.929 RESID 123 (P): CB 31.775 31.775 32.180 -0.405 RESID 124 (I): N 122.849 122.849 122.115 0.734 RESID 124 (I): C 176.283 176.283 174.768 1.515 RESID 124 (I): CA 58.730 58.730 57.234 1.496 RESID 124 (I): CB 37.233 37.233 38.058 -0.825 RESID 124 (I): H 8.169 8.169 8.608 -0.439 RESID 125 (P): C 176.868 176.868 177.070 -0.202 RESID 125 (P): CA 62.385 62.385 62.006 0.379 RESID 125 (P): CB 27.782 27.782 29.838 -2.056 RESID 126 (V): N 116.294 116.294 119.020 -2.726 RESID 126 (V): C 176.590 176.590 177.225 -0.635 RESID 126 (V): CA 65.363 65.363 65.599 -0.236 RESID 126 (V): CB 29.835 29.835 30.686 -0.851 RESID 126 (V): H 8.970 8.970 8.044 0.926 RESID 127 (G): N 106.447 106.447 108.267 -1.820 RESID 127 (G): C 174.703 174.703 175.625 -0.922 RESID 127 (G): CA 46.749 46.749 47.240 -0.492 RESID 127 (G): H 7.652 7.652 8.354 -0.702 RESID 128 (E): N 121.623 121.623 122.046 -0.423 RESID 128 (E): C 179.564 179.564 178.779 0.785 RESID 128 (E): CA 57.803 57.803 58.963 -1.160 RESID 128 (E): CB 28.431 28.431 29.476 -1.045 RESID 128 (E): H 7.487 7.487 7.568 -0.081 RESID 129 (I): N 121.512 121.512 120.068 1.444 RESID 129 (I): C 176.160 176.160 177.302 -1.142 RESID 129 (I): CA 64.812 64.812 64.941 -0.129 RESID 129 (I): CB 37.048 37.048 37.539 -0.491 RESID 129 (I): H 7.989 7.989 7.928 0.061 RESID 130 (Y): N 117.173 117.173 119.462 -2.289 RESID 130 (Y): C 178.253 178.253 177.088 1.165 RESID 130 (Y): CA 55.781 55.781 59.822 -4.041 RESID 130 (Y): CB 35.821 35.821 37.790 -1.969 RESID 130 (Y): H 7.165 7.165 7.626 -0.461 RESID 131 (K): N 116.783 116.783 119.363 -2.580 RESID 131 (K): C 177.704 177.704 178.923 -1.219 RESID 131 (K): CA 59.987 59.987 59.755 0.232 RESID 131 (K): CB 31.065 31.065 32.122 -1.057 RESID 131 (K): H 7.893 7.893 7.780 0.113 RESID 132 (R): N 118.109 118.109 119.167 -1.058 RESID 132 (R): C 179.163 179.163 178.983 0.180 RESID 132 (R): CA 59.443 59.443 59.372 0.071 RESID 132 (R): CB 28.311 28.311 29.727 -1.416 RESID 132 (R): H 7.444 7.444 7.795 -0.351 RESID 133 (W): N 122.208 122.208 119.507 2.701 RESID 133 (W): C 178.412 178.412 178.973 -0.561 RESID 133 (W): CA 57.982 57.982 59.017 -1.035 RESID 133 (W): CB 28.473 28.473 28.309 0.164 RESID 133 (W): H 7.848 7.848 7.590 0.258 RESID 134 (I): N 119.377 119.377 120.024 -0.647 RESID 134 (I): C 178.229 178.229 178.289 -0.060 RESID 134 (I): CA 64.967 64.967 65.807 -0.840 RESID 134 (I): CB 36.899 36.899 37.489 -0.590 RESID 134 (I): H 8.366 8.366 7.919 0.447 RESID 135 (I): N 121.583 121.583 120.054 1.529 RESID 135 (I): C 178.458 178.458 178.099 0.359 RESID 135 (I): CA 65.759 65.759 65.422 0.337 RESID 135 (I): CB 36.560 36.560 37.647 -1.087 RESID 135 (I): H 8.721 8.721 8.169 0.552 RESID 136 (L): N 122.910 122.910 120.932 1.978 RESID 136 (L): C 180.667 180.667 179.162 1.505 RESID 136 (L): CA 58.390 58.390 57.767 0.623 RESID 136 (L): CB 40.278 40.278 40.705 -0.427 RESID 136 (L): H 8.195 8.195 8.286 -0.091 RESID 137 (G): N 108.295 108.295 106.915 1.380 RESID 137 (G): C 175.559 175.559 176.368 -0.809 RESID 137 (G): CA 47.061 47.061 47.176 -0.115 RESID 137 (G): H 8.105 8.105 8.031 0.074 RESID 138 (L): N 123.082 123.082 122.346 0.736 RESID 138 (L): C 178.850 178.850 178.584 0.266 RESID 138 (L): CA 57.568 57.568 57.823 -0.255 RESID 138 (L): CB 40.986 40.986 41.515 -0.529 RESID 138 (L): H 9.333 9.333 8.280 1.053 RESID 139 (N): N 117.938 117.938 117.838 0.100 RESID 139 (N): C 177.742 177.742 177.595 0.147 RESID 139 (N): CA 56.583 56.583 56.827 -0.244 RESID 139 (N): CB 38.574 38.574 38.575 -0.001 RESID 139 (N): H 8.607 8.607 8.396 0.211 RESID 140 (K): N 119.634 119.634 119.995 -0.361 RESID 140 (K): C 178.941 178.941 179.161 -0.220 RESID 140 (K): CA 59.532 59.532 59.337 0.195 RESID 140 (K): CB 31.590 31.590 32.404 -0.814 RESID 140 (K): H 7.489 7.489 7.579 -0.090 RESID 141 (I): N 120.495 120.495 120.168 0.327 RESID 141 (I): C 178.242 178.242 178.306 -0.064 RESID 141 (I): CA 64.715 64.715 65.168 -0.453 RESID 141 (I): CB 37.361 37.361 38.148 -0.786 RESID 141 (I): H 7.820 7.820 7.944 -0.124 RESID 142 (V): N 118.963 118.963 118.267 0.696 RESID 142 (V): C 178.837 178.837 176.780 2.057 RESID 142 (V): CA 65.102 65.102 65.559 -0.458 RESID 142 (V): CB 30.802 30.802 31.486 -0.684 RESID 142 (V): H 8.420 8.420 8.171 0.249 RESID 143 (R): N 118.110 118.110 118.403 -0.293 RESID 143 (R): C 177.905 177.905 178.383 -0.478 RESID 143 (R): CA 58.020 58.020 58.668 -0.648 RESID 143 (R): CB 29.103 29.103 30.333 -1.230 RESID 143 (R): H 7.513 7.513 7.875 -0.362 RESID 144 (M): N 118.063 118.063 115.854 2.209 RESID 144 (M): CA 57.002 57.002 56.485 0.517 RESID 144 (M): CB 31.937 31.937 32.808 -0.871 RESID 144 (M): H 7.708 7.708 7.528 0.180 RESID 150 (I): C 175.950 175.950 177.919 -1.969 RESID 150 (I): CA 54.937 54.937 64.923 -9.986 RESID 151 (L): N 121.739 121.739 118.761 2.978 RESID 151 (L): C 179.081 179.081 177.268 1.813 RESID 151 (L): CA 57.887 57.887 57.307 0.580 RESID 151 (L): CB 40.276 40.276 42.070 -1.794 RESID 151 (L): H 8.088 8.088 7.922 0.166 RESID 152 (D): N 116.919 116.919 116.634 0.285 RESID 152 (D): CA 54.733 54.733 53.376 1.357 RESID 152 (D): CB 37.577 37.577 41.524 -3.947 RESID 152 (D): H 8.280 8.280 8.193 0.087 RESID 154 (R): C 175.767 175.767 175.199 0.568 RESID 154 (R): CA 53.765 53.765 53.595 0.170 RESID 154 (R): CB 31.828 31.828 33.291 -1.463 RESID 155 (Q): N 127.597 127.597 125.828 1.769 RESID 155 (Q): C 177.138 177.138 175.076 2.062 RESID 155 (Q): CA 55.402 55.402 55.905 -0.503 RESID 155 (Q): CB 26.369 26.369 29.410 -3.041 RESID 155 (Q): H 7.702 7.702 7.751 -0.049 RESID 156 (G): N 116.971 116.971 112.640 4.331 RESID 156 (G): C 173.487 173.487 175.050 -1.563 RESID 156 (G): CA 44.620 44.620 43.039 1.581 RESID 156 (G): H 9.766 9.766 8.498 1.268 RESID 157 (P): C 177.024 177.024 177.201 -0.177 RESID 157 (P): CA 65.236 65.236 64.680 0.557 RESID 158 (K): N 115.398 115.398 115.453 -0.055 RESID 158 (K): C 175.647 175.647 175.733 -0.086 RESID 158 (K): CA 53.552 53.552 55.075 -1.523 RESID 158 (K): CB 31.288 31.288 32.804 -1.516 RESID 158 (K): H 8.449 8.449 7.961 0.488 RESID 159 (E): N 126.015 126.015 122.056 3.959 RESID 159 (E): C 174.613 174.613 174.901 -0.288 RESID 159 (E): CA 53.094 53.094 53.540 -0.446 RESID 159 (E): CB 30.960 30.960 30.226 0.734 RESID 159 (E): H 6.965 6.965 7.578 -0.613 RESID 160 (P): C 177.549 177.549 177.084 0.465 RESID 160 (P): CA 62.981 62.981 63.166 -0.185 RESID 160 (P): CB 31.569 31.569 32.139 -0.570 RESID 161 (F): N 128.330 128.330 124.970 3.360 RESID 161 (F): C 176.802 176.802 176.915 -0.113 RESID 161 (F): CA 62.509 62.509 62.358 0.151 RESID 161 (F): CB 38.425 38.425 39.760 -1.335 RESID 161 (F): H 9.365 9.365 9.164 0.201 RESID 162 (R): N 115.935 115.935 117.471 -1.536 RESID 162 (R): C 177.306 177.306 177.131 0.175 RESID 162 (R): CA 59.309 59.309 59.134 0.175 RESID 162 (R): CB 28.973 28.973 28.992 -0.019 RESID 162 (R): H 8.955 8.955 8.485 0.470 RESID 163 (D): N 119.341 119.341 120.807 -1.466 RESID 163 (D): C 178.200 178.200 178.056 0.144 RESID 163 (D): CA 56.673 56.673 56.939 -0.266 RESID 163 (D): CB 39.404 39.404 40.671 -1.267 RESID 163 (D): H 6.915 6.915 7.766 -0.851 RESID 164 (Y): N 124.517 124.517 122.104 2.413 RESID 164 (Y): C 176.010 176.010 176.897 -0.887 RESID 164 (Y): CA 59.022 59.022 61.308 -2.286 RESID 164 (Y): CB 37.334 37.334 38.066 -0.732 RESID 164 (Y): H 7.449 7.449 7.613 -0.164 RESID 165 (V): N 120.308 120.308 118.968 1.340 RESID 165 (V): C 177.809 177.809 177.870 -0.061 RESID 165 (V): CA 66.119 66.119 66.816 -0.696 RESID 165 (V): CB 30.516 30.516 31.049 -0.533 RESID 165 (V): H 8.233 8.233 8.002 0.231 RESID 166 (D): N 118.556 118.556 119.579 -1.023 RESID 166 (D): C 178.967 178.967 179.008 -0.041 RESID 166 (D): CA 57.397 57.397 57.469 -0.072 RESID 166 (D): CB 40.402 40.402 40.128 0.274 RESID 166 (D): H 7.477 7.477 7.796 -0.319 RESID 167 (R): N 119.305 119.305 119.642 -0.337 RESID 167 (R): C 179.130 179.130 178.662 0.468 RESID 167 (R): CA 59.632 59.632 59.581 0.051 RESID 167 (R): CB 29.301 29.301 30.271 -0.970 RESID 167 (R): H 7.763 7.763 7.945 -0.182 RESID 168 (F): N 124.615 124.615 121.462 3.153 RESID 168 (F): CA 61.879 61.879 61.827 0.052 RESID 168 (F): H 8.964 8.964 8.584 0.380 RESID 193 (N): C 175.073 175.073 173.957 1.116 RESID 193 (N): CA 52.412 52.412 53.456 -1.044 RESID 193 (N): CB 37.527 37.527 40.348 -2.821 RESID 194 (A): N 124.930 124.930 122.504 2.426 RESID 194 (A): C 175.707 175.707 176.239 -0.532 RESID 194 (A): CA 51.299 51.299 51.962 -0.663 RESID 194 (A): CB 17.885 17.885 19.640 -1.755 RESID 194 (A): H 7.170 7.170 7.459 -0.289 RESID 195 (N): N 119.594 119.594 117.822 1.772 RESID 195 (N): C 172.979 172.979 175.314 -2.335 RESID 195 (N): CA 50.967 50.967 51.747 -0.780 RESID 195 (N): CB 34.808 34.808 37.255 -2.447 RESID 195 (N): H 8.983 8.983 8.241 0.742 RESID 196 (P): C 178.957 178.957 178.124 0.833 RESID 196 (P): CA 66.313 66.313 66.254 0.060 RESID 196 (P): CB 31.188 31.188 31.769 -0.581 RESID 197 (D): N 115.874 115.874 117.280 -1.406 RESID 197 (D): C 179.114 179.114 178.536 0.578 RESID 197 (D): CA 56.882 56.882 56.593 0.290 RESID 197 (D): CB 40.320 40.320 40.375 -0.055 RESID 197 (D): H 7.625 7.625 8.622 -0.997 RESID 198 (C): N 116.924 116.924 119.803 -2.879 RESID 198 (C): C 176.465 176.465 176.122 0.343 RESID 198 (C): CA 63.169 63.169 61.546 1.623 RESID 198 (C): CB 27.167 27.167 28.131 -0.964 RESID 198 (C): H 8.464 8.464 9.181 -0.717 RESID 199 (K): N 122.133 122.133 121.303 0.830 RESID 199 (K): C 178.115 178.115 178.348 -0.233 RESID 199 (K): CA 60.964 60.964 60.178 0.786 RESID 199 (K): CB 31.361 31.361 32.318 -0.957 RESID 199 (K): H 9.412 9.412 8.507 0.905 RESID 200 (T): N 113.262 113.262 115.200 -1.938 RESID 200 (T): C 176.415 176.415 176.377 0.038 RESID 200 (T): CA 66.219 66.219 66.094 0.125 RESID 200 (T): CB 68.297 68.297 68.733 -0.436 RESID 200 (T): H 7.494 7.494 7.541 -0.047 RESID 201 (I): N 122.732 122.732 120.793 1.939 RESID 201 (I): C 178.415 178.415 177.892 0.523 RESID 201 (I): CA 63.967 63.967 64.208 -0.241 RESID 201 (I): CB 37.242 37.242 37.788 -0.546 RESID 201 (I): H 6.728 6.728 7.122 -0.394 RESID 202 (L): N 119.251 119.251 120.672 -1.421 RESID 202 (L): C 180.658 180.658 179.069 1.589 RESID 202 (L): CA 57.064 57.064 57.773 -0.709 RESID 202 (L): CB 40.987 40.987 41.389 -0.402 RESID 202 (L): H 8.385 8.385 8.450 -0.065 RESID 203 (K): N 119.240 119.240 117.665 1.575 RESID 203 (K): C 178.347 178.347 177.217 1.130 RESID 203 (K): CA 58.297 58.297 58.041 0.256 RESID 203 (K): CB 30.704 30.704 32.627 -1.923 RESID 203 (K): H 8.395 8.395 8.425 -0.030 RESID 204 (A): N 120.584 120.584 120.829 -0.245 RESID 204 (A): C 178.811 178.811 177.622 1.189 RESID 204 (A): CA 52.939 52.939 51.823 1.116 RESID 204 (A): CB 17.462 17.462 19.355 -1.893 RESID 204 (A): H 7.115 7.115 7.405 -0.290 RESID 205 (L): N 118.684 118.684 120.201 -1.517 RESID 205 (L): C 178.468 178.468 177.802 0.666 RESID 205 (L): CA 55.890 55.890 54.031 1.859 RESID 205 (L): CB 41.404 41.404 42.842 -1.438 RESID 205 (L): H 7.352 7.352 7.183 0.169 RESID 206 (G): N 104.984 104.984 107.452 -2.468 RESID 206 (G): C 171.732 171.732 175.029 -3.297 RESID 206 (G): CA 43.912 43.912 44.118 -0.206 RESID 206 (G): H 7.381 7.381 8.422 -1.041 RESID 207 (P): C 178.227 178.227 177.611 0.616 RESID 207 (P): CA 63.017 63.017 63.929 -0.912 RESID 207 (P): CB 30.945 30.945 32.104 -1.159 RESID 208 (G): N 110.320 110.320 107.009 3.311 RESID 208 (G): C 174.622 174.622 173.584 1.038 RESID 208 (G): CA 44.911 44.911 44.454 0.457 RESID 208 (G): H 8.686 8.686 8.291 0.395 RESID 209 (A): N 123.707 123.707 126.388 -2.681 RESID 209 (A): C 177.737 177.737 177.692 0.045 RESID 209 (A): CA 52.003 52.003 52.373 -0.370 RESID 209 (A): CB 18.744 18.744 19.365 -0.621 RESID 209 (A): H 7.150 7.150 7.804 -0.654 RESID 210 (T): N 113.619 113.619 115.466 -1.847 RESID 210 (T): C 175.876 175.876 176.341 -0.465 RESID 210 (T): CA 60.024 60.024 61.020 -0.996 RESID 210 (T): CB 70.901 70.901 70.828 0.073 RESID 210 (T): H 8.527 8.527 8.157 0.370 RESID 211 (L): N 122.955 122.955 121.849 1.106 RESID 211 (L): C 179.156 179.156 178.756 0.400 RESID 211 (L): CA 57.708 57.708 58.185 -0.477 RESID 211 (L): CB 40.105 40.105 41.254 -1.149 RESID 211 (L): H 8.744 8.744 8.490 0.254 RESID 212 (E): N 117.895 117.895 120.096 -2.201 RESID 212 (E): C 179.562 179.562 178.700 0.862 RESID 212 (E): CA 59.890 59.890 59.779 0.111 RESID 212 (E): CB 28.175 28.175 29.148 -0.973 RESID 212 (E): H 8.475 8.475 8.705 -0.230 RESID 213 (E): N 120.952 120.952 120.002 0.950 RESID 213 (E): C 180.145 180.145 178.843 1.302 RESID 213 (E): CA 58.972 58.972 59.267 -0.295 RESID 213 (E): CB 28.702 28.702 29.497 -0.795 RESID 213 (E): H 7.697 7.697 7.542 0.155 RESID 214 (M): N 120.336 120.336 118.972 1.364 RESID 214 (M): C 177.479 177.479 178.452 -0.973 RESID 214 (M): CA 59.799 59.799 59.685 0.114 RESID 214 (M): CB 32.189 32.189 32.633 -0.444 RESID 214 (M): H 8.425 8.425 8.407 0.018 RESID 215 (M): N 117.288 117.288 119.610 -2.322 RESID 215 (M): C 179.727 179.727 178.198 1.529 RESID 215 (M): CA 58.940 58.940 58.488 0.452 RESID 215 (M): CB 31.779 31.779 32.122 -0.343 RESID 215 (M): H 8.724 8.724 8.383 0.341 RESID 216 (T): N 117.071 117.071 115.085 1.986 RESID 216 (T): C 176.723 176.723 176.931 -0.208 RESID 216 (T): CA 66.075 66.075 66.247 -0.172 RESID 216 (T): CB 68.086 68.086 68.744 -0.658 RESID 216 (T): H 8.249 8.249 7.977 0.272 RESID 217 (A): N 123.326 123.326 124.500 -1.174 RESID 217 (A): C 179.598 179.598 178.432 1.166 RESID 217 (A): CA 54.428 54.428 54.357 0.071 RESID 217 (A): CB 18.026 18.026 18.551 -0.525 RESID 217 (A): H 7.888 7.888 8.061 -0.173 RESID 218 (C): N 111.345 111.345 115.956 -4.611 RESID 218 (C): C 175.569 175.569 173.842 1.727 RESID 218 (C): CA 59.945 59.945 58.297 1.648 RESID 218 (C): CB 27.627 27.627 28.461 -0.834 RESID 218 (C): H 7.323 7.323 7.678 -0.355 RESID 219 (Q): N 122.489 122.489 121.485 1.004 RESID 219 (Q): C 176.515 176.515 176.449 0.066 RESID 219 (Q): CA 57.867 57.867 56.808 1.059 RESID 219 (Q): CB 27.685 27.685 28.101 -0.416 RESID 219 (Q): H 7.449 7.449 7.381 0.068 RESID 220 (G): N 109.961 109.961 112.714 -2.753 RESID 220 (G): C 174.537 174.537 174.034 0.503 RESID 220 (G): CA 44.908 44.908 45.288 -0.380 RESID 220 (G): H 8.537 8.537 8.609 -0.072 N HA C CA CB H RESID 3 (V): -0.704 ----- -0.391 -1.390 -2.017 -0.106 RESID 4 (Q): 0.434 ----- 0.736 0.105 -0.682 -0.196 RESID 5 (N): 1.797 ----- -0.037 -2.720 -0.899 -0.095 RESID 6 (L): -3.949 ----- 1.037 -0.359 -1.028 -0.539 RESID 7 (Q): -0.634 ----- 0.026 0.118 -0.630 -0.413 RESID 8 (G): 1.842 ----- 0.359 0.021 ----- 0.487 RESID 9 (Q): 0.586 ----- 0.113 -1.374 -0.698 -0.123 RESID 10 (M): -3.086 ----- 0.248 -1.642 -1.329 -0.133 RESID 11 (V): -1.071 ----- 0.471 0.684 -2.038 0.277 RESID 12 (H): -1.647 ----- ----- 0.388 1.042 -0.057 RESID 13 (Q): -0.649 ----- -0.652 -0.709 0.659 -0.048 RESID 14 (A): -0.465 ----- 0.247 -0.531 -1.600 -0.157 RESID 15 (I): -0.591 ----- -2.132 0.516 0.251 -0.300 RESID 16 (S): 0.224 ----- 0.106 -1.562 -0.603 -0.049 RESID 17 (P): ----- ----- 0.486 -0.423 -0.737 ----- RESID 18 (R): -0.855 ----- 0.675 -1.076 -0.969 -0.727 RESID 19 (T): 1.261 ----- -0.651 -0.673 -0.856 0.272 RESID 20 (L): -1.463 ----- 0.180 -0.494 -1.453 -0.528 RESID 21 (N): -1.354 ----- -0.122 -0.258 -0.493 0.171 RESID 22 (A): -0.939 ----- ----- -0.704 -0.733 -0.267 RESID 23 (W): ----- ----- -2.182 -1.894 ----- ----- RESID 24 (V): -1.147 ----- 0.837 0.332 -1.125 0.010 RESID 25 (K): -2.448 ----- 0.203 0.064 -0.972 0.128 RESID 26 (V): ----- ----- -0.476 -1.244 ----- ----- RESID 27 (V): 1.359 ----- 1.252 -0.929 ----- -0.089 RESID 28 (E): 0.940 ----- -0.660 -0.442 -0.590 0.599 RESID 29 (E): -1.407 ----- -0.168 0.321 -0.313 -0.034 RESID 30 (K): -3.812 ----- 1.036 0.988 1.303 0.023 RESID 31 (A): -0.127 ----- -3.019 -1.805 -1.778 0.372 RESID 32 (F): -3.055 ----- 0.144 1.395 -1.749 -1.046 RESID 33 (S): -3.156 ----- -1.281 0.771 -1.312 -0.436 RESID 34 (P): ----- ----- 0.537 0.561 -0.848 ----- RESID 35 (E): -1.576 ----- -1.331 -0.397 -0.057 0.693 RESID 36 (V): -2.684 ----- -0.931 -1.456 -0.900 0.217 RESID 37 (I): -0.876 ----- 0.395 0.176 -1.477 -0.095 RESID 38 (P): ----- ----- 1.286 -1.075 -1.738 ----- RESID 39 (M): -0.589 ----- -1.198 0.148 -0.696 -0.560 RESID 40 (F): -0.208 ----- 1.126 -0.041 -1.190 -0.280 RESID 41 (S): -0.124 ----- -0.570 0.540 ----- 0.248 RESID 42 (A): -1.487 ----- 0.106 -0.511 -1.296 0.179 RESID 43 (L): ----- ----- -1.555 -1.161 ----- ----- RESID 44 (S): -2.522 ----- 1.427 -0.215 0.523 -0.434 RESID 45 (E): 2.931 ----- 0.432 0.111 -1.316 -0.153 RESID 46 (G): 3.624 ----- 0.605 0.180 ----- 0.654 RESID 47 (A): -4.515 ----- 1.248 0.645 -0.156 -0.062 RESID 48 (T): -6.585 ----- -0.128 -0.716 0.424 0.665 RESID 49 (P): ----- ----- -1.550 0.410 -1.944 ----- RESID 50 (Q): -0.842 ----- 1.059 0.664 0.066 0.172 RESID 51 (D): 0.221 ----- -0.860 -0.127 0.113 0.198 RESID 52 (L): 1.323 ----- 0.167 -0.500 -2.440 -0.323 RESID 53 (N): 0.827 ----- 0.662 0.168 -0.629 0.141 RESID 54 (T): 1.796 ----- 0.287 -0.079 -1.031 0.364 RESID 55 (M): 0.835 ----- 0.826 2.708 0.580 -0.106 RESID 56 (L): 0.732 ----- -0.644 -0.022 -1.090 0.475 RESID 57 (N): -1.769 ----- -1.043 -1.650 -1.036 -0.232 RESID 58 (T): -4.034 ----- -0.576 -1.816 -0.366 -0.302 RESID 59 (V): 4.010 ----- -0.137 2.826 -0.255 -0.254 RESID 60 (G): 2.185 ----- -0.757 -2.272 ----- 0.726 RESID 61 (G): 1.073 ----- -1.390 -0.959 ----- -0.044 RESID 62 (H): -2.865 ----- ----- -0.315 0.523 0.637 RESID 63 (Q): -4.197 ----- 1.046 0.391 -1.383 0.357 RESID 64 (A): -0.016 ----- 1.649 -0.104 -1.339 0.122 RESID 65 (A): 1.311 ----- 0.151 -0.472 -0.989 -0.026 RESID 66 (M): -3.182 ----- 1.287 -1.984 -2.275 -0.189 RESID 67 (Q): 1.270 ----- 0.030 -0.725 -1.735 -0.022 RESID 68 (M): 1.014 ----- 0.724 -0.970 -1.016 -0.171 RESID 69 (L): 3.379 ----- -0.346 0.529 -0.544 -0.118 RESID 70 (K): -0.875 ----- 0.178 -0.986 -1.525 -0.088 RESID 71 (E): 0.998 ----- -0.068 -0.219 -1.177 0.209 RESID 72 (T): 1.298 ----- -0.430 -0.255 -0.467 0.095 RESID 73 (I): 0.369 ----- -0.696 -0.157 -0.779 -0.414 RESID 74 (N): -1.720 ----- 1.457 -1.227 -1.140 -0.472 RESID 75 (E): 0.996 ----- 0.741 -0.117 -0.958 0.017 RESID 76 (E): 1.989 ----- 0.913 -0.715 -2.263 -0.051 RESID 77 (A): 3.024 ----- -0.681 -0.446 -1.330 0.320 RESID 78 (A): -0.900 ----- 1.641 -0.706 -1.461 -0.273 RESID 79 (E): 1.640 ----- 0.328 -0.480 -1.352 0.052 RESID 80 (W): 0.214 ----- 1.442 0.795 -0.814 -0.211 RESID 81 (D): 1.075 ----- 0.436 -0.098 -1.904 0.006 RESID 82 (R): 1.947 ----- 0.119 0.477 -0.419 0.365 RESID 83 (L): 1.652 ----- -0.200 -1.479 -0.845 -0.209 RESID 84 (H): 1.783 ----- ----- -0.395 -2.267 -0.275 RESID 85 (P): ----- ----- 0.744 0.341 -1.429 ----- RESID 86 (V): -0.592 ----- 1.491 -1.180 -0.368 -0.151 RESID 87 (H): -1.143 ----- ----- -0.119 -1.481 0.195 RESID 88 (A): -0.227 ----- -0.114 -0.875 -0.785 -0.222 RESID 89 (G): 0.465 ----- -1.668 -0.186 ----- -0.254 RESID 90 (P): ----- ----- 0.723 -0.464 -1.369 ----- RESID 91 (I): 5.356 ----- -0.084 -0.311 -1.228 0.284 RESID 92 (A): 1.074 ----- -2.081 -0.840 -1.270 -0.498 RESID 93 (P): ----- ----- 0.935 -1.054 -1.232 ----- RESID 94 (G): 8.349 ----- 0.314 -0.104 ----- 0.136 RESID 95 (Q): 0.688 ----- 0.443 -0.645 -2.937 -0.119 RESID 96 (M): 0.943 ----- 0.783 -0.384 -1.133 -0.044 RESID 97 (R): -2.421 ----- -1.016 -1.500 -2.120 0.099 RESID 98 (E): -1.341 ----- -0.566 -0.928 -0.917 -0.097 RESID 99 (P): ----- ----- 0.952 0.167 ----- ----- RESID 100 (R): 1.449 ----- 0.004 -1.859 -2.169 1.211 RESID 101 (G): 8.327 ----- 0.086 0.426 ----- 2.360 RESID 102 (S): -0.893 ----- 0.863 -0.857 -1.145 0.730 RESID 103 (D): 0.017 ----- 1.784 -0.657 0.222 -0.099 RESID 104 (I): 7.067 ----- -3.816 1.257 -1.719 -0.086 RESID 105 (A): -5.844 ----- 0.262 -1.432 -1.687 -0.675 RESID 106 (G): -3.170 ----- -1.719 -1.174 ----- -0.450 RESID 107 (T): -2.151 ----- 1.412 -1.641 -0.692 0.285 RESID 108 (T): -8.005 ----- -0.174 -1.192 -0.753 -0.554 RESID 109 (S): -4.390 ----- 0.853 -3.276 1.008 -0.857 RESID 110 (T): -1.069 ----- 0.243 -1.451 0.774 0.624 RESID 111 (L): -0.601 ----- -0.359 -0.971 -1.369 0.265 RESID 112 (Q): -2.604 ----- 1.650 -0.023 -1.025 -0.652 RESID 113 (E): 1.599 ----- -1.202 -0.672 -0.821 -0.014 RESID 114 (Q): -1.185 ----- -0.447 0.125 -2.053 -0.162 RESID 115 (I): -1.630 ----- 1.394 0.120 -0.386 -0.096 RESID 116 (G): 2.964 ----- 0.289 -0.416 ----- -0.216 RESID 117 (W): -0.935 ----- -0.055 2.337 -2.329 0.280 RESID 118 (M): -1.048 ----- 0.190 0.436 0.829 0.155 RESID 119 (T): -2.915 ----- -1.413 -0.840 0.130 -0.002 RESID 120 (H): 0.589 ----- ----- -0.514 -2.758 -0.618 RESID 121 (N): 0.899 ----- -1.207 -1.854 0.883 -1.034 RESID 123 (P): ----- ----- 1.243 0.929 -0.405 ----- RESID 124 (I): 0.734 ----- 1.515 1.496 -0.825 -0.439 RESID 125 (P): ----- ----- -0.202 0.379 -2.056 ----- RESID 126 (V): -2.726 ----- -0.635 -0.236 -0.851 0.926 RESID 127 (G): -1.820 ----- -0.922 -0.492 ----- -0.702 RESID 128 (E): -0.423 ----- 0.785 -1.160 -1.045 -0.081 RESID 129 (I): 1.444 ----- -1.142 -0.129 -0.491 0.061 RESID 130 (Y): -2.289 ----- 1.165 -4.041 -1.969 -0.461 RESID 131 (K): -2.580 ----- -1.219 0.232 -1.057 0.113 RESID 132 (R): -1.058 ----- 0.180 0.071 -1.416 -0.351 RESID 133 (W): 2.701 ----- -0.561 -1.035 0.164 0.258 RESID 134 (I): -0.647 ----- -0.060 -0.840 -0.590 0.447 RESID 135 (I): 1.529 ----- 0.359 0.337 -1.087 0.552 RESID 136 (L): 1.978 ----- 1.505 0.623 -0.427 -0.091 RESID 137 (G): 1.380 ----- -0.809 -0.115 ----- 0.074 RESID 138 (L): 0.736 ----- 0.266 -0.255 -0.529 1.053 RESID 139 (N): 0.100 ----- 0.147 -0.244 -0.001 0.211 RESID 140 (K): -0.361 ----- -0.220 0.195 -0.814 -0.090 RESID 141 (I): 0.327 ----- -0.064 -0.453 -0.786 -0.124 RESID 142 (V): 0.696 ----- 2.057 -0.458 -0.684 0.249 RESID 143 (R): -0.293 ----- -0.478 -0.648 -1.230 -0.362 RESID 144 (M): 2.209 ----- ----- 0.517 -0.871 0.180 RESID 150 (I): ----- ----- -1.969 -9.986 ----- ----- RESID 151 (L): 2.978 ----- 1.813 0.580 -1.794 0.166 RESID 152 (D): 0.285 ----- ----- 1.357 -3.947 0.087 RESID 154 (R): ----- ----- 0.568 0.170 -1.463 ----- RESID 155 (Q): 1.769 ----- 2.062 -0.503 -3.041 -0.049 RESID 156 (G): 4.331 ----- -1.563 1.581 ----- 1.268 RESID 157 (P): ----- ----- -0.177 0.557 ----- ----- RESID 158 (K): -0.055 ----- -0.086 -1.523 -1.516 0.488 RESID 159 (E): 3.959 ----- -0.288 -0.446 0.734 -0.613 RESID 160 (P): ----- ----- 0.465 -0.185 -0.570 ----- RESID 161 (F): 3.360 ----- -0.113 0.151 -1.335 0.201 RESID 162 (R): -1.536 ----- 0.175 0.175 -0.019 0.470 RESID 163 (D): -1.466 ----- 0.144 -0.266 -1.267 -0.851 RESID 164 (Y): 2.413 ----- -0.887 -2.286 -0.732 -0.164 RESID 165 (V): 1.340 ----- -0.061 -0.696 -0.533 0.231 RESID 166 (D): -1.023 ----- -0.041 -0.072 0.274 -0.319 RESID 167 (R): -0.337 ----- 0.468 0.051 -0.970 -0.182 RESID 168 (F): 3.153 ----- ----- 0.052 ----- 0.380 RESID 193 (N): ----- ----- 1.116 -1.044 -2.821 ----- RESID 194 (A): 2.426 ----- -0.532 -0.663 -1.755 -0.289 RESID 195 (N): 1.772 ----- -2.335 -0.780 -2.447 0.742 RESID 196 (P): ----- ----- 0.833 0.060 -0.581 ----- RESID 197 (D): -1.406 ----- 0.578 0.290 -0.055 -0.997 RESID 198 (C): -2.879 ----- 0.343 1.623 -0.964 -0.717 RESID 199 (K): 0.830 ----- -0.233 0.786 -0.957 0.905 RESID 200 (T): -1.938 ----- 0.038 0.125 -0.436 -0.047 RESID 201 (I): 1.939 ----- 0.523 -0.241 -0.546 -0.394 RESID 202 (L): -1.421 ----- 1.589 -0.709 -0.402 -0.065 RESID 203 (K): 1.575 ----- 1.130 0.256 -1.923 -0.030 RESID 204 (A): -0.245 ----- 1.189 1.116 -1.893 -0.290 RESID 205 (L): -1.517 ----- 0.666 1.859 -1.438 0.169 RESID 206 (G): -2.468 ----- -3.297 -0.206 ----- -1.041 RESID 207 (P): ----- ----- 0.616 -0.912 -1.159 ----- RESID 208 (G): 3.311 ----- 1.038 0.457 ----- 0.395 RESID 209 (A): -2.681 ----- 0.045 -0.370 -0.621 -0.654 RESID 210 (T): -1.847 ----- -0.465 -0.996 0.073 0.370 RESID 211 (L): 1.106 ----- 0.400 -0.477 -1.149 0.254 RESID 212 (E): -2.201 ----- 0.862 0.111 -0.973 -0.230 RESID 213 (E): 0.950 ----- 1.302 -0.295 -0.795 0.155 RESID 214 (M): 1.364 ----- -0.973 0.114 -0.444 0.018 RESID 215 (M): -2.322 ----- 1.529 0.452 -0.343 0.341 RESID 216 (T): 1.986 ----- -0.208 -0.172 -0.658 0.272 RESID 217 (A): -1.174 ----- 1.166 0.071 -0.525 -0.173 RESID 218 (C): -4.611 ----- 1.727 1.648 -0.834 -0.355 RESID 219 (Q): 1.004 ----- 0.066 1.059 -0.416 0.068 RESID 220 (G): -2.753 ----- 0.503 -0.380 ----- -0.072 DATA CS_STAT_INFO N RMS: 2.422 ppm Count: 168 Average Difference: 0.068 +/- 2.428 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.025 ppm Count: 179 Average Difference: -0.092 +/- 1.024 ppm DATA CS_STAT_INFO CA RMS: 1.236 ppm Count: 188 Average Difference: 0.333 +/- 1.193 ppm DATA CS_STAT_INFO CB RMS: 1.285 ppm Count: 164 Average Difference: 0.958 +/- 0.860 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 168 Average Difference: 0.001 +/- 0.456 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 116.907 4.890 RESID 2 (I): C 175.076 175.076 174.619 0.457 RESID 2 (I): CA 60.065 60.065 59.654 0.411 RESID 2 (I): CB 36.922 36.922 41.115 -4.193 RESID 2 (I): H 8.833 8.833 7.917 0.916 RESID 3 (V): N 123.386 123.386 123.659 -0.273 RESID 3 (V): C 173.600 173.600 173.934 -0.334 RESID 3 (V): CA 58.889 58.889 60.420 -1.531 RESID 3 (V): CB 34.329 34.329 36.443 -2.114 RESID 3 (V): H 8.866 8.866 9.028 -0.162 RESID 4 (Q): N 122.509 122.509 121.220 1.289 RESID 4 (Q): C 176.878 176.878 175.577 1.301 RESID 4 (Q): CA 54.598 54.598 54.176 0.422 RESID 4 (Q): CB 29.830 29.830 29.963 -0.133 RESID 4 (Q): H 8.295 8.295 8.458 -0.163 RESID 5 (N): N 124.919 124.919 121.568 3.351 RESID 5 (N): C 177.265 177.265 176.916 0.349 RESID 5 (N): CA 50.735 50.735 52.895 -2.160 RESID 5 (N): CB 38.044 38.044 39.053 -1.009 RESID 5 (N): H 8.826 8.826 8.934 -0.108 RESID 6 (L): N 119.054 119.054 122.563 -3.509 RESID 6 (L): C 178.117 178.117 177.634 0.483 RESID 6 (L): CA 57.091 57.091 57.272 -0.181 RESID 6 (L): CB 40.486 40.486 40.697 -0.211 RESID 6 (L): H 8.122 8.122 8.690 -0.568 RESID 7 (Q): N 116.418 116.418 116.855 -0.437 RESID 7 (Q): C 176.219 176.219 176.436 -0.217 RESID 7 (Q): CA 55.744 55.744 55.467 0.277 RESID 7 (Q): CB 27.704 27.704 28.410 -0.706 RESID 7 (Q): H 7.508 7.508 8.063 -0.555 RESID 8 (G): N 108.195 108.195 106.003 2.192 RESID 8 (G): C 174.173 174.173 174.040 0.133 RESID 8 (G): CA 44.989 44.989 45.119 -0.130 RESID 8 (G): H 8.030 8.030 7.585 0.445 RESID 9 (Q): N 120.479 120.479 119.241 1.238 RESID 9 (Q): C 175.131 175.131 175.532 -0.401 RESID 9 (Q): CA 53.889 53.889 55.103 -1.214 RESID 9 (Q): CB 28.735 28.735 29.250 -0.515 RESID 9 (Q): H 7.856 7.856 8.013 -0.157 RESID 10 (M): N 121.290 121.290 122.677 -1.387 RESID 10 (M): C 175.928 175.928 176.202 -0.274 RESID 10 (M): CA 53.759 53.759 54.613 -0.854 RESID 10 (M): CB 30.347 30.347 31.345 -0.998 RESID 10 (M): H 8.403 8.403 8.628 -0.225 RESID 11 (V): N 120.364 120.364 121.285 -0.921 RESID 11 (V): C 174.208 174.208 174.286 -0.078 RESID 11 (V): CA 59.235 59.235 59.727 -0.492 RESID 11 (V): CB 34.606 34.606 35.373 -0.767 RESID 11 (V): H 9.036 9.036 8.853 0.183 RESID 12 (H): N 121.877 121.877 122.816 -0.939 RESID 12 (H): CA 56.827 56.827 56.240 0.587 RESID 12 (H): CB 31.713 31.713 30.553 1.160 RESID 12 (H): H 8.642 8.642 8.672 -0.030 RESID 13 (Q): N 126.102 126.102 126.374 -0.272 RESID 13 (Q): C 173.703 173.703 174.378 -0.675 RESID 13 (Q): CA 53.626 53.626 54.003 -0.377 RESID 13 (Q): CB 31.524 31.524 30.793 0.731 RESID 13 (Q): H 7.905 7.905 7.905 0.000 RESID 14 (A): N 125.798 125.798 127.196 -1.398 RESID 14 (A): C 178.115 178.115 177.782 0.333 RESID 14 (A): CA 51.739 51.739 52.365 -0.626 RESID 14 (A): CB 18.009 18.009 19.689 -1.680 RESID 14 (A): H 8.248 8.248 8.443 -0.195 RESID 15 (I): N 121.853 121.853 122.743 -0.890 RESID 15 (I): C 174.670 174.670 175.990 -1.320 RESID 15 (I): CA 61.604 61.604 61.542 0.062 RESID 15 (I): CB 37.613 37.613 39.175 -1.562 RESID 15 (I): H 8.207 8.207 8.251 -0.044 RESID 16 (S): N 123.681 123.681 123.948 -0.267 RESID 16 (S): C 174.298 174.298 174.111 0.187 RESID 16 (S): CA 55.823 55.823 56.559 -0.736 RESID 16 (S): CB 63.057 63.057 62.939 0.118 RESID 16 (S): H 8.391 8.391 8.425 -0.034 RESID 17 (P): C 178.827 178.827 178.244 0.583 RESID 17 (P): CA 65.038 65.038 65.280 -0.242 RESID 17 (P): CB 31.142 31.142 31.810 -0.668 RESID 18 (R): N 116.467 116.467 116.690 -0.223 RESID 18 (R): C 179.351 179.351 178.779 0.572 RESID 18 (R): CA 58.853 58.853 58.960 -0.107 RESID 18 (R): CB 28.926 28.926 29.551 -0.625 RESID 18 (R): H 7.914 7.914 8.623 -0.709 RESID 19 (T): N 119.838 119.838 118.477 1.361 RESID 19 (T): C 175.796 175.796 176.662 -0.866 RESID 19 (T): CA 65.919 65.919 66.796 -0.877 RESID 19 (T): CB 67.762 67.762 68.606 -0.844 RESID 19 (T): H 7.620 7.620 7.776 -0.156 RESID 20 (L): N 121.383 121.383 122.519 -1.136 RESID 20 (L): C 178.591 178.591 179.336 -0.745 RESID 20 (L): CA 57.802 57.802 58.277 -0.475 RESID 20 (L): CB 40.426 40.426 41.714 -1.288 RESID 20 (L): H 7.963 7.963 8.627 -0.664 RESID 21 (N): N 116.284 116.284 117.589 -1.305 RESID 21 (N): C 177.526 177.526 177.506 0.020 RESID 21 (N): CA 55.679 55.679 56.130 -0.451 RESID 21 (N): CB 37.657 37.657 38.302 -0.645 RESID 21 (N): H 8.518 8.518 8.287 0.231 RESID 22 (A): N 122.464 122.464 123.453 -0.989 RESID 22 (A): CA 54.486 54.486 55.200 -0.714 RESID 22 (A): CB 17.409 17.409 18.124 -0.715 RESID 22 (A): H 7.686 7.686 7.952 -0.266 RESID 23 (W): C 175.906 175.906 178.128 -2.222 RESID 23 (W): CA 58.118 58.118 60.122 -2.004 RESID 24 (V): N 118.364 118.364 119.503 -1.139 RESID 24 (V): C 178.306 178.306 177.540 0.766 RESID 24 (V): CA 66.121 66.121 65.749 0.372 RESID 24 (V): CB 30.675 30.675 31.542 -0.867 RESID 24 (V): H 8.211 8.211 8.208 0.003 RESID 25 (K): N 118.058 118.058 120.780 -2.722 RESID 25 (K): C 178.704 178.704 178.577 0.127 RESID 25 (K): CA 58.386 58.386 59.602 -1.216 RESID 25 (K): CB 30.792 30.792 32.282 -1.490 RESID 25 (K): H 7.664 7.664 7.559 0.105 RESID 26 (V): C 177.469 177.469 177.987 -0.518 RESID 26 (V): CA 65.601 65.601 66.940 -1.339 RESID 27 (V): N 120.450 120.450 119.006 1.444 RESID 27 (V): C 179.017 179.017 177.456 1.561 RESID 27 (V): CA 65.332 65.332 66.394 -1.062 RESID 27 (V): H 7.267 7.267 7.308 -0.041 RESID 28 (E): N 120.013 120.013 118.851 1.162 RESID 28 (E): C 178.548 178.548 179.057 -0.509 RESID 28 (E): CA 58.829 58.829 59.367 -0.538 RESID 28 (E): CB 28.996 28.996 29.479 -0.482 RESID 28 (E): H 8.152 8.152 7.524 0.628 RESID 29 (E): N 116.341 116.341 118.329 -1.988 RESID 29 (E): C 178.425 178.425 178.689 -0.264 RESID 29 (E): CA 58.074 58.074 58.034 0.040 RESID 29 (E): CB 29.963 29.963 30.466 -0.503 RESID 29 (E): H 8.016 8.016 8.026 -0.010 RESID 30 (K): N 115.917 115.917 119.482 -3.565 RESID 30 (K): C 176.723 176.723 175.647 1.076 RESID 30 (K): CA 54.979 54.979 54.070 0.909 RESID 30 (K): CB 31.428 31.428 29.909 1.519 RESID 30 (K): H 8.305 8.305 8.250 0.055 RESID 31 (A): N 123.568 123.568 123.309 0.259 RESID 31 (A): C 174.002 174.002 176.577 -2.575 RESID 31 (A): CA 52.659 52.659 54.368 -1.709 RESID 31 (A): CB 16.561 16.561 18.415 -1.854 RESID 31 (A): H 7.776 7.776 7.250 0.526 RESID 32 (F): N 113.734 113.734 117.031 -3.297 RESID 32 (F): C 174.655 174.655 174.354 0.301 RESID 32 (F): CA 57.609 57.609 55.753 1.856 RESID 32 (F): CB 36.684 36.684 37.706 -1.022 RESID 32 (F): H 7.165 7.165 7.914 -0.749 RESID 33 (S): N 114.771 114.771 118.854 -4.083 RESID 33 (S): C 173.330 173.330 174.153 -0.823 RESID 33 (S): CA 56.575 56.575 58.012 -1.437 RESID 33 (S): CB 62.710 62.710 63.160 -0.450 RESID 33 (S): H 7.103 7.103 7.509 -0.406 RESID 34 (P): C 178.587 178.587 178.472 0.115 RESID 34 (P): CA 65.758 65.758 65.310 0.448 RESID 34 (P): CB 30.853 30.853 31.803 -0.950 RESID 35 (E): N 116.146 116.146 117.088 -0.942 RESID 35 (E): C 177.344 177.344 178.524 -1.180 RESID 35 (E): CA 58.325 58.325 58.950 -0.625 RESID 35 (E): CB 28.896 28.896 28.974 -0.078 RESID 35 (E): H 8.524 8.524 8.703 -0.179 RESID 36 (V): N 117.234 117.234 119.793 -2.559 RESID 36 (V): C 176.812 176.812 177.084 -0.272 RESID 36 (V): CA 64.662 64.662 65.832 -1.170 RESID 36 (V): CB 30.815 30.815 31.873 -1.058 RESID 36 (V): H 8.182 8.182 7.889 0.293 RESID 37 (I): N 119.576 119.576 120.609 -1.033 RESID 37 (I): C 175.364 175.364 174.887 0.477 RESID 37 (I): CA 67.294 67.294 67.162 0.132 RESID 37 (I): CB 34.073 34.073 35.535 -1.462 RESID 37 (I): H 7.438 7.438 7.565 -0.127 RESID 38 (P): C 180.208 180.208 178.849 1.359 RESID 38 (P): CA 64.949 64.949 66.026 -1.077 RESID 38 (P): CB 29.647 29.647 31.398 -1.751 RESID 39 (M): N 116.366 116.366 117.183 -0.817 RESID 39 (M): C 177.328 177.328 178.416 -1.088 RESID 39 (M): CA 57.774 57.774 57.716 0.058 RESID 39 (M): CB 31.107 31.107 31.810 -0.703 RESID 39 (M): H 7.018 7.018 7.601 -0.583 RESID 40 (F): N 120.980 120.980 121.071 -0.091 RESID 40 (F): C 178.739 178.739 177.441 1.298 RESID 40 (F): CA 61.458 61.458 61.460 -0.002 RESID 40 (F): CB 37.615 37.615 38.903 -1.288 RESID 40 (F): H 8.748 8.748 8.935 -0.187 RESID 41 (S): N 114.837 114.837 114.888 -0.051 RESID 41 (S): C 175.784 175.784 176.752 -0.968 RESID 41 (S): CA 61.979 61.979 61.234 0.745 RESID 41 (S): H 8.327 8.327 8.033 0.294 RESID 42 (A): N 122.409 122.409 124.728 -2.319 RESID 42 (A): C 180.423 180.423 180.271 0.152 RESID 42 (A): CA 54.191 54.191 54.727 -0.536 RESID 42 (A): CB 17.418 17.418 18.547 -1.129 RESID 42 (A): H 7.703 7.703 7.586 0.117 RESID 43 (L): C 176.663 176.663 178.381 -1.718 RESID 43 (L): CA 55.701 55.701 57.046 -1.345 RESID 44 (S): N 109.630 109.630 112.504 -2.874 RESID 44 (S): C 174.789 174.789 173.448 1.341 RESID 44 (S): CA 57.060 57.060 58.103 -1.043 RESID 44 (S): CB 62.801 62.801 62.835 -0.034 RESID 44 (S): H 7.083 7.083 7.503 -0.420 RESID 45 (E): N 125.573 125.573 122.221 3.352 RESID 45 (E): C 178.209 178.209 176.976 1.233 RESID 45 (E): CA 57.828 57.828 57.851 -0.023 RESID 45 (E): CB 28.286 28.286 29.621 -1.335 RESID 45 (E): H 7.005 7.005 6.951 0.054 RESID 46 (G): N 115.883 115.883 111.525 4.358 RESID 46 (G): C 174.335 174.335 174.018 0.317 RESID 46 (G): CA 45.438 45.438 45.045 0.393 RESID 46 (G): H 9.218 9.218 8.367 0.851 RESID 47 (A): N 120.289 120.289 124.751 -4.462 RESID 47 (A): C 178.457 178.457 177.196 1.261 RESID 47 (A): CA 52.699 52.699 52.177 0.522 RESID 47 (A): CB 19.300 19.300 19.385 -0.085 RESID 47 (A): H 7.425 7.425 7.504 -0.079 RESID 48 (T): N 109.456 109.456 116.398 -6.942 RESID 48 (T): C 174.625 174.625 174.584 0.041 RESID 48 (T): CA 59.497 59.497 60.445 -0.948 RESID 48 (T): CB 68.913 68.913 68.398 0.515 RESID 48 (T): H 8.714 8.714 8.282 0.432 RESID 49 (P): C 176.943 176.943 178.419 -1.476 RESID 49 (P): CA 66.751 66.751 66.350 0.401 RESID 49 (P): CB 29.736 29.736 31.660 -1.924 RESID 50 (Q): N 116.430 116.430 117.561 -1.131 RESID 50 (Q): C 178.919 178.919 177.730 1.189 RESID 50 (Q): CA 59.693 59.693 58.974 0.719 RESID 50 (Q): CB 28.084 28.084 27.865 0.219 RESID 50 (Q): H 8.343 8.343 8.373 -0.030 RESID 51 (D): N 120.777 120.777 120.641 0.136 RESID 51 (D): C 178.224 178.224 179.053 -0.829 RESID 51 (D): CA 57.243 57.243 57.562 -0.320 RESID 51 (D): CB 40.659 40.659 40.634 0.025 RESID 51 (D): H 7.911 7.911 7.724 0.187 RESID 52 (L): N 120.348 120.348 119.977 0.371 RESID 52 (L): C 178.982 178.982 178.795 0.187 RESID 52 (L): CA 57.719 57.719 58.206 -0.487 RESID 52 (L): CB 39.370 39.370 41.903 -2.533 RESID 52 (L): H 8.047 8.047 8.360 -0.313 RESID 53 (N): N 118.184 118.184 117.272 0.912 RESID 53 (N): C 178.149 178.149 177.400 0.749 RESID 53 (N): CA 56.040 56.040 56.599 -0.558 RESID 53 (N): CB 36.716 36.716 38.869 -2.153 RESID 53 (N): H 8.598 8.598 8.390 0.208 RESID 54 (T): N 120.221 120.221 118.032 2.189 RESID 54 (T): C 177.093 177.093 176.890 0.203 RESID 54 (T): CA 66.747 66.747 66.748 -0.001 RESID 54 (T): CB 67.605 67.605 68.605 -1.000 RESID 54 (T): H 8.376 8.376 8.074 0.302 RESID 55 (M): N 120.351 120.351 119.871 0.480 RESID 55 (M): C 179.471 179.471 178.900 0.571 RESID 55 (M): CA 59.922 59.922 57.709 2.213 RESID 55 (M): CB 32.091 32.091 31.784 0.307 RESID 55 (M): H 7.899 7.899 7.957 -0.058 RESID 56 (L): N 121.056 121.056 119.726 1.330 RESID 56 (L): C 178.977 178.977 179.525 -0.548 RESID 56 (L): CA 57.792 57.792 57.394 0.398 RESID 56 (L): CB 40.223 40.223 41.404 -1.181 RESID 56 (L): H 8.531 8.531 8.047 0.484 RESID 57 (N): N 116.462 116.462 118.348 -1.886 RESID 57 (N): C 177.102 177.102 177.966 -0.864 RESID 57 (N): CA 54.773 54.773 56.212 -1.439 RESID 57 (N): CB 37.592 37.592 38.568 -0.976 RESID 57 (N): H 8.376 8.376 8.619 -0.243 RESID 58 (T): N 111.759 111.759 116.146 -4.387 RESID 58 (T): C 174.958 174.958 175.562 -0.604 RESID 58 (T): CA 63.640 63.640 65.958 -2.318 RESID 58 (T): CB 69.069 69.069 69.333 -0.264 RESID 58 (T): H 7.485 7.485 7.767 -0.282 RESID 59 (V): N 120.111 120.111 114.983 5.128 RESID 59 (V): C 175.994 175.994 176.320 -0.326 RESID 59 (V): CA 62.564 62.564 60.271 2.293 RESID 59 (V): CB 30.523 30.523 31.656 -1.133 RESID 59 (V): H 7.304 7.304 7.531 -0.227 RESID 60 (G): N 113.268 113.268 110.656 2.612 RESID 60 (G): C 174.472 174.472 175.296 -0.824 RESID 60 (G): CA 44.892 44.892 47.235 -2.343 RESID 60 (G): H 8.192 8.192 7.535 0.657 RESID 61 (G): N 108.982 108.982 107.932 1.050 RESID 61 (G): C 173.931 173.931 175.337 -1.406 RESID 61 (G): CA 44.891 44.891 45.861 -0.970 RESID 61 (G): H 8.208 8.208 8.269 -0.061 RESID 62 (H): N 119.366 119.366 122.339 -2.973 RESID 62 (H): CA 55.375 55.375 55.893 -0.518 RESID 62 (H): CB 28.338 28.338 27.986 0.352 RESID 62 (H): H 8.250 8.250 7.671 0.579 RESID 63 (Q): N 120.109 120.109 124.268 -4.159 RESID 63 (Q): C 178.616 178.616 177.549 1.067 RESID 63 (Q): CA 60.120 60.120 59.687 0.433 RESID 63 (Q): CB 27.520 27.520 28.897 -1.377 RESID 63 (Q): H 8.314 8.314 7.946 0.368 RESID 64 (A): N 122.074 122.074 121.870 0.204 RESID 64 (A): C 180.645 180.645 178.840 1.805 RESID 64 (A): CA 54.781 54.781 54.846 -0.066 RESID 64 (A): CB 16.830 16.830 17.965 -1.135 RESID 64 (A): H 8.641 8.641 8.506 0.135 RESID 65 (A): N 122.037 122.037 120.385 1.652 RESID 65 (A): C 179.165 179.165 178.908 0.257 RESID 65 (A): CA 54.300 54.300 54.834 -0.534 RESID 65 (A): CB 17.403 17.403 18.374 -0.971 RESID 65 (A): H 7.947 7.947 8.027 -0.080 RESID 66 (M): N 115.905 115.905 118.801 -2.896 RESID 66 (M): C 179.427 179.427 178.274 1.153 RESID 66 (M): CA 56.210 56.210 58.027 -1.817 RESID 66 (M): CB 29.680 29.680 31.918 -2.238 RESID 66 (M): H 8.328 8.328 8.512 -0.184 RESID 67 (Q): N 120.620 120.620 119.658 0.962 RESID 67 (Q): C 178.381 178.381 178.426 -0.045 RESID 67 (Q): CA 58.494 58.494 58.801 -0.307 RESID 67 (Q): CB 26.902 26.902 28.195 -1.293 RESID 67 (Q): H 8.177 8.177 8.190 -0.013 RESID 68 (M): N 119.708 119.708 118.689 1.019 RESID 68 (M): C 179.669 179.669 178.721 0.948 RESID 68 (M): CA 58.422 58.422 57.867 0.555 RESID 68 (M): CB 31.717 31.717 31.905 -0.188 RESID 68 (M): H 7.565 7.565 7.684 -0.119 RESID 69 (L): N 123.233 123.233 121.160 2.073 RESID 69 (L): C 178.454 178.454 178.315 0.139 RESID 69 (L): CA 58.509 58.509 58.638 -0.129 RESID 69 (L): CB 40.712 40.712 41.575 -0.863 RESID 69 (L): H 8.292 8.292 8.451 -0.159 RESID 70 (K): N 119.545 119.545 120.147 -0.602 RESID 70 (K): C 178.891 178.891 178.523 0.368 RESID 70 (K): CA 59.369 59.369 60.358 -0.989 RESID 70 (K): CB 30.800 30.800 32.190 -1.390 RESID 70 (K): H 8.309 8.309 8.312 -0.003 RESID 71 (E): N 119.052 119.052 118.322 0.730 RESID 71 (E): C 179.463 179.463 179.054 0.409 RESID 71 (E): CA 59.085 59.085 59.489 -0.404 RESID 71 (E): CB 28.395 28.395 29.387 -0.992 RESID 71 (E): H 8.167 8.167 7.869 0.298 RESID 72 (T): N 117.959 117.959 117.575 0.384 RESID 72 (T): C 175.916 175.916 176.647 -0.731 RESID 72 (T): CA 66.929 66.929 67.009 -0.080 RESID 72 (T): CB 68.245 68.245 68.772 -0.527 RESID 72 (T): H 7.798 7.798 7.735 0.063 RESID 73 (I): N 122.304 122.304 121.857 0.447 RESID 73 (I): C 176.862 176.862 177.556 -0.694 RESID 73 (I): CA 65.578 65.578 65.581 -0.003 RESID 73 (I): CB 37.005 37.005 37.921 -0.916 RESID 73 (I): H 8.264 8.264 8.508 -0.244 RESID 74 (N): N 116.969 116.969 117.659 -0.690 RESID 74 (N): C 178.642 178.642 177.298 1.344 RESID 74 (N): CA 55.608 55.608 56.499 -0.891 RESID 74 (N): CB 36.993 36.993 38.352 -1.359 RESID 74 (N): H 8.168 8.168 8.514 -0.346 RESID 75 (E): N 122.119 122.119 120.119 2.000 RESID 75 (E): C 179.549 179.549 178.746 0.803 RESID 75 (E): CA 58.922 58.922 59.646 -0.724 RESID 75 (E): CB 28.408 28.408 29.587 -1.179 RESID 75 (E): H 7.917 7.917 7.886 0.031 RESID 76 (E): N 120.864 120.864 119.053 1.811 RESID 76 (E): C 179.419 179.419 178.542 0.877 RESID 76 (E): CA 57.666 57.666 58.308 -0.642 RESID 76 (E): CB 26.090 26.090 28.320 -2.229 RESID 76 (E): H 8.093 8.093 8.085 0.008 RESID 77 (A): N 124.313 124.313 121.293 3.020 RESID 77 (A): C 178.886 178.886 179.582 -0.696 RESID 77 (A): CA 54.409 54.409 54.864 -0.455 RESID 77 (A): CB 16.646 16.646 17.979 -1.333 RESID 77 (A): H 8.252 8.252 7.928 0.324 RESID 78 (A): N 119.677 119.677 120.496 -0.819 RESID 78 (A): C 181.363 181.363 179.245 2.118 RESID 78 (A): CA 54.216 54.216 55.051 -0.835 RESID 78 (A): CB 16.780 16.780 18.199 -1.419 RESID 78 (A): H 7.448 7.448 7.688 -0.240 RESID 79 (E): N 121.439 121.439 119.711 1.728 RESID 79 (E): C 178.435 178.435 178.363 0.072 RESID 79 (E): CA 58.108 58.108 58.844 -0.736 RESID 79 (E): CB 28.086 28.086 29.765 -1.679 RESID 79 (E): H 7.703 7.703 7.589 0.114 RESID 80 (W): N 121.542 121.542 122.252 -0.710 RESID 80 (W): C 179.638 179.638 178.250 1.388 RESID 80 (W): CA 61.332 61.332 60.947 0.385 RESID 80 (W): CB 28.839 28.839 29.825 -0.986 RESID 80 (W): H 8.403 8.403 8.785 -0.382 RESID 81 (D): N 120.032 120.032 118.783 1.249 RESID 81 (D): C 178.560 178.560 178.212 0.348 RESID 81 (D): CA 57.136 57.136 56.880 0.256 RESID 81 (D): CB 38.998 38.998 40.554 -1.556 RESID 81 (D): H 8.160 8.160 8.201 -0.041 RESID 82 (R): N 121.010 121.010 119.310 1.700 RESID 82 (R): C 178.218 178.218 178.365 -0.147 RESID 82 (R): CA 58.773 58.773 57.871 0.902 RESID 82 (R): CB 29.634 29.634 29.873 -0.239 RESID 82 (R): H 7.773 7.773 7.381 0.392 RESID 83 (L): N 117.073 117.073 117.977 -0.904 RESID 83 (L): C 176.303 176.303 177.406 -1.103 RESID 83 (L): CA 54.728 54.728 56.015 -1.287 RESID 83 (L): CB 41.595 41.595 42.499 -0.904 RESID 83 (L): H 7.524 7.524 7.800 -0.276 RESID 84 (H): N 117.332 117.332 115.569 1.763 RESID 84 (H): CA 52.667 52.667 52.707 -0.040 RESID 84 (H): CB 26.492 26.492 29.276 -2.784 RESID 84 (H): H 7.605 7.605 7.820 -0.215 RESID 85 (P): C 177.121 177.121 176.597 0.524 RESID 85 (P): CA 62.693 62.693 62.785 -0.092 RESID 85 (P): CB 30.970 30.970 32.350 -1.380 RESID 86 (V): N 121.026 121.026 122.664 -1.638 RESID 86 (V): C 176.285 176.285 175.636 0.649 RESID 86 (V): CA 61.702 61.702 62.763 -1.061 RESID 86 (V): CB 31.980 31.980 32.460 -0.480 RESID 86 (V): H 8.128 8.128 8.352 -0.224 RESID 87 (H): N 125.331 125.331 127.765 -2.434 RESID 87 (H): CA 55.413 55.413 55.268 0.145 RESID 87 (H): CB 29.192 29.192 31.175 -1.983 RESID 87 (H): H 8.764 8.764 8.773 -0.009 RESID 88 (A): N 127.669 127.669 129.300 -1.631 RESID 88 (A): C 177.486 177.486 178.033 -0.547 RESID 88 (A): CA 51.838 51.838 52.403 -0.565 RESID 88 (A): CB 18.382 18.382 19.412 -1.030 RESID 88 (A): H 8.390 8.390 8.750 -0.360 RESID 89 (G): N 109.329 109.329 108.782 0.547 RESID 89 (G): C 171.236 171.236 172.777 -1.541 RESID 89 (G): CA 43.948 43.948 44.242 -0.293 RESID 89 (G): H 7.941 7.941 8.204 -0.263 RESID 90 (P): C 176.958 176.958 176.069 0.889 RESID 90 (P): CA 62.511 62.511 62.737 -0.226 RESID 90 (P): CB 31.228 31.228 32.403 -1.175 RESID 91 (I): N 122.182 122.182 116.466 5.716 RESID 91 (I): C 175.783 175.783 175.749 0.034 RESID 91 (I): CA 59.715 59.715 59.898 -0.183 RESID 91 (I): CB 37.690 37.690 38.998 -1.308 RESID 91 (I): H 8.241 8.241 7.979 0.262 RESID 92 (A): N 130.752 130.752 129.532 1.220 RESID 92 (A): C 175.049 175.049 177.377 -2.328 RESID 92 (A): CA 50.053 50.053 50.544 -0.491 RESID 92 (A): CB 17.025 17.025 18.287 -1.262 RESID 92 (A): H 8.263 8.263 8.361 -0.098 RESID 93 (P): C 178.175 178.175 177.218 0.957 RESID 93 (P): CA 63.531 63.531 64.532 -1.001 RESID 93 (P): CB 30.598 30.598 31.828 -1.230 RESID 94 (G): N 112.274 112.274 104.366 7.908 RESID 94 (G): C 174.269 174.269 173.672 0.597 RESID 94 (G): CA 44.950 44.950 44.875 0.075 RESID 94 (G): H 8.613 8.613 8.205 0.408 RESID 95 (Q): N 120.049 120.049 118.734 1.315 RESID 95 (Q): C 175.195 175.195 174.901 0.294 RESID 95 (Q): CA 54.181 54.181 54.730 -0.549 RESID 95 (Q): CB 28.964 28.964 31.192 -2.228 RESID 95 (Q): H 7.788 7.788 7.858 -0.070 RESID 96 (M): N 121.542 121.542 120.797 0.745 RESID 96 (M): C 176.075 176.075 175.325 0.750 RESID 96 (M): CA 54.302 54.302 53.380 0.922 RESID 96 (M): CB 33.487 33.487 34.876 -1.389 RESID 96 (M): H 8.414 8.414 8.323 0.091 RESID 97 (R): N 123.895 123.895 126.444 -2.549 RESID 97 (R): C 174.886 174.886 175.729 -0.843 RESID 97 (R): CA 54.851 54.851 56.586 -1.735 RESID 97 (R): CB 29.102 29.102 31.569 -2.467 RESID 97 (R): H 8.668 8.668 8.552 0.116 RESID 98 (E): N 123.454 123.454 125.077 -1.623 RESID 98 (E): C 174.698 174.698 174.835 -0.137 RESID 98 (E): CA 53.934 53.934 53.956 -0.022 RESID 98 (E): CB 28.870 28.870 29.487 -0.617 RESID 98 (E): H 8.640 8.640 8.778 -0.138 RESID 99 (P): C 177.310 177.310 176.662 0.648 RESID 99 (P): CA 62.255 62.255 62.146 0.109 RESID 100 (R): N 122.249 122.249 120.431 1.818 RESID 100 (R): C 178.541 178.541 178.528 0.013 RESID 100 (R): CA 52.791 52.791 53.915 -1.124 RESID 100 (R): CB 29.651 29.651 31.267 -1.616 RESID 100 (R): H 9.705 9.705 8.553 1.152 RESID 101 (G): N 117.171 117.171 109.019 8.152 RESID 101 (G): C 176.082 176.082 176.034 0.048 RESID 101 (G): CA 47.978 47.978 47.401 0.577 RESID 101 (G): H 11.576 11.576 9.126 2.450 RESID 102 (S): N 115.107 115.107 115.529 -0.422 RESID 102 (S): C 176.928 176.928 175.809 1.119 RESID 102 (S): CA 60.505 60.505 61.000 -0.495 RESID 102 (S): CB 61.273 61.273 62.315 -1.042 RESID 102 (S): H 9.200 9.200 8.421 0.779 RESID 103 (D): N 123.327 123.327 123.818 -0.491 RESID 103 (D): C 179.792 179.792 178.074 1.718 RESID 103 (D): CA 56.436 56.436 57.026 -0.590 RESID 103 (D): CB 40.660 40.660 40.409 0.251 RESID 103 (D): H 7.313 7.313 7.374 -0.061 RESID 104 (I): N 126.089 126.089 119.076 7.013 RESID 104 (I): C 172.708 172.708 176.563 -3.855 RESID 104 (I): CA 65.268 65.268 64.064 1.204 RESID 104 (I): CB 35.733 35.733 37.501 -1.768 RESID 104 (I): H 7.376 7.376 7.507 -0.131 RESID 105 (A): N 112.574 112.574 118.385 -5.811 RESID 105 (A): C 177.245 177.245 177.087 0.158 RESID 105 (A): CA 50.158 50.158 51.668 -1.510 RESID 105 (A): CB 17.583 17.583 19.265 -1.682 RESID 105 (A): H 6.905 6.905 7.624 -0.719 RESID 106 (G): N 102.545 102.545 105.719 -3.174 RESID 106 (G): C 173.806 173.806 175.482 -1.676 RESID 106 (G): CA 44.935 44.935 46.114 -1.179 RESID 106 (G): H 6.901 6.901 7.414 -0.513 RESID 107 (T): N 113.545 113.545 115.423 -1.878 RESID 107 (T): C 176.994 176.994 175.834 1.160 RESID 107 (T): CA 63.491 63.491 65.201 -1.710 RESID 107 (T): CB 68.163 68.163 68.892 -0.729 RESID 107 (T): H 8.167 8.167 7.849 0.318 RESID 108 (T): N 106.587 106.587 112.202 -5.615 RESID 108 (T): C 173.286 173.286 174.176 -0.890 RESID 108 (T): CA 60.644 60.644 61.545 -0.901 RESID 108 (T): CB 68.841 68.841 69.910 -1.069 RESID 108 (T): H 7.078 7.078 7.659 -0.581 RESID 109 (S): N 112.545 112.545 117.012 -4.467 RESID 109 (S): C 174.072 174.072 173.638 0.434 RESID 109 (S): CA 53.759 53.759 57.021 -3.262 RESID 109 (S): CB 65.925 65.925 65.611 0.315 RESID 109 (S): H 7.063 7.063 7.753 -0.690 RESID 110 (T): N 113.000 113.000 115.136 -2.136 RESID 110 (T): C 175.876 175.876 175.548 0.328 RESID 110 (T): CA 59.109 59.109 60.310 -1.202 RESID 110 (T): CB 70.769 70.769 70.037 0.732 RESID 110 (T): H 8.787 8.787 8.319 0.468 RESID 111 (L): N 122.955 122.955 123.496 -0.541 RESID 111 (L): C 178.190 178.190 178.373 -0.183 RESID 111 (L): CA 57.509 57.509 58.700 -1.191 RESID 111 (L): CB 39.984 39.984 41.333 -1.349 RESID 111 (L): H 8.744 8.744 8.551 0.193 RESID 112 (Q): N 116.038 116.038 117.116 -1.078 RESID 112 (Q): C 179.694 179.694 178.522 1.172 RESID 112 (Q): CA 59.104 59.104 59.577 -0.473 RESID 112 (Q): CB 26.831 26.831 27.823 -0.992 RESID 112 (Q): H 8.087 8.087 8.822 -0.735 RESID 113 (E): N 121.141 121.141 119.929 1.212 RESID 113 (E): C 177.739 177.739 179.052 -1.313 RESID 113 (E): CA 58.363 58.363 59.094 -0.731 RESID 113 (E): CB 28.268 28.268 29.144 -0.876 RESID 113 (E): H 7.597 7.597 7.676 -0.079 RESID 114 (Q): N 118.191 118.191 119.382 -1.191 RESID 114 (Q): C 178.242 178.242 178.684 -0.442 RESID 114 (Q): CA 59.584 59.584 59.477 0.107 RESID 114 (Q): CB 26.944 26.944 28.991 -2.047 RESID 114 (Q): H 7.939 7.939 8.188 -0.249 RESID 115 (I): N 118.450 118.450 120.063 -1.613 RESID 115 (I): C 179.560 179.560 178.162 1.398 RESID 115 (I): CA 65.128 65.128 64.997 0.131 RESID 115 (I): CB 37.374 37.374 37.741 -0.367 RESID 115 (I): H 8.568 8.568 8.674 -0.106 RESID 116 (G): N 111.333 111.333 108.230 3.103 RESID 116 (G): C 176.068 176.068 175.585 0.483 RESID 116 (G): CA 46.753 46.753 46.819 -0.066 RESID 116 (G): H 8.096 8.096 8.118 -0.022 RESID 117 (W): N 121.898 121.898 121.059 0.839 RESID 117 (W): C 178.922 178.922 178.201 0.721 RESID 117 (W): CA 61.621 61.621 58.753 2.868 RESID 117 (W): CB 26.857 26.857 29.483 -2.626 RESID 117 (W): H 8.209 8.209 7.824 0.385 RESID 118 (M): N 116.542 116.542 118.031 -1.489 RESID 118 (M): C 177.388 177.388 177.312 0.076 RESID 118 (M): CA 59.236 59.236 57.862 1.374 RESID 118 (M): CB 33.926 33.926 32.519 1.407 RESID 118 (M): H 8.444 8.444 8.367 0.077 RESID 119 (T): N 105.059 105.059 108.597 -3.538 RESID 119 (T): C 173.698 173.698 174.554 -0.856 RESID 119 (T): CA 60.733 60.733 61.532 -0.799 RESID 119 (T): CB 69.513 69.513 69.136 0.377 RESID 119 (T): H 7.846 7.846 7.811 0.035 RESID 120 (H): N 123.771 123.771 122.783 0.988 RESID 120 (H): CA 56.833 56.833 56.547 0.286 RESID 120 (H): CB 28.064 28.064 31.195 -3.131 RESID 120 (H): H 7.164 7.164 7.813 -0.649 RESID 121 (N): N 119.903 119.903 119.948 -0.045 RESID 121 (N): C 172.676 172.676 173.515 -0.839 RESID 121 (N): CA 48.856 48.856 50.368 -1.512 RESID 121 (N): CB 39.097 39.097 38.886 0.211 RESID 121 (N): H 7.343 7.343 7.424 -0.081 RESID 123 (P): C 177.534 177.534 176.049 1.485 RESID 123 (P): CA 63.741 63.741 63.299 0.442 RESID 123 (P): CB 31.775 31.775 32.281 -0.506 RESID 124 (I): N 122.849 122.849 122.063 0.786 RESID 124 (I): C 176.283 176.283 174.784 1.499 RESID 124 (I): CA 58.730 58.730 57.221 1.509 RESID 124 (I): CB 37.233 37.233 38.051 -0.818 RESID 124 (I): H 8.169 8.169 8.624 -0.455 RESID 125 (P): C 176.868 176.868 178.035 -1.167 RESID 125 (P): CA 62.385 62.385 62.202 0.183 RESID 125 (P): CB 27.782 27.782 29.525 -1.743 RESID 126 (V): N 116.294 116.294 116.932 -0.638 RESID 126 (V): C 176.590 176.590 177.012 -0.422 RESID 126 (V): CA 65.363 65.363 65.700 -0.337 RESID 126 (V): CB 29.835 29.835 30.910 -1.075 RESID 126 (V): H 8.970 8.970 8.077 0.893 RESID 127 (G): N 106.447 106.447 108.432 -1.985 RESID 127 (G): C 174.703 174.703 175.554 -0.851 RESID 127 (G): CA 46.749 46.749 47.242 -0.493 RESID 127 (G): H 7.652 7.652 8.632 -0.980 RESID 128 (E): N 121.623 121.623 122.122 -0.499 RESID 128 (E): C 179.564 179.564 178.935 0.629 RESID 128 (E): CA 57.803 57.803 59.122 -1.319 RESID 128 (E): CB 28.431 28.431 29.444 -1.013 RESID 128 (E): H 7.487 7.487 7.515 -0.028 RESID 129 (I): N 121.512 121.512 120.296 1.216 RESID 129 (I): C 176.160 176.160 177.243 -1.083 RESID 129 (I): CA 64.812 64.812 64.972 -0.160 RESID 129 (I): CB 37.048 37.048 37.467 -0.419 RESID 129 (I): H 7.989 7.989 8.000 -0.011 RESID 130 (Y): N 117.173 117.173 119.409 -2.236 RESID 130 (Y): C 178.253 178.253 177.082 1.171 RESID 130 (Y): CA 55.781 55.781 59.926 -4.145 RESID 130 (Y): CB 35.821 35.821 37.823 -2.002 RESID 130 (Y): H 7.165 7.165 7.628 -0.463 RESID 131 (K): N 116.783 116.783 119.220 -2.437 RESID 131 (K): C 177.704 177.704 178.864 -1.160 RESID 131 (K): CA 59.987 59.987 59.744 0.243 RESID 131 (K): CB 31.065 31.065 32.153 -1.088 RESID 131 (K): H 7.893 7.893 7.787 0.106 RESID 132 (R): N 118.109 118.109 118.615 -0.506 RESID 132 (R): C 179.163 179.163 178.970 0.193 RESID 132 (R): CA 59.443 59.443 59.106 0.337 RESID 132 (R): CB 28.311 28.311 29.498 -1.187 RESID 132 (R): H 7.444 7.444 7.849 -0.405 RESID 133 (W): N 122.208 122.208 119.782 2.426 RESID 133 (W): C 178.412 178.412 178.744 -0.332 RESID 133 (W): CA 57.982 57.982 58.824 -0.842 RESID 133 (W): CB 28.473 28.473 28.383 0.090 RESID 133 (W): H 7.848 7.848 7.626 0.222 RESID 134 (I): N 119.377 119.377 119.629 -0.252 RESID 134 (I): C 178.229 178.229 178.438 -0.209 RESID 134 (I): CA 64.967 64.967 63.559 1.408 RESID 134 (I): CB 36.899 36.899 36.594 0.305 RESID 134 (I): H 8.366 8.366 7.958 0.408 RESID 135 (I): N 121.583 121.583 120.050 1.533 RESID 135 (I): C 178.458 178.458 178.182 0.276 RESID 135 (I): CA 65.759 65.759 65.725 0.035 RESID 135 (I): CB 36.560 36.560 37.594 -1.034 RESID 135 (I): H 8.721 8.721 8.139 0.582 RESID 136 (L): N 122.910 122.910 119.844 3.066 RESID 136 (L): C 180.667 180.667 179.292 1.375 RESID 136 (L): CA 58.390 58.390 58.050 0.340 RESID 136 (L): CB 40.278 40.278 41.270 -0.992 RESID 136 (L): H 8.195 8.195 8.262 -0.067 RESID 137 (G): N 108.295 108.295 107.114 1.181 RESID 137 (G): C 175.559 175.559 176.066 -0.507 RESID 137 (G): CA 47.061 47.061 47.053 0.008 RESID 137 (G): H 8.105 8.105 7.964 0.141 RESID 138 (L): N 123.082 123.082 122.574 0.508 RESID 138 (L): C 178.850 178.850 178.681 0.169 RESID 138 (L): CA 57.568 57.568 57.773 -0.205 RESID 138 (L): CB 40.986 40.986 41.544 -0.558 RESID 138 (L): H 9.333 9.333 8.338 0.995 RESID 139 (N): N 117.938 117.938 117.658 0.280 RESID 139 (N): C 177.742 177.742 177.553 0.189 RESID 139 (N): CA 56.583 56.583 56.324 0.259 RESID 139 (N): CB 38.574 38.574 38.164 0.410 RESID 139 (N): H 8.607 8.607 8.346 0.261 RESID 140 (K): N 119.634 119.634 119.986 -0.352 RESID 140 (K): C 178.941 178.941 179.211 -0.270 RESID 140 (K): CA 59.532 59.532 59.496 0.036 RESID 140 (K): CB 31.590 31.590 32.426 -0.836 RESID 140 (K): H 7.489 7.489 7.579 -0.090 RESID 141 (I): N 120.495 120.495 119.993 0.502 RESID 141 (I): C 178.242 178.242 177.764 0.478 RESID 141 (I): CA 64.715 64.715 65.269 -0.555 RESID 141 (I): CB 37.361 37.361 37.924 -0.563 RESID 141 (I): H 7.820 7.820 7.902 -0.082 RESID 142 (V): N 118.963 118.963 118.161 0.802 RESID 142 (V): C 178.837 178.837 177.142 1.695 RESID 142 (V): CA 65.102 65.102 65.392 -0.291 RESID 142 (V): CB 30.802 30.802 31.471 -0.669 RESID 142 (V): H 8.420 8.420 8.151 0.269 RESID 143 (R): N 118.110 118.110 118.226 -0.116 RESID 143 (R): C 177.905 177.905 178.898 -0.993 RESID 143 (R): CA 58.020 58.020 58.699 -0.679 RESID 143 (R): CB 29.103 29.103 30.255 -1.152 RESID 143 (R): H 7.513 7.513 7.863 -0.350 RESID 144 (M): N 118.063 118.063 117.420 0.643 RESID 144 (M): CA 57.002 57.002 55.548 1.454 RESID 144 (M): CB 31.937 31.937 32.308 -0.371 RESID 144 (M): H 7.708 7.708 7.772 -0.064 RESID 150 (I): C 175.950 175.950 177.721 -1.771 RESID 150 (I): CA 54.937 54.937 63.302 -8.365 RESID 151 (L): N 121.739 121.739 120.294 1.445 RESID 151 (L): C 179.081 179.081 177.014 2.067 RESID 151 (L): CA 57.887 57.887 57.141 0.746 RESID 151 (L): CB 40.276 40.276 41.455 -1.179 RESID 151 (L): H 8.088 8.088 7.853 0.235 RESID 152 (D): N 116.919 116.919 115.832 1.087 RESID 152 (D): CA 54.733 54.733 53.313 1.420 RESID 152 (D): CB 37.577 37.577 40.854 -3.277 RESID 152 (D): H 8.280 8.280 8.332 -0.052 RESID 154 (R): C 175.767 175.767 175.262 0.505 RESID 154 (R): CA 53.765 53.765 54.176 -0.411 RESID 154 (R): CB 31.828 31.828 32.298 -0.471 RESID 155 (Q): N 127.597 127.597 124.233 3.364 RESID 155 (Q): C 177.138 177.138 175.591 1.547 RESID 155 (Q): CA 55.402 55.402 55.817 -0.415 RESID 155 (Q): CB 26.369 26.369 29.415 -3.046 RESID 155 (Q): H 7.702 7.702 7.797 -0.095 RESID 156 (G): N 116.971 116.971 112.673 4.298 RESID 156 (G): C 173.487 173.487 175.025 -1.538 RESID 156 (G): CA 44.620 44.620 43.029 1.591 RESID 156 (G): H 9.766 9.766 8.500 1.266 RESID 157 (P): C 177.024 177.024 176.762 0.262 RESID 157 (P): CA 65.236 65.236 64.678 0.558 RESID 158 (K): N 115.398 115.398 114.246 1.152 RESID 158 (K): C 175.647 175.647 175.794 -0.147 RESID 158 (K): CA 53.552 53.552 54.597 -1.045 RESID 158 (K): CB 31.288 31.288 32.679 -1.391 RESID 158 (K): H 8.449 8.449 8.062 0.387 RESID 159 (E): N 126.015 126.015 122.090 3.925 RESID 159 (E): C 174.613 174.613 174.694 -0.081 RESID 159 (E): CA 53.094 53.094 53.350 -0.256 RESID 159 (E): CB 30.960 30.960 29.314 1.647 RESID 159 (E): H 6.965 6.965 7.557 -0.592 RESID 160 (P): C 177.549 177.549 177.276 0.273 RESID 160 (P): CA 62.981 62.981 63.200 -0.219 RESID 160 (P): CB 31.569 31.569 32.198 -0.629 RESID 161 (F): N 128.330 128.330 125.680 2.650 RESID 161 (F): C 176.802 176.802 177.133 -0.331 RESID 161 (F): CA 62.509 62.509 62.323 0.186 RESID 161 (F): CB 38.425 38.425 39.780 -1.355 RESID 161 (F): H 9.365 9.365 9.146 0.219 RESID 162 (R): N 115.935 115.935 118.720 -2.785 RESID 162 (R): C 177.306 177.306 177.383 -0.077 RESID 162 (R): CA 59.309 59.309 59.436 -0.127 RESID 162 (R): CB 28.973 28.973 29.615 -0.642 RESID 162 (R): H 8.955 8.955 8.398 0.557 RESID 163 (D): N 119.341 119.341 118.935 0.406 RESID 163 (D): C 178.200 178.200 177.830 0.370 RESID 163 (D): CA 56.673 56.673 56.704 -0.031 RESID 163 (D): CB 39.404 39.404 40.814 -1.410 RESID 163 (D): H 6.915 6.915 7.737 -0.822 RESID 164 (Y): N 124.517 124.517 121.496 3.021 RESID 164 (Y): C 176.010 176.010 177.120 -1.110 RESID 164 (Y): CA 59.022 59.022 61.135 -2.112 RESID 164 (Y): CB 37.334 37.334 38.138 -0.804 RESID 164 (Y): H 7.449 7.449 7.584 -0.135 RESID 165 (V): N 120.308 120.308 119.010 1.298 RESID 165 (V): C 177.809 177.809 177.862 -0.053 RESID 165 (V): CA 66.119 66.119 66.788 -0.669 RESID 165 (V): CB 30.516 30.516 31.042 -0.526 RESID 165 (V): H 8.233 8.233 8.001 0.232 RESID 166 (D): N 118.556 118.556 119.550 -0.994 RESID 166 (D): C 178.967 178.967 179.026 -0.059 RESID 166 (D): CA 57.397 57.397 57.470 -0.073 RESID 166 (D): CB 40.402 40.402 40.120 0.283 RESID 166 (D): H 7.477 7.477 7.795 -0.318 RESID 167 (R): N 119.305 119.305 119.837 -0.532 RESID 167 (R): C 179.130 179.130 178.693 0.437 RESID 167 (R): CA 59.632 59.632 59.321 0.311 RESID 167 (R): CB 29.301 29.301 30.263 -0.962 RESID 167 (R): H 7.763 7.763 7.902 -0.139 RESID 168 (F): N 124.615 124.615 121.775 2.840 RESID 168 (F): CA 61.879 61.879 61.539 0.340 RESID 168 (F): H 8.964 8.964 8.614 0.350 RESID 193 (N): C 175.073 175.073 173.943 1.130 RESID 193 (N): CA 52.412 52.412 52.801 -0.389 RESID 193 (N): CB 37.527 37.527 40.150 -2.623 RESID 194 (A): N 124.930 124.930 122.754 2.176 RESID 194 (A): C 175.707 175.707 176.909 -1.202 RESID 194 (A): CA 51.299 51.299 52.097 -0.798 RESID 194 (A): CB 17.885 17.885 19.560 -1.675 RESID 194 (A): H 7.170 7.170 7.462 -0.292 RESID 195 (N): N 119.594 119.594 119.693 -0.099 RESID 195 (N): C 172.979 172.979 175.303 -2.324 RESID 195 (N): CA 50.967 50.967 51.957 -0.990 RESID 195 (N): CB 34.808 34.808 37.289 -2.481 RESID 195 (N): H 8.983 8.983 8.356 0.627 RESID 196 (P): C 178.957 178.957 178.126 0.831 RESID 196 (P): CA 66.313 66.313 66.231 0.082 RESID 196 (P): CB 31.188 31.188 31.770 -0.582 RESID 197 (D): N 115.874 115.874 117.368 -1.494 RESID 197 (D): C 179.114 179.114 178.554 0.560 RESID 197 (D): CA 56.882 56.882 56.578 0.304 RESID 197 (D): CB 40.320 40.320 40.383 -0.063 RESID 197 (D): H 7.625 7.625 8.621 -0.996 RESID 198 (C): N 116.924 116.924 119.829 -2.905 RESID 198 (C): C 176.465 176.465 176.114 0.351 RESID 198 (C): CA 63.169 63.169 61.599 1.569 RESID 198 (C): CB 27.167 27.167 28.168 -1.001 RESID 198 (C): H 8.464 8.464 9.218 -0.754 RESID 199 (K): N 122.133 122.133 120.862 1.271 RESID 199 (K): C 178.115 178.115 178.519 -0.404 RESID 199 (K): CA 60.964 60.964 60.028 0.936 RESID 199 (K): CB 31.361 31.361 32.248 -0.887 RESID 199 (K): H 9.412 9.412 8.488 0.924 RESID 200 (T): N 113.262 113.262 114.961 -1.699 RESID 200 (T): C 176.415 176.415 176.578 -0.163 RESID 200 (T): CA 66.219 66.219 66.354 -0.135 RESID 200 (T): CB 68.297 68.297 68.557 -0.260 RESID 200 (T): H 7.494 7.494 7.571 -0.077 RESID 201 (I): N 122.732 122.732 120.792 1.940 RESID 201 (I): C 178.415 178.415 178.254 0.161 RESID 201 (I): CA 63.967 63.967 64.159 -0.192 RESID 201 (I): CB 37.242 37.242 37.843 -0.601 RESID 201 (I): H 6.728 6.728 7.096 -0.368 RESID 202 (L): N 119.251 119.251 120.390 -1.139 RESID 202 (L): C 180.658 180.658 178.946 1.712 RESID 202 (L): CA 57.064 57.064 57.705 -0.641 RESID 202 (L): CB 40.987 40.987 41.432 -0.445 RESID 202 (L): H 8.385 8.385 8.467 -0.082 RESID 203 (K): N 119.240 119.240 118.568 0.672 RESID 203 (K): C 178.347 178.347 177.094 1.253 RESID 203 (K): CA 58.297 58.297 57.949 0.348 RESID 203 (K): CB 30.704 30.704 32.542 -1.838 RESID 203 (K): H 8.395 8.395 8.464 -0.069 RESID 204 (A): N 120.584 120.584 121.078 -0.494 RESID 204 (A): C 178.811 178.811 177.589 1.222 RESID 204 (A): CA 52.939 52.939 51.773 1.166 RESID 204 (A): CB 17.462 17.462 19.315 -1.853 RESID 204 (A): H 7.115 7.115 7.421 -0.306 RESID 205 (L): N 118.684 118.684 120.267 -1.583 RESID 205 (L): C 178.468 178.468 177.483 0.985 RESID 205 (L): CA 55.890 55.890 54.112 1.778 RESID 205 (L): CB 41.404 41.404 42.798 -1.394 RESID 205 (L): H 7.352 7.352 7.187 0.165 RESID 206 (G): N 104.984 104.984 107.549 -2.565 RESID 206 (G): C 171.732 171.732 174.627 -2.895 RESID 206 (G): CA 43.912 43.912 44.379 -0.467 RESID 206 (G): H 7.381 7.381 8.373 -0.992 RESID 207 (P): C 178.227 178.227 177.655 0.572 RESID 207 (P): CA 63.017 63.017 63.807 -0.790 RESID 207 (P): CB 30.945 30.945 32.033 -1.088 RESID 208 (G): N 110.320 110.320 106.509 3.811 RESID 208 (G): C 174.622 174.622 173.514 1.108 RESID 208 (G): CA 44.911 44.911 44.417 0.494 RESID 208 (G): H 8.686 8.686 8.290 0.396 RESID 209 (A): N 123.707 123.707 125.382 -1.675 RESID 209 (A): C 177.737 177.737 177.355 0.382 RESID 209 (A): CA 52.003 52.003 52.031 -0.028 RESID 209 (A): CB 18.744 18.744 19.467 -0.723 RESID 209 (A): H 7.150 7.150 7.855 -0.705 RESID 210 (T): N 113.619 113.619 114.309 -0.690 RESID 210 (T): C 175.876 175.876 175.917 -0.041 RESID 210 (T): CA 60.024 60.024 61.622 -1.598 RESID 210 (T): CB 70.901 70.901 70.141 0.760 RESID 210 (T): H 8.527 8.527 8.115 0.412 RESID 211 (L): N 122.955 122.955 123.871 -0.916 RESID 211 (L): C 179.156 179.156 179.046 0.110 RESID 211 (L): CA 57.708 57.708 58.821 -1.113 RESID 211 (L): CB 40.105 40.105 41.617 -1.512 RESID 211 (L): H 8.744 8.744 8.611 0.133 RESID 212 (E): N 117.895 117.895 119.267 -1.372 RESID 212 (E): C 179.562 179.562 178.815 0.747 RESID 212 (E): CA 59.890 59.890 59.739 0.151 RESID 212 (E): CB 28.175 28.175 29.262 -1.087 RESID 212 (E): H 8.475 8.475 8.809 -0.334 RESID 213 (E): N 120.952 120.952 119.295 1.657 RESID 213 (E): C 180.145 180.145 179.127 1.018 RESID 213 (E): CA 58.972 58.972 59.289 -0.317 RESID 213 (E): CB 28.702 28.702 29.604 -0.902 RESID 213 (E): H 7.697 7.697 7.585 0.112 RESID 214 (M): N 120.336 120.336 119.086 1.250 RESID 214 (M): C 177.479 177.479 178.399 -0.920 RESID 214 (M): CA 59.799 59.799 59.768 0.031 RESID 214 (M): CB 32.189 32.189 32.675 -0.486 RESID 214 (M): H 8.425 8.425 8.423 0.002 RESID 215 (M): N 117.288 117.288 119.301 -2.013 RESID 215 (M): C 179.727 179.727 178.129 1.598 RESID 215 (M): CA 58.940 58.940 58.699 0.241 RESID 215 (M): CB 31.779 31.779 32.026 -0.248 RESID 215 (M): H 8.724 8.724 8.418 0.306 RESID 216 (T): N 117.071 117.071 115.911 1.160 RESID 216 (T): C 176.723 176.723 177.156 -0.433 RESID 216 (T): CA 66.075 66.075 66.504 -0.429 RESID 216 (T): CB 68.086 68.086 68.521 -0.435 RESID 216 (T): H 8.249 8.249 7.982 0.267 RESID 217 (A): N 123.326 123.326 124.420 -1.094 RESID 217 (A): C 179.598 179.598 178.627 0.971 RESID 217 (A): CA 54.428 54.428 54.546 -0.118 RESID 217 (A): CB 18.026 18.026 18.424 -0.398 RESID 217 (A): H 7.888 7.888 8.154 -0.266 RESID 218 (C): N 111.345 111.345 116.308 -4.963 RESID 218 (C): C 175.569 175.569 174.205 1.364 RESID 218 (C): CA 59.945 59.945 58.046 1.899 RESID 218 (C): CB 27.627 27.627 27.287 0.340 RESID 218 (C): H 7.323 7.323 7.677 -0.354 RESID 219 (Q): N 122.489 122.489 121.712 0.777 RESID 219 (Q): C 176.515 176.515 176.483 0.032 RESID 219 (Q): CA 57.867 57.867 57.074 0.793 RESID 219 (Q): CB 27.685 27.685 28.183 -0.498 RESID 219 (Q): H 7.449 7.449 7.404 0.045 RESID 220 (G): N 109.961 109.961 113.581 -3.620 RESID 220 (G): C 174.537 174.537 174.011 0.526 RESID 220 (G): CA 44.908 44.908 45.324 -0.416 RESID 220 (G): H 8.537 8.537 8.721 -0.184 N HA C CA CB H RESID 3 (V): -0.273 ----- -0.334 -1.531 -2.114 -0.162 RESID 4 (Q): 1.289 ----- 1.301 0.422 -0.133 -0.163 RESID 5 (N): 3.351 ----- 0.349 -2.160 -1.009 -0.108 RESID 6 (L): -3.509 ----- 0.483 -0.181 -0.211 -0.568 RESID 7 (Q): -0.437 ----- -0.217 0.277 -0.706 -0.555 RESID 8 (G): 2.192 ----- 0.133 -0.130 ----- 0.445 RESID 9 (Q): 1.238 ----- -0.401 -1.214 -0.515 -0.157 RESID 10 (M): -1.387 ----- -0.274 -0.854 -0.998 -0.225 RESID 11 (V): -0.921 ----- -0.078 -0.492 -0.767 0.183 RESID 12 (H): -0.939 ----- ----- 0.587 1.160 -0.030 RESID 13 (Q): -0.272 ----- -0.675 -0.377 0.731 0.000 RESID 14 (A): -1.398 ----- 0.333 -0.626 -1.680 -0.195 RESID 15 (I): -0.890 ----- -1.320 0.062 -1.562 -0.044 RESID 16 (S): -0.267 ----- 0.187 -0.736 0.118 -0.034 RESID 17 (P): ----- ----- 0.583 -0.242 -0.668 ----- RESID 18 (R): -0.223 ----- 0.572 -0.107 -0.625 -0.709 RESID 19 (T): 1.361 ----- -0.866 -0.877 -0.844 -0.156 RESID 20 (L): -1.136 ----- -0.745 -0.475 -1.288 -0.664 RESID 21 (N): -1.305 ----- 0.020 -0.451 -0.645 0.231 RESID 22 (A): -0.989 ----- ----- -0.714 -0.715 -0.266 RESID 23 (W): ----- ----- -2.222 -2.004 ----- ----- RESID 24 (V): -1.139 ----- 0.766 0.372 -0.867 0.003 RESID 25 (K): -2.722 ----- 0.127 -1.216 -1.490 0.105 RESID 26 (V): ----- ----- -0.518 -1.339 ----- ----- RESID 27 (V): 1.444 ----- 1.561 -1.062 ----- -0.041 RESID 28 (E): 1.162 ----- -0.509 -0.538 -0.482 0.628 RESID 29 (E): -1.988 ----- -0.264 0.040 -0.503 -0.010 RESID 30 (K): -3.565 ----- 1.076 0.909 1.519 0.055 RESID 31 (A): 0.259 ----- -2.575 -1.709 -1.854 0.526 RESID 32 (F): -3.297 ----- 0.301 1.856 -1.022 -0.749 RESID 33 (S): -4.083 ----- -0.823 -1.437 -0.450 -0.406 RESID 34 (P): ----- ----- 0.115 0.448 -0.950 ----- RESID 35 (E): -0.942 ----- -1.180 -0.625 -0.078 -0.179 RESID 36 (V): -2.559 ----- -0.272 -1.170 -1.058 0.293 RESID 37 (I): -1.033 ----- 0.477 0.132 -1.462 -0.127 RESID 38 (P): ----- ----- 1.359 -1.077 -1.751 ----- RESID 39 (M): -0.817 ----- -1.088 0.058 -0.703 -0.583 RESID 40 (F): -0.091 ----- 1.298 -0.002 -1.288 -0.187 RESID 41 (S): -0.051 ----- -0.968 0.745 ----- 0.294 RESID 42 (A): -2.319 ----- 0.152 -0.536 -1.129 0.117 RESID 43 (L): ----- ----- -1.718 -1.345 ----- ----- RESID 44 (S): -2.874 ----- 1.341 -1.043 -0.034 -0.420 RESID 45 (E): 3.352 ----- 1.233 -0.023 -1.335 0.054 RESID 46 (G): 4.358 ----- 0.317 0.393 ----- 0.851 RESID 47 (A): -4.462 ----- 1.261 0.522 -0.085 -0.079 RESID 48 (T): -6.942 ----- 0.041 -0.948 0.515 0.432 RESID 49 (P): ----- ----- -1.476 0.401 -1.924 ----- RESID 50 (Q): -1.131 ----- 1.189 0.719 0.219 -0.030 RESID 51 (D): 0.136 ----- -0.829 -0.320 0.025 0.187 RESID 52 (L): 0.371 ----- 0.187 -0.487 -2.533 -0.313 RESID 53 (N): 0.912 ----- 0.749 -0.558 -2.153 0.208 RESID 54 (T): 2.189 ----- 0.203 -0.001 -1.000 0.302 RESID 55 (M): 0.480 ----- 0.571 2.213 0.307 -0.058 RESID 56 (L): 1.330 ----- -0.548 0.398 -1.181 0.484 RESID 57 (N): -1.886 ----- -0.864 -1.439 -0.976 -0.243 RESID 58 (T): -4.387 ----- -0.604 -2.318 -0.264 -0.282 RESID 59 (V): 5.128 ----- -0.326 2.293 -1.133 -0.227 RESID 60 (G): 2.612 ----- -0.824 -2.343 ----- 0.657 RESID 61 (G): 1.050 ----- -1.406 -0.970 ----- -0.061 RESID 62 (H): -2.973 ----- ----- -0.518 0.352 0.579 RESID 63 (Q): -4.159 ----- 1.067 0.433 -1.377 0.368 RESID 64 (A): 0.204 ----- 1.805 -0.066 -1.135 0.135 RESID 65 (A): 1.652 ----- 0.257 -0.534 -0.971 -0.080 RESID 66 (M): -2.896 ----- 1.153 -1.817 -2.238 -0.184 RESID 67 (Q): 0.962 ----- -0.045 -0.307 -1.293 -0.013 RESID 68 (M): 1.019 ----- 0.948 0.555 -0.188 -0.119 RESID 69 (L): 2.073 ----- 0.139 -0.129 -0.863 -0.159 RESID 70 (K): -0.602 ----- 0.368 -0.989 -1.390 -0.003 RESID 71 (E): 0.730 ----- 0.409 -0.404 -0.992 0.298 RESID 72 (T): 0.384 ----- -0.731 -0.080 -0.527 0.063 RESID 73 (I): 0.447 ----- -0.694 -0.003 -0.916 -0.244 RESID 74 (N): -0.690 ----- 1.344 -0.891 -1.359 -0.346 RESID 75 (E): 2.000 ----- 0.803 -0.724 -1.179 0.031 RESID 76 (E): 1.811 ----- 0.877 -0.642 -2.229 0.008 RESID 77 (A): 3.020 ----- -0.696 -0.455 -1.333 0.324 RESID 78 (A): -0.819 ----- 2.118 -0.835 -1.419 -0.240 RESID 79 (E): 1.728 ----- 0.072 -0.736 -1.679 0.114 RESID 80 (W): -0.710 ----- 1.388 0.385 -0.986 -0.382 RESID 81 (D): 1.249 ----- 0.348 0.256 -1.556 -0.041 RESID 82 (R): 1.700 ----- -0.147 0.902 -0.239 0.392 RESID 83 (L): -0.904 ----- -1.103 -1.287 -0.904 -0.276 RESID 84 (H): 1.763 ----- ----- -0.040 -2.784 -0.215 RESID 85 (P): ----- ----- 0.524 -0.092 -1.380 ----- RESID 86 (V): -1.638 ----- 0.649 -1.061 -0.480 -0.224 RESID 87 (H): -2.434 ----- ----- 0.145 -1.983 -0.009 RESID 88 (A): -1.631 ----- -0.547 -0.565 -1.030 -0.360 RESID 89 (G): 0.547 ----- -1.541 -0.293 ----- -0.263 RESID 90 (P): ----- ----- 0.889 -0.226 -1.175 ----- RESID 91 (I): 5.716 ----- 0.034 -0.183 -1.308 0.262 RESID 92 (A): 1.220 ----- -2.328 -0.491 -1.262 -0.098 RESID 93 (P): ----- ----- 0.957 -1.001 -1.230 ----- RESID 94 (G): 7.908 ----- 0.597 0.075 ----- 0.408 RESID 95 (Q): 1.315 ----- 0.294 -0.549 -2.228 -0.070 RESID 96 (M): 0.745 ----- 0.750 0.922 -1.389 0.091 RESID 97 (R): -2.549 ----- -0.843 -1.735 -2.467 0.116 RESID 98 (E): -1.623 ----- -0.137 -0.022 -0.617 -0.138 RESID 99 (P): ----- ----- 0.648 0.109 ----- ----- RESID 100 (R): 1.818 ----- 0.013 -1.124 -1.616 1.152 RESID 101 (G): 8.152 ----- 0.048 0.577 ----- 2.450 RESID 102 (S): -0.422 ----- 1.119 -0.495 -1.042 0.779 RESID 103 (D): -0.491 ----- 1.718 -0.590 0.251 -0.061 RESID 104 (I): 7.013 ----- -3.855 1.204 -1.768 -0.131 RESID 105 (A): -5.811 ----- 0.158 -1.510 -1.682 -0.719 RESID 106 (G): -3.174 ----- -1.676 -1.179 ----- -0.513 RESID 107 (T): -1.878 ----- 1.160 -1.710 -0.729 0.318 RESID 108 (T): -5.615 ----- -0.890 -0.901 -1.069 -0.581 RESID 109 (S): -4.467 ----- 0.434 -3.262 0.315 -0.690 RESID 110 (T): -2.136 ----- 0.328 -1.202 0.732 0.468 RESID 111 (L): -0.541 ----- -0.183 -1.191 -1.349 0.193 RESID 112 (Q): -1.078 ----- 1.172 -0.473 -0.992 -0.735 RESID 113 (E): 1.212 ----- -1.313 -0.731 -0.876 -0.079 RESID 114 (Q): -1.191 ----- -0.442 0.107 -2.047 -0.249 RESID 115 (I): -1.613 ----- 1.398 0.131 -0.367 -0.106 RESID 116 (G): 3.103 ----- 0.483 -0.066 ----- -0.022 RESID 117 (W): 0.839 ----- 0.721 2.868 -2.626 0.385 RESID 118 (M): -1.489 ----- 0.076 1.374 1.407 0.077 RESID 119 (T): -3.538 ----- -0.856 -0.799 0.377 0.035 RESID 120 (H): 0.988 ----- ----- 0.286 -3.131 -0.649 RESID 121 (N): -0.045 ----- -0.839 -1.512 0.211 -0.081 RESID 123 (P): ----- ----- 1.485 0.442 -0.506 ----- RESID 124 (I): 0.786 ----- 1.499 1.509 -0.818 -0.455 RESID 125 (P): ----- ----- -1.167 0.183 -1.743 ----- RESID 126 (V): -0.638 ----- -0.422 -0.337 -1.075 0.893 RESID 127 (G): -1.985 ----- -0.851 -0.493 ----- -0.980 RESID 128 (E): -0.499 ----- 0.629 -1.319 -1.013 -0.028 RESID 129 (I): 1.216 ----- -1.083 -0.160 -0.419 -0.011 RESID 130 (Y): -2.236 ----- 1.171 -4.145 -2.002 -0.463 RESID 131 (K): -2.437 ----- -1.160 0.243 -1.088 0.106 RESID 132 (R): -0.506 ----- 0.193 0.337 -1.187 -0.405 RESID 133 (W): 2.426 ----- -0.332 -0.842 0.090 0.222 RESID 134 (I): -0.252 ----- -0.209 1.408 0.305 0.408 RESID 135 (I): 1.533 ----- 0.276 0.035 -1.034 0.582 RESID 136 (L): 3.066 ----- 1.375 0.340 -0.992 -0.067 RESID 137 (G): 1.181 ----- -0.507 0.008 ----- 0.141 RESID 138 (L): 0.508 ----- 0.169 -0.205 -0.558 0.995 RESID 139 (N): 0.280 ----- 0.189 0.259 0.410 0.261 RESID 140 (K): -0.352 ----- -0.270 0.036 -0.836 -0.090 RESID 141 (I): 0.502 ----- 0.478 -0.555 -0.563 -0.082 RESID 142 (V): 0.802 ----- 1.695 -0.291 -0.669 0.269 RESID 143 (R): -0.116 ----- -0.993 -0.679 -1.152 -0.350 RESID 144 (M): 0.643 ----- ----- 1.454 -0.371 -0.064 RESID 150 (I): ----- ----- -1.771 -8.365 ----- ----- RESID 151 (L): 1.445 ----- 2.067 0.746 -1.179 0.235 RESID 152 (D): 1.087 ----- ----- 1.420 -3.277 -0.052 RESID 154 (R): ----- ----- 0.505 -0.411 -0.471 ----- RESID 155 (Q): 3.364 ----- 1.547 -0.415 -3.046 -0.095 RESID 156 (G): 4.298 ----- -1.538 1.591 ----- 1.266 RESID 157 (P): ----- ----- 0.262 0.558 ----- ----- RESID 158 (K): 1.152 ----- -0.147 -1.045 -1.391 0.387 RESID 159 (E): 3.925 ----- -0.081 -0.256 1.647 -0.592 RESID 160 (P): ----- ----- 0.273 -0.219 -0.629 ----- RESID 161 (F): 2.650 ----- -0.331 0.186 -1.355 0.219 RESID 162 (R): -2.785 ----- -0.077 -0.127 -0.642 0.557 RESID 163 (D): 0.406 ----- 0.370 -0.031 -1.410 -0.822 RESID 164 (Y): 3.021 ----- -1.110 -2.112 -0.804 -0.135 RESID 165 (V): 1.298 ----- -0.053 -0.669 -0.526 0.232 RESID 166 (D): -0.994 ----- -0.059 -0.073 0.283 -0.318 RESID 167 (R): -0.532 ----- 0.437 0.311 -0.962 -0.139 RESID 168 (F): 2.840 ----- ----- 0.340 ----- 0.350 RESID 193 (N): ----- ----- 1.130 -0.389 -2.623 ----- RESID 194 (A): 2.176 ----- -1.202 -0.798 -1.675 -0.292 RESID 195 (N): -0.099 ----- -2.324 -0.990 -2.481 0.627 RESID 196 (P): ----- ----- 0.831 0.082 -0.582 ----- RESID 197 (D): -1.494 ----- 0.560 0.304 -0.063 -0.996 RESID 198 (C): -2.905 ----- 0.351 1.569 -1.001 -0.754 RESID 199 (K): 1.271 ----- -0.404 0.936 -0.887 0.924 RESID 200 (T): -1.699 ----- -0.163 -0.135 -0.260 -0.077 RESID 201 (I): 1.940 ----- 0.161 -0.192 -0.601 -0.368 RESID 202 (L): -1.139 ----- 1.712 -0.641 -0.445 -0.082 RESID 203 (K): 0.672 ----- 1.253 0.348 -1.838 -0.069 RESID 204 (A): -0.494 ----- 1.222 1.166 -1.853 -0.306 RESID 205 (L): -1.583 ----- 0.985 1.778 -1.394 0.165 RESID 206 (G): -2.565 ----- -2.895 -0.467 ----- -0.992 RESID 207 (P): ----- ----- 0.572 -0.790 -1.088 ----- RESID 208 (G): 3.811 ----- 1.108 0.494 ----- 0.396 RESID 209 (A): -1.675 ----- 0.382 -0.028 -0.723 -0.705 RESID 210 (T): -0.690 ----- -0.041 -1.598 0.760 0.412 RESID 211 (L): -0.916 ----- 0.110 -1.113 -1.512 0.133 RESID 212 (E): -1.372 ----- 0.747 0.151 -1.087 -0.334 RESID 213 (E): 1.657 ----- 1.018 -0.317 -0.902 0.112 RESID 214 (M): 1.250 ----- -0.920 0.031 -0.486 0.002 RESID 215 (M): -2.013 ----- 1.598 0.241 -0.248 0.306 RESID 216 (T): 1.160 ----- -0.433 -0.429 -0.435 0.267 RESID 217 (A): -1.094 ----- 0.971 -0.118 -0.398 -0.266 RESID 218 (C): -4.963 ----- 1.364 1.899 0.340 -0.354 RESID 219 (Q): 0.777 ----- 0.032 0.793 -0.498 0.045 RESID 220 (G): -3.620 ----- 0.526 -0.416 ----- -0.184 DATA CS_STAT_INFO N RMS: 2.427 ppm Count: 168 Average Difference: 0.032 +/- 2.434 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.002 ppm Count: 179 Average Difference: -0.078 +/- 1.001 ppm DATA CS_STAT_INFO CA RMS: 1.158 ppm Count: 188 Average Difference: 0.295 +/- 1.122 ppm DATA CS_STAT_INFO CB RMS: 1.292 ppm Count: 164 Average Difference: 0.930 +/- 0.900 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 168 Average Difference: 0.003 +/- 0.448 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 119.747 2.050 RESID 2 (I): C 175.076 175.076 175.471 -0.395 RESID 2 (I): CA 60.065 60.065 60.435 -0.370 RESID 2 (I): CB 36.922 36.922 41.106 -4.184 RESID 2 (I): H 8.833 8.833 8.178 0.655 RESID 3 (V): N 123.386 123.386 126.566 -3.180 RESID 3 (V): C 173.600 173.600 173.283 0.317 RESID 3 (V): CA 58.889 58.889 59.439 -0.550 RESID 3 (V): CB 34.329 34.329 36.969 -2.640 RESID 3 (V): H 8.866 8.866 8.944 -0.078 RESID 4 (Q): N 122.509 122.509 124.709 -2.200 RESID 4 (Q): C 176.878 176.878 175.542 1.336 RESID 4 (Q): CA 54.598 54.598 54.561 0.037 RESID 4 (Q): CB 29.830 29.830 30.544 -0.714 RESID 4 (Q): H 8.295 8.295 8.466 -0.171 RESID 5 (N): N 124.919 124.919 123.109 1.810 RESID 5 (N): C 177.265 177.265 177.604 -0.339 RESID 5 (N): CA 50.735 50.735 53.887 -3.152 RESID 5 (N): CB 38.044 38.044 39.581 -1.538 RESID 5 (N): H 8.826 8.826 8.855 -0.029 RESID 6 (L): N 119.054 119.054 122.794 -3.740 RESID 6 (L): C 178.117 178.117 177.602 0.515 RESID 6 (L): CA 57.091 57.091 56.880 0.211 RESID 6 (L): CB 40.486 40.486 40.325 0.161 RESID 6 (L): H 8.122 8.122 8.624 -0.502 RESID 7 (Q): N 116.418 116.418 118.272 -1.854 RESID 7 (Q): C 176.219 176.219 176.634 -0.415 RESID 7 (Q): CA 55.744 55.744 55.667 0.077 RESID 7 (Q): CB 27.704 27.704 29.035 -1.331 RESID 7 (Q): H 7.508 7.508 8.862 -1.354 RESID 8 (G): N 108.195 108.195 105.751 2.444 RESID 8 (G): C 174.173 174.173 174.009 0.164 RESID 8 (G): CA 44.989 44.989 45.005 -0.016 RESID 8 (G): H 8.030 8.030 7.624 0.406 RESID 9 (Q): N 120.479 120.479 119.415 1.064 RESID 9 (Q): C 175.131 175.131 175.488 -0.357 RESID 9 (Q): CA 53.889 53.889 55.080 -1.191 RESID 9 (Q): CB 28.735 28.735 29.161 -0.426 RESID 9 (Q): H 7.856 7.856 8.036 -0.180 RESID 10 (M): N 121.290 121.290 122.724 -1.434 RESID 10 (M): C 175.928 175.928 176.693 -0.765 RESID 10 (M): CA 53.759 53.759 53.696 0.063 RESID 10 (M): CB 30.347 30.347 30.774 -0.427 RESID 10 (M): H 8.403 8.403 8.620 -0.217 RESID 11 (V): N 120.364 120.364 117.681 2.683 RESID 11 (V): C 174.208 174.208 174.712 -0.504 RESID 11 (V): CA 59.235 59.235 58.863 0.372 RESID 11 (V): CB 34.606 34.606 35.340 -0.734 RESID 11 (V): H 9.036 9.036 8.987 0.049 RESID 12 (H): N 121.877 121.877 119.281 2.596 RESID 12 (H): CA 56.827 56.827 54.034 2.793 RESID 12 (H): CB 31.713 31.713 30.493 1.220 RESID 12 (H): H 8.642 8.642 7.643 1.000 RESID 13 (Q): N 126.102 126.102 124.035 2.067 RESID 13 (Q): C 173.703 173.703 174.628 -0.925 RESID 13 (Q): CA 53.626 53.626 54.353 -0.727 RESID 13 (Q): CB 31.524 31.524 30.590 0.934 RESID 13 (Q): H 7.905 7.905 8.196 -0.291 RESID 14 (A): N 125.798 125.798 127.629 -1.831 RESID 14 (A): C 178.115 178.115 177.965 0.150 RESID 14 (A): CA 51.739 51.739 52.313 -0.574 RESID 14 (A): CB 18.009 18.009 19.552 -1.543 RESID 14 (A): H 8.248 8.248 8.360 -0.112 RESID 15 (I): N 121.853 121.853 121.917 -0.064 RESID 15 (I): C 174.670 174.670 176.572 -1.902 RESID 15 (I): CA 61.604 61.604 61.838 -0.234 RESID 15 (I): CB 37.613 37.613 38.039 -0.426 RESID 15 (I): H 8.207 8.207 8.457 -0.250 RESID 16 (S): N 123.681 123.681 123.108 0.573 RESID 16 (S): C 174.298 174.298 174.474 -0.176 RESID 16 (S): CA 55.823 55.823 57.572 -1.749 RESID 16 (S): CB 63.057 63.057 63.639 -0.582 RESID 16 (S): H 8.391 8.391 8.424 -0.033 RESID 17 (P): C 178.827 178.827 177.785 1.042 RESID 17 (P): CA 65.038 65.038 65.297 -0.259 RESID 17 (P): CB 31.142 31.142 31.733 -0.591 RESID 18 (R): N 116.467 116.467 116.375 0.092 RESID 18 (R): C 179.351 179.351 178.348 1.003 RESID 18 (R): CA 58.853 58.853 59.586 -0.733 RESID 18 (R): CB 28.926 28.926 29.212 -0.285 RESID 18 (R): H 7.914 7.914 8.672 -0.758 RESID 19 (T): N 119.838 119.838 118.397 1.441 RESID 19 (T): C 175.796 175.796 176.664 -0.868 RESID 19 (T): CA 65.919 65.919 66.514 -0.595 RESID 19 (T): CB 67.762 67.762 68.541 -0.779 RESID 19 (T): H 7.620 7.620 7.317 0.303 RESID 20 (L): N 121.383 121.383 122.064 -0.681 RESID 20 (L): C 178.591 178.591 179.328 -0.737 RESID 20 (L): CA 57.802 57.802 58.062 -0.260 RESID 20 (L): CB 40.426 40.426 41.665 -1.239 RESID 20 (L): H 7.963 7.963 8.541 -0.578 RESID 21 (N): N 116.284 116.284 117.631 -1.347 RESID 21 (N): C 177.526 177.526 177.725 -0.199 RESID 21 (N): CA 55.679 55.679 56.024 -0.345 RESID 21 (N): CB 37.657 37.657 37.808 -0.151 RESID 21 (N): H 8.518 8.518 8.352 0.166 RESID 22 (A): N 122.464 122.464 123.699 -1.235 RESID 22 (A): CA 54.486 54.486 55.174 -0.688 RESID 22 (A): CB 17.409 17.409 18.188 -0.779 RESID 22 (A): H 7.686 7.686 8.030 -0.344 RESID 23 (W): C 175.906 175.906 178.110 -2.204 RESID 23 (W): CA 58.118 58.118 60.255 -2.137 RESID 24 (V): N 118.364 118.364 118.116 0.248 RESID 24 (V): C 178.306 178.306 178.139 0.167 RESID 24 (V): CA 66.121 66.121 65.978 0.143 RESID 24 (V): CB 30.675 30.675 30.672 0.003 RESID 24 (V): H 8.211 8.211 8.112 0.099 RESID 25 (K): N 118.058 118.058 121.495 -3.437 RESID 25 (K): C 178.704 178.704 178.856 -0.152 RESID 25 (K): CA 58.386 58.386 59.479 -1.093 RESID 25 (K): CB 30.792 30.792 32.480 -1.688 RESID 25 (K): H 7.664 7.664 7.583 0.081 RESID 26 (V): C 177.469 177.469 178.046 -0.577 RESID 26 (V): CA 65.601 65.601 66.892 -1.292 RESID 27 (V): N 120.450 120.450 119.310 1.140 RESID 27 (V): C 179.017 179.017 177.608 1.409 RESID 27 (V): CA 65.332 65.332 66.197 -0.865 RESID 27 (V): H 7.267 7.267 7.460 -0.193 RESID 28 (E): N 120.013 120.013 118.977 1.036 RESID 28 (E): C 178.548 178.548 178.943 -0.395 RESID 28 (E): CA 58.829 58.829 59.305 -0.476 RESID 28 (E): CB 28.996 28.996 29.497 -0.501 RESID 28 (E): H 8.152 8.152 7.522 0.630 RESID 29 (E): N 116.341 116.341 118.479 -2.138 RESID 29 (E): C 178.425 178.425 178.787 -0.362 RESID 29 (E): CA 58.074 58.074 58.111 -0.037 RESID 29 (E): CB 29.963 29.963 30.305 -0.342 RESID 29 (E): H 8.016 8.016 8.013 0.003 RESID 30 (K): N 115.917 115.917 119.956 -4.039 RESID 30 (K): C 176.723 176.723 175.687 1.036 RESID 30 (K): CA 54.979 54.979 54.043 0.936 RESID 30 (K): CB 31.428 31.428 29.899 1.529 RESID 30 (K): H 8.305 8.305 8.293 0.012 RESID 31 (A): N 123.568 123.568 123.484 0.084 RESID 31 (A): C 174.002 174.002 176.900 -2.898 RESID 31 (A): CA 52.659 52.659 54.502 -1.843 RESID 31 (A): CB 16.561 16.561 18.049 -1.488 RESID 31 (A): H 7.776 7.776 7.289 0.487 RESID 32 (F): N 113.734 113.734 114.017 -0.283 RESID 32 (F): C 174.655 174.655 174.357 0.298 RESID 32 (F): CA 57.609 57.609 54.627 2.982 RESID 32 (F): CB 36.684 36.684 37.691 -1.008 RESID 32 (F): H 7.165 7.165 7.074 0.091 RESID 33 (S): N 114.771 114.771 119.901 -5.130 RESID 33 (S): C 173.330 173.330 174.773 -1.443 RESID 33 (S): CA 56.575 56.575 57.405 -0.830 RESID 33 (S): CB 62.710 62.710 63.449 -0.739 RESID 33 (S): H 7.103 7.103 7.440 -0.337 RESID 34 (P): C 178.587 178.587 178.511 0.076 RESID 34 (P): CA 65.758 65.758 65.508 0.250 RESID 34 (P): CB 30.853 30.853 31.855 -1.002 RESID 35 (E): N 116.146 116.146 116.327 -0.181 RESID 35 (E): C 177.344 177.344 178.675 -1.331 RESID 35 (E): CA 58.325 58.325 59.085 -0.760 RESID 35 (E): CB 28.896 28.896 29.058 -0.162 RESID 35 (E): H 8.524 8.524 8.672 -0.148 RESID 36 (V): N 117.234 117.234 119.815 -2.581 RESID 36 (V): C 176.812 176.812 177.497 -0.685 RESID 36 (V): CA 64.662 64.662 66.435 -1.773 RESID 36 (V): CB 30.815 30.815 31.547 -0.732 RESID 36 (V): H 8.182 8.182 7.945 0.237 RESID 37 (I): N 119.576 119.576 120.320 -0.744 RESID 37 (I): C 175.364 175.364 174.887 0.477 RESID 37 (I): CA 67.294 67.294 67.255 0.039 RESID 37 (I): CB 34.073 34.073 35.556 -1.483 RESID 37 (I): H 7.438 7.438 7.541 -0.103 RESID 38 (P): C 180.208 180.208 179.046 1.162 RESID 38 (P): CA 64.949 64.949 65.943 -0.994 RESID 38 (P): CB 29.647 29.647 31.612 -1.965 RESID 39 (M): N 116.366 116.366 117.061 -0.695 RESID 39 (M): C 177.328 177.328 178.318 -0.990 RESID 39 (M): CA 57.774 57.774 57.787 -0.013 RESID 39 (M): CB 31.107 31.107 31.729 -0.622 RESID 39 (M): H 7.018 7.018 7.572 -0.554 RESID 40 (F): N 120.980 120.980 120.733 0.247 RESID 40 (F): C 178.739 178.739 177.146 1.593 RESID 40 (F): CA 61.458 61.458 61.464 -0.006 RESID 40 (F): CB 37.615 37.615 39.010 -1.395 RESID 40 (F): H 8.748 8.748 8.878 -0.130 RESID 41 (S): N 114.837 114.837 115.638 -0.801 RESID 41 (S): C 175.784 175.784 176.499 -0.715 RESID 41 (S): CA 61.979 61.979 61.322 0.657 RESID 41 (S): H 8.327 8.327 8.117 0.210 RESID 42 (A): N 122.409 122.409 125.462 -3.053 RESID 42 (A): C 180.423 180.423 180.270 0.153 RESID 42 (A): CA 54.191 54.191 54.633 -0.442 RESID 42 (A): CB 17.418 17.418 18.613 -1.195 RESID 42 (A): H 7.703 7.703 7.598 0.105 RESID 43 (L): C 176.663 176.663 178.146 -1.483 RESID 43 (L): CA 55.701 55.701 56.908 -1.207 RESID 44 (S): N 109.630 109.630 111.864 -2.234 RESID 44 (S): C 174.789 174.789 174.451 0.338 RESID 44 (S): CA 57.060 57.060 57.227 -0.167 RESID 44 (S): CB 62.801 62.801 62.395 0.406 RESID 44 (S): H 7.083 7.083 7.582 -0.499 RESID 45 (E): N 125.573 125.573 122.273 3.300 RESID 45 (E): C 178.209 178.209 177.146 1.063 RESID 45 (E): CA 57.828 57.828 57.570 0.258 RESID 45 (E): CB 28.286 28.286 29.406 -1.120 RESID 45 (E): H 7.005 7.005 7.115 -0.110 RESID 46 (G): N 115.883 115.883 111.223 4.660 RESID 46 (G): C 174.335 174.335 174.278 0.057 RESID 46 (G): CA 45.438 45.438 44.940 0.499 RESID 46 (G): H 9.218 9.218 8.434 0.784 RESID 47 (A): N 120.289 120.289 124.871 -4.582 RESID 47 (A): C 178.457 178.457 177.259 1.198 RESID 47 (A): CA 52.699 52.699 52.032 0.667 RESID 47 (A): CB 19.300 19.300 19.429 -0.129 RESID 47 (A): H 7.425 7.425 7.501 -0.076 RESID 48 (T): N 109.456 109.456 116.201 -6.745 RESID 48 (T): C 174.625 174.625 174.554 0.071 RESID 48 (T): CA 59.497 59.497 60.373 -0.876 RESID 48 (T): CB 68.913 68.913 68.291 0.622 RESID 48 (T): H 8.714 8.714 8.091 0.623 RESID 49 (P): C 176.943 176.943 178.595 -1.652 RESID 49 (P): CA 66.751 66.751 66.351 0.400 RESID 49 (P): CB 29.736 29.736 31.646 -1.910 RESID 50 (Q): N 116.430 116.430 117.231 -0.801 RESID 50 (Q): C 178.919 178.919 177.802 1.117 RESID 50 (Q): CA 59.693 59.693 59.172 0.521 RESID 50 (Q): CB 28.084 28.084 28.312 -0.228 RESID 50 (Q): H 8.343 8.343 7.932 0.411 RESID 51 (D): N 120.777 120.777 120.309 0.468 RESID 51 (D): C 178.224 178.224 179.010 -0.786 RESID 51 (D): CA 57.243 57.243 57.222 0.021 RESID 51 (D): CB 40.659 40.659 40.501 0.158 RESID 51 (D): H 7.911 7.911 7.605 0.306 RESID 52 (L): N 120.348 120.348 119.327 1.021 RESID 52 (L): C 178.982 178.982 178.893 0.089 RESID 52 (L): CA 57.719 57.719 57.978 -0.259 RESID 52 (L): CB 39.370 39.370 41.791 -2.421 RESID 52 (L): H 8.047 8.047 8.361 -0.314 RESID 53 (N): N 118.184 118.184 117.299 0.885 RESID 53 (N): C 178.149 178.149 177.486 0.663 RESID 53 (N): CA 56.040 56.040 55.847 0.193 RESID 53 (N): CB 36.716 36.716 37.331 -0.615 RESID 53 (N): H 8.598 8.598 8.443 0.155 RESID 54 (T): N 120.221 120.221 118.356 1.865 RESID 54 (T): C 177.093 177.093 176.830 0.263 RESID 54 (T): CA 66.747 66.747 66.651 0.096 RESID 54 (T): CB 67.605 67.605 68.536 -0.931 RESID 54 (T): H 8.376 8.376 7.997 0.379 RESID 55 (M): N 120.351 120.351 120.012 0.339 RESID 55 (M): C 179.471 179.471 178.820 0.651 RESID 55 (M): CA 59.922 59.922 57.562 2.361 RESID 55 (M): CB 32.091 32.091 31.791 0.300 RESID 55 (M): H 7.899 7.899 8.007 -0.108 RESID 56 (L): N 121.056 121.056 119.849 1.207 RESID 56 (L): C 178.977 178.977 179.479 -0.502 RESID 56 (L): CA 57.792 57.792 58.042 -0.250 RESID 56 (L): CB 40.223 40.223 41.610 -1.387 RESID 56 (L): H 8.531 8.531 8.091 0.440 RESID 57 (N): N 116.462 116.462 117.730 -1.268 RESID 57 (N): C 177.102 177.102 177.901 -0.799 RESID 57 (N): CA 54.773 54.773 56.405 -1.632 RESID 57 (N): CB 37.592 37.592 38.620 -1.028 RESID 57 (N): H 8.376 8.376 8.627 -0.251 RESID 58 (T): N 111.759 111.759 114.086 -2.327 RESID 58 (T): C 174.958 174.958 176.007 -1.049 RESID 58 (T): CA 63.640 63.640 64.829 -1.189 RESID 58 (T): CB 69.069 69.069 69.115 -0.046 RESID 58 (T): H 7.485 7.485 7.835 -0.350 RESID 59 (V): N 120.111 120.111 115.305 4.806 RESID 59 (V): C 175.994 175.994 176.424 -0.430 RESID 59 (V): CA 62.564 62.564 60.322 2.242 RESID 59 (V): CB 30.523 30.523 31.781 -1.258 RESID 59 (V): H 7.304 7.304 7.539 -0.235 RESID 60 (G): N 113.268 113.268 110.642 2.626 RESID 60 (G): C 174.472 174.472 175.283 -0.811 RESID 60 (G): CA 44.892 44.892 47.253 -2.361 RESID 60 (G): H 8.192 8.192 7.539 0.653 RESID 61 (G): N 108.982 108.982 107.908 1.074 RESID 61 (G): C 173.931 173.931 175.339 -1.408 RESID 61 (G): CA 44.891 44.891 45.874 -0.983 RESID 61 (G): H 8.208 8.208 8.258 -0.050 RESID 62 (H): N 119.366 119.366 123.210 -3.844 RESID 62 (H): CA 55.375 55.375 55.621 -0.246 RESID 62 (H): CB 28.338 28.338 27.905 0.433 RESID 62 (H): H 8.250 8.250 7.628 0.622 RESID 63 (Q): N 120.109 120.109 124.216 -4.107 RESID 63 (Q): C 178.616 178.616 176.887 1.729 RESID 63 (Q): CA 60.120 60.120 59.304 0.816 RESID 63 (Q): CB 27.520 27.520 28.631 -1.111 RESID 63 (Q): H 8.314 8.314 7.967 0.347 RESID 64 (A): N 122.074 122.074 122.887 -0.813 RESID 64 (A): C 180.645 180.645 179.208 1.437 RESID 64 (A): CA 54.781 54.781 54.637 0.144 RESID 64 (A): CB 16.830 16.830 17.713 -0.883 RESID 64 (A): H 8.641 8.641 8.438 0.203 RESID 65 (A): N 122.037 122.037 120.094 1.943 RESID 65 (A): C 179.165 179.165 179.258 -0.093 RESID 65 (A): CA 54.300 54.300 54.809 -0.509 RESID 65 (A): CB 17.403 17.403 18.389 -0.986 RESID 65 (A): H 7.947 7.947 8.140 -0.193 RESID 66 (M): N 115.905 115.905 117.840 -1.935 RESID 66 (M): C 179.427 179.427 179.017 0.410 RESID 66 (M): CA 56.210 56.210 57.233 -1.023 RESID 66 (M): CB 29.680 29.680 31.235 -1.555 RESID 66 (M): H 8.328 8.328 8.560 -0.232 RESID 67 (Q): N 120.620 120.620 119.152 1.468 RESID 67 (Q): C 178.381 178.381 178.279 0.102 RESID 67 (Q): CA 58.494 58.494 58.888 -0.394 RESID 67 (Q): CB 26.902 26.902 28.076 -1.174 RESID 67 (Q): H 8.177 8.177 8.219 -0.042 RESID 68 (M): N 119.708 119.708 120.568 -0.860 RESID 68 (M): C 179.669 179.669 178.352 1.317 RESID 68 (M): CA 58.422 58.422 57.813 0.609 RESID 68 (M): CB 31.717 31.717 32.328 -0.611 RESID 68 (M): H 7.565 7.565 7.661 -0.096 RESID 69 (L): N 123.233 123.233 119.758 3.475 RESID 69 (L): C 178.454 178.454 178.858 -0.404 RESID 69 (L): CA 58.509 58.509 57.968 0.541 RESID 69 (L): CB 40.712 40.712 41.176 -0.464 RESID 69 (L): H 8.292 8.292 8.401 -0.109 RESID 70 (K): N 119.545 119.545 120.319 -0.774 RESID 70 (K): C 178.891 178.891 178.606 0.285 RESID 70 (K): CA 59.369 59.369 60.090 -0.721 RESID 70 (K): CB 30.800 30.800 32.297 -1.497 RESID 70 (K): H 8.309 8.309 8.355 -0.046 RESID 71 (E): N 119.052 119.052 118.138 0.914 RESID 71 (E): C 179.463 179.463 179.258 0.205 RESID 71 (E): CA 59.085 59.085 59.388 -0.303 RESID 71 (E): CB 28.395 28.395 29.584 -1.189 RESID 71 (E): H 8.167 8.167 7.964 0.203 RESID 72 (T): N 117.959 117.959 117.741 0.218 RESID 72 (T): C 175.916 175.916 176.370 -0.454 RESID 72 (T): CA 66.929 66.929 67.249 -0.320 RESID 72 (T): CB 68.245 68.245 68.956 -0.711 RESID 72 (T): H 7.798 7.798 7.722 0.076 RESID 73 (I): N 122.304 122.304 121.646 0.658 RESID 73 (I): C 176.862 176.862 177.621 -0.759 RESID 73 (I): CA 65.578 65.578 66.040 -0.462 RESID 73 (I): CB 37.005 37.005 37.827 -0.822 RESID 73 (I): H 8.264 8.264 8.562 -0.298 RESID 74 (N): N 116.969 116.969 117.694 -0.725 RESID 74 (N): C 178.642 178.642 177.557 1.085 RESID 74 (N): CA 55.608 55.608 56.061 -0.453 RESID 74 (N): CB 36.993 36.993 37.660 -0.667 RESID 74 (N): H 8.168 8.168 8.616 -0.448 RESID 75 (E): N 122.119 122.119 120.889 1.230 RESID 75 (E): C 179.549 179.549 178.647 0.902 RESID 75 (E): CA 58.922 58.922 59.287 -0.365 RESID 75 (E): CB 28.408 28.408 29.431 -1.023 RESID 75 (E): H 7.917 7.917 7.925 -0.008 RESID 76 (E): N 120.864 120.864 119.175 1.689 RESID 76 (E): C 179.419 179.419 178.477 0.942 RESID 76 (E): CA 57.666 57.666 58.252 -0.586 RESID 76 (E): CB 26.090 26.090 28.123 -2.033 RESID 76 (E): H 8.093 8.093 8.121 -0.028 RESID 77 (A): N 124.313 124.313 121.280 3.033 RESID 77 (A): C 178.886 178.886 179.559 -0.673 RESID 77 (A): CA 54.409 54.409 54.880 -0.471 RESID 77 (A): CB 16.646 16.646 17.951 -1.305 RESID 77 (A): H 8.252 8.252 7.879 0.373 RESID 78 (A): N 119.677 119.677 120.702 -1.025 RESID 78 (A): C 181.363 181.363 179.876 1.487 RESID 78 (A): CA 54.216 54.216 54.542 -0.326 RESID 78 (A): CB 16.780 16.780 18.395 -1.615 RESID 78 (A): H 7.448 7.448 7.660 -0.212 RESID 79 (E): N 121.439 121.439 118.614 2.825 RESID 79 (E): C 178.435 178.435 178.578 -0.143 RESID 79 (E): CA 58.108 58.108 58.801 -0.693 RESID 79 (E): CB 28.086 28.086 29.331 -1.245 RESID 79 (E): H 7.703 7.703 7.684 0.019 RESID 80 (W): N 121.542 121.542 122.903 -1.361 RESID 80 (W): C 179.638 179.638 177.627 2.011 RESID 80 (W): CA 61.332 61.332 60.731 0.601 RESID 80 (W): CB 28.839 28.839 29.716 -0.877 RESID 80 (W): H 8.403 8.403 8.805 -0.402 RESID 81 (D): N 120.032 120.032 118.375 1.657 RESID 81 (D): C 178.560 178.560 178.242 0.318 RESID 81 (D): CA 57.136 57.136 56.616 0.520 RESID 81 (D): CB 38.998 38.998 39.671 -0.673 RESID 81 (D): H 8.160 8.160 8.336 -0.176 RESID 82 (R): N 121.010 121.010 119.424 1.586 RESID 82 (R): C 178.218 178.218 178.238 -0.020 RESID 82 (R): CA 58.773 58.773 57.813 0.960 RESID 82 (R): CB 29.634 29.634 29.959 -0.325 RESID 82 (R): H 7.773 7.773 7.380 0.393 RESID 83 (L): N 117.073 117.073 117.932 -0.859 RESID 83 (L): C 176.303 176.303 177.418 -1.115 RESID 83 (L): CA 54.728 54.728 56.058 -1.330 RESID 83 (L): CB 41.595 41.595 42.650 -1.055 RESID 83 (L): H 7.524 7.524 7.810 -0.286 RESID 84 (H): N 117.332 117.332 115.589 1.743 RESID 84 (H): CA 52.667 52.667 52.669 -0.002 RESID 84 (H): CB 26.492 26.492 29.011 -2.519 RESID 84 (H): H 7.605 7.605 7.733 -0.128 RESID 85 (P): C 177.121 177.121 176.863 0.258 RESID 85 (P): CA 62.693 62.693 62.672 0.021 RESID 85 (P): CB 30.970 30.970 32.349 -1.379 RESID 86 (V): N 121.026 121.026 121.803 -0.777 RESID 86 (V): C 176.285 176.285 174.999 1.286 RESID 86 (V): CA 61.702 61.702 62.842 -1.140 RESID 86 (V): CB 31.980 31.980 31.943 0.037 RESID 86 (V): H 8.128 8.128 8.165 -0.037 RESID 87 (H): N 125.331 125.331 125.777 -0.446 RESID 87 (H): CA 55.413 55.413 55.844 -0.432 RESID 87 (H): CB 29.192 29.192 31.336 -2.144 RESID 87 (H): H 8.764 8.764 8.553 0.211 RESID 88 (A): N 127.669 127.669 130.069 -2.400 RESID 88 (A): C 177.486 177.486 177.580 -0.094 RESID 88 (A): CA 51.838 51.838 52.328 -0.490 RESID 88 (A): CB 18.382 18.382 19.303 -0.921 RESID 88 (A): H 8.390 8.390 8.195 0.195 RESID 89 (G): N 109.329 109.329 108.210 1.119 RESID 89 (G): C 171.236 171.236 173.377 -2.141 RESID 89 (G): CA 43.948 43.948 44.155 -0.207 RESID 89 (G): H 7.941 7.941 7.400 0.541 RESID 90 (P): C 176.958 176.958 176.199 0.759 RESID 90 (P): CA 62.511 62.511 62.552 -0.041 RESID 90 (P): CB 31.228 31.228 32.345 -1.117 RESID 91 (I): N 122.182 122.182 122.046 0.136 RESID 91 (I): C 175.783 175.783 176.140 -0.357 RESID 91 (I): CA 59.715 59.715 59.747 -0.032 RESID 91 (I): CB 37.690 37.690 37.869 -0.179 RESID 91 (I): H 8.241 8.241 8.207 0.034 RESID 92 (A): N 130.752 130.752 130.642 0.110 RESID 92 (A): C 175.049 175.049 176.944 -1.895 RESID 92 (A): CA 50.053 50.053 50.913 -0.860 RESID 92 (A): CB 17.025 17.025 18.494 -1.469 RESID 92 (A): H 8.263 8.263 8.366 -0.103 RESID 93 (P): C 178.175 178.175 177.176 0.999 RESID 93 (P): CA 63.531 63.531 64.451 -0.920 RESID 93 (P): CB 30.598 30.598 31.843 -1.246 RESID 94 (G): N 112.274 112.274 103.863 8.411 RESID 94 (G): C 174.269 174.269 173.799 0.470 RESID 94 (G): CA 44.950 44.950 44.897 0.053 RESID 94 (G): H 8.613 8.613 8.099 0.514 RESID 95 (Q): N 120.049 120.049 118.550 1.499 RESID 95 (Q): C 175.195 175.195 174.968 0.227 RESID 95 (Q): CA 54.181 54.181 54.436 -0.255 RESID 95 (Q): CB 28.964 28.964 30.644 -1.680 RESID 95 (Q): H 7.788 7.788 7.792 -0.004 RESID 96 (M): N 121.542 121.542 120.461 1.081 RESID 96 (M): C 176.075 176.075 175.049 1.026 RESID 96 (M): CA 54.302 54.302 53.642 0.660 RESID 96 (M): CB 33.487 33.487 34.861 -1.374 RESID 96 (M): H 8.414 8.414 8.423 -0.009 RESID 97 (R): N 123.895 123.895 125.011 -1.116 RESID 97 (R): C 174.886 174.886 175.354 -0.468 RESID 97 (R): CA 54.851 54.851 56.326 -1.475 RESID 97 (R): CB 29.102 29.102 30.800 -1.698 RESID 97 (R): H 8.668 8.668 8.385 0.283 RESID 98 (E): N 123.454 123.454 123.645 -0.191 RESID 98 (E): C 174.698 174.698 175.296 -0.598 RESID 98 (E): CA 53.934 53.934 54.708 -0.774 RESID 98 (E): CB 28.870 28.870 29.378 -0.508 RESID 98 (E): H 8.640 8.640 8.778 -0.138 RESID 99 (P): C 177.310 177.310 176.199 1.111 RESID 99 (P): CA 62.255 62.255 62.047 0.208 RESID 100 (R): N 122.249 122.249 122.076 0.173 RESID 100 (R): C 178.541 178.541 178.065 0.476 RESID 100 (R): CA 52.791 52.791 54.160 -1.369 RESID 100 (R): CB 29.651 29.651 31.892 -2.241 RESID 100 (R): H 9.705 9.705 8.520 1.185 RESID 101 (G): N 117.171 117.171 108.687 8.484 RESID 101 (G): C 176.082 176.082 176.033 0.049 RESID 101 (G): CA 47.978 47.978 47.534 0.444 RESID 101 (G): H 11.576 11.576 9.357 2.219 RESID 102 (S): N 115.107 115.107 115.982 -0.875 RESID 102 (S): C 176.928 176.928 176.058 0.870 RESID 102 (S): CA 60.505 60.505 61.411 -0.906 RESID 102 (S): CB 61.273 61.273 62.433 -1.160 RESID 102 (S): H 9.200 9.200 8.489 0.711 RESID 103 (D): N 123.327 123.327 122.896 0.431 RESID 103 (D): C 179.792 179.792 178.005 1.787 RESID 103 (D): CA 56.436 56.436 57.155 -0.719 RESID 103 (D): CB 40.660 40.660 40.394 0.266 RESID 103 (D): H 7.313 7.313 7.380 -0.067 RESID 104 (I): N 126.089 126.089 118.983 7.106 RESID 104 (I): C 172.708 172.708 176.514 -3.806 RESID 104 (I): CA 65.268 65.268 64.000 1.268 RESID 104 (I): CB 35.733 35.733 37.421 -1.688 RESID 104 (I): H 7.376 7.376 7.420 -0.044 RESID 105 (A): N 112.574 112.574 118.255 -5.681 RESID 105 (A): C 177.245 177.245 177.571 -0.326 RESID 105 (A): CA 50.158 50.158 51.634 -1.476 RESID 105 (A): CB 17.583 17.583 19.134 -1.551 RESID 105 (A): H 6.905 6.905 7.544 -0.639 RESID 106 (G): N 102.545 102.545 106.854 -4.309 RESID 106 (G): C 173.806 173.806 175.569 -1.763 RESID 106 (G): CA 44.935 44.935 45.744 -0.809 RESID 106 (G): H 6.901 6.901 7.258 -0.357 RESID 107 (T): N 113.545 113.545 114.959 -1.414 RESID 107 (T): C 176.994 176.994 175.595 1.399 RESID 107 (T): CA 63.491 63.491 64.860 -1.369 RESID 107 (T): CB 68.163 68.163 68.931 -0.768 RESID 107 (T): H 8.167 8.167 7.951 0.216 RESID 108 (T): N 106.587 106.587 115.943 -9.356 RESID 108 (T): C 173.286 173.286 173.230 0.056 RESID 108 (T): CA 60.644 60.644 62.573 -1.929 RESID 108 (T): CB 68.841 68.841 69.742 -0.901 RESID 108 (T): H 7.078 7.078 7.640 -0.562 RESID 109 (S): N 112.545 112.545 116.097 -3.552 RESID 109 (S): C 174.072 174.072 173.334 0.738 RESID 109 (S): CA 53.759 53.759 56.595 -2.836 RESID 109 (S): CB 65.925 65.925 65.977 -0.052 RESID 109 (S): H 7.063 7.063 7.699 -0.636 RESID 110 (T): N 113.000 113.000 115.503 -2.503 RESID 110 (T): C 175.876 175.876 175.361 0.515 RESID 110 (T): CA 59.109 59.109 61.234 -2.125 RESID 110 (T): CB 70.769 70.769 70.373 0.396 RESID 110 (T): H 8.787 8.787 8.310 0.477 RESID 111 (L): N 122.955 122.955 125.320 -2.365 RESID 111 (L): C 178.190 178.190 178.170 0.020 RESID 111 (L): CA 57.509 57.509 58.023 -0.514 RESID 111 (L): CB 39.984 39.984 41.331 -1.347 RESID 111 (L): H 8.744 8.744 8.614 0.130 RESID 112 (Q): N 116.038 116.038 118.016 -1.978 RESID 112 (Q): C 179.694 179.694 178.468 1.226 RESID 112 (Q): CA 59.104 59.104 59.435 -0.331 RESID 112 (Q): CB 26.831 26.831 27.430 -0.599 RESID 112 (Q): H 8.087 8.087 8.789 -0.702 RESID 113 (E): N 121.141 121.141 119.499 1.642 RESID 113 (E): C 177.739 177.739 178.929 -1.190 RESID 113 (E): CA 58.363 58.363 59.180 -0.817 RESID 113 (E): CB 28.268 28.268 28.893 -0.625 RESID 113 (E): H 7.597 7.597 8.537 -0.940 RESID 114 (Q): N 118.191 118.191 119.360 -1.169 RESID 114 (Q): C 178.242 178.242 178.653 -0.411 RESID 114 (Q): CA 59.584 59.584 59.469 0.115 RESID 114 (Q): CB 26.944 26.944 28.939 -1.996 RESID 114 (Q): H 7.939 7.939 8.159 -0.220 RESID 115 (I): N 118.450 118.450 120.059 -1.609 RESID 115 (I): C 179.560 179.560 178.185 1.375 RESID 115 (I): CA 65.128 65.128 64.968 0.160 RESID 115 (I): CB 37.374 37.374 37.691 -0.317 RESID 115 (I): H 8.568 8.568 8.662 -0.094 RESID 116 (G): N 111.333 111.333 108.309 3.024 RESID 116 (G): C 176.068 176.068 175.576 0.492 RESID 116 (G): CA 46.753 46.753 46.829 -0.076 RESID 116 (G): H 8.096 8.096 8.122 -0.026 RESID 117 (W): N 121.898 121.898 120.975 0.923 RESID 117 (W): C 178.922 178.922 178.269 0.653 RESID 117 (W): CA 61.621 61.621 58.569 3.052 RESID 117 (W): CB 26.857 26.857 29.477 -2.620 RESID 117 (W): H 8.209 8.209 7.790 0.419 RESID 118 (M): N 116.542 116.542 117.894 -1.352 RESID 118 (M): C 177.388 177.388 177.356 0.032 RESID 118 (M): CA 59.236 59.236 57.806 1.430 RESID 118 (M): CB 33.926 33.926 32.557 1.369 RESID 118 (M): H 8.444 8.444 8.376 0.068 RESID 119 (T): N 105.059 105.059 108.524 -3.465 RESID 119 (T): C 173.698 173.698 174.483 -0.785 RESID 119 (T): CA 60.733 60.733 61.783 -1.050 RESID 119 (T): CB 69.513 69.513 69.374 0.139 RESID 119 (T): H 7.846 7.846 7.830 0.016 RESID 120 (H): N 123.771 123.771 123.531 0.240 RESID 120 (H): CA 56.833 56.833 56.506 0.327 RESID 120 (H): CB 28.064 28.064 31.105 -3.041 RESID 120 (H): H 7.164 7.164 7.713 -0.549 RESID 121 (N): N 119.903 119.903 119.453 0.450 RESID 121 (N): C 172.676 172.676 173.179 -0.503 RESID 121 (N): CA 48.856 48.856 49.988 -1.132 RESID 121 (N): CB 39.097 39.097 38.443 0.654 RESID 121 (N): H 7.343 7.343 7.499 -0.156 RESID 123 (P): C 177.534 177.534 176.295 1.239 RESID 123 (P): CA 63.741 63.741 63.241 0.500 RESID 123 (P): CB 31.775 31.775 32.227 -0.452 RESID 124 (I): N 122.849 122.849 122.380 0.469 RESID 124 (I): C 176.283 176.283 174.716 1.567 RESID 124 (I): CA 58.730 58.730 58.125 0.605 RESID 124 (I): CB 37.233 37.233 38.474 -1.241 RESID 124 (I): H 8.169 8.169 8.582 -0.413 RESID 125 (P): C 176.868 176.868 177.470 -0.602 RESID 125 (P): CA 62.385 62.385 61.976 0.409 RESID 125 (P): CB 27.782 27.782 29.802 -2.020 RESID 126 (V): N 116.294 116.294 118.719 -2.425 RESID 126 (V): C 176.590 176.590 177.216 -0.626 RESID 126 (V): CA 65.363 65.363 65.901 -0.538 RESID 126 (V): CB 29.835 29.835 30.820 -0.985 RESID 126 (V): H 8.970 8.970 8.051 0.919 RESID 127 (G): N 106.447 106.447 108.092 -1.645 RESID 127 (G): C 174.703 174.703 175.696 -0.993 RESID 127 (G): CA 46.749 46.749 47.307 -0.558 RESID 127 (G): H 7.652 7.652 8.544 -0.892 RESID 128 (E): N 121.623 121.623 122.129 -0.506 RESID 128 (E): C 179.564 179.564 178.961 0.603 RESID 128 (E): CA 57.803 57.803 59.122 -1.319 RESID 128 (E): CB 28.431 28.431 29.446 -1.015 RESID 128 (E): H 7.487 7.487 7.517 -0.030 RESID 129 (I): N 121.512 121.512 120.343 1.169 RESID 129 (I): C 176.160 176.160 177.305 -1.145 RESID 129 (I): CA 64.812 64.812 65.024 -0.212 RESID 129 (I): CB 37.048 37.048 37.598 -0.550 RESID 129 (I): H 7.989 7.989 8.021 -0.032 RESID 130 (Y): N 117.173 117.173 119.455 -2.282 RESID 130 (Y): C 178.253 178.253 177.118 1.135 RESID 130 (Y): CA 55.781 55.781 59.854 -4.073 RESID 130 (Y): CB 35.821 35.821 37.800 -1.979 RESID 130 (Y): H 7.165 7.165 7.650 -0.485 RESID 131 (K): N 116.783 116.783 119.445 -2.662 RESID 131 (K): C 177.704 177.704 178.606 -0.902 RESID 131 (K): CA 59.987 59.987 59.741 0.246 RESID 131 (K): CB 31.065 31.065 32.167 -1.102 RESID 131 (K): H 7.893 7.893 7.818 0.075 RESID 132 (R): N 118.109 118.109 119.643 -1.534 RESID 132 (R): C 179.163 179.163 178.787 0.376 RESID 132 (R): CA 59.443 59.443 59.627 -0.184 RESID 132 (R): CB 28.311 28.311 30.019 -1.708 RESID 132 (R): H 7.444 7.444 7.786 -0.342 RESID 133 (W): N 122.208 122.208 118.553 3.655 RESID 133 (W): C 178.412 178.412 178.948 -0.536 RESID 133 (W): CA 57.982 57.982 58.882 -0.900 RESID 133 (W): CB 28.473 28.473 28.611 -0.138 RESID 133 (W): H 7.848 7.848 7.559 0.289 RESID 134 (I): N 119.377 119.377 120.030 -0.653 RESID 134 (I): C 178.229 178.229 178.299 -0.070 RESID 134 (I): CA 64.967 64.967 65.821 -0.854 RESID 134 (I): CB 36.899 36.899 37.505 -0.606 RESID 134 (I): H 8.366 8.366 7.930 0.436 RESID 135 (I): N 121.583 121.583 120.174 1.409 RESID 135 (I): C 178.458 178.458 178.116 0.342 RESID 135 (I): CA 65.759 65.759 65.576 0.183 RESID 135 (I): CB 36.560 36.560 37.629 -1.069 RESID 135 (I): H 8.721 8.721 8.167 0.554 RESID 136 (L): N 122.910 122.910 120.142 2.768 RESID 136 (L): C 180.667 180.667 179.498 1.169 RESID 136 (L): CA 58.390 58.390 58.230 0.160 RESID 136 (L): CB 40.278 40.278 40.586 -0.308 RESID 136 (L): H 8.195 8.195 8.335 -0.140 RESID 137 (G): N 108.295 108.295 107.147 1.148 RESID 137 (G): C 175.559 175.559 176.430 -0.871 RESID 137 (G): CA 47.061 47.061 47.142 -0.081 RESID 137 (G): H 8.105 8.105 8.038 0.067 RESID 138 (L): N 123.082 123.082 122.598 0.484 RESID 138 (L): C 178.850 178.850 178.700 0.150 RESID 138 (L): CA 57.568 57.568 57.790 -0.222 RESID 138 (L): CB 40.986 40.986 41.564 -0.578 RESID 138 (L): H 9.333 9.333 8.357 0.976 RESID 139 (N): N 117.938 117.938 117.665 0.273 RESID 139 (N): C 177.742 177.742 177.565 0.177 RESID 139 (N): CA 56.583 56.583 56.342 0.241 RESID 139 (N): CB 38.574 38.574 38.181 0.393 RESID 139 (N): H 8.607 8.607 8.365 0.242 RESID 140 (K): N 119.634 119.634 119.985 -0.351 RESID 140 (K): C 178.941 178.941 179.223 -0.282 RESID 140 (K): CA 59.532 59.532 59.514 0.018 RESID 140 (K): CB 31.590 31.590 32.437 -0.847 RESID 140 (K): H 7.489 7.489 7.595 -0.106 RESID 141 (I): N 120.495 120.495 120.298 0.197 RESID 141 (I): C 178.242 178.242 177.830 0.412 RESID 141 (I): CA 64.715 64.715 65.516 -0.801 RESID 141 (I): CB 37.361 37.361 37.951 -0.590 RESID 141 (I): H 7.820 7.820 7.980 -0.160 RESID 142 (V): N 118.963 118.963 118.577 0.386 RESID 142 (V): C 178.837 178.837 177.940 0.897 RESID 142 (V): CA 65.102 65.102 65.968 -0.866 RESID 142 (V): CB 30.802 30.802 31.327 -0.525 RESID 142 (V): H 8.420 8.420 8.221 0.199 RESID 143 (R): N 118.110 118.110 118.550 -0.440 RESID 143 (R): C 177.905 177.905 178.513 -0.608 RESID 143 (R): CA 58.020 58.020 58.756 -0.736 RESID 143 (R): CB 29.103 29.103 30.440 -1.337 RESID 143 (R): H 7.513 7.513 8.058 -0.545 RESID 144 (M): N 118.063 118.063 117.125 0.938 RESID 144 (M): CA 57.002 57.002 58.214 -1.212 RESID 144 (M): CB 31.937 31.937 33.572 -1.635 RESID 144 (M): H 7.708 7.708 7.544 0.164 RESID 150 (I): C 175.950 175.950 176.724 -0.774 RESID 150 (I): CA 54.937 54.937 63.265 -8.328 RESID 151 (L): N 121.739 121.739 121.859 -0.120 RESID 151 (L): C 179.081 179.081 177.656 1.425 RESID 151 (L): CA 57.887 57.887 57.438 0.449 RESID 151 (L): CB 40.276 40.276 42.050 -1.774 RESID 151 (L): H 8.088 8.088 7.574 0.514 RESID 152 (D): N 116.919 116.919 116.804 0.115 RESID 152 (D): CA 54.733 54.733 53.475 1.258 RESID 152 (D): CB 37.577 37.577 41.528 -3.951 RESID 152 (D): H 8.280 8.280 7.981 0.299 RESID 154 (R): C 175.767 175.767 175.225 0.542 RESID 154 (R): CA 53.765 53.765 54.397 -0.632 RESID 154 (R): CB 31.828 31.828 33.471 -1.643 RESID 155 (Q): N 127.597 127.597 126.225 1.372 RESID 155 (Q): C 177.138 177.138 175.282 1.856 RESID 155 (Q): CA 55.402 55.402 55.976 -0.574 RESID 155 (Q): CB 26.369 26.369 29.530 -3.162 RESID 155 (Q): H 7.702 7.702 7.803 -0.101 RESID 156 (G): N 116.971 116.971 112.678 4.293 RESID 156 (G): C 173.487 173.487 175.029 -1.542 RESID 156 (G): CA 44.620 44.620 43.056 1.564 RESID 156 (G): H 9.766 9.766 8.512 1.254 RESID 157 (P): C 177.024 177.024 176.974 0.050 RESID 157 (P): CA 65.236 65.236 64.694 0.542 RESID 158 (K): N 115.398 115.398 114.014 1.384 RESID 158 (K): C 175.647 175.647 175.814 -0.167 RESID 158 (K): CA 53.552 53.552 54.994 -1.442 RESID 158 (K): CB 31.288 31.288 32.870 -1.582 RESID 158 (K): H 8.449 8.449 7.950 0.499 RESID 159 (E): N 126.015 126.015 123.216 2.799 RESID 159 (E): C 174.613 174.613 174.899 -0.286 RESID 159 (E): CA 53.094 53.094 53.691 -0.598 RESID 159 (E): CB 30.960 30.960 29.362 1.598 RESID 159 (E): H 6.965 6.965 7.588 -0.623 RESID 160 (P): C 177.549 177.549 177.268 0.281 RESID 160 (P): CA 62.981 62.981 63.205 -0.224 RESID 160 (P): CB 31.569 31.569 32.201 -0.632 RESID 161 (F): N 128.330 128.330 125.459 2.871 RESID 161 (F): C 176.802 176.802 177.196 -0.394 RESID 161 (F): CA 62.509 62.509 62.283 0.226 RESID 161 (F): CB 38.425 38.425 39.749 -1.325 RESID 161 (F): H 9.365 9.365 9.158 0.207 RESID 162 (R): N 115.935 115.935 118.940 -3.005 RESID 162 (R): C 177.306 177.306 177.271 0.035 RESID 162 (R): CA 59.309 59.309 59.376 -0.067 RESID 162 (R): CB 28.973 28.973 29.576 -0.603 RESID 162 (R): H 8.955 8.955 8.513 0.442 RESID 163 (D): N 119.341 119.341 119.565 -0.224 RESID 163 (D): C 178.200 178.200 178.186 0.014 RESID 163 (D): CA 56.673 56.673 57.058 -0.385 RESID 163 (D): CB 39.404 39.404 40.480 -1.076 RESID 163 (D): H 6.915 6.915 7.726 -0.811 RESID 164 (Y): N 124.517 124.517 122.140 2.377 RESID 164 (Y): C 176.010 176.010 176.873 -0.863 RESID 164 (Y): CA 59.022 59.022 61.430 -2.408 RESID 164 (Y): CB 37.334 37.334 38.070 -0.736 RESID 164 (Y): H 7.449 7.449 7.607 -0.158 RESID 165 (V): N 120.308 120.308 119.090 1.218 RESID 165 (V): C 177.809 177.809 177.853 -0.044 RESID 165 (V): CA 66.119 66.119 66.915 -0.796 RESID 165 (V): CB 30.516 30.516 30.785 -0.269 RESID 165 (V): H 8.233 8.233 7.956 0.277 RESID 166 (D): N 118.556 118.556 119.041 -0.485 RESID 166 (D): C 178.967 178.967 178.663 0.304 RESID 166 (D): CA 57.397 57.397 57.385 0.012 RESID 166 (D): CB 40.402 40.402 40.681 -0.279 RESID 166 (D): H 7.477 7.477 7.753 -0.276 RESID 167 (R): N 119.305 119.305 119.081 0.224 RESID 167 (R): C 179.130 179.130 178.738 0.392 RESID 167 (R): CA 59.632 59.632 58.510 1.122 RESID 167 (R): CB 29.301 29.301 29.545 -0.244 RESID 167 (R): H 7.763 7.763 7.941 -0.178 RESID 168 (F): N 124.615 124.615 121.665 2.950 RESID 168 (F): CA 61.879 61.879 61.857 0.022 RESID 168 (F): H 8.964 8.964 8.612 0.352 RESID 193 (N): C 175.073 175.073 173.924 1.149 RESID 193 (N): CA 52.412 52.412 52.846 -0.434 RESID 193 (N): CB 37.527 37.527 39.872 -2.345 RESID 194 (A): N 124.930 124.930 121.988 2.942 RESID 194 (A): C 175.707 175.707 176.997 -1.290 RESID 194 (A): CA 51.299 51.299 51.976 -0.677 RESID 194 (A): CB 17.885 17.885 19.682 -1.797 RESID 194 (A): H 7.170 7.170 7.395 -0.225 RESID 195 (N): N 119.594 119.594 119.701 -0.107 RESID 195 (N): C 172.979 172.979 175.343 -2.364 RESID 195 (N): CA 50.967 50.967 52.117 -1.150 RESID 195 (N): CB 34.808 34.808 37.526 -2.719 RESID 195 (N): H 8.983 8.983 8.385 0.598 RESID 196 (P): C 178.957 178.957 178.191 0.766 RESID 196 (P): CA 66.313 66.313 66.068 0.245 RESID 196 (P): CB 31.188 31.188 31.806 -0.619 RESID 197 (D): N 115.874 115.874 117.603 -1.729 RESID 197 (D): C 179.114 179.114 178.226 0.888 RESID 197 (D): CA 56.882 56.882 56.569 0.313 RESID 197 (D): CB 40.320 40.320 40.612 -0.292 RESID 197 (D): H 7.625 7.625 9.047 -1.422 RESID 198 (C): N 116.924 116.924 119.443 -2.519 RESID 198 (C): C 176.465 176.465 176.066 0.399 RESID 198 (C): CA 63.169 63.169 61.804 1.365 RESID 198 (C): CB 27.167 27.167 28.215 -1.048 RESID 198 (C): H 8.464 8.464 8.192 0.272 RESID 199 (K): N 122.133 122.133 120.581 1.552 RESID 199 (K): C 178.115 178.115 178.280 -0.165 RESID 199 (K): CA 60.964 60.964 60.163 0.800 RESID 199 (K): CB 31.361 31.361 32.232 -0.871 RESID 199 (K): H 9.412 9.412 8.449 0.963 RESID 200 (T): N 113.262 113.262 115.052 -1.790 RESID 200 (T): C 176.415 176.415 176.420 -0.005 RESID 200 (T): CA 66.219 66.219 66.439 -0.220 RESID 200 (T): CB 68.297 68.297 68.474 -0.177 RESID 200 (T): H 7.494 7.494 7.601 -0.107 RESID 201 (I): N 122.732 122.732 120.354 2.378 RESID 201 (I): C 178.415 178.415 177.947 0.468 RESID 201 (I): CA 63.967 63.967 64.289 -0.322 RESID 201 (I): CB 37.242 37.242 37.782 -0.540 RESID 201 (I): H 6.728 6.728 7.100 -0.372 RESID 202 (L): N 119.251 119.251 120.371 -1.120 RESID 202 (L): C 180.658 180.658 179.053 1.605 RESID 202 (L): CA 57.064 57.064 57.690 -0.626 RESID 202 (L): CB 40.987 40.987 41.423 -0.437 RESID 202 (L): H 8.385 8.385 8.459 -0.074 RESID 203 (K): N 119.240 119.240 119.328 -0.088 RESID 203 (K): C 178.347 178.347 176.958 1.389 RESID 203 (K): CA 58.297 58.297 57.305 0.992 RESID 203 (K): CB 30.704 30.704 32.154 -1.450 RESID 203 (K): H 8.395 8.395 8.444 -0.049 RESID 204 (A): N 120.584 120.584 120.981 -0.397 RESID 204 (A): C 178.811 178.811 177.589 1.222 RESID 204 (A): CA 52.939 52.939 51.729 1.210 RESID 204 (A): CB 17.462 17.462 19.226 -1.764 RESID 204 (A): H 7.115 7.115 7.406 -0.291 RESID 205 (L): N 118.684 118.684 119.982 -1.298 RESID 205 (L): C 178.468 178.468 177.808 0.660 RESID 205 (L): CA 55.890 55.890 54.062 1.828 RESID 205 (L): CB 41.404 41.404 42.723 -1.319 RESID 205 (L): H 7.352 7.352 7.189 0.163 RESID 206 (G): N 104.984 104.984 107.562 -2.578 RESID 206 (G): C 171.732 171.732 174.597 -2.865 RESID 206 (G): CA 43.912 43.912 44.185 -0.273 RESID 206 (G): H 7.381 7.381 8.421 -1.040 RESID 207 (P): C 178.227 178.227 177.667 0.560 RESID 207 (P): CA 63.017 63.017 63.830 -0.813 RESID 207 (P): CB 30.945 30.945 32.036 -1.091 RESID 208 (G): N 110.320 110.320 106.506 3.814 RESID 208 (G): C 174.622 174.622 173.527 1.095 RESID 208 (G): CA 44.911 44.911 44.425 0.486 RESID 208 (G): H 8.686 8.686 8.293 0.393 RESID 209 (A): N 123.707 123.707 125.773 -2.066 RESID 209 (A): C 177.737 177.737 177.643 0.094 RESID 209 (A): CA 52.003 52.003 52.353 -0.351 RESID 209 (A): CB 18.744 18.744 19.421 -0.677 RESID 209 (A): H 7.150 7.150 7.799 -0.649 RESID 210 (T): N 113.619 113.619 116.004 -2.385 RESID 210 (T): C 175.876 175.876 176.377 -0.501 RESID 210 (T): CA 60.024 60.024 60.664 -0.640 RESID 210 (T): CB 70.901 70.901 70.675 0.226 RESID 210 (T): H 8.527 8.527 7.997 0.530 RESID 211 (L): N 122.955 122.955 123.611 -0.656 RESID 211 (L): C 179.156 179.156 178.748 0.408 RESID 211 (L): CA 57.708 57.708 58.651 -0.943 RESID 211 (L): CB 40.105 40.105 41.464 -1.359 RESID 211 (L): H 8.744 8.744 8.693 0.051 RESID 212 (E): N 117.895 117.895 117.987 -0.092 RESID 212 (E): C 179.562 179.562 178.726 0.836 RESID 212 (E): CA 59.890 59.890 59.183 0.707 RESID 212 (E): CB 28.175 28.175 28.696 -0.521 RESID 212 (E): H 8.475 8.475 8.793 -0.318 RESID 213 (E): N 120.952 120.952 120.959 -0.007 RESID 213 (E): C 180.145 180.145 178.918 1.227 RESID 213 (E): CA 58.972 58.972 58.993 -0.021 RESID 213 (E): CB 28.702 28.702 29.516 -0.814 RESID 213 (E): H 7.697 7.697 7.482 0.215 RESID 214 (M): N 120.336 120.336 118.679 1.657 RESID 214 (M): C 177.479 177.479 178.773 -1.294 RESID 214 (M): CA 59.799 59.799 59.788 0.011 RESID 214 (M): CB 32.189 32.189 32.743 -0.554 RESID 214 (M): H 8.425 8.425 8.319 0.106 RESID 215 (M): N 117.288 117.288 117.730 -0.442 RESID 215 (M): C 179.727 179.727 178.628 1.099 RESID 215 (M): CA 58.940 58.940 59.788 -0.848 RESID 215 (M): CB 31.779 31.779 32.415 -0.636 RESID 215 (M): H 8.724 8.724 8.483 0.241 RESID 216 (T): N 117.071 117.071 115.924 1.147 RESID 216 (T): C 176.723 176.723 177.175 -0.452 RESID 216 (T): CA 66.075 66.075 66.463 -0.388 RESID 216 (T): CB 68.086 68.086 68.474 -0.388 RESID 216 (T): H 8.249 8.249 7.949 0.300 RESID 217 (A): N 123.326 123.326 124.553 -1.227 RESID 217 (A): C 179.598 179.598 178.498 1.100 RESID 217 (A): CA 54.428 54.428 54.528 -0.100 RESID 217 (A): CB 18.026 18.026 18.485 -0.459 RESID 217 (A): H 7.888 7.888 8.125 -0.237 RESID 218 (C): N 111.345 111.345 116.291 -4.946 RESID 218 (C): C 175.569 175.569 173.972 1.597 RESID 218 (C): CA 59.945 59.945 58.205 1.740 RESID 218 (C): CB 27.627 27.627 28.280 -0.653 RESID 218 (C): H 7.323 7.323 7.718 -0.395 RESID 219 (Q): N 122.489 122.489 121.518 0.971 RESID 219 (Q): C 176.515 176.515 176.324 0.191 RESID 219 (Q): CA 57.867 57.867 57.273 0.594 RESID 219 (Q): CB 27.685 27.685 28.928 -1.243 RESID 219 (Q): H 7.449 7.449 7.424 0.025 RESID 220 (G): N 109.961 109.961 113.351 -3.390 RESID 220 (G): C 174.537 174.537 173.846 0.691 RESID 220 (G): CA 44.908 44.908 45.395 -0.487 RESID 220 (G): H 8.537 8.537 8.652 -0.115 N HA C CA CB H RESID 3 (V): -3.180 ----- 0.317 -0.550 -2.640 -0.078 RESID 4 (Q): -2.200 ----- 1.336 0.037 -0.714 -0.171 RESID 5 (N): 1.810 ----- -0.339 -3.152 -1.538 -0.029 RESID 6 (L): -3.740 ----- 0.515 0.211 0.161 -0.502 RESID 7 (Q): -1.854 ----- -0.415 0.077 -1.331 -1.354 RESID 8 (G): 2.444 ----- 0.164 -0.016 ----- 0.406 RESID 9 (Q): 1.064 ----- -0.357 -1.191 -0.426 -0.180 RESID 10 (M): -1.434 ----- -0.765 0.063 -0.427 -0.217 RESID 11 (V): 2.683 ----- -0.504 0.372 -0.734 0.049 RESID 12 (H): 2.596 ----- ----- 2.793 1.220 1.000 RESID 13 (Q): 2.067 ----- -0.925 -0.727 0.934 -0.291 RESID 14 (A): -1.831 ----- 0.150 -0.574 -1.543 -0.112 RESID 15 (I): -0.064 ----- -1.902 -0.234 -0.426 -0.250 RESID 16 (S): 0.573 ----- -0.176 -1.749 -0.582 -0.033 RESID 17 (P): ----- ----- 1.042 -0.259 -0.591 ----- RESID 18 (R): 0.092 ----- 1.003 -0.733 -0.285 -0.758 RESID 19 (T): 1.441 ----- -0.868 -0.595 -0.779 0.303 RESID 20 (L): -0.681 ----- -0.737 -0.260 -1.239 -0.578 RESID 21 (N): -1.347 ----- -0.199 -0.345 -0.151 0.166 RESID 22 (A): -1.235 ----- ----- -0.688 -0.779 -0.344 RESID 23 (W): ----- ----- -2.204 -2.137 ----- ----- RESID 24 (V): 0.248 ----- 0.167 0.143 0.003 0.099 RESID 25 (K): -3.437 ----- -0.152 -1.093 -1.688 0.081 RESID 26 (V): ----- ----- -0.577 -1.292 ----- ----- RESID 27 (V): 1.140 ----- 1.409 -0.865 ----- -0.193 RESID 28 (E): 1.036 ----- -0.395 -0.476 -0.501 0.630 RESID 29 (E): -2.138 ----- -0.362 -0.037 -0.342 0.003 RESID 30 (K): -4.039 ----- 1.036 0.936 1.529 0.012 RESID 31 (A): 0.084 ----- -2.898 -1.843 -1.488 0.487 RESID 32 (F): -0.283 ----- 0.298 2.982 -1.008 0.091 RESID 33 (S): -5.130 ----- -1.443 -0.830 -0.739 -0.337 RESID 34 (P): ----- ----- 0.076 0.250 -1.002 ----- RESID 35 (E): -0.181 ----- -1.331 -0.760 -0.162 -0.148 RESID 36 (V): -2.581 ----- -0.685 -1.773 -0.732 0.237 RESID 37 (I): -0.744 ----- 0.477 0.039 -1.483 -0.103 RESID 38 (P): ----- ----- 1.162 -0.994 -1.965 ----- RESID 39 (M): -0.695 ----- -0.990 -0.013 -0.622 -0.554 RESID 40 (F): 0.247 ----- 1.593 -0.006 -1.395 -0.130 RESID 41 (S): -0.801 ----- -0.715 0.657 ----- 0.210 RESID 42 (A): -3.053 ----- 0.153 -0.442 -1.195 0.105 RESID 43 (L): ----- ----- -1.483 -1.207 ----- ----- RESID 44 (S): -2.234 ----- 0.338 -0.167 0.406 -0.499 RESID 45 (E): 3.300 ----- 1.063 0.258 -1.120 -0.110 RESID 46 (G): 4.660 ----- 0.057 0.499 ----- 0.784 RESID 47 (A): -4.582 ----- 1.198 0.667 -0.129 -0.076 RESID 48 (T): -6.745 ----- 0.071 -0.876 0.622 0.623 RESID 49 (P): ----- ----- -1.652 0.400 -1.910 ----- RESID 50 (Q): -0.801 ----- 1.117 0.521 -0.228 0.411 RESID 51 (D): 0.468 ----- -0.786 0.021 0.158 0.306 RESID 52 (L): 1.021 ----- 0.089 -0.259 -2.421 -0.314 RESID 53 (N): 0.885 ----- 0.663 0.193 -0.615 0.155 RESID 54 (T): 1.865 ----- 0.263 0.096 -0.931 0.379 RESID 55 (M): 0.339 ----- 0.651 2.361 0.300 -0.108 RESID 56 (L): 1.207 ----- -0.502 -0.250 -1.387 0.440 RESID 57 (N): -1.268 ----- -0.799 -1.632 -1.028 -0.251 RESID 58 (T): -2.327 ----- -1.049 -1.189 -0.046 -0.350 RESID 59 (V): 4.806 ----- -0.430 2.242 -1.258 -0.235 RESID 60 (G): 2.626 ----- -0.811 -2.361 ----- 0.653 RESID 61 (G): 1.074 ----- -1.408 -0.983 ----- -0.050 RESID 62 (H): -3.844 ----- ----- -0.246 0.433 0.622 RESID 63 (Q): -4.107 ----- 1.729 0.816 -1.111 0.347 RESID 64 (A): -0.813 ----- 1.437 0.144 -0.883 0.203 RESID 65 (A): 1.943 ----- -0.093 -0.509 -0.986 -0.193 RESID 66 (M): -1.935 ----- 0.410 -1.023 -1.555 -0.232 RESID 67 (Q): 1.468 ----- 0.102 -0.394 -1.174 -0.042 RESID 68 (M): -0.860 ----- 1.317 0.609 -0.611 -0.096 RESID 69 (L): 3.475 ----- -0.404 0.541 -0.464 -0.109 RESID 70 (K): -0.774 ----- 0.285 -0.721 -1.497 -0.046 RESID 71 (E): 0.914 ----- 0.205 -0.303 -1.189 0.203 RESID 72 (T): 0.218 ----- -0.454 -0.320 -0.711 0.076 RESID 73 (I): 0.658 ----- -0.759 -0.462 -0.822 -0.298 RESID 74 (N): -0.725 ----- 1.085 -0.453 -0.667 -0.448 RESID 75 (E): 1.230 ----- 0.902 -0.365 -1.023 -0.008 RESID 76 (E): 1.689 ----- 0.942 -0.586 -2.033 -0.028 RESID 77 (A): 3.033 ----- -0.673 -0.471 -1.305 0.373 RESID 78 (A): -1.025 ----- 1.487 -0.326 -1.615 -0.212 RESID 79 (E): 2.825 ----- -0.143 -0.693 -1.245 0.019 RESID 80 (W): -1.361 ----- 2.011 0.601 -0.877 -0.402 RESID 81 (D): 1.657 ----- 0.318 0.520 -0.673 -0.176 RESID 82 (R): 1.586 ----- -0.020 0.960 -0.325 0.393 RESID 83 (L): -0.859 ----- -1.115 -1.330 -1.055 -0.286 RESID 84 (H): 1.743 ----- ----- -0.002 -2.519 -0.128 RESID 85 (P): ----- ----- 0.258 0.021 -1.379 ----- RESID 86 (V): -0.777 ----- 1.286 -1.140 0.037 -0.037 RESID 87 (H): -0.446 ----- ----- -0.432 -2.144 0.211 RESID 88 (A): -2.400 ----- -0.094 -0.490 -0.921 0.195 RESID 89 (G): 1.119 ----- -2.141 -0.207 ----- 0.541 RESID 90 (P): ----- ----- 0.759 -0.041 -1.117 ----- RESID 91 (I): 0.136 ----- -0.357 -0.032 -0.179 0.034 RESID 92 (A): 0.110 ----- -1.895 -0.860 -1.469 -0.103 RESID 93 (P): ----- ----- 0.999 -0.920 -1.246 ----- RESID 94 (G): 8.411 ----- 0.470 0.053 ----- 0.514 RESID 95 (Q): 1.499 ----- 0.227 -0.255 -1.680 -0.004 RESID 96 (M): 1.081 ----- 1.026 0.660 -1.374 -0.009 RESID 97 (R): -1.116 ----- -0.468 -1.475 -1.698 0.283 RESID 98 (E): -0.191 ----- -0.598 -0.774 -0.508 -0.138 RESID 99 (P): ----- ----- 1.111 0.208 ----- ----- RESID 100 (R): 0.173 ----- 0.476 -1.369 -2.241 1.185 RESID 101 (G): 8.484 ----- 0.049 0.444 ----- 2.219 RESID 102 (S): -0.875 ----- 0.870 -0.906 -1.160 0.711 RESID 103 (D): 0.431 ----- 1.787 -0.719 0.266 -0.067 RESID 104 (I): 7.106 ----- -3.806 1.268 -1.688 -0.044 RESID 105 (A): -5.681 ----- -0.326 -1.476 -1.551 -0.639 RESID 106 (G): -4.309 ----- -1.763 -0.809 ----- -0.357 RESID 107 (T): -1.414 ----- 1.399 -1.369 -0.768 0.216 RESID 108 (T): -9.356 ----- 0.056 -1.929 -0.901 -0.562 RESID 109 (S): -3.552 ----- 0.738 -2.836 -0.052 -0.636 RESID 110 (T): -2.503 ----- 0.515 -2.125 0.396 0.477 RESID 111 (L): -2.365 ----- 0.020 -0.514 -1.347 0.130 RESID 112 (Q): -1.978 ----- 1.226 -0.331 -0.599 -0.702 RESID 113 (E): 1.642 ----- -1.190 -0.817 -0.625 -0.940 RESID 114 (Q): -1.169 ----- -0.411 0.115 -1.996 -0.220 RESID 115 (I): -1.609 ----- 1.375 0.160 -0.317 -0.094 RESID 116 (G): 3.024 ----- 0.492 -0.076 ----- -0.026 RESID 117 (W): 0.923 ----- 0.653 3.052 -2.620 0.419 RESID 118 (M): -1.352 ----- 0.032 1.430 1.369 0.068 RESID 119 (T): -3.465 ----- -0.785 -1.050 0.139 0.016 RESID 120 (H): 0.240 ----- ----- 0.327 -3.041 -0.549 RESID 121 (N): 0.450 ----- -0.503 -1.132 0.654 -0.156 RESID 123 (P): ----- ----- 1.239 0.500 -0.452 ----- RESID 124 (I): 0.469 ----- 1.567 0.605 -1.241 -0.413 RESID 125 (P): ----- ----- -0.602 0.409 -2.020 ----- RESID 126 (V): -2.425 ----- -0.626 -0.538 -0.985 0.919 RESID 127 (G): -1.645 ----- -0.993 -0.558 ----- -0.892 RESID 128 (E): -0.506 ----- 0.603 -1.319 -1.015 -0.030 RESID 129 (I): 1.169 ----- -1.145 -0.212 -0.550 -0.032 RESID 130 (Y): -2.282 ----- 1.135 -4.073 -1.979 -0.485 RESID 131 (K): -2.662 ----- -0.902 0.246 -1.102 0.075 RESID 132 (R): -1.534 ----- 0.376 -0.184 -1.708 -0.342 RESID 133 (W): 3.655 ----- -0.536 -0.900 -0.138 0.289 RESID 134 (I): -0.653 ----- -0.070 -0.854 -0.606 0.436 RESID 135 (I): 1.409 ----- 0.342 0.183 -1.069 0.554 RESID 136 (L): 2.768 ----- 1.169 0.160 -0.308 -0.140 RESID 137 (G): 1.148 ----- -0.871 -0.081 ----- 0.067 RESID 138 (L): 0.484 ----- 0.150 -0.222 -0.578 0.976 RESID 139 (N): 0.273 ----- 0.177 0.241 0.393 0.242 RESID 140 (K): -0.351 ----- -0.282 0.018 -0.847 -0.106 RESID 141 (I): 0.197 ----- 0.412 -0.801 -0.590 -0.160 RESID 142 (V): 0.386 ----- 0.897 -0.866 -0.525 0.199 RESID 143 (R): -0.440 ----- -0.608 -0.736 -1.337 -0.545 RESID 144 (M): 0.938 ----- ----- -1.212 -1.635 0.164 RESID 150 (I): ----- ----- -0.774 -8.328 ----- ----- RESID 151 (L): -0.120 ----- 1.425 0.449 -1.774 0.514 RESID 152 (D): 0.115 ----- ----- 1.258 -3.951 0.299 RESID 154 (R): ----- ----- 0.542 -0.632 -1.643 ----- RESID 155 (Q): 1.372 ----- 1.856 -0.574 -3.162 -0.101 RESID 156 (G): 4.293 ----- -1.542 1.564 ----- 1.254 RESID 157 (P): ----- ----- 0.050 0.542 ----- ----- RESID 158 (K): 1.384 ----- -0.167 -1.442 -1.582 0.499 RESID 159 (E): 2.799 ----- -0.286 -0.598 1.598 -0.623 RESID 160 (P): ----- ----- 0.281 -0.224 -0.632 ----- RESID 161 (F): 2.871 ----- -0.394 0.226 -1.325 0.207 RESID 162 (R): -3.005 ----- 0.035 -0.067 -0.603 0.442 RESID 163 (D): -0.224 ----- 0.014 -0.385 -1.076 -0.811 RESID 164 (Y): 2.377 ----- -0.863 -2.408 -0.736 -0.158 RESID 165 (V): 1.218 ----- -0.044 -0.796 -0.269 0.277 RESID 166 (D): -0.485 ----- 0.304 0.012 -0.279 -0.276 RESID 167 (R): 0.224 ----- 0.392 1.122 -0.244 -0.178 RESID 168 (F): 2.950 ----- ----- 0.022 ----- 0.352 RESID 193 (N): ----- ----- 1.149 -0.434 -2.345 ----- RESID 194 (A): 2.942 ----- -1.290 -0.677 -1.797 -0.225 RESID 195 (N): -0.107 ----- -2.364 -1.150 -2.719 0.598 RESID 196 (P): ----- ----- 0.766 0.245 -0.619 ----- RESID 197 (D): -1.729 ----- 0.888 0.313 -0.292 -1.422 RESID 198 (C): -2.519 ----- 0.399 1.365 -1.048 0.272 RESID 199 (K): 1.552 ----- -0.165 0.800 -0.871 0.963 RESID 200 (T): -1.790 ----- -0.005 -0.220 -0.177 -0.107 RESID 201 (I): 2.378 ----- 0.468 -0.322 -0.540 -0.372 RESID 202 (L): -1.120 ----- 1.605 -0.626 -0.437 -0.074 RESID 203 (K): -0.088 ----- 1.389 0.992 -1.450 -0.049 RESID 204 (A): -0.397 ----- 1.222 1.210 -1.764 -0.291 RESID 205 (L): -1.298 ----- 0.660 1.828 -1.319 0.163 RESID 206 (G): -2.578 ----- -2.865 -0.273 ----- -1.040 RESID 207 (P): ----- ----- 0.560 -0.813 -1.091 ----- RESID 208 (G): 3.814 ----- 1.095 0.486 ----- 0.393 RESID 209 (A): -2.066 ----- 0.094 -0.351 -0.677 -0.649 RESID 210 (T): -2.385 ----- -0.501 -0.640 0.226 0.530 RESID 211 (L): -0.656 ----- 0.408 -0.943 -1.359 0.051 RESID 212 (E): -0.092 ----- 0.836 0.707 -0.521 -0.318 RESID 213 (E): -0.007 ----- 1.227 -0.021 -0.814 0.215 RESID 214 (M): 1.657 ----- -1.294 0.011 -0.554 0.106 RESID 215 (M): -0.442 ----- 1.099 -0.848 -0.636 0.241 RESID 216 (T): 1.147 ----- -0.452 -0.388 -0.388 0.300 RESID 217 (A): -1.227 ----- 1.100 -0.100 -0.459 -0.237 RESID 218 (C): -4.946 ----- 1.597 1.740 -0.653 -0.395 RESID 219 (Q): 0.971 ----- 0.191 0.594 -1.243 0.025 RESID 220 (G): -3.390 ----- 0.691 -0.487 ----- -0.115 DATA CS_STAT_INFO N RMS: 2.470 ppm Count: 168 Average Difference: 0.099 +/- 2.475 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.000 ppm Count: 179 Average Difference: -0.050 +/- 1.001 ppm DATA CS_STAT_INFO CA RMS: 1.182 ppm Count: 188 Average Difference: 0.297 +/- 1.146 ppm DATA CS_STAT_INFO CB RMS: 1.274 ppm Count: 164 Average Difference: 0.912 +/- 0.892 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 168 Average Difference: -0.015 +/- 0.464 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 116.843 4.954 RESID 2 (I): C 175.076 175.076 174.590 0.486 RESID 2 (I): CA 60.065 60.065 59.590 0.475 RESID 2 (I): CB 36.922 36.922 41.195 -4.273 RESID 2 (I): H 8.833 8.833 7.908 0.925 RESID 3 (V): N 123.386 123.386 123.100 0.286 RESID 3 (V): C 173.600 173.600 173.888 -0.288 RESID 3 (V): CA 58.889 58.889 60.355 -1.466 RESID 3 (V): CB 34.329 34.329 36.313 -1.984 RESID 3 (V): H 8.866 8.866 9.062 -0.196 RESID 4 (Q): N 122.509 122.509 121.936 0.573 RESID 4 (Q): C 176.878 176.878 175.284 1.594 RESID 4 (Q): CA 54.598 54.598 54.139 0.459 RESID 4 (Q): CB 29.830 29.830 29.729 0.101 RESID 4 (Q): H 8.295 8.295 8.421 -0.126 RESID 5 (N): N 124.919 124.919 121.373 3.546 RESID 5 (N): C 177.265 177.265 177.391 -0.126 RESID 5 (N): CA 50.735 50.735 53.510 -2.775 RESID 5 (N): CB 38.044 38.044 39.749 -1.705 RESID 5 (N): H 8.826 8.826 8.864 -0.038 RESID 6 (L): N 119.054 119.054 122.506 -3.452 RESID 6 (L): C 178.117 178.117 177.725 0.392 RESID 6 (L): CA 57.091 57.091 56.801 0.290 RESID 6 (L): CB 40.486 40.486 40.373 0.113 RESID 6 (L): H 8.122 8.122 8.548 -0.426 RESID 7 (Q): N 116.418 116.418 118.708 -2.290 RESID 7 (Q): C 176.219 176.219 176.572 -0.353 RESID 7 (Q): CA 55.744 55.744 55.513 0.231 RESID 7 (Q): CB 27.704 27.704 29.426 -1.722 RESID 7 (Q): H 7.508 7.508 8.861 -1.353 RESID 8 (G): N 108.195 108.195 107.760 0.435 RESID 8 (G): C 174.173 174.173 174.127 0.046 RESID 8 (G): CA 44.989 44.989 44.873 0.116 RESID 8 (G): H 8.030 8.030 7.790 0.240 RESID 9 (Q): N 120.479 120.479 120.093 0.386 RESID 9 (Q): C 175.131 175.131 175.693 -0.562 RESID 9 (Q): CA 53.889 53.889 55.147 -1.258 RESID 9 (Q): CB 28.735 28.735 29.682 -0.947 RESID 9 (Q): H 7.856 7.856 7.746 0.110 RESID 10 (M): N 121.290 121.290 122.393 -1.103 RESID 10 (M): C 175.928 175.928 176.553 -0.625 RESID 10 (M): CA 53.759 53.759 53.686 0.073 RESID 10 (M): CB 30.347 30.347 30.907 -0.559 RESID 10 (M): H 8.403 8.403 8.606 -0.203 RESID 11 (V): N 120.364 120.364 115.583 4.781 RESID 11 (V): C 174.208 174.208 173.830 0.378 RESID 11 (V): CA 59.235 59.235 58.522 0.713 RESID 11 (V): CB 34.606 34.606 35.731 -1.125 RESID 11 (V): H 9.036 9.036 8.841 0.196 RESID 12 (H): N 121.877 121.877 122.193 -0.316 RESID 12 (H): CA 56.827 56.827 56.527 0.300 RESID 12 (H): CB 31.713 31.713 30.809 0.904 RESID 12 (H): H 8.642 8.642 8.660 -0.018 RESID 13 (Q): N 126.102 126.102 126.825 -0.723 RESID 13 (Q): C 173.703 173.703 174.342 -0.639 RESID 13 (Q): CA 53.626 53.626 54.330 -0.704 RESID 13 (Q): CB 31.524 31.524 30.871 0.653 RESID 13 (Q): H 7.905 7.905 7.923 -0.018 RESID 14 (A): N 125.798 125.798 126.922 -1.124 RESID 14 (A): C 178.115 178.115 177.939 0.176 RESID 14 (A): CA 51.739 51.739 52.325 -0.586 RESID 14 (A): CB 18.009 18.009 19.695 -1.686 RESID 14 (A): H 8.248 8.248 8.413 -0.165 RESID 15 (I): N 121.853 121.853 123.137 -1.284 RESID 15 (I): C 174.670 174.670 176.339 -1.669 RESID 15 (I): CA 61.604 61.604 62.082 -0.478 RESID 15 (I): CB 37.613 37.613 38.172 -0.559 RESID 15 (I): H 8.207 8.207 8.448 -0.241 RESID 16 (S): N 123.681 123.681 123.030 0.651 RESID 16 (S): C 174.298 174.298 174.312 -0.014 RESID 16 (S): CA 55.823 55.823 58.000 -2.177 RESID 16 (S): CB 63.057 63.057 63.519 -0.462 RESID 16 (S): H 8.391 8.391 8.227 0.164 RESID 17 (P): C 178.827 178.827 178.306 0.521 RESID 17 (P): CA 65.038 65.038 65.611 -0.573 RESID 17 (P): CB 31.142 31.142 31.862 -0.720 RESID 18 (R): N 116.467 116.467 116.898 -0.431 RESID 18 (R): C 179.351 179.351 178.336 1.015 RESID 18 (R): CA 58.853 58.853 59.984 -1.131 RESID 18 (R): CB 28.926 28.926 29.809 -0.883 RESID 18 (R): H 7.914 7.914 8.663 -0.749 RESID 19 (T): N 119.838 119.838 115.804 4.034 RESID 19 (T): C 175.796 175.796 176.456 -0.660 RESID 19 (T): CA 65.919 65.919 65.817 0.103 RESID 19 (T): CB 67.762 67.762 68.269 -0.507 RESID 19 (T): H 7.620 7.620 7.341 0.279 RESID 20 (L): N 121.383 121.383 123.060 -1.677 RESID 20 (L): C 178.591 178.591 179.602 -1.011 RESID 20 (L): CA 57.802 57.802 58.130 -0.328 RESID 20 (L): CB 40.426 40.426 41.727 -1.301 RESID 20 (L): H 7.963 7.963 8.586 -0.623 RESID 21 (N): N 116.284 116.284 117.580 -1.296 RESID 21 (N): C 177.526 177.526 177.720 -0.194 RESID 21 (N): CA 55.679 55.679 56.013 -0.334 RESID 21 (N): CB 37.657 37.657 37.830 -0.173 RESID 21 (N): H 8.518 8.518 8.335 0.183 RESID 22 (A): N 122.464 122.464 123.682 -1.218 RESID 22 (A): CA 54.486 54.486 55.178 -0.692 RESID 22 (A): CB 17.409 17.409 18.185 -0.776 RESID 22 (A): H 7.686 7.686 8.018 -0.332 RESID 23 (W): C 175.906 175.906 178.141 -2.235 RESID 23 (W): CA 58.118 58.118 60.028 -1.910 RESID 24 (V): N 118.364 118.364 119.356 -0.992 RESID 24 (V): C 178.306 178.306 177.554 0.752 RESID 24 (V): CA 66.121 66.121 66.108 0.013 RESID 24 (V): CB 30.675 30.675 31.829 -1.154 RESID 24 (V): H 8.211 8.211 8.210 0.001 RESID 25 (K): N 118.058 118.058 120.480 -2.422 RESID 25 (K): C 178.704 178.704 178.519 0.185 RESID 25 (K): CA 58.386 58.386 58.535 -0.148 RESID 25 (K): CB 30.792 30.792 31.887 -1.095 RESID 25 (K): H 7.664 7.664 7.537 0.127 RESID 26 (V): C 177.469 177.469 178.084 -0.615 RESID 26 (V): CA 65.601 65.601 66.844 -1.242 RESID 27 (V): N 120.450 120.450 119.097 1.353 RESID 27 (V): C 179.017 179.017 177.442 1.575 RESID 27 (V): CA 65.332 65.332 66.394 -1.062 RESID 27 (V): H 7.267 7.267 7.318 -0.051 RESID 28 (E): N 120.013 120.013 118.929 1.084 RESID 28 (E): C 178.548 178.548 179.241 -0.693 RESID 28 (E): CA 58.829 58.829 59.361 -0.532 RESID 28 (E): CB 28.996 28.996 29.533 -0.537 RESID 28 (E): H 8.152 8.152 7.506 0.646 RESID 29 (E): N 116.341 116.341 118.279 -1.938 RESID 29 (E): C 178.425 178.425 178.624 -0.199 RESID 29 (E): CA 58.074 58.074 58.095 -0.021 RESID 29 (E): CB 29.963 29.963 30.440 -0.477 RESID 29 (E): H 8.016 8.016 8.024 -0.008 RESID 30 (K): N 115.917 115.917 119.494 -3.577 RESID 30 (K): C 176.723 176.723 175.677 1.046 RESID 30 (K): CA 54.979 54.979 54.022 0.957 RESID 30 (K): CB 31.428 31.428 29.909 1.519 RESID 30 (K): H 8.305 8.305 8.259 0.046 RESID 31 (A): N 123.568 123.568 123.354 0.214 RESID 31 (A): C 174.002 174.002 176.702 -2.700 RESID 31 (A): CA 52.659 52.659 54.466 -1.807 RESID 31 (A): CB 16.561 16.561 18.495 -1.934 RESID 31 (A): H 7.776 7.776 7.282 0.494 RESID 32 (F): N 113.734 113.734 117.629 -3.895 RESID 32 (F): C 174.655 174.655 174.475 0.180 RESID 32 (F): CA 57.609 57.609 55.931 1.678 RESID 32 (F): CB 36.684 36.684 37.979 -1.295 RESID 32 (F): H 7.165 7.165 8.113 -0.948 RESID 33 (S): N 114.771 114.771 118.986 -4.215 RESID 33 (S): C 173.330 173.330 174.178 -0.848 RESID 33 (S): CA 56.575 56.575 57.523 -0.948 RESID 33 (S): CB 62.710 62.710 63.353 -0.643 RESID 33 (S): H 7.103 7.103 7.549 -0.446 RESID 34 (P): C 178.587 178.587 178.378 0.209 RESID 34 (P): CA 65.758 65.758 65.342 0.416 RESID 34 (P): CB 30.853 30.853 31.778 -0.925 RESID 35 (E): N 116.146 116.146 117.444 -1.298 RESID 35 (E): C 177.344 177.344 178.702 -1.358 RESID 35 (E): CA 58.325 58.325 58.954 -0.629 RESID 35 (E): CB 28.896 28.896 29.077 -0.181 RESID 35 (E): H 8.524 8.524 8.827 -0.303 RESID 36 (V): N 117.234 117.234 119.615 -2.381 RESID 36 (V): C 176.812 176.812 177.833 -1.021 RESID 36 (V): CA 64.662 64.662 66.087 -1.425 RESID 36 (V): CB 30.815 30.815 31.719 -0.904 RESID 36 (V): H 8.182 8.182 7.948 0.234 RESID 37 (I): N 119.576 119.576 120.668 -1.092 RESID 37 (I): C 175.364 175.364 175.066 0.298 RESID 37 (I): CA 67.294 67.294 66.381 0.913 RESID 37 (I): CB 34.073 34.073 35.143 -1.070 RESID 37 (I): H 7.438 7.438 7.590 -0.152 RESID 38 (P): C 180.208 180.208 179.053 1.155 RESID 38 (P): CA 64.949 64.949 65.900 -0.951 RESID 38 (P): CB 29.647 29.647 31.530 -1.883 RESID 39 (M): N 116.366 116.366 116.582 -0.216 RESID 39 (M): C 177.328 177.328 178.333 -1.005 RESID 39 (M): CA 57.774 57.774 57.518 0.256 RESID 39 (M): CB 31.107 31.107 31.664 -0.557 RESID 39 (M): H 7.018 7.018 7.526 -0.508 RESID 40 (F): N 120.980 120.980 121.067 -0.087 RESID 40 (F): C 178.739 178.739 177.108 1.631 RESID 40 (F): CA 61.458 61.458 61.554 -0.096 RESID 40 (F): CB 37.615 37.615 38.773 -1.158 RESID 40 (F): H 8.748 8.748 8.983 -0.235 RESID 41 (S): N 114.837 114.837 115.531 -0.694 RESID 41 (S): C 175.784 175.784 176.675 -0.891 RESID 41 (S): CA 61.979 61.979 61.190 0.789 RESID 41 (S): H 8.327 8.327 8.063 0.264 RESID 42 (A): N 122.409 122.409 124.976 -2.567 RESID 42 (A): C 180.423 180.423 179.970 0.453 RESID 42 (A): CA 54.191 54.191 54.570 -0.379 RESID 42 (A): CB 17.418 17.418 18.548 -1.130 RESID 42 (A): H 7.703 7.703 7.564 0.139 RESID 43 (L): C 176.663 176.663 178.277 -1.614 RESID 43 (L): CA 55.701 55.701 56.929 -1.228 RESID 44 (S): N 109.630 109.630 112.174 -2.544 RESID 44 (S): C 174.789 174.789 173.615 1.174 RESID 44 (S): CA 57.060 57.060 57.267 -0.206 RESID 44 (S): CB 62.801 62.801 62.224 0.577 RESID 44 (S): H 7.083 7.083 7.536 -0.453 RESID 45 (E): N 125.573 125.573 121.297 4.276 RESID 45 (E): C 178.209 178.209 177.313 0.896 RESID 45 (E): CA 57.828 57.828 57.473 0.355 RESID 45 (E): CB 28.286 28.286 29.358 -1.072 RESID 45 (E): H 7.005 7.005 7.081 -0.076 RESID 46 (G): N 115.883 115.883 111.294 4.589 RESID 46 (G): C 174.335 174.335 174.263 0.072 RESID 46 (G): CA 45.438 45.438 45.042 0.396 RESID 46 (G): H 9.218 9.218 8.718 0.500 RESID 47 (A): N 120.289 120.289 124.567 -4.278 RESID 47 (A): C 178.457 178.457 177.044 1.413 RESID 47 (A): CA 52.699 52.699 52.105 0.595 RESID 47 (A): CB 19.300 19.300 19.512 -0.212 RESID 47 (A): H 7.425 7.425 7.438 -0.013 RESID 48 (T): N 109.456 109.456 115.813 -6.357 RESID 48 (T): C 174.625 174.625 174.626 -0.001 RESID 48 (T): CA 59.497 59.497 60.260 -0.763 RESID 48 (T): CB 68.913 68.913 68.837 0.076 RESID 48 (T): H 8.714 8.714 8.074 0.640 RESID 49 (P): C 176.943 176.943 178.355 -1.412 RESID 49 (P): CA 66.751 66.751 66.263 0.489 RESID 49 (P): CB 29.736 29.736 31.612 -1.876 RESID 50 (Q): N 116.430 116.430 117.370 -0.940 RESID 50 (Q): C 178.919 178.919 177.836 1.083 RESID 50 (Q): CA 59.693 59.693 59.017 0.676 RESID 50 (Q): CB 28.084 28.084 27.988 0.095 RESID 50 (Q): H 8.343 8.343 8.540 -0.197 RESID 51 (D): N 120.777 120.777 120.571 0.206 RESID 51 (D): C 178.224 178.224 179.085 -0.861 RESID 51 (D): CA 57.243 57.243 57.374 -0.131 RESID 51 (D): CB 40.659 40.659 40.547 0.112 RESID 51 (D): H 7.911 7.911 7.715 0.196 RESID 52 (L): N 120.348 120.348 119.920 0.428 RESID 52 (L): C 178.982 178.982 179.001 -0.019 RESID 52 (L): CA 57.719 57.719 58.225 -0.506 RESID 52 (L): CB 39.370 39.370 41.788 -2.417 RESID 52 (L): H 8.047 8.047 8.364 -0.317 RESID 53 (N): N 118.184 118.184 117.611 0.573 RESID 53 (N): C 178.149 178.149 177.955 0.194 RESID 53 (N): CA 56.040 56.040 56.372 -0.332 RESID 53 (N): CB 36.716 36.716 38.321 -1.605 RESID 53 (N): H 8.598 8.598 8.411 0.187 RESID 54 (T): N 120.221 120.221 118.807 1.414 RESID 54 (T): C 177.093 177.093 176.758 0.335 RESID 54 (T): CA 66.747 66.747 66.747 -0.000 RESID 54 (T): CB 67.605 67.605 68.911 -1.306 RESID 54 (T): H 8.376 8.376 8.079 0.297 RESID 55 (M): N 120.351 120.351 119.845 0.506 RESID 55 (M): C 179.471 179.471 178.964 0.507 RESID 55 (M): CA 59.922 59.922 57.875 2.047 RESID 55 (M): CB 32.091 32.091 31.847 0.244 RESID 55 (M): H 7.899 7.899 7.963 -0.064 RESID 56 (L): N 121.056 121.056 119.631 1.425 RESID 56 (L): C 178.977 178.977 179.547 -0.570 RESID 56 (L): CA 57.792 57.792 57.516 0.276 RESID 56 (L): CB 40.223 40.223 41.407 -1.184 RESID 56 (L): H 8.531 8.531 8.013 0.518 RESID 57 (N): N 116.462 116.462 118.546 -2.084 RESID 57 (N): C 177.102 177.102 177.980 -0.878 RESID 57 (N): CA 54.773 54.773 56.530 -1.757 RESID 57 (N): CB 37.592 37.592 38.707 -1.115 RESID 57 (N): H 8.376 8.376 8.614 -0.238 RESID 58 (T): N 111.759 111.759 116.190 -4.431 RESID 58 (T): C 174.958 174.958 175.594 -0.636 RESID 58 (T): CA 63.640 63.640 65.989 -2.349 RESID 58 (T): CB 69.069 69.069 69.293 -0.224 RESID 58 (T): H 7.485 7.485 7.869 -0.384 RESID 59 (V): N 120.111 120.111 115.993 4.118 RESID 59 (V): C 175.994 175.994 176.614 -0.620 RESID 59 (V): CA 62.564 62.564 59.942 2.622 RESID 59 (V): CB 30.523 30.523 30.844 -0.321 RESID 59 (V): H 7.304 7.304 7.506 -0.202 RESID 60 (G): N 113.268 113.268 111.140 2.128 RESID 60 (G): C 174.472 174.472 175.273 -0.801 RESID 60 (G): CA 44.892 44.892 47.209 -2.317 RESID 60 (G): H 8.192 8.192 7.496 0.696 RESID 61 (G): N 108.982 108.982 108.523 0.459 RESID 61 (G): C 173.931 173.931 175.395 -1.464 RESID 61 (G): CA 44.891 44.891 45.995 -1.104 RESID 61 (G): H 8.208 8.208 8.393 -0.185 RESID 62 (H): N 119.366 119.366 122.190 -2.824 RESID 62 (H): CA 55.375 55.375 55.978 -0.603 RESID 62 (H): CB 28.338 28.338 27.743 0.595 RESID 62 (H): H 8.250 8.250 7.785 0.465 RESID 63 (Q): N 120.109 120.109 124.993 -4.884 RESID 63 (Q): C 178.616 178.616 177.567 1.049 RESID 63 (Q): CA 60.120 60.120 59.696 0.424 RESID 63 (Q): CB 27.520 27.520 28.951 -1.431 RESID 63 (Q): H 8.314 8.314 7.987 0.327 RESID 64 (A): N 122.074 122.074 121.670 0.404 RESID 64 (A): C 180.645 180.645 179.247 1.398 RESID 64 (A): CA 54.781 54.781 54.884 -0.103 RESID 64 (A): CB 16.830 16.830 17.758 -0.928 RESID 64 (A): H 8.641 8.641 8.557 0.084 RESID 65 (A): N 122.037 122.037 122.158 -0.121 RESID 65 (A): C 179.165 179.165 179.453 -0.288 RESID 65 (A): CA 54.300 54.300 54.806 -0.506 RESID 65 (A): CB 17.403 17.403 18.612 -1.209 RESID 65 (A): H 7.947 7.947 8.323 -0.376 RESID 66 (M): N 115.905 115.905 118.787 -2.882 RESID 66 (M): C 179.427 179.427 178.239 1.188 RESID 66 (M): CA 56.210 56.210 58.028 -1.818 RESID 66 (M): CB 29.680 29.680 31.945 -2.265 RESID 66 (M): H 8.328 8.328 8.521 -0.193 RESID 67 (Q): N 120.620 120.620 119.670 0.950 RESID 67 (Q): C 178.381 178.381 178.326 0.055 RESID 67 (Q): CA 58.494 58.494 58.633 -0.140 RESID 67 (Q): CB 26.902 26.902 28.099 -1.197 RESID 67 (Q): H 8.177 8.177 8.189 -0.012 RESID 68 (M): N 119.708 119.708 119.021 0.687 RESID 68 (M): C 179.669 179.669 178.786 0.883 RESID 68 (M): CA 58.422 58.422 59.653 -1.231 RESID 68 (M): CB 31.717 31.717 32.558 -0.841 RESID 68 (M): H 7.565 7.565 7.663 -0.098 RESID 69 (L): N 123.233 123.233 119.847 3.386 RESID 69 (L): C 178.454 178.454 178.799 -0.345 RESID 69 (L): CA 58.509 58.509 57.977 0.531 RESID 69 (L): CB 40.712 40.712 41.252 -0.539 RESID 69 (L): H 8.292 8.292 8.406 -0.114 RESID 70 (K): N 119.545 119.545 120.427 -0.882 RESID 70 (K): C 178.891 178.891 178.708 0.183 RESID 70 (K): CA 59.369 59.369 60.340 -0.971 RESID 70 (K): CB 30.800 30.800 32.310 -1.510 RESID 70 (K): H 8.309 8.309 8.388 -0.079 RESID 71 (E): N 119.052 119.052 118.110 0.942 RESID 71 (E): C 179.463 179.463 179.253 0.210 RESID 71 (E): CA 59.085 59.085 59.390 -0.305 RESID 71 (E): CB 28.395 28.395 29.585 -1.190 RESID 71 (E): H 8.167 8.167 7.962 0.205 RESID 72 (T): N 117.959 117.959 117.713 0.246 RESID 72 (T): C 175.916 175.916 176.485 -0.569 RESID 72 (T): CA 66.929 66.929 66.828 0.101 RESID 72 (T): CB 68.245 68.245 68.920 -0.675 RESID 72 (T): H 7.798 7.798 7.758 0.040 RESID 73 (I): N 122.304 122.304 121.662 0.642 RESID 73 (I): C 176.862 176.862 177.259 -0.397 RESID 73 (I): CA 65.578 65.578 65.082 0.496 RESID 73 (I): CB 37.005 37.005 37.755 -0.750 RESID 73 (I): H 8.264 8.264 8.537 -0.273 RESID 74 (N): N 116.969 116.969 118.463 -1.494 RESID 74 (N): C 178.642 178.642 177.177 1.465 RESID 74 (N): CA 55.608 55.608 57.022 -1.414 RESID 74 (N): CB 36.993 36.993 38.595 -1.602 RESID 74 (N): H 8.168 8.168 8.562 -0.394 RESID 75 (E): N 122.119 122.119 120.646 1.473 RESID 75 (E): C 179.549 179.549 178.762 0.787 RESID 75 (E): CA 58.922 58.922 59.703 -0.781 RESID 75 (E): CB 28.408 28.408 29.627 -1.219 RESID 75 (E): H 7.917 7.917 7.889 0.028 RESID 76 (E): N 120.864 120.864 118.675 2.189 RESID 76 (E): C 179.419 179.419 178.495 0.924 RESID 76 (E): CA 57.666 57.666 58.320 -0.654 RESID 76 (E): CB 26.090 26.090 28.285 -2.195 RESID 76 (E): H 8.093 8.093 8.101 -0.008 RESID 77 (A): N 124.313 124.313 121.309 3.004 RESID 77 (A): C 178.886 178.886 179.581 -0.695 RESID 77 (A): CA 54.409 54.409 54.859 -0.451 RESID 77 (A): CB 16.646 16.646 17.975 -1.329 RESID 77 (A): H 8.252 8.252 7.945 0.307 RESID 78 (A): N 119.677 119.677 120.832 -1.155 RESID 78 (A): C 181.363 181.363 179.736 1.627 RESID 78 (A): CA 54.216 54.216 54.492 -0.276 RESID 78 (A): CB 16.780 16.780 18.274 -1.494 RESID 78 (A): H 7.448 7.448 7.657 -0.209 RESID 79 (E): N 121.439 121.439 119.487 1.952 RESID 79 (E): C 178.435 178.435 178.429 0.006 RESID 79 (E): CA 58.108 58.108 58.713 -0.605 RESID 79 (E): CB 28.086 28.086 29.450 -1.364 RESID 79 (E): H 7.703 7.703 7.648 0.055 RESID 80 (W): N 121.542 121.542 121.996 -0.454 RESID 80 (W): C 179.638 179.638 177.965 1.673 RESID 80 (W): CA 61.332 61.332 60.571 0.761 RESID 80 (W): CB 28.839 28.839 29.617 -0.778 RESID 80 (W): H 8.403 8.403 8.671 -0.269 RESID 81 (D): N 120.032 120.032 117.959 2.073 RESID 81 (D): C 178.560 178.560 178.361 0.199 RESID 81 (D): CA 57.136 57.136 56.760 0.376 RESID 81 (D): CB 38.998 38.998 39.760 -0.762 RESID 81 (D): H 8.160 8.160 8.234 -0.074 RESID 82 (R): N 121.010 121.010 119.657 1.353 RESID 82 (R): C 178.218 178.218 178.077 0.141 RESID 82 (R): CA 58.773 58.773 58.236 0.537 RESID 82 (R): CB 29.634 29.634 30.248 -0.614 RESID 82 (R): H 7.773 7.773 7.390 0.383 RESID 83 (L): N 117.073 117.073 117.292 -0.219 RESID 83 (L): C 176.303 176.303 177.135 -0.832 RESID 83 (L): CA 54.728 54.728 56.200 -1.472 RESID 83 (L): CB 41.595 41.595 42.579 -0.984 RESID 83 (L): H 7.524 7.524 7.858 -0.334 RESID 84 (H): N 117.332 117.332 114.336 2.996 RESID 84 (H): CA 52.667 52.667 52.843 -0.176 RESID 84 (H): CB 26.492 26.492 28.446 -1.954 RESID 84 (H): H 7.605 7.605 7.888 -0.283 RESID 85 (P): C 177.121 177.121 176.804 0.317 RESID 85 (P): CA 62.693 62.693 62.558 0.135 RESID 85 (P): CB 30.970 30.970 32.467 -1.497 RESID 86 (V): N 121.026 121.026 123.624 -2.598 RESID 86 (V): C 176.285 176.285 175.751 0.534 RESID 86 (V): CA 61.702 61.702 63.226 -1.524 RESID 86 (V): CB 31.980 31.980 32.492 -0.512 RESID 86 (V): H 8.128 8.128 8.283 -0.155 RESID 87 (H): N 125.331 125.331 126.138 -0.807 RESID 87 (H): CA 55.413 55.413 55.512 -0.099 RESID 87 (H): CB 29.192 29.192 31.657 -2.465 RESID 87 (H): H 8.764 8.764 8.496 0.268 RESID 88 (A): N 127.669 127.669 129.048 -1.379 RESID 88 (A): C 177.486 177.486 177.832 -0.346 RESID 88 (A): CA 51.838 51.838 52.308 -0.470 RESID 88 (A): CB 18.382 18.382 19.037 -0.655 RESID 88 (A): H 8.390 8.390 8.411 -0.021 RESID 89 (G): N 109.329 109.329 108.177 1.152 RESID 89 (G): C 171.236 171.236 172.907 -1.671 RESID 89 (G): CA 43.948 43.948 44.102 -0.154 RESID 89 (G): H 7.941 7.941 7.247 0.694 RESID 90 (P): C 176.958 176.958 176.365 0.593 RESID 90 (P): CA 62.511 62.511 62.478 0.033 RESID 90 (P): CB 31.228 31.228 32.402 -1.174 RESID 91 (I): N 122.182 122.182 121.513 0.669 RESID 91 (I): C 175.783 175.783 176.238 -0.455 RESID 91 (I): CA 59.715 59.715 59.554 0.161 RESID 91 (I): CB 37.690 37.690 37.262 0.428 RESID 91 (I): H 8.241 8.241 8.170 0.071 RESID 92 (A): N 130.752 130.752 130.518 0.234 RESID 92 (A): C 175.049 175.049 176.914 -1.865 RESID 92 (A): CA 50.053 50.053 50.903 -0.850 RESID 92 (A): CB 17.025 17.025 18.520 -1.496 RESID 92 (A): H 8.263 8.263 8.375 -0.112 RESID 93 (P): C 178.175 178.175 177.067 1.108 RESID 93 (P): CA 63.531 63.531 64.531 -1.000 RESID 93 (P): CB 30.598 30.598 31.855 -1.257 RESID 94 (G): N 112.274 112.274 103.995 8.279 RESID 94 (G): C 174.269 174.269 173.928 0.341 RESID 94 (G): CA 44.950 44.950 44.850 0.100 RESID 94 (G): H 8.613 8.613 8.056 0.557 RESID 95 (Q): N 120.049 120.049 118.863 1.186 RESID 95 (Q): C 175.195 175.195 174.986 0.209 RESID 95 (Q): CA 54.181 54.181 54.439 -0.258 RESID 95 (Q): CB 28.964 28.964 30.893 -1.929 RESID 95 (Q): H 7.788 7.788 7.753 0.035 RESID 96 (M): N 121.542 121.542 120.087 1.455 RESID 96 (M): C 176.075 176.075 175.219 0.856 RESID 96 (M): CA 54.302 54.302 54.674 -0.372 RESID 96 (M): CB 33.487 33.487 34.571 -1.083 RESID 96 (M): H 8.414 8.414 8.277 0.137 RESID 97 (R): N 123.895 123.895 125.487 -1.592 RESID 97 (R): C 174.886 174.886 175.680 -0.794 RESID 97 (R): CA 54.851 54.851 56.219 -1.369 RESID 97 (R): CB 29.102 29.102 30.951 -1.849 RESID 97 (R): H 8.668 8.668 8.454 0.214 RESID 98 (E): N 123.454 123.454 122.796 0.658 RESID 98 (E): C 174.698 174.698 175.390 -0.692 RESID 98 (E): CA 53.934 53.934 54.584 -0.650 RESID 98 (E): CB 28.870 28.870 29.659 -0.789 RESID 98 (E): H 8.640 8.640 8.778 -0.138 RESID 99 (P): C 177.310 177.310 176.549 0.761 RESID 99 (P): CA 62.255 62.255 62.073 0.182 RESID 100 (R): N 122.249 122.249 120.614 1.635 RESID 100 (R): C 178.541 178.541 178.514 0.027 RESID 100 (R): CA 52.791 52.791 55.109 -2.318 RESID 100 (R): CB 29.651 29.651 31.658 -2.007 RESID 100 (R): H 9.705 9.705 8.486 1.219 RESID 101 (G): N 117.171 117.171 109.450 7.721 RESID 101 (G): C 176.082 176.082 176.191 -0.109 RESID 101 (G): CA 47.978 47.978 47.225 0.753 RESID 101 (G): H 11.576 11.576 9.198 2.378 RESID 102 (S): N 115.107 115.107 116.187 -1.080 RESID 102 (S): C 176.928 176.928 175.955 0.973 RESID 102 (S): CA 60.505 60.505 61.701 -1.196 RESID 102 (S): CB 61.273 61.273 62.566 -1.293 RESID 102 (S): H 9.200 9.200 8.474 0.726 RESID 103 (D): N 123.327 123.327 123.393 -0.066 RESID 103 (D): C 179.792 179.792 177.950 1.842 RESID 103 (D): CA 56.436 56.436 57.041 -0.605 RESID 103 (D): CB 40.660 40.660 40.378 0.282 RESID 103 (D): H 7.313 7.313 7.409 -0.096 RESID 104 (I): N 126.089 126.089 119.017 7.072 RESID 104 (I): C 172.708 172.708 176.526 -3.818 RESID 104 (I): CA 65.268 65.268 64.019 1.249 RESID 104 (I): CB 35.733 35.733 37.444 -1.712 RESID 104 (I): H 7.376 7.376 7.458 -0.082 RESID 105 (A): N 112.574 112.574 118.163 -5.589 RESID 105 (A): C 177.245 177.245 177.475 -0.230 RESID 105 (A): CA 50.158 50.158 51.820 -1.662 RESID 105 (A): CB 17.583 17.583 19.241 -1.657 RESID 105 (A): H 6.905 6.905 7.580 -0.675 RESID 106 (G): N 102.545 102.545 106.391 -3.846 RESID 106 (G): C 173.806 173.806 175.423 -1.617 RESID 106 (G): CA 44.935 44.935 46.170 -1.235 RESID 106 (G): H 6.901 6.901 7.393 -0.492 RESID 107 (T): N 113.545 113.545 115.164 -1.619 RESID 107 (T): C 176.994 176.994 175.419 1.575 RESID 107 (T): CA 63.491 63.491 64.518 -1.027 RESID 107 (T): CB 68.163 68.163 69.073 -0.910 RESID 107 (T): H 8.167 8.167 7.921 0.246 RESID 108 (T): N 106.587 106.587 114.489 -7.902 RESID 108 (T): C 173.286 173.286 173.034 0.252 RESID 108 (T): CA 60.644 60.644 62.019 -1.375 RESID 108 (T): CB 68.841 68.841 69.507 -0.666 RESID 108 (T): H 7.078 7.078 7.601 -0.523 RESID 109 (S): N 112.545 112.545 115.996 -3.451 RESID 109 (S): C 174.072 174.072 173.033 1.039 RESID 109 (S): CA 53.759 53.759 57.083 -3.324 RESID 109 (S): CB 65.925 65.925 64.626 1.299 RESID 109 (S): H 7.063 7.063 7.915 -0.852 RESID 110 (T): N 113.000 113.000 117.077 -4.077 RESID 110 (T): C 175.876 175.876 175.485 0.391 RESID 110 (T): CA 59.109 59.109 60.950 -1.841 RESID 110 (T): CB 70.769 70.769 70.300 0.469 RESID 110 (T): H 8.787 8.787 8.326 0.461 RESID 111 (L): N 122.955 122.955 124.092 -1.137 RESID 111 (L): C 178.190 178.190 178.261 -0.071 RESID 111 (L): CA 57.509 57.509 58.959 -1.450 RESID 111 (L): CB 39.984 39.984 41.734 -1.750 RESID 111 (L): H 8.744 8.744 8.609 0.135 RESID 112 (Q): N 116.038 116.038 119.287 -3.249 RESID 112 (Q): C 179.694 179.694 177.736 1.958 RESID 112 (Q): CA 59.104 59.104 59.448 -0.344 RESID 112 (Q): CB 26.831 26.831 27.623 -0.792 RESID 112 (Q): H 8.087 8.087 8.838 -0.751 RESID 113 (E): N 121.141 121.141 117.928 3.213 RESID 113 (E): C 177.739 177.739 179.135 -1.396 RESID 113 (E): CA 58.363 58.363 59.464 -1.101 RESID 113 (E): CB 28.268 28.268 28.686 -0.418 RESID 113 (E): H 7.597 7.597 8.552 -0.955 RESID 114 (Q): N 118.191 118.191 119.567 -1.376 RESID 114 (Q): C 178.242 178.242 178.805 -0.563 RESID 114 (Q): CA 59.584 59.584 59.391 0.193 RESID 114 (Q): CB 26.944 26.944 28.959 -2.014 RESID 114 (Q): H 7.939 7.939 8.222 -0.283 RESID 115 (I): N 118.450 118.450 120.056 -1.606 RESID 115 (I): C 179.560 179.560 178.167 1.393 RESID 115 (I): CA 65.128 65.128 65.000 0.128 RESID 115 (I): CB 37.374 37.374 37.737 -0.363 RESID 115 (I): H 8.568 8.568 8.676 -0.108 RESID 116 (G): N 111.333 111.333 108.225 3.108 RESID 116 (G): C 176.068 176.068 175.563 0.505 RESID 116 (G): CA 46.753 46.753 46.812 -0.059 RESID 116 (G): H 8.096 8.096 8.115 -0.019 RESID 117 (W): N 121.898 121.898 121.220 0.678 RESID 117 (W): C 178.922 178.922 178.619 0.303 RESID 117 (W): CA 61.621 61.621 58.309 3.312 RESID 117 (W): CB 26.857 26.857 29.712 -2.855 RESID 117 (W): H 8.209 8.209 7.737 0.472 RESID 118 (M): N 116.542 116.542 117.582 -1.040 RESID 118 (M): C 177.388 177.388 177.191 0.197 RESID 118 (M): CA 59.236 59.236 58.783 0.453 RESID 118 (M): CB 33.926 33.926 33.110 0.816 RESID 118 (M): H 8.444 8.444 8.300 0.144 RESID 119 (T): N 105.059 105.059 109.044 -3.985 RESID 119 (T): C 173.698 173.698 174.870 -1.172 RESID 119 (T): CA 60.733 60.733 61.316 -0.583 RESID 119 (T): CB 69.513 69.513 69.374 0.139 RESID 119 (T): H 7.846 7.846 7.790 0.056 RESID 120 (H): N 123.771 123.771 123.756 0.015 RESID 120 (H): CA 56.833 56.833 56.810 0.023 RESID 120 (H): CB 28.064 28.064 30.849 -2.784 RESID 120 (H): H 7.164 7.164 7.795 -0.631 RESID 121 (N): N 119.903 119.903 120.228 -0.325 RESID 121 (N): C 172.676 172.676 173.363 -0.687 RESID 121 (N): CA 48.856 48.856 51.214 -2.358 RESID 121 (N): CB 39.097 39.097 38.236 0.861 RESID 121 (N): H 7.343 7.343 7.331 0.012 RESID 123 (P): C 177.534 177.534 176.367 1.167 RESID 123 (P): CA 63.741 63.741 62.840 0.901 RESID 123 (P): CB 31.775 31.775 32.160 -0.385 RESID 124 (I): N 122.849 122.849 122.014 0.835 RESID 124 (I): C 176.283 176.283 174.818 1.465 RESID 124 (I): CA 58.730 58.730 57.219 1.511 RESID 124 (I): CB 37.233 37.233 37.964 -0.730 RESID 124 (I): H 8.169 8.169 8.652 -0.483 RESID 125 (P): C 176.868 176.868 177.137 -0.269 RESID 125 (P): CA 62.385 62.385 62.229 0.156 RESID 125 (P): CB 27.782 27.782 29.499 -1.717 RESID 126 (V): N 116.294 116.294 118.800 -2.506 RESID 126 (V): C 176.590 176.590 177.223 -0.633 RESID 126 (V): CA 65.363 65.363 65.830 -0.467 RESID 126 (V): CB 29.835 29.835 30.781 -0.946 RESID 126 (V): H 8.970 8.970 8.045 0.925 RESID 127 (G): N 106.447 106.447 108.383 -1.936 RESID 127 (G): C 174.703 174.703 175.774 -1.071 RESID 127 (G): CA 46.749 46.749 47.418 -0.669 RESID 127 (G): H 7.652 7.652 8.547 -0.895 RESID 128 (E): N 121.623 121.623 121.888 -0.265 RESID 128 (E): C 179.564 179.564 178.878 0.686 RESID 128 (E): CA 57.803 57.803 59.748 -1.945 RESID 128 (E): CB 28.431 28.431 29.098 -0.667 RESID 128 (E): H 7.487 7.487 7.512 -0.025 RESID 129 (I): N 121.512 121.512 120.300 1.212 RESID 129 (I): C 176.160 176.160 177.429 -1.269 RESID 129 (I): CA 64.812 64.812 63.468 1.344 RESID 129 (I): CB 37.048 37.048 36.562 0.486 RESID 129 (I): H 7.989 7.989 8.010 -0.021 RESID 130 (Y): N 117.173 117.173 120.115 -2.942 RESID 130 (Y): C 178.253 178.253 177.330 0.923 RESID 130 (Y): CA 55.781 55.781 60.274 -4.493 RESID 130 (Y): CB 35.821 35.821 37.779 -1.958 RESID 130 (Y): H 7.165 7.165 7.704 -0.539 RESID 131 (K): N 116.783 116.783 119.486 -2.703 RESID 131 (K): C 177.704 177.704 178.568 -0.864 RESID 131 (K): CA 59.987 59.987 59.782 0.205 RESID 131 (K): CB 31.065 31.065 32.162 -1.097 RESID 131 (K): H 7.893 7.893 7.817 0.076 RESID 132 (R): N 118.109 118.109 119.699 -1.590 RESID 132 (R): C 179.163 179.163 178.778 0.385 RESID 132 (R): CA 59.443 59.443 59.618 -0.175 RESID 132 (R): CB 28.311 28.311 30.004 -1.693 RESID 132 (R): H 7.444 7.444 7.772 -0.328 RESID 133 (W): N 122.208 122.208 118.515 3.693 RESID 133 (W): C 178.412 178.412 178.927 -0.515 RESID 133 (W): CA 57.982 57.982 58.843 -0.861 RESID 133 (W): CB 28.473 28.473 28.592 -0.119 RESID 133 (W): H 7.848 7.848 7.539 0.309 RESID 134 (I): N 119.377 119.377 120.018 -0.641 RESID 134 (I): C 178.229 178.229 178.291 -0.062 RESID 134 (I): CA 64.967 64.967 65.805 -0.838 RESID 134 (I): CB 36.899 36.899 37.491 -0.592 RESID 134 (I): H 8.366 8.366 7.923 0.443 RESID 135 (I): N 121.583 121.583 120.040 1.543 RESID 135 (I): C 178.458 178.458 178.098 0.360 RESID 135 (I): CA 65.759 65.759 65.385 0.374 RESID 135 (I): CB 36.560 36.560 37.697 -1.137 RESID 135 (I): H 8.721 8.721 8.140 0.581 RESID 136 (L): N 122.910 122.910 120.925 1.985 RESID 136 (L): C 180.667 180.667 178.843 1.824 RESID 136 (L): CA 58.390 58.390 58.044 0.346 RESID 136 (L): CB 40.278 40.278 41.373 -1.095 RESID 136 (L): H 8.195 8.195 8.224 -0.029 RESID 137 (G): N 108.295 108.295 106.774 1.521 RESID 137 (G): C 175.559 175.559 176.154 -0.595 RESID 137 (G): CA 47.061 47.061 47.174 -0.113 RESID 137 (G): H 8.105 8.105 8.006 0.099 RESID 138 (L): N 123.082 123.082 122.574 0.508 RESID 138 (L): C 178.850 178.850 178.659 0.191 RESID 138 (L): CA 57.568 57.568 57.779 -0.211 RESID 138 (L): CB 40.986 40.986 41.608 -0.622 RESID 138 (L): H 9.333 9.333 8.350 0.983 RESID 139 (N): N 117.938 117.938 117.607 0.331 RESID 139 (N): C 177.742 177.742 177.459 0.283 RESID 139 (N): CA 56.583 56.583 56.517 0.066 RESID 139 (N): CB 38.574 38.574 38.389 0.185 RESID 139 (N): H 8.607 8.607 8.370 0.237 RESID 140 (K): N 119.634 119.634 119.991 -0.357 RESID 140 (K): C 178.941 178.941 179.198 -0.257 RESID 140 (K): CA 59.532 59.532 59.515 0.017 RESID 140 (K): CB 31.590 31.590 32.429 -0.839 RESID 140 (K): H 7.489 7.489 7.600 -0.111 RESID 141 (I): N 120.495 120.495 120.195 0.300 RESID 141 (I): C 178.242 178.242 178.339 -0.097 RESID 141 (I): CA 64.715 64.715 65.211 -0.496 RESID 141 (I): CB 37.361 37.361 38.180 -0.819 RESID 141 (I): H 7.820 7.820 7.966 -0.146 RESID 142 (V): N 118.963 118.963 118.995 -0.032 RESID 142 (V): C 178.837 178.837 177.724 1.113 RESID 142 (V): CA 65.102 65.102 65.614 -0.512 RESID 142 (V): CB 30.802 30.802 31.531 -0.729 RESID 142 (V): H 8.420 8.420 8.109 0.311 RESID 143 (R): N 118.110 118.110 119.244 -1.134 RESID 143 (R): C 177.905 177.905 178.074 -0.169 RESID 143 (R): CA 58.020 58.020 58.642 -0.622 RESID 143 (R): CB 29.103 29.103 30.551 -1.448 RESID 143 (R): H 7.513 7.513 8.090 -0.577 RESID 144 (M): N 118.063 118.063 115.694 2.369 RESID 144 (M): CA 57.002 57.002 56.792 0.210 RESID 144 (M): CB 31.937 31.937 33.341 -1.404 RESID 144 (M): H 7.708 7.708 7.633 0.075 RESID 150 (I): C 175.950 175.950 177.976 -2.026 RESID 150 (I): CA 54.937 54.937 64.320 -9.383 RESID 151 (L): N 121.739 121.739 119.233 2.506 RESID 151 (L): C 179.081 179.081 177.609 1.472 RESID 151 (L): CA 57.887 57.887 57.467 0.420 RESID 151 (L): CB 40.276 40.276 42.027 -1.751 RESID 151 (L): H 8.088 8.088 8.288 -0.200 RESID 152 (D): N 116.919 116.919 116.725 0.194 RESID 152 (D): CA 54.733 54.733 53.240 1.493 RESID 152 (D): CB 37.577 37.577 41.462 -3.885 RESID 152 (D): H 8.280 8.280 8.162 0.118 RESID 154 (R): C 175.767 175.767 175.502 0.265 RESID 154 (R): CA 53.765 53.765 53.675 0.090 RESID 154 (R): CB 31.828 31.828 32.558 -0.730 RESID 155 (Q): N 127.597 127.597 125.037 2.560 RESID 155 (Q): C 177.138 177.138 176.208 0.930 RESID 155 (Q): CA 55.402 55.402 56.016 -0.614 RESID 155 (Q): CB 26.369 26.369 28.974 -2.605 RESID 155 (Q): H 7.702 7.702 7.666 0.036 RESID 156 (G): N 116.971 116.971 113.552 3.419 RESID 156 (G): C 173.487 173.487 174.853 -1.366 RESID 156 (G): CA 44.620 44.620 43.370 1.250 RESID 156 (G): H 9.766 9.766 8.986 0.780 RESID 157 (P): C 177.024 177.024 177.195 -0.171 RESID 157 (P): CA 65.236 65.236 64.670 0.566 RESID 158 (K): N 115.398 115.398 115.931 -0.533 RESID 158 (K): C 175.647 175.647 175.709 -0.062 RESID 158 (K): CA 53.552 53.552 55.258 -1.706 RESID 158 (K): CB 31.288 31.288 32.764 -1.476 RESID 158 (K): H 8.449 8.449 8.050 0.399 RESID 159 (E): N 126.015 126.015 122.154 3.861 RESID 159 (E): C 174.613 174.613 174.877 -0.264 RESID 159 (E): CA 53.094 53.094 53.579 -0.485 RESID 159 (E): CB 30.960 30.960 30.296 0.664 RESID 159 (E): H 6.965 6.965 7.547 -0.582 RESID 160 (P): C 177.549 177.549 176.959 0.590 RESID 160 (P): CA 62.981 62.981 63.219 -0.238 RESID 160 (P): CB 31.569 31.569 32.130 -0.561 RESID 161 (F): N 128.330 128.330 125.315 3.015 RESID 161 (F): C 176.802 176.802 177.007 -0.205 RESID 161 (F): CA 62.509 62.509 62.190 0.319 RESID 161 (F): CB 38.425 38.425 39.688 -1.263 RESID 161 (F): H 9.365 9.365 9.157 0.208 RESID 162 (R): N 115.935 115.935 117.099 -1.164 RESID 162 (R): C 177.306 177.306 177.502 -0.196 RESID 162 (R): CA 59.309 59.309 59.273 0.036 RESID 162 (R): CB 28.973 28.973 29.194 -0.221 RESID 162 (R): H 8.955 8.955 8.617 0.338 RESID 163 (D): N 119.341 119.341 120.774 -1.433 RESID 163 (D): C 178.200 178.200 178.032 0.168 RESID 163 (D): CA 56.673 56.673 56.885 -0.212 RESID 163 (D): CB 39.404 39.404 40.672 -1.268 RESID 163 (D): H 6.915 6.915 7.756 -0.841 RESID 164 (Y): N 124.517 124.517 122.589 1.928 RESID 164 (Y): C 176.010 176.010 177.385 -1.375 RESID 164 (Y): CA 59.022 59.022 60.543 -1.521 RESID 164 (Y): CB 37.334 37.334 38.235 -0.901 RESID 164 (Y): H 7.449 7.449 7.636 -0.187 RESID 165 (V): N 120.308 120.308 118.706 1.602 RESID 165 (V): C 177.809 177.809 178.196 -0.387 RESID 165 (V): CA 66.119 66.119 66.886 -0.767 RESID 165 (V): CB 30.516 30.516 30.378 0.138 RESID 165 (V): H 8.233 8.233 7.953 0.280 RESID 166 (D): N 118.556 118.556 119.671 -1.115 RESID 166 (D): C 178.967 178.967 178.759 0.208 RESID 166 (D): CA 57.397 57.397 57.547 -0.150 RESID 166 (D): CB 40.402 40.402 40.185 0.217 RESID 166 (D): H 7.477 7.477 7.809 -0.332 RESID 167 (R): N 119.305 119.305 120.292 -0.987 RESID 167 (R): C 179.130 179.130 178.467 0.663 RESID 167 (R): CA 59.632 59.632 59.332 0.300 RESID 167 (R): CB 29.301 29.301 30.275 -0.974 RESID 167 (R): H 7.763 7.763 7.864 -0.101 RESID 168 (F): N 124.615 124.615 120.963 3.652 RESID 168 (F): CA 61.879 61.879 61.732 0.147 RESID 168 (F): H 8.964 8.964 8.597 0.367 RESID 193 (N): C 175.073 175.073 173.913 1.160 RESID 193 (N): CA 52.412 52.412 53.052 -0.640 RESID 193 (N): CB 37.527 37.527 40.030 -2.503 RESID 194 (A): N 124.930 124.930 122.583 2.347 RESID 194 (A): C 175.707 175.707 176.985 -1.278 RESID 194 (A): CA 51.299 51.299 52.000 -0.701 RESID 194 (A): CB 17.885 17.885 19.573 -1.688 RESID 194 (A): H 7.170 7.170 7.444 -0.274 RESID 195 (N): N 119.594 119.594 119.747 -0.153 RESID 195 (N): C 172.979 172.979 175.284 -2.305 RESID 195 (N): CA 50.967 50.967 52.139 -1.172 RESID 195 (N): CB 34.808 34.808 37.404 -2.596 RESID 195 (N): H 8.983 8.983 8.393 0.590 RESID 196 (P): C 178.957 178.957 178.129 0.828 RESID 196 (P): CA 66.313 66.313 66.238 0.075 RESID 196 (P): CB 31.188 31.188 31.770 -0.583 RESID 197 (D): N 115.874 115.874 117.213 -1.339 RESID 197 (D): C 179.114 179.114 178.506 0.608 RESID 197 (D): CA 56.882 56.882 56.600 0.282 RESID 197 (D): CB 40.320 40.320 40.335 -0.015 RESID 197 (D): H 7.625 7.625 8.677 -1.052 RESID 198 (C): N 116.924 116.924 119.782 -2.858 RESID 198 (C): C 176.465 176.465 176.116 0.349 RESID 198 (C): CA 63.169 63.169 61.848 1.321 RESID 198 (C): CB 27.167 27.167 28.299 -1.132 RESID 198 (C): H 8.464 8.464 8.934 -0.470 RESID 199 (K): N 122.133 122.133 120.734 1.399 RESID 199 (K): C 178.115 178.115 178.509 -0.394 RESID 199 (K): CA 60.964 60.964 60.066 0.898 RESID 199 (K): CB 31.361 31.361 32.207 -0.846 RESID 199 (K): H 9.412 9.412 8.466 0.946 RESID 200 (T): N 113.262 113.262 114.974 -1.712 RESID 200 (T): C 176.415 176.415 176.540 -0.125 RESID 200 (T): CA 66.219 66.219 66.575 -0.356 RESID 200 (T): CB 68.297 68.297 68.654 -0.357 RESID 200 (T): H 7.494 7.494 7.554 -0.060 RESID 201 (I): N 122.732 122.732 120.815 1.917 RESID 201 (I): C 178.415 178.415 178.252 0.163 RESID 201 (I): CA 63.967 63.967 64.173 -0.206 RESID 201 (I): CB 37.242 37.242 37.850 -0.608 RESID 201 (I): H 6.728 6.728 7.102 -0.374 RESID 202 (L): N 119.251 119.251 119.943 -0.692 RESID 202 (L): C 180.658 180.658 178.860 1.798 RESID 202 (L): CA 57.064 57.064 57.782 -0.718 RESID 202 (L): CB 40.987 40.987 41.359 -0.373 RESID 202 (L): H 8.385 8.385 8.420 -0.035 RESID 203 (K): N 119.240 119.240 117.487 1.753 RESID 203 (K): C 178.347 178.347 177.116 1.231 RESID 203 (K): CA 58.297 58.297 58.268 0.029 RESID 203 (K): CB 30.704 30.704 32.203 -1.499 RESID 203 (K): H 8.395 8.395 8.563 -0.168 RESID 204 (A): N 120.584 120.584 121.483 -0.899 RESID 204 (A): C 178.811 178.811 177.420 1.391 RESID 204 (A): CA 52.939 52.939 51.862 1.077 RESID 204 (A): CB 17.462 17.462 19.305 -1.843 RESID 204 (A): H 7.115 7.115 7.438 -0.323 RESID 205 (L): N 118.684 118.684 120.259 -1.575 RESID 205 (L): C 178.468 178.468 177.486 0.982 RESID 205 (L): CA 55.890 55.890 54.113 1.777 RESID 205 (L): CB 41.404 41.404 42.799 -1.395 RESID 205 (L): H 7.352 7.352 7.186 0.166 RESID 206 (G): N 104.984 104.984 107.552 -2.568 RESID 206 (G): C 171.732 171.732 174.630 -2.898 RESID 206 (G): CA 43.912 43.912 44.375 -0.463 RESID 206 (G): H 7.381 7.381 8.371 -0.990 RESID 207 (P): C 178.227 178.227 177.651 0.576 RESID 207 (P): CA 63.017 63.017 63.809 -0.791 RESID 207 (P): CB 30.945 30.945 32.034 -1.089 RESID 208 (G): N 110.320 110.320 106.508 3.812 RESID 208 (G): C 174.622 174.622 173.523 1.099 RESID 208 (G): CA 44.911 44.911 44.424 0.487 RESID 208 (G): H 8.686 8.686 8.290 0.396 RESID 209 (A): N 123.707 123.707 124.947 -1.240 RESID 209 (A): C 177.737 177.737 177.465 0.272 RESID 209 (A): CA 52.003 52.003 52.448 -0.445 RESID 209 (A): CB 18.744 18.744 19.461 -0.717 RESID 209 (A): H 7.150 7.150 7.804 -0.654 RESID 210 (T): N 113.619 113.619 118.633 -5.014 RESID 210 (T): C 175.876 175.876 175.891 -0.015 RESID 210 (T): CA 60.024 60.024 61.224 -1.200 RESID 210 (T): CB 70.901 70.901 70.057 0.844 RESID 210 (T): H 8.527 8.527 7.818 0.709 RESID 211 (L): N 122.955 122.955 126.371 -3.416 RESID 211 (L): C 179.156 179.156 177.898 1.258 RESID 211 (L): CA 57.708 57.708 58.215 -0.507 RESID 211 (L): CB 40.105 40.105 41.488 -1.383 RESID 211 (L): H 8.744 8.744 8.764 -0.020 RESID 212 (E): N 117.895 117.895 117.266 0.629 RESID 212 (E): C 179.562 179.562 178.672 0.890 RESID 212 (E): CA 59.890 59.890 59.556 0.334 RESID 212 (E): CB 28.175 28.175 28.535 -0.360 RESID 212 (E): H 8.475 8.475 8.933 -0.458 RESID 213 (E): N 120.952 120.952 120.444 0.508 RESID 213 (E): C 180.145 180.145 179.319 0.826 RESID 213 (E): CA 58.972 58.972 58.900 0.072 RESID 213 (E): CB 28.702 28.702 29.379 -0.677 RESID 213 (E): H 7.697 7.697 7.385 0.312 RESID 214 (M): N 120.336 120.336 119.071 1.265 RESID 214 (M): C 177.479 177.479 178.397 -0.918 RESID 214 (M): CA 59.799 59.799 59.759 0.040 RESID 214 (M): CB 32.189 32.189 32.663 -0.474 RESID 214 (M): H 8.425 8.425 8.432 -0.007 RESID 215 (M): N 117.288 117.288 119.449 -2.161 RESID 215 (M): C 179.727 179.727 177.931 1.796 RESID 215 (M): CA 58.940 58.940 58.440 0.500 RESID 215 (M): CB 31.779 31.779 32.240 -0.461 RESID 215 (M): H 8.724 8.724 8.405 0.319 RESID 216 (T): N 117.071 117.071 112.542 4.529 RESID 216 (T): C 176.723 176.723 177.067 -0.344 RESID 216 (T): CA 66.075 66.075 65.930 0.145 RESID 216 (T): CB 68.086 68.086 68.623 -0.537 RESID 216 (T): H 8.249 8.249 8.027 0.222 RESID 217 (A): N 123.326 123.326 125.256 -1.930 RESID 217 (A): C 179.598 179.598 178.911 0.687 RESID 217 (A): CA 54.428 54.428 54.513 -0.085 RESID 217 (A): CB 18.026 18.026 18.445 -0.419 RESID 217 (A): H 7.888 7.888 8.259 -0.371 RESID 218 (C): N 111.345 111.345 116.026 -4.681 RESID 218 (C): C 175.569 175.569 174.112 1.457 RESID 218 (C): CA 59.945 59.945 58.089 1.856 RESID 218 (C): CB 27.627 27.627 27.048 0.579 RESID 218 (C): H 7.323 7.323 7.740 -0.417 RESID 219 (Q): N 122.489 122.489 121.489 1.000 RESID 219 (Q): C 176.515 176.515 176.443 0.072 RESID 219 (Q): CA 57.867 57.867 57.284 0.583 RESID 219 (Q): CB 27.685 27.685 28.688 -1.002 RESID 219 (Q): H 7.449 7.449 7.416 0.033 RESID 220 (G): N 109.961 109.961 114.170 -4.209 RESID 220 (G): C 174.537 174.537 174.161 0.376 RESID 220 (G): CA 44.908 44.908 45.497 -0.589 RESID 220 (G): H 8.537 8.537 8.661 -0.124 N HA C CA CB H RESID 3 (V): 0.286 ----- -0.288 -1.466 -1.984 -0.196 RESID 4 (Q): 0.573 ----- 1.594 0.459 0.101 -0.126 RESID 5 (N): 3.546 ----- -0.126 -2.775 -1.705 -0.038 RESID 6 (L): -3.452 ----- 0.392 0.290 0.113 -0.426 RESID 7 (Q): -2.290 ----- -0.353 0.231 -1.722 -1.353 RESID 8 (G): 0.435 ----- 0.046 0.116 ----- 0.240 RESID 9 (Q): 0.386 ----- -0.562 -1.258 -0.947 0.110 RESID 10 (M): -1.103 ----- -0.625 0.073 -0.559 -0.203 RESID 11 (V): 4.781 ----- 0.378 0.713 -1.125 0.196 RESID 12 (H): -0.316 ----- ----- 0.300 0.904 -0.018 RESID 13 (Q): -0.723 ----- -0.639 -0.704 0.653 -0.018 RESID 14 (A): -1.124 ----- 0.176 -0.586 -1.686 -0.165 RESID 15 (I): -1.284 ----- -1.669 -0.478 -0.559 -0.241 RESID 16 (S): 0.651 ----- -0.014 -2.177 -0.462 0.164 RESID 17 (P): ----- ----- 0.521 -0.573 -0.720 ----- RESID 18 (R): -0.431 ----- 1.015 -1.131 -0.883 -0.749 RESID 19 (T): 4.034 ----- -0.660 0.103 -0.507 0.279 RESID 20 (L): -1.677 ----- -1.011 -0.328 -1.301 -0.623 RESID 21 (N): -1.296 ----- -0.194 -0.334 -0.173 0.183 RESID 22 (A): -1.218 ----- ----- -0.692 -0.776 -0.332 RESID 23 (W): ----- ----- -2.235 -1.910 ----- ----- RESID 24 (V): -0.992 ----- 0.752 0.013 -1.154 0.001 RESID 25 (K): -2.422 ----- 0.185 -0.148 -1.095 0.127 RESID 26 (V): ----- ----- -0.615 -1.242 ----- ----- RESID 27 (V): 1.353 ----- 1.575 -1.062 ----- -0.051 RESID 28 (E): 1.084 ----- -0.693 -0.532 -0.537 0.646 RESID 29 (E): -1.938 ----- -0.199 -0.021 -0.477 -0.008 RESID 30 (K): -3.577 ----- 1.046 0.957 1.519 0.046 RESID 31 (A): 0.214 ----- -2.700 -1.807 -1.934 0.494 RESID 32 (F): -3.895 ----- 0.180 1.678 -1.295 -0.948 RESID 33 (S): -4.215 ----- -0.848 -0.948 -0.643 -0.446 RESID 34 (P): ----- ----- 0.209 0.416 -0.925 ----- RESID 35 (E): -1.298 ----- -1.358 -0.629 -0.181 -0.303 RESID 36 (V): -2.381 ----- -1.021 -1.425 -0.904 0.234 RESID 37 (I): -1.092 ----- 0.298 0.913 -1.070 -0.152 RESID 38 (P): ----- ----- 1.155 -0.951 -1.883 ----- RESID 39 (M): -0.216 ----- -1.005 0.256 -0.557 -0.508 RESID 40 (F): -0.087 ----- 1.631 -0.096 -1.158 -0.235 RESID 41 (S): -0.694 ----- -0.891 0.789 ----- 0.264 RESID 42 (A): -2.567 ----- 0.453 -0.379 -1.130 0.139 RESID 43 (L): ----- ----- -1.614 -1.228 ----- ----- RESID 44 (S): -2.544 ----- 1.174 -0.206 0.577 -0.453 RESID 45 (E): 4.276 ----- 0.896 0.355 -1.072 -0.076 RESID 46 (G): 4.589 ----- 0.072 0.396 ----- 0.500 RESID 47 (A): -4.278 ----- 1.413 0.595 -0.212 -0.013 RESID 48 (T): -6.357 ----- -0.001 -0.763 0.076 0.640 RESID 49 (P): ----- ----- -1.412 0.489 -1.876 ----- RESID 50 (Q): -0.940 ----- 1.083 0.676 0.095 -0.197 RESID 51 (D): 0.206 ----- -0.861 -0.131 0.112 0.196 RESID 52 (L): 0.428 ----- -0.019 -0.506 -2.417 -0.317 RESID 53 (N): 0.573 ----- 0.194 -0.332 -1.605 0.187 RESID 54 (T): 1.414 ----- 0.335 -0.000 -1.306 0.297 RESID 55 (M): 0.506 ----- 0.507 2.047 0.244 -0.064 RESID 56 (L): 1.425 ----- -0.570 0.276 -1.184 0.518 RESID 57 (N): -2.084 ----- -0.878 -1.757 -1.115 -0.238 RESID 58 (T): -4.431 ----- -0.636 -2.349 -0.224 -0.384 RESID 59 (V): 4.118 ----- -0.620 2.622 -0.321 -0.202 RESID 60 (G): 2.128 ----- -0.801 -2.317 ----- 0.696 RESID 61 (G): 0.459 ----- -1.464 -1.104 ----- -0.185 RESID 62 (H): -2.824 ----- ----- -0.603 0.595 0.465 RESID 63 (Q): -4.884 ----- 1.049 0.424 -1.431 0.327 RESID 64 (A): 0.404 ----- 1.398 -0.103 -0.928 0.084 RESID 65 (A): -0.121 ----- -0.288 -0.506 -1.209 -0.376 RESID 66 (M): -2.882 ----- 1.188 -1.818 -2.265 -0.193 RESID 67 (Q): 0.950 ----- 0.055 -0.140 -1.197 -0.012 RESID 68 (M): 0.687 ----- 0.883 -1.231 -0.841 -0.098 RESID 69 (L): 3.386 ----- -0.345 0.531 -0.539 -0.114 RESID 70 (K): -0.882 ----- 0.183 -0.971 -1.510 -0.079 RESID 71 (E): 0.942 ----- 0.210 -0.305 -1.190 0.205 RESID 72 (T): 0.246 ----- -0.569 0.101 -0.675 0.040 RESID 73 (I): 0.642 ----- -0.397 0.496 -0.750 -0.273 RESID 74 (N): -1.494 ----- 1.465 -1.414 -1.602 -0.394 RESID 75 (E): 1.473 ----- 0.787 -0.781 -1.219 0.028 RESID 76 (E): 2.189 ----- 0.924 -0.654 -2.195 -0.008 RESID 77 (A): 3.004 ----- -0.695 -0.451 -1.329 0.307 RESID 78 (A): -1.155 ----- 1.627 -0.276 -1.494 -0.209 RESID 79 (E): 1.952 ----- 0.006 -0.605 -1.364 0.055 RESID 80 (W): -0.454 ----- 1.673 0.761 -0.778 -0.269 RESID 81 (D): 2.073 ----- 0.199 0.376 -0.762 -0.074 RESID 82 (R): 1.353 ----- 0.141 0.537 -0.614 0.383 RESID 83 (L): -0.219 ----- -0.832 -1.472 -0.984 -0.334 RESID 84 (H): 2.996 ----- ----- -0.176 -1.954 -0.283 RESID 85 (P): ----- ----- 0.317 0.135 -1.497 ----- RESID 86 (V): -2.598 ----- 0.534 -1.524 -0.512 -0.155 RESID 87 (H): -0.807 ----- ----- -0.099 -2.465 0.268 RESID 88 (A): -1.379 ----- -0.346 -0.470 -0.655 -0.021 RESID 89 (G): 1.152 ----- -1.671 -0.154 ----- 0.694 RESID 90 (P): ----- ----- 0.593 0.033 -1.174 ----- RESID 91 (I): 0.669 ----- -0.455 0.161 0.428 0.071 RESID 92 (A): 0.234 ----- -1.865 -0.850 -1.496 -0.112 RESID 93 (P): ----- ----- 1.108 -1.000 -1.257 ----- RESID 94 (G): 8.279 ----- 0.341 0.100 ----- 0.557 RESID 95 (Q): 1.186 ----- 0.209 -0.258 -1.929 0.035 RESID 96 (M): 1.455 ----- 0.856 -0.372 -1.083 0.137 RESID 97 (R): -1.592 ----- -0.794 -1.369 -1.849 0.214 RESID 98 (E): 0.658 ----- -0.692 -0.650 -0.789 -0.138 RESID 99 (P): ----- ----- 0.761 0.182 ----- ----- RESID 100 (R): 1.635 ----- 0.027 -2.318 -2.007 1.219 RESID 101 (G): 7.721 ----- -0.109 0.753 ----- 2.378 RESID 102 (S): -1.080 ----- 0.973 -1.196 -1.293 0.726 RESID 103 (D): -0.066 ----- 1.842 -0.605 0.282 -0.096 RESID 104 (I): 7.072 ----- -3.818 1.249 -1.712 -0.082 RESID 105 (A): -5.589 ----- -0.230 -1.662 -1.657 -0.675 RESID 106 (G): -3.846 ----- -1.617 -1.235 ----- -0.492 RESID 107 (T): -1.619 ----- 1.575 -1.027 -0.910 0.246 RESID 108 (T): -7.902 ----- 0.252 -1.375 -0.666 -0.523 RESID 109 (S): -3.451 ----- 1.039 -3.324 1.299 -0.852 RESID 110 (T): -4.077 ----- 0.391 -1.841 0.469 0.461 RESID 111 (L): -1.137 ----- -0.071 -1.450 -1.750 0.135 RESID 112 (Q): -3.249 ----- 1.958 -0.344 -0.792 -0.751 RESID 113 (E): 3.213 ----- -1.396 -1.101 -0.418 -0.955 RESID 114 (Q): -1.376 ----- -0.563 0.193 -2.014 -0.283 RESID 115 (I): -1.606 ----- 1.393 0.128 -0.363 -0.108 RESID 116 (G): 3.108 ----- 0.505 -0.059 ----- -0.019 RESID 117 (W): 0.678 ----- 0.303 3.312 -2.855 0.472 RESID 118 (M): -1.040 ----- 0.197 0.453 0.816 0.144 RESID 119 (T): -3.985 ----- -1.172 -0.583 0.139 0.056 RESID 120 (H): 0.015 ----- ----- 0.023 -2.784 -0.631 RESID 121 (N): -0.325 ----- -0.687 -2.358 0.861 0.012 RESID 123 (P): ----- ----- 1.167 0.901 -0.385 ----- RESID 124 (I): 0.835 ----- 1.465 1.511 -0.730 -0.483 RESID 125 (P): ----- ----- -0.269 0.156 -1.717 ----- RESID 126 (V): -2.506 ----- -0.633 -0.467 -0.946 0.925 RESID 127 (G): -1.936 ----- -1.071 -0.669 ----- -0.895 RESID 128 (E): -0.265 ----- 0.686 -1.945 -0.667 -0.025 RESID 129 (I): 1.212 ----- -1.269 1.344 0.486 -0.021 RESID 130 (Y): -2.942 ----- 0.923 -4.493 -1.958 -0.539 RESID 131 (K): -2.703 ----- -0.864 0.205 -1.097 0.076 RESID 132 (R): -1.590 ----- 0.385 -0.175 -1.693 -0.328 RESID 133 (W): 3.693 ----- -0.515 -0.861 -0.119 0.309 RESID 134 (I): -0.641 ----- -0.062 -0.838 -0.592 0.443 RESID 135 (I): 1.543 ----- 0.360 0.374 -1.137 0.581 RESID 136 (L): 1.985 ----- 1.824 0.346 -1.095 -0.029 RESID 137 (G): 1.521 ----- -0.595 -0.113 ----- 0.099 RESID 138 (L): 0.508 ----- 0.191 -0.211 -0.622 0.983 RESID 139 (N): 0.331 ----- 0.283 0.066 0.185 0.237 RESID 140 (K): -0.357 ----- -0.257 0.017 -0.839 -0.111 RESID 141 (I): 0.300 ----- -0.097 -0.496 -0.819 -0.146 RESID 142 (V): -0.032 ----- 1.113 -0.512 -0.729 0.311 RESID 143 (R): -1.134 ----- -0.169 -0.622 -1.448 -0.577 RESID 144 (M): 2.369 ----- ----- 0.210 -1.404 0.075 RESID 150 (I): ----- ----- -2.026 -9.383 ----- ----- RESID 151 (L): 2.506 ----- 1.472 0.420 -1.751 -0.200 RESID 152 (D): 0.194 ----- ----- 1.493 -3.885 0.118 RESID 154 (R): ----- ----- 0.265 0.090 -0.730 ----- RESID 155 (Q): 2.560 ----- 0.930 -0.614 -2.605 0.036 RESID 156 (G): 3.419 ----- -1.366 1.250 ----- 0.780 RESID 157 (P): ----- ----- -0.171 0.566 ----- ----- RESID 158 (K): -0.533 ----- -0.062 -1.706 -1.476 0.399 RESID 159 (E): 3.861 ----- -0.264 -0.485 0.664 -0.582 RESID 160 (P): ----- ----- 0.590 -0.238 -0.561 ----- RESID 161 (F): 3.015 ----- -0.205 0.319 -1.263 0.208 RESID 162 (R): -1.164 ----- -0.196 0.036 -0.221 0.338 RESID 163 (D): -1.433 ----- 0.168 -0.212 -1.268 -0.841 RESID 164 (Y): 1.928 ----- -1.375 -1.521 -0.901 -0.187 RESID 165 (V): 1.602 ----- -0.387 -0.767 0.138 0.280 RESID 166 (D): -1.115 ----- 0.208 -0.150 0.217 -0.332 RESID 167 (R): -0.987 ----- 0.663 0.300 -0.974 -0.101 RESID 168 (F): 3.652 ----- ----- 0.147 ----- 0.367 RESID 193 (N): ----- ----- 1.160 -0.640 -2.503 ----- RESID 194 (A): 2.347 ----- -1.278 -0.701 -1.688 -0.274 RESID 195 (N): -0.153 ----- -2.305 -1.172 -2.596 0.590 RESID 196 (P): ----- ----- 0.828 0.075 -0.583 ----- RESID 197 (D): -1.339 ----- 0.608 0.282 -0.015 -1.052 RESID 198 (C): -2.858 ----- 0.349 1.321 -1.132 -0.470 RESID 199 (K): 1.399 ----- -0.394 0.898 -0.846 0.946 RESID 200 (T): -1.712 ----- -0.125 -0.356 -0.357 -0.060 RESID 201 (I): 1.917 ----- 0.163 -0.206 -0.608 -0.374 RESID 202 (L): -0.692 ----- 1.798 -0.718 -0.373 -0.035 RESID 203 (K): 1.753 ----- 1.231 0.029 -1.499 -0.168 RESID 204 (A): -0.899 ----- 1.391 1.077 -1.843 -0.323 RESID 205 (L): -1.575 ----- 0.982 1.777 -1.395 0.166 RESID 206 (G): -2.568 ----- -2.898 -0.463 ----- -0.990 RESID 207 (P): ----- ----- 0.576 -0.791 -1.089 ----- RESID 208 (G): 3.812 ----- 1.099 0.487 ----- 0.396 RESID 209 (A): -1.240 ----- 0.272 -0.445 -0.717 -0.654 RESID 210 (T): -5.014 ----- -0.015 -1.200 0.844 0.709 RESID 211 (L): -3.416 ----- 1.258 -0.507 -1.383 -0.020 RESID 212 (E): 0.629 ----- 0.890 0.334 -0.360 -0.458 RESID 213 (E): 0.508 ----- 0.826 0.072 -0.677 0.312 RESID 214 (M): 1.265 ----- -0.918 0.040 -0.474 -0.007 RESID 215 (M): -2.161 ----- 1.796 0.500 -0.461 0.319 RESID 216 (T): 4.529 ----- -0.344 0.145 -0.537 0.222 RESID 217 (A): -1.930 ----- 0.687 -0.085 -0.419 -0.371 RESID 218 (C): -4.681 ----- 1.457 1.856 0.579 -0.417 RESID 219 (Q): 1.000 ----- 0.072 0.583 -1.002 0.033 RESID 220 (G): -4.209 ----- 0.376 -0.589 ----- -0.124 DATA CS_STAT_INFO N RMS: 2.583 ppm Count: 168 Average Difference: 0.109 +/- 2.588 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.003 ppm Count: 179 Average Difference: -0.055 +/- 1.004 ppm DATA CS_STAT_INFO CA RMS: 1.246 ppm Count: 188 Average Difference: 0.335 +/- 1.204 ppm DATA CS_STAT_INFO CB RMS: 1.279 ppm Count: 164 Average Difference: 0.916 +/- 0.896 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 168 Average Difference: 0.012 +/- 0.463 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 118.211 3.586 RESID 2 (I): C 175.076 175.076 174.265 0.811 RESID 2 (I): CA 60.065 60.065 58.944 1.121 RESID 2 (I): CB 36.922 36.922 40.226 -3.304 RESID 2 (I): H 8.833 8.833 8.117 0.716 RESID 3 (V): N 123.386 123.386 123.505 -0.119 RESID 3 (V): C 173.600 173.600 174.641 -1.041 RESID 3 (V): CA 58.889 58.889 60.282 -1.393 RESID 3 (V): CB 34.329 34.329 36.176 -1.847 RESID 3 (V): H 8.866 8.866 9.086 -0.220 RESID 4 (Q): N 122.509 122.509 120.926 1.583 RESID 4 (Q): C 176.878 176.878 176.099 0.779 RESID 4 (Q): CA 54.598 54.598 54.095 0.503 RESID 4 (Q): CB 29.830 29.830 30.012 -0.182 RESID 4 (Q): H 8.295 8.295 8.477 -0.182 RESID 5 (N): N 124.919 124.919 122.246 2.673 RESID 5 (N): C 177.265 177.265 177.454 -0.189 RESID 5 (N): CA 50.735 50.735 53.239 -2.504 RESID 5 (N): CB 38.044 38.044 38.871 -0.827 RESID 5 (N): H 8.826 8.826 8.818 0.008 RESID 6 (L): N 119.054 119.054 121.875 -2.821 RESID 6 (L): C 178.117 178.117 177.899 0.218 RESID 6 (L): CA 57.091 57.091 57.217 -0.126 RESID 6 (L): CB 40.486 40.486 40.632 -0.146 RESID 6 (L): H 8.122 8.122 8.571 -0.449 RESID 7 (Q): N 116.418 116.418 117.922 -1.504 RESID 7 (Q): C 176.219 176.219 176.469 -0.250 RESID 7 (Q): CA 55.744 55.744 55.571 0.173 RESID 7 (Q): CB 27.704 27.704 28.714 -1.010 RESID 7 (Q): H 7.508 7.508 7.792 -0.284 RESID 8 (G): N 108.195 108.195 106.678 1.517 RESID 8 (G): C 174.173 174.173 174.018 0.155 RESID 8 (G): CA 44.989 44.989 45.037 -0.048 RESID 8 (G): H 8.030 8.030 7.546 0.484 RESID 9 (Q): N 120.479 120.479 119.067 1.412 RESID 9 (Q): C 175.131 175.131 175.549 -0.418 RESID 9 (Q): CA 53.889 53.889 54.881 -0.992 RESID 9 (Q): CB 28.735 28.735 29.245 -0.510 RESID 9 (Q): H 7.856 7.856 8.117 -0.261 RESID 10 (M): N 121.290 121.290 121.075 0.215 RESID 10 (M): C 175.928 175.928 176.308 -0.380 RESID 10 (M): CA 53.759 53.759 54.077 -0.318 RESID 10 (M): CB 30.347 30.347 31.134 -0.787 RESID 10 (M): H 8.403 8.403 8.554 -0.151 RESID 11 (V): N 120.364 120.364 116.783 3.581 RESID 11 (V): C 174.208 174.208 174.252 -0.044 RESID 11 (V): CA 59.235 59.235 58.682 0.553 RESID 11 (V): CB 34.606 34.606 35.585 -0.979 RESID 11 (V): H 9.036 9.036 8.826 0.210 RESID 12 (H): N 121.877 121.877 122.801 -0.924 RESID 12 (H): CA 56.827 56.827 56.336 0.491 RESID 12 (H): CB 31.713 31.713 30.839 0.874 RESID 12 (H): H 8.642 8.642 8.517 0.125 RESID 13 (Q): N 126.102 126.102 126.948 -0.846 RESID 13 (Q): C 173.703 173.703 174.173 -0.470 RESID 13 (Q): CA 53.626 53.626 54.177 -0.551 RESID 13 (Q): CB 31.524 31.524 30.758 0.766 RESID 13 (Q): H 7.905 7.905 7.757 0.148 RESID 14 (A): N 125.798 125.798 127.039 -1.241 RESID 14 (A): C 178.115 178.115 178.074 0.041 RESID 14 (A): CA 51.739 51.739 52.182 -0.444 RESID 14 (A): CB 18.009 18.009 19.705 -1.696 RESID 14 (A): H 8.248 8.248 8.384 -0.136 RESID 15 (I): N 121.853 121.853 118.251 3.602 RESID 15 (I): C 174.670 174.670 176.166 -1.496 RESID 15 (I): CA 61.604 61.604 61.408 0.195 RESID 15 (I): CB 37.613 37.613 38.163 -0.550 RESID 15 (I): H 8.207 8.207 8.355 -0.148 RESID 16 (S): N 123.681 123.681 121.075 2.606 RESID 16 (S): C 174.298 174.298 174.523 -0.225 RESID 16 (S): CA 55.823 55.823 56.436 -0.613 RESID 16 (S): CB 63.057 63.057 64.124 -1.067 RESID 16 (S): H 8.391 8.391 8.447 -0.056 RESID 17 (P): C 178.827 178.827 177.936 0.891 RESID 17 (P): CA 65.038 65.038 65.180 -0.142 RESID 17 (P): CB 31.142 31.142 31.728 -0.586 RESID 18 (R): N 116.467 116.467 117.075 -0.608 RESID 18 (R): C 179.351 179.351 177.772 1.579 RESID 18 (R): CA 58.853 58.853 59.630 -0.777 RESID 18 (R): CB 28.926 28.926 29.798 -0.872 RESID 18 (R): H 7.914 7.914 7.635 0.279 RESID 19 (T): N 119.838 119.838 117.692 2.146 RESID 19 (T): C 175.796 175.796 176.523 -0.727 RESID 19 (T): CA 65.919 65.919 67.044 -1.125 RESID 19 (T): CB 67.762 67.762 68.348 -0.586 RESID 19 (T): H 7.620 7.620 7.340 0.280 RESID 20 (L): N 121.383 121.383 122.799 -1.416 RESID 20 (L): C 178.591 178.591 178.198 0.393 RESID 20 (L): CA 57.802 57.802 58.313 -0.512 RESID 20 (L): CB 40.426 40.426 41.921 -1.495 RESID 20 (L): H 7.963 7.963 8.472 -0.509 RESID 21 (N): N 116.284 116.284 117.396 -1.112 RESID 21 (N): C 177.526 177.526 177.411 0.115 RESID 21 (N): CA 55.679 55.679 56.703 -1.024 RESID 21 (N): CB 37.657 37.657 38.172 -0.515 RESID 21 (N): H 8.518 8.518 8.316 0.202 RESID 22 (A): N 122.464 122.464 123.764 -1.300 RESID 22 (A): CA 54.486 54.486 55.123 -0.637 RESID 22 (A): CB 17.409 17.409 18.113 -0.704 RESID 22 (A): H 7.686 7.686 8.049 -0.363 RESID 23 (W): C 175.906 175.906 178.026 -2.120 RESID 23 (W): CA 58.118 58.118 60.258 -2.139 RESID 24 (V): N 118.364 118.364 114.706 3.658 RESID 24 (V): C 178.306 178.306 177.734 0.572 RESID 24 (V): CA 66.121 66.121 65.395 0.726 RESID 24 (V): CB 30.675 30.675 31.299 -0.624 RESID 24 (V): H 8.211 8.211 8.135 0.076 RESID 25 (K): N 118.058 118.058 121.173 -3.115 RESID 25 (K): C 178.704 178.704 178.535 0.169 RESID 25 (K): CA 58.386 58.386 58.126 0.260 RESID 25 (K): CB 30.792 30.792 32.003 -1.211 RESID 25 (K): H 7.664 7.664 7.590 0.074 RESID 26 (V): C 177.469 177.469 178.153 -0.684 RESID 26 (V): CA 65.601 65.601 66.866 -1.265 RESID 27 (V): N 120.450 120.450 119.293 1.157 RESID 27 (V): C 179.017 179.017 177.850 1.167 RESID 27 (V): CA 65.332 65.332 66.089 -0.757 RESID 27 (V): H 7.267 7.267 7.458 -0.191 RESID 28 (E): N 120.013 120.013 118.487 1.526 RESID 28 (E): C 178.548 178.548 179.383 -0.835 RESID 28 (E): CA 58.829 58.829 59.238 -0.409 RESID 28 (E): CB 28.996 28.996 29.495 -0.499 RESID 28 (E): H 8.152 8.152 7.560 0.592 RESID 29 (E): N 116.341 116.341 118.736 -2.395 RESID 29 (E): C 178.425 178.425 178.562 -0.137 RESID 29 (E): CA 58.074 58.074 57.990 0.084 RESID 29 (E): CB 29.963 29.963 30.164 -0.201 RESID 29 (E): H 8.016 8.016 8.057 -0.041 RESID 30 (K): N 115.917 115.917 120.591 -4.674 RESID 30 (K): C 176.723 176.723 175.760 0.963 RESID 30 (K): CA 54.979 54.979 54.059 0.920 RESID 30 (K): CB 31.428 31.428 30.315 1.113 RESID 30 (K): H 8.305 8.305 8.335 -0.030 RESID 31 (A): N 123.568 123.568 123.457 0.111 RESID 31 (A): C 174.002 174.002 176.974 -2.972 RESID 31 (A): CA 52.659 52.659 54.605 -1.946 RESID 31 (A): CB 16.561 16.561 18.239 -1.678 RESID 31 (A): H 7.776 7.776 7.325 0.451 RESID 32 (F): N 113.734 113.734 113.980 -0.246 RESID 32 (F): C 174.655 174.655 174.091 0.564 RESID 32 (F): CA 57.609 57.609 54.689 2.920 RESID 32 (F): CB 36.684 36.684 37.592 -0.908 RESID 32 (F): H 7.165 7.165 7.174 -0.009 RESID 33 (S): N 114.771 114.771 118.316 -3.545 RESID 33 (S): C 173.330 173.330 174.721 -1.391 RESID 33 (S): CA 56.575 56.575 56.006 0.569 RESID 33 (S): CB 62.710 62.710 63.968 -1.258 RESID 33 (S): H 7.103 7.103 7.459 -0.356 RESID 34 (P): C 178.587 178.587 178.202 0.385 RESID 34 (P): CA 65.758 65.758 65.169 0.589 RESID 34 (P): CB 30.853 30.853 31.804 -0.951 RESID 35 (E): N 116.146 116.146 118.264 -2.118 RESID 35 (E): C 177.344 177.344 178.651 -1.307 RESID 35 (E): CA 58.325 58.325 58.821 -0.496 RESID 35 (E): CB 28.896 28.896 29.274 -0.378 RESID 35 (E): H 8.524 8.524 7.749 0.775 RESID 36 (V): N 117.234 117.234 119.772 -2.538 RESID 36 (V): C 176.812 176.812 177.596 -0.784 RESID 36 (V): CA 64.662 64.662 66.203 -1.540 RESID 36 (V): CB 30.815 30.815 31.723 -0.908 RESID 36 (V): H 8.182 8.182 7.928 0.254 RESID 37 (I): N 119.576 119.576 120.423 -0.847 RESID 37 (I): C 175.364 175.364 174.953 0.411 RESID 37 (I): CA 67.294 67.294 67.110 0.184 RESID 37 (I): CB 34.073 34.073 35.540 -1.467 RESID 37 (I): H 7.438 7.438 7.517 -0.079 RESID 38 (P): C 180.208 180.208 179.047 1.161 RESID 38 (P): CA 64.949 64.949 65.951 -1.002 RESID 38 (P): CB 29.647 29.647 31.587 -1.940 RESID 39 (M): N 116.366 116.366 116.583 -0.217 RESID 39 (M): C 177.328 177.328 178.345 -1.017 RESID 39 (M): CA 57.774 57.774 57.357 0.417 RESID 39 (M): CB 31.107 31.107 31.579 -0.472 RESID 39 (M): H 7.018 7.018 7.531 -0.513 RESID 40 (F): N 120.980 120.980 121.043 -0.063 RESID 40 (F): C 178.739 178.739 177.147 1.592 RESID 40 (F): CA 61.458 61.458 61.666 -0.208 RESID 40 (F): CB 37.615 37.615 38.906 -1.291 RESID 40 (F): H 8.748 8.748 8.949 -0.201 RESID 41 (S): N 114.837 114.837 115.000 -0.163 RESID 41 (S): C 175.784 175.784 176.766 -0.982 RESID 41 (S): CA 61.979 61.979 61.214 0.765 RESID 41 (S): H 8.327 8.327 8.136 0.191 RESID 42 (A): N 122.409 122.409 125.699 -3.290 RESID 42 (A): C 180.423 180.423 180.144 0.279 RESID 42 (A): CA 54.191 54.191 54.554 -0.363 RESID 42 (A): CB 17.418 17.418 18.651 -1.232 RESID 42 (A): H 7.703 7.703 7.612 0.091 RESID 43 (L): C 176.663 176.663 177.893 -1.230 RESID 43 (L): CA 55.701 55.701 56.567 -0.866 RESID 44 (S): N 109.630 109.630 111.035 -1.405 RESID 44 (S): C 174.789 174.789 173.426 1.363 RESID 44 (S): CA 57.060 57.060 57.843 -0.783 RESID 44 (S): CB 62.801 62.801 62.737 0.064 RESID 44 (S): H 7.083 7.083 7.415 -0.332 RESID 45 (E): N 125.573 125.573 120.951 4.622 RESID 45 (E): C 178.209 178.209 177.328 0.881 RESID 45 (E): CA 57.828 57.828 57.297 0.531 RESID 45 (E): CB 28.286 28.286 29.053 -0.767 RESID 45 (E): H 7.005 7.005 7.072 -0.067 RESID 46 (G): N 115.883 115.883 111.533 4.350 RESID 46 (G): C 174.335 174.335 174.254 0.081 RESID 46 (G): CA 45.438 45.438 45.121 0.317 RESID 46 (G): H 9.218 9.218 8.916 0.302 RESID 47 (A): N 120.289 120.289 124.646 -4.357 RESID 47 (A): C 178.457 178.457 177.286 1.171 RESID 47 (A): CA 52.699 52.699 51.984 0.715 RESID 47 (A): CB 19.300 19.300 19.344 -0.044 RESID 47 (A): H 7.425 7.425 7.450 -0.025 RESID 48 (T): N 109.456 109.456 115.557 -6.101 RESID 48 (T): C 174.625 174.625 174.612 0.013 RESID 48 (T): CA 59.497 59.497 59.566 -0.069 RESID 48 (T): CB 68.913 68.913 68.825 0.088 RESID 48 (T): H 8.714 8.714 8.032 0.682 RESID 49 (P): C 176.943 176.943 178.617 -1.674 RESID 49 (P): CA 66.751 66.751 66.260 0.491 RESID 49 (P): CB 29.736 29.736 31.621 -1.885 RESID 50 (Q): N 116.430 116.430 117.210 -0.780 RESID 50 (Q): C 178.919 178.919 177.820 1.099 RESID 50 (Q): CA 59.693 59.693 59.150 0.543 RESID 50 (Q): CB 28.084 28.084 28.287 -0.203 RESID 50 (Q): H 8.343 8.343 7.969 0.374 RESID 51 (D): N 120.777 120.777 120.375 0.402 RESID 51 (D): C 178.224 178.224 179.038 -0.814 RESID 51 (D): CA 57.243 57.243 57.266 -0.022 RESID 51 (D): CB 40.659 40.659 40.570 0.089 RESID 51 (D): H 7.911 7.911 7.679 0.232 RESID 52 (L): N 120.348 120.348 119.940 0.408 RESID 52 (L): C 178.982 178.982 179.034 -0.052 RESID 52 (L): CA 57.719 57.719 58.212 -0.493 RESID 52 (L): CB 39.370 39.370 41.749 -2.379 RESID 52 (L): H 8.047 8.047 8.352 -0.305 RESID 53 (N): N 118.184 118.184 117.547 0.637 RESID 53 (N): C 178.149 178.149 177.875 0.274 RESID 53 (N): CA 56.040 56.040 56.132 -0.092 RESID 53 (N): CB 36.716 36.716 38.044 -1.328 RESID 53 (N): H 8.598 8.598 8.412 0.186 RESID 54 (T): N 120.221 120.221 118.627 1.594 RESID 54 (T): C 177.093 177.093 176.472 0.621 RESID 54 (T): CA 66.747 66.747 66.958 -0.211 RESID 54 (T): CB 67.605 67.605 68.745 -1.140 RESID 54 (T): H 8.376 8.376 8.129 0.247 RESID 55 (M): N 120.351 120.351 119.696 0.655 RESID 55 (M): C 179.471 179.471 179.155 0.316 RESID 55 (M): CA 59.922 59.922 57.714 2.208 RESID 55 (M): CB 32.091 32.091 31.515 0.576 RESID 55 (M): H 7.899 7.899 7.947 -0.048 RESID 56 (L): N 121.056 121.056 119.767 1.289 RESID 56 (L): C 178.977 178.977 179.614 -0.637 RESID 56 (L): CA 57.792 57.792 57.527 0.265 RESID 56 (L): CB 40.223 40.223 41.326 -1.103 RESID 56 (L): H 8.531 8.531 8.008 0.522 RESID 57 (N): N 116.462 116.462 118.521 -2.059 RESID 57 (N): C 177.102 177.102 177.893 -0.791 RESID 57 (N): CA 54.773 54.773 56.486 -1.713 RESID 57 (N): CB 37.592 37.592 38.840 -1.248 RESID 57 (N): H 8.376 8.376 8.632 -0.256 RESID 58 (T): N 111.759 111.759 114.946 -3.187 RESID 58 (T): C 174.958 174.958 175.868 -0.910 RESID 58 (T): CA 63.640 63.640 65.301 -1.661 RESID 58 (T): CB 69.069 69.069 69.164 -0.095 RESID 58 (T): H 7.485 7.485 7.865 -0.380 RESID 59 (V): N 120.111 120.111 115.939 4.172 RESID 59 (V): C 175.994 175.994 176.125 -0.131 RESID 59 (V): CA 62.564 62.564 60.375 2.189 RESID 59 (V): CB 30.523 30.523 31.266 -0.743 RESID 59 (V): H 7.304 7.304 7.629 -0.325 RESID 60 (G): N 113.268 113.268 111.044 2.224 RESID 60 (G): C 174.472 174.472 175.228 -0.756 RESID 60 (G): CA 44.892 44.892 47.288 -2.396 RESID 60 (G): H 8.192 8.192 7.501 0.691 RESID 61 (G): N 108.982 108.982 107.990 0.992 RESID 61 (G): C 173.931 173.931 175.339 -1.408 RESID 61 (G): CA 44.891 44.891 45.845 -0.954 RESID 61 (G): H 8.208 8.208 8.277 -0.069 RESID 62 (H): N 119.366 119.366 122.599 -3.233 RESID 62 (H): CA 55.375 55.375 55.666 -0.291 RESID 62 (H): CB 28.338 28.338 28.034 0.304 RESID 62 (H): H 8.250 8.250 7.603 0.647 RESID 63 (Q): N 120.109 120.109 124.634 -4.525 RESID 63 (Q): C 178.616 178.616 176.894 1.722 RESID 63 (Q): CA 60.120 60.120 59.049 1.071 RESID 63 (Q): CB 27.520 27.520 28.038 -0.518 RESID 63 (Q): H 8.314 8.314 7.968 0.346 RESID 64 (A): N 122.074 122.074 122.513 -0.439 RESID 64 (A): C 180.645 180.645 179.080 1.565 RESID 64 (A): CA 54.781 54.781 54.812 -0.032 RESID 64 (A): CB 16.830 16.830 17.815 -0.985 RESID 64 (A): H 8.641 8.641 8.593 0.048 RESID 65 (A): N 122.037 122.037 121.556 0.481 RESID 65 (A): C 179.165 179.165 179.263 -0.098 RESID 65 (A): CA 54.300 54.300 54.814 -0.514 RESID 65 (A): CB 17.403 17.403 18.415 -1.012 RESID 65 (A): H 7.947 7.947 8.139 -0.192 RESID 66 (M): N 115.905 115.905 117.868 -1.963 RESID 66 (M): C 179.427 179.427 178.350 1.077 RESID 66 (M): CA 56.210 56.210 58.181 -1.971 RESID 66 (M): CB 29.680 29.680 31.832 -2.152 RESID 66 (M): H 8.328 8.328 8.478 -0.150 RESID 67 (Q): N 120.620 120.620 118.978 1.642 RESID 67 (Q): C 178.381 178.381 178.651 -0.270 RESID 67 (Q): CA 58.494 58.494 58.787 -0.293 RESID 67 (Q): CB 26.902 26.902 28.188 -1.286 RESID 67 (Q): H 8.177 8.177 8.238 -0.061 RESID 68 (M): N 119.708 119.708 119.318 0.390 RESID 68 (M): C 179.669 179.669 178.909 0.760 RESID 68 (M): CA 58.422 58.422 57.580 0.842 RESID 68 (M): CB 31.717 31.717 31.797 -0.080 RESID 68 (M): H 7.565 7.565 7.763 -0.198 RESID 69 (L): N 123.233 123.233 120.116 3.117 RESID 69 (L): C 178.454 178.454 178.947 -0.493 RESID 69 (L): CA 58.509 58.509 58.043 0.466 RESID 69 (L): CB 40.712 40.712 41.112 -0.400 RESID 69 (L): H 8.292 8.292 8.473 -0.181 RESID 70 (K): N 119.545 119.545 120.227 -0.682 RESID 70 (K): C 178.891 178.891 178.545 0.346 RESID 70 (K): CA 59.369 59.369 60.358 -0.989 RESID 70 (K): CB 30.800 30.800 32.197 -1.397 RESID 70 (K): H 8.309 8.309 8.340 -0.031 RESID 71 (E): N 119.052 119.052 118.272 0.780 RESID 71 (E): C 179.463 179.463 179.126 0.337 RESID 71 (E): CA 59.085 59.085 59.488 -0.403 RESID 71 (E): CB 28.395 28.395 29.322 -0.927 RESID 71 (E): H 8.167 8.167 7.898 0.269 RESID 72 (T): N 117.959 117.959 117.076 0.883 RESID 72 (T): C 175.916 175.916 176.760 -0.844 RESID 72 (T): CA 66.929 66.929 67.471 -0.542 RESID 72 (T): CB 68.245 68.245 68.650 -0.405 RESID 72 (T): H 7.798 7.798 7.733 0.065 RESID 73 (I): N 122.304 122.304 121.709 0.595 RESID 73 (I): C 176.862 176.862 177.854 -0.992 RESID 73 (I): CA 65.578 65.578 66.261 -0.683 RESID 73 (I): CB 37.005 37.005 37.861 -0.856 RESID 73 (I): H 8.264 8.264 8.677 -0.413 RESID 74 (N): N 116.969 116.969 118.135 -1.166 RESID 74 (N): C 178.642 178.642 177.244 1.398 RESID 74 (N): CA 55.608 55.608 56.432 -0.824 RESID 74 (N): CB 36.993 36.993 38.212 -1.219 RESID 74 (N): H 8.168 8.168 8.600 -0.432 RESID 75 (E): N 122.119 122.119 120.484 1.635 RESID 75 (E): C 179.549 179.549 178.540 1.009 RESID 75 (E): CA 58.922 58.922 59.382 -0.460 RESID 75 (E): CB 28.408 28.408 29.433 -1.025 RESID 75 (E): H 7.917 7.917 7.905 0.012 RESID 76 (E): N 120.864 120.864 119.325 1.539 RESID 76 (E): C 179.419 179.419 178.382 1.037 RESID 76 (E): CA 57.666 57.666 58.413 -0.747 RESID 76 (E): CB 26.090 26.090 28.806 -2.716 RESID 76 (E): H 8.093 8.093 8.106 -0.013 RESID 77 (A): N 124.313 124.313 121.131 3.182 RESID 77 (A): C 178.886 178.886 179.188 -0.302 RESID 77 (A): CA 54.409 54.409 55.076 -0.667 RESID 77 (A): CB 16.646 16.646 18.270 -1.624 RESID 77 (A): H 8.252 8.252 8.060 0.192 RESID 78 (A): N 119.677 119.677 120.534 -0.857 RESID 78 (A): C 181.363 181.363 179.686 1.677 RESID 78 (A): CA 54.216 54.216 54.676 -0.460 RESID 78 (A): CB 16.780 16.780 18.339 -1.559 RESID 78 (A): H 7.448 7.448 7.669 -0.221 RESID 79 (E): N 121.439 121.439 118.514 2.925 RESID 79 (E): C 178.435 178.435 178.431 0.004 RESID 79 (E): CA 58.108 58.108 58.659 -0.551 RESID 79 (E): CB 28.086 28.086 29.340 -1.254 RESID 79 (E): H 7.703 7.703 7.636 0.067 RESID 80 (W): N 121.542 121.542 122.766 -1.224 RESID 80 (W): C 179.638 179.638 177.485 2.153 RESID 80 (W): CA 61.332 61.332 60.786 0.546 RESID 80 (W): CB 28.839 28.839 29.554 -0.715 RESID 80 (W): H 8.403 8.403 8.769 -0.366 RESID 81 (D): N 120.032 120.032 117.772 2.260 RESID 81 (D): C 178.560 178.560 179.255 -0.695 RESID 81 (D): CA 57.136 57.136 57.097 0.039 RESID 81 (D): CB 38.998 38.998 40.011 -1.013 RESID 81 (D): H 8.160 8.160 8.148 0.012 RESID 82 (R): N 121.010 121.010 119.556 1.454 RESID 82 (R): C 178.218 178.218 178.159 0.059 RESID 82 (R): CA 58.773 58.773 58.583 0.190 RESID 82 (R): CB 29.634 29.634 30.244 -0.610 RESID 82 (R): H 7.773 7.773 7.434 0.339 RESID 83 (L): N 117.073 117.073 117.176 -0.103 RESID 83 (L): C 176.303 176.303 176.907 -0.604 RESID 83 (L): CA 54.728 54.728 56.348 -1.620 RESID 83 (L): CB 41.595 41.595 42.455 -0.860 RESID 83 (L): H 7.524 7.524 7.659 -0.135 RESID 84 (H): N 117.332 117.332 117.231 0.101 RESID 84 (H): CA 52.667 52.667 52.288 0.379 RESID 84 (H): CB 26.492 26.492 30.500 -4.008 RESID 84 (H): H 7.605 7.605 7.865 -0.260 RESID 85 (P): C 177.121 177.121 175.948 1.173 RESID 85 (P): CA 62.693 62.693 62.532 0.161 RESID 85 (P): CB 30.970 30.970 32.372 -1.402 RESID 86 (V): N 121.026 121.026 120.572 0.454 RESID 86 (V): C 176.285 176.285 175.526 0.759 RESID 86 (V): CA 61.702 61.702 63.129 -1.427 RESID 86 (V): CB 31.980 31.980 31.961 0.019 RESID 86 (V): H 8.128 8.128 8.120 0.008 RESID 87 (H): N 125.331 125.331 124.631 0.700 RESID 87 (H): CA 55.413 55.413 55.414 -0.001 RESID 87 (H): CB 29.192 29.192 30.439 -1.247 RESID 87 (H): H 8.764 8.764 8.541 0.223 RESID 88 (A): N 127.669 127.669 128.104 -0.435 RESID 88 (A): C 177.486 177.486 177.654 -0.168 RESID 88 (A): CA 51.838 51.838 52.720 -0.882 RESID 88 (A): CB 18.382 18.382 19.290 -0.907 RESID 88 (A): H 8.390 8.390 8.586 -0.196 RESID 89 (G): N 109.329 109.329 108.539 0.790 RESID 89 (G): C 171.236 171.236 173.044 -1.808 RESID 89 (G): CA 43.948 43.948 44.286 -0.338 RESID 89 (G): H 7.941 7.941 8.132 -0.191 RESID 90 (P): C 176.958 176.958 176.141 0.817 RESID 90 (P): CA 62.511 62.511 62.769 -0.258 RESID 90 (P): CB 31.228 31.228 32.425 -1.197 RESID 91 (I): N 122.182 122.182 117.737 4.445 RESID 91 (I): C 175.783 175.783 175.499 0.284 RESID 91 (I): CA 59.715 59.715 60.448 -0.733 RESID 91 (I): CB 37.690 37.690 38.796 -1.106 RESID 91 (I): H 8.241 8.241 8.044 0.197 RESID 92 (A): N 130.752 130.752 129.858 0.894 RESID 92 (A): C 175.049 175.049 177.296 -2.247 RESID 92 (A): CA 50.053 50.053 50.618 -0.565 RESID 92 (A): CB 17.025 17.025 18.264 -1.239 RESID 92 (A): H 8.263 8.263 8.455 -0.192 RESID 93 (P): C 178.175 178.175 177.111 1.064 RESID 93 (P): CA 63.531 63.531 64.486 -0.955 RESID 93 (P): CB 30.598 30.598 31.848 -1.250 RESID 94 (G): N 112.274 112.274 104.043 8.231 RESID 94 (G): C 174.269 174.269 173.909 0.360 RESID 94 (G): CA 44.950 44.950 44.844 0.105 RESID 94 (G): H 8.613 8.613 8.054 0.559 RESID 95 (Q): N 120.049 120.049 118.950 1.099 RESID 95 (Q): C 175.195 175.195 175.258 -0.063 RESID 95 (Q): CA 54.181 54.181 54.578 -0.397 RESID 95 (Q): CB 28.964 28.964 30.843 -1.879 RESID 95 (Q): H 7.788 7.788 7.804 -0.016 RESID 96 (M): N 121.542 121.542 119.463 2.079 RESID 96 (M): C 176.075 176.075 175.947 0.128 RESID 96 (M): CA 54.302 54.302 53.893 0.409 RESID 96 (M): CB 33.487 33.487 33.543 -0.056 RESID 96 (M): H 8.414 8.414 8.302 0.112 RESID 97 (R): N 123.895 123.895 124.316 -0.421 RESID 97 (R): C 174.886 174.886 176.135 -1.249 RESID 97 (R): CA 54.851 54.851 56.334 -1.483 RESID 97 (R): CB 29.102 29.102 31.353 -2.251 RESID 97 (R): H 8.668 8.668 8.579 0.089 RESID 98 (E): N 123.454 123.454 126.102 -2.648 RESID 98 (E): C 174.698 174.698 175.028 -0.330 RESID 98 (E): CA 53.934 53.934 54.563 -0.629 RESID 98 (E): CB 28.870 28.870 28.956 -0.085 RESID 98 (E): H 8.640 8.640 8.770 -0.130 RESID 99 (P): C 177.310 177.310 176.660 0.650 RESID 99 (P): CA 62.255 62.255 61.942 0.313 RESID 100 (R): N 122.249 122.249 121.165 1.084 RESID 100 (R): C 178.541 178.541 178.521 0.020 RESID 100 (R): CA 52.791 52.791 53.815 -1.024 RESID 100 (R): CB 29.651 29.651 31.200 -1.549 RESID 100 (R): H 9.705 9.705 8.664 1.041 RESID 101 (G): N 117.171 117.171 109.102 8.069 RESID 101 (G): C 176.082 176.082 176.092 -0.010 RESID 101 (G): CA 47.978 47.978 47.430 0.548 RESID 101 (G): H 11.576 11.576 9.306 2.270 RESID 102 (S): N 115.107 115.107 115.918 -0.811 RESID 102 (S): C 176.928 176.928 176.212 0.716 RESID 102 (S): CA 60.505 60.505 61.536 -1.031 RESID 102 (S): CB 61.273 61.273 62.843 -1.570 RESID 102 (S): H 9.200 9.200 8.546 0.654 RESID 103 (D): N 123.327 123.327 123.198 0.129 RESID 103 (D): C 179.792 179.792 178.027 1.765 RESID 103 (D): CA 56.436 56.436 57.075 -0.639 RESID 103 (D): CB 40.660 40.660 40.435 0.225 RESID 103 (D): H 7.313 7.313 7.380 -0.067 RESID 104 (I): N 126.089 126.089 119.028 7.061 RESID 104 (I): C 172.708 172.708 176.451 -3.743 RESID 104 (I): CA 65.268 65.268 63.982 1.286 RESID 104 (I): CB 35.733 35.733 37.431 -1.698 RESID 104 (I): H 7.376 7.376 7.450 -0.074 RESID 105 (A): N 112.574 112.574 118.068 -5.494 RESID 105 (A): C 177.245 177.245 177.596 -0.351 RESID 105 (A): CA 50.158 50.158 51.642 -1.484 RESID 105 (A): CB 17.583 17.583 19.153 -1.570 RESID 105 (A): H 6.905 6.905 7.507 -0.602 RESID 106 (G): N 102.545 102.545 106.545 -4.000 RESID 106 (G): C 173.806 173.806 175.583 -1.777 RESID 106 (G): CA 44.935 44.935 45.976 -1.041 RESID 106 (G): H 6.901 6.901 7.359 -0.458 RESID 107 (T): N 113.545 113.545 113.310 0.235 RESID 107 (T): C 176.994 176.994 175.772 1.222 RESID 107 (T): CA 63.491 63.491 64.367 -0.876 RESID 107 (T): CB 68.163 68.163 68.793 -0.630 RESID 107 (T): H 8.167 8.167 7.776 0.391 RESID 108 (T): N 106.587 106.587 112.045 -5.458 RESID 108 (T): C 173.286 173.286 174.103 -0.817 RESID 108 (T): CA 60.644 60.644 61.168 -0.524 RESID 108 (T): CB 68.841 68.841 69.647 -0.806 RESID 108 (T): H 7.078 7.078 7.564 -0.486 RESID 109 (S): N 112.545 112.545 115.826 -3.281 RESID 109 (S): C 174.072 174.072 173.363 0.709 RESID 109 (S): CA 53.759 53.759 57.261 -3.502 RESID 109 (S): CB 65.925 65.925 64.646 1.279 RESID 109 (S): H 7.063 7.063 8.010 -0.947 RESID 110 (T): N 113.000 113.000 113.789 -0.789 RESID 110 (T): C 175.876 175.876 176.164 -0.288 RESID 110 (T): CA 59.109 59.109 60.493 -1.384 RESID 110 (T): CB 70.769 70.769 71.135 -0.366 RESID 110 (T): H 8.787 8.787 8.173 0.614 RESID 111 (L): N 122.955 122.955 120.009 2.946 RESID 111 (L): C 178.190 178.190 178.784 -0.594 RESID 111 (L): CA 57.509 57.509 57.967 -0.458 RESID 111 (L): CB 39.984 39.984 40.760 -0.776 RESID 111 (L): H 8.744 8.744 8.728 0.016 RESID 112 (Q): N 116.038 116.038 118.331 -2.293 RESID 112 (Q): C 179.694 179.694 178.781 0.913 RESID 112 (Q): CA 59.104 59.104 58.922 0.182 RESID 112 (Q): CB 26.831 26.831 27.761 -0.930 RESID 112 (Q): H 8.087 8.087 8.619 -0.532 RESID 113 (E): N 121.141 121.141 119.611 1.530 RESID 113 (E): C 177.739 177.739 179.098 -1.359 RESID 113 (E): CA 58.363 58.363 58.816 -0.453 RESID 113 (E): CB 28.268 28.268 28.898 -0.630 RESID 113 (E): H 7.597 7.597 7.680 -0.083 RESID 114 (Q): N 118.191 118.191 119.631 -1.440 RESID 114 (Q): C 178.242 178.242 178.792 -0.550 RESID 114 (Q): CA 59.584 59.584 59.406 0.178 RESID 114 (Q): CB 26.944 26.944 28.915 -1.971 RESID 114 (Q): H 7.939 7.939 8.209 -0.270 RESID 115 (I): N 118.450 118.450 120.120 -1.670 RESID 115 (I): C 179.560 179.560 178.312 1.248 RESID 115 (I): CA 65.128 65.128 64.907 0.221 RESID 115 (I): CB 37.374 37.374 37.758 -0.384 RESID 115 (I): H 8.568 8.568 8.655 -0.087 RESID 116 (G): N 111.333 111.333 108.363 2.970 RESID 116 (G): C 176.068 176.068 175.208 0.860 RESID 116 (G): CA 46.753 46.753 46.966 -0.213 RESID 116 (G): H 8.096 8.096 8.162 -0.066 RESID 117 (W): N 121.898 121.898 121.120 0.778 RESID 117 (W): C 178.922 178.922 178.636 0.286 RESID 117 (W): CA 61.621 61.621 59.054 2.567 RESID 117 (W): CB 26.857 26.857 29.609 -2.752 RESID 117 (W): H 8.209 8.209 7.716 0.493 RESID 118 (M): N 116.542 116.542 117.716 -1.174 RESID 118 (M): C 177.388 177.388 177.284 0.104 RESID 118 (M): CA 59.236 59.236 58.854 0.382 RESID 118 (M): CB 33.926 33.926 33.037 0.889 RESID 118 (M): H 8.444 8.444 8.366 0.078 RESID 119 (T): N 105.059 105.059 108.475 -3.416 RESID 119 (T): C 173.698 173.698 174.524 -0.826 RESID 119 (T): CA 60.733 60.733 61.695 -0.962 RESID 119 (T): CB 69.513 69.513 69.264 0.249 RESID 119 (T): H 7.846 7.846 7.800 0.046 RESID 120 (H): N 123.771 123.771 123.798 -0.027 RESID 120 (H): CA 56.833 56.833 56.902 -0.069 RESID 120 (H): CB 28.064 28.064 30.974 -2.909 RESID 120 (H): H 7.164 7.164 7.763 -0.599 RESID 121 (N): N 119.903 119.903 119.476 0.427 RESID 121 (N): C 172.676 172.676 173.271 -0.595 RESID 121 (N): CA 48.856 48.856 50.141 -1.285 RESID 121 (N): CB 39.097 39.097 37.889 1.208 RESID 121 (N): H 7.343 7.343 7.380 -0.037 RESID 123 (P): C 177.534 177.534 176.394 1.140 RESID 123 (P): CA 63.741 63.741 62.934 0.808 RESID 123 (P): CB 31.775 31.775 32.150 -0.375 RESID 124 (I): N 122.849 122.849 122.405 0.444 RESID 124 (I): C 176.283 176.283 174.754 1.529 RESID 124 (I): CA 58.730 58.730 58.152 0.578 RESID 124 (I): CB 37.233 37.233 38.491 -1.258 RESID 124 (I): H 8.169 8.169 8.598 -0.429 RESID 125 (P): C 176.868 176.868 177.000 -0.132 RESID 125 (P): CA 62.385 62.385 62.047 0.338 RESID 125 (P): CB 27.782 27.782 30.060 -2.278 RESID 126 (V): N 116.294 116.294 119.053 -2.759 RESID 126 (V): C 176.590 176.590 177.240 -0.650 RESID 126 (V): CA 65.363 65.363 65.618 -0.255 RESID 126 (V): CB 29.835 29.835 30.704 -0.869 RESID 126 (V): H 8.970 8.970 8.073 0.897 RESID 127 (G): N 106.447 106.447 108.227 -1.780 RESID 127 (G): C 174.703 174.703 175.861 -1.158 RESID 127 (G): CA 46.749 46.749 47.305 -0.556 RESID 127 (G): H 7.652 7.652 8.611 -0.959 RESID 128 (E): N 121.623 121.623 121.707 -0.084 RESID 128 (E): C 179.564 179.564 178.937 0.627 RESID 128 (E): CA 57.803 57.803 59.182 -1.379 RESID 128 (E): CB 28.431 28.431 29.140 -0.709 RESID 128 (E): H 7.487 7.487 7.497 -0.010 RESID 129 (I): N 121.512 121.512 120.183 1.329 RESID 129 (I): C 176.160 176.160 177.654 -1.494 RESID 129 (I): CA 64.812 64.812 63.441 1.371 RESID 129 (I): CB 37.048 37.048 36.563 0.485 RESID 129 (I): H 7.989 7.989 8.153 -0.164 RESID 130 (Y): N 117.173 117.173 120.269 -3.096 RESID 130 (Y): C 178.253 178.253 177.074 1.179 RESID 130 (Y): CA 55.781 55.781 59.986 -4.205 RESID 130 (Y): CB 35.821 35.821 37.629 -1.808 RESID 130 (Y): H 7.165 7.165 7.778 -0.613 RESID 131 (K): N 116.783 116.783 119.477 -2.694 RESID 131 (K): C 177.704 177.704 178.722 -1.018 RESID 131 (K): CA 59.987 59.987 59.703 0.284 RESID 131 (K): CB 31.065 31.065 32.120 -1.055 RESID 131 (K): H 7.893 7.893 7.778 0.115 RESID 132 (R): N 118.109 118.109 119.615 -1.506 RESID 132 (R): C 179.163 179.163 178.800 0.363 RESID 132 (R): CA 59.443 59.443 59.546 -0.103 RESID 132 (R): CB 28.311 28.311 30.047 -1.736 RESID 132 (R): H 7.444 7.444 7.809 -0.365 RESID 133 (W): N 122.208 122.208 118.540 3.668 RESID 133 (W): C 178.412 178.412 179.146 -0.734 RESID 133 (W): CA 57.982 57.982 58.706 -0.724 RESID 133 (W): CB 28.473 28.473 28.370 0.103 RESID 133 (W): H 7.848 7.848 7.696 0.152 RESID 134 (I): N 119.377 119.377 120.162 -0.785 RESID 134 (I): C 178.229 178.229 178.283 -0.054 RESID 134 (I): CA 64.967 64.967 65.741 -0.774 RESID 134 (I): CB 36.899 36.899 37.448 -0.549 RESID 134 (I): H 8.366 8.366 7.886 0.480 RESID 135 (I): N 121.583 121.583 120.139 1.444 RESID 135 (I): C 178.458 178.458 178.101 0.357 RESID 135 (I): CA 65.759 65.759 65.542 0.217 RESID 135 (I): CB 36.560 36.560 37.616 -1.056 RESID 135 (I): H 8.721 8.721 8.146 0.575 RESID 136 (L): N 122.910 122.910 120.225 2.685 RESID 136 (L): C 180.667 180.667 179.472 1.195 RESID 136 (L): CA 58.390 58.390 58.197 0.193 RESID 136 (L): CB 40.278 40.278 40.627 -0.348 RESID 136 (L): H 8.195 8.195 8.325 -0.130 RESID 137 (G): N 108.295 108.295 107.124 1.171 RESID 137 (G): C 175.559 175.559 176.422 -0.863 RESID 137 (G): CA 47.061 47.061 47.140 -0.079 RESID 137 (G): H 8.105 8.105 8.029 0.076 RESID 138 (L): N 123.082 123.082 122.583 0.499 RESID 138 (L): C 178.850 178.850 178.698 0.152 RESID 138 (L): CA 57.568 57.568 57.776 -0.208 RESID 138 (L): CB 40.986 40.986 41.576 -0.590 RESID 138 (L): H 9.333 9.333 8.344 0.989 RESID 139 (N): N 117.938 117.938 117.409 0.529 RESID 139 (N): C 177.742 177.742 177.320 0.422 RESID 139 (N): CA 56.583 56.583 56.384 0.199 RESID 139 (N): CB 38.574 38.574 38.259 0.315 RESID 139 (N): H 8.607 8.607 8.330 0.277 RESID 140 (K): N 119.634 119.634 120.196 -0.562 RESID 140 (K): C 178.941 178.941 178.822 0.119 RESID 140 (K): CA 59.532 59.532 59.548 -0.016 RESID 140 (K): CB 31.590 31.590 32.300 -0.710 RESID 140 (K): H 7.489 7.489 7.510 -0.021 RESID 141 (I): N 120.495 120.495 119.665 0.830 RESID 141 (I): C 178.242 178.242 177.885 0.357 RESID 141 (I): CA 64.715 64.715 65.352 -0.637 RESID 141 (I): CB 37.361 37.361 38.121 -0.760 RESID 141 (I): H 7.820 7.820 7.888 -0.068 RESID 142 (V): N 118.963 118.963 118.912 0.051 RESID 142 (V): C 178.837 178.837 177.933 0.904 RESID 142 (V): CA 65.102 65.102 65.817 -0.716 RESID 142 (V): CB 30.802 30.802 31.398 -0.596 RESID 142 (V): H 8.420 8.420 8.297 0.123 RESID 143 (R): N 118.110 118.110 118.682 -0.572 RESID 143 (R): C 177.905 177.905 178.711 -0.806 RESID 143 (R): CA 58.020 58.020 57.776 0.244 RESID 143 (R): CB 29.103 29.103 29.311 -0.208 RESID 143 (R): H 7.513 7.513 8.139 -0.626 RESID 144 (M): N 118.063 118.063 117.880 0.183 RESID 144 (M): CA 57.002 57.002 56.328 0.674 RESID 144 (M): CB 31.937 31.937 31.874 0.063 RESID 144 (M): H 7.708 7.708 7.805 -0.097 RESID 150 (I): C 175.950 175.950 176.320 -0.370 RESID 150 (I): CA 54.937 54.937 61.976 -7.039 RESID 151 (L): N 121.739 121.739 123.014 -1.275 RESID 151 (L): C 179.081 179.081 176.672 2.409 RESID 151 (L): CA 57.887 57.887 57.789 0.098 RESID 151 (L): CB 40.276 40.276 41.498 -1.222 RESID 151 (L): H 8.088 8.088 8.099 -0.011 RESID 152 (D): N 116.919 116.919 114.268 2.651 RESID 152 (D): CA 54.733 54.733 52.995 1.738 RESID 152 (D): CB 37.577 37.577 40.058 -2.481 RESID 152 (D): H 8.280 8.280 8.417 -0.137 RESID 154 (R): C 175.767 175.767 175.300 0.467 RESID 154 (R): CA 53.765 53.765 54.030 -0.265 RESID 154 (R): CB 31.828 31.828 32.550 -0.722 RESID 155 (Q): N 127.597 127.597 124.296 3.301 RESID 155 (Q): C 177.138 177.138 175.536 1.602 RESID 155 (Q): CA 55.402 55.402 55.832 -0.430 RESID 155 (Q): CB 26.369 26.369 29.359 -2.990 RESID 155 (Q): H 7.702 7.702 7.737 -0.035 RESID 156 (G): N 116.971 116.971 112.671 4.300 RESID 156 (G): C 173.487 173.487 175.030 -1.543 RESID 156 (G): CA 44.620 44.620 43.029 1.591 RESID 156 (G): H 9.766 9.766 8.488 1.278 RESID 157 (P): C 177.024 177.024 177.107 -0.083 RESID 157 (P): CA 65.236 65.236 64.669 0.567 RESID 158 (K): N 115.398 115.398 114.601 0.797 RESID 158 (K): C 175.647 175.647 175.788 -0.141 RESID 158 (K): CA 53.552 53.552 55.242 -1.690 RESID 158 (K): CB 31.288 31.288 33.103 -1.815 RESID 158 (K): H 8.449 8.449 7.952 0.497 RESID 159 (E): N 126.015 126.015 123.088 2.927 RESID 159 (E): C 174.613 174.613 174.801 -0.188 RESID 159 (E): CA 53.094 53.094 53.811 -0.717 RESID 159 (E): CB 30.960 30.960 29.889 1.071 RESID 159 (E): H 6.965 6.965 7.539 -0.574 RESID 160 (P): C 177.549 177.549 177.231 0.318 RESID 160 (P): CA 62.981 62.981 63.267 -0.286 RESID 160 (P): CB 31.569 31.569 32.194 -0.625 RESID 161 (F): N 128.330 128.330 124.845 3.485 RESID 161 (F): C 176.802 176.802 176.978 -0.176 RESID 161 (F): CA 62.509 62.509 62.361 0.148 RESID 161 (F): CB 38.425 38.425 39.734 -1.309 RESID 161 (F): H 9.365 9.365 9.168 0.197 RESID 162 (R): N 115.935 115.935 117.494 -1.559 RESID 162 (R): C 177.306 177.306 177.140 0.166 RESID 162 (R): CA 59.309 59.309 59.146 0.163 RESID 162 (R): CB 28.973 28.973 28.990 -0.017 RESID 162 (R): H 8.955 8.955 8.480 0.475 RESID 163 (D): N 119.341 119.341 120.801 -1.460 RESID 163 (D): C 178.200 178.200 178.050 0.150 RESID 163 (D): CA 56.673 56.673 56.930 -0.257 RESID 163 (D): CB 39.404 39.404 40.680 -1.276 RESID 163 (D): H 6.915 6.915 7.759 -0.844 RESID 164 (Y): N 124.517 124.517 122.102 2.415 RESID 164 (Y): C 176.010 176.010 176.863 -0.853 RESID 164 (Y): CA 59.022 59.022 61.416 -2.394 RESID 164 (Y): CB 37.334 37.334 38.032 -0.698 RESID 164 (Y): H 7.449 7.449 7.593 -0.144 RESID 165 (V): N 120.308 120.308 119.103 1.205 RESID 165 (V): C 177.809 177.809 177.985 -0.176 RESID 165 (V): CA 66.119 66.119 66.903 -0.784 RESID 165 (V): CB 30.516 30.516 30.790 -0.274 RESID 165 (V): H 8.233 8.233 7.966 0.267 RESID 166 (D): N 118.556 118.556 119.634 -1.078 RESID 166 (D): C 178.967 178.967 178.993 -0.026 RESID 166 (D): CA 57.397 57.397 57.319 0.078 RESID 166 (D): CB 40.402 40.402 40.108 0.294 RESID 166 (D): H 7.477 7.477 7.816 -0.339 RESID 167 (R): N 119.305 119.305 119.545 -0.240 RESID 167 (R): C 179.130 179.130 178.631 0.499 RESID 167 (R): CA 59.632 59.632 57.975 1.657 RESID 167 (R): CB 29.301 29.301 29.361 -0.060 RESID 167 (R): H 7.763 7.763 7.986 -0.223 RESID 168 (F): N 124.615 124.615 122.167 2.448 RESID 168 (F): CA 61.879 61.879 61.731 0.148 RESID 168 (F): H 8.964 8.964 8.601 0.363 RESID 193 (N): C 175.073 175.073 174.005 1.068 RESID 193 (N): CA 52.412 52.412 52.297 0.115 RESID 193 (N): CB 37.527 37.527 39.455 -1.927 RESID 194 (A): N 124.930 124.930 122.531 2.399 RESID 194 (A): C 175.707 175.707 177.023 -1.316 RESID 194 (A): CA 51.299 51.299 51.977 -0.678 RESID 194 (A): CB 17.885 17.885 19.561 -1.677 RESID 194 (A): H 7.170 7.170 7.429 -0.259 RESID 195 (N): N 119.594 119.594 119.584 0.010 RESID 195 (N): C 172.979 172.979 175.261 -2.282 RESID 195 (N): CA 50.967 50.967 51.867 -0.901 RESID 195 (N): CB 34.808 34.808 37.164 -2.356 RESID 195 (N): H 8.983 8.983 8.372 0.611 RESID 196 (P): C 178.957 178.957 177.888 1.069 RESID 196 (P): CA 66.313 66.313 66.274 0.039 RESID 196 (P): CB 31.188 31.188 31.688 -0.500 RESID 197 (D): N 115.874 115.874 115.851 0.023 RESID 197 (D): C 179.114 179.114 178.247 0.867 RESID 197 (D): CA 56.882 56.882 56.394 0.488 RESID 197 (D): CB 40.320 40.320 39.935 0.385 RESID 197 (D): H 7.625 7.625 8.645 -1.020 RESID 198 (C): N 116.924 116.924 120.124 -3.200 RESID 198 (C): C 176.465 176.465 176.071 0.394 RESID 198 (C): CA 63.169 63.169 61.361 1.808 RESID 198 (C): CB 27.167 27.167 27.960 -0.793 RESID 198 (C): H 8.464 8.464 9.026 -0.562 RESID 199 (K): N 122.133 122.133 121.129 1.004 RESID 199 (K): C 178.115 178.115 178.386 -0.271 RESID 199 (K): CA 60.964 60.964 60.284 0.680 RESID 199 (K): CB 31.361 31.361 32.336 -0.975 RESID 199 (K): H 9.412 9.412 8.540 0.872 RESID 200 (T): N 113.262 113.262 112.855 0.407 RESID 200 (T): C 176.415 176.415 176.547 -0.132 RESID 200 (T): CA 66.219 66.219 65.346 0.873 RESID 200 (T): CB 68.297 68.297 68.132 0.164 RESID 200 (T): H 7.494 7.494 7.701 -0.207 RESID 201 (I): N 122.732 122.732 120.997 1.735 RESID 201 (I): C 178.415 178.415 178.122 0.293 RESID 201 (I): CA 63.967 63.967 64.198 -0.231 RESID 201 (I): CB 37.242 37.242 37.786 -0.544 RESID 201 (I): H 6.728 6.728 7.054 -0.326 RESID 202 (L): N 119.251 119.251 120.838 -1.587 RESID 202 (L): C 180.658 180.658 179.327 1.331 RESID 202 (L): CA 57.064 57.064 57.508 -0.444 RESID 202 (L): CB 40.987 40.987 41.646 -0.659 RESID 202 (L): H 8.385 8.385 8.468 -0.083 RESID 203 (K): N 119.240 119.240 119.338 -0.098 RESID 203 (K): C 178.347 178.347 176.963 1.384 RESID 203 (K): CA 58.297 58.297 57.312 0.985 RESID 203 (K): CB 30.704 30.704 32.159 -1.455 RESID 203 (K): H 8.395 8.395 8.448 -0.053 RESID 204 (A): N 120.584 120.584 121.455 -0.871 RESID 204 (A): C 178.811 178.811 177.571 1.240 RESID 204 (A): CA 52.939 52.939 51.654 1.285 RESID 204 (A): CB 17.462 17.462 19.319 -1.857 RESID 204 (A): H 7.115 7.115 7.407 -0.292 RESID 205 (L): N 118.684 118.684 120.899 -2.215 RESID 205 (L): C 178.468 178.468 177.662 0.806 RESID 205 (L): CA 55.890 55.890 54.794 1.096 RESID 205 (L): CB 41.404 41.404 42.807 -1.403 RESID 205 (L): H 7.352 7.352 7.251 0.101 RESID 206 (G): N 104.984 104.984 108.034 -3.050 RESID 206 (G): C 171.732 171.732 174.737 -3.005 RESID 206 (G): CA 43.912 43.912 44.407 -0.495 RESID 206 (G): H 7.381 7.381 8.462 -1.081 RESID 207 (P): C 178.227 178.227 177.607 0.620 RESID 207 (P): CA 63.017 63.017 63.936 -0.919 RESID 207 (P): CB 30.945 30.945 32.108 -1.163 RESID 208 (G): N 110.320 110.320 106.961 3.359 RESID 208 (G): C 174.622 174.622 173.568 1.054 RESID 208 (G): CA 44.911 44.911 44.436 0.475 RESID 208 (G): H 8.686 8.686 8.294 0.392 RESID 209 (A): N 123.707 123.707 126.123 -2.416 RESID 209 (A): C 177.737 177.737 177.569 0.168 RESID 209 (A): CA 52.003 52.003 51.999 0.004 RESID 209 (A): CB 18.744 18.744 19.441 -0.697 RESID 209 (A): H 7.150 7.150 7.863 -0.713 RESID 210 (T): N 113.619 113.619 115.292 -1.673 RESID 210 (T): C 175.876 175.876 176.140 -0.264 RESID 210 (T): CA 60.024 60.024 61.213 -1.189 RESID 210 (T): CB 70.901 70.901 70.650 0.251 RESID 210 (T): H 8.527 8.527 8.165 0.362 RESID 211 (L): N 122.955 122.955 124.007 -1.052 RESID 211 (L): C 179.156 179.156 179.049 0.107 RESID 211 (L): CA 57.708 57.708 58.918 -1.210 RESID 211 (L): CB 40.105 40.105 41.747 -1.642 RESID 211 (L): H 8.744 8.744 8.688 0.056 RESID 212 (E): N 117.895 117.895 119.465 -1.570 RESID 212 (E): C 179.562 179.562 178.710 0.852 RESID 212 (E): CA 59.890 59.890 59.787 0.103 RESID 212 (E): CB 28.175 28.175 29.340 -1.165 RESID 212 (E): H 8.475 8.475 8.809 -0.334 RESID 213 (E): N 120.952 120.952 119.912 1.040 RESID 213 (E): C 180.145 180.145 179.324 0.821 RESID 213 (E): CA 58.972 58.972 59.155 -0.183 RESID 213 (E): CB 28.702 28.702 29.505 -0.803 RESID 213 (E): H 7.697 7.697 7.593 0.104 RESID 214 (M): N 120.336 120.336 118.286 2.050 RESID 214 (M): C 177.479 177.479 178.652 -1.173 RESID 214 (M): CA 59.799 59.799 57.691 2.108 RESID 214 (M): CB 32.189 32.189 31.709 0.480 RESID 214 (M): H 8.425 8.425 8.379 0.046 RESID 215 (M): N 117.288 117.288 118.253 -0.965 RESID 215 (M): C 179.727 179.727 178.722 1.005 RESID 215 (M): CA 58.940 58.940 59.832 -0.892 RESID 215 (M): CB 31.779 31.779 32.347 -0.568 RESID 215 (M): H 8.724 8.724 8.594 0.130 RESID 216 (T): N 117.071 117.071 115.514 1.557 RESID 216 (T): C 176.723 176.723 176.921 -0.198 RESID 216 (T): CA 66.075 66.075 66.736 -0.661 RESID 216 (T): CB 68.086 68.086 68.516 -0.430 RESID 216 (T): H 8.249 8.249 7.941 0.308 RESID 217 (A): N 123.326 123.326 124.486 -1.160 RESID 217 (A): C 179.598 179.598 178.510 1.088 RESID 217 (A): CA 54.428 54.428 54.529 -0.101 RESID 217 (A): CB 18.026 18.026 18.422 -0.396 RESID 217 (A): H 7.888 7.888 8.074 -0.186 RESID 218 (C): N 111.345 111.345 116.297 -4.952 RESID 218 (C): C 175.569 175.569 174.082 1.487 RESID 218 (C): CA 59.945 59.945 57.858 2.087 RESID 218 (C): CB 27.627 27.627 28.129 -0.502 RESID 218 (C): H 7.323 7.323 7.674 -0.351 RESID 219 (Q): N 122.489 122.489 121.602 0.887 RESID 219 (Q): C 176.515 176.515 176.321 0.194 RESID 219 (Q): CA 57.867 57.867 57.321 0.546 RESID 219 (Q): CB 27.685 27.685 28.905 -1.220 RESID 219 (Q): H 7.449 7.449 7.443 0.006 RESID 220 (G): N 109.961 109.961 113.326 -3.365 RESID 220 (G): C 174.537 174.537 173.830 0.707 RESID 220 (G): CA 44.908 44.908 45.395 -0.487 RESID 220 (G): H 8.537 8.537 8.657 -0.120 N HA C CA CB H RESID 3 (V): -0.119 ----- -1.041 -1.393 -1.847 -0.220 RESID 4 (Q): 1.583 ----- 0.779 0.503 -0.182 -0.182 RESID 5 (N): 2.673 ----- -0.189 -2.504 -0.827 0.008 RESID 6 (L): -2.821 ----- 0.218 -0.126 -0.146 -0.449 RESID 7 (Q): -1.504 ----- -0.250 0.173 -1.010 -0.284 RESID 8 (G): 1.517 ----- 0.155 -0.048 ----- 0.484 RESID 9 (Q): 1.412 ----- -0.418 -0.992 -0.510 -0.261 RESID 10 (M): 0.215 ----- -0.380 -0.318 -0.787 -0.151 RESID 11 (V): 3.581 ----- -0.044 0.553 -0.979 0.210 RESID 12 (H): -0.924 ----- ----- 0.491 0.874 0.125 RESID 13 (Q): -0.846 ----- -0.470 -0.551 0.766 0.148 RESID 14 (A): -1.241 ----- 0.041 -0.444 -1.696 -0.136 RESID 15 (I): 3.602 ----- -1.496 0.195 -0.550 -0.148 RESID 16 (S): 2.606 ----- -0.225 -0.613 -1.067 -0.056 RESID 17 (P): ----- ----- 0.891 -0.142 -0.586 ----- RESID 18 (R): -0.608 ----- 1.579 -0.777 -0.872 0.279 RESID 19 (T): 2.146 ----- -0.727 -1.125 -0.586 0.280 RESID 20 (L): -1.416 ----- 0.393 -0.512 -1.495 -0.509 RESID 21 (N): -1.112 ----- 0.115 -1.024 -0.515 0.202 RESID 22 (A): -1.300 ----- ----- -0.637 -0.704 -0.363 RESID 23 (W): ----- ----- -2.120 -2.139 ----- ----- RESID 24 (V): 3.658 ----- 0.572 0.726 -0.624 0.076 RESID 25 (K): -3.115 ----- 0.169 0.260 -1.211 0.074 RESID 26 (V): ----- ----- -0.684 -1.265 ----- ----- RESID 27 (V): 1.157 ----- 1.167 -0.757 ----- -0.191 RESID 28 (E): 1.526 ----- -0.835 -0.409 -0.499 0.592 RESID 29 (E): -2.395 ----- -0.137 0.084 -0.201 -0.041 RESID 30 (K): -4.674 ----- 0.963 0.920 1.113 -0.030 RESID 31 (A): 0.111 ----- -2.972 -1.946 -1.678 0.451 RESID 32 (F): -0.246 ----- 0.564 2.920 -0.908 -0.009 RESID 33 (S): -3.545 ----- -1.391 0.569 -1.258 -0.356 RESID 34 (P): ----- ----- 0.385 0.589 -0.951 ----- RESID 35 (E): -2.118 ----- -1.307 -0.496 -0.378 0.775 RESID 36 (V): -2.538 ----- -0.784 -1.540 -0.908 0.254 RESID 37 (I): -0.847 ----- 0.411 0.184 -1.467 -0.079 RESID 38 (P): ----- ----- 1.161 -1.002 -1.940 ----- RESID 39 (M): -0.217 ----- -1.017 0.417 -0.472 -0.513 RESID 40 (F): -0.063 ----- 1.592 -0.208 -1.291 -0.201 RESID 41 (S): -0.163 ----- -0.982 0.765 ----- 0.191 RESID 42 (A): -3.290 ----- 0.279 -0.363 -1.232 0.091 RESID 43 (L): ----- ----- -1.230 -0.866 ----- ----- RESID 44 (S): -1.405 ----- 1.363 -0.783 0.064 -0.332 RESID 45 (E): 4.622 ----- 0.881 0.531 -0.767 -0.067 RESID 46 (G): 4.350 ----- 0.081 0.317 ----- 0.302 RESID 47 (A): -4.357 ----- 1.171 0.715 -0.044 -0.025 RESID 48 (T): -6.101 ----- 0.013 -0.069 0.088 0.682 RESID 49 (P): ----- ----- -1.674 0.491 -1.885 ----- RESID 50 (Q): -0.780 ----- 1.099 0.543 -0.203 0.374 RESID 51 (D): 0.402 ----- -0.814 -0.022 0.089 0.232 RESID 52 (L): 0.408 ----- -0.052 -0.493 -2.379 -0.305 RESID 53 (N): 0.637 ----- 0.274 -0.092 -1.328 0.186 RESID 54 (T): 1.594 ----- 0.621 -0.211 -1.140 0.247 RESID 55 (M): 0.655 ----- 0.316 2.208 0.576 -0.048 RESID 56 (L): 1.289 ----- -0.637 0.265 -1.103 0.522 RESID 57 (N): -2.059 ----- -0.791 -1.713 -1.248 -0.256 RESID 58 (T): -3.187 ----- -0.910 -1.661 -0.095 -0.380 RESID 59 (V): 4.172 ----- -0.131 2.189 -0.743 -0.325 RESID 60 (G): 2.224 ----- -0.756 -2.396 ----- 0.691 RESID 61 (G): 0.992 ----- -1.408 -0.954 ----- -0.069 RESID 62 (H): -3.233 ----- ----- -0.291 0.304 0.647 RESID 63 (Q): -4.525 ----- 1.722 1.071 -0.518 0.346 RESID 64 (A): -0.439 ----- 1.565 -0.032 -0.985 0.048 RESID 65 (A): 0.481 ----- -0.098 -0.514 -1.012 -0.192 RESID 66 (M): -1.963 ----- 1.077 -1.971 -2.152 -0.150 RESID 67 (Q): 1.642 ----- -0.270 -0.293 -1.286 -0.061 RESID 68 (M): 0.390 ----- 0.760 0.842 -0.080 -0.198 RESID 69 (L): 3.117 ----- -0.493 0.466 -0.400 -0.181 RESID 70 (K): -0.682 ----- 0.346 -0.989 -1.397 -0.031 RESID 71 (E): 0.780 ----- 0.337 -0.403 -0.927 0.269 RESID 72 (T): 0.883 ----- -0.844 -0.542 -0.405 0.065 RESID 73 (I): 0.595 ----- -0.992 -0.683 -0.856 -0.413 RESID 74 (N): -1.166 ----- 1.398 -0.824 -1.219 -0.432 RESID 75 (E): 1.635 ----- 1.009 -0.460 -1.025 0.012 RESID 76 (E): 1.539 ----- 1.037 -0.747 -2.716 -0.013 RESID 77 (A): 3.182 ----- -0.302 -0.667 -1.624 0.192 RESID 78 (A): -0.857 ----- 1.677 -0.460 -1.559 -0.221 RESID 79 (E): 2.925 ----- 0.004 -0.551 -1.254 0.067 RESID 80 (W): -1.224 ----- 2.153 0.546 -0.715 -0.366 RESID 81 (D): 2.260 ----- -0.695 0.039 -1.013 0.012 RESID 82 (R): 1.454 ----- 0.059 0.190 -0.610 0.339 RESID 83 (L): -0.103 ----- -0.604 -1.620 -0.860 -0.135 RESID 84 (H): 0.101 ----- ----- 0.379 -4.008 -0.260 RESID 85 (P): ----- ----- 1.173 0.161 -1.402 ----- RESID 86 (V): 0.454 ----- 0.759 -1.427 0.019 0.008 RESID 87 (H): 0.700 ----- ----- -0.001 -1.247 0.223 RESID 88 (A): -0.435 ----- -0.168 -0.882 -0.907 -0.196 RESID 89 (G): 0.790 ----- -1.808 -0.338 ----- -0.191 RESID 90 (P): ----- ----- 0.817 -0.258 -1.197 ----- RESID 91 (I): 4.445 ----- 0.284 -0.733 -1.106 0.197 RESID 92 (A): 0.894 ----- -2.247 -0.565 -1.239 -0.192 RESID 93 (P): ----- ----- 1.064 -0.955 -1.250 ----- RESID 94 (G): 8.231 ----- 0.360 0.105 ----- 0.559 RESID 95 (Q): 1.099 ----- -0.063 -0.397 -1.879 -0.016 RESID 96 (M): 2.079 ----- 0.128 0.409 -0.056 0.112 RESID 97 (R): -0.421 ----- -1.249 -1.483 -2.251 0.089 RESID 98 (E): -2.648 ----- -0.330 -0.629 -0.085 -0.130 RESID 99 (P): ----- ----- 0.650 0.313 ----- ----- RESID 100 (R): 1.084 ----- 0.020 -1.024 -1.549 1.041 RESID 101 (G): 8.069 ----- -0.010 0.548 ----- 2.270 RESID 102 (S): -0.811 ----- 0.716 -1.031 -1.570 0.654 RESID 103 (D): 0.129 ----- 1.765 -0.639 0.225 -0.067 RESID 104 (I): 7.061 ----- -3.743 1.286 -1.698 -0.074 RESID 105 (A): -5.494 ----- -0.351 -1.484 -1.570 -0.602 RESID 106 (G): -4.000 ----- -1.777 -1.041 ----- -0.458 RESID 107 (T): 0.235 ----- 1.222 -0.876 -0.630 0.391 RESID 108 (T): -5.458 ----- -0.817 -0.524 -0.806 -0.486 RESID 109 (S): -3.281 ----- 0.709 -3.502 1.279 -0.947 RESID 110 (T): -0.789 ----- -0.288 -1.384 -0.366 0.614 RESID 111 (L): 2.946 ----- -0.594 -0.458 -0.776 0.016 RESID 112 (Q): -2.293 ----- 0.913 0.182 -0.930 -0.532 RESID 113 (E): 1.530 ----- -1.359 -0.453 -0.630 -0.083 RESID 114 (Q): -1.440 ----- -0.550 0.178 -1.971 -0.270 RESID 115 (I): -1.670 ----- 1.248 0.221 -0.384 -0.087 RESID 116 (G): 2.970 ----- 0.860 -0.213 ----- -0.066 RESID 117 (W): 0.778 ----- 0.286 2.567 -2.752 0.493 RESID 118 (M): -1.174 ----- 0.104 0.382 0.889 0.078 RESID 119 (T): -3.416 ----- -0.826 -0.962 0.249 0.046 RESID 120 (H): -0.027 ----- ----- -0.069 -2.909 -0.599 RESID 121 (N): 0.427 ----- -0.595 -1.285 1.208 -0.037 RESID 123 (P): ----- ----- 1.140 0.808 -0.375 ----- RESID 124 (I): 0.444 ----- 1.529 0.578 -1.258 -0.429 RESID 125 (P): ----- ----- -0.132 0.338 -2.278 ----- RESID 126 (V): -2.759 ----- -0.650 -0.255 -0.869 0.897 RESID 127 (G): -1.780 ----- -1.158 -0.556 ----- -0.959 RESID 128 (E): -0.084 ----- 0.627 -1.379 -0.709 -0.010 RESID 129 (I): 1.329 ----- -1.494 1.371 0.485 -0.164 RESID 130 (Y): -3.096 ----- 1.179 -4.205 -1.808 -0.613 RESID 131 (K): -2.694 ----- -1.018 0.284 -1.055 0.115 RESID 132 (R): -1.506 ----- 0.363 -0.103 -1.736 -0.365 RESID 133 (W): 3.668 ----- -0.734 -0.724 0.103 0.152 RESID 134 (I): -0.785 ----- -0.054 -0.774 -0.549 0.480 RESID 135 (I): 1.444 ----- 0.357 0.217 -1.056 0.575 RESID 136 (L): 2.685 ----- 1.195 0.193 -0.348 -0.130 RESID 137 (G): 1.171 ----- -0.863 -0.079 ----- 0.076 RESID 138 (L): 0.499 ----- 0.152 -0.208 -0.590 0.989 RESID 139 (N): 0.529 ----- 0.422 0.199 0.315 0.277 RESID 140 (K): -0.562 ----- 0.119 -0.016 -0.710 -0.021 RESID 141 (I): 0.830 ----- 0.357 -0.637 -0.760 -0.068 RESID 142 (V): 0.051 ----- 0.904 -0.716 -0.596 0.123 RESID 143 (R): -0.572 ----- -0.806 0.244 -0.208 -0.626 RESID 144 (M): 0.183 ----- ----- 0.674 0.063 -0.097 RESID 150 (I): ----- ----- -0.370 -7.039 ----- ----- RESID 151 (L): -1.275 ----- 2.409 0.098 -1.222 -0.011 RESID 152 (D): 2.651 ----- ----- 1.738 -2.481 -0.137 RESID 154 (R): ----- ----- 0.467 -0.265 -0.722 ----- RESID 155 (Q): 3.301 ----- 1.602 -0.430 -2.990 -0.035 RESID 156 (G): 4.300 ----- -1.543 1.591 ----- 1.278 RESID 157 (P): ----- ----- -0.083 0.567 ----- ----- RESID 158 (K): 0.797 ----- -0.141 -1.690 -1.815 0.497 RESID 159 (E): 2.927 ----- -0.188 -0.717 1.071 -0.574 RESID 160 (P): ----- ----- 0.318 -0.286 -0.625 ----- RESID 161 (F): 3.485 ----- -0.176 0.148 -1.309 0.197 RESID 162 (R): -1.559 ----- 0.166 0.163 -0.017 0.475 RESID 163 (D): -1.460 ----- 0.150 -0.257 -1.276 -0.844 RESID 164 (Y): 2.415 ----- -0.853 -2.394 -0.698 -0.144 RESID 165 (V): 1.205 ----- -0.176 -0.784 -0.274 0.267 RESID 166 (D): -1.078 ----- -0.026 0.078 0.294 -0.339 RESID 167 (R): -0.240 ----- 0.499 1.657 -0.060 -0.223 RESID 168 (F): 2.448 ----- ----- 0.148 ----- 0.363 RESID 193 (N): ----- ----- 1.068 0.115 -1.927 ----- RESID 194 (A): 2.399 ----- -1.316 -0.678 -1.677 -0.259 RESID 195 (N): 0.010 ----- -2.282 -0.901 -2.356 0.611 RESID 196 (P): ----- ----- 1.069 0.039 -0.500 ----- RESID 197 (D): 0.023 ----- 0.867 0.488 0.385 -1.020 RESID 198 (C): -3.200 ----- 0.394 1.808 -0.793 -0.562 RESID 199 (K): 1.004 ----- -0.271 0.680 -0.975 0.872 RESID 200 (T): 0.407 ----- -0.132 0.873 0.164 -0.207 RESID 201 (I): 1.735 ----- 0.293 -0.231 -0.544 -0.326 RESID 202 (L): -1.587 ----- 1.331 -0.444 -0.659 -0.083 RESID 203 (K): -0.098 ----- 1.384 0.985 -1.455 -0.053 RESID 204 (A): -0.871 ----- 1.240 1.285 -1.857 -0.292 RESID 205 (L): -2.215 ----- 0.806 1.096 -1.403 0.101 RESID 206 (G): -3.050 ----- -3.005 -0.495 ----- -1.081 RESID 207 (P): ----- ----- 0.620 -0.919 -1.163 ----- RESID 208 (G): 3.359 ----- 1.054 0.475 ----- 0.392 RESID 209 (A): -2.416 ----- 0.168 0.004 -0.697 -0.713 RESID 210 (T): -1.673 ----- -0.264 -1.189 0.251 0.362 RESID 211 (L): -1.052 ----- 0.107 -1.210 -1.642 0.056 RESID 212 (E): -1.570 ----- 0.852 0.103 -1.165 -0.334 RESID 213 (E): 1.040 ----- 0.821 -0.183 -0.803 0.104 RESID 214 (M): 2.050 ----- -1.173 2.108 0.480 0.046 RESID 215 (M): -0.965 ----- 1.005 -0.892 -0.568 0.130 RESID 216 (T): 1.557 ----- -0.198 -0.661 -0.430 0.308 RESID 217 (A): -1.160 ----- 1.088 -0.101 -0.396 -0.186 RESID 218 (C): -4.952 ----- 1.487 2.087 -0.502 -0.351 RESID 219 (Q): 0.887 ----- 0.194 0.546 -1.220 0.006 RESID 220 (G): -3.365 ----- 0.707 -0.487 ----- -0.120 DATA CS_STAT_INFO N RMS: 2.433 ppm Count: 168 Average Difference: -0.109 +/- 2.437 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.007 ppm Count: 179 Average Difference: -0.049 +/- 1.008 ppm DATA CS_STAT_INFO CA RMS: 1.131 ppm Count: 188 Average Difference: 0.238 +/- 1.109 ppm DATA CS_STAT_INFO CB RMS: 1.222 ppm Count: 164 Average Difference: 0.861 +/- 0.871 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 168 Average Difference: -0.010 +/- 0.431 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 116.907 4.890 RESID 2 (I): C 175.076 175.076 174.621 0.455 RESID 2 (I): CA 60.065 60.065 59.653 0.412 RESID 2 (I): CB 36.922 36.922 41.118 -4.196 RESID 2 (I): H 8.833 8.833 7.917 0.916 RESID 3 (V): N 123.386 123.386 123.648 -0.262 RESID 3 (V): C 173.600 173.600 173.940 -0.340 RESID 3 (V): CA 58.889 58.889 60.417 -1.528 RESID 3 (V): CB 34.329 34.329 36.448 -2.119 RESID 3 (V): H 8.866 8.866 9.028 -0.162 RESID 4 (Q): N 122.509 122.509 121.209 1.300 RESID 4 (Q): C 176.878 176.878 175.566 1.312 RESID 4 (Q): CA 54.598 54.598 54.166 0.431 RESID 4 (Q): CB 29.830 29.830 29.968 -0.138 RESID 4 (Q): H 8.295 8.295 8.456 -0.161 RESID 5 (N): N 124.919 124.919 121.636 3.283 RESID 5 (N): C 177.265 177.265 176.918 0.347 RESID 5 (N): CA 50.735 50.735 52.901 -2.166 RESID 5 (N): CB 38.044 38.044 39.094 -1.050 RESID 5 (N): H 8.826 8.826 8.923 -0.097 RESID 6 (L): N 119.054 119.054 122.534 -3.480 RESID 6 (L): C 178.117 178.117 177.669 0.448 RESID 6 (L): CA 57.091 57.091 57.232 -0.141 RESID 6 (L): CB 40.486 40.486 40.636 -0.150 RESID 6 (L): H 8.122 8.122 8.683 -0.561 RESID 7 (Q): N 116.418 116.418 116.941 -0.523 RESID 7 (Q): C 176.219 176.219 176.443 -0.224 RESID 7 (Q): CA 55.744 55.744 55.479 0.265 RESID 7 (Q): CB 27.704 27.704 28.453 -0.749 RESID 7 (Q): H 7.508 7.508 8.061 -0.553 RESID 8 (G): N 108.195 108.195 106.056 2.139 RESID 8 (G): C 174.173 174.173 174.045 0.128 RESID 8 (G): CA 44.989 44.989 45.124 -0.135 RESID 8 (G): H 8.030 8.030 7.579 0.451 RESID 9 (Q): N 120.479 120.479 119.240 1.239 RESID 9 (Q): C 175.131 175.131 175.534 -0.403 RESID 9 (Q): CA 53.889 53.889 55.095 -1.206 RESID 9 (Q): CB 28.735 28.735 29.252 -0.516 RESID 9 (Q): H 7.856 7.856 8.013 -0.157 RESID 10 (M): N 121.290 121.290 122.691 -1.401 RESID 10 (M): C 175.928 175.928 176.191 -0.263 RESID 10 (M): CA 53.759 53.759 54.661 -0.902 RESID 10 (M): CB 30.347 30.347 31.370 -1.023 RESID 10 (M): H 8.403 8.403 8.629 -0.226 RESID 11 (V): N 120.364 120.364 121.322 -0.958 RESID 11 (V): C 174.208 174.208 174.323 -0.115 RESID 11 (V): CA 59.235 59.235 59.727 -0.492 RESID 11 (V): CB 34.606 34.606 35.352 -0.746 RESID 11 (V): H 9.036 9.036 8.877 0.159 RESID 12 (H): N 121.877 121.877 122.705 -0.828 RESID 12 (H): CA 56.827 56.827 56.197 0.630 RESID 12 (H): CB 31.713 31.713 30.587 1.127 RESID 12 (H): H 8.642 8.642 8.697 -0.055 RESID 13 (Q): N 126.102 126.102 126.407 -0.305 RESID 13 (Q): C 173.703 173.703 174.380 -0.677 RESID 13 (Q): CA 53.626 53.626 54.042 -0.416 RESID 13 (Q): CB 31.524 31.524 30.868 0.656 RESID 13 (Q): H 7.905 7.905 7.911 -0.006 RESID 14 (A): N 125.798 125.798 127.231 -1.433 RESID 14 (A): C 178.115 178.115 177.788 0.327 RESID 14 (A): CA 51.739 51.739 52.377 -0.638 RESID 14 (A): CB 18.009 18.009 19.689 -1.680 RESID 14 (A): H 8.248 8.248 8.446 -0.198 RESID 15 (I): N 121.853 121.853 122.759 -0.906 RESID 15 (I): C 174.670 174.670 175.991 -1.321 RESID 15 (I): CA 61.604 61.604 61.545 0.059 RESID 15 (I): CB 37.613 37.613 39.176 -1.563 RESID 15 (I): H 8.207 8.207 8.264 -0.057 RESID 16 (S): N 123.681 123.681 123.949 -0.268 RESID 16 (S): C 174.298 174.298 174.112 0.186 RESID 16 (S): CA 55.823 55.823 56.553 -0.730 RESID 16 (S): CB 63.057 63.057 62.940 0.117 RESID 16 (S): H 8.391 8.391 8.426 -0.035 RESID 17 (P): C 178.827 178.827 178.278 0.549 RESID 17 (P): CA 65.038 65.038 65.289 -0.251 RESID 17 (P): CB 31.142 31.142 31.818 -0.676 RESID 18 (R): N 116.467 116.467 116.774 -0.307 RESID 18 (R): C 179.351 179.351 178.807 0.544 RESID 18 (R): CA 58.853 58.853 58.893 -0.040 RESID 18 (R): CB 28.926 28.926 29.528 -0.602 RESID 18 (R): H 7.914 7.914 8.624 -0.710 RESID 19 (T): N 119.838 119.838 118.474 1.364 RESID 19 (T): C 175.796 175.796 176.677 -0.881 RESID 19 (T): CA 65.919 65.919 66.814 -0.895 RESID 19 (T): CB 67.762 67.762 68.609 -0.847 RESID 19 (T): H 7.620 7.620 7.774 -0.154 RESID 20 (L): N 121.383 121.383 122.550 -1.167 RESID 20 (L): C 178.591 178.591 179.350 -0.759 RESID 20 (L): CA 57.802 57.802 58.280 -0.478 RESID 20 (L): CB 40.426 40.426 41.717 -1.291 RESID 20 (L): H 7.963 7.963 8.630 -0.667 RESID 21 (N): N 116.284 116.284 117.577 -1.293 RESID 21 (N): C 177.526 177.526 177.520 0.006 RESID 21 (N): CA 55.679 55.679 56.130 -0.451 RESID 21 (N): CB 37.657 37.657 38.309 -0.652 RESID 21 (N): H 8.518 8.518 8.287 0.231 RESID 22 (A): N 122.464 122.464 123.439 -0.975 RESID 22 (A): CA 54.486 54.486 55.206 -0.720 RESID 22 (A): CB 17.409 17.409 18.130 -0.721 RESID 22 (A): H 7.686 7.686 7.955 -0.269 RESID 23 (W): C 175.906 175.906 178.134 -2.228 RESID 23 (W): CA 58.118 58.118 60.122 -2.004 RESID 24 (V): N 118.364 118.364 119.537 -1.173 RESID 24 (V): C 178.306 178.306 177.547 0.759 RESID 24 (V): CA 66.121 66.121 65.748 0.373 RESID 24 (V): CB 30.675 30.675 31.546 -0.871 RESID 24 (V): H 8.211 8.211 8.210 0.001 RESID 25 (K): N 118.058 118.058 120.750 -2.692 RESID 25 (K): C 178.704 178.704 178.585 0.119 RESID 25 (K): CA 58.386 58.386 59.542 -1.156 RESID 25 (K): CB 30.792 30.792 32.295 -1.503 RESID 25 (K): H 7.664 7.664 7.571 0.093 RESID 26 (V): C 177.469 177.469 178.021 -0.552 RESID 26 (V): CA 65.601 65.601 66.943 -1.342 RESID 27 (V): N 120.450 120.450 118.973 1.477 RESID 27 (V): C 179.017 179.017 177.468 1.549 RESID 27 (V): CA 65.332 65.332 66.415 -1.083 RESID 27 (V): H 7.267 7.267 7.332 -0.065 RESID 28 (E): N 120.013 120.013 118.851 1.162 RESID 28 (E): C 178.548 178.548 179.052 -0.504 RESID 28 (E): CA 58.829 58.829 59.410 -0.581 RESID 28 (E): CB 28.996 28.996 29.464 -0.468 RESID 28 (E): H 8.152 8.152 7.538 0.614 RESID 29 (E): N 116.341 116.341 118.465 -2.124 RESID 29 (E): C 178.425 178.425 178.700 -0.275 RESID 29 (E): CA 58.074 58.074 58.033 0.041 RESID 29 (E): CB 29.963 29.963 30.470 -0.507 RESID 29 (E): H 8.016 8.016 8.049 -0.033 RESID 30 (K): N 115.917 115.917 119.481 -3.564 RESID 30 (K): C 176.723 176.723 175.708 1.015 RESID 30 (K): CA 54.979 54.979 54.051 0.928 RESID 30 (K): CB 31.428 31.428 29.901 1.528 RESID 30 (K): H 8.305 8.305 8.276 0.029 RESID 31 (A): N 123.568 123.568 123.389 0.179 RESID 31 (A): C 174.002 174.002 176.724 -2.722 RESID 31 (A): CA 52.659 52.659 54.482 -1.823 RESID 31 (A): CB 16.561 16.561 18.546 -1.984 RESID 31 (A): H 7.776 7.776 7.297 0.479 RESID 32 (F): N 113.734 113.734 117.246 -3.512 RESID 32 (F): C 174.655 174.655 174.498 0.157 RESID 32 (F): CA 57.609 57.609 56.008 1.601 RESID 32 (F): CB 36.684 36.684 38.242 -1.558 RESID 32 (F): H 7.165 7.165 8.207 -1.042 RESID 33 (S): N 114.771 114.771 118.930 -4.159 RESID 33 (S): C 173.330 173.330 174.182 -0.852 RESID 33 (S): CA 56.575 56.575 58.074 -1.499 RESID 33 (S): CB 62.710 62.710 63.199 -0.489 RESID 33 (S): H 7.103 7.103 7.607 -0.504 RESID 34 (P): C 178.587 178.587 178.490 0.097 RESID 34 (P): CA 65.758 65.758 65.324 0.434 RESID 34 (P): CB 30.853 30.853 31.809 -0.956 RESID 35 (E): N 116.146 116.146 117.085 -0.939 RESID 35 (E): C 177.344 177.344 178.536 -1.192 RESID 35 (E): CA 58.325 58.325 58.962 -0.637 RESID 35 (E): CB 28.896 28.896 28.989 -0.093 RESID 35 (E): H 8.524 8.524 8.717 -0.193 RESID 36 (V): N 117.234 117.234 119.810 -2.576 RESID 36 (V): C 176.812 176.812 177.100 -0.288 RESID 36 (V): CA 64.662 64.662 65.851 -1.189 RESID 36 (V): CB 30.815 30.815 31.901 -1.086 RESID 36 (V): H 8.182 8.182 7.912 0.270 RESID 37 (I): N 119.576 119.576 120.615 -1.039 RESID 37 (I): C 175.364 175.364 174.890 0.474 RESID 37 (I): CA 67.294 67.294 67.166 0.128 RESID 37 (I): CB 34.073 34.073 35.530 -1.457 RESID 37 (I): H 7.438 7.438 7.571 -0.133 RESID 38 (P): C 180.208 180.208 178.853 1.355 RESID 38 (P): CA 64.949 64.949 66.025 -1.076 RESID 38 (P): CB 29.647 29.647 31.400 -1.753 RESID 39 (M): N 116.366 116.366 117.184 -0.818 RESID 39 (M): C 177.328 177.328 178.423 -1.095 RESID 39 (M): CA 57.774 57.774 57.673 0.101 RESID 39 (M): CB 31.107 31.107 31.794 -0.687 RESID 39 (M): H 7.018 7.018 7.606 -0.588 RESID 40 (F): N 120.980 120.980 121.075 -0.095 RESID 40 (F): C 178.739 178.739 177.448 1.291 RESID 40 (F): CA 61.458 61.458 61.510 -0.052 RESID 40 (F): CB 37.615 37.615 38.917 -1.302 RESID 40 (F): H 8.748 8.748 8.937 -0.189 RESID 41 (S): N 114.837 114.837 114.887 -0.050 RESID 41 (S): C 175.784 175.784 176.760 -0.976 RESID 41 (S): CA 61.979 61.979 61.240 0.739 RESID 41 (S): H 8.327 8.327 8.037 0.290 RESID 42 (A): N 122.409 122.409 124.742 -2.333 RESID 42 (A): C 180.423 180.423 180.273 0.150 RESID 42 (A): CA 54.191 54.191 54.730 -0.539 RESID 42 (A): CB 17.418 17.418 18.549 -1.131 RESID 42 (A): H 7.703 7.703 7.590 0.113 RESID 43 (L): C 176.663 176.663 178.384 -1.721 RESID 43 (L): CA 55.701 55.701 57.049 -1.348 RESID 44 (S): N 109.630 109.630 112.505 -2.875 RESID 44 (S): C 174.789 174.789 173.459 1.330 RESID 44 (S): CA 57.060 57.060 58.102 -1.042 RESID 44 (S): CB 62.801 62.801 62.842 -0.041 RESID 44 (S): H 7.083 7.083 7.507 -0.424 RESID 45 (E): N 125.573 125.573 122.223 3.350 RESID 45 (E): C 178.209 178.209 176.975 1.234 RESID 45 (E): CA 57.828 57.828 57.855 -0.027 RESID 45 (E): CB 28.286 28.286 29.623 -1.337 RESID 45 (E): H 7.005 7.005 6.953 0.052 RESID 46 (G): N 115.883 115.883 111.513 4.370 RESID 46 (G): C 174.335 174.335 174.023 0.312 RESID 46 (G): CA 45.438 45.438 45.047 0.391 RESID 46 (G): H 9.218 9.218 8.367 0.851 RESID 47 (A): N 120.289 120.289 124.756 -4.467 RESID 47 (A): C 178.457 178.457 177.195 1.262 RESID 47 (A): CA 52.699 52.699 52.183 0.516 RESID 47 (A): CB 19.300 19.300 19.384 -0.084 RESID 47 (A): H 7.425 7.425 7.507 -0.082 RESID 48 (T): N 109.456 109.456 116.403 -6.947 RESID 48 (T): C 174.625 174.625 174.585 0.040 RESID 48 (T): CA 59.497 59.497 60.443 -0.946 RESID 48 (T): CB 68.913 68.913 68.401 0.512 RESID 48 (T): H 8.714 8.714 8.296 0.418 RESID 49 (P): C 176.943 176.943 178.423 -1.480 RESID 49 (P): CA 66.751 66.751 66.346 0.405 RESID 49 (P): CB 29.736 29.736 31.660 -1.924 RESID 50 (Q): N 116.430 116.430 117.560 -1.130 RESID 50 (Q): C 178.919 178.919 177.726 1.193 RESID 50 (Q): CA 59.693 59.693 59.001 0.692 RESID 50 (Q): CB 28.084 28.084 27.887 0.197 RESID 50 (Q): H 8.343 8.343 8.427 -0.084 RESID 51 (D): N 120.777 120.777 120.643 0.134 RESID 51 (D): C 178.224 178.224 179.057 -0.833 RESID 51 (D): CA 57.243 57.243 57.561 -0.318 RESID 51 (D): CB 40.659 40.659 40.636 0.023 RESID 51 (D): H 7.911 7.911 7.727 0.184 RESID 52 (L): N 120.348 120.348 119.966 0.382 RESID 52 (L): C 178.982 178.982 178.788 0.194 RESID 52 (L): CA 57.719 57.719 58.204 -0.485 RESID 52 (L): CB 39.370 39.370 41.909 -2.539 RESID 52 (L): H 8.047 8.047 8.365 -0.318 RESID 53 (N): N 118.184 118.184 117.283 0.901 RESID 53 (N): C 178.149 178.149 177.393 0.756 RESID 53 (N): CA 56.040 56.040 56.602 -0.562 RESID 53 (N): CB 36.716 36.716 38.862 -2.147 RESID 53 (N): H 8.598 8.598 8.395 0.203 RESID 54 (T): N 120.221 120.221 118.059 2.162 RESID 54 (T): C 177.093 177.093 176.900 0.193 RESID 54 (T): CA 66.747 66.747 66.748 -0.001 RESID 54 (T): CB 67.605 67.605 68.605 -1.000 RESID 54 (T): H 8.376 8.376 8.076 0.300 RESID 55 (M): N 120.351 120.351 119.892 0.459 RESID 55 (M): C 179.471 179.471 178.908 0.563 RESID 55 (M): CA 59.922 59.922 57.707 2.215 RESID 55 (M): CB 32.091 32.091 31.774 0.317 RESID 55 (M): H 7.899 7.899 7.961 -0.062 RESID 56 (L): N 121.056 121.056 119.770 1.286 RESID 56 (L): C 178.977 178.977 179.543 -0.566 RESID 56 (L): CA 57.792 57.792 57.419 0.373 RESID 56 (L): CB 40.223 40.223 41.408 -1.185 RESID 56 (L): H 8.531 8.531 8.055 0.476 RESID 57 (N): N 116.462 116.462 118.353 -1.891 RESID 57 (N): C 177.102 177.102 177.978 -0.876 RESID 57 (N): CA 54.773 54.773 56.217 -1.444 RESID 57 (N): CB 37.592 37.592 38.574 -0.982 RESID 57 (N): H 8.376 8.376 8.624 -0.248 RESID 58 (T): N 111.759 111.759 116.134 -4.375 RESID 58 (T): C 174.958 174.958 175.570 -0.612 RESID 58 (T): CA 63.640 63.640 65.966 -2.325 RESID 58 (T): CB 69.069 69.069 69.341 -0.272 RESID 58 (T): H 7.485 7.485 7.775 -0.290 RESID 59 (V): N 120.111 120.111 115.020 5.091 RESID 59 (V): C 175.994 175.994 176.345 -0.351 RESID 59 (V): CA 62.564 62.564 60.298 2.266 RESID 59 (V): CB 30.523 30.523 31.683 -1.160 RESID 59 (V): H 7.304 7.304 7.542 -0.238 RESID 60 (G): N 113.268 113.268 110.663 2.605 RESID 60 (G): C 174.472 174.472 175.298 -0.826 RESID 60 (G): CA 44.892 44.892 47.247 -2.355 RESID 60 (G): H 8.192 8.192 7.544 0.648 RESID 61 (G): N 108.982 108.982 107.931 1.051 RESID 61 (G): C 173.931 173.931 175.332 -1.401 RESID 61 (G): CA 44.891 44.891 45.854 -0.963 RESID 61 (G): H 8.208 8.208 8.273 -0.065 RESID 62 (H): N 119.366 119.366 122.292 -2.926 RESID 62 (H): CA 55.375 55.375 55.844 -0.469 RESID 62 (H): CB 28.338 28.338 27.909 0.429 RESID 62 (H): H 8.250 8.250 7.659 0.591 RESID 63 (Q): N 120.109 120.109 124.253 -4.144 RESID 63 (Q): C 178.616 178.616 177.564 1.052 RESID 63 (Q): CA 60.120 60.120 59.694 0.426 RESID 63 (Q): CB 27.520 27.520 28.888 -1.368 RESID 63 (Q): H 8.314 8.314 7.953 0.361 RESID 64 (A): N 122.074 122.074 121.900 0.174 RESID 64 (A): C 180.645 180.645 178.895 1.750 RESID 64 (A): CA 54.781 54.781 54.887 -0.106 RESID 64 (A): CB 16.830 16.830 17.946 -1.116 RESID 64 (A): H 8.641 8.641 8.514 0.127 RESID 65 (A): N 122.037 122.037 120.610 1.427 RESID 65 (A): C 179.165 179.165 179.316 -0.151 RESID 65 (A): CA 54.300 54.300 54.739 -0.439 RESID 65 (A): CB 17.403 17.403 18.500 -1.097 RESID 65 (A): H 7.947 7.947 8.043 -0.096 RESID 66 (M): N 115.905 115.905 118.827 -2.922 RESID 66 (M): C 179.427 179.427 178.297 1.130 RESID 66 (M): CA 56.210 56.210 58.020 -1.810 RESID 66 (M): CB 29.680 29.680 31.921 -2.241 RESID 66 (M): H 8.328 8.328 8.549 -0.221 RESID 67 (Q): N 120.620 120.620 119.656 0.964 RESID 67 (Q): C 178.381 178.381 178.442 -0.061 RESID 67 (Q): CA 58.494 58.494 58.810 -0.316 RESID 67 (Q): CB 26.902 26.902 28.204 -1.302 RESID 67 (Q): H 8.177 8.177 8.207 -0.030 RESID 68 (M): N 119.708 119.708 118.842 0.866 RESID 68 (M): C 179.669 179.669 178.675 0.994 RESID 68 (M): CA 58.422 58.422 58.079 0.343 RESID 68 (M): CB 31.717 31.717 32.020 -0.303 RESID 68 (M): H 7.565 7.565 7.711 -0.146 RESID 69 (L): N 123.233 123.233 121.088 2.145 RESID 69 (L): C 178.454 178.454 178.284 0.170 RESID 69 (L): CA 58.509 58.509 58.625 -0.116 RESID 69 (L): CB 40.712 40.712 41.587 -0.874 RESID 69 (L): H 8.292 8.292 8.447 -0.155 RESID 70 (K): N 119.545 119.545 120.163 -0.618 RESID 70 (K): C 178.891 178.891 178.544 0.347 RESID 70 (K): CA 59.369 59.369 60.365 -0.997 RESID 70 (K): CB 30.800 30.800 32.188 -1.388 RESID 70 (K): H 8.309 8.309 8.320 -0.011 RESID 71 (E): N 119.052 119.052 118.315 0.737 RESID 71 (E): C 179.463 179.463 179.067 0.396 RESID 71 (E): CA 59.085 59.085 59.499 -0.414 RESID 71 (E): CB 28.395 28.395 29.445 -1.050 RESID 71 (E): H 8.167 8.167 7.869 0.298 RESID 72 (T): N 117.959 117.959 117.461 0.498 RESID 72 (T): C 175.916 175.916 176.629 -0.713 RESID 72 (T): CA 66.929 66.929 67.032 -0.103 RESID 72 (T): CB 68.245 68.245 68.770 -0.525 RESID 72 (T): H 7.798 7.798 7.735 0.063 RESID 73 (I): N 122.304 122.304 121.847 0.457 RESID 73 (I): C 176.862 176.862 177.549 -0.687 RESID 73 (I): CA 65.578 65.578 65.576 0.002 RESID 73 (I): CB 37.005 37.005 37.922 -0.917 RESID 73 (I): H 8.264 8.264 8.506 -0.242 RESID 74 (N): N 116.969 116.969 117.668 -0.699 RESID 74 (N): C 178.642 178.642 177.307 1.335 RESID 74 (N): CA 55.608 55.608 56.502 -0.894 RESID 74 (N): CB 36.993 36.993 38.355 -1.362 RESID 74 (N): H 8.168 8.168 8.511 -0.343 RESID 75 (E): N 122.119 122.119 120.251 1.868 RESID 75 (E): C 179.549 179.549 178.716 0.833 RESID 75 (E): CA 58.922 58.922 59.569 -0.647 RESID 75 (E): CB 28.408 28.408 29.575 -1.167 RESID 75 (E): H 7.917 7.917 7.886 0.031 RESID 76 (E): N 120.864 120.864 119.039 1.825 RESID 76 (E): C 179.419 179.419 178.534 0.885 RESID 76 (E): CA 57.666 57.666 58.369 -0.703 RESID 76 (E): CB 26.090 26.090 28.355 -2.265 RESID 76 (E): H 8.093 8.093 8.073 0.020 RESID 77 (A): N 124.313 124.313 121.284 3.029 RESID 77 (A): C 178.886 178.886 179.582 -0.696 RESID 77 (A): CA 54.409 54.409 54.870 -0.461 RESID 77 (A): CB 16.646 16.646 17.985 -1.339 RESID 77 (A): H 8.252 8.252 7.921 0.331 RESID 78 (A): N 119.677 119.677 120.495 -0.818 RESID 78 (A): C 181.363 181.363 179.253 2.110 RESID 78 (A): CA 54.216 54.216 55.052 -0.836 RESID 78 (A): CB 16.780 16.780 18.204 -1.424 RESID 78 (A): H 7.448 7.448 7.692 -0.244 RESID 79 (E): N 121.439 121.439 119.717 1.722 RESID 79 (E): C 178.435 178.435 178.358 0.077 RESID 79 (E): CA 58.108 58.108 58.849 -0.741 RESID 79 (E): CB 28.086 28.086 29.767 -1.681 RESID 79 (E): H 7.703 7.703 7.590 0.113 RESID 80 (W): N 121.542 121.542 122.256 -0.714 RESID 80 (W): C 179.638 179.638 178.231 1.407 RESID 80 (W): CA 61.332 61.332 60.973 0.359 RESID 80 (W): CB 28.839 28.839 29.822 -0.983 RESID 80 (W): H 8.403 8.403 8.787 -0.384 RESID 81 (D): N 120.032 120.032 118.831 1.201 RESID 81 (D): C 178.560 178.560 178.220 0.340 RESID 81 (D): CA 57.136 57.136 56.892 0.244 RESID 81 (D): CB 38.998 38.998 40.553 -1.555 RESID 81 (D): H 8.160 8.160 8.203 -0.043 RESID 82 (R): N 121.010 121.010 119.313 1.697 RESID 82 (R): C 178.218 178.218 178.374 -0.156 RESID 82 (R): CA 58.773 58.773 57.875 0.898 RESID 82 (R): CB 29.634 29.634 29.878 -0.244 RESID 82 (R): H 7.773 7.773 7.385 0.388 RESID 83 (L): N 117.073 117.073 117.968 -0.895 RESID 83 (L): C 176.303 176.303 177.421 -1.118 RESID 83 (L): CA 54.728 54.728 56.028 -1.300 RESID 83 (L): CB 41.595 41.595 42.528 -0.933 RESID 83 (L): H 7.524 7.524 7.809 -0.285 RESID 84 (H): N 117.332 117.332 115.606 1.726 RESID 84 (H): CA 52.667 52.667 52.743 -0.076 RESID 84 (H): CB 26.492 26.492 29.324 -2.832 RESID 84 (H): H 7.605 7.605 7.829 -0.224 RESID 85 (P): C 177.121 177.121 176.751 0.370 RESID 85 (P): CA 62.693 62.693 62.718 -0.025 RESID 85 (P): CB 30.970 30.970 32.385 -1.415 RESID 86 (V): N 121.026 121.026 122.625 -1.599 RESID 86 (V): C 176.285 176.285 175.643 0.642 RESID 86 (V): CA 61.702 61.702 62.762 -1.060 RESID 86 (V): CB 31.980 31.980 32.473 -0.493 RESID 86 (V): H 8.128 8.128 8.357 -0.229 RESID 87 (H): N 125.331 125.331 127.656 -2.325 RESID 87 (H): CA 55.413 55.413 55.258 0.155 RESID 87 (H): CB 29.192 29.192 31.150 -1.958 RESID 87 (H): H 8.764 8.764 8.774 -0.010 RESID 88 (A): N 127.669 127.669 129.363 -1.694 RESID 88 (A): C 177.486 177.486 178.057 -0.571 RESID 88 (A): CA 51.838 51.838 52.382 -0.544 RESID 88 (A): CB 18.382 18.382 19.402 -1.020 RESID 88 (A): H 8.390 8.390 8.795 -0.405 RESID 89 (G): N 109.329 109.329 108.831 0.498 RESID 89 (G): C 171.236 171.236 172.713 -1.477 RESID 89 (G): CA 43.948 43.948 44.259 -0.311 RESID 89 (G): H 7.941 7.941 8.188 -0.247 RESID 90 (P): C 176.958 176.958 176.059 0.899 RESID 90 (P): CA 62.511 62.511 62.744 -0.233 RESID 90 (P): CB 31.228 31.228 32.404 -1.176 RESID 91 (I): N 122.182 122.182 116.445 5.737 RESID 91 (I): C 175.783 175.783 175.743 0.040 RESID 91 (I): CA 59.715 59.715 59.876 -0.161 RESID 91 (I): CB 37.690 37.690 38.998 -1.308 RESID 91 (I): H 8.241 8.241 7.971 0.270 RESID 92 (A): N 130.752 130.752 129.524 1.228 RESID 92 (A): C 175.049 175.049 177.367 -2.318 RESID 92 (A): CA 50.053 50.053 50.558 -0.505 RESID 92 (A): CB 17.025 17.025 18.286 -1.261 RESID 92 (A): H 8.263 8.263 8.303 -0.040 RESID 93 (P): C 178.175 178.175 177.215 0.960 RESID 93 (P): CA 63.531 63.531 64.536 -1.005 RESID 93 (P): CB 30.598 30.598 31.827 -1.229 RESID 94 (G): N 112.274 112.274 104.379 7.895 RESID 94 (G): C 174.269 174.269 173.666 0.603 RESID 94 (G): CA 44.950 44.950 44.874 0.076 RESID 94 (G): H 8.613 8.613 8.203 0.410 RESID 95 (Q): N 120.049 120.049 118.725 1.324 RESID 95 (Q): C 175.195 175.195 174.900 0.295 RESID 95 (Q): CA 54.181 54.181 54.730 -0.549 RESID 95 (Q): CB 28.964 28.964 31.183 -2.219 RESID 95 (Q): H 7.788 7.788 7.857 -0.069 RESID 96 (M): N 121.542 121.542 120.788 0.754 RESID 96 (M): C 176.075 176.075 175.316 0.759 RESID 96 (M): CA 54.302 54.302 53.373 0.929 RESID 96 (M): CB 33.487 33.487 34.890 -1.403 RESID 96 (M): H 8.414 8.414 8.321 0.093 RESID 97 (R): N 123.895 123.895 126.412 -2.517 RESID 97 (R): C 174.886 174.886 175.713 -0.827 RESID 97 (R): CA 54.851 54.851 56.569 -1.718 RESID 97 (R): CB 29.102 29.102 31.580 -2.478 RESID 97 (R): H 8.668 8.668 8.550 0.118 RESID 98 (E): N 123.454 123.454 125.063 -1.609 RESID 98 (E): C 174.698 174.698 174.836 -0.138 RESID 98 (E): CA 53.934 53.934 53.928 0.006 RESID 98 (E): CB 28.870 28.870 29.463 -0.593 RESID 98 (E): H 8.640 8.640 8.776 -0.136 RESID 99 (P): C 177.310 177.310 176.681 0.629 RESID 99 (P): CA 62.255 62.255 62.135 0.120 RESID 100 (R): N 122.249 122.249 120.473 1.776 RESID 100 (R): C 178.541 178.541 178.538 0.003 RESID 100 (R): CA 52.791 52.791 53.891 -1.099 RESID 100 (R): CB 29.651 29.651 31.259 -1.608 RESID 100 (R): H 9.705 9.705 8.555 1.150 RESID 101 (G): N 117.171 117.171 109.011 8.160 RESID 101 (G): C 176.082 176.082 176.030 0.052 RESID 101 (G): CA 47.978 47.978 47.406 0.573 RESID 101 (G): H 11.576 11.576 9.130 2.446 RESID 102 (S): N 115.107 115.107 115.523 -0.416 RESID 102 (S): C 176.928 176.928 175.809 1.119 RESID 102 (S): CA 60.505 60.505 60.999 -0.494 RESID 102 (S): CB 61.273 61.273 62.316 -1.043 RESID 102 (S): H 9.200 9.200 8.421 0.778 RESID 103 (D): N 123.327 123.327 123.816 -0.489 RESID 103 (D): C 179.792 179.792 178.066 1.726 RESID 103 (D): CA 56.436 56.436 57.027 -0.591 RESID 103 (D): CB 40.660 40.660 40.410 0.250 RESID 103 (D): H 7.313 7.313 7.373 -0.060 RESID 104 (I): N 126.089 126.089 119.062 7.027 RESID 104 (I): C 172.708 172.708 176.562 -3.854 RESID 104 (I): CA 65.268 65.268 64.053 1.215 RESID 104 (I): CB 35.733 35.733 37.494 -1.761 RESID 104 (I): H 7.376 7.376 7.503 -0.127 RESID 105 (A): N 112.574 112.574 118.377 -5.803 RESID 105 (A): C 177.245 177.245 177.088 0.157 RESID 105 (A): CA 50.158 50.158 51.671 -1.513 RESID 105 (A): CB 17.583 17.583 19.271 -1.688 RESID 105 (A): H 6.905 6.905 7.624 -0.719 RESID 106 (G): N 102.545 102.545 105.729 -3.184 RESID 106 (G): C 173.806 173.806 175.479 -1.673 RESID 106 (G): CA 44.935 44.935 46.110 -1.175 RESID 106 (G): H 6.901 6.901 7.425 -0.524 RESID 107 (T): N 113.545 113.545 115.426 -1.881 RESID 107 (T): C 176.994 176.994 175.836 1.158 RESID 107 (T): CA 63.491 63.491 65.205 -1.714 RESID 107 (T): CB 68.163 68.163 68.893 -0.730 RESID 107 (T): H 8.167 8.167 7.852 0.315 RESID 108 (T): N 106.587 106.587 112.198 -5.611 RESID 108 (T): C 173.286 173.286 174.180 -0.894 RESID 108 (T): CA 60.644 60.644 61.549 -0.905 RESID 108 (T): CB 68.841 68.841 69.908 -1.067 RESID 108 (T): H 7.078 7.078 7.660 -0.582 RESID 109 (S): N 112.545 112.545 117.018 -4.473 RESID 109 (S): C 174.072 174.072 173.639 0.433 RESID 109 (S): CA 53.759 53.759 57.021 -3.262 RESID 109 (S): CB 65.925 65.925 65.608 0.317 RESID 109 (S): H 7.063 7.063 7.754 -0.691 RESID 110 (T): N 113.000 113.000 115.147 -2.147 RESID 110 (T): C 175.876 175.876 175.549 0.327 RESID 110 (T): CA 59.109 59.109 60.305 -1.196 RESID 110 (T): CB 70.769 70.769 70.009 0.760 RESID 110 (T): H 8.787 8.787 8.322 0.465 RESID 111 (L): N 122.955 122.955 123.448 -0.493 RESID 111 (L): C 178.190 178.190 178.397 -0.207 RESID 111 (L): CA 57.509 57.509 58.784 -1.275 RESID 111 (L): CB 39.984 39.984 41.348 -1.364 RESID 111 (L): H 8.744 8.744 8.548 0.196 RESID 112 (Q): N 116.038 116.038 117.160 -1.122 RESID 112 (Q): C 179.694 179.694 178.511 1.183 RESID 112 (Q): CA 59.104 59.104 59.559 -0.455 RESID 112 (Q): CB 26.831 26.831 27.835 -1.004 RESID 112 (Q): H 8.087 8.087 8.837 -0.750 RESID 113 (E): N 121.141 121.141 119.946 1.195 RESID 113 (E): C 177.739 177.739 179.052 -1.313 RESID 113 (E): CA 58.363 58.363 59.106 -0.743 RESID 113 (E): CB 28.268 28.268 29.160 -0.891 RESID 113 (E): H 7.597 7.597 7.663 -0.066 RESID 114 (Q): N 118.191 118.191 119.373 -1.182 RESID 114 (Q): C 178.242 178.242 178.684 -0.442 RESID 114 (Q): CA 59.584 59.584 59.469 0.115 RESID 114 (Q): CB 26.944 26.944 28.994 -2.050 RESID 114 (Q): H 7.939 7.939 8.191 -0.252 RESID 115 (I): N 118.450 118.450 120.059 -1.609 RESID 115 (I): C 179.560 179.560 178.163 1.397 RESID 115 (I): CA 65.128 65.128 64.992 0.136 RESID 115 (I): CB 37.374 37.374 37.739 -0.365 RESID 115 (I): H 8.568 8.568 8.673 -0.105 RESID 116 (G): N 111.333 111.333 108.230 3.103 RESID 116 (G): C 176.068 176.068 175.584 0.484 RESID 116 (G): CA 46.753 46.753 46.817 -0.064 RESID 116 (G): H 8.096 8.096 8.118 -0.022 RESID 117 (W): N 121.898 121.898 121.062 0.836 RESID 117 (W): C 178.922 178.922 178.199 0.723 RESID 117 (W): CA 61.621 61.621 58.758 2.864 RESID 117 (W): CB 26.857 26.857 29.484 -2.627 RESID 117 (W): H 8.209 8.209 7.824 0.385 RESID 118 (M): N 116.542 116.542 118.015 -1.473 RESID 118 (M): C 177.388 177.388 177.317 0.071 RESID 118 (M): CA 59.236 59.236 57.856 1.380 RESID 118 (M): CB 33.926 33.926 32.516 1.410 RESID 118 (M): H 8.444 8.444 8.367 0.077 RESID 119 (T): N 105.059 105.059 108.594 -3.535 RESID 119 (T): C 173.698 173.698 174.552 -0.854 RESID 119 (T): CA 60.733 60.733 61.531 -0.798 RESID 119 (T): CB 69.513 69.513 69.139 0.374 RESID 119 (T): H 7.846 7.846 7.810 0.036 RESID 120 (H): N 123.771 123.771 122.792 0.979 RESID 120 (H): CA 56.833 56.833 56.540 0.293 RESID 120 (H): CB 28.064 28.064 31.193 -3.129 RESID 120 (H): H 7.164 7.164 7.814 -0.650 RESID 121 (N): N 119.903 119.903 119.957 -0.054 RESID 121 (N): C 172.676 172.676 173.509 -0.833 RESID 121 (N): CA 48.856 48.856 50.363 -1.507 RESID 121 (N): CB 39.097 39.097 38.888 0.209 RESID 121 (N): H 7.343 7.343 7.415 -0.072 RESID 123 (P): C 177.534 177.534 176.047 1.487 RESID 123 (P): CA 63.741 63.741 63.304 0.437 RESID 123 (P): CB 31.775 31.775 32.282 -0.507 RESID 124 (I): N 122.849 122.849 122.065 0.784 RESID 124 (I): C 176.283 176.283 174.784 1.499 RESID 124 (I): CA 58.730 58.730 57.222 1.508 RESID 124 (I): CB 37.233 37.233 38.048 -0.815 RESID 124 (I): H 8.169 8.169 8.624 -0.455 RESID 125 (P): C 176.868 176.868 178.040 -1.172 RESID 125 (P): CA 62.385 62.385 62.194 0.191 RESID 125 (P): CB 27.782 27.782 29.527 -1.745 RESID 126 (V): N 116.294 116.294 116.921 -0.627 RESID 126 (V): C 176.590 176.590 177.007 -0.417 RESID 126 (V): CA 65.363 65.363 65.696 -0.333 RESID 126 (V): CB 29.835 29.835 30.907 -1.072 RESID 126 (V): H 8.970 8.970 8.081 0.889 RESID 127 (G): N 106.447 106.447 108.438 -1.991 RESID 127 (G): C 174.703 174.703 175.546 -0.843 RESID 127 (G): CA 46.749 46.749 47.247 -0.498 RESID 127 (G): H 7.652 7.652 8.628 -0.976 RESID 128 (E): N 121.623 121.623 122.131 -0.508 RESID 128 (E): C 179.564 179.564 178.941 0.623 RESID 128 (E): CA 57.803 57.803 59.128 -1.325 RESID 128 (E): CB 28.431 28.431 29.439 -1.008 RESID 128 (E): H 7.487 7.487 7.515 -0.028 RESID 129 (I): N 121.512 121.512 120.287 1.225 RESID 129 (I): C 176.160 176.160 177.248 -1.088 RESID 129 (I): CA 64.812 64.812 64.964 -0.152 RESID 129 (I): CB 37.048 37.048 37.469 -0.421 RESID 129 (I): H 7.989 7.989 7.996 -0.007 RESID 130 (Y): N 117.173 117.173 119.420 -2.247 RESID 130 (Y): C 178.253 178.253 177.082 1.171 RESID 130 (Y): CA 55.781 55.781 59.944 -4.163 RESID 130 (Y): CB 35.821 35.821 37.826 -2.005 RESID 130 (Y): H 7.165 7.165 7.631 -0.466 RESID 131 (K): N 116.783 116.783 119.224 -2.441 RESID 131 (K): C 177.704 177.704 178.880 -1.176 RESID 131 (K): CA 59.987 59.987 59.735 0.252 RESID 131 (K): CB 31.065 31.065 32.144 -1.079 RESID 131 (K): H 7.893 7.893 7.786 0.107 RESID 132 (R): N 118.109 118.109 118.690 -0.581 RESID 132 (R): C 179.163 179.163 178.963 0.200 RESID 132 (R): CA 59.443 59.443 59.227 0.216 RESID 132 (R): CB 28.311 28.311 29.577 -1.266 RESID 132 (R): H 7.444 7.444 7.840 -0.396 RESID 133 (W): N 122.208 122.208 119.752 2.456 RESID 133 (W): C 178.412 178.412 178.755 -0.343 RESID 133 (W): CA 57.982 57.982 58.846 -0.864 RESID 133 (W): CB 28.473 28.473 28.383 0.090 RESID 133 (W): H 7.848 7.848 7.627 0.221 RESID 134 (I): N 119.377 119.377 119.621 -0.244 RESID 134 (I): C 178.229 178.229 178.425 -0.196 RESID 134 (I): CA 64.967 64.967 63.546 1.421 RESID 134 (I): CB 36.899 36.899 36.584 0.314 RESID 134 (I): H 8.366 8.366 7.953 0.413 RESID 135 (I): N 121.583 121.583 120.038 1.545 RESID 135 (I): C 178.458 178.458 178.168 0.290 RESID 135 (I): CA 65.759 65.759 65.710 0.049 RESID 135 (I): CB 36.560 36.560 37.584 -1.024 RESID 135 (I): H 8.721 8.721 8.129 0.592 RESID 136 (L): N 122.910 122.910 119.840 3.070 RESID 136 (L): C 180.667 180.667 179.271 1.396 RESID 136 (L): CA 58.390 58.390 58.042 0.348 RESID 136 (L): CB 40.278 40.278 41.264 -0.986 RESID 136 (L): H 8.195 8.195 8.250 -0.055 RESID 137 (G): N 108.295 108.295 107.090 1.205 RESID 137 (G): C 175.559 175.559 176.030 -0.471 RESID 137 (G): CA 47.061 47.061 47.029 0.032 RESID 137 (G): H 8.105 8.105 7.950 0.155 RESID 138 (L): N 123.082 123.082 122.550 0.532 RESID 138 (L): C 178.850 178.850 178.622 0.228 RESID 138 (L): CA 57.568 57.568 57.731 -0.163 RESID 138 (L): CB 40.986 40.986 41.522 -0.536 RESID 138 (L): H 9.333 9.333 8.315 1.018 RESID 139 (N): N 117.938 117.938 117.629 0.309 RESID 139 (N): C 177.742 177.742 177.481 0.261 RESID 139 (N): CA 56.583 56.583 56.291 0.292 RESID 139 (N): CB 38.574 38.574 38.129 0.445 RESID 139 (N): H 8.607 8.607 8.321 0.286 RESID 140 (K): N 119.634 119.634 119.925 -0.291 RESID 140 (K): C 178.941 178.941 179.082 -0.141 RESID 140 (K): CA 59.532 59.532 59.419 0.114 RESID 140 (K): CB 31.590 31.590 32.370 -0.780 RESID 140 (K): H 7.489 7.489 7.529 -0.040 RESID 141 (I): N 120.495 120.495 119.828 0.667 RESID 141 (I): C 178.242 178.242 177.373 0.869 RESID 141 (I): CA 64.715 64.715 64.945 -0.230 RESID 141 (I): CB 37.361 37.361 37.695 -0.334 RESID 141 (I): H 7.820 7.820 7.785 0.035 RESID 142 (V): N 118.963 118.963 118.705 0.258 RESID 142 (V): C 178.837 178.837 177.756 1.081 RESID 142 (V): CA 65.102 65.102 65.557 -0.455 RESID 142 (V): CB 30.802 30.802 31.161 -0.359 RESID 142 (V): H 8.420 8.420 8.128 0.292 RESID 143 (R): N 118.110 118.110 119.691 -1.581 RESID 143 (R): C 177.905 177.905 178.387 -0.482 RESID 143 (R): CA 58.020 58.020 59.080 -1.060 RESID 143 (R): CB 29.103 29.103 30.027 -0.924 RESID 143 (R): H 7.513 7.513 7.984 -0.471 RESID 144 (M): N 118.063 118.063 116.394 1.669 RESID 144 (M): CA 57.002 57.002 57.453 -0.451 RESID 144 (M): CB 31.937 31.937 32.990 -1.053 RESID 144 (M): H 7.708 7.708 7.694 0.014 RESID 150 (I): C 175.950 175.950 176.601 -0.651 RESID 150 (I): CA 54.937 54.937 62.749 -7.812 RESID 151 (L): N 121.739 121.739 124.088 -2.349 RESID 151 (L): C 179.081 179.081 177.258 1.823 RESID 151 (L): CA 57.887 57.887 57.709 0.178 RESID 151 (L): CB 40.276 40.276 42.022 -1.746 RESID 151 (L): H 8.088 8.088 8.330 -0.242 RESID 152 (D): N 116.919 116.919 115.960 0.959 RESID 152 (D): CA 54.733 54.733 53.541 1.192 RESID 152 (D): CB 37.577 37.577 40.920 -3.343 RESID 152 (D): H 8.280 8.280 8.177 0.103 RESID 154 (R): C 175.767 175.767 175.302 0.465 RESID 154 (R): CA 53.765 53.765 54.175 -0.410 RESID 154 (R): CB 31.828 31.828 32.268 -0.440 RESID 155 (Q): N 127.597 127.597 124.201 3.396 RESID 155 (Q): C 177.138 177.138 175.587 1.551 RESID 155 (Q): CA 55.402 55.402 55.811 -0.409 RESID 155 (Q): CB 26.369 26.369 29.400 -3.031 RESID 155 (Q): H 7.702 7.702 7.787 -0.085 RESID 156 (G): N 116.971 116.971 112.681 4.290 RESID 156 (G): C 173.487 173.487 175.020 -1.533 RESID 156 (G): CA 44.620 44.620 43.029 1.591 RESID 156 (G): H 9.766 9.766 8.495 1.271 RESID 157 (P): C 177.024 177.024 176.731 0.293 RESID 157 (P): CA 65.236 65.236 64.674 0.562 RESID 158 (K): N 115.398 115.398 114.149 1.249 RESID 158 (K): C 175.647 175.647 175.798 -0.151 RESID 158 (K): CA 53.552 53.552 54.514 -0.962 RESID 158 (K): CB 31.288 31.288 32.613 -1.325 RESID 158 (K): H 8.449 8.449 8.064 0.385 RESID 159 (E): N 126.015 126.015 122.195 3.820 RESID 159 (E): C 174.613 174.613 174.692 -0.079 RESID 159 (E): CA 53.094 53.094 53.358 -0.264 RESID 159 (E): CB 30.960 30.960 29.307 1.653 RESID 159 (E): H 6.965 6.965 7.553 -0.588 RESID 160 (P): C 177.549 177.549 177.268 0.281 RESID 160 (P): CA 62.981 62.981 63.194 -0.213 RESID 160 (P): CB 31.569 31.569 32.194 -0.625 RESID 161 (F): N 128.330 128.330 125.627 2.703 RESID 161 (F): C 176.802 176.802 177.146 -0.344 RESID 161 (F): CA 62.509 62.509 62.340 0.169 RESID 161 (F): CB 38.425 38.425 39.773 -1.349 RESID 161 (F): H 9.365 9.365 9.142 0.223 RESID 162 (R): N 115.935 115.935 118.685 -2.750 RESID 162 (R): C 177.306 177.306 177.392 -0.086 RESID 162 (R): CA 59.309 59.309 59.451 -0.142 RESID 162 (R): CB 28.973 28.973 29.617 -0.644 RESID 162 (R): H 8.955 8.955 8.395 0.560 RESID 163 (D): N 119.341 119.341 118.933 0.408 RESID 163 (D): C 178.200 178.200 177.818 0.382 RESID 163 (D): CA 56.673 56.673 56.692 -0.019 RESID 163 (D): CB 39.404 39.404 40.809 -1.405 RESID 163 (D): H 6.915 6.915 7.730 -0.815 RESID 164 (Y): N 124.517 124.517 121.487 3.030 RESID 164 (Y): C 176.010 176.010 177.111 -1.101 RESID 164 (Y): CA 59.022 59.022 61.129 -2.107 RESID 164 (Y): CB 37.334 37.334 38.125 -0.791 RESID 164 (Y): H 7.449 7.449 7.576 -0.127 RESID 165 (V): N 120.308 120.308 119.004 1.304 RESID 165 (V): C 177.809 177.809 177.857 -0.048 RESID 165 (V): CA 66.119 66.119 66.789 -0.670 RESID 165 (V): CB 30.516 30.516 31.049 -0.532 RESID 165 (V): H 8.233 8.233 8.001 0.232 RESID 166 (D): N 118.556 118.556 119.551 -0.995 RESID 166 (D): C 178.967 178.967 179.011 -0.044 RESID 166 (D): CA 57.397 57.397 57.464 -0.067 RESID 166 (D): CB 40.402 40.402 40.113 0.289 RESID 166 (D): H 7.477 7.477 7.789 -0.312 RESID 167 (R): N 119.305 119.305 119.833 -0.528 RESID 167 (R): C 179.130 179.130 178.678 0.452 RESID 167 (R): CA 59.632 59.632 59.297 0.335 RESID 167 (R): CB 29.301 29.301 30.241 -0.941 RESID 167 (R): H 7.763 7.763 7.891 -0.128 RESID 168 (F): N 124.615 124.615 121.757 2.858 RESID 168 (F): CA 61.879 61.879 61.562 0.317 RESID 168 (F): H 8.964 8.964 8.601 0.363 RESID 193 (N): C 175.073 175.073 173.932 1.141 RESID 193 (N): CA 52.412 52.412 52.779 -0.367 RESID 193 (N): CB 37.527 37.527 40.142 -2.615 RESID 194 (A): N 124.930 124.930 122.842 2.088 RESID 194 (A): C 175.707 175.707 176.906 -1.199 RESID 194 (A): CA 51.299 51.299 52.075 -0.776 RESID 194 (A): CB 17.885 17.885 19.552 -1.667 RESID 194 (A): H 7.170 7.170 7.467 -0.297 RESID 195 (N): N 119.594 119.594 119.660 -0.066 RESID 195 (N): C 172.979 172.979 175.284 -2.305 RESID 195 (N): CA 50.967 50.967 51.928 -0.961 RESID 195 (N): CB 34.808 34.808 37.226 -2.418 RESID 195 (N): H 8.983 8.983 8.505 0.478 RESID 196 (P): C 178.957 178.957 178.139 0.818 RESID 196 (P): CA 66.313 66.313 66.240 0.073 RESID 196 (P): CB 31.188 31.188 31.771 -0.583 RESID 197 (D): N 115.874 115.874 117.320 -1.446 RESID 197 (D): C 179.114 179.114 178.540 0.574 RESID 197 (D): CA 56.882 56.882 56.574 0.308 RESID 197 (D): CB 40.320 40.320 40.381 -0.061 RESID 197 (D): H 7.625 7.625 8.628 -1.003 RESID 198 (C): N 116.924 116.924 119.811 -2.887 RESID 198 (C): C 176.465 176.465 176.120 0.345 RESID 198 (C): CA 63.169 63.169 61.588 1.581 RESID 198 (C): CB 27.167 27.167 28.154 -0.987 RESID 198 (C): H 8.464 8.464 9.173 -0.709 RESID 199 (K): N 122.133 122.133 120.855 1.278 RESID 199 (K): C 178.115 178.115 178.530 -0.415 RESID 199 (K): CA 60.964 60.964 60.033 0.931 RESID 199 (K): CB 31.361 31.361 32.254 -0.893 RESID 199 (K): H 9.412 9.412 8.487 0.925 RESID 200 (T): N 113.262 113.262 114.951 -1.689 RESID 200 (T): C 176.415 176.415 176.572 -0.157 RESID 200 (T): CA 66.219 66.219 66.360 -0.141 RESID 200 (T): CB 68.297 68.297 68.562 -0.265 RESID 200 (T): H 7.494 7.494 7.569 -0.075 RESID 201 (I): N 122.732 122.732 120.790 1.942 RESID 201 (I): C 178.415 178.415 178.254 0.161 RESID 201 (I): CA 63.967 63.967 64.158 -0.191 RESID 201 (I): CB 37.242 37.242 37.841 -0.599 RESID 201 (I): H 6.728 6.728 7.095 -0.367 RESID 202 (L): N 119.251 119.251 120.376 -1.125 RESID 202 (L): C 180.658 180.658 178.942 1.716 RESID 202 (L): CA 57.064 57.064 57.705 -0.641 RESID 202 (L): CB 40.987 40.987 41.425 -0.438 RESID 202 (L): H 8.385 8.385 8.465 -0.080 RESID 203 (K): N 119.240 119.240 118.572 0.668 RESID 203 (K): C 178.347 178.347 177.094 1.253 RESID 203 (K): CA 58.297 58.297 57.950 0.347 RESID 203 (K): CB 30.704 30.704 32.542 -1.838 RESID 203 (K): H 8.395 8.395 8.464 -0.069 RESID 204 (A): N 120.584 120.584 121.080 -0.496 RESID 204 (A): C 178.811 178.811 177.589 1.222 RESID 204 (A): CA 52.939 52.939 51.773 1.166 RESID 204 (A): CB 17.462 17.462 19.314 -1.853 RESID 204 (A): H 7.115 7.115 7.421 -0.306 RESID 205 (L): N 118.684 118.684 120.268 -1.584 RESID 205 (L): C 178.468 178.468 177.480 0.988 RESID 205 (L): CA 55.890 55.890 54.112 1.778 RESID 205 (L): CB 41.404 41.404 42.800 -1.397 RESID 205 (L): H 7.352 7.352 7.187 0.165 RESID 206 (G): N 104.984 104.984 107.552 -2.568 RESID 206 (G): C 171.732 171.732 174.628 -2.896 RESID 206 (G): CA 43.912 43.912 44.380 -0.469 RESID 206 (G): H 7.381 7.381 8.370 -0.989 RESID 207 (P): C 178.227 178.227 177.656 0.571 RESID 207 (P): CA 63.017 63.017 63.807 -0.790 RESID 207 (P): CB 30.945 30.945 32.033 -1.088 RESID 208 (G): N 110.320 110.320 106.509 3.811 RESID 208 (G): C 174.622 174.622 173.513 1.109 RESID 208 (G): CA 44.911 44.911 44.417 0.494 RESID 208 (G): H 8.686 8.686 8.290 0.396 RESID 209 (A): N 123.707 123.707 125.382 -1.675 RESID 209 (A): C 177.737 177.737 177.360 0.377 RESID 209 (A): CA 52.003 52.003 52.026 -0.023 RESID 209 (A): CB 18.744 18.744 19.472 -0.728 RESID 209 (A): H 7.150 7.150 7.854 -0.704 RESID 210 (T): N 113.619 113.619 114.299 -0.680 RESID 210 (T): C 175.876 175.876 175.915 -0.039 RESID 210 (T): CA 60.024 60.024 61.621 -1.597 RESID 210 (T): CB 70.901 70.901 70.138 0.763 RESID 210 (T): H 8.527 8.527 8.120 0.407 RESID 211 (L): N 122.955 122.955 123.941 -0.986 RESID 211 (L): C 179.156 179.156 179.080 0.076 RESID 211 (L): CA 57.708 57.708 58.811 -1.103 RESID 211 (L): CB 40.105 40.105 41.612 -1.507 RESID 211 (L): H 8.744 8.744 8.608 0.136 RESID 212 (E): N 117.895 117.895 119.260 -1.365 RESID 212 (E): C 179.562 179.562 178.814 0.748 RESID 212 (E): CA 59.890 59.890 59.744 0.146 RESID 212 (E): CB 28.175 28.175 29.263 -1.088 RESID 212 (E): H 8.475 8.475 8.808 -0.333 RESID 213 (E): N 120.952 120.952 119.278 1.674 RESID 213 (E): C 180.145 180.145 179.123 1.022 RESID 213 (E): CA 58.972 58.972 59.296 -0.324 RESID 213 (E): CB 28.702 28.702 29.605 -0.903 RESID 213 (E): H 7.697 7.697 7.582 0.115 RESID 214 (M): N 120.336 120.336 119.097 1.239 RESID 214 (M): C 177.479 177.479 178.400 -0.921 RESID 214 (M): CA 59.799 59.799 59.767 0.032 RESID 214 (M): CB 32.189 32.189 32.670 -0.481 RESID 214 (M): H 8.425 8.425 8.421 0.004 RESID 215 (M): N 117.288 117.288 119.276 -1.988 RESID 215 (M): C 179.727 179.727 178.136 1.591 RESID 215 (M): CA 58.940 58.940 58.703 0.237 RESID 215 (M): CB 31.779 31.779 32.035 -0.256 RESID 215 (M): H 8.724 8.724 8.415 0.309 RESID 216 (T): N 117.071 117.071 115.893 1.178 RESID 216 (T): C 176.723 176.723 177.155 -0.432 RESID 216 (T): CA 66.075 66.075 66.496 -0.421 RESID 216 (T): CB 68.086 68.086 68.530 -0.444 RESID 216 (T): H 8.249 8.249 7.980 0.269 RESID 217 (A): N 123.326 123.326 124.414 -1.088 RESID 217 (A): C 179.598 179.598 178.625 0.973 RESID 217 (A): CA 54.428 54.428 54.550 -0.122 RESID 217 (A): CB 18.026 18.026 18.420 -0.394 RESID 217 (A): H 7.888 7.888 8.152 -0.264 RESID 218 (C): N 111.345 111.345 116.331 -4.986 RESID 218 (C): C 175.569 175.569 174.210 1.359 RESID 218 (C): CA 59.945 59.945 58.058 1.887 RESID 218 (C): CB 27.627 27.627 27.294 0.333 RESID 218 (C): H 7.323 7.323 7.679 -0.356 RESID 219 (Q): N 122.489 122.489 121.637 0.852 RESID 219 (Q): C 176.515 176.515 176.481 0.034 RESID 219 (Q): CA 57.867 57.867 57.062 0.805 RESID 219 (Q): CB 27.685 27.685 28.156 -0.471 RESID 219 (Q): H 7.449 7.449 7.402 0.047 RESID 220 (G): N 109.961 109.961 113.552 -3.591 RESID 220 (G): C 174.537 174.537 173.996 0.541 RESID 220 (G): CA 44.908 44.908 45.325 -0.417 RESID 220 (G): H 8.537 8.537 8.718 -0.181 N HA C CA CB H RESID 3 (V): -0.262 ----- -0.340 -1.528 -2.119 -0.162 RESID 4 (Q): 1.300 ----- 1.312 0.431 -0.138 -0.161 RESID 5 (N): 3.283 ----- 0.347 -2.166 -1.050 -0.097 RESID 6 (L): -3.480 ----- 0.448 -0.141 -0.150 -0.561 RESID 7 (Q): -0.523 ----- -0.224 0.265 -0.749 -0.553 RESID 8 (G): 2.139 ----- 0.128 -0.135 ----- 0.451 RESID 9 (Q): 1.239 ----- -0.403 -1.206 -0.516 -0.157 RESID 10 (M): -1.401 ----- -0.263 -0.902 -1.023 -0.226 RESID 11 (V): -0.958 ----- -0.115 -0.492 -0.746 0.159 RESID 12 (H): -0.828 ----- ----- 0.630 1.127 -0.055 RESID 13 (Q): -0.305 ----- -0.677 -0.416 0.656 -0.006 RESID 14 (A): -1.433 ----- 0.327 -0.638 -1.680 -0.198 RESID 15 (I): -0.906 ----- -1.321 0.059 -1.563 -0.057 RESID 16 (S): -0.268 ----- 0.186 -0.730 0.117 -0.035 RESID 17 (P): ----- ----- 0.549 -0.251 -0.676 ----- RESID 18 (R): -0.307 ----- 0.544 -0.040 -0.602 -0.710 RESID 19 (T): 1.364 ----- -0.881 -0.895 -0.847 -0.154 RESID 20 (L): -1.167 ----- -0.759 -0.478 -1.291 -0.667 RESID 21 (N): -1.293 ----- 0.006 -0.451 -0.652 0.231 RESID 22 (A): -0.975 ----- ----- -0.720 -0.721 -0.269 RESID 23 (W): ----- ----- -2.228 -2.004 ----- ----- RESID 24 (V): -1.173 ----- 0.759 0.373 -0.871 0.001 RESID 25 (K): -2.692 ----- 0.119 -1.156 -1.503 0.093 RESID 26 (V): ----- ----- -0.552 -1.342 ----- ----- RESID 27 (V): 1.477 ----- 1.549 -1.083 ----- -0.065 RESID 28 (E): 1.162 ----- -0.504 -0.581 -0.468 0.614 RESID 29 (E): -2.124 ----- -0.275 0.041 -0.507 -0.033 RESID 30 (K): -3.564 ----- 1.015 0.928 1.528 0.029 RESID 31 (A): 0.179 ----- -2.722 -1.823 -1.984 0.479 RESID 32 (F): -3.512 ----- 0.157 1.601 -1.558 -1.042 RESID 33 (S): -4.159 ----- -0.852 -1.499 -0.489 -0.504 RESID 34 (P): ----- ----- 0.097 0.434 -0.956 ----- RESID 35 (E): -0.939 ----- -1.192 -0.637 -0.093 -0.193 RESID 36 (V): -2.576 ----- -0.288 -1.189 -1.086 0.270 RESID 37 (I): -1.039 ----- 0.474 0.128 -1.457 -0.133 RESID 38 (P): ----- ----- 1.355 -1.076 -1.753 ----- RESID 39 (M): -0.818 ----- -1.095 0.101 -0.687 -0.588 RESID 40 (F): -0.095 ----- 1.291 -0.052 -1.302 -0.189 RESID 41 (S): -0.050 ----- -0.976 0.739 ----- 0.290 RESID 42 (A): -2.333 ----- 0.150 -0.539 -1.131 0.113 RESID 43 (L): ----- ----- -1.721 -1.348 ----- ----- RESID 44 (S): -2.875 ----- 1.330 -1.042 -0.041 -0.424 RESID 45 (E): 3.350 ----- 1.234 -0.027 -1.337 0.052 RESID 46 (G): 4.370 ----- 0.312 0.391 ----- 0.851 RESID 47 (A): -4.467 ----- 1.262 0.516 -0.084 -0.082 RESID 48 (T): -6.947 ----- 0.040 -0.946 0.512 0.418 RESID 49 (P): ----- ----- -1.480 0.405 -1.924 ----- RESID 50 (Q): -1.130 ----- 1.193 0.692 0.197 -0.084 RESID 51 (D): 0.134 ----- -0.833 -0.318 0.023 0.184 RESID 52 (L): 0.382 ----- 0.194 -0.485 -2.539 -0.318 RESID 53 (N): 0.901 ----- 0.756 -0.562 -2.147 0.203 RESID 54 (T): 2.162 ----- 0.193 -0.001 -1.000 0.300 RESID 55 (M): 0.459 ----- 0.563 2.215 0.317 -0.062 RESID 56 (L): 1.286 ----- -0.566 0.373 -1.185 0.476 RESID 57 (N): -1.891 ----- -0.876 -1.444 -0.982 -0.248 RESID 58 (T): -4.375 ----- -0.612 -2.325 -0.272 -0.290 RESID 59 (V): 5.091 ----- -0.351 2.266 -1.160 -0.238 RESID 60 (G): 2.605 ----- -0.826 -2.355 ----- 0.648 RESID 61 (G): 1.051 ----- -1.401 -0.963 ----- -0.065 RESID 62 (H): -2.926 ----- ----- -0.469 0.429 0.591 RESID 63 (Q): -4.144 ----- 1.052 0.426 -1.368 0.361 RESID 64 (A): 0.174 ----- 1.750 -0.106 -1.116 0.127 RESID 65 (A): 1.427 ----- -0.151 -0.439 -1.097 -0.096 RESID 66 (M): -2.922 ----- 1.130 -1.810 -2.241 -0.221 RESID 67 (Q): 0.964 ----- -0.061 -0.316 -1.302 -0.030 RESID 68 (M): 0.866 ----- 0.994 0.343 -0.303 -0.146 RESID 69 (L): 2.145 ----- 0.170 -0.116 -0.874 -0.155 RESID 70 (K): -0.618 ----- 0.347 -0.997 -1.388 -0.011 RESID 71 (E): 0.737 ----- 0.396 -0.414 -1.050 0.298 RESID 72 (T): 0.498 ----- -0.713 -0.103 -0.525 0.063 RESID 73 (I): 0.457 ----- -0.687 0.002 -0.917 -0.242 RESID 74 (N): -0.699 ----- 1.335 -0.894 -1.362 -0.343 RESID 75 (E): 1.868 ----- 0.833 -0.647 -1.167 0.031 RESID 76 (E): 1.825 ----- 0.885 -0.703 -2.265 0.020 RESID 77 (A): 3.029 ----- -0.696 -0.461 -1.339 0.331 RESID 78 (A): -0.818 ----- 2.110 -0.836 -1.424 -0.244 RESID 79 (E): 1.722 ----- 0.077 -0.741 -1.681 0.113 RESID 80 (W): -0.714 ----- 1.407 0.359 -0.983 -0.384 RESID 81 (D): 1.201 ----- 0.340 0.244 -1.555 -0.043 RESID 82 (R): 1.697 ----- -0.156 0.898 -0.244 0.388 RESID 83 (L): -0.895 ----- -1.118 -1.300 -0.933 -0.285 RESID 84 (H): 1.726 ----- ----- -0.076 -2.832 -0.224 RESID 85 (P): ----- ----- 0.370 -0.025 -1.415 ----- RESID 86 (V): -1.599 ----- 0.642 -1.060 -0.493 -0.229 RESID 87 (H): -2.325 ----- ----- 0.155 -1.958 -0.010 RESID 88 (A): -1.694 ----- -0.571 -0.544 -1.020 -0.405 RESID 89 (G): 0.498 ----- -1.477 -0.311 ----- -0.247 RESID 90 (P): ----- ----- 0.899 -0.233 -1.176 ----- RESID 91 (I): 5.737 ----- 0.040 -0.161 -1.308 0.270 RESID 92 (A): 1.228 ----- -2.318 -0.505 -1.261 -0.040 RESID 93 (P): ----- ----- 0.960 -1.005 -1.229 ----- RESID 94 (G): 7.895 ----- 0.603 0.076 ----- 0.410 RESID 95 (Q): 1.324 ----- 0.295 -0.549 -2.219 -0.069 RESID 96 (M): 0.754 ----- 0.759 0.929 -1.403 0.093 RESID 97 (R): -2.517 ----- -0.827 -1.718 -2.478 0.118 RESID 98 (E): -1.609 ----- -0.138 0.006 -0.593 -0.136 RESID 99 (P): ----- ----- 0.629 0.120 ----- ----- RESID 100 (R): 1.776 ----- 0.003 -1.099 -1.608 1.150 RESID 101 (G): 8.160 ----- 0.052 0.573 ----- 2.446 RESID 102 (S): -0.416 ----- 1.119 -0.494 -1.043 0.778 RESID 103 (D): -0.489 ----- 1.726 -0.591 0.250 -0.060 RESID 104 (I): 7.027 ----- -3.854 1.215 -1.761 -0.127 RESID 105 (A): -5.803 ----- 0.157 -1.513 -1.688 -0.719 RESID 106 (G): -3.184 ----- -1.673 -1.175 ----- -0.524 RESID 107 (T): -1.881 ----- 1.158 -1.714 -0.730 0.315 RESID 108 (T): -5.611 ----- -0.894 -0.905 -1.067 -0.582 RESID 109 (S): -4.473 ----- 0.433 -3.262 0.317 -0.691 RESID 110 (T): -2.147 ----- 0.327 -1.196 0.760 0.465 RESID 111 (L): -0.493 ----- -0.207 -1.275 -1.364 0.196 RESID 112 (Q): -1.122 ----- 1.183 -0.455 -1.004 -0.750 RESID 113 (E): 1.195 ----- -1.313 -0.743 -0.891 -0.066 RESID 114 (Q): -1.182 ----- -0.442 0.115 -2.050 -0.252 RESID 115 (I): -1.609 ----- 1.397 0.136 -0.365 -0.105 RESID 116 (G): 3.103 ----- 0.484 -0.064 ----- -0.022 RESID 117 (W): 0.836 ----- 0.723 2.864 -2.627 0.385 RESID 118 (M): -1.473 ----- 0.071 1.380 1.410 0.077 RESID 119 (T): -3.535 ----- -0.854 -0.798 0.374 0.036 RESID 120 (H): 0.979 ----- ----- 0.293 -3.129 -0.650 RESID 121 (N): -0.054 ----- -0.833 -1.507 0.209 -0.072 RESID 123 (P): ----- ----- 1.487 0.437 -0.507 ----- RESID 124 (I): 0.784 ----- 1.499 1.508 -0.815 -0.455 RESID 125 (P): ----- ----- -1.172 0.191 -1.745 ----- RESID 126 (V): -0.627 ----- -0.417 -0.333 -1.072 0.889 RESID 127 (G): -1.991 ----- -0.843 -0.498 ----- -0.976 RESID 128 (E): -0.508 ----- 0.623 -1.325 -1.008 -0.028 RESID 129 (I): 1.225 ----- -1.088 -0.152 -0.421 -0.007 RESID 130 (Y): -2.247 ----- 1.171 -4.163 -2.005 -0.466 RESID 131 (K): -2.441 ----- -1.176 0.252 -1.079 0.107 RESID 132 (R): -0.581 ----- 0.200 0.216 -1.266 -0.396 RESID 133 (W): 2.456 ----- -0.343 -0.864 0.090 0.221 RESID 134 (I): -0.244 ----- -0.196 1.421 0.314 0.413 RESID 135 (I): 1.545 ----- 0.290 0.049 -1.024 0.592 RESID 136 (L): 3.070 ----- 1.396 0.348 -0.986 -0.055 RESID 137 (G): 1.205 ----- -0.471 0.032 ----- 0.155 RESID 138 (L): 0.532 ----- 0.228 -0.163 -0.536 1.018 RESID 139 (N): 0.309 ----- 0.261 0.292 0.445 0.286 RESID 140 (K): -0.291 ----- -0.141 0.114 -0.780 -0.040 RESID 141 (I): 0.667 ----- 0.869 -0.230 -0.334 0.035 RESID 142 (V): 0.258 ----- 1.081 -0.455 -0.359 0.292 RESID 143 (R): -1.581 ----- -0.482 -1.060 -0.924 -0.471 RESID 144 (M): 1.669 ----- ----- -0.451 -1.053 0.014 RESID 150 (I): ----- ----- -0.651 -7.812 ----- ----- RESID 151 (L): -2.349 ----- 1.823 0.178 -1.746 -0.242 RESID 152 (D): 0.959 ----- ----- 1.192 -3.343 0.103 RESID 154 (R): ----- ----- 0.465 -0.410 -0.440 ----- RESID 155 (Q): 3.396 ----- 1.551 -0.409 -3.031 -0.085 RESID 156 (G): 4.290 ----- -1.533 1.591 ----- 1.271 RESID 157 (P): ----- ----- 0.293 0.562 ----- ----- RESID 158 (K): 1.249 ----- -0.151 -0.962 -1.325 0.385 RESID 159 (E): 3.820 ----- -0.079 -0.264 1.653 -0.588 RESID 160 (P): ----- ----- 0.281 -0.213 -0.625 ----- RESID 161 (F): 2.703 ----- -0.344 0.169 -1.349 0.223 RESID 162 (R): -2.750 ----- -0.086 -0.142 -0.644 0.560 RESID 163 (D): 0.408 ----- 0.382 -0.019 -1.405 -0.815 RESID 164 (Y): 3.030 ----- -1.101 -2.107 -0.791 -0.127 RESID 165 (V): 1.304 ----- -0.048 -0.670 -0.532 0.232 RESID 166 (D): -0.995 ----- -0.044 -0.067 0.289 -0.312 RESID 167 (R): -0.528 ----- 0.452 0.335 -0.941 -0.128 RESID 168 (F): 2.858 ----- ----- 0.317 ----- 0.363 RESID 193 (N): ----- ----- 1.141 -0.367 -2.615 ----- RESID 194 (A): 2.088 ----- -1.199 -0.776 -1.667 -0.297 RESID 195 (N): -0.066 ----- -2.305 -0.961 -2.418 0.478 RESID 196 (P): ----- ----- 0.818 0.073 -0.583 ----- RESID 197 (D): -1.446 ----- 0.574 0.308 -0.061 -1.003 RESID 198 (C): -2.887 ----- 0.345 1.581 -0.987 -0.709 RESID 199 (K): 1.278 ----- -0.415 0.931 -0.893 0.925 RESID 200 (T): -1.689 ----- -0.157 -0.141 -0.265 -0.075 RESID 201 (I): 1.942 ----- 0.161 -0.191 -0.599 -0.367 RESID 202 (L): -1.125 ----- 1.716 -0.641 -0.438 -0.080 RESID 203 (K): 0.668 ----- 1.253 0.347 -1.838 -0.069 RESID 204 (A): -0.496 ----- 1.222 1.166 -1.853 -0.306 RESID 205 (L): -1.584 ----- 0.988 1.778 -1.397 0.165 RESID 206 (G): -2.568 ----- -2.896 -0.469 ----- -0.989 RESID 207 (P): ----- ----- 0.571 -0.790 -1.088 ----- RESID 208 (G): 3.811 ----- 1.109 0.494 ----- 0.396 RESID 209 (A): -1.675 ----- 0.377 -0.023 -0.728 -0.704 RESID 210 (T): -0.680 ----- -0.039 -1.597 0.763 0.407 RESID 211 (L): -0.986 ----- 0.076 -1.103 -1.507 0.136 RESID 212 (E): -1.365 ----- 0.748 0.146 -1.088 -0.333 RESID 213 (E): 1.674 ----- 1.022 -0.324 -0.903 0.115 RESID 214 (M): 1.239 ----- -0.921 0.032 -0.481 0.004 RESID 215 (M): -1.988 ----- 1.591 0.237 -0.256 0.309 RESID 216 (T): 1.178 ----- -0.432 -0.421 -0.444 0.269 RESID 217 (A): -1.088 ----- 0.973 -0.122 -0.394 -0.264 RESID 218 (C): -4.986 ----- 1.359 1.887 0.333 -0.356 RESID 219 (Q): 0.852 ----- 0.034 0.805 -0.471 0.047 RESID 220 (G): -3.591 ----- 0.541 -0.417 ----- -0.181 DATA CS_STAT_INFO N RMS: 2.436 ppm Count: 168 Average Difference: 0.066 +/- 2.442 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.986 ppm Count: 179 Average Difference: -0.079 +/- 0.986 ppm DATA CS_STAT_INFO CA RMS: 1.130 ppm Count: 188 Average Difference: 0.310 +/- 1.089 ppm DATA CS_STAT_INFO CB RMS: 1.303 ppm Count: 164 Average Difference: 0.939 +/- 0.906 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 168 Average Difference: 0.009 +/- 0.452 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 118.276 3.521 RESID 2 (I): C 175.076 175.076 174.375 0.701 RESID 2 (I): CA 60.065 60.065 58.572 1.492 RESID 2 (I): CB 36.922 36.922 39.868 -2.946 RESID 2 (I): H 8.833 8.833 8.089 0.744 RESID 3 (V): N 123.386 123.386 124.039 -0.653 RESID 3 (V): C 173.600 173.600 173.993 -0.393 RESID 3 (V): CA 58.889 58.889 60.256 -1.367 RESID 3 (V): CB 34.329 34.329 36.291 -1.962 RESID 3 (V): H 8.866 8.866 8.968 -0.102 RESID 4 (Q): N 122.509 122.509 122.088 0.421 RESID 4 (Q): C 176.878 176.878 176.147 0.731 RESID 4 (Q): CA 54.598 54.598 54.501 0.097 RESID 4 (Q): CB 29.830 29.830 30.518 -0.688 RESID 4 (Q): H 8.295 8.295 8.489 -0.194 RESID 5 (N): N 124.919 124.919 123.138 1.781 RESID 5 (N): C 177.265 177.265 177.320 -0.055 RESID 5 (N): CA 50.735 50.735 53.451 -2.716 RESID 5 (N): CB 38.044 38.044 38.938 -0.894 RESID 5 (N): H 8.826 8.826 8.922 -0.096 RESID 6 (L): N 119.054 119.054 123.011 -3.957 RESID 6 (L): C 178.117 178.117 177.159 0.958 RESID 6 (L): CA 57.091 57.091 57.444 -0.353 RESID 6 (L): CB 40.486 40.486 41.501 -1.015 RESID 6 (L): H 8.122 8.122 8.656 -0.534 RESID 7 (Q): N 116.418 116.418 117.078 -0.660 RESID 7 (Q): C 176.219 176.219 176.195 0.024 RESID 7 (Q): CA 55.744 55.744 55.630 0.114 RESID 7 (Q): CB 27.704 27.704 28.366 -0.662 RESID 7 (Q): H 7.508 7.508 7.919 -0.411 RESID 8 (G): N 108.195 108.195 106.364 1.831 RESID 8 (G): C 174.173 174.173 173.928 0.245 RESID 8 (G): CA 44.989 44.989 44.983 0.006 RESID 8 (G): H 8.030 8.030 7.514 0.516 RESID 9 (Q): N 120.479 120.479 119.743 0.736 RESID 9 (Q): C 175.131 175.131 175.035 0.096 RESID 9 (Q): CA 53.889 53.889 55.336 -1.447 RESID 9 (Q): CB 28.735 28.735 29.529 -0.794 RESID 9 (Q): H 7.856 7.856 7.987 -0.131 RESID 10 (M): N 121.290 121.290 124.054 -2.764 RESID 10 (M): C 175.928 175.928 175.665 0.263 RESID 10 (M): CA 53.759 53.759 55.352 -1.593 RESID 10 (M): CB 30.347 30.347 31.647 -1.300 RESID 10 (M): H 8.403 8.403 8.538 -0.135 RESID 11 (V): N 120.364 120.364 121.502 -1.138 RESID 11 (V): C 174.208 174.208 173.717 0.491 RESID 11 (V): CA 59.235 59.235 58.575 0.660 RESID 11 (V): CB 34.606 34.606 36.665 -2.059 RESID 11 (V): H 9.036 9.036 8.760 0.276 RESID 12 (H): N 121.877 121.877 123.572 -1.695 RESID 12 (H): CA 56.827 56.827 56.451 0.376 RESID 12 (H): CB 31.713 31.713 30.648 1.065 RESID 12 (H): H 8.642 8.642 8.688 -0.046 RESID 13 (Q): N 126.102 126.102 126.763 -0.661 RESID 13 (Q): C 173.703 173.703 174.360 -0.657 RESID 13 (Q): CA 53.626 53.626 54.374 -0.748 RESID 13 (Q): CB 31.524 31.524 30.887 0.637 RESID 13 (Q): H 7.905 7.905 7.964 -0.059 RESID 14 (A): N 125.798 125.798 126.286 -0.488 RESID 14 (A): C 178.115 178.115 177.868 0.247 RESID 14 (A): CA 51.739 51.739 52.263 -0.524 RESID 14 (A): CB 18.009 18.009 19.609 -1.600 RESID 14 (A): H 8.248 8.248 8.406 -0.158 RESID 15 (I): N 121.853 121.853 122.415 -0.562 RESID 15 (I): C 174.670 174.670 176.808 -2.138 RESID 15 (I): CA 61.604 61.604 61.085 0.519 RESID 15 (I): CB 37.613 37.613 37.353 0.259 RESID 15 (I): H 8.207 8.207 8.509 -0.302 RESID 16 (S): N 123.681 123.681 123.439 0.242 RESID 16 (S): C 174.298 174.298 174.192 0.106 RESID 16 (S): CA 55.823 55.823 57.381 -1.558 RESID 16 (S): CB 63.057 63.057 63.656 -0.599 RESID 16 (S): H 8.391 8.391 8.441 -0.050 RESID 17 (P): C 178.827 178.827 178.365 0.462 RESID 17 (P): CA 65.038 65.038 65.458 -0.420 RESID 17 (P): CB 31.142 31.142 31.883 -0.741 RESID 18 (R): N 116.467 116.467 117.329 -0.862 RESID 18 (R): C 179.351 179.351 178.659 0.692 RESID 18 (R): CA 58.853 58.853 59.922 -1.069 RESID 18 (R): CB 28.926 28.926 29.922 -0.996 RESID 18 (R): H 7.914 7.914 8.639 -0.725 RESID 19 (T): N 119.838 119.838 118.555 1.283 RESID 19 (T): C 175.796 175.796 176.451 -0.655 RESID 19 (T): CA 65.919 65.919 66.594 -0.675 RESID 19 (T): CB 67.762 67.762 68.620 -0.858 RESID 19 (T): H 7.620 7.620 7.349 0.271 RESID 20 (L): N 121.383 121.383 122.856 -1.473 RESID 20 (L): C 178.591 178.591 178.422 0.169 RESID 20 (L): CA 57.802 57.802 58.286 -0.484 RESID 20 (L): CB 40.426 40.426 41.871 -1.446 RESID 20 (L): H 7.963 7.963 8.492 -0.529 RESID 21 (N): N 116.284 116.284 117.623 -1.339 RESID 21 (N): C 177.526 177.526 177.658 -0.132 RESID 21 (N): CA 55.679 55.679 55.933 -0.254 RESID 21 (N): CB 37.657 37.657 38.154 -0.497 RESID 21 (N): H 8.518 8.518 8.347 0.171 RESID 22 (A): N 122.464 122.464 123.402 -0.938 RESID 22 (A): CA 54.486 54.486 55.196 -0.710 RESID 22 (A): CB 17.409 17.409 18.145 -0.736 RESID 22 (A): H 7.686 7.686 7.953 -0.267 RESID 23 (W): C 175.906 175.906 178.093 -2.187 RESID 23 (W): CA 58.118 58.118 60.010 -1.892 RESID 24 (V): N 118.364 118.364 119.498 -1.134 RESID 24 (V): C 178.306 178.306 177.472 0.834 RESID 24 (V): CA 66.121 66.121 65.794 0.327 RESID 24 (V): CB 30.675 30.675 31.805 -1.131 RESID 24 (V): H 8.211 8.211 8.204 0.007 RESID 25 (K): N 118.058 118.058 120.533 -2.475 RESID 25 (K): C 178.704 178.704 178.525 0.179 RESID 25 (K): CA 58.386 58.386 58.331 0.055 RESID 25 (K): CB 30.792 30.792 31.780 -0.988 RESID 25 (K): H 7.664 7.664 7.542 0.122 RESID 26 (V): C 177.469 177.469 177.949 -0.480 RESID 26 (V): CA 65.601 65.601 66.852 -1.251 RESID 27 (V): N 120.450 120.450 119.081 1.369 RESID 27 (V): C 179.017 179.017 177.768 1.249 RESID 27 (V): CA 65.332 65.332 66.260 -0.928 RESID 27 (V): H 7.267 7.267 7.356 -0.089 RESID 28 (E): N 120.013 120.013 118.963 1.050 RESID 28 (E): C 178.548 178.548 179.331 -0.783 RESID 28 (E): CA 58.829 58.829 59.464 -0.635 RESID 28 (E): CB 28.996 28.996 29.583 -0.587 RESID 28 (E): H 8.152 8.152 7.557 0.595 RESID 29 (E): N 116.341 116.341 117.809 -1.468 RESID 29 (E): C 178.425 178.425 178.633 -0.208 RESID 29 (E): CA 58.074 58.074 57.802 0.272 RESID 29 (E): CB 29.963 29.963 30.316 -0.353 RESID 29 (E): H 8.016 8.016 8.067 -0.051 RESID 30 (K): N 115.917 115.917 119.451 -3.534 RESID 30 (K): C 176.723 176.723 175.728 0.995 RESID 30 (K): CA 54.979 54.979 54.050 0.929 RESID 30 (K): CB 31.428 31.428 30.148 1.280 RESID 30 (K): H 8.305 8.305 8.334 -0.029 RESID 31 (A): N 123.568 123.568 123.298 0.270 RESID 31 (A): C 174.002 174.002 176.682 -2.680 RESID 31 (A): CA 52.659 52.659 54.544 -1.885 RESID 31 (A): CB 16.561 16.561 18.655 -2.094 RESID 31 (A): H 7.776 7.776 7.315 0.461 RESID 32 (F): N 113.734 113.734 117.008 -3.274 RESID 32 (F): C 174.655 174.655 174.574 0.081 RESID 32 (F): CA 57.609 57.609 55.901 1.708 RESID 32 (F): CB 36.684 36.684 38.268 -1.584 RESID 32 (F): H 7.165 7.165 8.239 -1.074 RESID 33 (S): N 114.771 114.771 118.020 -3.249 RESID 33 (S): C 173.330 173.330 174.645 -1.315 RESID 33 (S): CA 56.575 56.575 55.767 0.808 RESID 33 (S): CB 62.710 62.710 64.031 -1.321 RESID 33 (S): H 7.103 7.103 7.565 -0.462 RESID 34 (P): C 178.587 178.587 178.052 0.535 RESID 34 (P): CA 65.758 65.758 65.215 0.543 RESID 34 (P): CB 30.853 30.853 31.692 -0.839 RESID 35 (E): N 116.146 116.146 117.716 -1.570 RESID 35 (E): C 177.344 177.344 178.671 -1.327 RESID 35 (E): CA 58.325 58.325 58.728 -0.403 RESID 35 (E): CB 28.896 28.896 28.963 -0.067 RESID 35 (E): H 8.524 8.524 7.828 0.696 RESID 36 (V): N 117.234 117.234 119.921 -2.687 RESID 36 (V): C 176.812 176.812 177.733 -0.921 RESID 36 (V): CA 64.662 64.662 66.116 -1.454 RESID 36 (V): CB 30.815 30.815 31.700 -0.885 RESID 36 (V): H 8.182 8.182 7.962 0.220 RESID 37 (I): N 119.576 119.576 120.442 -0.866 RESID 37 (I): C 175.364 175.364 174.962 0.402 RESID 37 (I): CA 67.294 67.294 67.111 0.183 RESID 37 (I): CB 34.073 34.073 35.548 -1.475 RESID 37 (I): H 7.438 7.438 7.525 -0.087 RESID 38 (P): C 180.208 180.208 178.920 1.288 RESID 38 (P): CA 64.949 64.949 66.022 -1.073 RESID 38 (P): CB 29.647 29.647 31.383 -1.736 RESID 39 (M): N 116.366 116.366 116.950 -0.584 RESID 39 (M): C 177.328 177.328 178.525 -1.197 RESID 39 (M): CA 57.774 57.774 57.611 0.163 RESID 39 (M): CB 31.107 31.107 31.799 -0.692 RESID 39 (M): H 7.018 7.018 7.574 -0.556 RESID 40 (F): N 120.980 120.980 121.189 -0.209 RESID 40 (F): C 178.739 178.739 177.602 1.137 RESID 40 (F): CA 61.458 61.458 61.470 -0.012 RESID 40 (F): CB 37.615 37.615 38.789 -1.174 RESID 40 (F): H 8.748 8.748 9.026 -0.278 RESID 41 (S): N 114.837 114.837 114.934 -0.097 RESID 41 (S): C 175.784 175.784 176.302 -0.518 RESID 41 (S): CA 61.979 61.979 61.420 0.559 RESID 41 (S): H 8.327 8.327 8.080 0.247 RESID 42 (A): N 122.409 122.409 123.839 -1.430 RESID 42 (A): C 180.423 180.423 180.390 0.033 RESID 42 (A): CA 54.191 54.191 54.681 -0.489 RESID 42 (A): CB 17.418 17.418 18.673 -1.255 RESID 42 (A): H 7.703 7.703 7.509 0.194 RESID 43 (L): C 176.663 176.663 178.220 -1.557 RESID 43 (L): CA 55.701 55.701 56.859 -1.158 RESID 44 (S): N 109.630 109.630 112.207 -2.577 RESID 44 (S): C 174.789 174.789 173.369 1.420 RESID 44 (S): CA 57.060 57.060 57.280 -0.220 RESID 44 (S): CB 62.801 62.801 62.286 0.515 RESID 44 (S): H 7.083 7.083 7.511 -0.428 RESID 45 (E): N 125.573 125.573 122.605 2.968 RESID 45 (E): C 178.209 178.209 177.780 0.429 RESID 45 (E): CA 57.828 57.828 57.701 0.127 RESID 45 (E): CB 28.286 28.286 29.613 -1.327 RESID 45 (E): H 7.005 7.005 7.155 -0.150 RESID 46 (G): N 115.883 115.883 112.212 3.671 RESID 46 (G): C 174.335 174.335 173.737 0.598 RESID 46 (G): CA 45.438 45.438 45.255 0.183 RESID 46 (G): H 9.218 9.218 8.557 0.661 RESID 47 (A): N 120.289 120.289 124.797 -4.508 RESID 47 (A): C 178.457 178.457 177.207 1.250 RESID 47 (A): CA 52.699 52.699 52.047 0.652 RESID 47 (A): CB 19.300 19.300 19.456 -0.156 RESID 47 (A): H 7.425 7.425 7.486 -0.061 RESID 48 (T): N 109.456 109.456 116.022 -6.566 RESID 48 (T): C 174.625 174.625 174.767 -0.142 RESID 48 (T): CA 59.497 59.497 60.233 -0.736 RESID 48 (T): CB 68.913 68.913 68.490 0.423 RESID 48 (T): H 8.714 8.714 8.051 0.663 RESID 49 (P): C 176.943 176.943 178.498 -1.555 RESID 49 (P): CA 66.751 66.751 66.365 0.385 RESID 49 (P): CB 29.736 29.736 31.666 -1.930 RESID 50 (Q): N 116.430 116.430 117.242 -0.812 RESID 50 (Q): C 178.919 178.919 177.853 1.066 RESID 50 (Q): CA 59.693 59.693 59.027 0.666 RESID 50 (Q): CB 28.084 28.084 28.014 0.070 RESID 50 (Q): H 8.343 8.343 7.965 0.378 RESID 51 (D): N 120.777 120.777 120.543 0.234 RESID 51 (D): C 178.224 178.224 179.083 -0.859 RESID 51 (D): CA 57.243 57.243 57.359 -0.116 RESID 51 (D): CB 40.659 40.659 40.543 0.116 RESID 51 (D): H 7.911 7.911 7.710 0.201 RESID 52 (L): N 120.348 120.348 119.016 1.332 RESID 52 (L): C 178.982 178.982 178.815 0.167 RESID 52 (L): CA 57.719 57.719 58.217 -0.498 RESID 52 (L): CB 39.370 39.370 41.806 -2.436 RESID 52 (L): H 8.047 8.047 8.369 -0.322 RESID 53 (N): N 118.184 118.184 117.344 0.840 RESID 53 (N): C 178.149 178.149 177.479 0.670 RESID 53 (N): CA 56.040 56.040 55.877 0.163 RESID 53 (N): CB 36.716 36.716 37.349 -0.633 RESID 53 (N): H 8.598 8.598 8.451 0.147 RESID 54 (T): N 120.221 120.221 118.422 1.799 RESID 54 (T): C 177.093 177.093 176.804 0.289 RESID 54 (T): CA 66.747 66.747 66.825 -0.078 RESID 54 (T): CB 67.605 67.605 68.632 -1.027 RESID 54 (T): H 8.376 8.376 8.008 0.368 RESID 55 (M): N 120.351 120.351 119.514 0.837 RESID 55 (M): C 179.471 179.471 178.641 0.830 RESID 55 (M): CA 59.922 59.922 57.270 2.652 RESID 55 (M): CB 32.091 32.091 31.530 0.561 RESID 55 (M): H 7.899 7.899 8.000 -0.101 RESID 56 (L): N 121.056 121.056 120.294 0.762 RESID 56 (L): C 178.977 178.977 179.608 -0.631 RESID 56 (L): CA 57.792 57.792 57.793 -0.001 RESID 56 (L): CB 40.223 40.223 41.302 -1.079 RESID 56 (L): H 8.531 8.531 8.048 0.483 RESID 57 (N): N 116.462 116.462 118.217 -1.755 RESID 57 (N): C 177.102 177.102 178.141 -1.039 RESID 57 (N): CA 54.773 54.773 56.413 -1.640 RESID 57 (N): CB 37.592 37.592 38.625 -1.033 RESID 57 (N): H 8.376 8.376 8.597 -0.221 RESID 58 (T): N 111.759 111.759 115.780 -4.021 RESID 58 (T): C 174.958 174.958 175.530 -0.572 RESID 58 (T): CA 63.640 63.640 65.455 -1.815 RESID 58 (T): CB 69.069 69.069 69.433 -0.364 RESID 58 (T): H 7.485 7.485 7.779 -0.294 RESID 59 (V): N 120.111 120.111 116.125 3.986 RESID 59 (V): C 175.994 175.994 176.123 -0.129 RESID 59 (V): CA 62.564 62.564 59.734 2.830 RESID 59 (V): CB 30.523 30.523 30.766 -0.243 RESID 59 (V): H 7.304 7.304 7.548 -0.244 RESID 60 (G): N 113.268 113.268 111.076 2.192 RESID 60 (G): C 174.472 174.472 175.217 -0.745 RESID 60 (G): CA 44.892 44.892 47.157 -2.265 RESID 60 (G): H 8.192 8.192 7.457 0.735 RESID 61 (G): N 108.982 108.982 107.903 1.079 RESID 61 (G): C 173.931 173.931 175.307 -1.376 RESID 61 (G): CA 44.891 44.891 45.843 -0.952 RESID 61 (G): H 8.208 8.208 8.246 -0.038 RESID 62 (H): N 119.366 119.366 122.198 -2.832 RESID 62 (H): CA 55.375 55.375 55.675 -0.300 RESID 62 (H): CB 28.338 28.338 27.770 0.568 RESID 62 (H): H 8.250 8.250 7.595 0.655 RESID 63 (Q): N 120.109 120.109 124.257 -4.148 RESID 63 (Q): C 178.616 178.616 177.530 1.086 RESID 63 (Q): CA 60.120 60.120 59.691 0.428 RESID 63 (Q): CB 27.520 27.520 28.873 -1.353 RESID 63 (Q): H 8.314 8.314 7.926 0.388 RESID 64 (A): N 122.074 122.074 122.034 0.040 RESID 64 (A): C 180.645 180.645 178.923 1.722 RESID 64 (A): CA 54.781 54.781 54.806 -0.025 RESID 64 (A): CB 16.830 16.830 18.030 -1.200 RESID 64 (A): H 8.641 8.641 8.451 0.190 RESID 65 (A): N 122.037 122.037 120.646 1.391 RESID 65 (A): C 179.165 179.165 178.973 0.192 RESID 65 (A): CA 54.300 54.300 54.709 -0.409 RESID 65 (A): CB 17.403 17.403 18.326 -0.923 RESID 65 (A): H 7.947 7.947 7.888 0.059 RESID 66 (M): N 115.905 115.905 119.063 -3.158 RESID 66 (M): C 179.427 179.427 178.109 1.318 RESID 66 (M): CA 56.210 56.210 58.220 -2.010 RESID 66 (M): CB 29.680 29.680 31.966 -2.286 RESID 66 (M): H 8.328 8.328 8.477 -0.149 RESID 67 (Q): N 120.620 120.620 119.340 1.280 RESID 67 (Q): C 178.381 178.381 178.347 0.034 RESID 67 (Q): CA 58.494 58.494 59.196 -0.702 RESID 67 (Q): CB 26.902 26.902 28.624 -1.722 RESID 67 (Q): H 8.177 8.177 8.170 0.007 RESID 68 (M): N 119.708 119.708 118.737 0.971 RESID 68 (M): C 179.669 179.669 178.923 0.746 RESID 68 (M): CA 58.422 58.422 59.430 -1.008 RESID 68 (M): CB 31.717 31.717 32.712 -0.996 RESID 68 (M): H 7.565 7.565 7.713 -0.148 RESID 69 (L): N 123.233 123.233 119.841 3.392 RESID 69 (L): C 178.454 178.454 178.794 -0.340 RESID 69 (L): CA 58.509 58.509 57.972 0.536 RESID 69 (L): CB 40.712 40.712 41.244 -0.532 RESID 69 (L): H 8.292 8.292 8.398 -0.106 RESID 70 (K): N 119.545 119.545 120.424 -0.879 RESID 70 (K): C 178.891 178.891 178.708 0.183 RESID 70 (K): CA 59.369 59.369 60.345 -0.976 RESID 70 (K): CB 30.800 30.800 32.315 -1.515 RESID 70 (K): H 8.309 8.309 8.390 -0.081 RESID 71 (E): N 119.052 119.052 118.048 1.004 RESID 71 (E): C 179.463 179.463 179.531 -0.068 RESID 71 (E): CA 59.085 59.085 59.296 -0.211 RESID 71 (E): CB 28.395 28.395 29.576 -1.181 RESID 71 (E): H 8.167 8.167 7.957 0.210 RESID 72 (T): N 117.959 117.959 116.638 1.321 RESID 72 (T): C 175.916 175.916 176.359 -0.443 RESID 72 (T): CA 66.929 66.929 67.158 -0.229 RESID 72 (T): CB 68.245 68.245 68.709 -0.464 RESID 72 (T): H 7.798 7.798 7.709 0.089 RESID 73 (I): N 122.304 122.304 121.936 0.368 RESID 73 (I): C 176.862 176.862 177.559 -0.697 RESID 73 (I): CA 65.578 65.578 65.736 -0.158 RESID 73 (I): CB 37.005 37.005 37.782 -0.777 RESID 73 (I): H 8.264 8.264 8.681 -0.417 RESID 74 (N): N 116.969 116.969 118.678 -1.709 RESID 74 (N): C 178.642 178.642 177.193 1.449 RESID 74 (N): CA 55.608 55.608 56.836 -1.228 RESID 74 (N): CB 36.993 36.993 38.121 -1.128 RESID 74 (N): H 8.168 8.168 8.642 -0.474 RESID 75 (E): N 122.119 122.119 121.098 1.021 RESID 75 (E): C 179.549 179.549 178.819 0.730 RESID 75 (E): CA 58.922 58.922 59.060 -0.138 RESID 75 (E): CB 28.408 28.408 29.391 -0.983 RESID 75 (E): H 7.917 7.917 7.902 0.015 RESID 76 (E): N 120.864 120.864 118.868 1.996 RESID 76 (E): C 179.419 179.419 178.500 0.919 RESID 76 (E): CA 57.666 57.666 58.401 -0.735 RESID 76 (E): CB 26.090 26.090 28.359 -2.269 RESID 76 (E): H 8.093 8.093 8.138 -0.045 RESID 77 (A): N 124.313 124.313 121.279 3.034 RESID 77 (A): C 178.886 178.886 179.569 -0.683 RESID 77 (A): CA 54.409 54.409 54.860 -0.451 RESID 77 (A): CB 16.646 16.646 17.981 -1.335 RESID 77 (A): H 8.252 8.252 7.925 0.327 RESID 78 (A): N 119.677 119.677 120.571 -0.894 RESID 78 (A): C 181.363 181.363 179.704 1.659 RESID 78 (A): CA 54.216 54.216 54.926 -0.710 RESID 78 (A): CB 16.780 16.780 18.246 -1.466 RESID 78 (A): H 7.448 7.448 7.721 -0.273 RESID 79 (E): N 121.439 121.439 119.844 1.595 RESID 79 (E): C 178.435 178.435 178.137 0.298 RESID 79 (E): CA 58.108 58.108 58.515 -0.407 RESID 79 (E): CB 28.086 28.086 29.396 -1.310 RESID 79 (E): H 7.703 7.703 7.659 0.044 RESID 80 (W): N 121.542 121.542 121.086 0.456 RESID 80 (W): C 179.638 179.638 178.705 0.933 RESID 80 (W): CA 61.332 61.332 60.548 0.784 RESID 80 (W): CB 28.839 28.839 29.604 -0.765 RESID 80 (W): H 8.403 8.403 8.655 -0.252 RESID 81 (D): N 120.032 120.032 119.539 0.493 RESID 81 (D): C 178.560 178.560 177.977 0.583 RESID 81 (D): CA 57.136 57.136 57.159 -0.023 RESID 81 (D): CB 38.998 38.998 40.873 -1.875 RESID 81 (D): H 8.160 8.160 8.224 -0.064 RESID 82 (R): N 121.010 121.010 118.951 2.059 RESID 82 (R): C 178.218 178.218 178.217 0.001 RESID 82 (R): CA 58.773 58.773 58.149 0.624 RESID 82 (R): CB 29.634 29.634 29.961 -0.327 RESID 82 (R): H 7.773 7.773 7.425 0.348 RESID 83 (L): N 117.073 117.073 115.162 1.911 RESID 83 (L): C 176.303 176.303 176.569 -0.266 RESID 83 (L): CA 54.728 54.728 56.134 -1.406 RESID 83 (L): CB 41.595 41.595 42.250 -0.655 RESID 83 (L): H 7.524 7.524 7.738 -0.214 RESID 84 (H): N 117.332 117.332 115.536 1.796 RESID 84 (H): CA 52.667 52.667 53.111 -0.444 RESID 84 (H): CB 26.492 26.492 28.826 -2.334 RESID 84 (H): H 7.605 7.605 7.909 -0.304 RESID 85 (P): C 177.121 177.121 176.504 0.617 RESID 85 (P): CA 62.693 62.693 62.410 0.283 RESID 85 (P): CB 30.970 30.970 32.396 -1.426 RESID 86 (V): N 121.026 121.026 121.741 -0.715 RESID 86 (V): C 176.285 176.285 174.826 1.459 RESID 86 (V): CA 61.702 61.702 62.916 -1.214 RESID 86 (V): CB 31.980 31.980 32.378 -0.398 RESID 86 (V): H 8.128 8.128 8.341 -0.213 RESID 87 (H): N 125.331 125.331 126.658 -1.327 RESID 87 (H): CA 55.413 55.413 55.590 -0.177 RESID 87 (H): CB 29.192 29.192 30.878 -1.686 RESID 87 (H): H 8.764 8.764 8.631 0.133 RESID 88 (A): N 127.669 127.669 128.021 -0.352 RESID 88 (A): C 177.486 177.486 177.655 -0.169 RESID 88 (A): CA 51.838 51.838 52.692 -0.854 RESID 88 (A): CB 18.382 18.382 19.152 -0.770 RESID 88 (A): H 8.390 8.390 8.657 -0.267 RESID 89 (G): N 109.329 109.329 108.882 0.447 RESID 89 (G): C 171.236 171.236 172.854 -1.618 RESID 89 (G): CA 43.948 43.948 44.146 -0.198 RESID 89 (G): H 7.941 7.941 8.239 -0.298 RESID 90 (P): C 176.958 176.958 176.219 0.739 RESID 90 (P): CA 62.511 62.511 63.019 -0.508 RESID 90 (P): CB 31.228 31.228 32.614 -1.385 RESID 91 (I): N 122.182 122.182 116.792 5.390 RESID 91 (I): C 175.783 175.783 175.851 -0.068 RESID 91 (I): CA 59.715 59.715 60.016 -0.301 RESID 91 (I): CB 37.690 37.690 38.928 -1.238 RESID 91 (I): H 8.241 8.241 7.955 0.286 RESID 92 (A): N 130.752 130.752 129.675 1.077 RESID 92 (A): C 175.049 175.049 177.123 -2.074 RESID 92 (A): CA 50.053 50.053 50.898 -0.845 RESID 92 (A): CB 17.025 17.025 18.293 -1.268 RESID 92 (A): H 8.263 8.263 8.838 -0.575 RESID 93 (P): C 178.175 178.175 177.240 0.935 RESID 93 (P): CA 63.531 63.531 64.590 -1.059 RESID 93 (P): CB 30.598 30.598 31.827 -1.229 RESID 94 (G): N 112.274 112.274 103.931 8.343 RESID 94 (G): C 174.269 174.269 173.946 0.323 RESID 94 (G): CA 44.950 44.950 45.047 -0.097 RESID 94 (G): H 8.613 8.613 8.475 0.138 RESID 95 (Q): N 120.049 120.049 119.390 0.659 RESID 95 (Q): C 175.195 175.195 174.926 0.269 RESID 95 (Q): CA 54.181 54.181 54.818 -0.637 RESID 95 (Q): CB 28.964 28.964 31.827 -2.863 RESID 95 (Q): H 7.788 7.788 7.894 -0.106 RESID 96 (M): N 121.542 121.542 120.902 0.640 RESID 96 (M): C 176.075 176.075 175.320 0.755 RESID 96 (M): CA 54.302 54.302 54.733 -0.431 RESID 96 (M): CB 33.487 33.487 34.910 -1.423 RESID 96 (M): H 8.414 8.414 8.477 -0.063 RESID 97 (R): N 123.895 123.895 126.277 -2.382 RESID 97 (R): C 174.886 174.886 175.932 -1.046 RESID 97 (R): CA 54.851 54.851 56.392 -1.540 RESID 97 (R): CB 29.102 29.102 31.247 -2.145 RESID 97 (R): H 8.668 8.668 8.576 0.092 RESID 98 (E): N 123.454 123.454 124.838 -1.384 RESID 98 (E): C 174.698 174.698 175.242 -0.544 RESID 98 (E): CA 53.934 53.934 54.862 -0.928 RESID 98 (E): CB 28.870 28.870 29.772 -0.902 RESID 98 (E): H 8.640 8.640 8.728 -0.088 RESID 99 (P): C 177.310 177.310 176.287 1.023 RESID 99 (P): CA 62.255 62.255 62.086 0.170 RESID 100 (R): N 122.249 122.249 120.534 1.715 RESID 100 (R): C 178.541 178.541 178.536 0.005 RESID 100 (R): CA 52.791 52.791 54.613 -1.822 RESID 100 (R): CB 29.651 29.651 31.749 -2.098 RESID 100 (R): H 9.705 9.705 8.548 1.157 RESID 101 (G): N 117.171 117.171 108.825 8.346 RESID 101 (G): C 176.082 176.082 175.989 0.093 RESID 101 (G): CA 47.978 47.978 47.539 0.439 RESID 101 (G): H 11.576 11.576 9.189 2.387 RESID 102 (S): N 115.107 115.107 116.000 -0.893 RESID 102 (S): C 176.928 176.928 176.057 0.871 RESID 102 (S): CA 60.505 60.505 61.350 -0.845 RESID 102 (S): CB 61.273 61.273 62.421 -1.148 RESID 102 (S): H 9.200 9.200 8.467 0.733 RESID 103 (D): N 123.327 123.327 123.310 0.017 RESID 103 (D): C 179.792 179.792 178.002 1.790 RESID 103 (D): CA 56.436 56.436 57.085 -0.649 RESID 103 (D): CB 40.660 40.660 40.420 0.240 RESID 103 (D): H 7.313 7.313 7.408 -0.095 RESID 104 (I): N 126.089 126.089 119.031 7.058 RESID 104 (I): C 172.708 172.708 176.514 -3.806 RESID 104 (I): CA 65.268 65.268 64.008 1.260 RESID 104 (I): CB 35.733 35.733 37.442 -1.709 RESID 104 (I): H 7.376 7.376 7.462 -0.086 RESID 105 (A): N 112.574 112.574 118.407 -5.833 RESID 105 (A): C 177.245 177.245 176.975 0.270 RESID 105 (A): CA 50.158 50.158 51.574 -1.416 RESID 105 (A): CB 17.583 17.583 19.262 -1.679 RESID 105 (A): H 6.905 6.905 7.571 -0.666 RESID 106 (G): N 102.545 102.545 105.706 -3.161 RESID 106 (G): C 173.806 173.806 175.523 -1.717 RESID 106 (G): CA 44.935 44.935 46.109 -1.174 RESID 106 (G): H 6.901 6.901 7.349 -0.448 RESID 107 (T): N 113.545 113.545 115.696 -2.151 RESID 107 (T): C 176.994 176.994 175.579 1.415 RESID 107 (T): CA 63.491 63.491 65.129 -1.638 RESID 107 (T): CB 68.163 68.163 68.850 -0.688 RESID 107 (T): H 8.167 8.167 7.880 0.287 RESID 108 (T): N 106.587 106.587 114.600 -8.013 RESID 108 (T): C 173.286 173.286 173.454 -0.168 RESID 108 (T): CA 60.644 60.644 61.828 -1.184 RESID 108 (T): CB 68.841 68.841 69.585 -0.744 RESID 108 (T): H 7.078 7.078 7.630 -0.552 RESID 109 (S): N 112.545 112.545 116.932 -4.387 RESID 109 (S): C 174.072 174.072 173.205 0.867 RESID 109 (S): CA 53.759 53.759 57.017 -3.258 RESID 109 (S): CB 65.925 65.925 64.914 1.011 RESID 109 (S): H 7.063 7.063 7.920 -0.857 RESID 110 (T): N 113.000 113.000 114.034 -1.034 RESID 110 (T): C 175.876 175.876 175.627 0.249 RESID 110 (T): CA 59.109 59.109 60.555 -1.446 RESID 110 (T): CB 70.769 70.769 70.004 0.765 RESID 110 (T): H 8.787 8.787 8.162 0.625 RESID 111 (L): N 122.955 122.955 123.625 -0.670 RESID 111 (L): C 178.190 178.190 178.638 -0.448 RESID 111 (L): CA 57.509 57.509 58.346 -0.837 RESID 111 (L): CB 39.984 39.984 41.386 -1.402 RESID 111 (L): H 8.744 8.744 8.484 0.260 RESID 112 (Q): N 116.038 116.038 118.655 -2.617 RESID 112 (Q): C 179.694 179.694 178.050 1.644 RESID 112 (Q): CA 59.104 59.104 59.167 -0.063 RESID 112 (Q): CB 26.831 26.831 27.868 -1.037 RESID 112 (Q): H 8.087 8.087 8.734 -0.647 RESID 113 (E): N 121.141 121.141 119.518 1.623 RESID 113 (E): C 177.739 177.739 178.960 -1.221 RESID 113 (E): CA 58.363 58.363 58.991 -0.628 RESID 113 (E): CB 28.268 28.268 29.085 -0.817 RESID 113 (E): H 7.597 7.597 7.614 -0.017 RESID 114 (Q): N 118.191 118.191 119.442 -1.251 RESID 114 (Q): C 178.242 178.242 178.692 -0.450 RESID 114 (Q): CA 59.584 59.584 59.520 0.064 RESID 114 (Q): CB 26.944 26.944 28.977 -2.033 RESID 114 (Q): H 7.939 7.939 8.110 -0.171 RESID 115 (I): N 118.450 118.450 120.087 -1.637 RESID 115 (I): C 179.560 179.560 178.167 1.393 RESID 115 (I): CA 65.128 65.128 65.004 0.124 RESID 115 (I): CB 37.374 37.374 37.756 -0.382 RESID 115 (I): H 8.568 8.568 8.655 -0.087 RESID 116 (G): N 111.333 111.333 108.341 2.992 RESID 116 (G): C 176.068 176.068 175.730 0.338 RESID 116 (G): CA 46.753 46.753 47.164 -0.412 RESID 116 (G): H 8.096 8.096 8.305 -0.209 RESID 117 (W): N 121.898 121.898 122.729 -0.831 RESID 117 (W): C 178.922 178.922 178.971 -0.049 RESID 117 (W): CA 61.621 61.621 59.333 2.288 RESID 117 (W): CB 26.857 26.857 29.173 -2.316 RESID 117 (W): H 8.209 8.209 7.903 0.306 RESID 118 (M): N 116.542 116.542 117.592 -1.050 RESID 118 (M): C 177.388 177.388 177.190 0.198 RESID 118 (M): CA 59.236 59.236 58.808 0.428 RESID 118 (M): CB 33.926 33.926 33.081 0.845 RESID 118 (M): H 8.444 8.444 8.283 0.161 RESID 119 (T): N 105.059 105.059 107.971 -2.912 RESID 119 (T): C 173.698 173.698 175.133 -1.435 RESID 119 (T): CA 60.733 60.733 61.580 -0.847 RESID 119 (T): CB 69.513 69.513 69.395 0.118 RESID 119 (T): H 7.846 7.846 7.849 -0.003 RESID 120 (H): N 123.771 123.771 123.155 0.616 RESID 120 (H): CA 56.833 56.833 57.281 -0.448 RESID 120 (H): CB 28.064 28.064 30.798 -2.734 RESID 120 (H): H 7.164 7.164 7.782 -0.618 RESID 121 (N): N 119.903 119.903 118.906 0.997 RESID 121 (N): C 172.676 172.676 173.899 -1.223 RESID 121 (N): CA 48.856 48.856 50.731 -1.875 RESID 121 (N): CB 39.097 39.097 38.256 0.841 RESID 121 (N): H 7.343 7.343 8.401 -1.058 RESID 123 (P): C 177.534 177.534 176.291 1.243 RESID 123 (P): CA 63.741 63.741 62.811 0.930 RESID 123 (P): CB 31.775 31.775 32.180 -0.405 RESID 124 (I): N 122.849 122.849 122.121 0.728 RESID 124 (I): C 176.283 176.283 174.773 1.510 RESID 124 (I): CA 58.730 58.730 57.237 1.493 RESID 124 (I): CB 37.233 37.233 38.046 -0.813 RESID 124 (I): H 8.169 8.169 8.604 -0.435 RESID 125 (P): C 176.868 176.868 177.075 -0.207 RESID 125 (P): CA 62.385 62.385 62.009 0.376 RESID 125 (P): CB 27.782 27.782 29.841 -2.059 RESID 126 (V): N 116.294 116.294 119.032 -2.738 RESID 126 (V): C 176.590 176.590 177.225 -0.635 RESID 126 (V): CA 65.363 65.363 65.603 -0.240 RESID 126 (V): CB 29.835 29.835 30.686 -0.851 RESID 126 (V): H 8.970 8.970 8.046 0.924 RESID 127 (G): N 106.447 106.447 108.295 -1.848 RESID 127 (G): C 174.703 174.703 175.637 -0.934 RESID 127 (G): CA 46.749 46.749 47.247 -0.498 RESID 127 (G): H 7.652 7.652 8.354 -0.702 RESID 128 (E): N 121.623 121.623 122.045 -0.422 RESID 128 (E): C 179.564 179.564 178.786 0.778 RESID 128 (E): CA 57.803 57.803 58.977 -1.173 RESID 128 (E): CB 28.431 28.431 29.475 -1.044 RESID 128 (E): H 7.487 7.487 7.570 -0.083 RESID 129 (I): N 121.512 121.512 120.090 1.422 RESID 129 (I): C 176.160 176.160 177.293 -1.133 RESID 129 (I): CA 64.812 64.812 64.947 -0.135 RESID 129 (I): CB 37.048 37.048 37.517 -0.469 RESID 129 (I): H 7.989 7.989 7.927 0.062 RESID 130 (Y): N 117.173 117.173 119.445 -2.272 RESID 130 (Y): C 178.253 178.253 177.087 1.166 RESID 130 (Y): CA 55.781 55.781 59.809 -4.028 RESID 130 (Y): CB 35.821 35.821 37.793 -1.972 RESID 130 (Y): H 7.165 7.165 7.621 -0.456 RESID 131 (K): N 116.783 116.783 119.356 -2.573 RESID 131 (K): C 177.704 177.704 178.921 -1.217 RESID 131 (K): CA 59.987 59.987 59.734 0.253 RESID 131 (K): CB 31.065 31.065 32.118 -1.054 RESID 131 (K): H 7.893 7.893 7.777 0.116 RESID 132 (R): N 118.109 118.109 119.202 -1.093 RESID 132 (R): C 179.163 179.163 178.985 0.178 RESID 132 (R): CA 59.443 59.443 59.336 0.107 RESID 132 (R): CB 28.311 28.311 29.706 -1.395 RESID 132 (R): H 7.444 7.444 7.798 -0.354 RESID 133 (W): N 122.208 122.208 119.526 2.682 RESID 133 (W): C 178.412 178.412 178.975 -0.563 RESID 133 (W): CA 57.982 57.982 59.036 -1.054 RESID 133 (W): CB 28.473 28.473 28.309 0.164 RESID 133 (W): H 7.848 7.848 7.592 0.256 RESID 134 (I): N 119.377 119.377 120.021 -0.644 RESID 134 (I): C 178.229 178.229 178.286 -0.057 RESID 134 (I): CA 64.967 64.967 65.807 -0.840 RESID 134 (I): CB 36.899 36.899 37.490 -0.591 RESID 134 (I): H 8.366 8.366 7.923 0.443 RESID 135 (I): N 121.583 121.583 120.055 1.528 RESID 135 (I): C 178.458 178.458 178.100 0.358 RESID 135 (I): CA 65.759 65.759 65.421 0.338 RESID 135 (I): CB 36.560 36.560 37.647 -1.087 RESID 135 (I): H 8.721 8.721 8.171 0.550 RESID 136 (L): N 122.910 122.910 120.938 1.972 RESID 136 (L): C 180.667 180.667 179.165 1.502 RESID 136 (L): CA 58.390 58.390 57.768 0.622 RESID 136 (L): CB 40.278 40.278 40.709 -0.431 RESID 136 (L): H 8.195 8.195 8.288 -0.093 RESID 137 (G): N 108.295 108.295 106.918 1.377 RESID 137 (G): C 175.559 175.559 176.369 -0.810 RESID 137 (G): CA 47.061 47.061 47.180 -0.119 RESID 137 (G): H 8.105 8.105 8.030 0.075 RESID 138 (L): N 123.082 123.082 122.358 0.724 RESID 138 (L): C 178.850 178.850 178.576 0.274 RESID 138 (L): CA 57.568 57.568 57.806 -0.238 RESID 138 (L): CB 40.986 40.986 41.502 -0.515 RESID 138 (L): H 9.333 9.333 8.275 1.058 RESID 139 (N): N 117.938 117.938 117.859 0.079 RESID 139 (N): C 177.742 177.742 177.594 0.148 RESID 139 (N): CA 56.583 56.583 56.832 -0.249 RESID 139 (N): CB 38.574 38.574 38.569 0.005 RESID 139 (N): H 8.607 8.607 8.408 0.199 RESID 140 (K): N 119.634 119.634 120.045 -0.411 RESID 140 (K): C 178.941 178.941 179.213 -0.272 RESID 140 (K): CA 59.532 59.532 59.356 0.176 RESID 140 (K): CB 31.590 31.590 32.426 -0.836 RESID 140 (K): H 7.489 7.489 7.591 -0.102 RESID 141 (I): N 120.495 120.495 120.208 0.287 RESID 141 (I): C 178.242 178.242 178.373 -0.131 RESID 141 (I): CA 64.715 64.715 65.226 -0.511 RESID 141 (I): CB 37.361 37.361 38.200 -0.839 RESID 141 (I): H 7.820 7.820 7.972 -0.152 RESID 142 (V): N 118.963 118.963 119.032 -0.069 RESID 142 (V): C 178.837 178.837 177.627 1.210 RESID 142 (V): CA 65.102 65.102 65.500 -0.398 RESID 142 (V): CB 30.802 30.802 31.476 -0.674 RESID 142 (V): H 8.420 8.420 8.241 0.179 RESID 143 (R): N 118.110 118.110 118.449 -0.339 RESID 143 (R): C 177.905 177.905 178.304 -0.399 RESID 143 (R): CA 58.020 58.020 58.776 -0.756 RESID 143 (R): CB 29.103 29.103 30.352 -1.249 RESID 143 (R): H 7.513 7.513 7.902 -0.389 RESID 144 (M): N 118.063 118.063 115.766 2.297 RESID 144 (M): CA 57.002 57.002 56.872 0.130 RESID 144 (M): CB 31.937 31.937 33.318 -1.381 RESID 144 (M): H 7.708 7.708 7.623 0.085 RESID 150 (I): C 175.950 175.950 177.507 -1.557 RESID 150 (I): CA 54.937 54.937 65.053 -10.116 RESID 151 (L): N 121.739 121.739 119.035 2.704 RESID 151 (L): C 179.081 179.081 177.448 1.633 RESID 151 (L): CA 57.887 57.887 57.218 0.669 RESID 151 (L): CB 40.276 40.276 41.987 -1.711 RESID 151 (L): H 8.088 8.088 7.963 0.125 RESID 152 (D): N 116.919 116.919 116.586 0.333 RESID 152 (D): CA 54.733 54.733 53.197 1.536 RESID 152 (D): CB 37.577 37.577 41.423 -3.846 RESID 152 (D): H 8.280 8.280 8.581 -0.301 RESID 154 (R): C 175.767 175.767 175.232 0.535 RESID 154 (R): CA 53.765 53.765 53.643 0.122 RESID 154 (R): CB 31.828 31.828 33.281 -1.453 RESID 155 (Q): N 127.597 127.597 125.809 1.788 RESID 155 (Q): C 177.138 177.138 175.068 2.070 RESID 155 (Q): CA 55.402 55.402 55.897 -0.495 RESID 155 (Q): CB 26.369 26.369 29.401 -3.032 RESID 155 (Q): H 7.702 7.702 7.742 -0.040 RESID 156 (G): N 116.971 116.971 112.645 4.326 RESID 156 (G): C 173.487 173.487 175.047 -1.560 RESID 156 (G): CA 44.620 44.620 43.039 1.581 RESID 156 (G): H 9.766 9.766 8.497 1.269 RESID 157 (P): C 177.024 177.024 177.189 -0.165 RESID 157 (P): CA 65.236 65.236 64.675 0.561 RESID 158 (K): N 115.398 115.398 115.414 -0.016 RESID 158 (K): C 175.647 175.647 175.735 -0.088 RESID 158 (K): CA 53.552 53.552 55.065 -1.513 RESID 158 (K): CB 31.288 31.288 32.796 -1.508 RESID 158 (K): H 8.449 8.449 7.956 0.493 RESID 159 (E): N 126.015 126.015 122.093 3.922 RESID 159 (E): C 174.613 174.613 174.897 -0.284 RESID 159 (E): CA 53.094 53.094 53.520 -0.426 RESID 159 (E): CB 30.960 30.960 30.210 0.750 RESID 159 (E): H 6.965 6.965 7.575 -0.610 RESID 160 (P): C 177.549 177.549 177.089 0.460 RESID 160 (P): CA 62.981 62.981 63.165 -0.184 RESID 160 (P): CB 31.569 31.569 32.139 -0.570 RESID 161 (F): N 128.330 128.330 124.916 3.414 RESID 161 (F): C 176.802 176.802 176.900 -0.098 RESID 161 (F): CA 62.509 62.509 62.400 0.109 RESID 161 (F): CB 38.425 38.425 39.765 -1.340 RESID 161 (F): H 9.365 9.365 9.163 0.202 RESID 162 (R): N 115.935 115.935 117.517 -1.582 RESID 162 (R): C 177.306 177.306 177.170 0.136 RESID 162 (R): CA 59.309 59.309 59.170 0.139 RESID 162 (R): CB 28.973 28.973 29.007 -0.034 RESID 162 (R): H 8.955 8.955 8.476 0.479 RESID 163 (D): N 119.341 119.341 120.809 -1.468 RESID 163 (D): C 178.200 178.200 178.049 0.151 RESID 163 (D): CA 56.673 56.673 56.894 -0.221 RESID 163 (D): CB 39.404 39.404 40.669 -1.265 RESID 163 (D): H 6.915 6.915 7.764 -0.849 RESID 164 (Y): N 124.517 124.517 122.110 2.407 RESID 164 (Y): C 176.010 176.010 176.901 -0.891 RESID 164 (Y): CA 59.022 59.022 61.315 -2.293 RESID 164 (Y): CB 37.334 37.334 38.071 -0.737 RESID 164 (Y): H 7.449 7.449 7.614 -0.165 RESID 165 (V): N 120.308 120.308 118.967 1.341 RESID 165 (V): C 177.809 177.809 177.874 -0.065 RESID 165 (V): CA 66.119 66.119 66.823 -0.704 RESID 165 (V): CB 30.516 30.516 31.055 -0.539 RESID 165 (V): H 8.233 8.233 8.007 0.226 RESID 166 (D): N 118.556 118.556 119.584 -1.028 RESID 166 (D): C 178.967 178.967 179.012 -0.045 RESID 166 (D): CA 57.397 57.397 57.468 -0.071 RESID 166 (D): CB 40.402 40.402 40.129 0.273 RESID 166 (D): H 7.477 7.477 7.799 -0.322 RESID 167 (R): N 119.305 119.305 119.654 -0.349 RESID 167 (R): C 179.130 179.130 178.680 0.450 RESID 167 (R): CA 59.632 59.632 59.587 0.045 RESID 167 (R): CB 29.301 29.301 30.282 -0.981 RESID 167 (R): H 7.763 7.763 7.952 -0.189 RESID 168 (F): N 124.615 124.615 121.513 3.102 RESID 168 (F): CA 61.879 61.879 61.823 0.056 RESID 168 (F): H 8.964 8.964 8.584 0.380 RESID 193 (N): C 175.073 175.073 173.952 1.121 RESID 193 (N): CA 52.412 52.412 53.468 -1.056 RESID 193 (N): CB 37.527 37.527 40.342 -2.815 RESID 194 (A): N 124.930 124.930 122.486 2.444 RESID 194 (A): C 175.707 175.707 176.192 -0.485 RESID 194 (A): CA 51.299 51.299 51.968 -0.668 RESID 194 (A): CB 17.885 17.885 19.631 -1.746 RESID 194 (A): H 7.170 7.170 7.452 -0.282 RESID 195 (N): N 119.594 119.594 117.902 1.692 RESID 195 (N): C 172.979 172.979 175.321 -2.342 RESID 195 (N): CA 50.967 50.967 51.812 -0.845 RESID 195 (N): CB 34.808 34.808 37.330 -2.522 RESID 195 (N): H 8.983 8.983 8.231 0.752 RESID 196 (P): C 178.957 178.957 178.121 0.836 RESID 196 (P): CA 66.313 66.313 66.252 0.061 RESID 196 (P): CB 31.188 31.188 31.767 -0.579 RESID 197 (D): N 115.874 115.874 117.306 -1.432 RESID 197 (D): C 179.114 179.114 178.543 0.571 RESID 197 (D): CA 56.882 56.882 56.590 0.292 RESID 197 (D): CB 40.320 40.320 40.385 -0.065 RESID 197 (D): H 7.625 7.625 8.613 -0.988 RESID 198 (C): N 116.924 116.924 119.814 -2.890 RESID 198 (C): C 176.465 176.465 176.123 0.342 RESID 198 (C): CA 63.169 63.169 61.565 1.605 RESID 198 (C): CB 27.167 27.167 28.122 -0.955 RESID 198 (C): H 8.464 8.464 9.213 -0.749 RESID 199 (K): N 122.133 122.133 121.284 0.849 RESID 199 (K): C 178.115 178.115 178.358 -0.243 RESID 199 (K): CA 60.964 60.964 60.177 0.787 RESID 199 (K): CB 31.361 31.361 32.322 -0.961 RESID 199 (K): H 9.412 9.412 8.504 0.908 RESID 200 (T): N 113.262 113.262 115.196 -1.934 RESID 200 (T): C 176.415 176.415 176.368 0.047 RESID 200 (T): CA 66.219 66.219 66.103 0.116 RESID 200 (T): CB 68.297 68.297 68.735 -0.438 RESID 200 (T): H 7.494 7.494 7.540 -0.046 RESID 201 (I): N 122.732 122.732 120.791 1.941 RESID 201 (I): C 178.415 178.415 177.891 0.524 RESID 201 (I): CA 63.967 63.967 64.208 -0.241 RESID 201 (I): CB 37.242 37.242 37.787 -0.545 RESID 201 (I): H 6.728 6.728 7.121 -0.393 RESID 202 (L): N 119.251 119.251 120.764 -1.513 RESID 202 (L): C 180.658 180.658 179.059 1.599 RESID 202 (L): CA 57.064 57.064 57.775 -0.711 RESID 202 (L): CB 40.987 40.987 41.410 -0.423 RESID 202 (L): H 8.385 8.385 8.453 -0.068 RESID 203 (K): N 119.240 119.240 117.817 1.423 RESID 203 (K): C 178.347 178.347 177.221 1.126 RESID 203 (K): CA 58.297 58.297 58.114 0.183 RESID 203 (K): CB 30.704 30.704 32.616 -1.912 RESID 203 (K): H 8.395 8.395 8.428 -0.033 RESID 204 (A): N 120.584 120.584 120.827 -0.243 RESID 204 (A): C 178.811 178.811 177.598 1.213 RESID 204 (A): CA 52.939 52.939 51.796 1.143 RESID 204 (A): CB 17.462 17.462 19.334 -1.872 RESID 204 (A): H 7.115 7.115 7.405 -0.290 RESID 205 (L): N 118.684 118.684 120.238 -1.554 RESID 205 (L): C 178.468 178.468 177.797 0.671 RESID 205 (L): CA 55.890 55.890 54.025 1.865 RESID 205 (L): CB 41.404 41.404 42.864 -1.460 RESID 205 (L): H 7.352 7.352 7.182 0.170 RESID 206 (G): N 104.984 104.984 107.444 -2.460 RESID 206 (G): C 171.732 171.732 175.035 -3.303 RESID 206 (G): CA 43.912 43.912 44.115 -0.203 RESID 206 (G): H 7.381 7.381 8.415 -1.034 RESID 207 (P): C 178.227 178.227 177.611 0.616 RESID 207 (P): CA 63.017 63.017 63.929 -0.912 RESID 207 (P): CB 30.945 30.945 32.105 -1.160 RESID 208 (G): N 110.320 110.320 107.011 3.309 RESID 208 (G): C 174.622 174.622 173.586 1.036 RESID 208 (G): CA 44.911 44.911 44.456 0.455 RESID 208 (G): H 8.686 8.686 8.292 0.394 RESID 209 (A): N 123.707 123.707 126.386 -2.679 RESID 209 (A): C 177.737 177.737 177.684 0.053 RESID 209 (A): CA 52.003 52.003 52.378 -0.375 RESID 209 (A): CB 18.744 18.744 19.361 -0.617 RESID 209 (A): H 7.150 7.150 7.806 -0.656 RESID 210 (T): N 113.619 113.619 115.463 -1.844 RESID 210 (T): C 175.876 175.876 176.342 -0.466 RESID 210 (T): CA 60.024 60.024 61.021 -0.997 RESID 210 (T): CB 70.901 70.901 70.837 0.064 RESID 210 (T): H 8.527 8.527 8.162 0.365 RESID 211 (L): N 122.955 122.955 121.851 1.104 RESID 211 (L): C 179.156 179.156 178.768 0.388 RESID 211 (L): CA 57.708 57.708 58.176 -0.468 RESID 211 (L): CB 40.105 40.105 41.253 -1.148 RESID 211 (L): H 8.744 8.744 8.492 0.252 RESID 212 (E): N 117.895 117.895 120.100 -2.205 RESID 212 (E): C 179.562 179.562 178.709 0.853 RESID 212 (E): CA 59.890 59.890 59.782 0.108 RESID 212 (E): CB 28.175 28.175 29.150 -0.975 RESID 212 (E): H 8.475 8.475 8.703 -0.228 RESID 213 (E): N 120.952 120.952 120.006 0.946 RESID 213 (E): C 180.145 180.145 178.866 1.279 RESID 213 (E): CA 58.972 58.972 59.278 -0.306 RESID 213 (E): CB 28.702 28.702 29.501 -0.799 RESID 213 (E): H 7.697 7.697 7.541 0.156 RESID 214 (M): N 120.336 120.336 118.922 1.414 RESID 214 (M): C 177.479 177.479 178.446 -0.967 RESID 214 (M): CA 59.799 59.799 59.695 0.104 RESID 214 (M): CB 32.189 32.189 32.640 -0.451 RESID 214 (M): H 8.425 8.425 8.406 0.019 RESID 215 (M): N 117.288 117.288 119.687 -2.399 RESID 215 (M): C 179.727 179.727 178.162 1.565 RESID 215 (M): CA 58.940 58.940 58.480 0.460 RESID 215 (M): CB 31.779 31.779 32.080 -0.301 RESID 215 (M): H 8.724 8.724 8.382 0.342 RESID 216 (T): N 117.071 117.071 115.205 1.866 RESID 216 (T): C 176.723 176.723 176.943 -0.220 RESID 216 (T): CA 66.075 66.075 66.236 -0.161 RESID 216 (T): CB 68.086 68.086 68.738 -0.652 RESID 216 (T): H 8.249 8.249 7.978 0.271 RESID 217 (A): N 123.326 123.326 124.502 -1.176 RESID 217 (A): C 179.598 179.598 178.432 1.166 RESID 217 (A): CA 54.428 54.428 54.356 0.072 RESID 217 (A): CB 18.026 18.026 18.552 -0.526 RESID 217 (A): H 7.888 7.888 8.062 -0.174 RESID 218 (C): N 111.345 111.345 115.940 -4.595 RESID 218 (C): C 175.569 175.569 173.841 1.728 RESID 218 (C): CA 59.945 59.945 58.293 1.652 RESID 218 (C): CB 27.627 27.627 28.460 -0.833 RESID 218 (C): H 7.323 7.323 7.679 -0.356 RESID 219 (Q): N 122.489 122.489 121.524 0.965 RESID 219 (Q): C 176.515 176.515 176.453 0.062 RESID 219 (Q): CA 57.867 57.867 56.814 1.053 RESID 219 (Q): CB 27.685 27.685 28.111 -0.426 RESID 219 (Q): H 7.449 7.449 7.382 0.067 RESID 220 (G): N 109.961 109.961 112.754 -2.793 RESID 220 (G): C 174.537 174.537 174.036 0.501 RESID 220 (G): CA 44.908 44.908 45.287 -0.379 RESID 220 (G): H 8.537 8.537 8.609 -0.072 N HA C CA CB H RESID 3 (V): -0.653 ----- -0.393 -1.367 -1.962 -0.102 RESID 4 (Q): 0.421 ----- 0.731 0.097 -0.688 -0.194 RESID 5 (N): 1.781 ----- -0.055 -2.716 -0.894 -0.096 RESID 6 (L): -3.957 ----- 0.958 -0.353 -1.015 -0.534 RESID 7 (Q): -0.660 ----- 0.024 0.114 -0.662 -0.411 RESID 8 (G): 1.831 ----- 0.245 0.006 ----- 0.516 RESID 9 (Q): 0.736 ----- 0.096 -1.447 -0.794 -0.131 RESID 10 (M): -2.764 ----- 0.263 -1.593 -1.300 -0.135 RESID 11 (V): -1.138 ----- 0.491 0.660 -2.059 0.276 RESID 12 (H): -1.695 ----- ----- 0.376 1.065 -0.046 RESID 13 (Q): -0.661 ----- -0.657 -0.748 0.637 -0.059 RESID 14 (A): -0.488 ----- 0.247 -0.524 -1.600 -0.158 RESID 15 (I): -0.562 ----- -2.138 0.519 0.259 -0.302 RESID 16 (S): 0.242 ----- 0.106 -1.558 -0.599 -0.050 RESID 17 (P): ----- ----- 0.462 -0.420 -0.741 ----- RESID 18 (R): -0.862 ----- 0.692 -1.069 -0.996 -0.725 RESID 19 (T): 1.283 ----- -0.655 -0.675 -0.858 0.271 RESID 20 (L): -1.473 ----- 0.169 -0.484 -1.446 -0.529 RESID 21 (N): -1.339 ----- -0.132 -0.254 -0.497 0.171 RESID 22 (A): -0.938 ----- ----- -0.710 -0.736 -0.267 RESID 23 (W): ----- ----- -2.187 -1.892 ----- ----- RESID 24 (V): -1.134 ----- 0.834 0.327 -1.131 0.007 RESID 25 (K): -2.475 ----- 0.179 0.055 -0.988 0.122 RESID 26 (V): ----- ----- -0.480 -1.251 ----- ----- RESID 27 (V): 1.369 ----- 1.249 -0.928 ----- -0.089 RESID 28 (E): 1.050 ----- -0.783 -0.635 -0.587 0.595 RESID 29 (E): -1.468 ----- -0.208 0.272 -0.353 -0.051 RESID 30 (K): -3.534 ----- 0.995 0.929 1.280 -0.029 RESID 31 (A): 0.270 ----- -2.680 -1.885 -2.094 0.461 RESID 32 (F): -3.274 ----- 0.081 1.708 -1.584 -1.074 RESID 33 (S): -3.249 ----- -1.315 0.808 -1.321 -0.462 RESID 34 (P): ----- ----- 0.535 0.543 -0.839 ----- RESID 35 (E): -1.570 ----- -1.327 -0.403 -0.067 0.696 RESID 36 (V): -2.687 ----- -0.921 -1.454 -0.885 0.220 RESID 37 (I): -0.866 ----- 0.402 0.183 -1.475 -0.087 RESID 38 (P): ----- ----- 1.288 -1.073 -1.736 ----- RESID 39 (M): -0.584 ----- -1.197 0.163 -0.692 -0.556 RESID 40 (F): -0.209 ----- 1.137 -0.012 -1.174 -0.278 RESID 41 (S): -0.097 ----- -0.518 0.559 ----- 0.247 RESID 42 (A): -1.430 ----- 0.033 -0.489 -1.255 0.194 RESID 43 (L): ----- ----- -1.557 -1.158 ----- ----- RESID 44 (S): -2.577 ----- 1.420 -0.220 0.515 -0.428 RESID 45 (E): 2.968 ----- 0.429 0.127 -1.327 -0.150 RESID 46 (G): 3.671 ----- 0.598 0.183 ----- 0.661 RESID 47 (A): -4.508 ----- 1.250 0.652 -0.156 -0.061 RESID 48 (T): -6.566 ----- -0.142 -0.736 0.423 0.663 RESID 49 (P): ----- ----- -1.555 0.385 -1.930 ----- RESID 50 (Q): -0.812 ----- 1.066 0.666 0.070 0.378 RESID 51 (D): 0.234 ----- -0.859 -0.116 0.116 0.201 RESID 52 (L): 1.332 ----- 0.167 -0.498 -2.436 -0.322 RESID 53 (N): 0.840 ----- 0.670 0.163 -0.633 0.147 RESID 54 (T): 1.799 ----- 0.289 -0.078 -1.027 0.368 RESID 55 (M): 0.837 ----- 0.830 2.652 0.561 -0.101 RESID 56 (L): 0.762 ----- -0.631 -0.001 -1.079 0.483 RESID 57 (N): -1.755 ----- -1.039 -1.640 -1.033 -0.221 RESID 58 (T): -4.021 ----- -0.572 -1.815 -0.364 -0.294 RESID 59 (V): 3.986 ----- -0.129 2.830 -0.243 -0.244 RESID 60 (G): 2.192 ----- -0.745 -2.265 ----- 0.735 RESID 61 (G): 1.079 ----- -1.376 -0.952 ----- -0.038 RESID 62 (H): -2.832 ----- ----- -0.300 0.568 0.655 RESID 63 (Q): -4.148 ----- 1.086 0.428 -1.353 0.388 RESID 64 (A): 0.040 ----- 1.722 -0.025 -1.200 0.190 RESID 65 (A): 1.391 ----- 0.192 -0.409 -0.923 0.059 RESID 66 (M): -3.158 ----- 1.318 -2.010 -2.286 -0.149 RESID 67 (Q): 1.280 ----- 0.034 -0.702 -1.722 0.007 RESID 68 (M): 0.971 ----- 0.746 -1.008 -0.996 -0.148 RESID 69 (L): 3.392 ----- -0.340 0.536 -0.532 -0.106 RESID 70 (K): -0.879 ----- 0.183 -0.976 -1.515 -0.081 RESID 71 (E): 1.004 ----- -0.068 -0.211 -1.181 0.210 RESID 72 (T): 1.321 ----- -0.443 -0.229 -0.464 0.089 RESID 73 (I): 0.368 ----- -0.697 -0.158 -0.777 -0.417 RESID 74 (N): -1.709 ----- 1.449 -1.228 -1.128 -0.474 RESID 75 (E): 1.021 ----- 0.730 -0.138 -0.983 0.015 RESID 76 (E): 1.996 ----- 0.919 -0.735 -2.269 -0.045 RESID 77 (A): 3.034 ----- -0.683 -0.451 -1.335 0.327 RESID 78 (A): -0.894 ----- 1.659 -0.710 -1.466 -0.273 RESID 79 (E): 1.595 ----- 0.298 -0.407 -1.310 0.044 RESID 80 (W): 0.456 ----- 0.933 0.784 -0.765 -0.252 RESID 81 (D): 0.493 ----- 0.583 -0.023 -1.875 -0.064 RESID 82 (R): 2.059 ----- 0.001 0.624 -0.327 0.348 RESID 83 (L): 1.911 ----- -0.266 -1.406 -0.655 -0.214 RESID 84 (H): 1.796 ----- ----- -0.444 -2.334 -0.304 RESID 85 (P): ----- ----- 0.617 0.283 -1.426 ----- RESID 86 (V): -0.715 ----- 1.459 -1.214 -0.398 -0.213 RESID 87 (H): -1.327 ----- ----- -0.177 -1.686 0.133 RESID 88 (A): -0.352 ----- -0.169 -0.854 -0.770 -0.267 RESID 89 (G): 0.447 ----- -1.618 -0.198 ----- -0.298 RESID 90 (P): ----- ----- 0.739 -0.508 -1.385 ----- RESID 91 (I): 5.390 ----- -0.068 -0.301 -1.238 0.286 RESID 92 (A): 1.077 ----- -2.074 -0.845 -1.268 -0.575 RESID 93 (P): ----- ----- 0.935 -1.059 -1.229 ----- RESID 94 (G): 8.343 ----- 0.323 -0.097 ----- 0.138 RESID 95 (Q): 0.659 ----- 0.269 -0.637 -2.863 -0.106 RESID 96 (M): 0.640 ----- 0.755 -0.431 -1.423 -0.063 RESID 97 (R): -2.382 ----- -1.046 -1.540 -2.145 0.092 RESID 98 (E): -1.384 ----- -0.544 -0.928 -0.902 -0.088 RESID 99 (P): ----- ----- 1.023 0.170 ----- ----- RESID 100 (R): 1.715 ----- 0.005 -1.822 -2.098 1.157 RESID 101 (G): 8.346 ----- 0.093 0.439 ----- 2.387 RESID 102 (S): -0.893 ----- 0.871 -0.845 -1.148 0.733 RESID 103 (D): 0.017 ----- 1.790 -0.649 0.240 -0.095 RESID 104 (I): 7.058 ----- -3.806 1.260 -1.709 -0.086 RESID 105 (A): -5.833 ----- 0.270 -1.416 -1.679 -0.666 RESID 106 (G): -3.161 ----- -1.717 -1.174 ----- -0.448 RESID 107 (T): -2.151 ----- 1.415 -1.638 -0.688 0.287 RESID 108 (T): -8.013 ----- -0.168 -1.184 -0.744 -0.552 RESID 109 (S): -4.387 ----- 0.867 -3.258 1.011 -0.857 RESID 110 (T): -1.034 ----- 0.249 -1.446 0.765 0.625 RESID 111 (L): -0.670 ----- -0.448 -0.837 -1.402 0.260 RESID 112 (Q): -2.617 ----- 1.644 -0.063 -1.037 -0.647 RESID 113 (E): 1.623 ----- -1.221 -0.628 -0.817 -0.017 RESID 114 (Q): -1.251 ----- -0.450 0.064 -2.033 -0.171 RESID 115 (I): -1.637 ----- 1.393 0.124 -0.382 -0.087 RESID 116 (G): 2.992 ----- 0.338 -0.412 ----- -0.209 RESID 117 (W): -0.831 ----- -0.049 2.288 -2.316 0.306 RESID 118 (M): -1.050 ----- 0.198 0.428 0.845 0.161 RESID 119 (T): -2.912 ----- -1.435 -0.847 0.118 -0.003 RESID 120 (H): 0.616 ----- ----- -0.448 -2.734 -0.618 RESID 121 (N): 0.997 ----- -1.223 -1.875 0.841 -1.058 RESID 123 (P): ----- ----- 1.243 0.930 -0.405 ----- RESID 124 (I): 0.728 ----- 1.510 1.493 -0.813 -0.435 RESID 125 (P): ----- ----- -0.207 0.376 -2.059 ----- RESID 126 (V): -2.738 ----- -0.635 -0.240 -0.851 0.924 RESID 127 (G): -1.848 ----- -0.934 -0.498 ----- -0.702 RESID 128 (E): -0.422 ----- 0.778 -1.173 -1.044 -0.083 RESID 129 (I): 1.422 ----- -1.133 -0.135 -0.469 0.062 RESID 130 (Y): -2.272 ----- 1.166 -4.028 -1.972 -0.456 RESID 131 (K): -2.573 ----- -1.217 0.253 -1.054 0.116 RESID 132 (R): -1.093 ----- 0.178 0.107 -1.395 -0.354 RESID 133 (W): 2.682 ----- -0.563 -1.054 0.164 0.256 RESID 134 (I): -0.644 ----- -0.057 -0.840 -0.591 0.443 RESID 135 (I): 1.528 ----- 0.358 0.338 -1.087 0.550 RESID 136 (L): 1.972 ----- 1.502 0.622 -0.431 -0.093 RESID 137 (G): 1.377 ----- -0.810 -0.119 ----- 0.075 RESID 138 (L): 0.724 ----- 0.274 -0.238 -0.515 1.058 RESID 139 (N): 0.079 ----- 0.148 -0.249 0.005 0.199 RESID 140 (K): -0.411 ----- -0.272 0.176 -0.836 -0.102 RESID 141 (I): 0.287 ----- -0.131 -0.511 -0.839 -0.152 RESID 142 (V): -0.069 ----- 1.210 -0.398 -0.674 0.179 RESID 143 (R): -0.339 ----- -0.399 -0.756 -1.249 -0.389 RESID 144 (M): 2.297 ----- ----- 0.130 -1.381 0.085 RESID 150 (I): ----- ----- -1.557 -10.116 ----- ----- RESID 151 (L): 2.704 ----- 1.633 0.669 -1.711 0.125 RESID 152 (D): 0.333 ----- ----- 1.536 -3.846 -0.301 RESID 154 (R): ----- ----- 0.535 0.122 -1.453 ----- RESID 155 (Q): 1.788 ----- 2.070 -0.495 -3.032 -0.040 RESID 156 (G): 4.326 ----- -1.560 1.581 ----- 1.269 RESID 157 (P): ----- ----- -0.165 0.561 ----- ----- RESID 158 (K): -0.016 ----- -0.088 -1.513 -1.508 0.493 RESID 159 (E): 3.922 ----- -0.284 -0.426 0.750 -0.610 RESID 160 (P): ----- ----- 0.460 -0.184 -0.570 ----- RESID 161 (F): 3.414 ----- -0.098 0.109 -1.340 0.202 RESID 162 (R): -1.582 ----- 0.136 0.139 -0.034 0.479 RESID 163 (D): -1.468 ----- 0.151 -0.221 -1.265 -0.849 RESID 164 (Y): 2.407 ----- -0.891 -2.293 -0.737 -0.165 RESID 165 (V): 1.341 ----- -0.065 -0.704 -0.539 0.226 RESID 166 (D): -1.028 ----- -0.045 -0.071 0.273 -0.322 RESID 167 (R): -0.349 ----- 0.450 0.045 -0.981 -0.189 RESID 168 (F): 3.102 ----- ----- 0.056 ----- 0.380 RESID 193 (N): ----- ----- 1.121 -1.056 -2.815 ----- RESID 194 (A): 2.444 ----- -0.485 -0.668 -1.746 -0.282 RESID 195 (N): 1.692 ----- -2.342 -0.845 -2.522 0.752 RESID 196 (P): ----- ----- 0.836 0.061 -0.579 ----- RESID 197 (D): -1.432 ----- 0.571 0.292 -0.065 -0.988 RESID 198 (C): -2.890 ----- 0.342 1.605 -0.955 -0.749 RESID 199 (K): 0.849 ----- -0.243 0.787 -0.961 0.908 RESID 200 (T): -1.934 ----- 0.047 0.116 -0.438 -0.046 RESID 201 (I): 1.941 ----- 0.524 -0.241 -0.545 -0.393 RESID 202 (L): -1.513 ----- 1.599 -0.711 -0.423 -0.068 RESID 203 (K): 1.423 ----- 1.126 0.183 -1.912 -0.033 RESID 204 (A): -0.243 ----- 1.213 1.143 -1.872 -0.290 RESID 205 (L): -1.554 ----- 0.671 1.865 -1.460 0.170 RESID 206 (G): -2.460 ----- -3.303 -0.203 ----- -1.034 RESID 207 (P): ----- ----- 0.616 -0.912 -1.160 ----- RESID 208 (G): 3.309 ----- 1.036 0.455 ----- 0.394 RESID 209 (A): -2.679 ----- 0.053 -0.375 -0.617 -0.656 RESID 210 (T): -1.844 ----- -0.466 -0.997 0.064 0.365 RESID 211 (L): 1.104 ----- 0.388 -0.468 -1.148 0.252 RESID 212 (E): -2.205 ----- 0.853 0.108 -0.975 -0.228 RESID 213 (E): 0.946 ----- 1.279 -0.306 -0.799 0.156 RESID 214 (M): 1.414 ----- -0.967 0.104 -0.451 0.019 RESID 215 (M): -2.399 ----- 1.565 0.460 -0.301 0.342 RESID 216 (T): 1.866 ----- -0.220 -0.161 -0.652 0.271 RESID 217 (A): -1.176 ----- 1.166 0.072 -0.526 -0.174 RESID 218 (C): -4.595 ----- 1.728 1.652 -0.833 -0.356 RESID 219 (Q): 0.965 ----- 0.062 1.053 -0.426 0.067 RESID 220 (G): -2.793 ----- 0.501 -0.379 ----- -0.072 DATA CS_STAT_INFO N RMS: 2.421 ppm Count: 168 Average Difference: 0.072 +/- 2.427 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.004 ppm Count: 179 Average Difference: -0.083 +/- 1.004 ppm DATA CS_STAT_INFO CA RMS: 1.243 ppm Count: 188 Average Difference: 0.334 +/- 1.201 ppm DATA CS_STAT_INFO CB RMS: 1.286 ppm Count: 164 Average Difference: 0.960 +/- 0.859 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 168 Average Difference: 0.004 +/- 0.460 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 119.774 2.023 RESID 2 (I): C 175.076 175.076 175.787 -0.711 RESID 2 (I): CA 60.065 60.065 60.224 -0.159 RESID 2 (I): CB 36.922 36.922 40.820 -3.898 RESID 2 (I): H 8.833 8.833 8.118 0.715 RESID 3 (V): N 123.386 123.386 124.547 -1.161 RESID 3 (V): C 173.600 173.600 173.890 -0.290 RESID 3 (V): CA 58.889 58.889 60.015 -1.126 RESID 3 (V): CB 34.329 34.329 36.354 -2.025 RESID 3 (V): H 8.866 8.866 9.103 -0.237 RESID 4 (Q): N 122.509 122.509 121.394 1.115 RESID 4 (Q): C 176.878 176.878 175.502 1.376 RESID 4 (Q): CA 54.598 54.598 54.003 0.595 RESID 4 (Q): CB 29.830 29.830 29.422 0.409 RESID 4 (Q): H 8.295 8.295 8.449 -0.154 RESID 5 (N): N 124.919 124.919 121.081 3.838 RESID 5 (N): C 177.265 177.265 177.519 -0.254 RESID 5 (N): CA 50.735 50.735 52.898 -2.163 RESID 5 (N): CB 38.044 38.044 39.545 -1.502 RESID 5 (N): H 8.826 8.826 8.864 -0.038 RESID 6 (L): N 119.054 119.054 123.577 -4.523 RESID 6 (L): C 178.117 178.117 177.785 0.332 RESID 6 (L): CA 57.091 57.091 57.365 -0.274 RESID 6 (L): CB 40.486 40.486 41.254 -0.768 RESID 6 (L): H 8.122 8.122 8.707 -0.585 RESID 7 (Q): N 116.418 116.418 117.178 -0.760 RESID 7 (Q): C 176.219 176.219 176.346 -0.127 RESID 7 (Q): CA 55.744 55.744 55.896 -0.152 RESID 7 (Q): CB 27.704 27.704 28.881 -1.177 RESID 7 (Q): H 7.508 7.508 8.049 -0.541 RESID 8 (G): N 108.195 108.195 106.234 1.961 RESID 8 (G): C 174.173 174.173 174.010 0.163 RESID 8 (G): CA 44.989 44.989 45.133 -0.144 RESID 8 (G): H 8.030 8.030 7.582 0.448 RESID 9 (Q): N 120.479 120.479 119.362 1.117 RESID 9 (Q): C 175.131 175.131 175.530 -0.399 RESID 9 (Q): CA 53.889 53.889 55.196 -1.307 RESID 9 (Q): CB 28.735 28.735 29.250 -0.515 RESID 9 (Q): H 7.856 7.856 8.032 -0.176 RESID 10 (M): N 121.290 121.290 123.015 -1.725 RESID 10 (M): C 175.928 175.928 176.053 -0.125 RESID 10 (M): CA 53.759 53.759 54.417 -0.658 RESID 10 (M): CB 30.347 30.347 31.162 -0.815 RESID 10 (M): H 8.403 8.403 8.601 -0.198 RESID 11 (V): N 120.364 120.364 122.928 -2.564 RESID 11 (V): C 174.208 174.208 174.529 -0.321 RESID 11 (V): CA 59.235 59.235 60.012 -0.777 RESID 11 (V): CB 34.606 34.606 35.711 -1.105 RESID 11 (V): H 9.036 9.036 9.053 -0.017 RESID 12 (H): N 121.877 121.877 122.000 -0.123 RESID 12 (H): CA 56.827 56.827 55.250 1.577 RESID 12 (H): CB 31.713 31.713 31.177 0.536 RESID 12 (H): H 8.642 8.642 8.542 0.100 RESID 13 (Q): N 126.102 126.102 127.122 -1.020 RESID 13 (Q): C 173.703 173.703 173.900 -0.197 RESID 13 (Q): CA 53.626 53.626 54.208 -0.582 RESID 13 (Q): CB 31.524 31.524 30.922 0.602 RESID 13 (Q): H 7.905 7.905 7.764 0.141 RESID 14 (A): N 125.798 125.798 126.978 -1.180 RESID 14 (A): C 178.115 178.115 177.982 0.133 RESID 14 (A): CA 51.739 51.739 52.052 -0.313 RESID 14 (A): CB 18.009 18.009 19.669 -1.660 RESID 14 (A): H 8.248 8.248 8.210 0.038 RESID 15 (I): N 121.853 121.853 118.453 3.400 RESID 15 (I): C 174.670 174.670 176.023 -1.353 RESID 15 (I): CA 61.604 61.604 61.495 0.109 RESID 15 (I): CB 37.613 37.613 38.087 -0.474 RESID 15 (I): H 8.207 8.207 8.378 -0.171 RESID 16 (S): N 123.681 123.681 122.316 1.365 RESID 16 (S): C 174.298 174.298 174.492 -0.194 RESID 16 (S): CA 55.823 55.823 57.157 -1.334 RESID 16 (S): CB 63.057 63.057 63.456 -0.399 RESID 16 (S): H 8.391 8.391 8.414 -0.023 RESID 17 (P): C 178.827 178.827 177.995 0.832 RESID 17 (P): CA 65.038 65.038 65.316 -0.278 RESID 17 (P): CB 31.142 31.142 31.759 -0.617 RESID 18 (R): N 116.467 116.467 116.235 0.232 RESID 18 (R): C 179.351 179.351 178.091 1.260 RESID 18 (R): CA 58.853 58.853 59.421 -0.568 RESID 18 (R): CB 28.926 28.926 29.181 -0.255 RESID 18 (R): H 7.914 7.914 8.567 -0.653 RESID 19 (T): N 119.838 119.838 118.139 1.699 RESID 19 (T): C 175.796 175.796 176.472 -0.676 RESID 19 (T): CA 65.919 65.919 66.537 -0.618 RESID 19 (T): CB 67.762 67.762 68.452 -0.690 RESID 19 (T): H 7.620 7.620 7.284 0.336 RESID 20 (L): N 121.383 121.383 122.956 -1.573 RESID 20 (L): C 178.591 178.591 178.628 -0.037 RESID 20 (L): CA 57.802 57.802 58.257 -0.455 RESID 20 (L): CB 40.426 40.426 42.000 -1.574 RESID 20 (L): H 7.963 7.963 8.576 -0.613 RESID 21 (N): N 116.284 116.284 117.566 -1.282 RESID 21 (N): C 177.526 177.526 177.507 0.019 RESID 21 (N): CA 55.679 55.679 56.273 -0.594 RESID 21 (N): CB 37.657 37.657 38.364 -0.707 RESID 21 (N): H 8.518 8.518 8.344 0.174 RESID 22 (A): N 122.464 122.464 123.364 -0.900 RESID 22 (A): CA 54.486 54.486 55.141 -0.655 RESID 22 (A): CB 17.409 17.409 18.087 -0.678 RESID 22 (A): H 7.686 7.686 7.977 -0.291 RESID 23 (W): C 175.906 175.906 178.108 -2.202 RESID 23 (W): CA 58.118 58.118 60.139 -2.021 RESID 24 (V): N 118.364 118.364 118.472 -0.108 RESID 24 (V): C 178.306 178.306 177.791 0.515 RESID 24 (V): CA 66.121 66.121 65.975 0.146 RESID 24 (V): CB 30.675 30.675 31.094 -0.419 RESID 24 (V): H 8.211 8.211 8.038 0.173 RESID 25 (K): N 118.058 118.058 121.281 -3.223 RESID 25 (K): C 178.704 178.704 178.577 0.127 RESID 25 (K): CA 58.386 58.386 59.488 -1.102 RESID 25 (K): CB 30.792 30.792 32.382 -1.590 RESID 25 (K): H 7.664 7.664 7.535 0.129 RESID 26 (V): C 177.469 177.469 178.032 -0.563 RESID 26 (V): CA 65.601 65.601 66.752 -1.151 RESID 27 (V): N 120.450 120.450 119.393 1.057 RESID 27 (V): C 179.017 179.017 177.652 1.365 RESID 27 (V): CA 65.332 65.332 66.294 -0.962 RESID 27 (V): H 7.267 7.267 7.382 -0.115 RESID 28 (E): N 120.013 120.013 118.746 1.267 RESID 28 (E): C 178.548 178.548 179.150 -0.602 RESID 28 (E): CA 58.829 58.829 59.037 -0.208 RESID 28 (E): CB 28.996 28.996 29.414 -0.418 RESID 28 (E): H 8.152 8.152 7.499 0.653 RESID 29 (E): N 116.341 116.341 118.445 -2.104 RESID 29 (E): C 178.425 178.425 178.762 -0.337 RESID 29 (E): CA 58.074 58.074 58.059 0.015 RESID 29 (E): CB 29.963 29.963 30.207 -0.244 RESID 29 (E): H 8.016 8.016 8.093 -0.077 RESID 30 (K): N 115.917 115.917 119.769 -3.852 RESID 30 (K): C 176.723 176.723 175.624 1.099 RESID 30 (K): CA 54.979 54.979 53.992 0.987 RESID 30 (K): CB 31.428 31.428 30.024 1.404 RESID 30 (K): H 8.305 8.305 8.297 0.008 RESID 31 (A): N 123.568 123.568 123.335 0.233 RESID 31 (A): C 174.002 174.002 176.652 -2.650 RESID 31 (A): CA 52.659 52.659 54.372 -1.713 RESID 31 (A): CB 16.561 16.561 18.396 -1.835 RESID 31 (A): H 7.776 7.776 7.250 0.526 RESID 32 (F): N 113.734 113.734 117.323 -3.589 RESID 32 (F): C 174.655 174.655 174.653 0.002 RESID 32 (F): CA 57.609 57.609 55.784 1.825 RESID 32 (F): CB 36.684 36.684 37.994 -1.310 RESID 32 (F): H 7.165 7.165 8.017 -0.852 RESID 33 (S): N 114.771 114.771 118.796 -4.025 RESID 33 (S): C 173.330 173.330 174.323 -0.993 RESID 33 (S): CA 56.575 56.575 58.305 -1.730 RESID 33 (S): CB 62.710 62.710 63.189 -0.479 RESID 33 (S): H 7.103 7.103 7.458 -0.355 RESID 34 (P): C 178.587 178.587 178.430 0.157 RESID 34 (P): CA 65.758 65.758 65.504 0.254 RESID 34 (P): CB 30.853 30.853 31.817 -0.964 RESID 35 (E): N 116.146 116.146 117.119 -0.973 RESID 35 (E): C 177.344 177.344 178.487 -1.143 RESID 35 (E): CA 58.325 58.325 58.947 -0.622 RESID 35 (E): CB 28.896 28.896 28.958 -0.062 RESID 35 (E): H 8.524 8.524 8.710 -0.186 RESID 36 (V): N 117.234 117.234 119.832 -2.598 RESID 36 (V): C 176.812 176.812 177.108 -0.296 RESID 36 (V): CA 64.662 64.662 65.852 -1.190 RESID 36 (V): CB 30.815 30.815 31.908 -1.093 RESID 36 (V): H 8.182 8.182 7.913 0.269 RESID 37 (I): N 119.576 119.576 120.625 -1.049 RESID 37 (I): C 175.364 175.364 174.899 0.465 RESID 37 (I): CA 67.294 67.294 67.163 0.131 RESID 37 (I): CB 34.073 34.073 35.538 -1.466 RESID 37 (I): H 7.438 7.438 7.579 -0.141 RESID 38 (P): C 180.208 180.208 178.883 1.325 RESID 38 (P): CA 64.949 64.949 66.052 -1.103 RESID 38 (P): CB 29.647 29.647 31.418 -1.771 RESID 39 (M): N 116.366 116.366 117.291 -0.925 RESID 39 (M): C 177.328 177.328 178.343 -1.015 RESID 39 (M): CA 57.774 57.774 58.120 -0.346 RESID 39 (M): CB 31.107 31.107 32.107 -1.000 RESID 39 (M): H 7.018 7.018 7.599 -0.581 RESID 40 (F): N 120.980 120.980 120.838 0.142 RESID 40 (F): C 178.739 178.739 177.410 1.329 RESID 40 (F): CA 61.458 61.458 61.584 -0.126 RESID 40 (F): CB 37.615 37.615 38.851 -1.236 RESID 40 (F): H 8.748 8.748 8.907 -0.159 RESID 41 (S): N 114.837 114.837 114.843 -0.006 RESID 41 (S): C 175.784 175.784 175.677 0.107 RESID 41 (S): CA 61.979 61.979 61.045 0.933 RESID 41 (S): H 8.327 8.327 8.115 0.212 RESID 42 (A): N 122.409 122.409 122.919 -0.510 RESID 42 (A): C 180.423 180.423 180.406 0.017 RESID 42 (A): CA 54.191 54.191 54.624 -0.433 RESID 42 (A): CB 17.418 17.418 18.814 -1.396 RESID 42 (A): H 7.703 7.703 7.448 0.255 RESID 43 (L): C 176.663 176.663 178.380 -1.717 RESID 43 (L): CA 55.701 55.701 56.940 -1.238 RESID 44 (S): N 109.630 109.630 113.109 -3.479 RESID 44 (S): C 174.789 174.789 173.531 1.258 RESID 44 (S): CA 57.060 57.060 58.223 -1.163 RESID 44 (S): CB 62.801 62.801 62.654 0.147 RESID 44 (S): H 7.083 7.083 7.507 -0.424 RESID 45 (E): N 125.573 125.573 121.660 3.913 RESID 45 (E): C 178.209 178.209 177.380 0.829 RESID 45 (E): CA 57.828 57.828 57.882 -0.054 RESID 45 (E): CB 28.286 28.286 29.531 -1.245 RESID 45 (E): H 7.005 7.005 6.983 0.022 RESID 46 (G): N 115.883 115.883 110.421 5.462 RESID 46 (G): C 174.335 174.335 174.161 0.174 RESID 46 (G): CA 45.438 45.438 45.135 0.303 RESID 46 (G): H 9.218 9.218 8.465 0.753 RESID 47 (A): N 120.289 120.289 124.746 -4.457 RESID 47 (A): C 178.457 178.457 177.057 1.400 RESID 47 (A): CA 52.699 52.699 52.092 0.607 RESID 47 (A): CB 19.300 19.300 19.543 -0.243 RESID 47 (A): H 7.425 7.425 7.473 -0.048 RESID 48 (T): N 109.456 109.456 116.277 -6.821 RESID 48 (T): C 174.625 174.625 174.526 0.099 RESID 48 (T): CA 59.497 59.497 60.289 -0.792 RESID 48 (T): CB 68.913 68.913 68.420 0.493 RESID 48 (T): H 8.714 8.714 8.170 0.544 RESID 49 (P): C 176.943 176.943 178.279 -1.336 RESID 49 (P): CA 66.751 66.751 66.327 0.424 RESID 49 (P): CB 29.736 29.736 31.577 -1.841 RESID 50 (Q): N 116.430 116.430 117.434 -1.004 RESID 50 (Q): C 178.919 178.919 177.764 1.155 RESID 50 (Q): CA 59.693 59.693 58.946 0.747 RESID 50 (Q): CB 28.084 28.084 27.907 0.177 RESID 50 (Q): H 8.343 8.343 7.924 0.419 RESID 51 (D): N 120.777 120.777 120.611 0.166 RESID 51 (D): C 178.224 178.224 179.095 -0.871 RESID 51 (D): CA 57.243 57.243 57.318 -0.075 RESID 51 (D): CB 40.659 40.659 40.464 0.195 RESID 51 (D): H 7.911 7.911 7.681 0.230 RESID 52 (L): N 120.348 120.348 119.505 0.843 RESID 52 (L): C 178.982 178.982 179.062 -0.080 RESID 52 (L): CA 57.719 57.719 58.186 -0.467 RESID 52 (L): CB 39.370 39.370 41.788 -2.418 RESID 52 (L): H 8.047 8.047 8.316 -0.269 RESID 53 (N): N 118.184 118.184 116.714 1.470 RESID 53 (N): C 178.149 178.149 177.529 0.620 RESID 53 (N): CA 56.040 56.040 56.186 -0.146 RESID 53 (N): CB 36.716 36.716 38.611 -1.895 RESID 53 (N): H 8.598 8.598 8.369 0.229 RESID 54 (T): N 120.221 120.221 117.919 2.302 RESID 54 (T): C 177.093 177.093 176.857 0.236 RESID 54 (T): CA 66.747 66.747 66.756 -0.009 RESID 54 (T): CB 67.605 67.605 68.606 -1.001 RESID 54 (T): H 8.376 8.376 8.032 0.344 RESID 55 (M): N 120.351 120.351 119.806 0.545 RESID 55 (M): C 179.471 179.471 179.316 0.155 RESID 55 (M): CA 59.922 59.922 57.581 2.341 RESID 55 (M): CB 32.091 32.091 31.624 0.467 RESID 55 (M): H 7.899 7.899 8.020 -0.120 RESID 56 (L): N 121.056 121.056 119.541 1.515 RESID 56 (L): C 178.977 178.977 179.755 -0.778 RESID 56 (L): CA 57.792 57.792 57.656 0.136 RESID 56 (L): CB 40.223 40.223 41.377 -1.154 RESID 56 (L): H 8.531 8.531 8.120 0.411 RESID 57 (N): N 116.462 116.462 117.980 -1.518 RESID 57 (N): C 177.102 177.102 177.739 -0.637 RESID 57 (N): CA 54.773 54.773 55.938 -1.165 RESID 57 (N): CB 37.592 37.592 38.730 -1.138 RESID 57 (N): H 8.376 8.376 8.619 -0.243 RESID 58 (T): N 111.759 111.759 112.934 -1.175 RESID 58 (T): C 174.958 174.958 175.889 -0.931 RESID 58 (T): CA 63.640 63.640 65.037 -1.397 RESID 58 (T): CB 69.069 69.069 69.427 -0.358 RESID 58 (T): H 7.485 7.485 7.773 -0.288 RESID 59 (V): N 120.111 120.111 116.320 3.791 RESID 59 (V): C 175.994 175.994 176.132 -0.138 RESID 59 (V): CA 62.564 62.564 59.695 2.869 RESID 59 (V): CB 30.523 30.523 31.169 -0.646 RESID 59 (V): H 7.304 7.304 7.571 -0.267 RESID 60 (G): N 113.268 113.268 111.102 2.166 RESID 60 (G): C 174.472 174.472 175.243 -0.771 RESID 60 (G): CA 44.892 44.892 47.178 -2.286 RESID 60 (G): H 8.192 8.192 7.469 0.723 RESID 61 (G): N 108.982 108.982 107.970 1.012 RESID 61 (G): C 173.931 173.931 175.359 -1.428 RESID 61 (G): CA 44.891 44.891 45.858 -0.967 RESID 61 (G): H 8.208 8.208 8.264 -0.056 RESID 62 (H): N 119.366 119.366 122.122 -2.756 RESID 62 (H): CA 55.375 55.375 55.604 -0.229 RESID 62 (H): CB 28.338 28.338 27.939 0.399 RESID 62 (H): H 8.250 8.250 7.591 0.659 RESID 63 (Q): N 120.109 120.109 125.540 -5.431 RESID 63 (Q): C 178.616 178.616 177.052 1.564 RESID 63 (Q): CA 60.120 60.120 59.762 0.358 RESID 63 (Q): CB 27.520 27.520 28.940 -1.420 RESID 63 (Q): H 8.314 8.314 7.935 0.379 RESID 64 (A): N 122.074 122.074 121.942 0.132 RESID 64 (A): C 180.645 180.645 179.079 1.566 RESID 64 (A): CA 54.781 54.781 54.772 0.009 RESID 64 (A): CB 16.830 16.830 17.980 -1.150 RESID 64 (A): H 8.641 8.641 8.481 0.160 RESID 65 (A): N 122.037 122.037 120.458 1.579 RESID 65 (A): C 179.165 179.165 178.913 0.252 RESID 65 (A): CA 54.300 54.300 54.805 -0.505 RESID 65 (A): CB 17.403 17.403 18.386 -0.983 RESID 65 (A): H 7.947 7.947 7.991 -0.044 RESID 66 (M): N 115.905 115.905 118.871 -2.966 RESID 66 (M): C 179.427 179.427 178.356 1.071 RESID 66 (M): CA 56.210 56.210 58.416 -2.206 RESID 66 (M): CB 29.680 29.680 32.037 -2.357 RESID 66 (M): H 8.328 8.328 8.542 -0.214 RESID 67 (Q): N 120.620 120.620 118.671 1.949 RESID 67 (Q): C 178.381 178.381 178.688 -0.307 RESID 67 (Q): CA 58.494 58.494 58.874 -0.380 RESID 67 (Q): CB 26.902 26.902 28.570 -1.669 RESID 67 (Q): H 8.177 8.177 8.224 -0.047 RESID 68 (M): N 119.708 119.708 118.870 0.838 RESID 68 (M): C 179.669 179.669 178.782 0.887 RESID 68 (M): CA 58.422 58.422 57.734 0.688 RESID 68 (M): CB 31.717 31.717 31.902 -0.185 RESID 68 (M): H 7.565 7.565 7.760 -0.195 RESID 69 (L): N 123.233 123.233 120.179 3.054 RESID 69 (L): C 178.454 178.454 179.089 -0.635 RESID 69 (L): CA 58.509 58.509 58.145 0.364 RESID 69 (L): CB 40.712 40.712 41.136 -0.424 RESID 69 (L): H 8.292 8.292 8.518 -0.226 RESID 70 (K): N 119.545 119.545 119.406 0.139 RESID 70 (K): C 178.891 178.891 178.922 -0.031 RESID 70 (K): CA 59.369 59.369 60.567 -1.198 RESID 70 (K): CB 30.800 30.800 32.099 -1.299 RESID 70 (K): H 8.309 8.309 8.358 -0.049 RESID 71 (E): N 119.052 119.052 118.355 0.697 RESID 71 (E): C 179.463 179.463 179.203 0.260 RESID 71 (E): CA 59.085 59.085 59.384 -0.299 RESID 71 (E): CB 28.395 28.395 29.378 -0.983 RESID 71 (E): H 8.167 8.167 7.874 0.293 RESID 72 (T): N 117.959 117.959 117.158 0.801 RESID 72 (T): C 175.916 175.916 176.847 -0.931 RESID 72 (T): CA 66.929 66.929 67.164 -0.235 RESID 72 (T): CB 68.245 68.245 68.602 -0.357 RESID 72 (T): H 7.798 7.798 7.733 0.065 RESID 73 (I): N 122.304 122.304 122.066 0.238 RESID 73 (I): C 176.862 176.862 177.648 -0.786 RESID 73 (I): CA 65.578 65.578 65.781 -0.203 RESID 73 (I): CB 37.005 37.005 37.883 -0.878 RESID 73 (I): H 8.264 8.264 8.636 -0.372 RESID 74 (N): N 116.969 116.969 117.781 -0.812 RESID 74 (N): C 178.642 178.642 177.448 1.194 RESID 74 (N): CA 55.608 55.608 56.561 -0.953 RESID 74 (N): CB 36.993 36.993 38.386 -1.393 RESID 74 (N): H 8.168 8.168 8.526 -0.358 RESID 75 (E): N 122.119 122.119 120.516 1.603 RESID 75 (E): C 179.549 179.549 178.716 0.833 RESID 75 (E): CA 58.922 58.922 59.096 -0.174 RESID 75 (E): CB 28.408 28.408 29.250 -0.842 RESID 75 (E): H 7.917 7.917 7.863 0.054 RESID 76 (E): N 120.864 120.864 119.164 1.700 RESID 76 (E): C 179.419 179.419 178.392 1.027 RESID 76 (E): CA 57.666 57.666 58.514 -0.848 RESID 76 (E): CB 26.090 26.090 28.841 -2.751 RESID 76 (E): H 8.093 8.093 8.105 -0.012 RESID 77 (A): N 124.313 124.313 121.055 3.258 RESID 77 (A): C 178.886 178.886 179.158 -0.272 RESID 77 (A): CA 54.409 54.409 54.996 -0.587 RESID 77 (A): CB 16.646 16.646 18.184 -1.538 RESID 77 (A): H 8.252 8.252 7.983 0.269 RESID 78 (A): N 119.677 119.677 120.613 -0.936 RESID 78 (A): C 181.363 181.363 179.413 1.950 RESID 78 (A): CA 54.216 54.216 54.691 -0.475 RESID 78 (A): CB 16.780 16.780 18.299 -1.519 RESID 78 (A): H 7.448 7.448 7.699 -0.251 RESID 79 (E): N 121.439 121.439 119.772 1.667 RESID 79 (E): C 178.435 178.435 178.045 0.390 RESID 79 (E): CA 58.108 58.108 58.608 -0.500 RESID 79 (E): CB 28.086 28.086 29.438 -1.352 RESID 79 (E): H 7.703 7.703 7.654 0.049 RESID 80 (W): N 121.542 121.542 121.635 -0.093 RESID 80 (W): C 179.638 179.638 177.578 2.060 RESID 80 (W): CA 61.332 61.332 60.901 0.431 RESID 80 (W): CB 28.839 28.839 29.498 -0.659 RESID 80 (W): H 8.403 8.403 8.661 -0.258 RESID 81 (D): N 120.032 120.032 118.064 1.968 RESID 81 (D): C 178.560 178.560 179.257 -0.697 RESID 81 (D): CA 57.136 57.136 57.101 0.035 RESID 81 (D): CB 38.998 38.998 39.953 -0.955 RESID 81 (D): H 8.160 8.160 8.204 -0.044 RESID 82 (R): N 121.010 121.010 120.017 0.993 RESID 82 (R): C 178.218 178.218 178.037 0.181 RESID 82 (R): CA 58.773 58.773 58.159 0.614 RESID 82 (R): CB 29.634 29.634 29.997 -0.363 RESID 82 (R): H 7.773 7.773 7.425 0.348 RESID 83 (L): N 117.073 117.073 116.889 0.184 RESID 83 (L): C 176.303 176.303 177.315 -1.012 RESID 83 (L): CA 54.728 54.728 56.181 -1.453 RESID 83 (L): CB 41.595 41.595 42.414 -0.819 RESID 83 (L): H 7.524 7.524 7.910 -0.386 RESID 84 (H): N 117.332 117.332 114.601 2.731 RESID 84 (H): CA 52.667 52.667 52.713 -0.046 RESID 84 (H): CB 26.492 26.492 28.542 -2.050 RESID 84 (H): H 7.605 7.605 7.934 -0.329 RESID 85 (P): C 177.121 177.121 177.075 0.046 RESID 85 (P): CA 62.693 62.693 62.648 0.045 RESID 85 (P): CB 30.970 30.970 32.420 -1.450 RESID 86 (V): N 121.026 121.026 122.272 -1.246 RESID 86 (V): C 176.285 176.285 175.746 0.539 RESID 86 (V): CA 61.702 61.702 63.146 -1.444 RESID 86 (V): CB 31.980 31.980 32.707 -0.727 RESID 86 (V): H 8.128 8.128 8.240 -0.112 RESID 87 (H): N 125.331 125.331 126.160 -0.829 RESID 87 (H): CA 55.413 55.413 55.349 0.064 RESID 87 (H): CB 29.192 29.192 31.471 -2.280 RESID 87 (H): H 8.764 8.764 8.464 0.300 RESID 88 (A): N 127.669 127.669 129.328 -1.659 RESID 88 (A): C 177.486 177.486 177.630 -0.144 RESID 88 (A): CA 51.838 51.838 52.259 -0.421 RESID 88 (A): CB 18.382 18.382 19.041 -0.659 RESID 88 (A): H 8.390 8.390 8.424 -0.034 RESID 89 (G): N 109.329 109.329 107.664 1.665 RESID 89 (G): C 171.236 171.236 172.656 -1.420 RESID 89 (G): CA 43.948 43.948 44.346 -0.398 RESID 89 (G): H 7.941 7.941 7.038 0.903 RESID 90 (P): C 176.958 176.958 176.140 0.818 RESID 90 (P): CA 62.511 62.511 62.788 -0.277 RESID 90 (P): CB 31.228 31.228 32.439 -1.211 RESID 91 (I): N 122.182 122.182 117.139 5.043 RESID 91 (I): C 175.783 175.783 175.746 0.037 RESID 91 (I): CA 59.715 59.715 60.176 -0.461 RESID 91 (I): CB 37.690 37.690 38.672 -0.982 RESID 91 (I): H 8.241 8.241 7.984 0.257 RESID 92 (A): N 130.752 130.752 129.958 0.794 RESID 92 (A): C 175.049 175.049 177.329 -2.280 RESID 92 (A): CA 50.053 50.053 50.626 -0.573 RESID 92 (A): CB 17.025 17.025 18.248 -1.223 RESID 92 (A): H 8.263 8.263 8.479 -0.216 RESID 93 (P): C 178.175 178.175 177.187 0.988 RESID 93 (P): CA 63.531 63.531 64.450 -0.919 RESID 93 (P): CB 30.598 30.598 31.847 -1.249 RESID 94 (G): N 112.274 112.274 104.208 8.066 RESID 94 (G): C 174.269 174.269 173.615 0.654 RESID 94 (G): CA 44.950 44.950 44.742 0.208 RESID 94 (G): H 8.613 8.613 8.076 0.537 RESID 95 (Q): N 120.049 120.049 119.296 0.753 RESID 95 (Q): C 175.195 175.195 174.707 0.488 RESID 95 (Q): CA 54.181 54.181 54.681 -0.499 RESID 95 (Q): CB 28.964 28.964 31.170 -2.206 RESID 95 (Q): H 7.788 7.788 7.859 -0.071 RESID 96 (M): N 121.542 121.542 119.438 2.104 RESID 96 (M): C 176.075 176.075 175.592 0.483 RESID 96 (M): CA 54.302 54.302 53.507 0.795 RESID 96 (M): CB 33.487 33.487 34.661 -1.174 RESID 96 (M): H 8.414 8.414 8.237 0.177 RESID 97 (R): N 123.895 123.895 121.648 2.247 RESID 97 (R): C 174.886 174.886 176.227 -1.341 RESID 97 (R): CA 54.851 54.851 56.367 -1.516 RESID 97 (R): CB 29.102 29.102 30.563 -1.461 RESID 97 (R): H 8.668 8.668 8.463 0.205 RESID 98 (E): N 123.454 123.454 123.127 0.327 RESID 98 (E): C 174.698 174.698 175.660 -0.962 RESID 98 (E): CA 53.934 53.934 54.693 -0.759 RESID 98 (E): CB 28.870 28.870 29.458 -0.588 RESID 98 (E): H 8.640 8.640 8.857 -0.217 RESID 99 (P): C 177.310 177.310 176.723 0.587 RESID 99 (P): CA 62.255 62.255 61.982 0.273 RESID 100 (R): N 122.249 122.249 121.111 1.138 RESID 100 (R): C 178.541 178.541 178.509 0.032 RESID 100 (R): CA 52.791 52.791 53.849 -1.058 RESID 100 (R): CB 29.651 29.651 31.237 -1.586 RESID 100 (R): H 9.705 9.705 8.401 1.304 RESID 101 (G): N 117.171 117.171 108.556 8.615 RESID 101 (G): C 176.082 176.082 175.778 0.304 RESID 101 (G): CA 47.978 47.978 47.633 0.345 RESID 101 (G): H 11.576 11.576 9.216 2.360 RESID 102 (S): N 115.107 115.107 115.016 0.091 RESID 102 (S): C 176.928 176.928 176.504 0.424 RESID 102 (S): CA 60.505 60.505 60.865 -0.360 RESID 102 (S): CB 61.273 61.273 62.543 -1.270 RESID 102 (S): H 9.200 9.200 8.482 0.718 RESID 103 (D): N 123.327 123.327 123.295 0.032 RESID 103 (D): C 179.792 179.792 177.867 1.925 RESID 103 (D): CA 56.436 56.436 56.987 -0.551 RESID 103 (D): CB 40.660 40.660 40.441 0.219 RESID 103 (D): H 7.313 7.313 7.386 -0.073 RESID 104 (I): N 126.089 126.089 118.980 7.109 RESID 104 (I): C 172.708 172.708 176.492 -3.784 RESID 104 (I): CA 65.268 65.268 63.994 1.274 RESID 104 (I): CB 35.733 35.733 37.433 -1.700 RESID 104 (I): H 7.376 7.376 7.430 -0.054 RESID 105 (A): N 112.574 112.574 118.121 -5.547 RESID 105 (A): C 177.245 177.245 177.439 -0.194 RESID 105 (A): CA 50.158 50.158 51.745 -1.587 RESID 105 (A): CB 17.583 17.583 19.179 -1.596 RESID 105 (A): H 6.905 6.905 7.565 -0.660 RESID 106 (G): N 102.545 102.545 106.376 -3.831 RESID 106 (G): C 173.806 173.806 175.588 -1.782 RESID 106 (G): CA 44.935 44.935 46.045 -1.110 RESID 106 (G): H 6.901 6.901 7.334 -0.433 RESID 107 (T): N 113.545 113.545 115.458 -1.913 RESID 107 (T): C 176.994 176.994 175.845 1.149 RESID 107 (T): CA 63.491 63.491 64.918 -1.427 RESID 107 (T): CB 68.163 68.163 69.010 -0.847 RESID 107 (T): H 8.167 8.167 7.950 0.217 RESID 108 (T): N 106.587 106.587 112.476 -5.889 RESID 108 (T): C 173.286 173.286 174.269 -0.983 RESID 108 (T): CA 60.644 60.644 61.524 -0.880 RESID 108 (T): CB 68.841 68.841 69.690 -0.849 RESID 108 (T): H 7.078 7.078 7.588 -0.510 RESID 109 (S): N 112.545 112.545 117.178 -4.633 RESID 109 (S): C 174.072 174.072 173.679 0.393 RESID 109 (S): CA 53.759 53.759 57.069 -3.310 RESID 109 (S): CB 65.925 65.925 66.769 -0.844 RESID 109 (S): H 7.063 7.063 7.736 -0.673 RESID 110 (T): N 113.000 113.000 113.978 -0.978 RESID 110 (T): C 175.876 175.876 175.713 0.163 RESID 110 (T): CA 59.109 59.109 60.124 -1.015 RESID 110 (T): CB 70.769 70.769 70.375 0.394 RESID 110 (T): H 8.787 8.787 8.715 0.072 RESID 111 (L): N 122.955 122.955 123.444 -0.489 RESID 111 (L): C 178.190 178.190 178.470 -0.280 RESID 111 (L): CA 57.509 57.509 57.953 -0.445 RESID 111 (L): CB 39.984 39.984 41.206 -1.222 RESID 111 (L): H 8.744 8.744 8.644 0.100 RESID 112 (Q): N 116.038 116.038 117.940 -1.902 RESID 112 (Q): C 179.694 179.694 178.443 1.251 RESID 112 (Q): CA 59.104 59.104 59.516 -0.412 RESID 112 (Q): CB 26.831 26.831 28.182 -1.351 RESID 112 (Q): H 8.087 8.087 8.853 -0.766 RESID 113 (E): N 121.141 121.141 119.744 1.397 RESID 113 (E): C 177.739 177.739 178.968 -1.229 RESID 113 (E): CA 58.363 58.363 59.119 -0.756 RESID 113 (E): CB 28.268 28.268 29.178 -0.910 RESID 113 (E): H 7.597 7.597 7.605 -0.008 RESID 114 (Q): N 118.191 118.191 119.312 -1.121 RESID 114 (Q): C 178.242 178.242 178.460 -0.218 RESID 114 (Q): CA 59.584 59.584 59.431 0.153 RESID 114 (Q): CB 26.944 26.944 28.840 -1.896 RESID 114 (Q): H 7.939 7.939 8.156 -0.217 RESID 115 (I): N 118.450 118.450 119.646 -1.196 RESID 115 (I): C 179.560 179.560 178.471 1.089 RESID 115 (I): CA 65.128 65.128 63.654 1.474 RESID 115 (I): CB 37.374 37.374 36.737 0.637 RESID 115 (I): H 8.568 8.568 8.636 -0.068 RESID 116 (G): N 111.333 111.333 108.399 2.934 RESID 116 (G): C 176.068 176.068 175.356 0.712 RESID 116 (G): CA 46.753 46.753 46.982 -0.229 RESID 116 (G): H 8.096 8.096 8.196 -0.100 RESID 117 (W): N 121.898 121.898 120.924 0.974 RESID 117 (W): C 178.922 178.922 178.614 0.308 RESID 117 (W): CA 61.621 61.621 58.855 2.766 RESID 117 (W): CB 26.857 26.857 29.410 -2.553 RESID 117 (W): H 8.209 8.209 7.797 0.412 RESID 118 (M): N 116.542 116.542 117.705 -1.163 RESID 118 (M): C 177.388 177.388 177.381 0.007 RESID 118 (M): CA 59.236 59.236 57.922 1.314 RESID 118 (M): CB 33.926 33.926 32.701 1.225 RESID 118 (M): H 8.444 8.444 8.378 0.066 RESID 119 (T): N 105.059 105.059 108.919 -3.860 RESID 119 (T): C 173.698 173.698 174.589 -0.891 RESID 119 (T): CA 60.733 60.733 61.767 -1.034 RESID 119 (T): CB 69.513 69.513 69.396 0.117 RESID 119 (T): H 7.846 7.846 7.806 0.040 RESID 120 (H): N 123.771 123.771 123.880 -0.109 RESID 120 (H): CA 56.833 56.833 57.064 -0.231 RESID 120 (H): CB 28.064 28.064 30.922 -2.857 RESID 120 (H): H 7.164 7.164 7.755 -0.591 RESID 121 (N): N 119.903 119.903 119.460 0.443 RESID 121 (N): C 172.676 172.676 173.333 -0.657 RESID 121 (N): CA 48.856 48.856 50.201 -1.345 RESID 121 (N): CB 39.097 39.097 37.886 1.211 RESID 121 (N): H 7.343 7.343 7.420 -0.077 RESID 123 (P): C 177.534 177.534 176.355 1.179 RESID 123 (P): CA 63.741 63.741 62.837 0.904 RESID 123 (P): CB 31.775 31.775 32.179 -0.404 RESID 124 (I): N 122.849 122.849 122.100 0.749 RESID 124 (I): C 176.283 176.283 174.789 1.494 RESID 124 (I): CA 58.730 58.730 57.257 1.474 RESID 124 (I): CB 37.233 37.233 38.091 -0.858 RESID 124 (I): H 8.169 8.169 8.645 -0.476 RESID 125 (P): C 176.868 176.868 178.047 -1.179 RESID 125 (P): CA 62.385 62.385 62.206 0.178 RESID 125 (P): CB 27.782 27.782 29.520 -1.738 RESID 126 (V): N 116.294 116.294 117.093 -0.799 RESID 126 (V): C 176.590 176.590 176.950 -0.360 RESID 126 (V): CA 65.363 65.363 65.620 -0.257 RESID 126 (V): CB 29.835 29.835 30.897 -1.062 RESID 126 (V): H 8.970 8.970 8.139 0.831 RESID 127 (G): N 106.447 106.447 108.502 -2.055 RESID 127 (G): C 174.703 174.703 175.486 -0.783 RESID 127 (G): CA 46.749 46.749 47.263 -0.514 RESID 127 (G): H 7.652 7.652 8.340 -0.688 RESID 128 (E): N 121.623 121.623 122.149 -0.526 RESID 128 (E): C 179.564 179.564 178.966 0.598 RESID 128 (E): CA 57.803 57.803 59.146 -1.343 RESID 128 (E): CB 28.431 28.431 29.441 -1.010 RESID 128 (E): H 7.487 7.487 7.522 -0.035 RESID 129 (I): N 121.512 121.512 120.346 1.166 RESID 129 (I): C 176.160 176.160 177.252 -1.092 RESID 129 (I): CA 64.812 64.812 65.017 -0.205 RESID 129 (I): CB 37.048 37.048 37.618 -0.570 RESID 129 (I): H 7.989 7.989 8.014 -0.025 RESID 130 (Y): N 117.173 117.173 119.422 -2.249 RESID 130 (Y): C 178.253 178.253 177.035 1.218 RESID 130 (Y): CA 55.781 55.781 59.758 -3.977 RESID 130 (Y): CB 35.821 35.821 37.737 -1.916 RESID 130 (Y): H 7.165 7.165 7.606 -0.441 RESID 131 (K): N 116.783 116.783 119.490 -2.707 RESID 131 (K): C 177.704 177.704 178.618 -0.914 RESID 131 (K): CA 59.987 59.987 59.860 0.127 RESID 131 (K): CB 31.065 31.065 32.261 -1.196 RESID 131 (K): H 7.893 7.893 7.784 0.109 RESID 132 (R): N 118.109 118.109 119.959 -1.850 RESID 132 (R): C 179.163 179.163 178.786 0.377 RESID 132 (R): CA 59.443 59.443 59.186 0.257 RESID 132 (R): CB 28.311 28.311 29.610 -1.299 RESID 132 (R): H 7.444 7.444 7.809 -0.365 RESID 133 (W): N 122.208 122.208 118.513 3.695 RESID 133 (W): C 178.412 178.412 178.886 -0.474 RESID 133 (W): CA 57.982 57.982 58.727 -0.745 RESID 133 (W): CB 28.473 28.473 28.422 0.051 RESID 133 (W): H 7.848 7.848 7.526 0.322 RESID 134 (I): N 119.377 119.377 120.078 -0.701 RESID 134 (I): C 178.229 178.229 178.273 -0.044 RESID 134 (I): CA 64.967 64.967 65.756 -0.789 RESID 134 (I): CB 36.899 36.899 37.445 -0.546 RESID 134 (I): H 8.366 8.366 7.892 0.474 RESID 135 (I): N 121.583 121.583 119.999 1.584 RESID 135 (I): C 178.458 178.458 178.082 0.376 RESID 135 (I): CA 65.759 65.759 65.357 0.402 RESID 135 (I): CB 36.560 36.560 37.683 -1.123 RESID 135 (I): H 8.721 8.721 8.111 0.610 RESID 136 (L): N 122.910 122.910 120.914 1.996 RESID 136 (L): C 180.667 180.667 178.838 1.829 RESID 136 (L): CA 58.390 58.390 58.048 0.342 RESID 136 (L): CB 40.278 40.278 41.374 -1.096 RESID 136 (L): H 8.195 8.195 8.215 -0.020 RESID 137 (G): N 108.295 108.295 106.774 1.521 RESID 137 (G): C 175.559 175.559 176.143 -0.584 RESID 137 (G): CA 47.061 47.061 47.164 -0.103 RESID 137 (G): H 8.105 8.105 7.997 0.108 RESID 138 (L): N 123.082 123.082 122.318 0.764 RESID 138 (L): C 178.850 178.850 178.635 0.215 RESID 138 (L): CA 57.568 57.568 57.834 -0.266 RESID 138 (L): CB 40.986 40.986 41.501 -0.514 RESID 138 (L): H 9.333 9.333 8.269 1.064 RESID 139 (N): N 117.938 117.938 117.570 0.368 RESID 139 (N): C 177.742 177.742 177.429 0.313 RESID 139 (N): CA 56.583 56.583 56.801 -0.218 RESID 139 (N): CB 38.574 38.574 38.524 0.050 RESID 139 (N): H 8.607 8.607 8.331 0.276 RESID 140 (K): N 119.634 119.634 120.599 -0.965 RESID 140 (K): C 178.941 178.941 179.103 -0.162 RESID 140 (K): CA 59.532 59.532 59.349 0.183 RESID 140 (K): CB 31.590 31.590 32.388 -0.798 RESID 140 (K): H 7.489 7.489 7.556 -0.067 RESID 141 (I): N 120.495 120.495 119.805 0.690 RESID 141 (I): C 178.242 178.242 178.055 0.187 RESID 141 (I): CA 64.715 64.715 65.179 -0.464 RESID 141 (I): CB 37.361 37.361 38.199 -0.838 RESID 141 (I): H 7.820 7.820 8.024 -0.204 RESID 142 (V): N 118.963 118.963 119.266 -0.303 RESID 142 (V): C 178.837 178.837 177.914 0.923 RESID 142 (V): CA 65.102 65.102 65.638 -0.536 RESID 142 (V): CB 30.802 30.802 30.933 -0.131 RESID 142 (V): H 8.420 8.420 8.331 0.089 RESID 143 (R): N 118.110 118.110 119.522 -1.412 RESID 143 (R): C 177.905 177.905 178.510 -0.605 RESID 143 (R): CA 58.020 58.020 58.373 -0.353 RESID 143 (R): CB 29.103 29.103 30.110 -1.007 RESID 143 (R): H 7.513 7.513 7.994 -0.481 RESID 144 (M): N 118.063 118.063 117.233 0.830 RESID 144 (M): CA 57.002 57.002 58.240 -1.238 RESID 144 (M): CB 31.937 31.937 32.489 -0.551 RESID 144 (M): H 7.708 7.708 7.782 -0.074 RESID 150 (I): C 175.950 175.950 176.619 -0.669 RESID 150 (I): CA 54.937 54.937 62.733 -7.796 RESID 151 (L): N 121.739 121.739 122.372 -0.633 RESID 151 (L): C 179.081 179.081 177.159 1.922 RESID 151 (L): CA 57.887 57.887 57.331 0.556 RESID 151 (L): CB 40.276 40.276 41.588 -1.312 RESID 151 (L): H 8.088 8.088 8.014 0.074 RESID 152 (D): N 116.919 116.919 116.620 0.299 RESID 152 (D): CA 54.733 54.733 53.696 1.037 RESID 152 (D): CB 37.577 37.577 40.684 -3.107 RESID 152 (D): H 8.280 8.280 8.450 -0.170 RESID 154 (R): C 175.767 175.767 175.317 0.450 RESID 154 (R): CA 53.765 53.765 54.408 -0.643 RESID 154 (R): CB 31.828 31.828 33.408 -1.580 RESID 155 (Q): N 127.597 127.597 126.406 1.191 RESID 155 (Q): C 177.138 177.138 175.431 1.707 RESID 155 (Q): CA 55.402 55.402 55.962 -0.560 RESID 155 (Q): CB 26.369 26.369 29.546 -3.177 RESID 155 (Q): H 7.702 7.702 7.697 0.005 RESID 156 (G): N 116.971 116.971 112.726 4.245 RESID 156 (G): C 173.487 173.487 175.035 -1.548 RESID 156 (G): CA 44.620 44.620 43.043 1.577 RESID 156 (G): H 9.766 9.766 8.490 1.276 RESID 157 (P): C 177.024 177.024 177.150 -0.126 RESID 157 (P): CA 65.236 65.236 64.651 0.585 RESID 158 (K): N 115.398 115.398 115.379 0.019 RESID 158 (K): C 175.647 175.647 175.693 -0.046 RESID 158 (K): CA 53.552 53.552 55.072 -1.520 RESID 158 (K): CB 31.288 31.288 32.771 -1.483 RESID 158 (K): H 8.449 8.449 7.953 0.496 RESID 159 (E): N 126.015 126.015 121.930 4.085 RESID 159 (E): C 174.613 174.613 174.916 -0.303 RESID 159 (E): CA 53.094 53.094 53.590 -0.496 RESID 159 (E): CB 30.960 30.960 30.276 0.684 RESID 159 (E): H 6.965 6.965 7.566 -0.601 RESID 160 (P): C 177.549 177.549 177.087 0.462 RESID 160 (P): CA 62.981 62.981 63.162 -0.181 RESID 160 (P): CB 31.569 31.569 32.139 -0.570 RESID 161 (F): N 128.330 128.330 125.668 2.662 RESID 161 (F): C 176.802 176.802 177.102 -0.300 RESID 161 (F): CA 62.509 62.509 62.340 0.169 RESID 161 (F): CB 38.425 38.425 39.783 -1.358 RESID 161 (F): H 9.365 9.365 9.139 0.226 RESID 162 (R): N 115.935 115.935 118.851 -2.916 RESID 162 (R): C 177.306 177.306 177.888 -0.582 RESID 162 (R): CA 59.309 59.309 59.341 -0.032 RESID 162 (R): CB 28.973 28.973 29.512 -0.539 RESID 162 (R): H 8.955 8.955 8.307 0.648 RESID 163 (D): N 119.341 119.341 119.166 0.175 RESID 163 (D): C 178.200 178.200 177.898 0.302 RESID 163 (D): CA 56.673 56.673 56.682 -0.009 RESID 163 (D): CB 39.404 39.404 40.767 -1.363 RESID 163 (D): H 6.915 6.915 7.678 -0.763 RESID 164 (Y): N 124.517 124.517 121.537 2.980 RESID 164 (Y): C 176.010 176.010 177.073 -1.063 RESID 164 (Y): CA 59.022 59.022 61.319 -2.297 RESID 164 (Y): CB 37.334 37.334 38.058 -0.724 RESID 164 (Y): H 7.449 7.449 7.576 -0.127 RESID 165 (V): N 120.308 120.308 119.077 1.231 RESID 165 (V): C 177.809 177.809 177.859 -0.050 RESID 165 (V): CA 66.119 66.119 66.939 -0.820 RESID 165 (V): CB 30.516 30.516 30.795 -0.279 RESID 165 (V): H 8.233 8.233 7.935 0.298 RESID 166 (D): N 118.556 118.556 119.060 -0.504 RESID 166 (D): C 178.967 178.967 178.723 0.244 RESID 166 (D): CA 57.397 57.397 57.449 -0.052 RESID 166 (D): CB 40.402 40.402 40.680 -0.278 RESID 166 (D): H 7.477 7.477 7.733 -0.256 RESID 167 (R): N 119.305 119.305 119.206 0.099 RESID 167 (R): C 179.130 179.130 178.763 0.367 RESID 167 (R): CA 59.632 59.632 59.367 0.265 RESID 167 (R): CB 29.301 29.301 30.230 -0.928 RESID 167 (R): H 7.763 7.763 7.827 -0.064 RESID 168 (F): N 124.615 124.615 121.641 2.974 RESID 168 (F): CA 61.879 61.879 61.558 0.321 RESID 168 (F): H 8.964 8.964 8.618 0.346 RESID 193 (N): C 175.073 175.073 174.035 1.038 RESID 193 (N): CA 52.412 52.412 52.304 0.108 RESID 193 (N): CB 37.527 37.527 39.242 -1.715 RESID 194 (A): N 124.930 124.930 122.385 2.545 RESID 194 (A): C 175.707 175.707 176.521 -0.814 RESID 194 (A): CA 51.299 51.299 51.807 -0.508 RESID 194 (A): CB 17.885 17.885 19.912 -2.027 RESID 194 (A): H 7.170 7.170 7.535 -0.365 RESID 195 (N): N 119.594 119.594 119.008 0.586 RESID 195 (N): C 172.979 172.979 175.290 -2.311 RESID 195 (N): CA 50.967 50.967 52.182 -1.215 RESID 195 (N): CB 34.808 34.808 37.161 -2.353 RESID 195 (N): H 8.983 8.983 8.170 0.813 RESID 196 (P): C 178.957 178.957 177.627 1.330 RESID 196 (P): CA 66.313 66.313 66.296 0.017 RESID 196 (P): CB 31.188 31.188 31.820 -0.632 RESID 197 (D): N 115.874 115.874 116.573 -0.699 RESID 197 (D): C 179.114 179.114 178.698 0.416 RESID 197 (D): CA 56.882 56.882 56.465 0.416 RESID 197 (D): CB 40.320 40.320 40.312 0.008 RESID 197 (D): H 7.625 7.625 8.420 -0.795 RESID 198 (C): N 116.924 116.924 119.890 -2.966 RESID 198 (C): C 176.465 176.465 176.094 0.371 RESID 198 (C): CA 63.169 63.169 61.729 1.440 RESID 198 (C): CB 27.167 27.167 28.314 -1.147 RESID 198 (C): H 8.464 8.464 9.164 -0.700 RESID 199 (K): N 122.133 122.133 120.616 1.517 RESID 199 (K): C 178.115 178.115 178.489 -0.374 RESID 199 (K): CA 60.964 60.964 60.064 0.900 RESID 199 (K): CB 31.361 31.361 32.202 -0.841 RESID 199 (K): H 9.412 9.412 8.446 0.966 RESID 200 (T): N 113.262 113.262 114.897 -1.635 RESID 200 (T): C 176.415 176.415 176.574 -0.159 RESID 200 (T): CA 66.219 66.219 66.442 -0.223 RESID 200 (T): CB 68.297 68.297 68.587 -0.290 RESID 200 (T): H 7.494 7.494 7.556 -0.062 RESID 201 (I): N 122.732 122.732 120.805 1.927 RESID 201 (I): C 178.415 178.415 178.244 0.171 RESID 201 (I): CA 63.967 63.967 64.143 -0.176 RESID 201 (I): CB 37.242 37.242 37.838 -0.596 RESID 201 (I): H 6.728 6.728 7.091 -0.363 RESID 202 (L): N 119.251 119.251 120.828 -1.577 RESID 202 (L): C 180.658 180.658 179.235 1.423 RESID 202 (L): CA 57.064 57.064 57.562 -0.498 RESID 202 (L): CB 40.987 40.987 41.620 -0.633 RESID 202 (L): H 8.385 8.385 8.461 -0.076 RESID 203 (K): N 119.240 119.240 118.622 0.618 RESID 203 (K): C 178.347 178.347 177.081 1.266 RESID 203 (K): CA 58.297 58.297 57.957 0.340 RESID 203 (K): CB 30.704 30.704 32.522 -1.818 RESID 203 (K): H 8.395 8.395 8.461 -0.066 RESID 204 (A): N 120.584 120.584 121.073 -0.489 RESID 204 (A): C 178.811 178.811 177.563 1.248 RESID 204 (A): CA 52.939 52.939 51.759 1.180 RESID 204 (A): CB 17.462 17.462 19.316 -1.854 RESID 204 (A): H 7.115 7.115 7.420 -0.305 RESID 205 (L): N 118.684 118.684 120.196 -1.512 RESID 205 (L): C 178.468 178.468 177.582 0.886 RESID 205 (L): CA 55.890 55.890 54.282 1.608 RESID 205 (L): CB 41.404 41.404 42.856 -1.452 RESID 205 (L): H 7.352 7.352 7.233 0.119 RESID 206 (G): N 104.984 104.984 107.404 -2.420 RESID 206 (G): C 171.732 171.732 174.833 -3.101 RESID 206 (G): CA 43.912 43.912 44.360 -0.448 RESID 206 (G): H 7.381 7.381 8.418 -1.037 RESID 207 (P): C 178.227 178.227 177.609 0.618 RESID 207 (P): CA 63.017 63.017 63.920 -0.903 RESID 207 (P): CB 30.945 30.945 32.098 -1.153 RESID 208 (G): N 110.320 110.320 106.827 3.493 RESID 208 (G): C 174.622 174.622 173.973 0.649 RESID 208 (G): CA 44.911 44.911 44.172 0.739 RESID 208 (G): H 8.686 8.686 8.081 0.605 RESID 209 (A): N 123.707 123.707 123.546 0.161 RESID 209 (A): C 177.737 177.737 177.359 0.378 RESID 209 (A): CA 52.003 52.003 52.661 -0.658 RESID 209 (A): CB 18.744 18.744 19.179 -0.435 RESID 209 (A): H 7.150 7.150 7.712 -0.562 RESID 210 (T): N 113.619 113.619 115.098 -1.479 RESID 210 (T): C 175.876 175.876 176.121 -0.245 RESID 210 (T): CA 60.024 60.024 60.716 -0.692 RESID 210 (T): CB 70.901 70.901 70.110 0.791 RESID 210 (T): H 8.527 8.527 7.913 0.614 RESID 211 (L): N 122.955 122.955 123.262 -0.307 RESID 211 (L): C 179.156 179.156 179.130 0.026 RESID 211 (L): CA 57.708 57.708 58.524 -0.816 RESID 211 (L): CB 40.105 40.105 41.072 -0.967 RESID 211 (L): H 8.744 8.744 8.778 -0.034 RESID 212 (E): N 117.895 117.895 119.272 -1.377 RESID 212 (E): C 179.562 179.562 178.845 0.717 RESID 212 (E): CA 59.890 59.890 59.932 -0.042 RESID 212 (E): CB 28.175 28.175 29.270 -1.095 RESID 212 (E): H 8.475 8.475 8.684 -0.209 RESID 213 (E): N 120.952 120.952 120.377 0.575 RESID 213 (E): C 180.145 180.145 179.077 1.068 RESID 213 (E): CA 58.972 58.972 59.073 -0.101 RESID 213 (E): CB 28.702 28.702 29.326 -0.624 RESID 213 (E): H 7.697 7.697 7.499 0.198 RESID 214 (M): N 120.336 120.336 118.671 1.665 RESID 214 (M): C 177.479 177.479 178.694 -1.215 RESID 214 (M): CA 59.799 59.799 57.940 1.859 RESID 214 (M): CB 32.189 32.189 31.450 0.740 RESID 214 (M): H 8.425 8.425 8.499 -0.074 RESID 215 (M): N 117.288 117.288 119.740 -2.452 RESID 215 (M): C 179.727 179.727 178.387 1.340 RESID 215 (M): CA 58.940 58.940 58.611 0.329 RESID 215 (M): CB 31.779 31.779 32.064 -0.285 RESID 215 (M): H 8.724 8.724 8.515 0.209 RESID 216 (T): N 117.071 117.071 114.483 2.588 RESID 216 (T): C 176.723 176.723 177.013 -0.290 RESID 216 (T): CA 66.075 66.075 66.635 -0.560 RESID 216 (T): CB 68.086 68.086 68.752 -0.666 RESID 216 (T): H 8.249 8.249 7.980 0.269 RESID 217 (A): N 123.326 123.326 124.692 -1.366 RESID 217 (A): C 179.598 179.598 178.629 0.969 RESID 217 (A): CA 54.428 54.428 54.482 -0.054 RESID 217 (A): CB 18.026 18.026 18.538 -0.512 RESID 217 (A): H 7.888 7.888 8.227 -0.339 RESID 218 (C): N 111.345 111.345 115.817 -4.472 RESID 218 (C): C 175.569 175.569 174.012 1.557 RESID 218 (C): CA 59.945 59.945 58.261 1.684 RESID 218 (C): CB 27.627 27.627 27.552 0.075 RESID 218 (C): H 7.323 7.323 7.713 -0.390 RESID 219 (Q): N 122.489 122.489 121.694 0.795 RESID 219 (Q): C 176.515 176.515 176.568 -0.053 RESID 219 (Q): CA 57.867 57.867 57.571 0.296 RESID 219 (Q): CB 27.685 27.685 28.949 -1.264 RESID 219 (Q): H 7.449 7.449 7.424 0.025 RESID 220 (G): N 109.961 109.961 114.352 -4.391 RESID 220 (G): C 174.537 174.537 173.941 0.596 RESID 220 (G): CA 44.908 44.908 45.456 -0.548 RESID 220 (G): H 8.537 8.537 8.718 -0.181 N HA C CA CB H RESID 3 (V): -1.161 ----- -0.290 -1.126 -2.025 -0.237 RESID 4 (Q): 1.115 ----- 1.376 0.595 0.409 -0.154 RESID 5 (N): 3.838 ----- -0.254 -2.163 -1.502 -0.038 RESID 6 (L): -4.523 ----- 0.332 -0.274 -0.768 -0.585 RESID 7 (Q): -0.760 ----- -0.127 -0.152 -1.177 -0.541 RESID 8 (G): 1.961 ----- 0.163 -0.144 ----- 0.448 RESID 9 (Q): 1.117 ----- -0.399 -1.307 -0.515 -0.176 RESID 10 (M): -1.725 ----- -0.125 -0.658 -0.815 -0.198 RESID 11 (V): -2.564 ----- -0.321 -0.777 -1.105 -0.017 RESID 12 (H): -0.123 ----- ----- 1.577 0.536 0.100 RESID 13 (Q): -1.020 ----- -0.197 -0.582 0.602 0.141 RESID 14 (A): -1.180 ----- 0.133 -0.313 -1.660 0.038 RESID 15 (I): 3.400 ----- -1.353 0.109 -0.474 -0.171 RESID 16 (S): 1.365 ----- -0.194 -1.334 -0.399 -0.023 RESID 17 (P): ----- ----- 0.832 -0.278 -0.617 ----- RESID 18 (R): 0.232 ----- 1.260 -0.568 -0.255 -0.653 RESID 19 (T): 1.699 ----- -0.676 -0.618 -0.690 0.336 RESID 20 (L): -1.573 ----- -0.037 -0.455 -1.574 -0.613 RESID 21 (N): -1.282 ----- 0.019 -0.594 -0.707 0.174 RESID 22 (A): -0.900 ----- ----- -0.655 -0.678 -0.291 RESID 23 (W): ----- ----- -2.202 -2.021 ----- ----- RESID 24 (V): -0.108 ----- 0.515 0.146 -0.419 0.173 RESID 25 (K): -3.223 ----- 0.127 -1.102 -1.590 0.129 RESID 26 (V): ----- ----- -0.563 -1.151 ----- ----- RESID 27 (V): 1.057 ----- 1.365 -0.962 ----- -0.115 RESID 28 (E): 1.267 ----- -0.602 -0.208 -0.418 0.653 RESID 29 (E): -2.104 ----- -0.337 0.015 -0.244 -0.077 RESID 30 (K): -3.852 ----- 1.099 0.987 1.404 0.008 RESID 31 (A): 0.233 ----- -2.650 -1.713 -1.835 0.526 RESID 32 (F): -3.589 ----- 0.002 1.825 -1.310 -0.852 RESID 33 (S): -4.025 ----- -0.993 -1.730 -0.479 -0.355 RESID 34 (P): ----- ----- 0.157 0.254 -0.964 ----- RESID 35 (E): -0.973 ----- -1.143 -0.622 -0.062 -0.186 RESID 36 (V): -2.598 ----- -0.296 -1.190 -1.093 0.269 RESID 37 (I): -1.049 ----- 0.465 0.131 -1.466 -0.141 RESID 38 (P): ----- ----- 1.325 -1.103 -1.771 ----- RESID 39 (M): -0.925 ----- -1.015 -0.346 -1.000 -0.581 RESID 40 (F): 0.142 ----- 1.329 -0.126 -1.236 -0.159 RESID 41 (S): -0.006 ----- 0.107 0.933 ----- 0.212 RESID 42 (A): -0.510 ----- 0.017 -0.433 -1.396 0.255 RESID 43 (L): ----- ----- -1.717 -1.238 ----- ----- RESID 44 (S): -3.479 ----- 1.258 -1.163 0.147 -0.424 RESID 45 (E): 3.913 ----- 0.829 -0.054 -1.245 0.022 RESID 46 (G): 5.462 ----- 0.174 0.303 ----- 0.753 RESID 47 (A): -4.457 ----- 1.400 0.607 -0.243 -0.048 RESID 48 (T): -6.821 ----- 0.099 -0.792 0.493 0.544 RESID 49 (P): ----- ----- -1.336 0.424 -1.841 ----- RESID 50 (Q): -1.004 ----- 1.155 0.747 0.177 0.419 RESID 51 (D): 0.166 ----- -0.871 -0.075 0.195 0.230 RESID 52 (L): 0.843 ----- -0.080 -0.467 -2.418 -0.269 RESID 53 (N): 1.470 ----- 0.620 -0.146 -1.895 0.229 RESID 54 (T): 2.302 ----- 0.236 -0.009 -1.001 0.344 RESID 55 (M): 0.545 ----- 0.155 2.341 0.467 -0.120 RESID 56 (L): 1.515 ----- -0.778 0.136 -1.154 0.411 RESID 57 (N): -1.518 ----- -0.637 -1.165 -1.138 -0.243 RESID 58 (T): -1.175 ----- -0.931 -1.397 -0.358 -0.288 RESID 59 (V): 3.791 ----- -0.138 2.869 -0.646 -0.267 RESID 60 (G): 2.166 ----- -0.771 -2.286 ----- 0.723 RESID 61 (G): 1.012 ----- -1.428 -0.967 ----- -0.056 RESID 62 (H): -2.756 ----- ----- -0.229 0.399 0.659 RESID 63 (Q): -5.431 ----- 1.564 0.358 -1.420 0.379 RESID 64 (A): 0.132 ----- 1.566 0.009 -1.150 0.160 RESID 65 (A): 1.579 ----- 0.252 -0.505 -0.983 -0.044 RESID 66 (M): -2.966 ----- 1.071 -2.206 -2.357 -0.214 RESID 67 (Q): 1.949 ----- -0.307 -0.380 -1.669 -0.047 RESID 68 (M): 0.838 ----- 0.887 0.688 -0.185 -0.195 RESID 69 (L): 3.054 ----- -0.635 0.364 -0.424 -0.226 RESID 70 (K): 0.139 ----- -0.031 -1.198 -1.299 -0.049 RESID 71 (E): 0.697 ----- 0.260 -0.299 -0.983 0.293 RESID 72 (T): 0.801 ----- -0.931 -0.235 -0.357 0.065 RESID 73 (I): 0.238 ----- -0.786 -0.203 -0.878 -0.372 RESID 74 (N): -0.812 ----- 1.194 -0.953 -1.393 -0.358 RESID 75 (E): 1.603 ----- 0.833 -0.174 -0.842 0.054 RESID 76 (E): 1.700 ----- 1.027 -0.848 -2.751 -0.012 RESID 77 (A): 3.258 ----- -0.272 -0.587 -1.538 0.269 RESID 78 (A): -0.936 ----- 1.950 -0.475 -1.519 -0.251 RESID 79 (E): 1.667 ----- 0.390 -0.500 -1.352 0.049 RESID 80 (W): -0.093 ----- 2.060 0.431 -0.659 -0.258 RESID 81 (D): 1.968 ----- -0.697 0.035 -0.955 -0.044 RESID 82 (R): 0.993 ----- 0.181 0.614 -0.363 0.348 RESID 83 (L): 0.184 ----- -1.012 -1.453 -0.819 -0.386 RESID 84 (H): 2.731 ----- ----- -0.046 -2.050 -0.329 RESID 85 (P): ----- ----- 0.046 0.045 -1.450 ----- RESID 86 (V): -1.246 ----- 0.539 -1.444 -0.727 -0.112 RESID 87 (H): -0.829 ----- ----- 0.064 -2.280 0.300 RESID 88 (A): -1.659 ----- -0.144 -0.421 -0.659 -0.034 RESID 89 (G): 1.665 ----- -1.420 -0.398 ----- 0.903 RESID 90 (P): ----- ----- 0.818 -0.277 -1.211 ----- RESID 91 (I): 5.043 ----- 0.037 -0.461 -0.982 0.257 RESID 92 (A): 0.794 ----- -2.280 -0.573 -1.223 -0.216 RESID 93 (P): ----- ----- 0.988 -0.919 -1.249 ----- RESID 94 (G): 8.066 ----- 0.654 0.208 ----- 0.537 RESID 95 (Q): 0.753 ----- 0.488 -0.499 -2.206 -0.071 RESID 96 (M): 2.104 ----- 0.483 0.795 -1.174 0.177 RESID 97 (R): 2.247 ----- -1.341 -1.516 -1.461 0.205 RESID 98 (E): 0.327 ----- -0.962 -0.759 -0.588 -0.217 RESID 99 (P): ----- ----- 0.587 0.273 ----- ----- RESID 100 (R): 1.138 ----- 0.032 -1.058 -1.586 1.304 RESID 101 (G): 8.615 ----- 0.304 0.345 ----- 2.360 RESID 102 (S): 0.091 ----- 0.424 -0.360 -1.270 0.718 RESID 103 (D): 0.032 ----- 1.925 -0.551 0.219 -0.073 RESID 104 (I): 7.109 ----- -3.784 1.274 -1.700 -0.054 RESID 105 (A): -5.547 ----- -0.194 -1.587 -1.596 -0.660 RESID 106 (G): -3.831 ----- -1.782 -1.110 ----- -0.433 RESID 107 (T): -1.913 ----- 1.149 -1.427 -0.847 0.217 RESID 108 (T): -5.889 ----- -0.983 -0.880 -0.849 -0.510 RESID 109 (S): -4.633 ----- 0.393 -3.310 -0.844 -0.673 RESID 110 (T): -0.978 ----- 0.163 -1.015 0.394 0.072 RESID 111 (L): -0.489 ----- -0.280 -0.445 -1.222 0.100 RESID 112 (Q): -1.902 ----- 1.251 -0.412 -1.351 -0.766 RESID 113 (E): 1.397 ----- -1.229 -0.756 -0.910 -0.008 RESID 114 (Q): -1.121 ----- -0.218 0.153 -1.896 -0.217 RESID 115 (I): -1.196 ----- 1.089 1.474 0.637 -0.068 RESID 116 (G): 2.934 ----- 0.712 -0.229 ----- -0.100 RESID 117 (W): 0.974 ----- 0.308 2.766 -2.553 0.412 RESID 118 (M): -1.163 ----- 0.007 1.314 1.225 0.066 RESID 119 (T): -3.860 ----- -0.891 -1.034 0.117 0.040 RESID 120 (H): -0.109 ----- ----- -0.231 -2.857 -0.591 RESID 121 (N): 0.443 ----- -0.657 -1.345 1.211 -0.077 RESID 123 (P): ----- ----- 1.179 0.904 -0.404 ----- RESID 124 (I): 0.749 ----- 1.494 1.474 -0.858 -0.476 RESID 125 (P): ----- ----- -1.179 0.178 -1.738 ----- RESID 126 (V): -0.799 ----- -0.360 -0.257 -1.062 0.831 RESID 127 (G): -2.055 ----- -0.783 -0.514 ----- -0.688 RESID 128 (E): -0.526 ----- 0.598 -1.343 -1.010 -0.035 RESID 129 (I): 1.166 ----- -1.092 -0.205 -0.570 -0.025 RESID 130 (Y): -2.249 ----- 1.218 -3.977 -1.916 -0.441 RESID 131 (K): -2.707 ----- -0.914 0.127 -1.196 0.109 RESID 132 (R): -1.850 ----- 0.377 0.257 -1.299 -0.365 RESID 133 (W): 3.695 ----- -0.474 -0.745 0.051 0.322 RESID 134 (I): -0.701 ----- -0.044 -0.789 -0.546 0.474 RESID 135 (I): 1.584 ----- 0.376 0.402 -1.123 0.610 RESID 136 (L): 1.996 ----- 1.829 0.342 -1.096 -0.020 RESID 137 (G): 1.521 ----- -0.584 -0.103 ----- 0.108 RESID 138 (L): 0.764 ----- 0.215 -0.266 -0.514 1.064 RESID 139 (N): 0.368 ----- 0.313 -0.218 0.050 0.276 RESID 140 (K): -0.965 ----- -0.162 0.183 -0.798 -0.067 RESID 141 (I): 0.690 ----- 0.187 -0.464 -0.838 -0.204 RESID 142 (V): -0.303 ----- 0.923 -0.536 -0.131 0.089 RESID 143 (R): -1.412 ----- -0.605 -0.353 -1.007 -0.481 RESID 144 (M): 0.830 ----- ----- -1.238 -0.551 -0.074 RESID 150 (I): ----- ----- -0.669 -7.796 ----- ----- RESID 151 (L): -0.633 ----- 1.922 0.556 -1.312 0.074 RESID 152 (D): 0.299 ----- ----- 1.037 -3.107 -0.170 RESID 154 (R): ----- ----- 0.450 -0.643 -1.580 ----- RESID 155 (Q): 1.191 ----- 1.707 -0.560 -3.177 0.005 RESID 156 (G): 4.245 ----- -1.548 1.577 ----- 1.276 RESID 157 (P): ----- ----- -0.126 0.585 ----- ----- RESID 158 (K): 0.019 ----- -0.046 -1.520 -1.483 0.496 RESID 159 (E): 4.085 ----- -0.303 -0.496 0.684 -0.601 RESID 160 (P): ----- ----- 0.462 -0.181 -0.570 ----- RESID 161 (F): 2.662 ----- -0.300 0.169 -1.358 0.226 RESID 162 (R): -2.916 ----- -0.582 -0.032 -0.539 0.648 RESID 163 (D): 0.175 ----- 0.302 -0.009 -1.363 -0.763 RESID 164 (Y): 2.980 ----- -1.063 -2.297 -0.724 -0.127 RESID 165 (V): 1.231 ----- -0.050 -0.820 -0.279 0.298 RESID 166 (D): -0.504 ----- 0.244 -0.052 -0.278 -0.256 RESID 167 (R): 0.099 ----- 0.367 0.265 -0.928 -0.064 RESID 168 (F): 2.974 ----- ----- 0.321 ----- 0.346 RESID 193 (N): ----- ----- 1.038 0.108 -1.715 ----- RESID 194 (A): 2.545 ----- -0.814 -0.508 -2.027 -0.365 RESID 195 (N): 0.586 ----- -2.311 -1.215 -2.353 0.813 RESID 196 (P): ----- ----- 1.330 0.017 -0.632 ----- RESID 197 (D): -0.699 ----- 0.416 0.416 0.008 -0.795 RESID 198 (C): -2.966 ----- 0.371 1.440 -1.147 -0.700 RESID 199 (K): 1.517 ----- -0.374 0.900 -0.841 0.966 RESID 200 (T): -1.635 ----- -0.159 -0.223 -0.290 -0.062 RESID 201 (I): 1.927 ----- 0.171 -0.176 -0.596 -0.363 RESID 202 (L): -1.577 ----- 1.423 -0.498 -0.633 -0.076 RESID 203 (K): 0.618 ----- 1.266 0.340 -1.818 -0.066 RESID 204 (A): -0.489 ----- 1.248 1.180 -1.854 -0.305 RESID 205 (L): -1.512 ----- 0.886 1.608 -1.452 0.119 RESID 206 (G): -2.420 ----- -3.101 -0.448 ----- -1.037 RESID 207 (P): ----- ----- 0.618 -0.903 -1.153 ----- RESID 208 (G): 3.493 ----- 0.649 0.739 ----- 0.605 RESID 209 (A): 0.161 ----- 0.378 -0.658 -0.435 -0.562 RESID 210 (T): -1.479 ----- -0.245 -0.692 0.791 0.614 RESID 211 (L): -0.307 ----- 0.026 -0.816 -0.967 -0.034 RESID 212 (E): -1.377 ----- 0.717 -0.042 -1.095 -0.209 RESID 213 (E): 0.575 ----- 1.068 -0.101 -0.624 0.198 RESID 214 (M): 1.665 ----- -1.215 1.859 0.740 -0.074 RESID 215 (M): -2.452 ----- 1.340 0.329 -0.285 0.209 RESID 216 (T): 2.588 ----- -0.290 -0.560 -0.666 0.269 RESID 217 (A): -1.366 ----- 0.969 -0.054 -0.512 -0.339 RESID 218 (C): -4.472 ----- 1.557 1.684 0.075 -0.390 RESID 219 (Q): 0.795 ----- -0.053 0.296 -1.264 0.025 RESID 220 (G): -4.391 ----- 0.596 -0.548 ----- -0.181 DATA CS_STAT_INFO N RMS: 2.459 ppm Count: 168 Average Difference: -0.044 +/- 2.466 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.986 ppm Count: 179 Average Difference: -0.050 +/- 0.987 ppm DATA CS_STAT_INFO CA RMS: 1.136 ppm Count: 188 Average Difference: 0.299 +/- 1.099 ppm DATA CS_STAT_INFO CB RMS: 1.256 ppm Count: 164 Average Difference: 0.923 +/- 0.855 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 168 Average Difference: -0.017 +/- 0.451 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 117.383 4.414 RESID 2 (I): C 175.076 175.076 174.791 0.285 RESID 2 (I): CA 60.065 60.065 59.858 0.207 RESID 2 (I): CB 36.922 36.922 41.028 -4.106 RESID 2 (I): H 8.833 8.833 8.061 0.772 RESID 3 (V): N 123.386 123.386 123.685 -0.299 RESID 3 (V): C 173.600 173.600 174.013 -0.413 RESID 3 (V): CA 58.889 58.889 60.221 -1.332 RESID 3 (V): CB 34.329 34.329 36.617 -2.288 RESID 3 (V): H 8.866 8.866 8.961 -0.095 RESID 4 (Q): N 122.509 122.509 122.550 -0.041 RESID 4 (Q): C 176.878 176.878 175.743 1.135 RESID 4 (Q): CA 54.598 54.598 54.303 0.295 RESID 4 (Q): CB 29.830 29.830 30.601 -0.771 RESID 4 (Q): H 8.295 8.295 8.401 -0.106 RESID 5 (N): N 124.919 124.919 123.871 1.048 RESID 5 (N): C 177.265 177.265 177.199 0.066 RESID 5 (N): CA 50.735 50.735 53.484 -2.749 RESID 5 (N): CB 38.044 38.044 39.156 -1.112 RESID 5 (N): H 8.826 8.826 8.926 -0.100 RESID 6 (L): N 119.054 119.054 121.429 -2.375 RESID 6 (L): C 178.117 178.117 177.167 0.950 RESID 6 (L): CA 57.091 57.091 57.280 -0.189 RESID 6 (L): CB 40.486 40.486 41.485 -0.999 RESID 6 (L): H 8.122 8.122 8.664 -0.542 RESID 7 (Q): N 116.418 116.418 117.042 -0.624 RESID 7 (Q): C 176.219 176.219 176.522 -0.303 RESID 7 (Q): CA 55.744 55.744 55.483 0.261 RESID 7 (Q): CB 27.704 27.704 28.033 -0.329 RESID 7 (Q): H 7.508 7.508 7.816 -0.308 RESID 8 (G): N 108.195 108.195 107.520 0.675 RESID 8 (G): C 174.173 174.173 173.924 0.249 RESID 8 (G): CA 44.989 44.989 45.131 -0.142 RESID 8 (G): H 8.030 8.030 7.678 0.352 RESID 9 (Q): N 120.479 120.479 118.919 1.560 RESID 9 (Q): C 175.131 175.131 175.336 -0.205 RESID 9 (Q): CA 53.889 53.889 55.280 -1.391 RESID 9 (Q): CB 28.735 28.735 29.306 -0.571 RESID 9 (Q): H 7.856 7.856 7.968 -0.112 RESID 10 (M): N 121.290 121.290 122.858 -1.568 RESID 10 (M): C 175.928 175.928 176.013 -0.085 RESID 10 (M): CA 53.759 53.759 54.804 -1.045 RESID 10 (M): CB 30.347 30.347 32.022 -1.675 RESID 10 (M): H 8.403 8.403 8.632 -0.229 RESID 11 (V): N 120.364 120.364 123.910 -3.546 RESID 11 (V): C 174.208 174.208 174.502 -0.294 RESID 11 (V): CA 59.235 59.235 59.409 -0.174 RESID 11 (V): CB 34.606 34.606 35.916 -1.310 RESID 11 (V): H 9.036 9.036 8.981 0.055 RESID 12 (H): N 121.877 121.877 119.702 2.175 RESID 12 (H): CA 56.827 56.827 53.990 2.837 RESID 12 (H): CB 31.713 31.713 29.946 1.767 RESID 12 (H): H 8.642 8.642 7.584 1.058 RESID 13 (Q): N 126.102 126.102 124.649 1.453 RESID 13 (Q): C 173.703 173.703 174.359 -0.656 RESID 13 (Q): CA 53.626 53.626 54.432 -0.806 RESID 13 (Q): CB 31.524 31.524 30.706 0.818 RESID 13 (Q): H 7.905 7.905 8.146 -0.241 RESID 14 (A): N 125.798 125.798 129.142 -3.344 RESID 14 (A): C 178.115 178.115 178.057 0.058 RESID 14 (A): CA 51.739 51.739 52.335 -0.596 RESID 14 (A): CB 18.009 18.009 19.556 -1.547 RESID 14 (A): H 8.248 8.248 8.389 -0.141 RESID 15 (I): N 121.853 121.853 121.899 -0.046 RESID 15 (I): C 174.670 174.670 176.620 -1.950 RESID 15 (I): CA 61.604 61.604 61.614 -0.009 RESID 15 (I): CB 37.613 37.613 37.940 -0.327 RESID 15 (I): H 8.207 8.207 8.468 -0.261 RESID 16 (S): N 123.681 123.681 121.537 2.144 RESID 16 (S): C 174.298 174.298 174.627 -0.329 RESID 16 (S): CA 55.823 55.823 56.820 -0.997 RESID 16 (S): CB 63.057 63.057 63.984 -0.928 RESID 16 (S): H 8.391 8.391 8.264 0.127 RESID 17 (P): C 178.827 178.827 178.118 0.709 RESID 17 (P): CA 65.038 65.038 65.190 -0.152 RESID 17 (P): CB 31.142 31.142 31.815 -0.673 RESID 18 (R): N 116.467 116.467 116.372 0.095 RESID 18 (R): C 179.351 179.351 178.256 1.095 RESID 18 (R): CA 58.853 58.853 60.242 -1.389 RESID 18 (R): CB 28.926 28.926 30.085 -1.159 RESID 18 (R): H 7.914 7.914 7.726 0.188 RESID 19 (T): N 119.838 119.838 115.510 4.328 RESID 19 (T): C 175.796 175.796 176.451 -0.655 RESID 19 (T): CA 65.919 65.919 65.822 0.097 RESID 19 (T): CB 67.762 67.762 68.282 -0.520 RESID 19 (T): H 7.620 7.620 7.343 0.277 RESID 20 (L): N 121.383 121.383 122.947 -1.564 RESID 20 (L): C 178.591 178.591 179.629 -1.038 RESID 20 (L): CA 57.802 57.802 58.163 -0.361 RESID 20 (L): CB 40.426 40.426 41.635 -1.209 RESID 20 (L): H 7.963 7.963 8.564 -0.601 RESID 21 (N): N 116.284 116.284 117.573 -1.289 RESID 21 (N): C 177.526 177.526 177.713 -0.187 RESID 21 (N): CA 55.679 55.679 56.010 -0.331 RESID 21 (N): CB 37.657 37.657 37.824 -0.167 RESID 21 (N): H 8.518 8.518 8.333 0.185 RESID 22 (A): N 122.464 122.464 123.666 -1.202 RESID 22 (A): CA 54.486 54.486 55.177 -0.691 RESID 22 (A): CB 17.409 17.409 18.180 -0.771 RESID 22 (A): H 7.686 7.686 8.023 -0.337 RESID 23 (W): C 175.906 175.906 178.115 -2.209 RESID 23 (W): CA 58.118 58.118 60.072 -1.954 RESID 24 (V): N 118.364 118.364 119.569 -1.205 RESID 24 (V): C 178.306 178.306 177.559 0.747 RESID 24 (V): CA 66.121 66.121 65.939 0.182 RESID 24 (V): CB 30.675 30.675 31.902 -1.227 RESID 24 (V): H 8.211 8.211 8.188 0.023 RESID 25 (K): N 118.058 118.058 120.440 -2.382 RESID 25 (K): C 178.704 178.704 178.820 -0.116 RESID 25 (K): CA 58.386 58.386 59.521 -1.135 RESID 25 (K): CB 30.792 30.792 32.395 -1.603 RESID 25 (K): H 7.664 7.664 7.531 0.133 RESID 26 (V): C 177.469 177.469 177.759 -0.290 RESID 26 (V): CA 65.601 65.601 66.691 -1.090 RESID 27 (V): N 120.450 120.450 119.123 1.327 RESID 27 (V): C 179.017 179.017 177.882 1.135 RESID 27 (V): CA 65.332 65.332 66.163 -0.831 RESID 27 (V): H 7.267 7.267 7.411 -0.144 RESID 28 (E): N 120.013 120.013 118.899 1.114 RESID 28 (E): C 178.548 178.548 179.116 -0.568 RESID 28 (E): CA 58.829 58.829 59.297 -0.468 RESID 28 (E): CB 28.996 28.996 29.499 -0.503 RESID 28 (E): H 8.152 8.152 7.510 0.642 RESID 29 (E): N 116.341 116.341 118.684 -2.343 RESID 29 (E): C 178.425 178.425 178.729 -0.304 RESID 29 (E): CA 58.074 58.074 58.117 -0.043 RESID 29 (E): CB 29.963 29.963 30.277 -0.314 RESID 29 (E): H 8.016 8.016 8.013 0.003 RESID 30 (K): N 115.917 115.917 120.354 -4.437 RESID 30 (K): C 176.723 176.723 175.641 1.082 RESID 30 (K): CA 54.979 54.979 54.464 0.515 RESID 30 (K): CB 31.428 31.428 30.373 1.055 RESID 30 (K): H 8.305 8.305 8.290 0.015 RESID 31 (A): N 123.568 123.568 123.056 0.512 RESID 31 (A): C 174.002 174.002 176.860 -2.858 RESID 31 (A): CA 52.659 52.659 54.387 -1.728 RESID 31 (A): CB 16.561 16.561 18.578 -2.017 RESID 31 (A): H 7.776 7.776 7.267 0.509 RESID 32 (F): N 113.734 113.734 117.092 -3.358 RESID 32 (F): C 174.655 174.655 174.488 0.167 RESID 32 (F): CA 57.609 57.609 55.925 1.684 RESID 32 (F): CB 36.684 36.684 38.080 -1.396 RESID 32 (F): H 7.165 7.165 8.081 -0.916 RESID 33 (S): N 114.771 114.771 118.407 -3.636 RESID 33 (S): C 173.330 173.330 174.409 -1.079 RESID 33 (S): CA 56.575 56.575 57.590 -1.015 RESID 33 (S): CB 62.710 62.710 63.368 -0.658 RESID 33 (S): H 7.103 7.103 7.553 -0.450 RESID 34 (P): C 178.587 178.587 177.938 0.649 RESID 34 (P): CA 65.758 65.758 65.433 0.325 RESID 34 (P): CB 30.853 30.853 31.822 -0.969 RESID 35 (E): N 116.146 116.146 116.162 -0.016 RESID 35 (E): C 177.344 177.344 178.221 -0.877 RESID 35 (E): CA 58.325 58.325 58.812 -0.487 RESID 35 (E): CB 28.896 28.896 28.478 0.418 RESID 35 (E): H 8.524 8.524 8.674 -0.150 RESID 36 (V): N 117.234 117.234 120.032 -2.798 RESID 36 (V): C 176.812 176.812 177.777 -0.965 RESID 36 (V): CA 64.662 64.662 66.330 -1.668 RESID 36 (V): CB 30.815 30.815 31.515 -0.700 RESID 36 (V): H 8.182 8.182 7.984 0.198 RESID 37 (I): N 119.576 119.576 120.319 -0.743 RESID 37 (I): C 175.364 175.364 174.892 0.472 RESID 37 (I): CA 67.294 67.294 67.248 0.046 RESID 37 (I): CB 34.073 34.073 35.560 -1.487 RESID 37 (I): H 7.438 7.438 7.542 -0.104 RESID 38 (P): C 180.208 180.208 178.736 1.472 RESID 38 (P): CA 64.949 64.949 66.173 -1.224 RESID 38 (P): CB 29.647 29.647 31.455 -1.808 RESID 39 (M): N 116.366 116.366 117.227 -0.861 RESID 39 (M): C 177.328 177.328 178.400 -1.072 RESID 39 (M): CA 57.774 57.774 58.033 -0.259 RESID 39 (M): CB 31.107 31.107 31.983 -0.876 RESID 39 (M): H 7.018 7.018 7.611 -0.593 RESID 40 (F): N 120.980 120.980 121.016 -0.036 RESID 40 (F): C 178.739 178.739 177.439 1.300 RESID 40 (F): CA 61.458 61.458 61.502 -0.044 RESID 40 (F): CB 37.615 37.615 38.974 -1.359 RESID 40 (F): H 8.748 8.748 8.954 -0.206 RESID 41 (S): N 114.837 114.837 115.025 -0.188 RESID 41 (S): C 175.784 175.784 176.433 -0.649 RESID 41 (S): CA 61.979 61.979 61.301 0.678 RESID 41 (S): H 8.327 8.327 8.123 0.204 RESID 42 (A): N 122.409 122.409 124.475 -2.066 RESID 42 (A): C 180.423 180.423 180.364 0.059 RESID 42 (A): CA 54.191 54.191 54.948 -0.757 RESID 42 (A): CB 17.418 17.418 18.414 -0.996 RESID 42 (A): H 7.703 7.703 7.662 0.041 RESID 43 (L): C 176.663 176.663 178.388 -1.725 RESID 43 (L): CA 55.701 55.701 56.987 -1.286 RESID 44 (S): N 109.630 109.630 112.392 -2.762 RESID 44 (S): C 174.789 174.789 173.792 0.997 RESID 44 (S): CA 57.060 57.060 58.006 -0.946 RESID 44 (S): CB 62.801 62.801 62.542 0.259 RESID 44 (S): H 7.083 7.083 7.544 -0.461 RESID 45 (E): N 125.573 125.573 121.893 3.680 RESID 45 (E): C 178.209 178.209 177.545 0.664 RESID 45 (E): CA 57.828 57.828 57.579 0.249 RESID 45 (E): CB 28.286 28.286 29.198 -0.912 RESID 45 (E): H 7.005 7.005 7.221 -0.216 RESID 46 (G): N 115.883 115.883 111.056 4.827 RESID 46 (G): C 174.335 174.335 173.931 0.404 RESID 46 (G): CA 45.438 45.438 45.200 0.238 RESID 46 (G): H 9.218 9.218 8.619 0.599 RESID 47 (A): N 120.289 120.289 124.759 -4.470 RESID 47 (A): C 178.457 178.457 177.068 1.389 RESID 47 (A): CA 52.699 52.699 52.063 0.636 RESID 47 (A): CB 19.300 19.300 19.523 -0.223 RESID 47 (A): H 7.425 7.425 7.465 -0.040 RESID 48 (T): N 109.456 109.456 116.277 -6.821 RESID 48 (T): C 174.625 174.625 174.511 0.114 RESID 48 (T): CA 59.497 59.497 60.262 -0.765 RESID 48 (T): CB 68.913 68.913 68.365 0.548 RESID 48 (T): H 8.714 8.714 8.121 0.593 RESID 49 (P): C 176.943 176.943 178.621 -1.678 RESID 49 (P): CA 66.751 66.751 66.329 0.423 RESID 49 (P): CB 29.736 29.736 31.606 -1.870 RESID 50 (Q): N 116.430 116.430 116.420 0.010 RESID 50 (Q): C 178.919 178.919 178.129 0.790 RESID 50 (Q): CA 59.693 59.693 59.336 0.357 RESID 50 (Q): CB 28.084 28.084 27.997 0.087 RESID 50 (Q): H 8.343 8.343 8.491 -0.148 RESID 51 (D): N 120.777 120.777 120.421 0.356 RESID 51 (D): C 178.224 178.224 179.058 -0.834 RESID 51 (D): CA 57.243 57.243 57.246 -0.003 RESID 51 (D): CB 40.659 40.659 40.405 0.254 RESID 51 (D): H 7.911 7.911 7.632 0.279 RESID 52 (L): N 120.348 120.348 119.649 0.699 RESID 52 (L): C 178.982 178.982 179.133 -0.151 RESID 52 (L): CA 57.719 57.719 58.304 -0.585 RESID 52 (L): CB 39.370 39.370 41.798 -2.428 RESID 52 (L): H 8.047 8.047 8.267 -0.220 RESID 53 (N): N 118.184 118.184 117.677 0.507 RESID 53 (N): C 178.149 178.149 177.604 0.545 RESID 53 (N): CA 56.040 56.040 56.630 -0.590 RESID 53 (N): CB 36.716 36.716 38.500 -1.784 RESID 53 (N): H 8.598 8.598 8.400 0.198 RESID 54 (T): N 120.221 120.221 118.436 1.785 RESID 54 (T): C 177.093 177.093 176.475 0.618 RESID 54 (T): CA 66.747 66.747 66.793 -0.046 RESID 54 (T): CB 67.605 67.605 68.631 -1.026 RESID 54 (T): H 8.376 8.376 8.055 0.321 RESID 55 (M): N 120.351 120.351 119.562 0.789 RESID 55 (M): C 179.471 179.471 178.780 0.691 RESID 55 (M): CA 59.922 59.922 57.223 2.699 RESID 55 (M): CB 32.091 32.091 31.484 0.607 RESID 55 (M): H 7.899 7.899 8.004 -0.105 RESID 56 (L): N 121.056 121.056 120.262 0.794 RESID 56 (L): C 178.977 178.977 179.572 -0.595 RESID 56 (L): CA 57.792 57.792 58.188 -0.397 RESID 56 (L): CB 40.223 40.223 41.504 -1.281 RESID 56 (L): H 8.531 8.531 8.039 0.492 RESID 57 (N): N 116.462 116.462 118.044 -1.582 RESID 57 (N): C 177.102 177.102 177.928 -0.826 RESID 57 (N): CA 54.773 54.773 56.443 -1.670 RESID 57 (N): CB 37.592 37.592 38.616 -1.024 RESID 57 (N): H 8.376 8.376 8.566 -0.190 RESID 58 (T): N 111.759 111.759 115.511 -3.752 RESID 58 (T): C 174.958 174.958 175.904 -0.946 RESID 58 (T): CA 63.640 63.640 65.443 -1.803 RESID 58 (T): CB 69.069 69.069 69.133 -0.064 RESID 58 (T): H 7.485 7.485 7.847 -0.362 RESID 59 (V): N 120.111 120.111 115.172 4.939 RESID 59 (V): C 175.994 175.994 176.885 -0.891 RESID 59 (V): CA 62.564 62.564 60.821 1.743 RESID 59 (V): CB 30.523 30.523 31.290 -0.767 RESID 59 (V): H 7.304 7.304 7.541 -0.237 RESID 60 (G): N 113.268 113.268 111.034 2.234 RESID 60 (G): C 174.472 174.472 175.245 -0.773 RESID 60 (G): CA 44.892 44.892 47.310 -2.418 RESID 60 (G): H 8.192 8.192 7.507 0.685 RESID 61 (G): N 108.982 108.982 108.515 0.467 RESID 61 (G): C 173.931 173.931 175.408 -1.477 RESID 61 (G): CA 44.891 44.891 46.003 -1.112 RESID 61 (G): H 8.208 8.208 8.382 -0.174 RESID 62 (H): N 119.366 119.366 122.251 -2.885 RESID 62 (H): CA 55.375 55.375 56.038 -0.663 RESID 62 (H): CB 28.338 28.338 27.956 0.382 RESID 62 (H): H 8.250 8.250 7.764 0.486 RESID 63 (Q): N 120.109 120.109 124.802 -4.693 RESID 63 (Q): C 178.616 178.616 177.565 1.051 RESID 63 (Q): CA 60.120 60.120 59.839 0.281 RESID 63 (Q): CB 27.520 27.520 29.014 -1.494 RESID 63 (Q): H 8.314 8.314 7.941 0.373 RESID 64 (A): N 122.074 122.074 121.924 0.150 RESID 64 (A): C 180.645 180.645 179.269 1.376 RESID 64 (A): CA 54.781 54.781 54.987 -0.206 RESID 64 (A): CB 16.830 16.830 18.105 -1.275 RESID 64 (A): H 8.641 8.641 8.496 0.145 RESID 65 (A): N 122.037 122.037 121.774 0.263 RESID 65 (A): C 179.165 179.165 179.221 -0.056 RESID 65 (A): CA 54.300 54.300 55.032 -0.732 RESID 65 (A): CB 17.403 17.403 18.576 -1.173 RESID 65 (A): H 7.947 7.947 8.283 -0.336 RESID 66 (M): N 115.905 115.905 119.115 -3.210 RESID 66 (M): C 179.427 179.427 178.090 1.337 RESID 66 (M): CA 56.210 56.210 58.133 -1.923 RESID 66 (M): CB 29.680 29.680 31.905 -2.225 RESID 66 (M): H 8.328 8.328 8.489 -0.161 RESID 67 (Q): N 120.620 120.620 119.508 1.112 RESID 67 (Q): C 178.381 178.381 178.374 0.007 RESID 67 (Q): CA 58.494 58.494 59.185 -0.691 RESID 67 (Q): CB 26.902 26.902 28.660 -1.758 RESID 67 (Q): H 8.177 8.177 8.184 -0.007 RESID 68 (M): N 119.708 119.708 118.261 1.447 RESID 68 (M): C 179.669 179.669 179.103 0.566 RESID 68 (M): CA 58.422 58.422 57.446 0.976 RESID 68 (M): CB 31.717 31.717 31.945 -0.228 RESID 68 (M): H 7.565 7.565 7.747 -0.182 RESID 69 (L): N 123.233 123.233 120.136 3.097 RESID 69 (L): C 178.454 178.454 178.940 -0.486 RESID 69 (L): CA 58.509 58.509 58.043 0.466 RESID 69 (L): CB 40.712 40.712 41.137 -0.425 RESID 69 (L): H 8.292 8.292 8.503 -0.211 RESID 70 (K): N 119.545 119.545 120.408 -0.863 RESID 70 (K): C 178.891 178.891 178.727 0.164 RESID 70 (K): CA 59.369 59.369 60.364 -0.995 RESID 70 (K): CB 30.800 30.800 32.328 -1.528 RESID 70 (K): H 8.309 8.309 8.389 -0.080 RESID 71 (E): N 119.052 119.052 118.012 1.040 RESID 71 (E): C 179.463 179.463 179.366 0.097 RESID 71 (E): CA 59.085 59.085 59.439 -0.354 RESID 71 (E): CB 28.395 28.395 29.545 -1.150 RESID 71 (E): H 8.167 8.167 7.967 0.200 RESID 72 (T): N 117.959 117.959 117.048 0.911 RESID 72 (T): C 175.916 175.916 176.501 -0.585 RESID 72 (T): CA 66.929 66.929 67.164 -0.235 RESID 72 (T): CB 68.245 68.245 68.737 -0.492 RESID 72 (T): H 7.798 7.798 7.715 0.083 RESID 73 (I): N 122.304 122.304 122.184 0.120 RESID 73 (I): C 176.862 176.862 177.540 -0.678 RESID 73 (I): CA 65.578 65.578 65.818 -0.240 RESID 73 (I): CB 37.005 37.005 37.737 -0.732 RESID 73 (I): H 8.264 8.264 8.635 -0.371 RESID 74 (N): N 116.969 116.969 118.490 -1.521 RESID 74 (N): C 178.642 178.642 177.176 1.466 RESID 74 (N): CA 55.608 55.608 56.973 -1.365 RESID 74 (N): CB 36.993 36.993 38.558 -1.565 RESID 74 (N): H 8.168 8.168 8.530 -0.362 RESID 75 (E): N 122.119 122.119 120.659 1.460 RESID 75 (E): C 179.549 179.549 178.790 0.759 RESID 75 (E): CA 58.922 58.922 59.705 -0.783 RESID 75 (E): CB 28.408 28.408 29.633 -1.225 RESID 75 (E): H 7.917 7.917 7.894 0.023 RESID 76 (E): N 120.864 120.864 119.062 1.802 RESID 76 (E): C 179.419 179.419 178.581 0.838 RESID 76 (E): CA 57.666 57.666 58.376 -0.710 RESID 76 (E): CB 26.090 26.090 28.441 -2.351 RESID 76 (E): H 8.093 8.093 8.111 -0.018 RESID 77 (A): N 124.313 124.313 121.316 2.997 RESID 77 (A): C 178.886 178.886 179.562 -0.676 RESID 77 (A): CA 54.409 54.409 54.856 -0.447 RESID 77 (A): CB 16.646 16.646 17.979 -1.333 RESID 77 (A): H 8.252 8.252 7.976 0.276 RESID 78 (A): N 119.677 119.677 120.956 -1.279 RESID 78 (A): C 181.363 181.363 179.398 1.965 RESID 78 (A): CA 54.216 54.216 54.654 -0.438 RESID 78 (A): CB 16.780 16.780 18.398 -1.618 RESID 78 (A): H 7.448 7.448 7.709 -0.261 RESID 79 (E): N 121.439 121.439 119.680 1.759 RESID 79 (E): C 178.435 178.435 178.570 -0.135 RESID 79 (E): CA 58.108 58.108 58.959 -0.850 RESID 79 (E): CB 28.086 28.086 29.733 -1.647 RESID 79 (E): H 7.703 7.703 7.607 0.096 RESID 80 (W): N 121.542 121.542 121.001 0.541 RESID 80 (W): C 179.638 179.638 178.501 1.137 RESID 80 (W): CA 61.332 61.332 60.635 0.697 RESID 80 (W): CB 28.839 28.839 29.772 -0.933 RESID 80 (W): H 8.403 8.403 8.817 -0.414 RESID 81 (D): N 120.032 120.032 117.268 2.764 RESID 81 (D): C 178.560 178.560 178.555 0.005 RESID 81 (D): CA 57.136 57.136 57.434 -0.298 RESID 81 (D): CB 38.998 38.998 39.958 -0.960 RESID 81 (D): H 8.160 8.160 8.140 0.020 RESID 82 (R): N 121.010 121.010 119.692 1.318 RESID 82 (R): C 178.218 178.218 178.289 -0.071 RESID 82 (R): CA 58.773 58.773 58.684 0.089 RESID 82 (R): CB 29.634 29.634 30.314 -0.680 RESID 82 (R): H 7.773 7.773 7.369 0.404 RESID 83 (L): N 117.073 117.073 118.336 -1.263 RESID 83 (L): C 176.303 176.303 177.273 -0.970 RESID 83 (L): CA 54.728 54.728 56.569 -1.841 RESID 83 (L): CB 41.595 41.595 42.330 -0.735 RESID 83 (L): H 7.524 7.524 7.769 -0.245 RESID 84 (H): N 117.332 117.332 115.129 2.203 RESID 84 (H): CA 52.667 52.667 52.573 0.094 RESID 84 (H): CB 26.492 26.492 29.787 -3.295 RESID 84 (H): H 7.605 7.605 8.039 -0.434 RESID 85 (P): C 177.121 177.121 176.690 0.431 RESID 85 (P): CA 62.693 62.693 62.773 -0.080 RESID 85 (P): CB 30.970 30.970 32.468 -1.498 RESID 86 (V): N 121.026 121.026 122.652 -1.626 RESID 86 (V): C 176.285 176.285 176.597 -0.312 RESID 86 (V): CA 61.702 61.702 63.810 -2.108 RESID 86 (V): CB 31.980 31.980 31.976 0.004 RESID 86 (V): H 8.128 8.128 8.334 -0.206 RESID 87 (H): N 125.331 125.331 124.964 0.367 RESID 87 (H): CA 55.413 55.413 55.557 -0.144 RESID 87 (H): CB 29.192 29.192 31.749 -2.557 RESID 87 (H): H 8.764 8.764 8.516 0.248 RESID 88 (A): N 127.669 127.669 129.107 -1.438 RESID 88 (A): C 177.486 177.486 178.289 -0.803 RESID 88 (A): CA 51.838 51.838 52.372 -0.534 RESID 88 (A): CB 18.382 18.382 18.671 -0.289 RESID 88 (A): H 8.390 8.390 8.481 -0.091 RESID 89 (G): N 109.329 109.329 108.162 1.167 RESID 89 (G): C 171.236 171.236 172.763 -1.527 RESID 89 (G): CA 43.948 43.948 44.012 -0.064 RESID 89 (G): H 7.941 7.941 7.335 0.606 RESID 90 (P): C 176.958 176.958 176.175 0.783 RESID 90 (P): CA 62.511 62.511 62.646 -0.135 RESID 90 (P): CB 31.228 31.228 32.452 -1.224 RESID 91 (I): N 122.182 122.182 121.498 0.684 RESID 91 (I): C 175.783 175.783 176.297 -0.514 RESID 91 (I): CA 59.715 59.715 59.579 0.136 RESID 91 (I): CB 37.690 37.690 37.221 0.469 RESID 91 (I): H 8.241 8.241 8.177 0.064 RESID 92 (A): N 130.752 130.752 130.644 0.108 RESID 92 (A): C 175.049 175.049 176.939 -1.890 RESID 92 (A): CA 50.053 50.053 50.914 -0.861 RESID 92 (A): CB 17.025 17.025 18.500 -1.475 RESID 92 (A): H 8.263 8.263 8.374 -0.111 RESID 93 (P): C 178.175 178.175 177.169 1.006 RESID 93 (P): CA 63.531 63.531 64.463 -0.932 RESID 93 (P): CB 30.598 30.598 31.847 -1.249 RESID 94 (G): N 112.274 112.274 103.693 8.581 RESID 94 (G): C 174.269 174.269 173.700 0.569 RESID 94 (G): CA 44.950 44.950 44.886 0.064 RESID 94 (G): H 8.613 8.613 8.119 0.494 RESID 95 (Q): N 120.049 120.049 118.802 1.247 RESID 95 (Q): C 175.195 175.195 175.227 -0.032 RESID 95 (Q): CA 54.181 54.181 54.177 0.004 RESID 95 (Q): CB 28.964 28.964 31.697 -2.733 RESID 95 (Q): H 7.788 7.788 7.877 -0.089 RESID 96 (M): N 121.542 121.542 119.385 2.157 RESID 96 (M): C 176.075 176.075 175.858 0.217 RESID 96 (M): CA 54.302 54.302 54.257 0.045 RESID 96 (M): CB 33.487 33.487 34.487 -1.000 RESID 96 (M): H 8.414 8.414 8.367 0.047 RESID 97 (R): N 123.895 123.895 124.905 -1.010 RESID 97 (R): C 174.886 174.886 176.163 -1.277 RESID 97 (R): CA 54.851 54.851 56.384 -1.533 RESID 97 (R): CB 29.102 29.102 31.497 -2.395 RESID 97 (R): H 8.668 8.668 8.620 0.048 RESID 98 (E): N 123.454 123.454 125.078 -1.624 RESID 98 (E): C 174.698 174.698 175.096 -0.398 RESID 98 (E): CA 53.934 53.934 54.832 -0.898 RESID 98 (E): CB 28.870 28.870 29.651 -0.781 RESID 98 (E): H 8.640 8.640 8.674 -0.034 RESID 99 (P): C 177.310 177.310 176.009 1.301 RESID 99 (P): CA 62.255 62.255 62.317 -0.062 RESID 100 (R): N 122.249 122.249 121.048 1.201 RESID 100 (R): C 178.541 178.541 177.988 0.553 RESID 100 (R): CA 52.791 52.791 54.616 -1.825 RESID 100 (R): CB 29.651 29.651 32.364 -2.713 RESID 100 (R): H 9.705 9.705 8.483 1.222 RESID 101 (G): N 117.171 117.171 108.587 8.584 RESID 101 (G): C 176.082 176.082 176.159 -0.077 RESID 101 (G): CA 47.978 47.978 47.640 0.338 RESID 101 (G): H 11.576 11.576 9.116 2.460 RESID 102 (S): N 115.107 115.107 115.715 -0.608 RESID 102 (S): C 176.928 176.928 176.290 0.638 RESID 102 (S): CA 60.505 60.505 61.323 -0.818 RESID 102 (S): CB 61.273 61.273 62.433 -1.160 RESID 102 (S): H 9.200 9.200 8.547 0.653 RESID 103 (D): N 123.327 123.327 122.759 0.568 RESID 103 (D): C 179.792 179.792 178.019 1.773 RESID 103 (D): CA 56.436 56.436 57.220 -0.784 RESID 103 (D): CB 40.660 40.660 40.466 0.194 RESID 103 (D): H 7.313 7.313 7.416 -0.103 RESID 104 (I): N 126.089 126.089 119.133 6.956 RESID 104 (I): C 172.708 172.708 176.521 -3.813 RESID 104 (I): CA 65.268 65.268 64.105 1.163 RESID 104 (I): CB 35.733 35.733 37.625 -1.892 RESID 104 (I): H 7.376 7.376 7.553 -0.177 RESID 105 (A): N 112.574 112.574 118.312 -5.738 RESID 105 (A): C 177.245 177.245 177.093 0.152 RESID 105 (A): CA 50.158 50.158 51.625 -1.467 RESID 105 (A): CB 17.583 17.583 19.228 -1.645 RESID 105 (A): H 6.905 6.905 7.613 -0.708 RESID 106 (G): N 102.545 102.545 105.742 -3.197 RESID 106 (G): C 173.806 173.806 175.464 -1.658 RESID 106 (G): CA 44.935 44.935 46.115 -1.180 RESID 106 (G): H 6.901 6.901 7.423 -0.522 RESID 107 (T): N 113.545 113.545 116.256 -2.711 RESID 107 (T): C 176.994 176.994 175.694 1.300 RESID 107 (T): CA 63.491 63.491 65.077 -1.586 RESID 107 (T): CB 68.163 68.163 69.006 -0.843 RESID 107 (T): H 8.167 8.167 7.918 0.249 RESID 108 (T): N 106.587 106.587 114.959 -8.372 RESID 108 (T): C 173.286 173.286 173.326 -0.040 RESID 108 (T): CA 60.644 60.644 61.882 -1.238 RESID 108 (T): CB 68.841 68.841 69.551 -0.710 RESID 108 (T): H 7.078 7.078 7.587 -0.509 RESID 109 (S): N 112.545 112.545 116.180 -3.635 RESID 109 (S): C 174.072 174.072 173.202 0.870 RESID 109 (S): CA 53.759 53.759 56.713 -2.954 RESID 109 (S): CB 65.925 65.925 65.414 0.511 RESID 109 (S): H 7.063 7.063 7.817 -0.754 RESID 110 (T): N 113.000 113.000 117.175 -4.175 RESID 110 (T): C 175.876 175.876 175.148 0.728 RESID 110 (T): CA 59.109 59.109 61.577 -2.468 RESID 110 (T): CB 70.769 70.769 70.212 0.557 RESID 110 (T): H 8.787 8.787 8.702 0.085 RESID 111 (L): N 122.955 122.955 125.375 -2.420 RESID 111 (L): C 178.190 178.190 178.402 -0.212 RESID 111 (L): CA 57.509 57.509 58.051 -0.542 RESID 111 (L): CB 39.984 39.984 41.324 -1.340 RESID 111 (L): H 8.744 8.744 8.477 0.267 RESID 112 (Q): N 116.038 116.038 118.040 -2.002 RESID 112 (Q): C 179.694 179.694 178.122 1.572 RESID 112 (Q): CA 59.104 59.104 59.756 -0.652 RESID 112 (Q): CB 26.831 26.831 27.884 -1.053 RESID 112 (Q): H 8.087 8.087 8.736 -0.649 RESID 113 (E): N 121.141 121.141 119.441 1.700 RESID 113 (E): C 177.739 177.739 178.922 -1.183 RESID 113 (E): CA 58.363 58.363 59.261 -0.898 RESID 113 (E): CB 28.268 28.268 28.921 -0.653 RESID 113 (E): H 7.597 7.597 8.469 -0.872 RESID 114 (Q): N 118.191 118.191 119.411 -1.220 RESID 114 (Q): C 178.242 178.242 178.656 -0.414 RESID 114 (Q): CA 59.584 59.584 59.481 0.103 RESID 114 (Q): CB 26.944 26.944 28.961 -2.017 RESID 114 (Q): H 7.939 7.939 8.171 -0.232 RESID 115 (I): N 118.450 118.450 120.050 -1.600 RESID 115 (I): C 179.560 179.560 178.176 1.384 RESID 115 (I): CA 65.128 65.128 64.969 0.159 RESID 115 (I): CB 37.374 37.374 37.742 -0.368 RESID 115 (I): H 8.568 8.568 8.656 -0.088 RESID 116 (G): N 111.333 111.333 108.226 3.107 RESID 116 (G): C 176.068 176.068 175.584 0.484 RESID 116 (G): CA 46.753 46.753 46.817 -0.064 RESID 116 (G): H 8.096 8.096 8.126 -0.030 RESID 117 (W): N 121.898 121.898 120.999 0.899 RESID 117 (W): C 178.922 178.922 178.226 0.696 RESID 117 (W): CA 61.621 61.621 58.667 2.954 RESID 117 (W): CB 26.857 26.857 29.498 -2.641 RESID 117 (W): H 8.209 8.209 7.816 0.393 RESID 118 (M): N 116.542 116.542 118.104 -1.562 RESID 118 (M): C 177.388 177.388 177.317 0.071 RESID 118 (M): CA 59.236 59.236 57.777 1.459 RESID 118 (M): CB 33.926 33.926 32.432 1.494 RESID 118 (M): H 8.444 8.444 8.392 0.052 RESID 119 (T): N 105.059 105.059 108.651 -3.592 RESID 119 (T): C 173.698 173.698 174.583 -0.885 RESID 119 (T): CA 60.733 60.733 61.780 -1.047 RESID 119 (T): CB 69.513 69.513 69.468 0.045 RESID 119 (T): H 7.846 7.846 7.844 0.002 RESID 120 (H): N 123.771 123.771 123.603 0.168 RESID 120 (H): CA 56.833 56.833 57.031 -0.198 RESID 120 (H): CB 28.064 28.064 31.392 -3.328 RESID 120 (H): H 7.164 7.164 7.625 -0.461 RESID 121 (N): N 119.903 119.903 119.843 0.060 RESID 121 (N): C 172.676 172.676 173.257 -0.581 RESID 121 (N): CA 48.856 48.856 50.157 -1.301 RESID 121 (N): CB 39.097 39.097 38.487 0.610 RESID 121 (N): H 7.343 7.343 7.262 0.081 RESID 123 (P): C 177.534 177.534 176.058 1.476 RESID 123 (P): CA 63.741 63.741 63.333 0.408 RESID 123 (P): CB 31.775 31.775 32.279 -0.504 RESID 124 (I): N 122.849 122.849 122.087 0.762 RESID 124 (I): C 176.283 176.283 174.819 1.464 RESID 124 (I): CA 58.730 58.730 57.244 1.486 RESID 124 (I): CB 37.233 37.233 38.058 -0.825 RESID 124 (I): H 8.169 8.169 8.649 -0.480 RESID 125 (P): C 176.868 176.868 177.971 -1.103 RESID 125 (P): CA 62.385 62.385 62.338 0.047 RESID 125 (P): CB 27.782 27.782 29.482 -1.700 RESID 126 (V): N 116.294 116.294 117.196 -0.902 RESID 126 (V): C 176.590 176.590 177.061 -0.471 RESID 126 (V): CA 65.363 65.363 65.794 -0.431 RESID 126 (V): CB 29.835 29.835 30.952 -1.117 RESID 126 (V): H 8.970 8.970 8.040 0.930 RESID 127 (G): N 106.447 106.447 108.549 -2.102 RESID 127 (G): C 174.703 174.703 175.488 -0.785 RESID 127 (G): CA 46.749 46.749 47.177 -0.428 RESID 127 (G): H 7.652 7.652 8.441 -0.789 RESID 128 (E): N 121.623 121.623 122.075 -0.452 RESID 128 (E): C 179.564 179.564 178.824 0.740 RESID 128 (E): CA 57.803 57.803 59.006 -1.203 RESID 128 (E): CB 28.431 28.431 29.518 -1.087 RESID 128 (E): H 7.487 7.487 7.610 -0.123 RESID 129 (I): N 121.512 121.512 120.155 1.357 RESID 129 (I): C 176.160 176.160 177.233 -1.073 RESID 129 (I): CA 64.812 64.812 65.014 -0.202 RESID 129 (I): CB 37.048 37.048 37.724 -0.676 RESID 129 (I): H 7.989 7.989 8.007 -0.018 RESID 130 (Y): N 117.173 117.173 119.352 -2.179 RESID 130 (Y): C 178.253 178.253 176.998 1.255 RESID 130 (Y): CA 55.781 55.781 59.688 -3.907 RESID 130 (Y): CB 35.821 35.821 37.732 -1.911 RESID 130 (Y): H 7.165 7.165 7.617 -0.452 RESID 131 (K): N 116.783 116.783 119.427 -2.644 RESID 131 (K): C 177.704 177.704 178.577 -0.873 RESID 131 (K): CA 59.987 59.987 59.715 0.272 RESID 131 (K): CB 31.065 31.065 32.134 -1.069 RESID 131 (K): H 7.893 7.893 7.792 0.101 RESID 132 (R): N 118.109 118.109 119.891 -1.782 RESID 132 (R): C 179.163 179.163 178.636 0.527 RESID 132 (R): CA 59.443 59.443 59.747 -0.304 RESID 132 (R): CB 28.311 28.311 30.031 -1.720 RESID 132 (R): H 7.444 7.444 7.820 -0.376 RESID 133 (W): N 122.208 122.208 118.416 3.792 RESID 133 (W): C 178.412 178.412 178.918 -0.506 RESID 133 (W): CA 57.982 57.982 58.611 -0.629 RESID 133 (W): CB 28.473 28.473 28.431 0.042 RESID 133 (W): H 7.848 7.848 7.491 0.357 RESID 134 (I): N 119.377 119.377 120.058 -0.681 RESID 134 (I): C 178.229 178.229 178.276 -0.047 RESID 134 (I): CA 64.967 64.967 65.751 -0.784 RESID 134 (I): CB 36.899 36.899 37.450 -0.551 RESID 134 (I): H 8.366 8.366 7.867 0.499 RESID 135 (I): N 121.583 121.583 120.008 1.575 RESID 135 (I): C 178.458 178.458 178.087 0.371 RESID 135 (I): CA 65.759 65.759 65.373 0.386 RESID 135 (I): CB 36.560 36.560 37.705 -1.145 RESID 135 (I): H 8.721 8.721 8.121 0.600 RESID 136 (L): N 122.910 122.910 121.713 1.197 RESID 136 (L): C 180.667 180.667 178.246 2.421 RESID 136 (L): CA 58.390 58.390 58.077 0.313 RESID 136 (L): CB 40.278 40.278 41.362 -1.084 RESID 136 (L): H 8.195 8.195 8.248 -0.053 RESID 137 (G): N 108.295 108.295 106.781 1.514 RESID 137 (G): C 175.559 175.559 176.132 -0.573 RESID 137 (G): CA 47.061 47.061 47.163 -0.102 RESID 137 (G): H 8.105 8.105 7.988 0.117 RESID 138 (L): N 123.082 123.082 122.525 0.557 RESID 138 (L): C 178.850 178.850 178.678 0.172 RESID 138 (L): CA 57.568 57.568 57.794 -0.225 RESID 138 (L): CB 40.986 40.986 41.611 -0.625 RESID 138 (L): H 9.333 9.333 8.337 0.996 RESID 139 (N): N 117.938 117.938 117.607 0.331 RESID 139 (N): C 177.742 177.742 177.474 0.268 RESID 139 (N): CA 56.583 56.583 56.597 -0.014 RESID 139 (N): CB 38.574 38.574 38.441 0.133 RESID 139 (N): H 8.607 8.607 8.358 0.249 RESID 140 (K): N 119.634 119.634 120.001 -0.367 RESID 140 (K): C 178.941 178.941 179.171 -0.230 RESID 140 (K): CA 59.532 59.532 59.512 0.020 RESID 140 (K): CB 31.590 31.590 32.418 -0.828 RESID 140 (K): H 7.489 7.489 7.593 -0.104 RESID 141 (I): N 120.495 120.495 120.839 -0.344 RESID 141 (I): C 178.242 178.242 177.579 0.663 RESID 141 (I): CA 64.715 64.715 65.381 -0.666 RESID 141 (I): CB 37.361 37.361 38.017 -0.656 RESID 141 (I): H 7.820 7.820 7.939 -0.119 RESID 142 (V): N 118.963 118.963 120.865 -1.902 RESID 142 (V): C 178.837 178.837 177.632 1.205 RESID 142 (V): CA 65.102 65.102 66.193 -1.091 RESID 142 (V): CB 30.802 30.802 31.912 -1.110 RESID 142 (V): H 8.420 8.420 8.311 0.109 RESID 143 (R): N 118.110 118.110 118.606 -0.496 RESID 143 (R): C 177.905 177.905 177.953 -0.048 RESID 143 (R): CA 58.020 58.020 59.068 -1.048 RESID 143 (R): CB 29.103 29.103 30.187 -1.084 RESID 143 (R): H 7.513 7.513 7.940 -0.427 RESID 144 (M): N 118.063 118.063 117.812 0.251 RESID 144 (M): CA 57.002 57.002 56.638 0.364 RESID 144 (M): CB 31.937 31.937 32.525 -0.588 RESID 144 (M): H 7.708 7.708 7.640 0.068 RESID 150 (I): C 175.950 175.950 176.531 -0.581 RESID 150 (I): CA 54.937 54.937 62.072 -7.135 RESID 151 (L): N 121.739 121.739 123.634 -1.895 RESID 151 (L): C 179.081 179.081 177.072 2.009 RESID 151 (L): CA 57.887 57.887 57.576 0.311 RESID 151 (L): CB 40.276 40.276 41.895 -1.619 RESID 151 (L): H 8.088 8.088 8.277 -0.189 RESID 152 (D): N 116.919 116.919 113.742 3.177 RESID 152 (D): CA 54.733 54.733 53.067 1.666 RESID 152 (D): CB 37.577 37.577 40.104 -2.527 RESID 152 (D): H 8.280 8.280 8.413 -0.133 RESID 154 (R): C 175.767 175.767 175.206 0.561 RESID 154 (R): CA 53.765 53.765 54.425 -0.660 RESID 154 (R): CB 31.828 31.828 33.478 -1.651 RESID 155 (Q): N 127.597 127.597 126.135 1.462 RESID 155 (Q): C 177.138 177.138 175.299 1.839 RESID 155 (Q): CA 55.402 55.402 55.944 -0.542 RESID 155 (Q): CB 26.369 26.369 29.517 -3.148 RESID 155 (Q): H 7.702 7.702 7.753 -0.051 RESID 156 (G): N 116.971 116.971 112.701 4.270 RESID 156 (G): C 173.487 173.487 175.038 -1.551 RESID 156 (G): CA 44.620 44.620 43.048 1.572 RESID 156 (G): H 9.766 9.766 8.502 1.264 RESID 157 (P): C 177.024 177.024 176.902 0.122 RESID 157 (P): CA 65.236 65.236 64.782 0.454 RESID 158 (K): N 115.398 115.398 112.485 2.913 RESID 158 (K): C 175.647 175.647 175.523 0.124 RESID 158 (K): CA 53.552 53.552 54.853 -1.301 RESID 158 (K): CB 31.288 31.288 32.562 -1.274 RESID 158 (K): H 8.449 8.449 8.067 0.382 RESID 159 (E): N 126.015 126.015 122.503 3.512 RESID 159 (E): C 174.613 174.613 175.079 -0.466 RESID 159 (E): CA 53.094 53.094 54.095 -1.001 RESID 159 (E): CB 30.960 30.960 29.738 1.222 RESID 159 (E): H 6.965 6.965 7.494 -0.529 RESID 160 (P): C 177.549 177.549 177.266 0.283 RESID 160 (P): CA 62.981 62.981 63.289 -0.308 RESID 160 (P): CB 31.569 31.569 32.211 -0.642 RESID 161 (F): N 128.330 128.330 125.752 2.578 RESID 161 (F): C 176.802 176.802 177.121 -0.319 RESID 161 (F): CA 62.509 62.509 62.331 0.178 RESID 161 (F): CB 38.425 38.425 39.797 -1.373 RESID 161 (F): H 9.365 9.365 9.157 0.208 RESID 162 (R): N 115.935 115.935 118.889 -2.954 RESID 162 (R): C 177.306 177.306 177.925 -0.619 RESID 162 (R): CA 59.309 59.309 59.366 -0.057 RESID 162 (R): CB 28.973 28.973 29.556 -0.584 RESID 162 (R): H 8.955 8.955 8.333 0.622 RESID 163 (D): N 119.341 119.341 119.200 0.141 RESID 163 (D): C 178.200 178.200 177.928 0.272 RESID 163 (D): CA 56.673 56.673 56.702 -0.029 RESID 163 (D): CB 39.404 39.404 40.767 -1.363 RESID 163 (D): H 6.915 6.915 7.713 -0.798 RESID 164 (Y): N 124.517 124.517 121.416 3.101 RESID 164 (Y): C 176.010 176.010 177.168 -1.158 RESID 164 (Y): CA 59.022 59.022 60.970 -1.948 RESID 164 (Y): CB 37.334 37.334 38.259 -0.925 RESID 164 (Y): H 7.449 7.449 7.625 -0.176 RESID 165 (V): N 120.308 120.308 118.768 1.540 RESID 165 (V): C 177.809 177.809 178.099 -0.290 RESID 165 (V): CA 66.119 66.119 66.931 -0.812 RESID 165 (V): CB 30.516 30.516 30.441 0.075 RESID 165 (V): H 8.233 8.233 7.965 0.268 RESID 166 (D): N 118.556 118.556 119.829 -1.273 RESID 166 (D): C 178.967 178.967 178.695 0.272 RESID 166 (D): CA 57.397 57.397 57.520 -0.123 RESID 166 (D): CB 40.402 40.402 40.706 -0.304 RESID 166 (D): H 7.477 7.477 7.827 -0.350 RESID 167 (R): N 119.305 119.305 119.717 -0.412 RESID 167 (R): C 179.130 179.130 178.637 0.493 RESID 167 (R): CA 59.632 59.632 58.782 0.850 RESID 167 (R): CB 29.301 29.301 29.978 -0.677 RESID 167 (R): H 7.763 7.763 7.886 -0.123 RESID 168 (F): N 124.615 124.615 121.574 3.041 RESID 168 (F): CA 61.879 61.879 61.351 0.528 RESID 168 (F): H 8.964 8.964 8.583 0.381 RESID 193 (N): C 175.073 175.073 173.914 1.159 RESID 193 (N): CA 52.412 52.412 52.470 -0.058 RESID 193 (N): CB 37.527 37.527 39.391 -1.864 RESID 194 (A): N 124.930 124.930 122.207 2.723 RESID 194 (A): C 175.707 175.707 176.453 -0.746 RESID 194 (A): CA 51.299 51.299 52.043 -0.744 RESID 194 (A): CB 17.885 17.885 19.891 -2.006 RESID 194 (A): H 7.170 7.170 7.476 -0.306 RESID 195 (N): N 119.594 119.594 118.741 0.853 RESID 195 (N): C 172.979 172.979 175.422 -2.443 RESID 195 (N): CA 50.967 50.967 51.915 -0.948 RESID 195 (N): CB 34.808 34.808 37.255 -2.446 RESID 195 (N): H 8.983 8.983 8.083 0.900 RESID 196 (P): C 178.957 178.957 178.000 0.957 RESID 196 (P): CA 66.313 66.313 66.346 -0.033 RESID 196 (P): CB 31.188 31.188 31.752 -0.564 RESID 197 (D): N 115.874 115.874 117.163 -1.289 RESID 197 (D): C 179.114 179.114 178.761 0.353 RESID 197 (D): CA 56.882 56.882 56.813 0.069 RESID 197 (D): CB 40.320 40.320 40.395 -0.075 RESID 197 (D): H 7.625 7.625 8.617 -0.992 RESID 198 (C): N 116.924 116.924 119.805 -2.881 RESID 198 (C): C 176.465 176.465 176.108 0.357 RESID 198 (C): CA 63.169 63.169 61.470 1.699 RESID 198 (C): CB 27.167 27.167 28.151 -0.985 RESID 198 (C): H 8.464 8.464 9.208 -0.744 RESID 199 (K): N 122.133 122.133 121.018 1.115 RESID 199 (K): C 178.115 178.115 178.549 -0.434 RESID 199 (K): CA 60.964 60.964 60.046 0.918 RESID 199 (K): CB 31.361 31.361 32.260 -0.899 RESID 199 (K): H 9.412 9.412 8.507 0.905 RESID 200 (T): N 113.262 113.262 115.120 -1.858 RESID 200 (T): C 176.415 176.415 176.450 -0.035 RESID 200 (T): CA 66.219 66.219 66.417 -0.198 RESID 200 (T): CB 68.297 68.297 68.582 -0.285 RESID 200 (T): H 7.494 7.494 7.603 -0.109 RESID 201 (I): N 122.732 122.732 120.531 2.201 RESID 201 (I): C 178.415 178.415 178.526 -0.111 RESID 201 (I): CA 63.967 63.967 62.793 1.174 RESID 201 (I): CB 37.242 37.242 37.097 0.145 RESID 201 (I): H 6.728 6.728 7.145 -0.417 RESID 202 (L): N 119.251 119.251 120.886 -1.635 RESID 202 (L): C 180.658 180.658 179.271 1.387 RESID 202 (L): CA 57.064 57.064 57.986 -0.922 RESID 202 (L): CB 40.987 40.987 41.272 -0.285 RESID 202 (L): H 8.385 8.385 8.551 -0.166 RESID 203 (K): N 119.240 119.240 117.494 1.746 RESID 203 (K): C 178.347 178.347 177.249 1.098 RESID 203 (K): CA 58.297 58.297 58.142 0.155 RESID 203 (K): CB 30.704 30.704 32.508 -1.804 RESID 203 (K): H 8.395 8.395 8.452 -0.057 RESID 204 (A): N 120.584 120.584 120.849 -0.265 RESID 204 (A): C 178.811 178.811 177.589 1.222 RESID 204 (A): CA 52.939 52.939 51.861 1.078 RESID 204 (A): CB 17.462 17.462 19.370 -1.908 RESID 204 (A): H 7.115 7.115 7.411 -0.296 RESID 205 (L): N 118.684 118.684 120.068 -1.384 RESID 205 (L): C 178.468 178.468 177.817 0.651 RESID 205 (L): CA 55.890 55.890 54.053 1.837 RESID 205 (L): CB 41.404 41.404 42.767 -1.363 RESID 205 (L): H 7.352 7.352 7.190 0.162 RESID 206 (G): N 104.984 104.984 107.555 -2.571 RESID 206 (G): C 171.732 171.732 174.623 -2.891 RESID 206 (G): CA 43.912 43.912 44.180 -0.268 RESID 206 (G): H 7.381 7.381 8.413 -1.032 RESID 207 (P): C 178.227 178.227 177.669 0.558 RESID 207 (P): CA 63.017 63.017 63.828 -0.811 RESID 207 (P): CB 30.945 30.945 32.038 -1.093 RESID 208 (G): N 110.320 110.320 106.519 3.801 RESID 208 (G): C 174.622 174.622 173.533 1.089 RESID 208 (G): CA 44.911 44.911 44.432 0.479 RESID 208 (G): H 8.686 8.686 8.296 0.390 RESID 209 (A): N 123.707 123.707 125.996 -2.289 RESID 209 (A): C 177.737 177.737 177.703 0.034 RESID 209 (A): CA 52.003 52.003 52.291 -0.288 RESID 209 (A): CB 18.744 18.744 19.402 -0.658 RESID 209 (A): H 7.150 7.150 7.815 -0.665 RESID 210 (T): N 113.619 113.619 116.115 -2.496 RESID 210 (T): C 175.876 175.876 176.255 -0.379 RESID 210 (T): CA 60.024 60.024 60.466 -0.442 RESID 210 (T): CB 70.901 70.901 71.012 -0.111 RESID 210 (T): H 8.527 8.527 8.011 0.516 RESID 211 (L): N 122.955 122.955 123.584 -0.629 RESID 211 (L): C 179.156 179.156 179.146 0.010 RESID 211 (L): CA 57.708 57.708 58.628 -0.920 RESID 211 (L): CB 40.105 40.105 41.671 -1.566 RESID 211 (L): H 8.744 8.744 8.754 -0.010 RESID 212 (E): N 117.895 117.895 119.224 -1.329 RESID 212 (E): C 179.562 179.562 178.716 0.846 RESID 212 (E): CA 59.890 59.890 59.736 0.154 RESID 212 (E): CB 28.175 28.175 29.206 -1.031 RESID 212 (E): H 8.475 8.475 8.702 -0.227 RESID 213 (E): N 120.952 120.952 120.087 0.865 RESID 213 (E): C 180.145 180.145 178.855 1.290 RESID 213 (E): CA 58.972 58.972 59.249 -0.277 RESID 213 (E): CB 28.702 28.702 29.497 -0.795 RESID 213 (E): H 7.697 7.697 7.562 0.135 RESID 214 (M): N 120.336 120.336 118.977 1.359 RESID 214 (M): C 177.479 177.479 178.467 -0.988 RESID 214 (M): CA 59.799 59.799 59.699 0.100 RESID 214 (M): CB 32.189 32.189 32.653 -0.464 RESID 214 (M): H 8.425 8.425 8.421 0.004 RESID 215 (M): N 117.288 117.288 119.648 -2.360 RESID 215 (M): C 179.727 179.727 178.197 1.530 RESID 215 (M): CA 58.940 58.940 58.586 0.354 RESID 215 (M): CB 31.779 31.779 32.150 -0.371 RESID 215 (M): H 8.724 8.724 8.397 0.327 RESID 216 (T): N 117.071 117.071 115.883 1.188 RESID 216 (T): C 176.723 176.723 177.199 -0.476 RESID 216 (T): CA 66.075 66.075 66.067 0.008 RESID 216 (T): CB 68.086 68.086 68.792 -0.706 RESID 216 (T): H 8.249 8.249 8.002 0.247 RESID 217 (A): N 123.326 123.326 124.468 -1.142 RESID 217 (A): C 179.598 179.598 178.438 1.160 RESID 217 (A): CA 54.428 54.428 54.377 0.051 RESID 217 (A): CB 18.026 18.026 18.539 -0.513 RESID 217 (A): H 7.888 7.888 8.066 -0.178 RESID 218 (C): N 111.345 111.345 116.232 -4.887 RESID 218 (C): C 175.569 175.569 174.070 1.499 RESID 218 (C): CA 59.945 59.945 58.033 1.912 RESID 218 (C): CB 27.627 27.627 28.466 -0.839 RESID 218 (C): H 7.323 7.323 7.640 -0.317 RESID 219 (Q): N 122.489 122.489 121.653 0.836 RESID 219 (Q): C 176.515 176.515 176.355 0.160 RESID 219 (Q): CA 57.867 57.867 56.996 0.871 RESID 219 (Q): CB 27.685 27.685 28.252 -0.567 RESID 219 (Q): H 7.449 7.449 7.385 0.064 RESID 220 (G): N 109.961 109.961 113.561 -3.600 RESID 220 (G): C 174.537 174.537 174.009 0.528 RESID 220 (G): CA 44.908 44.908 45.331 -0.423 RESID 220 (G): H 8.537 8.537 8.731 -0.194 N HA C CA CB H RESID 3 (V): -0.299 ----- -0.413 -1.332 -2.288 -0.095 RESID 4 (Q): -0.041 ----- 1.135 0.295 -0.771 -0.106 RESID 5 (N): 1.048 ----- 0.066 -2.749 -1.112 -0.100 RESID 6 (L): -2.375 ----- 0.950 -0.189 -0.999 -0.542 RESID 7 (Q): -0.624 ----- -0.303 0.261 -0.329 -0.308 RESID 8 (G): 0.675 ----- 0.249 -0.142 ----- 0.352 RESID 9 (Q): 1.560 ----- -0.205 -1.391 -0.571 -0.112 RESID 10 (M): -1.568 ----- -0.085 -1.045 -1.675 -0.229 RESID 11 (V): -3.546 ----- -0.294 -0.174 -1.310 0.055 RESID 12 (H): 2.175 ----- ----- 2.837 1.767 1.058 RESID 13 (Q): 1.453 ----- -0.656 -0.806 0.818 -0.241 RESID 14 (A): -3.344 ----- 0.058 -0.596 -1.547 -0.141 RESID 15 (I): -0.046 ----- -1.950 -0.009 -0.327 -0.261 RESID 16 (S): 2.144 ----- -0.329 -0.997 -0.928 0.127 RESID 17 (P): ----- ----- 0.709 -0.152 -0.673 ----- RESID 18 (R): 0.095 ----- 1.095 -1.389 -1.159 0.188 RESID 19 (T): 4.328 ----- -0.655 0.097 -0.520 0.277 RESID 20 (L): -1.564 ----- -1.038 -0.361 -1.209 -0.601 RESID 21 (N): -1.289 ----- -0.187 -0.331 -0.167 0.185 RESID 22 (A): -1.202 ----- ----- -0.691 -0.771 -0.337 RESID 23 (W): ----- ----- -2.209 -1.954 ----- ----- RESID 24 (V): -1.205 ----- 0.747 0.182 -1.227 0.023 RESID 25 (K): -2.382 ----- -0.116 -1.135 -1.603 0.133 RESID 26 (V): ----- ----- -0.290 -1.090 ----- ----- RESID 27 (V): 1.327 ----- 1.135 -0.831 ----- -0.144 RESID 28 (E): 1.114 ----- -0.568 -0.468 -0.503 0.642 RESID 29 (E): -2.343 ----- -0.304 -0.043 -0.314 0.003 RESID 30 (K): -4.437 ----- 1.082 0.515 1.055 0.015 RESID 31 (A): 0.512 ----- -2.858 -1.728 -2.017 0.509 RESID 32 (F): -3.358 ----- 0.167 1.684 -1.396 -0.916 RESID 33 (S): -3.636 ----- -1.079 -1.015 -0.658 -0.450 RESID 34 (P): ----- ----- 0.649 0.325 -0.969 ----- RESID 35 (E): -0.016 ----- -0.877 -0.487 0.418 -0.150 RESID 36 (V): -2.798 ----- -0.965 -1.668 -0.700 0.198 RESID 37 (I): -0.743 ----- 0.472 0.046 -1.487 -0.104 RESID 38 (P): ----- ----- 1.472 -1.224 -1.808 ----- RESID 39 (M): -0.861 ----- -1.072 -0.259 -0.876 -0.593 RESID 40 (F): -0.036 ----- 1.300 -0.044 -1.359 -0.206 RESID 41 (S): -0.188 ----- -0.649 0.678 ----- 0.204 RESID 42 (A): -2.066 ----- 0.059 -0.757 -0.996 0.041 RESID 43 (L): ----- ----- -1.725 -1.286 ----- ----- RESID 44 (S): -2.762 ----- 0.997 -0.946 0.259 -0.461 RESID 45 (E): 3.680 ----- 0.664 0.249 -0.912 -0.216 RESID 46 (G): 4.827 ----- 0.404 0.238 ----- 0.599 RESID 47 (A): -4.470 ----- 1.389 0.636 -0.223 -0.040 RESID 48 (T): -6.821 ----- 0.114 -0.765 0.548 0.593 RESID 49 (P): ----- ----- -1.678 0.423 -1.870 ----- RESID 50 (Q): 0.010 ----- 0.790 0.357 0.087 -0.148 RESID 51 (D): 0.356 ----- -0.834 -0.003 0.254 0.279 RESID 52 (L): 0.699 ----- -0.151 -0.585 -2.428 -0.220 RESID 53 (N): 0.507 ----- 0.545 -0.590 -1.784 0.198 RESID 54 (T): 1.785 ----- 0.618 -0.046 -1.026 0.321 RESID 55 (M): 0.789 ----- 0.691 2.699 0.607 -0.105 RESID 56 (L): 0.794 ----- -0.595 -0.397 -1.281 0.492 RESID 57 (N): -1.582 ----- -0.826 -1.670 -1.024 -0.190 RESID 58 (T): -3.752 ----- -0.946 -1.803 -0.064 -0.362 RESID 59 (V): 4.939 ----- -0.891 1.743 -0.767 -0.237 RESID 60 (G): 2.234 ----- -0.773 -2.418 ----- 0.685 RESID 61 (G): 0.467 ----- -1.477 -1.112 ----- -0.174 RESID 62 (H): -2.885 ----- ----- -0.663 0.382 0.486 RESID 63 (Q): -4.693 ----- 1.051 0.281 -1.494 0.373 RESID 64 (A): 0.150 ----- 1.376 -0.206 -1.275 0.145 RESID 65 (A): 0.263 ----- -0.056 -0.732 -1.173 -0.336 RESID 66 (M): -3.210 ----- 1.337 -1.923 -2.225 -0.161 RESID 67 (Q): 1.112 ----- 0.007 -0.691 -1.758 -0.007 RESID 68 (M): 1.447 ----- 0.566 0.976 -0.228 -0.182 RESID 69 (L): 3.097 ----- -0.486 0.466 -0.425 -0.211 RESID 70 (K): -0.863 ----- 0.164 -0.995 -1.528 -0.080 RESID 71 (E): 1.040 ----- 0.097 -0.354 -1.150 0.200 RESID 72 (T): 0.911 ----- -0.585 -0.235 -0.492 0.083 RESID 73 (I): 0.120 ----- -0.678 -0.240 -0.732 -0.371 RESID 74 (N): -1.521 ----- 1.466 -1.365 -1.565 -0.362 RESID 75 (E): 1.460 ----- 0.759 -0.783 -1.225 0.023 RESID 76 (E): 1.802 ----- 0.838 -0.710 -2.351 -0.018 RESID 77 (A): 2.997 ----- -0.676 -0.447 -1.333 0.276 RESID 78 (A): -1.279 ----- 1.965 -0.438 -1.618 -0.261 RESID 79 (E): 1.759 ----- -0.135 -0.850 -1.647 0.096 RESID 80 (W): 0.541 ----- 1.137 0.697 -0.933 -0.414 RESID 81 (D): 2.764 ----- 0.005 -0.298 -0.960 0.020 RESID 82 (R): 1.318 ----- -0.071 0.089 -0.680 0.404 RESID 83 (L): -1.263 ----- -0.970 -1.841 -0.735 -0.245 RESID 84 (H): 2.203 ----- ----- 0.094 -3.295 -0.434 RESID 85 (P): ----- ----- 0.431 -0.080 -1.498 ----- RESID 86 (V): -1.626 ----- -0.312 -2.108 0.004 -0.206 RESID 87 (H): 0.367 ----- ----- -0.144 -2.557 0.248 RESID 88 (A): -1.438 ----- -0.803 -0.534 -0.289 -0.091 RESID 89 (G): 1.167 ----- -1.527 -0.064 ----- 0.606 RESID 90 (P): ----- ----- 0.783 -0.135 -1.224 ----- RESID 91 (I): 0.684 ----- -0.514 0.136 0.469 0.064 RESID 92 (A): 0.108 ----- -1.890 -0.861 -1.475 -0.111 RESID 93 (P): ----- ----- 1.006 -0.932 -1.249 ----- RESID 94 (G): 8.581 ----- 0.569 0.064 ----- 0.494 RESID 95 (Q): 1.247 ----- -0.032 0.004 -2.733 -0.089 RESID 96 (M): 2.157 ----- 0.217 0.045 -1.000 0.047 RESID 97 (R): -1.010 ----- -1.277 -1.533 -2.395 0.048 RESID 98 (E): -1.624 ----- -0.398 -0.898 -0.781 -0.034 RESID 99 (P): ----- ----- 1.301 -0.062 ----- ----- RESID 100 (R): 1.201 ----- 0.553 -1.825 -2.713 1.222 RESID 101 (G): 8.584 ----- -0.077 0.338 ----- 2.460 RESID 102 (S): -0.608 ----- 0.638 -0.818 -1.160 0.653 RESID 103 (D): 0.568 ----- 1.773 -0.784 0.194 -0.103 RESID 104 (I): 6.956 ----- -3.813 1.163 -1.892 -0.177 RESID 105 (A): -5.738 ----- 0.152 -1.467 -1.645 -0.708 RESID 106 (G): -3.197 ----- -1.658 -1.180 ----- -0.522 RESID 107 (T): -2.711 ----- 1.300 -1.586 -0.843 0.249 RESID 108 (T): -8.372 ----- -0.040 -1.238 -0.710 -0.509 RESID 109 (S): -3.635 ----- 0.870 -2.954 0.511 -0.754 RESID 110 (T): -4.175 ----- 0.728 -2.468 0.557 0.085 RESID 111 (L): -2.420 ----- -0.212 -0.542 -1.340 0.267 RESID 112 (Q): -2.002 ----- 1.572 -0.652 -1.053 -0.649 RESID 113 (E): 1.700 ----- -1.183 -0.898 -0.653 -0.872 RESID 114 (Q): -1.220 ----- -0.414 0.103 -2.017 -0.232 RESID 115 (I): -1.600 ----- 1.384 0.159 -0.368 -0.088 RESID 116 (G): 3.107 ----- 0.484 -0.064 ----- -0.030 RESID 117 (W): 0.899 ----- 0.696 2.954 -2.641 0.393 RESID 118 (M): -1.562 ----- 0.071 1.459 1.494 0.052 RESID 119 (T): -3.592 ----- -0.885 -1.047 0.045 0.002 RESID 120 (H): 0.168 ----- ----- -0.198 -3.328 -0.461 RESID 121 (N): 0.060 ----- -0.581 -1.301 0.610 0.081 RESID 123 (P): ----- ----- 1.476 0.408 -0.504 ----- RESID 124 (I): 0.762 ----- 1.464 1.486 -0.825 -0.480 RESID 125 (P): ----- ----- -1.103 0.047 -1.700 ----- RESID 126 (V): -0.902 ----- -0.471 -0.431 -1.117 0.930 RESID 127 (G): -2.102 ----- -0.785 -0.428 ----- -0.789 RESID 128 (E): -0.452 ----- 0.740 -1.203 -1.087 -0.123 RESID 129 (I): 1.357 ----- -1.073 -0.202 -0.676 -0.018 RESID 130 (Y): -2.179 ----- 1.255 -3.907 -1.911 -0.452 RESID 131 (K): -2.644 ----- -0.873 0.272 -1.069 0.101 RESID 132 (R): -1.782 ----- 0.527 -0.304 -1.720 -0.376 RESID 133 (W): 3.792 ----- -0.506 -0.629 0.042 0.357 RESID 134 (I): -0.681 ----- -0.047 -0.784 -0.551 0.499 RESID 135 (I): 1.575 ----- 0.371 0.386 -1.145 0.600 RESID 136 (L): 1.197 ----- 2.421 0.313 -1.084 -0.053 RESID 137 (G): 1.514 ----- -0.573 -0.102 ----- 0.117 RESID 138 (L): 0.557 ----- 0.172 -0.225 -0.625 0.996 RESID 139 (N): 0.331 ----- 0.268 -0.014 0.133 0.249 RESID 140 (K): -0.367 ----- -0.230 0.020 -0.828 -0.104 RESID 141 (I): -0.344 ----- 0.663 -0.666 -0.656 -0.119 RESID 142 (V): -1.902 ----- 1.205 -1.091 -1.110 0.109 RESID 143 (R): -0.496 ----- -0.048 -1.048 -1.084 -0.427 RESID 144 (M): 0.251 ----- ----- 0.364 -0.588 0.068 RESID 150 (I): ----- ----- -0.581 -7.135 ----- ----- RESID 151 (L): -1.895 ----- 2.009 0.311 -1.619 -0.189 RESID 152 (D): 3.177 ----- ----- 1.666 -2.527 -0.133 RESID 154 (R): ----- ----- 0.561 -0.660 -1.651 ----- RESID 155 (Q): 1.462 ----- 1.839 -0.542 -3.148 -0.051 RESID 156 (G): 4.270 ----- -1.551 1.572 ----- 1.264 RESID 157 (P): ----- ----- 0.122 0.454 ----- ----- RESID 158 (K): 2.913 ----- 0.124 -1.301 -1.274 0.382 RESID 159 (E): 3.512 ----- -0.466 -1.001 1.222 -0.529 RESID 160 (P): ----- ----- 0.283 -0.308 -0.642 ----- RESID 161 (F): 2.578 ----- -0.319 0.178 -1.373 0.208 RESID 162 (R): -2.954 ----- -0.619 -0.057 -0.584 0.622 RESID 163 (D): 0.141 ----- 0.272 -0.029 -1.363 -0.798 RESID 164 (Y): 3.101 ----- -1.158 -1.948 -0.925 -0.176 RESID 165 (V): 1.540 ----- -0.290 -0.812 0.075 0.268 RESID 166 (D): -1.273 ----- 0.272 -0.123 -0.304 -0.350 RESID 167 (R): -0.412 ----- 0.493 0.850 -0.677 -0.123 RESID 168 (F): 3.041 ----- ----- 0.528 ----- 0.381 RESID 193 (N): ----- ----- 1.159 -0.058 -1.864 ----- RESID 194 (A): 2.723 ----- -0.746 -0.744 -2.006 -0.306 RESID 195 (N): 0.853 ----- -2.443 -0.948 -2.446 0.900 RESID 196 (P): ----- ----- 0.957 -0.033 -0.564 ----- RESID 197 (D): -1.289 ----- 0.353 0.069 -0.075 -0.992 RESID 198 (C): -2.881 ----- 0.357 1.699 -0.985 -0.744 RESID 199 (K): 1.115 ----- -0.434 0.918 -0.899 0.905 RESID 200 (T): -1.858 ----- -0.035 -0.198 -0.285 -0.109 RESID 201 (I): 2.201 ----- -0.111 1.174 0.145 -0.417 RESID 202 (L): -1.635 ----- 1.387 -0.922 -0.285 -0.166 RESID 203 (K): 1.746 ----- 1.098 0.155 -1.804 -0.057 RESID 204 (A): -0.265 ----- 1.222 1.078 -1.908 -0.296 RESID 205 (L): -1.384 ----- 0.651 1.837 -1.363 0.162 RESID 206 (G): -2.571 ----- -2.891 -0.268 ----- -1.032 RESID 207 (P): ----- ----- 0.558 -0.811 -1.093 ----- RESID 208 (G): 3.801 ----- 1.089 0.479 ----- 0.390 RESID 209 (A): -2.289 ----- 0.034 -0.288 -0.658 -0.665 RESID 210 (T): -2.496 ----- -0.379 -0.442 -0.111 0.516 RESID 211 (L): -0.629 ----- 0.010 -0.920 -1.566 -0.010 RESID 212 (E): -1.329 ----- 0.846 0.154 -1.031 -0.227 RESID 213 (E): 0.865 ----- 1.290 -0.277 -0.795 0.135 RESID 214 (M): 1.359 ----- -0.988 0.100 -0.464 0.004 RESID 215 (M): -2.360 ----- 1.530 0.354 -0.371 0.327 RESID 216 (T): 1.188 ----- -0.476 0.008 -0.706 0.247 RESID 217 (A): -1.142 ----- 1.160 0.051 -0.513 -0.178 RESID 218 (C): -4.887 ----- 1.499 1.912 -0.839 -0.317 RESID 219 (Q): 0.836 ----- 0.160 0.871 -0.567 0.064 RESID 220 (G): -3.600 ----- 0.528 -0.423 ----- -0.194 DATA CS_STAT_INFO N RMS: 2.547 ppm Count: 168 Average Difference: 0.097 +/- 2.553 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.004 ppm Count: 179 Average Difference: -0.056 +/- 1.005 ppm DATA CS_STAT_INFO CA RMS: 1.156 ppm Count: 188 Average Difference: 0.345 +/- 1.106 ppm DATA CS_STAT_INFO CB RMS: 1.329 ppm Count: 164 Average Difference: 0.963 +/- 0.918 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 168 Average Difference: -0.002 +/- 0.458 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 116.979 4.818 RESID 2 (I): C 175.076 175.076 174.693 0.383 RESID 2 (I): CA 60.065 60.065 59.748 0.317 RESID 2 (I): CB 36.922 36.922 41.021 -4.099 RESID 2 (I): H 8.833 8.833 7.949 0.884 RESID 3 (V): N 123.386 123.386 124.222 -0.836 RESID 3 (V): C 173.600 173.600 173.906 -0.306 RESID 3 (V): CA 58.889 58.889 60.843 -1.954 RESID 3 (V): CB 34.329 34.329 36.618 -2.289 RESID 3 (V): H 8.866 8.866 8.870 -0.004 RESID 4 (Q): N 122.509 122.509 122.202 0.307 RESID 4 (Q): C 176.878 176.878 175.750 1.128 RESID 4 (Q): CA 54.598 54.598 54.568 0.030 RESID 4 (Q): CB 29.830 29.830 30.896 -1.066 RESID 4 (Q): H 8.295 8.295 8.568 -0.273 RESID 5 (N): N 124.919 124.919 123.402 1.517 RESID 5 (N): C 177.265 177.265 177.399 -0.134 RESID 5 (N): CA 50.735 50.735 53.418 -2.683 RESID 5 (N): CB 38.044 38.044 39.004 -0.960 RESID 5 (N): H 8.826 8.826 8.903 -0.077 RESID 6 (L): N 119.054 119.054 122.463 -3.409 RESID 6 (L): C 178.117 178.117 177.373 0.744 RESID 6 (L): CA 57.091 57.091 57.414 -0.323 RESID 6 (L): CB 40.486 40.486 40.935 -0.449 RESID 6 (L): H 8.122 8.122 8.703 -0.581 RESID 7 (Q): N 116.418 116.418 116.848 -0.430 RESID 7 (Q): C 176.219 176.219 176.449 -0.230 RESID 7 (Q): CA 55.744 55.744 55.574 0.170 RESID 7 (Q): CB 27.704 27.704 28.149 -0.445 RESID 7 (Q): H 7.508 7.508 7.883 -0.375 RESID 8 (G): N 108.195 108.195 106.827 1.368 RESID 8 (G): C 174.173 174.173 173.502 0.671 RESID 8 (G): CA 44.989 44.989 45.009 -0.020 RESID 8 (G): H 8.030 8.030 7.839 0.191 RESID 9 (Q): N 120.479 120.479 117.585 2.894 RESID 9 (Q): C 175.131 175.131 175.752 -0.621 RESID 9 (Q): CA 53.889 53.889 54.868 -0.980 RESID 9 (Q): CB 28.735 28.735 29.543 -0.808 RESID 9 (Q): H 7.856 7.856 7.856 -0.000 RESID 10 (M): N 121.290 121.290 122.077 -0.787 RESID 10 (M): C 175.928 175.928 176.037 -0.109 RESID 10 (M): CA 53.759 53.759 54.270 -0.511 RESID 10 (M): CB 30.347 30.347 30.902 -0.555 RESID 10 (M): H 8.403 8.403 8.629 -0.226 RESID 11 (V): N 120.364 120.364 122.004 -1.640 RESID 11 (V): C 174.208 174.208 173.604 0.604 RESID 11 (V): CA 59.235 59.235 59.088 0.147 RESID 11 (V): CB 34.606 34.606 36.428 -1.822 RESID 11 (V): H 9.036 9.036 8.911 0.125 RESID 12 (H): N 121.877 121.877 123.395 -1.518 RESID 12 (H): CA 56.827 56.827 56.098 0.729 RESID 12 (H): CB 31.713 31.713 30.522 1.191 RESID 12 (H): H 8.642 8.642 8.665 -0.023 RESID 13 (Q): N 126.102 126.102 127.102 -1.000 RESID 13 (Q): C 173.703 173.703 174.165 -0.462 RESID 13 (Q): CA 53.626 53.626 54.188 -0.562 RESID 13 (Q): CB 31.524 31.524 30.620 0.904 RESID 13 (Q): H 7.905 7.905 8.049 -0.144 RESID 14 (A): N 125.798 125.798 128.302 -2.504 RESID 14 (A): C 178.115 178.115 178.006 0.109 RESID 14 (A): CA 51.739 51.739 52.367 -0.628 RESID 14 (A): CB 18.009 18.009 19.579 -1.570 RESID 14 (A): H 8.248 8.248 8.439 -0.191 RESID 15 (I): N 121.853 121.853 122.785 -0.932 RESID 15 (I): C 174.670 174.670 176.551 -1.881 RESID 15 (I): CA 61.604 61.604 62.057 -0.453 RESID 15 (I): CB 37.613 37.613 38.244 -0.631 RESID 15 (I): H 8.207 8.207 8.448 -0.241 RESID 16 (S): N 123.681 123.681 123.492 0.189 RESID 16 (S): C 174.298 174.298 174.359 -0.061 RESID 16 (S): CA 55.823 55.823 57.410 -1.587 RESID 16 (S): CB 63.057 63.057 63.570 -0.513 RESID 16 (S): H 8.391 8.391 8.473 -0.082 RESID 17 (P): C 178.827 178.827 178.047 0.780 RESID 17 (P): CA 65.038 65.038 65.559 -0.521 RESID 17 (P): CB 31.142 31.142 31.853 -0.711 RESID 18 (R): N 116.467 116.467 117.218 -0.751 RESID 18 (R): C 179.351 179.351 178.703 0.648 RESID 18 (R): CA 58.853 58.853 59.378 -0.525 RESID 18 (R): CB 28.926 28.926 29.345 -0.419 RESID 18 (R): H 7.914 7.914 8.598 -0.684 RESID 19 (T): N 119.838 119.838 118.500 1.338 RESID 19 (T): C 175.796 175.796 176.441 -0.645 RESID 19 (T): CA 65.919 65.919 67.155 -1.236 RESID 19 (T): CB 67.762 67.762 68.423 -0.661 RESID 19 (T): H 7.620 7.620 7.369 0.251 RESID 20 (L): N 121.383 121.383 123.010 -1.627 RESID 20 (L): C 178.591 178.591 178.459 0.132 RESID 20 (L): CA 57.802 57.802 58.613 -0.811 RESID 20 (L): CB 40.426 40.426 41.968 -1.542 RESID 20 (L): H 7.963 7.963 8.518 -0.555 RESID 21 (N): N 116.284 116.284 117.471 -1.187 RESID 21 (N): C 177.526 177.526 177.848 -0.322 RESID 21 (N): CA 55.679 55.679 55.970 -0.291 RESID 21 (N): CB 37.657 37.657 37.853 -0.196 RESID 21 (N): H 8.518 8.518 8.381 0.137 RESID 22 (A): N 122.464 122.464 123.668 -1.204 RESID 22 (A): CA 54.486 54.486 55.180 -0.694 RESID 22 (A): CB 17.409 17.409 18.186 -0.777 RESID 22 (A): H 7.686 7.686 8.021 -0.335 RESID 23 (W): C 175.906 175.906 178.201 -2.295 RESID 23 (W): CA 58.118 58.118 60.312 -2.194 RESID 24 (V): N 118.364 118.364 118.264 0.100 RESID 24 (V): C 178.306 178.306 178.145 0.161 RESID 24 (V): CA 66.121 66.121 66.148 -0.027 RESID 24 (V): CB 30.675 30.675 31.493 -0.818 RESID 24 (V): H 8.211 8.211 8.185 0.026 RESID 25 (K): N 118.058 118.058 120.723 -2.665 RESID 25 (K): C 178.704 178.704 178.904 -0.200 RESID 25 (K): CA 58.386 58.386 58.953 -0.567 RESID 25 (K): CB 30.792 30.792 31.912 -1.120 RESID 25 (K): H 7.664 7.664 7.503 0.161 RESID 26 (V): C 177.469 177.469 178.148 -0.679 RESID 26 (V): CA 65.601 65.601 66.821 -1.220 RESID 27 (V): N 120.450 120.450 119.229 1.221 RESID 27 (V): C 179.017 179.017 177.738 1.279 RESID 27 (V): CA 65.332 65.332 66.074 -0.742 RESID 27 (V): H 7.267 7.267 7.352 -0.085 RESID 28 (E): N 120.013 120.013 117.892 2.121 RESID 28 (E): C 178.548 178.548 179.327 -0.779 RESID 28 (E): CA 58.829 58.829 59.252 -0.423 RESID 28 (E): CB 28.996 28.996 29.368 -0.372 RESID 28 (E): H 8.152 8.152 7.547 0.605 RESID 29 (E): N 116.341 116.341 118.729 -2.388 RESID 29 (E): C 178.425 178.425 178.732 -0.307 RESID 29 (E): CA 58.074 58.074 58.228 -0.154 RESID 29 (E): CB 29.963 29.963 30.305 -0.342 RESID 29 (E): H 8.016 8.016 8.054 -0.038 RESID 30 (K): N 115.917 115.917 120.037 -4.120 RESID 30 (K): C 176.723 176.723 175.744 0.979 RESID 30 (K): CA 54.979 54.979 54.029 0.950 RESID 30 (K): CB 31.428 31.428 29.877 1.551 RESID 30 (K): H 8.305 8.305 8.289 0.016 RESID 31 (A): N 123.568 123.568 123.353 0.215 RESID 31 (A): C 174.002 174.002 176.730 -2.728 RESID 31 (A): CA 52.659 52.659 54.515 -1.856 RESID 31 (A): CB 16.561 16.561 18.563 -2.002 RESID 31 (A): H 7.776 7.776 7.302 0.474 RESID 32 (F): N 113.734 113.734 117.762 -4.028 RESID 32 (F): C 174.655 174.655 174.579 0.076 RESID 32 (F): CA 57.609 57.609 55.944 1.665 RESID 32 (F): CB 36.684 36.684 38.087 -1.403 RESID 32 (F): H 7.165 7.165 8.192 -1.027 RESID 33 (S): N 114.771 114.771 119.006 -4.235 RESID 33 (S): C 173.330 173.330 174.220 -0.890 RESID 33 (S): CA 56.575 56.575 57.306 -0.731 RESID 33 (S): CB 62.710 62.710 63.339 -0.629 RESID 33 (S): H 7.103 7.103 7.551 -0.448 RESID 34 (P): C 178.587 178.587 178.426 0.161 RESID 34 (P): CA 65.758 65.758 65.461 0.297 RESID 34 (P): CB 30.853 30.853 31.879 -1.026 RESID 35 (E): N 116.146 116.146 117.730 -1.584 RESID 35 (E): C 177.344 177.344 178.490 -1.146 RESID 35 (E): CA 58.325 58.325 58.958 -0.632 RESID 35 (E): CB 28.896 28.896 29.228 -0.332 RESID 35 (E): H 8.524 8.524 8.795 -0.271 RESID 36 (V): N 117.234 117.234 118.699 -1.465 RESID 36 (V): C 176.812 176.812 177.840 -1.028 RESID 36 (V): CA 64.662 64.662 66.107 -1.445 RESID 36 (V): CB 30.815 30.815 31.881 -1.066 RESID 36 (V): H 8.182 8.182 7.848 0.334 RESID 37 (I): N 119.576 119.576 120.440 -0.864 RESID 37 (I): C 175.364 175.364 174.951 0.413 RESID 37 (I): CA 67.294 67.294 67.116 0.178 RESID 37 (I): CB 34.073 34.073 35.547 -1.474 RESID 37 (I): H 7.438 7.438 7.525 -0.087 RESID 38 (P): C 180.208 180.208 179.072 1.136 RESID 38 (P): CA 64.949 64.949 66.186 -1.238 RESID 38 (P): CB 29.647 29.647 31.645 -1.998 RESID 39 (M): N 116.366 116.366 116.898 -0.532 RESID 39 (M): C 177.328 177.328 178.336 -1.008 RESID 39 (M): CA 57.774 57.774 59.814 -2.040 RESID 39 (M): CB 31.107 31.107 32.682 -1.575 RESID 39 (M): H 7.018 7.018 7.483 -0.465 RESID 40 (F): N 120.980 120.980 120.872 0.108 RESID 40 (F): C 178.739 178.739 176.781 1.958 RESID 40 (F): CA 61.458 61.458 61.408 0.050 RESID 40 (F): CB 37.615 37.615 38.952 -1.337 RESID 40 (F): H 8.748 8.748 8.862 -0.114 RESID 41 (S): N 114.837 114.837 116.390 -1.553 RESID 41 (S): C 175.784 175.784 176.539 -0.755 RESID 41 (S): CA 61.979 61.979 61.061 0.918 RESID 41 (S): H 8.327 8.327 8.092 0.235 RESID 42 (A): N 122.409 122.409 125.103 -2.694 RESID 42 (A): C 180.423 180.423 180.161 0.262 RESID 42 (A): CA 54.191 54.191 54.655 -0.464 RESID 42 (A): CB 17.418 17.418 18.562 -1.144 RESID 42 (A): H 7.703 7.703 7.568 0.135 RESID 43 (L): C 176.663 176.663 178.093 -1.430 RESID 43 (L): CA 55.701 55.701 56.918 -1.217 RESID 44 (S): N 109.630 109.630 111.950 -2.320 RESID 44 (S): C 174.789 174.789 174.445 0.344 RESID 44 (S): CA 57.060 57.060 57.061 -0.001 RESID 44 (S): CB 62.801 62.801 62.601 0.200 RESID 44 (S): H 7.083 7.083 7.516 -0.433 RESID 45 (E): N 125.573 125.573 123.933 1.640 RESID 45 (E): C 178.209 178.209 177.702 0.507 RESID 45 (E): CA 57.828 57.828 57.701 0.127 RESID 45 (E): CB 28.286 28.286 29.194 -0.908 RESID 45 (E): H 7.005 7.005 7.165 -0.160 RESID 46 (G): N 115.883 115.883 112.404 3.479 RESID 46 (G): C 174.335 174.335 173.811 0.524 RESID 46 (G): CA 45.438 45.438 45.323 0.115 RESID 46 (G): H 9.218 9.218 8.480 0.738 RESID 47 (A): N 120.289 120.289 124.788 -4.499 RESID 47 (A): C 178.457 178.457 177.288 1.169 RESID 47 (A): CA 52.699 52.699 52.031 0.668 RESID 47 (A): CB 19.300 19.300 19.391 -0.091 RESID 47 (A): H 7.425 7.425 7.480 -0.055 RESID 48 (T): N 109.456 109.456 115.915 -6.459 RESID 48 (T): C 174.625 174.625 174.682 -0.057 RESID 48 (T): CA 59.497 59.497 60.290 -0.793 RESID 48 (T): CB 68.913 68.913 68.645 0.268 RESID 48 (T): H 8.714 8.714 7.986 0.728 RESID 49 (P): C 176.943 176.943 178.540 -1.597 RESID 49 (P): CA 66.751 66.751 66.321 0.430 RESID 49 (P): CB 29.736 29.736 31.674 -1.938 RESID 50 (Q): N 116.430 116.430 117.442 -1.012 RESID 50 (Q): C 178.919 178.919 177.836 1.083 RESID 50 (Q): CA 59.693 59.693 59.090 0.603 RESID 50 (Q): CB 28.084 28.084 28.064 0.020 RESID 50 (Q): H 8.343 8.343 8.487 -0.144 RESID 51 (D): N 120.777 120.777 120.653 0.124 RESID 51 (D): C 178.224 178.224 179.092 -0.868 RESID 51 (D): CA 57.243 57.243 57.356 -0.113 RESID 51 (D): CB 40.659 40.659 40.520 0.139 RESID 51 (D): H 7.911 7.911 7.741 0.170 RESID 52 (L): N 120.348 120.348 120.166 0.182 RESID 52 (L): C 178.982 178.982 179.131 -0.149 RESID 52 (L): CA 57.719 57.719 58.104 -0.385 RESID 52 (L): CB 39.370 39.370 41.791 -2.421 RESID 52 (L): H 8.047 8.047 8.388 -0.341 RESID 53 (N): N 118.184 118.184 117.258 0.926 RESID 53 (N): C 178.149 178.149 177.908 0.241 RESID 53 (N): CA 56.040 56.040 56.112 -0.072 RESID 53 (N): CB 36.716 36.716 38.062 -1.346 RESID 53 (N): H 8.598 8.598 8.392 0.206 RESID 54 (T): N 120.221 120.221 118.554 1.667 RESID 54 (T): C 177.093 177.093 176.674 0.419 RESID 54 (T): CA 66.747 66.747 66.703 0.044 RESID 54 (T): CB 67.605 67.605 68.667 -1.062 RESID 54 (T): H 8.376 8.376 8.073 0.303 RESID 55 (M): N 120.351 120.351 120.100 0.251 RESID 55 (M): C 179.471 179.471 179.371 0.100 RESID 55 (M): CA 59.922 59.922 58.024 1.898 RESID 55 (M): CB 32.091 32.091 31.943 0.148 RESID 55 (M): H 7.899 7.899 7.996 -0.097 RESID 56 (L): N 121.056 121.056 119.588 1.468 RESID 56 (L): C 178.977 178.977 179.536 -0.559 RESID 56 (L): CA 57.792 57.792 57.538 0.254 RESID 56 (L): CB 40.223 40.223 41.414 -1.191 RESID 56 (L): H 8.531 8.531 8.010 0.521 RESID 57 (N): N 116.462 116.462 118.283 -1.821 RESID 57 (N): C 177.102 177.102 178.019 -0.917 RESID 57 (N): CA 54.773 54.773 56.454 -1.681 RESID 57 (N): CB 37.592 37.592 38.767 -1.175 RESID 57 (N): H 8.376 8.376 8.616 -0.240 RESID 58 (T): N 111.759 111.759 114.857 -3.098 RESID 58 (T): C 174.958 174.958 175.739 -0.781 RESID 58 (T): CA 63.640 63.640 64.972 -1.332 RESID 58 (T): CB 69.069 69.069 69.319 -0.250 RESID 58 (T): H 7.485 7.485 7.803 -0.318 RESID 59 (V): N 120.111 120.111 115.464 4.647 RESID 59 (V): C 175.994 175.994 176.203 -0.209 RESID 59 (V): CA 62.564 62.564 59.649 2.915 RESID 59 (V): CB 30.523 30.523 31.083 -0.560 RESID 59 (V): H 7.304 7.304 7.554 -0.250 RESID 60 (G): N 113.268 113.268 111.067 2.201 RESID 60 (G): C 174.472 174.472 175.228 -0.756 RESID 60 (G): CA 44.892 44.892 47.196 -2.304 RESID 60 (G): H 8.192 8.192 7.482 0.710 RESID 61 (G): N 108.982 108.982 108.403 0.579 RESID 61 (G): C 173.931 173.931 175.394 -1.463 RESID 61 (G): CA 44.891 44.891 46.055 -1.164 RESID 61 (G): H 8.208 8.208 8.371 -0.163 RESID 62 (H): N 119.366 119.366 122.313 -2.947 RESID 62 (H): CA 55.375 55.375 55.873 -0.498 RESID 62 (H): CB 28.338 28.338 28.055 0.283 RESID 62 (H): H 8.250 8.250 7.764 0.486 RESID 63 (Q): N 120.109 120.109 124.485 -4.376 RESID 63 (Q): C 178.616 178.616 177.686 0.930 RESID 63 (Q): CA 60.120 60.120 59.078 1.042 RESID 63 (Q): CB 27.520 27.520 28.573 -1.053 RESID 63 (Q): H 8.314 8.314 7.907 0.407 RESID 64 (A): N 122.074 122.074 121.714 0.360 RESID 64 (A): C 180.645 180.645 179.097 1.548 RESID 64 (A): CA 54.781 54.781 54.888 -0.107 RESID 64 (A): CB 16.830 16.830 17.745 -0.915 RESID 64 (A): H 8.641 8.641 8.555 0.086 RESID 65 (A): N 122.037 122.037 121.686 0.351 RESID 65 (A): C 179.165 179.165 179.217 -0.052 RESID 65 (A): CA 54.300 54.300 55.027 -0.727 RESID 65 (A): CB 17.403 17.403 18.583 -1.180 RESID 65 (A): H 7.947 7.947 8.264 -0.317 RESID 66 (M): N 115.905 115.905 118.830 -2.925 RESID 66 (M): C 179.427 179.427 178.170 1.257 RESID 66 (M): CA 56.210 56.210 57.995 -1.785 RESID 66 (M): CB 29.680 29.680 32.105 -2.425 RESID 66 (M): H 8.328 8.328 8.539 -0.211 RESID 67 (Q): N 120.620 120.620 120.045 0.575 RESID 67 (Q): C 178.381 178.381 178.185 0.196 RESID 67 (Q): CA 58.494 58.494 58.565 -0.071 RESID 67 (Q): CB 26.902 26.902 27.827 -0.925 RESID 67 (Q): H 8.177 8.177 8.253 -0.076 RESID 68 (M): N 119.708 119.708 119.100 0.608 RESID 68 (M): C 179.669 179.669 178.962 0.707 RESID 68 (M): CA 58.422 58.422 57.405 1.017 RESID 68 (M): CB 31.717 31.717 31.885 -0.168 RESID 68 (M): H 7.565 7.565 7.676 -0.111 RESID 69 (L): N 123.233 123.233 120.167 3.066 RESID 69 (L): C 178.454 178.454 178.916 -0.462 RESID 69 (L): CA 58.509 58.509 58.070 0.439 RESID 69 (L): CB 40.712 40.712 41.239 -0.527 RESID 69 (L): H 8.292 8.292 8.490 -0.198 RESID 70 (K): N 119.545 119.545 120.284 -0.739 RESID 70 (K): C 178.891 178.891 178.609 0.282 RESID 70 (K): CA 59.369 59.369 60.101 -0.732 RESID 70 (K): CB 30.800 30.800 32.305 -1.505 RESID 70 (K): H 8.309 8.309 8.350 -0.041 RESID 71 (E): N 119.052 119.052 118.009 1.043 RESID 71 (E): C 179.463 179.463 179.362 0.101 RESID 71 (E): CA 59.085 59.085 59.457 -0.372 RESID 71 (E): CB 28.395 28.395 29.539 -1.144 RESID 71 (E): H 8.167 8.167 7.973 0.194 RESID 72 (T): N 117.959 117.959 117.252 0.707 RESID 72 (T): C 175.916 175.916 176.476 -0.560 RESID 72 (T): CA 66.929 66.929 67.088 -0.159 RESID 72 (T): CB 68.245 68.245 68.702 -0.457 RESID 72 (T): H 7.798 7.798 7.718 0.080 RESID 73 (I): N 122.304 122.304 122.327 -0.023 RESID 73 (I): C 176.862 176.862 177.769 -0.907 RESID 73 (I): CA 65.578 65.578 65.803 -0.225 RESID 73 (I): CB 37.005 37.005 37.809 -0.803 RESID 73 (I): H 8.264 8.264 8.709 -0.445 RESID 74 (N): N 116.969 116.969 118.061 -1.092 RESID 74 (N): C 178.642 178.642 177.873 0.769 RESID 74 (N): CA 55.608 55.608 56.076 -0.468 RESID 74 (N): CB 36.993 36.993 37.788 -0.795 RESID 74 (N): H 8.168 8.168 8.616 -0.448 RESID 75 (E): N 122.119 122.119 120.717 1.402 RESID 75 (E): C 179.549 179.549 178.909 0.640 RESID 75 (E): CA 58.922 58.922 59.529 -0.607 RESID 75 (E): CB 28.408 28.408 29.701 -1.293 RESID 75 (E): H 7.917 7.917 7.931 -0.014 RESID 76 (E): N 120.864 120.864 119.361 1.503 RESID 76 (E): C 179.419 179.419 178.518 0.901 RESID 76 (E): CA 57.666 57.666 58.030 -0.364 RESID 76 (E): CB 26.090 26.090 28.100 -2.010 RESID 76 (E): H 8.093 8.093 8.126 -0.033 RESID 77 (A): N 124.313 124.313 121.455 2.858 RESID 77 (A): C 178.886 178.886 179.094 -0.208 RESID 77 (A): CA 54.409 54.409 54.992 -0.583 RESID 77 (A): CB 16.646 16.646 18.074 -1.428 RESID 77 (A): H 8.252 8.252 7.889 0.363 RESID 78 (A): N 119.677 119.677 120.718 -1.041 RESID 78 (A): C 181.363 181.363 179.790 1.573 RESID 78 (A): CA 54.216 54.216 54.727 -0.511 RESID 78 (A): CB 16.780 16.780 18.391 -1.611 RESID 78 (A): H 7.448 7.448 7.698 -0.250 RESID 79 (E): N 121.439 121.439 119.141 2.298 RESID 79 (E): C 178.435 178.435 178.332 0.103 RESID 79 (E): CA 58.108 58.108 59.776 -1.668 RESID 79 (E): CB 28.086 28.086 29.484 -1.398 RESID 79 (E): H 7.703 7.703 7.664 0.039 RESID 80 (W): N 121.542 121.542 121.963 -0.421 RESID 80 (W): C 179.638 179.638 177.832 1.806 RESID 80 (W): CA 61.332 61.332 60.407 0.925 RESID 80 (W): CB 28.839 28.839 29.802 -0.963 RESID 80 (W): H 8.403 8.403 8.712 -0.309 RESID 81 (D): N 120.032 120.032 118.063 1.969 RESID 81 (D): C 178.560 178.560 178.604 -0.044 RESID 81 (D): CA 57.136 57.136 57.239 -0.103 RESID 81 (D): CB 38.998 38.998 39.873 -0.875 RESID 81 (D): H 8.160 8.160 8.163 -0.003 RESID 82 (R): N 121.010 121.010 119.499 1.511 RESID 82 (R): C 178.218 178.218 178.247 -0.029 RESID 82 (R): CA 58.773 58.773 58.189 0.584 RESID 82 (R): CB 29.634 29.634 30.099 -0.465 RESID 82 (R): H 7.773 7.773 7.380 0.393 RESID 83 (L): N 117.073 117.073 117.508 -0.435 RESID 83 (L): C 176.303 176.303 177.117 -0.814 RESID 83 (L): CA 54.728 54.728 56.209 -1.481 RESID 83 (L): CB 41.595 41.595 42.631 -1.036 RESID 83 (L): H 7.524 7.524 7.868 -0.344 RESID 84 (H): N 117.332 117.332 114.834 2.498 RESID 84 (H): CA 52.667 52.667 52.816 -0.149 RESID 84 (H): CB 26.492 26.492 28.827 -2.335 RESID 84 (H): H 7.605 7.605 7.905 -0.300 RESID 85 (P): C 177.121 177.121 176.999 0.122 RESID 85 (P): CA 62.693 62.693 62.389 0.304 RESID 85 (P): CB 30.970 30.970 32.301 -1.331 RESID 86 (V): N 121.026 121.026 120.950 0.076 RESID 86 (V): C 176.285 176.285 175.500 0.785 RESID 86 (V): CA 61.702 61.702 63.086 -1.384 RESID 86 (V): CB 31.980 31.980 32.214 -0.234 RESID 86 (V): H 8.128 8.128 8.268 -0.140 RESID 87 (H): N 125.331 125.331 123.400 1.931 RESID 87 (H): CA 55.413 55.413 55.050 0.363 RESID 87 (H): CB 29.192 29.192 30.287 -1.095 RESID 87 (H): H 8.764 8.764 8.398 0.366 RESID 88 (A): N 127.669 127.669 129.093 -1.424 RESID 88 (A): C 177.486 177.486 177.769 -0.283 RESID 88 (A): CA 51.838 51.838 52.490 -0.652 RESID 88 (A): CB 18.382 18.382 19.266 -0.884 RESID 88 (A): H 8.390 8.390 8.349 0.041 RESID 89 (G): N 109.329 109.329 108.214 1.115 RESID 89 (G): C 171.236 171.236 172.905 -1.669 RESID 89 (G): CA 43.948 43.948 44.173 -0.225 RESID 89 (G): H 7.941 7.941 8.065 -0.124 RESID 90 (P): C 176.958 176.958 175.989 0.969 RESID 90 (P): CA 62.511 62.511 62.430 0.081 RESID 90 (P): CB 31.228 31.228 32.329 -1.101 RESID 91 (I): N 122.182 122.182 121.612 0.570 RESID 91 (I): C 175.783 175.783 176.377 -0.594 RESID 91 (I): CA 59.715 59.715 59.361 0.354 RESID 91 (I): CB 37.690 37.690 37.473 0.217 RESID 91 (I): H 8.241 8.241 8.215 0.026 RESID 92 (A): N 130.752 130.752 130.532 0.220 RESID 92 (A): C 175.049 175.049 176.934 -1.885 RESID 92 (A): CA 50.053 50.053 50.906 -0.853 RESID 92 (A): CB 17.025 17.025 18.519 -1.494 RESID 92 (A): H 8.263 8.263 8.391 -0.128 RESID 93 (P): C 178.175 178.175 177.083 1.092 RESID 93 (P): CA 63.531 63.531 64.542 -1.011 RESID 93 (P): CB 30.598 30.598 31.858 -1.260 RESID 94 (G): N 112.274 112.274 103.860 8.414 RESID 94 (G): C 174.269 174.269 173.813 0.456 RESID 94 (G): CA 44.950 44.950 44.889 0.061 RESID 94 (G): H 8.613 8.613 8.111 0.502 RESID 95 (Q): N 120.049 120.049 118.739 1.310 RESID 95 (Q): C 175.195 175.195 175.012 0.183 RESID 95 (Q): CA 54.181 54.181 54.724 -0.543 RESID 95 (Q): CB 28.964 28.964 30.948 -1.984 RESID 95 (Q): H 7.788 7.788 7.857 -0.069 RESID 96 (M): N 121.542 121.542 120.669 0.873 RESID 96 (M): C 176.075 176.075 175.486 0.589 RESID 96 (M): CA 54.302 54.302 53.549 0.753 RESID 96 (M): CB 33.487 33.487 35.086 -1.599 RESID 96 (M): H 8.414 8.414 8.386 0.028 RESID 97 (R): N 123.895 123.895 125.674 -1.779 RESID 97 (R): C 174.886 174.886 175.461 -0.575 RESID 97 (R): CA 54.851 54.851 56.420 -1.569 RESID 97 (R): CB 29.102 29.102 30.747 -1.645 RESID 97 (R): H 8.668 8.668 8.486 0.182 RESID 98 (E): N 123.454 123.454 124.059 -0.605 RESID 98 (E): C 174.698 174.698 175.639 -0.941 RESID 98 (E): CA 53.934 53.934 55.234 -1.300 RESID 98 (E): CB 28.870 28.870 29.748 -0.878 RESID 98 (E): H 8.640 8.640 8.953 -0.313 RESID 99 (P): C 177.310 177.310 176.536 0.774 RESID 99 (P): CA 62.255 62.255 62.137 0.118 RESID 100 (R): N 122.249 122.249 120.865 1.384 RESID 100 (R): C 178.541 178.541 178.508 0.033 RESID 100 (R): CA 52.791 52.791 55.596 -2.805 RESID 100 (R): CB 29.651 29.651 32.227 -2.576 RESID 100 (R): H 9.705 9.705 8.656 1.049 RESID 101 (G): N 117.171 117.171 108.871 8.300 RESID 101 (G): C 176.082 176.082 176.106 -0.024 RESID 101 (G): CA 47.978 47.978 47.380 0.598 RESID 101 (G): H 11.576 11.576 9.206 2.370 RESID 102 (S): N 115.107 115.107 116.099 -0.992 RESID 102 (S): C 176.928 176.928 176.091 0.837 RESID 102 (S): CA 60.505 60.505 61.850 -1.345 RESID 102 (S): CB 61.273 61.273 62.723 -1.450 RESID 102 (S): H 9.200 9.200 8.592 0.608 RESID 103 (D): N 123.327 123.327 123.000 0.327 RESID 103 (D): C 179.792 179.792 177.997 1.795 RESID 103 (D): CA 56.436 56.436 57.114 -0.678 RESID 103 (D): CB 40.660 40.660 40.371 0.289 RESID 103 (D): H 7.313 7.313 7.398 -0.085 RESID 104 (I): N 126.089 126.089 119.054 7.035 RESID 104 (I): C 172.708 172.708 176.531 -3.823 RESID 104 (I): CA 65.268 65.268 64.022 1.246 RESID 104 (I): CB 35.733 35.733 37.449 -1.716 RESID 104 (I): H 7.376 7.376 7.471 -0.095 RESID 105 (A): N 112.574 112.574 118.215 -5.641 RESID 105 (A): C 177.245 177.245 177.288 -0.043 RESID 105 (A): CA 50.158 50.158 51.758 -1.600 RESID 105 (A): CB 17.583 17.583 19.280 -1.697 RESID 105 (A): H 6.905 6.905 7.569 -0.664 RESID 106 (G): N 102.545 102.545 106.266 -3.721 RESID 106 (G): C 173.806 173.806 175.510 -1.704 RESID 106 (G): CA 44.935 44.935 46.148 -1.213 RESID 106 (G): H 6.901 6.901 7.386 -0.485 RESID 107 (T): N 113.545 113.545 116.265 -2.720 RESID 107 (T): C 176.994 176.994 175.695 1.299 RESID 107 (T): CA 63.491 63.491 65.052 -1.561 RESID 107 (T): CB 68.163 68.163 68.997 -0.834 RESID 107 (T): H 8.167 8.167 7.928 0.239 RESID 108 (T): N 106.587 106.587 115.771 -9.184 RESID 108 (T): C 173.286 173.286 173.286 0.000 RESID 108 (T): CA 60.644 60.644 62.138 -1.494 RESID 108 (T): CB 68.841 68.841 69.543 -0.702 RESID 108 (T): H 7.078 7.078 7.607 -0.529 RESID 109 (S): N 112.545 112.545 116.037 -3.492 RESID 109 (S): C 174.072 174.072 173.476 0.596 RESID 109 (S): CA 53.759 53.759 56.334 -2.575 RESID 109 (S): CB 65.925 65.925 65.474 0.451 RESID 109 (S): H 7.063 7.063 7.792 -0.729 RESID 110 (T): N 113.000 113.000 114.335 -1.335 RESID 110 (T): C 175.876 175.876 176.452 -0.576 RESID 110 (T): CA 59.109 59.109 60.218 -1.109 RESID 110 (T): CB 70.769 70.769 70.610 0.159 RESID 110 (T): H 8.787 8.787 8.271 0.516 RESID 111 (L): N 122.955 122.955 119.482 3.473 RESID 111 (L): C 178.190 178.190 178.311 -0.121 RESID 111 (L): CA 57.509 57.509 58.029 -0.520 RESID 111 (L): CB 39.984 39.984 40.874 -0.890 RESID 111 (L): H 8.744 8.744 8.685 0.059 RESID 112 (Q): N 116.038 116.038 118.473 -2.435 RESID 112 (Q): C 179.694 179.694 178.771 0.923 RESID 112 (Q): CA 59.104 59.104 59.073 0.031 RESID 112 (Q): CB 26.831 26.831 27.905 -1.074 RESID 112 (Q): H 8.087 8.087 8.744 -0.657 RESID 113 (E): N 121.141 121.141 119.658 1.483 RESID 113 (E): C 177.739 177.739 179.034 -1.295 RESID 113 (E): CA 58.363 58.363 59.305 -0.942 RESID 113 (E): CB 28.268 28.268 29.060 -0.792 RESID 113 (E): H 7.597 7.597 7.668 -0.071 RESID 114 (Q): N 118.191 118.191 119.413 -1.222 RESID 114 (Q): C 178.242 178.242 178.672 -0.430 RESID 114 (Q): CA 59.584 59.584 59.486 0.098 RESID 114 (Q): CB 26.944 26.944 28.992 -2.048 RESID 114 (Q): H 7.939 7.939 8.202 -0.263 RESID 115 (I): N 118.450 118.450 120.059 -1.609 RESID 115 (I): C 179.560 179.560 178.158 1.402 RESID 115 (I): CA 65.128 65.128 64.969 0.159 RESID 115 (I): CB 37.374 37.374 37.726 -0.352 RESID 115 (I): H 8.568 8.568 8.670 -0.102 RESID 116 (G): N 111.333 111.333 108.227 3.106 RESID 116 (G): C 176.068 176.068 175.587 0.481 RESID 116 (G): CA 46.753 46.753 46.823 -0.070 RESID 116 (G): H 8.096 8.096 8.124 -0.028 RESID 117 (W): N 121.898 121.898 121.524 0.374 RESID 117 (W): C 178.922 178.922 178.242 0.680 RESID 117 (W): CA 61.621 61.621 59.056 2.565 RESID 117 (W): CB 26.857 26.857 29.674 -2.817 RESID 117 (W): H 8.209 8.209 7.764 0.445 RESID 118 (M): N 116.542 116.542 117.672 -1.130 RESID 118 (M): C 177.388 177.388 177.202 0.186 RESID 118 (M): CA 59.236 59.236 58.785 0.452 RESID 118 (M): CB 33.926 33.926 32.952 0.974 RESID 118 (M): H 8.444 8.444 8.318 0.126 RESID 119 (T): N 105.059 105.059 108.051 -2.992 RESID 119 (T): C 173.698 173.698 174.469 -0.771 RESID 119 (T): CA 60.733 60.733 61.600 -0.867 RESID 119 (T): CB 69.513 69.513 69.129 0.384 RESID 119 (T): H 7.846 7.846 7.805 0.041 RESID 120 (H): N 123.771 123.771 122.894 0.877 RESID 120 (H): CA 56.833 56.833 56.623 0.210 RESID 120 (H): CB 28.064 28.064 31.189 -3.126 RESID 120 (H): H 7.164 7.164 7.780 -0.616 RESID 121 (N): N 119.903 119.903 119.730 0.173 RESID 121 (N): C 172.676 172.676 173.503 -0.827 RESID 121 (N): CA 48.856 48.856 50.145 -1.289 RESID 121 (N): CB 39.097 39.097 38.215 0.882 RESID 121 (N): H 7.343 7.343 7.417 -0.074 RESID 123 (P): C 177.534 177.534 176.064 1.470 RESID 123 (P): CA 63.741 63.741 63.289 0.452 RESID 123 (P): CB 31.775 31.775 32.260 -0.485 RESID 124 (I): N 122.849 122.849 121.965 0.884 RESID 124 (I): C 176.283 176.283 174.813 1.470 RESID 124 (I): CA 58.730 58.730 57.183 1.547 RESID 124 (I): CB 37.233 37.233 37.895 -0.661 RESID 124 (I): H 8.169 8.169 8.635 -0.466 RESID 125 (P): C 176.868 176.868 177.116 -0.248 RESID 125 (P): CA 62.385 62.385 62.091 0.294 RESID 125 (P): CB 27.782 27.782 29.953 -2.171 RESID 126 (V): N 116.294 116.294 118.577 -2.283 RESID 126 (V): C 176.590 176.590 177.185 -0.595 RESID 126 (V): CA 65.363 65.363 65.737 -0.375 RESID 126 (V): CB 29.835 29.835 30.460 -0.625 RESID 126 (V): H 8.970 8.970 8.111 0.859 RESID 127 (G): N 106.447 106.447 108.825 -2.378 RESID 127 (G): C 174.703 174.703 175.757 -1.054 RESID 127 (G): CA 46.749 46.749 47.244 -0.495 RESID 127 (G): H 7.652 7.652 8.608 -0.956 RESID 128 (E): N 121.623 121.623 122.111 -0.488 RESID 128 (E): C 179.564 179.564 178.943 0.621 RESID 128 (E): CA 57.803 57.803 59.087 -1.284 RESID 128 (E): CB 28.431 28.431 29.437 -1.006 RESID 128 (E): H 7.487 7.487 7.511 -0.024 RESID 129 (I): N 121.512 121.512 120.310 1.202 RESID 129 (I): C 176.160 176.160 177.280 -1.120 RESID 129 (I): CA 64.812 64.812 64.979 -0.167 RESID 129 (I): CB 37.048 37.048 37.521 -0.473 RESID 129 (I): H 7.989 7.989 8.003 -0.014 RESID 130 (Y): N 117.173 117.173 119.433 -2.260 RESID 130 (Y): C 178.253 178.253 177.100 1.153 RESID 130 (Y): CA 55.781 55.781 59.821 -4.040 RESID 130 (Y): CB 35.821 35.821 37.797 -1.976 RESID 130 (Y): H 7.165 7.165 7.628 -0.463 RESID 131 (K): N 116.783 116.783 119.405 -2.622 RESID 131 (K): C 177.704 177.704 178.720 -1.016 RESID 131 (K): CA 59.987 59.987 59.815 0.172 RESID 131 (K): CB 31.065 31.065 32.233 -1.168 RESID 131 (K): H 7.893 7.893 7.787 0.106 RESID 132 (R): N 118.109 118.109 119.870 -1.761 RESID 132 (R): C 179.163 179.163 178.867 0.296 RESID 132 (R): CA 59.443 59.443 59.369 0.074 RESID 132 (R): CB 28.311 28.311 29.698 -1.387 RESID 132 (R): H 7.444 7.444 7.801 -0.357 RESID 133 (W): N 122.208 122.208 118.765 3.443 RESID 133 (W): C 178.412 178.412 178.875 -0.463 RESID 133 (W): CA 57.982 57.982 58.956 -0.974 RESID 133 (W): CB 28.473 28.473 28.472 0.001 RESID 133 (W): H 7.848 7.848 7.521 0.327 RESID 134 (I): N 119.377 119.377 120.011 -0.634 RESID 134 (I): C 178.229 178.229 178.286 -0.057 RESID 134 (I): CA 64.967 64.967 65.807 -0.840 RESID 134 (I): CB 36.899 36.899 37.489 -0.590 RESID 134 (I): H 8.366 8.366 7.922 0.444 RESID 135 (I): N 121.583 121.583 120.060 1.523 RESID 135 (I): C 178.458 178.458 177.984 0.474 RESID 135 (I): CA 65.759 65.759 65.659 0.100 RESID 135 (I): CB 36.560 36.560 37.649 -1.089 RESID 135 (I): H 8.721 8.721 8.098 0.623 RESID 136 (L): N 122.910 122.910 119.824 3.086 RESID 136 (L): C 180.667 180.667 179.317 1.350 RESID 136 (L): CA 58.390 58.390 58.032 0.358 RESID 136 (L): CB 40.278 40.278 41.226 -0.948 RESID 136 (L): H 8.195 8.195 8.273 -0.078 RESID 137 (G): N 108.295 108.295 107.391 0.904 RESID 137 (G): C 175.559 175.559 176.175 -0.616 RESID 137 (G): CA 47.061 47.061 47.150 -0.089 RESID 137 (G): H 8.105 8.105 8.031 0.074 RESID 138 (L): N 123.082 123.082 122.822 0.260 RESID 138 (L): C 178.850 178.850 178.807 0.043 RESID 138 (L): CA 57.568 57.568 57.758 -0.190 RESID 138 (L): CB 40.986 40.986 41.337 -0.351 RESID 138 (L): H 9.333 9.333 8.265 1.068 RESID 139 (N): N 117.938 117.938 117.604 0.334 RESID 139 (N): C 177.742 177.742 177.525 0.217 RESID 139 (N): CA 56.583 56.583 56.351 0.232 RESID 139 (N): CB 38.574 38.574 38.277 0.297 RESID 139 (N): H 8.607 8.607 8.348 0.259 RESID 140 (K): N 119.634 119.634 120.501 -0.867 RESID 140 (K): C 178.941 178.941 179.107 -0.166 RESID 140 (K): CA 59.532 59.532 59.407 0.125 RESID 140 (K): CB 31.590 31.590 32.373 -0.783 RESID 140 (K): H 7.489 7.489 7.547 -0.058 RESID 141 (I): N 120.495 120.495 120.132 0.363 RESID 141 (I): C 178.242 178.242 177.902 0.340 RESID 141 (I): CA 64.715 64.715 65.357 -0.642 RESID 141 (I): CB 37.361 37.361 38.064 -0.703 RESID 141 (I): H 7.820 7.820 7.968 -0.148 RESID 142 (V): N 118.963 118.963 118.981 -0.018 RESID 142 (V): C 178.837 178.837 177.935 0.902 RESID 142 (V): CA 65.102 65.102 65.772 -0.670 RESID 142 (V): CB 30.802 30.802 31.309 -0.507 RESID 142 (V): H 8.420 8.420 8.197 0.223 RESID 143 (R): N 118.110 118.110 119.041 -0.931 RESID 143 (R): C 177.905 177.905 178.257 -0.352 RESID 143 (R): CA 58.020 58.020 58.721 -0.701 RESID 143 (R): CB 29.103 29.103 30.635 -1.532 RESID 143 (R): H 7.513 7.513 8.071 -0.558 RESID 144 (M): N 118.063 118.063 115.561 2.502 RESID 144 (M): CA 57.002 57.002 56.922 0.079 RESID 144 (M): CB 31.937 31.937 33.307 -1.370 RESID 144 (M): H 7.708 7.708 7.634 0.074 RESID 150 (I): C 175.950 175.950 177.457 -1.507 RESID 150 (I): CA 54.937 54.937 62.698 -7.761 RESID 151 (L): N 121.739 121.739 122.594 -0.855 RESID 151 (L): C 179.081 179.081 177.471 1.610 RESID 151 (L): CA 57.887 57.887 57.555 0.332 RESID 151 (L): CB 40.276 40.276 42.209 -1.933 RESID 151 (L): H 8.088 8.088 8.185 -0.097 RESID 152 (D): N 116.919 116.919 117.251 -0.332 RESID 152 (D): CA 54.733 54.733 53.943 0.790 RESID 152 (D): CB 37.577 37.577 41.767 -4.190 RESID 152 (D): H 8.280 8.280 7.850 0.430 RESID 154 (R): C 175.767 175.767 175.141 0.626 RESID 154 (R): CA 53.765 53.765 54.127 -0.362 RESID 154 (R): CB 31.828 31.828 33.116 -1.288 RESID 155 (Q): N 127.597 127.597 126.202 1.395 RESID 155 (Q): C 177.138 177.138 175.148 1.990 RESID 155 (Q): CA 55.402 55.402 55.930 -0.528 RESID 155 (Q): CB 26.369 26.369 29.398 -3.029 RESID 155 (Q): H 7.702 7.702 7.750 -0.048 RESID 156 (G): N 116.971 116.971 112.632 4.339 RESID 156 (G): C 173.487 173.487 174.987 -1.500 RESID 156 (G): CA 44.620 44.620 43.057 1.563 RESID 156 (G): H 9.766 9.766 8.480 1.286 RESID 157 (P): C 177.024 177.024 177.039 -0.015 RESID 157 (P): CA 65.236 65.236 64.707 0.529 RESID 158 (K): N 115.398 115.398 114.632 0.766 RESID 158 (K): C 175.647 175.647 175.606 0.041 RESID 158 (K): CA 53.552 53.552 55.188 -1.636 RESID 158 (K): CB 31.288 31.288 33.064 -1.776 RESID 158 (K): H 8.449 8.449 8.000 0.449 RESID 159 (E): N 126.015 126.015 121.588 4.427 RESID 159 (E): C 174.613 174.613 174.821 -0.208 RESID 159 (E): CA 53.094 53.094 53.544 -0.450 RESID 159 (E): CB 30.960 30.960 29.257 1.703 RESID 159 (E): H 6.965 6.965 7.548 -0.583 RESID 160 (P): C 177.549 177.549 177.282 0.267 RESID 160 (P): CA 62.981 62.981 63.190 -0.209 RESID 160 (P): CB 31.569 31.569 32.196 -0.627 RESID 161 (F): N 128.330 128.330 124.977 3.353 RESID 161 (F): C 176.802 176.802 176.923 -0.121 RESID 161 (F): CA 62.509 62.509 62.282 0.227 RESID 161 (F): CB 38.425 38.425 39.764 -1.339 RESID 161 (F): H 9.365 9.365 9.167 0.198 RESID 162 (R): N 115.935 115.935 117.771 -1.836 RESID 162 (R): C 177.306 177.306 177.751 -0.445 RESID 162 (R): CA 59.309 59.309 59.191 0.118 RESID 162 (R): CB 28.973 28.973 29.027 -0.054 RESID 162 (R): H 8.955 8.955 8.490 0.465 RESID 163 (D): N 119.341 119.341 120.838 -1.497 RESID 163 (D): C 178.200 178.200 178.053 0.147 RESID 163 (D): CA 56.673 56.673 56.894 -0.221 RESID 163 (D): CB 39.404 39.404 40.489 -1.085 RESID 163 (D): H 6.915 6.915 7.774 -0.859 RESID 164 (Y): N 124.517 124.517 122.077 2.440 RESID 164 (Y): C 176.010 176.010 176.894 -0.884 RESID 164 (Y): CA 59.022 59.022 61.238 -2.216 RESID 164 (Y): CB 37.334 37.334 38.039 -0.705 RESID 164 (Y): H 7.449 7.449 7.611 -0.162 RESID 165 (V): N 120.308 120.308 118.801 1.507 RESID 165 (V): C 177.809 177.809 177.591 0.218 RESID 165 (V): CA 66.119 66.119 66.759 -0.640 RESID 165 (V): CB 30.516 30.516 31.110 -0.594 RESID 165 (V): H 8.233 8.233 7.914 0.319 RESID 166 (D): N 118.556 118.556 119.057 -0.501 RESID 166 (D): C 178.967 178.967 178.293 0.674 RESID 166 (D): CA 57.397 57.397 57.526 -0.129 RESID 166 (D): CB 40.402 40.402 40.833 -0.431 RESID 166 (D): H 7.477 7.477 7.772 -0.295 RESID 167 (R): N 119.305 119.305 119.639 -0.334 RESID 167 (R): C 179.130 179.130 178.455 0.675 RESID 167 (R): CA 59.632 59.632 58.556 1.076 RESID 167 (R): CB 29.301 29.301 29.706 -0.405 RESID 167 (R): H 7.763 7.763 7.843 -0.080 RESID 168 (F): N 124.615 124.615 121.579 3.036 RESID 168 (F): CA 61.879 61.879 61.413 0.466 RESID 168 (F): H 8.964 8.964 8.524 0.440 RESID 193 (N): C 175.073 175.073 173.956 1.117 RESID 193 (N): CA 52.412 52.412 52.264 0.148 RESID 193 (N): CB 37.527 37.527 39.538 -2.010 RESID 194 (A): N 124.930 124.930 122.880 2.050 RESID 194 (A): C 175.707 175.707 175.845 -0.138 RESID 194 (A): CA 51.299 51.299 52.191 -0.892 RESID 194 (A): CB 17.885 17.885 19.638 -1.753 RESID 194 (A): H 7.170 7.170 7.481 -0.311 RESID 195 (N): N 119.594 119.594 117.476 2.118 RESID 195 (N): C 172.979 172.979 175.274 -2.295 RESID 195 (N): CA 50.967 50.967 51.572 -0.605 RESID 195 (N): CB 34.808 34.808 37.429 -2.621 RESID 195 (N): H 8.983 8.983 8.282 0.701 RESID 196 (P): C 178.957 178.957 177.760 1.197 RESID 196 (P): CA 66.313 66.313 66.104 0.209 RESID 196 (P): CB 31.188 31.188 31.776 -0.589 RESID 197 (D): N 115.874 115.874 116.131 -0.257 RESID 197 (D): C 179.114 179.114 178.206 0.908 RESID 197 (D): CA 56.882 56.882 56.705 0.177 RESID 197 (D): CB 40.320 40.320 40.170 0.150 RESID 197 (D): H 7.625 7.625 8.223 -0.598 RESID 198 (C): N 116.924 116.924 119.818 -2.894 RESID 198 (C): C 176.465 176.465 176.044 0.421 RESID 198 (C): CA 63.169 63.169 61.505 1.664 RESID 198 (C): CB 27.167 27.167 27.982 -0.815 RESID 198 (C): H 8.464 8.464 9.200 -0.736 RESID 199 (K): N 122.133 122.133 121.581 0.552 RESID 199 (K): C 178.115 178.115 178.368 -0.253 RESID 199 (K): CA 60.964 60.964 60.218 0.746 RESID 199 (K): CB 31.361 31.361 32.446 -1.085 RESID 199 (K): H 9.412 9.412 8.559 0.853 RESID 200 (T): N 113.262 113.262 112.098 1.164 RESID 200 (T): C 176.415 176.415 176.653 -0.238 RESID 200 (T): CA 66.219 66.219 65.589 0.630 RESID 200 (T): CB 68.297 68.297 68.600 -0.303 RESID 200 (T): H 7.494 7.494 7.646 -0.152 RESID 201 (I): N 122.732 122.732 121.271 1.461 RESID 201 (I): C 178.415 178.415 177.961 0.454 RESID 201 (I): CA 63.967 63.967 64.047 -0.080 RESID 201 (I): CB 37.242 37.242 37.808 -0.566 RESID 201 (I): H 6.728 6.728 7.084 -0.356 RESID 202 (L): N 119.251 119.251 120.356 -1.105 RESID 202 (L): C 180.658 180.658 178.932 1.726 RESID 202 (L): CA 57.064 57.064 57.706 -0.642 RESID 202 (L): CB 40.987 40.987 41.418 -0.431 RESID 202 (L): H 8.385 8.385 8.468 -0.083 RESID 203 (K): N 119.240 119.240 118.582 0.658 RESID 203 (K): C 178.347 178.347 177.097 1.250 RESID 203 (K): CA 58.297 58.297 57.954 0.343 RESID 203 (K): CB 30.704 30.704 32.540 -1.836 RESID 203 (K): H 8.395 8.395 8.466 -0.071 RESID 204 (A): N 120.584 120.584 121.087 -0.503 RESID 204 (A): C 178.811 178.811 177.589 1.222 RESID 204 (A): CA 52.939 52.939 51.774 1.165 RESID 204 (A): CB 17.462 17.462 19.315 -1.853 RESID 204 (A): H 7.115 7.115 7.423 -0.308 RESID 205 (L): N 118.684 118.684 120.437 -1.753 RESID 205 (L): C 178.468 178.468 177.435 1.033 RESID 205 (L): CA 55.890 55.890 54.343 1.547 RESID 205 (L): CB 41.404 41.404 42.405 -1.001 RESID 205 (L): H 7.352 7.352 7.240 0.112 RESID 206 (G): N 104.984 104.984 107.456 -2.472 RESID 206 (G): C 171.732 171.732 174.929 -3.197 RESID 206 (G): CA 43.912 43.912 44.330 -0.418 RESID 206 (G): H 7.381 7.381 8.432 -1.051 RESID 207 (P): C 178.227 178.227 177.602 0.625 RESID 207 (P): CA 63.017 63.017 63.916 -0.899 RESID 207 (P): CB 30.945 30.945 32.107 -1.162 RESID 208 (G): N 110.320 110.320 107.045 3.275 RESID 208 (G): C 174.622 174.622 173.612 1.010 RESID 208 (G): CA 44.911 44.911 44.477 0.434 RESID 208 (G): H 8.686 8.686 8.294 0.392 RESID 209 (A): N 123.707 123.707 124.490 -0.783 RESID 209 (A): C 177.737 177.737 177.214 0.523 RESID 209 (A): CA 52.003 52.003 52.431 -0.428 RESID 209 (A): CB 18.744 18.744 19.280 -0.536 RESID 209 (A): H 7.150 7.150 7.810 -0.660 RESID 210 (T): N 113.619 113.619 114.600 -0.981 RESID 210 (T): C 175.876 175.876 175.925 -0.049 RESID 210 (T): CA 60.024 60.024 61.328 -1.304 RESID 210 (T): CB 70.901 70.901 70.077 0.824 RESID 210 (T): H 8.527 8.527 7.864 0.663 RESID 211 (L): N 122.955 122.955 123.089 -0.134 RESID 211 (L): C 179.156 179.156 179.036 0.120 RESID 211 (L): CA 57.708 57.708 58.908 -1.200 RESID 211 (L): CB 40.105 40.105 41.680 -1.575 RESID 211 (L): H 8.744 8.744 8.701 0.043 RESID 212 (E): N 117.895 117.895 118.941 -1.046 RESID 212 (E): C 179.562 179.562 178.976 0.586 RESID 212 (E): CA 59.890 59.890 59.875 0.015 RESID 212 (E): CB 28.175 28.175 29.201 -1.026 RESID 212 (E): H 8.475 8.475 8.775 -0.300 RESID 213 (E): N 120.952 120.952 119.416 1.536 RESID 213 (E): C 180.145 180.145 179.111 1.034 RESID 213 (E): CA 58.972 58.972 59.092 -0.120 RESID 213 (E): CB 28.702 28.702 29.170 -0.468 RESID 213 (E): H 7.697 7.697 7.587 0.110 RESID 214 (M): N 120.336 120.336 119.631 0.705 RESID 214 (M): C 177.479 177.479 178.379 -0.900 RESID 214 (M): CA 59.799 59.799 59.888 -0.089 RESID 214 (M): CB 32.189 32.189 32.584 -0.395 RESID 214 (M): H 8.425 8.425 8.406 0.019 RESID 215 (M): N 117.288 117.288 119.314 -2.026 RESID 215 (M): C 179.727 179.727 178.152 1.575 RESID 215 (M): CA 58.940 58.940 58.655 0.285 RESID 215 (M): CB 31.779 31.779 32.145 -0.366 RESID 215 (M): H 8.724 8.724 8.402 0.322 RESID 216 (T): N 117.071 117.071 115.321 1.750 RESID 216 (T): C 176.723 176.723 177.225 -0.502 RESID 216 (T): CA 66.075 66.075 66.582 -0.507 RESID 216 (T): CB 68.086 68.086 68.676 -0.590 RESID 216 (T): H 8.249 8.249 7.999 0.250 RESID 217 (A): N 123.326 123.326 124.525 -1.199 RESID 217 (A): C 179.598 179.598 178.607 0.991 RESID 217 (A): CA 54.428 54.428 54.456 -0.028 RESID 217 (A): CB 18.026 18.026 18.503 -0.477 RESID 217 (A): H 7.888 7.888 8.168 -0.280 RESID 218 (C): N 111.345 111.345 116.222 -4.877 RESID 218 (C): C 175.569 175.569 174.104 1.465 RESID 218 (C): CA 59.945 59.945 57.860 2.085 RESID 218 (C): CB 27.627 27.627 28.330 -0.703 RESID 218 (C): H 7.323 7.323 7.637 -0.314 RESID 219 (Q): N 122.489 122.489 121.884 0.605 RESID 219 (Q): C 176.515 176.515 176.329 0.186 RESID 219 (Q): CA 57.867 57.867 57.094 0.773 RESID 219 (Q): CB 27.685 27.685 28.331 -0.646 RESID 219 (Q): H 7.449 7.449 7.400 0.049 RESID 220 (G): N 109.961 109.961 113.720 -3.759 RESID 220 (G): C 174.537 174.537 174.026 0.511 RESID 220 (G): CA 44.908 44.908 45.322 -0.414 RESID 220 (G): H 8.537 8.537 8.724 -0.187 N HA C CA CB H RESID 3 (V): -0.836 ----- -0.306 -1.954 -2.289 -0.004 RESID 4 (Q): 0.307 ----- 1.128 0.030 -1.066 -0.273 RESID 5 (N): 1.517 ----- -0.134 -2.683 -0.960 -0.077 RESID 6 (L): -3.409 ----- 0.744 -0.323 -0.449 -0.581 RESID 7 (Q): -0.430 ----- -0.230 0.170 -0.445 -0.375 RESID 8 (G): 1.368 ----- 0.671 -0.020 ----- 0.191 RESID 9 (Q): 2.894 ----- -0.621 -0.980 -0.808 -0.000 RESID 10 (M): -0.787 ----- -0.109 -0.511 -0.555 -0.226 RESID 11 (V): -1.640 ----- 0.604 0.147 -1.822 0.125 RESID 12 (H): -1.518 ----- ----- 0.729 1.191 -0.023 RESID 13 (Q): -1.000 ----- -0.462 -0.562 0.904 -0.144 RESID 14 (A): -2.504 ----- 0.109 -0.628 -1.570 -0.191 RESID 15 (I): -0.932 ----- -1.881 -0.453 -0.631 -0.241 RESID 16 (S): 0.189 ----- -0.061 -1.587 -0.513 -0.082 RESID 17 (P): ----- ----- 0.780 -0.521 -0.711 ----- RESID 18 (R): -0.751 ----- 0.648 -0.525 -0.419 -0.684 RESID 19 (T): 1.338 ----- -0.645 -1.236 -0.661 0.251 RESID 20 (L): -1.627 ----- 0.132 -0.811 -1.542 -0.555 RESID 21 (N): -1.187 ----- -0.322 -0.291 -0.196 0.137 RESID 22 (A): -1.204 ----- ----- -0.694 -0.777 -0.335 RESID 23 (W): ----- ----- -2.295 -2.194 ----- ----- RESID 24 (V): 0.100 ----- 0.161 -0.027 -0.818 0.026 RESID 25 (K): -2.665 ----- -0.200 -0.567 -1.120 0.161 RESID 26 (V): ----- ----- -0.679 -1.220 ----- ----- RESID 27 (V): 1.221 ----- 1.279 -0.742 ----- -0.085 RESID 28 (E): 2.121 ----- -0.779 -0.423 -0.372 0.605 RESID 29 (E): -2.388 ----- -0.307 -0.154 -0.342 -0.038 RESID 30 (K): -4.120 ----- 0.979 0.950 1.551 0.016 RESID 31 (A): 0.215 ----- -2.728 -1.856 -2.002 0.474 RESID 32 (F): -4.028 ----- 0.076 1.665 -1.403 -1.027 RESID 33 (S): -4.235 ----- -0.890 -0.731 -0.629 -0.448 RESID 34 (P): ----- ----- 0.161 0.297 -1.026 ----- RESID 35 (E): -1.584 ----- -1.146 -0.632 -0.332 -0.271 RESID 36 (V): -1.465 ----- -1.028 -1.445 -1.066 0.334 RESID 37 (I): -0.864 ----- 0.413 0.178 -1.474 -0.087 RESID 38 (P): ----- ----- 1.136 -1.238 -1.998 ----- RESID 39 (M): -0.532 ----- -1.008 -2.040 -1.575 -0.465 RESID 40 (F): 0.108 ----- 1.958 0.050 -1.337 -0.114 RESID 41 (S): -1.553 ----- -0.755 0.918 ----- 0.235 RESID 42 (A): -2.694 ----- 0.262 -0.464 -1.144 0.135 RESID 43 (L): ----- ----- -1.430 -1.217 ----- ----- RESID 44 (S): -2.320 ----- 0.344 -0.001 0.200 -0.433 RESID 45 (E): 1.640 ----- 0.507 0.127 -0.908 -0.160 RESID 46 (G): 3.479 ----- 0.524 0.115 ----- 0.738 RESID 47 (A): -4.499 ----- 1.169 0.668 -0.091 -0.055 RESID 48 (T): -6.459 ----- -0.057 -0.793 0.268 0.728 RESID 49 (P): ----- ----- -1.597 0.430 -1.938 ----- RESID 50 (Q): -1.012 ----- 1.083 0.603 0.020 -0.144 RESID 51 (D): 0.124 ----- -0.868 -0.113 0.139 0.170 RESID 52 (L): 0.182 ----- -0.149 -0.385 -2.421 -0.341 RESID 53 (N): 0.926 ----- 0.241 -0.072 -1.346 0.206 RESID 54 (T): 1.667 ----- 0.419 0.044 -1.062 0.303 RESID 55 (M): 0.251 ----- 0.100 1.898 0.148 -0.097 RESID 56 (L): 1.468 ----- -0.559 0.254 -1.191 0.521 RESID 57 (N): -1.821 ----- -0.917 -1.681 -1.175 -0.240 RESID 58 (T): -3.098 ----- -0.781 -1.332 -0.250 -0.318 RESID 59 (V): 4.647 ----- -0.209 2.915 -0.560 -0.250 RESID 60 (G): 2.201 ----- -0.756 -2.304 ----- 0.710 RESID 61 (G): 0.579 ----- -1.463 -1.164 ----- -0.163 RESID 62 (H): -2.947 ----- ----- -0.498 0.283 0.486 RESID 63 (Q): -4.376 ----- 0.930 1.042 -1.053 0.407 RESID 64 (A): 0.360 ----- 1.548 -0.107 -0.915 0.086 RESID 65 (A): 0.351 ----- -0.052 -0.727 -1.180 -0.317 RESID 66 (M): -2.925 ----- 1.257 -1.785 -2.425 -0.211 RESID 67 (Q): 0.575 ----- 0.196 -0.071 -0.925 -0.076 RESID 68 (M): 0.608 ----- 0.707 1.017 -0.168 -0.111 RESID 69 (L): 3.066 ----- -0.462 0.439 -0.527 -0.198 RESID 70 (K): -0.739 ----- 0.282 -0.732 -1.505 -0.041 RESID 71 (E): 1.043 ----- 0.101 -0.372 -1.144 0.194 RESID 72 (T): 0.707 ----- -0.560 -0.159 -0.457 0.080 RESID 73 (I): -0.023 ----- -0.907 -0.225 -0.803 -0.445 RESID 74 (N): -1.092 ----- 0.769 -0.468 -0.795 -0.448 RESID 75 (E): 1.402 ----- 0.640 -0.607 -1.293 -0.014 RESID 76 (E): 1.503 ----- 0.901 -0.364 -2.010 -0.033 RESID 77 (A): 2.858 ----- -0.208 -0.583 -1.428 0.363 RESID 78 (A): -1.041 ----- 1.573 -0.511 -1.611 -0.250 RESID 79 (E): 2.298 ----- 0.103 -1.668 -1.398 0.039 RESID 80 (W): -0.421 ----- 1.806 0.925 -0.963 -0.309 RESID 81 (D): 1.969 ----- -0.044 -0.103 -0.875 -0.003 RESID 82 (R): 1.511 ----- -0.029 0.584 -0.465 0.393 RESID 83 (L): -0.435 ----- -0.814 -1.481 -1.036 -0.344 RESID 84 (H): 2.498 ----- ----- -0.149 -2.335 -0.300 RESID 85 (P): ----- ----- 0.122 0.304 -1.331 ----- RESID 86 (V): 0.076 ----- 0.785 -1.384 -0.234 -0.140 RESID 87 (H): 1.931 ----- ----- 0.363 -1.095 0.366 RESID 88 (A): -1.424 ----- -0.283 -0.652 -0.884 0.041 RESID 89 (G): 1.115 ----- -1.669 -0.225 ----- -0.124 RESID 90 (P): ----- ----- 0.969 0.081 -1.101 ----- RESID 91 (I): 0.570 ----- -0.594 0.354 0.217 0.026 RESID 92 (A): 0.220 ----- -1.885 -0.853 -1.494 -0.128 RESID 93 (P): ----- ----- 1.092 -1.011 -1.260 ----- RESID 94 (G): 8.414 ----- 0.456 0.061 ----- 0.502 RESID 95 (Q): 1.310 ----- 0.183 -0.543 -1.984 -0.069 RESID 96 (M): 0.873 ----- 0.589 0.753 -1.599 0.028 RESID 97 (R): -1.779 ----- -0.575 -1.569 -1.645 0.182 RESID 98 (E): -0.605 ----- -0.941 -1.300 -0.878 -0.313 RESID 99 (P): ----- ----- 0.774 0.118 ----- ----- RESID 100 (R): 1.384 ----- 0.033 -2.805 -2.576 1.049 RESID 101 (G): 8.300 ----- -0.024 0.598 ----- 2.370 RESID 102 (S): -0.992 ----- 0.837 -1.345 -1.450 0.608 RESID 103 (D): 0.327 ----- 1.795 -0.678 0.289 -0.085 RESID 104 (I): 7.035 ----- -3.823 1.246 -1.716 -0.095 RESID 105 (A): -5.641 ----- -0.043 -1.600 -1.697 -0.664 RESID 106 (G): -3.721 ----- -1.704 -1.213 ----- -0.485 RESID 107 (T): -2.720 ----- 1.299 -1.561 -0.834 0.239 RESID 108 (T): -9.184 ----- 0.000 -1.494 -0.702 -0.529 RESID 109 (S): -3.492 ----- 0.596 -2.575 0.451 -0.729 RESID 110 (T): -1.335 ----- -0.576 -1.109 0.159 0.516 RESID 111 (L): 3.473 ----- -0.121 -0.520 -0.890 0.059 RESID 112 (Q): -2.435 ----- 0.923 0.031 -1.074 -0.657 RESID 113 (E): 1.483 ----- -1.295 -0.942 -0.792 -0.071 RESID 114 (Q): -1.222 ----- -0.430 0.098 -2.048 -0.263 RESID 115 (I): -1.609 ----- 1.402 0.159 -0.352 -0.102 RESID 116 (G): 3.106 ----- 0.481 -0.070 ----- -0.028 RESID 117 (W): 0.374 ----- 0.680 2.565 -2.817 0.445 RESID 118 (M): -1.130 ----- 0.186 0.452 0.974 0.126 RESID 119 (T): -2.992 ----- -0.771 -0.867 0.384 0.041 RESID 120 (H): 0.877 ----- ----- 0.210 -3.126 -0.616 RESID 121 (N): 0.173 ----- -0.827 -1.289 0.882 -0.074 RESID 123 (P): ----- ----- 1.470 0.452 -0.485 ----- RESID 124 (I): 0.884 ----- 1.470 1.547 -0.661 -0.466 RESID 125 (P): ----- ----- -0.248 0.294 -2.171 ----- RESID 126 (V): -2.283 ----- -0.595 -0.375 -0.625 0.859 RESID 127 (G): -2.378 ----- -1.054 -0.495 ----- -0.956 RESID 128 (E): -0.488 ----- 0.621 -1.284 -1.006 -0.024 RESID 129 (I): 1.202 ----- -1.120 -0.167 -0.473 -0.014 RESID 130 (Y): -2.260 ----- 1.153 -4.040 -1.976 -0.463 RESID 131 (K): -2.622 ----- -1.016 0.172 -1.168 0.106 RESID 132 (R): -1.761 ----- 0.296 0.074 -1.387 -0.357 RESID 133 (W): 3.443 ----- -0.463 -0.974 0.001 0.327 RESID 134 (I): -0.634 ----- -0.057 -0.840 -0.590 0.444 RESID 135 (I): 1.523 ----- 0.474 0.100 -1.089 0.623 RESID 136 (L): 3.086 ----- 1.350 0.358 -0.948 -0.078 RESID 137 (G): 0.904 ----- -0.616 -0.089 ----- 0.074 RESID 138 (L): 0.260 ----- 0.043 -0.190 -0.351 1.068 RESID 139 (N): 0.334 ----- 0.217 0.232 0.297 0.259 RESID 140 (K): -0.867 ----- -0.166 0.125 -0.783 -0.058 RESID 141 (I): 0.363 ----- 0.340 -0.642 -0.703 -0.148 RESID 142 (V): -0.018 ----- 0.902 -0.670 -0.507 0.223 RESID 143 (R): -0.931 ----- -0.352 -0.701 -1.532 -0.558 RESID 144 (M): 2.502 ----- ----- 0.079 -1.370 0.074 RESID 150 (I): ----- ----- -1.507 -7.761 ----- ----- RESID 151 (L): -0.855 ----- 1.610 0.332 -1.933 -0.097 RESID 152 (D): -0.332 ----- ----- 0.790 -4.190 0.430 RESID 154 (R): ----- ----- 0.626 -0.362 -1.288 ----- RESID 155 (Q): 1.395 ----- 1.990 -0.528 -3.029 -0.048 RESID 156 (G): 4.339 ----- -1.500 1.563 ----- 1.286 RESID 157 (P): ----- ----- -0.015 0.529 ----- ----- RESID 158 (K): 0.766 ----- 0.041 -1.636 -1.776 0.449 RESID 159 (E): 4.427 ----- -0.208 -0.450 1.703 -0.583 RESID 160 (P): ----- ----- 0.267 -0.209 -0.627 ----- RESID 161 (F): 3.353 ----- -0.121 0.227 -1.339 0.198 RESID 162 (R): -1.836 ----- -0.445 0.118 -0.054 0.465 RESID 163 (D): -1.497 ----- 0.147 -0.221 -1.085 -0.859 RESID 164 (Y): 2.440 ----- -0.884 -2.216 -0.705 -0.162 RESID 165 (V): 1.507 ----- 0.218 -0.640 -0.594 0.319 RESID 166 (D): -0.501 ----- 0.674 -0.129 -0.431 -0.295 RESID 167 (R): -0.334 ----- 0.675 1.076 -0.405 -0.080 RESID 168 (F): 3.036 ----- ----- 0.466 ----- 0.440 RESID 193 (N): ----- ----- 1.117 0.148 -2.010 ----- RESID 194 (A): 2.050 ----- -0.138 -0.892 -1.753 -0.311 RESID 195 (N): 2.118 ----- -2.295 -0.605 -2.621 0.701 RESID 196 (P): ----- ----- 1.197 0.209 -0.589 ----- RESID 197 (D): -0.257 ----- 0.908 0.177 0.150 -0.598 RESID 198 (C): -2.894 ----- 0.421 1.664 -0.815 -0.736 RESID 199 (K): 0.552 ----- -0.253 0.746 -1.085 0.853 RESID 200 (T): 1.164 ----- -0.238 0.630 -0.303 -0.152 RESID 201 (I): 1.461 ----- 0.454 -0.080 -0.566 -0.356 RESID 202 (L): -1.105 ----- 1.726 -0.642 -0.431 -0.083 RESID 203 (K): 0.658 ----- 1.250 0.343 -1.836 -0.071 RESID 204 (A): -0.503 ----- 1.222 1.165 -1.853 -0.308 RESID 205 (L): -1.753 ----- 1.033 1.547 -1.001 0.112 RESID 206 (G): -2.472 ----- -3.197 -0.418 ----- -1.051 RESID 207 (P): ----- ----- 0.625 -0.899 -1.162 ----- RESID 208 (G): 3.275 ----- 1.010 0.434 ----- 0.392 RESID 209 (A): -0.783 ----- 0.523 -0.428 -0.536 -0.660 RESID 210 (T): -0.981 ----- -0.049 -1.304 0.824 0.663 RESID 211 (L): -0.134 ----- 0.120 -1.200 -1.575 0.043 RESID 212 (E): -1.046 ----- 0.586 0.015 -1.026 -0.300 RESID 213 (E): 1.536 ----- 1.034 -0.120 -0.468 0.110 RESID 214 (M): 0.705 ----- -0.900 -0.089 -0.395 0.019 RESID 215 (M): -2.026 ----- 1.575 0.285 -0.366 0.322 RESID 216 (T): 1.750 ----- -0.502 -0.507 -0.590 0.250 RESID 217 (A): -1.199 ----- 0.991 -0.028 -0.477 -0.280 RESID 218 (C): -4.877 ----- 1.465 2.085 -0.703 -0.314 RESID 219 (Q): 0.605 ----- 0.186 0.773 -0.646 0.049 RESID 220 (G): -3.759 ----- 0.511 -0.414 ----- -0.187 DATA CS_STAT_INFO N RMS: 2.441 ppm Count: 168 Average Difference: 0.084 +/- 2.447 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.975 ppm Count: 179 Average Difference: -0.059 +/- 0.976 ppm DATA CS_STAT_INFO CA RMS: 1.157 ppm Count: 188 Average Difference: 0.332 +/- 1.111 ppm DATA CS_STAT_INFO CB RMS: 1.296 ppm Count: 164 Average Difference: 0.933 +/- 0.901 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 168 Average Difference: 0.004 +/- 0.446 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 118.256 3.541 RESID 2 (I): C 175.076 175.076 174.372 0.704 RESID 2 (I): CA 60.065 60.065 58.584 1.481 RESID 2 (I): CB 36.922 36.922 39.856 -2.934 RESID 2 (I): H 8.833 8.833 8.089 0.744 RESID 3 (V): N 123.386 123.386 124.109 -0.723 RESID 3 (V): C 173.600 173.600 173.990 -0.390 RESID 3 (V): CA 58.889 58.889 60.279 -1.390 RESID 3 (V): CB 34.329 34.329 36.357 -2.028 RESID 3 (V): H 8.866 8.866 8.969 -0.103 RESID 4 (Q): N 122.509 122.509 122.083 0.426 RESID 4 (Q): C 176.878 176.878 176.141 0.737 RESID 4 (Q): CA 54.598 54.598 54.495 0.103 RESID 4 (Q): CB 29.830 29.830 30.515 -0.685 RESID 4 (Q): H 8.295 8.295 8.491 -0.196 RESID 5 (N): N 124.919 124.919 123.127 1.792 RESID 5 (N): C 177.265 177.265 177.313 -0.048 RESID 5 (N): CA 50.735 50.735 53.448 -2.713 RESID 5 (N): CB 38.044 38.044 38.941 -0.897 RESID 5 (N): H 8.826 8.826 8.921 -0.095 RESID 6 (L): N 119.054 119.054 123.029 -3.975 RESID 6 (L): C 178.117 178.117 177.120 0.997 RESID 6 (L): CA 57.091 57.091 57.448 -0.357 RESID 6 (L): CB 40.486 40.486 41.512 -1.026 RESID 6 (L): H 8.122 8.122 8.661 -0.539 RESID 7 (Q): N 116.418 116.418 117.058 -0.640 RESID 7 (Q): C 176.219 176.219 176.187 0.032 RESID 7 (Q): CA 55.744 55.744 55.656 0.088 RESID 7 (Q): CB 27.704 27.704 28.378 -0.674 RESID 7 (Q): H 7.508 7.508 7.923 -0.415 RESID 8 (G): N 108.195 108.195 106.021 2.174 RESID 8 (G): C 174.173 174.173 173.583 0.590 RESID 8 (G): CA 44.989 44.989 44.958 0.031 RESID 8 (G): H 8.030 8.030 7.679 0.351 RESID 9 (Q): N 120.479 120.479 119.529 0.950 RESID 9 (Q): C 175.131 175.131 175.372 -0.241 RESID 9 (Q): CA 53.889 53.889 55.392 -1.503 RESID 9 (Q): CB 28.735 28.735 29.617 -0.882 RESID 9 (Q): H 7.856 7.856 8.022 -0.166 RESID 10 (M): N 121.290 121.290 124.026 -2.736 RESID 10 (M): C 175.928 175.928 175.676 0.252 RESID 10 (M): CA 53.759 53.759 55.325 -1.566 RESID 10 (M): CB 30.347 30.347 31.642 -1.295 RESID 10 (M): H 8.403 8.403 8.534 -0.131 RESID 11 (V): N 120.364 120.364 121.474 -1.110 RESID 11 (V): C 174.208 174.208 173.743 0.465 RESID 11 (V): CA 59.235 59.235 58.549 0.686 RESID 11 (V): CB 34.606 34.606 36.617 -2.011 RESID 11 (V): H 9.036 9.036 8.754 0.282 RESID 12 (H): N 121.877 121.877 123.533 -1.656 RESID 12 (H): CA 56.827 56.827 56.442 0.385 RESID 12 (H): CB 31.713 31.713 30.669 1.044 RESID 12 (H): H 8.642 8.642 8.694 -0.052 RESID 13 (Q): N 126.102 126.102 126.749 -0.647 RESID 13 (Q): C 173.703 173.703 174.363 -0.660 RESID 13 (Q): CA 53.626 53.626 54.340 -0.714 RESID 13 (Q): CB 31.524 31.524 30.866 0.658 RESID 13 (Q): H 7.905 7.905 7.968 -0.063 RESID 14 (A): N 125.798 125.798 126.265 -0.467 RESID 14 (A): C 178.115 178.115 177.866 0.249 RESID 14 (A): CA 51.739 51.739 52.264 -0.525 RESID 14 (A): CB 18.009 18.009 19.608 -1.599 RESID 14 (A): H 8.248 8.248 8.404 -0.156 RESID 15 (I): N 121.853 121.853 122.421 -0.568 RESID 15 (I): C 174.670 174.670 176.809 -2.139 RESID 15 (I): CA 61.604 61.604 61.087 0.518 RESID 15 (I): CB 37.613 37.613 37.349 0.264 RESID 15 (I): H 8.207 8.207 8.516 -0.309 RESID 16 (S): N 123.681 123.681 123.463 0.218 RESID 16 (S): C 174.298 174.298 174.194 0.104 RESID 16 (S): CA 55.823 55.823 57.387 -1.564 RESID 16 (S): CB 63.057 63.057 63.654 -0.597 RESID 16 (S): H 8.391 8.391 8.442 -0.051 RESID 17 (P): C 178.827 178.827 178.318 0.509 RESID 17 (P): CA 65.038 65.038 65.439 -0.401 RESID 17 (P): CB 31.142 31.142 31.869 -0.727 RESID 18 (R): N 116.467 116.467 117.235 -0.768 RESID 18 (R): C 179.351 179.351 178.615 0.736 RESID 18 (R): CA 58.853 58.853 59.842 -0.989 RESID 18 (R): CB 28.926 28.926 29.878 -0.952 RESID 18 (R): H 7.914 7.914 8.645 -0.731 RESID 19 (T): N 119.838 119.838 118.509 1.329 RESID 19 (T): C 175.796 175.796 176.471 -0.675 RESID 19 (T): CA 65.919 65.919 66.560 -0.641 RESID 19 (T): CB 67.762 67.762 68.630 -0.868 RESID 19 (T): H 7.620 7.620 7.339 0.281 RESID 20 (L): N 121.383 121.383 122.881 -1.498 RESID 20 (L): C 178.591 178.591 178.455 0.136 RESID 20 (L): CA 57.802 57.802 58.284 -0.482 RESID 20 (L): CB 40.426 40.426 41.869 -1.443 RESID 20 (L): H 7.963 7.963 8.492 -0.529 RESID 21 (N): N 116.284 116.284 117.565 -1.281 RESID 21 (N): C 177.526 177.526 177.680 -0.154 RESID 21 (N): CA 55.679 55.679 55.913 -0.234 RESID 21 (N): CB 37.657 37.657 38.157 -0.500 RESID 21 (N): H 8.518 8.518 8.343 0.175 RESID 22 (A): N 122.464 122.464 123.383 -0.919 RESID 22 (A): CA 54.486 54.486 55.203 -0.717 RESID 22 (A): CB 17.409 17.409 18.153 -0.744 RESID 22 (A): H 7.686 7.686 7.955 -0.269 RESID 23 (W): C 175.906 175.906 178.092 -2.186 RESID 23 (W): CA 58.118 58.118 60.005 -1.887 RESID 24 (V): N 118.364 118.364 119.476 -1.112 RESID 24 (V): C 178.306 178.306 177.472 0.834 RESID 24 (V): CA 66.121 66.121 65.794 0.327 RESID 24 (V): CB 30.675 30.675 31.801 -1.126 RESID 24 (V): H 8.211 8.211 8.203 0.008 RESID 25 (K): N 118.058 118.058 120.500 -2.442 RESID 25 (K): C 178.704 178.704 178.506 0.198 RESID 25 (K): CA 58.386 58.386 58.319 0.067 RESID 25 (K): CB 30.792 30.792 31.768 -0.976 RESID 25 (K): H 7.664 7.664 7.538 0.126 RESID 26 (V): C 177.469 177.469 177.942 -0.473 RESID 26 (V): CA 65.601 65.601 66.847 -1.246 RESID 27 (V): N 120.450 120.450 119.081 1.369 RESID 27 (V): C 179.017 179.017 177.765 1.252 RESID 27 (V): CA 65.332 65.332 66.259 -0.927 RESID 27 (V): H 7.267 7.267 7.354 -0.087 RESID 28 (E): N 120.013 120.013 118.953 1.060 RESID 28 (E): C 178.548 178.548 179.315 -0.767 RESID 28 (E): CA 58.829 58.829 59.426 -0.597 RESID 28 (E): CB 28.996 28.996 29.576 -0.580 RESID 28 (E): H 8.152 8.152 7.549 0.603 RESID 29 (E): N 116.341 116.341 117.765 -1.424 RESID 29 (E): C 178.425 178.425 178.611 -0.186 RESID 29 (E): CA 58.074 58.074 57.754 0.320 RESID 29 (E): CB 29.963 29.963 30.279 -0.316 RESID 29 (E): H 8.016 8.016 8.056 -0.040 RESID 30 (K): N 115.917 115.917 119.489 -3.572 RESID 30 (K): C 176.723 176.723 175.702 1.021 RESID 30 (K): CA 54.979 54.979 54.050 0.930 RESID 30 (K): CB 31.428 31.428 30.127 1.301 RESID 30 (K): H 8.305 8.305 8.323 -0.018 RESID 31 (A): N 123.568 123.568 123.261 0.307 RESID 31 (A): C 174.002 174.002 176.638 -2.636 RESID 31 (A): CA 52.659 52.659 54.469 -1.810 RESID 31 (A): CB 16.561 16.561 18.527 -1.966 RESID 31 (A): H 7.776 7.776 7.273 0.503 RESID 32 (F): N 113.734 113.734 117.125 -3.391 RESID 32 (F): C 174.655 174.655 174.572 0.083 RESID 32 (F): CA 57.609 57.609 55.912 1.697 RESID 32 (F): CB 36.684 36.684 38.109 -1.425 RESID 32 (F): H 7.165 7.165 8.113 -0.948 RESID 33 (S): N 114.771 114.771 117.949 -3.178 RESID 33 (S): C 173.330 173.330 174.697 -1.367 RESID 33 (S): CA 56.575 56.575 55.566 1.009 RESID 33 (S): CB 62.710 62.710 64.067 -1.357 RESID 33 (S): H 7.103 7.103 7.541 -0.438 RESID 34 (P): C 178.587 178.587 178.050 0.537 RESID 34 (P): CA 65.758 65.758 65.192 0.566 RESID 34 (P): CB 30.853 30.853 31.699 -0.846 RESID 35 (E): N 116.146 116.146 117.723 -1.577 RESID 35 (E): C 177.344 177.344 178.673 -1.329 RESID 35 (E): CA 58.325 58.325 58.711 -0.386 RESID 35 (E): CB 28.896 28.896 28.948 -0.052 RESID 35 (E): H 8.524 8.524 7.828 0.696 RESID 36 (V): N 117.234 117.234 119.919 -2.685 RESID 36 (V): C 176.812 176.812 177.735 -0.923 RESID 36 (V): CA 64.662 64.662 66.113 -1.451 RESID 36 (V): CB 30.815 30.815 31.701 -0.886 RESID 36 (V): H 8.182 8.182 7.960 0.222 RESID 37 (I): N 119.576 119.576 120.443 -0.867 RESID 37 (I): C 175.364 175.364 174.964 0.400 RESID 37 (I): CA 67.294 67.294 67.113 0.181 RESID 37 (I): CB 34.073 34.073 35.547 -1.474 RESID 37 (I): H 7.438 7.438 7.527 -0.089 RESID 38 (P): C 180.208 180.208 178.923 1.285 RESID 38 (P): CA 64.949 64.949 66.020 -1.071 RESID 38 (P): CB 29.647 29.647 31.385 -1.738 RESID 39 (M): N 116.366 116.366 116.980 -0.614 RESID 39 (M): C 177.328 177.328 178.517 -1.189 RESID 39 (M): CA 57.774 57.774 57.665 0.109 RESID 39 (M): CB 31.107 31.107 31.843 -0.736 RESID 39 (M): H 7.018 7.018 7.572 -0.554 RESID 40 (F): N 120.980 120.980 121.155 -0.175 RESID 40 (F): C 178.739 178.739 177.605 1.134 RESID 40 (F): CA 61.458 61.458 61.441 0.018 RESID 40 (F): CB 37.615 37.615 38.775 -1.160 RESID 40 (F): H 8.748 8.748 9.028 -0.280 RESID 41 (S): N 114.837 114.837 114.944 -0.107 RESID 41 (S): C 175.784 175.784 176.255 -0.471 RESID 41 (S): CA 61.979 61.979 61.412 0.567 RESID 41 (S): H 8.327 8.327 8.078 0.249 RESID 42 (A): N 122.409 122.409 123.769 -1.360 RESID 42 (A): C 180.423 180.423 180.380 0.043 RESID 42 (A): CA 54.191 54.191 54.680 -0.489 RESID 42 (A): CB 17.418 17.418 18.683 -1.265 RESID 42 (A): H 7.703 7.703 7.504 0.199 RESID 43 (L): C 176.663 176.663 178.214 -1.551 RESID 43 (L): CA 55.701 55.701 56.856 -1.155 RESID 44 (S): N 109.630 109.630 112.145 -2.515 RESID 44 (S): C 174.789 174.789 173.362 1.427 RESID 44 (S): CA 57.060 57.060 57.273 -0.213 RESID 44 (S): CB 62.801 62.801 62.271 0.530 RESID 44 (S): H 7.083 7.083 7.514 -0.431 RESID 45 (E): N 125.573 125.573 122.646 2.927 RESID 45 (E): C 178.209 178.209 177.778 0.431 RESID 45 (E): CA 57.828 57.828 57.711 0.117 RESID 45 (E): CB 28.286 28.286 29.599 -1.313 RESID 45 (E): H 7.005 7.005 7.157 -0.152 RESID 46 (G): N 115.883 115.883 112.266 3.617 RESID 46 (G): C 174.335 174.335 173.727 0.608 RESID 46 (G): CA 45.438 45.438 45.252 0.186 RESID 46 (G): H 9.218 9.218 8.563 0.655 RESID 47 (A): N 120.289 120.289 124.800 -4.511 RESID 47 (A): C 178.457 178.457 177.208 1.249 RESID 47 (A): CA 52.699 52.699 52.047 0.652 RESID 47 (A): CB 19.300 19.300 19.454 -0.154 RESID 47 (A): H 7.425 7.425 7.485 -0.060 RESID 48 (T): N 109.456 109.456 116.012 -6.556 RESID 48 (T): C 174.625 174.625 174.758 -0.133 RESID 48 (T): CA 59.497 59.497 60.230 -0.732 RESID 48 (T): CB 68.913 68.913 68.506 0.407 RESID 48 (T): H 8.714 8.714 8.048 0.666 RESID 49 (P): C 176.943 176.943 178.494 -1.551 RESID 49 (P): CA 66.751 66.751 66.338 0.413 RESID 49 (P): CB 29.736 29.736 31.676 -1.940 RESID 50 (Q): N 116.430 116.430 117.280 -0.850 RESID 50 (Q): C 178.919 178.919 177.863 1.056 RESID 50 (Q): CA 59.693 59.693 59.008 0.685 RESID 50 (Q): CB 28.084 28.084 28.002 0.083 RESID 50 (Q): H 8.343 8.343 8.161 0.182 RESID 51 (D): N 120.777 120.777 120.560 0.217 RESID 51 (D): C 178.224 178.224 179.084 -0.860 RESID 51 (D): CA 57.243 57.243 57.364 -0.121 RESID 51 (D): CB 40.659 40.659 40.540 0.119 RESID 51 (D): H 7.911 7.911 7.712 0.199 RESID 52 (L): N 120.348 120.348 119.037 1.311 RESID 52 (L): C 178.982 178.982 178.807 0.175 RESID 52 (L): CA 57.719 57.719 58.223 -0.504 RESID 52 (L): CB 39.370 39.370 41.812 -2.442 RESID 52 (L): H 8.047 8.047 8.369 -0.322 RESID 53 (N): N 118.184 118.184 117.354 0.830 RESID 53 (N): C 178.149 178.149 177.484 0.665 RESID 53 (N): CA 56.040 56.040 55.871 0.169 RESID 53 (N): CB 36.716 36.716 37.341 -0.625 RESID 53 (N): H 8.598 8.598 8.455 0.143 RESID 54 (T): N 120.221 120.221 118.425 1.796 RESID 54 (T): C 177.093 177.093 176.804 0.289 RESID 54 (T): CA 66.747 66.747 66.823 -0.076 RESID 54 (T): CB 67.605 67.605 68.633 -1.028 RESID 54 (T): H 8.376 8.376 8.008 0.368 RESID 55 (M): N 120.351 120.351 119.499 0.852 RESID 55 (M): C 179.471 179.471 178.656 0.815 RESID 55 (M): CA 59.922 59.922 57.223 2.699 RESID 55 (M): CB 32.091 32.091 31.527 0.564 RESID 55 (M): H 7.899 7.899 8.002 -0.103 RESID 56 (L): N 121.056 121.056 120.264 0.792 RESID 56 (L): C 178.977 178.977 179.586 -0.609 RESID 56 (L): CA 57.792 57.792 57.788 0.004 RESID 56 (L): CB 40.223 40.223 41.311 -1.088 RESID 56 (L): H 8.531 8.531 8.056 0.475 RESID 57 (N): N 116.462 116.462 118.233 -1.771 RESID 57 (N): C 177.102 177.102 178.124 -1.022 RESID 57 (N): CA 54.773 54.773 56.426 -1.653 RESID 57 (N): CB 37.592 37.592 38.611 -1.020 RESID 57 (N): H 8.376 8.376 8.607 -0.231 RESID 58 (T): N 111.759 111.759 115.872 -4.113 RESID 58 (T): C 174.958 174.958 175.530 -0.572 RESID 58 (T): CA 63.640 63.640 65.431 -1.791 RESID 58 (T): CB 69.069 69.069 69.426 -0.357 RESID 58 (T): H 7.485 7.485 7.781 -0.296 RESID 59 (V): N 120.111 120.111 116.109 4.002 RESID 59 (V): C 175.994 175.994 176.123 -0.129 RESID 59 (V): CA 62.564 62.564 59.736 2.828 RESID 59 (V): CB 30.523 30.523 30.773 -0.249 RESID 59 (V): H 7.304 7.304 7.548 -0.244 RESID 60 (G): N 113.268 113.268 111.077 2.191 RESID 60 (G): C 174.472 174.472 175.220 -0.748 RESID 60 (G): CA 44.892 44.892 47.157 -2.265 RESID 60 (G): H 8.192 8.192 7.459 0.733 RESID 61 (G): N 108.982 108.982 107.896 1.086 RESID 61 (G): C 173.931 173.931 175.310 -1.379 RESID 61 (G): CA 44.891 44.891 45.842 -0.951 RESID 61 (G): H 8.208 8.208 8.245 -0.037 RESID 62 (H): N 119.366 119.366 122.211 -2.845 RESID 62 (H): CA 55.375 55.375 55.664 -0.289 RESID 62 (H): CB 28.338 28.338 27.795 0.543 RESID 62 (H): H 8.250 8.250 7.599 0.651 RESID 63 (Q): N 120.109 120.109 124.258 -4.149 RESID 63 (Q): C 178.616 178.616 177.541 1.075 RESID 63 (Q): CA 60.120 60.120 59.697 0.423 RESID 63 (Q): CB 27.520 27.520 28.891 -1.371 RESID 63 (Q): H 8.314 8.314 7.931 0.383 RESID 64 (A): N 122.074 122.074 122.046 0.028 RESID 64 (A): C 180.645 180.645 178.959 1.686 RESID 64 (A): CA 54.781 54.781 54.833 -0.052 RESID 64 (A): CB 16.830 16.830 18.064 -1.234 RESID 64 (A): H 8.641 8.641 8.461 0.180 RESID 65 (A): N 122.037 122.037 120.663 1.374 RESID 65 (A): C 179.165 179.165 178.998 0.167 RESID 65 (A): CA 54.300 54.300 54.727 -0.427 RESID 65 (A): CB 17.403 17.403 18.341 -0.938 RESID 65 (A): H 7.947 7.947 7.901 0.046 RESID 66 (M): N 115.905 115.905 119.065 -3.160 RESID 66 (M): C 179.427 179.427 178.134 1.293 RESID 66 (M): CA 56.210 56.210 58.203 -1.993 RESID 66 (M): CB 29.680 29.680 31.960 -2.280 RESID 66 (M): H 8.328 8.328 8.491 -0.163 RESID 67 (Q): N 120.620 120.620 119.348 1.272 RESID 67 (Q): C 178.381 178.381 178.360 0.021 RESID 67 (Q): CA 58.494 58.494 59.220 -0.726 RESID 67 (Q): CB 26.902 26.902 28.643 -1.741 RESID 67 (Q): H 8.177 8.177 8.191 -0.014 RESID 68 (M): N 119.708 119.708 118.740 0.968 RESID 68 (M): C 179.669 179.669 178.939 0.730 RESID 68 (M): CA 58.422 58.422 59.437 -1.015 RESID 68 (M): CB 31.717 31.717 32.733 -1.016 RESID 68 (M): H 7.565 7.565 7.738 -0.173 RESID 69 (L): N 123.233 123.233 119.861 3.372 RESID 69 (L): C 178.454 178.454 178.805 -0.351 RESID 69 (L): CA 58.509 58.509 57.983 0.526 RESID 69 (L): CB 40.712 40.712 41.255 -0.543 RESID 69 (L): H 8.292 8.292 8.415 -0.123 RESID 70 (K): N 119.545 119.545 120.428 -0.883 RESID 70 (K): C 178.891 178.891 178.718 0.173 RESID 70 (K): CA 59.369 59.369 60.355 -0.986 RESID 70 (K): CB 30.800 30.800 32.326 -1.526 RESID 70 (K): H 8.309 8.309 8.401 -0.092 RESID 71 (E): N 119.052 119.052 118.054 0.998 RESID 71 (E): C 179.463 179.463 179.538 -0.075 RESID 71 (E): CA 59.085 59.085 59.304 -0.219 RESID 71 (E): CB 28.395 28.395 29.582 -1.187 RESID 71 (E): H 8.167 8.167 7.966 0.201 RESID 72 (T): N 117.959 117.959 116.748 1.211 RESID 72 (T): C 175.916 175.916 176.359 -0.443 RESID 72 (T): CA 66.929 66.929 67.269 -0.340 RESID 72 (T): CB 68.245 68.245 68.730 -0.484 RESID 72 (T): H 7.798 7.798 7.717 0.081 RESID 73 (I): N 122.304 122.304 121.946 0.358 RESID 73 (I): C 176.862 176.862 177.574 -0.712 RESID 73 (I): CA 65.578 65.578 65.750 -0.172 RESID 73 (I): CB 37.005 37.005 37.791 -0.786 RESID 73 (I): H 8.264 8.264 8.688 -0.424 RESID 74 (N): N 116.969 116.969 118.696 -1.727 RESID 74 (N): C 178.642 178.642 177.196 1.446 RESID 74 (N): CA 55.608 55.608 56.842 -1.234 RESID 74 (N): CB 36.993 36.993 38.137 -1.144 RESID 74 (N): H 8.168 8.168 8.650 -0.482 RESID 75 (E): N 122.119 122.119 121.143 0.976 RESID 75 (E): C 179.549 179.549 178.816 0.733 RESID 75 (E): CA 58.922 58.922 59.054 -0.132 RESID 75 (E): CB 28.408 28.408 29.375 -0.967 RESID 75 (E): H 7.917 7.917 7.912 0.005 RESID 76 (E): N 120.864 120.864 118.893 1.971 RESID 76 (E): C 179.419 179.419 178.550 0.869 RESID 76 (E): CA 57.666 57.666 58.355 -0.689 RESID 76 (E): CB 26.090 26.090 28.361 -2.271 RESID 76 (E): H 8.093 8.093 8.179 -0.086 RESID 77 (A): N 124.313 124.313 121.338 2.975 RESID 77 (A): C 178.886 178.886 179.568 -0.682 RESID 77 (A): CA 54.409 54.409 54.848 -0.439 RESID 77 (A): CB 16.646 16.646 17.964 -1.318 RESID 77 (A): H 8.252 8.252 7.972 0.280 RESID 78 (A): N 119.677 119.677 120.567 -0.890 RESID 78 (A): C 181.363 181.363 179.715 1.648 RESID 78 (A): CA 54.216 54.216 54.920 -0.704 RESID 78 (A): CB 16.780 16.780 18.245 -1.465 RESID 78 (A): H 7.448 7.448 7.726 -0.278 RESID 79 (E): N 121.439 121.439 119.814 1.625 RESID 79 (E): C 178.435 178.435 178.115 0.320 RESID 79 (E): CA 58.108 58.108 58.557 -0.449 RESID 79 (E): CB 28.086 28.086 29.420 -1.334 RESID 79 (E): H 7.703 7.703 7.655 0.048 RESID 80 (W): N 121.542 121.542 121.076 0.466 RESID 80 (W): C 179.638 179.638 178.643 0.995 RESID 80 (W): CA 61.332 61.332 60.526 0.806 RESID 80 (W): CB 28.839 28.839 29.550 -0.711 RESID 80 (W): H 8.403 8.403 8.638 -0.235 RESID 81 (D): N 120.032 120.032 119.565 0.467 RESID 81 (D): C 178.560 178.560 177.939 0.621 RESID 81 (D): CA 57.136 57.136 57.230 -0.094 RESID 81 (D): CB 38.998 38.998 40.877 -1.879 RESID 81 (D): H 8.160 8.160 8.192 -0.032 RESID 82 (R): N 121.010 121.010 119.013 1.997 RESID 82 (R): C 178.218 178.218 178.150 0.068 RESID 82 (R): CA 58.773 58.773 58.298 0.475 RESID 82 (R): CB 29.634 29.634 30.101 -0.467 RESID 82 (R): H 7.773 7.773 7.412 0.361 RESID 83 (L): N 117.073 117.073 115.140 1.933 RESID 83 (L): C 176.303 176.303 176.517 -0.214 RESID 83 (L): CA 54.728 54.728 56.087 -1.359 RESID 83 (L): CB 41.595 41.595 42.319 -0.724 RESID 83 (L): H 7.524 7.524 7.727 -0.203 RESID 84 (H): N 117.332 117.332 115.809 1.523 RESID 84 (H): CA 52.667 52.667 52.978 -0.311 RESID 84 (H): CB 26.492 26.492 28.781 -2.289 RESID 84 (H): H 7.605 7.605 7.888 -0.283 RESID 85 (P): C 177.121 177.121 176.632 0.489 RESID 85 (P): CA 62.693 62.693 62.373 0.320 RESID 85 (P): CB 30.970 30.970 32.393 -1.423 RESID 86 (V): N 121.026 121.026 121.842 -0.816 RESID 86 (V): C 176.285 176.285 174.924 1.361 RESID 86 (V): CA 61.702 61.702 62.971 -1.269 RESID 86 (V): CB 31.980 31.980 32.388 -0.408 RESID 86 (V): H 8.128 8.128 8.303 -0.175 RESID 87 (H): N 125.331 125.331 126.780 -1.449 RESID 87 (H): CA 55.413 55.413 55.631 -0.218 RESID 87 (H): CB 29.192 29.192 31.089 -1.897 RESID 87 (H): H 8.764 8.764 8.661 0.103 RESID 88 (A): N 127.669 127.669 127.986 -0.317 RESID 88 (A): C 177.486 177.486 177.727 -0.241 RESID 88 (A): CA 51.838 51.838 52.649 -0.811 RESID 88 (A): CB 18.382 18.382 19.162 -0.780 RESID 88 (A): H 8.390 8.390 8.669 -0.279 RESID 89 (G): N 109.329 109.329 108.903 0.426 RESID 89 (G): C 171.236 171.236 172.806 -1.570 RESID 89 (G): CA 43.948 43.948 44.151 -0.203 RESID 89 (G): H 7.941 7.941 8.296 -0.355 RESID 90 (P): C 176.958 176.958 176.220 0.738 RESID 90 (P): CA 62.511 62.511 63.036 -0.525 RESID 90 (P): CB 31.228 31.228 32.623 -1.395 RESID 91 (I): N 122.182 122.182 116.790 5.392 RESID 91 (I): C 175.783 175.783 175.857 -0.074 RESID 91 (I): CA 59.715 59.715 60.017 -0.302 RESID 91 (I): CB 37.690 37.690 38.920 -1.230 RESID 91 (I): H 8.241 8.241 7.955 0.286 RESID 92 (A): N 130.752 130.752 129.696 1.056 RESID 92 (A): C 175.049 175.049 177.129 -2.080 RESID 92 (A): CA 50.053 50.053 50.894 -0.841 RESID 92 (A): CB 17.025 17.025 18.289 -1.264 RESID 92 (A): H 8.263 8.263 8.759 -0.496 RESID 93 (P): C 178.175 178.175 177.238 0.937 RESID 93 (P): CA 63.531 63.531 64.582 -1.051 RESID 93 (P): CB 30.598 30.598 31.829 -1.231 RESID 94 (G): N 112.274 112.274 103.933 8.341 RESID 94 (G): C 174.269 174.269 173.951 0.318 RESID 94 (G): CA 44.950 44.950 45.050 -0.100 RESID 94 (G): H 8.613 8.613 8.474 0.139 RESID 95 (Q): N 120.049 120.049 119.385 0.664 RESID 95 (Q): C 175.195 175.195 174.927 0.268 RESID 95 (Q): CA 54.181 54.181 54.819 -0.638 RESID 95 (Q): CB 28.964 28.964 31.831 -2.867 RESID 95 (Q): H 7.788 7.788 7.898 -0.110 RESID 96 (M): N 121.542 121.542 120.891 0.651 RESID 96 (M): C 176.075 176.075 175.307 0.768 RESID 96 (M): CA 54.302 54.302 54.729 -0.427 RESID 96 (M): CB 33.487 33.487 34.889 -1.402 RESID 96 (M): H 8.414 8.414 8.473 -0.059 RESID 97 (R): N 123.895 123.895 126.299 -2.404 RESID 97 (R): C 174.886 174.886 175.943 -1.057 RESID 97 (R): CA 54.851 54.851 56.433 -1.582 RESID 97 (R): CB 29.102 29.102 31.274 -2.172 RESID 97 (R): H 8.668 8.668 8.577 0.091 RESID 98 (E): N 123.454 123.454 124.808 -1.354 RESID 98 (E): C 174.698 174.698 175.249 -0.551 RESID 98 (E): CA 53.934 53.934 54.865 -0.931 RESID 98 (E): CB 28.870 28.870 29.799 -0.929 RESID 98 (E): H 8.640 8.640 8.724 -0.084 RESID 99 (P): C 177.310 177.310 176.331 0.979 RESID 99 (P): CA 62.255 62.255 62.088 0.167 RESID 100 (R): N 122.249 122.249 120.666 1.583 RESID 100 (R): C 178.541 178.541 178.539 0.002 RESID 100 (R): CA 52.791 52.791 54.614 -1.823 RESID 100 (R): CB 29.651 29.651 31.775 -2.124 RESID 100 (R): H 9.705 9.705 8.450 1.255 RESID 101 (G): N 117.171 117.171 108.839 8.332 RESID 101 (G): C 176.082 176.082 175.990 0.092 RESID 101 (G): CA 47.978 47.978 47.536 0.442 RESID 101 (G): H 11.576 11.576 9.196 2.380 RESID 102 (S): N 115.107 115.107 116.006 -0.899 RESID 102 (S): C 176.928 176.928 176.073 0.855 RESID 102 (S): CA 60.505 60.505 61.366 -0.861 RESID 102 (S): CB 61.273 61.273 62.420 -1.147 RESID 102 (S): H 9.200 9.200 8.467 0.733 RESID 103 (D): N 123.327 123.327 123.314 0.013 RESID 103 (D): C 179.792 179.792 178.014 1.778 RESID 103 (D): CA 56.436 56.436 57.096 -0.660 RESID 103 (D): CB 40.660 40.660 40.440 0.220 RESID 103 (D): H 7.313 7.313 7.412 -0.099 RESID 104 (I): N 126.089 126.089 119.023 7.066 RESID 104 (I): C 172.708 172.708 176.524 -3.816 RESID 104 (I): CA 65.268 65.268 64.019 1.249 RESID 104 (I): CB 35.733 35.733 37.466 -1.733 RESID 104 (I): H 7.376 7.376 7.471 -0.095 RESID 105 (A): N 112.574 112.574 118.417 -5.843 RESID 105 (A): C 177.245 177.245 176.982 0.263 RESID 105 (A): CA 50.158 50.158 51.590 -1.432 RESID 105 (A): CB 17.583 17.583 19.268 -1.685 RESID 105 (A): H 6.905 6.905 7.586 -0.681 RESID 106 (G): N 102.545 102.545 105.713 -3.168 RESID 106 (G): C 173.806 173.806 175.524 -1.718 RESID 106 (G): CA 44.935 44.935 46.109 -1.175 RESID 106 (G): H 6.901 6.901 7.353 -0.452 RESID 107 (T): N 113.545 113.545 115.698 -2.153 RESID 107 (T): C 176.994 176.994 175.580 1.414 RESID 107 (T): CA 63.491 63.491 65.134 -1.643 RESID 107 (T): CB 68.163 68.163 68.855 -0.692 RESID 107 (T): H 8.167 8.167 7.883 0.284 RESID 108 (T): N 106.587 106.587 114.594 -8.007 RESID 108 (T): C 173.286 173.286 173.462 -0.176 RESID 108 (T): CA 60.644 60.644 61.826 -1.182 RESID 108 (T): CB 68.841 68.841 69.588 -0.747 RESID 108 (T): H 7.078 7.078 7.632 -0.554 RESID 109 (S): N 112.545 112.545 116.918 -4.373 RESID 109 (S): C 174.072 174.072 173.217 0.855 RESID 109 (S): CA 53.759 53.759 57.029 -3.270 RESID 109 (S): CB 65.925 65.925 64.916 1.009 RESID 109 (S): H 7.063 7.063 7.925 -0.862 RESID 110 (T): N 113.000 113.000 114.086 -1.086 RESID 110 (T): C 175.876 175.876 175.633 0.243 RESID 110 (T): CA 59.109 59.109 60.562 -1.453 RESID 110 (T): CB 70.769 70.769 69.993 0.776 RESID 110 (T): H 8.787 8.787 8.164 0.623 RESID 111 (L): N 122.955 122.955 123.562 -0.607 RESID 111 (L): C 178.190 178.190 178.540 -0.350 RESID 111 (L): CA 57.509 57.509 58.494 -0.985 RESID 111 (L): CB 39.984 39.984 41.353 -1.369 RESID 111 (L): H 8.744 8.744 8.479 0.265 RESID 112 (Q): N 116.038 116.038 118.690 -2.652 RESID 112 (Q): C 179.694 179.694 178.029 1.665 RESID 112 (Q): CA 59.104 59.104 59.108 -0.004 RESID 112 (Q): CB 26.831 26.831 27.848 -1.016 RESID 112 (Q): H 8.087 8.087 8.741 -0.654 RESID 113 (E): N 121.141 121.141 119.532 1.609 RESID 113 (E): C 177.739 177.739 178.933 -1.194 RESID 113 (E): CA 58.363 58.363 59.050 -0.687 RESID 113 (E): CB 28.268 28.268 29.090 -0.822 RESID 113 (E): H 7.597 7.597 7.613 -0.016 RESID 114 (Q): N 118.191 118.191 119.364 -1.173 RESID 114 (Q): C 178.242 178.242 178.688 -0.446 RESID 114 (Q): CA 59.584 59.584 59.463 0.121 RESID 114 (Q): CB 26.944 26.944 28.997 -2.053 RESID 114 (Q): H 7.939 7.939 8.095 -0.156 RESID 115 (I): N 118.450 118.450 120.077 -1.627 RESID 115 (I): C 179.560 179.560 178.167 1.393 RESID 115 (I): CA 65.128 65.128 65.010 0.118 RESID 115 (I): CB 37.374 37.374 37.759 -0.385 RESID 115 (I): H 8.568 8.568 8.664 -0.096 RESID 116 (G): N 111.333 111.333 108.367 2.966 RESID 116 (G): C 176.068 176.068 175.764 0.304 RESID 116 (G): CA 46.753 46.753 47.188 -0.435 RESID 116 (G): H 8.096 8.096 8.316 -0.220 RESID 117 (W): N 121.898 121.898 122.839 -0.941 RESID 117 (W): C 178.922 178.922 178.986 -0.064 RESID 117 (W): CA 61.621 61.621 59.338 2.283 RESID 117 (W): CB 26.857 26.857 29.171 -2.314 RESID 117 (W): H 8.209 8.209 7.925 0.284 RESID 118 (M): N 116.542 116.542 117.581 -1.039 RESID 118 (M): C 177.388 177.388 177.200 0.188 RESID 118 (M): CA 59.236 59.236 58.808 0.428 RESID 118 (M): CB 33.926 33.926 33.094 0.832 RESID 118 (M): H 8.444 8.444 8.288 0.156 RESID 119 (T): N 105.059 105.059 107.966 -2.907 RESID 119 (T): C 173.698 173.698 175.122 -1.424 RESID 119 (T): CA 60.733 60.733 61.577 -0.844 RESID 119 (T): CB 69.513 69.513 69.390 0.123 RESID 119 (T): H 7.846 7.846 7.853 -0.007 RESID 120 (H): N 123.771 123.771 123.173 0.598 RESID 120 (H): CA 56.833 56.833 57.330 -0.497 RESID 120 (H): CB 28.064 28.064 30.808 -2.744 RESID 120 (H): H 7.164 7.164 7.788 -0.624 RESID 121 (N): N 119.903 119.903 118.947 0.956 RESID 121 (N): C 172.676 172.676 173.897 -1.221 RESID 121 (N): CA 48.856 48.856 50.728 -1.872 RESID 121 (N): CB 39.097 39.097 38.249 0.848 RESID 121 (N): H 7.343 7.343 8.404 -1.061 RESID 123 (P): C 177.534 177.534 176.288 1.246 RESID 123 (P): CA 63.741 63.741 62.811 0.930 RESID 123 (P): CB 31.775 31.775 32.182 -0.407 RESID 124 (I): N 122.849 122.849 122.116 0.733 RESID 124 (I): C 176.283 176.283 174.769 1.514 RESID 124 (I): CA 58.730 58.730 57.237 1.493 RESID 124 (I): CB 37.233 37.233 38.062 -0.829 RESID 124 (I): H 8.169 8.169 8.606 -0.437 RESID 125 (P): C 176.868 176.868 177.075 -0.207 RESID 125 (P): CA 62.385 62.385 62.008 0.377 RESID 125 (P): CB 27.782 27.782 29.844 -2.062 RESID 126 (V): N 116.294 116.294 119.032 -2.738 RESID 126 (V): C 176.590 176.590 177.222 -0.632 RESID 126 (V): CA 65.363 65.363 65.605 -0.242 RESID 126 (V): CB 29.835 29.835 30.686 -0.852 RESID 126 (V): H 8.970 8.970 8.047 0.923 RESID 127 (G): N 106.447 106.447 108.256 -1.809 RESID 127 (G): C 174.703 174.703 175.616 -0.913 RESID 127 (G): CA 46.749 46.749 47.236 -0.487 RESID 127 (G): H 7.652 7.652 8.352 -0.700 RESID 128 (E): N 121.623 121.623 122.048 -0.425 RESID 128 (E): C 179.564 179.564 178.773 0.791 RESID 128 (E): CA 57.803 57.803 58.963 -1.160 RESID 128 (E): CB 28.431 28.431 29.472 -1.041 RESID 128 (E): H 7.487 7.487 7.565 -0.078 RESID 129 (I): N 121.512 121.512 120.055 1.457 RESID 129 (I): C 176.160 176.160 177.272 -1.112 RESID 129 (I): CA 64.812 64.812 64.941 -0.129 RESID 129 (I): CB 37.048 37.048 37.537 -0.489 RESID 129 (I): H 7.989 7.989 7.925 0.064 RESID 130 (Y): N 117.173 117.173 119.407 -2.234 RESID 130 (Y): C 178.253 178.253 177.057 1.196 RESID 130 (Y): CA 55.781 55.781 59.776 -3.995 RESID 130 (Y): CB 35.821 35.821 37.762 -1.941 RESID 130 (Y): H 7.165 7.165 7.599 -0.434 RESID 131 (K): N 116.783 116.783 119.288 -2.505 RESID 131 (K): C 177.704 177.704 178.873 -1.169 RESID 131 (K): CA 59.987 59.987 59.774 0.213 RESID 131 (K): CB 31.065 31.065 32.141 -1.076 RESID 131 (K): H 7.893 7.893 7.782 0.111 RESID 132 (R): N 118.109 118.109 118.741 -0.632 RESID 132 (R): C 179.163 179.163 178.985 0.178 RESID 132 (R): CA 59.443 59.443 59.218 0.225 RESID 132 (R): CB 28.311 28.311 29.589 -1.278 RESID 132 (R): H 7.444 7.444 7.831 -0.387 RESID 133 (W): N 122.208 122.208 119.555 2.653 RESID 133 (W): C 178.412 178.412 178.938 -0.526 RESID 133 (W): CA 57.982 57.982 58.855 -0.873 RESID 133 (W): CB 28.473 28.473 28.254 0.219 RESID 133 (W): H 7.848 7.848 7.572 0.276 RESID 134 (I): N 119.377 119.377 120.052 -0.675 RESID 134 (I): C 178.229 178.229 178.301 -0.072 RESID 134 (I): CA 64.967 64.967 65.799 -0.832 RESID 134 (I): CB 36.899 36.899 37.491 -0.592 RESID 134 (I): H 8.366 8.366 7.913 0.453 RESID 135 (I): N 121.583 121.583 120.058 1.525 RESID 135 (I): C 178.458 178.458 178.102 0.356 RESID 135 (I): CA 65.759 65.759 65.425 0.334 RESID 135 (I): CB 36.560 36.560 37.651 -1.091 RESID 135 (I): H 8.721 8.721 8.171 0.550 RESID 136 (L): N 122.910 122.910 120.937 1.973 RESID 136 (L): C 180.667 180.667 179.168 1.499 RESID 136 (L): CA 58.390 58.390 57.775 0.615 RESID 136 (L): CB 40.278 40.278 40.710 -0.432 RESID 136 (L): H 8.195 8.195 8.292 -0.097 RESID 137 (G): N 108.295 108.295 106.917 1.378 RESID 137 (G): C 175.559 175.559 176.376 -0.817 RESID 137 (G): CA 47.061 47.061 47.183 -0.122 RESID 137 (G): H 8.105 8.105 8.034 0.071 RESID 138 (L): N 123.082 123.082 122.359 0.723 RESID 138 (L): C 178.850 178.850 178.585 0.265 RESID 138 (L): CA 57.568 57.568 57.821 -0.253 RESID 138 (L): CB 40.986 40.986 41.508 -0.522 RESID 138 (L): H 9.333 9.333 8.280 1.053 RESID 139 (N): N 117.938 117.938 117.841 0.097 RESID 139 (N): C 177.742 177.742 177.599 0.143 RESID 139 (N): CA 56.583 56.583 56.830 -0.247 RESID 139 (N): CB 38.574 38.574 38.574 -0.000 RESID 139 (N): H 8.607 8.607 8.402 0.205 RESID 140 (K): N 119.634 119.634 120.022 -0.388 RESID 140 (K): C 178.941 178.941 179.195 -0.254 RESID 140 (K): CA 59.532 59.532 59.352 0.180 RESID 140 (K): CB 31.590 31.590 32.422 -0.832 RESID 140 (K): H 7.489 7.489 7.588 -0.099 RESID 141 (I): N 120.495 120.495 120.208 0.287 RESID 141 (I): C 178.242 178.242 178.348 -0.106 RESID 141 (I): CA 64.715 64.715 65.222 -0.507 RESID 141 (I): CB 37.361 37.361 38.195 -0.834 RESID 141 (I): H 7.820 7.820 7.968 -0.148 RESID 142 (V): N 118.963 118.963 118.265 0.698 RESID 142 (V): C 178.837 178.837 176.935 1.902 RESID 142 (V): CA 65.102 65.102 65.505 -0.403 RESID 142 (V): CB 30.802 30.802 31.499 -0.697 RESID 142 (V): H 8.420 8.420 8.185 0.235 RESID 143 (R): N 118.110 118.110 118.753 -0.643 RESID 143 (R): C 177.905 177.905 178.368 -0.463 RESID 143 (R): CA 58.020 58.020 58.452 -0.432 RESID 143 (R): CB 29.103 29.103 30.486 -1.383 RESID 143 (R): H 7.513 7.513 7.822 -0.309 RESID 144 (M): N 118.063 118.063 115.612 2.451 RESID 144 (M): CA 57.002 57.002 57.043 -0.041 RESID 144 (M): CB 31.937 31.937 33.105 -1.168 RESID 144 (M): H 7.708 7.708 7.639 0.069 RESID 150 (I): C 175.950 175.950 178.032 -2.082 RESID 150 (I): CA 54.937 54.937 64.710 -9.774 RESID 151 (L): N 121.739 121.739 119.351 2.388 RESID 151 (L): C 179.081 179.081 177.131 1.950 RESID 151 (L): CA 57.887 57.887 57.379 0.508 RESID 151 (L): CB 40.276 40.276 42.016 -1.740 RESID 151 (L): H 8.088 8.088 8.048 0.040 RESID 152 (D): N 116.919 116.919 116.444 0.475 RESID 152 (D): CA 54.733 54.733 53.303 1.430 RESID 152 (D): CB 37.577 37.577 41.159 -3.582 RESID 152 (D): H 8.280 8.280 8.021 0.259 RESID 154 (R): C 175.767 175.767 175.102 0.665 RESID 154 (R): CA 53.765 53.765 53.653 0.112 RESID 154 (R): CB 31.828 31.828 33.293 -1.465 RESID 155 (Q): N 127.597 127.597 125.756 1.841 RESID 155 (Q): C 177.138 177.138 175.106 2.032 RESID 155 (Q): CA 55.402 55.402 55.908 -0.506 RESID 155 (Q): CB 26.369 26.369 29.398 -3.029 RESID 155 (Q): H 7.702 7.702 7.741 -0.039 RESID 156 (G): N 116.971 116.971 112.641 4.330 RESID 156 (G): C 173.487 173.487 175.048 -1.561 RESID 156 (G): CA 44.620 44.620 43.038 1.582 RESID 156 (G): H 9.766 9.766 8.494 1.272 RESID 157 (P): C 177.024 177.024 177.160 -0.136 RESID 157 (P): CA 65.236 65.236 64.674 0.562 RESID 158 (K): N 115.398 115.398 115.387 0.011 RESID 158 (K): C 175.647 175.647 175.719 -0.072 RESID 158 (K): CA 53.552 53.552 55.065 -1.513 RESID 158 (K): CB 31.288 31.288 32.755 -1.467 RESID 158 (K): H 8.449 8.449 7.972 0.477 RESID 159 (E): N 126.015 126.015 122.138 3.877 RESID 159 (E): C 174.613 174.613 174.914 -0.301 RESID 159 (E): CA 53.094 53.094 53.597 -0.503 RESID 159 (E): CB 30.960 30.960 30.262 0.698 RESID 159 (E): H 6.965 6.965 7.575 -0.611 RESID 160 (P): C 177.549 177.549 177.067 0.482 RESID 160 (P): CA 62.981 62.981 63.161 -0.180 RESID 160 (P): CB 31.569 31.569 32.136 -0.567 RESID 161 (F): N 128.330 128.330 124.960 3.370 RESID 161 (F): C 176.802 176.802 176.916 -0.114 RESID 161 (F): CA 62.509 62.509 62.336 0.173 RESID 161 (F): CB 38.425 38.425 39.748 -1.323 RESID 161 (F): H 9.365 9.365 9.162 0.203 RESID 162 (R): N 115.935 115.935 117.346 -1.411 RESID 162 (R): C 177.306 177.306 177.149 0.157 RESID 162 (R): CA 59.309 59.309 59.095 0.214 RESID 162 (R): CB 28.973 28.973 28.980 -0.007 RESID 162 (R): H 8.955 8.955 8.486 0.469 RESID 163 (D): N 119.341 119.341 120.807 -1.466 RESID 163 (D): C 178.200 178.200 178.049 0.151 RESID 163 (D): CA 56.673 56.673 56.950 -0.278 RESID 163 (D): CB 39.404 39.404 40.665 -1.261 RESID 163 (D): H 6.915 6.915 7.763 -0.848 RESID 164 (Y): N 124.517 124.517 122.095 2.422 RESID 164 (Y): C 176.010 176.010 176.896 -0.886 RESID 164 (Y): CA 59.022 59.022 61.302 -2.280 RESID 164 (Y): CB 37.334 37.334 38.062 -0.728 RESID 164 (Y): H 7.449 7.449 7.611 -0.162 RESID 165 (V): N 120.308 120.308 118.968 1.340 RESID 165 (V): C 177.809 177.809 177.873 -0.064 RESID 165 (V): CA 66.119 66.119 66.815 -0.696 RESID 165 (V): CB 30.516 30.516 31.051 -0.535 RESID 165 (V): H 8.233 8.233 8.000 0.233 RESID 166 (D): N 118.556 118.556 119.577 -1.021 RESID 166 (D): C 178.967 178.967 179.011 -0.044 RESID 166 (D): CA 57.397 57.397 57.469 -0.072 RESID 166 (D): CB 40.402 40.402 40.134 0.268 RESID 166 (D): H 7.477 7.477 7.796 -0.319 RESID 167 (R): N 119.305 119.305 119.625 -0.320 RESID 167 (R): C 179.130 179.130 178.661 0.469 RESID 167 (R): CA 59.632 59.632 59.588 0.044 RESID 167 (R): CB 29.301 29.301 30.270 -0.969 RESID 167 (R): H 7.763 7.763 7.946 -0.183 RESID 168 (F): N 124.615 124.615 121.473 3.142 RESID 168 (F): CA 61.879 61.879 61.787 0.092 RESID 168 (F): H 8.964 8.964 8.575 0.389 RESID 193 (N): C 175.073 175.073 173.961 1.112 RESID 193 (N): CA 52.412 52.412 53.456 -1.044 RESID 193 (N): CB 37.527 37.527 40.333 -2.806 RESID 194 (A): N 124.930 124.930 122.494 2.436 RESID 194 (A): C 175.707 175.707 176.213 -0.506 RESID 194 (A): CA 51.299 51.299 51.967 -0.668 RESID 194 (A): CB 17.885 17.885 19.638 -1.753 RESID 194 (A): H 7.170 7.170 7.455 -0.285 RESID 195 (N): N 119.594 119.594 117.837 1.757 RESID 195 (N): C 172.979 172.979 175.318 -2.339 RESID 195 (N): CA 50.967 50.967 51.765 -0.798 RESID 195 (N): CB 34.808 34.808 37.277 -2.469 RESID 195 (N): H 8.983 8.983 8.235 0.748 RESID 196 (P): C 178.957 178.957 178.122 0.835 RESID 196 (P): CA 66.313 66.313 66.254 0.059 RESID 196 (P): CB 31.188 31.188 31.768 -0.580 RESID 197 (D): N 115.874 115.874 117.295 -1.421 RESID 197 (D): C 179.114 179.114 178.539 0.575 RESID 197 (D): CA 56.882 56.882 56.588 0.294 RESID 197 (D): CB 40.320 40.320 40.375 -0.055 RESID 197 (D): H 7.625 7.625 8.618 -0.993 RESID 198 (C): N 116.924 116.924 119.808 -2.884 RESID 198 (C): C 176.465 176.465 176.114 0.351 RESID 198 (C): CA 63.169 63.169 61.554 1.615 RESID 198 (C): CB 27.167 27.167 28.133 -0.966 RESID 198 (C): H 8.464 8.464 9.196 -0.732 RESID 199 (K): N 122.133 122.133 121.307 0.826 RESID 199 (K): C 178.115 178.115 178.339 -0.224 RESID 199 (K): CA 60.964 60.964 60.171 0.793 RESID 199 (K): CB 31.361 31.361 32.307 -0.946 RESID 199 (K): H 9.412 9.412 8.507 0.905 RESID 200 (T): N 113.262 113.262 115.221 -1.959 RESID 200 (T): C 176.415 176.415 176.376 0.039 RESID 200 (T): CA 66.219 66.219 66.090 0.129 RESID 200 (T): CB 68.297 68.297 68.731 -0.434 RESID 200 (T): H 7.494 7.494 7.540 -0.046 RESID 201 (I): N 122.732 122.732 120.792 1.940 RESID 201 (I): C 178.415 178.415 177.891 0.524 RESID 201 (I): CA 63.967 63.967 64.207 -0.240 RESID 201 (I): CB 37.242 37.242 37.789 -0.547 RESID 201 (I): H 6.728 6.728 7.122 -0.394 RESID 202 (L): N 119.251 119.251 120.360 -1.109 RESID 202 (L): C 180.658 180.658 178.934 1.724 RESID 202 (L): CA 57.064 57.064 57.704 -0.640 RESID 202 (L): CB 40.987 40.987 41.421 -0.434 RESID 202 (L): H 8.385 8.385 8.466 -0.081 RESID 203 (K): N 119.240 119.240 118.585 0.655 RESID 203 (K): C 178.347 178.347 177.090 1.257 RESID 203 (K): CA 58.297 58.297 57.953 0.344 RESID 203 (K): CB 30.704 30.704 32.537 -1.833 RESID 203 (K): H 8.395 8.395 8.464 -0.069 RESID 204 (A): N 120.584 120.584 121.086 -0.502 RESID 204 (A): C 178.811 178.811 177.586 1.225 RESID 204 (A): CA 52.939 52.939 51.772 1.167 RESID 204 (A): CB 17.462 17.462 19.315 -1.853 RESID 204 (A): H 7.115 7.115 7.420 -0.305 RESID 205 (L): N 118.684 118.684 120.188 -1.504 RESID 205 (L): C 178.468 178.468 177.800 0.668 RESID 205 (L): CA 55.890 55.890 54.030 1.860 RESID 205 (L): CB 41.404 41.404 42.834 -1.430 RESID 205 (L): H 7.352 7.352 7.182 0.170 RESID 206 (G): N 104.984 104.984 107.446 -2.462 RESID 206 (G): C 171.732 171.732 175.029 -3.297 RESID 206 (G): CA 43.912 43.912 44.118 -0.207 RESID 206 (G): H 7.381 7.381 8.423 -1.042 RESID 207 (P): C 178.227 178.227 177.611 0.616 RESID 207 (P): CA 63.017 63.017 63.930 -0.913 RESID 207 (P): CB 30.945 30.945 32.104 -1.159 RESID 208 (G): N 110.320 110.320 107.009 3.311 RESID 208 (G): C 174.622 174.622 173.585 1.037 RESID 208 (G): CA 44.911 44.911 44.455 0.456 RESID 208 (G): H 8.686 8.686 8.291 0.395 RESID 209 (A): N 123.707 123.707 126.393 -2.686 RESID 209 (A): C 177.737 177.737 177.711 0.026 RESID 209 (A): CA 52.003 52.003 52.374 -0.371 RESID 209 (A): CB 18.744 18.744 19.361 -0.617 RESID 209 (A): H 7.150 7.150 7.807 -0.657 RESID 210 (T): N 113.619 113.619 115.502 -1.883 RESID 210 (T): C 175.876 175.876 176.347 -0.471 RESID 210 (T): CA 60.024 60.024 61.025 -1.001 RESID 210 (T): CB 70.901 70.901 70.823 0.078 RESID 210 (T): H 8.527 8.527 8.160 0.367 RESID 211 (L): N 122.955 122.955 121.900 1.055 RESID 211 (L): C 179.156 179.156 178.573 0.583 RESID 211 (L): CA 57.708 57.708 58.402 -0.694 RESID 211 (L): CB 40.105 40.105 41.418 -1.313 RESID 211 (L): H 8.744 8.744 8.548 0.196 RESID 212 (E): N 117.895 117.895 120.104 -2.209 RESID 212 (E): C 179.562 179.562 178.705 0.857 RESID 212 (E): CA 59.890 59.890 59.775 0.115 RESID 212 (E): CB 28.175 28.175 29.153 -0.978 RESID 212 (E): H 8.475 8.475 8.703 -0.228 RESID 213 (E): N 120.952 120.952 119.998 0.954 RESID 213 (E): C 180.145 180.145 178.837 1.308 RESID 213 (E): CA 58.972 58.972 59.267 -0.295 RESID 213 (E): CB 28.702 28.702 29.493 -0.791 RESID 213 (E): H 7.697 7.697 7.544 0.153 RESID 214 (M): N 120.336 120.336 118.980 1.356 RESID 214 (M): C 177.479 177.479 178.445 -0.966 RESID 214 (M): CA 59.799 59.799 59.723 0.076 RESID 214 (M): CB 32.189 32.189 32.644 -0.455 RESID 214 (M): H 8.425 8.425 8.408 0.017 RESID 215 (M): N 117.288 117.288 119.570 -2.282 RESID 215 (M): C 179.727 179.727 178.220 1.507 RESID 215 (M): CA 58.940 58.940 58.558 0.382 RESID 215 (M): CB 31.779 31.779 32.155 -0.376 RESID 215 (M): H 8.724 8.724 8.389 0.335 RESID 216 (T): N 117.071 117.071 115.081 1.990 RESID 216 (T): C 176.723 176.723 176.932 -0.209 RESID 216 (T): CA 66.075 66.075 66.239 -0.164 RESID 216 (T): CB 68.086 68.086 68.743 -0.658 RESID 216 (T): H 8.249 8.249 7.977 0.272 RESID 217 (A): N 123.326 123.326 124.506 -1.180 RESID 217 (A): C 179.598 179.598 178.433 1.165 RESID 217 (A): CA 54.428 54.428 54.354 0.074 RESID 217 (A): CB 18.026 18.026 18.553 -0.527 RESID 217 (A): H 7.888 7.888 8.063 -0.175 RESID 218 (C): N 111.345 111.345 115.917 -4.572 RESID 218 (C): C 175.569 175.569 173.844 1.725 RESID 218 (C): CA 59.945 59.945 58.278 1.667 RESID 218 (C): CB 27.627 27.627 28.453 -0.825 RESID 218 (C): H 7.323 7.323 7.678 -0.355 RESID 219 (Q): N 122.489 122.489 121.548 0.941 RESID 219 (Q): C 176.515 176.515 176.451 0.064 RESID 219 (Q): CA 57.867 57.867 56.817 1.050 RESID 219 (Q): CB 27.685 27.685 28.115 -0.430 RESID 219 (Q): H 7.449 7.449 7.382 0.067 RESID 220 (G): N 109.961 109.961 112.755 -2.794 RESID 220 (G): C 174.537 174.537 174.032 0.505 RESID 220 (G): CA 44.908 44.908 45.289 -0.381 RESID 220 (G): H 8.537 8.537 8.609 -0.072 N HA C CA CB H RESID 3 (V): -0.723 ----- -0.390 -1.390 -2.028 -0.103 RESID 4 (Q): 0.426 ----- 0.737 0.103 -0.685 -0.196 RESID 5 (N): 1.792 ----- -0.048 -2.713 -0.897 -0.095 RESID 6 (L): -3.975 ----- 0.997 -0.357 -1.026 -0.539 RESID 7 (Q): -0.640 ----- 0.032 0.088 -0.674 -0.415 RESID 8 (G): 2.174 ----- 0.590 0.031 ----- 0.351 RESID 9 (Q): 0.950 ----- -0.241 -1.503 -0.882 -0.166 RESID 10 (M): -2.736 ----- 0.252 -1.566 -1.295 -0.131 RESID 11 (V): -1.110 ----- 0.465 0.686 -2.011 0.282 RESID 12 (H): -1.656 ----- ----- 0.385 1.044 -0.052 RESID 13 (Q): -0.647 ----- -0.660 -0.714 0.658 -0.063 RESID 14 (A): -0.467 ----- 0.249 -0.525 -1.599 -0.156 RESID 15 (I): -0.568 ----- -2.139 0.518 0.264 -0.309 RESID 16 (S): 0.218 ----- 0.104 -1.564 -0.597 -0.051 RESID 17 (P): ----- ----- 0.509 -0.401 -0.727 ----- RESID 18 (R): -0.768 ----- 0.736 -0.989 -0.952 -0.731 RESID 19 (T): 1.329 ----- -0.675 -0.641 -0.868 0.281 RESID 20 (L): -1.498 ----- 0.136 -0.482 -1.443 -0.529 RESID 21 (N): -1.281 ----- -0.154 -0.234 -0.500 0.175 RESID 22 (A): -0.919 ----- ----- -0.717 -0.744 -0.269 RESID 23 (W): ----- ----- -2.186 -1.887 ----- ----- RESID 24 (V): -1.112 ----- 0.834 0.327 -1.126 0.008 RESID 25 (K): -2.442 ----- 0.198 0.067 -0.976 0.126 RESID 26 (V): ----- ----- -0.473 -1.246 ----- ----- RESID 27 (V): 1.369 ----- 1.252 -0.927 ----- -0.087 RESID 28 (E): 1.060 ----- -0.767 -0.597 -0.580 0.603 RESID 29 (E): -1.424 ----- -0.186 0.320 -0.316 -0.040 RESID 30 (K): -3.572 ----- 1.021 0.930 1.301 -0.018 RESID 31 (A): 0.307 ----- -2.636 -1.810 -1.966 0.503 RESID 32 (F): -3.391 ----- 0.083 1.697 -1.425 -0.948 RESID 33 (S): -3.178 ----- -1.367 1.009 -1.357 -0.438 RESID 34 (P): ----- ----- 0.537 0.566 -0.846 ----- RESID 35 (E): -1.577 ----- -1.329 -0.386 -0.052 0.696 RESID 36 (V): -2.685 ----- -0.923 -1.451 -0.886 0.222 RESID 37 (I): -0.867 ----- 0.400 0.181 -1.474 -0.089 RESID 38 (P): ----- ----- 1.285 -1.071 -1.738 ----- RESID 39 (M): -0.614 ----- -1.189 0.109 -0.736 -0.554 RESID 40 (F): -0.175 ----- 1.134 0.018 -1.160 -0.280 RESID 41 (S): -0.107 ----- -0.471 0.567 ----- 0.249 RESID 42 (A): -1.360 ----- 0.043 -0.489 -1.265 0.199 RESID 43 (L): ----- ----- -1.551 -1.155 ----- ----- RESID 44 (S): -2.515 ----- 1.427 -0.213 0.530 -0.431 RESID 45 (E): 2.927 ----- 0.431 0.117 -1.313 -0.152 RESID 46 (G): 3.617 ----- 0.608 0.186 ----- 0.655 RESID 47 (A): -4.511 ----- 1.249 0.652 -0.154 -0.060 RESID 48 (T): -6.556 ----- -0.133 -0.732 0.407 0.666 RESID 49 (P): ----- ----- -1.551 0.413 -1.940 ----- RESID 50 (Q): -0.850 ----- 1.056 0.685 0.083 0.182 RESID 51 (D): 0.217 ----- -0.860 -0.121 0.119 0.199 RESID 52 (L): 1.311 ----- 0.175 -0.504 -2.442 -0.322 RESID 53 (N): 0.830 ----- 0.665 0.169 -0.625 0.143 RESID 54 (T): 1.796 ----- 0.289 -0.076 -1.028 0.368 RESID 55 (M): 0.852 ----- 0.815 2.699 0.564 -0.103 RESID 56 (L): 0.792 ----- -0.609 0.004 -1.088 0.475 RESID 57 (N): -1.771 ----- -1.022 -1.653 -1.020 -0.231 RESID 58 (T): -4.113 ----- -0.572 -1.791 -0.357 -0.296 RESID 59 (V): 4.002 ----- -0.129 2.828 -0.249 -0.244 RESID 60 (G): 2.191 ----- -0.748 -2.265 ----- 0.733 RESID 61 (G): 1.086 ----- -1.379 -0.951 ----- -0.037 RESID 62 (H): -2.845 ----- ----- -0.289 0.543 0.651 RESID 63 (Q): -4.149 ----- 1.075 0.423 -1.371 0.383 RESID 64 (A): 0.028 ----- 1.686 -0.052 -1.234 0.180 RESID 65 (A): 1.374 ----- 0.167 -0.427 -0.938 0.046 RESID 66 (M): -3.160 ----- 1.293 -1.993 -2.280 -0.163 RESID 67 (Q): 1.272 ----- 0.021 -0.726 -1.741 -0.014 RESID 68 (M): 0.968 ----- 0.730 -1.015 -1.016 -0.173 RESID 69 (L): 3.372 ----- -0.351 0.526 -0.543 -0.123 RESID 70 (K): -0.883 ----- 0.173 -0.986 -1.526 -0.092 RESID 71 (E): 0.998 ----- -0.075 -0.219 -1.187 0.201 RESID 72 (T): 1.211 ----- -0.443 -0.340 -0.484 0.081 RESID 73 (I): 0.358 ----- -0.712 -0.172 -0.786 -0.424 RESID 74 (N): -1.727 ----- 1.446 -1.234 -1.144 -0.482 RESID 75 (E): 0.976 ----- 0.733 -0.132 -0.967 0.005 RESID 76 (E): 1.971 ----- 0.869 -0.689 -2.271 -0.086 RESID 77 (A): 2.975 ----- -0.682 -0.439 -1.318 0.280 RESID 78 (A): -0.890 ----- 1.648 -0.704 -1.465 -0.278 RESID 79 (E): 1.625 ----- 0.320 -0.449 -1.334 0.048 RESID 80 (W): 0.466 ----- 0.995 0.806 -0.711 -0.235 RESID 81 (D): 0.467 ----- 0.621 -0.094 -1.879 -0.032 RESID 82 (R): 1.997 ----- 0.068 0.475 -0.467 0.361 RESID 83 (L): 1.933 ----- -0.214 -1.359 -0.724 -0.203 RESID 84 (H): 1.523 ----- ----- -0.311 -2.289 -0.283 RESID 85 (P): ----- ----- 0.489 0.320 -1.423 ----- RESID 86 (V): -0.816 ----- 1.361 -1.269 -0.408 -0.175 RESID 87 (H): -1.449 ----- ----- -0.218 -1.897 0.103 RESID 88 (A): -0.317 ----- -0.241 -0.811 -0.780 -0.279 RESID 89 (G): 0.426 ----- -1.570 -0.203 ----- -0.355 RESID 90 (P): ----- ----- 0.738 -0.525 -1.395 ----- RESID 91 (I): 5.392 ----- -0.074 -0.302 -1.230 0.286 RESID 92 (A): 1.056 ----- -2.080 -0.841 -1.264 -0.496 RESID 93 (P): ----- ----- 0.937 -1.051 -1.231 ----- RESID 94 (G): 8.341 ----- 0.318 -0.100 ----- 0.139 RESID 95 (Q): 0.664 ----- 0.268 -0.638 -2.867 -0.110 RESID 96 (M): 0.651 ----- 0.768 -0.427 -1.402 -0.059 RESID 97 (R): -2.404 ----- -1.057 -1.582 -2.172 0.091 RESID 98 (E): -1.354 ----- -0.551 -0.931 -0.929 -0.084 RESID 99 (P): ----- ----- 0.979 0.167 ----- ----- RESID 100 (R): 1.583 ----- 0.002 -1.823 -2.124 1.255 RESID 101 (G): 8.332 ----- 0.092 0.442 ----- 2.380 RESID 102 (S): -0.899 ----- 0.855 -0.861 -1.147 0.733 RESID 103 (D): 0.013 ----- 1.778 -0.660 0.220 -0.099 RESID 104 (I): 7.066 ----- -3.816 1.249 -1.733 -0.095 RESID 105 (A): -5.843 ----- 0.263 -1.432 -1.685 -0.681 RESID 106 (G): -3.168 ----- -1.718 -1.175 ----- -0.452 RESID 107 (T): -2.153 ----- 1.414 -1.643 -0.692 0.284 RESID 108 (T): -8.007 ----- -0.176 -1.182 -0.747 -0.554 RESID 109 (S): -4.373 ----- 0.855 -3.270 1.009 -0.862 RESID 110 (T): -1.086 ----- 0.243 -1.453 0.776 0.623 RESID 111 (L): -0.607 ----- -0.350 -0.985 -1.369 0.265 RESID 112 (Q): -2.652 ----- 1.665 -0.004 -1.016 -0.654 RESID 113 (E): 1.609 ----- -1.194 -0.687 -0.822 -0.016 RESID 114 (Q): -1.173 ----- -0.446 0.121 -2.053 -0.156 RESID 115 (I): -1.627 ----- 1.393 0.118 -0.385 -0.096 RESID 116 (G): 2.966 ----- 0.304 -0.435 ----- -0.220 RESID 117 (W): -0.941 ----- -0.064 2.283 -2.314 0.284 RESID 118 (M): -1.039 ----- 0.188 0.428 0.832 0.156 RESID 119 (T): -2.907 ----- -1.424 -0.844 0.123 -0.007 RESID 120 (H): 0.598 ----- ----- -0.497 -2.744 -0.624 RESID 121 (N): 0.956 ----- -1.221 -1.872 0.848 -1.061 RESID 123 (P): ----- ----- 1.246 0.930 -0.407 ----- RESID 124 (I): 0.733 ----- 1.514 1.493 -0.829 -0.437 RESID 125 (P): ----- ----- -0.207 0.377 -2.062 ----- RESID 126 (V): -2.738 ----- -0.632 -0.242 -0.852 0.923 RESID 127 (G): -1.809 ----- -0.913 -0.487 ----- -0.700 RESID 128 (E): -0.425 ----- 0.791 -1.160 -1.041 -0.078 RESID 129 (I): 1.457 ----- -1.112 -0.129 -0.489 0.064 RESID 130 (Y): -2.234 ----- 1.196 -3.995 -1.941 -0.434 RESID 131 (K): -2.505 ----- -1.169 0.213 -1.076 0.111 RESID 132 (R): -0.632 ----- 0.178 0.225 -1.278 -0.387 RESID 133 (W): 2.653 ----- -0.526 -0.873 0.219 0.276 RESID 134 (I): -0.675 ----- -0.072 -0.832 -0.592 0.453 RESID 135 (I): 1.525 ----- 0.356 0.334 -1.091 0.550 RESID 136 (L): 1.973 ----- 1.499 0.615 -0.432 -0.097 RESID 137 (G): 1.378 ----- -0.817 -0.122 ----- 0.071 RESID 138 (L): 0.723 ----- 0.265 -0.253 -0.522 1.053 RESID 139 (N): 0.097 ----- 0.143 -0.247 -0.000 0.205 RESID 140 (K): -0.388 ----- -0.254 0.180 -0.832 -0.099 RESID 141 (I): 0.287 ----- -0.106 -0.507 -0.834 -0.148 RESID 142 (V): 0.698 ----- 1.902 -0.403 -0.697 0.235 RESID 143 (R): -0.643 ----- -0.463 -0.432 -1.383 -0.309 RESID 144 (M): 2.451 ----- ----- -0.041 -1.168 0.069 RESID 150 (I): ----- ----- -2.082 -9.774 ----- ----- RESID 151 (L): 2.388 ----- 1.950 0.508 -1.740 0.040 RESID 152 (D): 0.475 ----- ----- 1.430 -3.582 0.259 RESID 154 (R): ----- ----- 0.665 0.112 -1.465 ----- RESID 155 (Q): 1.841 ----- 2.032 -0.506 -3.029 -0.039 RESID 156 (G): 4.330 ----- -1.561 1.582 ----- 1.272 RESID 157 (P): ----- ----- -0.136 0.562 ----- ----- RESID 158 (K): 0.011 ----- -0.072 -1.513 -1.467 0.477 RESID 159 (E): 3.877 ----- -0.301 -0.503 0.698 -0.611 RESID 160 (P): ----- ----- 0.482 -0.180 -0.567 ----- RESID 161 (F): 3.370 ----- -0.114 0.173 -1.323 0.203 RESID 162 (R): -1.411 ----- 0.157 0.214 -0.007 0.469 RESID 163 (D): -1.466 ----- 0.151 -0.278 -1.261 -0.848 RESID 164 (Y): 2.422 ----- -0.886 -2.280 -0.728 -0.162 RESID 165 (V): 1.340 ----- -0.064 -0.696 -0.535 0.233 RESID 166 (D): -1.021 ----- -0.044 -0.072 0.268 -0.319 RESID 167 (R): -0.320 ----- 0.469 0.044 -0.969 -0.183 RESID 168 (F): 3.142 ----- ----- 0.092 ----- 0.389 RESID 193 (N): ----- ----- 1.112 -1.044 -2.806 ----- RESID 194 (A): 2.436 ----- -0.506 -0.668 -1.753 -0.285 RESID 195 (N): 1.757 ----- -2.339 -0.798 -2.469 0.748 RESID 196 (P): ----- ----- 0.835 0.059 -0.580 ----- RESID 197 (D): -1.421 ----- 0.575 0.294 -0.055 -0.993 RESID 198 (C): -2.884 ----- 0.351 1.615 -0.966 -0.732 RESID 199 (K): 0.826 ----- -0.224 0.793 -0.946 0.905 RESID 200 (T): -1.959 ----- 0.039 0.129 -0.434 -0.046 RESID 201 (I): 1.940 ----- 0.524 -0.240 -0.547 -0.394 RESID 202 (L): -1.109 ----- 1.724 -0.640 -0.434 -0.081 RESID 203 (K): 0.655 ----- 1.257 0.344 -1.833 -0.069 RESID 204 (A): -0.502 ----- 1.225 1.167 -1.853 -0.305 RESID 205 (L): -1.504 ----- 0.668 1.860 -1.430 0.170 RESID 206 (G): -2.462 ----- -3.297 -0.207 ----- -1.042 RESID 207 (P): ----- ----- 0.616 -0.913 -1.159 ----- RESID 208 (G): 3.311 ----- 1.037 0.456 ----- 0.395 RESID 209 (A): -2.686 ----- 0.026 -0.371 -0.617 -0.657 RESID 210 (T): -1.883 ----- -0.471 -1.001 0.078 0.367 RESID 211 (L): 1.055 ----- 0.583 -0.694 -1.313 0.196 RESID 212 (E): -2.209 ----- 0.857 0.115 -0.978 -0.228 RESID 213 (E): 0.954 ----- 1.308 -0.295 -0.791 0.153 RESID 214 (M): 1.356 ----- -0.966 0.076 -0.455 0.017 RESID 215 (M): -2.282 ----- 1.507 0.382 -0.376 0.335 RESID 216 (T): 1.990 ----- -0.209 -0.164 -0.658 0.272 RESID 217 (A): -1.180 ----- 1.165 0.074 -0.527 -0.175 RESID 218 (C): -4.572 ----- 1.725 1.667 -0.825 -0.355 RESID 219 (Q): 0.941 ----- 0.064 1.050 -0.430 0.067 RESID 220 (G): -2.794 ----- 0.505 -0.381 ----- -0.072 DATA CS_STAT_INFO N RMS: 2.415 ppm Count: 168 Average Difference: 0.069 +/- 2.421 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.019 ppm Count: 179 Average Difference: -0.090 +/- 1.018 ppm DATA CS_STAT_INFO CA RMS: 1.227 ppm Count: 188 Average Difference: 0.330 +/- 1.185 ppm DATA CS_STAT_INFO CB RMS: 1.281 ppm Count: 164 Average Difference: 0.959 +/- 0.851 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 168 Average Difference: 0.003 +/- 0.458 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 117.026 4.771 RESID 2 (I): C 175.076 175.076 174.558 0.518 RESID 2 (I): CA 60.065 60.065 59.974 0.091 RESID 2 (I): CB 36.922 36.922 41.146 -4.224 RESID 2 (I): H 8.833 8.833 8.090 0.743 RESID 3 (V): N 123.386 123.386 124.108 -0.722 RESID 3 (V): C 173.600 173.600 173.809 -0.209 RESID 3 (V): CA 58.889 58.889 59.650 -0.761 RESID 3 (V): CB 34.329 34.329 36.209 -1.880 RESID 3 (V): H 8.866 8.866 9.005 -0.139 RESID 4 (Q): N 122.509 122.509 123.814 -1.305 RESID 4 (Q): C 176.878 176.878 175.738 1.140 RESID 4 (Q): CA 54.598 54.598 54.677 -0.079 RESID 4 (Q): CB 29.830 29.830 30.867 -1.037 RESID 4 (Q): H 8.295 8.295 8.608 -0.313 RESID 5 (N): N 124.919 124.919 123.409 1.510 RESID 5 (N): C 177.265 177.265 177.200 0.065 RESID 5 (N): CA 50.735 50.735 53.604 -2.869 RESID 5 (N): CB 38.044 38.044 39.100 -1.056 RESID 5 (N): H 8.826 8.826 8.938 -0.112 RESID 6 (L): N 119.054 119.054 122.054 -3.000 RESID 6 (L): C 178.117 178.117 177.067 1.050 RESID 6 (L): CA 57.091 57.091 57.468 -0.377 RESID 6 (L): CB 40.486 40.486 41.770 -1.284 RESID 6 (L): H 8.122 8.122 8.669 -0.547 RESID 7 (Q): N 116.418 116.418 117.292 -0.874 RESID 7 (Q): C 176.219 176.219 176.430 -0.211 RESID 7 (Q): CA 55.744 55.744 55.336 0.408 RESID 7 (Q): CB 27.704 27.704 27.717 -0.013 RESID 7 (Q): H 7.508 7.508 7.894 -0.386 RESID 8 (G): N 108.195 108.195 105.842 2.353 RESID 8 (G): C 174.173 174.173 174.090 0.083 RESID 8 (G): CA 44.989 44.989 45.095 -0.106 RESID 8 (G): H 8.030 8.030 7.553 0.477 RESID 9 (Q): N 120.479 120.479 119.079 1.400 RESID 9 (Q): C 175.131 175.131 175.342 -0.211 RESID 9 (Q): CA 53.889 53.889 55.337 -1.448 RESID 9 (Q): CB 28.735 28.735 29.323 -0.588 RESID 9 (Q): H 7.856 7.856 7.995 -0.139 RESID 10 (M): N 121.290 121.290 122.582 -1.292 RESID 10 (M): C 175.928 175.928 176.384 -0.456 RESID 10 (M): CA 53.759 53.759 54.518 -0.759 RESID 10 (M): CB 30.347 30.347 31.717 -1.370 RESID 10 (M): H 8.403 8.403 8.640 -0.237 RESID 11 (V): N 120.364 120.364 119.459 0.905 RESID 11 (V): C 174.208 174.208 174.305 -0.097 RESID 11 (V): CA 59.235 59.235 58.944 0.291 RESID 11 (V): CB 34.606 34.606 35.349 -0.743 RESID 11 (V): H 9.036 9.036 8.886 0.150 RESID 12 (H): N 121.877 121.877 117.889 3.988 RESID 12 (H): CA 56.827 56.827 53.981 2.846 RESID 12 (H): CB 31.713 31.713 30.315 1.398 RESID 12 (H): H 8.642 8.642 8.002 0.640 RESID 13 (Q): N 126.102 126.102 124.592 1.510 RESID 13 (Q): C 173.703 173.703 174.499 -0.796 RESID 13 (Q): CA 53.626 53.626 54.190 -0.564 RESID 13 (Q): CB 31.524 31.524 30.277 1.247 RESID 13 (Q): H 7.905 7.905 8.163 -0.258 RESID 14 (A): N 125.798 125.798 128.501 -2.703 RESID 14 (A): C 178.115 178.115 178.068 0.047 RESID 14 (A): CA 51.739 51.739 52.031 -0.292 RESID 14 (A): CB 18.009 18.009 19.622 -1.613 RESID 14 (A): H 8.248 8.248 8.384 -0.136 RESID 15 (I): N 121.853 121.853 118.928 2.925 RESID 15 (I): C 174.670 174.670 176.235 -1.565 RESID 15 (I): CA 61.604 61.604 61.136 0.468 RESID 15 (I): CB 37.613 37.613 37.592 0.021 RESID 15 (I): H 8.207 8.207 8.401 -0.194 RESID 16 (S): N 123.681 123.681 120.905 2.776 RESID 16 (S): C 174.298 174.298 174.461 -0.163 RESID 16 (S): CA 55.823 55.823 56.890 -1.067 RESID 16 (S): CB 63.057 63.057 64.320 -1.263 RESID 16 (S): H 8.391 8.391 8.258 0.133 RESID 17 (P): C 178.827 178.827 178.014 0.813 RESID 17 (P): CA 65.038 65.038 65.126 -0.088 RESID 17 (P): CB 31.142 31.142 31.852 -0.710 RESID 18 (R): N 116.467 116.467 116.294 0.173 RESID 18 (R): C 179.351 179.351 178.376 0.975 RESID 18 (R): CA 58.853 58.853 60.273 -1.420 RESID 18 (R): CB 28.926 28.926 29.852 -0.925 RESID 18 (R): H 7.914 7.914 7.737 0.177 RESID 19 (T): N 119.838 119.838 115.573 4.265 RESID 19 (T): C 175.796 175.796 176.363 -0.567 RESID 19 (T): CA 65.919 65.919 65.761 0.158 RESID 19 (T): CB 67.762 67.762 68.351 -0.589 RESID 19 (T): H 7.620 7.620 7.346 0.274 RESID 20 (L): N 121.383 121.383 123.047 -1.664 RESID 20 (L): C 178.591 178.591 179.617 -1.026 RESID 20 (L): CA 57.802 57.802 58.102 -0.300 RESID 20 (L): CB 40.426 40.426 41.706 -1.280 RESID 20 (L): H 7.963 7.963 8.558 -0.595 RESID 21 (N): N 116.284 116.284 117.510 -1.226 RESID 21 (N): C 177.526 177.526 177.688 -0.162 RESID 21 (N): CA 55.679 55.679 56.225 -0.546 RESID 21 (N): CB 37.657 37.657 38.035 -0.378 RESID 21 (N): H 8.518 8.518 8.335 0.183 RESID 22 (A): N 122.464 122.464 123.710 -1.246 RESID 22 (A): CA 54.486 54.486 55.205 -0.719 RESID 22 (A): CB 17.409 17.409 18.160 -0.750 RESID 22 (A): H 7.686 7.686 8.033 -0.347 RESID 23 (W): C 175.906 175.906 178.195 -2.289 RESID 23 (W): CA 58.118 58.118 60.334 -2.216 RESID 24 (V): N 118.364 118.364 118.304 0.060 RESID 24 (V): C 178.306 178.306 178.093 0.213 RESID 24 (V): CA 66.121 66.121 65.931 0.189 RESID 24 (V): CB 30.675 30.675 31.416 -0.741 RESID 24 (V): H 8.211 8.211 8.137 0.074 RESID 25 (K): N 118.058 118.058 121.072 -3.014 RESID 25 (K): C 178.704 178.704 179.003 -0.299 RESID 25 (K): CA 58.386 58.386 59.384 -0.998 RESID 25 (K): CB 30.792 30.792 32.358 -1.566 RESID 25 (K): H 7.664 7.664 7.566 0.098 RESID 26 (V): C 177.469 177.469 177.930 -0.461 RESID 26 (V): CA 65.601 65.601 66.744 -1.143 RESID 27 (V): N 120.450 120.450 119.241 1.209 RESID 27 (V): C 179.017 179.017 177.687 1.330 RESID 27 (V): CA 65.332 65.332 66.109 -0.777 RESID 27 (V): H 7.267 7.267 7.384 -0.117 RESID 28 (E): N 120.013 120.013 118.449 1.564 RESID 28 (E): C 178.548 178.548 179.350 -0.802 RESID 28 (E): CA 58.829 58.829 59.171 -0.342 RESID 28 (E): CB 28.996 28.996 29.475 -0.479 RESID 28 (E): H 8.152 8.152 7.527 0.625 RESID 29 (E): N 116.341 116.341 118.725 -2.384 RESID 29 (E): C 178.425 178.425 178.563 -0.138 RESID 29 (E): CA 58.074 58.074 58.015 0.059 RESID 29 (E): CB 29.963 29.963 30.163 -0.200 RESID 29 (E): H 8.016 8.016 8.036 -0.020 RESID 30 (K): N 115.917 115.917 120.251 -4.334 RESID 30 (K): C 176.723 176.723 175.661 1.062 RESID 30 (K): CA 54.979 54.979 53.962 1.017 RESID 30 (K): CB 31.428 31.428 29.962 1.466 RESID 30 (K): H 8.305 8.305 8.322 -0.017 RESID 31 (A): N 123.568 123.568 123.347 0.221 RESID 31 (A): C 174.002 174.002 176.711 -2.709 RESID 31 (A): CA 52.659 52.659 54.444 -1.785 RESID 31 (A): CB 16.561 16.561 18.465 -1.904 RESID 31 (A): H 7.776 7.776 7.270 0.506 RESID 32 (F): N 113.734 113.734 116.740 -3.006 RESID 32 (F): C 174.655 174.655 174.720 -0.065 RESID 32 (F): CA 57.609 57.609 55.896 1.713 RESID 32 (F): CB 36.684 36.684 38.311 -1.627 RESID 32 (F): H 7.165 7.165 8.157 -0.992 RESID 33 (S): N 114.771 114.771 118.746 -3.975 RESID 33 (S): C 173.330 173.330 174.599 -1.269 RESID 33 (S): CA 56.575 56.575 57.088 -0.513 RESID 33 (S): CB 62.710 62.710 63.244 -0.534 RESID 33 (S): H 7.103 7.103 7.551 -0.448 RESID 34 (P): C 178.587 178.587 178.453 0.134 RESID 34 (P): CA 65.758 65.758 65.548 0.210 RESID 34 (P): CB 30.853 30.853 31.854 -1.001 RESID 35 (E): N 116.146 116.146 116.018 0.128 RESID 35 (E): C 177.344 177.344 178.720 -1.376 RESID 35 (E): CA 58.325 58.325 59.152 -0.827 RESID 35 (E): CB 28.896 28.896 28.813 0.083 RESID 35 (E): H 8.524 8.524 8.834 -0.310 RESID 36 (V): N 117.234 117.234 119.885 -2.651 RESID 36 (V): C 176.812 176.812 177.749 -0.937 RESID 36 (V): CA 64.662 64.662 66.113 -1.451 RESID 36 (V): CB 30.815 30.815 31.724 -0.909 RESID 36 (V): H 8.182 8.182 7.973 0.209 RESID 37 (I): N 119.576 119.576 120.444 -0.868 RESID 37 (I): C 175.364 175.364 174.964 0.400 RESID 37 (I): CA 67.294 67.294 67.124 0.170 RESID 37 (I): CB 34.073 34.073 35.546 -1.473 RESID 37 (I): H 7.438 7.438 7.532 -0.094 RESID 38 (P): C 180.208 180.208 178.873 1.335 RESID 38 (P): CA 64.949 64.949 66.044 -1.095 RESID 38 (P): CB 29.647 29.647 31.414 -1.767 RESID 39 (M): N 116.366 116.366 117.213 -0.847 RESID 39 (M): C 177.328 177.328 178.423 -1.095 RESID 39 (M): CA 57.774 57.774 57.804 -0.031 RESID 39 (M): CB 31.107 31.107 31.882 -0.775 RESID 39 (M): H 7.018 7.018 7.616 -0.598 RESID 40 (F): N 120.980 120.980 120.456 0.524 RESID 40 (F): C 178.739 178.739 177.733 1.006 RESID 40 (F): CA 61.458 61.458 61.365 0.093 RESID 40 (F): CB 37.615 37.615 38.837 -1.222 RESID 40 (F): H 8.748 8.748 8.859 -0.111 RESID 41 (S): N 114.837 114.837 115.522 -0.685 RESID 41 (S): C 175.784 175.784 176.465 -0.681 RESID 41 (S): CA 61.979 61.979 60.939 1.040 RESID 41 (S): H 8.327 8.327 8.086 0.241 RESID 42 (A): N 122.409 122.409 124.626 -2.217 RESID 42 (A): C 180.423 180.423 180.076 0.347 RESID 42 (A): CA 54.191 54.191 54.716 -0.525 RESID 42 (A): CB 17.418 17.418 18.612 -1.194 RESID 42 (A): H 7.703 7.703 7.544 0.159 RESID 43 (L): C 176.663 176.663 177.635 -0.972 RESID 43 (L): CA 55.701 55.701 57.003 -1.302 RESID 44 (S): N 109.630 109.630 110.108 -0.478 RESID 44 (S): C 174.789 174.789 174.151 0.638 RESID 44 (S): CA 57.060 57.060 57.358 -0.298 RESID 44 (S): CB 62.801 62.801 63.249 -0.448 RESID 44 (S): H 7.083 7.083 7.385 -0.302 RESID 45 (E): N 125.573 125.573 123.111 2.462 RESID 45 (E): C 178.209 178.209 176.980 1.229 RESID 45 (E): CA 57.828 57.828 57.903 -0.075 RESID 45 (E): CB 28.286 28.286 29.766 -1.480 RESID 45 (E): H 7.005 7.005 7.032 -0.027 RESID 46 (G): N 115.883 115.883 111.760 4.123 RESID 46 (G): C 174.335 174.335 174.052 0.283 RESID 46 (G): CA 45.438 45.438 44.993 0.445 RESID 46 (G): H 9.218 9.218 8.454 0.764 RESID 47 (A): N 120.289 120.289 124.908 -4.619 RESID 47 (A): C 178.457 178.457 177.271 1.186 RESID 47 (A): CA 52.699 52.699 52.031 0.668 RESID 47 (A): CB 19.300 19.300 19.419 -0.119 RESID 47 (A): H 7.425 7.425 7.502 -0.077 RESID 48 (T): N 109.456 109.456 116.195 -6.739 RESID 48 (T): C 174.625 174.625 174.550 0.075 RESID 48 (T): CA 59.497 59.497 60.414 -0.917 RESID 48 (T): CB 68.913 68.913 68.319 0.594 RESID 48 (T): H 8.714 8.714 8.086 0.628 RESID 49 (P): C 176.943 176.943 178.418 -1.475 RESID 49 (P): CA 66.751 66.751 66.362 0.389 RESID 49 (P): CB 29.736 29.736 31.618 -1.882 RESID 50 (Q): N 116.430 116.430 117.469 -1.039 RESID 50 (Q): C 178.919 178.919 177.882 1.037 RESID 50 (Q): CA 59.693 59.693 59.075 0.619 RESID 50 (Q): CB 28.084 28.084 27.996 0.088 RESID 50 (Q): H 8.343 8.343 7.997 0.346 RESID 51 (D): N 120.777 120.777 120.879 -0.102 RESID 51 (D): C 178.224 178.224 178.987 -0.763 RESID 51 (D): CA 57.243 57.243 57.311 -0.068 RESID 51 (D): CB 40.659 40.659 40.417 0.242 RESID 51 (D): H 7.911 7.911 7.664 0.247 RESID 52 (L): N 120.348 120.348 119.309 1.039 RESID 52 (L): C 178.982 178.982 178.901 0.081 RESID 52 (L): CA 57.719 57.719 57.975 -0.256 RESID 52 (L): CB 39.370 39.370 41.773 -2.403 RESID 52 (L): H 8.047 8.047 8.360 -0.313 RESID 53 (N): N 118.184 118.184 117.490 0.694 RESID 53 (N): C 178.149 178.149 177.470 0.679 RESID 53 (N): CA 56.040 56.040 55.930 0.110 RESID 53 (N): CB 36.716 36.716 37.366 -0.650 RESID 53 (N): H 8.598 8.598 8.425 0.173 RESID 54 (T): N 120.221 120.221 117.868 2.353 RESID 54 (T): C 177.093 177.093 176.716 0.377 RESID 54 (T): CA 66.747 66.747 66.377 0.370 RESID 54 (T): CB 67.605 67.605 68.876 -1.271 RESID 54 (T): H 8.376 8.376 7.934 0.442 RESID 55 (M): N 120.351 120.351 119.484 0.867 RESID 55 (M): C 179.471 179.471 178.877 0.594 RESID 55 (M): CA 59.922 59.922 57.941 1.982 RESID 55 (M): CB 32.091 32.091 31.693 0.398 RESID 55 (M): H 7.899 7.899 7.910 -0.011 RESID 56 (L): N 121.056 121.056 119.110 1.946 RESID 56 (L): C 178.977 178.977 179.750 -0.773 RESID 56 (L): CA 57.792 57.792 57.414 0.377 RESID 56 (L): CB 40.223 40.223 41.495 -1.272 RESID 56 (L): H 8.531 8.531 7.953 0.578 RESID 57 (N): N 116.462 116.462 118.529 -2.067 RESID 57 (N): C 177.102 177.102 177.905 -0.803 RESID 57 (N): CA 54.773 54.773 56.530 -1.757 RESID 57 (N): CB 37.592 37.592 38.747 -1.155 RESID 57 (N): H 8.376 8.376 8.624 -0.248 RESID 58 (T): N 111.759 111.759 115.556 -3.797 RESID 58 (T): C 174.958 174.958 175.765 -0.807 RESID 58 (T): CA 63.640 63.640 65.372 -1.732 RESID 58 (T): CB 69.069 69.069 69.167 -0.098 RESID 58 (T): H 7.485 7.485 7.881 -0.396 RESID 59 (V): N 120.111 120.111 116.392 3.719 RESID 59 (V): C 175.994 175.994 176.143 -0.149 RESID 59 (V): CA 62.564 62.564 59.834 2.729 RESID 59 (V): CB 30.523 30.523 30.840 -0.317 RESID 59 (V): H 7.304 7.304 7.562 -0.258 RESID 60 (G): N 113.268 113.268 111.096 2.172 RESID 60 (G): C 174.472 174.472 175.241 -0.769 RESID 60 (G): CA 44.892 44.892 47.169 -2.277 RESID 60 (G): H 8.192 8.192 7.471 0.721 RESID 61 (G): N 108.982 108.982 107.982 1.000 RESID 61 (G): C 173.931 173.931 175.345 -1.414 RESID 61 (G): CA 44.891 44.891 45.837 -0.946 RESID 61 (G): H 8.208 8.208 8.269 -0.061 RESID 62 (H): N 119.366 119.366 122.505 -3.139 RESID 62 (H): CA 55.375 55.375 55.584 -0.209 RESID 62 (H): CB 28.338 28.338 28.179 0.159 RESID 62 (H): H 8.250 8.250 7.554 0.696 RESID 63 (Q): N 120.109 120.109 125.687 -5.578 RESID 63 (Q): C 178.616 178.616 176.972 1.644 RESID 63 (Q): CA 60.120 60.120 59.701 0.419 RESID 63 (Q): CB 27.520 27.520 28.799 -1.278 RESID 63 (Q): H 8.314 8.314 7.898 0.416 RESID 64 (A): N 122.074 122.074 122.277 -0.203 RESID 64 (A): C 180.645 180.645 178.995 1.650 RESID 64 (A): CA 54.781 54.781 54.807 -0.026 RESID 64 (A): CB 16.830 16.830 17.873 -1.043 RESID 64 (A): H 8.641 8.641 8.544 0.097 RESID 65 (A): N 122.037 122.037 120.635 1.402 RESID 65 (A): C 179.165 179.165 178.978 0.187 RESID 65 (A): CA 54.300 54.300 54.713 -0.413 RESID 65 (A): CB 17.403 17.403 18.346 -0.943 RESID 65 (A): H 7.947 7.947 7.904 0.043 RESID 66 (M): N 115.905 115.905 119.078 -3.173 RESID 66 (M): C 179.427 179.427 178.149 1.278 RESID 66 (M): CA 56.210 56.210 58.192 -1.982 RESID 66 (M): CB 29.680 29.680 31.928 -2.248 RESID 66 (M): H 8.328 8.328 8.502 -0.174 RESID 67 (Q): N 120.620 120.620 119.326 1.294 RESID 67 (Q): C 178.381 178.381 178.345 0.036 RESID 67 (Q): CA 58.494 58.494 59.270 -0.776 RESID 67 (Q): CB 26.902 26.902 28.801 -1.899 RESID 67 (Q): H 8.177 8.177 8.287 -0.110 RESID 68 (M): N 119.708 119.708 119.172 0.536 RESID 68 (M): C 179.669 179.669 178.811 0.858 RESID 68 (M): CA 58.422 58.422 59.375 -0.953 RESID 68 (M): CB 31.717 31.717 32.593 -0.876 RESID 68 (M): H 7.565 7.565 7.715 -0.150 RESID 69 (L): N 123.233 123.233 119.847 3.386 RESID 69 (L): C 178.454 178.454 178.791 -0.337 RESID 69 (L): CA 58.509 58.509 57.969 0.540 RESID 69 (L): CB 40.712 40.712 41.251 -0.539 RESID 69 (L): H 8.292 8.292 8.398 -0.106 RESID 70 (K): N 119.545 119.545 120.218 -0.673 RESID 70 (K): C 178.891 178.891 178.733 0.158 RESID 70 (K): CA 59.369 59.369 60.215 -0.846 RESID 70 (K): CB 30.800 30.800 32.274 -1.474 RESID 70 (K): H 8.309 8.309 8.367 -0.058 RESID 71 (E): N 119.052 119.052 117.579 1.473 RESID 71 (E): C 179.463 179.463 179.403 0.060 RESID 71 (E): CA 59.085 59.085 59.217 -0.132 RESID 71 (E): CB 28.395 28.395 29.109 -0.714 RESID 71 (E): H 8.167 8.167 7.955 0.212 RESID 72 (T): N 117.959 117.959 117.980 -0.021 RESID 72 (T): C 175.916 175.916 176.599 -0.683 RESID 72 (T): CA 66.929 66.929 67.017 -0.088 RESID 72 (T): CB 68.245 68.245 68.554 -0.309 RESID 72 (T): H 7.798 7.798 7.757 0.041 RESID 73 (I): N 122.304 122.304 121.797 0.507 RESID 73 (I): C 176.862 176.862 177.590 -0.728 RESID 73 (I): CA 65.578 65.578 65.710 -0.132 RESID 73 (I): CB 37.005 37.005 37.851 -0.846 RESID 73 (I): H 8.264 8.264 8.586 -0.322 RESID 74 (N): N 116.969 116.969 118.195 -1.226 RESID 74 (N): C 178.642 178.642 177.109 1.533 RESID 74 (N): CA 55.608 55.608 56.335 -0.727 RESID 74 (N): CB 36.993 36.993 38.192 -1.199 RESID 74 (N): H 8.168 8.168 8.530 -0.362 RESID 75 (E): N 122.119 122.119 120.163 1.956 RESID 75 (E): C 179.549 179.549 178.735 0.814 RESID 75 (E): CA 58.922 58.922 59.697 -0.775 RESID 75 (E): CB 28.408 28.408 29.608 -1.200 RESID 75 (E): H 7.917 7.917 7.897 0.020 RESID 76 (E): N 120.864 120.864 118.680 2.184 RESID 76 (E): C 179.419 179.419 178.469 0.950 RESID 76 (E): CA 57.666 57.666 58.420 -0.754 RESID 76 (E): CB 26.090 26.090 28.354 -2.264 RESID 76 (E): H 8.093 8.093 8.096 -0.003 RESID 77 (A): N 124.313 124.313 121.508 2.805 RESID 77 (A): C 178.886 178.886 179.199 -0.313 RESID 77 (A): CA 54.409 54.409 54.965 -0.556 RESID 77 (A): CB 16.646 16.646 18.098 -1.452 RESID 77 (A): H 8.252 8.252 7.978 0.274 RESID 78 (A): N 119.677 119.677 120.589 -0.912 RESID 78 (A): C 181.363 181.363 179.403 1.960 RESID 78 (A): CA 54.216 54.216 54.730 -0.514 RESID 78 (A): CB 16.780 16.780 18.270 -1.490 RESID 78 (A): H 7.448 7.448 7.675 -0.227 RESID 79 (E): N 121.439 121.439 119.817 1.622 RESID 79 (E): C 178.435 178.435 178.080 0.355 RESID 79 (E): CA 58.108 58.108 58.574 -0.466 RESID 79 (E): CB 28.086 28.086 29.431 -1.345 RESID 79 (E): H 7.703 7.703 7.661 0.042 RESID 80 (W): N 121.542 121.542 121.295 0.247 RESID 80 (W): C 179.638 179.638 178.031 1.607 RESID 80 (W): CA 61.332 61.332 60.576 0.756 RESID 80 (W): CB 28.839 28.839 29.638 -0.799 RESID 80 (W): H 8.403 8.403 8.654 -0.251 RESID 81 (D): N 120.032 120.032 118.265 1.767 RESID 81 (D): C 178.560 178.560 178.548 0.012 RESID 81 (D): CA 57.136 57.136 57.222 -0.086 RESID 81 (D): CB 38.998 38.998 39.877 -0.879 RESID 81 (D): H 8.160 8.160 8.155 0.005 RESID 82 (R): N 121.010 121.010 119.403 1.607 RESID 82 (R): C 178.218 178.218 178.158 0.060 RESID 82 (R): CA 58.773 58.773 58.366 0.407 RESID 82 (R): CB 29.634 29.634 30.320 -0.686 RESID 82 (R): H 7.773 7.773 7.341 0.432 RESID 83 (L): N 117.073 117.073 118.788 -1.715 RESID 83 (L): C 176.303 176.303 176.694 -0.391 RESID 83 (L): CA 54.728 54.728 55.827 -1.099 RESID 83 (L): CB 41.595 41.595 42.633 -1.038 RESID 83 (L): H 7.524 7.524 7.893 -0.369 RESID 84 (H): N 117.332 117.332 115.979 1.353 RESID 84 (H): CA 52.667 52.667 52.658 0.009 RESID 84 (H): CB 26.492 26.492 28.686 -2.194 RESID 84 (H): H 7.605 7.605 8.009 -0.404 RESID 85 (P): C 177.121 177.121 176.848 0.273 RESID 85 (P): CA 62.693 62.693 62.611 0.082 RESID 85 (P): CB 30.970 30.970 32.476 -1.506 RESID 86 (V): N 121.026 121.026 122.038 -1.012 RESID 86 (V): C 176.285 176.285 175.358 0.927 RESID 86 (V): CA 61.702 61.702 63.203 -1.501 RESID 86 (V): CB 31.980 31.980 32.597 -0.617 RESID 86 (V): H 8.128 8.128 8.323 -0.195 RESID 87 (H): N 125.331 125.331 127.899 -2.568 RESID 87 (H): CA 55.413 55.413 55.498 -0.085 RESID 87 (H): CB 29.192 29.192 31.462 -2.270 RESID 87 (H): H 8.764 8.764 8.658 0.106 RESID 88 (A): N 127.669 127.669 129.413 -1.744 RESID 88 (A): C 177.486 177.486 178.155 -0.669 RESID 88 (A): CA 51.838 51.838 52.397 -0.559 RESID 88 (A): CB 18.382 18.382 19.038 -0.656 RESID 88 (A): H 8.390 8.390 8.536 -0.146 RESID 89 (G): N 109.329 109.329 109.118 0.211 RESID 89 (G): C 171.236 171.236 172.599 -1.363 RESID 89 (G): CA 43.948 43.948 44.138 -0.190 RESID 89 (G): H 7.941 7.941 7.564 0.377 RESID 90 (P): C 176.958 176.958 176.100 0.858 RESID 90 (P): CA 62.511 62.511 62.759 -0.248 RESID 90 (P): CB 31.228 31.228 32.496 -1.268 RESID 91 (I): N 122.182 122.182 122.039 0.143 RESID 91 (I): C 175.783 175.783 176.110 -0.327 RESID 91 (I): CA 59.715 59.715 59.815 -0.100 RESID 91 (I): CB 37.690 37.690 38.010 -0.320 RESID 91 (I): H 8.241 8.241 8.212 0.029 RESID 92 (A): N 130.752 130.752 130.646 0.106 RESID 92 (A): C 175.049 175.049 176.920 -1.871 RESID 92 (A): CA 50.053 50.053 50.902 -0.849 RESID 92 (A): CB 17.025 17.025 18.493 -1.468 RESID 92 (A): H 8.263 8.263 8.368 -0.105 RESID 93 (P): C 178.175 178.175 177.166 1.009 RESID 93 (P): CA 63.531 63.531 64.486 -0.955 RESID 93 (P): CB 30.598 30.598 31.851 -1.253 RESID 94 (G): N 112.274 112.274 103.701 8.573 RESID 94 (G): C 174.269 174.269 173.850 0.419 RESID 94 (G): CA 44.950 44.950 44.937 0.013 RESID 94 (G): H 8.613 8.613 8.150 0.463 RESID 95 (Q): N 120.049 120.049 118.618 1.431 RESID 95 (Q): C 175.195 175.195 175.128 0.067 RESID 95 (Q): CA 54.181 54.181 54.091 0.090 RESID 95 (Q): CB 28.964 28.964 31.285 -2.321 RESID 95 (Q): H 7.788 7.788 7.870 -0.082 RESID 96 (M): N 121.542 121.542 120.371 1.171 RESID 96 (M): C 176.075 176.075 175.316 0.759 RESID 96 (M): CA 54.302 54.302 54.736 -0.434 RESID 96 (M): CB 33.487 33.487 34.814 -1.327 RESID 96 (M): H 8.414 8.414 8.345 0.069 RESID 97 (R): N 123.895 123.895 126.270 -2.375 RESID 97 (R): C 174.886 174.886 175.979 -1.093 RESID 97 (R): CA 54.851 54.851 56.453 -1.602 RESID 97 (R): CB 29.102 29.102 31.274 -2.172 RESID 97 (R): H 8.668 8.668 8.567 0.101 RESID 98 (E): N 123.454 123.454 125.120 -1.666 RESID 98 (E): C 174.698 174.698 175.318 -0.620 RESID 98 (E): CA 53.934 53.934 54.884 -0.950 RESID 98 (E): CB 28.870 28.870 29.789 -0.919 RESID 98 (E): H 8.640 8.640 8.703 -0.063 RESID 99 (P): C 177.310 177.310 176.311 0.999 RESID 99 (P): CA 62.255 62.255 62.016 0.239 RESID 100 (R): N 122.249 122.249 121.473 0.776 RESID 100 (R): C 178.541 178.541 178.322 0.219 RESID 100 (R): CA 52.791 52.791 55.013 -2.222 RESID 100 (R): CB 29.651 29.651 32.034 -2.383 RESID 100 (R): H 9.705 9.705 8.402 1.303 RESID 101 (G): N 117.171 117.171 108.126 9.045 RESID 101 (G): C 176.082 176.082 176.077 0.005 RESID 101 (G): CA 47.978 47.978 47.757 0.222 RESID 101 (G): H 11.576 11.576 9.206 2.370 RESID 102 (S): N 115.107 115.107 115.756 -0.649 RESID 102 (S): C 176.928 176.928 176.229 0.699 RESID 102 (S): CA 60.505 60.505 61.636 -1.131 RESID 102 (S): CB 61.273 61.273 62.540 -1.267 RESID 102 (S): H 9.200 9.200 8.617 0.583 RESID 103 (D): N 123.327 123.327 123.021 0.306 RESID 103 (D): C 179.792 179.792 177.941 1.851 RESID 103 (D): CA 56.436 56.436 57.107 -0.671 RESID 103 (D): CB 40.660 40.660 40.505 0.155 RESID 103 (D): H 7.313 7.313 7.410 -0.097 RESID 104 (I): N 126.089 126.089 118.994 7.095 RESID 104 (I): C 172.708 172.708 176.508 -3.800 RESID 104 (I): CA 65.268 65.268 64.002 1.266 RESID 104 (I): CB 35.733 35.733 37.432 -1.699 RESID 104 (I): H 7.376 7.376 7.441 -0.065 RESID 105 (A): N 112.574 112.574 118.244 -5.670 RESID 105 (A): C 177.245 177.245 177.566 -0.321 RESID 105 (A): CA 50.158 50.158 51.625 -1.467 RESID 105 (A): CB 17.583 17.583 19.130 -1.547 RESID 105 (A): H 6.905 6.905 7.544 -0.639 RESID 106 (G): N 102.545 102.545 106.733 -4.188 RESID 106 (G): C 173.806 173.806 175.458 -1.652 RESID 106 (G): CA 44.935 44.935 45.840 -0.905 RESID 106 (G): H 6.901 6.901 7.338 -0.437 RESID 107 (T): N 113.545 113.545 115.512 -1.967 RESID 107 (T): C 176.994 176.994 175.706 1.288 RESID 107 (T): CA 63.491 63.491 65.249 -1.758 RESID 107 (T): CB 68.163 68.163 68.907 -0.744 RESID 107 (T): H 8.167 8.167 7.888 0.279 RESID 108 (T): N 106.587 106.587 112.101 -5.514 RESID 108 (T): C 173.286 173.286 174.322 -1.036 RESID 108 (T): CA 60.644 60.644 61.359 -0.715 RESID 108 (T): CB 68.841 68.841 69.787 -0.946 RESID 108 (T): H 7.078 7.078 7.586 -0.508 RESID 109 (S): N 112.545 112.545 116.962 -4.417 RESID 109 (S): C 174.072 174.072 173.557 0.515 RESID 109 (S): CA 53.759 53.759 57.315 -3.556 RESID 109 (S): CB 65.925 65.925 66.319 -0.394 RESID 109 (S): H 7.063 7.063 7.920 -0.857 RESID 110 (T): N 113.000 113.000 114.405 -1.405 RESID 110 (T): C 175.876 175.876 175.791 0.085 RESID 110 (T): CA 59.109 59.109 60.401 -1.292 RESID 110 (T): CB 70.769 70.769 70.548 0.221 RESID 110 (T): H 8.787 8.787 8.557 0.230 RESID 111 (L): N 122.955 122.955 122.403 0.552 RESID 111 (L): C 178.190 178.190 179.041 -0.851 RESID 111 (L): CA 57.509 57.509 58.094 -0.585 RESID 111 (L): CB 39.984 39.984 40.713 -0.729 RESID 111 (L): H 8.744 8.744 8.515 0.229 RESID 112 (Q): N 116.038 116.038 117.843 -1.805 RESID 112 (Q): C 179.694 179.694 178.515 1.179 RESID 112 (Q): CA 59.104 59.104 59.508 -0.404 RESID 112 (Q): CB 26.831 26.831 27.807 -0.976 RESID 112 (Q): H 8.087 8.087 8.731 -0.644 RESID 113 (E): N 121.141 121.141 119.966 1.175 RESID 113 (E): C 177.739 177.739 179.060 -1.321 RESID 113 (E): CA 58.363 58.363 59.111 -0.748 RESID 113 (E): CB 28.268 28.268 29.148 -0.880 RESID 113 (E): H 7.597 7.597 7.650 -0.053 RESID 114 (Q): N 118.191 118.191 119.378 -1.187 RESID 114 (Q): C 178.242 178.242 178.649 -0.407 RESID 114 (Q): CA 59.584 59.584 59.465 0.119 RESID 114 (Q): CB 26.944 26.944 28.941 -1.997 RESID 114 (Q): H 7.939 7.939 8.154 -0.215 RESID 115 (I): N 118.450 118.450 120.013 -1.563 RESID 115 (I): C 179.560 179.560 178.166 1.394 RESID 115 (I): CA 65.128 65.128 64.981 0.147 RESID 115 (I): CB 37.374 37.374 37.707 -0.333 RESID 115 (I): H 8.568 8.568 8.627 -0.059 RESID 116 (G): N 111.333 111.333 108.044 3.289 RESID 116 (G): C 176.068 176.068 176.284 -0.216 RESID 116 (G): CA 46.753 46.753 46.835 -0.082 RESID 116 (G): H 8.096 8.096 8.160 -0.064 RESID 117 (W): N 121.898 121.898 122.693 -0.795 RESID 117 (W): C 178.922 178.922 178.911 0.011 RESID 117 (W): CA 61.621 61.621 58.563 3.058 RESID 117 (W): CB 26.857 26.857 29.131 -2.274 RESID 117 (W): H 8.209 8.209 7.981 0.228 RESID 118 (M): N 116.542 116.542 117.754 -1.212 RESID 118 (M): C 177.388 177.388 177.380 0.008 RESID 118 (M): CA 59.236 59.236 57.859 1.377 RESID 118 (M): CB 33.926 33.926 32.628 1.298 RESID 118 (M): H 8.444 8.444 8.378 0.066 RESID 119 (T): N 105.059 105.059 108.438 -3.379 RESID 119 (T): C 173.698 173.698 174.518 -0.820 RESID 119 (T): CA 60.733 60.733 61.763 -1.030 RESID 119 (T): CB 69.513 69.513 69.501 0.012 RESID 119 (T): H 7.846 7.846 7.830 0.016 RESID 120 (H): N 123.771 123.771 124.429 -0.658 RESID 120 (H): CA 56.833 56.833 57.068 -0.235 RESID 120 (H): CB 28.064 28.064 31.302 -3.238 RESID 120 (H): H 7.164 7.164 7.856 -0.692 RESID 121 (N): N 119.903 119.903 120.387 -0.484 RESID 121 (N): C 172.676 172.676 173.514 -0.838 RESID 121 (N): CA 48.856 48.856 50.724 -1.868 RESID 121 (N): CB 39.097 39.097 38.165 0.932 RESID 121 (N): H 7.343 7.343 7.458 -0.115 RESID 123 (P): C 177.534 177.534 176.076 1.458 RESID 123 (P): CA 63.741 63.741 63.225 0.516 RESID 123 (P): CB 31.775 31.775 32.265 -0.490 RESID 124 (I): N 122.849 122.849 121.968 0.881 RESID 124 (I): C 176.283 176.283 174.791 1.492 RESID 124 (I): CA 58.730 58.730 57.175 1.556 RESID 124 (I): CB 37.233 37.233 37.903 -0.670 RESID 124 (I): H 8.169 8.169 8.626 -0.457 RESID 125 (P): C 176.868 176.868 178.040 -1.172 RESID 125 (P): CA 62.385 62.385 62.155 0.230 RESID 125 (P): CB 27.782 27.782 29.522 -1.740 RESID 126 (V): N 116.294 116.294 118.371 -2.077 RESID 126 (V): C 176.590 176.590 177.030 -0.440 RESID 126 (V): CA 65.363 65.363 65.379 -0.016 RESID 126 (V): CB 29.835 29.835 31.009 -1.174 RESID 126 (V): H 8.970 8.970 7.995 0.975 RESID 127 (G): N 106.447 106.447 108.297 -1.850 RESID 127 (G): C 174.703 174.703 175.482 -0.779 RESID 127 (G): CA 46.749 46.749 47.274 -0.525 RESID 127 (G): H 7.652 7.652 8.382 -0.730 RESID 128 (E): N 121.623 121.623 122.264 -0.641 RESID 128 (E): C 179.564 179.564 178.807 0.757 RESID 128 (E): CA 57.803 57.803 58.872 -1.069 RESID 128 (E): CB 28.431 28.431 29.301 -0.870 RESID 128 (E): H 7.487 7.487 7.566 -0.079 RESID 129 (I): N 121.512 121.512 119.999 1.513 RESID 129 (I): C 176.160 176.160 177.341 -1.181 RESID 129 (I): CA 64.812 64.812 64.915 -0.103 RESID 129 (I): CB 37.048 37.048 37.520 -0.472 RESID 129 (I): H 7.989 7.989 7.959 0.030 RESID 130 (Y): N 117.173 117.173 119.422 -2.249 RESID 130 (Y): C 178.253 178.253 177.094 1.159 RESID 130 (Y): CA 55.781 55.781 59.817 -4.036 RESID 130 (Y): CB 35.821 35.821 37.796 -1.975 RESID 130 (Y): H 7.165 7.165 7.634 -0.469 RESID 131 (K): N 116.783 116.783 119.412 -2.629 RESID 131 (K): C 177.704 177.704 178.633 -0.929 RESID 131 (K): CA 59.987 59.987 59.739 0.248 RESID 131 (K): CB 31.065 31.065 32.153 -1.088 RESID 131 (K): H 7.893 7.893 7.810 0.083 RESID 132 (R): N 118.109 118.109 119.777 -1.668 RESID 132 (R): C 179.163 179.163 178.647 0.516 RESID 132 (R): CA 59.443 59.443 59.823 -0.380 RESID 132 (R): CB 28.311 28.311 30.026 -1.715 RESID 132 (R): H 7.444 7.444 7.797 -0.353 RESID 133 (W): N 122.208 122.208 118.563 3.645 RESID 133 (W): C 178.412 178.412 178.940 -0.528 RESID 133 (W): CA 57.982 57.982 58.882 -0.900 RESID 133 (W): CB 28.473 28.473 28.578 -0.105 RESID 133 (W): H 7.848 7.848 7.550 0.298 RESID 134 (I): N 119.377 119.377 120.016 -0.639 RESID 134 (I): C 178.229 178.229 178.277 -0.048 RESID 134 (I): CA 64.967 64.967 65.797 -0.830 RESID 134 (I): CB 36.899 36.899 37.472 -0.574 RESID 134 (I): H 8.366 8.366 7.915 0.451 RESID 135 (I): N 121.583 121.583 120.055 1.528 RESID 135 (I): C 178.458 178.458 177.983 0.475 RESID 135 (I): CA 65.759 65.759 65.657 0.102 RESID 135 (I): CB 36.560 36.560 37.650 -1.090 RESID 135 (I): H 8.721 8.721 8.095 0.626 RESID 136 (L): N 122.910 122.910 119.845 3.065 RESID 136 (L): C 180.667 180.667 179.303 1.364 RESID 136 (L): CA 58.390 58.390 58.047 0.343 RESID 136 (L): CB 40.278 40.278 41.262 -0.984 RESID 136 (L): H 8.195 8.195 8.266 -0.071 RESID 137 (G): N 108.295 108.295 107.126 1.169 RESID 137 (G): C 175.559 175.559 176.080 -0.521 RESID 137 (G): CA 47.061 47.061 47.059 0.001 RESID 137 (G): H 8.105 8.105 7.973 0.132 RESID 138 (L): N 123.082 123.082 122.558 0.524 RESID 138 (L): C 178.850 178.850 178.764 0.086 RESID 138 (L): CA 57.568 57.568 57.818 -0.250 RESID 138 (L): CB 40.986 40.986 41.596 -0.610 RESID 138 (L): H 9.333 9.333 8.358 0.975 RESID 139 (N): N 117.938 117.938 117.655 0.283 RESID 139 (N): C 177.742 177.742 177.524 0.218 RESID 139 (N): CA 56.583 56.583 56.405 0.178 RESID 139 (N): CB 38.574 38.574 38.299 0.275 RESID 139 (N): H 8.607 8.607 8.347 0.260 RESID 140 (K): N 119.634 119.634 120.085 -0.451 RESID 140 (K): C 178.941 178.941 179.175 -0.234 RESID 140 (K): CA 59.532 59.532 59.534 -0.002 RESID 140 (K): CB 31.590 31.590 32.431 -0.841 RESID 140 (K): H 7.489 7.489 7.594 -0.105 RESID 141 (I): N 120.495 120.495 120.169 0.326 RESID 141 (I): C 178.242 178.242 178.302 -0.060 RESID 141 (I): CA 64.715 64.715 65.169 -0.454 RESID 141 (I): CB 37.361 37.361 38.154 -0.793 RESID 141 (I): H 7.820 7.820 7.948 -0.128 RESID 142 (V): N 118.963 118.963 118.867 0.096 RESID 142 (V): C 178.837 178.837 177.671 1.166 RESID 142 (V): CA 65.102 65.102 65.677 -0.575 RESID 142 (V): CB 30.802 30.802 31.598 -0.796 RESID 142 (V): H 8.420 8.420 8.167 0.253 RESID 143 (R): N 118.110 118.110 118.623 -0.513 RESID 143 (R): C 177.905 177.905 178.167 -0.262 RESID 143 (R): CA 58.020 58.020 58.687 -0.667 RESID 143 (R): CB 29.103 29.103 30.201 -1.098 RESID 143 (R): H 7.513 7.513 8.001 -0.488 RESID 144 (M): N 118.063 118.063 119.021 -0.958 RESID 144 (M): CA 57.002 57.002 57.759 -0.757 RESID 144 (M): CB 31.937 31.937 33.749 -1.812 RESID 144 (M): H 7.708 7.708 7.638 0.070 RESID 150 (I): C 175.950 175.950 176.344 -0.394 RESID 150 (I): CA 54.937 54.937 62.475 -7.538 RESID 151 (L): N 121.739 121.739 122.927 -1.188 RESID 151 (L): C 179.081 179.081 177.176 1.905 RESID 151 (L): CA 57.887 57.887 57.397 0.490 RESID 151 (L): CB 40.276 40.276 42.082 -1.806 RESID 151 (L): H 8.088 8.088 8.150 -0.062 RESID 152 (D): N 116.919 116.919 114.114 2.805 RESID 152 (D): CA 54.733 54.733 53.226 1.507 RESID 152 (D): CB 37.577 37.577 40.892 -3.314 RESID 152 (D): H 8.280 8.280 8.384 -0.104 RESID 154 (R): C 175.767 175.767 175.231 0.536 RESID 154 (R): CA 53.765 53.765 54.470 -0.705 RESID 154 (R): CB 31.828 31.828 33.480 -1.652 RESID 155 (Q): N 127.597 127.597 125.998 1.599 RESID 155 (Q): C 177.138 177.138 175.241 1.897 RESID 155 (Q): CA 55.402 55.402 55.800 -0.398 RESID 155 (Q): CB 26.369 26.369 29.326 -2.957 RESID 155 (Q): H 7.702 7.702 7.642 0.060 RESID 156 (G): N 116.971 116.971 112.663 4.308 RESID 156 (G): C 173.487 173.487 175.005 -1.518 RESID 156 (G): CA 44.620 44.620 43.016 1.604 RESID 156 (G): H 9.766 9.766 8.475 1.291 RESID 157 (P): C 177.024 177.024 176.968 0.056 RESID 157 (P): CA 65.236 65.236 64.676 0.560 RESID 158 (K): N 115.398 115.398 114.102 1.296 RESID 158 (K): C 175.647 175.647 175.794 -0.147 RESID 158 (K): CA 53.552 53.552 55.022 -1.470 RESID 158 (K): CB 31.288 31.288 32.885 -1.597 RESID 158 (K): H 8.449 8.449 7.918 0.531 RESID 159 (E): N 126.015 126.015 123.179 2.836 RESID 159 (E): C 174.613 174.613 174.881 -0.268 RESID 159 (E): CA 53.094 53.094 53.680 -0.586 RESID 159 (E): CB 30.960 30.960 29.339 1.621 RESID 159 (E): H 6.965 6.965 7.564 -0.599 RESID 160 (P): C 177.549 177.549 177.259 0.290 RESID 160 (P): CA 62.981 62.981 63.192 -0.211 RESID 160 (P): CB 31.569 31.569 32.189 -0.620 RESID 161 (F): N 128.330 128.330 124.866 3.464 RESID 161 (F): C 176.802 176.802 176.903 -0.101 RESID 161 (F): CA 62.509 62.509 62.350 0.159 RESID 161 (F): CB 38.425 38.425 39.733 -1.308 RESID 161 (F): H 9.365 9.365 9.153 0.212 RESID 162 (R): N 115.935 115.935 117.688 -1.753 RESID 162 (R): C 177.306 177.306 177.787 -0.481 RESID 162 (R): CA 59.309 59.309 59.209 0.099 RESID 162 (R): CB 28.973 28.973 29.054 -0.081 RESID 162 (R): H 8.955 8.955 8.484 0.471 RESID 163 (D): N 119.341 119.341 120.872 -1.531 RESID 163 (D): C 178.200 178.200 178.056 0.144 RESID 163 (D): CA 56.673 56.673 56.864 -0.191 RESID 163 (D): CB 39.404 39.404 40.454 -1.050 RESID 163 (D): H 6.915 6.915 7.765 -0.850 RESID 164 (Y): N 124.517 124.517 122.091 2.426 RESID 164 (Y): C 176.010 176.010 176.972 -0.962 RESID 164 (Y): CA 59.022 59.022 61.201 -2.179 RESID 164 (Y): CB 37.334 37.334 38.284 -0.950 RESID 164 (Y): H 7.449 7.449 7.615 -0.166 RESID 165 (V): N 120.308 120.308 118.627 1.681 RESID 165 (V): C 177.809 177.809 178.074 -0.265 RESID 165 (V): CA 66.119 66.119 67.007 -0.888 RESID 165 (V): CB 30.516 30.516 30.493 0.023 RESID 165 (V): H 8.233 8.233 8.002 0.231 RESID 166 (D): N 118.556 118.556 119.797 -1.241 RESID 166 (D): C 178.967 178.967 178.537 0.430 RESID 166 (D): CA 57.397 57.397 57.490 -0.093 RESID 166 (D): CB 40.402 40.402 40.704 -0.302 RESID 166 (D): H 7.477 7.477 7.794 -0.317 RESID 167 (R): N 119.305 119.305 119.966 -0.661 RESID 167 (R): C 179.130 179.130 178.360 0.770 RESID 167 (R): CA 59.632 59.632 58.499 1.133 RESID 167 (R): CB 29.301 29.301 29.496 -0.195 RESID 167 (R): H 7.763 7.763 7.890 -0.127 RESID 168 (F): N 124.615 124.615 120.597 4.018 RESID 168 (F): CA 61.879 61.879 62.114 -0.234 RESID 168 (F): H 8.964 8.964 8.482 0.482 RESID 193 (N): C 175.073 175.073 173.995 1.078 RESID 193 (N): CA 52.412 52.412 52.907 -0.495 RESID 193 (N): CB 37.527 37.527 39.408 -1.881 RESID 194 (A): N 124.930 124.930 122.471 2.459 RESID 194 (A): C 175.707 175.707 176.964 -1.257 RESID 194 (A): CA 51.299 51.299 52.078 -0.779 RESID 194 (A): CB 17.885 17.885 19.712 -1.827 RESID 194 (A): H 7.170 7.170 7.460 -0.290 RESID 195 (N): N 119.594 119.594 119.664 -0.070 RESID 195 (N): C 172.979 172.979 175.315 -2.336 RESID 195 (N): CA 50.967 50.967 51.906 -0.938 RESID 195 (N): CB 34.808 34.808 37.211 -2.402 RESID 195 (N): H 8.983 8.983 8.206 0.777 RESID 196 (P): C 178.957 178.957 178.101 0.856 RESID 196 (P): CA 66.313 66.313 66.233 0.081 RESID 196 (P): CB 31.188 31.188 31.766 -0.578 RESID 197 (D): N 115.874 115.874 116.549 -0.675 RESID 197 (D): C 179.114 179.114 178.433 0.681 RESID 197 (D): CA 56.882 56.882 56.598 0.284 RESID 197 (D): CB 40.320 40.320 40.436 -0.116 RESID 197 (D): H 7.625 7.625 8.566 -0.941 RESID 198 (C): N 116.924 116.924 119.838 -2.914 RESID 198 (C): C 176.465 176.465 176.038 0.427 RESID 198 (C): CA 63.169 63.169 61.530 1.639 RESID 198 (C): CB 27.167 27.167 28.019 -0.852 RESID 198 (C): H 8.464 8.464 9.189 -0.725 RESID 199 (K): N 122.133 122.133 121.235 0.898 RESID 199 (K): C 178.115 178.115 178.545 -0.430 RESID 199 (K): CA 60.964 60.964 60.054 0.910 RESID 199 (K): CB 31.361 31.361 32.387 -1.026 RESID 199 (K): H 9.412 9.412 8.594 0.818 RESID 200 (T): N 113.262 113.262 113.126 0.136 RESID 200 (T): C 176.415 176.415 176.486 -0.071 RESID 200 (T): CA 66.219 66.219 65.811 0.408 RESID 200 (T): CB 68.297 68.297 68.512 -0.215 RESID 200 (T): H 7.494 7.494 7.734 -0.240 RESID 201 (I): N 122.732 122.732 121.627 1.105 RESID 201 (I): C 178.415 178.415 178.458 -0.043 RESID 201 (I): CA 63.967 63.967 62.681 1.286 RESID 201 (I): CB 37.242 37.242 37.036 0.206 RESID 201 (I): H 6.728 6.728 7.107 -0.379 RESID 202 (L): N 119.251 119.251 120.733 -1.482 RESID 202 (L): C 180.658 180.658 179.175 1.483 RESID 202 (L): CA 57.064 57.064 57.868 -0.804 RESID 202 (L): CB 40.987 40.987 41.333 -0.346 RESID 202 (L): H 8.385 8.385 8.551 -0.166 RESID 203 (K): N 119.240 119.240 118.594 0.646 RESID 203 (K): C 178.347 178.347 177.092 1.255 RESID 203 (K): CA 58.297 58.297 57.957 0.340 RESID 203 (K): CB 30.704 30.704 32.537 -1.833 RESID 203 (K): H 8.395 8.395 8.466 -0.071 RESID 204 (A): N 120.584 120.584 121.091 -0.507 RESID 204 (A): C 178.811 178.811 177.586 1.225 RESID 204 (A): CA 52.939 52.939 51.773 1.166 RESID 204 (A): CB 17.462 17.462 19.313 -1.851 RESID 204 (A): H 7.115 7.115 7.421 -0.306 RESID 205 (L): N 118.684 118.684 120.435 -1.751 RESID 205 (L): C 178.468 178.468 177.433 1.035 RESID 205 (L): CA 55.890 55.890 54.342 1.548 RESID 205 (L): CB 41.404 41.404 42.404 -1.000 RESID 205 (L): H 7.352 7.352 7.238 0.114 RESID 206 (G): N 104.984 104.984 107.456 -2.472 RESID 206 (G): C 171.732 171.732 174.928 -3.196 RESID 206 (G): CA 43.912 43.912 44.328 -0.416 RESID 206 (G): H 7.381 7.381 8.431 -1.050 RESID 207 (P): C 178.227 178.227 177.607 0.620 RESID 207 (P): CA 63.017 63.017 63.913 -0.896 RESID 207 (P): CB 30.945 30.945 32.104 -1.159 RESID 208 (G): N 110.320 110.320 107.057 3.263 RESID 208 (G): C 174.622 174.622 173.607 1.015 RESID 208 (G): CA 44.911 44.911 44.475 0.436 RESID 208 (G): H 8.686 8.686 8.294 0.392 RESID 209 (A): N 123.707 123.707 124.875 -1.168 RESID 209 (A): C 177.737 177.737 177.427 0.310 RESID 209 (A): CA 52.003 52.003 52.570 -0.567 RESID 209 (A): CB 18.744 18.744 19.240 -0.496 RESID 209 (A): H 7.150 7.150 7.856 -0.706 RESID 210 (T): N 113.619 113.619 114.691 -1.072 RESID 210 (T): C 175.876 175.876 176.132 -0.256 RESID 210 (T): CA 60.024 60.024 60.813 -0.790 RESID 210 (T): CB 70.901 70.901 70.289 0.612 RESID 210 (T): H 8.527 8.527 7.902 0.625 RESID 211 (L): N 122.955 122.955 124.096 -1.141 RESID 211 (L): C 179.156 179.156 179.217 -0.061 RESID 211 (L): CA 57.708 57.708 58.511 -0.803 RESID 211 (L): CB 40.105 40.105 41.542 -1.437 RESID 211 (L): H 8.744 8.744 8.726 0.018 RESID 212 (E): N 117.895 117.895 119.373 -1.478 RESID 212 (E): C 179.562 179.562 178.870 0.692 RESID 212 (E): CA 59.890 59.890 59.786 0.104 RESID 212 (E): CB 28.175 28.175 29.276 -1.101 RESID 212 (E): H 8.475 8.475 8.712 -0.237 RESID 213 (E): N 120.952 120.952 119.388 1.564 RESID 213 (E): C 180.145 180.145 179.117 1.028 RESID 213 (E): CA 58.972 58.972 58.995 -0.023 RESID 213 (E): CB 28.702 28.702 29.130 -0.428 RESID 213 (E): H 7.697 7.697 7.583 0.114 RESID 214 (M): N 120.336 120.336 119.629 0.707 RESID 214 (M): C 177.479 177.479 178.417 -0.938 RESID 214 (M): CA 59.799 59.799 59.861 -0.062 RESID 214 (M): CB 32.189 32.189 32.590 -0.401 RESID 214 (M): H 8.425 8.425 8.408 0.017 RESID 215 (M): N 117.288 117.288 119.380 -2.092 RESID 215 (M): C 179.727 179.727 178.131 1.596 RESID 215 (M): CA 58.940 58.940 58.362 0.578 RESID 215 (M): CB 31.779 31.779 31.982 -0.203 RESID 215 (M): H 8.724 8.724 8.387 0.337 RESID 216 (T): N 117.071 117.071 115.299 1.772 RESID 216 (T): C 176.723 176.723 177.235 -0.512 RESID 216 (T): CA 66.075 66.075 66.766 -0.691 RESID 216 (T): CB 68.086 68.086 68.669 -0.583 RESID 216 (T): H 8.249 8.249 8.001 0.248 RESID 217 (A): N 123.326 123.326 124.723 -1.397 RESID 217 (A): C 179.598 179.598 178.632 0.966 RESID 217 (A): CA 54.428 54.428 54.427 0.001 RESID 217 (A): CB 18.026 18.026 18.574 -0.548 RESID 217 (A): H 7.888 7.888 8.227 -0.339 RESID 218 (C): N 111.345 111.345 116.250 -4.905 RESID 218 (C): C 175.569 175.569 173.903 1.666 RESID 218 (C): CA 59.945 59.945 58.416 1.529 RESID 218 (C): CB 27.627 27.627 27.983 -0.356 RESID 218 (C): H 7.323 7.323 7.679 -0.356 RESID 219 (Q): N 122.489 122.489 121.526 0.963 RESID 219 (Q): C 176.515 176.515 176.343 0.172 RESID 219 (Q): CA 57.867 57.867 57.273 0.595 RESID 219 (Q): CB 27.685 27.685 28.919 -1.234 RESID 219 (Q): H 7.449 7.449 7.384 0.065 RESID 220 (G): N 109.961 109.961 113.365 -3.404 RESID 220 (G): C 174.537 174.537 173.815 0.722 RESID 220 (G): CA 44.908 44.908 45.394 -0.486 RESID 220 (G): H 8.537 8.537 8.645 -0.108 N HA C CA CB H RESID 3 (V): -0.722 ----- -0.209 -0.761 -1.880 -0.139 RESID 4 (Q): -1.305 ----- 1.140 -0.079 -1.037 -0.313 RESID 5 (N): 1.510 ----- 0.065 -2.869 -1.056 -0.112 RESID 6 (L): -3.000 ----- 1.050 -0.377 -1.284 -0.547 RESID 7 (Q): -0.874 ----- -0.211 0.408 -0.013 -0.386 RESID 8 (G): 2.353 ----- 0.083 -0.106 ----- 0.477 RESID 9 (Q): 1.400 ----- -0.211 -1.448 -0.588 -0.139 RESID 10 (M): -1.292 ----- -0.456 -0.759 -1.370 -0.237 RESID 11 (V): 0.905 ----- -0.097 0.291 -0.743 0.150 RESID 12 (H): 3.988 ----- ----- 2.846 1.398 0.640 RESID 13 (Q): 1.510 ----- -0.796 -0.564 1.247 -0.258 RESID 14 (A): -2.703 ----- 0.047 -0.292 -1.613 -0.136 RESID 15 (I): 2.925 ----- -1.565 0.468 0.021 -0.194 RESID 16 (S): 2.776 ----- -0.163 -1.067 -1.263 0.133 RESID 17 (P): ----- ----- 0.813 -0.088 -0.710 ----- RESID 18 (R): 0.173 ----- 0.975 -1.420 -0.925 0.177 RESID 19 (T): 4.265 ----- -0.567 0.158 -0.589 0.274 RESID 20 (L): -1.664 ----- -1.026 -0.300 -1.280 -0.595 RESID 21 (N): -1.226 ----- -0.162 -0.546 -0.378 0.183 RESID 22 (A): -1.246 ----- ----- -0.719 -0.750 -0.347 RESID 23 (W): ----- ----- -2.289 -2.216 ----- ----- RESID 24 (V): 0.060 ----- 0.213 0.189 -0.741 0.074 RESID 25 (K): -3.014 ----- -0.299 -0.998 -1.566 0.098 RESID 26 (V): ----- ----- -0.461 -1.143 ----- ----- RESID 27 (V): 1.209 ----- 1.330 -0.777 ----- -0.117 RESID 28 (E): 1.564 ----- -0.802 -0.342 -0.479 0.625 RESID 29 (E): -2.384 ----- -0.138 0.059 -0.200 -0.020 RESID 30 (K): -4.334 ----- 1.062 1.017 1.466 -0.017 RESID 31 (A): 0.221 ----- -2.709 -1.785 -1.904 0.506 RESID 32 (F): -3.006 ----- -0.065 1.713 -1.627 -0.992 RESID 33 (S): -3.975 ----- -1.269 -0.513 -0.534 -0.448 RESID 34 (P): ----- ----- 0.134 0.210 -1.001 ----- RESID 35 (E): 0.128 ----- -1.376 -0.827 0.083 -0.310 RESID 36 (V): -2.651 ----- -0.937 -1.451 -0.909 0.209 RESID 37 (I): -0.868 ----- 0.400 0.170 -1.473 -0.094 RESID 38 (P): ----- ----- 1.335 -1.095 -1.767 ----- RESID 39 (M): -0.847 ----- -1.095 -0.031 -0.775 -0.598 RESID 40 (F): 0.524 ----- 1.006 0.093 -1.222 -0.111 RESID 41 (S): -0.685 ----- -0.681 1.040 ----- 0.241 RESID 42 (A): -2.217 ----- 0.347 -0.525 -1.194 0.159 RESID 43 (L): ----- ----- -0.972 -1.302 ----- ----- RESID 44 (S): -0.478 ----- 0.638 -0.298 -0.448 -0.302 RESID 45 (E): 2.462 ----- 1.229 -0.075 -1.480 -0.027 RESID 46 (G): 4.123 ----- 0.283 0.445 ----- 0.764 RESID 47 (A): -4.619 ----- 1.186 0.668 -0.119 -0.077 RESID 48 (T): -6.739 ----- 0.075 -0.917 0.594 0.628 RESID 49 (P): ----- ----- -1.475 0.389 -1.882 ----- RESID 50 (Q): -1.039 ----- 1.037 0.619 0.088 0.346 RESID 51 (D): -0.102 ----- -0.763 -0.068 0.242 0.247 RESID 52 (L): 1.039 ----- 0.081 -0.256 -2.403 -0.313 RESID 53 (N): 0.694 ----- 0.679 0.110 -0.650 0.173 RESID 54 (T): 2.353 ----- 0.377 0.370 -1.271 0.442 RESID 55 (M): 0.867 ----- 0.594 1.982 0.398 -0.011 RESID 56 (L): 1.946 ----- -0.773 0.377 -1.272 0.578 RESID 57 (N): -2.067 ----- -0.803 -1.757 -1.155 -0.248 RESID 58 (T): -3.797 ----- -0.807 -1.732 -0.098 -0.396 RESID 59 (V): 3.719 ----- -0.149 2.729 -0.317 -0.258 RESID 60 (G): 2.172 ----- -0.769 -2.277 ----- 0.721 RESID 61 (G): 1.000 ----- -1.414 -0.946 ----- -0.061 RESID 62 (H): -3.139 ----- ----- -0.209 0.159 0.696 RESID 63 (Q): -5.578 ----- 1.644 0.419 -1.278 0.416 RESID 64 (A): -0.203 ----- 1.650 -0.026 -1.043 0.097 RESID 65 (A): 1.402 ----- 0.187 -0.413 -0.943 0.043 RESID 66 (M): -3.173 ----- 1.278 -1.982 -2.248 -0.174 RESID 67 (Q): 1.294 ----- 0.036 -0.776 -1.899 -0.110 RESID 68 (M): 0.536 ----- 0.858 -0.953 -0.876 -0.150 RESID 69 (L): 3.386 ----- -0.337 0.540 -0.539 -0.106 RESID 70 (K): -0.673 ----- 0.158 -0.846 -1.474 -0.058 RESID 71 (E): 1.473 ----- 0.060 -0.132 -0.714 0.212 RESID 72 (T): -0.021 ----- -0.683 -0.088 -0.309 0.041 RESID 73 (I): 0.507 ----- -0.728 -0.132 -0.846 -0.322 RESID 74 (N): -1.226 ----- 1.533 -0.727 -1.199 -0.362 RESID 75 (E): 1.956 ----- 0.814 -0.775 -1.200 0.020 RESID 76 (E): 2.184 ----- 0.950 -0.754 -2.264 -0.003 RESID 77 (A): 2.805 ----- -0.313 -0.556 -1.452 0.274 RESID 78 (A): -0.912 ----- 1.960 -0.514 -1.490 -0.227 RESID 79 (E): 1.622 ----- 0.355 -0.466 -1.345 0.042 RESID 80 (W): 0.247 ----- 1.607 0.756 -0.799 -0.251 RESID 81 (D): 1.767 ----- 0.012 -0.086 -0.879 0.005 RESID 82 (R): 1.607 ----- 0.060 0.407 -0.686 0.432 RESID 83 (L): -1.715 ----- -0.391 -1.099 -1.038 -0.369 RESID 84 (H): 1.353 ----- ----- 0.009 -2.194 -0.404 RESID 85 (P): ----- ----- 0.273 0.082 -1.506 ----- RESID 86 (V): -1.012 ----- 0.927 -1.501 -0.617 -0.195 RESID 87 (H): -2.568 ----- ----- -0.085 -2.270 0.106 RESID 88 (A): -1.744 ----- -0.669 -0.559 -0.656 -0.146 RESID 89 (G): 0.211 ----- -1.363 -0.190 ----- 0.377 RESID 90 (P): ----- ----- 0.858 -0.248 -1.268 ----- RESID 91 (I): 0.143 ----- -0.327 -0.100 -0.320 0.029 RESID 92 (A): 0.106 ----- -1.871 -0.849 -1.468 -0.105 RESID 93 (P): ----- ----- 1.009 -0.955 -1.253 ----- RESID 94 (G): 8.573 ----- 0.419 0.013 ----- 0.463 RESID 95 (Q): 1.431 ----- 0.067 0.090 -2.321 -0.082 RESID 96 (M): 1.171 ----- 0.759 -0.434 -1.327 0.069 RESID 97 (R): -2.375 ----- -1.093 -1.602 -2.172 0.101 RESID 98 (E): -1.666 ----- -0.620 -0.950 -0.919 -0.063 RESID 99 (P): ----- ----- 0.999 0.239 ----- ----- RESID 100 (R): 0.776 ----- 0.219 -2.222 -2.383 1.303 RESID 101 (G): 9.045 ----- 0.005 0.222 ----- 2.370 RESID 102 (S): -0.649 ----- 0.699 -1.131 -1.267 0.583 RESID 103 (D): 0.306 ----- 1.851 -0.671 0.155 -0.097 RESID 104 (I): 7.095 ----- -3.800 1.266 -1.699 -0.065 RESID 105 (A): -5.670 ----- -0.321 -1.467 -1.547 -0.639 RESID 106 (G): -4.188 ----- -1.652 -0.905 ----- -0.437 RESID 107 (T): -1.967 ----- 1.288 -1.758 -0.744 0.279 RESID 108 (T): -5.514 ----- -1.036 -0.715 -0.946 -0.508 RESID 109 (S): -4.417 ----- 0.515 -3.556 -0.394 -0.857 RESID 110 (T): -1.405 ----- 0.085 -1.292 0.221 0.230 RESID 111 (L): 0.552 ----- -0.851 -0.585 -0.729 0.229 RESID 112 (Q): -1.805 ----- 1.179 -0.404 -0.976 -0.644 RESID 113 (E): 1.175 ----- -1.321 -0.748 -0.880 -0.053 RESID 114 (Q): -1.187 ----- -0.407 0.119 -1.997 -0.215 RESID 115 (I): -1.563 ----- 1.394 0.147 -0.333 -0.059 RESID 116 (G): 3.289 ----- -0.216 -0.082 ----- -0.064 RESID 117 (W): -0.795 ----- 0.011 3.058 -2.274 0.228 RESID 118 (M): -1.212 ----- 0.008 1.377 1.298 0.066 RESID 119 (T): -3.379 ----- -0.820 -1.030 0.012 0.016 RESID 120 (H): -0.658 ----- ----- -0.235 -3.238 -0.692 RESID 121 (N): -0.484 ----- -0.838 -1.868 0.932 -0.115 RESID 123 (P): ----- ----- 1.458 0.516 -0.490 ----- RESID 124 (I): 0.881 ----- 1.492 1.556 -0.670 -0.457 RESID 125 (P): ----- ----- -1.172 0.230 -1.740 ----- RESID 126 (V): -2.077 ----- -0.440 -0.016 -1.174 0.975 RESID 127 (G): -1.850 ----- -0.779 -0.525 ----- -0.730 RESID 128 (E): -0.641 ----- 0.757 -1.069 -0.870 -0.079 RESID 129 (I): 1.513 ----- -1.181 -0.103 -0.472 0.030 RESID 130 (Y): -2.249 ----- 1.159 -4.036 -1.975 -0.469 RESID 131 (K): -2.629 ----- -0.929 0.248 -1.088 0.083 RESID 132 (R): -1.668 ----- 0.516 -0.380 -1.715 -0.353 RESID 133 (W): 3.645 ----- -0.528 -0.900 -0.105 0.298 RESID 134 (I): -0.639 ----- -0.048 -0.830 -0.574 0.451 RESID 135 (I): 1.528 ----- 0.475 0.102 -1.090 0.626 RESID 136 (L): 3.065 ----- 1.364 0.343 -0.984 -0.071 RESID 137 (G): 1.169 ----- -0.521 0.001 ----- 0.132 RESID 138 (L): 0.524 ----- 0.086 -0.250 -0.610 0.975 RESID 139 (N): 0.283 ----- 0.218 0.178 0.275 0.260 RESID 140 (K): -0.451 ----- -0.234 -0.002 -0.841 -0.105 RESID 141 (I): 0.326 ----- -0.060 -0.454 -0.793 -0.128 RESID 142 (V): 0.096 ----- 1.166 -0.575 -0.796 0.253 RESID 143 (R): -0.513 ----- -0.262 -0.667 -1.098 -0.488 RESID 144 (M): -0.958 ----- ----- -0.757 -1.812 0.070 RESID 150 (I): ----- ----- -0.394 -7.538 ----- ----- RESID 151 (L): -1.188 ----- 1.905 0.490 -1.806 -0.062 RESID 152 (D): 2.805 ----- ----- 1.507 -3.314 -0.104 RESID 154 (R): ----- ----- 0.536 -0.705 -1.652 ----- RESID 155 (Q): 1.599 ----- 1.897 -0.398 -2.957 0.060 RESID 156 (G): 4.308 ----- -1.518 1.604 ----- 1.291 RESID 157 (P): ----- ----- 0.056 0.560 ----- ----- RESID 158 (K): 1.296 ----- -0.147 -1.470 -1.597 0.531 RESID 159 (E): 2.836 ----- -0.268 -0.586 1.621 -0.599 RESID 160 (P): ----- ----- 0.290 -0.211 -0.620 ----- RESID 161 (F): 3.464 ----- -0.101 0.159 -1.308 0.212 RESID 162 (R): -1.753 ----- -0.481 0.099 -0.081 0.471 RESID 163 (D): -1.531 ----- 0.144 -0.191 -1.050 -0.850 RESID 164 (Y): 2.426 ----- -0.962 -2.179 -0.950 -0.166 RESID 165 (V): 1.681 ----- -0.265 -0.888 0.023 0.231 RESID 166 (D): -1.241 ----- 0.430 -0.093 -0.302 -0.317 RESID 167 (R): -0.661 ----- 0.770 1.133 -0.195 -0.127 RESID 168 (F): 4.018 ----- ----- -0.234 ----- 0.482 RESID 193 (N): ----- ----- 1.078 -0.495 -1.881 ----- RESID 194 (A): 2.459 ----- -1.257 -0.779 -1.827 -0.290 RESID 195 (N): -0.070 ----- -2.336 -0.938 -2.402 0.777 RESID 196 (P): ----- ----- 0.856 0.081 -0.578 ----- RESID 197 (D): -0.675 ----- 0.681 0.284 -0.116 -0.941 RESID 198 (C): -2.914 ----- 0.427 1.639 -0.852 -0.725 RESID 199 (K): 0.898 ----- -0.430 0.910 -1.026 0.818 RESID 200 (T): 0.136 ----- -0.071 0.408 -0.215 -0.240 RESID 201 (I): 1.105 ----- -0.043 1.286 0.206 -0.379 RESID 202 (L): -1.482 ----- 1.483 -0.804 -0.346 -0.166 RESID 203 (K): 0.646 ----- 1.255 0.340 -1.833 -0.071 RESID 204 (A): -0.507 ----- 1.225 1.166 -1.851 -0.306 RESID 205 (L): -1.751 ----- 1.035 1.548 -1.000 0.114 RESID 206 (G): -2.472 ----- -3.196 -0.416 ----- -1.050 RESID 207 (P): ----- ----- 0.620 -0.896 -1.159 ----- RESID 208 (G): 3.263 ----- 1.015 0.436 ----- 0.392 RESID 209 (A): -1.168 ----- 0.310 -0.567 -0.496 -0.706 RESID 210 (T): -1.072 ----- -0.256 -0.790 0.612 0.625 RESID 211 (L): -1.141 ----- -0.061 -0.803 -1.437 0.018 RESID 212 (E): -1.478 ----- 0.692 0.104 -1.101 -0.237 RESID 213 (E): 1.564 ----- 1.028 -0.023 -0.428 0.114 RESID 214 (M): 0.707 ----- -0.938 -0.062 -0.401 0.017 RESID 215 (M): -2.092 ----- 1.596 0.578 -0.203 0.337 RESID 216 (T): 1.772 ----- -0.512 -0.691 -0.583 0.248 RESID 217 (A): -1.397 ----- 0.966 0.001 -0.548 -0.339 RESID 218 (C): -4.905 ----- 1.666 1.529 -0.356 -0.356 RESID 219 (Q): 0.963 ----- 0.172 0.595 -1.234 0.065 RESID 220 (G): -3.404 ----- 0.722 -0.486 ----- -0.108 DATA CS_STAT_INFO N RMS: 2.481 ppm Count: 168 Average Difference: 0.040 +/- 2.488 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.993 ppm Count: 179 Average Difference: -0.053 +/- 0.994 ppm DATA CS_STAT_INFO CA RMS: 1.161 ppm Count: 188 Average Difference: 0.305 +/- 1.123 ppm DATA CS_STAT_INFO CB RMS: 1.290 ppm Count: 164 Average Difference: 0.939 +/- 0.888 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 168 Average Difference: -0.011 +/- 0.451 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 120.259 1.538 RESID 2 (I): C 175.076 175.076 175.765 -0.689 RESID 2 (I): CA 60.065 60.065 60.136 -0.072 RESID 2 (I): CB 36.922 36.922 40.890 -3.968 RESID 2 (I): H 8.833 8.833 8.028 0.805 RESID 3 (V): N 123.386 123.386 123.101 0.285 RESID 3 (V): C 173.600 173.600 173.511 0.089 RESID 3 (V): CA 58.889 58.889 59.545 -0.656 RESID 3 (V): CB 34.329 34.329 35.627 -1.298 RESID 3 (V): H 8.866 8.866 8.909 -0.043 RESID 4 (Q): N 122.509 122.509 121.934 0.575 RESID 4 (Q): C 176.878 176.878 176.335 0.543 RESID 4 (Q): CA 54.598 54.598 54.570 0.028 RESID 4 (Q): CB 29.830 29.830 30.494 -0.664 RESID 4 (Q): H 8.295 8.295 8.459 -0.164 RESID 5 (N): N 124.919 124.919 123.780 1.139 RESID 5 (N): C 177.265 177.265 177.430 -0.165 RESID 5 (N): CA 50.735 50.735 53.996 -3.261 RESID 5 (N): CB 38.044 38.044 39.011 -0.967 RESID 5 (N): H 8.826 8.826 8.861 -0.035 RESID 6 (L): N 119.054 119.054 122.455 -3.401 RESID 6 (L): C 178.117 178.117 177.706 0.411 RESID 6 (L): CA 57.091 57.091 57.281 -0.190 RESID 6 (L): CB 40.486 40.486 40.802 -0.316 RESID 6 (L): H 8.122 8.122 8.702 -0.580 RESID 7 (Q): N 116.418 116.418 116.560 -0.142 RESID 7 (Q): C 176.219 176.219 176.293 -0.074 RESID 7 (Q): CA 55.744 55.744 55.678 0.066 RESID 7 (Q): CB 27.704 27.704 28.478 -0.774 RESID 7 (Q): H 7.508 7.508 8.070 -0.562 RESID 8 (G): N 108.195 108.195 105.799 2.396 RESID 8 (G): C 174.173 174.173 173.768 0.405 RESID 8 (G): CA 44.989 44.989 45.088 -0.099 RESID 8 (G): H 8.030 8.030 7.711 0.319 RESID 9 (Q): N 120.479 120.479 119.248 1.231 RESID 9 (Q): C 175.131 175.131 175.810 -0.679 RESID 9 (Q): CA 53.889 53.889 55.292 -1.403 RESID 9 (Q): CB 28.735 28.735 29.343 -0.608 RESID 9 (Q): H 7.856 7.856 8.002 -0.146 RESID 10 (M): N 121.290 121.290 122.211 -0.921 RESID 10 (M): C 175.928 175.928 175.660 0.268 RESID 10 (M): CA 53.759 53.759 54.347 -0.588 RESID 10 (M): CB 30.347 30.347 30.819 -0.472 RESID 10 (M): H 8.403 8.403 8.561 -0.158 RESID 11 (V): N 120.364 120.364 117.719 2.645 RESID 11 (V): C 174.208 174.208 174.492 -0.284 RESID 11 (V): CA 59.235 59.235 59.056 0.179 RESID 11 (V): CB 34.606 34.606 35.108 -0.502 RESID 11 (V): H 9.036 9.036 8.967 0.069 RESID 12 (H): N 121.877 121.877 122.160 -0.283 RESID 12 (H): CA 56.827 56.827 56.141 0.686 RESID 12 (H): CB 31.713 31.713 30.930 0.783 RESID 12 (H): H 8.642 8.642 8.478 0.164 RESID 13 (Q): N 126.102 126.102 126.783 -0.681 RESID 13 (Q): C 173.703 173.703 174.045 -0.342 RESID 13 (Q): CA 53.626 53.626 54.236 -0.611 RESID 13 (Q): CB 31.524 31.524 30.974 0.551 RESID 13 (Q): H 7.905 7.905 7.923 -0.018 RESID 14 (A): N 125.798 125.798 128.457 -2.659 RESID 14 (A): C 178.115 178.115 178.112 0.003 RESID 14 (A): CA 51.739 51.739 52.320 -0.581 RESID 14 (A): CB 18.009 18.009 19.561 -1.552 RESID 14 (A): H 8.248 8.248 8.461 -0.213 RESID 15 (I): N 121.853 121.853 122.234 -0.381 RESID 15 (I): C 174.670 174.670 176.821 -2.151 RESID 15 (I): CA 61.604 61.604 61.426 0.178 RESID 15 (I): CB 37.613 37.613 37.223 0.390 RESID 15 (I): H 8.207 8.207 8.506 -0.299 RESID 16 (S): N 123.681 123.681 122.461 1.220 RESID 16 (S): C 174.298 174.298 174.281 0.017 RESID 16 (S): CA 55.823 55.823 57.123 -1.300 RESID 16 (S): CB 63.057 63.057 64.350 -1.293 RESID 16 (S): H 8.391 8.391 8.229 0.162 RESID 17 (P): C 178.827 178.827 177.833 0.994 RESID 17 (P): CA 65.038 65.038 65.197 -0.159 RESID 17 (P): CB 31.142 31.142 31.752 -0.610 RESID 18 (R): N 116.467 116.467 116.223 0.244 RESID 18 (R): C 179.351 179.351 178.341 1.010 RESID 18 (R): CA 58.853 58.853 58.750 0.103 RESID 18 (R): CB 28.926 28.926 29.216 -0.290 RESID 18 (R): H 7.914 7.914 7.794 0.120 RESID 19 (T): N 119.838 119.838 115.913 3.925 RESID 19 (T): C 175.796 175.796 176.607 -0.811 RESID 19 (T): CA 65.919 65.919 65.940 -0.021 RESID 19 (T): CB 67.762 67.762 68.300 -0.538 RESID 19 (T): H 7.620 7.620 7.310 0.310 RESID 20 (L): N 121.383 121.383 122.748 -1.365 RESID 20 (L): C 178.591 178.591 179.591 -1.000 RESID 20 (L): CA 57.802 57.802 57.998 -0.196 RESID 20 (L): CB 40.426 40.426 41.562 -1.137 RESID 20 (L): H 7.963 7.963 8.582 -0.619 RESID 21 (N): N 116.284 116.284 117.605 -1.321 RESID 21 (N): C 177.526 177.526 177.713 -0.187 RESID 21 (N): CA 55.679 55.679 56.017 -0.338 RESID 21 (N): CB 37.657 37.657 37.810 -0.153 RESID 21 (N): H 8.518 8.518 8.340 0.178 RESID 22 (A): N 122.464 122.464 123.677 -1.213 RESID 22 (A): CA 54.486 54.486 55.181 -0.695 RESID 22 (A): CB 17.409 17.409 18.185 -0.776 RESID 22 (A): H 7.686 7.686 8.017 -0.331 RESID 23 (W): C 175.906 175.906 178.037 -2.131 RESID 23 (W): CA 58.118 58.118 60.221 -2.103 RESID 24 (V): N 118.364 118.364 114.288 4.076 RESID 24 (V): C 178.306 178.306 177.544 0.762 RESID 24 (V): CA 66.121 66.121 65.466 0.655 RESID 24 (V): CB 30.675 30.675 31.246 -0.571 RESID 24 (V): H 8.211 8.211 8.056 0.155 RESID 25 (K): N 118.058 118.058 121.583 -3.525 RESID 25 (K): C 178.704 178.704 178.695 0.009 RESID 25 (K): CA 58.386 58.386 59.239 -0.853 RESID 25 (K): CB 30.792 30.792 32.611 -1.819 RESID 25 (K): H 7.664 7.664 7.538 0.126 RESID 26 (V): C 177.469 177.469 178.000 -0.531 RESID 26 (V): CA 65.601 65.601 66.650 -1.049 RESID 27 (V): N 120.450 120.450 118.845 1.605 RESID 27 (V): C 179.017 179.017 177.711 1.306 RESID 27 (V): CA 65.332 65.332 66.114 -0.782 RESID 27 (V): H 7.267 7.267 7.381 -0.115 RESID 28 (E): N 120.013 120.013 119.384 0.629 RESID 28 (E): C 178.548 178.548 179.252 -0.704 RESID 28 (E): CA 58.829 58.829 59.309 -0.480 RESID 28 (E): CB 28.996 28.996 29.549 -0.553 RESID 28 (E): H 8.152 8.152 7.607 0.545 RESID 29 (E): N 116.341 116.341 118.568 -2.227 RESID 29 (E): C 178.425 178.425 178.614 -0.189 RESID 29 (E): CA 58.074 58.074 58.114 -0.040 RESID 29 (E): CB 29.963 29.963 30.406 -0.443 RESID 29 (E): H 8.016 8.016 8.034 -0.018 RESID 30 (K): N 115.917 115.917 119.644 -3.727 RESID 30 (K): C 176.723 176.723 175.669 1.054 RESID 30 (K): CA 54.979 54.979 54.293 0.686 RESID 30 (K): CB 31.428 31.428 30.192 1.236 RESID 30 (K): H 8.305 8.305 8.285 0.020 RESID 31 (A): N 123.568 123.568 123.106 0.462 RESID 31 (A): C 174.002 174.002 176.835 -2.833 RESID 31 (A): CA 52.659 52.659 54.453 -1.794 RESID 31 (A): CB 16.561 16.561 18.656 -2.095 RESID 31 (A): H 7.776 7.776 7.287 0.489 RESID 32 (F): N 113.734 113.734 116.533 -2.799 RESID 32 (F): C 174.655 174.655 174.541 0.114 RESID 32 (F): CA 57.609 57.609 56.045 1.564 RESID 32 (F): CB 36.684 36.684 38.256 -1.572 RESID 32 (F): H 7.165 7.165 8.133 -0.968 RESID 33 (S): N 114.771 114.771 117.694 -2.923 RESID 33 (S): C 173.330 173.330 174.594 -1.264 RESID 33 (S): CA 56.575 56.575 56.267 0.308 RESID 33 (S): CB 62.710 62.710 64.156 -1.446 RESID 33 (S): H 7.103 7.103 7.601 -0.498 RESID 34 (P): C 178.587 178.587 178.114 0.473 RESID 34 (P): CA 65.758 65.758 65.211 0.547 RESID 34 (P): CB 30.853 30.853 31.773 -0.920 RESID 35 (E): N 116.146 116.146 117.866 -1.720 RESID 35 (E): C 177.344 177.344 178.156 -0.812 RESID 35 (E): CA 58.325 58.325 58.765 -0.440 RESID 35 (E): CB 28.896 28.896 29.304 -0.408 RESID 35 (E): H 8.524 8.524 7.666 0.858 RESID 36 (V): N 117.234 117.234 119.459 -2.225 RESID 36 (V): C 176.812 176.812 177.704 -0.892 RESID 36 (V): CA 64.662 64.662 66.444 -1.782 RESID 36 (V): CB 30.815 30.815 31.658 -0.843 RESID 36 (V): H 8.182 8.182 7.894 0.288 RESID 37 (I): N 119.576 119.576 120.312 -0.736 RESID 37 (I): C 175.364 175.364 174.885 0.479 RESID 37 (I): CA 67.294 67.294 67.249 0.045 RESID 37 (I): CB 34.073 34.073 35.554 -1.481 RESID 37 (I): H 7.438 7.438 7.544 -0.106 RESID 38 (P): C 180.208 180.208 179.040 1.168 RESID 38 (P): CA 64.949 64.949 65.937 -0.988 RESID 38 (P): CB 29.647 29.647 31.607 -1.960 RESID 39 (M): N 116.366 116.366 117.041 -0.675 RESID 39 (M): C 177.328 177.328 178.307 -0.979 RESID 39 (M): CA 57.774 57.774 57.682 0.092 RESID 39 (M): CB 31.107 31.107 31.686 -0.579 RESID 39 (M): H 7.018 7.018 7.574 -0.556 RESID 40 (F): N 120.980 120.980 120.941 0.039 RESID 40 (F): C 178.739 178.739 177.168 1.571 RESID 40 (F): CA 61.458 61.458 61.497 -0.039 RESID 40 (F): CB 37.615 37.615 39.013 -1.398 RESID 40 (F): H 8.748 8.748 8.910 -0.162 RESID 41 (S): N 114.837 114.837 115.193 -0.356 RESID 41 (S): C 175.784 175.784 176.653 -0.869 RESID 41 (S): CA 61.979 61.979 61.661 0.318 RESID 41 (S): H 8.327 8.327 8.166 0.161 RESID 42 (A): N 122.409 122.409 125.611 -3.202 RESID 42 (A): C 180.423 180.423 180.234 0.189 RESID 42 (A): CA 54.191 54.191 54.645 -0.454 RESID 42 (A): CB 17.418 17.418 18.568 -1.150 RESID 42 (A): H 7.703 7.703 7.610 0.093 RESID 43 (L): C 176.663 176.663 178.514 -1.851 RESID 43 (L): CA 55.701 55.701 56.962 -1.261 RESID 44 (S): N 109.630 109.630 112.174 -2.544 RESID 44 (S): C 174.789 174.789 173.690 1.099 RESID 44 (S): CA 57.060 57.060 58.030 -0.970 RESID 44 (S): CB 62.801 62.801 62.707 0.094 RESID 44 (S): H 7.083 7.083 7.577 -0.494 RESID 45 (E): N 125.573 125.573 120.869 4.704 RESID 45 (E): C 178.209 178.209 177.322 0.887 RESID 45 (E): CA 57.828 57.828 57.305 0.523 RESID 45 (E): CB 28.286 28.286 28.914 -0.628 RESID 45 (E): H 7.005 7.005 7.111 -0.106 RESID 46 (G): N 115.883 115.883 111.601 4.282 RESID 46 (G): C 174.335 174.335 174.205 0.130 RESID 46 (G): CA 45.438 45.438 45.139 0.299 RESID 46 (G): H 9.218 9.218 8.885 0.333 RESID 47 (A): N 120.289 120.289 124.771 -4.482 RESID 47 (A): C 178.457 178.457 177.219 1.238 RESID 47 (A): CA 52.699 52.699 52.052 0.647 RESID 47 (A): CB 19.300 19.300 19.449 -0.149 RESID 47 (A): H 7.425 7.425 7.482 -0.057 RESID 48 (T): N 109.456 109.456 115.811 -6.355 RESID 48 (T): C 174.625 174.625 174.769 -0.144 RESID 48 (T): CA 59.497 59.497 59.749 -0.252 RESID 48 (T): CB 68.913 68.913 68.621 0.292 RESID 48 (T): H 8.714 8.714 7.997 0.717 RESID 49 (P): C 176.943 176.943 178.480 -1.537 RESID 49 (P): CA 66.751 66.751 66.341 0.410 RESID 49 (P): CB 29.736 29.736 31.686 -1.950 RESID 50 (Q): N 116.430 116.430 117.388 -0.958 RESID 50 (Q): C 178.919 178.919 177.825 1.094 RESID 50 (Q): CA 59.693 59.693 59.078 0.615 RESID 50 (Q): CB 28.084 28.084 28.024 0.059 RESID 50 (Q): H 8.343 8.343 8.393 -0.050 RESID 51 (D): N 120.777 120.777 120.744 0.033 RESID 51 (D): C 178.224 178.224 179.132 -0.908 RESID 51 (D): CA 57.243 57.243 57.230 0.013 RESID 51 (D): CB 40.659 40.659 40.515 0.144 RESID 51 (D): H 7.911 7.911 7.730 0.181 RESID 52 (L): N 120.348 120.348 119.442 0.906 RESID 52 (L): C 178.982 178.982 179.065 -0.083 RESID 52 (L): CA 57.719 57.719 58.357 -0.638 RESID 52 (L): CB 39.370 39.370 41.847 -2.477 RESID 52 (L): H 8.047 8.047 8.365 -0.318 RESID 53 (N): N 118.184 118.184 117.096 1.088 RESID 53 (N): C 178.149 178.149 177.315 0.834 RESID 53 (N): CA 56.040 56.040 56.150 -0.110 RESID 53 (N): CB 36.716 36.716 38.858 -2.142 RESID 53 (N): H 8.598 8.598 8.389 0.209 RESID 54 (T): N 120.221 120.221 114.931 5.290 RESID 54 (T): C 177.093 177.093 177.178 -0.085 RESID 54 (T): CA 66.747 66.747 66.155 0.592 RESID 54 (T): CB 67.605 67.605 68.885 -1.280 RESID 54 (T): H 8.376 8.376 8.004 0.372 RESID 55 (M): N 120.351 120.351 120.546 -0.195 RESID 55 (M): C 179.471 179.471 178.889 0.582 RESID 55 (M): CA 59.922 59.922 58.043 1.879 RESID 55 (M): CB 32.091 32.091 31.884 0.207 RESID 55 (M): H 7.899 7.899 7.945 -0.046 RESID 56 (L): N 121.056 121.056 119.339 1.717 RESID 56 (L): C 178.977 178.977 179.742 -0.765 RESID 56 (L): CA 57.792 57.792 57.653 0.140 RESID 56 (L): CB 40.223 40.223 41.421 -1.198 RESID 56 (L): H 8.531 8.531 8.086 0.445 RESID 57 (N): N 116.462 116.462 117.815 -1.353 RESID 57 (N): C 177.102 177.102 177.701 -0.599 RESID 57 (N): CA 54.773 54.773 55.864 -1.091 RESID 57 (N): CB 37.592 37.592 38.559 -0.967 RESID 57 (N): H 8.376 8.376 8.629 -0.253 RESID 58 (T): N 111.759 111.759 114.231 -2.472 RESID 58 (T): C 174.958 174.958 176.018 -1.060 RESID 58 (T): CA 63.640 63.640 64.859 -1.219 RESID 58 (T): CB 69.069 69.069 69.129 -0.061 RESID 58 (T): H 7.485 7.485 7.865 -0.380 RESID 59 (V): N 120.111 120.111 116.319 3.792 RESID 59 (V): C 175.994 175.994 176.260 -0.266 RESID 59 (V): CA 62.564 62.564 59.826 2.738 RESID 59 (V): CB 30.523 30.523 30.887 -0.363 RESID 59 (V): H 7.304 7.304 7.565 -0.261 RESID 60 (G): N 113.268 113.268 111.105 2.163 RESID 60 (G): C 174.472 174.472 175.227 -0.755 RESID 60 (G): CA 44.892 44.892 47.176 -2.284 RESID 60 (G): H 8.192 8.192 7.465 0.727 RESID 61 (G): N 108.982 108.982 107.905 1.077 RESID 61 (G): C 173.931 173.931 175.323 -1.392 RESID 61 (G): CA 44.891 44.891 45.853 -0.962 RESID 61 (G): H 8.208 8.208 8.255 -0.047 RESID 62 (H): N 119.366 119.366 122.235 -2.869 RESID 62 (H): CA 55.375 55.375 55.693 -0.318 RESID 62 (H): CB 28.338 28.338 27.830 0.508 RESID 62 (H): H 8.250 8.250 7.614 0.636 RESID 63 (Q): N 120.109 120.109 124.241 -4.132 RESID 63 (Q): C 178.616 178.616 177.527 1.089 RESID 63 (Q): CA 60.120 60.120 59.687 0.433 RESID 63 (Q): CB 27.520 27.520 28.886 -1.366 RESID 63 (Q): H 8.314 8.314 7.934 0.380 RESID 64 (A): N 122.074 122.074 121.830 0.244 RESID 64 (A): C 180.645 180.645 178.782 1.863 RESID 64 (A): CA 54.781 54.781 54.826 -0.045 RESID 64 (A): CB 16.830 16.830 17.892 -1.062 RESID 64 (A): H 8.641 8.641 8.481 0.160 RESID 65 (A): N 122.037 122.037 120.257 1.780 RESID 65 (A): C 179.165 179.165 178.896 0.269 RESID 65 (A): CA 54.300 54.300 54.812 -0.512 RESID 65 (A): CB 17.403 17.403 18.364 -0.961 RESID 65 (A): H 7.947 7.947 7.960 -0.013 RESID 66 (M): N 115.905 115.905 118.797 -2.892 RESID 66 (M): C 179.427 179.427 178.232 1.195 RESID 66 (M): CA 56.210 56.210 58.128 -1.918 RESID 66 (M): CB 29.680 29.680 31.991 -2.311 RESID 66 (M): H 8.328 8.328 8.505 -0.177 RESID 67 (Q): N 120.620 120.620 119.740 0.880 RESID 67 (Q): C 178.381 178.381 178.384 -0.003 RESID 67 (Q): CA 58.494 58.494 58.788 -0.294 RESID 67 (Q): CB 26.902 26.902 28.184 -1.282 RESID 67 (Q): H 8.177 8.177 8.186 -0.009 RESID 68 (M): N 119.708 119.708 118.574 1.134 RESID 68 (M): C 179.669 179.669 178.903 0.766 RESID 68 (M): CA 58.422 58.422 57.620 0.802 RESID 68 (M): CB 31.717 31.717 31.748 -0.031 RESID 68 (M): H 7.565 7.565 7.712 -0.147 RESID 69 (L): N 123.233 123.233 121.352 1.881 RESID 69 (L): C 178.454 178.454 178.252 0.202 RESID 69 (L): CA 58.509 58.509 58.697 -0.188 RESID 69 (L): CB 40.712 40.712 41.671 -0.959 RESID 69 (L): H 8.292 8.292 8.454 -0.162 RESID 70 (K): N 119.545 119.545 120.123 -0.578 RESID 70 (K): C 178.891 178.891 178.534 0.357 RESID 70 (K): CA 59.369 59.369 60.352 -0.984 RESID 70 (K): CB 30.800 30.800 32.167 -1.367 RESID 70 (K): H 8.309 8.309 8.307 0.002 RESID 71 (E): N 119.052 119.052 118.186 0.866 RESID 71 (E): C 179.463 179.463 178.965 0.498 RESID 71 (E): CA 59.085 59.085 59.398 -0.313 RESID 71 (E): CB 28.395 28.395 29.435 -1.040 RESID 71 (E): H 8.167 8.167 7.885 0.282 RESID 72 (T): N 117.959 117.959 117.180 0.779 RESID 72 (T): C 175.916 175.916 176.569 -0.653 RESID 72 (T): CA 66.929 66.929 67.385 -0.456 RESID 72 (T): CB 68.245 68.245 68.760 -0.515 RESID 72 (T): H 7.798 7.798 7.722 0.076 RESID 73 (I): N 122.304 122.304 121.849 0.455 RESID 73 (I): C 176.862 176.862 177.351 -0.489 RESID 73 (I): CA 65.578 65.578 65.834 -0.256 RESID 73 (I): CB 37.005 37.005 37.802 -0.797 RESID 73 (I): H 8.264 8.264 8.560 -0.296 RESID 74 (N): N 116.969 116.969 118.261 -1.292 RESID 74 (N): C 178.642 178.642 177.335 1.307 RESID 74 (N): CA 55.608 55.608 56.842 -1.234 RESID 74 (N): CB 36.993 36.993 38.544 -1.552 RESID 74 (N): H 8.168 8.168 8.570 -0.402 RESID 75 (E): N 122.119 122.119 120.079 2.040 RESID 75 (E): C 179.549 179.549 178.984 0.565 RESID 75 (E): CA 58.922 58.922 59.079 -0.157 RESID 75 (E): CB 28.408 28.408 29.194 -0.786 RESID 75 (E): H 7.917 7.917 7.905 0.012 RESID 76 (E): N 120.864 120.864 118.971 1.893 RESID 76 (E): C 179.419 179.419 178.492 0.927 RESID 76 (E): CA 57.666 57.666 58.329 -0.663 RESID 76 (E): CB 26.090 26.090 28.381 -2.291 RESID 76 (E): H 8.093 8.093 8.174 -0.081 RESID 77 (A): N 124.313 124.313 121.471 2.842 RESID 77 (A): C 178.886 178.886 179.184 -0.298 RESID 77 (A): CA 54.409 54.409 54.978 -0.569 RESID 77 (A): CB 16.646 16.646 18.110 -1.464 RESID 77 (A): H 8.252 8.252 7.983 0.269 RESID 78 (A): N 119.677 119.677 120.602 -0.925 RESID 78 (A): C 181.363 181.363 179.407 1.956 RESID 78 (A): CA 54.216 54.216 54.713 -0.497 RESID 78 (A): CB 16.780 16.780 18.283 -1.503 RESID 78 (A): H 7.448 7.448 7.684 -0.236 RESID 79 (E): N 121.439 121.439 119.816 1.623 RESID 79 (E): C 178.435 178.435 178.101 0.334 RESID 79 (E): CA 58.108 58.108 58.528 -0.420 RESID 79 (E): CB 28.086 28.086 29.410 -1.324 RESID 79 (E): H 7.703 7.703 7.660 0.043 RESID 80 (W): N 121.542 121.542 121.917 -0.375 RESID 80 (W): C 179.638 179.638 178.077 1.561 RESID 80 (W): CA 61.332 61.332 60.771 0.561 RESID 80 (W): CB 28.839 28.839 29.716 -0.877 RESID 80 (W): H 8.403 8.403 8.774 -0.371 RESID 81 (D): N 120.032 120.032 117.818 2.214 RESID 81 (D): C 178.560 178.560 178.548 0.012 RESID 81 (D): CA 57.136 57.136 57.098 0.038 RESID 81 (D): CB 38.998 38.998 39.927 -0.929 RESID 81 (D): H 8.160 8.160 8.200 -0.040 RESID 82 (R): N 121.010 121.010 119.443 1.567 RESID 82 (R): C 178.218 178.218 178.254 -0.036 RESID 82 (R): CA 58.773 58.773 58.071 0.702 RESID 82 (R): CB 29.634 29.634 30.005 -0.371 RESID 82 (R): H 7.773 7.773 7.369 0.404 RESID 83 (L): N 117.073 117.073 119.045 -1.972 RESID 83 (L): C 176.303 176.303 176.538 -0.235 RESID 83 (L): CA 54.728 54.728 55.989 -1.261 RESID 83 (L): CB 41.595 41.595 42.599 -1.004 RESID 83 (L): H 7.524 7.524 7.849 -0.325 RESID 84 (H): N 117.332 117.332 116.226 1.106 RESID 84 (H): CA 52.667 52.667 52.647 0.020 RESID 84 (H): CB 26.492 26.492 29.219 -2.727 RESID 84 (H): H 7.605 7.605 7.886 -0.281 RESID 85 (P): C 177.121 177.121 176.927 0.194 RESID 85 (P): CA 62.693 62.693 62.755 -0.062 RESID 85 (P): CB 30.970 30.970 32.306 -1.336 RESID 86 (V): N 121.026 121.026 120.161 0.865 RESID 86 (V): C 176.285 176.285 175.367 0.918 RESID 86 (V): CA 61.702 61.702 62.272 -0.570 RESID 86 (V): CB 31.980 31.980 32.194 -0.214 RESID 86 (V): H 8.128 8.128 8.157 -0.029 RESID 87 (H): N 125.331 125.331 126.177 -0.846 RESID 87 (H): CA 55.413 55.413 55.709 -0.296 RESID 87 (H): CB 29.192 29.192 31.073 -1.881 RESID 87 (H): H 8.764 8.764 8.709 0.055 RESID 88 (A): N 127.669 127.669 129.378 -1.709 RESID 88 (A): C 177.486 177.486 177.753 -0.267 RESID 88 (A): CA 51.838 51.838 52.294 -0.456 RESID 88 (A): CB 18.382 18.382 19.073 -0.691 RESID 88 (A): H 8.390 8.390 8.382 0.008 RESID 89 (G): N 109.329 109.329 107.926 1.403 RESID 89 (G): C 171.236 171.236 172.716 -1.480 RESID 89 (G): CA 43.948 43.948 44.440 -0.491 RESID 89 (G): H 7.941 7.941 7.297 0.644 RESID 90 (P): C 176.958 176.958 176.116 0.842 RESID 90 (P): CA 62.511 62.511 62.791 -0.280 RESID 90 (P): CB 31.228 31.228 32.443 -1.215 RESID 91 (I): N 122.182 122.182 116.611 5.571 RESID 91 (I): C 175.783 175.783 175.816 -0.033 RESID 91 (I): CA 59.715 59.715 59.903 -0.188 RESID 91 (I): CB 37.690 37.690 38.999 -1.309 RESID 91 (I): H 8.241 8.241 7.973 0.268 RESID 92 (A): N 130.752 130.752 129.561 1.191 RESID 92 (A): C 175.049 175.049 177.246 -2.197 RESID 92 (A): CA 50.053 50.053 50.771 -0.718 RESID 92 (A): CB 17.025 17.025 18.320 -1.295 RESID 92 (A): H 8.263 8.263 8.569 -0.306 RESID 93 (P): C 178.175 178.175 177.179 0.996 RESID 93 (P): CA 63.531 63.531 64.326 -0.795 RESID 93 (P): CB 30.598 30.598 32.108 -1.510 RESID 94 (G): N 112.274 112.274 105.523 6.751 RESID 94 (G): C 174.269 174.269 173.914 0.355 RESID 94 (G): CA 44.950 44.950 44.648 0.302 RESID 94 (G): H 8.613 8.613 7.966 0.647 RESID 95 (Q): N 120.049 120.049 118.211 1.838 RESID 95 (Q): C 175.195 175.195 174.654 0.541 RESID 95 (Q): CA 54.181 54.181 54.695 -0.514 RESID 95 (Q): CB 28.964 28.964 31.318 -2.354 RESID 95 (Q): H 7.788 7.788 7.793 -0.005 RESID 96 (M): N 121.542 121.542 120.091 1.451 RESID 96 (M): C 176.075 176.075 175.311 0.764 RESID 96 (M): CA 54.302 54.302 54.010 0.292 RESID 96 (M): CB 33.487 33.487 34.450 -0.963 RESID 96 (M): H 8.414 8.414 8.346 0.068 RESID 97 (R): N 123.895 123.895 125.912 -2.017 RESID 97 (R): C 174.886 174.886 175.457 -0.571 RESID 97 (R): CA 54.851 54.851 55.847 -0.996 RESID 97 (R): CB 29.102 29.102 30.738 -1.636 RESID 97 (R): H 8.668 8.668 8.424 0.244 RESID 98 (E): N 123.454 123.454 123.245 0.209 RESID 98 (E): C 174.698 174.698 175.200 -0.502 RESID 98 (E): CA 53.934 53.934 54.080 -0.146 RESID 98 (E): CB 28.870 28.870 29.283 -0.413 RESID 98 (E): H 8.640 8.640 8.748 -0.108 RESID 99 (P): C 177.310 177.310 176.520 0.790 RESID 99 (P): CA 62.255 62.255 62.211 0.044 RESID 100 (R): N 122.249 122.249 120.694 1.555 RESID 100 (R): C 178.541 178.541 178.496 0.045 RESID 100 (R): CA 52.791 52.791 55.524 -2.733 RESID 100 (R): CB 29.651 29.651 32.120 -2.469 RESID 100 (R): H 9.705 9.705 8.526 1.179 RESID 101 (G): N 117.171 117.171 108.789 8.382 RESID 101 (G): C 176.082 176.082 176.143 -0.061 RESID 101 (G): CA 47.978 47.978 47.543 0.435 RESID 101 (G): H 11.576 11.576 9.323 2.253 RESID 102 (S): N 115.107 115.107 115.603 -0.496 RESID 102 (S): C 176.928 176.928 176.242 0.686 RESID 102 (S): CA 60.505 60.505 60.756 -0.251 RESID 102 (S): CB 61.273 61.273 62.607 -1.334 RESID 102 (S): H 9.200 9.200 8.580 0.620 RESID 103 (D): N 123.327 123.327 123.145 0.182 RESID 103 (D): C 179.792 179.792 178.062 1.730 RESID 103 (D): CA 56.436 56.436 57.156 -0.720 RESID 103 (D): CB 40.660 40.660 40.544 0.116 RESID 103 (D): H 7.313 7.313 7.405 -0.092 RESID 104 (I): N 126.089 126.089 119.038 7.051 RESID 104 (I): C 172.708 172.708 176.534 -3.826 RESID 104 (I): CA 65.268 65.268 64.047 1.221 RESID 104 (I): CB 35.733 35.733 37.474 -1.741 RESID 104 (I): H 7.376 7.376 7.488 -0.112 RESID 105 (A): N 112.574 112.574 118.255 -5.681 RESID 105 (A): C 177.245 177.245 177.584 -0.339 RESID 105 (A): CA 50.158 50.158 51.644 -1.486 RESID 105 (A): CB 17.583 17.583 19.139 -1.556 RESID 105 (A): H 6.905 6.905 7.569 -0.664 RESID 106 (G): N 102.545 102.545 106.413 -3.868 RESID 106 (G): C 173.806 173.806 176.008 -2.202 RESID 106 (G): CA 44.935 44.935 46.133 -1.198 RESID 106 (G): H 6.901 6.901 7.406 -0.505 RESID 107 (T): N 113.545 113.545 114.514 -0.969 RESID 107 (T): C 176.994 176.994 175.858 1.136 RESID 107 (T): CA 63.491 63.491 64.576 -1.085 RESID 107 (T): CB 68.163 68.163 68.736 -0.573 RESID 107 (T): H 8.167 8.167 7.883 0.284 RESID 108 (T): N 106.587 106.587 113.037 -6.450 RESID 108 (T): C 173.286 173.286 174.123 -0.837 RESID 108 (T): CA 60.644 60.644 61.666 -1.022 RESID 108 (T): CB 68.841 68.841 69.829 -0.988 RESID 108 (T): H 7.078 7.078 7.709 -0.631 RESID 109 (S): N 112.545 112.545 117.172 -4.627 RESID 109 (S): C 174.072 174.072 173.841 0.231 RESID 109 (S): CA 53.759 53.759 56.750 -2.991 RESID 109 (S): CB 65.925 65.925 65.880 0.045 RESID 109 (S): H 7.063 7.063 7.616 -0.553 RESID 110 (T): N 113.000 113.000 112.178 0.822 RESID 110 (T): C 175.876 175.876 175.817 0.059 RESID 110 (T): CA 59.109 59.109 59.798 -0.689 RESID 110 (T): CB 70.769 70.769 70.321 0.448 RESID 110 (T): H 8.787 8.787 8.061 0.726 RESID 111 (L): N 122.955 122.955 123.703 -0.748 RESID 111 (L): C 178.190 178.190 178.455 -0.265 RESID 111 (L): CA 57.509 57.509 58.064 -0.555 RESID 111 (L): CB 39.984 39.984 41.427 -1.443 RESID 111 (L): H 8.744 8.744 8.654 0.090 RESID 112 (Q): N 116.038 116.038 117.120 -1.082 RESID 112 (Q): C 179.694 179.694 178.408 1.286 RESID 112 (Q): CA 59.104 59.104 59.485 -0.381 RESID 112 (Q): CB 26.831 26.831 28.086 -1.255 RESID 112 (Q): H 8.087 8.087 8.640 -0.553 RESID 113 (E): N 121.141 121.141 120.062 1.079 RESID 113 (E): C 177.739 177.739 178.799 -1.060 RESID 113 (E): CA 58.363 58.363 59.080 -0.717 RESID 113 (E): CB 28.268 28.268 29.004 -0.736 RESID 113 (E): H 7.597 7.597 7.656 -0.059 RESID 114 (Q): N 118.191 118.191 119.341 -1.150 RESID 114 (Q): C 178.242 178.242 178.689 -0.447 RESID 114 (Q): CA 59.584 59.584 59.433 0.151 RESID 114 (Q): CB 26.944 26.944 29.015 -2.071 RESID 114 (Q): H 7.939 7.939 8.101 -0.162 RESID 115 (I): N 118.450 118.450 120.356 -1.906 RESID 115 (I): C 179.560 179.560 178.466 1.094 RESID 115 (I): CA 65.128 65.128 65.213 -0.085 RESID 115 (I): CB 37.374 37.374 37.732 -0.358 RESID 115 (I): H 8.568 8.568 8.736 -0.168 RESID 116 (G): N 111.333 111.333 108.519 2.814 RESID 116 (G): C 176.068 176.068 175.547 0.521 RESID 116 (G): CA 46.753 46.753 46.824 -0.071 RESID 116 (G): H 8.096 8.096 8.138 -0.042 RESID 117 (W): N 121.898 121.898 121.836 0.062 RESID 117 (W): C 178.922 178.922 178.576 0.346 RESID 117 (W): CA 61.621 61.621 59.225 2.396 RESID 117 (W): CB 26.857 26.857 29.580 -2.723 RESID 117 (W): H 8.209 8.209 7.763 0.446 RESID 118 (M): N 116.542 116.542 115.637 0.905 RESID 118 (M): C 177.388 177.388 177.379 0.009 RESID 118 (M): CA 59.236 59.236 59.083 0.153 RESID 118 (M): CB 33.926 33.926 32.961 0.965 RESID 118 (M): H 8.444 8.444 8.266 0.178 RESID 119 (T): N 105.059 105.059 109.171 -4.112 RESID 119 (T): C 173.698 173.698 174.183 -0.485 RESID 119 (T): CA 60.733 60.733 61.980 -1.247 RESID 119 (T): CB 69.513 69.513 68.995 0.518 RESID 119 (T): H 7.846 7.846 7.788 0.058 RESID 120 (H): N 123.771 123.771 122.820 0.951 RESID 120 (H): CA 56.833 56.833 56.540 0.293 RESID 120 (H): CB 28.064 28.064 31.044 -2.980 RESID 120 (H): H 7.164 7.164 7.764 -0.600 RESID 121 (N): N 119.903 119.903 119.762 0.141 RESID 121 (N): C 172.676 172.676 173.252 -0.576 RESID 121 (N): CA 48.856 48.856 50.397 -1.541 RESID 121 (N): CB 39.097 39.097 38.433 0.664 RESID 121 (N): H 7.343 7.343 7.391 -0.048 RESID 123 (P): C 177.534 177.534 176.360 1.174 RESID 123 (P): CA 63.741 63.741 62.839 0.902 RESID 123 (P): CB 31.775 31.775 32.154 -0.379 RESID 124 (I): N 122.849 122.849 121.994 0.855 RESID 124 (I): C 176.283 176.283 174.808 1.475 RESID 124 (I): CA 58.730 58.730 57.197 1.533 RESID 124 (I): CB 37.233 37.233 37.918 -0.685 RESID 124 (I): H 8.169 8.169 8.644 -0.475 RESID 125 (P): C 176.868 176.868 177.381 -0.513 RESID 125 (P): CA 62.385 62.385 62.272 0.113 RESID 125 (P): CB 27.782 27.782 29.642 -1.860 RESID 126 (V): N 116.294 116.294 117.025 -0.731 RESID 126 (V): C 176.590 176.590 177.033 -0.443 RESID 126 (V): CA 65.363 65.363 65.689 -0.326 RESID 126 (V): CB 29.835 29.835 30.824 -0.989 RESID 126 (V): H 8.970 8.970 7.991 0.979 RESID 127 (G): N 106.447 106.447 108.528 -2.081 RESID 127 (G): C 174.703 174.703 175.824 -1.121 RESID 127 (G): CA 46.749 46.749 47.291 -0.542 RESID 127 (G): H 7.652 7.652 8.642 -0.990 RESID 128 (E): N 121.623 121.623 121.895 -0.272 RESID 128 (E): C 179.564 179.564 179.028 0.536 RESID 128 (E): CA 57.803 57.803 58.918 -1.115 RESID 128 (E): CB 28.431 28.431 29.108 -0.677 RESID 128 (E): H 7.487 7.487 7.535 -0.048 RESID 129 (I): N 121.512 121.512 120.371 1.141 RESID 129 (I): C 176.160 176.160 177.309 -1.149 RESID 129 (I): CA 64.812 64.812 64.972 -0.160 RESID 129 (I): CB 37.048 37.048 37.504 -0.456 RESID 129 (I): H 7.989 7.989 8.031 -0.042 RESID 130 (Y): N 117.173 117.173 119.420 -2.247 RESID 130 (Y): C 178.253 178.253 177.090 1.163 RESID 130 (Y): CA 55.781 55.781 59.795 -4.014 RESID 130 (Y): CB 35.821 35.821 37.797 -1.976 RESID 130 (Y): H 7.165 7.165 7.631 -0.466 RESID 131 (K): N 116.783 116.783 119.447 -2.664 RESID 131 (K): C 177.704 177.704 178.570 -0.866 RESID 131 (K): CA 59.987 59.987 59.740 0.247 RESID 131 (K): CB 31.065 31.065 32.173 -1.108 RESID 131 (K): H 7.893 7.893 7.815 0.078 RESID 132 (R): N 118.109 118.109 119.657 -1.548 RESID 132 (R): C 179.163 179.163 178.747 0.416 RESID 132 (R): CA 59.443 59.443 59.592 -0.149 RESID 132 (R): CB 28.311 28.311 29.971 -1.660 RESID 132 (R): H 7.444 7.444 7.782 -0.338 RESID 133 (W): N 122.208 122.208 118.543 3.665 RESID 133 (W): C 178.412 178.412 178.942 -0.530 RESID 133 (W): CA 57.982 57.982 58.827 -0.845 RESID 133 (W): CB 28.473 28.473 28.609 -0.136 RESID 133 (W): H 7.848 7.848 7.540 0.308 RESID 134 (I): N 119.377 119.377 120.025 -0.648 RESID 134 (I): C 178.229 178.229 178.287 -0.058 RESID 134 (I): CA 64.967 64.967 65.805 -0.838 RESID 134 (I): CB 36.899 36.899 37.485 -0.586 RESID 134 (I): H 8.366 8.366 7.922 0.444 RESID 135 (I): N 121.583 121.583 120.150 1.433 RESID 135 (I): C 178.458 178.458 178.108 0.350 RESID 135 (I): CA 65.759 65.759 65.560 0.199 RESID 135 (I): CB 36.560 36.560 37.612 -1.052 RESID 135 (I): H 8.721 8.721 8.152 0.569 RESID 136 (L): N 122.910 122.910 120.126 2.784 RESID 136 (L): C 180.667 180.667 179.500 1.167 RESID 136 (L): CA 58.390 58.390 58.214 0.176 RESID 136 (L): CB 40.278 40.278 40.565 -0.287 RESID 136 (L): H 8.195 8.195 8.327 -0.132 RESID 137 (G): N 108.295 108.295 107.150 1.145 RESID 137 (G): C 175.559 175.559 176.432 -0.873 RESID 137 (G): CA 47.061 47.061 47.136 -0.075 RESID 137 (G): H 8.105 8.105 8.032 0.073 RESID 138 (L): N 123.082 123.082 122.573 0.509 RESID 138 (L): C 178.850 178.850 178.642 0.208 RESID 138 (L): CA 57.568 57.568 57.772 -0.203 RESID 138 (L): CB 40.986 40.986 41.617 -0.631 RESID 138 (L): H 9.333 9.333 8.341 0.992 RESID 139 (N): N 117.938 117.938 117.662 0.276 RESID 139 (N): C 177.742 177.742 177.360 0.382 RESID 139 (N): CA 56.583 56.583 56.566 0.017 RESID 139 (N): CB 38.574 38.574 38.377 0.197 RESID 139 (N): H 8.607 8.607 8.335 0.272 RESID 140 (K): N 119.634 119.634 120.528 -0.894 RESID 140 (K): C 178.941 178.941 179.050 -0.109 RESID 140 (K): CA 59.532 59.532 58.443 1.089 RESID 140 (K): CB 31.590 31.590 31.975 -0.385 RESID 140 (K): H 7.489 7.489 7.571 -0.082 RESID 141 (I): N 120.495 120.495 119.902 0.593 RESID 141 (I): C 178.242 178.242 177.648 0.594 RESID 141 (I): CA 64.715 64.715 65.471 -0.756 RESID 141 (I): CB 37.361 37.361 38.144 -0.783 RESID 141 (I): H 7.820 7.820 7.800 0.020 RESID 142 (V): N 118.963 118.963 117.713 1.250 RESID 142 (V): C 178.837 178.837 177.083 1.754 RESID 142 (V): CA 65.102 65.102 65.579 -0.477 RESID 142 (V): CB 30.802 30.802 31.731 -0.929 RESID 142 (V): H 8.420 8.420 8.146 0.274 RESID 143 (R): N 118.110 118.110 118.916 -0.806 RESID 143 (R): C 177.905 177.905 178.291 -0.386 RESID 143 (R): CA 58.020 58.020 58.518 -0.498 RESID 143 (R): CB 29.103 29.103 30.515 -1.412 RESID 143 (R): H 7.513 7.513 7.843 -0.330 RESID 144 (M): N 118.063 118.063 115.685 2.378 RESID 144 (M): CA 57.002 57.002 56.807 0.195 RESID 144 (M): CB 31.937 31.937 33.265 -1.328 RESID 144 (M): H 7.708 7.708 7.593 0.115 RESID 150 (I): C 175.950 175.950 177.747 -1.797 RESID 150 (I): CA 54.937 54.937 64.414 -9.477 RESID 151 (L): N 121.739 121.739 119.673 2.066 RESID 151 (L): C 179.081 179.081 177.747 1.334 RESID 151 (L): CA 57.887 57.887 57.361 0.526 RESID 151 (L): CB 40.276 40.276 42.440 -2.164 RESID 151 (L): H 8.088 8.088 7.651 0.437 RESID 152 (D): N 116.919 116.919 116.288 0.631 RESID 152 (D): CA 54.733 54.733 52.960 1.773 RESID 152 (D): CB 37.577 37.577 41.524 -3.947 RESID 152 (D): H 8.280 8.280 8.422 -0.142 RESID 154 (R): C 175.767 175.767 175.438 0.329 RESID 154 (R): CA 53.765 53.765 53.494 0.271 RESID 154 (R): CB 31.828 31.828 32.389 -0.561 RESID 155 (Q): N 127.597 127.597 124.457 3.140 RESID 155 (Q): C 177.138 177.138 175.211 1.927 RESID 155 (Q): CA 55.402 55.402 55.748 -0.346 RESID 155 (Q): CB 26.369 26.369 29.265 -2.896 RESID 155 (Q): H 7.702 7.702 7.614 0.088 RESID 156 (G): N 116.971 116.971 112.760 4.211 RESID 156 (G): C 173.487 173.487 175.043 -1.556 RESID 156 (G): CA 44.620 44.620 43.056 1.563 RESID 156 (G): H 9.766 9.766 8.498 1.268 RESID 157 (P): C 177.024 177.024 177.065 -0.041 RESID 157 (P): CA 65.236 65.236 64.641 0.595 RESID 158 (K): N 115.398 115.398 114.712 0.686 RESID 158 (K): C 175.647 175.647 175.902 -0.255 RESID 158 (K): CA 53.552 53.552 54.733 -1.181 RESID 158 (K): CB 31.288 31.288 32.606 -1.318 RESID 158 (K): H 8.449 8.449 7.943 0.506 RESID 159 (E): N 126.015 126.015 123.507 2.508 RESID 159 (E): C 174.613 174.613 174.908 -0.295 RESID 159 (E): CA 53.094 53.094 53.599 -0.505 RESID 159 (E): CB 30.960 30.960 30.277 0.683 RESID 159 (E): H 6.965 6.965 7.583 -0.618 RESID 160 (P): C 177.549 177.549 177.084 0.465 RESID 160 (P): CA 62.981 62.981 63.167 -0.186 RESID 160 (P): CB 31.569 31.569 32.140 -0.571 RESID 161 (F): N 128.330 128.330 124.850 3.480 RESID 161 (F): C 176.802 176.802 176.911 -0.109 RESID 161 (F): CA 62.509 62.509 62.410 0.099 RESID 161 (F): CB 38.425 38.425 39.753 -1.328 RESID 161 (F): H 9.365 9.365 9.164 0.201 RESID 162 (R): N 115.935 115.935 117.354 -1.419 RESID 162 (R): C 177.306 177.306 177.191 0.115 RESID 162 (R): CA 59.309 59.309 59.160 0.149 RESID 162 (R): CB 28.973 28.973 29.015 -0.042 RESID 162 (R): H 8.955 8.955 8.469 0.486 RESID 163 (D): N 119.341 119.341 120.815 -1.474 RESID 163 (D): C 178.200 178.200 178.042 0.158 RESID 163 (D): CA 56.673 56.673 56.915 -0.242 RESID 163 (D): CB 39.404 39.404 40.686 -1.282 RESID 163 (D): H 6.915 6.915 7.764 -0.849 RESID 164 (Y): N 124.517 124.517 122.012 2.505 RESID 164 (Y): C 176.010 176.010 176.945 -0.935 RESID 164 (Y): CA 59.022 59.022 61.144 -2.122 RESID 164 (Y): CB 37.334 37.334 38.233 -0.899 RESID 164 (Y): H 7.449 7.449 7.634 -0.185 RESID 165 (V): N 120.308 120.308 118.641 1.667 RESID 165 (V): C 177.809 177.809 178.233 -0.424 RESID 165 (V): CA 66.119 66.119 67.018 -0.899 RESID 165 (V): CB 30.516 30.516 30.466 0.050 RESID 165 (V): H 8.233 8.233 8.029 0.204 RESID 166 (D): N 118.556 118.556 119.854 -1.298 RESID 166 (D): C 178.967 178.967 179.036 -0.069 RESID 166 (D): CA 57.397 57.397 57.566 -0.168 RESID 166 (D): CB 40.402 40.402 40.181 0.221 RESID 166 (D): H 7.477 7.477 7.859 -0.382 RESID 167 (R): N 119.305 119.305 119.550 -0.245 RESID 167 (R): C 179.130 179.130 178.799 0.331 RESID 167 (R): CA 59.632 59.632 59.525 0.107 RESID 167 (R): CB 29.301 29.301 30.266 -0.965 RESID 167 (R): H 7.763 7.763 7.959 -0.196 RESID 168 (F): N 124.615 124.615 121.646 2.969 RESID 168 (F): CA 61.879 61.879 61.515 0.364 RESID 168 (F): H 8.964 8.964 8.521 0.443 RESID 193 (N): C 175.073 175.073 173.933 1.140 RESID 193 (N): CA 52.412 52.412 52.931 -0.519 RESID 193 (N): CB 37.527 37.527 39.508 -1.982 RESID 194 (A): N 124.930 124.930 122.329 2.601 RESID 194 (A): C 175.707 175.707 176.018 -0.311 RESID 194 (A): CA 51.299 51.299 51.981 -0.682 RESID 194 (A): CB 17.885 17.885 19.671 -1.786 RESID 194 (A): H 7.170 7.170 7.454 -0.284 RESID 195 (N): N 119.594 119.594 117.764 1.830 RESID 195 (N): C 172.979 172.979 175.335 -2.356 RESID 195 (N): CA 50.967 50.967 52.081 -1.114 RESID 195 (N): CB 34.808 34.808 37.804 -2.996 RESID 195 (N): H 8.983 8.983 8.243 0.740 RESID 196 (P): C 178.957 178.957 178.184 0.773 RESID 196 (P): CA 66.313 66.313 66.030 0.283 RESID 196 (P): CB 31.188 31.188 31.795 -0.607 RESID 197 (D): N 115.874 115.874 117.192 -1.318 RESID 197 (D): C 179.114 179.114 178.088 1.026 RESID 197 (D): CA 56.882 56.882 56.508 0.374 RESID 197 (D): CB 40.320 40.320 40.601 -0.281 RESID 197 (D): H 7.625 7.625 9.278 -1.653 RESID 198 (C): N 116.924 116.924 119.483 -2.559 RESID 198 (C): C 176.465 176.465 175.945 0.520 RESID 198 (C): CA 63.169 63.169 60.567 2.602 RESID 198 (C): CB 27.167 27.167 27.991 -0.825 RESID 198 (C): H 8.464 8.464 7.904 0.560 RESID 199 (K): N 122.133 122.133 120.622 1.511 RESID 199 (K): C 178.115 178.115 178.542 -0.427 RESID 199 (K): CA 60.964 60.964 60.149 0.815 RESID 199 (K): CB 31.361 31.361 32.165 -0.804 RESID 199 (K): H 9.412 9.412 8.456 0.956 RESID 200 (T): N 113.262 113.262 115.147 -1.885 RESID 200 (T): C 176.415 176.415 176.424 -0.009 RESID 200 (T): CA 66.219 66.219 66.424 -0.204 RESID 200 (T): CB 68.297 68.297 68.590 -0.293 RESID 200 (T): H 7.494 7.494 7.595 -0.101 RESID 201 (I): N 122.732 122.732 120.522 2.210 RESID 201 (I): C 178.415 178.415 178.519 -0.104 RESID 201 (I): CA 63.967 63.967 62.788 1.179 RESID 201 (I): CB 37.242 37.242 37.093 0.149 RESID 201 (I): H 6.728 6.728 7.139 -0.411 RESID 202 (L): N 119.251 119.251 120.363 -1.112 RESID 202 (L): C 180.658 180.658 179.204 1.454 RESID 202 (L): CA 57.064 57.064 57.876 -0.812 RESID 202 (L): CB 40.987 40.987 41.322 -0.335 RESID 202 (L): H 8.385 8.385 8.559 -0.174 RESID 203 (K): N 119.240 119.240 119.017 0.223 RESID 203 (K): C 178.347 178.347 176.834 1.513 RESID 203 (K): CA 58.297 58.297 57.694 0.603 RESID 203 (K): CB 30.704 30.704 32.319 -1.615 RESID 203 (K): H 8.395 8.395 8.464 -0.069 RESID 204 (A): N 120.584 120.584 121.309 -0.725 RESID 204 (A): C 178.811 178.811 177.568 1.243 RESID 204 (A): CA 52.939 52.939 51.825 1.114 RESID 204 (A): CB 17.462 17.462 19.309 -1.847 RESID 204 (A): H 7.115 7.115 7.387 -0.272 RESID 205 (L): N 118.684 118.684 119.955 -1.271 RESID 205 (L): C 178.468 178.468 177.802 0.666 RESID 205 (L): CA 55.890 55.890 54.063 1.827 RESID 205 (L): CB 41.404 41.404 42.697 -1.293 RESID 205 (L): H 7.352 7.352 7.188 0.164 RESID 206 (G): N 104.984 104.984 107.570 -2.586 RESID 206 (G): C 171.732 171.732 174.585 -2.853 RESID 206 (G): CA 43.912 43.912 44.189 -0.277 RESID 206 (G): H 7.381 7.381 8.423 -1.042 RESID 207 (P): C 178.227 178.227 177.647 0.580 RESID 207 (P): CA 63.017 63.017 63.830 -0.813 RESID 207 (P): CB 30.945 30.945 32.038 -1.093 RESID 208 (G): N 110.320 110.320 106.467 3.853 RESID 208 (G): C 174.622 174.622 173.528 1.094 RESID 208 (G): CA 44.911 44.911 44.421 0.490 RESID 208 (G): H 8.686 8.686 8.288 0.398 RESID 209 (A): N 123.707 123.707 126.444 -2.737 RESID 209 (A): C 177.737 177.737 177.732 0.005 RESID 209 (A): CA 52.003 52.003 52.359 -0.356 RESID 209 (A): CB 18.744 18.744 19.371 -0.627 RESID 209 (A): H 7.150 7.150 7.801 -0.651 RESID 210 (T): N 113.619 113.619 115.380 -1.761 RESID 210 (T): C 175.876 175.876 176.124 -0.248 RESID 210 (T): CA 60.024 60.024 60.973 -0.949 RESID 210 (T): CB 70.901 70.901 70.896 0.005 RESID 210 (T): H 8.527 8.527 8.078 0.449 RESID 211 (L): N 122.955 122.955 124.568 -1.613 RESID 211 (L): C 179.156 179.156 179.188 -0.032 RESID 211 (L): CA 57.708 57.708 59.155 -1.447 RESID 211 (L): CB 40.105 40.105 41.487 -1.382 RESID 211 (L): H 8.744 8.744 8.676 0.068 RESID 212 (E): N 117.895 117.895 118.746 -0.851 RESID 212 (E): C 179.562 179.562 178.878 0.684 RESID 212 (E): CA 59.890 59.890 59.867 0.023 RESID 212 (E): CB 28.175 28.175 29.150 -0.975 RESID 212 (E): H 8.475 8.475 8.788 -0.313 RESID 213 (E): N 120.952 120.952 120.049 0.903 RESID 213 (E): C 180.145 180.145 178.834 1.311 RESID 213 (E): CA 58.972 58.972 59.238 -0.266 RESID 213 (E): CB 28.702 28.702 29.495 -0.793 RESID 213 (E): H 7.697 7.697 7.548 0.149 RESID 214 (M): N 120.336 120.336 118.997 1.339 RESID 214 (M): C 177.479 177.479 178.489 -1.010 RESID 214 (M): CA 59.799 59.799 59.671 0.128 RESID 214 (M): CB 32.189 32.189 32.645 -0.456 RESID 214 (M): H 8.425 8.425 8.417 0.008 RESID 215 (M): N 117.288 117.288 119.342 -2.054 RESID 215 (M): C 179.727 179.727 178.152 1.575 RESID 215 (M): CA 58.940 58.940 58.551 0.389 RESID 215 (M): CB 31.779 31.779 32.096 -0.317 RESID 215 (M): H 8.724 8.724 8.396 0.328 RESID 216 (T): N 117.071 117.071 115.192 1.879 RESID 216 (T): C 176.723 176.723 177.236 -0.513 RESID 216 (T): CA 66.075 66.075 66.672 -0.597 RESID 216 (T): CB 68.086 68.086 68.652 -0.566 RESID 216 (T): H 8.249 8.249 8.003 0.246 RESID 217 (A): N 123.326 123.326 124.610 -1.284 RESID 217 (A): C 179.598 179.598 178.578 1.020 RESID 217 (A): CA 54.428 54.428 54.427 0.001 RESID 217 (A): CB 18.026 18.026 18.552 -0.526 RESID 217 (A): H 7.888 7.888 8.182 -0.294 RESID 218 (C): N 111.345 111.345 116.327 -4.982 RESID 218 (C): C 175.569 175.569 173.998 1.571 RESID 218 (C): CA 59.945 59.945 58.078 1.867 RESID 218 (C): CB 27.627 27.627 28.280 -0.653 RESID 218 (C): H 7.323 7.323 7.666 -0.343 RESID 219 (Q): N 122.489 122.489 121.440 1.049 RESID 219 (Q): C 176.515 176.515 176.302 0.213 RESID 219 (Q): CA 57.867 57.867 57.284 0.583 RESID 219 (Q): CB 27.685 27.685 28.929 -1.244 RESID 219 (Q): H 7.449 7.449 7.413 0.036 RESID 220 (G): N 109.961 109.961 114.068 -4.107 RESID 220 (G): C 174.537 174.537 174.069 0.468 RESID 220 (G): CA 44.908 44.908 45.465 -0.557 RESID 220 (G): H 8.537 8.537 8.713 -0.176 N HA C CA CB H RESID 3 (V): 0.285 ----- 0.089 -0.656 -1.298 -0.043 RESID 4 (Q): 0.575 ----- 0.543 0.028 -0.664 -0.164 RESID 5 (N): 1.139 ----- -0.165 -3.261 -0.967 -0.035 RESID 6 (L): -3.401 ----- 0.411 -0.190 -0.316 -0.580 RESID 7 (Q): -0.142 ----- -0.074 0.066 -0.774 -0.562 RESID 8 (G): 2.396 ----- 0.405 -0.099 ----- 0.319 RESID 9 (Q): 1.231 ----- -0.679 -1.403 -0.608 -0.146 RESID 10 (M): -0.921 ----- 0.268 -0.588 -0.472 -0.158 RESID 11 (V): 2.645 ----- -0.284 0.179 -0.502 0.069 RESID 12 (H): -0.283 ----- ----- 0.686 0.783 0.164 RESID 13 (Q): -0.681 ----- -0.342 -0.611 0.551 -0.018 RESID 14 (A): -2.659 ----- 0.003 -0.581 -1.552 -0.213 RESID 15 (I): -0.381 ----- -2.151 0.178 0.390 -0.299 RESID 16 (S): 1.220 ----- 0.017 -1.300 -1.293 0.162 RESID 17 (P): ----- ----- 0.994 -0.159 -0.610 ----- RESID 18 (R): 0.244 ----- 1.010 0.103 -0.290 0.120 RESID 19 (T): 3.925 ----- -0.811 -0.021 -0.538 0.310 RESID 20 (L): -1.365 ----- -1.000 -0.196 -1.137 -0.619 RESID 21 (N): -1.321 ----- -0.187 -0.338 -0.153 0.178 RESID 22 (A): -1.213 ----- ----- -0.695 -0.776 -0.331 RESID 23 (W): ----- ----- -2.131 -2.103 ----- ----- RESID 24 (V): 4.076 ----- 0.762 0.655 -0.571 0.155 RESID 25 (K): -3.525 ----- 0.009 -0.853 -1.819 0.126 RESID 26 (V): ----- ----- -0.531 -1.049 ----- ----- RESID 27 (V): 1.605 ----- 1.306 -0.782 ----- -0.115 RESID 28 (E): 0.629 ----- -0.704 -0.480 -0.553 0.545 RESID 29 (E): -2.227 ----- -0.189 -0.040 -0.443 -0.018 RESID 30 (K): -3.727 ----- 1.054 0.686 1.236 0.020 RESID 31 (A): 0.462 ----- -2.833 -1.794 -2.095 0.489 RESID 32 (F): -2.799 ----- 0.114 1.564 -1.572 -0.968 RESID 33 (S): -2.923 ----- -1.264 0.308 -1.446 -0.498 RESID 34 (P): ----- ----- 0.473 0.547 -0.920 ----- RESID 35 (E): -1.720 ----- -0.812 -0.440 -0.408 0.858 RESID 36 (V): -2.225 ----- -0.892 -1.782 -0.843 0.288 RESID 37 (I): -0.736 ----- 0.479 0.045 -1.481 -0.106 RESID 38 (P): ----- ----- 1.168 -0.988 -1.960 ----- RESID 39 (M): -0.675 ----- -0.979 0.092 -0.579 -0.556 RESID 40 (F): 0.039 ----- 1.571 -0.039 -1.398 -0.162 RESID 41 (S): -0.356 ----- -0.869 0.318 ----- 0.161 RESID 42 (A): -3.202 ----- 0.189 -0.454 -1.150 0.093 RESID 43 (L): ----- ----- -1.851 -1.261 ----- ----- RESID 44 (S): -2.544 ----- 1.099 -0.970 0.094 -0.494 RESID 45 (E): 4.704 ----- 0.887 0.523 -0.628 -0.106 RESID 46 (G): 4.282 ----- 0.130 0.299 ----- 0.333 RESID 47 (A): -4.482 ----- 1.238 0.647 -0.149 -0.057 RESID 48 (T): -6.355 ----- -0.144 -0.252 0.292 0.717 RESID 49 (P): ----- ----- -1.537 0.410 -1.950 ----- RESID 50 (Q): -0.958 ----- 1.094 0.615 0.059 -0.050 RESID 51 (D): 0.033 ----- -0.908 0.013 0.144 0.181 RESID 52 (L): 0.906 ----- -0.083 -0.638 -2.477 -0.318 RESID 53 (N): 1.088 ----- 0.834 -0.110 -2.142 0.209 RESID 54 (T): 5.290 ----- -0.085 0.592 -1.280 0.372 RESID 55 (M): -0.195 ----- 0.582 1.879 0.207 -0.046 RESID 56 (L): 1.717 ----- -0.765 0.140 -1.198 0.445 RESID 57 (N): -1.353 ----- -0.599 -1.091 -0.967 -0.253 RESID 58 (T): -2.472 ----- -1.060 -1.219 -0.061 -0.380 RESID 59 (V): 3.792 ----- -0.266 2.738 -0.363 -0.261 RESID 60 (G): 2.163 ----- -0.755 -2.284 ----- 0.727 RESID 61 (G): 1.077 ----- -1.392 -0.962 ----- -0.047 RESID 62 (H): -2.869 ----- ----- -0.318 0.508 0.636 RESID 63 (Q): -4.132 ----- 1.089 0.433 -1.366 0.380 RESID 64 (A): 0.244 ----- 1.863 -0.045 -1.062 0.160 RESID 65 (A): 1.780 ----- 0.269 -0.512 -0.961 -0.013 RESID 66 (M): -2.892 ----- 1.195 -1.918 -2.311 -0.177 RESID 67 (Q): 0.880 ----- -0.003 -0.294 -1.282 -0.009 RESID 68 (M): 1.134 ----- 0.766 0.802 -0.031 -0.147 RESID 69 (L): 1.881 ----- 0.202 -0.188 -0.959 -0.162 RESID 70 (K): -0.578 ----- 0.357 -0.984 -1.367 0.002 RESID 71 (E): 0.866 ----- 0.498 -0.313 -1.040 0.282 RESID 72 (T): 0.779 ----- -0.653 -0.456 -0.515 0.076 RESID 73 (I): 0.455 ----- -0.489 -0.256 -0.797 -0.296 RESID 74 (N): -1.292 ----- 1.307 -1.234 -1.552 -0.402 RESID 75 (E): 2.040 ----- 0.565 -0.157 -0.786 0.012 RESID 76 (E): 1.893 ----- 0.927 -0.663 -2.291 -0.081 RESID 77 (A): 2.842 ----- -0.298 -0.569 -1.464 0.269 RESID 78 (A): -0.925 ----- 1.956 -0.497 -1.503 -0.236 RESID 79 (E): 1.623 ----- 0.334 -0.420 -1.324 0.043 RESID 80 (W): -0.375 ----- 1.561 0.561 -0.877 -0.371 RESID 81 (D): 2.214 ----- 0.012 0.038 -0.929 -0.040 RESID 82 (R): 1.567 ----- -0.036 0.702 -0.371 0.404 RESID 83 (L): -1.972 ----- -0.235 -1.261 -1.004 -0.325 RESID 84 (H): 1.106 ----- ----- 0.020 -2.727 -0.281 RESID 85 (P): ----- ----- 0.194 -0.062 -1.336 ----- RESID 86 (V): 0.865 ----- 0.918 -0.570 -0.214 -0.029 RESID 87 (H): -0.846 ----- ----- -0.296 -1.881 0.055 RESID 88 (A): -1.709 ----- -0.267 -0.456 -0.691 0.008 RESID 89 (G): 1.403 ----- -1.480 -0.491 ----- 0.644 RESID 90 (P): ----- ----- 0.842 -0.280 -1.215 ----- RESID 91 (I): 5.571 ----- -0.033 -0.188 -1.309 0.268 RESID 92 (A): 1.191 ----- -2.197 -0.718 -1.295 -0.306 RESID 93 (P): ----- ----- 0.996 -0.795 -1.510 ----- RESID 94 (G): 6.751 ----- 0.355 0.302 ----- 0.647 RESID 95 (Q): 1.838 ----- 0.541 -0.514 -2.354 -0.005 RESID 96 (M): 1.451 ----- 0.764 0.292 -0.963 0.068 RESID 97 (R): -2.017 ----- -0.571 -0.996 -1.636 0.244 RESID 98 (E): 0.209 ----- -0.502 -0.146 -0.413 -0.108 RESID 99 (P): ----- ----- 0.790 0.044 ----- ----- RESID 100 (R): 1.555 ----- 0.045 -2.733 -2.469 1.179 RESID 101 (G): 8.382 ----- -0.061 0.435 ----- 2.253 RESID 102 (S): -0.496 ----- 0.686 -0.251 -1.334 0.620 RESID 103 (D): 0.182 ----- 1.730 -0.720 0.116 -0.092 RESID 104 (I): 7.051 ----- -3.826 1.221 -1.741 -0.112 RESID 105 (A): -5.681 ----- -0.339 -1.486 -1.556 -0.664 RESID 106 (G): -3.868 ----- -2.202 -1.198 ----- -0.505 RESID 107 (T): -0.969 ----- 1.136 -1.085 -0.573 0.284 RESID 108 (T): -6.450 ----- -0.837 -1.022 -0.988 -0.631 RESID 109 (S): -4.627 ----- 0.231 -2.991 0.045 -0.553 RESID 110 (T): 0.822 ----- 0.059 -0.689 0.448 0.726 RESID 111 (L): -0.748 ----- -0.265 -0.555 -1.443 0.090 RESID 112 (Q): -1.082 ----- 1.286 -0.381 -1.255 -0.553 RESID 113 (E): 1.079 ----- -1.060 -0.717 -0.736 -0.059 RESID 114 (Q): -1.150 ----- -0.447 0.151 -2.071 -0.162 RESID 115 (I): -1.906 ----- 1.094 -0.085 -0.358 -0.168 RESID 116 (G): 2.814 ----- 0.521 -0.071 ----- -0.042 RESID 117 (W): 0.062 ----- 0.346 2.396 -2.723 0.446 RESID 118 (M): 0.905 ----- 0.009 0.153 0.965 0.178 RESID 119 (T): -4.112 ----- -0.485 -1.247 0.518 0.058 RESID 120 (H): 0.951 ----- ----- 0.293 -2.980 -0.600 RESID 121 (N): 0.141 ----- -0.576 -1.541 0.664 -0.048 RESID 123 (P): ----- ----- 1.174 0.902 -0.379 ----- RESID 124 (I): 0.855 ----- 1.475 1.533 -0.685 -0.475 RESID 125 (P): ----- ----- -0.513 0.113 -1.860 ----- RESID 126 (V): -0.731 ----- -0.443 -0.326 -0.989 0.979 RESID 127 (G): -2.081 ----- -1.121 -0.542 ----- -0.990 RESID 128 (E): -0.272 ----- 0.536 -1.115 -0.677 -0.048 RESID 129 (I): 1.141 ----- -1.149 -0.160 -0.456 -0.042 RESID 130 (Y): -2.247 ----- 1.163 -4.014 -1.976 -0.466 RESID 131 (K): -2.664 ----- -0.866 0.247 -1.108 0.078 RESID 132 (R): -1.548 ----- 0.416 -0.149 -1.660 -0.338 RESID 133 (W): 3.665 ----- -0.530 -0.845 -0.136 0.308 RESID 134 (I): -0.648 ----- -0.058 -0.838 -0.586 0.444 RESID 135 (I): 1.433 ----- 0.350 0.199 -1.052 0.569 RESID 136 (L): 2.784 ----- 1.167 0.176 -0.287 -0.132 RESID 137 (G): 1.145 ----- -0.873 -0.075 ----- 0.073 RESID 138 (L): 0.509 ----- 0.208 -0.203 -0.631 0.992 RESID 139 (N): 0.276 ----- 0.382 0.017 0.197 0.272 RESID 140 (K): -0.894 ----- -0.109 1.089 -0.385 -0.082 RESID 141 (I): 0.593 ----- 0.594 -0.756 -0.783 0.020 RESID 142 (V): 1.250 ----- 1.754 -0.477 -0.929 0.274 RESID 143 (R): -0.806 ----- -0.386 -0.498 -1.412 -0.330 RESID 144 (M): 2.378 ----- ----- 0.195 -1.328 0.115 RESID 150 (I): ----- ----- -1.797 -9.477 ----- ----- RESID 151 (L): 2.066 ----- 1.334 0.526 -2.164 0.437 RESID 152 (D): 0.631 ----- ----- 1.773 -3.947 -0.142 RESID 154 (R): ----- ----- 0.329 0.271 -0.561 ----- RESID 155 (Q): 3.140 ----- 1.927 -0.346 -2.896 0.088 RESID 156 (G): 4.211 ----- -1.556 1.563 ----- 1.268 RESID 157 (P): ----- ----- -0.041 0.595 ----- ----- RESID 158 (K): 0.686 ----- -0.255 -1.181 -1.318 0.506 RESID 159 (E): 2.508 ----- -0.295 -0.505 0.683 -0.618 RESID 160 (P): ----- ----- 0.465 -0.186 -0.571 ----- RESID 161 (F): 3.480 ----- -0.109 0.099 -1.328 0.201 RESID 162 (R): -1.419 ----- 0.115 0.149 -0.042 0.486 RESID 163 (D): -1.474 ----- 0.158 -0.242 -1.282 -0.849 RESID 164 (Y): 2.505 ----- -0.935 -2.122 -0.899 -0.185 RESID 165 (V): 1.667 ----- -0.424 -0.899 0.050 0.204 RESID 166 (D): -1.298 ----- -0.069 -0.168 0.221 -0.382 RESID 167 (R): -0.245 ----- 0.331 0.107 -0.965 -0.196 RESID 168 (F): 2.969 ----- ----- 0.364 ----- 0.443 RESID 193 (N): ----- ----- 1.140 -0.519 -1.982 ----- RESID 194 (A): 2.601 ----- -0.311 -0.682 -1.786 -0.284 RESID 195 (N): 1.830 ----- -2.356 -1.114 -2.996 0.740 RESID 196 (P): ----- ----- 0.773 0.283 -0.607 ----- RESID 197 (D): -1.318 ----- 1.026 0.374 -0.281 -1.653 RESID 198 (C): -2.559 ----- 0.520 2.602 -0.825 0.560 RESID 199 (K): 1.511 ----- -0.427 0.815 -0.804 0.956 RESID 200 (T): -1.885 ----- -0.009 -0.204 -0.293 -0.101 RESID 201 (I): 2.210 ----- -0.104 1.179 0.149 -0.411 RESID 202 (L): -1.112 ----- 1.454 -0.812 -0.335 -0.174 RESID 203 (K): 0.223 ----- 1.513 0.603 -1.615 -0.069 RESID 204 (A): -0.725 ----- 1.243 1.114 -1.847 -0.272 RESID 205 (L): -1.271 ----- 0.666 1.827 -1.293 0.164 RESID 206 (G): -2.586 ----- -2.853 -0.277 ----- -1.042 RESID 207 (P): ----- ----- 0.580 -0.813 -1.093 ----- RESID 208 (G): 3.853 ----- 1.094 0.490 ----- 0.398 RESID 209 (A): -2.737 ----- 0.005 -0.356 -0.627 -0.651 RESID 210 (T): -1.761 ----- -0.248 -0.949 0.005 0.449 RESID 211 (L): -1.613 ----- -0.032 -1.447 -1.382 0.068 RESID 212 (E): -0.851 ----- 0.684 0.023 -0.975 -0.313 RESID 213 (E): 0.903 ----- 1.311 -0.266 -0.793 0.149 RESID 214 (M): 1.339 ----- -1.010 0.128 -0.456 0.008 RESID 215 (M): -2.054 ----- 1.575 0.389 -0.317 0.328 RESID 216 (T): 1.879 ----- -0.513 -0.597 -0.566 0.246 RESID 217 (A): -1.284 ----- 1.020 0.001 -0.526 -0.294 RESID 218 (C): -4.982 ----- 1.571 1.867 -0.653 -0.343 RESID 219 (Q): 1.049 ----- 0.213 0.583 -1.244 0.036 RESID 220 (G): -4.107 ----- 0.468 -0.557 ----- -0.176 DATA CS_STAT_INFO N RMS: 2.453 ppm Count: 168 Average Difference: -0.096 +/- 2.459 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.991 ppm Count: 179 Average Difference: -0.054 +/- 0.992 ppm DATA CS_STAT_INFO CA RMS: 1.187 ppm Count: 188 Average Difference: 0.279 +/- 1.157 ppm DATA CS_STAT_INFO CB RMS: 1.281 ppm Count: 164 Average Difference: 0.940 +/- 0.873 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 168 Average Difference: -0.023 +/- 0.461 ppm ############################################################################ For conformer 33: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 117.237 4.560 RESID 2 (I): C 175.076 175.076 174.706 0.370 RESID 2 (I): CA 60.065 60.065 59.832 0.233 RESID 2 (I): CB 36.922 36.922 41.151 -4.229 RESID 2 (I): H 8.833 8.833 8.042 0.791 RESID 3 (V): N 123.386 123.386 124.219 -0.833 RESID 3 (V): C 173.600 173.600 174.317 -0.717 RESID 3 (V): CA 58.889 58.889 60.325 -1.436 RESID 3 (V): CB 34.329 34.329 36.532 -2.203 RESID 3 (V): H 8.866 8.866 9.063 -0.197 RESID 4 (Q): N 122.509 122.509 121.314 1.195 RESID 4 (Q): C 176.878 176.878 175.525 1.353 RESID 4 (Q): CA 54.598 54.598 54.434 0.164 RESID 4 (Q): CB 29.830 29.830 29.864 -0.034 RESID 4 (Q): H 8.295 8.295 8.461 -0.166 RESID 5 (N): N 124.919 124.919 121.455 3.464 RESID 5 (N): C 177.265 177.265 177.371 -0.106 RESID 5 (N): CA 50.735 50.735 53.400 -2.665 RESID 5 (N): CB 38.044 38.044 39.668 -1.624 RESID 5 (N): H 8.826 8.826 8.677 0.149 RESID 6 (L): N 119.054 119.054 124.213 -5.159 RESID 6 (L): C 178.117 178.117 177.288 0.829 RESID 6 (L): CA 57.091 57.091 57.249 -0.158 RESID 6 (L): CB 40.486 40.486 42.155 -1.669 RESID 6 (L): H 8.122 8.122 8.667 -0.545 RESID 7 (Q): N 116.418 116.418 117.818 -1.400 RESID 7 (Q): C 176.219 176.219 176.017 0.202 RESID 7 (Q): CA 55.744 55.744 55.346 0.398 RESID 7 (Q): CB 27.704 27.704 28.610 -0.906 RESID 7 (Q): H 7.508 7.508 8.297 -0.789 RESID 8 (G): N 108.195 108.195 106.091 2.104 RESID 8 (G): C 174.173 174.173 173.978 0.195 RESID 8 (G): CA 44.989 44.989 45.134 -0.145 RESID 8 (G): H 8.030 8.030 7.559 0.471 RESID 9 (Q): N 120.479 120.479 119.362 1.117 RESID 9 (Q): C 175.131 175.131 175.505 -0.374 RESID 9 (Q): CA 53.889 53.889 55.217 -1.327 RESID 9 (Q): CB 28.735 28.735 29.228 -0.493 RESID 9 (Q): H 7.856 7.856 8.026 -0.170 RESID 10 (M): N 121.290 121.290 122.697 -1.407 RESID 10 (M): C 175.928 175.928 176.633 -0.705 RESID 10 (M): CA 53.759 53.759 53.452 0.307 RESID 10 (M): CB 30.347 30.347 30.722 -0.375 RESID 10 (M): H 8.403 8.403 8.595 -0.192 RESID 11 (V): N 120.364 120.364 118.156 2.208 RESID 11 (V): C 174.208 174.208 173.977 0.231 RESID 11 (V): CA 59.235 59.235 58.915 0.320 RESID 11 (V): CB 34.606 34.606 35.075 -0.469 RESID 11 (V): H 9.036 9.036 8.938 0.098 RESID 12 (H): N 121.877 121.877 118.914 2.963 RESID 12 (H): CA 56.827 56.827 54.508 2.319 RESID 12 (H): CB 31.713 31.713 29.841 1.872 RESID 12 (H): H 8.642 8.642 7.806 0.836 RESID 13 (Q): N 126.102 126.102 124.562 1.540 RESID 13 (Q): C 173.703 173.703 174.367 -0.664 RESID 13 (Q): CA 53.626 53.626 54.422 -0.796 RESID 13 (Q): CB 31.524 31.524 30.699 0.825 RESID 13 (Q): H 7.905 7.905 8.137 -0.232 RESID 14 (A): N 125.798 125.798 129.125 -3.327 RESID 14 (A): C 178.115 178.115 178.051 0.064 RESID 14 (A): CA 51.739 51.739 52.323 -0.584 RESID 14 (A): CB 18.009 18.009 19.555 -1.546 RESID 14 (A): H 8.248 8.248 8.380 -0.132 RESID 15 (I): N 121.853 121.853 122.461 -0.608 RESID 15 (I): C 174.670 174.670 176.154 -1.484 RESID 15 (I): CA 61.604 61.604 61.959 -0.355 RESID 15 (I): CB 37.613 37.613 38.096 -0.483 RESID 15 (I): H 8.207 8.207 8.482 -0.275 RESID 16 (S): N 123.681 123.681 122.501 1.180 RESID 16 (S): C 174.298 174.298 174.446 -0.148 RESID 16 (S): CA 55.823 55.823 57.992 -2.168 RESID 16 (S): CB 63.057 63.057 63.435 -0.378 RESID 16 (S): H 8.391 8.391 8.237 0.154 RESID 17 (P): C 178.827 178.827 178.072 0.755 RESID 17 (P): CA 65.038 65.038 65.324 -0.286 RESID 17 (P): CB 31.142 31.142 31.796 -0.654 RESID 18 (R): N 116.467 116.467 116.234 0.233 RESID 18 (R): C 179.351 179.351 178.198 1.153 RESID 18 (R): CA 58.853 58.853 59.527 -0.674 RESID 18 (R): CB 28.926 28.926 29.185 -0.259 RESID 18 (R): H 7.914 7.914 8.764 -0.850 RESID 19 (T): N 119.838 119.838 115.031 4.807 RESID 19 (T): C 175.796 175.796 176.726 -0.930 RESID 19 (T): CA 65.919 65.919 65.379 0.540 RESID 19 (T): CB 67.762 67.762 68.629 -0.867 RESID 19 (T): H 7.620 7.620 7.320 0.300 RESID 20 (L): N 121.383 121.383 122.334 -0.951 RESID 20 (L): C 178.591 178.591 179.489 -0.898 RESID 20 (L): CA 57.802 57.802 57.837 -0.035 RESID 20 (L): CB 40.426 40.426 41.593 -1.167 RESID 20 (L): H 7.963 7.963 8.507 -0.544 RESID 21 (N): N 116.284 116.284 117.306 -1.022 RESID 21 (N): C 177.526 177.526 177.380 0.146 RESID 21 (N): CA 55.679 55.679 56.244 -0.565 RESID 21 (N): CB 37.657 37.657 38.418 -0.761 RESID 21 (N): H 8.518 8.518 8.316 0.202 RESID 22 (A): N 122.464 122.464 123.365 -0.901 RESID 22 (A): CA 54.486 54.486 55.150 -0.664 RESID 22 (A): CB 17.409 17.409 18.105 -0.696 RESID 22 (A): H 7.686 7.686 7.969 -0.283 RESID 23 (W): C 175.906 175.906 178.115 -2.209 RESID 23 (W): CA 58.118 58.118 60.172 -2.054 RESID 24 (V): N 118.364 118.364 118.228 0.136 RESID 24 (V): C 178.306 178.306 177.858 0.448 RESID 24 (V): CA 66.121 66.121 66.145 -0.024 RESID 24 (V): CB 30.675 30.675 31.214 -0.539 RESID 24 (V): H 8.211 8.211 8.124 0.087 RESID 25 (K): N 118.058 118.058 121.181 -3.123 RESID 25 (K): C 178.704 178.704 178.414 0.290 RESID 25 (K): CA 58.386 58.386 59.654 -1.268 RESID 25 (K): CB 30.792 30.792 32.287 -1.495 RESID 25 (K): H 7.664 7.664 7.531 0.133 RESID 26 (V): C 177.469 177.469 178.055 -0.586 RESID 26 (V): CA 65.601 65.601 66.593 -0.992 RESID 27 (V): N 120.450 120.450 118.801 1.649 RESID 27 (V): C 179.017 179.017 177.627 1.390 RESID 27 (V): CA 65.332 65.332 65.914 -0.582 RESID 27 (V): H 7.267 7.267 7.339 -0.072 RESID 28 (E): N 120.013 120.013 117.900 2.113 RESID 28 (E): C 178.548 178.548 179.392 -0.844 RESID 28 (E): CA 58.829 58.829 59.116 -0.287 RESID 28 (E): CB 28.996 28.996 29.376 -0.380 RESID 28 (E): H 8.152 8.152 7.557 0.595 RESID 29 (E): N 116.341 116.341 119.011 -2.670 RESID 29 (E): C 178.425 178.425 178.686 -0.261 RESID 29 (E): CA 58.074 58.074 57.958 0.116 RESID 29 (E): CB 29.963 29.963 30.203 -0.240 RESID 29 (E): H 8.016 8.016 8.077 -0.061 RESID 30 (K): N 115.917 115.917 120.256 -4.339 RESID 30 (K): C 176.723 176.723 175.808 0.915 RESID 30 (K): CA 54.979 54.979 54.071 0.909 RESID 30 (K): CB 31.428 31.428 30.091 1.337 RESID 30 (K): H 8.305 8.305 8.310 -0.005 RESID 31 (A): N 123.568 123.568 123.384 0.184 RESID 31 (A): C 174.002 174.002 176.748 -2.746 RESID 31 (A): CA 52.659 52.659 54.481 -1.823 RESID 31 (A): CB 16.561 16.561 18.538 -1.976 RESID 31 (A): H 7.776 7.776 7.298 0.478 RESID 32 (F): N 113.734 113.734 116.782 -3.048 RESID 32 (F): C 174.655 174.655 174.727 -0.072 RESID 32 (F): CA 57.609 57.609 55.951 1.658 RESID 32 (F): CB 36.684 36.684 38.260 -1.576 RESID 32 (F): H 7.165 7.165 8.151 -0.986 RESID 33 (S): N 114.771 114.771 118.173 -3.402 RESID 33 (S): C 173.330 173.330 174.651 -1.321 RESID 33 (S): CA 56.575 56.575 56.688 -0.112 RESID 33 (S): CB 62.710 62.710 64.127 -1.417 RESID 33 (S): H 7.103 7.103 7.509 -0.406 RESID 34 (P): C 178.587 178.587 178.031 0.556 RESID 34 (P): CA 65.758 65.758 65.266 0.492 RESID 34 (P): CB 30.853 30.853 31.741 -0.888 RESID 35 (E): N 116.146 116.146 118.505 -2.359 RESID 35 (E): C 177.344 177.344 178.458 -1.114 RESID 35 (E): CA 58.325 58.325 58.845 -0.520 RESID 35 (E): CB 28.896 28.896 29.457 -0.561 RESID 35 (E): H 8.524 8.524 7.736 0.788 RESID 36 (V): N 117.234 117.234 118.991 -1.757 RESID 36 (V): C 176.812 176.812 177.783 -0.971 RESID 36 (V): CA 64.662 64.662 66.060 -1.398 RESID 36 (V): CB 30.815 30.815 31.870 -1.056 RESID 36 (V): H 8.182 8.182 7.877 0.305 RESID 37 (I): N 119.576 119.576 119.719 -0.143 RESID 37 (I): C 175.364 175.364 175.055 0.309 RESID 37 (I): CA 67.294 67.294 66.837 0.457 RESID 37 (I): CB 34.073 34.073 35.090 -1.017 RESID 37 (I): H 7.438 7.438 7.530 -0.092 RESID 38 (P): C 180.208 180.208 178.906 1.302 RESID 38 (P): CA 64.949 64.949 66.031 -1.082 RESID 38 (P): CB 29.647 29.647 31.361 -1.714 RESID 39 (M): N 116.366 116.366 116.937 -0.571 RESID 39 (M): C 177.328 177.328 178.519 -1.191 RESID 39 (M): CA 57.774 57.774 57.618 0.156 RESID 39 (M): CB 31.107 31.107 31.788 -0.681 RESID 39 (M): H 7.018 7.018 7.573 -0.555 RESID 40 (F): N 120.980 120.980 121.696 -0.716 RESID 40 (F): C 178.739 178.739 177.325 1.414 RESID 40 (F): CA 61.458 61.458 61.527 -0.069 RESID 40 (F): CB 37.615 37.615 38.528 -0.913 RESID 40 (F): H 8.748 8.748 8.970 -0.222 RESID 41 (S): N 114.837 114.837 115.168 -0.331 RESID 41 (S): C 175.784 175.784 176.385 -0.601 RESID 41 (S): CA 61.979 61.979 62.194 -0.215 RESID 41 (S): H 8.327 8.327 8.008 0.319 RESID 42 (A): N 122.409 122.409 124.320 -1.911 RESID 42 (A): C 180.423 180.423 179.936 0.487 RESID 42 (A): CA 54.191 54.191 54.694 -0.503 RESID 42 (A): CB 17.418 17.418 18.453 -1.035 RESID 42 (A): H 7.703 7.703 7.584 0.119 RESID 43 (L): C 176.663 176.663 178.384 -1.721 RESID 43 (L): CA 55.701 55.701 56.952 -1.251 RESID 44 (S): N 109.630 109.630 112.531 -2.901 RESID 44 (S): C 174.789 174.789 173.791 0.998 RESID 44 (S): CA 57.060 57.060 57.819 -0.759 RESID 44 (S): CB 62.801 62.801 62.586 0.215 RESID 44 (S): H 7.083 7.083 7.516 -0.433 RESID 45 (E): N 125.573 125.573 121.564 4.009 RESID 45 (E): C 178.209 178.209 177.346 0.863 RESID 45 (E): CA 57.828 57.828 57.322 0.506 RESID 45 (E): CB 28.286 28.286 28.897 -0.611 RESID 45 (E): H 7.005 7.005 7.086 -0.081 RESID 46 (G): N 115.883 115.883 110.821 5.062 RESID 46 (G): C 174.335 174.335 174.404 -0.069 RESID 46 (G): CA 45.438 45.438 45.123 0.314 RESID 46 (G): H 9.218 9.218 8.643 0.575 RESID 47 (A): N 120.289 120.289 124.773 -4.484 RESID 47 (A): C 178.457 178.457 177.059 1.398 RESID 47 (A): CA 52.699 52.699 52.046 0.653 RESID 47 (A): CB 19.300 19.300 19.515 -0.215 RESID 47 (A): H 7.425 7.425 7.460 -0.035 RESID 48 (T): N 109.456 109.456 116.284 -6.828 RESID 48 (T): C 174.625 174.625 174.492 0.133 RESID 48 (T): CA 59.497 59.497 60.187 -0.690 RESID 48 (T): CB 68.913 68.913 68.253 0.660 RESID 48 (T): H 8.714 8.714 8.115 0.599 RESID 49 (P): C 176.943 176.943 178.450 -1.507 RESID 49 (P): CA 66.751 66.751 66.217 0.534 RESID 49 (P): CB 29.736 29.736 31.656 -1.920 RESID 50 (Q): N 116.430 116.430 117.367 -0.937 RESID 50 (Q): C 178.919 178.919 177.956 0.963 RESID 50 (Q): CA 59.693 59.693 59.029 0.664 RESID 50 (Q): CB 28.084 28.084 28.356 -0.272 RESID 50 (Q): H 8.343 8.343 8.276 0.067 RESID 51 (D): N 120.777 120.777 120.317 0.460 RESID 51 (D): C 178.224 178.224 179.009 -0.785 RESID 51 (D): CA 57.243 57.243 57.198 0.045 RESID 51 (D): CB 40.659 40.659 40.483 0.176 RESID 51 (D): H 7.911 7.911 7.601 0.310 RESID 52 (L): N 120.348 120.348 119.664 0.684 RESID 52 (L): C 178.982 178.982 179.131 -0.149 RESID 52 (L): CA 57.719 57.719 58.310 -0.591 RESID 52 (L): CB 39.370 39.370 41.789 -2.419 RESID 52 (L): H 8.047 8.047 8.263 -0.216 RESID 53 (N): N 118.184 118.184 117.685 0.499 RESID 53 (N): C 178.149 178.149 177.606 0.543 RESID 53 (N): CA 56.040 56.040 56.639 -0.599 RESID 53 (N): CB 36.716 36.716 38.511 -1.795 RESID 53 (N): H 8.598 8.598 8.398 0.200 RESID 54 (T): N 120.221 120.221 118.421 1.800 RESID 54 (T): C 177.093 177.093 176.494 0.599 RESID 54 (T): CA 66.747 66.747 66.795 -0.048 RESID 54 (T): CB 67.605 67.605 68.627 -1.022 RESID 54 (T): H 8.376 8.376 8.049 0.327 RESID 55 (M): N 120.351 120.351 120.182 0.169 RESID 55 (M): C 179.471 179.471 179.477 -0.006 RESID 55 (M): CA 59.922 59.922 58.107 1.815 RESID 55 (M): CB 32.091 32.091 31.945 0.146 RESID 55 (M): H 7.899 7.899 7.960 -0.061 RESID 56 (L): N 121.056 121.056 120.814 0.242 RESID 56 (L): C 178.977 178.977 179.168 -0.191 RESID 56 (L): CA 57.792 57.792 57.486 0.306 RESID 56 (L): CB 40.223 40.223 41.361 -1.138 RESID 56 (L): H 8.531 8.531 8.102 0.429 RESID 57 (N): N 116.462 116.462 117.967 -1.505 RESID 57 (N): C 177.102 177.102 178.015 -0.913 RESID 57 (N): CA 54.773 54.773 56.282 -1.509 RESID 57 (N): CB 37.592 37.592 38.600 -1.008 RESID 57 (N): H 8.376 8.376 8.628 -0.252 RESID 58 (T): N 111.759 111.759 115.143 -3.384 RESID 58 (T): C 174.958 174.958 175.887 -0.929 RESID 58 (T): CA 63.640 63.640 65.269 -1.629 RESID 58 (T): CB 69.069 69.069 69.083 -0.014 RESID 58 (T): H 7.485 7.485 7.781 -0.296 RESID 59 (V): N 120.111 120.111 114.195 5.916 RESID 59 (V): C 175.994 175.994 176.549 -0.555 RESID 59 (V): CA 62.564 62.564 60.319 2.245 RESID 59 (V): CB 30.523 30.523 31.614 -1.091 RESID 59 (V): H 7.304 7.304 7.488 -0.184 RESID 60 (G): N 113.268 113.268 110.670 2.598 RESID 60 (G): C 174.472 174.472 175.320 -0.848 RESID 60 (G): CA 44.892 44.892 47.247 -2.355 RESID 60 (G): H 8.192 8.192 7.541 0.651 RESID 61 (G): N 108.982 108.982 108.543 0.439 RESID 61 (G): C 173.931 173.931 175.403 -1.472 RESID 61 (G): CA 44.891 44.891 45.968 -1.077 RESID 61 (G): H 8.208 8.208 8.381 -0.173 RESID 62 (H): N 119.366 119.366 122.917 -3.551 RESID 62 (H): CA 55.375 55.375 55.852 -0.477 RESID 62 (H): CB 28.338 28.338 27.811 0.527 RESID 62 (H): H 8.250 8.250 7.758 0.492 RESID 63 (Q): N 120.109 120.109 124.848 -4.739 RESID 63 (Q): C 178.616 178.616 176.982 1.634 RESID 63 (Q): CA 60.120 60.120 59.267 0.854 RESID 63 (Q): CB 27.520 27.520 28.763 -1.243 RESID 63 (Q): H 8.314 8.314 7.993 0.321 RESID 64 (A): N 122.074 122.074 122.955 -0.881 RESID 64 (A): C 180.645 180.645 179.405 1.240 RESID 64 (A): CA 54.781 54.781 54.559 0.222 RESID 64 (A): CB 16.830 16.830 17.877 -1.047 RESID 64 (A): H 8.641 8.641 8.446 0.195 RESID 65 (A): N 122.037 122.037 122.162 -0.125 RESID 65 (A): C 179.165 179.165 179.403 -0.238 RESID 65 (A): CA 54.300 54.300 54.819 -0.519 RESID 65 (A): CB 17.403 17.403 18.534 -1.131 RESID 65 (A): H 7.947 7.947 8.261 -0.314 RESID 66 (M): N 115.905 115.905 118.845 -2.940 RESID 66 (M): C 179.427 179.427 178.360 1.067 RESID 66 (M): CA 56.210 56.210 58.300 -2.090 RESID 66 (M): CB 29.680 29.680 31.965 -2.285 RESID 66 (M): H 8.328 8.328 8.507 -0.179 RESID 67 (Q): N 120.620 120.620 118.155 2.465 RESID 67 (Q): C 178.381 178.381 178.684 -0.303 RESID 67 (Q): CA 58.494 58.494 59.069 -0.575 RESID 67 (Q): CB 26.902 26.902 28.569 -1.667 RESID 67 (Q): H 8.177 8.177 8.233 -0.056 RESID 68 (M): N 119.708 119.708 119.314 0.394 RESID 68 (M): C 179.669 179.669 178.718 0.951 RESID 68 (M): CA 58.422 58.422 59.434 -1.012 RESID 68 (M): CB 31.717 31.717 32.549 -0.832 RESID 68 (M): H 7.565 7.565 7.725 -0.160 RESID 69 (L): N 123.233 123.233 120.329 2.904 RESID 69 (L): C 178.454 178.454 179.163 -0.709 RESID 69 (L): CA 58.509 58.509 57.751 0.758 RESID 69 (L): CB 40.712 40.712 41.473 -0.761 RESID 69 (L): H 8.292 8.292 8.380 -0.088 RESID 70 (K): N 119.545 119.545 120.228 -0.683 RESID 70 (K): C 178.891 178.891 178.788 0.103 RESID 70 (K): CA 59.369 59.369 60.341 -0.972 RESID 70 (K): CB 30.800 30.800 32.314 -1.514 RESID 70 (K): H 8.309 8.309 8.403 -0.094 RESID 71 (E): N 119.052 119.052 117.566 1.486 RESID 71 (E): C 179.463 179.463 179.320 0.143 RESID 71 (E): CA 59.085 59.085 59.387 -0.302 RESID 71 (E): CB 28.395 28.395 29.096 -0.701 RESID 71 (E): H 8.167 8.167 8.037 0.130 RESID 72 (T): N 117.959 117.959 114.470 3.489 RESID 72 (T): C 175.916 175.916 176.620 -0.704 RESID 72 (T): CA 66.929 66.929 66.335 0.594 RESID 72 (T): CB 68.245 68.245 68.766 -0.521 RESID 72 (T): H 7.798 7.798 7.821 -0.023 RESID 73 (I): N 122.304 122.304 123.052 -0.748 RESID 73 (I): C 176.862 176.862 177.976 -1.114 RESID 73 (I): CA 65.578 65.578 65.501 0.077 RESID 73 (I): CB 37.005 37.005 37.804 -0.799 RESID 73 (I): H 8.264 8.264 8.587 -0.323 RESID 74 (N): N 116.969 116.969 117.776 -0.807 RESID 74 (N): C 178.642 178.642 177.475 1.167 RESID 74 (N): CA 55.608 55.608 56.523 -0.915 RESID 74 (N): CB 36.993 36.993 38.365 -1.372 RESID 74 (N): H 8.168 8.168 8.528 -0.360 RESID 75 (E): N 122.119 122.119 120.626 1.493 RESID 75 (E): C 179.549 179.549 178.614 0.935 RESID 75 (E): CA 58.922 58.922 59.140 -0.218 RESID 75 (E): CB 28.408 28.408 29.280 -0.872 RESID 75 (E): H 7.917 7.917 7.874 0.043 RESID 76 (E): N 120.864 120.864 119.217 1.647 RESID 76 (E): C 179.419 179.419 178.370 1.049 RESID 76 (E): CA 57.666 57.666 58.514 -0.848 RESID 76 (E): CB 26.090 26.090 28.867 -2.777 RESID 76 (E): H 8.093 8.093 8.114 -0.021 RESID 77 (A): N 124.313 124.313 121.101 3.212 RESID 77 (A): C 178.886 178.886 179.546 -0.660 RESID 77 (A): CA 54.409 54.409 54.934 -0.525 RESID 77 (A): CB 16.646 16.646 18.058 -1.413 RESID 77 (A): H 8.252 8.252 7.984 0.268 RESID 78 (A): N 119.677 119.677 120.271 -0.594 RESID 78 (A): C 181.363 181.363 179.676 1.687 RESID 78 (A): CA 54.216 54.216 54.905 -0.689 RESID 78 (A): CB 16.780 16.780 18.265 -1.485 RESID 78 (A): H 7.448 7.448 7.655 -0.207 RESID 79 (E): N 121.439 121.439 118.517 2.922 RESID 79 (E): C 178.435 178.435 178.486 -0.051 RESID 79 (E): CA 58.108 58.108 58.552 -0.444 RESID 79 (E): CB 28.086 28.086 29.300 -1.214 RESID 79 (E): H 7.703 7.703 7.639 0.064 RESID 80 (W): N 121.542 121.542 122.828 -1.286 RESID 80 (W): C 179.638 179.638 177.611 2.027 RESID 80 (W): CA 61.332 61.332 61.022 0.310 RESID 80 (W): CB 28.839 28.839 29.505 -0.666 RESID 80 (W): H 8.403 8.403 8.778 -0.375 RESID 81 (D): N 120.032 120.032 119.051 0.981 RESID 81 (D): C 178.560 178.560 177.993 0.567 RESID 81 (D): CA 57.136 57.136 57.150 -0.014 RESID 81 (D): CB 38.998 38.998 40.843 -1.845 RESID 81 (D): H 8.160 8.160 8.135 0.025 RESID 82 (R): N 121.010 121.010 118.887 2.123 RESID 82 (R): C 178.218 178.218 178.160 0.058 RESID 82 (R): CA 58.773 58.773 58.703 0.070 RESID 82 (R): CB 29.634 29.634 30.275 -0.641 RESID 82 (R): H 7.773 7.773 7.345 0.428 RESID 83 (L): N 117.073 117.073 116.870 0.203 RESID 83 (L): C 176.303 176.303 176.714 -0.411 RESID 83 (L): CA 54.728 54.728 56.508 -1.780 RESID 83 (L): CB 41.595 41.595 42.579 -0.984 RESID 83 (L): H 7.524 7.524 7.711 -0.187 RESID 84 (H): N 117.332 117.332 115.436 1.896 RESID 84 (H): CA 52.667 52.667 52.650 0.017 RESID 84 (H): CB 26.492 26.492 28.651 -2.159 RESID 84 (H): H 7.605 7.605 7.868 -0.263 RESID 85 (P): C 177.121 177.121 176.365 0.756 RESID 85 (P): CA 62.693 62.693 62.358 0.335 RESID 85 (P): CB 30.970 30.970 32.237 -1.267 RESID 86 (V): N 121.026 121.026 121.005 0.021 RESID 86 (V): C 176.285 176.285 175.049 1.236 RESID 86 (V): CA 61.702 61.702 62.884 -1.182 RESID 86 (V): CB 31.980 31.980 32.235 -0.255 RESID 86 (V): H 8.128 8.128 8.188 -0.060 RESID 87 (H): N 125.331 125.331 125.875 -0.544 RESID 87 (H): CA 55.413 55.413 55.519 -0.106 RESID 87 (H): CB 29.192 29.192 30.500 -1.308 RESID 87 (H): H 8.764 8.764 8.497 0.267 RESID 88 (A): N 127.669 127.669 128.278 -0.609 RESID 88 (A): C 177.486 177.486 177.798 -0.312 RESID 88 (A): CA 51.838 51.838 52.578 -0.740 RESID 88 (A): CB 18.382 18.382 19.428 -1.046 RESID 88 (A): H 8.390 8.390 8.542 -0.152 RESID 89 (G): N 109.329 109.329 108.675 0.654 RESID 89 (G): C 171.236 171.236 172.986 -1.750 RESID 89 (G): CA 43.948 43.948 44.297 -0.349 RESID 89 (G): H 7.941 7.941 8.163 -0.222 RESID 90 (P): C 176.958 176.958 175.975 0.983 RESID 90 (P): CA 62.511 62.511 62.411 0.100 RESID 90 (P): CB 31.228 31.228 32.304 -1.076 RESID 91 (I): N 122.182 122.182 122.096 0.086 RESID 91 (I): C 175.783 175.783 176.069 -0.286 RESID 91 (I): CA 59.715 59.715 59.672 0.043 RESID 91 (I): CB 37.690 37.690 37.888 -0.198 RESID 91 (I): H 8.241 8.241 8.192 0.049 RESID 92 (A): N 130.752 130.752 130.503 0.249 RESID 92 (A): C 175.049 175.049 176.904 -1.855 RESID 92 (A): CA 50.053 50.053 50.895 -0.842 RESID 92 (A): CB 17.025 17.025 18.507 -1.482 RESID 92 (A): H 8.263 8.263 8.348 -0.085 RESID 93 (P): C 178.175 178.175 177.057 1.118 RESID 93 (P): CA 63.531 63.531 64.510 -0.980 RESID 93 (P): CB 30.598 30.598 31.846 -1.248 RESID 94 (G): N 112.274 112.274 104.079 8.195 RESID 94 (G): C 174.269 174.269 174.057 0.212 RESID 94 (G): CA 44.950 44.950 44.810 0.140 RESID 94 (G): H 8.613 8.613 8.024 0.589 RESID 95 (Q): N 120.049 120.049 118.438 1.611 RESID 95 (Q): C 175.195 175.195 174.939 0.256 RESID 95 (Q): CA 54.181 54.181 54.370 -0.189 RESID 95 (Q): CB 28.964 28.964 30.544 -1.580 RESID 95 (Q): H 7.788 7.788 7.743 0.045 RESID 96 (M): N 121.542 121.542 119.561 1.981 RESID 96 (M): C 176.075 176.075 175.517 0.558 RESID 96 (M): CA 54.302 54.302 54.558 -0.256 RESID 96 (M): CB 33.487 33.487 34.678 -1.191 RESID 96 (M): H 8.414 8.414 8.342 0.072 RESID 97 (R): N 123.895 123.895 126.997 -3.102 RESID 97 (R): C 174.886 174.886 175.813 -0.927 RESID 97 (R): CA 54.851 54.851 56.624 -1.773 RESID 97 (R): CB 29.102 29.102 31.320 -2.218 RESID 97 (R): H 8.668 8.668 8.550 0.118 RESID 98 (E): N 123.454 123.454 124.897 -1.443 RESID 98 (E): C 174.698 174.698 175.123 -0.425 RESID 98 (E): CA 53.934 53.934 55.423 -1.489 RESID 98 (E): CB 28.870 28.870 29.939 -1.069 RESID 98 (E): H 8.640 8.640 8.726 -0.086 RESID 99 (P): C 177.310 177.310 176.180 1.130 RESID 99 (P): CA 62.255 62.255 62.129 0.126 RESID 100 (R): N 122.249 122.249 121.461 0.788 RESID 100 (R): C 178.541 178.541 178.281 0.260 RESID 100 (R): CA 52.791 52.791 54.891 -2.100 RESID 100 (R): CB 29.651 29.651 32.662 -3.011 RESID 100 (R): H 9.705 9.705 8.569 1.136 RESID 101 (G): N 117.171 117.171 108.570 8.601 RESID 101 (G): C 176.082 176.082 175.965 0.117 RESID 101 (G): CA 47.978 47.978 47.625 0.353 RESID 101 (G): H 11.576 11.576 9.296 2.280 RESID 102 (S): N 115.107 115.107 115.239 -0.132 RESID 102 (S): C 176.928 176.928 176.157 0.771 RESID 102 (S): CA 60.505 60.505 60.569 -0.064 RESID 102 (S): CB 61.273 61.273 62.156 -0.883 RESID 102 (S): H 9.200 9.200 8.413 0.787 RESID 103 (D): N 123.327 123.327 123.688 -0.361 RESID 103 (D): C 179.792 179.792 178.071 1.721 RESID 103 (D): CA 56.436 56.436 57.233 -0.797 RESID 103 (D): CB 40.660 40.660 40.349 0.311 RESID 103 (D): H 7.313 7.313 7.339 -0.026 RESID 104 (I): N 126.089 126.089 119.000 7.089 RESID 104 (I): C 172.708 172.708 176.459 -3.751 RESID 104 (I): CA 65.268 65.268 63.984 1.284 RESID 104 (I): CB 35.733 35.733 37.422 -1.689 RESID 104 (I): H 7.376 7.376 7.444 -0.068 RESID 105 (A): N 112.574 112.574 118.194 -5.620 RESID 105 (A): C 177.245 177.245 177.539 -0.294 RESID 105 (A): CA 50.158 50.158 51.590 -1.432 RESID 105 (A): CB 17.583 17.583 19.109 -1.526 RESID 105 (A): H 6.905 6.905 7.516 -0.611 RESID 106 (G): N 102.545 102.545 106.588 -4.043 RESID 106 (G): C 173.806 173.806 175.464 -1.658 RESID 106 (G): CA 44.935 44.935 45.952 -1.017 RESID 106 (G): H 6.901 6.901 7.296 -0.395 RESID 107 (T): N 113.545 113.545 112.236 1.309 RESID 107 (T): C 176.994 176.994 176.009 0.985 RESID 107 (T): CA 63.491 63.491 64.098 -0.607 RESID 107 (T): CB 68.163 68.163 69.002 -0.839 RESID 107 (T): H 8.167 8.167 7.813 0.354 RESID 108 (T): N 106.587 106.587 112.977 -6.390 RESID 108 (T): C 173.286 173.286 173.930 -0.644 RESID 108 (T): CA 60.644 60.644 61.682 -1.038 RESID 108 (T): CB 68.841 68.841 69.811 -0.970 RESID 108 (T): H 7.078 7.078 7.695 -0.617 RESID 109 (S): N 112.545 112.545 116.797 -4.252 RESID 109 (S): C 174.072 174.072 173.786 0.286 RESID 109 (S): CA 53.759 53.759 56.835 -3.076 RESID 109 (S): CB 65.925 65.925 66.057 -0.132 RESID 109 (S): H 7.063 7.063 7.546 -0.483 RESID 110 (T): N 113.000 113.000 111.401 1.599 RESID 110 (T): C 175.876 175.876 175.674 0.202 RESID 110 (T): CA 59.109 59.109 59.684 -0.576 RESID 110 (T): CB 70.769 70.769 71.564 -0.795 RESID 110 (T): H 8.787 8.787 7.915 0.872 RESID 111 (L): N 122.955 122.955 123.607 -0.652 RESID 111 (L): C 178.190 178.190 178.652 -0.462 RESID 111 (L): CA 57.509 57.509 58.290 -0.781 RESID 111 (L): CB 39.984 39.984 41.049 -1.065 RESID 111 (L): H 8.744 8.744 8.880 -0.136 RESID 112 (Q): N 116.038 116.038 116.959 -0.921 RESID 112 (Q): C 179.694 179.694 178.501 1.193 RESID 112 (Q): CA 59.104 59.104 59.261 -0.157 RESID 112 (Q): CB 26.831 26.831 27.551 -0.720 RESID 112 (Q): H 8.087 8.087 8.554 -0.467 RESID 113 (E): N 121.141 121.141 119.541 1.600 RESID 113 (E): C 177.739 177.739 179.080 -1.341 RESID 113 (E): CA 58.363 58.363 58.683 -0.320 RESID 113 (E): CB 28.268 28.268 28.621 -0.353 RESID 113 (E): H 7.597 7.597 7.737 -0.140 RESID 114 (Q): N 118.191 118.191 119.830 -1.639 RESID 114 (Q): C 178.242 178.242 178.660 -0.418 RESID 114 (Q): CA 59.584 59.584 59.460 0.124 RESID 114 (Q): CB 26.944 26.944 28.929 -1.985 RESID 114 (Q): H 7.939 7.939 8.163 -0.224 RESID 115 (I): N 118.450 118.450 120.041 -1.591 RESID 115 (I): C 179.560 179.560 178.163 1.397 RESID 115 (I): CA 65.128 65.128 64.966 0.162 RESID 115 (I): CB 37.374 37.374 37.742 -0.368 RESID 115 (I): H 8.568 8.568 8.638 -0.070 RESID 116 (G): N 111.333 111.333 108.037 3.296 RESID 116 (G): C 176.068 176.068 176.577 -0.509 RESID 116 (G): CA 46.753 46.753 46.894 -0.141 RESID 116 (G): H 8.096 8.096 8.212 -0.116 RESID 117 (W): N 121.898 121.898 123.049 -1.151 RESID 117 (W): C 178.922 178.922 178.375 0.547 RESID 117 (W): CA 61.621 61.621 59.528 2.093 RESID 117 (W): CB 26.857 26.857 29.175 -2.318 RESID 117 (W): H 8.209 8.209 8.055 0.154 RESID 118 (M): N 116.542 116.542 117.889 -1.347 RESID 118 (M): C 177.388 177.388 177.354 0.034 RESID 118 (M): CA 59.236 59.236 57.854 1.382 RESID 118 (M): CB 33.926 33.926 32.592 1.334 RESID 118 (M): H 8.444 8.444 8.384 0.060 RESID 119 (T): N 105.059 105.059 108.934 -3.875 RESID 119 (T): C 173.698 173.698 174.567 -0.869 RESID 119 (T): CA 60.733 60.733 61.733 -1.000 RESID 119 (T): CB 69.513 69.513 69.387 0.126 RESID 119 (T): H 7.846 7.846 7.812 0.034 RESID 120 (H): N 123.771 123.771 124.418 -0.647 RESID 120 (H): CA 56.833 56.833 56.942 -0.109 RESID 120 (H): CB 28.064 28.064 30.886 -2.822 RESID 120 (H): H 7.164 7.164 7.759 -0.595 RESID 121 (N): N 119.903 119.903 120.035 -0.132 RESID 121 (N): C 172.676 172.676 173.124 -0.448 RESID 121 (N): CA 48.856 48.856 51.014 -2.158 RESID 121 (N): CB 39.097 39.097 38.332 0.765 RESID 121 (N): H 7.343 7.343 7.429 -0.086 RESID 123 (P): C 177.534 177.534 176.386 1.148 RESID 123 (P): CA 63.741 63.741 62.836 0.905 RESID 123 (P): CB 31.775 31.775 32.149 -0.374 RESID 124 (I): N 122.849 122.849 121.988 0.861 RESID 124 (I): C 176.283 176.283 174.835 1.448 RESID 124 (I): CA 58.730 58.730 57.226 1.504 RESID 124 (I): CB 37.233 37.233 37.951 -0.718 RESID 124 (I): H 8.169 8.169 8.666 -0.497 RESID 125 (P): C 176.868 176.868 178.008 -1.140 RESID 125 (P): CA 62.385 62.385 62.198 0.187 RESID 125 (P): CB 27.782 27.782 29.504 -1.722 RESID 126 (V): N 116.294 116.294 116.956 -0.662 RESID 126 (V): C 176.590 176.590 177.035 -0.445 RESID 126 (V): CA 65.363 65.363 65.694 -0.331 RESID 126 (V): CB 29.835 29.835 30.890 -1.055 RESID 126 (V): H 8.970 8.970 8.049 0.921 RESID 127 (G): N 106.447 106.447 108.454 -2.007 RESID 127 (G): C 174.703 174.703 175.610 -0.907 RESID 127 (G): CA 46.749 46.749 47.400 -0.651 RESID 127 (G): H 7.652 7.652 8.627 -0.975 RESID 128 (E): N 121.623 121.623 122.079 -0.456 RESID 128 (E): C 179.564 179.564 179.014 0.550 RESID 128 (E): CA 57.803 57.803 59.749 -1.946 RESID 128 (E): CB 28.431 28.431 29.180 -0.749 RESID 128 (E): H 7.487 7.487 7.576 -0.089 RESID 129 (I): N 121.512 121.512 120.338 1.174 RESID 129 (I): C 176.160 176.160 177.074 -0.914 RESID 129 (I): CA 64.812 64.812 65.136 -0.324 RESID 129 (I): CB 37.048 37.048 37.774 -0.726 RESID 129 (I): H 7.989 7.989 7.992 -0.003 RESID 130 (Y): N 117.173 117.173 119.400 -2.227 RESID 130 (Y): C 178.253 178.253 177.021 1.232 RESID 130 (Y): CA 55.781 55.781 59.706 -3.925 RESID 130 (Y): CB 35.821 35.821 37.703 -1.882 RESID 130 (Y): H 7.165 7.165 7.591 -0.426 RESID 131 (K): N 116.783 116.783 119.470 -2.687 RESID 131 (K): C 177.704 177.704 178.711 -1.007 RESID 131 (K): CA 59.987 59.987 59.687 0.300 RESID 131 (K): CB 31.065 31.065 32.102 -1.038 RESID 131 (K): H 7.893 7.893 7.744 0.149 RESID 132 (R): N 118.109 118.109 119.709 -1.600 RESID 132 (R): C 179.163 179.163 178.390 0.773 RESID 132 (R): CA 59.443 59.443 59.596 -0.153 RESID 132 (R): CB 28.311 28.311 29.895 -1.584 RESID 132 (R): H 7.444 7.444 7.853 -0.409 RESID 133 (W): N 122.208 122.208 118.814 3.394 RESID 133 (W): C 178.412 178.412 179.071 -0.659 RESID 133 (W): CA 57.982 57.982 58.772 -0.790 RESID 133 (W): CB 28.473 28.473 28.353 0.120 RESID 133 (W): H 7.848 7.848 7.609 0.239 RESID 134 (I): N 119.377 119.377 120.286 -0.909 RESID 134 (I): C 178.229 178.229 178.397 -0.168 RESID 134 (I): CA 64.967 64.967 65.639 -0.672 RESID 134 (I): CB 36.899 36.899 37.639 -0.741 RESID 134 (I): H 8.366 8.366 7.953 0.413 RESID 135 (I): N 121.583 121.583 119.938 1.645 RESID 135 (I): C 178.458 178.458 177.918 0.540 RESID 135 (I): CA 65.759 65.759 65.553 0.206 RESID 135 (I): CB 36.560 36.560 37.711 -1.151 RESID 135 (I): H 8.721 8.721 8.138 0.583 RESID 136 (L): N 122.910 122.910 121.265 1.645 RESID 136 (L): C 180.667 180.667 178.847 1.820 RESID 136 (L): CA 58.390 58.390 57.935 0.455 RESID 136 (L): CB 40.278 40.278 41.750 -1.472 RESID 136 (L): H 8.195 8.195 8.247 -0.052 RESID 137 (G): N 108.295 108.295 107.197 1.098 RESID 137 (G): C 175.559 175.559 176.051 -0.492 RESID 137 (G): CA 47.061 47.061 47.247 -0.186 RESID 137 (G): H 8.105 8.105 8.036 0.069 RESID 138 (L): N 123.082 123.082 122.689 0.393 RESID 138 (L): C 178.850 178.850 178.959 -0.109 RESID 138 (L): CA 57.568 57.568 57.635 -0.067 RESID 138 (L): CB 40.986 40.986 41.507 -0.521 RESID 138 (L): H 9.333 9.333 8.281 1.052 RESID 139 (N): N 117.938 117.938 117.961 -0.023 RESID 139 (N): C 177.742 177.742 177.821 -0.079 RESID 139 (N): CA 56.583 56.583 56.855 -0.272 RESID 139 (N): CB 38.574 38.574 38.168 0.406 RESID 139 (N): H 8.607 8.607 8.370 0.237 RESID 140 (K): N 119.634 119.634 120.802 -1.168 RESID 140 (K): C 178.941 178.941 178.925 0.016 RESID 140 (K): CA 59.532 59.532 58.450 1.082 RESID 140 (K): CB 31.590 31.590 32.151 -0.561 RESID 140 (K): H 7.489 7.489 7.566 -0.077 RESID 141 (I): N 120.495 120.495 120.282 0.213 RESID 141 (I): C 178.242 178.242 178.287 -0.045 RESID 141 (I): CA 64.715 64.715 65.312 -0.597 RESID 141 (I): CB 37.361 37.361 38.160 -0.799 RESID 141 (I): H 7.820 7.820 8.038 -0.218 RESID 142 (V): N 118.963 118.963 118.568 0.395 RESID 142 (V): C 178.837 178.837 177.940 0.897 RESID 142 (V): CA 65.102 65.102 65.864 -0.762 RESID 142 (V): CB 30.802 30.802 31.103 -0.301 RESID 142 (V): H 8.420 8.420 8.210 0.210 RESID 143 (R): N 118.110 118.110 118.578 -0.468 RESID 143 (R): C 177.905 177.905 178.010 -0.105 RESID 143 (R): CA 58.020 58.020 57.823 0.197 RESID 143 (R): CB 29.103 29.103 29.962 -0.859 RESID 143 (R): H 7.513 7.513 8.084 -0.571 RESID 144 (M): N 118.063 118.063 116.110 1.953 RESID 144 (M): CA 57.002 57.002 56.052 0.950 RESID 144 (M): CB 31.937 31.937 33.040 -1.103 RESID 144 (M): H 7.708 7.708 7.650 0.058 RESID 150 (I): C 175.950 175.950 176.603 -0.653 RESID 150 (I): CA 54.937 54.937 61.330 -6.393 RESID 151 (L): N 121.739 121.739 122.820 -1.081 RESID 151 (L): C 179.081 179.081 176.623 2.458 RESID 151 (L): CA 57.887 57.887 57.598 0.289 RESID 151 (L): CB 40.276 40.276 41.691 -1.415 RESID 151 (L): H 8.088 8.088 8.199 -0.111 RESID 152 (D): N 116.919 116.919 113.752 3.167 RESID 152 (D): CA 54.733 54.733 53.048 1.685 RESID 152 (D): CB 37.577 37.577 40.332 -2.755 RESID 152 (D): H 8.280 8.280 8.210 0.070 RESID 154 (R): C 175.767 175.767 175.223 0.544 RESID 154 (R): CA 53.765 53.765 53.788 -0.022 RESID 154 (R): CB 31.828 31.828 32.331 -0.503 RESID 155 (Q): N 127.597 127.597 124.554 3.043 RESID 155 (Q): C 177.138 177.138 175.493 1.645 RESID 155 (Q): CA 55.402 55.402 55.895 -0.493 RESID 155 (Q): CB 26.369 26.369 29.331 -2.962 RESID 155 (Q): H 7.702 7.702 7.768 -0.066 RESID 156 (G): N 116.971 116.971 112.773 4.198 RESID 156 (G): C 173.487 173.487 175.041 -1.554 RESID 156 (G): CA 44.620 44.620 43.061 1.559 RESID 156 (G): H 9.766 9.766 8.510 1.256 RESID 157 (P): C 177.024 177.024 176.873 0.151 RESID 157 (P): CA 65.236 65.236 64.655 0.581 RESID 158 (K): N 115.398 115.398 114.315 1.083 RESID 158 (K): C 175.647 175.647 175.951 -0.304 RESID 158 (K): CA 53.552 53.552 54.910 -1.358 RESID 158 (K): CB 31.288 31.288 32.264 -0.977 RESID 158 (K): H 8.449 8.449 8.015 0.434 RESID 159 (E): N 126.015 126.015 122.708 3.307 RESID 159 (E): C 174.613 174.613 174.868 -0.255 RESID 159 (E): CA 53.094 53.094 53.896 -0.802 RESID 159 (E): CB 30.960 30.960 29.791 1.169 RESID 159 (E): H 6.965 6.965 7.604 -0.639 RESID 160 (P): C 177.549 177.549 177.236 0.313 RESID 160 (P): CA 62.981 62.981 63.266 -0.285 RESID 160 (P): CB 31.569 31.569 32.194 -0.625 RESID 161 (F): N 128.330 128.330 124.876 3.454 RESID 161 (F): C 176.802 176.802 177.157 -0.355 RESID 161 (F): CA 62.509 62.509 62.217 0.292 RESID 161 (F): CB 38.425 38.425 39.671 -1.246 RESID 161 (F): H 9.365 9.365 9.165 0.200 RESID 162 (R): N 115.935 115.935 117.668 -1.733 RESID 162 (R): C 177.306 177.306 177.701 -0.395 RESID 162 (R): CA 59.309 59.309 59.479 -0.170 RESID 162 (R): CB 28.973 28.973 29.605 -0.632 RESID 162 (R): H 8.955 8.955 8.297 0.658 RESID 163 (D): N 119.341 119.341 119.689 -0.348 RESID 163 (D): C 178.200 178.200 177.849 0.351 RESID 163 (D): CA 56.673 56.673 56.623 0.050 RESID 163 (D): CB 39.404 39.404 40.795 -1.391 RESID 163 (D): H 6.915 6.915 7.701 -0.786 RESID 164 (Y): N 124.517 124.517 121.392 3.125 RESID 164 (Y): C 176.010 176.010 177.158 -1.148 RESID 164 (Y): CA 59.022 59.022 61.031 -2.009 RESID 164 (Y): CB 37.334 37.334 38.271 -0.937 RESID 164 (Y): H 7.449 7.449 7.615 -0.166 RESID 165 (V): N 120.308 120.308 118.528 1.780 RESID 165 (V): C 177.809 177.809 177.974 -0.165 RESID 165 (V): CA 66.119 66.119 66.900 -0.781 RESID 165 (V): CB 30.516 30.516 30.475 0.041 RESID 165 (V): H 8.233 8.233 7.944 0.289 RESID 166 (D): N 118.556 118.556 119.723 -1.167 RESID 166 (D): C 178.967 178.967 178.479 0.488 RESID 166 (D): CA 57.397 57.397 57.565 -0.168 RESID 166 (D): CB 40.402 40.402 40.895 -0.492 RESID 166 (D): H 7.477 7.477 7.849 -0.372 RESID 167 (R): N 119.305 119.305 119.527 -0.222 RESID 167 (R): C 179.130 179.130 178.642 0.488 RESID 167 (R): CA 59.632 59.632 58.709 0.923 RESID 167 (R): CB 29.301 29.301 29.764 -0.463 RESID 167 (R): H 7.763 7.763 7.892 -0.129 RESID 168 (F): N 124.615 124.615 121.834 2.781 RESID 168 (F): CA 61.879 61.879 61.391 0.488 RESID 168 (F): H 8.964 8.964 8.561 0.403 RESID 193 (N): C 175.073 175.073 173.980 1.093 RESID 193 (N): CA 52.412 52.412 52.529 -0.117 RESID 193 (N): CB 37.527 37.527 39.696 -2.169 RESID 194 (A): N 124.930 124.930 121.989 2.941 RESID 194 (A): C 175.707 175.707 176.196 -0.489 RESID 194 (A): CA 51.299 51.299 52.023 -0.724 RESID 194 (A): CB 17.885 17.885 19.774 -1.889 RESID 194 (A): H 7.170 7.170 7.454 -0.284 RESID 195 (N): N 119.594 119.594 117.831 1.763 RESID 195 (N): C 172.979 172.979 175.347 -2.368 RESID 195 (N): CA 50.967 50.967 52.125 -1.158 RESID 195 (N): CB 34.808 34.808 37.894 -3.086 RESID 195 (N): H 8.983 8.983 8.267 0.716 RESID 196 (P): C 178.957 178.957 178.177 0.780 RESID 196 (P): CA 66.313 66.313 66.029 0.284 RESID 196 (P): CB 31.188 31.188 31.797 -0.609 RESID 197 (D): N 115.874 115.874 116.566 -0.692 RESID 197 (D): C 179.114 179.114 178.067 1.047 RESID 197 (D): CA 56.882 56.882 56.569 0.313 RESID 197 (D): CB 40.320 40.320 40.700 -0.380 RESID 197 (D): H 7.625 7.625 9.390 -1.765 RESID 198 (C): N 116.924 116.924 119.545 -2.621 RESID 198 (C): C 176.465 176.465 175.966 0.499 RESID 198 (C): CA 63.169 63.169 61.182 1.987 RESID 198 (C): CB 27.167 27.167 27.688 -0.521 RESID 198 (C): H 8.464 8.464 7.805 0.659 RESID 199 (K): N 122.133 122.133 120.985 1.148 RESID 199 (K): C 178.115 178.115 178.398 -0.283 RESID 199 (K): CA 60.964 60.964 60.304 0.660 RESID 199 (K): CB 31.361 31.361 32.201 -0.840 RESID 199 (K): H 9.412 9.412 8.489 0.923 RESID 200 (T): N 113.262 113.262 115.034 -1.772 RESID 200 (T): C 176.415 176.415 176.374 0.041 RESID 200 (T): CA 66.219 66.219 66.483 -0.264 RESID 200 (T): CB 68.297 68.297 68.403 -0.106 RESID 200 (T): H 7.494 7.494 7.645 -0.151 RESID 201 (I): N 122.732 122.732 120.106 2.626 RESID 201 (I): C 178.415 178.415 178.164 0.251 RESID 201 (I): CA 63.967 63.967 62.933 1.034 RESID 201 (I): CB 37.242 37.242 37.135 0.107 RESID 201 (I): H 6.728 6.728 7.147 -0.419 RESID 202 (L): N 119.251 119.251 120.721 -1.470 RESID 202 (L): C 180.658 180.658 179.173 1.485 RESID 202 (L): CA 57.064 57.064 57.868 -0.804 RESID 202 (L): CB 40.987 40.987 41.329 -0.342 RESID 202 (L): H 8.385 8.385 8.541 -0.156 RESID 203 (K): N 119.240 119.240 118.607 0.633 RESID 203 (K): C 178.347 178.347 177.091 1.256 RESID 203 (K): CA 58.297 58.297 57.963 0.334 RESID 203 (K): CB 30.704 30.704 32.536 -1.832 RESID 203 (K): H 8.395 8.395 8.466 -0.071 RESID 204 (A): N 120.584 120.584 121.097 -0.513 RESID 204 (A): C 178.811 178.811 177.586 1.225 RESID 204 (A): CA 52.939 52.939 51.775 1.164 RESID 204 (A): CB 17.462 17.462 19.314 -1.852 RESID 204 (A): H 7.115 7.115 7.422 -0.307 RESID 205 (L): N 118.684 118.684 120.258 -1.574 RESID 205 (L): C 178.468 178.468 177.486 0.982 RESID 205 (L): CA 55.890 55.890 54.115 1.775 RESID 205 (L): CB 41.404 41.404 42.804 -1.400 RESID 205 (L): H 7.352 7.352 7.187 0.165 RESID 206 (G): N 104.984 104.984 107.546 -2.562 RESID 206 (G): C 171.732 171.732 174.644 -2.912 RESID 206 (G): CA 43.912 43.912 44.372 -0.460 RESID 206 (G): H 7.381 7.381 8.373 -0.992 RESID 207 (P): C 178.227 178.227 177.638 0.589 RESID 207 (P): CA 63.017 63.017 63.809 -0.791 RESID 207 (P): CB 30.945 30.945 32.038 -1.093 RESID 208 (G): N 110.320 110.320 106.481 3.839 RESID 208 (G): C 174.622 174.622 173.520 1.102 RESID 208 (G): CA 44.911 44.911 44.413 0.498 RESID 208 (G): H 8.686 8.686 8.287 0.399 RESID 209 (A): N 123.707 123.707 125.491 -1.784 RESID 209 (A): C 177.737 177.737 177.460 0.277 RESID 209 (A): CA 52.003 52.003 52.346 -0.343 RESID 209 (A): CB 18.744 18.744 19.511 -0.767 RESID 209 (A): H 7.150 7.150 7.793 -0.643 RESID 210 (T): N 113.619 113.619 113.606 0.013 RESID 210 (T): C 175.876 175.876 176.162 -0.286 RESID 210 (T): CA 60.024 60.024 61.036 -1.012 RESID 210 (T): CB 70.901 70.901 70.408 0.493 RESID 210 (T): H 8.527 8.527 7.720 0.807 RESID 211 (L): N 122.955 122.955 124.146 -1.191 RESID 211 (L): C 179.156 179.156 179.165 -0.009 RESID 211 (L): CA 57.708 57.708 58.999 -1.291 RESID 211 (L): CB 40.105 40.105 41.424 -1.319 RESID 211 (L): H 8.744 8.744 8.633 0.111 RESID 212 (E): N 117.895 117.895 118.779 -0.884 RESID 212 (E): C 179.562 179.562 178.959 0.603 RESID 212 (E): CA 59.890 59.890 59.853 0.037 RESID 212 (E): CB 28.175 28.175 29.174 -0.999 RESID 212 (E): H 8.475 8.475 8.863 -0.388 RESID 213 (E): N 120.952 120.952 119.652 1.300 RESID 213 (E): C 180.145 180.145 179.208 0.937 RESID 213 (E): CA 58.972 58.972 59.114 -0.142 RESID 213 (E): CB 28.702 28.702 29.535 -0.833 RESID 213 (E): H 7.697 7.697 7.600 0.097 RESID 214 (M): N 120.336 120.336 118.882 1.454 RESID 214 (M): C 177.479 177.479 178.627 -1.148 RESID 214 (M): CA 59.799 59.799 59.926 -0.127 RESID 214 (M): CB 32.189 32.189 32.716 -0.527 RESID 214 (M): H 8.425 8.425 8.351 0.074 RESID 215 (M): N 117.288 117.288 117.702 -0.414 RESID 215 (M): C 179.727 179.727 178.624 1.103 RESID 215 (M): CA 58.940 58.940 59.776 -0.836 RESID 215 (M): CB 31.779 31.779 32.403 -0.624 RESID 215 (M): H 8.724 8.724 8.475 0.249 RESID 216 (T): N 117.071 117.071 116.030 1.041 RESID 216 (T): C 176.723 176.723 177.193 -0.470 RESID 216 (T): CA 66.075 66.075 66.554 -0.479 RESID 216 (T): CB 68.086 68.086 68.504 -0.418 RESID 216 (T): H 8.249 8.249 7.944 0.305 RESID 217 (A): N 123.326 123.326 124.567 -1.241 RESID 217 (A): C 179.598 179.598 178.572 1.026 RESID 217 (A): CA 54.428 54.428 54.522 -0.094 RESID 217 (A): CB 18.026 18.026 18.482 -0.456 RESID 217 (A): H 7.888 7.888 8.173 -0.285 RESID 218 (C): N 111.345 111.345 116.318 -4.973 RESID 218 (C): C 175.569 175.569 173.942 1.627 RESID 218 (C): CA 59.945 59.945 58.313 1.632 RESID 218 (C): CB 27.627 27.627 27.575 0.052 RESID 218 (C): H 7.323 7.323 7.735 -0.412 RESID 219 (Q): N 122.489 122.489 121.579 0.910 RESID 219 (Q): C 176.515 176.515 176.389 0.126 RESID 219 (Q): CA 57.867 57.867 57.297 0.570 RESID 219 (Q): CB 27.685 27.685 28.924 -1.239 RESID 219 (Q): H 7.449 7.449 7.405 0.044 RESID 220 (G): N 109.961 109.961 114.145 -4.184 RESID 220 (G): C 174.537 174.537 174.075 0.462 RESID 220 (G): CA 44.908 44.908 45.458 -0.550 RESID 220 (G): H 8.537 8.537 8.716 -0.179 N HA C CA CB H RESID 3 (V): -0.833 ----- -0.717 -1.436 -2.203 -0.197 RESID 4 (Q): 1.195 ----- 1.353 0.164 -0.034 -0.166 RESID 5 (N): 3.464 ----- -0.106 -2.665 -1.624 0.149 RESID 6 (L): -5.159 ----- 0.829 -0.158 -1.669 -0.545 RESID 7 (Q): -1.400 ----- 0.202 0.398 -0.906 -0.789 RESID 8 (G): 2.104 ----- 0.195 -0.145 ----- 0.471 RESID 9 (Q): 1.117 ----- -0.374 -1.327 -0.493 -0.170 RESID 10 (M): -1.407 ----- -0.705 0.307 -0.375 -0.192 RESID 11 (V): 2.208 ----- 0.231 0.320 -0.469 0.098 RESID 12 (H): 2.963 ----- ----- 2.319 1.872 0.836 RESID 13 (Q): 1.540 ----- -0.664 -0.796 0.825 -0.232 RESID 14 (A): -3.327 ----- 0.064 -0.584 -1.546 -0.132 RESID 15 (I): -0.608 ----- -1.484 -0.355 -0.483 -0.275 RESID 16 (S): 1.180 ----- -0.148 -2.168 -0.378 0.154 RESID 17 (P): ----- ----- 0.755 -0.286 -0.654 ----- RESID 18 (R): 0.233 ----- 1.153 -0.674 -0.259 -0.850 RESID 19 (T): 4.807 ----- -0.930 0.540 -0.867 0.300 RESID 20 (L): -0.951 ----- -0.898 -0.035 -1.167 -0.544 RESID 21 (N): -1.022 ----- 0.146 -0.565 -0.761 0.202 RESID 22 (A): -0.901 ----- ----- -0.664 -0.696 -0.283 RESID 23 (W): ----- ----- -2.209 -2.054 ----- ----- RESID 24 (V): 0.136 ----- 0.448 -0.024 -0.539 0.087 RESID 25 (K): -3.123 ----- 0.290 -1.268 -1.495 0.133 RESID 26 (V): ----- ----- -0.586 -0.992 ----- ----- RESID 27 (V): 1.649 ----- 1.390 -0.582 ----- -0.072 RESID 28 (E): 2.113 ----- -0.844 -0.287 -0.380 0.595 RESID 29 (E): -2.670 ----- -0.261 0.116 -0.240 -0.061 RESID 30 (K): -4.339 ----- 0.915 0.909 1.337 -0.005 RESID 31 (A): 0.184 ----- -2.746 -1.823 -1.976 0.478 RESID 32 (F): -3.048 ----- -0.072 1.658 -1.576 -0.986 RESID 33 (S): -3.402 ----- -1.321 -0.112 -1.417 -0.406 RESID 34 (P): ----- ----- 0.556 0.492 -0.888 ----- RESID 35 (E): -2.359 ----- -1.114 -0.520 -0.561 0.788 RESID 36 (V): -1.757 ----- -0.971 -1.398 -1.056 0.305 RESID 37 (I): -0.143 ----- 0.309 0.457 -1.017 -0.092 RESID 38 (P): ----- ----- 1.302 -1.082 -1.714 ----- RESID 39 (M): -0.571 ----- -1.191 0.156 -0.681 -0.555 RESID 40 (F): -0.716 ----- 1.414 -0.069 -0.913 -0.222 RESID 41 (S): -0.331 ----- -0.601 -0.215 ----- 0.319 RESID 42 (A): -1.911 ----- 0.487 -0.503 -1.035 0.119 RESID 43 (L): ----- ----- -1.721 -1.251 ----- ----- RESID 44 (S): -2.901 ----- 0.998 -0.759 0.215 -0.433 RESID 45 (E): 4.009 ----- 0.863 0.506 -0.611 -0.081 RESID 46 (G): 5.062 ----- -0.069 0.314 ----- 0.575 RESID 47 (A): -4.484 ----- 1.398 0.653 -0.215 -0.035 RESID 48 (T): -6.828 ----- 0.133 -0.690 0.660 0.599 RESID 49 (P): ----- ----- -1.507 0.534 -1.920 ----- RESID 50 (Q): -0.937 ----- 0.963 0.664 -0.272 0.067 RESID 51 (D): 0.460 ----- -0.785 0.045 0.176 0.310 RESID 52 (L): 0.684 ----- -0.149 -0.591 -2.419 -0.216 RESID 53 (N): 0.499 ----- 0.543 -0.599 -1.795 0.200 RESID 54 (T): 1.800 ----- 0.599 -0.048 -1.022 0.327 RESID 55 (M): 0.169 ----- -0.006 1.815 0.146 -0.061 RESID 56 (L): 0.242 ----- -0.191 0.306 -1.138 0.429 RESID 57 (N): -1.505 ----- -0.913 -1.509 -1.008 -0.252 RESID 58 (T): -3.384 ----- -0.929 -1.629 -0.014 -0.296 RESID 59 (V): 5.916 ----- -0.555 2.245 -1.091 -0.184 RESID 60 (G): 2.598 ----- -0.848 -2.355 ----- 0.651 RESID 61 (G): 0.439 ----- -1.472 -1.077 ----- -0.173 RESID 62 (H): -3.551 ----- ----- -0.477 0.527 0.492 RESID 63 (Q): -4.739 ----- 1.634 0.854 -1.243 0.321 RESID 64 (A): -0.881 ----- 1.240 0.222 -1.047 0.195 RESID 65 (A): -0.125 ----- -0.238 -0.519 -1.131 -0.314 RESID 66 (M): -2.940 ----- 1.067 -2.090 -2.285 -0.179 RESID 67 (Q): 2.465 ----- -0.303 -0.575 -1.667 -0.056 RESID 68 (M): 0.394 ----- 0.951 -1.012 -0.832 -0.160 RESID 69 (L): 2.904 ----- -0.709 0.758 -0.761 -0.088 RESID 70 (K): -0.683 ----- 0.103 -0.972 -1.514 -0.094 RESID 71 (E): 1.486 ----- 0.143 -0.302 -0.701 0.130 RESID 72 (T): 3.489 ----- -0.704 0.594 -0.521 -0.023 RESID 73 (I): -0.748 ----- -1.114 0.077 -0.799 -0.323 RESID 74 (N): -0.807 ----- 1.167 -0.915 -1.372 -0.360 RESID 75 (E): 1.493 ----- 0.935 -0.218 -0.872 0.043 RESID 76 (E): 1.647 ----- 1.049 -0.848 -2.777 -0.021 RESID 77 (A): 3.212 ----- -0.660 -0.525 -1.413 0.268 RESID 78 (A): -0.594 ----- 1.687 -0.689 -1.485 -0.207 RESID 79 (E): 2.922 ----- -0.051 -0.444 -1.214 0.064 RESID 80 (W): -1.286 ----- 2.027 0.310 -0.666 -0.375 RESID 81 (D): 0.981 ----- 0.567 -0.014 -1.845 0.025 RESID 82 (R): 2.123 ----- 0.058 0.070 -0.641 0.428 RESID 83 (L): 0.203 ----- -0.411 -1.780 -0.984 -0.187 RESID 84 (H): 1.896 ----- ----- 0.017 -2.159 -0.263 RESID 85 (P): ----- ----- 0.756 0.335 -1.267 ----- RESID 86 (V): 0.021 ----- 1.236 -1.182 -0.255 -0.060 RESID 87 (H): -0.544 ----- ----- -0.106 -1.308 0.267 RESID 88 (A): -0.609 ----- -0.312 -0.740 -1.046 -0.152 RESID 89 (G): 0.654 ----- -1.750 -0.349 ----- -0.222 RESID 90 (P): ----- ----- 0.983 0.100 -1.076 ----- RESID 91 (I): 0.086 ----- -0.286 0.043 -0.198 0.049 RESID 92 (A): 0.249 ----- -1.855 -0.842 -1.482 -0.085 RESID 93 (P): ----- ----- 1.118 -0.980 -1.248 ----- RESID 94 (G): 8.195 ----- 0.212 0.140 ----- 0.589 RESID 95 (Q): 1.611 ----- 0.256 -0.189 -1.580 0.045 RESID 96 (M): 1.981 ----- 0.558 -0.256 -1.191 0.072 RESID 97 (R): -3.102 ----- -0.927 -1.773 -2.218 0.118 RESID 98 (E): -1.443 ----- -0.425 -1.489 -1.069 -0.086 RESID 99 (P): ----- ----- 1.130 0.126 ----- ----- RESID 100 (R): 0.788 ----- 0.260 -2.100 -3.011 1.136 RESID 101 (G): 8.601 ----- 0.117 0.353 ----- 2.280 RESID 102 (S): -0.132 ----- 0.771 -0.064 -0.883 0.787 RESID 103 (D): -0.361 ----- 1.721 -0.797 0.311 -0.026 RESID 104 (I): 7.089 ----- -3.751 1.284 -1.689 -0.068 RESID 105 (A): -5.620 ----- -0.294 -1.432 -1.526 -0.611 RESID 106 (G): -4.043 ----- -1.658 -1.017 ----- -0.395 RESID 107 (T): 1.309 ----- 0.985 -0.607 -0.839 0.354 RESID 108 (T): -6.390 ----- -0.644 -1.038 -0.970 -0.617 RESID 109 (S): -4.252 ----- 0.286 -3.076 -0.132 -0.483 RESID 110 (T): 1.599 ----- 0.202 -0.576 -0.795 0.872 RESID 111 (L): -0.652 ----- -0.462 -0.781 -1.065 -0.136 RESID 112 (Q): -0.921 ----- 1.193 -0.157 -0.720 -0.467 RESID 113 (E): 1.600 ----- -1.341 -0.320 -0.353 -0.140 RESID 114 (Q): -1.639 ----- -0.418 0.124 -1.985 -0.224 RESID 115 (I): -1.591 ----- 1.397 0.162 -0.368 -0.070 RESID 116 (G): 3.296 ----- -0.509 -0.141 ----- -0.116 RESID 117 (W): -1.151 ----- 0.547 2.093 -2.318 0.154 RESID 118 (M): -1.347 ----- 0.034 1.382 1.334 0.060 RESID 119 (T): -3.875 ----- -0.869 -1.000 0.126 0.034 RESID 120 (H): -0.647 ----- ----- -0.109 -2.822 -0.595 RESID 121 (N): -0.132 ----- -0.448 -2.158 0.765 -0.086 RESID 123 (P): ----- ----- 1.148 0.905 -0.374 ----- RESID 124 (I): 0.861 ----- 1.448 1.504 -0.718 -0.497 RESID 125 (P): ----- ----- -1.140 0.187 -1.722 ----- RESID 126 (V): -0.662 ----- -0.445 -0.331 -1.055 0.921 RESID 127 (G): -2.007 ----- -0.907 -0.651 ----- -0.975 RESID 128 (E): -0.456 ----- 0.550 -1.946 -0.749 -0.089 RESID 129 (I): 1.174 ----- -0.914 -0.324 -0.726 -0.003 RESID 130 (Y): -2.227 ----- 1.232 -3.925 -1.882 -0.426 RESID 131 (K): -2.687 ----- -1.007 0.300 -1.038 0.149 RESID 132 (R): -1.600 ----- 0.773 -0.153 -1.584 -0.409 RESID 133 (W): 3.394 ----- -0.659 -0.790 0.120 0.239 RESID 134 (I): -0.909 ----- -0.168 -0.672 -0.741 0.413 RESID 135 (I): 1.645 ----- 0.540 0.206 -1.151 0.583 RESID 136 (L): 1.645 ----- 1.820 0.455 -1.472 -0.052 RESID 137 (G): 1.098 ----- -0.492 -0.186 ----- 0.069 RESID 138 (L): 0.393 ----- -0.109 -0.067 -0.521 1.052 RESID 139 (N): -0.023 ----- -0.079 -0.272 0.406 0.237 RESID 140 (K): -1.168 ----- 0.016 1.082 -0.561 -0.077 RESID 141 (I): 0.213 ----- -0.045 -0.597 -0.799 -0.218 RESID 142 (V): 0.395 ----- 0.897 -0.762 -0.301 0.210 RESID 143 (R): -0.468 ----- -0.105 0.197 -0.859 -0.571 RESID 144 (M): 1.953 ----- ----- 0.950 -1.103 0.058 RESID 150 (I): ----- ----- -0.653 -6.393 ----- ----- RESID 151 (L): -1.081 ----- 2.458 0.289 -1.415 -0.111 RESID 152 (D): 3.167 ----- ----- 1.685 -2.755 0.070 RESID 154 (R): ----- ----- 0.544 -0.022 -0.503 ----- RESID 155 (Q): 3.043 ----- 1.645 -0.493 -2.962 -0.066 RESID 156 (G): 4.198 ----- -1.554 1.559 ----- 1.256 RESID 157 (P): ----- ----- 0.151 0.581 ----- ----- RESID 158 (K): 1.083 ----- -0.304 -1.358 -0.977 0.434 RESID 159 (E): 3.307 ----- -0.255 -0.802 1.169 -0.639 RESID 160 (P): ----- ----- 0.313 -0.285 -0.625 ----- RESID 161 (F): 3.454 ----- -0.355 0.292 -1.246 0.200 RESID 162 (R): -1.733 ----- -0.395 -0.170 -0.632 0.658 RESID 163 (D): -0.348 ----- 0.351 0.050 -1.391 -0.786 RESID 164 (Y): 3.125 ----- -1.148 -2.009 -0.937 -0.166 RESID 165 (V): 1.780 ----- -0.165 -0.781 0.041 0.289 RESID 166 (D): -1.167 ----- 0.488 -0.168 -0.492 -0.372 RESID 167 (R): -0.222 ----- 0.488 0.923 -0.463 -0.129 RESID 168 (F): 2.781 ----- ----- 0.488 ----- 0.403 RESID 193 (N): ----- ----- 1.093 -0.117 -2.169 ----- RESID 194 (A): 2.941 ----- -0.489 -0.724 -1.889 -0.284 RESID 195 (N): 1.763 ----- -2.368 -1.158 -3.086 0.716 RESID 196 (P): ----- ----- 0.780 0.284 -0.609 ----- RESID 197 (D): -0.692 ----- 1.047 0.313 -0.380 -1.765 RESID 198 (C): -2.621 ----- 0.499 1.987 -0.521 0.659 RESID 199 (K): 1.148 ----- -0.283 0.660 -0.840 0.923 RESID 200 (T): -1.772 ----- 0.041 -0.264 -0.106 -0.151 RESID 201 (I): 2.626 ----- 0.251 1.034 0.107 -0.419 RESID 202 (L): -1.470 ----- 1.485 -0.804 -0.342 -0.156 RESID 203 (K): 0.633 ----- 1.256 0.334 -1.832 -0.071 RESID 204 (A): -0.513 ----- 1.225 1.164 -1.852 -0.307 RESID 205 (L): -1.574 ----- 0.982 1.775 -1.400 0.165 RESID 206 (G): -2.562 ----- -2.912 -0.460 ----- -0.992 RESID 207 (P): ----- ----- 0.589 -0.791 -1.093 ----- RESID 208 (G): 3.839 ----- 1.102 0.498 ----- 0.399 RESID 209 (A): -1.784 ----- 0.277 -0.343 -0.767 -0.643 RESID 210 (T): 0.013 ----- -0.286 -1.012 0.493 0.807 RESID 211 (L): -1.191 ----- -0.009 -1.291 -1.319 0.111 RESID 212 (E): -0.884 ----- 0.603 0.037 -0.999 -0.388 RESID 213 (E): 1.300 ----- 0.937 -0.142 -0.833 0.097 RESID 214 (M): 1.454 ----- -1.148 -0.127 -0.527 0.074 RESID 215 (M): -0.414 ----- 1.103 -0.836 -0.624 0.249 RESID 216 (T): 1.041 ----- -0.470 -0.479 -0.418 0.305 RESID 217 (A): -1.241 ----- 1.026 -0.094 -0.456 -0.285 RESID 218 (C): -4.973 ----- 1.627 1.632 0.052 -0.412 RESID 219 (Q): 0.910 ----- 0.126 0.570 -1.239 0.044 RESID 220 (G): -4.184 ----- 0.462 -0.550 ----- -0.179 DATA CS_STAT_INFO N RMS: 2.556 ppm Count: 168 Average Difference: -0.075 +/- 2.563 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.999 ppm Count: 179 Average Difference: -0.054 +/- 1.001 ppm DATA CS_STAT_INFO CA RMS: 1.104 ppm Count: 188 Average Difference: 0.288 +/- 1.069 ppm DATA CS_STAT_INFO CB RMS: 1.270 ppm Count: 164 Average Difference: 0.924 +/- 0.875 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 168 Average Difference: -0.013 +/- 0.472 ppm ############################################################################ For conformer 34: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 121.144 0.653 RESID 2 (I): C 175.076 175.076 174.102 0.974 RESID 2 (I): CA 60.065 60.065 59.153 0.912 RESID 2 (I): CB 36.922 36.922 39.809 -2.887 RESID 2 (I): H 8.833 8.833 8.253 0.580 RESID 3 (V): N 123.386 123.386 126.795 -3.409 RESID 3 (V): C 173.600 173.600 173.754 -0.154 RESID 3 (V): CA 58.889 58.889 60.617 -1.728 RESID 3 (V): CB 34.329 34.329 36.307 -1.978 RESID 3 (V): H 8.866 8.866 9.019 -0.153 RESID 4 (Q): N 122.509 122.509 122.088 0.421 RESID 4 (Q): C 176.878 176.878 175.625 1.253 RESID 4 (Q): CA 54.598 54.598 54.601 -0.003 RESID 4 (Q): CB 29.830 29.830 30.737 -0.907 RESID 4 (Q): H 8.295 8.295 8.518 -0.223 RESID 5 (N): N 124.919 124.919 123.313 1.606 RESID 5 (N): C 177.265 177.265 177.696 -0.431 RESID 5 (N): CA 50.735 50.735 53.443 -2.708 RESID 5 (N): CB 38.044 38.044 39.453 -1.409 RESID 5 (N): H 8.826 8.826 8.876 -0.050 RESID 6 (L): N 119.054 119.054 123.453 -4.399 RESID 6 (L): C 178.117 178.117 177.695 0.422 RESID 6 (L): CA 57.091 57.091 57.090 0.001 RESID 6 (L): CB 40.486 40.486 40.897 -0.411 RESID 6 (L): H 8.122 8.122 8.711 -0.589 RESID 7 (Q): N 116.418 116.418 117.222 -0.804 RESID 7 (Q): C 176.219 176.219 176.432 -0.213 RESID 7 (Q): CA 55.744 55.744 55.681 0.062 RESID 7 (Q): CB 27.704 27.704 28.556 -0.852 RESID 7 (Q): H 7.508 7.508 8.020 -0.512 RESID 8 (G): N 108.195 108.195 106.190 2.005 RESID 8 (G): C 174.173 174.173 173.964 0.209 RESID 8 (G): CA 44.989 44.989 45.178 -0.189 RESID 8 (G): H 8.030 8.030 7.548 0.482 RESID 9 (Q): N 120.479 120.479 119.192 1.287 RESID 9 (Q): C 175.131 175.131 175.571 -0.440 RESID 9 (Q): CA 53.889 53.889 55.055 -1.166 RESID 9 (Q): CB 28.735 28.735 29.155 -0.420 RESID 9 (Q): H 7.856 7.856 8.040 -0.184 RESID 10 (M): N 121.290 121.290 122.646 -1.356 RESID 10 (M): C 175.928 175.928 176.538 -0.610 RESID 10 (M): CA 53.759 53.759 53.975 -0.216 RESID 10 (M): CB 30.347 30.347 30.938 -0.591 RESID 10 (M): H 8.403 8.403 8.613 -0.210 RESID 11 (V): N 120.364 120.364 115.885 4.479 RESID 11 (V): C 174.208 174.208 173.902 0.306 RESID 11 (V): CA 59.235 59.235 58.427 0.808 RESID 11 (V): CB 34.606 34.606 35.608 -1.002 RESID 11 (V): H 9.036 9.036 8.847 0.189 RESID 12 (H): N 121.877 121.877 122.439 -0.562 RESID 12 (H): CA 56.827 56.827 55.778 1.049 RESID 12 (H): CB 31.713 31.713 30.607 1.106 RESID 12 (H): H 8.642 8.642 8.628 0.014 RESID 13 (Q): N 126.102 126.102 127.118 -1.016 RESID 13 (Q): C 173.703 173.703 173.598 0.105 RESID 13 (Q): CA 53.626 53.626 53.992 -0.366 RESID 13 (Q): CB 31.524 31.524 30.829 0.695 RESID 13 (Q): H 7.905 7.905 7.752 0.153 RESID 14 (A): N 125.798 125.798 128.560 -2.762 RESID 14 (A): C 178.115 178.115 177.976 0.139 RESID 14 (A): CA 51.739 51.739 52.216 -0.477 RESID 14 (A): CB 18.009 18.009 19.555 -1.546 RESID 14 (A): H 8.248 8.248 8.245 0.003 RESID 15 (I): N 121.853 121.853 122.979 -1.126 RESID 15 (I): C 174.670 174.670 176.680 -2.010 RESID 15 (I): CA 61.604 61.604 61.604 0.000 RESID 15 (I): CB 37.613 37.613 38.223 -0.610 RESID 15 (I): H 8.207 8.207 8.511 -0.304 RESID 16 (S): N 123.681 123.681 122.390 1.291 RESID 16 (S): C 174.298 174.298 174.279 0.019 RESID 16 (S): CA 55.823 55.823 57.121 -1.298 RESID 16 (S): CB 63.057 63.057 63.442 -0.385 RESID 16 (S): H 8.391 8.391 8.387 0.004 RESID 17 (P): C 178.827 178.827 178.132 0.695 RESID 17 (P): CA 65.038 65.038 65.401 -0.363 RESID 17 (P): CB 31.142 31.142 31.760 -0.618 RESID 18 (R): N 116.467 116.467 115.831 0.636 RESID 18 (R): C 179.351 179.351 178.680 0.671 RESID 18 (R): CA 58.853 58.853 58.578 0.275 RESID 18 (R): CB 28.926 28.926 29.268 -0.342 RESID 18 (R): H 7.914 7.914 8.473 -0.559 RESID 19 (T): N 119.838 119.838 118.523 1.315 RESID 19 (T): C 175.796 175.796 176.678 -0.882 RESID 19 (T): CA 65.919 65.919 66.844 -0.925 RESID 19 (T): CB 67.762 67.762 68.610 -0.848 RESID 19 (T): H 7.620 7.620 7.777 -0.157 RESID 20 (L): N 121.383 121.383 121.897 -0.514 RESID 20 (L): C 178.591 178.591 179.388 -0.797 RESID 20 (L): CA 57.802 57.802 58.488 -0.686 RESID 20 (L): CB 40.426 40.426 41.775 -1.349 RESID 20 (L): H 7.963 7.963 8.530 -0.567 RESID 21 (N): N 116.284 116.284 117.585 -1.301 RESID 21 (N): C 177.526 177.526 177.616 -0.090 RESID 21 (N): CA 55.679 55.679 56.539 -0.860 RESID 21 (N): CB 37.657 37.657 38.218 -0.561 RESID 21 (N): H 8.518 8.518 8.325 0.193 RESID 22 (A): N 122.464 122.464 123.740 -1.276 RESID 22 (A): CA 54.486 54.486 55.117 -0.631 RESID 22 (A): CB 17.409 17.409 18.111 -0.702 RESID 22 (A): H 7.686 7.686 8.038 -0.352 RESID 23 (W): C 175.906 175.906 178.095 -2.189 RESID 23 (W): CA 58.118 58.118 60.218 -2.100 RESID 24 (V): N 118.364 118.364 118.424 -0.060 RESID 24 (V): C 178.306 178.306 178.085 0.221 RESID 24 (V): CA 66.121 66.121 65.974 0.147 RESID 24 (V): CB 30.675 30.675 31.187 -0.512 RESID 24 (V): H 8.211 8.211 8.129 0.082 RESID 25 (K): N 118.058 118.058 121.212 -3.154 RESID 25 (K): C 178.704 178.704 179.011 -0.307 RESID 25 (K): CA 58.386 58.386 59.414 -1.028 RESID 25 (K): CB 30.792 30.792 32.336 -1.544 RESID 25 (K): H 7.664 7.664 7.509 0.155 RESID 26 (V): C 177.469 177.469 177.813 -0.344 RESID 26 (V): CA 65.601 65.601 66.762 -1.161 RESID 27 (V): N 120.450 120.450 119.172 1.278 RESID 27 (V): C 179.017 179.017 177.934 1.083 RESID 27 (V): CA 65.332 65.332 66.127 -0.796 RESID 27 (V): H 7.267 7.267 7.352 -0.085 RESID 28 (E): N 120.013 120.013 118.797 1.216 RESID 28 (E): C 178.548 178.548 179.509 -0.961 RESID 28 (E): CA 58.829 58.829 59.298 -0.469 RESID 28 (E): CB 28.996 28.996 29.381 -0.385 RESID 28 (E): H 8.152 8.152 7.557 0.595 RESID 29 (E): N 116.341 116.341 118.065 -1.724 RESID 29 (E): C 178.425 178.425 178.473 -0.048 RESID 29 (E): CA 58.074 58.074 57.579 0.495 RESID 29 (E): CB 29.963 29.963 30.183 -0.220 RESID 29 (E): H 8.016 8.016 8.094 -0.078 RESID 30 (K): N 115.917 115.917 119.821 -3.904 RESID 30 (K): C 176.723 176.723 175.517 1.206 RESID 30 (K): CA 54.979 54.979 54.073 0.906 RESID 30 (K): CB 31.428 31.428 30.228 1.200 RESID 30 (K): H 8.305 8.305 8.265 0.040 RESID 31 (A): N 123.568 123.568 123.068 0.500 RESID 31 (A): C 174.002 174.002 176.790 -2.788 RESID 31 (A): CA 52.659 52.659 54.353 -1.694 RESID 31 (A): CB 16.561 16.561 18.530 -1.969 RESID 31 (A): H 7.776 7.776 7.231 0.545 RESID 32 (F): N 113.734 113.734 117.129 -3.395 RESID 32 (F): C 174.655 174.655 174.450 0.205 RESID 32 (F): CA 57.609 57.609 55.878 1.731 RESID 32 (F): CB 36.684 36.684 37.958 -1.274 RESID 32 (F): H 7.165 7.165 8.066 -0.901 RESID 33 (S): N 114.771 114.771 118.955 -4.184 RESID 33 (S): C 173.330 173.330 174.186 -0.856 RESID 33 (S): CA 56.575 56.575 58.017 -1.442 RESID 33 (S): CB 62.710 62.710 63.183 -0.473 RESID 33 (S): H 7.103 7.103 7.545 -0.442 RESID 34 (P): C 178.587 178.587 178.268 0.319 RESID 34 (P): CA 65.758 65.758 65.350 0.408 RESID 34 (P): CB 30.853 30.853 31.718 -0.865 RESID 35 (E): N 116.146 116.146 116.809 -0.663 RESID 35 (E): C 177.344 177.344 178.800 -1.456 RESID 35 (E): CA 58.325 58.325 58.987 -0.662 RESID 35 (E): CB 28.896 28.896 28.669 0.227 RESID 35 (E): H 8.524 8.524 8.876 -0.352 RESID 36 (V): N 117.234 117.234 119.905 -2.671 RESID 36 (V): C 176.812 176.812 177.720 -0.908 RESID 36 (V): CA 64.662 64.662 66.071 -1.409 RESID 36 (V): CB 30.815 30.815 31.680 -0.865 RESID 36 (V): H 8.182 8.182 7.942 0.240 RESID 37 (I): N 119.576 119.576 120.430 -0.854 RESID 37 (I): C 175.364 175.364 174.950 0.414 RESID 37 (I): CA 67.294 67.294 67.107 0.187 RESID 37 (I): CB 34.073 34.073 35.539 -1.466 RESID 37 (I): H 7.438 7.438 7.515 -0.077 RESID 38 (P): C 180.208 180.208 179.054 1.154 RESID 38 (P): CA 64.949 64.949 65.947 -0.998 RESID 38 (P): CB 29.647 29.647 31.582 -1.935 RESID 39 (M): N 116.366 116.366 116.608 -0.242 RESID 39 (M): C 177.328 177.328 178.325 -0.997 RESID 39 (M): CA 57.774 57.774 57.453 0.321 RESID 39 (M): CB 31.107 31.107 31.654 -0.547 RESID 39 (M): H 7.018 7.018 7.522 -0.504 RESID 40 (F): N 120.980 120.980 120.947 0.033 RESID 40 (F): C 178.739 178.739 177.257 1.482 RESID 40 (F): CA 61.458 61.458 61.669 -0.211 RESID 40 (F): CB 37.615 37.615 38.857 -1.242 RESID 40 (F): H 8.748 8.748 8.943 -0.195 RESID 41 (S): N 114.837 114.837 115.232 -0.395 RESID 41 (S): C 175.784 175.784 176.520 -0.736 RESID 41 (S): CA 61.979 61.979 60.960 1.019 RESID 41 (S): H 8.327 8.327 8.131 0.196 RESID 42 (A): N 122.409 122.409 125.068 -2.659 RESID 42 (A): C 180.423 180.423 180.126 0.297 RESID 42 (A): CA 54.191 54.191 54.374 -0.183 RESID 42 (A): CB 17.418 17.418 18.830 -1.412 RESID 42 (A): H 7.703 7.703 7.576 0.127 RESID 43 (L): C 176.663 176.663 177.742 -1.079 RESID 43 (L): CA 55.701 55.701 56.536 -0.835 RESID 44 (S): N 109.630 109.630 110.796 -1.166 RESID 44 (S): C 174.789 174.789 173.509 1.280 RESID 44 (S): CA 57.060 57.060 58.141 -1.081 RESID 44 (S): CB 62.801 62.801 62.954 -0.153 RESID 44 (S): H 7.083 7.083 7.342 -0.259 RESID 45 (E): N 125.573 125.573 122.339 3.234 RESID 45 (E): C 178.209 178.209 177.538 0.671 RESID 45 (E): CA 57.828 57.828 57.796 0.032 RESID 45 (E): CB 28.286 28.286 29.520 -1.234 RESID 45 (E): H 7.005 7.005 7.155 -0.150 RESID 46 (G): N 115.883 115.883 110.859 5.024 RESID 46 (G): C 174.335 174.335 173.873 0.462 RESID 46 (G): CA 45.438 45.438 45.286 0.152 RESID 46 (G): H 9.218 9.218 8.538 0.680 RESID 47 (A): N 120.289 120.289 124.601 -4.312 RESID 47 (A): C 178.457 178.457 177.257 1.200 RESID 47 (A): CA 52.699 52.699 52.002 0.697 RESID 47 (A): CB 19.300 19.300 19.365 -0.065 RESID 47 (A): H 7.425 7.425 7.457 -0.032 RESID 48 (T): N 109.456 109.456 115.873 -6.417 RESID 48 (T): C 174.625 174.625 174.536 0.089 RESID 48 (T): CA 59.497 59.497 59.686 -0.189 RESID 48 (T): CB 68.913 68.913 68.696 0.217 RESID 48 (T): H 8.714 8.714 8.132 0.582 RESID 49 (P): C 176.943 176.943 178.724 -1.781 RESID 49 (P): CA 66.751 66.751 66.277 0.474 RESID 49 (P): CB 29.736 29.736 31.635 -1.899 RESID 50 (Q): N 116.430 116.430 117.044 -0.614 RESID 50 (Q): C 178.919 178.919 177.969 0.950 RESID 50 (Q): CA 59.693 59.693 59.070 0.623 RESID 50 (Q): CB 28.084 28.084 27.992 0.092 RESID 50 (Q): H 8.343 8.343 8.081 0.262 RESID 51 (D): N 120.777 120.777 120.421 0.356 RESID 51 (D): C 178.224 178.224 178.973 -0.749 RESID 51 (D): CA 57.243 57.243 57.322 -0.079 RESID 51 (D): CB 40.659 40.659 40.569 0.090 RESID 51 (D): H 7.911 7.911 7.628 0.283 RESID 52 (L): N 120.348 120.348 119.635 0.713 RESID 52 (L): C 178.982 178.982 179.128 -0.146 RESID 52 (L): CA 57.719 57.719 58.170 -0.451 RESID 52 (L): CB 39.370 39.370 41.750 -2.380 RESID 52 (L): H 8.047 8.047 8.328 -0.281 RESID 53 (N): N 118.184 118.184 117.058 1.126 RESID 53 (N): C 178.149 178.149 177.527 0.622 RESID 53 (N): CA 56.040 56.040 56.058 -0.018 RESID 53 (N): CB 36.716 36.716 38.473 -1.757 RESID 53 (N): H 8.598 8.598 8.406 0.192 RESID 54 (T): N 120.221 120.221 117.628 2.593 RESID 54 (T): C 177.093 177.093 176.430 0.663 RESID 54 (T): CA 66.747 66.747 67.165 -0.418 RESID 54 (T): CB 67.605 67.605 68.632 -1.027 RESID 54 (T): H 8.376 8.376 8.029 0.347 RESID 55 (M): N 120.351 120.351 119.861 0.490 RESID 55 (M): C 179.471 179.471 179.451 0.020 RESID 55 (M): CA 59.922 59.922 57.543 2.379 RESID 55 (M): CB 32.091 32.091 31.518 0.573 RESID 55 (M): H 7.899 7.899 7.966 -0.067 RESID 56 (L): N 121.056 121.056 121.135 -0.079 RESID 56 (L): C 178.977 178.977 179.362 -0.385 RESID 56 (L): CA 57.792 57.792 57.569 0.223 RESID 56 (L): CB 40.223 40.223 41.315 -1.092 RESID 56 (L): H 8.531 8.531 8.128 0.403 RESID 57 (N): N 116.462 116.462 118.062 -1.600 RESID 57 (N): C 177.102 177.102 177.778 -0.676 RESID 57 (N): CA 54.773 54.773 56.004 -1.231 RESID 57 (N): CB 37.592 37.592 38.414 -0.822 RESID 57 (N): H 8.376 8.376 8.610 -0.234 RESID 58 (T): N 111.759 111.759 114.392 -2.633 RESID 58 (T): C 174.958 174.958 175.794 -0.836 RESID 58 (T): CA 63.640 63.640 64.938 -1.298 RESID 58 (T): CB 69.069 69.069 69.248 -0.178 RESID 58 (T): H 7.485 7.485 7.774 -0.289 RESID 59 (V): N 120.111 120.111 115.771 4.340 RESID 59 (V): C 175.994 175.994 176.323 -0.329 RESID 59 (V): CA 62.564 62.564 60.323 2.241 RESID 59 (V): CB 30.523 30.523 31.383 -0.860 RESID 59 (V): H 7.304 7.304 7.641 -0.337 RESID 60 (G): N 113.268 113.268 111.031 2.237 RESID 60 (G): C 174.472 174.472 175.226 -0.754 RESID 60 (G): CA 44.892 44.892 47.304 -2.412 RESID 60 (G): H 8.192 8.192 7.501 0.691 RESID 61 (G): N 108.982 108.982 107.944 1.038 RESID 61 (G): C 173.931 173.931 175.348 -1.417 RESID 61 (G): CA 44.891 44.891 45.864 -0.973 RESID 61 (G): H 8.208 8.208 8.275 -0.067 RESID 62 (H): N 119.366 119.366 122.608 -3.242 RESID 62 (H): CA 55.375 55.375 55.739 -0.364 RESID 62 (H): CB 28.338 28.338 28.061 0.277 RESID 62 (H): H 8.250 8.250 7.621 0.629 RESID 63 (Q): N 120.109 120.109 124.977 -4.868 RESID 63 (Q): C 178.616 178.616 176.919 1.697 RESID 63 (Q): CA 60.120 60.120 59.057 1.063 RESID 63 (Q): CB 27.520 27.520 28.044 -0.524 RESID 63 (Q): H 8.314 8.314 7.994 0.320 RESID 64 (A): N 122.074 122.074 122.436 -0.362 RESID 64 (A): C 180.645 180.645 179.011 1.634 RESID 64 (A): CA 54.781 54.781 54.764 0.017 RESID 64 (A): CB 16.830 16.830 17.820 -0.990 RESID 64 (A): H 8.641 8.641 8.654 -0.013 RESID 65 (A): N 122.037 122.037 121.159 0.878 RESID 65 (A): C 179.165 179.165 179.148 0.017 RESID 65 (A): CA 54.300 54.300 54.696 -0.396 RESID 65 (A): CB 17.403 17.403 18.316 -0.913 RESID 65 (A): H 7.947 7.947 8.068 -0.121 RESID 66 (M): N 115.905 115.905 118.690 -2.785 RESID 66 (M): C 179.427 179.427 178.095 1.332 RESID 66 (M): CA 56.210 56.210 58.959 -2.749 RESID 66 (M): CB 29.680 29.680 32.628 -2.948 RESID 66 (M): H 8.328 8.328 8.497 -0.169 RESID 67 (Q): N 120.620 120.620 119.640 0.980 RESID 67 (Q): C 178.381 178.381 178.455 -0.074 RESID 67 (Q): CA 58.494 58.494 59.127 -0.633 RESID 67 (Q): CB 26.902 26.902 28.486 -1.584 RESID 67 (Q): H 8.177 8.177 8.150 0.027 RESID 68 (M): N 119.708 119.708 118.974 0.734 RESID 68 (M): C 179.669 179.669 178.976 0.693 RESID 68 (M): CA 58.422 58.422 57.614 0.808 RESID 68 (M): CB 31.717 31.717 31.955 -0.238 RESID 68 (M): H 7.565 7.565 7.754 -0.189 RESID 69 (L): N 123.233 123.233 120.087 3.146 RESID 69 (L): C 178.454 178.454 178.962 -0.508 RESID 69 (L): CA 58.509 58.509 58.099 0.409 RESID 69 (L): CB 40.712 40.712 41.117 -0.405 RESID 69 (L): H 8.292 8.292 8.482 -0.190 RESID 70 (K): N 119.545 119.545 120.306 -0.761 RESID 70 (K): C 178.891 178.891 178.473 0.418 RESID 70 (K): CA 59.369 59.369 60.423 -1.054 RESID 70 (K): CB 30.800 30.800 32.219 -1.419 RESID 70 (K): H 8.309 8.309 8.369 -0.060 RESID 71 (E): N 119.052 119.052 118.304 0.748 RESID 71 (E): C 179.463 179.463 179.012 0.451 RESID 71 (E): CA 59.085 59.085 59.534 -0.449 RESID 71 (E): CB 28.395 28.395 29.567 -1.172 RESID 71 (E): H 8.167 8.167 7.924 0.243 RESID 72 (T): N 117.959 117.959 117.468 0.491 RESID 72 (T): C 175.916 175.916 176.641 -0.725 RESID 72 (T): CA 66.929 66.929 66.791 0.138 RESID 72 (T): CB 68.245 68.245 68.870 -0.625 RESID 72 (T): H 7.798 7.798 7.741 0.057 RESID 73 (I): N 122.304 122.304 121.483 0.821 RESID 73 (I): C 176.862 176.862 177.232 -0.370 RESID 73 (I): CA 65.578 65.578 64.781 0.797 RESID 73 (I): CB 37.005 37.005 37.958 -0.953 RESID 73 (I): H 8.264 8.264 8.476 -0.212 RESID 74 (N): N 116.969 116.969 118.371 -1.402 RESID 74 (N): C 178.642 178.642 177.538 1.104 RESID 74 (N): CA 55.608 55.608 56.537 -0.929 RESID 74 (N): CB 36.993 36.993 38.219 -1.226 RESID 74 (N): H 8.168 8.168 8.652 -0.484 RESID 75 (E): N 122.119 122.119 120.616 1.503 RESID 75 (E): C 179.549 179.549 178.993 0.556 RESID 75 (E): CA 58.922 58.922 59.350 -0.428 RESID 75 (E): CB 28.408 28.408 29.579 -1.171 RESID 75 (E): H 7.917 7.917 7.883 0.034 RESID 76 (E): N 120.864 120.864 119.241 1.623 RESID 76 (E): C 179.419 179.419 178.414 1.005 RESID 76 (E): CA 57.666 57.666 58.148 -0.482 RESID 76 (E): CB 26.090 26.090 28.209 -2.119 RESID 76 (E): H 8.093 8.093 8.097 -0.004 RESID 77 (A): N 124.313 124.313 121.270 3.043 RESID 77 (A): C 178.886 178.886 179.546 -0.660 RESID 77 (A): CA 54.409 54.409 54.854 -0.445 RESID 77 (A): CB 16.646 16.646 17.933 -1.286 RESID 77 (A): H 8.252 8.252 7.881 0.371 RESID 78 (A): N 119.677 119.677 120.590 -0.913 RESID 78 (A): C 181.363 181.363 179.973 1.390 RESID 78 (A): CA 54.216 54.216 54.971 -0.755 RESID 78 (A): CB 16.780 16.780 18.237 -1.457 RESID 78 (A): H 7.448 7.448 7.726 -0.278 RESID 79 (E): N 121.439 121.439 119.007 2.432 RESID 79 (E): C 178.435 178.435 178.501 -0.066 RESID 79 (E): CA 58.108 58.108 58.950 -0.842 RESID 79 (E): CB 28.086 28.086 29.615 -1.529 RESID 79 (E): H 7.703 7.703 7.619 0.084 RESID 80 (W): N 121.542 121.542 122.421 -0.879 RESID 80 (W): C 179.638 179.638 177.940 1.698 RESID 80 (W): CA 61.332 61.332 60.445 0.887 RESID 80 (W): CB 28.839 28.839 29.788 -0.949 RESID 80 (W): H 8.403 8.403 8.726 -0.323 RESID 81 (D): N 120.032 120.032 119.406 0.626 RESID 81 (D): C 178.560 178.560 178.367 0.193 RESID 81 (D): CA 57.136 57.136 56.902 0.234 RESID 81 (D): CB 38.998 38.998 40.462 -1.464 RESID 81 (D): H 8.160 8.160 8.160 0.000 RESID 82 (R): N 121.010 121.010 118.709 2.301 RESID 82 (R): C 178.218 178.218 178.473 -0.255 RESID 82 (R): CA 58.773 58.773 57.983 0.790 RESID 82 (R): CB 29.634 29.634 30.042 -0.408 RESID 82 (R): H 7.773 7.773 7.376 0.397 RESID 83 (L): N 117.073 117.073 118.793 -1.720 RESID 83 (L): C 176.303 176.303 176.370 -0.067 RESID 83 (L): CA 54.728 54.728 56.217 -1.489 RESID 83 (L): CB 41.595 41.595 42.741 -1.146 RESID 83 (L): H 7.524 7.524 7.793 -0.269 RESID 84 (H): N 117.332 117.332 116.307 1.025 RESID 84 (H): CA 52.667 52.667 52.754 -0.087 RESID 84 (H): CB 26.492 26.492 28.581 -2.088 RESID 84 (H): H 7.605 7.605 7.879 -0.274 RESID 85 (P): C 177.121 177.121 176.501 0.620 RESID 85 (P): CA 62.693 62.693 62.264 0.429 RESID 85 (P): CB 30.970 30.970 32.291 -1.321 RESID 86 (V): N 121.026 121.026 120.985 0.041 RESID 86 (V): C 176.285 176.285 175.021 1.264 RESID 86 (V): CA 61.702 61.702 62.712 -1.010 RESID 86 (V): CB 31.980 31.980 32.082 -0.102 RESID 86 (V): H 8.128 8.128 8.302 -0.174 RESID 87 (H): N 125.331 125.331 125.460 -0.129 RESID 87 (H): CA 55.413 55.413 55.501 -0.088 RESID 87 (H): CB 29.192 29.192 31.090 -1.898 RESID 87 (H): H 8.764 8.764 8.489 0.275 RESID 88 (A): N 127.669 127.669 128.737 -1.068 RESID 88 (A): C 177.486 177.486 177.864 -0.378 RESID 88 (A): CA 51.838 51.838 52.570 -0.732 RESID 88 (A): CB 18.382 18.382 19.544 -1.163 RESID 88 (A): H 8.390 8.390 8.419 -0.029 RESID 89 (G): N 109.329 109.329 109.391 -0.062 RESID 89 (G): C 171.236 171.236 173.066 -1.830 RESID 89 (G): CA 43.948 43.948 44.033 -0.085 RESID 89 (G): H 7.941 7.941 8.263 -0.322 RESID 90 (P): C 176.958 176.958 176.322 0.636 RESID 90 (P): CA 62.511 62.511 62.436 0.075 RESID 90 (P): CB 31.228 31.228 32.406 -1.178 RESID 91 (I): N 122.182 122.182 121.494 0.688 RESID 91 (I): C 175.783 175.783 176.274 -0.491 RESID 91 (I): CA 59.715 59.715 58.895 0.820 RESID 91 (I): CB 37.690 37.690 37.551 0.139 RESID 91 (I): H 8.241 8.241 8.132 0.109 RESID 92 (A): N 130.752 130.752 130.474 0.278 RESID 92 (A): C 175.049 175.049 176.827 -1.778 RESID 92 (A): CA 50.053 50.053 51.109 -1.056 RESID 92 (A): CB 17.025 17.025 18.557 -1.532 RESID 92 (A): H 8.263 8.263 8.825 -0.562 RESID 93 (P): C 178.175 178.175 177.222 0.953 RESID 93 (P): CA 63.531 63.531 64.600 -1.069 RESID 93 (P): CB 30.598 30.598 31.832 -1.234 RESID 94 (G): N 112.274 112.274 104.145 8.129 RESID 94 (G): C 174.269 174.269 173.554 0.715 RESID 94 (G): CA 44.950 44.950 44.838 0.112 RESID 94 (G): H 8.613 8.613 8.197 0.416 RESID 95 (Q): N 120.049 120.049 118.914 1.135 RESID 95 (Q): C 175.195 175.195 174.722 0.473 RESID 95 (Q): CA 54.181 54.181 54.653 -0.471 RESID 95 (Q): CB 28.964 28.964 31.741 -2.777 RESID 95 (Q): H 7.788 7.788 7.865 -0.077 RESID 96 (M): N 121.542 121.542 119.721 1.821 RESID 96 (M): C 176.075 176.075 176.001 0.074 RESID 96 (M): CA 54.302 54.302 53.864 0.438 RESID 96 (M): CB 33.487 33.487 34.308 -0.821 RESID 96 (M): H 8.414 8.414 8.410 0.004 RESID 97 (R): N 123.895 123.895 122.385 1.510 RESID 97 (R): C 174.886 174.886 175.960 -1.074 RESID 97 (R): CA 54.851 54.851 56.071 -1.220 RESID 97 (R): CB 29.102 29.102 30.763 -1.661 RESID 97 (R): H 8.668 8.668 8.497 0.171 RESID 98 (E): N 123.454 123.454 122.753 0.701 RESID 98 (E): C 174.698 174.698 175.400 -0.702 RESID 98 (E): CA 53.934 53.934 54.591 -0.657 RESID 98 (E): CB 28.870 28.870 29.650 -0.780 RESID 98 (E): H 8.640 8.640 8.764 -0.124 RESID 99 (P): C 177.310 177.310 176.250 1.060 RESID 99 (P): CA 62.255 62.255 61.976 0.279 RESID 100 (R): N 122.249 122.249 121.536 0.713 RESID 100 (R): C 178.541 178.541 178.234 0.307 RESID 100 (R): CA 52.791 52.791 54.950 -2.159 RESID 100 (R): CB 29.651 29.651 32.608 -2.957 RESID 100 (R): H 9.705 9.705 8.404 1.301 RESID 101 (G): N 117.171 117.171 108.346 8.825 RESID 101 (G): C 176.082 176.082 175.896 0.186 RESID 101 (G): CA 47.978 47.978 47.740 0.238 RESID 101 (G): H 11.576 11.576 9.351 2.225 RESID 102 (S): N 115.107 115.107 115.156 -0.049 RESID 102 (S): C 176.928 176.928 176.351 0.577 RESID 102 (S): CA 60.505 60.505 60.637 -0.132 RESID 102 (S): CB 61.273 61.273 62.172 -0.899 RESID 102 (S): H 9.200 9.200 8.365 0.835 RESID 103 (D): N 123.327 123.327 123.269 0.058 RESID 103 (D): C 179.792 179.792 177.971 1.821 RESID 103 (D): CA 56.436 56.436 57.110 -0.674 RESID 103 (D): CB 40.660 40.660 40.424 0.236 RESID 103 (D): H 7.313 7.313 7.376 -0.063 RESID 104 (I): N 126.089 126.089 118.982 7.107 RESID 104 (I): C 172.708 172.708 176.513 -3.805 RESID 104 (I): CA 65.268 65.268 64.008 1.260 RESID 104 (I): CB 35.733 35.733 37.426 -1.694 RESID 104 (I): H 7.376 7.376 7.430 -0.054 RESID 105 (A): N 112.574 112.574 118.240 -5.666 RESID 105 (A): C 177.245 177.245 177.568 -0.323 RESID 105 (A): CA 50.158 50.158 51.624 -1.466 RESID 105 (A): CB 17.583 17.583 19.122 -1.539 RESID 105 (A): H 6.905 6.905 7.541 -0.636 RESID 106 (G): N 102.545 102.545 106.863 -4.318 RESID 106 (G): C 173.806 173.806 175.567 -1.761 RESID 106 (G): CA 44.935 44.935 45.740 -0.805 RESID 106 (G): H 6.901 6.901 7.260 -0.359 RESID 107 (T): N 113.545 113.545 115.447 -1.902 RESID 107 (T): C 176.994 176.994 175.849 1.145 RESID 107 (T): CA 63.491 63.491 64.921 -1.429 RESID 107 (T): CB 68.163 68.163 69.010 -0.847 RESID 107 (T): H 8.167 8.167 7.950 0.217 RESID 108 (T): N 106.587 106.587 111.909 -5.322 RESID 108 (T): C 173.286 173.286 174.288 -1.002 RESID 108 (T): CA 60.644 60.644 61.634 -0.990 RESID 108 (T): CB 68.841 68.841 69.731 -0.890 RESID 108 (T): H 7.078 7.078 7.568 -0.490 RESID 109 (S): N 112.545 112.545 116.804 -4.259 RESID 109 (S): C 174.072 174.072 173.347 0.725 RESID 109 (S): CA 53.759 53.759 57.734 -3.975 RESID 109 (S): CB 65.925 65.925 66.028 -0.103 RESID 109 (S): H 7.063 7.063 8.021 -0.958 RESID 110 (T): N 113.000 113.000 116.605 -3.605 RESID 110 (T): C 175.876 175.876 175.478 0.398 RESID 110 (T): CA 59.109 59.109 61.304 -2.195 RESID 110 (T): CB 70.769 70.769 70.189 0.580 RESID 110 (T): H 8.787 8.787 8.309 0.478 RESID 111 (L): N 122.955 122.955 125.323 -2.368 RESID 111 (L): C 178.190 178.190 178.418 -0.228 RESID 111 (L): CA 57.509 57.509 58.352 -0.844 RESID 111 (L): CB 39.984 39.984 41.520 -1.536 RESID 111 (L): H 8.744 8.744 8.546 0.198 RESID 112 (Q): N 116.038 116.038 119.255 -3.217 RESID 112 (Q): C 179.694 179.694 177.750 1.944 RESID 112 (Q): CA 59.104 59.104 59.398 -0.294 RESID 112 (Q): CB 26.831 26.831 27.579 -0.748 RESID 112 (Q): H 8.087 8.087 8.822 -0.735 RESID 113 (E): N 121.141 121.141 117.907 3.234 RESID 113 (E): C 177.739 177.739 179.119 -1.380 RESID 113 (E): CA 58.363 58.363 59.478 -1.115 RESID 113 (E): CB 28.268 28.268 28.718 -0.450 RESID 113 (E): H 7.597 7.597 8.534 -0.937 RESID 114 (Q): N 118.191 118.191 119.474 -1.283 RESID 114 (Q): C 178.242 178.242 178.609 -0.367 RESID 114 (Q): CA 59.584 59.584 59.332 0.252 RESID 114 (Q): CB 26.944 26.944 28.840 -1.896 RESID 114 (Q): H 7.939 7.939 8.228 -0.289 RESID 115 (I): N 118.450 118.450 119.782 -1.332 RESID 115 (I): C 179.560 179.560 178.573 0.987 RESID 115 (I): CA 65.128 65.128 63.758 1.370 RESID 115 (I): CB 37.374 37.374 36.807 0.567 RESID 115 (I): H 8.568 8.568 8.629 -0.061 RESID 116 (G): N 111.333 111.333 108.277 3.056 RESID 116 (G): C 176.068 176.068 175.735 0.333 RESID 116 (G): CA 46.753 46.753 46.895 -0.142 RESID 116 (G): H 8.096 8.096 8.181 -0.085 RESID 117 (W): N 121.898 121.898 120.785 1.113 RESID 117 (W): C 178.922 178.922 178.386 0.536 RESID 117 (W): CA 61.621 61.621 58.612 3.009 RESID 117 (W): CB 26.857 26.857 29.671 -2.814 RESID 117 (W): H 8.209 8.209 7.734 0.475 RESID 118 (M): N 116.542 116.542 118.016 -1.474 RESID 118 (M): C 177.388 177.388 177.107 0.281 RESID 118 (M): CA 59.236 59.236 58.675 0.561 RESID 118 (M): CB 33.926 33.926 32.229 1.697 RESID 118 (M): H 8.444 8.444 8.310 0.134 RESID 119 (T): N 105.059 105.059 111.425 -6.366 RESID 119 (T): C 173.698 173.698 174.156 -0.458 RESID 119 (T): CA 60.733 60.733 62.399 -1.666 RESID 119 (T): CB 69.513 69.513 69.254 0.259 RESID 119 (T): H 7.846 7.846 7.836 0.010 RESID 120 (H): N 123.771 123.771 122.444 1.327 RESID 120 (H): CA 56.833 56.833 56.122 0.711 RESID 120 (H): CB 28.064 28.064 31.585 -3.521 RESID 120 (H): H 7.164 7.164 7.604 -0.440 RESID 121 (N): N 119.903 119.903 120.516 -0.613 RESID 121 (N): C 172.676 172.676 173.430 -0.754 RESID 121 (N): CA 48.856 48.856 51.366 -2.510 RESID 121 (N): CB 39.097 39.097 39.291 -0.194 RESID 121 (N): H 7.343 7.343 7.315 0.028 RESID 123 (P): C 177.534 177.534 176.062 1.472 RESID 123 (P): CA 63.741 63.741 63.336 0.405 RESID 123 (P): CB 31.775 31.775 32.262 -0.487 RESID 124 (I): N 122.849 122.849 121.982 0.867 RESID 124 (I): C 176.283 176.283 174.811 1.472 RESID 124 (I): CA 58.730 58.730 57.192 1.538 RESID 124 (I): CB 37.233 37.233 37.908 -0.675 RESID 124 (I): H 8.169 8.169 8.638 -0.469 RESID 125 (P): C 176.868 176.868 177.123 -0.255 RESID 125 (P): CA 62.385 62.385 62.033 0.352 RESID 125 (P): CB 27.782 27.782 29.816 -2.034 RESID 126 (V): N 116.294 116.294 120.106 -3.812 RESID 126 (V): C 176.590 176.590 177.249 -0.659 RESID 126 (V): CA 65.363 65.363 65.278 0.085 RESID 126 (V): CB 29.835 29.835 30.919 -1.085 RESID 126 (V): H 8.970 8.970 7.914 1.056 RESID 127 (G): N 106.447 106.447 108.027 -1.580 RESID 127 (G): C 174.703 174.703 175.711 -1.008 RESID 127 (G): CA 46.749 46.749 47.241 -0.492 RESID 127 (G): H 7.652 7.652 8.344 -0.692 RESID 128 (E): N 121.623 121.623 122.084 -0.461 RESID 128 (E): C 179.564 179.564 178.681 0.883 RESID 128 (E): CA 57.803 57.803 59.079 -1.276 RESID 128 (E): CB 28.431 28.431 29.316 -0.885 RESID 128 (E): H 7.487 7.487 7.520 -0.033 RESID 129 (I): N 121.512 121.512 119.811 1.701 RESID 129 (I): C 176.160 176.160 177.652 -1.492 RESID 129 (I): CA 64.812 64.812 63.698 1.114 RESID 129 (I): CB 37.048 37.048 36.385 0.663 RESID 129 (I): H 7.989 7.989 8.029 -0.040 RESID 130 (Y): N 117.173 117.173 120.101 -2.928 RESID 130 (Y): C 178.253 178.253 177.336 0.917 RESID 130 (Y): CA 55.781 55.781 60.267 -4.486 RESID 130 (Y): CB 35.821 35.821 37.775 -1.954 RESID 130 (Y): H 7.165 7.165 7.708 -0.543 RESID 131 (K): N 116.783 116.783 119.487 -2.704 RESID 131 (K): C 177.704 177.704 178.594 -0.890 RESID 131 (K): CA 59.987 59.987 59.774 0.213 RESID 131 (K): CB 31.065 31.065 32.166 -1.101 RESID 131 (K): H 7.893 7.893 7.822 0.071 RESID 132 (R): N 118.109 118.109 119.843 -1.734 RESID 132 (R): C 179.163 179.163 178.607 0.556 RESID 132 (R): CA 59.443 59.443 59.809 -0.366 RESID 132 (R): CB 28.311 28.311 30.028 -1.717 RESID 132 (R): H 7.444 7.444 7.789 -0.345 RESID 133 (W): N 122.208 122.208 118.542 3.666 RESID 133 (W): C 178.412 178.412 178.934 -0.522 RESID 133 (W): CA 57.982 57.982 58.857 -0.875 RESID 133 (W): CB 28.473 28.473 28.586 -0.113 RESID 133 (W): H 7.848 7.848 7.548 0.300 RESID 134 (I): N 119.377 119.377 120.018 -0.641 RESID 134 (I): C 178.229 178.229 178.269 -0.040 RESID 134 (I): CA 64.967 64.967 65.793 -0.827 RESID 134 (I): CB 36.899 36.899 37.460 -0.561 RESID 134 (I): H 8.366 8.366 7.919 0.447 RESID 135 (I): N 121.583 121.583 120.017 1.566 RESID 135 (I): C 178.458 178.458 178.092 0.366 RESID 135 (I): CA 65.759 65.759 65.371 0.388 RESID 135 (I): CB 36.560 36.560 37.691 -1.131 RESID 135 (I): H 8.721 8.721 8.125 0.596 RESID 136 (L): N 122.910 122.910 120.923 1.987 RESID 136 (L): C 180.667 180.667 178.851 1.816 RESID 136 (L): CA 58.390 58.390 58.016 0.374 RESID 136 (L): CB 40.278 40.278 41.361 -1.083 RESID 136 (L): H 8.195 8.195 8.220 -0.025 RESID 137 (G): N 108.295 108.295 106.772 1.523 RESID 137 (G): C 175.559 175.559 176.160 -0.601 RESID 137 (G): CA 47.061 47.061 47.169 -0.108 RESID 137 (G): H 8.105 8.105 7.999 0.106 RESID 138 (L): N 123.082 123.082 122.592 0.490 RESID 138 (L): C 178.850 178.850 178.713 0.137 RESID 138 (L): CA 57.568 57.568 57.790 -0.222 RESID 138 (L): CB 40.986 40.986 41.583 -0.597 RESID 138 (L): H 9.333 9.333 8.352 0.981 RESID 139 (N): N 117.938 117.938 117.427 0.511 RESID 139 (N): C 177.742 177.742 177.328 0.414 RESID 139 (N): CA 56.583 56.583 56.367 0.216 RESID 139 (N): CB 38.574 38.574 38.243 0.331 RESID 139 (N): H 8.607 8.607 8.333 0.274 RESID 140 (K): N 119.634 119.634 120.490 -0.856 RESID 140 (K): C 178.941 178.941 179.076 -0.135 RESID 140 (K): CA 59.532 59.532 59.410 0.122 RESID 140 (K): CB 31.590 31.590 32.363 -0.773 RESID 140 (K): H 7.489 7.489 7.556 -0.067 RESID 141 (I): N 120.495 120.495 120.122 0.373 RESID 141 (I): C 178.242 178.242 177.954 0.288 RESID 141 (I): CA 64.715 64.715 65.389 -0.674 RESID 141 (I): CB 37.361 37.361 38.093 -0.732 RESID 141 (I): H 7.820 7.820 7.986 -0.166 RESID 142 (V): N 118.963 118.963 118.547 0.416 RESID 142 (V): C 178.837 178.837 177.096 1.741 RESID 142 (V): CA 65.102 65.102 65.639 -0.537 RESID 142 (V): CB 30.802 30.802 31.090 -0.288 RESID 142 (V): H 8.420 8.420 8.276 0.144 RESID 143 (R): N 118.110 118.110 119.029 -0.919 RESID 143 (R): C 177.905 177.905 178.277 -0.372 RESID 143 (R): CA 58.020 58.020 58.560 -0.540 RESID 143 (R): CB 29.103 29.103 30.137 -1.034 RESID 143 (R): H 7.513 7.513 7.999 -0.486 RESID 144 (M): N 118.063 118.063 116.884 1.179 RESID 144 (M): CA 57.002 57.002 57.897 -0.895 RESID 144 (M): CB 31.937 31.937 33.176 -1.239 RESID 144 (M): H 7.708 7.708 7.569 0.139 RESID 150 (I): C 175.950 175.950 177.319 -1.369 RESID 150 (I): CA 54.937 54.937 61.672 -6.736 RESID 151 (L): N 121.739 121.739 121.984 -0.245 RESID 151 (L): C 179.081 179.081 177.477 1.604 RESID 151 (L): CA 57.887 57.887 57.112 0.775 RESID 151 (L): CB 40.276 40.276 42.343 -2.067 RESID 151 (L): H 8.088 8.088 7.696 0.392 RESID 152 (D): N 116.919 116.919 117.556 -0.637 RESID 152 (D): CA 54.733 54.733 53.571 1.162 RESID 152 (D): CB 37.577 37.577 41.467 -3.890 RESID 152 (D): H 8.280 8.280 7.883 0.397 RESID 154 (R): C 175.767 175.767 175.578 0.189 RESID 154 (R): CA 53.765 53.765 53.856 -0.091 RESID 154 (R): CB 31.828 31.828 32.502 -0.674 RESID 155 (Q): N 127.597 127.597 125.176 2.421 RESID 155 (Q): C 177.138 177.138 176.192 0.946 RESID 155 (Q): CA 55.402 55.402 55.902 -0.500 RESID 155 (Q): CB 26.369 26.369 28.983 -2.614 RESID 155 (Q): H 7.702 7.702 7.629 0.073 RESID 156 (G): N 116.971 116.971 113.547 3.424 RESID 156 (G): C 173.487 173.487 174.853 -1.366 RESID 156 (G): CA 44.620 44.620 43.358 1.262 RESID 156 (G): H 9.766 9.766 8.943 0.823 RESID 157 (P): C 177.024 177.024 177.068 -0.044 RESID 157 (P): CA 65.236 65.236 64.654 0.582 RESID 158 (K): N 115.398 115.398 114.998 0.400 RESID 158 (K): C 175.647 175.647 175.844 -0.197 RESID 158 (K): CA 53.552 53.552 54.975 -1.423 RESID 158 (K): CB 31.288 31.288 32.519 -1.231 RESID 158 (K): H 8.449 8.449 8.053 0.396 RESID 159 (E): N 126.015 126.015 123.223 2.792 RESID 159 (E): C 174.613 174.613 174.849 -0.236 RESID 159 (E): CA 53.094 53.094 53.538 -0.444 RESID 159 (E): CB 30.960 30.960 30.341 0.619 RESID 159 (E): H 6.965 6.965 7.577 -0.612 RESID 160 (P): C 177.549 177.549 176.969 0.580 RESID 160 (P): CA 62.981 62.981 63.217 -0.236 RESID 160 (P): CB 31.569 31.569 32.136 -0.567 RESID 161 (F): N 128.330 128.330 124.870 3.460 RESID 161 (F): C 176.802 176.802 176.898 -0.096 RESID 161 (F): CA 62.509 62.509 62.386 0.123 RESID 161 (F): CB 38.425 38.425 39.755 -1.330 RESID 161 (F): H 9.365 9.365 9.162 0.203 RESID 162 (R): N 115.935 115.935 117.454 -1.519 RESID 162 (R): C 177.306 177.306 177.839 -0.533 RESID 162 (R): CA 59.309 59.309 59.129 0.180 RESID 162 (R): CB 28.973 28.973 29.030 -0.057 RESID 162 (R): H 8.955 8.955 8.277 0.678 RESID 163 (D): N 119.341 119.341 120.236 -0.895 RESID 163 (D): C 178.200 178.200 177.724 0.476 RESID 163 (D): CA 56.673 56.673 56.578 0.095 RESID 163 (D): CB 39.404 39.404 40.828 -1.424 RESID 163 (D): H 6.915 6.915 7.716 -0.801 RESID 164 (Y): N 124.517 124.517 121.818 2.699 RESID 164 (Y): C 176.010 176.010 177.597 -1.587 RESID 164 (Y): CA 59.022 59.022 60.879 -1.857 RESID 164 (Y): CB 37.334 37.334 38.199 -0.865 RESID 164 (Y): H 7.449 7.449 7.605 -0.156 RESID 165 (V): N 120.308 120.308 118.849 1.459 RESID 165 (V): C 177.809 177.809 177.751 0.058 RESID 165 (V): CA 66.119 66.119 66.860 -0.741 RESID 165 (V): CB 30.516 30.516 31.106 -0.590 RESID 165 (V): H 8.233 8.233 7.999 0.234 RESID 166 (D): N 118.556 118.556 119.168 -0.612 RESID 166 (D): C 178.967 178.967 178.634 0.333 RESID 166 (D): CA 57.397 57.397 57.432 -0.035 RESID 166 (D): CB 40.402 40.402 40.609 -0.207 RESID 166 (D): H 7.477 7.477 7.766 -0.289 RESID 167 (R): N 119.305 119.305 119.153 0.152 RESID 167 (R): C 179.130 179.130 178.739 0.391 RESID 167 (R): CA 59.632 59.632 59.301 0.331 RESID 167 (R): CB 29.301 29.301 30.215 -0.914 RESID 167 (R): H 7.763 7.763 7.862 -0.099 RESID 168 (F): N 124.615 124.615 121.932 2.683 RESID 168 (F): CA 61.879 61.879 61.174 0.705 RESID 168 (F): H 8.964 8.964 8.615 0.349 RESID 193 (N): C 175.073 175.073 173.889 1.184 RESID 193 (N): CA 52.412 52.412 53.194 -0.782 RESID 193 (N): CB 37.527 37.527 39.289 -1.762 RESID 194 (A): N 124.930 124.930 122.288 2.642 RESID 194 (A): C 175.707 175.707 176.875 -1.168 RESID 194 (A): CA 51.299 51.299 51.858 -0.559 RESID 194 (A): CB 17.885 17.885 19.599 -1.714 RESID 194 (A): H 7.170 7.170 7.423 -0.253 RESID 195 (N): N 119.594 119.594 119.786 -0.192 RESID 195 (N): C 172.979 172.979 175.351 -2.372 RESID 195 (N): CA 50.967 50.967 52.260 -1.293 RESID 195 (N): CB 34.808 34.808 37.729 -2.921 RESID 195 (N): H 8.983 8.983 8.479 0.504 RESID 196 (P): C 178.957 178.957 178.177 0.780 RESID 196 (P): CA 66.313 66.313 66.013 0.300 RESID 196 (P): CB 31.188 31.188 31.792 -0.604 RESID 197 (D): N 115.874 115.874 117.259 -1.385 RESID 197 (D): C 179.114 179.114 178.083 1.031 RESID 197 (D): CA 56.882 56.882 56.562 0.320 RESID 197 (D): CB 40.320 40.320 40.616 -0.296 RESID 197 (D): H 7.625 7.625 9.383 -1.758 RESID 198 (C): N 116.924 116.924 119.208 -2.284 RESID 198 (C): C 176.465 176.465 176.084 0.381 RESID 198 (C): CA 63.169 63.169 61.725 1.444 RESID 198 (C): CB 27.167 27.167 28.326 -1.159 RESID 198 (C): H 8.464 8.464 7.794 0.670 RESID 199 (K): N 122.133 122.133 120.674 1.459 RESID 199 (K): C 178.115 178.115 178.486 -0.371 RESID 199 (K): CA 60.964 60.964 60.055 0.909 RESID 199 (K): CB 31.361 31.361 32.194 -0.833 RESID 199 (K): H 9.412 9.412 8.458 0.954 RESID 200 (T): N 113.262 113.262 114.969 -1.707 RESID 200 (T): C 176.415 176.415 176.563 -0.148 RESID 200 (T): CA 66.219 66.219 66.474 -0.255 RESID 200 (T): CB 68.297 68.297 68.608 -0.311 RESID 200 (T): H 7.494 7.494 7.561 -0.067 RESID 201 (I): N 122.732 122.732 120.829 1.903 RESID 201 (I): C 178.415 178.415 178.251 0.164 RESID 201 (I): CA 63.967 63.967 64.147 -0.180 RESID 201 (I): CB 37.242 37.242 37.844 -0.602 RESID 201 (I): H 6.728 6.728 7.098 -0.370 RESID 202 (L): N 119.251 119.251 120.348 -1.097 RESID 202 (L): C 180.658 180.658 178.931 1.727 RESID 202 (L): CA 57.064 57.064 57.701 -0.637 RESID 202 (L): CB 40.987 40.987 41.416 -0.429 RESID 202 (L): H 8.385 8.385 8.465 -0.080 RESID 203 (K): N 119.240 119.240 118.607 0.633 RESID 203 (K): C 178.347 178.347 177.092 1.255 RESID 203 (K): CA 58.297 58.297 57.960 0.337 RESID 203 (K): CB 30.704 30.704 32.532 -1.828 RESID 203 (K): H 8.395 8.395 8.466 -0.071 RESID 204 (A): N 120.584 120.584 121.095 -0.511 RESID 204 (A): C 178.811 178.811 177.585 1.226 RESID 204 (A): CA 52.939 52.939 51.773 1.166 RESID 204 (A): CB 17.462 17.462 19.314 -1.852 RESID 204 (A): H 7.115 7.115 7.422 -0.307 RESID 205 (L): N 118.684 118.684 120.097 -1.413 RESID 205 (L): C 178.468 178.468 177.809 0.659 RESID 205 (L): CA 55.890 55.890 54.045 1.845 RESID 205 (L): CB 41.404 41.404 42.783 -1.379 RESID 205 (L): H 7.352 7.352 7.185 0.167 RESID 206 (G): N 104.984 104.984 107.544 -2.560 RESID 206 (G): C 171.732 171.732 174.625 -2.893 RESID 206 (G): CA 43.912 43.912 44.180 -0.268 RESID 206 (G): H 7.381 7.381 8.409 -1.028 RESID 207 (P): C 178.227 178.227 177.670 0.557 RESID 207 (P): CA 63.017 63.017 63.824 -0.807 RESID 207 (P): CB 30.945 30.945 32.036 -1.091 RESID 208 (G): N 110.320 110.320 106.526 3.794 RESID 208 (G): C 174.622 174.622 173.532 1.090 RESID 208 (G): CA 44.911 44.911 44.432 0.478 RESID 208 (G): H 8.686 8.686 8.295 0.391 RESID 209 (A): N 123.707 123.707 125.897 -2.190 RESID 209 (A): C 177.737 177.737 177.655 0.082 RESID 209 (A): CA 52.003 52.003 52.296 -0.293 RESID 209 (A): CB 18.744 18.744 19.383 -0.639 RESID 209 (A): H 7.150 7.150 7.816 -0.666 RESID 210 (T): N 113.619 113.619 115.421 -1.802 RESID 210 (T): C 175.876 175.876 176.039 -0.163 RESID 210 (T): CA 60.024 60.024 60.587 -0.563 RESID 210 (T): CB 70.901 70.901 70.674 0.227 RESID 210 (T): H 8.527 8.527 8.147 0.380 RESID 211 (L): N 122.955 122.955 125.470 -2.515 RESID 211 (L): C 179.156 179.156 178.441 0.715 RESID 211 (L): CA 57.708 57.708 58.006 -0.298 RESID 211 (L): CB 40.105 40.105 41.483 -1.378 RESID 211 (L): H 8.744 8.744 8.813 -0.069 RESID 212 (E): N 117.895 117.895 117.528 0.367 RESID 212 (E): C 179.562 179.562 178.977 0.585 RESID 212 (E): CA 59.890 59.890 60.007 -0.117 RESID 212 (E): CB 28.175 28.175 29.066 -0.891 RESID 212 (E): H 8.475 8.475 8.766 -0.291 RESID 213 (E): N 120.952 120.952 120.477 0.475 RESID 213 (E): C 180.145 180.145 178.912 1.233 RESID 213 (E): CA 58.972 58.972 59.212 -0.240 RESID 213 (E): CB 28.702 28.702 29.491 -0.790 RESID 213 (E): H 7.697 7.697 7.553 0.144 RESID 214 (M): N 120.336 120.336 118.895 1.441 RESID 214 (M): C 177.479 177.479 178.464 -0.985 RESID 214 (M): CA 59.799 59.799 59.696 0.103 RESID 214 (M): CB 32.189 32.189 32.646 -0.457 RESID 214 (M): H 8.425 8.425 8.367 0.058 RESID 215 (M): N 117.288 117.288 119.418 -2.130 RESID 215 (M): C 179.727 179.727 178.099 1.628 RESID 215 (M): CA 58.940 58.940 59.680 -0.740 RESID 215 (M): CB 31.779 31.779 32.783 -1.004 RESID 215 (M): H 8.724 8.724 8.413 0.311 RESID 216 (T): N 117.071 117.071 115.337 1.734 RESID 216 (T): C 176.723 176.723 177.246 -0.523 RESID 216 (T): CA 66.075 66.075 66.646 -0.571 RESID 216 (T): CB 68.086 68.086 68.667 -0.581 RESID 216 (T): H 8.249 8.249 7.960 0.289 RESID 217 (A): N 123.326 123.326 124.621 -1.295 RESID 217 (A): C 179.598 179.598 178.580 1.018 RESID 217 (A): CA 54.428 54.428 54.430 -0.002 RESID 217 (A): CB 18.026 18.026 18.569 -0.543 RESID 217 (A): H 7.888 7.888 8.194 -0.306 RESID 218 (C): N 111.345 111.345 116.350 -5.005 RESID 218 (C): C 175.569 175.569 173.949 1.620 RESID 218 (C): CA 59.945 59.945 58.328 1.617 RESID 218 (C): CB 27.627 27.627 28.312 -0.685 RESID 218 (C): H 7.323 7.323 7.677 -0.354 RESID 219 (Q): N 122.489 122.489 121.335 1.154 RESID 219 (Q): C 176.515 176.515 176.300 0.215 RESID 219 (Q): CA 57.867 57.867 57.277 0.590 RESID 219 (Q): CB 27.685 27.685 28.934 -1.249 RESID 219 (Q): H 7.449 7.449 7.400 0.049 RESID 220 (G): N 109.961 109.961 113.999 -4.038 RESID 220 (G): C 174.537 174.537 174.073 0.464 RESID 220 (G): CA 44.908 44.908 45.466 -0.558 RESID 220 (G): H 8.537 8.537 8.707 -0.170 N HA C CA CB H RESID 3 (V): -3.409 ----- -0.154 -1.728 -1.978 -0.153 RESID 4 (Q): 0.421 ----- 1.253 -0.003 -0.907 -0.223 RESID 5 (N): 1.606 ----- -0.431 -2.708 -1.409 -0.050 RESID 6 (L): -4.399 ----- 0.422 0.001 -0.411 -0.589 RESID 7 (Q): -0.804 ----- -0.213 0.062 -0.852 -0.512 RESID 8 (G): 2.005 ----- 0.209 -0.189 ----- 0.482 RESID 9 (Q): 1.287 ----- -0.440 -1.166 -0.420 -0.184 RESID 10 (M): -1.356 ----- -0.610 -0.216 -0.591 -0.210 RESID 11 (V): 4.479 ----- 0.306 0.808 -1.002 0.189 RESID 12 (H): -0.562 ----- ----- 1.049 1.106 0.014 RESID 13 (Q): -1.016 ----- 0.105 -0.366 0.695 0.153 RESID 14 (A): -2.762 ----- 0.139 -0.477 -1.546 0.003 RESID 15 (I): -1.126 ----- -2.010 0.000 -0.610 -0.304 RESID 16 (S): 1.291 ----- 0.019 -1.298 -0.385 0.004 RESID 17 (P): ----- ----- 0.695 -0.363 -0.618 ----- RESID 18 (R): 0.636 ----- 0.671 0.275 -0.342 -0.559 RESID 19 (T): 1.315 ----- -0.882 -0.925 -0.848 -0.157 RESID 20 (L): -0.514 ----- -0.797 -0.686 -1.349 -0.567 RESID 21 (N): -1.301 ----- -0.090 -0.860 -0.561 0.193 RESID 22 (A): -1.276 ----- ----- -0.631 -0.702 -0.352 RESID 23 (W): ----- ----- -2.189 -2.100 ----- ----- RESID 24 (V): -0.060 ----- 0.221 0.147 -0.512 0.082 RESID 25 (K): -3.154 ----- -0.307 -1.028 -1.544 0.155 RESID 26 (V): ----- ----- -0.344 -1.161 ----- ----- RESID 27 (V): 1.278 ----- 1.083 -0.796 ----- -0.085 RESID 28 (E): 1.216 ----- -0.961 -0.469 -0.385 0.595 RESID 29 (E): -1.724 ----- -0.048 0.495 -0.220 -0.078 RESID 30 (K): -3.904 ----- 1.206 0.906 1.200 0.040 RESID 31 (A): 0.500 ----- -2.788 -1.694 -1.969 0.545 RESID 32 (F): -3.395 ----- 0.205 1.731 -1.274 -0.901 RESID 33 (S): -4.184 ----- -0.856 -1.442 -0.473 -0.442 RESID 34 (P): ----- ----- 0.319 0.408 -0.865 ----- RESID 35 (E): -0.663 ----- -1.456 -0.662 0.227 -0.352 RESID 36 (V): -2.671 ----- -0.908 -1.409 -0.865 0.240 RESID 37 (I): -0.854 ----- 0.414 0.187 -1.466 -0.077 RESID 38 (P): ----- ----- 1.154 -0.998 -1.935 ----- RESID 39 (M): -0.242 ----- -0.997 0.321 -0.547 -0.504 RESID 40 (F): 0.033 ----- 1.482 -0.211 -1.242 -0.195 RESID 41 (S): -0.395 ----- -0.736 1.019 ----- 0.196 RESID 42 (A): -2.659 ----- 0.297 -0.183 -1.412 0.127 RESID 43 (L): ----- ----- -1.079 -0.835 ----- ----- RESID 44 (S): -1.166 ----- 1.280 -1.081 -0.153 -0.259 RESID 45 (E): 3.234 ----- 0.671 0.032 -1.234 -0.150 RESID 46 (G): 5.024 ----- 0.462 0.152 ----- 0.680 RESID 47 (A): -4.312 ----- 1.200 0.697 -0.065 -0.032 RESID 48 (T): -6.417 ----- 0.089 -0.189 0.217 0.582 RESID 49 (P): ----- ----- -1.781 0.474 -1.899 ----- RESID 50 (Q): -0.614 ----- 0.950 0.623 0.092 0.262 RESID 51 (D): 0.356 ----- -0.749 -0.079 0.090 0.283 RESID 52 (L): 0.713 ----- -0.146 -0.451 -2.380 -0.281 RESID 53 (N): 1.126 ----- 0.622 -0.018 -1.757 0.192 RESID 54 (T): 2.593 ----- 0.663 -0.418 -1.027 0.347 RESID 55 (M): 0.490 ----- 0.020 2.379 0.573 -0.067 RESID 56 (L): -0.079 ----- -0.385 0.223 -1.092 0.403 RESID 57 (N): -1.600 ----- -0.676 -1.231 -0.822 -0.234 RESID 58 (T): -2.633 ----- -0.836 -1.298 -0.178 -0.289 RESID 59 (V): 4.340 ----- -0.329 2.241 -0.860 -0.337 RESID 60 (G): 2.237 ----- -0.754 -2.412 ----- 0.691 RESID 61 (G): 1.038 ----- -1.417 -0.973 ----- -0.067 RESID 62 (H): -3.242 ----- ----- -0.364 0.277 0.629 RESID 63 (Q): -4.868 ----- 1.697 1.063 -0.524 0.320 RESID 64 (A): -0.362 ----- 1.634 0.017 -0.990 -0.013 RESID 65 (A): 0.878 ----- 0.017 -0.396 -0.913 -0.121 RESID 66 (M): -2.785 ----- 1.332 -2.749 -2.948 -0.169 RESID 67 (Q): 0.980 ----- -0.074 -0.633 -1.584 0.027 RESID 68 (M): 0.734 ----- 0.693 0.808 -0.238 -0.189 RESID 69 (L): 3.146 ----- -0.508 0.409 -0.405 -0.190 RESID 70 (K): -0.761 ----- 0.418 -1.054 -1.419 -0.060 RESID 71 (E): 0.748 ----- 0.451 -0.449 -1.172 0.243 RESID 72 (T): 0.491 ----- -0.725 0.138 -0.625 0.057 RESID 73 (I): 0.821 ----- -0.370 0.797 -0.953 -0.212 RESID 74 (N): -1.402 ----- 1.104 -0.929 -1.226 -0.484 RESID 75 (E): 1.503 ----- 0.556 -0.428 -1.171 0.034 RESID 76 (E): 1.623 ----- 1.005 -0.482 -2.119 -0.004 RESID 77 (A): 3.043 ----- -0.660 -0.445 -1.286 0.371 RESID 78 (A): -0.913 ----- 1.390 -0.755 -1.457 -0.278 RESID 79 (E): 2.432 ----- -0.066 -0.842 -1.529 0.084 RESID 80 (W): -0.879 ----- 1.698 0.887 -0.949 -0.323 RESID 81 (D): 0.626 ----- 0.193 0.234 -1.464 0.000 RESID 82 (R): 2.301 ----- -0.255 0.790 -0.408 0.397 RESID 83 (L): -1.720 ----- -0.067 -1.489 -1.146 -0.269 RESID 84 (H): 1.025 ----- ----- -0.087 -2.088 -0.274 RESID 85 (P): ----- ----- 0.620 0.429 -1.321 ----- RESID 86 (V): 0.041 ----- 1.264 -1.010 -0.102 -0.174 RESID 87 (H): -0.129 ----- ----- -0.088 -1.898 0.275 RESID 88 (A): -1.068 ----- -0.378 -0.732 -1.163 -0.029 RESID 89 (G): -0.062 ----- -1.830 -0.085 ----- -0.322 RESID 90 (P): ----- ----- 0.636 0.075 -1.178 ----- RESID 91 (I): 0.688 ----- -0.491 0.820 0.139 0.109 RESID 92 (A): 0.278 ----- -1.778 -1.056 -1.532 -0.562 RESID 93 (P): ----- ----- 0.953 -1.069 -1.234 ----- RESID 94 (G): 8.129 ----- 0.715 0.112 ----- 0.416 RESID 95 (Q): 1.135 ----- 0.473 -0.471 -2.777 -0.077 RESID 96 (M): 1.821 ----- 0.074 0.438 -0.821 0.004 RESID 97 (R): 1.510 ----- -1.074 -1.220 -1.661 0.171 RESID 98 (E): 0.701 ----- -0.702 -0.657 -0.780 -0.124 RESID 99 (P): ----- ----- 1.060 0.279 ----- ----- RESID 100 (R): 0.713 ----- 0.307 -2.159 -2.957 1.301 RESID 101 (G): 8.825 ----- 0.186 0.238 ----- 2.225 RESID 102 (S): -0.049 ----- 0.577 -0.132 -0.899 0.835 RESID 103 (D): 0.058 ----- 1.821 -0.674 0.236 -0.063 RESID 104 (I): 7.107 ----- -3.805 1.260 -1.694 -0.054 RESID 105 (A): -5.666 ----- -0.323 -1.466 -1.539 -0.636 RESID 106 (G): -4.318 ----- -1.761 -0.805 ----- -0.359 RESID 107 (T): -1.902 ----- 1.145 -1.429 -0.847 0.217 RESID 108 (T): -5.322 ----- -1.002 -0.990 -0.890 -0.490 RESID 109 (S): -4.259 ----- 0.725 -3.975 -0.103 -0.958 RESID 110 (T): -3.605 ----- 0.398 -2.195 0.580 0.478 RESID 111 (L): -2.368 ----- -0.228 -0.844 -1.536 0.198 RESID 112 (Q): -3.217 ----- 1.944 -0.294 -0.748 -0.735 RESID 113 (E): 3.234 ----- -1.380 -1.115 -0.450 -0.937 RESID 114 (Q): -1.283 ----- -0.367 0.252 -1.896 -0.289 RESID 115 (I): -1.332 ----- 0.987 1.370 0.567 -0.061 RESID 116 (G): 3.056 ----- 0.333 -0.142 ----- -0.085 RESID 117 (W): 1.113 ----- 0.536 3.009 -2.814 0.475 RESID 118 (M): -1.474 ----- 0.281 0.561 1.697 0.134 RESID 119 (T): -6.366 ----- -0.458 -1.666 0.259 0.010 RESID 120 (H): 1.327 ----- ----- 0.711 -3.521 -0.440 RESID 121 (N): -0.613 ----- -0.754 -2.510 -0.194 0.028 RESID 123 (P): ----- ----- 1.472 0.405 -0.487 ----- RESID 124 (I): 0.867 ----- 1.472 1.538 -0.675 -0.469 RESID 125 (P): ----- ----- -0.255 0.352 -2.034 ----- RESID 126 (V): -3.812 ----- -0.659 0.085 -1.085 1.056 RESID 127 (G): -1.580 ----- -1.008 -0.492 ----- -0.692 RESID 128 (E): -0.461 ----- 0.883 -1.276 -0.885 -0.033 RESID 129 (I): 1.701 ----- -1.492 1.114 0.663 -0.040 RESID 130 (Y): -2.928 ----- 0.917 -4.486 -1.954 -0.543 RESID 131 (K): -2.704 ----- -0.890 0.213 -1.101 0.071 RESID 132 (R): -1.734 ----- 0.556 -0.366 -1.717 -0.345 RESID 133 (W): 3.666 ----- -0.522 -0.875 -0.113 0.300 RESID 134 (I): -0.641 ----- -0.040 -0.827 -0.561 0.447 RESID 135 (I): 1.566 ----- 0.366 0.388 -1.131 0.596 RESID 136 (L): 1.987 ----- 1.816 0.374 -1.083 -0.025 RESID 137 (G): 1.523 ----- -0.601 -0.108 ----- 0.106 RESID 138 (L): 0.490 ----- 0.137 -0.222 -0.597 0.981 RESID 139 (N): 0.511 ----- 0.414 0.216 0.331 0.274 RESID 140 (K): -0.856 ----- -0.135 0.122 -0.773 -0.067 RESID 141 (I): 0.373 ----- 0.288 -0.674 -0.732 -0.166 RESID 142 (V): 0.416 ----- 1.741 -0.537 -0.288 0.144 RESID 143 (R): -0.919 ----- -0.372 -0.540 -1.034 -0.486 RESID 144 (M): 1.179 ----- ----- -0.895 -1.239 0.139 RESID 150 (I): ----- ----- -1.369 -6.736 ----- ----- RESID 151 (L): -0.245 ----- 1.604 0.775 -2.067 0.392 RESID 152 (D): -0.637 ----- ----- 1.162 -3.890 0.397 RESID 154 (R): ----- ----- 0.189 -0.091 -0.674 ----- RESID 155 (Q): 2.421 ----- 0.946 -0.500 -2.614 0.073 RESID 156 (G): 3.424 ----- -1.366 1.262 ----- 0.823 RESID 157 (P): ----- ----- -0.044 0.582 ----- ----- RESID 158 (K): 0.400 ----- -0.197 -1.423 -1.231 0.396 RESID 159 (E): 2.792 ----- -0.236 -0.444 0.619 -0.612 RESID 160 (P): ----- ----- 0.580 -0.236 -0.567 ----- RESID 161 (F): 3.460 ----- -0.096 0.123 -1.330 0.203 RESID 162 (R): -1.519 ----- -0.533 0.180 -0.057 0.678 RESID 163 (D): -0.895 ----- 0.476 0.095 -1.424 -0.801 RESID 164 (Y): 2.699 ----- -1.587 -1.857 -0.865 -0.156 RESID 165 (V): 1.459 ----- 0.058 -0.741 -0.590 0.234 RESID 166 (D): -0.612 ----- 0.333 -0.035 -0.207 -0.289 RESID 167 (R): 0.152 ----- 0.391 0.331 -0.914 -0.099 RESID 168 (F): 2.683 ----- ----- 0.705 ----- 0.349 RESID 193 (N): ----- ----- 1.184 -0.782 -1.762 ----- RESID 194 (A): 2.642 ----- -1.168 -0.559 -1.714 -0.253 RESID 195 (N): -0.192 ----- -2.372 -1.293 -2.921 0.504 RESID 196 (P): ----- ----- 0.780 0.300 -0.604 ----- RESID 197 (D): -1.385 ----- 1.031 0.320 -0.296 -1.758 RESID 198 (C): -2.284 ----- 0.381 1.444 -1.159 0.670 RESID 199 (K): 1.459 ----- -0.371 0.909 -0.833 0.954 RESID 200 (T): -1.707 ----- -0.148 -0.255 -0.311 -0.067 RESID 201 (I): 1.903 ----- 0.164 -0.180 -0.602 -0.370 RESID 202 (L): -1.097 ----- 1.727 -0.637 -0.429 -0.080 RESID 203 (K): 0.633 ----- 1.255 0.337 -1.828 -0.071 RESID 204 (A): -0.511 ----- 1.226 1.166 -1.852 -0.307 RESID 205 (L): -1.413 ----- 0.659 1.845 -1.379 0.167 RESID 206 (G): -2.560 ----- -2.893 -0.268 ----- -1.028 RESID 207 (P): ----- ----- 0.557 -0.807 -1.091 ----- RESID 208 (G): 3.794 ----- 1.090 0.478 ----- 0.391 RESID 209 (A): -2.190 ----- 0.082 -0.293 -0.639 -0.666 RESID 210 (T): -1.802 ----- -0.163 -0.563 0.227 0.380 RESID 211 (L): -2.515 ----- 0.715 -0.298 -1.378 -0.069 RESID 212 (E): 0.367 ----- 0.585 -0.117 -0.891 -0.291 RESID 213 (E): 0.475 ----- 1.233 -0.240 -0.790 0.144 RESID 214 (M): 1.441 ----- -0.985 0.103 -0.457 0.058 RESID 215 (M): -2.130 ----- 1.628 -0.740 -1.004 0.311 RESID 216 (T): 1.734 ----- -0.523 -0.571 -0.581 0.289 RESID 217 (A): -1.295 ----- 1.018 -0.002 -0.543 -0.306 RESID 218 (C): -5.005 ----- 1.620 1.617 -0.685 -0.354 RESID 219 (Q): 1.154 ----- 0.215 0.590 -1.249 0.049 RESID 220 (G): -4.038 ----- 0.464 -0.558 ----- -0.170 DATA CS_STAT_INFO N RMS: 2.476 ppm Count: 168 Average Difference: 0.128 +/- 2.480 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.002 ppm Count: 179 Average Difference: -0.068 +/- 1.002 ppm DATA CS_STAT_INFO CA RMS: 1.152 ppm Count: 188 Average Difference: 0.283 +/- 1.120 ppm DATA CS_STAT_INFO CB RMS: 1.280 ppm Count: 164 Average Difference: 0.938 +/- 0.874 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 168 Average Difference: 0.001 +/- 0.458 ppm ############################################################################ For conformer 35: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 117.030 4.767 RESID 2 (I): C 175.076 175.076 174.557 0.519 RESID 2 (I): CA 60.065 60.065 59.976 0.089 RESID 2 (I): CB 36.922 36.922 41.147 -4.225 RESID 2 (I): H 8.833 8.833 8.090 0.743 RESID 3 (V): N 123.386 123.386 124.132 -0.746 RESID 3 (V): C 173.600 173.600 173.803 -0.203 RESID 3 (V): CA 58.889 58.889 59.656 -0.767 RESID 3 (V): CB 34.329 34.329 36.209 -1.880 RESID 3 (V): H 8.866 8.866 9.007 -0.141 RESID 4 (Q): N 122.509 122.509 123.811 -1.302 RESID 4 (Q): C 176.878 176.878 175.741 1.137 RESID 4 (Q): CA 54.598 54.598 54.696 -0.098 RESID 4 (Q): CB 29.830 29.830 30.846 -1.016 RESID 4 (Q): H 8.295 8.295 8.609 -0.314 RESID 5 (N): N 124.919 124.919 123.468 1.451 RESID 5 (N): C 177.265 177.265 177.221 0.044 RESID 5 (N): CA 50.735 50.735 53.562 -2.827 RESID 5 (N): CB 38.044 38.044 39.157 -1.113 RESID 5 (N): H 8.826 8.826 8.939 -0.113 RESID 6 (L): N 119.054 119.054 122.233 -3.179 RESID 6 (L): C 178.117 178.117 177.151 0.966 RESID 6 (L): CA 57.091 57.091 57.465 -0.374 RESID 6 (L): CB 40.486 40.486 41.809 -1.323 RESID 6 (L): H 8.122 8.122 8.669 -0.547 RESID 7 (Q): N 116.418 116.418 117.404 -0.986 RESID 7 (Q): C 176.219 176.219 176.399 -0.180 RESID 7 (Q): CA 55.744 55.744 55.468 0.276 RESID 7 (Q): CB 27.704 27.704 27.903 -0.199 RESID 7 (Q): H 7.508 7.508 7.896 -0.388 RESID 8 (G): N 108.195 108.195 105.957 2.238 RESID 8 (G): C 174.173 174.173 174.030 0.143 RESID 8 (G): CA 44.989 44.989 45.109 -0.120 RESID 8 (G): H 8.030 8.030 7.554 0.476 RESID 9 (Q): N 120.479 120.479 118.949 1.530 RESID 9 (Q): C 175.131 175.131 175.362 -0.231 RESID 9 (Q): CA 53.889 53.889 55.292 -1.403 RESID 9 (Q): CB 28.735 28.735 29.306 -0.571 RESID 9 (Q): H 7.856 7.856 7.996 -0.140 RESID 10 (M): N 121.290 121.290 122.599 -1.309 RESID 10 (M): C 175.928 175.928 176.417 -0.489 RESID 10 (M): CA 53.759 53.759 54.653 -0.894 RESID 10 (M): CB 30.347 30.347 31.684 -1.337 RESID 10 (M): H 8.403 8.403 8.637 -0.234 RESID 11 (V): N 120.364 120.364 119.371 0.993 RESID 11 (V): C 174.208 174.208 174.323 -0.115 RESID 11 (V): CA 59.235 59.235 58.948 0.287 RESID 11 (V): CB 34.606 34.606 35.366 -0.760 RESID 11 (V): H 9.036 9.036 8.887 0.149 RESID 12 (H): N 121.877 121.877 117.910 3.967 RESID 12 (H): CA 56.827 56.827 53.966 2.861 RESID 12 (H): CB 31.713 31.713 30.320 1.393 RESID 12 (H): H 8.642 8.642 8.033 0.609 RESID 13 (Q): N 126.102 126.102 124.597 1.505 RESID 13 (Q): C 173.703 173.703 174.489 -0.786 RESID 13 (Q): CA 53.626 53.626 54.201 -0.575 RESID 13 (Q): CB 31.524 31.524 30.282 1.242 RESID 13 (Q): H 7.905 7.905 8.162 -0.257 RESID 14 (A): N 125.798 125.798 128.504 -2.706 RESID 14 (A): C 178.115 178.115 178.059 0.056 RESID 14 (A): CA 51.739 51.739 52.026 -0.287 RESID 14 (A): CB 18.009 18.009 19.622 -1.613 RESID 14 (A): H 8.248 8.248 8.379 -0.131 RESID 15 (I): N 121.853 121.853 118.935 2.918 RESID 15 (I): C 174.670 174.670 176.235 -1.565 RESID 15 (I): CA 61.604 61.604 61.117 0.486 RESID 15 (I): CB 37.613 37.613 37.591 0.022 RESID 15 (I): H 8.207 8.207 8.415 -0.208 RESID 16 (S): N 123.681 123.681 120.894 2.787 RESID 16 (S): C 174.298 174.298 174.458 -0.160 RESID 16 (S): CA 55.823 55.823 56.879 -1.056 RESID 16 (S): CB 63.057 63.057 64.319 -1.262 RESID 16 (S): H 8.391 8.391 8.257 0.134 RESID 17 (P): C 178.827 178.827 177.990 0.837 RESID 17 (P): CA 65.038 65.038 65.108 -0.070 RESID 17 (P): CB 31.142 31.142 31.838 -0.696 RESID 18 (R): N 116.467 116.467 116.252 0.215 RESID 18 (R): C 179.351 179.351 178.329 1.022 RESID 18 (R): CA 58.853 58.853 60.197 -1.343 RESID 18 (R): CB 28.926 28.926 29.865 -0.939 RESID 18 (R): H 7.914 7.914 7.739 0.175 RESID 19 (T): N 119.838 119.838 115.593 4.245 RESID 19 (T): C 175.796 175.796 176.386 -0.590 RESID 19 (T): CA 65.919 65.919 65.743 0.176 RESID 19 (T): CB 67.762 67.762 68.352 -0.590 RESID 19 (T): H 7.620 7.620 7.339 0.281 RESID 20 (L): N 121.383 121.383 123.033 -1.650 RESID 20 (L): C 178.591 178.591 179.611 -1.020 RESID 20 (L): CA 57.802 57.802 58.087 -0.285 RESID 20 (L): CB 40.426 40.426 41.705 -1.279 RESID 20 (L): H 7.963 7.963 8.558 -0.595 RESID 21 (N): N 116.284 116.284 117.510 -1.226 RESID 21 (N): C 177.526 177.526 177.685 -0.159 RESID 21 (N): CA 55.679 55.679 56.209 -0.530 RESID 21 (N): CB 37.657 37.657 38.004 -0.347 RESID 21 (N): H 8.518 8.518 8.334 0.184 RESID 22 (A): N 122.464 122.464 123.719 -1.255 RESID 22 (A): CA 54.486 54.486 55.199 -0.713 RESID 22 (A): CB 17.409 17.409 18.158 -0.749 RESID 22 (A): H 7.686 7.686 8.032 -0.346 RESID 23 (W): C 175.906 175.906 178.196 -2.290 RESID 23 (W): CA 58.118 58.118 60.323 -2.205 RESID 24 (V): N 118.364 118.364 118.264 0.100 RESID 24 (V): C 178.306 178.306 178.086 0.220 RESID 24 (V): CA 66.121 66.121 65.941 0.180 RESID 24 (V): CB 30.675 30.675 31.416 -0.741 RESID 24 (V): H 8.211 8.211 8.138 0.073 RESID 25 (K): N 118.058 118.058 121.057 -2.999 RESID 25 (K): C 178.704 178.704 178.997 -0.293 RESID 25 (K): CA 58.386 58.386 59.377 -0.991 RESID 25 (K): CB 30.792 30.792 32.353 -1.561 RESID 25 (K): H 7.664 7.664 7.564 0.100 RESID 26 (V): C 177.469 177.469 177.918 -0.449 RESID 26 (V): CA 65.601 65.601 66.733 -1.131 RESID 27 (V): N 120.450 120.450 119.230 1.220 RESID 27 (V): C 179.017 179.017 177.675 1.342 RESID 27 (V): CA 65.332 65.332 66.096 -0.764 RESID 27 (V): H 7.267 7.267 7.375 -0.108 RESID 28 (E): N 120.013 120.013 118.420 1.593 RESID 28 (E): C 178.548 178.548 179.341 -0.793 RESID 28 (E): CA 58.829 58.829 59.165 -0.336 RESID 28 (E): CB 28.996 28.996 29.470 -0.474 RESID 28 (E): H 8.152 8.152 7.519 0.633 RESID 29 (E): N 116.341 116.341 118.744 -2.403 RESID 29 (E): C 178.425 178.425 178.550 -0.125 RESID 29 (E): CA 58.074 58.074 57.998 0.076 RESID 29 (E): CB 29.963 29.963 30.153 -0.190 RESID 29 (E): H 8.016 8.016 8.033 -0.017 RESID 30 (K): N 115.917 115.917 120.262 -4.345 RESID 30 (K): C 176.723 176.723 175.635 1.088 RESID 30 (K): CA 54.979 54.979 53.949 1.030 RESID 30 (K): CB 31.428 31.428 29.947 1.481 RESID 30 (K): H 8.305 8.305 8.311 -0.006 RESID 31 (A): N 123.568 123.568 123.303 0.265 RESID 31 (A): C 174.002 174.002 176.588 -2.586 RESID 31 (A): CA 52.659 52.659 54.386 -1.726 RESID 31 (A): CB 16.561 16.561 18.425 -1.864 RESID 31 (A): H 7.776 7.776 7.255 0.521 RESID 32 (F): N 113.734 113.734 116.519 -2.785 RESID 32 (F): C 174.655 174.655 174.636 0.019 RESID 32 (F): CA 57.609 57.609 55.737 1.872 RESID 32 (F): CB 36.684 36.684 37.993 -1.310 RESID 32 (F): H 7.165 7.165 8.030 -0.865 RESID 33 (S): N 114.771 114.771 118.514 -3.743 RESID 33 (S): C 173.330 173.330 174.524 -1.194 RESID 33 (S): CA 56.575 56.575 57.078 -0.503 RESID 33 (S): CB 62.710 62.710 63.088 -0.378 RESID 33 (S): H 7.103 7.103 7.496 -0.393 RESID 34 (P): C 178.587 178.587 178.407 0.180 RESID 34 (P): CA 65.758 65.758 65.539 0.219 RESID 34 (P): CB 30.853 30.853 31.852 -0.999 RESID 35 (E): N 116.146 116.146 115.946 0.200 RESID 35 (E): C 177.344 177.344 178.706 -1.362 RESID 35 (E): CA 58.325 58.325 59.052 -0.727 RESID 35 (E): CB 28.896 28.896 28.724 0.172 RESID 35 (E): H 8.524 8.524 8.835 -0.311 RESID 36 (V): N 117.234 117.234 119.891 -2.657 RESID 36 (V): C 176.812 176.812 177.736 -0.924 RESID 36 (V): CA 64.662 64.662 66.097 -1.435 RESID 36 (V): CB 30.815 30.815 31.696 -0.881 RESID 36 (V): H 8.182 8.182 7.955 0.227 RESID 37 (I): N 119.576 119.576 120.439 -0.863 RESID 37 (I): C 175.364 175.364 174.958 0.406 RESID 37 (I): CA 67.294 67.294 67.119 0.175 RESID 37 (I): CB 34.073 34.073 35.544 -1.472 RESID 37 (I): H 7.438 7.438 7.524 -0.086 RESID 38 (P): C 180.208 180.208 178.870 1.338 RESID 38 (P): CA 64.949 64.949 66.035 -1.086 RESID 38 (P): CB 29.647 29.647 31.409 -1.762 RESID 39 (M): N 116.366 116.366 117.207 -0.841 RESID 39 (M): C 177.328 177.328 178.423 -1.095 RESID 39 (M): CA 57.774 57.774 57.707 0.067 RESID 39 (M): CB 31.107 31.107 31.849 -0.742 RESID 39 (M): H 7.018 7.018 7.611 -0.593 RESID 40 (F): N 120.980 120.980 120.455 0.525 RESID 40 (F): C 178.739 178.739 177.732 1.007 RESID 40 (F): CA 61.458 61.458 61.338 0.120 RESID 40 (F): CB 37.615 37.615 38.818 -1.203 RESID 40 (F): H 8.748 8.748 8.853 -0.105 RESID 41 (S): N 114.837 114.837 115.502 -0.665 RESID 41 (S): C 175.784 175.784 176.449 -0.665 RESID 41 (S): CA 61.979 61.979 60.912 1.067 RESID 41 (S): H 8.327 8.327 8.074 0.253 RESID 42 (A): N 122.409 122.409 124.632 -2.223 RESID 42 (A): C 180.423 180.423 180.093 0.330 RESID 42 (A): CA 54.191 54.191 54.696 -0.505 RESID 42 (A): CB 17.418 17.418 18.620 -1.202 RESID 42 (A): H 7.703 7.703 7.533 0.170 RESID 43 (L): C 176.663 176.663 177.629 -0.966 RESID 43 (L): CA 55.701 55.701 57.004 -1.303 RESID 44 (S): N 109.630 109.630 110.185 -0.555 RESID 44 (S): C 174.789 174.789 174.136 0.653 RESID 44 (S): CA 57.060 57.060 57.351 -0.291 RESID 44 (S): CB 62.801 62.801 63.260 -0.459 RESID 44 (S): H 7.083 7.083 7.382 -0.299 RESID 45 (E): N 125.573 125.573 123.058 2.515 RESID 45 (E): C 178.209 178.209 176.984 1.225 RESID 45 (E): CA 57.828 57.828 57.916 -0.088 RESID 45 (E): CB 28.286 28.286 29.765 -1.478 RESID 45 (E): H 7.005 7.005 7.025 -0.020 RESID 46 (G): N 115.883 115.883 111.697 4.186 RESID 46 (G): C 174.335 174.335 174.046 0.289 RESID 46 (G): CA 45.438 45.438 44.994 0.444 RESID 46 (G): H 9.218 9.218 8.456 0.762 RESID 47 (A): N 120.289 120.289 124.910 -4.621 RESID 47 (A): C 178.457 178.457 177.272 1.185 RESID 47 (A): CA 52.699 52.699 52.028 0.671 RESID 47 (A): CB 19.300 19.300 19.416 -0.116 RESID 47 (A): H 7.425 7.425 7.501 -0.076 RESID 48 (T): N 109.456 109.456 116.200 -6.744 RESID 48 (T): C 174.625 174.625 174.550 0.075 RESID 48 (T): CA 59.497 59.497 60.410 -0.913 RESID 48 (T): CB 68.913 68.913 68.315 0.598 RESID 48 (T): H 8.714 8.714 8.091 0.623 RESID 49 (P): C 176.943 176.943 178.417 -1.474 RESID 49 (P): CA 66.751 66.751 66.369 0.382 RESID 49 (P): CB 29.736 29.736 31.612 -1.876 RESID 50 (Q): N 116.430 116.430 117.460 -1.030 RESID 50 (Q): C 178.919 178.919 177.875 1.044 RESID 50 (Q): CA 59.693 59.693 59.069 0.624 RESID 50 (Q): CB 28.084 28.084 28.000 0.084 RESID 50 (Q): H 8.343 8.343 7.967 0.376 RESID 51 (D): N 120.777 120.777 120.861 -0.084 RESID 51 (D): C 178.224 178.224 178.986 -0.762 RESID 51 (D): CA 57.243 57.243 57.307 -0.064 RESID 51 (D): CB 40.659 40.659 40.409 0.250 RESID 51 (D): H 7.911 7.911 7.663 0.248 RESID 52 (L): N 120.348 120.348 119.316 1.032 RESID 52 (L): C 178.982 178.982 178.902 0.080 RESID 52 (L): CA 57.719 57.719 57.969 -0.250 RESID 52 (L): CB 39.370 39.370 41.772 -2.402 RESID 52 (L): H 8.047 8.047 8.361 -0.314 RESID 53 (N): N 118.184 118.184 117.485 0.699 RESID 53 (N): C 178.149 178.149 177.471 0.678 RESID 53 (N): CA 56.040 56.040 55.919 0.121 RESID 53 (N): CB 36.716 36.716 37.365 -0.649 RESID 53 (N): H 8.598 8.598 8.425 0.173 RESID 54 (T): N 120.221 120.221 117.864 2.357 RESID 54 (T): C 177.093 177.093 176.714 0.379 RESID 54 (T): CA 66.747 66.747 66.378 0.369 RESID 54 (T): CB 67.605 67.605 68.875 -1.270 RESID 54 (T): H 8.376 8.376 7.931 0.445 RESID 55 (M): N 120.351 120.351 119.510 0.841 RESID 55 (M): C 179.471 179.471 178.874 0.597 RESID 55 (M): CA 59.922 59.922 57.965 1.957 RESID 55 (M): CB 32.091 32.091 31.721 0.370 RESID 55 (M): H 7.899 7.899 7.912 -0.013 RESID 56 (L): N 121.056 121.056 119.067 1.989 RESID 56 (L): C 178.977 178.977 179.731 -0.754 RESID 56 (L): CA 57.792 57.792 57.411 0.381 RESID 56 (L): CB 40.223 40.223 41.494 -1.271 RESID 56 (L): H 8.531 8.531 7.953 0.578 RESID 57 (N): N 116.462 116.462 118.535 -2.073 RESID 57 (N): C 177.102 177.102 177.891 -0.789 RESID 57 (N): CA 54.773 54.773 56.535 -1.762 RESID 57 (N): CB 37.592 37.592 38.731 -1.139 RESID 57 (N): H 8.376 8.376 8.624 -0.248 RESID 58 (T): N 111.759 111.759 115.625 -3.866 RESID 58 (T): C 174.958 174.958 175.762 -0.804 RESID 58 (T): CA 63.640 63.640 65.362 -1.722 RESID 58 (T): CB 69.069 69.069 69.155 -0.086 RESID 58 (T): H 7.485 7.485 7.875 -0.390 RESID 59 (V): N 120.111 120.111 116.353 3.758 RESID 59 (V): C 175.994 175.994 176.129 -0.135 RESID 59 (V): CA 62.564 62.564 59.816 2.748 RESID 59 (V): CB 30.523 30.523 30.825 -0.302 RESID 59 (V): H 7.304 7.304 7.552 -0.248 RESID 60 (G): N 113.268 113.268 111.090 2.178 RESID 60 (G): C 174.472 174.472 175.236 -0.764 RESID 60 (G): CA 44.892 44.892 47.165 -2.273 RESID 60 (G): H 8.192 8.192 7.463 0.729 RESID 61 (G): N 108.982 108.982 107.981 1.001 RESID 61 (G): C 173.931 173.931 175.344 -1.413 RESID 61 (G): CA 44.891 44.891 45.839 -0.948 RESID 61 (G): H 8.208 8.208 8.262 -0.054 RESID 62 (H): N 119.366 119.366 122.484 -3.118 RESID 62 (H): CA 55.375 55.375 55.568 -0.193 RESID 62 (H): CB 28.338 28.338 28.173 0.165 RESID 62 (H): H 8.250 8.250 7.545 0.705 RESID 63 (Q): N 120.109 120.109 125.663 -5.554 RESID 63 (Q): C 178.616 178.616 177.007 1.609 RESID 63 (Q): CA 60.120 60.120 59.667 0.453 RESID 63 (Q): CB 27.520 27.520 28.791 -1.271 RESID 63 (Q): H 8.314 8.314 7.893 0.421 RESID 64 (A): N 122.074 122.074 122.218 -0.144 RESID 64 (A): C 180.645 180.645 178.998 1.647 RESID 64 (A): CA 54.781 54.781 54.809 -0.028 RESID 64 (A): CB 16.830 16.830 17.883 -1.053 RESID 64 (A): H 8.641 8.641 8.541 0.100 RESID 65 (A): N 122.037 122.037 120.643 1.394 RESID 65 (A): C 179.165 179.165 178.971 0.194 RESID 65 (A): CA 54.300 54.300 54.703 -0.403 RESID 65 (A): CB 17.403 17.403 18.322 -0.919 RESID 65 (A): H 7.947 7.947 7.895 0.052 RESID 66 (M): N 115.905 115.905 119.070 -3.165 RESID 66 (M): C 179.427 179.427 178.140 1.287 RESID 66 (M): CA 56.210 56.210 58.158 -1.948 RESID 66 (M): CB 29.680 29.680 31.913 -2.233 RESID 66 (M): H 8.328 8.328 8.490 -0.162 RESID 67 (Q): N 120.620 120.620 119.330 1.290 RESID 67 (Q): C 178.381 178.381 178.343 0.038 RESID 67 (Q): CA 58.494 58.494 59.266 -0.772 RESID 67 (Q): CB 26.902 26.902 28.800 -1.898 RESID 67 (Q): H 8.177 8.177 8.287 -0.110 RESID 68 (M): N 119.708 119.708 119.164 0.544 RESID 68 (M): C 179.669 179.669 178.819 0.850 RESID 68 (M): CA 58.422 58.422 59.365 -0.943 RESID 68 (M): CB 31.717 31.717 32.593 -0.876 RESID 68 (M): H 7.565 7.565 7.713 -0.148 RESID 69 (L): N 123.233 123.233 119.845 3.388 RESID 69 (L): C 178.454 178.454 178.790 -0.336 RESID 69 (L): CA 58.509 58.509 57.970 0.539 RESID 69 (L): CB 40.712 40.712 41.245 -0.533 RESID 69 (L): H 8.292 8.292 8.396 -0.104 RESID 70 (K): N 119.545 119.545 120.208 -0.663 RESID 70 (K): C 178.891 178.891 178.727 0.164 RESID 70 (K): CA 59.369 59.369 60.207 -0.838 RESID 70 (K): CB 30.800 30.800 32.270 -1.470 RESID 70 (K): H 8.309 8.309 8.366 -0.057 RESID 71 (E): N 119.052 119.052 117.586 1.466 RESID 71 (E): C 179.463 179.463 179.406 0.057 RESID 71 (E): CA 59.085 59.085 59.209 -0.124 RESID 71 (E): CB 28.395 28.395 29.100 -0.705 RESID 71 (E): H 8.167 8.167 7.958 0.209 RESID 72 (T): N 117.959 117.959 117.931 0.028 RESID 72 (T): C 175.916 175.916 176.577 -0.661 RESID 72 (T): CA 66.929 66.929 67.025 -0.096 RESID 72 (T): CB 68.245 68.245 68.549 -0.304 RESID 72 (T): H 7.798 7.798 7.758 0.040 RESID 73 (I): N 122.304 122.304 121.775 0.529 RESID 73 (I): C 176.862 176.862 177.554 -0.692 RESID 73 (I): CA 65.578 65.578 65.697 -0.119 RESID 73 (I): CB 37.005 37.005 37.853 -0.848 RESID 73 (I): H 8.264 8.264 8.587 -0.323 RESID 74 (N): N 116.969 116.969 118.256 -1.287 RESID 74 (N): C 178.642 178.642 177.087 1.555 RESID 74 (N): CA 55.608 55.608 56.317 -0.709 RESID 74 (N): CB 36.993 36.993 38.175 -1.182 RESID 74 (N): H 8.168 8.168 8.535 -0.367 RESID 75 (E): N 122.119 122.119 120.185 1.934 RESID 75 (E): C 179.549 179.549 178.751 0.798 RESID 75 (E): CA 58.922 58.922 59.689 -0.767 RESID 75 (E): CB 28.408 28.408 29.605 -1.197 RESID 75 (E): H 7.917 7.917 7.897 0.020 RESID 76 (E): N 120.864 120.864 118.687 2.177 RESID 76 (E): C 179.419 179.419 178.473 0.946 RESID 76 (E): CA 57.666 57.666 58.456 -0.790 RESID 76 (E): CB 26.090 26.090 28.386 -2.296 RESID 76 (E): H 8.093 8.093 8.096 -0.003 RESID 77 (A): N 124.313 124.313 121.497 2.816 RESID 77 (A): C 178.886 178.886 179.207 -0.321 RESID 77 (A): CA 54.409 54.409 54.968 -0.559 RESID 77 (A): CB 16.646 16.646 18.103 -1.457 RESID 77 (A): H 8.252 8.252 7.978 0.274 RESID 78 (A): N 119.677 119.677 120.582 -0.905 RESID 78 (A): C 181.363 181.363 179.370 1.993 RESID 78 (A): CA 54.216 54.216 54.736 -0.520 RESID 78 (A): CB 16.780 16.780 18.277 -1.497 RESID 78 (A): H 7.448 7.448 7.671 -0.223 RESID 79 (E): N 121.439 121.439 119.889 1.550 RESID 79 (E): C 178.435 178.435 178.098 0.337 RESID 79 (E): CA 58.108 58.108 58.421 -0.313 RESID 79 (E): CB 28.086 28.086 29.344 -1.258 RESID 79 (E): H 7.703 7.703 7.672 0.031 RESID 80 (W): N 121.542 121.542 121.346 0.196 RESID 80 (W): C 179.638 179.638 178.098 1.540 RESID 80 (W): CA 61.332 61.332 60.647 0.685 RESID 80 (W): CB 28.839 28.839 29.666 -0.827 RESID 80 (W): H 8.403 8.403 8.652 -0.249 RESID 81 (D): N 120.032 120.032 118.114 1.918 RESID 81 (D): C 178.560 178.560 178.563 -0.003 RESID 81 (D): CA 57.136 57.136 57.242 -0.106 RESID 81 (D): CB 38.998 38.998 39.887 -0.889 RESID 81 (D): H 8.160 8.160 8.169 -0.009 RESID 82 (R): N 121.010 121.010 119.452 1.558 RESID 82 (R): C 178.218 178.218 178.130 0.088 RESID 82 (R): CA 58.773 58.773 58.386 0.387 RESID 82 (R): CB 29.634 29.634 30.323 -0.688 RESID 82 (R): H 7.773 7.773 7.351 0.422 RESID 83 (L): N 117.073 117.073 118.856 -1.783 RESID 83 (L): C 176.303 176.303 176.613 -0.310 RESID 83 (L): CA 54.728 54.728 55.839 -1.111 RESID 83 (L): CB 41.595 41.595 42.580 -0.985 RESID 83 (L): H 7.524 7.524 7.884 -0.360 RESID 84 (H): N 117.332 117.332 115.873 1.459 RESID 84 (H): CA 52.667 52.667 52.692 -0.025 RESID 84 (H): CB 26.492 26.492 28.699 -2.207 RESID 84 (H): H 7.605 7.605 8.022 -0.417 RESID 85 (P): C 177.121 177.121 176.844 0.277 RESID 85 (P): CA 62.693 62.693 62.628 0.065 RESID 85 (P): CB 30.970 30.970 32.485 -1.515 RESID 86 (V): N 121.026 121.026 121.987 -0.961 RESID 86 (V): C 176.285 176.285 175.366 0.919 RESID 86 (V): CA 61.702 61.702 63.201 -1.499 RESID 86 (V): CB 31.980 31.980 32.593 -0.613 RESID 86 (V): H 8.128 8.128 8.320 -0.192 RESID 87 (H): N 125.331 125.331 127.881 -2.550 RESID 87 (H): CA 55.413 55.413 55.517 -0.104 RESID 87 (H): CB 29.192 29.192 31.464 -2.272 RESID 87 (H): H 8.764 8.764 8.650 0.114 RESID 88 (A): N 127.669 127.669 129.355 -1.686 RESID 88 (A): C 177.486 177.486 178.206 -0.720 RESID 88 (A): CA 51.838 51.838 52.346 -0.508 RESID 88 (A): CB 18.382 18.382 19.082 -0.700 RESID 88 (A): H 8.390 8.390 8.540 -0.150 RESID 89 (G): N 109.329 109.329 108.877 0.452 RESID 89 (G): C 171.236 171.236 172.592 -1.356 RESID 89 (G): CA 43.948 43.948 44.032 -0.084 RESID 89 (G): H 7.941 7.941 7.594 0.347 RESID 90 (P): C 176.958 176.958 176.116 0.842 RESID 90 (P): CA 62.511 62.511 62.729 -0.218 RESID 90 (P): CB 31.228 31.228 32.484 -1.256 RESID 91 (I): N 122.182 122.182 122.011 0.171 RESID 91 (I): C 175.783 175.783 176.120 -0.337 RESID 91 (I): CA 59.715 59.715 59.761 -0.046 RESID 91 (I): CB 37.690 37.690 37.938 -0.248 RESID 91 (I): H 8.241 8.241 8.208 0.033 RESID 92 (A): N 130.752 130.752 130.620 0.132 RESID 92 (A): C 175.049 175.049 176.934 -1.885 RESID 92 (A): CA 50.053 50.053 50.900 -0.847 RESID 92 (A): CB 17.025 17.025 18.493 -1.468 RESID 92 (A): H 8.263 8.263 8.364 -0.101 RESID 93 (P): C 178.175 178.175 177.173 1.002 RESID 93 (P): CA 63.531 63.531 64.478 -0.947 RESID 93 (P): CB 30.598 30.598 31.849 -1.251 RESID 94 (G): N 112.274 112.274 103.776 8.498 RESID 94 (G): C 174.269 174.269 173.800 0.469 RESID 94 (G): CA 44.950 44.950 44.925 0.025 RESID 94 (G): H 8.613 8.613 8.143 0.470 RESID 95 (Q): N 120.049 120.049 118.785 1.264 RESID 95 (Q): C 175.195 175.195 175.160 0.035 RESID 95 (Q): CA 54.181 54.181 54.205 -0.024 RESID 95 (Q): CB 28.964 28.964 31.321 -2.357 RESID 95 (Q): H 7.788 7.788 7.848 -0.060 RESID 96 (M): N 121.542 121.542 120.360 1.182 RESID 96 (M): C 176.075 176.075 175.298 0.777 RESID 96 (M): CA 54.302 54.302 54.733 -0.431 RESID 96 (M): CB 33.487 33.487 34.776 -1.288 RESID 96 (M): H 8.414 8.414 8.351 0.063 RESID 97 (R): N 123.895 123.895 126.273 -2.378 RESID 97 (R): C 174.886 174.886 175.977 -1.091 RESID 97 (R): CA 54.851 54.851 56.473 -1.622 RESID 97 (R): CB 29.102 29.102 31.286 -2.184 RESID 97 (R): H 8.668 8.668 8.566 0.102 RESID 98 (E): N 123.454 123.454 125.110 -1.656 RESID 98 (E): C 174.698 174.698 175.300 -0.602 RESID 98 (E): CA 53.934 53.934 54.867 -0.933 RESID 98 (E): CB 28.870 28.870 29.785 -0.914 RESID 98 (E): H 8.640 8.640 8.696 -0.056 RESID 99 (P): C 177.310 177.310 176.258 1.052 RESID 99 (P): CA 62.255 62.255 62.017 0.238 RESID 100 (R): N 122.249 122.249 121.438 0.811 RESID 100 (R): C 178.541 178.541 178.320 0.221 RESID 100 (R): CA 52.791 52.791 54.955 -2.164 RESID 100 (R): CB 29.651 29.651 31.973 -2.322 RESID 100 (R): H 9.705 9.705 8.324 1.381 RESID 101 (G): N 117.171 117.171 108.081 9.090 RESID 101 (G): C 176.082 176.082 176.070 0.012 RESID 101 (G): CA 47.978 47.978 47.747 0.231 RESID 101 (G): H 11.576 11.576 9.190 2.386 RESID 102 (S): N 115.107 115.107 115.750 -0.643 RESID 102 (S): C 176.928 176.928 176.228 0.700 RESID 102 (S): CA 60.505 60.505 61.629 -1.124 RESID 102 (S): CB 61.273 61.273 62.538 -1.265 RESID 102 (S): H 9.200 9.200 8.608 0.592 RESID 103 (D): N 123.327 123.327 123.024 0.303 RESID 103 (D): C 179.792 179.792 177.943 1.849 RESID 103 (D): CA 56.436 56.436 57.107 -0.671 RESID 103 (D): CB 40.660 40.660 40.509 0.151 RESID 103 (D): H 7.313 7.313 7.406 -0.093 RESID 104 (I): N 126.089 126.089 118.990 7.099 RESID 104 (I): C 172.708 172.708 176.515 -3.807 RESID 104 (I): CA 65.268 65.268 64.009 1.259 RESID 104 (I): CB 35.733 35.733 37.435 -1.702 RESID 104 (I): H 7.376 7.376 7.444 -0.068 RESID 105 (A): N 112.574 112.574 118.253 -5.679 RESID 105 (A): C 177.245 177.245 177.569 -0.324 RESID 105 (A): CA 50.158 50.158 51.633 -1.475 RESID 105 (A): CB 17.583 17.583 19.131 -1.548 RESID 105 (A): H 6.905 6.905 7.547 -0.642 RESID 106 (G): N 102.545 102.545 106.734 -4.189 RESID 106 (G): C 173.806 173.806 175.458 -1.652 RESID 106 (G): CA 44.935 44.935 45.840 -0.905 RESID 106 (G): H 6.901 6.901 7.336 -0.435 RESID 107 (T): N 113.545 113.545 115.508 -1.963 RESID 107 (T): C 176.994 176.994 175.705 1.289 RESID 107 (T): CA 63.491 63.491 65.249 -1.758 RESID 107 (T): CB 68.163 68.163 68.906 -0.743 RESID 107 (T): H 8.167 8.167 7.887 0.280 RESID 108 (T): N 106.587 106.587 112.093 -5.506 RESID 108 (T): C 173.286 173.286 174.318 -1.032 RESID 108 (T): CA 60.644 60.644 61.356 -0.712 RESID 108 (T): CB 68.841 68.841 69.787 -0.946 RESID 108 (T): H 7.078 7.078 7.583 -0.505 RESID 109 (S): N 112.545 112.545 116.974 -4.429 RESID 109 (S): C 174.072 174.072 173.555 0.517 RESID 109 (S): CA 53.759 53.759 57.314 -3.555 RESID 109 (S): CB 65.925 65.925 66.327 -0.402 RESID 109 (S): H 7.063 7.063 7.916 -0.853 RESID 110 (T): N 113.000 113.000 114.412 -1.412 RESID 110 (T): C 175.876 175.876 175.792 0.084 RESID 110 (T): CA 59.109 59.109 60.401 -1.292 RESID 110 (T): CB 70.769 70.769 70.535 0.233 RESID 110 (T): H 8.787 8.787 8.650 0.137 RESID 111 (L): N 122.955 122.955 122.365 0.590 RESID 111 (L): C 178.190 178.190 179.045 -0.855 RESID 111 (L): CA 57.509 57.509 58.065 -0.556 RESID 111 (L): CB 39.984 39.984 40.703 -0.719 RESID 111 (L): H 8.744 8.744 8.512 0.232 RESID 112 (Q): N 116.038 116.038 117.843 -1.805 RESID 112 (Q): C 179.694 179.694 178.522 1.172 RESID 112 (Q): CA 59.104 59.104 59.454 -0.350 RESID 112 (Q): CB 26.831 26.831 27.774 -0.943 RESID 112 (Q): H 8.087 8.087 8.719 -0.632 RESID 113 (E): N 121.141 121.141 119.980 1.161 RESID 113 (E): C 177.739 177.739 179.055 -1.316 RESID 113 (E): CA 58.363 58.363 59.110 -0.747 RESID 113 (E): CB 28.268 28.268 29.141 -0.873 RESID 113 (E): H 7.597 7.597 7.641 -0.044 RESID 114 (Q): N 118.191 118.191 119.377 -1.186 RESID 114 (Q): C 178.242 178.242 178.642 -0.400 RESID 114 (Q): CA 59.584 59.584 59.464 0.120 RESID 114 (Q): CB 26.944 26.944 28.937 -1.993 RESID 114 (Q): H 7.939 7.939 8.146 -0.207 RESID 115 (I): N 118.450 118.450 120.012 -1.562 RESID 115 (I): C 179.560 179.560 178.162 1.398 RESID 115 (I): CA 65.128 65.128 64.973 0.155 RESID 115 (I): CB 37.374 37.374 37.705 -0.331 RESID 115 (I): H 8.568 8.568 8.621 -0.053 RESID 116 (G): N 111.333 111.333 108.048 3.285 RESID 116 (G): C 176.068 176.068 176.267 -0.199 RESID 116 (G): CA 46.753 46.753 46.834 -0.081 RESID 116 (G): H 8.096 8.096 8.155 -0.059 RESID 117 (W): N 121.898 121.898 122.636 -0.738 RESID 117 (W): C 178.922 178.922 178.936 -0.014 RESID 117 (W): CA 61.621 61.621 58.547 3.074 RESID 117 (W): CB 26.857 26.857 29.146 -2.289 RESID 117 (W): H 8.209 8.209 7.973 0.236 RESID 118 (M): N 116.542 116.542 117.798 -1.256 RESID 118 (M): C 177.388 177.388 177.371 0.017 RESID 118 (M): CA 59.236 59.236 57.866 1.370 RESID 118 (M): CB 33.926 33.926 32.623 1.303 RESID 118 (M): H 8.444 8.444 8.377 0.067 RESID 119 (T): N 105.059 105.059 108.481 -3.422 RESID 119 (T): C 173.698 173.698 174.516 -0.818 RESID 119 (T): CA 60.733 60.733 61.765 -1.032 RESID 119 (T): CB 69.513 69.513 69.499 0.014 RESID 119 (T): H 7.846 7.846 7.830 0.016 RESID 120 (H): N 123.771 123.771 124.479 -0.708 RESID 120 (H): CA 56.833 56.833 57.007 -0.174 RESID 120 (H): CB 28.064 28.064 31.286 -3.222 RESID 120 (H): H 7.164 7.164 7.862 -0.698 RESID 121 (N): N 119.903 119.903 120.243 -0.340 RESID 121 (N): C 172.676 172.676 173.411 -0.735 RESID 121 (N): CA 48.856 48.856 50.605 -1.749 RESID 121 (N): CB 39.097 39.097 38.163 0.934 RESID 121 (N): H 7.343 7.343 7.307 0.036 RESID 123 (P): C 177.534 177.534 176.055 1.479 RESID 123 (P): CA 63.741 63.741 63.296 0.445 RESID 123 (P): CB 31.775 31.775 32.271 -0.496 RESID 124 (I): N 122.849 122.849 121.948 0.901 RESID 124 (I): C 176.283 176.283 174.798 1.485 RESID 124 (I): CA 58.730 58.730 57.176 1.554 RESID 124 (I): CB 37.233 37.233 37.892 -0.659 RESID 124 (I): H 8.169 8.169 8.632 -0.463 RESID 125 (P): C 176.868 176.868 178.028 -1.160 RESID 125 (P): CA 62.385 62.385 62.171 0.214 RESID 125 (P): CB 27.782 27.782 29.518 -1.736 RESID 126 (V): N 116.294 116.294 118.343 -2.049 RESID 126 (V): C 176.590 176.590 177.088 -0.498 RESID 126 (V): CA 65.363 65.363 65.411 -0.048 RESID 126 (V): CB 29.835 29.835 31.011 -1.175 RESID 126 (V): H 8.970 8.970 7.982 0.988 RESID 127 (G): N 106.447 106.447 108.261 -1.814 RESID 127 (G): C 174.703 174.703 175.473 -0.770 RESID 127 (G): CA 46.749 46.749 47.275 -0.526 RESID 127 (G): H 7.652 7.652 8.455 -0.803 RESID 128 (E): N 121.623 121.623 122.274 -0.651 RESID 128 (E): C 179.564 179.564 178.777 0.787 RESID 128 (E): CA 57.803 57.803 58.880 -1.077 RESID 128 (E): CB 28.431 28.431 29.295 -0.864 RESID 128 (E): H 7.487 7.487 7.566 -0.079 RESID 129 (I): N 121.512 121.512 119.996 1.516 RESID 129 (I): C 176.160 176.160 177.341 -1.181 RESID 129 (I): CA 64.812 64.812 64.890 -0.078 RESID 129 (I): CB 37.048 37.048 37.498 -0.450 RESID 129 (I): H 7.989 7.989 7.953 0.036 RESID 130 (Y): N 117.173 117.173 119.421 -2.248 RESID 130 (Y): C 178.253 178.253 177.092 1.161 RESID 130 (Y): CA 55.781 55.781 59.821 -4.040 RESID 130 (Y): CB 35.821 35.821 37.793 -1.972 RESID 130 (Y): H 7.165 7.165 7.629 -0.464 RESID 131 (K): N 116.783 116.783 119.425 -2.642 RESID 131 (K): C 177.704 177.704 178.600 -0.896 RESID 131 (K): CA 59.987 59.987 59.735 0.252 RESID 131 (K): CB 31.065 31.065 32.158 -1.093 RESID 131 (K): H 7.893 7.893 7.809 0.084 RESID 132 (R): N 118.109 118.109 119.785 -1.676 RESID 132 (R): C 179.163 179.163 178.609 0.554 RESID 132 (R): CA 59.443 59.443 59.824 -0.381 RESID 132 (R): CB 28.311 28.311 30.007 -1.696 RESID 132 (R): H 7.444 7.444 7.795 -0.351 RESID 133 (W): N 122.208 122.208 118.547 3.661 RESID 133 (W): C 178.412 178.412 178.947 -0.535 RESID 133 (W): CA 57.982 57.982 58.867 -0.885 RESID 133 (W): CB 28.473 28.473 28.596 -0.123 RESID 133 (W): H 7.848 7.848 7.544 0.304 RESID 134 (I): N 119.377 119.377 120.007 -0.630 RESID 134 (I): C 178.229 178.229 178.279 -0.050 RESID 134 (I): CA 64.967 64.967 65.795 -0.828 RESID 134 (I): CB 36.899 36.899 37.475 -0.576 RESID 134 (I): H 8.366 8.366 7.917 0.449 RESID 135 (I): N 121.583 121.583 120.070 1.513 RESID 135 (I): C 178.458 178.458 177.984 0.474 RESID 135 (I): CA 65.759 65.759 65.661 0.098 RESID 135 (I): CB 36.560 36.560 37.651 -1.091 RESID 135 (I): H 8.721 8.721 8.095 0.625 RESID 136 (L): N 122.910 122.910 119.845 3.065 RESID 136 (L): C 180.667 180.667 179.309 1.358 RESID 136 (L): CA 58.390 58.390 58.053 0.337 RESID 136 (L): CB 40.278 40.278 41.267 -0.989 RESID 136 (L): H 8.195 8.195 8.269 -0.074 RESID 137 (G): N 108.295 108.295 107.123 1.172 RESID 137 (G): C 175.559 175.559 176.080 -0.521 RESID 137 (G): CA 47.061 47.061 47.061 -0.000 RESID 137 (G): H 8.105 8.105 7.975 0.130 RESID 138 (L): N 123.082 123.082 122.557 0.525 RESID 138 (L): C 178.850 178.850 178.768 0.082 RESID 138 (L): CA 57.568 57.568 57.817 -0.249 RESID 138 (L): CB 40.986 40.986 41.594 -0.608 RESID 138 (L): H 9.333 9.333 8.356 0.977 RESID 139 (N): N 117.938 117.938 117.662 0.276 RESID 139 (N): C 177.742 177.742 177.537 0.205 RESID 139 (N): CA 56.583 56.583 56.426 0.157 RESID 139 (N): CB 38.574 38.574 38.312 0.262 RESID 139 (N): H 8.607 8.607 8.348 0.259 RESID 140 (K): N 119.634 119.634 120.099 -0.465 RESID 140 (K): C 178.941 178.941 179.191 -0.250 RESID 140 (K): CA 59.532 59.532 59.551 -0.019 RESID 140 (K): CB 31.590 31.590 32.443 -0.853 RESID 140 (K): H 7.489 7.489 7.601 -0.112 RESID 141 (I): N 120.495 120.495 120.180 0.315 RESID 141 (I): C 178.242 178.242 178.328 -0.086 RESID 141 (I): CA 64.715 64.715 65.175 -0.461 RESID 141 (I): CB 37.361 37.361 38.143 -0.782 RESID 141 (I): H 7.820 7.820 7.955 -0.135 RESID 142 (V): N 118.963 118.963 118.707 0.256 RESID 142 (V): C 178.837 178.837 177.369 1.468 RESID 142 (V): CA 65.102 65.102 65.532 -0.431 RESID 142 (V): CB 30.802 30.802 31.449 -0.647 RESID 142 (V): H 8.420 8.420 8.186 0.234 RESID 143 (R): N 118.110 118.110 117.428 0.682 RESID 143 (R): C 177.905 177.905 177.942 -0.037 RESID 143 (R): CA 58.020 58.020 58.840 -0.820 RESID 143 (R): CB 29.103 29.103 30.136 -1.033 RESID 143 (R): H 7.513 7.513 7.901 -0.388 RESID 144 (M): N 118.063 118.063 117.629 0.434 RESID 144 (M): CA 57.002 57.002 57.765 -0.763 RESID 144 (M): CB 31.937 31.937 33.263 -1.326 RESID 144 (M): H 7.708 7.708 7.661 0.047 RESID 150 (I): C 175.950 175.950 177.105 -1.155 RESID 150 (I): CA 54.937 54.937 61.333 -6.396 RESID 151 (L): N 121.739 121.739 122.887 -1.148 RESID 151 (L): C 179.081 179.081 176.972 2.109 RESID 151 (L): CA 57.887 57.887 57.554 0.333 RESID 151 (L): CB 40.276 40.276 42.214 -1.938 RESID 151 (L): H 8.088 8.088 7.644 0.444 RESID 152 (D): N 116.919 116.919 114.291 2.628 RESID 152 (D): CA 54.733 54.733 53.175 1.558 RESID 152 (D): CB 37.577 37.577 40.609 -3.032 RESID 152 (D): H 8.280 8.280 8.475 -0.195 RESID 154 (R): C 175.767 175.767 175.224 0.543 RESID 154 (R): CA 53.765 53.765 54.475 -0.710 RESID 154 (R): CB 31.828 31.828 33.469 -1.641 RESID 155 (Q): N 127.597 127.597 125.996 1.601 RESID 155 (Q): C 177.138 177.138 175.270 1.868 RESID 155 (Q): CA 55.402 55.402 55.832 -0.430 RESID 155 (Q): CB 26.369 26.369 29.375 -3.006 RESID 155 (Q): H 7.702 7.702 7.660 0.042 RESID 156 (G): N 116.971 116.971 112.665 4.306 RESID 156 (G): C 173.487 173.487 175.007 -1.520 RESID 156 (G): CA 44.620 44.620 43.018 1.602 RESID 156 (G): H 9.766 9.766 8.473 1.293 RESID 157 (P): C 177.024 177.024 176.975 0.049 RESID 157 (P): CA 65.236 65.236 64.671 0.565 RESID 158 (K): N 115.398 115.398 114.115 1.283 RESID 158 (K): C 175.647 175.647 175.802 -0.155 RESID 158 (K): CA 53.552 53.552 55.015 -1.463 RESID 158 (K): CB 31.288 31.288 32.883 -1.595 RESID 158 (K): H 8.449 8.449 7.917 0.532 RESID 159 (E): N 126.015 126.015 123.196 2.819 RESID 159 (E): C 174.613 174.613 174.880 -0.267 RESID 159 (E): CA 53.094 53.094 53.693 -0.599 RESID 159 (E): CB 30.960 30.960 29.372 1.588 RESID 159 (E): H 6.965 6.965 7.563 -0.598 RESID 160 (P): C 177.549 177.549 177.260 0.289 RESID 160 (P): CA 62.981 62.981 63.194 -0.213 RESID 160 (P): CB 31.569 31.569 32.190 -0.621 RESID 161 (F): N 128.330 128.330 124.878 3.452 RESID 161 (F): C 176.802 176.802 176.891 -0.089 RESID 161 (F): CA 62.509 62.509 62.348 0.161 RESID 161 (F): CB 38.425 38.425 39.737 -1.312 RESID 161 (F): H 9.365 9.365 9.153 0.212 RESID 162 (R): N 115.935 115.935 117.643 -1.708 RESID 162 (R): C 177.306 177.306 177.792 -0.486 RESID 162 (R): CA 59.309 59.309 59.203 0.106 RESID 162 (R): CB 28.973 28.973 29.055 -0.082 RESID 162 (R): H 8.955 8.955 8.485 0.470 RESID 163 (D): N 119.341 119.341 120.882 -1.541 RESID 163 (D): C 178.200 178.200 178.051 0.149 RESID 163 (D): CA 56.673 56.673 56.854 -0.181 RESID 163 (D): CB 39.404 39.404 40.451 -1.047 RESID 163 (D): H 6.915 6.915 7.768 -0.853 RESID 164 (Y): N 124.517 124.517 122.071 2.446 RESID 164 (Y): C 176.010 176.010 176.947 -0.937 RESID 164 (Y): CA 59.022 59.022 61.144 -2.122 RESID 164 (Y): CB 37.334 37.334 38.257 -0.923 RESID 164 (Y): H 7.449 7.449 7.616 -0.167 RESID 165 (V): N 120.308 120.308 118.649 1.659 RESID 165 (V): C 177.809 177.809 178.062 -0.253 RESID 165 (V): CA 66.119 66.119 66.981 -0.862 RESID 165 (V): CB 30.516 30.516 30.472 0.044 RESID 165 (V): H 8.233 8.233 7.984 0.249 RESID 166 (D): N 118.556 118.556 119.798 -1.242 RESID 166 (D): C 178.967 178.967 178.541 0.426 RESID 166 (D): CA 57.397 57.397 57.497 -0.100 RESID 166 (D): CB 40.402 40.402 40.703 -0.301 RESID 166 (D): H 7.477 7.477 7.792 -0.315 RESID 167 (R): N 119.305 119.305 119.938 -0.633 RESID 167 (R): C 179.130 179.130 178.376 0.754 RESID 167 (R): CA 59.632 59.632 58.528 1.104 RESID 167 (R): CB 29.301 29.301 29.529 -0.228 RESID 167 (R): H 7.763 7.763 7.882 -0.119 RESID 168 (F): N 124.615 124.615 120.510 4.105 RESID 168 (F): CA 61.879 61.879 62.098 -0.219 RESID 168 (F): H 8.964 8.964 8.479 0.485 RESID 193 (N): C 175.073 175.073 173.975 1.098 RESID 193 (N): CA 52.412 52.412 52.861 -0.449 RESID 193 (N): CB 37.527 37.527 39.400 -1.873 RESID 194 (A): N 124.930 124.930 122.411 2.519 RESID 194 (A): C 175.707 175.707 176.960 -1.253 RESID 194 (A): CA 51.299 51.299 52.062 -0.763 RESID 194 (A): CB 17.885 17.885 19.714 -1.829 RESID 194 (A): H 7.170 7.170 7.450 -0.280 RESID 195 (N): N 119.594 119.594 119.631 -0.037 RESID 195 (N): C 172.979 172.979 175.314 -2.335 RESID 195 (N): CA 50.967 50.967 51.882 -0.915 RESID 195 (N): CB 34.808 34.808 37.182 -2.374 RESID 195 (N): H 8.983 8.983 8.157 0.826 RESID 196 (P): C 178.957 178.957 178.090 0.867 RESID 196 (P): CA 66.313 66.313 66.228 0.085 RESID 196 (P): CB 31.188 31.188 31.764 -0.576 RESID 197 (D): N 115.874 115.874 116.530 -0.656 RESID 197 (D): C 179.114 179.114 178.431 0.683 RESID 197 (D): CA 56.882 56.882 56.599 0.283 RESID 197 (D): CB 40.320 40.320 40.416 -0.096 RESID 197 (D): H 7.625 7.625 8.572 -0.947 RESID 198 (C): N 116.924 116.924 119.850 -2.926 RESID 198 (C): C 176.465 176.465 176.040 0.425 RESID 198 (C): CA 63.169 63.169 61.527 1.642 RESID 198 (C): CB 27.167 27.167 28.032 -0.865 RESID 198 (C): H 8.464 8.464 9.172 -0.708 RESID 199 (K): N 122.133 122.133 121.244 0.889 RESID 199 (K): C 178.115 178.115 178.546 -0.431 RESID 199 (K): CA 60.964 60.964 60.054 0.910 RESID 199 (K): CB 31.361 31.361 32.386 -1.025 RESID 199 (K): H 9.412 9.412 8.594 0.818 RESID 200 (T): N 113.262 113.262 113.124 0.138 RESID 200 (T): C 176.415 176.415 176.486 -0.071 RESID 200 (T): CA 66.219 66.219 65.812 0.407 RESID 200 (T): CB 68.297 68.297 68.513 -0.216 RESID 200 (T): H 7.494 7.494 7.734 -0.240 RESID 201 (I): N 122.732 122.732 121.628 1.104 RESID 201 (I): C 178.415 178.415 178.459 -0.044 RESID 201 (I): CA 63.967 63.967 62.680 1.287 RESID 201 (I): CB 37.242 37.242 37.036 0.206 RESID 201 (I): H 6.728 6.728 7.108 -0.380 RESID 202 (L): N 119.251 119.251 120.608 -1.357 RESID 202 (L): C 180.658 180.658 179.140 1.518 RESID 202 (L): CA 57.064 57.064 57.873 -0.809 RESID 202 (L): CB 40.987 40.987 41.321 -0.334 RESID 202 (L): H 8.385 8.385 8.546 -0.161 RESID 203 (K): N 119.240 119.240 118.770 0.470 RESID 203 (K): C 178.347 178.347 177.068 1.279 RESID 203 (K): CA 58.297 58.297 58.047 0.250 RESID 203 (K): CB 30.704 30.704 32.495 -1.791 RESID 203 (K): H 8.395 8.395 8.490 -0.095 RESID 204 (A): N 120.584 120.584 121.217 -0.633 RESID 204 (A): C 178.811 178.811 177.561 1.250 RESID 204 (A): CA 52.939 52.939 51.784 1.155 RESID 204 (A): CB 17.462 17.462 19.308 -1.846 RESID 204 (A): H 7.115 7.115 7.427 -0.312 RESID 205 (L): N 118.684 118.684 120.434 -1.750 RESID 205 (L): C 178.468 178.468 177.433 1.035 RESID 205 (L): CA 55.890 55.890 54.342 1.548 RESID 205 (L): CB 41.404 41.404 42.402 -0.998 RESID 205 (L): H 7.352 7.352 7.239 0.113 RESID 206 (G): N 104.984 104.984 107.454 -2.470 RESID 206 (G): C 171.732 171.732 174.927 -3.195 RESID 206 (G): CA 43.912 43.912 44.329 -0.417 RESID 206 (G): H 7.381 7.381 8.431 -1.050 RESID 207 (P): C 178.227 178.227 177.608 0.619 RESID 207 (P): CA 63.017 63.017 63.912 -0.895 RESID 207 (P): CB 30.945 30.945 32.104 -1.159 RESID 208 (G): N 110.320 110.320 107.055 3.265 RESID 208 (G): C 174.622 174.622 173.607 1.015 RESID 208 (G): CA 44.911 44.911 44.475 0.436 RESID 208 (G): H 8.686 8.686 8.294 0.392 RESID 209 (A): N 123.707 123.707 124.875 -1.168 RESID 209 (A): C 177.737 177.737 177.421 0.316 RESID 209 (A): CA 52.003 52.003 52.569 -0.566 RESID 209 (A): CB 18.744 18.744 19.241 -0.497 RESID 209 (A): H 7.150 7.150 7.856 -0.706 RESID 210 (T): N 113.619 113.619 114.681 -1.062 RESID 210 (T): C 175.876 175.876 176.132 -0.256 RESID 210 (T): CA 60.024 60.024 60.812 -0.788 RESID 210 (T): CB 70.901 70.901 70.284 0.617 RESID 210 (T): H 8.527 8.527 7.902 0.625 RESID 211 (L): N 122.955 122.955 124.311 -1.356 RESID 211 (L): C 179.156 179.156 179.312 -0.156 RESID 211 (L): CA 57.708 57.708 58.388 -0.680 RESID 211 (L): CB 40.105 40.105 41.555 -1.450 RESID 211 (L): H 8.744 8.744 8.724 0.020 RESID 212 (E): N 117.895 117.895 119.369 -1.474 RESID 212 (E): C 179.562 179.562 178.871 0.691 RESID 212 (E): CA 59.890 59.890 59.784 0.106 RESID 212 (E): CB 28.175 28.175 29.273 -1.098 RESID 212 (E): H 8.475 8.475 8.713 -0.238 RESID 213 (E): N 120.952 120.952 119.370 1.582 RESID 213 (E): C 180.145 180.145 179.116 1.029 RESID 213 (E): CA 58.972 58.972 58.943 0.029 RESID 213 (E): CB 28.702 28.702 29.117 -0.415 RESID 213 (E): H 7.697 7.697 7.578 0.119 RESID 214 (M): N 120.336 120.336 119.627 0.709 RESID 214 (M): C 177.479 177.479 178.422 -0.943 RESID 214 (M): CA 59.799 59.799 59.858 -0.060 RESID 214 (M): CB 32.189 32.189 32.576 -0.387 RESID 214 (M): H 8.425 8.425 8.411 0.014 RESID 215 (M): N 117.288 117.288 119.396 -2.108 RESID 215 (M): C 179.727 179.727 178.108 1.619 RESID 215 (M): CA 58.940 58.940 58.389 0.550 RESID 215 (M): CB 31.779 31.779 31.995 -0.216 RESID 215 (M): H 8.724 8.724 8.383 0.341 RESID 216 (T): N 117.071 117.071 115.323 1.748 RESID 216 (T): C 176.723 176.723 177.240 -0.517 RESID 216 (T): CA 66.075 66.075 66.762 -0.687 RESID 216 (T): CB 68.086 68.086 68.667 -0.581 RESID 216 (T): H 8.249 8.249 8.001 0.248 RESID 217 (A): N 123.326 123.326 124.725 -1.399 RESID 217 (A): C 179.598 179.598 178.632 0.966 RESID 217 (A): CA 54.428 54.428 54.429 -0.001 RESID 217 (A): CB 18.026 18.026 18.570 -0.544 RESID 217 (A): H 7.888 7.888 8.225 -0.337 RESID 218 (C): N 111.345 111.345 116.283 -4.938 RESID 218 (C): C 175.569 175.569 173.903 1.666 RESID 218 (C): CA 59.945 59.945 58.436 1.509 RESID 218 (C): CB 27.627 27.627 28.001 -0.374 RESID 218 (C): H 7.323 7.323 7.679 -0.356 RESID 219 (Q): N 122.489 122.489 121.491 0.998 RESID 219 (Q): C 176.515 176.515 176.339 0.176 RESID 219 (Q): CA 57.867 57.867 57.273 0.594 RESID 219 (Q): CB 27.685 27.685 28.923 -1.238 RESID 219 (Q): H 7.449 7.449 7.383 0.066 RESID 220 (G): N 109.961 109.961 113.334 -3.373 RESID 220 (G): C 174.537 174.537 173.817 0.720 RESID 220 (G): CA 44.908 44.908 45.397 -0.489 RESID 220 (G): H 8.537 8.537 8.644 -0.107 N HA C CA CB H RESID 3 (V): -0.746 ----- -0.203 -0.767 -1.880 -0.141 RESID 4 (Q): -1.302 ----- 1.137 -0.098 -1.016 -0.314 RESID 5 (N): 1.451 ----- 0.044 -2.827 -1.113 -0.113 RESID 6 (L): -3.179 ----- 0.966 -0.374 -1.323 -0.547 RESID 7 (Q): -0.986 ----- -0.180 0.276 -0.199 -0.388 RESID 8 (G): 2.238 ----- 0.143 -0.120 ----- 0.476 RESID 9 (Q): 1.530 ----- -0.231 -1.403 -0.571 -0.140 RESID 10 (M): -1.309 ----- -0.489 -0.894 -1.337 -0.234 RESID 11 (V): 0.993 ----- -0.115 0.287 -0.760 0.149 RESID 12 (H): 3.967 ----- ----- 2.861 1.393 0.609 RESID 13 (Q): 1.505 ----- -0.786 -0.575 1.242 -0.257 RESID 14 (A): -2.706 ----- 0.056 -0.287 -1.613 -0.131 RESID 15 (I): 2.918 ----- -1.565 0.486 0.022 -0.208 RESID 16 (S): 2.787 ----- -0.160 -1.056 -1.262 0.134 RESID 17 (P): ----- ----- 0.837 -0.070 -0.696 ----- RESID 18 (R): 0.215 ----- 1.022 -1.343 -0.939 0.175 RESID 19 (T): 4.245 ----- -0.590 0.176 -0.590 0.281 RESID 20 (L): -1.650 ----- -1.020 -0.285 -1.279 -0.595 RESID 21 (N): -1.226 ----- -0.159 -0.530 -0.347 0.184 RESID 22 (A): -1.255 ----- ----- -0.713 -0.749 -0.346 RESID 23 (W): ----- ----- -2.290 -2.205 ----- ----- RESID 24 (V): 0.100 ----- 0.220 0.180 -0.741 0.073 RESID 25 (K): -2.999 ----- -0.293 -0.991 -1.561 0.100 RESID 26 (V): ----- ----- -0.449 -1.131 ----- ----- RESID 27 (V): 1.220 ----- 1.342 -0.764 ----- -0.108 RESID 28 (E): 1.593 ----- -0.793 -0.336 -0.474 0.633 RESID 29 (E): -2.403 ----- -0.125 0.076 -0.190 -0.017 RESID 30 (K): -4.345 ----- 1.088 1.030 1.481 -0.006 RESID 31 (A): 0.265 ----- -2.586 -1.726 -1.864 0.521 RESID 32 (F): -2.785 ----- 0.019 1.872 -1.310 -0.865 RESID 33 (S): -3.743 ----- -1.194 -0.503 -0.378 -0.393 RESID 34 (P): ----- ----- 0.180 0.219 -0.999 ----- RESID 35 (E): 0.200 ----- -1.362 -0.727 0.172 -0.311 RESID 36 (V): -2.657 ----- -0.924 -1.435 -0.881 0.227 RESID 37 (I): -0.863 ----- 0.406 0.175 -1.472 -0.086 RESID 38 (P): ----- ----- 1.338 -1.086 -1.762 ----- RESID 39 (M): -0.841 ----- -1.095 0.067 -0.742 -0.593 RESID 40 (F): 0.525 ----- 1.007 0.120 -1.203 -0.105 RESID 41 (S): -0.665 ----- -0.665 1.067 ----- 0.253 RESID 42 (A): -2.223 ----- 0.330 -0.505 -1.202 0.170 RESID 43 (L): ----- ----- -0.966 -1.303 ----- ----- RESID 44 (S): -0.555 ----- 0.653 -0.291 -0.459 -0.299 RESID 45 (E): 2.515 ----- 1.225 -0.088 -1.478 -0.020 RESID 46 (G): 4.186 ----- 0.289 0.444 ----- 0.762 RESID 47 (A): -4.621 ----- 1.185 0.671 -0.116 -0.076 RESID 48 (T): -6.744 ----- 0.075 -0.913 0.598 0.623 RESID 49 (P): ----- ----- -1.474 0.382 -1.876 ----- RESID 50 (Q): -1.030 ----- 1.044 0.624 0.084 0.376 RESID 51 (D): -0.084 ----- -0.762 -0.064 0.250 0.248 RESID 52 (L): 1.032 ----- 0.080 -0.250 -2.402 -0.314 RESID 53 (N): 0.699 ----- 0.678 0.121 -0.649 0.173 RESID 54 (T): 2.357 ----- 0.379 0.369 -1.270 0.445 RESID 55 (M): 0.841 ----- 0.597 1.957 0.370 -0.013 RESID 56 (L): 1.989 ----- -0.754 0.381 -1.271 0.578 RESID 57 (N): -2.073 ----- -0.789 -1.762 -1.139 -0.248 RESID 58 (T): -3.866 ----- -0.804 -1.722 -0.086 -0.390 RESID 59 (V): 3.758 ----- -0.135 2.748 -0.302 -0.248 RESID 60 (G): 2.178 ----- -0.764 -2.273 ----- 0.729 RESID 61 (G): 1.001 ----- -1.413 -0.948 ----- -0.054 RESID 62 (H): -3.118 ----- ----- -0.193 0.165 0.705 RESID 63 (Q): -5.554 ----- 1.609 0.453 -1.271 0.421 RESID 64 (A): -0.144 ----- 1.647 -0.028 -1.053 0.100 RESID 65 (A): 1.394 ----- 0.194 -0.403 -0.919 0.052 RESID 66 (M): -3.165 ----- 1.287 -1.948 -2.233 -0.162 RESID 67 (Q): 1.290 ----- 0.038 -0.772 -1.898 -0.110 RESID 68 (M): 0.544 ----- 0.850 -0.943 -0.876 -0.148 RESID 69 (L): 3.388 ----- -0.336 0.539 -0.533 -0.104 RESID 70 (K): -0.663 ----- 0.164 -0.838 -1.470 -0.057 RESID 71 (E): 1.466 ----- 0.057 -0.124 -0.705 0.209 RESID 72 (T): 0.028 ----- -0.661 -0.096 -0.304 0.040 RESID 73 (I): 0.529 ----- -0.692 -0.119 -0.848 -0.323 RESID 74 (N): -1.287 ----- 1.555 -0.709 -1.182 -0.367 RESID 75 (E): 1.934 ----- 0.798 -0.767 -1.197 0.020 RESID 76 (E): 2.177 ----- 0.946 -0.790 -2.296 -0.003 RESID 77 (A): 2.816 ----- -0.321 -0.559 -1.457 0.274 RESID 78 (A): -0.905 ----- 1.993 -0.520 -1.497 -0.223 RESID 79 (E): 1.550 ----- 0.337 -0.313 -1.258 0.031 RESID 80 (W): 0.196 ----- 1.540 0.685 -0.827 -0.249 RESID 81 (D): 1.918 ----- -0.003 -0.106 -0.889 -0.009 RESID 82 (R): 1.558 ----- 0.088 0.387 -0.688 0.422 RESID 83 (L): -1.783 ----- -0.310 -1.111 -0.985 -0.360 RESID 84 (H): 1.459 ----- ----- -0.025 -2.207 -0.417 RESID 85 (P): ----- ----- 0.277 0.065 -1.515 ----- RESID 86 (V): -0.961 ----- 0.919 -1.499 -0.613 -0.192 RESID 87 (H): -2.550 ----- ----- -0.104 -2.272 0.114 RESID 88 (A): -1.686 ----- -0.720 -0.508 -0.700 -0.150 RESID 89 (G): 0.452 ----- -1.356 -0.084 ----- 0.347 RESID 90 (P): ----- ----- 0.842 -0.218 -1.256 ----- RESID 91 (I): 0.171 ----- -0.337 -0.046 -0.248 0.033 RESID 92 (A): 0.132 ----- -1.885 -0.847 -1.468 -0.101 RESID 93 (P): ----- ----- 1.002 -0.947 -1.251 ----- RESID 94 (G): 8.498 ----- 0.469 0.025 ----- 0.470 RESID 95 (Q): 1.264 ----- 0.035 -0.024 -2.357 -0.060 RESID 96 (M): 1.182 ----- 0.777 -0.431 -1.288 0.063 RESID 97 (R): -2.378 ----- -1.091 -1.622 -2.184 0.102 RESID 98 (E): -1.656 ----- -0.602 -0.933 -0.914 -0.056 RESID 99 (P): ----- ----- 1.052 0.238 ----- ----- RESID 100 (R): 0.811 ----- 0.221 -2.164 -2.322 1.381 RESID 101 (G): 9.090 ----- 0.012 0.231 ----- 2.386 RESID 102 (S): -0.643 ----- 0.700 -1.124 -1.265 0.592 RESID 103 (D): 0.303 ----- 1.849 -0.671 0.151 -0.093 RESID 104 (I): 7.099 ----- -3.807 1.259 -1.702 -0.068 RESID 105 (A): -5.679 ----- -0.324 -1.475 -1.548 -0.642 RESID 106 (G): -4.189 ----- -1.652 -0.905 ----- -0.435 RESID 107 (T): -1.963 ----- 1.289 -1.758 -0.743 0.280 RESID 108 (T): -5.506 ----- -1.032 -0.712 -0.946 -0.505 RESID 109 (S): -4.429 ----- 0.517 -3.555 -0.402 -0.853 RESID 110 (T): -1.412 ----- 0.084 -1.292 0.233 0.137 RESID 111 (L): 0.590 ----- -0.855 -0.556 -0.719 0.232 RESID 112 (Q): -1.805 ----- 1.172 -0.350 -0.943 -0.632 RESID 113 (E): 1.161 ----- -1.316 -0.747 -0.873 -0.044 RESID 114 (Q): -1.186 ----- -0.400 0.120 -1.993 -0.207 RESID 115 (I): -1.562 ----- 1.398 0.155 -0.331 -0.053 RESID 116 (G): 3.285 ----- -0.199 -0.081 ----- -0.059 RESID 117 (W): -0.738 ----- -0.014 3.074 -2.289 0.236 RESID 118 (M): -1.256 ----- 0.017 1.370 1.303 0.067 RESID 119 (T): -3.422 ----- -0.818 -1.032 0.014 0.016 RESID 120 (H): -0.708 ----- ----- -0.174 -3.222 -0.698 RESID 121 (N): -0.340 ----- -0.735 -1.749 0.934 0.036 RESID 123 (P): ----- ----- 1.479 0.445 -0.496 ----- RESID 124 (I): 0.901 ----- 1.485 1.554 -0.659 -0.463 RESID 125 (P): ----- ----- -1.160 0.214 -1.736 ----- RESID 126 (V): -2.049 ----- -0.498 -0.048 -1.175 0.988 RESID 127 (G): -1.814 ----- -0.770 -0.526 ----- -0.803 RESID 128 (E): -0.651 ----- 0.787 -1.077 -0.864 -0.079 RESID 129 (I): 1.516 ----- -1.181 -0.078 -0.450 0.036 RESID 130 (Y): -2.248 ----- 1.161 -4.040 -1.972 -0.464 RESID 131 (K): -2.642 ----- -0.896 0.252 -1.093 0.084 RESID 132 (R): -1.676 ----- 0.554 -0.381 -1.696 -0.351 RESID 133 (W): 3.661 ----- -0.535 -0.885 -0.123 0.304 RESID 134 (I): -0.630 ----- -0.050 -0.828 -0.576 0.449 RESID 135 (I): 1.513 ----- 0.474 0.098 -1.091 0.625 RESID 136 (L): 3.065 ----- 1.358 0.337 -0.989 -0.074 RESID 137 (G): 1.172 ----- -0.521 -0.000 ----- 0.130 RESID 138 (L): 0.525 ----- 0.082 -0.249 -0.608 0.977 RESID 139 (N): 0.276 ----- 0.205 0.157 0.262 0.259 RESID 140 (K): -0.465 ----- -0.250 -0.019 -0.853 -0.112 RESID 141 (I): 0.315 ----- -0.086 -0.461 -0.782 -0.135 RESID 142 (V): 0.256 ----- 1.468 -0.431 -0.647 0.234 RESID 143 (R): 0.682 ----- -0.037 -0.820 -1.033 -0.388 RESID 144 (M): 0.434 ----- ----- -0.763 -1.326 0.047 RESID 150 (I): ----- ----- -1.155 -6.396 ----- ----- RESID 151 (L): -1.148 ----- 2.109 0.333 -1.938 0.444 RESID 152 (D): 2.628 ----- ----- 1.558 -3.032 -0.195 RESID 154 (R): ----- ----- 0.543 -0.710 -1.641 ----- RESID 155 (Q): 1.601 ----- 1.868 -0.430 -3.006 0.042 RESID 156 (G): 4.306 ----- -1.520 1.602 ----- 1.293 RESID 157 (P): ----- ----- 0.049 0.565 ----- ----- RESID 158 (K): 1.283 ----- -0.155 -1.463 -1.595 0.532 RESID 159 (E): 2.819 ----- -0.267 -0.599 1.588 -0.598 RESID 160 (P): ----- ----- 0.289 -0.213 -0.621 ----- RESID 161 (F): 3.452 ----- -0.089 0.161 -1.312 0.212 RESID 162 (R): -1.708 ----- -0.486 0.106 -0.082 0.470 RESID 163 (D): -1.541 ----- 0.149 -0.181 -1.047 -0.853 RESID 164 (Y): 2.446 ----- -0.937 -2.122 -0.923 -0.167 RESID 165 (V): 1.659 ----- -0.253 -0.862 0.044 0.249 RESID 166 (D): -1.242 ----- 0.426 -0.100 -0.301 -0.315 RESID 167 (R): -0.633 ----- 0.754 1.104 -0.228 -0.119 RESID 168 (F): 4.105 ----- ----- -0.219 ----- 0.485 RESID 193 (N): ----- ----- 1.098 -0.449 -1.873 ----- RESID 194 (A): 2.519 ----- -1.253 -0.763 -1.829 -0.280 RESID 195 (N): -0.037 ----- -2.335 -0.915 -2.374 0.826 RESID 196 (P): ----- ----- 0.867 0.085 -0.576 ----- RESID 197 (D): -0.656 ----- 0.683 0.283 -0.096 -0.947 RESID 198 (C): -2.926 ----- 0.425 1.642 -0.865 -0.708 RESID 199 (K): 0.889 ----- -0.431 0.910 -1.025 0.818 RESID 200 (T): 0.138 ----- -0.071 0.407 -0.216 -0.240 RESID 201 (I): 1.104 ----- -0.044 1.287 0.206 -0.380 RESID 202 (L): -1.357 ----- 1.518 -0.809 -0.334 -0.161 RESID 203 (K): 0.470 ----- 1.279 0.250 -1.791 -0.095 RESID 204 (A): -0.633 ----- 1.250 1.155 -1.846 -0.312 RESID 205 (L): -1.750 ----- 1.035 1.548 -0.998 0.113 RESID 206 (G): -2.470 ----- -3.195 -0.417 ----- -1.050 RESID 207 (P): ----- ----- 0.619 -0.895 -1.159 ----- RESID 208 (G): 3.265 ----- 1.015 0.436 ----- 0.392 RESID 209 (A): -1.168 ----- 0.316 -0.566 -0.497 -0.706 RESID 210 (T): -1.062 ----- -0.256 -0.788 0.617 0.625 RESID 211 (L): -1.356 ----- -0.156 -0.680 -1.450 0.020 RESID 212 (E): -1.474 ----- 0.691 0.106 -1.098 -0.238 RESID 213 (E): 1.582 ----- 1.029 0.029 -0.415 0.119 RESID 214 (M): 0.709 ----- -0.943 -0.060 -0.387 0.014 RESID 215 (M): -2.108 ----- 1.619 0.550 -0.216 0.341 RESID 216 (T): 1.748 ----- -0.517 -0.687 -0.581 0.248 RESID 217 (A): -1.399 ----- 0.966 -0.001 -0.544 -0.337 RESID 218 (C): -4.938 ----- 1.666 1.509 -0.374 -0.356 RESID 219 (Q): 0.998 ----- 0.176 0.594 -1.238 0.066 RESID 220 (G): -3.373 ----- 0.720 -0.489 ----- -0.107 DATA CS_STAT_INFO N RMS: 2.480 ppm Count: 168 Average Difference: 0.020 +/- 2.487 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.998 ppm Count: 179 Average Difference: -0.057 +/- 0.999 ppm DATA CS_STAT_INFO CA RMS: 1.118 ppm Count: 188 Average Difference: 0.294 +/- 1.082 ppm DATA CS_STAT_INFO CB RMS: 1.278 ppm Count: 164 Average Difference: 0.928 +/- 0.881 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 168 Average Difference: -0.017 +/- 0.453 ppm ############################################################################ For conformer 36: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 118.272 3.525 RESID 2 (I): C 175.076 175.076 174.372 0.704 RESID 2 (I): CA 60.065 60.065 58.575 1.490 RESID 2 (I): CB 36.922 36.922 39.863 -2.941 RESID 2 (I): H 8.833 8.833 8.089 0.744 RESID 3 (V): N 123.386 123.386 124.059 -0.673 RESID 3 (V): C 173.600 173.600 173.996 -0.396 RESID 3 (V): CA 58.889 58.889 60.264 -1.375 RESID 3 (V): CB 34.329 34.329 36.305 -1.976 RESID 3 (V): H 8.866 8.866 8.969 -0.103 RESID 4 (Q): N 122.509 122.509 122.072 0.437 RESID 4 (Q): C 176.878 176.878 176.150 0.728 RESID 4 (Q): CA 54.598 54.598 54.487 0.111 RESID 4 (Q): CB 29.830 29.830 30.510 -0.680 RESID 4 (Q): H 8.295 8.295 8.490 -0.195 RESID 5 (N): N 124.919 124.919 123.130 1.789 RESID 5 (N): C 177.265 177.265 177.307 -0.042 RESID 5 (N): CA 50.735 50.735 53.442 -2.707 RESID 5 (N): CB 38.044 38.044 38.934 -0.890 RESID 5 (N): H 8.826 8.826 8.921 -0.095 RESID 6 (L): N 119.054 119.054 122.983 -3.929 RESID 6 (L): C 178.117 178.117 177.103 1.014 RESID 6 (L): CA 57.091 57.091 57.446 -0.355 RESID 6 (L): CB 40.486 40.486 41.509 -1.023 RESID 6 (L): H 8.122 8.122 8.660 -0.538 RESID 7 (Q): N 116.418 116.418 117.057 -0.639 RESID 7 (Q): C 176.219 176.219 176.189 0.030 RESID 7 (Q): CA 55.744 55.744 55.645 0.099 RESID 7 (Q): CB 27.704 27.704 28.367 -0.663 RESID 7 (Q): H 7.508 7.508 7.922 -0.414 RESID 8 (G): N 108.195 108.195 106.137 2.058 RESID 8 (G): C 174.173 174.173 173.564 0.609 RESID 8 (G): CA 44.989 44.989 44.963 0.026 RESID 8 (G): H 8.030 8.030 7.692 0.338 RESID 9 (Q): N 120.479 120.479 119.455 1.024 RESID 9 (Q): C 175.131 175.131 175.368 -0.237 RESID 9 (Q): CA 53.889 53.889 55.246 -1.357 RESID 9 (Q): CB 28.735 28.735 29.586 -0.851 RESID 9 (Q): H 7.856 7.856 8.012 -0.156 RESID 10 (M): N 121.290 121.290 124.316 -3.026 RESID 10 (M): C 175.928 175.928 175.682 0.246 RESID 10 (M): CA 53.759 53.759 55.354 -1.595 RESID 10 (M): CB 30.347 30.347 31.651 -1.304 RESID 10 (M): H 8.403 8.403 8.533 -0.130 RESID 11 (V): N 120.364 120.364 121.449 -1.085 RESID 11 (V): C 174.208 174.208 173.735 0.473 RESID 11 (V): CA 59.235 59.235 58.541 0.694 RESID 11 (V): CB 34.606 34.606 36.633 -2.027 RESID 11 (V): H 9.036 9.036 8.760 0.276 RESID 12 (H): N 121.877 121.877 123.524 -1.647 RESID 12 (H): CA 56.827 56.827 56.433 0.394 RESID 12 (H): CB 31.713 31.713 30.673 1.040 RESID 12 (H): H 8.642 8.642 8.697 -0.055 RESID 13 (Q): N 126.102 126.102 126.743 -0.641 RESID 13 (Q): C 173.703 173.703 174.362 -0.659 RESID 13 (Q): CA 53.626 53.626 54.357 -0.731 RESID 13 (Q): CB 31.524 31.524 30.874 0.650 RESID 13 (Q): H 7.905 7.905 7.967 -0.062 RESID 14 (A): N 125.798 125.798 126.272 -0.474 RESID 14 (A): C 178.115 178.115 177.869 0.246 RESID 14 (A): CA 51.739 51.739 52.262 -0.523 RESID 14 (A): CB 18.009 18.009 19.608 -1.599 RESID 14 (A): H 8.248 8.248 8.404 -0.156 RESID 15 (I): N 121.853 121.853 122.440 -0.587 RESID 15 (I): C 174.670 174.670 176.802 -2.132 RESID 15 (I): CA 61.604 61.604 61.095 0.509 RESID 15 (I): CB 37.613 37.613 37.361 0.251 RESID 15 (I): H 8.207 8.207 8.510 -0.303 RESID 16 (S): N 123.681 123.681 123.450 0.231 RESID 16 (S): C 174.298 174.298 174.193 0.105 RESID 16 (S): CA 55.823 55.823 57.375 -1.552 RESID 16 (S): CB 63.057 63.057 63.654 -0.597 RESID 16 (S): H 8.391 8.391 8.440 -0.049 RESID 17 (P): C 178.827 178.827 178.318 0.509 RESID 17 (P): CA 65.038 65.038 65.441 -0.403 RESID 17 (P): CB 31.142 31.142 31.868 -0.726 RESID 18 (R): N 116.467 116.467 117.226 -0.759 RESID 18 (R): C 179.351 179.351 178.612 0.739 RESID 18 (R): CA 58.853 58.853 59.836 -0.982 RESID 18 (R): CB 28.926 28.926 29.867 -0.941 RESID 18 (R): H 7.914 7.914 8.649 -0.735 RESID 19 (T): N 119.838 119.838 118.493 1.345 RESID 19 (T): C 175.796 175.796 176.475 -0.679 RESID 19 (T): CA 65.919 65.919 66.555 -0.636 RESID 19 (T): CB 67.762 67.762 68.631 -0.869 RESID 19 (T): H 7.620 7.620 7.337 0.283 RESID 20 (L): N 121.383 121.383 122.833 -1.450 RESID 20 (L): C 178.591 178.591 178.400 0.191 RESID 20 (L): CA 57.802 57.802 58.291 -0.489 RESID 20 (L): CB 40.426 40.426 41.877 -1.451 RESID 20 (L): H 7.963 7.963 8.489 -0.526 RESID 21 (N): N 116.284 116.284 117.670 -1.386 RESID 21 (N): C 177.526 177.526 177.639 -0.113 RESID 21 (N): CA 55.679 55.679 55.948 -0.269 RESID 21 (N): CB 37.657 37.657 38.145 -0.487 RESID 21 (N): H 8.518 8.518 8.348 0.170 RESID 22 (A): N 122.464 122.464 123.408 -0.944 RESID 22 (A): CA 54.486 54.486 55.185 -0.699 RESID 22 (A): CB 17.409 17.409 18.138 -0.729 RESID 22 (A): H 7.686 7.686 7.953 -0.267 RESID 23 (W): C 175.906 175.906 178.084 -2.178 RESID 23 (W): CA 58.118 58.118 60.016 -1.898 RESID 24 (V): N 118.364 118.364 119.529 -1.165 RESID 24 (V): C 178.306 178.306 177.470 0.836 RESID 24 (V): CA 66.121 66.121 65.781 0.340 RESID 24 (V): CB 30.675 30.675 31.800 -1.125 RESID 24 (V): H 8.211 8.211 8.201 0.010 RESID 25 (K): N 118.058 118.058 120.499 -2.441 RESID 25 (K): C 178.704 178.704 178.495 0.209 RESID 25 (K): CA 58.386 58.386 58.329 0.057 RESID 25 (K): CB 30.792 30.792 31.767 -0.975 RESID 25 (K): H 7.664 7.664 7.537 0.127 RESID 26 (V): C 177.469 177.469 177.947 -0.478 RESID 26 (V): CA 65.601 65.601 66.850 -1.249 RESID 27 (V): N 120.450 120.450 119.092 1.358 RESID 27 (V): C 179.017 179.017 177.771 1.246 RESID 27 (V): CA 65.332 65.332 66.262 -0.930 RESID 27 (V): H 7.267 7.267 7.359 -0.092 RESID 28 (E): N 120.013 120.013 118.955 1.058 RESID 28 (E): C 178.548 178.548 179.329 -0.781 RESID 28 (E): CA 58.829 58.829 59.422 -0.593 RESID 28 (E): CB 28.996 28.996 29.577 -0.581 RESID 28 (E): H 8.152 8.152 7.552 0.600 RESID 29 (E): N 116.341 116.341 117.761 -1.420 RESID 29 (E): C 178.425 178.425 178.610 -0.185 RESID 29 (E): CA 58.074 58.074 57.787 0.287 RESID 29 (E): CB 29.963 29.963 30.297 -0.334 RESID 29 (E): H 8.016 8.016 8.060 -0.044 RESID 30 (K): N 115.917 115.917 119.579 -3.662 RESID 30 (K): C 176.723 176.723 175.884 0.839 RESID 30 (K): CA 54.979 54.979 53.980 0.999 RESID 30 (K): CB 31.428 31.428 30.427 1.000 RESID 30 (K): H 8.305 8.305 8.220 0.085 RESID 31 (A): N 123.568 123.568 123.615 -0.047 RESID 31 (A): C 174.002 174.002 176.808 -2.806 RESID 31 (A): CA 52.659 52.659 54.455 -1.796 RESID 31 (A): CB 16.561 16.561 18.406 -1.845 RESID 31 (A): H 7.776 7.776 7.397 0.379 RESID 32 (F): N 113.734 113.734 115.923 -2.189 RESID 32 (F): C 174.655 174.655 174.607 0.048 RESID 32 (F): CA 57.609 57.609 56.203 1.407 RESID 32 (F): CB 36.684 36.684 38.237 -1.553 RESID 32 (F): H 7.165 7.165 8.309 -1.144 RESID 33 (S): N 114.771 114.771 118.064 -3.293 RESID 33 (S): C 173.330 173.330 174.618 -1.288 RESID 33 (S): CA 56.575 56.575 55.820 0.755 RESID 33 (S): CB 62.710 62.710 64.004 -1.294 RESID 33 (S): H 7.103 7.103 7.533 -0.430 RESID 34 (P): C 178.587 178.587 178.003 0.584 RESID 34 (P): CA 65.758 65.758 65.212 0.546 RESID 34 (P): CB 30.853 30.853 31.707 -0.854 RESID 35 (E): N 116.146 116.146 117.708 -1.562 RESID 35 (E): C 177.344 177.344 178.610 -1.266 RESID 35 (E): CA 58.325 58.325 58.717 -0.392 RESID 35 (E): CB 28.896 28.896 28.988 -0.092 RESID 35 (E): H 8.524 8.524 7.844 0.680 RESID 36 (V): N 117.234 117.234 119.917 -2.683 RESID 36 (V): C 176.812 176.812 177.734 -0.922 RESID 36 (V): CA 64.662 64.662 66.113 -1.451 RESID 36 (V): CB 30.815 30.815 31.706 -0.891 RESID 36 (V): H 8.182 8.182 7.957 0.225 RESID 37 (I): N 119.576 119.576 120.439 -0.863 RESID 37 (I): C 175.364 175.364 174.964 0.400 RESID 37 (I): CA 67.294 67.294 67.110 0.184 RESID 37 (I): CB 34.073 34.073 35.543 -1.470 RESID 37 (I): H 7.438 7.438 7.524 -0.086 RESID 38 (P): C 180.208 180.208 178.909 1.299 RESID 38 (P): CA 64.949 64.949 66.014 -1.065 RESID 38 (P): CB 29.647 29.647 31.380 -1.733 RESID 39 (M): N 116.366 116.366 116.927 -0.561 RESID 39 (M): C 177.328 177.328 178.544 -1.216 RESID 39 (M): CA 57.774 57.774 57.385 0.389 RESID 39 (M): CB 31.107 31.107 31.666 -0.559 RESID 39 (M): H 7.018 7.018 7.580 -0.562 RESID 40 (F): N 120.980 120.980 121.236 -0.256 RESID 40 (F): C 178.739 178.739 177.612 1.127 RESID 40 (F): CA 61.458 61.458 61.522 -0.064 RESID 40 (F): CB 37.615 37.615 38.818 -1.203 RESID 40 (F): H 8.748 8.748 9.019 -0.271 RESID 41 (S): N 114.837 114.837 114.960 -0.123 RESID 41 (S): C 175.784 175.784 176.200 -0.416 RESID 41 (S): CA 61.979 61.979 61.403 0.576 RESID 41 (S): H 8.327 8.327 8.091 0.236 RESID 42 (A): N 122.409 122.409 123.716 -1.307 RESID 42 (A): C 180.423 180.423 180.399 0.024 RESID 42 (A): CA 54.191 54.191 54.675 -0.484 RESID 42 (A): CB 17.418 17.418 18.702 -1.284 RESID 42 (A): H 7.703 7.703 7.505 0.198 RESID 43 (L): C 176.663 176.663 178.223 -1.560 RESID 43 (L): CA 55.701 55.701 56.865 -1.164 RESID 44 (S): N 109.630 109.630 112.190 -2.560 RESID 44 (S): C 174.789 174.789 173.365 1.424 RESID 44 (S): CA 57.060 57.060 57.281 -0.221 RESID 44 (S): CB 62.801 62.801 62.283 0.518 RESID 44 (S): H 7.083 7.083 7.515 -0.432 RESID 45 (E): N 125.573 125.573 122.616 2.957 RESID 45 (E): C 178.209 178.209 177.777 0.432 RESID 45 (E): CA 57.828 57.828 57.706 0.122 RESID 45 (E): CB 28.286 28.286 29.609 -1.323 RESID 45 (E): H 7.005 7.005 7.157 -0.152 RESID 46 (G): N 115.883 115.883 112.227 3.656 RESID 46 (G): C 174.335 174.335 173.734 0.601 RESID 46 (G): CA 45.438 45.438 45.255 0.183 RESID 46 (G): H 9.218 9.218 8.559 0.659 RESID 47 (A): N 120.289 120.289 124.799 -4.510 RESID 47 (A): C 178.457 178.457 177.210 1.247 RESID 47 (A): CA 52.699 52.699 52.050 0.649 RESID 47 (A): CB 19.300 19.300 19.454 -0.154 RESID 47 (A): H 7.425 7.425 7.488 -0.063 RESID 48 (T): N 109.456 109.456 116.025 -6.569 RESID 48 (T): C 174.625 174.625 174.754 -0.129 RESID 48 (T): CA 59.497 59.497 60.225 -0.728 RESID 48 (T): CB 68.913 68.913 68.503 0.410 RESID 48 (T): H 8.714 8.714 8.046 0.668 RESID 49 (P): C 176.943 176.943 178.509 -1.566 RESID 49 (P): CA 66.751 66.751 66.328 0.423 RESID 49 (P): CB 29.736 29.736 31.684 -1.948 RESID 50 (Q): N 116.430 116.430 117.241 -0.811 RESID 50 (Q): C 178.919 178.919 177.882 1.037 RESID 50 (Q): CA 59.693 59.693 59.013 0.680 RESID 50 (Q): CB 28.084 28.084 28.018 0.066 RESID 50 (Q): H 8.343 8.343 8.287 0.056 RESID 51 (D): N 120.777 120.777 120.539 0.238 RESID 51 (D): C 178.224 178.224 179.080 -0.856 RESID 51 (D): CA 57.243 57.243 57.363 -0.120 RESID 51 (D): CB 40.659 40.659 40.542 0.117 RESID 51 (D): H 7.911 7.911 7.710 0.201 RESID 52 (L): N 120.348 120.348 119.018 1.330 RESID 52 (L): C 178.982 178.982 178.813 0.169 RESID 52 (L): CA 57.719 57.719 58.212 -0.493 RESID 52 (L): CB 39.370 39.370 41.805 -2.435 RESID 52 (L): H 8.047 8.047 8.369 -0.322 RESID 53 (N): N 118.184 118.184 117.364 0.820 RESID 53 (N): C 178.149 178.149 177.480 0.669 RESID 53 (N): CA 56.040 56.040 55.883 0.157 RESID 53 (N): CB 36.716 36.716 37.346 -0.630 RESID 53 (N): H 8.598 8.598 8.454 0.144 RESID 54 (T): N 120.221 120.221 118.416 1.805 RESID 54 (T): C 177.093 177.093 176.803 0.290 RESID 54 (T): CA 66.747 66.747 66.820 -0.073 RESID 54 (T): CB 67.605 67.605 68.631 -1.026 RESID 54 (T): H 8.376 8.376 8.007 0.369 RESID 55 (M): N 120.351 120.351 119.525 0.826 RESID 55 (M): C 179.471 179.471 178.631 0.840 RESID 55 (M): CA 59.922 59.922 57.221 2.701 RESID 55 (M): CB 32.091 32.091 31.499 0.592 RESID 55 (M): H 7.899 7.899 7.998 -0.099 RESID 56 (L): N 121.056 121.056 120.312 0.744 RESID 56 (L): C 178.977 178.977 179.619 -0.642 RESID 56 (L): CA 57.792 57.792 57.822 -0.030 RESID 56 (L): CB 40.223 40.223 41.301 -1.078 RESID 56 (L): H 8.531 8.531 8.052 0.479 RESID 57 (N): N 116.462 116.462 118.227 -1.765 RESID 57 (N): C 177.102 177.102 178.136 -1.034 RESID 57 (N): CA 54.773 54.773 56.423 -1.650 RESID 57 (N): CB 37.592 37.592 38.619 -1.027 RESID 57 (N): H 8.376 8.376 8.604 -0.228 RESID 58 (T): N 111.759 111.759 115.824 -4.065 RESID 58 (T): C 174.958 174.958 175.534 -0.576 RESID 58 (T): CA 63.640 63.640 65.447 -1.807 RESID 58 (T): CB 69.069 69.069 69.435 -0.366 RESID 58 (T): H 7.485 7.485 7.785 -0.300 RESID 59 (V): N 120.111 120.111 116.135 3.976 RESID 59 (V): C 175.994 175.994 176.131 -0.137 RESID 59 (V): CA 62.564 62.564 59.746 2.818 RESID 59 (V): CB 30.523 30.523 30.779 -0.256 RESID 59 (V): H 7.304 7.304 7.558 -0.254 RESID 60 (G): N 113.268 113.268 111.080 2.188 RESID 60 (G): C 174.472 174.472 175.222 -0.750 RESID 60 (G): CA 44.892 44.892 47.160 -2.268 RESID 60 (G): H 8.192 8.192 7.463 0.729 RESID 61 (G): N 108.982 108.982 107.908 1.074 RESID 61 (G): C 173.931 173.931 175.310 -1.379 RESID 61 (G): CA 44.891 44.891 45.843 -0.952 RESID 61 (G): H 8.208 8.208 8.251 -0.043 RESID 62 (H): N 119.366 119.366 122.195 -2.829 RESID 62 (H): CA 55.375 55.375 55.698 -0.323 RESID 62 (H): CB 28.338 28.338 27.780 0.558 RESID 62 (H): H 8.250 8.250 7.604 0.646 RESID 63 (Q): N 120.109 120.109 124.247 -4.138 RESID 63 (Q): C 178.616 178.616 177.528 1.088 RESID 63 (Q): CA 60.120 60.120 59.698 0.422 RESID 63 (Q): CB 27.520 27.520 28.873 -1.353 RESID 63 (Q): H 8.314 8.314 7.933 0.381 RESID 64 (A): N 122.074 122.074 122.012 0.062 RESID 64 (A): C 180.645 180.645 178.926 1.719 RESID 64 (A): CA 54.781 54.781 54.804 -0.023 RESID 64 (A): CB 16.830 16.830 18.012 -1.182 RESID 64 (A): H 8.641 8.641 8.451 0.190 RESID 65 (A): N 122.037 122.037 120.667 1.370 RESID 65 (A): C 179.165 179.165 178.983 0.182 RESID 65 (A): CA 54.300 54.300 54.739 -0.439 RESID 65 (A): CB 17.403 17.403 18.354 -0.951 RESID 65 (A): H 7.947 7.947 7.897 0.050 RESID 66 (M): N 115.905 115.905 119.096 -3.191 RESID 66 (M): C 179.427 179.427 178.131 1.296 RESID 66 (M): CA 56.210 56.210 58.217 -2.007 RESID 66 (M): CB 29.680 29.680 31.945 -2.265 RESID 66 (M): H 8.328 8.328 8.494 -0.166 RESID 67 (Q): N 120.620 120.620 119.354 1.266 RESID 67 (Q): C 178.381 178.381 178.366 0.015 RESID 67 (Q): CA 58.494 58.494 59.196 -0.702 RESID 67 (Q): CB 26.902 26.902 28.637 -1.735 RESID 67 (Q): H 8.177 8.177 8.181 -0.004 RESID 68 (M): N 119.708 119.708 118.790 0.918 RESID 68 (M): C 179.669 179.669 178.909 0.760 RESID 68 (M): CA 58.422 58.422 59.473 -1.051 RESID 68 (M): CB 31.717 31.717 32.737 -1.020 RESID 68 (M): H 7.565 7.565 7.728 -0.163 RESID 69 (L): N 123.233 123.233 119.867 3.366 RESID 69 (L): C 178.454 178.454 178.803 -0.349 RESID 69 (L): CA 58.509 58.509 57.985 0.524 RESID 69 (L): CB 40.712 40.712 41.256 -0.544 RESID 69 (L): H 8.292 8.292 8.414 -0.122 RESID 70 (K): N 119.545 119.545 120.423 -0.878 RESID 70 (K): C 178.891 178.891 178.717 0.174 RESID 70 (K): CA 59.369 59.369 60.353 -0.984 RESID 70 (K): CB 30.800 30.800 32.323 -1.523 RESID 70 (K): H 8.309 8.309 8.396 -0.087 RESID 71 (E): N 119.052 119.052 118.039 1.013 RESID 71 (E): C 179.463 179.463 179.532 -0.069 RESID 71 (E): CA 59.085 59.085 59.302 -0.217 RESID 71 (E): CB 28.395 28.395 29.584 -1.189 RESID 71 (E): H 8.167 8.167 7.964 0.203 RESID 72 (T): N 117.959 117.959 116.683 1.276 RESID 72 (T): C 175.916 175.916 176.360 -0.444 RESID 72 (T): CA 66.929 66.929 67.207 -0.278 RESID 72 (T): CB 68.245 68.245 68.717 -0.472 RESID 72 (T): H 7.798 7.798 7.718 0.080 RESID 73 (I): N 122.304 122.304 121.937 0.367 RESID 73 (I): C 176.862 176.862 177.562 -0.700 RESID 73 (I): CA 65.578 65.578 65.739 -0.161 RESID 73 (I): CB 37.005 37.005 37.788 -0.783 RESID 73 (I): H 8.264 8.264 8.683 -0.419 RESID 74 (N): N 116.969 116.969 118.678 -1.709 RESID 74 (N): C 178.642 178.642 177.197 1.445 RESID 74 (N): CA 55.608 55.608 56.845 -1.237 RESID 74 (N): CB 36.993 36.993 38.124 -1.131 RESID 74 (N): H 8.168 8.168 8.648 -0.480 RESID 75 (E): N 122.119 122.119 121.077 1.042 RESID 75 (E): C 179.549 179.549 178.824 0.725 RESID 75 (E): CA 58.922 58.922 59.063 -0.141 RESID 75 (E): CB 28.408 28.408 29.394 -0.986 RESID 75 (E): H 7.917 7.917 7.904 0.013 RESID 76 (E): N 120.864 120.864 118.856 2.008 RESID 76 (E): C 179.419 179.419 178.509 0.910 RESID 76 (E): CA 57.666 57.666 58.370 -0.704 RESID 76 (E): CB 26.090 26.090 28.332 -2.242 RESID 76 (E): H 8.093 8.093 8.143 -0.050 RESID 77 (A): N 124.313 124.313 121.291 3.022 RESID 77 (A): C 178.886 178.886 179.578 -0.692 RESID 77 (A): CA 54.409 54.409 54.861 -0.452 RESID 77 (A): CB 16.646 16.646 17.982 -1.335 RESID 77 (A): H 8.252 8.252 7.934 0.318 RESID 78 (A): N 119.677 119.677 120.572 -0.895 RESID 78 (A): C 181.363 181.363 179.700 1.663 RESID 78 (A): CA 54.216 54.216 54.928 -0.712 RESID 78 (A): CB 16.780 16.780 18.242 -1.462 RESID 78 (A): H 7.448 7.448 7.721 -0.273 RESID 79 (E): N 121.439 121.439 119.866 1.573 RESID 79 (E): C 178.435 178.435 178.080 0.355 RESID 79 (E): CA 58.108 58.108 58.461 -0.353 RESID 79 (E): CB 28.086 28.086 29.373 -1.287 RESID 79 (E): H 7.703 7.703 7.669 0.034 RESID 80 (W): N 121.542 121.542 121.448 0.094 RESID 80 (W): C 179.638 179.638 178.155 1.483 RESID 80 (W): CA 61.332 61.332 60.584 0.748 RESID 80 (W): CB 28.839 28.839 29.560 -0.721 RESID 80 (W): H 8.403 8.403 8.608 -0.205 RESID 81 (D): N 120.032 120.032 119.159 0.873 RESID 81 (D): C 178.560 178.560 178.193 0.367 RESID 81 (D): CA 57.136 57.136 57.193 -0.057 RESID 81 (D): CB 38.998 38.998 40.868 -1.870 RESID 81 (D): H 8.160 8.160 8.181 -0.021 RESID 82 (R): N 121.010 121.010 118.892 2.118 RESID 82 (R): C 178.218 178.218 178.235 -0.017 RESID 82 (R): CA 58.773 58.773 58.113 0.660 RESID 82 (R): CB 29.634 29.634 29.934 -0.300 RESID 82 (R): H 7.773 7.773 7.408 0.365 RESID 83 (L): N 117.073 117.073 115.184 1.889 RESID 83 (L): C 176.303 176.303 176.628 -0.325 RESID 83 (L): CA 54.728 54.728 56.179 -1.451 RESID 83 (L): CB 41.595 41.595 42.308 -0.713 RESID 83 (L): H 7.524 7.524 7.737 -0.213 RESID 84 (H): N 117.332 117.332 115.609 1.723 RESID 84 (H): CA 52.667 52.667 52.973 -0.306 RESID 84 (H): CB 26.492 26.492 28.608 -2.116 RESID 84 (H): H 7.605 7.605 7.817 -0.212 RESID 85 (P): C 177.121 177.121 176.401 0.720 RESID 85 (P): CA 62.693 62.693 62.284 0.409 RESID 85 (P): CB 30.970 30.970 32.380 -1.410 RESID 86 (V): N 121.026 121.026 121.667 -0.641 RESID 86 (V): C 176.285 176.285 174.797 1.488 RESID 86 (V): CA 61.702 61.702 62.877 -1.175 RESID 86 (V): CB 31.980 31.980 32.344 -0.364 RESID 86 (V): H 8.128 8.128 8.259 -0.131 RESID 87 (H): N 125.331 125.331 126.465 -1.134 RESID 87 (H): CA 55.413 55.413 55.413 0.000 RESID 87 (H): CB 29.192 29.192 30.733 -1.541 RESID 87 (H): H 8.764 8.764 8.562 0.202 RESID 88 (A): N 127.669 127.669 127.654 0.015 RESID 88 (A): C 177.486 177.486 177.783 -0.297 RESID 88 (A): CA 51.838 51.838 52.664 -0.826 RESID 88 (A): CB 18.382 18.382 19.288 -0.906 RESID 88 (A): H 8.390 8.390 8.547 -0.157 RESID 89 (G): N 109.329 109.329 108.907 0.422 RESID 89 (G): C 171.236 171.236 172.819 -1.583 RESID 89 (G): CA 43.948 43.948 44.130 -0.182 RESID 89 (G): H 7.941 7.941 8.190 -0.249 RESID 90 (P): C 176.958 176.958 176.260 0.698 RESID 90 (P): CA 62.511 62.511 62.952 -0.441 RESID 90 (P): CB 31.228 31.228 32.620 -1.392 RESID 91 (I): N 122.182 122.182 116.842 5.340 RESID 91 (I): C 175.783 175.783 175.841 -0.058 RESID 91 (I): CA 59.715 59.715 60.030 -0.315 RESID 91 (I): CB 37.690 37.690 38.923 -1.233 RESID 91 (I): H 8.241 8.241 7.958 0.283 RESID 92 (A): N 130.752 130.752 129.659 1.093 RESID 92 (A): C 175.049 175.049 177.113 -2.064 RESID 92 (A): CA 50.053 50.053 50.912 -0.859 RESID 92 (A): CB 17.025 17.025 18.299 -1.274 RESID 92 (A): H 8.263 8.263 8.963 -0.700 RESID 93 (P): C 178.175 178.175 177.241 0.934 RESID 93 (P): CA 63.531 63.531 64.600 -1.069 RESID 93 (P): CB 30.598 30.598 31.827 -1.229 RESID 94 (G): N 112.274 112.274 103.936 8.338 RESID 94 (G): C 174.269 174.269 173.943 0.326 RESID 94 (G): CA 44.950 44.950 45.047 -0.097 RESID 94 (G): H 8.613 8.613 8.478 0.135 RESID 95 (Q): N 120.049 120.049 119.398 0.651 RESID 95 (Q): C 175.195 175.195 174.923 0.272 RESID 95 (Q): CA 54.181 54.181 54.812 -0.631 RESID 95 (Q): CB 28.964 28.964 31.812 -2.848 RESID 95 (Q): H 7.788 7.788 7.894 -0.106 RESID 96 (M): N 121.542 121.542 120.914 0.628 RESID 96 (M): C 176.075 176.075 175.338 0.737 RESID 96 (M): CA 54.302 54.302 54.756 -0.454 RESID 96 (M): CB 33.487 33.487 34.945 -1.458 RESID 96 (M): H 8.414 8.414 8.483 -0.069 RESID 97 (R): N 123.895 123.895 126.269 -2.374 RESID 97 (R): C 174.886 174.886 175.917 -1.031 RESID 97 (R): CA 54.851 54.851 56.304 -1.453 RESID 97 (R): CB 29.102 29.102 31.210 -2.108 RESID 97 (R): H 8.668 8.668 8.589 0.079 RESID 98 (E): N 123.454 123.454 124.917 -1.463 RESID 98 (E): C 174.698 174.698 175.273 -0.575 RESID 98 (E): CA 53.934 53.934 54.888 -0.954 RESID 98 (E): CB 28.870 28.870 29.783 -0.913 RESID 98 (E): H 8.640 8.640 8.746 -0.106 RESID 99 (P): C 177.310 177.310 176.458 0.852 RESID 99 (P): CA 62.255 62.255 62.063 0.192 RESID 100 (R): N 122.249 122.249 120.867 1.382 RESID 100 (R): C 178.541 178.541 178.506 0.035 RESID 100 (R): CA 52.791 52.791 54.643 -1.852 RESID 100 (R): CB 29.651 29.651 31.788 -2.137 RESID 100 (R): H 9.705 9.705 8.485 1.220 RESID 101 (G): N 117.171 117.171 108.843 8.328 RESID 101 (G): C 176.082 176.082 175.964 0.118 RESID 101 (G): CA 47.978 47.978 47.529 0.449 RESID 101 (G): H 11.576 11.576 9.260 2.316 RESID 102 (S): N 115.107 115.107 115.987 -0.880 RESID 102 (S): C 176.928 176.928 176.056 0.872 RESID 102 (S): CA 60.505 60.505 61.356 -0.851 RESID 102 (S): CB 61.273 61.273 62.414 -1.141 RESID 102 (S): H 9.200 9.200 8.467 0.733 RESID 103 (D): N 123.327 123.327 123.301 0.026 RESID 103 (D): C 179.792 179.792 177.989 1.803 RESID 103 (D): CA 56.436 56.436 57.078 -0.642 RESID 103 (D): CB 40.660 40.660 40.424 0.236 RESID 103 (D): H 7.313 7.313 7.396 -0.083 RESID 104 (I): N 126.089 126.089 118.990 7.099 RESID 104 (I): C 172.708 172.708 176.504 -3.796 RESID 104 (I): CA 65.268 65.268 63.987 1.281 RESID 104 (I): CB 35.733 35.733 37.411 -1.678 RESID 104 (I): H 7.376 7.376 7.419 -0.043 RESID 105 (A): N 112.574 112.574 118.385 -5.811 RESID 105 (A): C 177.245 177.245 176.973 0.272 RESID 105 (A): CA 50.158 50.158 51.571 -1.413 RESID 105 (A): CB 17.583 17.583 19.262 -1.679 RESID 105 (A): H 6.905 6.905 7.559 -0.654 RESID 106 (G): N 102.545 102.545 105.705 -3.160 RESID 106 (G): C 173.806 173.806 175.518 -1.712 RESID 106 (G): CA 44.935 44.935 46.105 -1.170 RESID 106 (G): H 6.901 6.901 7.349 -0.448 RESID 107 (T): N 113.545 113.545 115.695 -2.150 RESID 107 (T): C 176.994 176.994 175.579 1.415 RESID 107 (T): CA 63.491 63.491 65.132 -1.641 RESID 107 (T): CB 68.163 68.163 68.852 -0.688 RESID 107 (T): H 8.167 8.167 7.876 0.291 RESID 108 (T): N 106.587 106.587 114.582 -7.995 RESID 108 (T): C 173.286 173.286 173.462 -0.176 RESID 108 (T): CA 60.644 60.644 61.826 -1.182 RESID 108 (T): CB 68.841 68.841 69.585 -0.744 RESID 108 (T): H 7.078 7.078 7.627 -0.549 RESID 109 (S): N 112.545 112.545 116.921 -4.376 RESID 109 (S): C 174.072 174.072 173.221 0.851 RESID 109 (S): CA 53.759 53.759 57.034 -3.275 RESID 109 (S): CB 65.925 65.925 64.904 1.021 RESID 109 (S): H 7.063 7.063 7.920 -0.857 RESID 110 (T): N 113.000 113.000 114.091 -1.091 RESID 110 (T): C 175.876 175.876 175.632 0.244 RESID 110 (T): CA 59.109 59.109 60.556 -1.447 RESID 110 (T): CB 70.769 70.769 69.987 0.782 RESID 110 (T): H 8.787 8.787 8.160 0.627 RESID 111 (L): N 122.955 122.955 123.487 -0.532 RESID 111 (L): C 178.190 178.190 178.475 -0.285 RESID 111 (L): CA 57.509 57.509 58.620 -1.111 RESID 111 (L): CB 39.984 39.984 41.342 -1.358 RESID 111 (L): H 8.744 8.744 8.472 0.272 RESID 112 (Q): N 116.038 116.038 118.665 -2.627 RESID 112 (Q): C 179.694 179.694 178.040 1.654 RESID 112 (Q): CA 59.104 59.104 59.117 -0.013 RESID 112 (Q): CB 26.831 26.831 27.850 -1.019 RESID 112 (Q): H 8.087 8.087 8.731 -0.644 RESID 113 (E): N 121.141 121.141 119.537 1.604 RESID 113 (E): C 177.739 177.739 178.933 -1.194 RESID 113 (E): CA 58.363 58.363 59.004 -0.641 RESID 113 (E): CB 28.268 28.268 29.073 -0.805 RESID 113 (E): H 7.597 7.597 7.613 -0.016 RESID 114 (Q): N 118.191 118.191 119.363 -1.172 RESID 114 (Q): C 178.242 178.242 178.681 -0.439 RESID 114 (Q): CA 59.584 59.584 59.434 0.150 RESID 114 (Q): CB 26.944 26.944 28.991 -2.047 RESID 114 (Q): H 7.939 7.939 8.092 -0.153 RESID 115 (I): N 118.450 118.450 120.062 -1.612 RESID 115 (I): C 179.560 179.560 178.160 1.400 RESID 115 (I): CA 65.128 65.128 65.003 0.125 RESID 115 (I): CB 37.374 37.374 37.755 -0.381 RESID 115 (I): H 8.568 8.568 8.660 -0.092 RESID 116 (G): N 111.333 111.333 108.316 3.017 RESID 116 (G): C 176.068 176.068 175.691 0.377 RESID 116 (G): CA 46.753 46.753 47.145 -0.392 RESID 116 (G): H 8.096 8.096 8.292 -0.196 RESID 117 (W): N 121.898 121.898 122.600 -0.702 RESID 117 (W): C 178.922 178.922 178.971 -0.049 RESID 117 (W): CA 61.621 61.621 59.290 2.331 RESID 117 (W): CB 26.857 26.857 29.154 -2.297 RESID 117 (W): H 8.209 8.209 7.881 0.328 RESID 118 (M): N 116.542 116.542 117.565 -1.023 RESID 118 (M): C 177.388 177.388 177.194 0.194 RESID 118 (M): CA 59.236 59.236 58.798 0.438 RESID 118 (M): CB 33.926 33.926 33.091 0.835 RESID 118 (M): H 8.444 8.444 8.272 0.172 RESID 119 (T): N 105.059 105.059 107.969 -2.910 RESID 119 (T): C 173.698 173.698 175.145 -1.447 RESID 119 (T): CA 60.733 60.733 61.581 -0.848 RESID 119 (T): CB 69.513 69.513 69.398 0.115 RESID 119 (T): H 7.846 7.846 7.847 -0.001 RESID 120 (H): N 123.771 123.771 123.163 0.608 RESID 120 (H): CA 56.833 56.833 57.209 -0.376 RESID 120 (H): CB 28.064 28.064 30.782 -2.718 RESID 120 (H): H 7.164 7.164 7.783 -0.619 RESID 121 (N): N 119.903 119.903 118.901 1.002 RESID 121 (N): C 172.676 172.676 173.898 -1.222 RESID 121 (N): CA 48.856 48.856 50.722 -1.866 RESID 121 (N): CB 39.097 39.097 38.255 0.842 RESID 121 (N): H 7.343 7.343 8.405 -1.062 RESID 123 (P): C 177.534 177.534 176.286 1.248 RESID 123 (P): CA 63.741 63.741 62.807 0.934 RESID 123 (P): CB 31.775 31.775 32.178 -0.403 RESID 124 (I): N 122.849 122.849 122.120 0.729 RESID 124 (I): C 176.283 176.283 174.760 1.523 RESID 124 (I): CA 58.730 58.730 57.228 1.502 RESID 124 (I): CB 37.233 37.233 38.044 -0.811 RESID 124 (I): H 8.169 8.169 8.597 -0.428 RESID 125 (P): C 176.868 176.868 177.071 -0.203 RESID 125 (P): CA 62.385 62.385 62.001 0.384 RESID 125 (P): CB 27.782 27.782 29.841 -2.059 RESID 126 (V): N 116.294 116.294 119.028 -2.734 RESID 126 (V): C 176.590 176.590 177.225 -0.635 RESID 126 (V): CA 65.363 65.363 65.595 -0.232 RESID 126 (V): CB 29.835 29.835 30.672 -0.837 RESID 126 (V): H 8.970 8.970 8.036 0.934 RESID 127 (G): N 106.447 106.447 108.268 -1.821 RESID 127 (G): C 174.703 174.703 175.628 -0.925 RESID 127 (G): CA 46.749 46.749 47.243 -0.494 RESID 127 (G): H 7.652 7.652 8.353 -0.701 RESID 128 (E): N 121.623 121.623 122.046 -0.423 RESID 128 (E): C 179.564 179.564 178.789 0.775 RESID 128 (E): CA 57.803 57.803 58.968 -1.165 RESID 128 (E): CB 28.431 28.431 29.479 -1.048 RESID 128 (E): H 7.487 7.487 7.572 -0.085 RESID 129 (I): N 121.512 121.512 120.104 1.408 RESID 129 (I): C 176.160 176.160 177.329 -1.169 RESID 129 (I): CA 64.812 64.812 64.977 -0.165 RESID 129 (I): CB 37.048 37.048 37.593 -0.545 RESID 129 (I): H 7.989 7.989 7.944 0.045 RESID 130 (Y): N 117.173 117.173 119.471 -2.298 RESID 130 (Y): C 178.253 178.253 177.101 1.152 RESID 130 (Y): CA 55.781 55.781 59.828 -4.047 RESID 130 (Y): CB 35.821 35.821 37.794 -1.973 RESID 130 (Y): H 7.165 7.165 7.640 -0.475 RESID 131 (K): N 116.783 116.783 119.357 -2.574 RESID 131 (K): C 177.704 177.704 178.927 -1.223 RESID 131 (K): CA 59.987 59.987 59.756 0.231 RESID 131 (K): CB 31.065 31.065 32.123 -1.058 RESID 131 (K): H 7.893 7.893 7.791 0.102 RESID 132 (R): N 118.109 118.109 119.140 -1.031 RESID 132 (R): C 179.163 179.163 178.980 0.183 RESID 132 (R): CA 59.443 59.443 59.467 -0.024 RESID 132 (R): CB 28.311 28.311 29.777 -1.466 RESID 132 (R): H 7.444 7.444 7.808 -0.364 RESID 133 (W): N 122.208 122.208 119.501 2.707 RESID 133 (W): C 178.412 178.412 178.975 -0.563 RESID 133 (W): CA 57.982 57.982 59.025 -1.043 RESID 133 (W): CB 28.473 28.473 28.328 0.145 RESID 133 (W): H 7.848 7.848 7.605 0.243 RESID 134 (I): N 119.377 119.377 120.022 -0.645 RESID 134 (I): C 178.229 178.229 178.284 -0.055 RESID 134 (I): CA 64.967 64.967 65.804 -0.837 RESID 134 (I): CB 36.899 36.899 37.485 -0.586 RESID 134 (I): H 8.366 8.366 7.926 0.440 RESID 135 (I): N 121.583 121.583 120.053 1.530 RESID 135 (I): C 178.458 178.458 178.097 0.361 RESID 135 (I): CA 65.759 65.759 65.419 0.340 RESID 135 (I): CB 36.560 36.560 37.645 -1.085 RESID 135 (I): H 8.721 8.721 8.167 0.554 RESID 136 (L): N 122.910 122.910 120.936 1.974 RESID 136 (L): C 180.667 180.667 179.165 1.502 RESID 136 (L): CA 58.390 58.390 57.777 0.613 RESID 136 (L): CB 40.278 40.278 40.708 -0.430 RESID 136 (L): H 8.195 8.195 8.290 -0.095 RESID 137 (G): N 108.295 108.295 106.906 1.389 RESID 137 (G): C 175.559 175.559 176.373 -0.814 RESID 137 (G): CA 47.061 47.061 47.179 -0.118 RESID 137 (G): H 8.105 8.105 8.031 0.074 RESID 138 (L): N 123.082 123.082 122.340 0.742 RESID 138 (L): C 178.850 178.850 178.589 0.261 RESID 138 (L): CA 57.568 57.568 57.823 -0.255 RESID 138 (L): CB 40.986 40.986 41.501 -0.515 RESID 138 (L): H 9.333 9.333 8.275 1.058 RESID 139 (N): N 117.938 117.938 117.833 0.105 RESID 139 (N): C 177.742 177.742 177.605 0.137 RESID 139 (N): CA 56.583 56.583 56.829 -0.246 RESID 139 (N): CB 38.574 38.574 38.578 -0.004 RESID 139 (N): H 8.607 8.607 8.391 0.216 RESID 140 (K): N 119.634 119.634 119.998 -0.364 RESID 140 (K): C 178.941 178.941 179.185 -0.244 RESID 140 (K): CA 59.532 59.532 59.357 0.175 RESID 140 (K): CB 31.590 31.590 32.425 -0.835 RESID 140 (K): H 7.489 7.489 7.586 -0.097 RESID 141 (I): N 120.495 120.495 120.223 0.272 RESID 141 (I): C 178.242 178.242 178.349 -0.107 RESID 141 (I): CA 64.715 64.715 65.228 -0.513 RESID 141 (I): CB 37.361 37.361 38.209 -0.848 RESID 141 (I): H 7.820 7.820 7.965 -0.145 RESID 142 (V): N 118.963 118.963 118.566 0.397 RESID 142 (V): C 178.837 178.837 177.153 1.684 RESID 142 (V): CA 65.102 65.102 65.503 -0.401 RESID 142 (V): CB 30.802 30.802 31.462 -0.660 RESID 142 (V): H 8.420 8.420 8.198 0.222 RESID 143 (R): N 118.110 118.110 118.889 -0.779 RESID 143 (R): C 177.905 177.905 178.135 -0.230 RESID 143 (R): CA 58.020 58.020 58.560 -0.540 RESID 143 (R): CB 29.103 29.103 30.380 -1.277 RESID 143 (R): H 7.513 7.513 7.874 -0.361 RESID 144 (M): N 118.063 118.063 115.280 2.783 RESID 144 (M): CA 57.002 57.002 56.910 0.092 RESID 144 (M): CB 31.937 31.937 33.128 -1.191 RESID 144 (M): H 7.708 7.708 7.526 0.182 RESID 150 (I): C 175.950 175.950 177.296 -1.346 RESID 150 (I): CA 54.937 54.937 65.072 -10.134 RESID 151 (L): N 121.739 121.739 120.319 1.420 RESID 151 (L): C 179.081 179.081 177.486 1.595 RESID 151 (L): CA 57.887 57.887 57.048 0.839 RESID 151 (L): CB 40.276 40.276 42.065 -1.789 RESID 151 (L): H 8.088 8.088 7.924 0.164 RESID 152 (D): N 116.919 116.919 116.657 0.262 RESID 152 (D): CA 54.733 54.733 53.235 1.498 RESID 152 (D): CB 37.577 37.577 41.496 -3.919 RESID 152 (D): H 8.280 8.280 8.793 -0.513 RESID 154 (R): C 175.767 175.767 175.330 0.437 RESID 154 (R): CA 53.765 53.765 53.661 0.104 RESID 154 (R): CB 31.828 31.828 33.283 -1.455 RESID 155 (Q): N 127.597 127.597 125.842 1.755 RESID 155 (Q): C 177.138 177.138 175.043 2.095 RESID 155 (Q): CA 55.402 55.402 55.883 -0.481 RESID 155 (Q): CB 26.369 26.369 29.390 -3.021 RESID 155 (Q): H 7.702 7.702 7.754 -0.052 RESID 156 (G): N 116.971 116.971 112.651 4.320 RESID 156 (G): C 173.487 173.487 175.047 -1.560 RESID 156 (G): CA 44.620 44.620 43.038 1.582 RESID 156 (G): H 9.766 9.766 8.492 1.274 RESID 157 (P): C 177.024 177.024 177.190 -0.166 RESID 157 (P): CA 65.236 65.236 64.675 0.561 RESID 158 (K): N 115.398 115.398 115.436 -0.038 RESID 158 (K): C 175.647 175.647 175.729 -0.082 RESID 158 (K): CA 53.552 53.552 55.069 -1.517 RESID 158 (K): CB 31.288 31.288 32.793 -1.505 RESID 158 (K): H 8.449 8.449 7.958 0.491 RESID 159 (E): N 126.015 126.015 122.082 3.933 RESID 159 (E): C 174.613 174.613 174.896 -0.283 RESID 159 (E): CA 53.094 53.094 53.524 -0.430 RESID 159 (E): CB 30.960 30.960 30.212 0.748 RESID 159 (E): H 6.965 6.965 7.573 -0.608 RESID 160 (P): C 177.549 177.549 177.079 0.470 RESID 160 (P): CA 62.981 62.981 63.158 -0.177 RESID 160 (P): CB 31.569 31.569 32.133 -0.564 RESID 161 (F): N 128.330 128.330 124.919 3.411 RESID 161 (F): C 176.802 176.802 176.895 -0.093 RESID 161 (F): CA 62.509 62.509 62.389 0.120 RESID 161 (F): CB 38.425 38.425 39.761 -1.336 RESID 161 (F): H 9.365 9.365 9.160 0.205 RESID 162 (R): N 115.935 115.935 117.485 -1.550 RESID 162 (R): C 177.306 177.306 177.171 0.135 RESID 162 (R): CA 59.309 59.309 59.159 0.150 RESID 162 (R): CB 28.973 28.973 28.997 -0.024 RESID 162 (R): H 8.955 8.955 8.473 0.482 RESID 163 (D): N 119.341 119.341 120.833 -1.492 RESID 163 (D): C 178.200 178.200 178.046 0.154 RESID 163 (D): CA 56.673 56.673 56.881 -0.208 RESID 163 (D): CB 39.404 39.404 40.666 -1.262 RESID 163 (D): H 6.915 6.915 7.758 -0.843 RESID 164 (Y): N 124.517 124.517 122.104 2.413 RESID 164 (Y): C 176.010 176.010 176.899 -0.889 RESID 164 (Y): CA 59.022 59.022 61.322 -2.300 RESID 164 (Y): CB 37.334 37.334 38.072 -0.738 RESID 164 (Y): H 7.449 7.449 7.607 -0.159 RESID 165 (V): N 120.308 120.308 118.953 1.355 RESID 165 (V): C 177.809 177.809 177.865 -0.056 RESID 165 (V): CA 66.119 66.119 66.824 -0.705 RESID 165 (V): CB 30.516 30.516 31.055 -0.539 RESID 165 (V): H 8.233 8.233 8.007 0.226 RESID 166 (D): N 118.556 118.556 119.591 -1.035 RESID 166 (D): C 178.967 178.967 179.004 -0.037 RESID 166 (D): CA 57.397 57.397 57.469 -0.073 RESID 166 (D): CB 40.402 40.402 40.115 0.287 RESID 166 (D): H 7.477 7.477 7.797 -0.320 RESID 167 (R): N 119.305 119.305 119.670 -0.365 RESID 167 (R): C 179.130 179.130 178.668 0.462 RESID 167 (R): CA 59.632 59.632 59.574 0.058 RESID 167 (R): CB 29.301 29.301 30.263 -0.962 RESID 167 (R): H 7.763 7.763 7.945 -0.182 RESID 168 (F): N 124.615 124.615 121.444 3.171 RESID 168 (F): CA 61.879 61.879 61.805 0.074 RESID 168 (F): H 8.964 8.964 8.557 0.407 RESID 193 (N): C 175.073 175.073 173.964 1.109 RESID 193 (N): CA 52.412 52.412 53.473 -1.061 RESID 193 (N): CB 37.527 37.527 40.323 -2.796 RESID 194 (A): N 124.930 124.930 122.486 2.444 RESID 194 (A): C 175.707 175.707 176.168 -0.461 RESID 194 (A): CA 51.299 51.299 51.970 -0.671 RESID 194 (A): CB 17.885 17.885 19.642 -1.757 RESID 194 (A): H 7.170 7.170 7.460 -0.290 RESID 195 (N): N 119.594 119.594 117.832 1.762 RESID 195 (N): C 172.979 172.979 175.325 -2.346 RESID 195 (N): CA 50.967 50.967 51.791 -0.824 RESID 195 (N): CB 34.808 34.808 37.290 -2.482 RESID 195 (N): H 8.983 8.983 8.227 0.756 RESID 196 (P): C 178.957 178.957 178.112 0.845 RESID 196 (P): CA 66.313 66.313 66.253 0.060 RESID 196 (P): CB 31.188 31.188 31.767 -0.579 RESID 197 (D): N 115.874 115.874 117.300 -1.426 RESID 197 (D): C 179.114 179.114 178.540 0.574 RESID 197 (D): CA 56.882 56.882 56.591 0.291 RESID 197 (D): CB 40.320 40.320 40.363 -0.043 RESID 197 (D): H 7.625 7.625 8.620 -0.995 RESID 198 (C): N 116.924 116.924 119.810 -2.886 RESID 198 (C): C 176.465 176.465 176.114 0.351 RESID 198 (C): CA 63.169 63.169 61.552 1.617 RESID 198 (C): CB 27.167 27.167 28.139 -0.972 RESID 198 (C): H 8.464 8.464 9.193 -0.729 RESID 199 (K): N 122.133 122.133 121.317 0.816 RESID 199 (K): C 178.115 178.115 178.338 -0.223 RESID 199 (K): CA 60.964 60.964 60.170 0.794 RESID 199 (K): CB 31.361 31.361 32.306 -0.945 RESID 199 (K): H 9.412 9.412 8.508 0.904 RESID 200 (T): N 113.262 113.262 115.225 -1.963 RESID 200 (T): C 176.415 176.415 176.377 0.038 RESID 200 (T): CA 66.219 66.219 66.088 0.131 RESID 200 (T): CB 68.297 68.297 68.730 -0.433 RESID 200 (T): H 7.494 7.494 7.540 -0.046 RESID 201 (I): N 122.732 122.732 120.794 1.938 RESID 201 (I): C 178.415 178.415 177.892 0.523 RESID 201 (I): CA 63.967 63.967 64.206 -0.239 RESID 201 (I): CB 37.242 37.242 37.789 -0.547 RESID 201 (I): H 6.728 6.728 7.122 -0.394 RESID 202 (L): N 119.251 119.251 120.405 -1.154 RESID 202 (L): C 180.658 180.658 178.948 1.710 RESID 202 (L): CA 57.064 57.064 57.703 -0.639 RESID 202 (L): CB 40.987 40.987 41.421 -0.434 RESID 202 (L): H 8.385 8.385 8.468 -0.083 RESID 203 (K): N 119.240 119.240 118.503 0.737 RESID 203 (K): C 178.347 178.347 177.102 1.245 RESID 203 (K): CA 58.297 58.297 57.928 0.368 RESID 203 (K): CB 30.704 30.704 32.553 -1.849 RESID 203 (K): H 8.395 8.395 8.457 -0.062 RESID 204 (A): N 120.584 120.584 121.049 -0.465 RESID 204 (A): C 178.811 178.811 177.593 1.218 RESID 204 (A): CA 52.939 52.939 51.770 1.169 RESID 204 (A): CB 17.462 17.462 19.317 -1.855 RESID 204 (A): H 7.115 7.115 7.419 -0.304 RESID 205 (L): N 118.684 118.684 120.014 -1.330 RESID 205 (L): C 178.468 178.468 177.810 0.658 RESID 205 (L): CA 55.890 55.890 54.055 1.835 RESID 205 (L): CB 41.404 41.404 42.731 -1.327 RESID 205 (L): H 7.352 7.352 7.186 0.166 RESID 206 (G): N 104.984 104.984 107.499 -2.515 RESID 206 (G): C 171.732 171.732 174.996 -3.264 RESID 206 (G): CA 43.912 43.912 44.134 -0.222 RESID 206 (G): H 7.381 7.381 8.449 -1.068 RESID 207 (P): C 178.227 178.227 177.613 0.614 RESID 207 (P): CA 63.017 63.017 63.936 -0.919 RESID 207 (P): CB 30.945 30.945 32.105 -1.160 RESID 208 (G): N 110.320 110.320 106.995 3.325 RESID 208 (G): C 174.622 174.622 173.580 1.042 RESID 208 (G): CA 44.911 44.911 44.449 0.462 RESID 208 (G): H 8.686 8.686 8.291 0.395 RESID 209 (A): N 123.707 123.707 126.394 -2.687 RESID 209 (A): C 177.737 177.737 177.731 0.006 RESID 209 (A): CA 52.003 52.003 52.360 -0.357 RESID 209 (A): CB 18.744 18.744 19.382 -0.638 RESID 209 (A): H 7.150 7.150 7.797 -0.647 RESID 210 (T): N 113.619 113.619 115.489 -1.870 RESID 210 (T): C 175.876 175.876 176.347 -0.471 RESID 210 (T): CA 60.024 60.024 61.039 -1.015 RESID 210 (T): CB 70.901 70.901 70.830 0.071 RESID 210 (T): H 8.527 8.527 8.139 0.388 RESID 211 (L): N 122.955 122.955 121.778 1.177 RESID 211 (L): C 179.156 179.156 178.717 0.439 RESID 211 (L): CA 57.708 57.708 58.235 -0.527 RESID 211 (L): CB 40.105 40.105 41.251 -1.146 RESID 211 (L): H 8.744 8.744 8.489 0.255 RESID 212 (E): N 117.895 117.895 120.098 -2.203 RESID 212 (E): C 179.562 179.562 178.684 0.878 RESID 212 (E): CA 59.890 59.890 59.775 0.115 RESID 212 (E): CB 28.175 28.175 29.145 -0.970 RESID 212 (E): H 8.475 8.475 8.704 -0.229 RESID 213 (E): N 120.952 120.952 120.055 0.897 RESID 213 (E): C 180.145 180.145 178.834 1.311 RESID 213 (E): CA 58.972 58.972 59.238 -0.266 RESID 213 (E): CB 28.702 28.702 29.493 -0.791 RESID 213 (E): H 7.697 7.697 7.545 0.152 RESID 214 (M): N 120.336 120.336 118.979 1.357 RESID 214 (M): C 177.479 177.479 178.481 -1.002 RESID 214 (M): CA 59.799 59.799 59.648 0.151 RESID 214 (M): CB 32.189 32.189 32.632 -0.443 RESID 214 (M): H 8.425 8.425 8.412 0.013 RESID 215 (M): N 117.288 117.288 119.637 -2.349 RESID 215 (M): C 179.727 179.727 178.186 1.541 RESID 215 (M): CA 58.940 58.940 58.427 0.513 RESID 215 (M): CB 31.779 31.779 32.079 -0.300 RESID 215 (M): H 8.724 8.724 8.383 0.341 RESID 216 (T): N 117.071 117.071 115.123 1.948 RESID 216 (T): C 176.723 176.723 176.934 -0.211 RESID 216 (T): CA 66.075 66.075 66.246 -0.172 RESID 216 (T): CB 68.086 68.086 68.741 -0.655 RESID 216 (T): H 8.249 8.249 7.977 0.272 RESID 217 (A): N 123.326 123.326 124.501 -1.175 RESID 217 (A): C 179.598 179.598 178.431 1.167 RESID 217 (A): CA 54.428 54.428 54.355 0.073 RESID 217 (A): CB 18.026 18.026 18.553 -0.527 RESID 217 (A): H 7.888 7.888 8.062 -0.174 RESID 218 (C): N 111.345 111.345 115.928 -4.583 RESID 218 (C): C 175.569 175.569 173.845 1.724 RESID 218 (C): CA 59.945 59.945 58.267 1.678 RESID 218 (C): CB 27.627 27.627 28.439 -0.812 RESID 218 (C): H 7.323 7.323 7.674 -0.351 RESID 219 (Q): N 122.489 122.489 121.440 1.049 RESID 219 (Q): C 176.515 176.515 176.451 0.064 RESID 219 (Q): CA 57.867 57.867 56.784 1.083 RESID 219 (Q): CB 27.685 27.685 28.066 -0.381 RESID 219 (Q): H 7.449 7.449 7.381 0.068 RESID 220 (G): N 109.961 109.961 112.648 -2.687 RESID 220 (G): C 174.537 174.537 174.033 0.504 RESID 220 (G): CA 44.908 44.908 45.285 -0.377 RESID 220 (G): H 8.537 8.537 8.604 -0.067 N HA C CA CB H RESID 3 (V): -0.673 ----- -0.396 -1.375 -1.976 -0.103 RESID 4 (Q): 0.437 ----- 0.728 0.111 -0.680 -0.195 RESID 5 (N): 1.789 ----- -0.042 -2.707 -0.890 -0.095 RESID 6 (L): -3.929 ----- 1.014 -0.355 -1.023 -0.538 RESID 7 (Q): -0.639 ----- 0.030 0.099 -0.663 -0.414 RESID 8 (G): 2.058 ----- 0.609 0.026 ----- 0.338 RESID 9 (Q): 1.024 ----- -0.237 -1.357 -0.851 -0.156 RESID 10 (M): -3.026 ----- 0.246 -1.595 -1.304 -0.130 RESID 11 (V): -1.085 ----- 0.473 0.694 -2.027 0.276 RESID 12 (H): -1.647 ----- ----- 0.394 1.040 -0.055 RESID 13 (Q): -0.641 ----- -0.659 -0.731 0.650 -0.062 RESID 14 (A): -0.474 ----- 0.246 -0.523 -1.599 -0.156 RESID 15 (I): -0.587 ----- -2.132 0.509 0.251 -0.303 RESID 16 (S): 0.231 ----- 0.105 -1.552 -0.597 -0.049 RESID 17 (P): ----- ----- 0.509 -0.403 -0.726 ----- RESID 18 (R): -0.759 ----- 0.739 -0.982 -0.941 -0.735 RESID 19 (T): 1.345 ----- -0.679 -0.636 -0.869 0.283 RESID 20 (L): -1.450 ----- 0.191 -0.489 -1.451 -0.526 RESID 21 (N): -1.386 ----- -0.113 -0.269 -0.487 0.170 RESID 22 (A): -0.944 ----- ----- -0.699 -0.729 -0.267 RESID 23 (W): ----- ----- -2.178 -1.898 ----- ----- RESID 24 (V): -1.165 ----- 0.836 0.340 -1.125 0.010 RESID 25 (K): -2.441 ----- 0.209 0.057 -0.975 0.127 RESID 26 (V): ----- ----- -0.478 -1.249 ----- ----- RESID 27 (V): 1.358 ----- 1.246 -0.930 ----- -0.092 RESID 28 (E): 1.058 ----- -0.781 -0.593 -0.581 0.600 RESID 29 (E): -1.420 ----- -0.185 0.287 -0.334 -0.044 RESID 30 (K): -3.662 ----- 0.839 0.999 1.000 0.085 RESID 31 (A): -0.047 ----- -2.806 -1.796 -1.845 0.379 RESID 32 (F): -2.189 ----- 0.048 1.407 -1.553 -1.144 RESID 33 (S): -3.293 ----- -1.288 0.755 -1.294 -0.430 RESID 34 (P): ----- ----- 0.584 0.546 -0.854 ----- RESID 35 (E): -1.562 ----- -1.266 -0.392 -0.092 0.680 RESID 36 (V): -2.683 ----- -0.922 -1.451 -0.891 0.225 RESID 37 (I): -0.863 ----- 0.400 0.184 -1.470 -0.086 RESID 38 (P): ----- ----- 1.299 -1.065 -1.733 ----- RESID 39 (M): -0.561 ----- -1.216 0.389 -0.559 -0.562 RESID 40 (F): -0.256 ----- 1.127 -0.064 -1.203 -0.271 RESID 41 (S): -0.123 ----- -0.416 0.576 ----- 0.236 RESID 42 (A): -1.307 ----- 0.024 -0.484 -1.284 0.198 RESID 43 (L): ----- ----- -1.560 -1.164 ----- ----- RESID 44 (S): -2.560 ----- 1.424 -0.221 0.518 -0.432 RESID 45 (E): 2.957 ----- 0.432 0.122 -1.323 -0.152 RESID 46 (G): 3.656 ----- 0.601 0.183 ----- 0.659 RESID 47 (A): -4.510 ----- 1.247 0.649 -0.154 -0.063 RESID 48 (T): -6.569 ----- -0.129 -0.728 0.410 0.668 RESID 49 (P): ----- ----- -1.566 0.423 -1.948 ----- RESID 50 (Q): -0.811 ----- 1.037 0.680 0.066 0.056 RESID 51 (D): 0.238 ----- -0.856 -0.120 0.117 0.201 RESID 52 (L): 1.330 ----- 0.169 -0.493 -2.435 -0.322 RESID 53 (N): 0.820 ----- 0.669 0.157 -0.630 0.144 RESID 54 (T): 1.805 ----- 0.290 -0.073 -1.026 0.369 RESID 55 (M): 0.826 ----- 0.840 2.701 0.592 -0.099 RESID 56 (L): 0.744 ----- -0.642 -0.030 -1.078 0.479 RESID 57 (N): -1.765 ----- -1.034 -1.650 -1.027 -0.228 RESID 58 (T): -4.065 ----- -0.576 -1.807 -0.366 -0.300 RESID 59 (V): 3.976 ----- -0.137 2.818 -0.256 -0.254 RESID 60 (G): 2.188 ----- -0.750 -2.268 ----- 0.729 RESID 61 (G): 1.074 ----- -1.379 -0.952 ----- -0.043 RESID 62 (H): -2.829 ----- ----- -0.323 0.558 0.646 RESID 63 (Q): -4.138 ----- 1.088 0.422 -1.353 0.381 RESID 64 (A): 0.062 ----- 1.719 -0.023 -1.182 0.190 RESID 65 (A): 1.370 ----- 0.182 -0.439 -0.951 0.050 RESID 66 (M): -3.191 ----- 1.296 -2.007 -2.265 -0.166 RESID 67 (Q): 1.266 ----- 0.015 -0.702 -1.735 -0.004 RESID 68 (M): 0.918 ----- 0.760 -1.051 -1.020 -0.163 RESID 69 (L): 3.366 ----- -0.349 0.524 -0.544 -0.122 RESID 70 (K): -0.878 ----- 0.174 -0.984 -1.523 -0.087 RESID 71 (E): 1.013 ----- -0.069 -0.217 -1.189 0.203 RESID 72 (T): 1.276 ----- -0.444 -0.278 -0.472 0.080 RESID 73 (I): 0.367 ----- -0.700 -0.161 -0.783 -0.419 RESID 74 (N): -1.709 ----- 1.445 -1.237 -1.131 -0.480 RESID 75 (E): 1.042 ----- 0.725 -0.141 -0.986 0.013 RESID 76 (E): 2.008 ----- 0.910 -0.704 -2.242 -0.050 RESID 77 (A): 3.022 ----- -0.692 -0.452 -1.335 0.318 RESID 78 (A): -0.895 ----- 1.663 -0.712 -1.462 -0.273 RESID 79 (E): 1.573 ----- 0.355 -0.353 -1.287 0.034 RESID 80 (W): 0.094 ----- 1.483 0.748 -0.721 -0.205 RESID 81 (D): 0.873 ----- 0.367 -0.057 -1.870 -0.021 RESID 82 (R): 2.118 ----- -0.017 0.660 -0.300 0.365 RESID 83 (L): 1.889 ----- -0.325 -1.451 -0.713 -0.213 RESID 84 (H): 1.723 ----- ----- -0.306 -2.116 -0.212 RESID 85 (P): ----- ----- 0.720 0.409 -1.410 ----- RESID 86 (V): -0.641 ----- 1.488 -1.175 -0.364 -0.131 RESID 87 (H): -1.134 ----- ----- 0.000 -1.541 0.202 RESID 88 (A): 0.015 ----- -0.297 -0.826 -0.906 -0.157 RESID 89 (G): 0.422 ----- -1.583 -0.182 ----- -0.249 RESID 90 (P): ----- ----- 0.698 -0.441 -1.392 ----- RESID 91 (I): 5.340 ----- -0.058 -0.315 -1.233 0.283 RESID 92 (A): 1.093 ----- -2.064 -0.859 -1.274 -0.700 RESID 93 (P): ----- ----- 0.934 -1.069 -1.229 ----- RESID 94 (G): 8.338 ----- 0.326 -0.097 ----- 0.135 RESID 95 (Q): 0.651 ----- 0.272 -0.631 -2.848 -0.106 RESID 96 (M): 0.628 ----- 0.737 -0.454 -1.458 -0.069 RESID 97 (R): -2.374 ----- -1.031 -1.453 -2.108 0.079 RESID 98 (E): -1.463 ----- -0.575 -0.954 -0.913 -0.106 RESID 99 (P): ----- ----- 0.852 0.192 ----- ----- RESID 100 (R): 1.382 ----- 0.035 -1.852 -2.137 1.220 RESID 101 (G): 8.328 ----- 0.118 0.449 ----- 2.316 RESID 102 (S): -0.880 ----- 0.872 -0.851 -1.141 0.733 RESID 103 (D): 0.026 ----- 1.803 -0.642 0.236 -0.083 RESID 104 (I): 7.099 ----- -3.796 1.281 -1.678 -0.043 RESID 105 (A): -5.811 ----- 0.272 -1.413 -1.679 -0.654 RESID 106 (G): -3.160 ----- -1.712 -1.170 ----- -0.448 RESID 107 (T): -2.150 ----- 1.415 -1.641 -0.688 0.291 RESID 108 (T): -7.995 ----- -0.176 -1.182 -0.744 -0.549 RESID 109 (S): -4.376 ----- 0.851 -3.275 1.021 -0.857 RESID 110 (T): -1.091 ----- 0.244 -1.447 0.782 0.627 RESID 111 (L): -0.532 ----- -0.285 -1.111 -1.358 0.272 RESID 112 (Q): -2.627 ----- 1.654 -0.013 -1.019 -0.644 RESID 113 (E): 1.604 ----- -1.194 -0.641 -0.805 -0.016 RESID 114 (Q): -1.172 ----- -0.439 0.150 -2.047 -0.153 RESID 115 (I): -1.612 ----- 1.400 0.125 -0.381 -0.092 RESID 116 (G): 3.017 ----- 0.377 -0.392 ----- -0.196 RESID 117 (W): -0.702 ----- -0.049 2.331 -2.297 0.328 RESID 118 (M): -1.023 ----- 0.194 0.438 0.835 0.172 RESID 119 (T): -2.910 ----- -1.447 -0.848 0.115 -0.001 RESID 120 (H): 0.608 ----- ----- -0.376 -2.718 -0.619 RESID 121 (N): 1.002 ----- -1.222 -1.866 0.842 -1.062 RESID 123 (P): ----- ----- 1.248 0.934 -0.403 ----- RESID 124 (I): 0.729 ----- 1.523 1.502 -0.811 -0.428 RESID 125 (P): ----- ----- -0.203 0.384 -2.059 ----- RESID 126 (V): -2.734 ----- -0.635 -0.232 -0.837 0.934 RESID 127 (G): -1.821 ----- -0.925 -0.494 ----- -0.701 RESID 128 (E): -0.423 ----- 0.775 -1.165 -1.048 -0.085 RESID 129 (I): 1.408 ----- -1.169 -0.165 -0.545 0.045 RESID 130 (Y): -2.298 ----- 1.152 -4.047 -1.973 -0.475 RESID 131 (K): -2.574 ----- -1.223 0.231 -1.058 0.102 RESID 132 (R): -1.031 ----- 0.183 -0.024 -1.466 -0.364 RESID 133 (W): 2.707 ----- -0.563 -1.043 0.145 0.243 RESID 134 (I): -0.645 ----- -0.055 -0.837 -0.586 0.440 RESID 135 (I): 1.530 ----- 0.361 0.340 -1.085 0.554 RESID 136 (L): 1.974 ----- 1.502 0.613 -0.430 -0.095 RESID 137 (G): 1.389 ----- -0.814 -0.118 ----- 0.074 RESID 138 (L): 0.742 ----- 0.261 -0.255 -0.515 1.058 RESID 139 (N): 0.105 ----- 0.137 -0.246 -0.004 0.216 RESID 140 (K): -0.364 ----- -0.244 0.175 -0.835 -0.097 RESID 141 (I): 0.272 ----- -0.107 -0.513 -0.848 -0.145 RESID 142 (V): 0.397 ----- 1.684 -0.401 -0.660 0.222 RESID 143 (R): -0.779 ----- -0.230 -0.540 -1.277 -0.361 RESID 144 (M): 2.783 ----- ----- 0.092 -1.191 0.182 RESID 150 (I): ----- ----- -1.346 -10.134 ----- ----- RESID 151 (L): 1.420 ----- 1.595 0.839 -1.789 0.164 RESID 152 (D): 0.262 ----- ----- 1.498 -3.919 -0.513 RESID 154 (R): ----- ----- 0.437 0.104 -1.455 ----- RESID 155 (Q): 1.755 ----- 2.095 -0.481 -3.021 -0.052 RESID 156 (G): 4.320 ----- -1.560 1.582 ----- 1.274 RESID 157 (P): ----- ----- -0.166 0.561 ----- ----- RESID 158 (K): -0.038 ----- -0.082 -1.517 -1.505 0.491 RESID 159 (E): 3.933 ----- -0.283 -0.430 0.748 -0.608 RESID 160 (P): ----- ----- 0.470 -0.177 -0.564 ----- RESID 161 (F): 3.411 ----- -0.093 0.120 -1.336 0.205 RESID 162 (R): -1.550 ----- 0.135 0.150 -0.024 0.482 RESID 163 (D): -1.492 ----- 0.154 -0.208 -1.262 -0.843 RESID 164 (Y): 2.413 ----- -0.889 -2.300 -0.738 -0.159 RESID 165 (V): 1.355 ----- -0.056 -0.705 -0.539 0.226 RESID 166 (D): -1.035 ----- -0.037 -0.073 0.287 -0.320 RESID 167 (R): -0.365 ----- 0.462 0.058 -0.962 -0.182 RESID 168 (F): 3.171 ----- ----- 0.074 ----- 0.407 RESID 193 (N): ----- ----- 1.109 -1.061 -2.796 ----- RESID 194 (A): 2.444 ----- -0.461 -0.671 -1.757 -0.290 RESID 195 (N): 1.762 ----- -2.346 -0.824 -2.482 0.756 RESID 196 (P): ----- ----- 0.845 0.060 -0.579 ----- RESID 197 (D): -1.426 ----- 0.574 0.291 -0.043 -0.995 RESID 198 (C): -2.886 ----- 0.351 1.617 -0.972 -0.729 RESID 199 (K): 0.816 ----- -0.223 0.794 -0.945 0.904 RESID 200 (T): -1.963 ----- 0.038 0.131 -0.433 -0.046 RESID 201 (I): 1.938 ----- 0.523 -0.239 -0.547 -0.394 RESID 202 (L): -1.154 ----- 1.710 -0.639 -0.434 -0.083 RESID 203 (K): 0.737 ----- 1.245 0.368 -1.849 -0.062 RESID 204 (A): -0.465 ----- 1.218 1.169 -1.855 -0.304 RESID 205 (L): -1.330 ----- 0.658 1.835 -1.327 0.166 RESID 206 (G): -2.515 ----- -3.264 -0.222 ----- -1.068 RESID 207 (P): ----- ----- 0.614 -0.919 -1.160 ----- RESID 208 (G): 3.325 ----- 1.042 0.462 ----- 0.395 RESID 209 (A): -2.687 ----- 0.006 -0.357 -0.638 -0.647 RESID 210 (T): -1.870 ----- -0.471 -1.015 0.071 0.388 RESID 211 (L): 1.177 ----- 0.439 -0.527 -1.146 0.255 RESID 212 (E): -2.203 ----- 0.878 0.115 -0.970 -0.229 RESID 213 (E): 0.897 ----- 1.311 -0.266 -0.791 0.152 RESID 214 (M): 1.357 ----- -1.002 0.151 -0.443 0.013 RESID 215 (M): -2.349 ----- 1.541 0.513 -0.300 0.341 RESID 216 (T): 1.948 ----- -0.211 -0.172 -0.655 0.272 RESID 217 (A): -1.175 ----- 1.167 0.073 -0.527 -0.174 RESID 218 (C): -4.583 ----- 1.724 1.678 -0.812 -0.351 RESID 219 (Q): 1.049 ----- 0.064 1.083 -0.381 0.068 RESID 220 (G): -2.687 ----- 0.504 -0.377 ----- -0.067 DATA CS_STAT_INFO N RMS: 2.408 ppm Count: 168 Average Difference: 0.067 +/- 2.414 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.012 ppm Count: 179 Average Difference: -0.092 +/- 1.010 ppm DATA CS_STAT_INFO CA RMS: 1.243 ppm Count: 188 Average Difference: 0.326 +/- 1.203 ppm DATA CS_STAT_INFO CB RMS: 1.276 ppm Count: 164 Average Difference: 0.955 +/- 0.849 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 168 Average Difference: 0.005 +/- 0.460 ppm ############################################################################ For conformer 37: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 119.776 2.021 RESID 2 (I): C 175.076 175.076 175.784 -0.708 RESID 2 (I): CA 60.065 60.065 60.216 -0.151 RESID 2 (I): CB 36.922 36.922 40.821 -3.899 RESID 2 (I): H 8.833 8.833 8.121 0.712 RESID 3 (V): N 123.386 123.386 124.534 -1.148 RESID 3 (V): C 173.600 173.600 173.894 -0.294 RESID 3 (V): CA 58.889 58.889 59.971 -1.082 RESID 3 (V): CB 34.329 34.329 36.325 -1.996 RESID 3 (V): H 8.866 8.866 9.111 -0.245 RESID 4 (Q): N 122.509 122.509 121.255 1.254 RESID 4 (Q): C 176.878 176.878 175.539 1.339 RESID 4 (Q): CA 54.598 54.598 53.920 0.678 RESID 4 (Q): CB 29.830 29.830 29.349 0.480 RESID 4 (Q): H 8.295 8.295 8.449 -0.154 RESID 5 (N): N 124.919 124.919 121.011 3.908 RESID 5 (N): C 177.265 177.265 177.529 -0.264 RESID 5 (N): CA 50.735 50.735 52.913 -2.178 RESID 5 (N): CB 38.044 38.044 39.558 -1.514 RESID 5 (N): H 8.826 8.826 8.850 -0.024 RESID 6 (L): N 119.054 119.054 123.709 -4.655 RESID 6 (L): C 178.117 178.117 177.917 0.200 RESID 6 (L): CA 57.091 57.091 57.230 -0.139 RESID 6 (L): CB 40.486 40.486 41.322 -0.836 RESID 6 (L): H 8.122 8.122 8.696 -0.574 RESID 7 (Q): N 116.418 116.418 117.138 -0.720 RESID 7 (Q): C 176.219 176.219 176.236 -0.017 RESID 7 (Q): CA 55.744 55.744 55.759 -0.015 RESID 7 (Q): CB 27.704 27.704 28.765 -1.061 RESID 7 (Q): H 7.508 7.508 8.207 -0.699 RESID 8 (G): N 108.195 108.195 106.186 2.009 RESID 8 (G): C 174.173 174.173 173.985 0.188 RESID 8 (G): CA 44.989 44.989 45.159 -0.170 RESID 8 (G): H 8.030 8.030 7.571 0.459 RESID 9 (Q): N 120.479 120.479 119.297 1.182 RESID 9 (Q): C 175.131 175.131 175.540 -0.409 RESID 9 (Q): CA 53.889 53.889 55.144 -1.255 RESID 9 (Q): CB 28.735 28.735 29.232 -0.497 RESID 9 (Q): H 7.856 7.856 8.030 -0.174 RESID 10 (M): N 121.290 121.290 123.022 -1.732 RESID 10 (M): C 175.928 175.928 176.050 -0.122 RESID 10 (M): CA 53.759 53.759 54.417 -0.658 RESID 10 (M): CB 30.347 30.347 31.171 -0.824 RESID 10 (M): H 8.403 8.403 8.601 -0.199 RESID 11 (V): N 120.364 120.364 122.937 -2.573 RESID 11 (V): C 174.208 174.208 174.518 -0.310 RESID 11 (V): CA 59.235 59.235 60.009 -0.774 RESID 11 (V): CB 34.606 34.606 35.708 -1.102 RESID 11 (V): H 9.036 9.036 9.052 -0.016 RESID 12 (H): N 121.877 121.877 122.010 -0.133 RESID 12 (H): CA 56.827 56.827 55.202 1.625 RESID 12 (H): CB 31.713 31.713 31.169 0.544 RESID 12 (H): H 8.642 8.642 8.540 0.102 RESID 13 (Q): N 126.102 126.102 127.130 -1.028 RESID 13 (Q): C 173.703 173.703 173.879 -0.176 RESID 13 (Q): CA 53.626 53.626 54.213 -0.587 RESID 13 (Q): CB 31.524 31.524 30.933 0.591 RESID 13 (Q): H 7.905 7.905 7.772 0.133 RESID 14 (A): N 125.798 125.798 126.957 -1.159 RESID 14 (A): C 178.115 178.115 177.985 0.130 RESID 14 (A): CA 51.739 51.739 52.048 -0.309 RESID 14 (A): CB 18.009 18.009 19.671 -1.662 RESID 14 (A): H 8.248 8.248 8.192 0.056 RESID 15 (I): N 121.853 121.853 118.455 3.398 RESID 15 (I): C 174.670 174.670 176.028 -1.358 RESID 15 (I): CA 61.604 61.604 61.507 0.097 RESID 15 (I): CB 37.613 37.613 38.083 -0.470 RESID 15 (I): H 8.207 8.207 8.373 -0.166 RESID 16 (S): N 123.681 123.681 122.302 1.379 RESID 16 (S): C 174.298 174.298 174.490 -0.192 RESID 16 (S): CA 55.823 55.823 57.150 -1.327 RESID 16 (S): CB 63.057 63.057 63.446 -0.389 RESID 16 (S): H 8.391 8.391 8.415 -0.024 RESID 17 (P): C 178.827 178.827 177.979 0.848 RESID 17 (P): CA 65.038 65.038 65.309 -0.271 RESID 17 (P): CB 31.142 31.142 31.750 -0.608 RESID 18 (R): N 116.467 116.467 116.198 0.269 RESID 18 (R): C 179.351 179.351 178.075 1.276 RESID 18 (R): CA 58.853 58.853 59.404 -0.551 RESID 18 (R): CB 28.926 28.926 29.152 -0.226 RESID 18 (R): H 7.914 7.914 8.575 -0.661 RESID 19 (T): N 119.838 119.838 118.186 1.652 RESID 19 (T): C 175.796 175.796 176.480 -0.684 RESID 19 (T): CA 65.919 65.919 66.514 -0.595 RESID 19 (T): CB 67.762 67.762 68.447 -0.685 RESID 19 (T): H 7.620 7.620 7.281 0.339 RESID 20 (L): N 121.383 121.383 122.994 -1.611 RESID 20 (L): C 178.591 178.591 178.639 -0.048 RESID 20 (L): CA 57.802 57.802 58.244 -0.442 RESID 20 (L): CB 40.426 40.426 41.991 -1.565 RESID 20 (L): H 7.963 7.963 8.577 -0.614 RESID 21 (N): N 116.284 116.284 117.589 -1.305 RESID 21 (N): C 177.526 177.526 177.515 0.011 RESID 21 (N): CA 55.679 55.679 56.217 -0.538 RESID 21 (N): CB 37.657 37.657 38.325 -0.668 RESID 21 (N): H 8.518 8.518 8.340 0.178 RESID 22 (A): N 122.464 122.464 123.350 -0.886 RESID 22 (A): CA 54.486 54.486 55.150 -0.664 RESID 22 (A): CB 17.409 17.409 18.104 -0.695 RESID 22 (A): H 7.686 7.686 7.967 -0.281 RESID 23 (W): C 175.906 175.906 178.111 -2.205 RESID 23 (W): CA 58.118 58.118 60.131 -2.013 RESID 24 (V): N 118.364 118.364 118.470 -0.106 RESID 24 (V): C 178.306 178.306 177.820 0.486 RESID 24 (V): CA 66.121 66.121 65.967 0.154 RESID 24 (V): CB 30.675 30.675 31.096 -0.421 RESID 24 (V): H 8.211 8.211 8.047 0.164 RESID 25 (K): N 118.058 118.058 121.268 -3.210 RESID 25 (K): C 178.704 178.704 178.617 0.087 RESID 25 (K): CA 58.386 58.386 59.466 -1.080 RESID 25 (K): CB 30.792 30.792 32.370 -1.578 RESID 25 (K): H 7.664 7.664 7.532 0.132 RESID 26 (V): C 177.469 177.469 178.009 -0.540 RESID 26 (V): CA 65.601 65.601 66.771 -1.170 RESID 27 (V): N 120.450 120.450 119.434 1.016 RESID 27 (V): C 179.017 179.017 177.668 1.349 RESID 27 (V): CA 65.332 65.332 66.299 -0.967 RESID 27 (V): H 7.267 7.267 7.385 -0.118 RESID 28 (E): N 120.013 120.013 118.735 1.278 RESID 28 (E): C 178.548 178.548 179.163 -0.615 RESID 28 (E): CA 58.829 58.829 59.030 -0.201 RESID 28 (E): CB 28.996 28.996 29.418 -0.422 RESID 28 (E): H 8.152 8.152 7.501 0.651 RESID 29 (E): N 116.341 116.341 118.398 -2.057 RESID 29 (E): C 178.425 178.425 178.773 -0.348 RESID 29 (E): CA 58.074 58.074 58.086 -0.011 RESID 29 (E): CB 29.963 29.963 30.218 -0.255 RESID 29 (E): H 8.016 8.016 8.091 -0.075 RESID 30 (K): N 115.917 115.917 119.787 -3.870 RESID 30 (K): C 176.723 176.723 175.654 1.069 RESID 30 (K): CA 54.979 54.979 53.992 0.987 RESID 30 (K): CB 31.428 31.428 30.039 1.389 RESID 30 (K): H 8.305 8.305 8.306 -0.001 RESID 31 (A): N 123.568 123.568 123.359 0.209 RESID 31 (A): C 174.002 174.002 176.685 -2.683 RESID 31 (A): CA 52.659 52.659 54.404 -1.746 RESID 31 (A): CB 16.561 16.561 18.438 -1.877 RESID 31 (A): H 7.776 7.776 7.270 0.506 RESID 32 (F): N 113.734 113.734 117.392 -3.658 RESID 32 (F): C 174.655 174.655 174.743 -0.088 RESID 32 (F): CA 57.609 57.609 55.869 1.740 RESID 32 (F): CB 36.684 36.684 38.116 -1.432 RESID 32 (F): H 7.165 7.165 8.118 -0.953 RESID 33 (S): N 114.771 114.771 118.840 -4.069 RESID 33 (S): C 173.330 173.330 174.361 -1.031 RESID 33 (S): CA 56.575 56.575 58.380 -1.805 RESID 33 (S): CB 62.710 62.710 63.228 -0.519 RESID 33 (S): H 7.103 7.103 7.524 -0.421 RESID 34 (P): C 178.587 178.587 178.450 0.137 RESID 34 (P): CA 65.758 65.758 65.537 0.221 RESID 34 (P): CB 30.853 30.853 31.837 -0.984 RESID 35 (E): N 116.146 116.146 117.187 -1.041 RESID 35 (E): C 177.344 177.344 178.549 -1.205 RESID 35 (E): CA 58.325 58.325 58.986 -0.661 RESID 35 (E): CB 28.896 28.896 29.002 -0.106 RESID 35 (E): H 8.524 8.524 8.751 -0.227 RESID 36 (V): N 117.234 117.234 119.828 -2.594 RESID 36 (V): C 176.812 176.812 177.102 -0.290 RESID 36 (V): CA 64.662 64.662 65.875 -1.213 RESID 36 (V): CB 30.815 30.815 31.925 -1.110 RESID 36 (V): H 8.182 8.182 7.933 0.249 RESID 37 (I): N 119.576 119.576 120.640 -1.064 RESID 37 (I): C 175.364 175.364 174.906 0.458 RESID 37 (I): CA 67.294 67.294 67.179 0.115 RESID 37 (I): CB 34.073 34.073 35.545 -1.472 RESID 37 (I): H 7.438 7.438 7.594 -0.156 RESID 38 (P): C 180.208 180.208 178.868 1.340 RESID 38 (P): CA 64.949 64.949 66.052 -1.103 RESID 38 (P): CB 29.647 29.647 31.419 -1.772 RESID 39 (M): N 116.366 116.366 117.218 -0.852 RESID 39 (M): C 177.328 177.328 178.388 -1.060 RESID 39 (M): CA 57.774 57.774 57.930 -0.156 RESID 39 (M): CB 31.107 31.107 31.934 -0.827 RESID 39 (M): H 7.018 7.018 7.615 -0.597 RESID 40 (F): N 120.980 120.980 120.979 0.001 RESID 40 (F): C 178.739 178.739 177.406 1.333 RESID 40 (F): CA 61.458 61.458 61.617 -0.159 RESID 40 (F): CB 37.615 37.615 38.853 -1.238 RESID 40 (F): H 8.748 8.748 8.907 -0.159 RESID 41 (S): N 114.837 114.837 114.833 0.004 RESID 41 (S): C 175.784 175.784 175.676 0.108 RESID 41 (S): CA 61.979 61.979 61.042 0.937 RESID 41 (S): H 8.327 8.327 8.117 0.210 RESID 42 (A): N 122.409 122.409 122.912 -0.503 RESID 42 (A): C 180.423 180.423 180.411 0.012 RESID 42 (A): CA 54.191 54.191 54.625 -0.434 RESID 42 (A): CB 17.418 17.418 18.816 -1.398 RESID 42 (A): H 7.703 7.703 7.452 0.251 RESID 43 (L): C 176.663 176.663 178.376 -1.713 RESID 43 (L): CA 55.701 55.701 56.935 -1.234 RESID 44 (S): N 109.630 109.630 113.119 -3.489 RESID 44 (S): C 174.789 174.789 173.524 1.265 RESID 44 (S): CA 57.060 57.060 58.218 -1.158 RESID 44 (S): CB 62.801 62.801 62.653 0.148 RESID 44 (S): H 7.083 7.083 7.502 -0.419 RESID 45 (E): N 125.573 125.573 121.662 3.911 RESID 45 (E): C 178.209 178.209 177.376 0.833 RESID 45 (E): CA 57.828 57.828 57.872 -0.044 RESID 45 (E): CB 28.286 28.286 29.528 -1.242 RESID 45 (E): H 7.005 7.005 6.981 0.024 RESID 46 (G): N 115.883 115.883 110.413 5.470 RESID 46 (G): C 174.335 174.335 174.170 0.165 RESID 46 (G): CA 45.438 45.438 45.132 0.306 RESID 46 (G): H 9.218 9.218 8.460 0.758 RESID 47 (A): N 120.289 120.289 124.732 -4.443 RESID 47 (A): C 178.457 178.457 177.054 1.403 RESID 47 (A): CA 52.699 52.699 52.087 0.612 RESID 47 (A): CB 19.300 19.300 19.547 -0.247 RESID 47 (A): H 7.425 7.425 7.473 -0.048 RESID 48 (T): N 109.456 109.456 116.258 -6.802 RESID 48 (T): C 174.625 174.625 174.522 0.103 RESID 48 (T): CA 59.497 59.497 60.282 -0.785 RESID 48 (T): CB 68.913 68.913 68.411 0.502 RESID 48 (T): H 8.714 8.714 8.161 0.553 RESID 49 (P): C 176.943 176.943 178.281 -1.338 RESID 49 (P): CA 66.751 66.751 66.333 0.418 RESID 49 (P): CB 29.736 29.736 31.573 -1.837 RESID 50 (Q): N 116.430 116.430 117.389 -0.959 RESID 50 (Q): C 178.919 178.919 177.762 1.157 RESID 50 (Q): CA 59.693 59.693 58.972 0.721 RESID 50 (Q): CB 28.084 28.084 27.941 0.143 RESID 50 (Q): H 8.343 8.343 7.864 0.479 RESID 51 (D): N 120.777 120.777 120.566 0.211 RESID 51 (D): C 178.224 178.224 179.089 -0.865 RESID 51 (D): CA 57.243 57.243 57.308 -0.065 RESID 51 (D): CB 40.659 40.659 40.469 0.190 RESID 51 (D): H 7.911 7.911 7.671 0.240 RESID 52 (L): N 120.348 120.348 119.475 0.873 RESID 52 (L): C 178.982 178.982 179.070 -0.088 RESID 52 (L): CA 57.719 57.719 58.174 -0.455 RESID 52 (L): CB 39.370 39.370 41.763 -2.393 RESID 52 (L): H 8.047 8.047 8.310 -0.263 RESID 53 (N): N 118.184 118.184 116.701 1.483 RESID 53 (N): C 178.149 178.149 177.523 0.626 RESID 53 (N): CA 56.040 56.040 56.198 -0.158 RESID 53 (N): CB 36.716 36.716 38.607 -1.891 RESID 53 (N): H 8.598 8.598 8.361 0.237 RESID 54 (T): N 120.221 120.221 117.908 2.313 RESID 54 (T): C 177.093 177.093 176.858 0.235 RESID 54 (T): CA 66.747 66.747 66.754 -0.007 RESID 54 (T): CB 67.605 67.605 68.598 -0.993 RESID 54 (T): H 8.376 8.376 8.028 0.348 RESID 55 (M): N 120.351 120.351 119.821 0.530 RESID 55 (M): C 179.471 179.471 179.325 0.146 RESID 55 (M): CA 59.922 59.922 57.707 2.215 RESID 55 (M): CB 32.091 32.091 31.702 0.389 RESID 55 (M): H 7.899 7.899 8.017 -0.118 RESID 56 (L): N 121.056 121.056 119.486 1.570 RESID 56 (L): C 178.977 178.977 179.728 -0.751 RESID 56 (L): CA 57.792 57.792 57.639 0.153 RESID 56 (L): CB 40.223 40.223 41.395 -1.172 RESID 56 (L): H 8.531 8.531 8.110 0.421 RESID 57 (N): N 116.462 116.462 117.982 -1.520 RESID 57 (N): C 177.102 177.102 177.723 -0.621 RESID 57 (N): CA 54.773 54.773 55.933 -1.160 RESID 57 (N): CB 37.592 37.592 38.722 -1.130 RESID 57 (N): H 8.376 8.376 8.614 -0.238 RESID 58 (T): N 111.759 111.759 112.931 -1.172 RESID 58 (T): C 174.958 174.958 175.885 -0.927 RESID 58 (T): CA 63.640 63.640 65.022 -1.382 RESID 58 (T): CB 69.069 69.069 69.420 -0.351 RESID 58 (T): H 7.485 7.485 7.767 -0.282 RESID 59 (V): N 120.111 120.111 116.323 3.788 RESID 59 (V): C 175.994 175.994 176.120 -0.126 RESID 59 (V): CA 62.564 62.564 59.689 2.875 RESID 59 (V): CB 30.523 30.523 31.157 -0.634 RESID 59 (V): H 7.304 7.304 7.562 -0.258 RESID 60 (G): N 113.268 113.268 111.091 2.177 RESID 60 (G): C 174.472 174.472 175.236 -0.764 RESID 60 (G): CA 44.892 44.892 47.166 -2.274 RESID 60 (G): H 8.192 8.192 7.464 0.728 RESID 61 (G): N 108.982 108.982 107.972 1.010 RESID 61 (G): C 173.931 173.931 175.345 -1.414 RESID 61 (G): CA 44.891 44.891 45.852 -0.961 RESID 61 (G): H 8.208 8.208 8.258 -0.050 RESID 62 (H): N 119.366 119.366 122.085 -2.719 RESID 62 (H): CA 55.375 55.375 55.583 -0.208 RESID 62 (H): CB 28.338 28.338 27.906 0.432 RESID 62 (H): H 8.250 8.250 7.591 0.659 RESID 63 (Q): N 120.109 120.109 125.543 -5.434 RESID 63 (Q): C 178.616 178.616 177.037 1.579 RESID 63 (Q): CA 60.120 60.120 59.791 0.329 RESID 63 (Q): CB 27.520 27.520 28.900 -1.380 RESID 63 (Q): H 8.314 8.314 7.928 0.386 RESID 64 (A): N 122.074 122.074 121.919 0.155 RESID 64 (A): C 180.645 180.645 179.050 1.595 RESID 64 (A): CA 54.781 54.781 54.754 0.027 RESID 64 (A): CB 16.830 16.830 17.972 -1.142 RESID 64 (A): H 8.641 8.641 8.468 0.173 RESID 65 (A): N 122.037 122.037 120.442 1.595 RESID 65 (A): C 179.165 179.165 178.909 0.256 RESID 65 (A): CA 54.300 54.300 54.797 -0.498 RESID 65 (A): CB 17.403 17.403 18.367 -0.964 RESID 65 (A): H 7.947 7.947 7.971 -0.024 RESID 66 (M): N 115.905 115.905 118.857 -2.952 RESID 66 (M): C 179.427 179.427 178.359 1.068 RESID 66 (M): CA 56.210 56.210 58.427 -2.217 RESID 66 (M): CB 29.680 29.680 32.050 -2.370 RESID 66 (M): H 8.328 8.328 8.531 -0.203 RESID 67 (Q): N 120.620 120.620 118.640 1.980 RESID 67 (Q): C 178.381 178.381 178.675 -0.294 RESID 67 (Q): CA 58.494 58.494 58.876 -0.382 RESID 67 (Q): CB 26.902 26.902 28.581 -1.679 RESID 67 (Q): H 8.177 8.177 8.217 -0.040 RESID 68 (M): N 119.708 119.708 118.802 0.906 RESID 68 (M): C 179.669 179.669 178.797 0.872 RESID 68 (M): CA 58.422 58.422 57.565 0.857 RESID 68 (M): CB 31.717 31.717 31.801 -0.084 RESID 68 (M): H 7.565 7.565 7.763 -0.198 RESID 69 (L): N 123.233 123.233 120.209 3.024 RESID 69 (L): C 178.454 178.454 179.100 -0.646 RESID 69 (L): CA 58.509 58.509 58.139 0.370 RESID 69 (L): CB 40.712 40.712 41.116 -0.404 RESID 69 (L): H 8.292 8.292 8.521 -0.229 RESID 70 (K): N 119.545 119.545 119.373 0.172 RESID 70 (K): C 178.891 178.891 178.893 -0.002 RESID 70 (K): CA 59.369 59.369 60.569 -1.200 RESID 70 (K): CB 30.800 30.800 32.098 -1.298 RESID 70 (K): H 8.309 8.309 8.357 -0.048 RESID 71 (E): N 119.052 119.052 118.385 0.667 RESID 71 (E): C 179.463 179.463 179.171 0.292 RESID 71 (E): CA 59.085 59.085 59.399 -0.314 RESID 71 (E): CB 28.395 28.395 29.366 -0.971 RESID 71 (E): H 8.167 8.167 7.876 0.291 RESID 72 (T): N 117.959 117.959 117.205 0.754 RESID 72 (T): C 175.916 175.916 176.867 -0.951 RESID 72 (T): CA 66.929 66.929 67.177 -0.248 RESID 72 (T): CB 68.245 68.245 68.597 -0.352 RESID 72 (T): H 7.798 7.798 7.734 0.064 RESID 73 (I): N 122.304 122.304 122.082 0.222 RESID 73 (I): C 176.862 176.862 177.675 -0.813 RESID 73 (I): CA 65.578 65.578 65.811 -0.233 RESID 73 (I): CB 37.005 37.005 37.908 -0.903 RESID 73 (I): H 8.264 8.264 8.645 -0.381 RESID 74 (N): N 116.969 116.969 117.812 -0.843 RESID 74 (N): C 178.642 178.642 177.463 1.179 RESID 74 (N): CA 55.608 55.608 56.584 -0.976 RESID 74 (N): CB 36.993 36.993 38.397 -1.404 RESID 74 (N): H 8.168 8.168 8.542 -0.374 RESID 75 (E): N 122.119 122.119 120.493 1.626 RESID 75 (E): C 179.549 179.549 178.710 0.839 RESID 75 (E): CA 58.922 58.922 59.158 -0.236 RESID 75 (E): CB 28.408 28.408 29.278 -0.870 RESID 75 (E): H 7.917 7.917 7.881 0.036 RESID 76 (E): N 120.864 120.864 119.252 1.612 RESID 76 (E): C 179.419 179.419 178.391 1.028 RESID 76 (E): CA 57.666 57.666 58.491 -0.825 RESID 76 (E): CB 26.090 26.090 28.882 -2.792 RESID 76 (E): H 8.093 8.093 8.130 -0.037 RESID 77 (A): N 124.313 124.313 121.107 3.206 RESID 77 (A): C 178.886 178.886 179.184 -0.298 RESID 77 (A): CA 54.409 54.409 55.028 -0.619 RESID 77 (A): CB 16.646 16.646 18.231 -1.585 RESID 77 (A): H 8.252 8.252 8.035 0.217 RESID 78 (A): N 119.677 119.677 120.622 -0.945 RESID 78 (A): C 181.363 181.363 179.412 1.951 RESID 78 (A): CA 54.216 54.216 54.718 -0.501 RESID 78 (A): CB 16.780 16.780 18.288 -1.508 RESID 78 (A): H 7.448 7.448 7.709 -0.261 RESID 79 (E): N 121.439 121.439 119.773 1.666 RESID 79 (E): C 178.435 178.435 178.043 0.392 RESID 79 (E): CA 58.108 58.108 58.597 -0.489 RESID 79 (E): CB 28.086 28.086 29.426 -1.340 RESID 79 (E): H 7.703 7.703 7.655 0.048 RESID 80 (W): N 121.542 121.542 121.675 -0.133 RESID 80 (W): C 179.638 179.638 177.716 1.922 RESID 80 (W): CA 61.332 61.332 60.897 0.435 RESID 80 (W): CB 28.839 28.839 29.466 -0.627 RESID 80 (W): H 8.403 8.403 8.662 -0.259 RESID 81 (D): N 120.032 120.032 117.989 2.043 RESID 81 (D): C 178.560 178.560 179.279 -0.719 RESID 81 (D): CA 57.136 57.136 57.104 0.032 RESID 81 (D): CB 38.998 38.998 39.965 -0.967 RESID 81 (D): H 8.160 8.160 8.210 -0.050 RESID 82 (R): N 121.010 121.010 120.031 0.979 RESID 82 (R): C 178.218 178.218 178.036 0.182 RESID 82 (R): CA 58.773 58.773 58.139 0.634 RESID 82 (R): CB 29.634 29.634 29.946 -0.312 RESID 82 (R): H 7.773 7.773 7.429 0.344 RESID 83 (L): N 117.073 117.073 116.913 0.160 RESID 83 (L): C 176.303 176.303 177.300 -0.997 RESID 83 (L): CA 54.728 54.728 56.160 -1.431 RESID 83 (L): CB 41.595 41.595 42.377 -0.782 RESID 83 (L): H 7.524 7.524 7.910 -0.386 RESID 84 (H): N 117.332 117.332 114.588 2.744 RESID 84 (H): CA 52.667 52.667 52.770 -0.103 RESID 84 (H): CB 26.492 26.492 28.619 -2.127 RESID 84 (H): H 7.605 7.605 7.948 -0.343 RESID 85 (P): C 177.121 177.121 176.957 0.164 RESID 85 (P): CA 62.693 62.693 62.771 -0.078 RESID 85 (P): CB 30.970 30.970 32.435 -1.465 RESID 86 (V): N 121.026 121.026 122.868 -1.842 RESID 86 (V): C 176.285 176.285 175.871 0.414 RESID 86 (V): CA 61.702 61.702 63.162 -1.460 RESID 86 (V): CB 31.980 31.980 32.613 -0.633 RESID 86 (V): H 8.128 8.128 8.250 -0.122 RESID 87 (H): N 125.331 125.331 126.193 -0.862 RESID 87 (H): CA 55.413 55.413 55.350 0.063 RESID 87 (H): CB 29.192 29.192 31.475 -2.283 RESID 87 (H): H 8.764 8.764 8.472 0.292 RESID 88 (A): N 127.669 127.669 129.336 -1.667 RESID 88 (A): C 177.486 177.486 177.638 -0.152 RESID 88 (A): CA 51.838 51.838 52.264 -0.426 RESID 88 (A): CB 18.382 18.382 19.043 -0.661 RESID 88 (A): H 8.390 8.390 8.422 -0.032 RESID 89 (G): N 109.329 109.329 107.676 1.653 RESID 89 (G): C 171.236 171.236 172.657 -1.421 RESID 89 (G): CA 43.948 43.948 44.352 -0.404 RESID 89 (G): H 7.941 7.941 7.051 0.890 RESID 90 (P): C 176.958 176.958 176.141 0.817 RESID 90 (P): CA 62.511 62.511 62.794 -0.283 RESID 90 (P): CB 31.228 31.228 32.438 -1.210 RESID 91 (I): N 122.182 122.182 117.166 5.016 RESID 91 (I): C 175.783 175.783 175.741 0.042 RESID 91 (I): CA 59.715 59.715 60.178 -0.463 RESID 91 (I): CB 37.690 37.690 38.674 -0.984 RESID 91 (I): H 8.241 8.241 7.983 0.258 RESID 92 (A): N 130.752 130.752 129.963 0.789 RESID 92 (A): C 175.049 175.049 177.325 -2.276 RESID 92 (A): CA 50.053 50.053 50.628 -0.575 RESID 92 (A): CB 17.025 17.025 18.248 -1.223 RESID 92 (A): H 8.263 8.263 8.478 -0.215 RESID 93 (P): C 178.175 178.175 177.181 0.994 RESID 93 (P): CA 63.531 63.531 64.451 -0.920 RESID 93 (P): CB 30.598 30.598 31.847 -1.249 RESID 94 (G): N 112.274 112.274 104.273 8.001 RESID 94 (G): C 174.269 174.269 173.661 0.608 RESID 94 (G): CA 44.950 44.950 44.718 0.232 RESID 94 (G): H 8.613 8.613 8.061 0.552 RESID 95 (Q): N 120.049 120.049 119.343 0.706 RESID 95 (Q): C 175.195 175.195 174.681 0.514 RESID 95 (Q): CA 54.181 54.181 54.648 -0.467 RESID 95 (Q): CB 28.964 28.964 31.157 -2.193 RESID 95 (Q): H 7.788 7.788 7.851 -0.063 RESID 96 (M): N 121.542 121.542 119.447 2.095 RESID 96 (M): C 176.075 176.075 175.609 0.466 RESID 96 (M): CA 54.302 54.302 53.464 0.838 RESID 96 (M): CB 33.487 33.487 34.654 -1.167 RESID 96 (M): H 8.414 8.414 8.222 0.192 RESID 97 (R): N 123.895 123.895 121.985 1.910 RESID 97 (R): C 174.886 174.886 176.166 -1.280 RESID 97 (R): CA 54.851 54.851 56.538 -1.687 RESID 97 (R): CB 29.102 29.102 30.746 -1.644 RESID 97 (R): H 8.668 8.668 8.472 0.196 RESID 98 (E): N 123.454 123.454 123.399 0.055 RESID 98 (E): C 174.698 174.698 175.649 -0.951 RESID 98 (E): CA 53.934 53.934 54.690 -0.756 RESID 98 (E): CB 28.870 28.870 29.467 -0.597 RESID 98 (E): H 8.640 8.640 8.871 -0.231 RESID 99 (P): C 177.310 177.310 176.723 0.587 RESID 99 (P): CA 62.255 62.255 61.989 0.266 RESID 100 (R): N 122.249 122.249 121.201 1.048 RESID 100 (R): C 178.541 178.541 178.511 0.030 RESID 100 (R): CA 52.791 52.791 53.866 -1.075 RESID 100 (R): CB 29.651 29.651 31.250 -1.599 RESID 100 (R): H 9.705 9.705 8.369 1.336 RESID 101 (G): N 117.171 117.171 108.547 8.624 RESID 101 (G): C 176.082 176.082 175.777 0.305 RESID 101 (G): CA 47.978 47.978 47.639 0.339 RESID 101 (G): H 11.576 11.576 9.077 2.499 RESID 102 (S): N 115.107 115.107 115.004 0.103 RESID 102 (S): C 176.928 176.928 176.501 0.427 RESID 102 (S): CA 60.505 60.505 60.855 -0.350 RESID 102 (S): CB 61.273 61.273 62.544 -1.271 RESID 102 (S): H 9.200 9.200 8.484 0.716 RESID 103 (D): N 123.327 123.327 123.296 0.031 RESID 103 (D): C 179.792 179.792 177.863 1.929 RESID 103 (D): CA 56.436 56.436 56.987 -0.551 RESID 103 (D): CB 40.660 40.660 40.443 0.217 RESID 103 (D): H 7.313 7.313 7.382 -0.069 RESID 104 (I): N 126.089 126.089 118.974 7.115 RESID 104 (I): C 172.708 172.708 176.442 -3.734 RESID 104 (I): CA 65.268 65.268 63.980 1.288 RESID 104 (I): CB 35.733 35.733 37.416 -1.683 RESID 104 (I): H 7.376 7.376 7.425 -0.049 RESID 105 (A): N 112.574 112.574 118.064 -5.490 RESID 105 (A): C 177.245 177.245 177.414 -0.169 RESID 105 (A): CA 50.158 50.158 51.695 -1.537 RESID 105 (A): CB 17.583 17.583 19.154 -1.571 RESID 105 (A): H 6.905 6.905 7.528 -0.623 RESID 106 (G): N 102.545 102.545 106.356 -3.811 RESID 106 (G): C 173.806 173.806 175.582 -1.776 RESID 106 (G): CA 44.935 44.935 46.036 -1.101 RESID 106 (G): H 6.901 6.901 7.316 -0.415 RESID 107 (T): N 113.545 113.545 115.453 -1.908 RESID 107 (T): C 176.994 176.994 175.843 1.151 RESID 107 (T): CA 63.491 63.491 64.916 -1.425 RESID 107 (T): CB 68.163 68.163 69.008 -0.845 RESID 107 (T): H 8.167 8.167 7.944 0.223 RESID 108 (T): N 106.587 106.587 112.467 -5.880 RESID 108 (T): C 173.286 173.286 174.266 -0.980 RESID 108 (T): CA 60.644 60.644 61.524 -0.880 RESID 108 (T): CB 68.841 68.841 69.688 -0.847 RESID 108 (T): H 7.078 7.078 7.585 -0.507 RESID 109 (S): N 112.545 112.545 117.143 -4.598 RESID 109 (S): C 174.072 174.072 173.655 0.417 RESID 109 (S): CA 53.759 53.759 57.066 -3.307 RESID 109 (S): CB 65.925 65.925 66.769 -0.844 RESID 109 (S): H 7.063 7.063 7.734 -0.671 RESID 110 (T): N 113.000 113.000 113.963 -0.963 RESID 110 (T): C 175.876 175.876 175.730 0.146 RESID 110 (T): CA 59.109 59.109 60.110 -1.001 RESID 110 (T): CB 70.769 70.769 70.406 0.363 RESID 110 (T): H 8.787 8.787 8.679 0.108 RESID 111 (L): N 122.955 122.955 123.437 -0.482 RESID 111 (L): C 178.190 178.190 178.485 -0.295 RESID 111 (L): CA 57.509 57.509 57.943 -0.434 RESID 111 (L): CB 39.984 39.984 41.207 -1.223 RESID 111 (L): H 8.744 8.744 8.641 0.103 RESID 112 (Q): N 116.038 116.038 118.114 -2.076 RESID 112 (Q): C 179.694 179.694 178.396 1.298 RESID 112 (Q): CA 59.104 59.104 59.501 -0.397 RESID 112 (Q): CB 26.831 26.831 28.195 -1.364 RESID 112 (Q): H 8.087 8.087 8.845 -0.758 RESID 113 (E): N 121.141 121.141 119.699 1.442 RESID 113 (E): C 177.739 177.739 178.962 -1.223 RESID 113 (E): CA 58.363 58.363 59.110 -0.747 RESID 113 (E): CB 28.268 28.268 29.166 -0.898 RESID 113 (E): H 7.597 7.597 7.644 -0.047 RESID 114 (Q): N 118.191 118.191 119.311 -1.120 RESID 114 (Q): C 178.242 178.242 178.463 -0.221 RESID 114 (Q): CA 59.584 59.584 59.445 0.139 RESID 114 (Q): CB 26.944 26.944 28.831 -1.887 RESID 114 (Q): H 7.939 7.939 8.151 -0.212 RESID 115 (I): N 118.450 118.450 119.647 -1.197 RESID 115 (I): C 179.560 179.560 178.469 1.091 RESID 115 (I): CA 65.128 65.128 63.640 1.488 RESID 115 (I): CB 37.374 37.374 36.737 0.637 RESID 115 (I): H 8.568 8.568 8.634 -0.066 RESID 116 (G): N 111.333 111.333 108.269 3.064 RESID 116 (G): C 176.068 176.068 175.745 0.323 RESID 116 (G): CA 46.753 46.753 46.827 -0.074 RESID 116 (G): H 8.096 8.096 8.153 -0.057 RESID 117 (W): N 121.898 121.898 121.119 0.779 RESID 117 (W): C 178.922 178.922 178.206 0.716 RESID 117 (W): CA 61.621 61.621 58.812 2.809 RESID 117 (W): CB 26.857 26.857 29.473 -2.616 RESID 117 (W): H 8.209 8.209 7.812 0.397 RESID 118 (M): N 116.542 116.542 117.617 -1.075 RESID 118 (M): C 177.388 177.388 177.403 -0.015 RESID 118 (M): CA 59.236 59.236 57.946 1.290 RESID 118 (M): CB 33.926 33.926 32.731 1.195 RESID 118 (M): H 8.444 8.444 8.376 0.068 RESID 119 (T): N 105.059 105.059 108.867 -3.808 RESID 119 (T): C 173.698 173.698 174.573 -0.875 RESID 119 (T): CA 60.733 60.733 61.769 -1.036 RESID 119 (T): CB 69.513 69.513 69.410 0.103 RESID 119 (T): H 7.846 7.846 7.804 0.042 RESID 120 (H): N 123.771 123.771 123.945 -0.174 RESID 120 (H): CA 56.833 56.833 56.989 -0.156 RESID 120 (H): CB 28.064 28.064 30.914 -2.850 RESID 120 (H): H 7.164 7.164 7.760 -0.596 RESID 121 (N): N 119.903 119.903 119.441 0.462 RESID 121 (N): C 172.676 172.676 173.237 -0.561 RESID 121 (N): CA 48.856 48.856 50.107 -1.251 RESID 121 (N): CB 39.097 39.097 37.887 1.210 RESID 121 (N): H 7.343 7.343 7.367 -0.024 RESID 123 (P): C 177.534 177.534 176.364 1.170 RESID 123 (P): CA 63.741 63.741 62.838 0.903 RESID 123 (P): CB 31.775 31.775 32.180 -0.405 RESID 124 (I): N 122.849 122.849 122.100 0.749 RESID 124 (I): C 176.283 176.283 174.796 1.487 RESID 124 (I): CA 58.730 58.730 57.263 1.467 RESID 124 (I): CB 37.233 37.233 38.099 -0.866 RESID 124 (I): H 8.169 8.169 8.652 -0.483 RESID 125 (P): C 176.868 176.868 178.063 -1.195 RESID 125 (P): CA 62.385 62.385 62.211 0.174 RESID 125 (P): CB 27.782 27.782 29.523 -1.741 RESID 126 (V): N 116.294 116.294 117.249 -0.955 RESID 126 (V): C 176.590 176.590 176.970 -0.380 RESID 126 (V): CA 65.363 65.363 65.592 -0.229 RESID 126 (V): CB 29.835 29.835 30.894 -1.059 RESID 126 (V): H 8.970 8.970 8.148 0.822 RESID 127 (G): N 106.447 106.447 108.520 -2.073 RESID 127 (G): C 174.703 174.703 175.497 -0.794 RESID 127 (G): CA 46.749 46.749 47.263 -0.514 RESID 127 (G): H 7.652 7.652 8.053 -0.401 RESID 128 (E): N 121.623 121.623 122.137 -0.514 RESID 128 (E): C 179.564 179.564 178.974 0.590 RESID 128 (E): CA 57.803 57.803 59.132 -1.329 RESID 128 (E): CB 28.431 28.431 29.466 -1.035 RESID 128 (E): H 7.487 7.487 7.528 -0.041 RESID 129 (I): N 121.512 121.512 120.369 1.143 RESID 129 (I): C 176.160 176.160 177.281 -1.121 RESID 129 (I): CA 64.812 64.812 65.079 -0.267 RESID 129 (I): CB 37.048 37.048 37.679 -0.631 RESID 129 (I): H 7.989 7.989 8.041 -0.052 RESID 130 (Y): N 117.173 117.173 119.384 -2.211 RESID 130 (Y): C 178.253 178.253 177.021 1.232 RESID 130 (Y): CA 55.781 55.781 59.661 -3.880 RESID 130 (Y): CB 35.821 35.821 37.688 -1.867 RESID 130 (Y): H 7.165 7.165 7.597 -0.432 RESID 131 (K): N 116.783 116.783 119.441 -2.658 RESID 131 (K): C 177.704 177.704 178.700 -0.996 RESID 131 (K): CA 59.987 59.987 59.862 0.124 RESID 131 (K): CB 31.065 31.065 32.250 -1.185 RESID 131 (K): H 7.893 7.893 7.779 0.114 RESID 132 (R): N 118.109 118.109 119.926 -1.817 RESID 132 (R): C 179.163 179.163 178.897 0.266 RESID 132 (R): CA 59.443 59.443 59.443 0.000 RESID 132 (R): CB 28.311 28.311 29.773 -1.462 RESID 132 (R): H 7.444 7.444 7.834 -0.390 RESID 133 (W): N 122.208 122.208 118.612 3.596 RESID 133 (W): C 178.412 178.412 178.878 -0.466 RESID 133 (W): CA 57.982 57.982 58.592 -0.610 RESID 133 (W): CB 28.473 28.473 28.337 0.136 RESID 133 (W): H 7.848 7.848 7.588 0.260 RESID 134 (I): N 119.377 119.377 120.133 -0.756 RESID 134 (I): C 178.229 178.229 178.268 -0.039 RESID 134 (I): CA 64.967 64.967 65.728 -0.761 RESID 134 (I): CB 36.899 36.899 37.433 -0.534 RESID 134 (I): H 8.366 8.366 7.877 0.489 RESID 135 (I): N 121.583 121.583 120.005 1.578 RESID 135 (I): C 178.458 178.458 178.080 0.378 RESID 135 (I): CA 65.759 65.759 65.357 0.402 RESID 135 (I): CB 36.560 36.560 37.682 -1.122 RESID 135 (I): H 8.721 8.721 8.110 0.611 RESID 136 (L): N 122.910 122.910 120.910 2.000 RESID 136 (L): C 180.667 180.667 178.841 1.826 RESID 136 (L): CA 58.390 58.390 58.041 0.349 RESID 136 (L): CB 40.278 40.278 41.369 -1.091 RESID 136 (L): H 8.195 8.195 8.215 -0.020 RESID 137 (G): N 108.295 108.295 106.777 1.518 RESID 137 (G): C 175.559 175.559 176.146 -0.587 RESID 137 (G): CA 47.061 47.061 47.166 -0.105 RESID 137 (G): H 8.105 8.105 7.995 0.110 RESID 138 (L): N 123.082 123.082 122.334 0.748 RESID 138 (L): C 178.850 178.850 178.601 0.249 RESID 138 (L): CA 57.568 57.568 57.817 -0.249 RESID 138 (L): CB 40.986 40.986 41.492 -0.506 RESID 138 (L): H 9.333 9.333 8.263 1.070 RESID 139 (N): N 117.938 117.938 117.571 0.367 RESID 139 (N): C 177.742 177.742 177.383 0.359 RESID 139 (N): CA 56.583 56.583 56.788 -0.205 RESID 139 (N): CB 38.574 38.574 38.523 0.051 RESID 139 (N): H 8.607 8.607 8.348 0.259 RESID 140 (K): N 119.634 119.634 120.601 -0.967 RESID 140 (K): C 178.941 178.941 179.102 -0.161 RESID 140 (K): CA 59.532 59.532 59.328 0.204 RESID 140 (K): CB 31.590 31.590 32.380 -0.790 RESID 140 (K): H 7.489 7.489 7.552 -0.063 RESID 141 (I): N 120.495 120.495 119.817 0.678 RESID 141 (I): C 178.242 178.242 177.987 0.255 RESID 141 (I): CA 64.715 64.715 65.249 -0.534 RESID 141 (I): CB 37.361 37.361 38.162 -0.801 RESID 141 (I): H 7.820 7.820 8.005 -0.185 RESID 142 (V): N 118.963 118.963 119.401 -0.438 RESID 142 (V): C 178.837 178.837 177.961 0.876 RESID 142 (V): CA 65.102 65.102 65.825 -0.723 RESID 142 (V): CB 30.802 30.802 31.145 -0.343 RESID 142 (V): H 8.420 8.420 8.267 0.153 RESID 143 (R): N 118.110 118.110 120.760 -2.650 RESID 143 (R): C 177.905 177.905 178.330 -0.425 RESID 143 (R): CA 58.020 58.020 58.096 -0.076 RESID 143 (R): CB 29.103 29.103 30.255 -1.151 RESID 143 (R): H 7.513 7.513 8.047 -0.534 RESID 144 (M): N 118.063 118.063 115.355 2.708 RESID 144 (M): CA 57.002 57.002 57.929 -0.927 RESID 144 (M): CB 31.937 31.937 33.364 -1.427 RESID 144 (M): H 7.708 7.708 7.602 0.106 RESID 150 (I): C 175.950 175.950 176.667 -0.717 RESID 150 (I): CA 54.937 54.937 62.194 -7.256 RESID 151 (L): N 121.739 121.739 121.694 0.045 RESID 151 (L): C 179.081 179.081 177.008 2.073 RESID 151 (L): CA 57.887 57.887 57.495 0.393 RESID 151 (L): CB 40.276 40.276 41.593 -1.317 RESID 151 (L): H 8.088 8.088 8.198 -0.110 RESID 152 (D): N 116.919 116.919 116.307 0.612 RESID 152 (D): CA 54.733 54.733 53.780 0.953 RESID 152 (D): CB 37.577 37.577 40.722 -3.145 RESID 152 (D): H 8.280 8.280 8.404 -0.124 RESID 154 (R): C 175.767 175.767 175.453 0.314 RESID 154 (R): CA 53.765 53.765 54.454 -0.689 RESID 154 (R): CB 31.828 31.828 33.444 -1.615 RESID 155 (Q): N 127.597 127.597 126.376 1.221 RESID 155 (Q): C 177.138 177.138 175.415 1.723 RESID 155 (Q): CA 55.402 55.402 55.963 -0.561 RESID 155 (Q): CB 26.369 26.369 29.557 -3.188 RESID 155 (Q): H 7.702 7.702 7.706 -0.004 RESID 156 (G): N 116.971 116.971 112.744 4.227 RESID 156 (G): C 173.487 173.487 175.048 -1.561 RESID 156 (G): CA 44.620 44.620 43.054 1.566 RESID 156 (G): H 9.766 9.766 8.495 1.271 RESID 157 (P): C 177.024 177.024 177.177 -0.153 RESID 157 (P): CA 65.236 65.236 64.658 0.578 RESID 158 (K): N 115.398 115.398 115.440 -0.042 RESID 158 (K): C 175.647 175.647 175.706 -0.059 RESID 158 (K): CA 53.552 53.552 55.081 -1.529 RESID 158 (K): CB 31.288 31.288 32.772 -1.484 RESID 158 (K): H 8.449 8.449 7.962 0.487 RESID 159 (E): N 126.015 126.015 121.998 4.017 RESID 159 (E): C 174.613 174.613 174.907 -0.294 RESID 159 (E): CA 53.094 53.094 53.535 -0.441 RESID 159 (E): CB 30.960 30.960 30.264 0.696 RESID 159 (E): H 6.965 6.965 7.576 -0.611 RESID 160 (P): C 177.549 177.549 177.084 0.465 RESID 160 (P): CA 62.981 62.981 63.159 -0.178 RESID 160 (P): CB 31.569 31.569 32.134 -0.565 RESID 161 (F): N 128.330 128.330 125.681 2.649 RESID 161 (F): C 176.802 176.802 177.099 -0.297 RESID 161 (F): CA 62.509 62.509 62.357 0.152 RESID 161 (F): CB 38.425 38.425 39.785 -1.359 RESID 161 (F): H 9.365 9.365 9.140 0.225 RESID 162 (R): N 115.935 115.935 118.849 -2.914 RESID 162 (R): C 177.306 177.306 177.893 -0.587 RESID 162 (R): CA 59.309 59.309 59.351 -0.042 RESID 162 (R): CB 28.973 28.973 29.518 -0.545 RESID 162 (R): H 8.955 8.955 8.309 0.646 RESID 163 (D): N 119.341 119.341 119.171 0.170 RESID 163 (D): C 178.200 178.200 177.886 0.314 RESID 163 (D): CA 56.673 56.673 56.694 -0.021 RESID 163 (D): CB 39.404 39.404 40.772 -1.368 RESID 163 (D): H 6.915 6.915 7.680 -0.765 RESID 164 (Y): N 124.517 124.517 121.547 2.970 RESID 164 (Y): C 176.010 176.010 177.083 -1.073 RESID 164 (Y): CA 59.022 59.022 61.318 -2.296 RESID 164 (Y): CB 37.334 37.334 38.066 -0.732 RESID 164 (Y): H 7.449 7.449 7.577 -0.128 RESID 165 (V): N 120.308 120.308 119.070 1.238 RESID 165 (V): C 177.809 177.809 177.853 -0.044 RESID 165 (V): CA 66.119 66.119 66.951 -0.832 RESID 165 (V): CB 30.516 30.516 30.797 -0.281 RESID 165 (V): H 8.233 8.233 7.936 0.297 RESID 166 (D): N 118.556 118.556 119.162 -0.606 RESID 166 (D): C 178.967 178.967 178.672 0.295 RESID 166 (D): CA 57.397 57.397 57.461 -0.064 RESID 166 (D): CB 40.402 40.402 40.692 -0.290 RESID 166 (D): H 7.477 7.477 7.742 -0.265 RESID 167 (R): N 119.305 119.305 119.299 0.006 RESID 167 (R): C 179.130 179.130 178.804 0.326 RESID 167 (R): CA 59.632 59.632 59.273 0.360 RESID 167 (R): CB 29.301 29.301 30.170 -0.869 RESID 167 (R): H 7.763 7.763 7.845 -0.082 RESID 168 (F): N 124.615 124.615 121.816 2.799 RESID 168 (F): CA 61.879 61.879 61.494 0.385 RESID 168 (F): H 8.964 8.964 8.605 0.359 RESID 193 (N): C 175.073 175.073 174.022 1.051 RESID 193 (N): CA 52.412 52.412 52.368 0.044 RESID 193 (N): CB 37.527 37.527 39.265 -1.738 RESID 194 (A): N 124.930 124.930 122.349 2.581 RESID 194 (A): C 175.707 175.707 176.514 -0.807 RESID 194 (A): CA 51.299 51.299 51.811 -0.512 RESID 194 (A): CB 17.885 17.885 19.931 -2.046 RESID 194 (A): H 7.170 7.170 7.536 -0.366 RESID 195 (N): N 119.594 119.594 118.926 0.668 RESID 195 (N): C 172.979 172.979 175.293 -2.314 RESID 195 (N): CA 50.967 50.967 52.139 -1.172 RESID 195 (N): CB 34.808 34.808 37.087 -2.279 RESID 195 (N): H 8.983 8.983 8.142 0.841 RESID 196 (P): C 178.957 178.957 177.623 1.334 RESID 196 (P): CA 66.313 66.313 66.299 0.014 RESID 196 (P): CB 31.188 31.188 31.826 -0.638 RESID 197 (D): N 115.874 115.874 116.539 -0.665 RESID 197 (D): C 179.114 179.114 178.693 0.421 RESID 197 (D): CA 56.882 56.882 56.468 0.414 RESID 197 (D): CB 40.320 40.320 40.293 0.027 RESID 197 (D): H 7.625 7.625 8.441 -0.816 RESID 198 (C): N 116.924 116.924 119.899 -2.975 RESID 198 (C): C 176.465 176.465 176.098 0.367 RESID 198 (C): CA 63.169 63.169 61.738 1.431 RESID 198 (C): CB 27.167 27.167 28.327 -1.160 RESID 198 (C): H 8.464 8.464 9.125 -0.661 RESID 199 (K): N 122.133 122.133 120.615 1.518 RESID 199 (K): C 178.115 178.115 178.492 -0.377 RESID 199 (K): CA 60.964 60.964 60.069 0.895 RESID 199 (K): CB 31.361 31.361 32.205 -0.844 RESID 199 (K): H 9.412 9.412 8.452 0.960 RESID 200 (T): N 113.262 113.262 114.904 -1.642 RESID 200 (T): C 176.415 176.415 176.580 -0.165 RESID 200 (T): CA 66.219 66.219 66.446 -0.227 RESID 200 (T): CB 68.297 68.297 68.591 -0.294 RESID 200 (T): H 7.494 7.494 7.561 -0.067 RESID 201 (I): N 122.732 122.732 120.809 1.923 RESID 201 (I): C 178.415 178.415 178.247 0.168 RESID 201 (I): CA 63.967 63.967 64.147 -0.180 RESID 201 (I): CB 37.242 37.242 37.843 -0.601 RESID 201 (I): H 6.728 6.728 7.096 -0.368 RESID 202 (L): N 119.251 119.251 120.868 -1.617 RESID 202 (L): C 180.658 180.658 179.237 1.421 RESID 202 (L): CA 57.064 57.064 57.571 -0.507 RESID 202 (L): CB 40.987 40.987 41.617 -0.630 RESID 202 (L): H 8.385 8.385 8.466 -0.081 RESID 203 (K): N 119.240 119.240 118.555 0.685 RESID 203 (K): C 178.347 178.347 177.091 1.256 RESID 203 (K): CA 58.297 58.297 57.937 0.360 RESID 203 (K): CB 30.704 30.704 32.539 -1.835 RESID 203 (K): H 8.395 8.395 8.458 -0.063 RESID 204 (A): N 120.584 120.584 121.040 -0.456 RESID 204 (A): C 178.811 178.811 177.574 1.237 RESID 204 (A): CA 52.939 52.939 51.761 1.178 RESID 204 (A): CB 17.462 17.462 19.322 -1.860 RESID 204 (A): H 7.115 7.115 7.419 -0.304 RESID 205 (L): N 118.684 118.684 120.187 -1.503 RESID 205 (L): C 178.468 178.468 177.602 0.866 RESID 205 (L): CA 55.890 55.890 54.292 1.598 RESID 205 (L): CB 41.404 41.404 42.763 -1.359 RESID 205 (L): H 7.352 7.352 7.233 0.119 RESID 206 (G): N 104.984 104.984 107.399 -2.415 RESID 206 (G): C 171.732 171.732 174.854 -3.122 RESID 206 (G): CA 43.912 43.912 44.353 -0.441 RESID 206 (G): H 7.381 7.381 8.421 -1.040 RESID 207 (P): C 178.227 178.227 177.610 0.617 RESID 207 (P): CA 63.017 63.017 63.922 -0.905 RESID 207 (P): CB 30.945 30.945 32.100 -1.155 RESID 208 (G): N 110.320 110.320 106.833 3.487 RESID 208 (G): C 174.622 174.622 173.974 0.648 RESID 208 (G): CA 44.911 44.911 44.174 0.737 RESID 208 (G): H 8.686 8.686 8.083 0.603 RESID 209 (A): N 123.707 123.707 123.547 0.160 RESID 209 (A): C 177.737 177.737 177.359 0.378 RESID 209 (A): CA 52.003 52.003 52.662 -0.659 RESID 209 (A): CB 18.744 18.744 19.181 -0.437 RESID 209 (A): H 7.150 7.150 7.714 -0.564 RESID 210 (T): N 113.619 113.619 115.096 -1.477 RESID 210 (T): C 175.876 175.876 176.124 -0.248 RESID 210 (T): CA 60.024 60.024 60.717 -0.693 RESID 210 (T): CB 70.901 70.901 70.109 0.792 RESID 210 (T): H 8.527 8.527 7.915 0.612 RESID 211 (L): N 122.955 122.955 123.075 -0.120 RESID 211 (L): C 179.156 179.156 179.149 0.007 RESID 211 (L): CA 57.708 57.708 58.572 -0.864 RESID 211 (L): CB 40.105 40.105 41.087 -0.981 RESID 211 (L): H 8.744 8.744 8.782 -0.038 RESID 212 (E): N 117.895 117.895 119.300 -1.405 RESID 212 (E): C 179.562 179.562 178.827 0.735 RESID 212 (E): CA 59.890 59.890 59.962 -0.072 RESID 212 (E): CB 28.175 28.175 29.277 -1.102 RESID 212 (E): H 8.475 8.475 8.678 -0.203 RESID 213 (E): N 120.952 120.952 120.126 0.826 RESID 213 (E): C 180.145 180.145 178.791 1.354 RESID 213 (E): CA 58.972 58.972 59.038 -0.065 RESID 213 (E): CB 28.702 28.702 29.272 -0.570 RESID 213 (E): H 7.697 7.697 7.565 0.132 RESID 214 (M): N 120.336 120.336 118.615 1.721 RESID 214 (M): C 177.479 177.479 178.690 -1.211 RESID 214 (M): CA 59.799 59.799 57.941 1.858 RESID 214 (M): CB 32.189 32.189 31.437 0.752 RESID 214 (M): H 8.425 8.425 8.491 -0.066 RESID 215 (M): N 117.288 117.288 119.859 -2.571 RESID 215 (M): C 179.727 179.727 178.299 1.428 RESID 215 (M): CA 58.940 58.940 58.691 0.249 RESID 215 (M): CB 31.779 31.779 32.065 -0.286 RESID 215 (M): H 8.724 8.724 8.514 0.210 RESID 216 (T): N 117.071 117.071 114.647 2.424 RESID 216 (T): C 176.723 176.723 177.034 -0.311 RESID 216 (T): CA 66.075 66.075 66.647 -0.573 RESID 216 (T): CB 68.086 68.086 68.737 -0.651 RESID 216 (T): H 8.249 8.249 7.984 0.265 RESID 217 (A): N 123.326 123.326 124.709 -1.383 RESID 217 (A): C 179.598 179.598 178.636 0.962 RESID 217 (A): CA 54.428 54.428 54.488 -0.060 RESID 217 (A): CB 18.026 18.026 18.543 -0.517 RESID 217 (A): H 7.888 7.888 8.229 -0.341 RESID 218 (C): N 111.345 111.345 115.820 -4.475 RESID 218 (C): C 175.569 175.569 174.011 1.558 RESID 218 (C): CA 59.945 59.945 58.251 1.694 RESID 218 (C): CB 27.627 27.627 27.548 0.079 RESID 218 (C): H 7.323 7.323 7.708 -0.385 RESID 219 (Q): N 122.489 122.489 121.791 0.698 RESID 219 (Q): C 176.515 176.515 176.556 -0.041 RESID 219 (Q): CA 57.867 57.867 57.581 0.286 RESID 219 (Q): CB 27.685 27.685 28.938 -1.253 RESID 219 (Q): H 7.449 7.449 7.425 0.024 RESID 220 (G): N 109.961 109.961 114.414 -4.453 RESID 220 (G): C 174.537 174.537 173.945 0.592 RESID 220 (G): CA 44.908 44.908 45.448 -0.540 RESID 220 (G): H 8.537 8.537 8.725 -0.188 N HA C CA CB H RESID 3 (V): -1.148 ----- -0.294 -1.082 -1.996 -0.245 RESID 4 (Q): 1.254 ----- 1.339 0.678 0.480 -0.154 RESID 5 (N): 3.908 ----- -0.264 -2.178 -1.514 -0.024 RESID 6 (L): -4.655 ----- 0.200 -0.139 -0.836 -0.574 RESID 7 (Q): -0.720 ----- -0.017 -0.015 -1.061 -0.699 RESID 8 (G): 2.009 ----- 0.188 -0.170 ----- 0.459 RESID 9 (Q): 1.182 ----- -0.409 -1.255 -0.497 -0.174 RESID 10 (M): -1.732 ----- -0.122 -0.658 -0.824 -0.199 RESID 11 (V): -2.573 ----- -0.310 -0.774 -1.102 -0.016 RESID 12 (H): -0.133 ----- ----- 1.625 0.544 0.102 RESID 13 (Q): -1.028 ----- -0.176 -0.587 0.591 0.133 RESID 14 (A): -1.159 ----- 0.130 -0.309 -1.662 0.056 RESID 15 (I): 3.398 ----- -1.358 0.097 -0.470 -0.166 RESID 16 (S): 1.379 ----- -0.192 -1.327 -0.389 -0.024 RESID 17 (P): ----- ----- 0.848 -0.271 -0.608 ----- RESID 18 (R): 0.269 ----- 1.276 -0.551 -0.226 -0.661 RESID 19 (T): 1.652 ----- -0.684 -0.595 -0.685 0.339 RESID 20 (L): -1.611 ----- -0.048 -0.442 -1.565 -0.614 RESID 21 (N): -1.305 ----- 0.011 -0.538 -0.668 0.178 RESID 22 (A): -0.886 ----- ----- -0.664 -0.695 -0.281 RESID 23 (W): ----- ----- -2.205 -2.013 ----- ----- RESID 24 (V): -0.106 ----- 0.486 0.154 -0.421 0.164 RESID 25 (K): -3.210 ----- 0.087 -1.080 -1.578 0.132 RESID 26 (V): ----- ----- -0.540 -1.170 ----- ----- RESID 27 (V): 1.016 ----- 1.349 -0.967 ----- -0.118 RESID 28 (E): 1.278 ----- -0.615 -0.201 -0.422 0.651 RESID 29 (E): -2.057 ----- -0.348 -0.011 -0.255 -0.075 RESID 30 (K): -3.870 ----- 1.069 0.987 1.389 -0.001 RESID 31 (A): 0.209 ----- -2.683 -1.746 -1.877 0.506 RESID 32 (F): -3.658 ----- -0.088 1.740 -1.432 -0.953 RESID 33 (S): -4.069 ----- -1.031 -1.805 -0.519 -0.421 RESID 34 (P): ----- ----- 0.137 0.221 -0.984 ----- RESID 35 (E): -1.041 ----- -1.205 -0.661 -0.106 -0.227 RESID 36 (V): -2.594 ----- -0.290 -1.213 -1.110 0.249 RESID 37 (I): -1.064 ----- 0.458 0.115 -1.472 -0.156 RESID 38 (P): ----- ----- 1.340 -1.103 -1.772 ----- RESID 39 (M): -0.852 ----- -1.060 -0.156 -0.827 -0.597 RESID 40 (F): 0.001 ----- 1.333 -0.159 -1.238 -0.159 RESID 41 (S): 0.004 ----- 0.108 0.937 ----- 0.210 RESID 42 (A): -0.503 ----- 0.012 -0.434 -1.398 0.251 RESID 43 (L): ----- ----- -1.713 -1.234 ----- ----- RESID 44 (S): -3.489 ----- 1.265 -1.158 0.148 -0.419 RESID 45 (E): 3.911 ----- 0.833 -0.044 -1.242 0.024 RESID 46 (G): 5.470 ----- 0.165 0.306 ----- 0.758 RESID 47 (A): -4.443 ----- 1.403 0.612 -0.247 -0.048 RESID 48 (T): -6.802 ----- 0.103 -0.785 0.502 0.553 RESID 49 (P): ----- ----- -1.338 0.418 -1.837 ----- RESID 50 (Q): -0.959 ----- 1.157 0.721 0.143 0.479 RESID 51 (D): 0.211 ----- -0.865 -0.065 0.190 0.240 RESID 52 (L): 0.873 ----- -0.088 -0.455 -2.393 -0.263 RESID 53 (N): 1.483 ----- 0.626 -0.158 -1.891 0.237 RESID 54 (T): 2.313 ----- 0.235 -0.007 -0.993 0.348 RESID 55 (M): 0.530 ----- 0.146 2.215 0.389 -0.118 RESID 56 (L): 1.570 ----- -0.751 0.153 -1.172 0.421 RESID 57 (N): -1.520 ----- -0.621 -1.160 -1.130 -0.238 RESID 58 (T): -1.172 ----- -0.927 -1.382 -0.351 -0.282 RESID 59 (V): 3.788 ----- -0.126 2.875 -0.634 -0.258 RESID 60 (G): 2.177 ----- -0.764 -2.274 ----- 0.728 RESID 61 (G): 1.010 ----- -1.414 -0.961 ----- -0.050 RESID 62 (H): -2.719 ----- ----- -0.208 0.432 0.659 RESID 63 (Q): -5.434 ----- 1.579 0.329 -1.380 0.386 RESID 64 (A): 0.155 ----- 1.595 0.027 -1.142 0.173 RESID 65 (A): 1.595 ----- 0.256 -0.498 -0.964 -0.024 RESID 66 (M): -2.952 ----- 1.068 -2.217 -2.370 -0.203 RESID 67 (Q): 1.980 ----- -0.294 -0.382 -1.679 -0.040 RESID 68 (M): 0.906 ----- 0.872 0.857 -0.084 -0.198 RESID 69 (L): 3.024 ----- -0.646 0.370 -0.404 -0.229 RESID 70 (K): 0.172 ----- -0.002 -1.200 -1.298 -0.048 RESID 71 (E): 0.667 ----- 0.292 -0.314 -0.971 0.291 RESID 72 (T): 0.754 ----- -0.951 -0.248 -0.352 0.064 RESID 73 (I): 0.222 ----- -0.813 -0.233 -0.903 -0.381 RESID 74 (N): -0.843 ----- 1.179 -0.976 -1.404 -0.374 RESID 75 (E): 1.626 ----- 0.839 -0.236 -0.870 0.036 RESID 76 (E): 1.612 ----- 1.028 -0.825 -2.792 -0.037 RESID 77 (A): 3.206 ----- -0.298 -0.619 -1.585 0.217 RESID 78 (A): -0.945 ----- 1.951 -0.501 -1.508 -0.261 RESID 79 (E): 1.666 ----- 0.392 -0.489 -1.340 0.048 RESID 80 (W): -0.133 ----- 1.922 0.435 -0.627 -0.259 RESID 81 (D): 2.043 ----- -0.719 0.032 -0.967 -0.050 RESID 82 (R): 0.979 ----- 0.182 0.634 -0.312 0.344 RESID 83 (L): 0.160 ----- -0.997 -1.431 -0.782 -0.386 RESID 84 (H): 2.744 ----- ----- -0.103 -2.127 -0.343 RESID 85 (P): ----- ----- 0.164 -0.078 -1.465 ----- RESID 86 (V): -1.842 ----- 0.414 -1.460 -0.633 -0.122 RESID 87 (H): -0.862 ----- ----- 0.063 -2.283 0.292 RESID 88 (A): -1.667 ----- -0.152 -0.426 -0.661 -0.032 RESID 89 (G): 1.653 ----- -1.421 -0.404 ----- 0.890 RESID 90 (P): ----- ----- 0.817 -0.283 -1.210 ----- RESID 91 (I): 5.016 ----- 0.042 -0.463 -0.984 0.258 RESID 92 (A): 0.789 ----- -2.276 -0.575 -1.223 -0.215 RESID 93 (P): ----- ----- 0.994 -0.920 -1.249 ----- RESID 94 (G): 8.001 ----- 0.608 0.232 ----- 0.552 RESID 95 (Q): 0.706 ----- 0.514 -0.467 -2.193 -0.063 RESID 96 (M): 2.095 ----- 0.466 0.838 -1.167 0.192 RESID 97 (R): 1.910 ----- -1.280 -1.687 -1.644 0.196 RESID 98 (E): 0.055 ----- -0.951 -0.756 -0.597 -0.231 RESID 99 (P): ----- ----- 0.587 0.266 ----- ----- RESID 100 (R): 1.048 ----- 0.030 -1.075 -1.599 1.336 RESID 101 (G): 8.624 ----- 0.305 0.339 ----- 2.499 RESID 102 (S): 0.103 ----- 0.427 -0.350 -1.271 0.716 RESID 103 (D): 0.031 ----- 1.929 -0.551 0.217 -0.069 RESID 104 (I): 7.115 ----- -3.734 1.288 -1.683 -0.049 RESID 105 (A): -5.490 ----- -0.169 -1.537 -1.571 -0.623 RESID 106 (G): -3.811 ----- -1.776 -1.101 ----- -0.415 RESID 107 (T): -1.908 ----- 1.151 -1.425 -0.845 0.223 RESID 108 (T): -5.880 ----- -0.980 -0.880 -0.847 -0.507 RESID 109 (S): -4.598 ----- 0.417 -3.307 -0.844 -0.671 RESID 110 (T): -0.963 ----- 0.146 -1.001 0.363 0.108 RESID 111 (L): -0.482 ----- -0.295 -0.434 -1.223 0.103 RESID 112 (Q): -2.076 ----- 1.298 -0.397 -1.364 -0.758 RESID 113 (E): 1.442 ----- -1.223 -0.747 -0.898 -0.047 RESID 114 (Q): -1.120 ----- -0.221 0.139 -1.887 -0.212 RESID 115 (I): -1.197 ----- 1.091 1.488 0.637 -0.066 RESID 116 (G): 3.064 ----- 0.323 -0.074 ----- -0.057 RESID 117 (W): 0.779 ----- 0.716 2.809 -2.616 0.397 RESID 118 (M): -1.075 ----- -0.015 1.290 1.195 0.068 RESID 119 (T): -3.808 ----- -0.875 -1.036 0.103 0.042 RESID 120 (H): -0.174 ----- ----- -0.156 -2.850 -0.596 RESID 121 (N): 0.462 ----- -0.561 -1.251 1.210 -0.024 RESID 123 (P): ----- ----- 1.170 0.903 -0.405 ----- RESID 124 (I): 0.749 ----- 1.487 1.467 -0.866 -0.483 RESID 125 (P): ----- ----- -1.195 0.174 -1.741 ----- RESID 126 (V): -0.955 ----- -0.380 -0.229 -1.059 0.822 RESID 127 (G): -2.073 ----- -0.794 -0.514 ----- -0.401 RESID 128 (E): -0.514 ----- 0.590 -1.329 -1.035 -0.041 RESID 129 (I): 1.143 ----- -1.121 -0.267 -0.631 -0.052 RESID 130 (Y): -2.211 ----- 1.232 -3.880 -1.867 -0.432 RESID 131 (K): -2.658 ----- -0.996 0.124 -1.185 0.114 RESID 132 (R): -1.817 ----- 0.266 0.000 -1.462 -0.390 RESID 133 (W): 3.596 ----- -0.466 -0.610 0.136 0.260 RESID 134 (I): -0.756 ----- -0.039 -0.761 -0.534 0.489 RESID 135 (I): 1.578 ----- 0.378 0.402 -1.122 0.611 RESID 136 (L): 2.000 ----- 1.826 0.349 -1.091 -0.020 RESID 137 (G): 1.518 ----- -0.587 -0.105 ----- 0.110 RESID 138 (L): 0.748 ----- 0.249 -0.249 -0.506 1.070 RESID 139 (N): 0.367 ----- 0.359 -0.205 0.051 0.259 RESID 140 (K): -0.967 ----- -0.161 0.204 -0.790 -0.063 RESID 141 (I): 0.678 ----- 0.255 -0.534 -0.801 -0.185 RESID 142 (V): -0.438 ----- 0.876 -0.723 -0.343 0.153 RESID 143 (R): -2.650 ----- -0.425 -0.076 -1.151 -0.534 RESID 144 (M): 2.708 ----- ----- -0.927 -1.427 0.106 RESID 150 (I): ----- ----- -0.717 -7.256 ----- ----- RESID 151 (L): 0.045 ----- 2.073 0.393 -1.317 -0.110 RESID 152 (D): 0.612 ----- ----- 0.953 -3.145 -0.124 RESID 154 (R): ----- ----- 0.314 -0.689 -1.615 ----- RESID 155 (Q): 1.221 ----- 1.723 -0.561 -3.188 -0.004 RESID 156 (G): 4.227 ----- -1.561 1.566 ----- 1.271 RESID 157 (P): ----- ----- -0.153 0.578 ----- ----- RESID 158 (K): -0.042 ----- -0.059 -1.529 -1.484 0.487 RESID 159 (E): 4.017 ----- -0.294 -0.441 0.696 -0.611 RESID 160 (P): ----- ----- 0.465 -0.178 -0.565 ----- RESID 161 (F): 2.649 ----- -0.297 0.152 -1.359 0.225 RESID 162 (R): -2.914 ----- -0.587 -0.042 -0.545 0.646 RESID 163 (D): 0.170 ----- 0.314 -0.021 -1.368 -0.765 RESID 164 (Y): 2.970 ----- -1.073 -2.296 -0.732 -0.128 RESID 165 (V): 1.238 ----- -0.044 -0.832 -0.281 0.297 RESID 166 (D): -0.606 ----- 0.295 -0.064 -0.290 -0.265 RESID 167 (R): 0.006 ----- 0.326 0.360 -0.869 -0.082 RESID 168 (F): 2.799 ----- ----- 0.385 ----- 0.359 RESID 193 (N): ----- ----- 1.051 0.044 -1.738 ----- RESID 194 (A): 2.581 ----- -0.807 -0.512 -2.046 -0.366 RESID 195 (N): 0.668 ----- -2.314 -1.172 -2.279 0.841 RESID 196 (P): ----- ----- 1.334 0.014 -0.638 ----- RESID 197 (D): -0.665 ----- 0.421 0.414 0.027 -0.816 RESID 198 (C): -2.975 ----- 0.367 1.431 -1.160 -0.661 RESID 199 (K): 1.518 ----- -0.377 0.895 -0.844 0.960 RESID 200 (T): -1.642 ----- -0.165 -0.227 -0.294 -0.067 RESID 201 (I): 1.923 ----- 0.168 -0.180 -0.601 -0.368 RESID 202 (L): -1.617 ----- 1.421 -0.507 -0.630 -0.081 RESID 203 (K): 0.685 ----- 1.256 0.360 -1.835 -0.063 RESID 204 (A): -0.456 ----- 1.237 1.178 -1.860 -0.304 RESID 205 (L): -1.503 ----- 0.866 1.598 -1.359 0.119 RESID 206 (G): -2.415 ----- -3.122 -0.441 ----- -1.040 RESID 207 (P): ----- ----- 0.617 -0.905 -1.155 ----- RESID 208 (G): 3.487 ----- 0.648 0.737 ----- 0.603 RESID 209 (A): 0.160 ----- 0.378 -0.659 -0.437 -0.564 RESID 210 (T): -1.477 ----- -0.248 -0.693 0.792 0.612 RESID 211 (L): -0.120 ----- 0.007 -0.864 -0.981 -0.038 RESID 212 (E): -1.405 ----- 0.735 -0.072 -1.102 -0.203 RESID 213 (E): 0.826 ----- 1.354 -0.065 -0.570 0.132 RESID 214 (M): 1.721 ----- -1.211 1.858 0.752 -0.066 RESID 215 (M): -2.571 ----- 1.428 0.249 -0.286 0.210 RESID 216 (T): 2.424 ----- -0.311 -0.573 -0.651 0.265 RESID 217 (A): -1.383 ----- 0.962 -0.060 -0.517 -0.341 RESID 218 (C): -4.475 ----- 1.558 1.694 0.079 -0.385 RESID 219 (Q): 0.698 ----- -0.041 0.286 -1.253 0.024 RESID 220 (G): -4.453 ----- 0.592 -0.540 ----- -0.188 DATA CS_STAT_INFO N RMS: 2.473 ppm Count: 168 Average Difference: -0.041 +/- 2.480 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.988 ppm Count: 179 Average Difference: -0.051 +/- 0.990 ppm DATA CS_STAT_INFO CA RMS: 1.112 ppm Count: 188 Average Difference: 0.293 +/- 1.076 ppm DATA CS_STAT_INFO CB RMS: 1.264 ppm Count: 164 Average Difference: 0.931 +/- 0.858 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 168 Average Difference: -0.018 +/- 0.457 ppm ############################################################################ For conformer 38: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 117.386 4.411 RESID 2 (I): C 175.076 175.076 174.804 0.272 RESID 2 (I): CA 60.065 60.065 59.865 0.200 RESID 2 (I): CB 36.922 36.922 41.022 -4.099 RESID 2 (I): H 8.833 8.833 8.062 0.771 RESID 3 (V): N 123.386 123.386 123.800 -0.414 RESID 3 (V): C 173.600 173.600 174.029 -0.429 RESID 3 (V): CA 58.889 58.889 60.242 -1.353 RESID 3 (V): CB 34.329 34.329 36.603 -2.274 RESID 3 (V): H 8.866 8.866 8.959 -0.093 RESID 4 (Q): N 122.509 122.509 122.398 0.111 RESID 4 (Q): C 176.878 176.878 175.795 1.083 RESID 4 (Q): CA 54.598 54.598 54.330 0.268 RESID 4 (Q): CB 29.830 29.830 30.649 -0.819 RESID 4 (Q): H 8.295 8.295 8.411 -0.116 RESID 5 (N): N 124.919 124.919 123.726 1.193 RESID 5 (N): C 177.265 177.265 177.143 0.122 RESID 5 (N): CA 50.735 50.735 53.541 -2.807 RESID 5 (N): CB 38.044 38.044 39.115 -1.071 RESID 5 (N): H 8.826 8.826 8.930 -0.104 RESID 6 (L): N 119.054 119.054 121.913 -2.859 RESID 6 (L): C 178.117 178.117 177.180 0.937 RESID 6 (L): CA 57.091 57.091 57.341 -0.250 RESID 6 (L): CB 40.486 40.486 41.613 -1.127 RESID 6 (L): H 8.122 8.122 8.656 -0.534 RESID 7 (Q): N 116.418 116.418 117.263 -0.845 RESID 7 (Q): C 176.219 176.219 176.504 -0.285 RESID 7 (Q): CA 55.744 55.744 55.570 0.174 RESID 7 (Q): CB 27.704 27.704 28.134 -0.430 RESID 7 (Q): H 7.508 7.508 7.830 -0.322 RESID 8 (G): N 108.195 108.195 107.454 0.741 RESID 8 (G): C 174.173 174.173 173.916 0.257 RESID 8 (G): CA 44.989 44.989 45.122 -0.133 RESID 8 (G): H 8.030 8.030 7.682 0.348 RESID 9 (Q): N 120.479 120.479 118.973 1.506 RESID 9 (Q): C 175.131 175.131 175.339 -0.208 RESID 9 (Q): CA 53.889 53.889 55.322 -1.433 RESID 9 (Q): CB 28.735 28.735 29.312 -0.577 RESID 9 (Q): H 7.856 7.856 7.980 -0.124 RESID 10 (M): N 121.290 121.290 122.743 -1.453 RESID 10 (M): C 175.928 175.928 176.102 -0.174 RESID 10 (M): CA 53.759 53.759 54.802 -1.043 RESID 10 (M): CB 30.347 30.347 31.879 -1.532 RESID 10 (M): H 8.403 8.403 8.628 -0.225 RESID 11 (V): N 120.364 120.364 123.616 -3.252 RESID 11 (V): C 174.208 174.208 174.539 -0.331 RESID 11 (V): CA 59.235 59.235 59.400 -0.165 RESID 11 (V): CB 34.606 34.606 35.920 -1.314 RESID 11 (V): H 9.036 9.036 8.982 0.054 RESID 12 (H): N 121.877 121.877 119.684 2.193 RESID 12 (H): CA 56.827 56.827 53.988 2.839 RESID 12 (H): CB 31.713 31.713 29.934 1.779 RESID 12 (H): H 8.642 8.642 7.576 1.066 RESID 13 (Q): N 126.102 126.102 124.633 1.469 RESID 13 (Q): C 173.703 173.703 174.361 -0.658 RESID 13 (Q): CA 53.626 53.626 54.439 -0.813 RESID 13 (Q): CB 31.524 31.524 30.711 0.813 RESID 13 (Q): H 7.905 7.905 8.146 -0.241 RESID 14 (A): N 125.798 125.798 129.125 -3.327 RESID 14 (A): C 178.115 178.115 178.058 0.057 RESID 14 (A): CA 51.739 51.739 52.333 -0.594 RESID 14 (A): CB 18.009 18.009 19.559 -1.550 RESID 14 (A): H 8.248 8.248 8.391 -0.143 RESID 15 (I): N 121.853 121.853 121.878 -0.025 RESID 15 (I): C 174.670 174.670 176.625 -1.955 RESID 15 (I): CA 61.604 61.604 61.628 -0.024 RESID 15 (I): CB 37.613 37.613 37.940 -0.327 RESID 15 (I): H 8.207 8.207 8.455 -0.248 RESID 16 (S): N 123.681 123.681 121.525 2.156 RESID 16 (S): C 174.298 174.298 174.627 -0.329 RESID 16 (S): CA 55.823 55.823 56.819 -0.996 RESID 16 (S): CB 63.057 63.057 63.986 -0.929 RESID 16 (S): H 8.391 8.391 8.262 0.129 RESID 17 (P): C 178.827 178.827 178.081 0.746 RESID 17 (P): CA 65.038 65.038 65.202 -0.164 RESID 17 (P): CB 31.142 31.142 31.821 -0.679 RESID 18 (R): N 116.467 116.467 116.370 0.097 RESID 18 (R): C 179.351 179.351 178.307 1.044 RESID 18 (R): CA 58.853 58.853 60.283 -1.431 RESID 18 (R): CB 28.926 28.926 30.028 -1.102 RESID 18 (R): H 7.914 7.914 7.727 0.187 RESID 19 (T): N 119.838 119.838 115.551 4.287 RESID 19 (T): C 175.796 175.796 176.408 -0.612 RESID 19 (T): CA 65.919 65.919 65.808 0.111 RESID 19 (T): CB 67.762 67.762 68.290 -0.528 RESID 19 (T): H 7.620 7.620 7.347 0.273 RESID 20 (L): N 121.383 121.383 122.946 -1.563 RESID 20 (L): C 178.591 178.591 179.619 -1.028 RESID 20 (L): CA 57.802 57.802 58.164 -0.362 RESID 20 (L): CB 40.426 40.426 41.642 -1.216 RESID 20 (L): H 7.963 7.963 8.567 -0.604 RESID 21 (N): N 116.284 116.284 117.569 -1.285 RESID 21 (N): C 177.526 177.526 177.712 -0.186 RESID 21 (N): CA 55.679 55.679 56.022 -0.343 RESID 21 (N): CB 37.657 37.657 37.828 -0.171 RESID 21 (N): H 8.518 8.518 8.334 0.184 RESID 22 (A): N 122.464 122.464 123.674 -1.210 RESID 22 (A): CA 54.486 54.486 55.177 -0.691 RESID 22 (A): CB 17.409 17.409 18.178 -0.769 RESID 22 (A): H 7.686 7.686 8.023 -0.337 RESID 23 (W): C 175.906 175.906 178.119 -2.213 RESID 23 (W): CA 58.118 58.118 60.065 -1.947 RESID 24 (V): N 118.364 118.364 119.545 -1.181 RESID 24 (V): C 178.306 178.306 177.564 0.742 RESID 24 (V): CA 66.121 66.121 65.945 0.176 RESID 24 (V): CB 30.675 30.675 31.904 -1.229 RESID 24 (V): H 8.211 8.211 8.186 0.025 RESID 25 (K): N 118.058 118.058 120.405 -2.347 RESID 25 (K): C 178.704 178.704 178.799 -0.095 RESID 25 (K): CA 58.386 58.386 59.539 -1.153 RESID 25 (K): CB 30.792 30.792 32.392 -1.600 RESID 25 (K): H 7.664 7.664 7.532 0.132 RESID 26 (V): C 177.469 177.469 177.782 -0.313 RESID 26 (V): CA 65.601 65.601 66.684 -1.083 RESID 27 (V): N 120.450 120.450 119.123 1.327 RESID 27 (V): C 179.017 179.017 177.889 1.128 RESID 27 (V): CA 65.332 65.332 66.165 -0.832 RESID 27 (V): H 7.267 7.267 7.413 -0.146 RESID 28 (E): N 120.013 120.013 118.901 1.112 RESID 28 (E): C 178.548 178.548 179.127 -0.579 RESID 28 (E): CA 58.829 58.829 59.279 -0.450 RESID 28 (E): CB 28.996 28.996 29.503 -0.507 RESID 28 (E): H 8.152 8.152 7.514 0.638 RESID 29 (E): N 116.341 116.341 118.643 -2.302 RESID 29 (E): C 178.425 178.425 178.712 -0.287 RESID 29 (E): CA 58.074 58.074 58.108 -0.033 RESID 29 (E): CB 29.963 29.963 30.278 -0.315 RESID 29 (E): H 8.016 8.016 8.011 0.005 RESID 30 (K): N 115.917 115.917 120.337 -4.420 RESID 30 (K): C 176.723 176.723 175.638 1.085 RESID 30 (K): CA 54.979 54.979 54.424 0.555 RESID 30 (K): CB 31.428 31.428 30.364 1.064 RESID 30 (K): H 8.305 8.305 8.288 0.017 RESID 31 (A): N 123.568 123.568 123.069 0.499 RESID 31 (A): C 174.002 174.002 176.877 -2.875 RESID 31 (A): CA 52.659 52.659 54.410 -1.750 RESID 31 (A): CB 16.561 16.561 18.591 -2.030 RESID 31 (A): H 7.776 7.776 7.271 0.505 RESID 32 (F): N 113.734 113.734 117.132 -3.398 RESID 32 (F): C 174.655 174.655 174.453 0.202 RESID 32 (F): CA 57.609 57.609 55.931 1.678 RESID 32 (F): CB 36.684 36.684 38.098 -1.414 RESID 32 (F): H 7.165 7.165 8.078 -0.913 RESID 33 (S): N 114.771 114.771 118.207 -3.436 RESID 33 (S): C 173.330 173.330 174.425 -1.095 RESID 33 (S): CA 56.575 56.575 57.565 -0.990 RESID 33 (S): CB 62.710 62.710 63.330 -0.620 RESID 33 (S): H 7.103 7.103 7.523 -0.420 RESID 34 (P): C 178.587 178.587 178.322 0.265 RESID 34 (P): CA 65.758 65.758 65.305 0.453 RESID 34 (P): CB 30.853 30.853 31.772 -0.919 RESID 35 (E): N 116.146 116.146 115.510 0.636 RESID 35 (E): C 177.344 177.344 178.673 -1.329 RESID 35 (E): CA 58.325 58.325 59.116 -0.791 RESID 35 (E): CB 28.896 28.896 28.749 0.147 RESID 35 (E): H 8.524 8.524 8.785 -0.261 RESID 36 (V): N 117.234 117.234 120.034 -2.800 RESID 36 (V): C 176.812 176.812 177.778 -0.966 RESID 36 (V): CA 64.662 64.662 66.325 -1.663 RESID 36 (V): CB 30.815 30.815 31.515 -0.700 RESID 36 (V): H 8.182 8.182 7.972 0.210 RESID 37 (I): N 119.576 119.576 120.315 -0.739 RESID 37 (I): C 175.364 175.364 174.893 0.471 RESID 37 (I): CA 67.294 67.294 67.240 0.054 RESID 37 (I): CB 34.073 34.073 35.553 -1.480 RESID 37 (I): H 7.438 7.438 7.536 -0.098 RESID 38 (P): C 180.208 180.208 178.801 1.407 RESID 38 (P): CA 64.949 64.949 66.165 -1.216 RESID 38 (P): CB 29.647 29.647 31.568 -1.921 RESID 39 (M): N 116.366 116.366 117.200 -0.834 RESID 39 (M): C 177.328 177.328 178.422 -1.094 RESID 39 (M): CA 57.774 57.774 57.849 -0.075 RESID 39 (M): CB 31.107 31.107 31.873 -0.766 RESID 39 (M): H 7.018 7.018 7.612 -0.594 RESID 40 (F): N 120.980 120.980 121.070 -0.090 RESID 40 (F): C 178.739 178.739 177.449 1.290 RESID 40 (F): CA 61.458 61.458 61.516 -0.058 RESID 40 (F): CB 37.615 37.615 38.966 -1.351 RESID 40 (F): H 8.748 8.748 8.951 -0.203 RESID 41 (S): N 114.837 114.837 114.967 -0.130 RESID 41 (S): C 175.784 175.784 176.576 -0.792 RESID 41 (S): CA 61.979 61.979 61.202 0.777 RESID 41 (S): H 8.327 8.327 8.065 0.262 RESID 42 (A): N 122.409 122.409 124.045 -1.636 RESID 42 (A): C 180.423 180.423 180.329 0.094 RESID 42 (A): CA 54.191 54.191 54.712 -0.521 RESID 42 (A): CB 17.418 17.418 18.552 -1.134 RESID 42 (A): H 7.703 7.703 7.551 0.152 RESID 43 (L): C 176.663 176.663 178.442 -1.779 RESID 43 (L): CA 55.701 55.701 56.974 -1.273 RESID 44 (S): N 109.630 109.630 112.449 -2.819 RESID 44 (S): C 174.789 174.789 173.822 0.967 RESID 44 (S): CA 57.060 57.060 58.014 -0.954 RESID 44 (S): CB 62.801 62.801 62.548 0.252 RESID 44 (S): H 7.083 7.083 7.536 -0.453 RESID 45 (E): N 125.573 125.573 121.495 4.078 RESID 45 (E): C 178.209 178.209 177.058 1.151 RESID 45 (E): CA 57.828 57.828 57.600 0.228 RESID 45 (E): CB 28.286 28.286 29.549 -1.263 RESID 45 (E): H 7.005 7.005 7.055 -0.050 RESID 46 (G): N 115.883 115.883 111.267 4.616 RESID 46 (G): C 174.335 174.335 174.286 0.049 RESID 46 (G): CA 45.438 45.438 44.928 0.510 RESID 46 (G): H 9.218 9.218 8.445 0.773 RESID 47 (A): N 120.289 120.289 124.778 -4.489 RESID 47 (A): C 178.457 178.457 177.057 1.400 RESID 47 (A): CA 52.699 52.699 52.066 0.633 RESID 47 (A): CB 19.300 19.300 19.532 -0.232 RESID 47 (A): H 7.425 7.425 7.465 -0.040 RESID 48 (T): N 109.456 109.456 116.247 -6.791 RESID 48 (T): C 174.625 174.625 174.510 0.115 RESID 48 (T): CA 59.497 59.497 60.259 -0.762 RESID 48 (T): CB 68.913 68.913 68.364 0.549 RESID 48 (T): H 8.714 8.714 8.112 0.602 RESID 49 (P): C 176.943 176.943 178.575 -1.632 RESID 49 (P): CA 66.751 66.751 66.337 0.414 RESID 49 (P): CB 29.736 29.736 31.585 -1.849 RESID 50 (Q): N 116.430 116.430 116.528 -0.098 RESID 50 (Q): C 178.919 178.919 178.092 0.827 RESID 50 (Q): CA 59.693 59.693 59.273 0.420 RESID 50 (Q): CB 28.084 28.084 27.924 0.160 RESID 50 (Q): H 8.343 8.343 8.507 -0.164 RESID 51 (D): N 120.777 120.777 120.474 0.303 RESID 51 (D): C 178.224 178.224 179.059 -0.835 RESID 51 (D): CA 57.243 57.243 57.258 -0.015 RESID 51 (D): CB 40.659 40.659 40.409 0.250 RESID 51 (D): H 7.911 7.911 7.631 0.280 RESID 52 (L): N 120.348 120.348 119.644 0.704 RESID 52 (L): C 178.982 178.982 179.128 -0.146 RESID 52 (L): CA 57.719 57.719 58.310 -0.591 RESID 52 (L): CB 39.370 39.370 41.798 -2.428 RESID 52 (L): H 8.047 8.047 8.266 -0.219 RESID 53 (N): N 118.184 118.184 117.684 0.500 RESID 53 (N): C 178.149 178.149 177.604 0.545 RESID 53 (N): CA 56.040 56.040 56.639 -0.599 RESID 53 (N): CB 36.716 36.716 38.497 -1.781 RESID 53 (N): H 8.598 8.598 8.399 0.199 RESID 54 (T): N 120.221 120.221 118.433 1.788 RESID 54 (T): C 177.093 177.093 176.477 0.616 RESID 54 (T): CA 66.747 66.747 66.789 -0.042 RESID 54 (T): CB 67.605 67.605 68.631 -1.026 RESID 54 (T): H 8.376 8.376 8.055 0.321 RESID 55 (M): N 120.351 120.351 119.557 0.794 RESID 55 (M): C 179.471 179.471 178.793 0.678 RESID 55 (M): CA 59.922 59.922 57.182 2.740 RESID 55 (M): CB 32.091 32.091 31.486 0.605 RESID 55 (M): H 7.899 7.899 8.005 -0.106 RESID 56 (L): N 121.056 121.056 120.291 0.765 RESID 56 (L): C 178.977 178.977 179.576 -0.599 RESID 56 (L): CA 57.792 57.792 58.173 -0.381 RESID 56 (L): CB 40.223 40.223 41.513 -1.290 RESID 56 (L): H 8.531 8.531 8.034 0.497 RESID 57 (N): N 116.462 116.462 118.028 -1.566 RESID 57 (N): C 177.102 177.102 177.937 -0.835 RESID 57 (N): CA 54.773 54.773 56.432 -1.659 RESID 57 (N): CB 37.592 37.592 38.626 -1.034 RESID 57 (N): H 8.376 8.376 8.563 -0.187 RESID 58 (T): N 111.759 111.759 115.418 -3.659 RESID 58 (T): C 174.958 174.958 175.894 -0.936 RESID 58 (T): CA 63.640 63.640 65.448 -1.808 RESID 58 (T): CB 69.069 69.069 69.136 -0.067 RESID 58 (T): H 7.485 7.485 7.843 -0.358 RESID 59 (V): N 120.111 120.111 115.136 4.975 RESID 59 (V): C 175.994 175.994 176.884 -0.890 RESID 59 (V): CA 62.564 62.564 60.814 1.750 RESID 59 (V): CB 30.523 30.523 31.275 -0.752 RESID 59 (V): H 7.304 7.304 7.538 -0.234 RESID 60 (G): N 113.268 113.268 111.037 2.231 RESID 60 (G): C 174.472 174.472 175.249 -0.777 RESID 60 (G): CA 44.892 44.892 47.307 -2.415 RESID 60 (G): H 8.192 8.192 7.508 0.684 RESID 61 (G): N 108.982 108.982 108.516 0.466 RESID 61 (G): C 173.931 173.931 175.408 -1.477 RESID 61 (G): CA 44.891 44.891 45.999 -1.108 RESID 61 (G): H 8.208 8.208 8.386 -0.178 RESID 62 (H): N 119.366 119.366 122.239 -2.873 RESID 62 (H): CA 55.375 55.375 56.054 -0.680 RESID 62 (H): CB 28.338 28.338 27.857 0.481 RESID 62 (H): H 8.250 8.250 7.788 0.462 RESID 63 (Q): N 120.109 120.109 124.956 -4.847 RESID 63 (Q): C 178.616 178.616 177.556 1.060 RESID 63 (Q): CA 60.120 60.120 59.673 0.447 RESID 63 (Q): CB 27.520 27.520 28.991 -1.471 RESID 63 (Q): H 8.314 8.314 7.966 0.348 RESID 64 (A): N 122.074 122.074 121.832 0.242 RESID 64 (A): C 180.645 180.645 179.234 1.411 RESID 64 (A): CA 54.781 54.781 54.937 -0.156 RESID 64 (A): CB 16.830 16.830 18.108 -1.278 RESID 64 (A): H 8.641 8.641 8.486 0.155 RESID 65 (A): N 122.037 122.037 121.755 0.282 RESID 65 (A): C 179.165 179.165 179.223 -0.058 RESID 65 (A): CA 54.300 54.300 55.021 -0.721 RESID 65 (A): CB 17.403 17.403 18.584 -1.181 RESID 65 (A): H 7.947 7.947 8.287 -0.340 RESID 66 (M): N 115.905 115.905 119.088 -3.183 RESID 66 (M): C 179.427 179.427 178.123 1.304 RESID 66 (M): CA 56.210 56.210 58.155 -1.945 RESID 66 (M): CB 29.680 29.680 31.920 -2.240 RESID 66 (M): H 8.328 8.328 8.498 -0.170 RESID 67 (Q): N 120.620 120.620 119.457 1.163 RESID 67 (Q): C 178.381 178.381 178.402 -0.021 RESID 67 (Q): CA 58.494 58.494 59.193 -0.699 RESID 67 (Q): CB 26.902 26.902 28.654 -1.752 RESID 67 (Q): H 8.177 8.177 8.177 0.000 RESID 68 (M): N 119.708 119.708 118.295 1.413 RESID 68 (M): C 179.669 179.669 179.083 0.586 RESID 68 (M): CA 58.422 58.422 57.531 0.891 RESID 68 (M): CB 31.717 31.717 32.000 -0.283 RESID 68 (M): H 7.565 7.565 7.740 -0.175 RESID 69 (L): N 123.233 123.233 120.093 3.140 RESID 69 (L): C 178.454 178.454 178.925 -0.471 RESID 69 (L): CA 58.509 58.509 58.039 0.470 RESID 69 (L): CB 40.712 40.712 41.135 -0.423 RESID 69 (L): H 8.292 8.292 8.497 -0.205 RESID 70 (K): N 119.545 119.545 120.416 -0.871 RESID 70 (K): C 178.891 178.891 178.711 0.180 RESID 70 (K): CA 59.369 59.369 60.347 -0.979 RESID 70 (K): CB 30.800 30.800 32.321 -1.521 RESID 70 (K): H 8.309 8.309 8.390 -0.081 RESID 71 (E): N 119.052 119.052 118.041 1.011 RESID 71 (E): C 179.463 179.463 179.367 0.096 RESID 71 (E): CA 59.085 59.085 59.432 -0.347 RESID 71 (E): CB 28.395 28.395 29.534 -1.139 RESID 71 (E): H 8.167 8.167 7.968 0.199 RESID 72 (T): N 117.959 117.959 117.114 0.845 RESID 72 (T): C 175.916 175.916 176.513 -0.597 RESID 72 (T): CA 66.929 66.929 67.197 -0.268 RESID 72 (T): CB 68.245 68.245 68.754 -0.509 RESID 72 (T): H 7.798 7.798 7.708 0.090 RESID 73 (I): N 122.304 122.304 122.179 0.125 RESID 73 (I): C 176.862 176.862 177.535 -0.673 RESID 73 (I): CA 65.578 65.578 65.818 -0.240 RESID 73 (I): CB 37.005 37.005 37.738 -0.733 RESID 73 (I): H 8.264 8.264 8.631 -0.367 RESID 74 (N): N 116.969 116.969 118.489 -1.520 RESID 74 (N): C 178.642 178.642 177.157 1.485 RESID 74 (N): CA 55.608 55.608 56.962 -1.354 RESID 74 (N): CB 36.993 36.993 38.554 -1.561 RESID 74 (N): H 8.168 8.168 8.526 -0.358 RESID 75 (E): N 122.119 122.119 120.674 1.445 RESID 75 (E): C 179.549 179.549 178.761 0.788 RESID 75 (E): CA 58.922 58.922 59.699 -0.777 RESID 75 (E): CB 28.408 28.408 29.625 -1.218 RESID 75 (E): H 7.917 7.917 7.890 0.027 RESID 76 (E): N 120.864 120.864 119.143 1.721 RESID 76 (E): C 179.419 179.419 178.516 0.903 RESID 76 (E): CA 57.666 57.666 58.394 -0.728 RESID 76 (E): CB 26.090 26.090 28.431 -2.341 RESID 76 (E): H 8.093 8.093 8.107 -0.014 RESID 77 (A): N 124.313 124.313 121.296 3.017 RESID 77 (A): C 178.886 178.886 179.558 -0.672 RESID 77 (A): CA 54.409 54.409 54.855 -0.445 RESID 77 (A): CB 16.646 16.646 17.985 -1.339 RESID 77 (A): H 8.252 8.252 7.971 0.281 RESID 78 (A): N 119.677 119.677 121.003 -1.326 RESID 78 (A): C 181.363 181.363 179.403 1.960 RESID 78 (A): CA 54.216 54.216 54.658 -0.442 RESID 78 (A): CB 16.780 16.780 18.393 -1.613 RESID 78 (A): H 7.448 7.448 7.697 -0.249 RESID 79 (E): N 121.439 121.439 119.661 1.778 RESID 79 (E): C 178.435 178.435 178.625 -0.190 RESID 79 (E): CA 58.108 58.108 58.960 -0.852 RESID 79 (E): CB 28.086 28.086 29.744 -1.658 RESID 79 (E): H 7.703 7.703 7.615 0.088 RESID 80 (W): N 121.542 121.542 120.892 0.650 RESID 80 (W): C 179.638 179.638 178.586 1.052 RESID 80 (W): CA 61.332 61.332 60.515 0.817 RESID 80 (W): CB 28.839 28.839 29.721 -0.882 RESID 80 (W): H 8.403 8.403 8.844 -0.441 RESID 81 (D): N 120.032 120.032 117.161 2.871 RESID 81 (D): C 178.560 178.560 178.511 0.049 RESID 81 (D): CA 57.136 57.136 57.361 -0.225 RESID 81 (D): CB 38.998 38.998 39.956 -0.958 RESID 81 (D): H 8.160 8.160 8.160 -0.000 RESID 82 (R): N 121.010 121.010 119.705 1.305 RESID 82 (R): C 178.218 178.218 178.363 -0.145 RESID 82 (R): CA 58.773 58.773 58.692 0.081 RESID 82 (R): CB 29.634 29.634 30.259 -0.625 RESID 82 (R): H 7.773 7.773 7.373 0.400 RESID 83 (L): N 117.073 117.073 118.524 -1.451 RESID 83 (L): C 176.303 176.303 177.261 -0.958 RESID 83 (L): CA 54.728 54.728 56.566 -1.838 RESID 83 (L): CB 41.595 41.595 42.356 -0.761 RESID 83 (L): H 7.524 7.524 7.775 -0.251 RESID 84 (H): N 117.332 117.332 115.102 2.230 RESID 84 (H): CA 52.667 52.667 52.569 0.098 RESID 84 (H): CB 26.492 26.492 29.754 -3.262 RESID 84 (H): H 7.605 7.605 8.050 -0.445 RESID 85 (P): C 177.121 177.121 176.696 0.425 RESID 85 (P): CA 62.693 62.693 62.777 -0.084 RESID 85 (P): CB 30.970 30.970 32.469 -1.499 RESID 86 (V): N 121.026 121.026 123.100 -2.074 RESID 86 (V): C 176.285 176.285 176.679 -0.394 RESID 86 (V): CA 61.702 61.702 63.627 -1.925 RESID 86 (V): CB 31.980 31.980 32.451 -0.471 RESID 86 (V): H 8.128 8.128 8.345 -0.217 RESID 87 (H): N 125.331 125.331 124.841 0.490 RESID 87 (H): CA 55.413 55.413 55.440 -0.027 RESID 87 (H): CB 29.192 29.192 31.341 -2.149 RESID 87 (H): H 8.764 8.764 8.655 0.109 RESID 88 (A): N 127.669 127.669 128.856 -1.187 RESID 88 (A): C 177.486 177.486 178.190 -0.704 RESID 88 (A): CA 51.838 51.838 52.296 -0.458 RESID 88 (A): CB 18.382 18.382 18.695 -0.313 RESID 88 (A): H 8.390 8.390 8.416 -0.026 RESID 89 (G): N 109.329 109.329 108.259 1.070 RESID 89 (G): C 171.236 171.236 172.683 -1.447 RESID 89 (G): CA 43.948 43.948 44.061 -0.113 RESID 89 (G): H 7.941 7.941 7.251 0.690 RESID 90 (P): C 176.958 176.958 176.162 0.796 RESID 90 (P): CA 62.511 62.511 62.658 -0.147 RESID 90 (P): CB 31.228 31.228 32.467 -1.239 RESID 91 (I): N 122.182 122.182 121.478 0.704 RESID 91 (I): C 175.783 175.783 176.309 -0.526 RESID 91 (I): CA 59.715 59.715 59.553 0.162 RESID 91 (I): CB 37.690 37.690 37.223 0.467 RESID 91 (I): H 8.241 8.241 8.177 0.064 RESID 92 (A): N 130.752 130.752 130.637 0.115 RESID 92 (A): C 175.049 175.049 176.946 -1.897 RESID 92 (A): CA 50.053 50.053 50.913 -0.860 RESID 92 (A): CB 17.025 17.025 18.498 -1.473 RESID 92 (A): H 8.263 8.263 8.376 -0.113 RESID 93 (P): C 178.175 178.175 177.169 1.006 RESID 93 (P): CA 63.531 63.531 64.467 -0.936 RESID 93 (P): CB 30.598 30.598 31.848 -1.250 RESID 94 (G): N 112.274 112.274 103.649 8.625 RESID 94 (G): C 174.269 174.269 173.723 0.546 RESID 94 (G): CA 44.950 44.950 44.895 0.055 RESID 94 (G): H 8.613 8.613 8.133 0.480 RESID 95 (Q): N 120.049 120.049 118.829 1.220 RESID 95 (Q): C 175.195 175.195 175.235 -0.040 RESID 95 (Q): CA 54.181 54.181 54.213 -0.032 RESID 95 (Q): CB 28.964 28.964 31.643 -2.679 RESID 95 (Q): H 7.788 7.788 7.890 -0.102 RESID 96 (M): N 121.542 121.542 119.469 2.073 RESID 96 (M): C 176.075 176.075 175.871 0.204 RESID 96 (M): CA 54.302 54.302 54.241 0.061 RESID 96 (M): CB 33.487 33.487 34.549 -1.062 RESID 96 (M): H 8.414 8.414 8.375 0.039 RESID 97 (R): N 123.895 123.895 124.929 -1.034 RESID 97 (R): C 174.886 174.886 176.182 -1.296 RESID 97 (R): CA 54.851 54.851 56.393 -1.542 RESID 97 (R): CB 29.102 29.102 31.498 -2.396 RESID 97 (R): H 8.668 8.668 8.621 0.047 RESID 98 (E): N 123.454 123.454 125.071 -1.617 RESID 98 (E): C 174.698 174.698 175.091 -0.393 RESID 98 (E): CA 53.934 53.934 54.832 -0.898 RESID 98 (E): CB 28.870 28.870 29.671 -0.800 RESID 98 (E): H 8.640 8.640 8.666 -0.026 RESID 99 (P): C 177.310 177.310 176.001 1.309 RESID 99 (P): CA 62.255 62.255 62.319 -0.064 RESID 100 (R): N 122.249 122.249 121.018 1.231 RESID 100 (R): C 178.541 178.541 177.938 0.603 RESID 100 (R): CA 52.791 52.791 54.533 -1.742 RESID 100 (R): CB 29.651 29.651 32.334 -2.683 RESID 100 (R): H 9.705 9.705 8.474 1.231 RESID 101 (G): N 117.171 117.171 108.539 8.632 RESID 101 (G): C 176.082 176.082 176.115 -0.033 RESID 101 (G): CA 47.978 47.978 47.682 0.296 RESID 101 (G): H 11.576 11.576 9.159 2.417 RESID 102 (S): N 115.107 115.107 115.704 -0.597 RESID 102 (S): C 176.928 176.928 176.283 0.645 RESID 102 (S): CA 60.505 60.505 61.318 -0.813 RESID 102 (S): CB 61.273 61.273 62.437 -1.164 RESID 102 (S): H 9.200 9.200 8.530 0.670 RESID 103 (D): N 123.327 123.327 122.760 0.567 RESID 103 (D): C 179.792 179.792 178.019 1.773 RESID 103 (D): CA 56.436 56.436 57.217 -0.781 RESID 103 (D): CB 40.660 40.660 40.464 0.196 RESID 103 (D): H 7.313 7.313 7.414 -0.101 RESID 104 (I): N 126.089 126.089 119.130 6.959 RESID 104 (I): C 172.708 172.708 176.507 -3.799 RESID 104 (I): CA 65.268 65.268 64.109 1.159 RESID 104 (I): CB 35.733 35.733 37.634 -1.901 RESID 104 (I): H 7.376 7.376 7.549 -0.173 RESID 105 (A): N 112.574 112.574 118.294 -5.720 RESID 105 (A): C 177.245 177.245 177.088 0.157 RESID 105 (A): CA 50.158 50.158 51.607 -1.449 RESID 105 (A): CB 17.583 17.583 19.214 -1.631 RESID 105 (A): H 6.905 6.905 7.600 -0.695 RESID 106 (G): N 102.545 102.545 105.745 -3.200 RESID 106 (G): C 173.806 173.806 175.461 -1.655 RESID 106 (G): CA 44.935 44.935 46.114 -1.179 RESID 106 (G): H 6.901 6.901 7.421 -0.520 RESID 107 (T): N 113.545 113.545 116.259 -2.714 RESID 107 (T): C 176.994 176.994 175.695 1.299 RESID 107 (T): CA 63.491 63.491 65.077 -1.586 RESID 107 (T): CB 68.163 68.163 69.003 -0.840 RESID 107 (T): H 8.167 8.167 7.916 0.251 RESID 108 (T): N 106.587 106.587 114.953 -8.366 RESID 108 (T): C 173.286 173.286 173.327 -0.041 RESID 108 (T): CA 60.644 60.644 61.879 -1.235 RESID 108 (T): CB 68.841 68.841 69.549 -0.708 RESID 108 (T): H 7.078 7.078 7.586 -0.508 RESID 109 (S): N 112.545 112.545 116.145 -3.600 RESID 109 (S): C 174.072 174.072 173.202 0.870 RESID 109 (S): CA 53.759 53.759 56.719 -2.960 RESID 109 (S): CB 65.925 65.925 65.403 0.522 RESID 109 (S): H 7.063 7.063 7.817 -0.754 RESID 110 (T): N 113.000 113.000 117.214 -4.214 RESID 110 (T): C 175.876 175.876 175.149 0.727 RESID 110 (T): CA 59.109 59.109 61.557 -2.448 RESID 110 (T): CB 70.769 70.769 70.194 0.575 RESID 110 (T): H 8.787 8.787 8.536 0.251 RESID 111 (L): N 122.955 122.955 125.385 -2.430 RESID 111 (L): C 178.190 178.190 178.399 -0.209 RESID 111 (L): CA 57.509 57.509 58.043 -0.534 RESID 111 (L): CB 39.984 39.984 41.327 -1.343 RESID 111 (L): H 8.744 8.744 8.474 0.270 RESID 112 (Q): N 116.038 116.038 118.042 -2.004 RESID 112 (Q): C 179.694 179.694 178.120 1.574 RESID 112 (Q): CA 59.104 59.104 59.751 -0.647 RESID 112 (Q): CB 26.831 26.831 27.882 -1.051 RESID 112 (Q): H 8.087 8.087 8.730 -0.643 RESID 113 (E): N 121.141 121.141 119.436 1.705 RESID 113 (E): C 177.739 177.739 178.927 -1.188 RESID 113 (E): CA 58.363 58.363 59.242 -0.879 RESID 113 (E): CB 28.268 28.268 28.918 -0.650 RESID 113 (E): H 7.597 7.597 8.463 -0.866 RESID 114 (Q): N 118.191 118.191 119.387 -1.196 RESID 114 (Q): C 178.242 178.242 178.658 -0.416 RESID 114 (Q): CA 59.584 59.584 59.461 0.123 RESID 114 (Q): CB 26.944 26.944 28.970 -2.026 RESID 114 (Q): H 7.939 7.939 8.170 -0.231 RESID 115 (I): N 118.450 118.450 120.037 -1.587 RESID 115 (I): C 179.560 179.560 178.175 1.385 RESID 115 (I): CA 65.128 65.128 64.971 0.157 RESID 115 (I): CB 37.374 37.374 37.742 -0.368 RESID 115 (I): H 8.568 8.568 8.660 -0.092 RESID 116 (G): N 111.333 111.333 108.227 3.106 RESID 116 (G): C 176.068 176.068 175.585 0.483 RESID 116 (G): CA 46.753 46.753 46.819 -0.066 RESID 116 (G): H 8.096 8.096 8.126 -0.030 RESID 117 (W): N 121.898 121.898 121.040 0.858 RESID 117 (W): C 178.922 178.922 178.206 0.716 RESID 117 (W): CA 61.621 61.621 58.730 2.891 RESID 117 (W): CB 26.857 26.857 29.487 -2.630 RESID 117 (W): H 8.209 8.209 7.821 0.388 RESID 118 (M): N 116.542 116.542 117.918 -1.376 RESID 118 (M): C 177.388 177.388 177.364 0.024 RESID 118 (M): CA 59.236 59.236 57.826 1.410 RESID 118 (M): CB 33.926 33.926 32.581 1.345 RESID 118 (M): H 8.444 8.444 8.394 0.050 RESID 119 (T): N 105.059 105.059 108.513 -3.454 RESID 119 (T): C 173.698 173.698 174.530 -0.832 RESID 119 (T): CA 60.733 60.733 61.776 -1.044 RESID 119 (T): CB 69.513 69.513 69.462 0.051 RESID 119 (T): H 7.846 7.846 7.840 0.006 RESID 120 (H): N 123.771 123.771 123.568 0.203 RESID 120 (H): CA 56.833 56.833 57.114 -0.281 RESID 120 (H): CB 28.064 28.064 31.409 -3.345 RESID 120 (H): H 7.164 7.164 7.623 -0.459 RESID 121 (N): N 119.903 119.903 119.968 -0.065 RESID 121 (N): C 172.676 172.676 173.371 -0.695 RESID 121 (N): CA 48.856 48.856 50.297 -1.441 RESID 121 (N): CB 39.097 39.097 38.486 0.611 RESID 121 (N): H 7.343 7.343 7.292 0.051 RESID 123 (P): C 177.534 177.534 176.063 1.471 RESID 123 (P): CA 63.741 63.741 63.295 0.445 RESID 123 (P): CB 31.775 31.775 32.275 -0.500 RESID 124 (I): N 122.849 122.849 122.083 0.766 RESID 124 (I): C 176.283 176.283 174.809 1.474 RESID 124 (I): CA 58.730 58.730 57.236 1.494 RESID 124 (I): CB 37.233 37.233 38.055 -0.822 RESID 124 (I): H 8.169 8.169 8.639 -0.470 RESID 125 (P): C 176.868 176.868 178.094 -1.226 RESID 125 (P): CA 62.385 62.385 62.251 0.134 RESID 125 (P): CB 27.782 27.782 29.536 -1.754 RESID 126 (V): N 116.294 116.294 117.064 -0.770 RESID 126 (V): C 176.590 176.590 177.123 -0.533 RESID 126 (V): CA 65.363 65.363 65.792 -0.429 RESID 126 (V): CB 29.835 29.835 30.999 -1.164 RESID 126 (V): H 8.970 8.970 8.076 0.894 RESID 127 (G): N 106.447 106.447 108.300 -1.853 RESID 127 (G): C 174.703 174.703 175.415 -0.712 RESID 127 (G): CA 46.749 46.749 47.204 -0.455 RESID 127 (G): H 7.652 7.652 8.490 -0.838 RESID 128 (E): N 121.623 121.623 122.082 -0.459 RESID 128 (E): C 179.564 179.564 178.840 0.724 RESID 128 (E): CA 57.803 57.803 59.011 -1.208 RESID 128 (E): CB 28.431 28.431 29.525 -1.094 RESID 128 (E): H 7.487 7.487 7.616 -0.129 RESID 129 (I): N 121.512 121.512 120.170 1.342 RESID 129 (I): C 176.160 176.160 177.273 -1.113 RESID 129 (I): CA 64.812 64.812 65.062 -0.250 RESID 129 (I): CB 37.048 37.048 37.816 -0.767 RESID 129 (I): H 7.989 7.989 8.029 -0.040 RESID 130 (Y): N 117.173 117.173 119.391 -2.218 RESID 130 (Y): C 178.253 178.253 177.010 1.243 RESID 130 (Y): CA 55.781 55.781 59.690 -3.909 RESID 130 (Y): CB 35.821 35.821 37.716 -1.895 RESID 130 (Y): H 7.165 7.165 7.632 -0.467 RESID 131 (K): N 116.783 116.783 119.464 -2.681 RESID 131 (K): C 177.704 177.704 178.561 -0.857 RESID 131 (K): CA 59.987 59.987 59.749 0.238 RESID 131 (K): CB 31.065 31.065 32.147 -1.082 RESID 131 (K): H 7.893 7.893 7.796 0.097 RESID 132 (R): N 118.109 118.109 119.619 -1.510 RESID 132 (R): C 179.163 179.163 178.736 0.427 RESID 132 (R): CA 59.443 59.443 59.574 -0.131 RESID 132 (R): CB 28.311 28.311 30.069 -1.758 RESID 132 (R): H 7.444 7.444 7.781 -0.337 RESID 133 (W): N 122.208 122.208 118.415 3.793 RESID 133 (W): C 178.412 178.412 178.921 -0.509 RESID 133 (W): CA 57.982 57.982 58.551 -0.569 RESID 133 (W): CB 28.473 28.473 28.407 0.066 RESID 133 (W): H 7.848 7.848 7.504 0.344 RESID 134 (I): N 119.377 119.377 120.069 -0.692 RESID 134 (I): C 178.229 178.229 178.270 -0.041 RESID 134 (I): CA 64.967 64.967 65.740 -0.773 RESID 134 (I): CB 36.899 36.899 37.446 -0.547 RESID 134 (I): H 8.366 8.366 7.857 0.509 RESID 135 (I): N 121.583 121.583 120.012 1.571 RESID 135 (I): C 178.458 178.458 178.085 0.373 RESID 135 (I): CA 65.759 65.759 65.369 0.390 RESID 135 (I): CB 36.560 36.560 37.695 -1.135 RESID 135 (I): H 8.721 8.721 8.120 0.602 RESID 136 (L): N 122.910 122.910 120.911 1.999 RESID 136 (L): C 180.667 180.667 178.820 1.847 RESID 136 (L): CA 58.390 58.390 58.026 0.364 RESID 136 (L): CB 40.278 40.278 41.344 -1.066 RESID 136 (L): H 8.195 8.195 8.203 -0.008 RESID 137 (G): N 108.295 108.295 106.767 1.528 RESID 137 (G): C 175.559 175.559 176.133 -0.574 RESID 137 (G): CA 47.061 47.061 47.157 -0.096 RESID 137 (G): H 8.105 8.105 7.982 0.123 RESID 138 (L): N 123.082 123.082 122.557 0.525 RESID 138 (L): C 178.850 178.850 178.662 0.188 RESID 138 (L): CA 57.568 57.568 57.772 -0.204 RESID 138 (L): CB 40.986 40.986 41.596 -0.610 RESID 138 (L): H 9.333 9.333 8.334 0.999 RESID 139 (N): N 117.938 117.938 117.600 0.338 RESID 139 (N): C 177.742 177.742 177.454 0.288 RESID 139 (N): CA 56.583 56.583 56.490 0.093 RESID 139 (N): CB 38.574 38.574 38.370 0.204 RESID 139 (N): H 8.607 8.607 8.354 0.253 RESID 140 (K): N 119.634 119.634 119.982 -0.348 RESID 140 (K): C 178.941 178.941 179.183 -0.242 RESID 140 (K): CA 59.532 59.532 59.502 0.030 RESID 140 (K): CB 31.590 31.590 32.407 -0.818 RESID 140 (K): H 7.489 7.489 7.585 -0.096 RESID 141 (I): N 120.495 120.495 120.830 -0.335 RESID 141 (I): C 178.242 178.242 177.574 0.668 RESID 141 (I): CA 64.715 64.715 65.374 -0.659 RESID 141 (I): CB 37.361 37.361 38.012 -0.651 RESID 141 (I): H 7.820 7.820 7.934 -0.114 RESID 142 (V): N 118.963 118.963 120.670 -1.707 RESID 142 (V): C 178.837 178.837 177.524 1.313 RESID 142 (V): CA 65.102 65.102 65.981 -0.879 RESID 142 (V): CB 30.802 30.802 31.905 -1.103 RESID 142 (V): H 8.420 8.420 8.233 0.187 RESID 143 (R): N 118.110 118.110 118.152 -0.042 RESID 143 (R): C 177.905 177.905 179.246 -1.341 RESID 143 (R): CA 58.020 58.020 58.763 -0.743 RESID 143 (R): CB 29.103 29.103 30.196 -1.093 RESID 143 (R): H 7.513 7.513 7.954 -0.441 RESID 144 (M): N 118.063 118.063 119.424 -1.361 RESID 144 (M): CA 57.002 57.002 56.879 0.123 RESID 144 (M): CB 31.937 31.937 31.966 -0.029 RESID 144 (M): H 7.708 7.708 7.795 -0.087 RESID 150 (I): C 175.950 175.950 177.521 -1.571 RESID 150 (I): CA 54.937 54.937 61.553 -6.616 RESID 151 (L): N 121.739 121.739 121.664 0.075 RESID 151 (L): C 179.081 179.081 176.847 2.234 RESID 151 (L): CA 57.887 57.887 57.532 0.355 RESID 151 (L): CB 40.276 40.276 41.980 -1.704 RESID 151 (L): H 8.088 8.088 8.254 -0.166 RESID 152 (D): N 116.919 116.919 114.161 2.758 RESID 152 (D): CA 54.733 54.733 53.004 1.729 RESID 152 (D): CB 37.577 37.577 40.072 -2.494 RESID 152 (D): H 8.280 8.280 8.487 -0.207 RESID 154 (R): C 175.767 175.767 175.209 0.558 RESID 154 (R): CA 53.765 53.765 54.407 -0.642 RESID 154 (R): CB 31.828 31.828 33.457 -1.629 RESID 155 (Q): N 127.597 127.597 126.172 1.425 RESID 155 (Q): C 177.138 177.138 175.291 1.847 RESID 155 (Q): CA 55.402 55.402 55.938 -0.536 RESID 155 (Q): CB 26.369 26.369 29.495 -3.127 RESID 155 (Q): H 7.702 7.702 7.748 -0.046 RESID 156 (G): N 116.971 116.971 112.701 4.270 RESID 156 (G): C 173.487 173.487 175.045 -1.558 RESID 156 (G): CA 44.620 44.620 43.048 1.571 RESID 156 (G): H 9.766 9.766 8.500 1.266 RESID 157 (P): C 177.024 177.024 177.090 -0.066 RESID 157 (P): CA 65.236 65.236 64.660 0.576 RESID 158 (K): N 115.398 115.398 114.328 1.070 RESID 158 (K): C 175.647 175.647 175.881 -0.234 RESID 158 (K): CA 53.552 53.552 55.178 -1.627 RESID 158 (K): CB 31.288 31.288 32.999 -1.711 RESID 158 (K): H 8.449 8.449 7.987 0.462 RESID 159 (E): N 126.015 126.015 122.908 3.107 RESID 159 (E): C 174.613 174.613 174.856 -0.243 RESID 159 (E): CA 53.094 53.094 53.996 -0.902 RESID 159 (E): CB 30.960 30.960 29.958 1.002 RESID 159 (E): H 6.965 6.965 7.561 -0.596 RESID 160 (P): C 177.549 177.549 177.256 0.293 RESID 160 (P): CA 62.981 62.981 63.282 -0.301 RESID 160 (P): CB 31.569 31.569 32.205 -0.636 RESID 161 (F): N 128.330 128.330 125.749 2.581 RESID 161 (F): C 176.802 176.802 177.118 -0.316 RESID 161 (F): CA 62.509 62.509 62.325 0.184 RESID 161 (F): CB 38.425 38.425 39.790 -1.365 RESID 161 (F): H 9.365 9.365 9.153 0.212 RESID 162 (R): N 115.935 115.935 118.875 -2.940 RESID 162 (R): C 177.306 177.306 177.927 -0.621 RESID 162 (R): CA 59.309 59.309 59.370 -0.061 RESID 162 (R): CB 28.973 28.973 29.557 -0.584 RESID 162 (R): H 8.955 8.955 8.328 0.627 RESID 163 (D): N 119.341 119.341 119.213 0.128 RESID 163 (D): C 178.200 178.200 177.915 0.285 RESID 163 (D): CA 56.673 56.673 56.693 -0.020 RESID 163 (D): CB 39.404 39.404 40.746 -1.342 RESID 163 (D): H 6.915 6.915 7.706 -0.791 RESID 164 (Y): N 124.517 124.517 121.413 3.104 RESID 164 (Y): C 176.010 176.010 177.169 -1.159 RESID 164 (Y): CA 59.022 59.022 60.964 -1.942 RESID 164 (Y): CB 37.334 37.334 38.263 -0.929 RESID 164 (Y): H 7.449 7.449 7.617 -0.168 RESID 165 (V): N 120.308 120.308 118.763 1.545 RESID 165 (V): C 177.809 177.809 178.093 -0.284 RESID 165 (V): CA 66.119 66.119 66.922 -0.803 RESID 165 (V): CB 30.516 30.516 30.438 0.078 RESID 165 (V): H 8.233 8.233 7.958 0.275 RESID 166 (D): N 118.556 118.556 119.817 -1.261 RESID 166 (D): C 178.967 178.967 178.629 0.338 RESID 166 (D): CA 57.397 57.397 57.524 -0.127 RESID 166 (D): CB 40.402 40.402 40.723 -0.321 RESID 166 (D): H 7.477 7.477 7.818 -0.341 RESID 167 (R): N 119.305 119.305 119.892 -0.587 RESID 167 (R): C 179.130 179.130 178.558 0.572 RESID 167 (R): CA 59.632 59.632 58.735 0.897 RESID 167 (R): CB 29.301 29.301 29.948 -0.647 RESID 167 (R): H 7.763 7.763 7.867 -0.104 RESID 168 (F): N 124.615 124.615 121.344 3.271 RESID 168 (F): CA 61.879 61.879 61.404 0.475 RESID 168 (F): H 8.964 8.964 8.573 0.391 RESID 193 (N): C 175.073 175.073 173.917 1.156 RESID 193 (N): CA 52.412 52.412 52.426 -0.014 RESID 193 (N): CB 37.527 37.527 39.361 -1.834 RESID 194 (A): N 124.930 124.930 122.260 2.670 RESID 194 (A): C 175.707 175.707 176.458 -0.751 RESID 194 (A): CA 51.299 51.299 52.025 -0.726 RESID 194 (A): CB 17.885 17.885 19.903 -2.018 RESID 194 (A): H 7.170 7.170 7.478 -0.308 RESID 195 (N): N 119.594 119.594 118.681 0.913 RESID 195 (N): C 172.979 172.979 175.410 -2.431 RESID 195 (N): CA 50.967 50.967 51.905 -0.938 RESID 195 (N): CB 34.808 34.808 37.201 -2.393 RESID 195 (N): H 8.983 8.983 8.079 0.904 RESID 196 (P): C 178.957 178.957 177.994 0.963 RESID 196 (P): CA 66.313 66.313 66.344 -0.031 RESID 196 (P): CB 31.188 31.188 31.750 -0.562 RESID 197 (D): N 115.874 115.874 117.155 -1.281 RESID 197 (D): C 179.114 179.114 178.758 0.356 RESID 197 (D): CA 56.882 56.882 56.813 0.069 RESID 197 (D): CB 40.320 40.320 40.383 -0.063 RESID 197 (D): H 7.625 7.625 8.623 -0.998 RESID 198 (C): N 116.924 116.924 119.817 -2.893 RESID 198 (C): C 176.465 176.465 176.107 0.358 RESID 198 (C): CA 63.169 63.169 61.471 1.698 RESID 198 (C): CB 27.167 27.167 28.152 -0.985 RESID 198 (C): H 8.464 8.464 9.194 -0.730 RESID 199 (K): N 122.133 122.133 121.012 1.121 RESID 199 (K): C 178.115 178.115 178.550 -0.435 RESID 199 (K): CA 60.964 60.964 60.043 0.921 RESID 199 (K): CB 31.361 31.361 32.258 -0.897 RESID 199 (K): H 9.412 9.412 8.505 0.907 RESID 200 (T): N 113.262 113.262 115.118 -1.856 RESID 200 (T): C 176.415 176.415 176.443 -0.028 RESID 200 (T): CA 66.219 66.219 66.418 -0.199 RESID 200 (T): CB 68.297 68.297 68.583 -0.286 RESID 200 (T): H 7.494 7.494 7.601 -0.107 RESID 201 (I): N 122.732 122.732 120.532 2.200 RESID 201 (I): C 178.415 178.415 178.523 -0.108 RESID 201 (I): CA 63.967 63.967 62.789 1.178 RESID 201 (I): CB 37.242 37.242 37.096 0.146 RESID 201 (I): H 6.728 6.728 7.144 -0.416 RESID 202 (L): N 119.251 119.251 120.878 -1.627 RESID 202 (L): C 180.658 180.658 179.264 1.394 RESID 202 (L): CA 57.064 57.064 57.983 -0.920 RESID 202 (L): CB 40.987 40.987 41.265 -0.278 RESID 202 (L): H 8.385 8.385 8.549 -0.164 RESID 203 (K): N 119.240 119.240 117.491 1.749 RESID 203 (K): C 178.347 178.347 177.247 1.100 RESID 203 (K): CA 58.297 58.297 58.138 0.159 RESID 203 (K): CB 30.704 30.704 32.503 -1.799 RESID 203 (K): H 8.395 8.395 8.449 -0.054 RESID 204 (A): N 120.584 120.584 120.847 -0.263 RESID 204 (A): C 178.811 178.811 177.586 1.225 RESID 204 (A): CA 52.939 52.939 51.859 1.080 RESID 204 (A): CB 17.462 17.462 19.369 -1.907 RESID 204 (A): H 7.115 7.115 7.409 -0.294 RESID 205 (L): N 118.684 118.684 120.143 -1.459 RESID 205 (L): C 178.468 178.468 177.811 0.657 RESID 205 (L): CA 55.890 55.890 54.042 1.848 RESID 205 (L): CB 41.404 41.404 42.818 -1.414 RESID 205 (L): H 7.352 7.352 7.185 0.167 RESID 206 (G): N 104.984 104.984 107.540 -2.556 RESID 206 (G): C 171.732 171.732 174.634 -2.902 RESID 206 (G): CA 43.912 43.912 44.175 -0.263 RESID 206 (G): H 7.381 7.381 8.402 -1.021 RESID 207 (P): C 178.227 178.227 177.668 0.559 RESID 207 (P): CA 63.017 63.017 63.822 -0.805 RESID 207 (P): CB 30.945 30.945 32.035 -1.090 RESID 208 (G): N 110.320 110.320 106.525 3.795 RESID 208 (G): C 174.622 174.622 173.530 1.092 RESID 208 (G): CA 44.911 44.911 44.431 0.480 RESID 208 (G): H 8.686 8.686 8.294 0.392 RESID 209 (A): N 123.707 123.707 125.989 -2.282 RESID 209 (A): C 177.737 177.737 177.685 0.052 RESID 209 (A): CA 52.003 52.003 52.287 -0.284 RESID 209 (A): CB 18.744 18.744 19.401 -0.656 RESID 209 (A): H 7.150 7.150 7.811 -0.661 RESID 210 (T): N 113.619 113.619 115.327 -1.708 RESID 210 (T): C 175.876 175.876 176.227 -0.351 RESID 210 (T): CA 60.024 60.024 60.674 -0.650 RESID 210 (T): CB 70.901 70.901 70.659 0.242 RESID 210 (T): H 8.527 8.527 8.114 0.413 RESID 211 (L): N 122.955 122.955 124.179 -1.224 RESID 211 (L): C 179.156 179.156 179.267 -0.111 RESID 211 (L): CA 57.708 57.708 58.532 -0.824 RESID 211 (L): CB 40.105 40.105 41.550 -1.445 RESID 211 (L): H 8.744 8.744 8.731 0.013 RESID 212 (E): N 117.895 117.895 119.218 -1.323 RESID 212 (E): C 179.562 179.562 178.723 0.839 RESID 212 (E): CA 59.890 59.890 59.744 0.146 RESID 212 (E): CB 28.175 28.175 29.206 -1.031 RESID 212 (E): H 8.475 8.475 8.702 -0.227 RESID 213 (E): N 120.952 120.952 120.030 0.922 RESID 213 (E): C 180.145 180.145 178.844 1.301 RESID 213 (E): CA 58.972 58.972 59.261 -0.289 RESID 213 (E): CB 28.702 28.702 29.505 -0.803 RESID 213 (E): H 7.697 7.697 7.558 0.139 RESID 214 (M): N 120.336 120.336 118.975 1.361 RESID 214 (M): C 177.479 177.479 178.463 -0.984 RESID 214 (M): CA 59.799 59.799 59.678 0.121 RESID 214 (M): CB 32.189 32.189 32.634 -0.445 RESID 214 (M): H 8.425 8.425 8.416 0.009 RESID 215 (M): N 117.288 117.288 119.626 -2.338 RESID 215 (M): C 179.727 179.727 178.204 1.523 RESID 215 (M): CA 58.940 58.940 58.535 0.405 RESID 215 (M): CB 31.779 31.779 32.154 -0.375 RESID 215 (M): H 8.724 8.724 8.391 0.333 RESID 216 (T): N 117.071 117.071 115.751 1.320 RESID 216 (T): C 176.723 176.723 177.180 -0.457 RESID 216 (T): CA 66.075 66.075 66.084 -0.009 RESID 216 (T): CB 68.086 68.086 68.786 -0.700 RESID 216 (T): H 8.249 8.249 8.001 0.248 RESID 217 (A): N 123.326 123.326 124.472 -1.146 RESID 217 (A): C 179.598 179.598 178.437 1.161 RESID 217 (A): CA 54.428 54.428 54.373 0.055 RESID 217 (A): CB 18.026 18.026 18.535 -0.509 RESID 217 (A): H 7.888 7.888 8.062 -0.174 RESID 218 (C): N 111.345 111.345 116.244 -4.899 RESID 218 (C): C 175.569 175.569 174.058 1.511 RESID 218 (C): CA 59.945 59.945 58.047 1.898 RESID 218 (C): CB 27.627 27.627 28.472 -0.845 RESID 218 (C): H 7.323 7.323 7.638 -0.315 RESID 219 (Q): N 122.489 122.489 121.709 0.780 RESID 219 (Q): C 176.515 176.515 176.347 0.168 RESID 219 (Q): CA 57.867 57.867 57.008 0.859 RESID 219 (Q): CB 27.685 27.685 28.284 -0.599 RESID 219 (Q): H 7.449 7.449 7.382 0.067 RESID 220 (G): N 109.961 109.961 113.606 -3.645 RESID 220 (G): C 174.537 174.537 174.019 0.518 RESID 220 (G): CA 44.908 44.908 45.327 -0.419 RESID 220 (G): H 8.537 8.537 8.729 -0.192 N HA C CA CB H RESID 3 (V): -0.414 ----- -0.429 -1.353 -2.274 -0.093 RESID 4 (Q): 0.111 ----- 1.083 0.268 -0.819 -0.116 RESID 5 (N): 1.193 ----- 0.122 -2.807 -1.071 -0.104 RESID 6 (L): -2.859 ----- 0.937 -0.250 -1.127 -0.534 RESID 7 (Q): -0.845 ----- -0.285 0.174 -0.430 -0.322 RESID 8 (G): 0.741 ----- 0.257 -0.133 ----- 0.348 RESID 9 (Q): 1.506 ----- -0.208 -1.433 -0.577 -0.124 RESID 10 (M): -1.453 ----- -0.174 -1.043 -1.532 -0.225 RESID 11 (V): -3.252 ----- -0.331 -0.165 -1.314 0.054 RESID 12 (H): 2.193 ----- ----- 2.839 1.779 1.066 RESID 13 (Q): 1.469 ----- -0.658 -0.813 0.813 -0.241 RESID 14 (A): -3.327 ----- 0.057 -0.594 -1.550 -0.143 RESID 15 (I): -0.025 ----- -1.955 -0.024 -0.327 -0.248 RESID 16 (S): 2.156 ----- -0.329 -0.996 -0.929 0.129 RESID 17 (P): ----- ----- 0.746 -0.164 -0.679 ----- RESID 18 (R): 0.097 ----- 1.044 -1.431 -1.102 0.187 RESID 19 (T): 4.287 ----- -0.612 0.111 -0.528 0.273 RESID 20 (L): -1.563 ----- -1.028 -0.362 -1.216 -0.604 RESID 21 (N): -1.285 ----- -0.186 -0.343 -0.171 0.184 RESID 22 (A): -1.210 ----- ----- -0.691 -0.769 -0.337 RESID 23 (W): ----- ----- -2.213 -1.947 ----- ----- RESID 24 (V): -1.181 ----- 0.742 0.176 -1.229 0.025 RESID 25 (K): -2.347 ----- -0.095 -1.153 -1.600 0.132 RESID 26 (V): ----- ----- -0.313 -1.083 ----- ----- RESID 27 (V): 1.327 ----- 1.128 -0.832 ----- -0.146 RESID 28 (E): 1.112 ----- -0.579 -0.450 -0.507 0.638 RESID 29 (E): -2.302 ----- -0.287 -0.033 -0.315 0.005 RESID 30 (K): -4.420 ----- 1.085 0.555 1.064 0.017 RESID 31 (A): 0.499 ----- -2.875 -1.750 -2.030 0.505 RESID 32 (F): -3.398 ----- 0.202 1.678 -1.414 -0.913 RESID 33 (S): -3.436 ----- -1.095 -0.990 -0.620 -0.420 RESID 34 (P): ----- ----- 0.265 0.453 -0.919 ----- RESID 35 (E): 0.636 ----- -1.329 -0.791 0.147 -0.261 RESID 36 (V): -2.800 ----- -0.966 -1.663 -0.700 0.210 RESID 37 (I): -0.739 ----- 0.471 0.054 -1.480 -0.098 RESID 38 (P): ----- ----- 1.407 -1.216 -1.921 ----- RESID 39 (M): -0.834 ----- -1.094 -0.075 -0.766 -0.594 RESID 40 (F): -0.090 ----- 1.290 -0.058 -1.351 -0.203 RESID 41 (S): -0.130 ----- -0.792 0.777 ----- 0.262 RESID 42 (A): -1.636 ----- 0.094 -0.521 -1.134 0.152 RESID 43 (L): ----- ----- -1.779 -1.273 ----- ----- RESID 44 (S): -2.819 ----- 0.967 -0.954 0.252 -0.453 RESID 45 (E): 4.078 ----- 1.151 0.228 -1.263 -0.050 RESID 46 (G): 4.616 ----- 0.049 0.510 ----- 0.773 RESID 47 (A): -4.489 ----- 1.400 0.633 -0.232 -0.040 RESID 48 (T): -6.791 ----- 0.115 -0.762 0.549 0.602 RESID 49 (P): ----- ----- -1.632 0.414 -1.849 ----- RESID 50 (Q): -0.098 ----- 0.827 0.420 0.160 -0.164 RESID 51 (D): 0.303 ----- -0.835 -0.015 0.250 0.280 RESID 52 (L): 0.704 ----- -0.146 -0.591 -2.428 -0.219 RESID 53 (N): 0.500 ----- 0.545 -0.599 -1.781 0.199 RESID 54 (T): 1.788 ----- 0.616 -0.042 -1.026 0.321 RESID 55 (M): 0.794 ----- 0.678 2.740 0.605 -0.106 RESID 56 (L): 0.765 ----- -0.599 -0.381 -1.290 0.497 RESID 57 (N): -1.566 ----- -0.835 -1.659 -1.034 -0.187 RESID 58 (T): -3.659 ----- -0.936 -1.808 -0.067 -0.358 RESID 59 (V): 4.975 ----- -0.890 1.750 -0.752 -0.234 RESID 60 (G): 2.231 ----- -0.777 -2.415 ----- 0.684 RESID 61 (G): 0.466 ----- -1.477 -1.108 ----- -0.178 RESID 62 (H): -2.873 ----- ----- -0.680 0.481 0.462 RESID 63 (Q): -4.847 ----- 1.060 0.447 -1.471 0.348 RESID 64 (A): 0.242 ----- 1.411 -0.156 -1.278 0.155 RESID 65 (A): 0.282 ----- -0.058 -0.721 -1.181 -0.340 RESID 66 (M): -3.183 ----- 1.304 -1.945 -2.240 -0.170 RESID 67 (Q): 1.163 ----- -0.021 -0.699 -1.752 0.000 RESID 68 (M): 1.413 ----- 0.586 0.891 -0.283 -0.175 RESID 69 (L): 3.140 ----- -0.471 0.470 -0.423 -0.205 RESID 70 (K): -0.871 ----- 0.180 -0.979 -1.521 -0.081 RESID 71 (E): 1.011 ----- 0.096 -0.347 -1.139 0.199 RESID 72 (T): 0.845 ----- -0.597 -0.268 -0.509 0.090 RESID 73 (I): 0.125 ----- -0.673 -0.240 -0.733 -0.367 RESID 74 (N): -1.520 ----- 1.485 -1.354 -1.561 -0.358 RESID 75 (E): 1.445 ----- 0.788 -0.777 -1.218 0.027 RESID 76 (E): 1.721 ----- 0.903 -0.728 -2.341 -0.014 RESID 77 (A): 3.017 ----- -0.672 -0.445 -1.339 0.281 RESID 78 (A): -1.326 ----- 1.960 -0.442 -1.613 -0.249 RESID 79 (E): 1.778 ----- -0.190 -0.852 -1.658 0.088 RESID 80 (W): 0.650 ----- 1.052 0.817 -0.882 -0.441 RESID 81 (D): 2.871 ----- 0.049 -0.225 -0.958 -0.000 RESID 82 (R): 1.305 ----- -0.145 0.081 -0.625 0.400 RESID 83 (L): -1.451 ----- -0.958 -1.838 -0.761 -0.251 RESID 84 (H): 2.230 ----- ----- 0.098 -3.262 -0.445 RESID 85 (P): ----- ----- 0.425 -0.084 -1.499 ----- RESID 86 (V): -2.074 ----- -0.394 -1.925 -0.471 -0.217 RESID 87 (H): 0.490 ----- ----- -0.027 -2.149 0.109 RESID 88 (A): -1.187 ----- -0.704 -0.458 -0.313 -0.026 RESID 89 (G): 1.070 ----- -1.447 -0.113 ----- 0.690 RESID 90 (P): ----- ----- 0.796 -0.147 -1.239 ----- RESID 91 (I): 0.704 ----- -0.526 0.162 0.467 0.064 RESID 92 (A): 0.115 ----- -1.897 -0.860 -1.473 -0.113 RESID 93 (P): ----- ----- 1.006 -0.936 -1.250 ----- RESID 94 (G): 8.625 ----- 0.546 0.055 ----- 0.480 RESID 95 (Q): 1.220 ----- -0.040 -0.032 -2.679 -0.102 RESID 96 (M): 2.073 ----- 0.204 0.061 -1.062 0.039 RESID 97 (R): -1.034 ----- -1.296 -1.542 -2.396 0.047 RESID 98 (E): -1.617 ----- -0.393 -0.898 -0.800 -0.026 RESID 99 (P): ----- ----- 1.309 -0.064 ----- ----- RESID 100 (R): 1.231 ----- 0.603 -1.742 -2.683 1.231 RESID 101 (G): 8.632 ----- -0.033 0.296 ----- 2.417 RESID 102 (S): -0.597 ----- 0.645 -0.813 -1.164 0.670 RESID 103 (D): 0.567 ----- 1.773 -0.781 0.196 -0.101 RESID 104 (I): 6.959 ----- -3.799 1.159 -1.901 -0.173 RESID 105 (A): -5.720 ----- 0.157 -1.449 -1.631 -0.695 RESID 106 (G): -3.200 ----- -1.655 -1.179 ----- -0.520 RESID 107 (T): -2.714 ----- 1.299 -1.586 -0.840 0.251 RESID 108 (T): -8.366 ----- -0.041 -1.235 -0.708 -0.508 RESID 109 (S): -3.600 ----- 0.870 -2.960 0.522 -0.754 RESID 110 (T): -4.214 ----- 0.727 -2.448 0.575 0.251 RESID 111 (L): -2.430 ----- -0.209 -0.534 -1.343 0.270 RESID 112 (Q): -2.004 ----- 1.574 -0.647 -1.051 -0.643 RESID 113 (E): 1.705 ----- -1.188 -0.879 -0.650 -0.866 RESID 114 (Q): -1.196 ----- -0.416 0.123 -2.026 -0.231 RESID 115 (I): -1.587 ----- 1.385 0.157 -0.368 -0.092 RESID 116 (G): 3.106 ----- 0.483 -0.066 ----- -0.030 RESID 117 (W): 0.858 ----- 0.716 2.891 -2.630 0.388 RESID 118 (M): -1.376 ----- 0.024 1.410 1.345 0.050 RESID 119 (T): -3.454 ----- -0.832 -1.044 0.051 0.006 RESID 120 (H): 0.203 ----- ----- -0.281 -3.345 -0.459 RESID 121 (N): -0.065 ----- -0.695 -1.441 0.611 0.051 RESID 123 (P): ----- ----- 1.471 0.445 -0.500 ----- RESID 124 (I): 0.766 ----- 1.474 1.494 -0.822 -0.470 RESID 125 (P): ----- ----- -1.226 0.134 -1.754 ----- RESID 126 (V): -0.770 ----- -0.533 -0.429 -1.164 0.894 RESID 127 (G): -1.853 ----- -0.712 -0.455 ----- -0.838 RESID 128 (E): -0.459 ----- 0.724 -1.208 -1.094 -0.129 RESID 129 (I): 1.342 ----- -1.113 -0.250 -0.767 -0.040 RESID 130 (Y): -2.218 ----- 1.243 -3.909 -1.895 -0.467 RESID 131 (K): -2.681 ----- -0.857 0.238 -1.082 0.097 RESID 132 (R): -1.510 ----- 0.427 -0.131 -1.758 -0.337 RESID 133 (W): 3.793 ----- -0.509 -0.569 0.066 0.344 RESID 134 (I): -0.692 ----- -0.041 -0.773 -0.547 0.509 RESID 135 (I): 1.571 ----- 0.373 0.390 -1.135 0.602 RESID 136 (L): 1.999 ----- 1.847 0.364 -1.066 -0.008 RESID 137 (G): 1.528 ----- -0.574 -0.096 ----- 0.123 RESID 138 (L): 0.525 ----- 0.188 -0.204 -0.610 0.999 RESID 139 (N): 0.338 ----- 0.288 0.093 0.204 0.253 RESID 140 (K): -0.348 ----- -0.242 0.030 -0.818 -0.096 RESID 141 (I): -0.335 ----- 0.668 -0.659 -0.651 -0.114 RESID 142 (V): -1.707 ----- 1.313 -0.879 -1.103 0.187 RESID 143 (R): -0.042 ----- -1.341 -0.743 -1.093 -0.441 RESID 144 (M): -1.361 ----- ----- 0.123 -0.029 -0.087 RESID 150 (I): ----- ----- -1.571 -6.616 ----- ----- RESID 151 (L): 0.075 ----- 2.234 0.355 -1.704 -0.166 RESID 152 (D): 2.758 ----- ----- 1.729 -2.494 -0.207 RESID 154 (R): ----- ----- 0.558 -0.642 -1.629 ----- RESID 155 (Q): 1.425 ----- 1.847 -0.536 -3.127 -0.046 RESID 156 (G): 4.270 ----- -1.558 1.571 ----- 1.266 RESID 157 (P): ----- ----- -0.066 0.576 ----- ----- RESID 158 (K): 1.070 ----- -0.234 -1.627 -1.711 0.462 RESID 159 (E): 3.107 ----- -0.243 -0.902 1.002 -0.596 RESID 160 (P): ----- ----- 0.293 -0.301 -0.636 ----- RESID 161 (F): 2.581 ----- -0.316 0.184 -1.365 0.212 RESID 162 (R): -2.940 ----- -0.621 -0.061 -0.584 0.627 RESID 163 (D): 0.128 ----- 0.285 -0.020 -1.342 -0.791 RESID 164 (Y): 3.104 ----- -1.159 -1.942 -0.929 -0.168 RESID 165 (V): 1.545 ----- -0.284 -0.803 0.078 0.275 RESID 166 (D): -1.261 ----- 0.338 -0.127 -0.321 -0.341 RESID 167 (R): -0.587 ----- 0.572 0.897 -0.647 -0.104 RESID 168 (F): 3.271 ----- ----- 0.475 ----- 0.391 RESID 193 (N): ----- ----- 1.156 -0.014 -1.834 ----- RESID 194 (A): 2.670 ----- -0.751 -0.726 -2.018 -0.308 RESID 195 (N): 0.913 ----- -2.431 -0.938 -2.393 0.904 RESID 196 (P): ----- ----- 0.963 -0.031 -0.562 ----- RESID 197 (D): -1.281 ----- 0.356 0.069 -0.063 -0.998 RESID 198 (C): -2.893 ----- 0.358 1.698 -0.985 -0.730 RESID 199 (K): 1.121 ----- -0.435 0.921 -0.897 0.907 RESID 200 (T): -1.856 ----- -0.028 -0.199 -0.286 -0.107 RESID 201 (I): 2.200 ----- -0.108 1.178 0.146 -0.416 RESID 202 (L): -1.627 ----- 1.394 -0.920 -0.278 -0.164 RESID 203 (K): 1.749 ----- 1.100 0.159 -1.799 -0.054 RESID 204 (A): -0.263 ----- 1.225 1.080 -1.907 -0.294 RESID 205 (L): -1.459 ----- 0.657 1.848 -1.414 0.167 RESID 206 (G): -2.556 ----- -2.902 -0.263 ----- -1.021 RESID 207 (P): ----- ----- 0.559 -0.805 -1.090 ----- RESID 208 (G): 3.795 ----- 1.092 0.480 ----- 0.392 RESID 209 (A): -2.282 ----- 0.052 -0.284 -0.656 -0.661 RESID 210 (T): -1.708 ----- -0.351 -0.650 0.242 0.413 RESID 211 (L): -1.224 ----- -0.111 -0.824 -1.445 0.013 RESID 212 (E): -1.323 ----- 0.839 0.146 -1.031 -0.227 RESID 213 (E): 0.922 ----- 1.301 -0.289 -0.803 0.139 RESID 214 (M): 1.361 ----- -0.984 0.121 -0.445 0.009 RESID 215 (M): -2.338 ----- 1.523 0.405 -0.375 0.333 RESID 216 (T): 1.320 ----- -0.457 -0.009 -0.700 0.248 RESID 217 (A): -1.146 ----- 1.161 0.055 -0.509 -0.174 RESID 218 (C): -4.899 ----- 1.511 1.898 -0.845 -0.315 RESID 219 (Q): 0.780 ----- 0.168 0.859 -0.599 0.067 RESID 220 (G): -3.645 ----- 0.518 -0.419 ----- -0.192 DATA CS_STAT_INFO N RMS: 2.531 ppm Count: 168 Average Difference: 0.089 +/- 2.537 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.016 ppm Count: 179 Average Difference: -0.035 +/- 1.018 ppm DATA CS_STAT_INFO CA RMS: 1.139 ppm Count: 188 Average Difference: 0.334 +/- 1.092 ppm DATA CS_STAT_INFO CB RMS: 1.325 ppm Count: 164 Average Difference: 0.966 +/- 0.910 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 168 Average Difference: -0.004 +/- 0.459 ppm ############################################################################ For conformer 39: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 116.971 4.826 RESID 2 (I): C 175.076 175.076 174.691 0.385 RESID 2 (I): CA 60.065 60.065 59.737 0.328 RESID 2 (I): CB 36.922 36.922 41.005 -4.083 RESID 2 (I): H 8.833 8.833 7.947 0.886 RESID 3 (V): N 123.386 123.386 124.245 -0.859 RESID 3 (V): C 173.600 173.600 173.909 -0.309 RESID 3 (V): CA 58.889 58.889 60.858 -1.970 RESID 3 (V): CB 34.329 34.329 36.600 -2.271 RESID 3 (V): H 8.866 8.866 8.857 0.009 RESID 4 (Q): N 122.509 122.509 122.163 0.346 RESID 4 (Q): C 176.878 176.878 175.765 1.113 RESID 4 (Q): CA 54.598 54.598 54.577 0.021 RESID 4 (Q): CB 29.830 29.830 30.898 -1.067 RESID 4 (Q): H 8.295 8.295 8.571 -0.276 RESID 5 (N): N 124.919 124.919 123.333 1.586 RESID 5 (N): C 177.265 177.265 177.380 -0.115 RESID 5 (N): CA 50.735 50.735 53.427 -2.692 RESID 5 (N): CB 38.044 38.044 38.999 -0.955 RESID 5 (N): H 8.826 8.826 8.909 -0.083 RESID 6 (L): N 119.054 119.054 122.513 -3.459 RESID 6 (L): C 178.117 178.117 177.294 0.823 RESID 6 (L): CA 57.091 57.091 57.481 -0.390 RESID 6 (L): CB 40.486 40.486 41.071 -0.585 RESID 6 (L): H 8.122 8.122 8.702 -0.580 RESID 7 (Q): N 116.418 116.418 116.747 -0.329 RESID 7 (Q): C 176.219 176.219 176.429 -0.210 RESID 7 (Q): CA 55.744 55.744 55.539 0.204 RESID 7 (Q): CB 27.704 27.704 28.076 -0.372 RESID 7 (Q): H 7.508 7.508 7.888 -0.380 RESID 8 (G): N 108.195 108.195 106.810 1.385 RESID 8 (G): C 174.173 174.173 173.467 0.706 RESID 8 (G): CA 44.989 44.989 45.023 -0.034 RESID 8 (G): H 8.030 8.030 7.833 0.197 RESID 9 (Q): N 120.479 120.479 117.524 2.955 RESID 9 (Q): C 175.131 175.131 175.749 -0.618 RESID 9 (Q): CA 53.889 53.889 54.874 -0.986 RESID 9 (Q): CB 28.735 28.735 29.533 -0.798 RESID 9 (Q): H 7.856 7.856 7.847 0.009 RESID 10 (M): N 121.290 121.290 122.047 -0.757 RESID 10 (M): C 175.928 175.928 176.057 -0.129 RESID 10 (M): CA 53.759 53.759 54.105 -0.346 RESID 10 (M): CB 30.347 30.347 30.809 -0.463 RESID 10 (M): H 8.403 8.403 8.624 -0.221 RESID 11 (V): N 120.364 120.364 122.069 -1.705 RESID 11 (V): C 174.208 174.208 173.630 0.578 RESID 11 (V): CA 59.235 59.235 59.080 0.155 RESID 11 (V): CB 34.606 34.606 36.404 -1.798 RESID 11 (V): H 9.036 9.036 8.911 0.125 RESID 12 (H): N 121.877 121.877 123.320 -1.443 RESID 12 (H): CA 56.827 56.827 56.139 0.688 RESID 12 (H): CB 31.713 31.713 30.536 1.177 RESID 12 (H): H 8.642 8.642 8.670 -0.028 RESID 13 (Q): N 126.102 126.102 127.022 -0.920 RESID 13 (Q): C 173.703 173.703 174.182 -0.479 RESID 13 (Q): CA 53.626 53.626 54.214 -0.588 RESID 13 (Q): CB 31.524 31.524 30.658 0.866 RESID 13 (Q): H 7.905 7.905 8.138 -0.233 RESID 14 (A): N 125.798 125.798 128.291 -2.493 RESID 14 (A): C 178.115 178.115 178.010 0.105 RESID 14 (A): CA 51.739 51.739 52.348 -0.609 RESID 14 (A): CB 18.009 18.009 19.561 -1.552 RESID 14 (A): H 8.248 8.248 8.420 -0.172 RESID 15 (I): N 121.853 121.853 122.767 -0.914 RESID 15 (I): C 174.670 174.670 176.554 -1.884 RESID 15 (I): CA 61.604 61.604 62.054 -0.450 RESID 15 (I): CB 37.613 37.613 38.238 -0.625 RESID 15 (I): H 8.207 8.207 8.403 -0.196 RESID 16 (S): N 123.681 123.681 123.507 0.174 RESID 16 (S): C 174.298 174.298 174.355 -0.057 RESID 16 (S): CA 55.823 55.823 57.407 -1.584 RESID 16 (S): CB 63.057 63.057 63.555 -0.498 RESID 16 (S): H 8.391 8.391 8.474 -0.083 RESID 17 (P): C 178.827 178.827 178.049 0.778 RESID 17 (P): CA 65.038 65.038 65.559 -0.521 RESID 17 (P): CB 31.142 31.142 31.857 -0.715 RESID 18 (R): N 116.467 116.467 117.227 -0.760 RESID 18 (R): C 179.351 179.351 178.706 0.645 RESID 18 (R): CA 58.853 58.853 59.320 -0.467 RESID 18 (R): CB 28.926 28.926 29.325 -0.399 RESID 18 (R): H 7.914 7.914 8.597 -0.683 RESID 19 (T): N 119.838 119.838 118.477 1.361 RESID 19 (T): C 175.796 175.796 176.446 -0.650 RESID 19 (T): CA 65.919 65.919 67.156 -1.237 RESID 19 (T): CB 67.762 67.762 68.423 -0.661 RESID 19 (T): H 7.620 7.620 7.367 0.253 RESID 20 (L): N 121.383 121.383 123.008 -1.625 RESID 20 (L): C 178.591 178.591 178.447 0.144 RESID 20 (L): CA 57.802 57.802 58.608 -0.806 RESID 20 (L): CB 40.426 40.426 41.968 -1.542 RESID 20 (L): H 7.963 7.963 8.517 -0.554 RESID 21 (N): N 116.284 116.284 117.475 -1.191 RESID 21 (N): C 177.526 177.526 177.844 -0.318 RESID 21 (N): CA 55.679 55.679 55.967 -0.288 RESID 21 (N): CB 37.657 37.657 37.836 -0.178 RESID 21 (N): H 8.518 8.518 8.381 0.137 RESID 22 (A): N 122.464 122.464 123.675 -1.211 RESID 22 (A): CA 54.486 54.486 55.175 -0.688 RESID 22 (A): CB 17.409 17.409 18.182 -0.773 RESID 22 (A): H 7.686 7.686 8.018 -0.332 RESID 23 (W): C 175.906 175.906 178.195 -2.289 RESID 23 (W): CA 58.118 58.118 60.305 -2.187 RESID 24 (V): N 118.364 118.364 118.260 0.104 RESID 24 (V): C 178.306 178.306 178.136 0.170 RESID 24 (V): CA 66.121 66.121 66.136 -0.015 RESID 24 (V): CB 30.675 30.675 31.488 -0.813 RESID 24 (V): H 8.211 8.211 8.181 0.030 RESID 25 (K): N 118.058 118.058 120.718 -2.660 RESID 25 (K): C 178.704 178.704 178.900 -0.196 RESID 25 (K): CA 58.386 58.386 58.945 -0.559 RESID 25 (K): CB 30.792 30.792 31.907 -1.115 RESID 25 (K): H 7.664 7.664 7.501 0.163 RESID 26 (V): C 177.469 177.469 178.138 -0.669 RESID 26 (V): CA 65.601 65.601 66.819 -1.218 RESID 27 (V): N 120.450 120.450 119.260 1.190 RESID 27 (V): C 179.017 179.017 177.744 1.273 RESID 27 (V): CA 65.332 65.332 66.047 -0.715 RESID 27 (V): H 7.267 7.267 7.352 -0.085 RESID 28 (E): N 120.013 120.013 117.779 2.234 RESID 28 (E): C 178.548 178.548 179.337 -0.789 RESID 28 (E): CA 58.829 58.829 59.082 -0.253 RESID 28 (E): CB 28.996 28.996 29.295 -0.299 RESID 28 (E): H 8.152 8.152 7.548 0.604 RESID 29 (E): N 116.341 116.341 118.769 -2.428 RESID 29 (E): C 178.425 178.425 178.701 -0.276 RESID 29 (E): CA 58.074 58.074 58.206 -0.132 RESID 29 (E): CB 29.963 29.963 30.308 -0.345 RESID 29 (E): H 8.016 8.016 8.065 -0.049 RESID 30 (K): N 115.917 115.917 120.067 -4.150 RESID 30 (K): C 176.723 176.723 175.736 0.987 RESID 30 (K): CA 54.979 54.979 54.029 0.950 RESID 30 (K): CB 31.428 31.428 29.877 1.551 RESID 30 (K): H 8.305 8.305 8.284 0.021 RESID 31 (A): N 123.568 123.568 123.351 0.217 RESID 31 (A): C 174.002 174.002 176.710 -2.708 RESID 31 (A): CA 52.659 52.659 54.473 -1.814 RESID 31 (A): CB 16.561 16.561 18.518 -1.957 RESID 31 (A): H 7.776 7.776 7.289 0.487 RESID 32 (F): N 113.734 113.734 117.761 -4.027 RESID 32 (F): C 174.655 174.655 174.580 0.075 RESID 32 (F): CA 57.609 57.609 55.892 1.717 RESID 32 (F): CB 36.684 36.684 37.961 -1.277 RESID 32 (F): H 7.165 7.165 8.153 -0.988 RESID 33 (S): N 114.771 114.771 119.084 -4.313 RESID 33 (S): C 173.330 173.330 174.240 -0.910 RESID 33 (S): CA 56.575 56.575 57.306 -0.731 RESID 33 (S): CB 62.710 62.710 63.354 -0.644 RESID 33 (S): H 7.103 7.103 7.546 -0.443 RESID 34 (P): C 178.587 178.587 178.434 0.153 RESID 34 (P): CA 65.758 65.758 65.468 0.290 RESID 34 (P): CB 30.853 30.853 31.896 -1.043 RESID 35 (E): N 116.146 116.146 117.730 -1.584 RESID 35 (E): C 177.344 177.344 178.492 -1.148 RESID 35 (E): CA 58.325 58.325 58.962 -0.637 RESID 35 (E): CB 28.896 28.896 29.235 -0.339 RESID 35 (E): H 8.524 8.524 8.807 -0.283 RESID 36 (V): N 117.234 117.234 118.689 -1.455 RESID 36 (V): C 176.812 176.812 177.845 -1.033 RESID 36 (V): CA 64.662 64.662 66.099 -1.437 RESID 36 (V): CB 30.815 30.815 31.871 -1.056 RESID 36 (V): H 8.182 8.182 7.850 0.332 RESID 37 (I): N 119.576 119.576 120.436 -0.860 RESID 37 (I): C 175.364 175.364 174.950 0.414 RESID 37 (I): CA 67.294 67.294 67.114 0.180 RESID 37 (I): CB 34.073 34.073 35.544 -1.471 RESID 37 (I): H 7.438 7.438 7.524 -0.086 RESID 38 (P): C 180.208 180.208 179.070 1.138 RESID 38 (P): CA 64.949 64.949 66.185 -1.236 RESID 38 (P): CB 29.647 29.647 31.647 -2.000 RESID 39 (M): N 116.366 116.366 116.903 -0.537 RESID 39 (M): C 177.328 177.328 178.331 -1.003 RESID 39 (M): CA 57.774 57.774 59.814 -2.040 RESID 39 (M): CB 31.107 31.107 32.676 -1.569 RESID 39 (M): H 7.018 7.018 7.482 -0.464 RESID 40 (F): N 120.980 120.980 120.873 0.107 RESID 40 (F): C 178.739 178.739 176.761 1.978 RESID 40 (F): CA 61.458 61.458 61.444 0.014 RESID 40 (F): CB 37.615 37.615 38.953 -1.338 RESID 40 (F): H 8.748 8.748 8.858 -0.110 RESID 41 (S): N 114.837 114.837 116.437 -1.600 RESID 41 (S): C 175.784 175.784 176.551 -0.767 RESID 41 (S): CA 61.979 61.979 61.076 0.903 RESID 41 (S): H 8.327 8.327 8.101 0.226 RESID 42 (A): N 122.409 122.409 125.331 -2.922 RESID 42 (A): C 180.423 180.423 180.197 0.226 RESID 42 (A): CA 54.191 54.191 54.620 -0.429 RESID 42 (A): CB 17.418 17.418 18.555 -1.137 RESID 42 (A): H 7.703 7.703 7.582 0.121 RESID 43 (L): C 176.663 176.663 178.087 -1.424 RESID 43 (L): CA 55.701 55.701 56.913 -1.212 RESID 44 (S): N 109.630 109.630 111.992 -2.362 RESID 44 (S): C 174.789 174.789 174.447 0.342 RESID 44 (S): CA 57.060 57.060 57.045 0.015 RESID 44 (S): CB 62.801 62.801 62.589 0.212 RESID 44 (S): H 7.083 7.083 7.514 -0.431 RESID 45 (E): N 125.573 125.573 123.885 1.688 RESID 45 (E): C 178.209 178.209 177.699 0.510 RESID 45 (E): CA 57.828 57.828 57.769 0.059 RESID 45 (E): CB 28.286 28.286 29.243 -0.957 RESID 45 (E): H 7.005 7.005 7.164 -0.159 RESID 46 (G): N 115.883 115.883 112.294 3.589 RESID 46 (G): C 174.335 174.335 173.810 0.525 RESID 46 (G): CA 45.438 45.438 45.324 0.114 RESID 46 (G): H 9.218 9.218 8.481 0.737 RESID 47 (A): N 120.289 120.289 124.785 -4.496 RESID 47 (A): C 178.457 178.457 177.283 1.174 RESID 47 (A): CA 52.699 52.699 52.023 0.676 RESID 47 (A): CB 19.300 19.300 19.405 -0.105 RESID 47 (A): H 7.425 7.425 7.481 -0.056 RESID 48 (T): N 109.456 109.456 115.887 -6.431 RESID 48 (T): C 174.625 174.625 174.678 -0.053 RESID 48 (T): CA 59.497 59.497 60.274 -0.777 RESID 48 (T): CB 68.913 68.913 68.643 0.270 RESID 48 (T): H 8.714 8.714 8.000 0.714 RESID 49 (P): C 176.943 176.943 178.546 -1.603 RESID 49 (P): CA 66.751 66.751 66.324 0.427 RESID 49 (P): CB 29.736 29.736 31.674 -1.938 RESID 50 (Q): N 116.430 116.430 117.409 -0.979 RESID 50 (Q): C 178.919 178.919 177.848 1.071 RESID 50 (Q): CA 59.693 59.693 59.042 0.651 RESID 50 (Q): CB 28.084 28.084 28.026 0.058 RESID 50 (Q): H 8.343 8.343 8.520 -0.177 RESID 51 (D): N 120.777 120.777 120.635 0.142 RESID 51 (D): C 178.224 178.224 179.087 -0.863 RESID 51 (D): CA 57.243 57.243 57.345 -0.102 RESID 51 (D): CB 40.659 40.659 40.527 0.132 RESID 51 (D): H 7.911 7.911 7.730 0.181 RESID 52 (L): N 120.348 120.348 120.178 0.170 RESID 52 (L): C 178.982 178.982 179.138 -0.156 RESID 52 (L): CA 57.719 57.719 58.104 -0.385 RESID 52 (L): CB 39.370 39.370 41.791 -2.421 RESID 52 (L): H 8.047 8.047 8.388 -0.341 RESID 53 (N): N 118.184 118.184 117.248 0.936 RESID 53 (N): C 178.149 178.149 177.902 0.247 RESID 53 (N): CA 56.040 56.040 56.107 -0.067 RESID 53 (N): CB 36.716 36.716 38.072 -1.356 RESID 53 (N): H 8.598 8.598 8.381 0.217 RESID 54 (T): N 120.221 120.221 118.515 1.706 RESID 54 (T): C 177.093 177.093 176.674 0.419 RESID 54 (T): CA 66.747 66.747 66.701 0.046 RESID 54 (T): CB 67.605 67.605 68.661 -1.056 RESID 54 (T): H 8.376 8.376 8.066 0.310 RESID 55 (M): N 120.351 120.351 120.094 0.257 RESID 55 (M): C 179.471 179.471 179.367 0.104 RESID 55 (M): CA 59.922 59.922 57.994 1.928 RESID 55 (M): CB 32.091 32.091 31.922 0.169 RESID 55 (M): H 7.899 7.899 7.992 -0.093 RESID 56 (L): N 121.056 121.056 119.592 1.464 RESID 56 (L): C 178.977 178.977 179.532 -0.555 RESID 56 (L): CA 57.792 57.792 57.545 0.247 RESID 56 (L): CB 40.223 40.223 41.406 -1.183 RESID 56 (L): H 8.531 8.531 8.009 0.522 RESID 57 (N): N 116.462 116.462 118.279 -1.817 RESID 57 (N): C 177.102 177.102 178.010 -0.908 RESID 57 (N): CA 54.773 54.773 56.455 -1.682 RESID 57 (N): CB 37.592 37.592 38.760 -1.168 RESID 57 (N): H 8.376 8.376 8.613 -0.237 RESID 58 (T): N 111.759 111.759 114.885 -3.126 RESID 58 (T): C 174.958 174.958 175.737 -0.779 RESID 58 (T): CA 63.640 63.640 64.967 -1.327 RESID 58 (T): CB 69.069 69.069 69.315 -0.246 RESID 58 (T): H 7.485 7.485 7.800 -0.315 RESID 59 (V): N 120.111 120.111 115.597 4.514 RESID 59 (V): C 175.994 175.994 176.176 -0.182 RESID 59 (V): CA 62.564 62.564 59.583 2.981 RESID 59 (V): CB 30.523 30.523 30.970 -0.447 RESID 59 (V): H 7.304 7.304 7.568 -0.264 RESID 60 (G): N 113.268 113.268 111.143 2.125 RESID 60 (G): C 174.472 174.472 175.216 -0.744 RESID 60 (G): CA 44.892 44.892 47.210 -2.318 RESID 60 (G): H 8.192 8.192 7.494 0.698 RESID 61 (G): N 108.982 108.982 108.384 0.598 RESID 61 (G): C 173.931 173.931 175.361 -1.430 RESID 61 (G): CA 44.891 44.891 46.034 -1.143 RESID 61 (G): H 8.208 8.208 8.361 -0.153 RESID 62 (H): N 119.366 119.366 122.252 -2.886 RESID 62 (H): CA 55.375 55.375 55.765 -0.390 RESID 62 (H): CB 28.338 28.338 27.944 0.394 RESID 62 (H): H 8.250 8.250 7.730 0.520 RESID 63 (Q): N 120.109 120.109 124.465 -4.356 RESID 63 (Q): C 178.616 178.616 177.692 0.924 RESID 63 (Q): CA 60.120 60.120 59.002 1.118 RESID 63 (Q): CB 27.520 27.520 28.514 -0.994 RESID 63 (Q): H 8.314 8.314 7.916 0.398 RESID 64 (A): N 122.074 122.074 121.755 0.319 RESID 64 (A): C 180.645 180.645 179.123 1.522 RESID 64 (A): CA 54.781 54.781 54.917 -0.136 RESID 64 (A): CB 16.830 16.830 17.793 -0.963 RESID 64 (A): H 8.641 8.641 8.572 0.069 RESID 65 (A): N 122.037 122.037 121.697 0.340 RESID 65 (A): C 179.165 179.165 179.210 -0.045 RESID 65 (A): CA 54.300 54.300 55.029 -0.729 RESID 65 (A): CB 17.403 17.403 18.563 -1.160 RESID 65 (A): H 7.947 7.947 8.269 -0.322 RESID 66 (M): N 115.905 115.905 118.836 -2.931 RESID 66 (M): C 179.427 179.427 178.164 1.263 RESID 66 (M): CA 56.210 56.210 57.984 -1.774 RESID 66 (M): CB 29.680 29.680 32.096 -2.416 RESID 66 (M): H 8.328 8.328 8.538 -0.210 RESID 67 (Q): N 120.620 120.620 120.057 0.563 RESID 67 (Q): C 178.381 178.381 178.187 0.194 RESID 67 (Q): CA 58.494 58.494 58.561 -0.067 RESID 67 (Q): CB 26.902 26.902 27.826 -0.924 RESID 67 (Q): H 8.177 8.177 8.261 -0.084 RESID 68 (M): N 119.708 119.708 119.115 0.593 RESID 68 (M): C 179.669 179.669 178.978 0.691 RESID 68 (M): CA 58.422 58.422 57.312 1.110 RESID 68 (M): CB 31.717 31.717 31.861 -0.144 RESID 68 (M): H 7.565 7.565 7.682 -0.117 RESID 69 (L): N 123.233 123.233 120.178 3.055 RESID 69 (L): C 178.454 178.454 178.920 -0.466 RESID 69 (L): CA 58.509 58.509 58.071 0.438 RESID 69 (L): CB 40.712 40.712 41.231 -0.519 RESID 69 (L): H 8.292 8.292 8.490 -0.198 RESID 70 (K): N 119.545 119.545 120.287 -0.742 RESID 70 (K): C 178.891 178.891 178.614 0.277 RESID 70 (K): CA 59.369 59.369 60.101 -0.732 RESID 70 (K): CB 30.800 30.800 32.312 -1.512 RESID 70 (K): H 8.309 8.309 8.356 -0.047 RESID 71 (E): N 119.052 119.052 118.012 1.040 RESID 71 (E): C 179.463 179.463 179.371 0.092 RESID 71 (E): CA 59.085 59.085 59.471 -0.386 RESID 71 (E): CB 28.395 28.395 29.535 -1.140 RESID 71 (E): H 8.167 8.167 7.980 0.187 RESID 72 (T): N 117.959 117.959 117.167 0.792 RESID 72 (T): C 175.916 175.916 176.656 -0.740 RESID 72 (T): CA 66.929 66.929 66.818 0.111 RESID 72 (T): CB 68.245 68.245 68.676 -0.431 RESID 72 (T): H 7.798 7.798 7.720 0.078 RESID 73 (I): N 122.304 122.304 122.309 -0.005 RESID 73 (I): C 176.862 176.862 177.769 -0.907 RESID 73 (I): CA 65.578 65.578 65.803 -0.225 RESID 73 (I): CB 37.005 37.005 37.804 -0.799 RESID 73 (I): H 8.264 8.264 8.709 -0.445 RESID 74 (N): N 116.969 116.969 118.094 -1.125 RESID 74 (N): C 178.642 178.642 177.895 0.747 RESID 74 (N): CA 55.608 55.608 56.084 -0.476 RESID 74 (N): CB 36.993 36.993 37.807 -0.814 RESID 74 (N): H 8.168 8.168 8.622 -0.454 RESID 75 (E): N 122.119 122.119 120.750 1.369 RESID 75 (E): C 179.549 179.549 178.947 0.602 RESID 75 (E): CA 58.922 58.922 59.567 -0.645 RESID 75 (E): CB 28.408 28.408 29.682 -1.274 RESID 75 (E): H 7.917 7.917 7.931 -0.014 RESID 76 (E): N 120.864 120.864 119.437 1.427 RESID 76 (E): C 179.419 179.419 178.534 0.885 RESID 76 (E): CA 57.666 57.666 58.079 -0.413 RESID 76 (E): CB 26.090 26.090 28.134 -2.043 RESID 76 (E): H 8.093 8.093 8.133 -0.040 RESID 77 (A): N 124.313 124.313 121.482 2.831 RESID 77 (A): C 178.886 178.886 179.099 -0.213 RESID 77 (A): CA 54.409 54.409 54.992 -0.583 RESID 77 (A): CB 16.646 16.646 18.066 -1.420 RESID 77 (A): H 8.252 8.252 7.897 0.355 RESID 78 (A): N 119.677 119.677 120.718 -1.041 RESID 78 (A): C 181.363 181.363 179.792 1.571 RESID 78 (A): CA 54.216 54.216 54.727 -0.511 RESID 78 (A): CB 16.780 16.780 18.396 -1.616 RESID 78 (A): H 7.448 7.448 7.700 -0.252 RESID 79 (E): N 121.439 121.439 119.108 2.331 RESID 79 (E): C 178.435 178.435 178.315 0.120 RESID 79 (E): CA 58.108 58.108 59.756 -1.648 RESID 79 (E): CB 28.086 28.086 29.468 -1.382 RESID 79 (E): H 7.703 7.703 7.669 0.034 RESID 80 (W): N 121.542 121.542 122.009 -0.467 RESID 80 (W): C 179.638 179.638 177.762 1.876 RESID 80 (W): CA 61.332 61.332 60.432 0.900 RESID 80 (W): CB 28.839 28.839 29.761 -0.922 RESID 80 (W): H 8.403 8.403 8.705 -0.302 RESID 81 (D): N 120.032 120.032 118.270 1.762 RESID 81 (D): C 178.560 178.560 178.595 -0.035 RESID 81 (D): CA 57.136 57.136 57.239 -0.103 RESID 81 (D): CB 38.998 38.998 39.862 -0.864 RESID 81 (D): H 8.160 8.160 8.166 -0.006 RESID 82 (R): N 121.010 121.010 119.470 1.540 RESID 82 (R): C 178.218 178.218 178.258 -0.040 RESID 82 (R): CA 58.773 58.773 58.198 0.575 RESID 82 (R): CB 29.634 29.634 30.127 -0.493 RESID 82 (R): H 7.773 7.773 7.373 0.400 RESID 83 (L): N 117.073 117.073 117.372 -0.299 RESID 83 (L): C 176.303 176.303 177.176 -0.873 RESID 83 (L): CA 54.728 54.728 56.235 -1.507 RESID 83 (L): CB 41.595 41.595 42.650 -1.055 RESID 83 (L): H 7.524 7.524 7.851 -0.327 RESID 84 (H): N 117.332 117.332 114.970 2.362 RESID 84 (H): CA 52.667 52.667 52.892 -0.225 RESID 84 (H): CB 26.492 26.492 28.888 -2.396 RESID 84 (H): H 7.605 7.605 7.872 -0.267 RESID 85 (P): C 177.121 177.121 176.951 0.170 RESID 85 (P): CA 62.693 62.693 62.378 0.315 RESID 85 (P): CB 30.970 30.970 32.273 -1.303 RESID 86 (V): N 121.026 121.026 121.058 -0.032 RESID 86 (V): C 176.285 176.285 175.381 0.904 RESID 86 (V): CA 61.702 61.702 63.138 -1.436 RESID 86 (V): CB 31.980 31.980 32.193 -0.213 RESID 86 (V): H 8.128 8.128 8.305 -0.177 RESID 87 (H): N 125.331 125.331 122.942 2.389 RESID 87 (H): CA 55.413 55.413 54.970 0.443 RESID 87 (H): CB 29.192 29.192 30.165 -0.973 RESID 87 (H): H 8.764 8.764 8.296 0.468 RESID 88 (A): N 127.669 127.669 128.958 -1.289 RESID 88 (A): C 177.486 177.486 177.812 -0.326 RESID 88 (A): CA 51.838 51.838 52.529 -0.691 RESID 88 (A): CB 18.382 18.382 19.291 -0.909 RESID 88 (A): H 8.390 8.390 8.349 0.041 RESID 89 (G): N 109.329 109.329 109.240 0.089 RESID 89 (G): C 171.236 171.236 173.222 -1.986 RESID 89 (G): CA 43.948 43.948 43.899 0.049 RESID 89 (G): H 7.941 7.941 8.225 -0.284 RESID 90 (P): C 176.958 176.958 176.426 0.532 RESID 90 (P): CA 62.511 62.511 62.473 0.038 RESID 90 (P): CB 31.228 31.228 32.380 -1.152 RESID 91 (I): N 122.182 122.182 121.626 0.556 RESID 91 (I): C 175.783 175.783 176.345 -0.562 RESID 91 (I): CA 59.715 59.715 59.411 0.304 RESID 91 (I): CB 37.690 37.690 37.390 0.300 RESID 91 (I): H 8.241 8.241 8.208 0.033 RESID 92 (A): N 130.752 130.752 130.521 0.231 RESID 92 (A): C 175.049 175.049 176.931 -1.882 RESID 92 (A): CA 50.053 50.053 50.906 -0.853 RESID 92 (A): CB 17.025 17.025 18.524 -1.499 RESID 92 (A): H 8.263 8.263 8.388 -0.125 RESID 93 (P): C 178.175 178.175 177.083 1.092 RESID 93 (P): CA 63.531 63.531 64.543 -1.012 RESID 93 (P): CB 30.598 30.598 31.858 -1.260 RESID 94 (G): N 112.274 112.274 103.829 8.445 RESID 94 (G): C 174.269 174.269 173.836 0.433 RESID 94 (G): CA 44.950 44.950 44.893 0.057 RESID 94 (G): H 8.613 8.613 8.113 0.500 RESID 95 (Q): N 120.049 120.049 118.769 1.280 RESID 95 (Q): C 175.195 175.195 175.018 0.177 RESID 95 (Q): CA 54.181 54.181 54.736 -0.555 RESID 95 (Q): CB 28.964 28.964 30.960 -1.996 RESID 95 (Q): H 7.788 7.788 7.857 -0.069 RESID 96 (M): N 121.542 121.542 120.631 0.911 RESID 96 (M): C 176.075 176.075 175.491 0.584 RESID 96 (M): CA 54.302 54.302 53.623 0.679 RESID 96 (M): CB 33.487 33.487 35.088 -1.601 RESID 96 (M): H 8.414 8.414 8.393 0.021 RESID 97 (R): N 123.895 123.895 125.573 -1.678 RESID 97 (R): C 174.886 174.886 175.491 -0.605 RESID 97 (R): CA 54.851 54.851 56.384 -1.533 RESID 97 (R): CB 29.102 29.102 30.733 -1.631 RESID 97 (R): H 8.668 8.668 8.489 0.179 RESID 98 (E): N 123.454 123.454 123.730 -0.276 RESID 98 (E): C 174.698 174.698 175.386 -0.688 RESID 98 (E): CA 53.934 53.934 55.095 -1.161 RESID 98 (E): CB 28.870 28.870 29.919 -1.048 RESID 98 (E): H 8.640 8.640 8.955 -0.315 RESID 99 (P): C 177.310 177.310 176.550 0.760 RESID 99 (P): CA 62.255 62.255 62.185 0.070 RESID 100 (R): N 122.249 122.249 120.834 1.415 RESID 100 (R): C 178.541 178.541 178.500 0.041 RESID 100 (R): CA 52.791 52.791 55.659 -2.868 RESID 100 (R): CB 29.651 29.651 32.023 -2.372 RESID 100 (R): H 9.705 9.705 8.461 1.244 RESID 101 (G): N 117.171 117.171 108.848 8.323 RESID 101 (G): C 176.082 176.082 176.067 0.015 RESID 101 (G): CA 47.978 47.978 47.358 0.619 RESID 101 (G): H 11.576 11.576 9.236 2.340 RESID 102 (S): N 115.107 115.107 116.085 -0.978 RESID 102 (S): C 176.928 176.928 176.088 0.840 RESID 102 (S): CA 60.505 60.505 61.856 -1.351 RESID 102 (S): CB 61.273 61.273 62.712 -1.440 RESID 102 (S): H 9.200 9.200 8.588 0.612 RESID 103 (D): N 123.327 123.327 122.975 0.352 RESID 103 (D): C 179.792 179.792 177.990 1.802 RESID 103 (D): CA 56.436 56.436 57.121 -0.685 RESID 103 (D): CB 40.660 40.660 40.382 0.278 RESID 103 (D): H 7.313 7.313 7.391 -0.078 RESID 104 (I): N 126.089 126.089 119.016 7.073 RESID 104 (I): C 172.708 172.708 176.525 -3.817 RESID 104 (I): CA 65.268 65.268 64.013 1.255 RESID 104 (I): CB 35.733 35.733 37.441 -1.708 RESID 104 (I): H 7.376 7.376 7.445 -0.069 RESID 105 (A): N 112.574 112.574 118.229 -5.655 RESID 105 (A): C 177.245 177.245 177.289 -0.044 RESID 105 (A): CA 50.158 50.158 51.759 -1.601 RESID 105 (A): CB 17.583 17.583 19.273 -1.690 RESID 105 (A): H 6.905 6.905 7.564 -0.659 RESID 106 (G): N 102.545 102.545 106.259 -3.714 RESID 106 (G): C 173.806 173.806 175.509 -1.703 RESID 106 (G): CA 44.935 44.935 46.144 -1.209 RESID 106 (G): H 6.901 6.901 7.377 -0.476 RESID 107 (T): N 113.545 113.545 116.263 -2.718 RESID 107 (T): C 176.994 176.994 175.691 1.303 RESID 107 (T): CA 63.491 63.491 65.055 -1.564 RESID 107 (T): CB 68.163 68.163 68.998 -0.835 RESID 107 (T): H 8.167 8.167 7.926 0.241 RESID 108 (T): N 106.587 106.587 115.275 -8.688 RESID 108 (T): C 173.286 173.286 173.066 0.220 RESID 108 (T): CA 60.644 60.644 62.139 -1.495 RESID 108 (T): CB 68.841 68.841 69.550 -0.709 RESID 108 (T): H 7.078 7.078 7.628 -0.550 RESID 109 (S): N 112.545 112.545 115.642 -3.097 RESID 109 (S): C 174.072 174.072 173.500 0.572 RESID 109 (S): CA 53.759 53.759 56.516 -2.757 RESID 109 (S): CB 65.925 65.925 65.469 0.456 RESID 109 (S): H 7.063 7.063 7.703 -0.640 RESID 110 (T): N 113.000 113.000 114.319 -1.319 RESID 110 (T): C 175.876 175.876 176.457 -0.581 RESID 110 (T): CA 59.109 59.109 60.224 -1.115 RESID 110 (T): CB 70.769 70.769 70.622 0.147 RESID 110 (T): H 8.787 8.787 8.322 0.465 RESID 111 (L): N 122.955 122.955 119.503 3.452 RESID 111 (L): C 178.190 178.190 178.311 -0.121 RESID 111 (L): CA 57.509 57.509 58.066 -0.558 RESID 111 (L): CB 39.984 39.984 40.876 -0.891 RESID 111 (L): H 8.744 8.744 8.684 0.060 RESID 112 (Q): N 116.038 116.038 118.538 -2.500 RESID 112 (Q): C 179.694 179.694 178.777 0.917 RESID 112 (Q): CA 59.104 59.104 59.073 0.031 RESID 112 (Q): CB 26.831 26.831 27.913 -1.082 RESID 112 (Q): H 8.087 8.087 8.737 -0.650 RESID 113 (E): N 121.141 121.141 119.665 1.476 RESID 113 (E): C 177.739 177.739 179.033 -1.294 RESID 113 (E): CA 58.363 58.363 59.311 -0.948 RESID 113 (E): CB 28.268 28.268 29.055 -0.787 RESID 113 (E): H 7.597 7.597 7.691 -0.094 RESID 114 (Q): N 118.191 118.191 119.399 -1.208 RESID 114 (Q): C 178.242 178.242 178.668 -0.426 RESID 114 (Q): CA 59.584 59.584 59.479 0.105 RESID 114 (Q): CB 26.944 26.944 28.995 -2.051 RESID 114 (Q): H 7.939 7.939 8.199 -0.260 RESID 115 (I): N 118.450 118.450 120.048 -1.598 RESID 115 (I): C 179.560 179.560 178.155 1.405 RESID 115 (I): CA 65.128 65.128 64.966 0.162 RESID 115 (I): CB 37.374 37.374 37.716 -0.342 RESID 115 (I): H 8.568 8.568 8.673 -0.105 RESID 116 (G): N 111.333 111.333 108.231 3.102 RESID 116 (G): C 176.068 176.068 175.587 0.481 RESID 116 (G): CA 46.753 46.753 46.821 -0.068 RESID 116 (G): H 8.096 8.096 8.119 -0.023 RESID 117 (W): N 121.898 121.898 121.519 0.379 RESID 117 (W): C 178.922 178.922 178.243 0.679 RESID 117 (W): CA 61.621 61.621 59.049 2.572 RESID 117 (W): CB 26.857 26.857 29.661 -2.804 RESID 117 (W): H 8.209 8.209 7.761 0.448 RESID 118 (M): N 116.542 116.542 117.635 -1.093 RESID 118 (M): C 177.388 177.388 177.201 0.187 RESID 118 (M): CA 59.236 59.236 58.780 0.456 RESID 118 (M): CB 33.926 33.926 32.957 0.969 RESID 118 (M): H 8.444 8.444 8.314 0.130 RESID 119 (T): N 105.059 105.059 108.022 -2.963 RESID 119 (T): C 173.698 173.698 174.469 -0.771 RESID 119 (T): CA 60.733 60.733 61.597 -0.864 RESID 119 (T): CB 69.513 69.513 69.127 0.386 RESID 119 (T): H 7.846 7.846 7.801 0.045 RESID 120 (H): N 123.771 123.771 122.856 0.915 RESID 120 (H): CA 56.833 56.833 56.652 0.181 RESID 120 (H): CB 28.064 28.064 31.185 -3.121 RESID 120 (H): H 7.164 7.164 7.777 -0.613 RESID 121 (N): N 119.903 119.903 119.731 0.172 RESID 121 (N): C 172.676 172.676 173.555 -0.879 RESID 121 (N): CA 48.856 48.856 50.194 -1.338 RESID 121 (N): CB 39.097 39.097 38.227 0.870 RESID 121 (N): H 7.343 7.343 7.466 -0.123 RESID 123 (P): C 177.534 177.534 176.070 1.464 RESID 123 (P): CA 63.741 63.741 63.264 0.477 RESID 123 (P): CB 31.775 31.775 32.257 -0.482 RESID 124 (I): N 122.849 122.849 121.969 0.880 RESID 124 (I): C 176.283 176.283 174.810 1.473 RESID 124 (I): CA 58.730 58.730 57.177 1.553 RESID 124 (I): CB 37.233 37.233 37.882 -0.649 RESID 124 (I): H 8.169 8.169 8.630 -0.461 RESID 125 (P): C 176.868 176.868 177.116 -0.248 RESID 125 (P): CA 62.385 62.385 62.091 0.294 RESID 125 (P): CB 27.782 27.782 29.952 -2.170 RESID 126 (V): N 116.294 116.294 118.575 -2.281 RESID 126 (V): C 176.590 176.590 177.184 -0.594 RESID 126 (V): CA 65.363 65.363 65.734 -0.371 RESID 126 (V): CB 29.835 29.835 30.457 -0.622 RESID 126 (V): H 8.970 8.970 8.109 0.861 RESID 127 (G): N 106.447 106.447 108.830 -2.383 RESID 127 (G): C 174.703 174.703 175.760 -1.057 RESID 127 (G): CA 46.749 46.749 47.244 -0.495 RESID 127 (G): H 7.652 7.652 8.605 -0.953 RESID 128 (E): N 121.623 121.623 122.117 -0.494 RESID 128 (E): C 179.564 179.564 178.948 0.616 RESID 128 (E): CA 57.803 57.803 59.096 -1.293 RESID 128 (E): CB 28.431 28.431 29.443 -1.012 RESID 128 (E): H 7.487 7.487 7.513 -0.026 RESID 129 (I): N 121.512 121.512 120.326 1.186 RESID 129 (I): C 176.160 176.160 177.284 -1.124 RESID 129 (I): CA 64.812 64.812 64.995 -0.183 RESID 129 (I): CB 37.048 37.048 37.558 -0.510 RESID 129 (I): H 7.989 7.989 8.012 -0.023 RESID 130 (Y): N 117.173 117.173 119.432 -2.259 RESID 130 (Y): C 178.253 178.253 177.096 1.157 RESID 130 (Y): CA 55.781 55.781 59.814 -4.033 RESID 130 (Y): CB 35.821 35.821 37.794 -1.973 RESID 130 (Y): H 7.165 7.165 7.632 -0.467 RESID 131 (K): N 116.783 116.783 119.462 -2.679 RESID 131 (K): C 177.704 177.704 178.624 -0.920 RESID 131 (K): CA 59.987 59.987 59.805 0.182 RESID 131 (K): CB 31.065 31.065 32.273 -1.208 RESID 131 (K): H 7.893 7.893 7.790 0.103 RESID 132 (R): N 118.109 118.109 119.953 -1.844 RESID 132 (R): C 179.163 179.163 178.729 0.434 RESID 132 (R): CA 59.443 59.443 58.929 0.514 RESID 132 (R): CB 28.311 28.311 29.414 -1.103 RESID 132 (R): H 7.444 7.444 7.811 -0.367 RESID 133 (W): N 122.208 122.208 118.626 3.582 RESID 133 (W): C 178.412 178.412 178.890 -0.478 RESID 133 (W): CA 57.982 57.982 58.952 -0.970 RESID 133 (W): CB 28.473 28.473 28.504 -0.031 RESID 133 (W): H 7.848 7.848 7.509 0.339 RESID 134 (I): N 119.377 119.377 120.017 -0.640 RESID 134 (I): C 178.229 178.229 178.279 -0.050 RESID 134 (I): CA 64.967 64.967 65.799 -0.832 RESID 134 (I): CB 36.899 36.899 37.478 -0.579 RESID 134 (I): H 8.366 8.366 7.919 0.447 RESID 135 (I): N 121.583 121.583 120.052 1.531 RESID 135 (I): C 178.458 178.458 177.978 0.480 RESID 135 (I): CA 65.759 65.759 65.656 0.103 RESID 135 (I): CB 36.560 36.560 37.646 -1.086 RESID 135 (I): H 8.721 8.721 8.095 0.626 RESID 136 (L): N 122.910 122.910 119.818 3.092 RESID 136 (L): C 180.667 180.667 179.314 1.353 RESID 136 (L): CA 58.390 58.390 58.033 0.357 RESID 136 (L): CB 40.278 40.278 41.228 -0.950 RESID 136 (L): H 8.195 8.195 8.268 -0.073 RESID 137 (G): N 108.295 108.295 107.392 0.903 RESID 137 (G): C 175.559 175.559 176.169 -0.610 RESID 137 (G): CA 47.061 47.061 47.149 -0.088 RESID 137 (G): H 8.105 8.105 8.028 0.077 RESID 138 (L): N 123.082 123.082 122.820 0.262 RESID 138 (L): C 178.850 178.850 178.796 0.054 RESID 138 (L): CA 57.568 57.568 57.749 -0.181 RESID 138 (L): CB 40.986 40.986 41.326 -0.340 RESID 138 (L): H 9.333 9.333 8.260 1.073 RESID 139 (N): N 117.938 117.938 117.607 0.331 RESID 139 (N): C 177.742 177.742 177.520 0.222 RESID 139 (N): CA 56.583 56.583 56.352 0.231 RESID 139 (N): CB 38.574 38.574 38.274 0.300 RESID 139 (N): H 8.607 8.607 8.346 0.261 RESID 140 (K): N 119.634 119.634 120.502 -0.868 RESID 140 (K): C 178.941 178.941 179.101 -0.160 RESID 140 (K): CA 59.532 59.532 59.408 0.124 RESID 140 (K): CB 31.590 31.590 32.371 -0.781 RESID 140 (K): H 7.489 7.489 7.545 -0.056 RESID 141 (I): N 120.495 120.495 119.573 0.922 RESID 141 (I): C 178.242 178.242 177.667 0.575 RESID 141 (I): CA 64.715 64.715 65.568 -0.853 RESID 141 (I): CB 37.361 37.361 38.060 -0.699 RESID 141 (I): H 7.820 7.820 7.933 -0.113 RESID 142 (V): N 118.963 118.963 118.871 0.092 RESID 142 (V): C 178.837 178.837 178.079 0.758 RESID 142 (V): CA 65.102 65.102 65.951 -0.849 RESID 142 (V): CB 30.802 30.802 31.214 -0.412 RESID 142 (V): H 8.420 8.420 8.273 0.147 RESID 143 (R): N 118.110 118.110 119.708 -1.598 RESID 143 (R): C 177.905 177.905 178.292 -0.387 RESID 143 (R): CA 58.020 58.020 58.925 -0.905 RESID 143 (R): CB 29.103 29.103 30.393 -1.290 RESID 143 (R): H 7.513 7.513 7.983 -0.470 RESID 144 (M): N 118.063 118.063 115.938 2.125 RESID 144 (M): CA 57.002 57.002 56.146 0.856 RESID 144 (M): CB 31.937 31.937 33.182 -1.245 RESID 144 (M): H 7.708 7.708 7.652 0.056 RESID 150 (I): C 175.950 175.950 177.380 -1.430 RESID 150 (I): CA 54.937 54.937 62.653 -7.715 RESID 151 (L): N 121.739 121.739 121.788 -0.049 RESID 151 (L): C 179.081 179.081 177.422 1.659 RESID 151 (L): CA 57.887 57.887 57.536 0.351 RESID 151 (L): CB 40.276 40.276 42.113 -1.837 RESID 151 (L): H 8.088 8.088 7.957 0.131 RESID 152 (D): N 116.919 116.919 117.164 -0.245 RESID 152 (D): CA 54.733 54.733 53.681 1.052 RESID 152 (D): CB 37.577 37.577 41.582 -4.005 RESID 152 (D): H 8.280 8.280 8.025 0.255 RESID 154 (R): C 175.767 175.767 175.158 0.609 RESID 154 (R): CA 53.765 53.765 54.126 -0.361 RESID 154 (R): CB 31.828 31.828 33.142 -1.314 RESID 155 (Q): N 127.597 127.597 126.223 1.374 RESID 155 (Q): C 177.138 177.138 175.161 1.977 RESID 155 (Q): CA 55.402 55.402 55.937 -0.535 RESID 155 (Q): CB 26.369 26.369 29.407 -3.038 RESID 155 (Q): H 7.702 7.702 7.770 -0.068 RESID 156 (G): N 116.971 116.971 112.631 4.340 RESID 156 (G): C 173.487 173.487 174.993 -1.506 RESID 156 (G): CA 44.620 44.620 43.053 1.567 RESID 156 (G): H 9.766 9.766 8.486 1.280 RESID 157 (P): C 177.024 177.024 177.029 -0.005 RESID 157 (P): CA 65.236 65.236 64.707 0.529 RESID 158 (K): N 115.398 115.398 114.603 0.795 RESID 158 (K): C 175.647 175.647 175.606 0.041 RESID 158 (K): CA 53.552 53.552 55.185 -1.633 RESID 158 (K): CB 31.288 31.288 33.050 -1.762 RESID 158 (K): H 8.449 8.449 8.003 0.446 RESID 159 (E): N 126.015 126.015 121.620 4.395 RESID 159 (E): C 174.613 174.613 174.822 -0.209 RESID 159 (E): CA 53.094 53.094 53.564 -0.470 RESID 159 (E): CB 30.960 30.960 29.256 1.704 RESID 159 (E): H 6.965 6.965 7.550 -0.585 RESID 160 (P): C 177.549 177.549 177.279 0.270 RESID 160 (P): CA 62.981 62.981 63.189 -0.208 RESID 160 (P): CB 31.569 31.569 32.196 -0.626 RESID 161 (F): N 128.330 128.330 124.989 3.341 RESID 161 (F): C 176.802 176.802 176.924 -0.122 RESID 161 (F): CA 62.509 62.509 62.276 0.233 RESID 161 (F): CB 38.425 38.425 39.761 -1.336 RESID 161 (F): H 9.365 9.365 9.166 0.199 RESID 162 (R): N 115.935 115.935 117.794 -1.859 RESID 162 (R): C 177.306 177.306 177.735 -0.429 RESID 162 (R): CA 59.309 59.309 59.189 0.120 RESID 162 (R): CB 28.973 28.973 29.022 -0.049 RESID 162 (R): H 8.955 8.955 8.496 0.459 RESID 163 (D): N 119.341 119.341 120.849 -1.508 RESID 163 (D): C 178.200 178.200 178.052 0.148 RESID 163 (D): CA 56.673 56.673 56.889 -0.216 RESID 163 (D): CB 39.404 39.404 40.475 -1.071 RESID 163 (D): H 6.915 6.915 7.777 -0.862 RESID 164 (Y): N 124.517 124.517 122.092 2.425 RESID 164 (Y): C 176.010 176.010 176.887 -0.877 RESID 164 (Y): CA 59.022 59.022 61.276 -2.253 RESID 164 (Y): CB 37.334 37.334 38.048 -0.714 RESID 164 (Y): H 7.449 7.449 7.609 -0.160 RESID 165 (V): N 120.308 120.308 118.789 1.519 RESID 165 (V): C 177.809 177.809 177.568 0.241 RESID 165 (V): CA 66.119 66.119 66.743 -0.624 RESID 165 (V): CB 30.516 30.516 31.106 -0.590 RESID 165 (V): H 8.233 8.233 7.912 0.321 RESID 166 (D): N 118.556 118.556 119.053 -0.497 RESID 166 (D): C 178.967 178.967 178.274 0.693 RESID 166 (D): CA 57.397 57.397 57.517 -0.120 RESID 166 (D): CB 40.402 40.402 40.828 -0.426 RESID 166 (D): H 7.477 7.477 7.771 -0.294 RESID 167 (R): N 119.305 119.305 119.648 -0.343 RESID 167 (R): C 179.130 179.130 178.431 0.699 RESID 167 (R): CA 59.632 59.632 58.561 1.071 RESID 167 (R): CB 29.301 29.301 29.706 -0.405 RESID 167 (R): H 7.763 7.763 7.838 -0.075 RESID 168 (F): N 124.615 124.615 121.559 3.056 RESID 168 (F): CA 61.879 61.879 61.481 0.398 RESID 168 (F): H 8.964 8.964 8.519 0.445 RESID 193 (N): C 175.073 175.073 173.952 1.121 RESID 193 (N): CA 52.412 52.412 52.293 0.119 RESID 193 (N): CB 37.527 37.527 39.569 -2.042 RESID 194 (A): N 124.930 124.930 122.619 2.311 RESID 194 (A): C 175.707 175.707 176.117 -0.410 RESID 194 (A): CA 51.299 51.299 52.039 -0.740 RESID 194 (A): CB 17.885 17.885 19.587 -1.702 RESID 194 (A): H 7.170 7.170 7.430 -0.260 RESID 195 (N): N 119.594 119.594 117.772 1.822 RESID 195 (N): C 172.979 172.979 175.289 -2.310 RESID 195 (N): CA 50.967 50.967 51.736 -0.769 RESID 195 (N): CB 34.808 34.808 37.274 -2.466 RESID 195 (N): H 8.983 8.983 8.236 0.747 RESID 196 (P): C 178.957 178.957 177.762 1.195 RESID 196 (P): CA 66.313 66.313 66.107 0.206 RESID 196 (P): CB 31.188 31.188 31.776 -0.588 RESID 197 (D): N 115.874 115.874 116.077 -0.203 RESID 197 (D): C 179.114 179.114 178.197 0.917 RESID 197 (D): CA 56.882 56.882 56.708 0.174 RESID 197 (D): CB 40.320 40.320 40.165 0.155 RESID 197 (D): H 7.625 7.625 8.225 -0.600 RESID 198 (C): N 116.924 116.924 119.806 -2.882 RESID 198 (C): C 176.465 176.465 176.045 0.420 RESID 198 (C): CA 63.169 63.169 61.489 1.680 RESID 198 (C): CB 27.167 27.167 27.983 -0.816 RESID 198 (C): H 8.464 8.464 9.158 -0.694 RESID 199 (K): N 122.133 122.133 121.598 0.535 RESID 199 (K): C 178.115 178.115 178.365 -0.250 RESID 199 (K): CA 60.964 60.964 60.215 0.749 RESID 199 (K): CB 31.361 31.361 32.443 -1.082 RESID 199 (K): H 9.412 9.412 8.558 0.854 RESID 200 (T): N 113.262 113.262 112.094 1.168 RESID 200 (T): C 176.415 176.415 176.654 -0.239 RESID 200 (T): CA 66.219 66.219 65.584 0.635 RESID 200 (T): CB 68.297 68.297 68.597 -0.300 RESID 200 (T): H 7.494 7.494 7.645 -0.151 RESID 201 (I): N 122.732 122.732 121.270 1.462 RESID 201 (I): C 178.415 178.415 177.960 0.455 RESID 201 (I): CA 63.967 63.967 64.046 -0.079 RESID 201 (I): CB 37.242 37.242 37.807 -0.565 RESID 201 (I): H 6.728 6.728 7.083 -0.355 RESID 202 (L): N 119.251 119.251 120.341 -1.090 RESID 202 (L): C 180.658 180.658 178.927 1.731 RESID 202 (L): CA 57.064 57.064 57.703 -0.639 RESID 202 (L): CB 40.987 40.987 41.414 -0.427 RESID 202 (L): H 8.385 8.385 8.466 -0.081 RESID 203 (K): N 119.240 119.240 118.602 0.638 RESID 203 (K): C 178.347 178.347 177.093 1.254 RESID 203 (K): CA 58.297 58.297 57.960 0.337 RESID 203 (K): CB 30.704 30.704 32.535 -1.831 RESID 203 (K): H 8.395 8.395 8.467 -0.072 RESID 204 (A): N 120.584 120.584 121.097 -0.513 RESID 204 (A): C 178.811 178.811 177.586 1.225 RESID 204 (A): CA 52.939 52.939 51.774 1.165 RESID 204 (A): CB 17.462 17.462 19.313 -1.851 RESID 204 (A): H 7.115 7.115 7.422 -0.307 RESID 205 (L): N 118.684 118.684 120.437 -1.753 RESID 205 (L): C 178.468 178.468 177.434 1.034 RESID 205 (L): CA 55.890 55.890 54.342 1.548 RESID 205 (L): CB 41.404 41.404 42.404 -1.000 RESID 205 (L): H 7.352 7.352 7.239 0.113 RESID 206 (G): N 104.984 104.984 107.457 -2.473 RESID 206 (G): C 171.732 171.732 174.928 -3.196 RESID 206 (G): CA 43.912 43.912 44.329 -0.417 RESID 206 (G): H 7.381 7.381 8.431 -1.050 RESID 207 (P): C 178.227 178.227 177.601 0.626 RESID 207 (P): CA 63.017 63.017 63.915 -0.898 RESID 207 (P): CB 30.945 30.945 32.106 -1.161 RESID 208 (G): N 110.320 110.320 107.047 3.273 RESID 208 (G): C 174.622 174.622 173.611 1.011 RESID 208 (G): CA 44.911 44.911 44.476 0.435 RESID 208 (G): H 8.686 8.686 8.293 0.393 RESID 209 (A): N 123.707 123.707 124.490 -0.783 RESID 209 (A): C 177.737 177.737 177.216 0.521 RESID 209 (A): CA 52.003 52.003 52.430 -0.427 RESID 209 (A): CB 18.744 18.744 19.277 -0.533 RESID 209 (A): H 7.150 7.150 7.809 -0.659 RESID 210 (T): N 113.619 113.619 114.602 -0.983 RESID 210 (T): C 175.876 175.876 175.923 -0.047 RESID 210 (T): CA 60.024 60.024 61.326 -1.302 RESID 210 (T): CB 70.901 70.901 70.078 0.823 RESID 210 (T): H 8.527 8.527 7.863 0.664 RESID 211 (L): N 122.955 122.955 123.743 -0.788 RESID 211 (L): C 179.156 179.156 179.052 0.104 RESID 211 (L): CA 57.708 57.708 59.003 -1.295 RESID 211 (L): CB 40.105 40.105 41.541 -1.436 RESID 211 (L): H 8.744 8.744 8.657 0.087 RESID 212 (E): N 117.895 117.895 118.966 -1.071 RESID 212 (E): C 179.562 179.562 178.961 0.601 RESID 212 (E): CA 59.890 59.890 59.862 0.028 RESID 212 (E): CB 28.175 28.175 29.200 -1.025 RESID 212 (E): H 8.475 8.475 8.772 -0.297 RESID 213 (E): N 120.952 120.952 119.393 1.559 RESID 213 (E): C 180.145 180.145 179.119 1.026 RESID 213 (E): CA 58.972 58.972 58.970 0.002 RESID 213 (E): CB 28.702 28.702 29.116 -0.413 RESID 213 (E): H 7.697 7.697 7.591 0.106 RESID 214 (M): N 120.336 120.336 119.637 0.699 RESID 214 (M): C 177.479 177.479 178.392 -0.913 RESID 214 (M): CA 59.799 59.799 59.875 -0.076 RESID 214 (M): CB 32.189 32.189 32.577 -0.388 RESID 214 (M): H 8.425 8.425 8.408 0.017 RESID 215 (M): N 117.288 117.288 119.333 -2.045 RESID 215 (M): C 179.727 179.727 178.130 1.597 RESID 215 (M): CA 58.940 58.940 58.613 0.327 RESID 215 (M): CB 31.779 31.779 32.113 -0.334 RESID 215 (M): H 8.724 8.724 8.396 0.328 RESID 216 (T): N 117.071 117.071 115.462 1.609 RESID 216 (T): C 176.723 176.723 177.241 -0.518 RESID 216 (T): CA 66.075 66.075 66.590 -0.515 RESID 216 (T): CB 68.086 68.086 68.690 -0.604 RESID 216 (T): H 8.249 8.249 7.995 0.254 RESID 217 (A): N 123.326 123.326 124.517 -1.191 RESID 217 (A): C 179.598 179.598 178.603 0.995 RESID 217 (A): CA 54.428 54.428 54.459 -0.031 RESID 217 (A): CB 18.026 18.026 18.500 -0.474 RESID 217 (A): H 7.888 7.888 8.167 -0.279 RESID 218 (C): N 111.345 111.345 116.220 -4.875 RESID 218 (C): C 175.569 175.569 174.117 1.452 RESID 218 (C): CA 59.945 59.945 57.849 2.095 RESID 218 (C): CB 27.627 27.627 28.325 -0.698 RESID 218 (C): H 7.323 7.323 7.634 -0.311 RESID 219 (Q): N 122.489 122.489 121.694 0.795 RESID 219 (Q): C 176.515 176.515 176.332 0.183 RESID 219 (Q): CA 57.867 57.867 57.046 0.821 RESID 219 (Q): CB 27.685 27.685 28.250 -0.565 RESID 219 (Q): H 7.449 7.449 7.395 0.054 RESID 220 (G): N 109.961 109.961 113.581 -3.620 RESID 220 (G): C 174.537 174.537 174.003 0.534 RESID 220 (G): CA 44.908 44.908 45.325 -0.417 RESID 220 (G): H 8.537 8.537 8.721 -0.184 N HA C CA CB H RESID 3 (V): -0.859 ----- -0.309 -1.970 -2.271 0.009 RESID 4 (Q): 0.346 ----- 1.113 0.021 -1.067 -0.276 RESID 5 (N): 1.586 ----- -0.115 -2.692 -0.955 -0.083 RESID 6 (L): -3.459 ----- 0.823 -0.390 -0.585 -0.580 RESID 7 (Q): -0.329 ----- -0.210 0.204 -0.372 -0.380 RESID 8 (G): 1.385 ----- 0.706 -0.034 ----- 0.197 RESID 9 (Q): 2.955 ----- -0.618 -0.986 -0.798 0.009 RESID 10 (M): -0.757 ----- -0.129 -0.346 -0.463 -0.221 RESID 11 (V): -1.705 ----- 0.578 0.155 -1.798 0.125 RESID 12 (H): -1.443 ----- ----- 0.688 1.177 -0.028 RESID 13 (Q): -0.920 ----- -0.479 -0.588 0.866 -0.233 RESID 14 (A): -2.493 ----- 0.105 -0.609 -1.552 -0.172 RESID 15 (I): -0.914 ----- -1.884 -0.450 -0.625 -0.196 RESID 16 (S): 0.174 ----- -0.057 -1.584 -0.498 -0.083 RESID 17 (P): ----- ----- 0.778 -0.521 -0.715 ----- RESID 18 (R): -0.760 ----- 0.645 -0.467 -0.399 -0.683 RESID 19 (T): 1.361 ----- -0.650 -1.237 -0.661 0.253 RESID 20 (L): -1.625 ----- 0.144 -0.806 -1.542 -0.554 RESID 21 (N): -1.191 ----- -0.318 -0.288 -0.178 0.137 RESID 22 (A): -1.211 ----- ----- -0.688 -0.773 -0.332 RESID 23 (W): ----- ----- -2.289 -2.187 ----- ----- RESID 24 (V): 0.104 ----- 0.170 -0.015 -0.813 0.030 RESID 25 (K): -2.660 ----- -0.196 -0.559 -1.115 0.163 RESID 26 (V): ----- ----- -0.669 -1.218 ----- ----- RESID 27 (V): 1.190 ----- 1.273 -0.715 ----- -0.085 RESID 28 (E): 2.234 ----- -0.789 -0.253 -0.299 0.604 RESID 29 (E): -2.428 ----- -0.276 -0.132 -0.345 -0.049 RESID 30 (K): -4.150 ----- 0.987 0.950 1.551 0.021 RESID 31 (A): 0.217 ----- -2.708 -1.814 -1.957 0.487 RESID 32 (F): -4.027 ----- 0.075 1.717 -1.277 -0.988 RESID 33 (S): -4.313 ----- -0.910 -0.731 -0.644 -0.443 RESID 34 (P): ----- ----- 0.153 0.290 -1.043 ----- RESID 35 (E): -1.584 ----- -1.148 -0.637 -0.339 -0.283 RESID 36 (V): -1.455 ----- -1.033 -1.437 -1.056 0.332 RESID 37 (I): -0.860 ----- 0.414 0.180 -1.471 -0.086 RESID 38 (P): ----- ----- 1.138 -1.236 -2.000 ----- RESID 39 (M): -0.537 ----- -1.003 -2.040 -1.569 -0.464 RESID 40 (F): 0.107 ----- 1.978 0.014 -1.338 -0.110 RESID 41 (S): -1.600 ----- -0.767 0.903 ----- 0.226 RESID 42 (A): -2.922 ----- 0.226 -0.429 -1.137 0.121 RESID 43 (L): ----- ----- -1.424 -1.212 ----- ----- RESID 44 (S): -2.362 ----- 0.342 0.015 0.212 -0.431 RESID 45 (E): 1.688 ----- 0.510 0.059 -0.957 -0.159 RESID 46 (G): 3.589 ----- 0.525 0.114 ----- 0.737 RESID 47 (A): -4.496 ----- 1.174 0.676 -0.105 -0.056 RESID 48 (T): -6.431 ----- -0.053 -0.777 0.270 0.714 RESID 49 (P): ----- ----- -1.603 0.427 -1.938 ----- RESID 50 (Q): -0.979 ----- 1.071 0.651 0.058 -0.177 RESID 51 (D): 0.142 ----- -0.863 -0.102 0.132 0.181 RESID 52 (L): 0.170 ----- -0.156 -0.385 -2.421 -0.341 RESID 53 (N): 0.936 ----- 0.247 -0.067 -1.356 0.217 RESID 54 (T): 1.706 ----- 0.419 0.046 -1.056 0.310 RESID 55 (M): 0.257 ----- 0.104 1.928 0.169 -0.093 RESID 56 (L): 1.464 ----- -0.555 0.247 -1.183 0.522 RESID 57 (N): -1.817 ----- -0.908 -1.682 -1.168 -0.237 RESID 58 (T): -3.126 ----- -0.779 -1.327 -0.246 -0.315 RESID 59 (V): 4.514 ----- -0.182 2.981 -0.447 -0.264 RESID 60 (G): 2.125 ----- -0.744 -2.318 ----- 0.698 RESID 61 (G): 0.598 ----- -1.430 -1.143 ----- -0.153 RESID 62 (H): -2.886 ----- ----- -0.390 0.394 0.520 RESID 63 (Q): -4.356 ----- 0.924 1.118 -0.994 0.398 RESID 64 (A): 0.319 ----- 1.522 -0.136 -0.963 0.069 RESID 65 (A): 0.340 ----- -0.045 -0.729 -1.160 -0.322 RESID 66 (M): -2.931 ----- 1.263 -1.774 -2.416 -0.210 RESID 67 (Q): 0.563 ----- 0.194 -0.067 -0.924 -0.084 RESID 68 (M): 0.593 ----- 0.691 1.110 -0.144 -0.117 RESID 69 (L): 3.055 ----- -0.466 0.438 -0.519 -0.198 RESID 70 (K): -0.742 ----- 0.277 -0.732 -1.512 -0.047 RESID 71 (E): 1.040 ----- 0.092 -0.386 -1.140 0.187 RESID 72 (T): 0.792 ----- -0.740 0.111 -0.431 0.078 RESID 73 (I): -0.005 ----- -0.907 -0.225 -0.799 -0.445 RESID 74 (N): -1.125 ----- 0.747 -0.476 -0.814 -0.454 RESID 75 (E): 1.369 ----- 0.602 -0.645 -1.274 -0.014 RESID 76 (E): 1.427 ----- 0.885 -0.413 -2.043 -0.040 RESID 77 (A): 2.831 ----- -0.213 -0.583 -1.420 0.355 RESID 78 (A): -1.041 ----- 1.571 -0.511 -1.616 -0.252 RESID 79 (E): 2.331 ----- 0.120 -1.648 -1.382 0.034 RESID 80 (W): -0.467 ----- 1.876 0.900 -0.922 -0.302 RESID 81 (D): 1.762 ----- -0.035 -0.103 -0.864 -0.006 RESID 82 (R): 1.540 ----- -0.040 0.575 -0.493 0.400 RESID 83 (L): -0.299 ----- -0.873 -1.507 -1.055 -0.327 RESID 84 (H): 2.362 ----- ----- -0.225 -2.396 -0.267 RESID 85 (P): ----- ----- 0.170 0.315 -1.303 ----- RESID 86 (V): -0.032 ----- 0.904 -1.436 -0.213 -0.177 RESID 87 (H): 2.389 ----- ----- 0.443 -0.973 0.468 RESID 88 (A): -1.289 ----- -0.326 -0.691 -0.909 0.041 RESID 89 (G): 0.089 ----- -1.986 0.049 ----- -0.284 RESID 90 (P): ----- ----- 0.532 0.038 -1.152 ----- RESID 91 (I): 0.556 ----- -0.562 0.304 0.300 0.033 RESID 92 (A): 0.231 ----- -1.882 -0.853 -1.499 -0.125 RESID 93 (P): ----- ----- 1.092 -1.012 -1.260 ----- RESID 94 (G): 8.445 ----- 0.433 0.057 ----- 0.500 RESID 95 (Q): 1.280 ----- 0.177 -0.555 -1.996 -0.069 RESID 96 (M): 0.911 ----- 0.584 0.679 -1.601 0.021 RESID 97 (R): -1.678 ----- -0.605 -1.533 -1.631 0.179 RESID 98 (E): -0.276 ----- -0.688 -1.161 -1.048 -0.315 RESID 99 (P): ----- ----- 0.760 0.070 ----- ----- RESID 100 (R): 1.415 ----- 0.041 -2.868 -2.372 1.244 RESID 101 (G): 8.323 ----- 0.015 0.619 ----- 2.340 RESID 102 (S): -0.978 ----- 0.840 -1.351 -1.440 0.612 RESID 103 (D): 0.352 ----- 1.802 -0.685 0.278 -0.078 RESID 104 (I): 7.073 ----- -3.817 1.255 -1.708 -0.069 RESID 105 (A): -5.655 ----- -0.044 -1.601 -1.690 -0.659 RESID 106 (G): -3.714 ----- -1.703 -1.209 ----- -0.476 RESID 107 (T): -2.718 ----- 1.303 -1.564 -0.835 0.241 RESID 108 (T): -8.688 ----- 0.220 -1.495 -0.709 -0.550 RESID 109 (S): -3.097 ----- 0.572 -2.757 0.456 -0.640 RESID 110 (T): -1.319 ----- -0.581 -1.115 0.147 0.465 RESID 111 (L): 3.452 ----- -0.121 -0.558 -0.891 0.060 RESID 112 (Q): -2.500 ----- 0.917 0.031 -1.082 -0.650 RESID 113 (E): 1.476 ----- -1.294 -0.948 -0.787 -0.094 RESID 114 (Q): -1.208 ----- -0.426 0.105 -2.051 -0.260 RESID 115 (I): -1.598 ----- 1.405 0.162 -0.342 -0.105 RESID 116 (G): 3.102 ----- 0.481 -0.068 ----- -0.023 RESID 117 (W): 0.379 ----- 0.679 2.572 -2.804 0.448 RESID 118 (M): -1.093 ----- 0.187 0.456 0.969 0.130 RESID 119 (T): -2.963 ----- -0.771 -0.864 0.386 0.045 RESID 120 (H): 0.915 ----- ----- 0.181 -3.121 -0.613 RESID 121 (N): 0.172 ----- -0.879 -1.338 0.870 -0.123 RESID 123 (P): ----- ----- 1.464 0.477 -0.482 ----- RESID 124 (I): 0.880 ----- 1.473 1.553 -0.649 -0.461 RESID 125 (P): ----- ----- -0.248 0.294 -2.170 ----- RESID 126 (V): -2.281 ----- -0.594 -0.371 -0.622 0.861 RESID 127 (G): -2.383 ----- -1.057 -0.495 ----- -0.953 RESID 128 (E): -0.494 ----- 0.616 -1.293 -1.012 -0.026 RESID 129 (I): 1.186 ----- -1.124 -0.183 -0.510 -0.023 RESID 130 (Y): -2.259 ----- 1.157 -4.033 -1.973 -0.467 RESID 131 (K): -2.679 ----- -0.920 0.182 -1.208 0.103 RESID 132 (R): -1.844 ----- 0.434 0.514 -1.103 -0.367 RESID 133 (W): 3.582 ----- -0.478 -0.970 -0.031 0.339 RESID 134 (I): -0.640 ----- -0.050 -0.832 -0.579 0.447 RESID 135 (I): 1.531 ----- 0.480 0.103 -1.086 0.626 RESID 136 (L): 3.092 ----- 1.353 0.357 -0.950 -0.073 RESID 137 (G): 0.903 ----- -0.610 -0.088 ----- 0.077 RESID 138 (L): 0.262 ----- 0.054 -0.181 -0.340 1.073 RESID 139 (N): 0.331 ----- 0.222 0.231 0.300 0.261 RESID 140 (K): -0.868 ----- -0.160 0.124 -0.781 -0.056 RESID 141 (I): 0.922 ----- 0.575 -0.853 -0.699 -0.113 RESID 142 (V): 0.092 ----- 0.758 -0.849 -0.412 0.147 RESID 143 (R): -1.598 ----- -0.387 -0.905 -1.290 -0.470 RESID 144 (M): 2.125 ----- ----- 0.856 -1.245 0.056 RESID 150 (I): ----- ----- -1.430 -7.715 ----- ----- RESID 151 (L): -0.049 ----- 1.659 0.351 -1.837 0.131 RESID 152 (D): -0.245 ----- ----- 1.052 -4.005 0.255 RESID 154 (R): ----- ----- 0.609 -0.361 -1.314 ----- RESID 155 (Q): 1.374 ----- 1.977 -0.535 -3.038 -0.068 RESID 156 (G): 4.340 ----- -1.506 1.567 ----- 1.280 RESID 157 (P): ----- ----- -0.005 0.529 ----- ----- RESID 158 (K): 0.795 ----- 0.041 -1.633 -1.762 0.446 RESID 159 (E): 4.395 ----- -0.209 -0.470 1.704 -0.585 RESID 160 (P): ----- ----- 0.270 -0.208 -0.626 ----- RESID 161 (F): 3.341 ----- -0.122 0.233 -1.336 0.199 RESID 162 (R): -1.859 ----- -0.429 0.120 -0.049 0.459 RESID 163 (D): -1.508 ----- 0.148 -0.216 -1.071 -0.862 RESID 164 (Y): 2.425 ----- -0.877 -2.253 -0.714 -0.160 RESID 165 (V): 1.519 ----- 0.241 -0.624 -0.590 0.321 RESID 166 (D): -0.497 ----- 0.693 -0.120 -0.426 -0.294 RESID 167 (R): -0.343 ----- 0.699 1.071 -0.405 -0.075 RESID 168 (F): 3.056 ----- ----- 0.398 ----- 0.445 RESID 193 (N): ----- ----- 1.121 0.119 -2.042 ----- RESID 194 (A): 2.311 ----- -0.410 -0.740 -1.702 -0.260 RESID 195 (N): 1.822 ----- -2.310 -0.769 -2.466 0.747 RESID 196 (P): ----- ----- 1.195 0.206 -0.588 ----- RESID 197 (D): -0.203 ----- 0.917 0.174 0.155 -0.600 RESID 198 (C): -2.882 ----- 0.420 1.680 -0.816 -0.694 RESID 199 (K): 0.535 ----- -0.250 0.749 -1.082 0.854 RESID 200 (T): 1.168 ----- -0.239 0.635 -0.300 -0.151 RESID 201 (I): 1.462 ----- 0.455 -0.079 -0.565 -0.355 RESID 202 (L): -1.090 ----- 1.731 -0.639 -0.427 -0.081 RESID 203 (K): 0.638 ----- 1.254 0.337 -1.831 -0.072 RESID 204 (A): -0.513 ----- 1.225 1.165 -1.851 -0.307 RESID 205 (L): -1.753 ----- 1.034 1.548 -1.000 0.113 RESID 206 (G): -2.473 ----- -3.196 -0.417 ----- -1.050 RESID 207 (P): ----- ----- 0.626 -0.898 -1.161 ----- RESID 208 (G): 3.273 ----- 1.011 0.435 ----- 0.393 RESID 209 (A): -0.783 ----- 0.521 -0.427 -0.533 -0.659 RESID 210 (T): -0.983 ----- -0.047 -1.302 0.823 0.664 RESID 211 (L): -0.788 ----- 0.104 -1.295 -1.436 0.087 RESID 212 (E): -1.071 ----- 0.601 0.028 -1.025 -0.297 RESID 213 (E): 1.559 ----- 1.026 0.002 -0.413 0.106 RESID 214 (M): 0.699 ----- -0.913 -0.076 -0.388 0.017 RESID 215 (M): -2.045 ----- 1.597 0.327 -0.334 0.328 RESID 216 (T): 1.609 ----- -0.518 -0.515 -0.604 0.254 RESID 217 (A): -1.191 ----- 0.995 -0.031 -0.474 -0.279 RESID 218 (C): -4.875 ----- 1.452 2.095 -0.698 -0.311 RESID 219 (Q): 0.795 ----- 0.183 0.821 -0.565 0.054 RESID 220 (G): -3.620 ----- 0.534 -0.417 ----- -0.184 DATA CS_STAT_INFO N RMS: 2.430 ppm Count: 168 Average Difference: 0.079 +/- 2.436 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.978 ppm Count: 179 Average Difference: -0.059 +/- 0.979 ppm DATA CS_STAT_INFO CA RMS: 1.166 ppm Count: 188 Average Difference: 0.322 +/- 1.123 ppm DATA CS_STAT_INFO CB RMS: 1.279 ppm Count: 164 Average Difference: 0.919 +/- 0.893 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 168 Average Difference: 0.002 +/- 0.446 ppm ############################################################################ For conformer 40: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 118.271 3.526 RESID 2 (I): C 175.076 175.076 174.371 0.705 RESID 2 (I): CA 60.065 60.065 58.573 1.492 RESID 2 (I): CB 36.922 36.922 39.863 -2.941 RESID 2 (I): H 8.833 8.833 8.087 0.746 RESID 3 (V): N 123.386 123.386 124.063 -0.677 RESID 3 (V): C 173.600 173.600 174.002 -0.402 RESID 3 (V): CA 58.889 58.889 60.265 -1.376 RESID 3 (V): CB 34.329 34.329 36.298 -1.970 RESID 3 (V): H 8.866 8.866 8.970 -0.104 RESID 4 (Q): N 122.509 122.509 122.058 0.451 RESID 4 (Q): C 176.878 176.878 176.154 0.724 RESID 4 (Q): CA 54.598 54.598 54.480 0.118 RESID 4 (Q): CB 29.830 29.830 30.500 -0.670 RESID 4 (Q): H 8.295 8.295 8.489 -0.194 RESID 5 (N): N 124.919 124.919 123.123 1.796 RESID 5 (N): C 177.265 177.265 177.306 -0.041 RESID 5 (N): CA 50.735 50.735 53.438 -2.703 RESID 5 (N): CB 38.044 38.044 38.931 -0.887 RESID 5 (N): H 8.826 8.826 8.921 -0.095 RESID 6 (L): N 119.054 119.054 122.977 -3.923 RESID 6 (L): C 178.117 178.117 177.085 1.032 RESID 6 (L): CA 57.091 57.091 57.447 -0.356 RESID 6 (L): CB 40.486 40.486 41.507 -1.021 RESID 6 (L): H 8.122 8.122 8.664 -0.542 RESID 7 (Q): N 116.418 116.418 117.021 -0.603 RESID 7 (Q): C 176.219 176.219 176.196 0.023 RESID 7 (Q): CA 55.744 55.744 55.641 0.103 RESID 7 (Q): CB 27.704 27.704 28.349 -0.645 RESID 7 (Q): H 7.508 7.508 7.923 -0.415 RESID 8 (G): N 108.195 108.195 106.087 2.108 RESID 8 (G): C 174.173 174.173 173.618 0.555 RESID 8 (G): CA 44.989 44.989 44.941 0.048 RESID 8 (G): H 8.030 8.030 7.692 0.338 RESID 9 (Q): N 120.479 120.479 119.570 0.909 RESID 9 (Q): C 175.131 175.131 175.364 -0.233 RESID 9 (Q): CA 53.889 53.889 55.315 -1.426 RESID 9 (Q): CB 28.735 28.735 29.617 -0.882 RESID 9 (Q): H 7.856 7.856 8.015 -0.159 RESID 10 (M): N 121.290 121.290 124.220 -2.930 RESID 10 (M): C 175.928 175.928 175.689 0.239 RESID 10 (M): CA 53.759 53.759 55.312 -1.553 RESID 10 (M): CB 30.347 30.347 31.653 -1.306 RESID 10 (M): H 8.403 8.403 8.528 -0.125 RESID 11 (V): N 120.364 120.364 121.445 -1.081 RESID 11 (V): C 174.208 174.208 173.740 0.468 RESID 11 (V): CA 59.235 59.235 58.547 0.688 RESID 11 (V): CB 34.606 34.606 36.632 -2.026 RESID 11 (V): H 9.036 9.036 8.759 0.277 RESID 12 (H): N 121.877 121.877 123.506 -1.629 RESID 12 (H): CA 56.827 56.827 56.436 0.391 RESID 12 (H): CB 31.713 31.713 30.669 1.044 RESID 12 (H): H 8.642 8.642 8.695 -0.053 RESID 13 (Q): N 126.102 126.102 126.739 -0.637 RESID 13 (Q): C 173.703 173.703 174.364 -0.661 RESID 13 (Q): CA 53.626 53.626 54.360 -0.734 RESID 13 (Q): CB 31.524 31.524 30.879 0.645 RESID 13 (Q): H 7.905 7.905 7.972 -0.067 RESID 14 (A): N 125.798 125.798 126.275 -0.477 RESID 14 (A): C 178.115 178.115 177.865 0.250 RESID 14 (A): CA 51.739 51.739 52.262 -0.523 RESID 14 (A): CB 18.009 18.009 19.608 -1.599 RESID 14 (A): H 8.248 8.248 8.404 -0.156 RESID 15 (I): N 121.853 121.853 122.425 -0.572 RESID 15 (I): C 174.670 174.670 176.804 -2.134 RESID 15 (I): CA 61.604 61.604 61.088 0.516 RESID 15 (I): CB 37.613 37.613 37.355 0.258 RESID 15 (I): H 8.207 8.207 8.518 -0.311 RESID 16 (S): N 123.681 123.681 123.452 0.229 RESID 16 (S): C 174.298 174.298 174.191 0.107 RESID 16 (S): CA 55.823 55.823 57.377 -1.554 RESID 16 (S): CB 63.057 63.057 63.655 -0.598 RESID 16 (S): H 8.391 8.391 8.441 -0.050 RESID 17 (P): C 178.827 178.827 178.323 0.504 RESID 17 (P): CA 65.038 65.038 65.441 -0.402 RESID 17 (P): CB 31.142 31.142 31.869 -0.727 RESID 18 (R): N 116.467 116.467 117.244 -0.777 RESID 18 (R): C 179.351 179.351 178.616 0.735 RESID 18 (R): CA 58.853 58.853 59.846 -0.993 RESID 18 (R): CB 28.926 28.926 29.879 -0.953 RESID 18 (R): H 7.914 7.914 8.643 -0.729 RESID 19 (T): N 119.838 119.838 118.502 1.336 RESID 19 (T): C 175.796 175.796 176.469 -0.673 RESID 19 (T): CA 65.919 65.919 66.559 -0.640 RESID 19 (T): CB 67.762 67.762 68.628 -0.866 RESID 19 (T): H 7.620 7.620 7.338 0.282 RESID 20 (L): N 121.383 121.383 122.850 -1.467 RESID 20 (L): C 178.591 178.591 178.405 0.186 RESID 20 (L): CA 57.802 57.802 58.285 -0.483 RESID 20 (L): CB 40.426 40.426 41.875 -1.449 RESID 20 (L): H 7.963 7.963 8.492 -0.529 RESID 21 (N): N 116.284 116.284 117.647 -1.363 RESID 21 (N): C 177.526 177.526 177.645 -0.119 RESID 21 (N): CA 55.679 55.679 55.937 -0.258 RESID 21 (N): CB 37.657 37.657 38.148 -0.491 RESID 21 (N): H 8.518 8.518 8.344 0.174 RESID 22 (A): N 122.464 122.464 123.411 -0.947 RESID 22 (A): CA 54.486 54.486 55.191 -0.705 RESID 22 (A): CB 17.409 17.409 18.139 -0.730 RESID 22 (A): H 7.686 7.686 7.952 -0.266 RESID 23 (W): C 175.906 175.906 178.089 -2.183 RESID 23 (W): CA 58.118 58.118 60.008 -1.890 RESID 24 (V): N 118.364 118.364 119.498 -1.134 RESID 24 (V): C 178.306 178.306 177.469 0.837 RESID 24 (V): CA 66.121 66.121 65.787 0.334 RESID 24 (V): CB 30.675 30.675 31.799 -1.124 RESID 24 (V): H 8.211 8.211 8.200 0.011 RESID 25 (K): N 118.058 118.058 120.494 -2.436 RESID 25 (K): C 178.704 178.704 178.494 0.210 RESID 25 (K): CA 58.386 58.386 58.319 0.067 RESID 25 (K): CB 30.792 30.792 31.760 -0.968 RESID 25 (K): H 7.664 7.664 7.537 0.127 RESID 26 (V): C 177.469 177.469 177.943 -0.474 RESID 26 (V): CA 65.601 65.601 66.844 -1.243 RESID 27 (V): N 120.450 120.450 119.086 1.364 RESID 27 (V): C 179.017 179.017 177.763 1.254 RESID 27 (V): CA 65.332 65.332 66.256 -0.924 RESID 27 (V): H 7.267 7.267 7.352 -0.085 RESID 28 (E): N 120.013 120.013 119.025 0.988 RESID 28 (E): C 178.548 178.548 179.132 -0.584 RESID 28 (E): CA 58.829 58.829 59.262 -0.433 RESID 28 (E): CB 28.996 28.996 29.643 -0.647 RESID 28 (E): H 8.152 8.152 7.571 0.581 RESID 29 (E): N 116.341 116.341 117.752 -1.411 RESID 29 (E): C 178.425 178.425 178.603 -0.178 RESID 29 (E): CA 58.074 58.074 57.743 0.331 RESID 29 (E): CB 29.963 29.963 30.267 -0.304 RESID 29 (E): H 8.016 8.016 8.060 -0.044 RESID 30 (K): N 115.917 115.917 119.535 -3.618 RESID 30 (K): C 176.723 176.723 175.691 1.032 RESID 30 (K): CA 54.979 54.979 53.983 0.996 RESID 30 (K): CB 31.428 31.428 30.120 1.308 RESID 30 (K): H 8.305 8.305 8.298 0.007 RESID 31 (A): N 123.568 123.568 123.250 0.318 RESID 31 (A): C 174.002 174.002 176.612 -2.610 RESID 31 (A): CA 52.659 52.659 54.478 -1.819 RESID 31 (A): CB 16.561 16.561 18.534 -1.973 RESID 31 (A): H 7.776 7.776 7.274 0.502 RESID 32 (F): N 113.734 113.734 117.083 -3.349 RESID 32 (F): C 174.655 174.655 174.557 0.098 RESID 32 (F): CA 57.609 57.609 55.907 1.702 RESID 32 (F): CB 36.684 36.684 38.108 -1.424 RESID 32 (F): H 7.165 7.165 8.109 -0.944 RESID 33 (S): N 114.771 114.771 117.928 -3.157 RESID 33 (S): C 173.330 173.330 174.743 -1.413 RESID 33 (S): CA 56.575 56.575 55.578 0.997 RESID 33 (S): CB 62.710 62.710 64.091 -1.381 RESID 33 (S): H 7.103 7.103 7.539 -0.436 RESID 34 (P): C 178.587 178.587 178.055 0.532 RESID 34 (P): CA 65.758 65.758 65.195 0.563 RESID 34 (P): CB 30.853 30.853 31.701 -0.848 RESID 35 (E): N 116.146 116.146 117.729 -1.583 RESID 35 (E): C 177.344 177.344 178.665 -1.321 RESID 35 (E): CA 58.325 58.325 58.732 -0.407 RESID 35 (E): CB 28.896 28.896 28.976 -0.080 RESID 35 (E): H 8.524 8.524 7.822 0.702 RESID 36 (V): N 117.234 117.234 119.916 -2.682 RESID 36 (V): C 176.812 176.812 177.734 -0.922 RESID 36 (V): CA 64.662 64.662 66.114 -1.452 RESID 36 (V): CB 30.815 30.815 31.702 -0.887 RESID 36 (V): H 8.182 8.182 7.955 0.227 RESID 37 (I): N 119.576 119.576 120.442 -0.866 RESID 37 (I): C 175.364 175.364 174.962 0.402 RESID 37 (I): CA 67.294 67.294 67.110 0.184 RESID 37 (I): CB 34.073 34.073 35.546 -1.473 RESID 37 (I): H 7.438 7.438 7.526 -0.088 RESID 38 (P): C 180.208 180.208 178.913 1.295 RESID 38 (P): CA 64.949 64.949 66.018 -1.069 RESID 38 (P): CB 29.647 29.647 31.381 -1.734 RESID 39 (M): N 116.366 116.366 116.927 -0.561 RESID 39 (M): C 177.328 177.328 178.536 -1.208 RESID 39 (M): CA 57.774 57.774 57.467 0.307 RESID 39 (M): CB 31.107 31.107 31.721 -0.614 RESID 39 (M): H 7.018 7.018 7.578 -0.560 RESID 40 (F): N 120.980 120.980 121.221 -0.241 RESID 40 (F): C 178.739 178.739 177.606 1.133 RESID 40 (F): CA 61.458 61.458 61.486 -0.028 RESID 40 (F): CB 37.615 37.615 38.802 -1.187 RESID 40 (F): H 8.748 8.748 9.022 -0.274 RESID 41 (S): N 114.837 114.837 114.964 -0.127 RESID 41 (S): C 175.784 175.784 176.184 -0.400 RESID 41 (S): CA 61.979 61.979 61.398 0.581 RESID 41 (S): H 8.327 8.327 8.088 0.239 RESID 42 (A): N 122.409 122.409 123.686 -1.277 RESID 42 (A): C 180.423 180.423 180.393 0.030 RESID 42 (A): CA 54.191 54.191 54.673 -0.482 RESID 42 (A): CB 17.418 17.418 18.706 -1.288 RESID 42 (A): H 7.703 7.703 7.502 0.201 RESID 43 (L): C 176.663 176.663 178.216 -1.553 RESID 43 (L): CA 55.701 55.701 56.857 -1.156 RESID 44 (S): N 109.630 109.630 112.177 -2.547 RESID 44 (S): C 174.789 174.789 173.365 1.424 RESID 44 (S): CA 57.060 57.060 57.280 -0.220 RESID 44 (S): CB 62.801 62.801 62.280 0.521 RESID 44 (S): H 7.083 7.083 7.512 -0.429 RESID 45 (E): N 125.573 125.573 122.623 2.950 RESID 45 (E): C 178.209 178.209 177.775 0.434 RESID 45 (E): CA 57.828 57.828 57.707 0.121 RESID 45 (E): CB 28.286 28.286 29.605 -1.319 RESID 45 (E): H 7.005 7.005 7.155 -0.150 RESID 46 (G): N 115.883 115.883 112.239 3.644 RESID 46 (G): C 174.335 174.335 173.731 0.604 RESID 46 (G): CA 45.438 45.438 45.254 0.184 RESID 46 (G): H 9.218 9.218 8.560 0.658 RESID 47 (A): N 120.289 120.289 124.794 -4.505 RESID 47 (A): C 178.457 178.457 177.211 1.246 RESID 47 (A): CA 52.699 52.699 52.051 0.648 RESID 47 (A): CB 19.300 19.300 19.453 -0.152 RESID 47 (A): H 7.425 7.425 7.486 -0.061 RESID 48 (T): N 109.456 109.456 116.011 -6.555 RESID 48 (T): C 174.625 174.625 174.754 -0.129 RESID 48 (T): CA 59.497 59.497 60.227 -0.730 RESID 48 (T): CB 68.913 68.913 68.512 0.401 RESID 48 (T): H 8.714 8.714 8.046 0.668 RESID 49 (P): C 176.943 176.943 178.486 -1.543 RESID 49 (P): CA 66.751 66.751 66.329 0.422 RESID 49 (P): CB 29.736 29.736 31.684 -1.948 RESID 50 (Q): N 116.430 116.430 117.330 -0.900 RESID 50 (Q): C 178.919 178.919 177.857 1.062 RESID 50 (Q): CA 59.693 59.693 58.985 0.708 RESID 50 (Q): CB 28.084 28.084 27.972 0.112 RESID 50 (Q): H 8.343 8.343 8.393 -0.050 RESID 51 (D): N 120.777 120.777 120.586 0.191 RESID 51 (D): C 178.224 178.224 179.081 -0.857 RESID 51 (D): CA 57.243 57.243 57.366 -0.123 RESID 51 (D): CB 40.659 40.659 40.535 0.124 RESID 51 (D): H 7.911 7.911 7.712 0.199 RESID 52 (L): N 120.348 120.348 119.027 1.321 RESID 52 (L): C 178.982 178.982 178.815 0.167 RESID 52 (L): CA 57.719 57.719 58.219 -0.500 RESID 52 (L): CB 39.370 39.370 41.806 -2.436 RESID 52 (L): H 8.047 8.047 8.367 -0.320 RESID 53 (N): N 118.184 118.184 117.343 0.841 RESID 53 (N): C 178.149 178.149 177.482 0.667 RESID 53 (N): CA 56.040 56.040 55.875 0.165 RESID 53 (N): CB 36.716 36.716 37.344 -0.628 RESID 53 (N): H 8.598 8.598 8.453 0.145 RESID 54 (T): N 120.221 120.221 118.418 1.803 RESID 54 (T): C 177.093 177.093 176.802 0.291 RESID 54 (T): CA 66.747 66.747 66.821 -0.074 RESID 54 (T): CB 67.605 67.605 68.631 -1.026 RESID 54 (T): H 8.376 8.376 8.008 0.368 RESID 55 (M): N 120.351 120.351 119.513 0.838 RESID 55 (M): C 179.471 179.471 178.643 0.828 RESID 55 (M): CA 59.922 59.922 57.222 2.700 RESID 55 (M): CB 32.091 32.091 31.517 0.574 RESID 55 (M): H 7.899 7.899 7.998 -0.099 RESID 56 (L): N 121.056 121.056 120.264 0.792 RESID 56 (L): C 178.977 178.977 179.586 -0.609 RESID 56 (L): CA 57.792 57.792 57.807 -0.015 RESID 56 (L): CB 40.223 40.223 41.306 -1.083 RESID 56 (L): H 8.531 8.531 8.056 0.475 RESID 57 (N): N 116.462 116.462 118.237 -1.775 RESID 57 (N): C 177.102 177.102 178.114 -1.012 RESID 57 (N): CA 54.773 54.773 56.430 -1.657 RESID 57 (N): CB 37.592 37.592 38.600 -1.008 RESID 57 (N): H 8.376 8.376 8.607 -0.231 RESID 58 (T): N 111.759 111.759 115.935 -4.176 RESID 58 (T): C 174.958 174.958 175.530 -0.572 RESID 58 (T): CA 63.640 63.640 65.424 -1.784 RESID 58 (T): CB 69.069 69.069 69.425 -0.356 RESID 58 (T): H 7.485 7.485 7.781 -0.296 RESID 59 (V): N 120.111 120.111 116.122 3.989 RESID 59 (V): C 175.994 175.994 176.123 -0.129 RESID 59 (V): CA 62.564 62.564 59.738 2.826 RESID 59 (V): CB 30.523 30.523 30.772 -0.249 RESID 59 (V): H 7.304 7.304 7.550 -0.246 RESID 60 (G): N 113.268 113.268 111.075 2.193 RESID 60 (G): C 174.472 174.472 175.216 -0.744 RESID 60 (G): CA 44.892 44.892 47.155 -2.263 RESID 60 (G): H 8.192 8.192 7.458 0.734 RESID 61 (G): N 108.982 108.982 107.894 1.088 RESID 61 (G): C 173.931 173.931 175.305 -1.374 RESID 61 (G): CA 44.891 44.891 45.834 -0.943 RESID 61 (G): H 8.208 8.208 8.244 -0.036 RESID 62 (H): N 119.366 119.366 122.197 -2.831 RESID 62 (H): CA 55.375 55.375 55.683 -0.308 RESID 62 (H): CB 28.338 28.338 27.778 0.560 RESID 62 (H): H 8.250 8.250 7.598 0.652 RESID 63 (Q): N 120.109 120.109 124.228 -4.119 RESID 63 (Q): C 178.616 178.616 177.522 1.094 RESID 63 (Q): CA 60.120 60.120 59.692 0.428 RESID 63 (Q): CB 27.520 27.520 28.876 -1.356 RESID 63 (Q): H 8.314 8.314 7.922 0.392 RESID 64 (A): N 122.074 122.074 122.017 0.057 RESID 64 (A): C 180.645 180.645 178.913 1.732 RESID 64 (A): CA 54.781 54.781 54.808 -0.027 RESID 64 (A): CB 16.830 16.830 18.031 -1.201 RESID 64 (A): H 8.641 8.641 8.442 0.199 RESID 65 (A): N 122.037 122.037 120.640 1.397 RESID 65 (A): C 179.165 179.165 178.962 0.203 RESID 65 (A): CA 54.300 54.300 54.698 -0.398 RESID 65 (A): CB 17.403 17.403 18.315 -0.912 RESID 65 (A): H 7.947 7.947 7.865 0.082 RESID 66 (M): N 115.905 115.905 119.084 -3.179 RESID 66 (M): C 179.427 179.427 178.107 1.320 RESID 66 (M): CA 56.210 56.210 58.211 -2.001 RESID 66 (M): CB 29.680 29.680 31.942 -2.262 RESID 66 (M): H 8.328 8.328 8.475 -0.147 RESID 67 (Q): N 120.620 120.620 119.350 1.270 RESID 67 (Q): C 178.381 178.381 178.349 0.032 RESID 67 (Q): CA 58.494 58.494 59.192 -0.698 RESID 67 (Q): CB 26.902 26.902 28.631 -1.729 RESID 67 (Q): H 8.177 8.177 8.171 0.006 RESID 68 (M): N 119.708 119.708 118.736 0.972 RESID 68 (M): C 179.669 179.669 178.926 0.743 RESID 68 (M): CA 58.422 58.422 59.427 -1.005 RESID 68 (M): CB 31.717 31.717 32.721 -1.004 RESID 68 (M): H 7.565 7.565 7.716 -0.151 RESID 69 (L): N 123.233 123.233 119.847 3.386 RESID 69 (L): C 178.454 178.454 178.796 -0.342 RESID 69 (L): CA 58.509 58.509 57.975 0.534 RESID 69 (L): CB 40.712 40.712 41.248 -0.536 RESID 69 (L): H 8.292 8.292 8.399 -0.107 RESID 70 (K): N 119.545 119.545 120.422 -0.877 RESID 70 (K): C 178.891 178.891 178.712 0.179 RESID 70 (K): CA 59.369 59.369 60.351 -0.982 RESID 70 (K): CB 30.800 30.800 32.321 -1.521 RESID 70 (K): H 8.309 8.309 8.391 -0.082 RESID 71 (E): N 119.052 119.052 118.048 1.004 RESID 71 (E): C 179.463 179.463 179.538 -0.075 RESID 71 (E): CA 59.085 59.085 59.299 -0.214 RESID 71 (E): CB 28.395 28.395 29.579 -1.184 RESID 71 (E): H 8.167 8.167 7.960 0.207 RESID 72 (T): N 117.959 117.959 116.683 1.276 RESID 72 (T): C 175.916 175.916 176.352 -0.436 RESID 72 (T): CA 66.929 66.929 67.207 -0.277 RESID 72 (T): CB 68.245 68.245 68.717 -0.472 RESID 72 (T): H 7.798 7.798 7.712 0.086 RESID 73 (I): N 122.304 122.304 121.937 0.367 RESID 73 (I): C 176.862 176.862 177.561 -0.699 RESID 73 (I): CA 65.578 65.578 65.738 -0.160 RESID 73 (I): CB 37.005 37.005 37.785 -0.780 RESID 73 (I): H 8.264 8.264 8.682 -0.418 RESID 74 (N): N 116.969 116.969 118.689 -1.720 RESID 74 (N): C 178.642 178.642 177.191 1.451 RESID 74 (N): CA 55.608 55.608 56.837 -1.229 RESID 74 (N): CB 36.993 36.993 38.130 -1.137 RESID 74 (N): H 8.168 8.168 8.644 -0.476 RESID 75 (E): N 122.119 122.119 121.122 0.997 RESID 75 (E): C 179.549 179.549 178.811 0.738 RESID 75 (E): CA 58.922 58.922 59.035 -0.113 RESID 75 (E): CB 28.408 28.408 29.366 -0.957 RESID 75 (E): H 7.917 7.917 7.904 0.013 RESID 76 (E): N 120.864 120.864 118.881 1.983 RESID 76 (E): C 179.419 179.419 178.512 0.907 RESID 76 (E): CA 57.666 57.666 58.366 -0.700 RESID 76 (E): CB 26.090 26.090 28.334 -2.244 RESID 76 (E): H 8.093 8.093 8.151 -0.058 RESID 77 (A): N 124.313 124.313 121.296 3.017 RESID 77 (A): C 178.886 178.886 179.575 -0.689 RESID 77 (A): CA 54.409 54.409 54.860 -0.451 RESID 77 (A): CB 16.646 16.646 17.978 -1.332 RESID 77 (A): H 8.252 8.252 7.937 0.315 RESID 78 (A): N 119.677 119.677 120.569 -0.892 RESID 78 (A): C 181.363 181.363 179.708 1.655 RESID 78 (A): CA 54.216 54.216 54.924 -0.708 RESID 78 (A): CB 16.780 16.780 18.240 -1.460 RESID 78 (A): H 7.448 7.448 7.720 -0.272 RESID 79 (E): N 121.439 121.439 119.837 1.602 RESID 79 (E): C 178.435 178.435 178.091 0.344 RESID 79 (E): CA 58.108 58.108 58.498 -0.390 RESID 79 (E): CB 28.086 28.086 29.394 -1.308 RESID 79 (E): H 7.703 7.703 7.660 0.043 RESID 80 (W): N 121.542 121.542 121.380 0.162 RESID 80 (W): C 179.638 179.638 178.178 1.460 RESID 80 (W): CA 61.332 61.332 60.532 0.799 RESID 80 (W): CB 28.839 28.839 29.611 -0.772 RESID 80 (W): H 8.403 8.403 8.612 -0.209 RESID 81 (D): N 120.032 120.032 119.010 1.022 RESID 81 (D): C 178.560 178.560 178.165 0.395 RESID 81 (D): CA 57.136 57.136 57.233 -0.096 RESID 81 (D): CB 38.998 38.998 40.877 -1.879 RESID 81 (D): H 8.160 8.160 8.155 0.005 RESID 82 (R): N 121.010 121.010 118.961 2.049 RESID 82 (R): C 178.218 178.218 178.179 0.039 RESID 82 (R): CA 58.773 58.773 58.240 0.533 RESID 82 (R): CB 29.634 29.634 30.051 -0.417 RESID 82 (R): H 7.773 7.773 7.402 0.371 RESID 83 (L): N 117.073 117.073 115.112 1.961 RESID 83 (L): C 176.303 176.303 176.601 -0.298 RESID 83 (L): CA 54.728 54.728 56.186 -1.458 RESID 83 (L): CB 41.595 41.595 42.356 -0.761 RESID 83 (L): H 7.524 7.524 7.723 -0.199 RESID 84 (H): N 117.332 117.332 115.591 1.741 RESID 84 (H): CA 52.667 52.667 53.080 -0.413 RESID 84 (H): CB 26.492 26.492 28.733 -2.240 RESID 84 (H): H 7.605 7.605 7.856 -0.251 RESID 85 (P): C 177.121 177.121 176.342 0.779 RESID 85 (P): CA 62.693 62.693 62.318 0.375 RESID 85 (P): CB 30.970 30.970 32.410 -1.440 RESID 86 (V): N 121.026 121.026 121.717 -0.691 RESID 86 (V): C 176.285 176.285 174.701 1.584 RESID 86 (V): CA 61.702 61.702 62.912 -1.210 RESID 86 (V): CB 31.980 31.980 32.336 -0.356 RESID 86 (V): H 8.128 8.128 8.273 -0.145 RESID 87 (H): N 125.331 125.331 126.494 -1.163 RESID 87 (H): CA 55.413 55.413 55.540 -0.127 RESID 87 (H): CB 29.192 29.192 30.769 -1.577 RESID 87 (H): H 8.764 8.764 8.587 0.177 RESID 88 (A): N 127.669 127.669 127.793 -0.124 RESID 88 (A): C 177.486 177.486 177.633 -0.147 RESID 88 (A): CA 51.838 51.838 52.696 -0.857 RESID 88 (A): CB 18.382 18.382 19.165 -0.783 RESID 88 (A): H 8.390 8.390 8.605 -0.215 RESID 89 (G): N 109.329 109.329 108.858 0.471 RESID 89 (G): C 171.236 171.236 172.895 -1.659 RESID 89 (G): CA 43.948 43.948 44.138 -0.190 RESID 89 (G): H 7.941 7.941 8.209 -0.268 RESID 90 (P): C 176.958 176.958 176.221 0.737 RESID 90 (P): CA 62.511 62.511 62.997 -0.486 RESID 90 (P): CB 31.228 31.228 32.603 -1.375 RESID 91 (I): N 122.182 122.182 116.812 5.370 RESID 91 (I): C 175.783 175.783 175.828 -0.045 RESID 91 (I): CA 59.715 59.715 60.021 -0.306 RESID 91 (I): CB 37.690 37.690 38.937 -1.247 RESID 91 (I): H 8.241 8.241 7.956 0.285 RESID 92 (A): N 130.752 130.752 129.655 1.097 RESID 92 (A): C 175.049 175.049 177.108 -2.059 RESID 92 (A): CA 50.053 50.053 50.919 -0.866 RESID 92 (A): CB 17.025 17.025 18.297 -1.272 RESID 92 (A): H 8.263 8.263 9.019 -0.756 RESID 93 (P): C 178.175 178.175 177.242 0.933 RESID 93 (P): CA 63.531 63.531 64.602 -1.071 RESID 93 (P): CB 30.598 30.598 31.828 -1.230 RESID 94 (G): N 112.274 112.274 103.942 8.332 RESID 94 (G): C 174.269 174.269 173.946 0.323 RESID 94 (G): CA 44.950 44.950 45.050 -0.100 RESID 94 (G): H 8.613 8.613 8.479 0.134 RESID 95 (Q): N 120.049 120.049 119.399 0.650 RESID 95 (Q): C 175.195 175.195 174.927 0.268 RESID 95 (Q): CA 54.181 54.181 54.813 -0.632 RESID 95 (Q): CB 28.964 28.964 31.812 -2.848 RESID 95 (Q): H 7.788 7.788 7.895 -0.107 RESID 96 (M): N 121.542 121.542 120.902 0.640 RESID 96 (M): C 176.075 176.075 175.333 0.742 RESID 96 (M): CA 54.302 54.302 54.743 -0.441 RESID 96 (M): CB 33.487 33.487 34.932 -1.445 RESID 96 (M): H 8.414 8.414 8.480 -0.066 RESID 97 (R): N 123.895 123.895 126.300 -2.405 RESID 97 (R): C 174.886 174.886 175.935 -1.049 RESID 97 (R): CA 54.851 54.851 56.366 -1.515 RESID 97 (R): CB 29.102 29.102 31.245 -2.143 RESID 97 (R): H 8.668 8.668 8.595 0.073 RESID 98 (E): N 123.454 123.454 124.870 -1.416 RESID 98 (E): C 174.698 174.698 175.249 -0.551 RESID 98 (E): CA 53.934 53.934 54.865 -0.931 RESID 98 (E): CB 28.870 28.870 29.791 -0.921 RESID 98 (E): H 8.640 8.640 8.736 -0.096 RESID 99 (P): C 177.310 177.310 176.439 0.871 RESID 99 (P): CA 62.255 62.255 62.070 0.185 RESID 100 (R): N 122.249 122.249 120.892 1.357 RESID 100 (R): C 178.541 178.541 178.538 0.003 RESID 100 (R): CA 52.791 52.791 54.659 -1.868 RESID 100 (R): CB 29.651 29.651 31.806 -2.155 RESID 100 (R): H 9.705 9.705 8.445 1.260 RESID 101 (G): N 117.171 117.171 108.857 8.314 RESID 101 (G): C 176.082 176.082 175.990 0.092 RESID 101 (G): CA 47.978 47.978 47.554 0.424 RESID 101 (G): H 11.576 11.576 9.238 2.338 RESID 102 (S): N 115.107 115.107 116.001 -0.894 RESID 102 (S): C 176.928 176.928 176.065 0.863 RESID 102 (S): CA 60.505 60.505 61.366 -0.861 RESID 102 (S): CB 61.273 61.273 62.418 -1.145 RESID 102 (S): H 9.200 9.200 8.472 0.728 RESID 103 (D): N 123.327 123.327 123.311 0.016 RESID 103 (D): C 179.792 179.792 178.009 1.783 RESID 103 (D): CA 56.436 56.436 57.093 -0.657 RESID 103 (D): CB 40.660 40.660 40.441 0.218 RESID 103 (D): H 7.313 7.313 7.411 -0.098 RESID 104 (I): N 126.089 126.089 119.011 7.078 RESID 104 (I): C 172.708 172.708 176.519 -3.811 RESID 104 (I): CA 65.268 65.268 64.012 1.256 RESID 104 (I): CB 35.733 35.733 37.441 -1.708 RESID 104 (I): H 7.376 7.376 7.453 -0.077 RESID 105 (A): N 112.574 112.574 118.405 -5.831 RESID 105 (A): C 177.245 177.245 176.977 0.268 RESID 105 (A): CA 50.158 50.158 51.584 -1.426 RESID 105 (A): CB 17.583 17.583 19.270 -1.687 RESID 105 (A): H 6.905 6.905 7.575 -0.670 RESID 106 (G): N 102.545 102.545 105.699 -3.154 RESID 106 (G): C 173.806 173.806 175.524 -1.718 RESID 106 (G): CA 44.935 44.935 46.106 -1.171 RESID 106 (G): H 6.901 6.901 7.346 -0.446 RESID 107 (T): N 113.545 113.545 115.696 -2.151 RESID 107 (T): C 176.994 176.994 175.579 1.415 RESID 107 (T): CA 63.491 63.491 65.132 -1.641 RESID 107 (T): CB 68.163 68.163 68.855 -0.692 RESID 107 (T): H 8.167 8.167 7.880 0.287 RESID 108 (T): N 106.587 106.587 114.594 -8.007 RESID 108 (T): C 173.286 173.286 173.463 -0.177 RESID 108 (T): CA 60.644 60.644 61.825 -1.181 RESID 108 (T): CB 68.841 68.841 69.587 -0.746 RESID 108 (T): H 7.078 7.078 7.632 -0.554 RESID 109 (S): N 112.545 112.545 116.919 -4.374 RESID 109 (S): C 174.072 174.072 173.223 0.849 RESID 109 (S): CA 53.759 53.759 57.037 -3.278 RESID 109 (S): CB 65.925 65.925 64.914 1.011 RESID 109 (S): H 7.063 7.063 7.925 -0.862 RESID 110 (T): N 113.000 113.000 114.110 -1.110 RESID 110 (T): C 175.876 175.876 175.632 0.244 RESID 110 (T): CA 59.109 59.109 60.561 -1.452 RESID 110 (T): CB 70.769 70.769 69.985 0.784 RESID 110 (T): H 8.787 8.787 8.159 0.628 RESID 111 (L): N 122.955 122.955 123.427 -0.472 RESID 111 (L): C 178.190 178.190 178.432 -0.242 RESID 111 (L): CA 57.509 57.509 58.690 -1.181 RESID 111 (L): CB 39.984 39.984 41.349 -1.365 RESID 111 (L): H 8.744 8.744 8.469 0.275 RESID 112 (Q): N 116.038 116.038 118.647 -2.609 RESID 112 (Q): C 179.694 179.694 178.028 1.666 RESID 112 (Q): CA 59.104 59.104 59.118 -0.014 RESID 112 (Q): CB 26.831 26.831 27.851 -1.020 RESID 112 (Q): H 8.087 8.087 8.734 -0.647 RESID 113 (E): N 121.141 121.141 119.531 1.610 RESID 113 (E): C 177.739 177.739 178.916 -1.177 RESID 113 (E): CA 58.363 58.363 58.999 -0.636 RESID 113 (E): CB 28.268 28.268 29.058 -0.790 RESID 113 (E): H 7.597 7.597 7.603 -0.006 RESID 114 (Q): N 118.191 118.191 119.339 -1.148 RESID 114 (Q): C 178.242 178.242 178.681 -0.439 RESID 114 (Q): CA 59.584 59.584 59.419 0.165 RESID 114 (Q): CB 26.944 26.944 29.000 -2.056 RESID 114 (Q): H 7.939 7.939 8.089 -0.150 RESID 115 (I): N 118.450 118.450 120.064 -1.614 RESID 115 (I): C 179.560 179.560 178.161 1.399 RESID 115 (I): CA 65.128 65.128 65.008 0.120 RESID 115 (I): CB 37.374 37.374 37.755 -0.381 RESID 115 (I): H 8.568 8.568 8.663 -0.095 RESID 116 (G): N 111.333 111.333 108.336 2.997 RESID 116 (G): C 176.068 176.068 175.722 0.346 RESID 116 (G): CA 46.753 46.753 47.165 -0.412 RESID 116 (G): H 8.096 8.096 8.300 -0.204 RESID 117 (W): N 121.898 121.898 122.681 -0.783 RESID 117 (W): C 178.922 178.922 178.981 -0.059 RESID 117 (W): CA 61.621 61.621 59.270 2.350 RESID 117 (W): CB 26.857 26.857 29.148 -2.291 RESID 117 (W): H 8.209 8.209 7.894 0.315 RESID 118 (M): N 116.542 116.542 117.585 -1.043 RESID 118 (M): C 177.388 177.388 177.194 0.194 RESID 118 (M): CA 59.236 59.236 58.798 0.438 RESID 118 (M): CB 33.926 33.926 33.091 0.835 RESID 118 (M): H 8.444 8.444 8.278 0.166 RESID 119 (T): N 105.059 105.059 107.977 -2.918 RESID 119 (T): C 173.698 173.698 175.137 -1.439 RESID 119 (T): CA 60.733 60.733 61.577 -0.844 RESID 119 (T): CB 69.513 69.513 69.391 0.122 RESID 119 (T): H 7.846 7.846 7.850 -0.004 RESID 120 (H): N 123.771 123.771 123.169 0.602 RESID 120 (H): CA 56.833 56.833 57.272 -0.438 RESID 120 (H): CB 28.064 28.064 30.791 -2.727 RESID 120 (H): H 7.164 7.164 7.784 -0.620 RESID 121 (N): N 119.903 119.903 118.915 0.988 RESID 121 (N): C 172.676 172.676 173.899 -1.223 RESID 121 (N): CA 48.856 48.856 50.727 -1.871 RESID 121 (N): CB 39.097 39.097 38.244 0.853 RESID 121 (N): H 7.343 7.343 8.405 -1.062 RESID 123 (P): C 177.534 177.534 176.284 1.250 RESID 123 (P): CA 63.741 63.741 62.809 0.932 RESID 123 (P): CB 31.775 31.775 32.178 -0.403 RESID 124 (I): N 122.849 122.849 122.116 0.733 RESID 124 (I): C 176.283 176.283 174.761 1.522 RESID 124 (I): CA 58.730 58.730 57.228 1.502 RESID 124 (I): CB 37.233 37.233 38.049 -0.816 RESID 124 (I): H 8.169 8.169 8.597 -0.428 RESID 125 (P): C 176.868 176.868 177.069 -0.201 RESID 125 (P): CA 62.385 62.385 62.001 0.384 RESID 125 (P): CB 27.782 27.782 29.837 -2.055 RESID 126 (V): N 116.294 116.294 119.019 -2.725 RESID 126 (V): C 176.590 176.590 177.224 -0.634 RESID 126 (V): CA 65.363 65.363 65.600 -0.238 RESID 126 (V): CB 29.835 29.835 30.681 -0.846 RESID 126 (V): H 8.970 8.970 8.039 0.931 RESID 127 (G): N 106.447 106.447 108.245 -1.798 RESID 127 (G): C 174.703 174.703 175.615 -0.912 RESID 127 (G): CA 46.749 46.749 47.237 -0.488 RESID 127 (G): H 7.652 7.652 8.351 -0.699 RESID 128 (E): N 121.623 121.623 122.050 -0.427 RESID 128 (E): C 179.564 179.564 178.774 0.790 RESID 128 (E): CA 57.803 57.803 58.959 -1.156 RESID 128 (E): CB 28.431 28.431 29.473 -1.042 RESID 128 (E): H 7.487 7.487 7.565 -0.078 RESID 129 (I): N 121.512 121.512 120.075 1.437 RESID 129 (I): C 176.160 176.160 177.317 -1.157 RESID 129 (I): CA 64.812 64.812 64.950 -0.138 RESID 129 (I): CB 37.048 37.048 37.558 -0.510 RESID 129 (I): H 7.989 7.989 7.932 0.057 RESID 130 (Y): N 117.173 117.173 119.460 -2.287 RESID 130 (Y): C 178.253 178.253 177.092 1.161 RESID 130 (Y): CA 55.781 55.781 59.811 -4.030 RESID 130 (Y): CB 35.821 35.821 37.788 -1.967 RESID 130 (Y): H 7.165 7.165 7.630 -0.465 RESID 131 (K): N 116.783 116.783 119.333 -2.550 RESID 131 (K): C 177.704 177.704 178.910 -1.206 RESID 131 (K): CA 59.987 59.987 59.767 0.220 RESID 131 (K): CB 31.065 31.065 32.131 -1.066 RESID 131 (K): H 7.893 7.893 7.787 0.106 RESID 132 (R): N 118.109 118.109 118.965 -0.856 RESID 132 (R): C 179.163 179.163 178.984 0.179 RESID 132 (R): CA 59.443 59.443 59.365 0.078 RESID 132 (R): CB 28.311 28.311 29.691 -1.380 RESID 132 (R): H 7.444 7.444 7.817 -0.373 RESID 133 (W): N 122.208 122.208 119.543 2.665 RESID 133 (W): C 178.412 178.412 178.959 -0.547 RESID 133 (W): CA 57.982 57.982 58.984 -1.002 RESID 133 (W): CB 28.473 28.473 28.300 0.173 RESID 133 (W): H 7.848 7.848 7.594 0.254 RESID 134 (I): N 119.377 119.377 120.022 -0.645 RESID 134 (I): C 178.229 178.229 178.287 -0.058 RESID 134 (I): CA 64.967 64.967 65.802 -0.835 RESID 134 (I): CB 36.899 36.899 37.486 -0.587 RESID 134 (I): H 8.366 8.366 7.921 0.445 RESID 135 (I): N 121.583 121.583 120.055 1.528 RESID 135 (I): C 178.458 178.458 178.098 0.360 RESID 135 (I): CA 65.759 65.759 65.421 0.338 RESID 135 (I): CB 36.560 36.560 37.646 -1.086 RESID 135 (I): H 8.721 8.721 8.168 0.553 RESID 136 (L): N 122.910 122.910 120.933 1.977 RESID 136 (L): C 180.667 180.667 179.165 1.502 RESID 136 (L): CA 58.390 58.390 57.771 0.619 RESID 136 (L): CB 40.278 40.278 40.710 -0.432 RESID 136 (L): H 8.195 8.195 8.290 -0.095 RESID 137 (G): N 108.295 108.295 106.914 1.381 RESID 137 (G): C 175.559 175.559 176.368 -0.809 RESID 137 (G): CA 47.061 47.061 47.177 -0.116 RESID 137 (G): H 8.105 8.105 8.029 0.076 RESID 138 (L): N 123.082 123.082 122.342 0.740 RESID 138 (L): C 178.850 178.850 178.581 0.269 RESID 138 (L): CA 57.568 57.568 57.813 -0.245 RESID 138 (L): CB 40.986 40.986 41.501 -0.515 RESID 138 (L): H 9.333 9.333 8.273 1.060 RESID 139 (N): N 117.938 117.938 117.850 0.088 RESID 139 (N): C 177.742 177.742 177.607 0.135 RESID 139 (N): CA 56.583 56.583 56.837 -0.254 RESID 139 (N): CB 38.574 38.574 38.581 -0.007 RESID 139 (N): H 8.607 8.607 8.398 0.209 RESID 140 (K): N 119.634 119.634 120.020 -0.386 RESID 140 (K): C 178.941 178.941 179.201 -0.260 RESID 140 (K): CA 59.532 59.532 59.364 0.168 RESID 140 (K): CB 31.590 31.590 32.430 -0.840 RESID 140 (K): H 7.489 7.489 7.589 -0.100 RESID 141 (I): N 120.495 120.495 120.224 0.271 RESID 141 (I): C 178.242 178.242 178.327 -0.085 RESID 141 (I): CA 64.715 64.715 65.195 -0.480 RESID 141 (I): CB 37.361 37.361 38.163 -0.801 RESID 141 (I): H 7.820 7.820 7.959 -0.139 RESID 142 (V): N 118.963 118.963 118.166 0.797 RESID 142 (V): C 178.837 178.837 176.825 2.012 RESID 142 (V): CA 65.102 65.102 65.498 -0.396 RESID 142 (V): CB 30.802 30.802 31.526 -0.724 RESID 142 (V): H 8.420 8.420 8.171 0.249 RESID 143 (R): N 118.110 118.110 118.854 -0.744 RESID 143 (R): C 177.905 177.905 178.422 -0.517 RESID 143 (R): CA 58.020 58.020 58.438 -0.418 RESID 143 (R): CB 29.103 29.103 30.520 -1.417 RESID 143 (R): H 7.513 7.513 7.827 -0.314 RESID 144 (M): N 118.063 118.063 115.671 2.392 RESID 144 (M): CA 57.002 57.002 57.051 -0.049 RESID 144 (M): CB 31.937 31.937 33.205 -1.268 RESID 144 (M): H 7.708 7.708 7.655 0.053 RESID 150 (I): C 175.950 175.950 177.148 -1.198 RESID 150 (I): CA 54.937 54.937 64.218 -9.281 RESID 151 (L): N 121.739 121.739 119.822 1.917 RESID 151 (L): C 179.081 179.081 177.492 1.589 RESID 151 (L): CA 57.887 57.887 57.239 0.648 RESID 151 (L): CB 40.276 40.276 42.042 -1.766 RESID 151 (L): H 8.088 8.088 7.932 0.156 RESID 152 (D): N 116.919 116.919 116.601 0.318 RESID 152 (D): CA 54.733 54.733 53.373 1.360 RESID 152 (D): CB 37.577 37.577 41.538 -3.961 RESID 152 (D): H 8.280 8.280 8.613 -0.333 RESID 154 (R): C 175.767 175.767 175.321 0.446 RESID 154 (R): CA 53.765 53.765 53.670 0.095 RESID 154 (R): CB 31.828 31.828 33.303 -1.475 RESID 155 (Q): N 127.597 127.597 125.783 1.814 RESID 155 (Q): C 177.138 177.138 175.066 2.072 RESID 155 (Q): CA 55.402 55.402 55.898 -0.496 RESID 155 (Q): CB 26.369 26.369 29.398 -3.029 RESID 155 (Q): H 7.702 7.702 7.758 -0.056 RESID 156 (G): N 116.971 116.971 112.657 4.314 RESID 156 (G): C 173.487 173.487 175.044 -1.557 RESID 156 (G): CA 44.620 44.620 43.037 1.583 RESID 156 (G): H 9.766 9.766 8.495 1.271 RESID 157 (P): C 177.024 177.024 177.161 -0.137 RESID 157 (P): CA 65.236 65.236 64.666 0.570 RESID 158 (K): N 115.398 115.398 115.411 -0.013 RESID 158 (K): C 175.647 175.647 175.718 -0.071 RESID 158 (K): CA 53.552 53.552 55.069 -1.517 RESID 158 (K): CB 31.288 31.288 32.756 -1.468 RESID 158 (K): H 8.449 8.449 7.968 0.481 RESID 159 (E): N 126.015 126.015 122.126 3.889 RESID 159 (E): C 174.613 174.613 174.913 -0.300 RESID 159 (E): CA 53.094 53.094 53.599 -0.505 RESID 159 (E): CB 30.960 30.960 30.265 0.695 RESID 159 (E): H 6.965 6.965 7.575 -0.610 RESID 160 (P): C 177.549 177.549 177.066 0.483 RESID 160 (P): CA 62.981 62.981 63.160 -0.179 RESID 160 (P): CB 31.569 31.569 32.136 -0.567 RESID 161 (F): N 128.330 128.330 124.952 3.378 RESID 161 (F): C 176.802 176.802 176.914 -0.112 RESID 161 (F): CA 62.509 62.509 62.352 0.157 RESID 161 (F): CB 38.425 38.425 39.754 -1.329 RESID 161 (F): H 9.365 9.365 9.163 0.202 RESID 162 (R): N 115.935 115.935 117.380 -1.445 RESID 162 (R): C 177.306 177.306 177.166 0.140 RESID 162 (R): CA 59.309 59.309 59.113 0.196 RESID 162 (R): CB 28.973 28.973 28.978 -0.005 RESID 162 (R): H 8.955 8.955 8.484 0.471 RESID 163 (D): N 119.341 119.341 120.848 -1.507 RESID 163 (D): C 178.200 178.200 178.062 0.138 RESID 163 (D): CA 56.673 56.673 56.919 -0.246 RESID 163 (D): CB 39.404 39.404 40.672 -1.268 RESID 163 (D): H 6.915 6.915 7.764 -0.850 RESID 164 (Y): N 124.517 124.517 122.100 2.417 RESID 164 (Y): C 176.010 176.010 176.898 -0.888 RESID 164 (Y): CA 59.022 59.022 61.304 -2.283 RESID 164 (Y): CB 37.334 37.334 38.063 -0.730 RESID 164 (Y): H 7.449 7.449 7.614 -0.165 RESID 165 (V): N 120.308 120.308 118.968 1.340 RESID 165 (V): C 177.809 177.809 177.866 -0.057 RESID 165 (V): CA 66.119 66.119 66.818 -0.699 RESID 165 (V): CB 30.516 30.516 31.055 -0.539 RESID 165 (V): H 8.233 8.233 8.005 0.228 RESID 166 (D): N 118.556 118.556 119.594 -1.038 RESID 166 (D): C 178.967 178.967 179.010 -0.043 RESID 166 (D): CA 57.397 57.397 57.471 -0.074 RESID 166 (D): CB 40.402 40.402 40.116 0.286 RESID 166 (D): H 7.477 7.477 7.802 -0.325 RESID 167 (R): N 119.305 119.305 119.678 -0.373 RESID 167 (R): C 179.130 179.130 178.677 0.453 RESID 167 (R): CA 59.632 59.632 59.571 0.061 RESID 167 (R): CB 29.301 29.301 30.267 -0.966 RESID 167 (R): H 7.763 7.763 7.953 -0.190 RESID 168 (F): N 124.615 124.615 121.548 3.067 RESID 168 (F): CA 61.879 61.879 61.799 0.080 RESID 168 (F): H 8.964 8.964 8.581 0.383 RESID 193 (N): C 175.073 175.073 173.960 1.113 RESID 193 (N): CA 52.412 52.412 53.414 -1.002 RESID 193 (N): CB 37.527 37.527 40.314 -2.787 RESID 194 (A): N 124.930 124.930 122.475 2.455 RESID 194 (A): C 175.707 175.707 176.129 -0.422 RESID 194 (A): CA 51.299 51.299 51.981 -0.682 RESID 194 (A): CB 17.885 17.885 19.640 -1.755 RESID 194 (A): H 7.170 7.170 7.453 -0.283 RESID 195 (N): N 119.594 119.594 117.812 1.782 RESID 195 (N): C 172.979 172.979 175.323 -2.344 RESID 195 (N): CA 50.967 50.967 51.802 -0.835 RESID 195 (N): CB 34.808 34.808 37.288 -2.480 RESID 195 (N): H 8.983 8.983 8.219 0.764 RESID 196 (P): C 178.957 178.957 178.110 0.847 RESID 196 (P): CA 66.313 66.313 66.253 0.060 RESID 196 (P): CB 31.188 31.188 31.764 -0.576 RESID 197 (D): N 115.874 115.874 117.291 -1.417 RESID 197 (D): C 179.114 179.114 178.536 0.578 RESID 197 (D): CA 56.882 56.882 56.587 0.295 RESID 197 (D): CB 40.320 40.320 40.356 -0.036 RESID 197 (D): H 7.625 7.625 8.621 -0.996 RESID 198 (C): N 116.924 116.924 119.807 -2.883 RESID 198 (C): C 176.465 176.465 176.113 0.352 RESID 198 (C): CA 63.169 63.169 61.549 1.620 RESID 198 (C): CB 27.167 27.167 28.140 -0.973 RESID 198 (C): H 8.464 8.464 9.181 -0.717 RESID 199 (K): N 122.133 122.133 121.320 0.813 RESID 199 (K): C 178.115 178.115 178.335 -0.220 RESID 199 (K): CA 60.964 60.964 60.168 0.796 RESID 199 (K): CB 31.361 31.361 32.302 -0.941 RESID 199 (K): H 9.412 9.412 8.508 0.904 RESID 200 (T): N 113.262 113.262 115.231 -1.969 RESID 200 (T): C 176.415 176.415 176.376 0.039 RESID 200 (T): CA 66.219 66.219 66.088 0.131 RESID 200 (T): CB 68.297 68.297 68.729 -0.432 RESID 200 (T): H 7.494 7.494 7.539 -0.045 RESID 201 (I): N 122.732 122.732 120.794 1.938 RESID 201 (I): C 178.415 178.415 177.892 0.523 RESID 201 (I): CA 63.967 63.967 64.207 -0.240 RESID 201 (I): CB 37.242 37.242 37.789 -0.547 RESID 201 (I): H 6.728 6.728 7.122 -0.394 RESID 202 (L): N 119.251 119.251 120.344 -1.093 RESID 202 (L): C 180.658 180.658 178.930 1.728 RESID 202 (L): CA 57.064 57.064 57.702 -0.638 RESID 202 (L): CB 40.987 40.987 41.419 -0.432 RESID 202 (L): H 8.385 8.385 8.465 -0.080 RESID 203 (K): N 119.240 119.240 118.615 0.625 RESID 203 (K): C 178.347 178.347 177.088 1.259 RESID 203 (K): CA 58.297 58.297 57.964 0.333 RESID 203 (K): CB 30.704 30.704 32.531 -1.827 RESID 203 (K): H 8.395 8.395 8.467 -0.072 RESID 204 (A): N 120.584 120.584 121.102 -0.518 RESID 204 (A): C 178.811 178.811 177.582 1.229 RESID 204 (A): CA 52.939 52.939 51.773 1.166 RESID 204 (A): CB 17.462 17.462 19.314 -1.852 RESID 204 (A): H 7.115 7.115 7.422 -0.307 RESID 205 (L): N 118.684 118.684 120.002 -1.318 RESID 205 (L): C 178.468 178.468 177.810 0.658 RESID 205 (L): CA 55.890 55.890 54.057 1.833 RESID 205 (L): CB 41.404 41.404 42.725 -1.321 RESID 205 (L): H 7.352 7.352 7.186 0.166 RESID 206 (G): N 104.984 104.984 107.502 -2.518 RESID 206 (G): C 171.732 171.732 174.993 -3.261 RESID 206 (G): CA 43.912 43.912 44.134 -0.222 RESID 206 (G): H 7.381 7.381 8.450 -1.069 RESID 207 (P): C 178.227 178.227 177.613 0.614 RESID 207 (P): CA 63.017 63.017 63.937 -0.920 RESID 207 (P): CB 30.945 30.945 32.105 -1.160 RESID 208 (G): N 110.320 110.320 106.996 3.324 RESID 208 (G): C 174.622 174.622 173.580 1.042 RESID 208 (G): CA 44.911 44.911 44.449 0.462 RESID 208 (G): H 8.686 8.686 8.291 0.395 RESID 209 (A): N 123.707 123.707 126.396 -2.689 RESID 209 (A): C 177.737 177.737 177.738 -0.001 RESID 209 (A): CA 52.003 52.003 52.360 -0.357 RESID 209 (A): CB 18.744 18.744 19.382 -0.638 RESID 209 (A): H 7.150 7.150 7.798 -0.648 RESID 210 (T): N 113.619 113.619 115.499 -1.880 RESID 210 (T): C 175.876 175.876 176.351 -0.475 RESID 210 (T): CA 60.024 60.024 61.042 -1.018 RESID 210 (T): CB 70.901 70.901 70.825 0.076 RESID 210 (T): H 8.527 8.527 8.139 0.388 RESID 211 (L): N 122.955 122.955 121.640 1.315 RESID 211 (L): C 179.156 179.156 178.657 0.499 RESID 211 (L): CA 57.708 57.708 58.283 -0.575 RESID 211 (L): CB 40.105 40.105 41.247 -1.142 RESID 211 (L): H 8.744 8.744 8.488 0.256 RESID 212 (E): N 117.895 117.895 120.107 -2.212 RESID 212 (E): C 179.562 179.562 178.684 0.878 RESID 212 (E): CA 59.890 59.890 59.772 0.118 RESID 212 (E): CB 28.175 28.175 29.146 -0.971 RESID 212 (E): H 8.475 8.475 8.705 -0.230 RESID 213 (E): N 120.952 120.952 120.051 0.901 RESID 213 (E): C 180.145 180.145 178.826 1.319 RESID 213 (E): CA 58.972 58.972 59.236 -0.264 RESID 213 (E): CB 28.702 28.702 29.492 -0.790 RESID 213 (E): H 7.697 7.697 7.548 0.149 RESID 214 (M): N 120.336 120.336 119.000 1.336 RESID 214 (M): C 177.479 177.479 178.479 -1.000 RESID 214 (M): CA 59.799 59.799 59.659 0.140 RESID 214 (M): CB 32.189 32.189 32.633 -0.444 RESID 214 (M): H 8.425 8.425 8.413 0.012 RESID 215 (M): N 117.288 117.288 119.596 -2.308 RESID 215 (M): C 179.727 179.727 178.208 1.519 RESID 215 (M): CA 58.940 58.940 58.499 0.440 RESID 215 (M): CB 31.779 31.779 32.129 -0.350 RESID 215 (M): H 8.724 8.724 8.386 0.338 RESID 216 (T): N 117.071 117.071 115.080 1.991 RESID 216 (T): C 176.723 176.723 176.931 -0.208 RESID 216 (T): CA 66.075 66.075 66.245 -0.170 RESID 216 (T): CB 68.086 68.086 68.744 -0.658 RESID 216 (T): H 8.249 8.249 7.978 0.271 RESID 217 (A): N 123.326 123.326 124.503 -1.177 RESID 217 (A): C 179.598 179.598 178.432 1.166 RESID 217 (A): CA 54.428 54.428 54.356 0.072 RESID 217 (A): CB 18.026 18.026 18.552 -0.526 RESID 217 (A): H 7.888 7.888 8.062 -0.174 RESID 218 (C): N 111.345 111.345 115.946 -4.601 RESID 218 (C): C 175.569 175.569 173.845 1.724 RESID 218 (C): CA 59.945 59.945 58.278 1.667 RESID 218 (C): CB 27.627 27.627 28.448 -0.820 RESID 218 (C): H 7.323 7.323 7.675 -0.352 RESID 219 (Q): N 122.489 122.489 121.452 1.037 RESID 219 (Q): C 176.515 176.515 176.446 0.069 RESID 219 (Q): CA 57.867 57.867 56.797 1.070 RESID 219 (Q): CB 27.685 27.685 28.083 -0.398 RESID 219 (Q): H 7.449 7.449 7.381 0.068 RESID 220 (G): N 109.961 109.961 112.661 -2.700 RESID 220 (G): C 174.537 174.537 174.031 0.506 RESID 220 (G): CA 44.908 44.908 45.286 -0.378 RESID 220 (G): H 8.537 8.537 8.607 -0.070 N HA C CA CB H RESID 3 (V): -0.677 ----- -0.402 -1.376 -1.970 -0.104 RESID 4 (Q): 0.451 ----- 0.724 0.118 -0.670 -0.194 RESID 5 (N): 1.796 ----- -0.041 -2.703 -0.887 -0.095 RESID 6 (L): -3.923 ----- 1.032 -0.356 -1.021 -0.542 RESID 7 (Q): -0.603 ----- 0.023 0.103 -0.645 -0.415 RESID 8 (G): 2.108 ----- 0.555 0.048 ----- 0.338 RESID 9 (Q): 0.909 ----- -0.233 -1.426 -0.882 -0.159 RESID 10 (M): -2.930 ----- 0.239 -1.553 -1.306 -0.125 RESID 11 (V): -1.081 ----- 0.468 0.688 -2.026 0.277 RESID 12 (H): -1.629 ----- ----- 0.391 1.044 -0.053 RESID 13 (Q): -0.637 ----- -0.661 -0.734 0.645 -0.067 RESID 14 (A): -0.477 ----- 0.250 -0.523 -1.599 -0.156 RESID 15 (I): -0.572 ----- -2.134 0.516 0.258 -0.311 RESID 16 (S): 0.229 ----- 0.107 -1.554 -0.598 -0.050 RESID 17 (P): ----- ----- 0.504 -0.402 -0.727 ----- RESID 18 (R): -0.777 ----- 0.735 -0.993 -0.953 -0.729 RESID 19 (T): 1.336 ----- -0.673 -0.640 -0.866 0.282 RESID 20 (L): -1.467 ----- 0.186 -0.483 -1.449 -0.529 RESID 21 (N): -1.363 ----- -0.119 -0.258 -0.491 0.174 RESID 22 (A): -0.947 ----- ----- -0.705 -0.730 -0.266 RESID 23 (W): ----- ----- -2.183 -1.890 ----- ----- RESID 24 (V): -1.134 ----- 0.837 0.334 -1.124 0.011 RESID 25 (K): -2.436 ----- 0.210 0.067 -0.968 0.127 RESID 26 (V): ----- ----- -0.474 -1.243 ----- ----- RESID 27 (V): 1.364 ----- 1.254 -0.924 ----- -0.085 RESID 28 (E): 0.988 ----- -0.584 -0.433 -0.647 0.581 RESID 29 (E): -1.411 ----- -0.178 0.331 -0.304 -0.044 RESID 30 (K): -3.618 ----- 1.032 0.996 1.308 0.007 RESID 31 (A): 0.318 ----- -2.610 -1.819 -1.973 0.502 RESID 32 (F): -3.349 ----- 0.098 1.702 -1.424 -0.944 RESID 33 (S): -3.157 ----- -1.413 0.997 -1.381 -0.436 RESID 34 (P): ----- ----- 0.532 0.563 -0.848 ----- RESID 35 (E): -1.583 ----- -1.321 -0.407 -0.080 0.702 RESID 36 (V): -2.682 ----- -0.922 -1.452 -0.887 0.227 RESID 37 (I): -0.866 ----- 0.402 0.184 -1.473 -0.088 RESID 38 (P): ----- ----- 1.295 -1.069 -1.734 ----- RESID 39 (M): -0.561 ----- -1.208 0.307 -0.614 -0.560 RESID 40 (F): -0.241 ----- 1.133 -0.028 -1.187 -0.274 RESID 41 (S): -0.127 ----- -0.400 0.581 ----- 0.239 RESID 42 (A): -1.277 ----- 0.030 -0.482 -1.288 0.201 RESID 43 (L): ----- ----- -1.553 -1.156 ----- ----- RESID 44 (S): -2.547 ----- 1.424 -0.220 0.521 -0.429 RESID 45 (E): 2.950 ----- 0.434 0.121 -1.319 -0.150 RESID 46 (G): 3.644 ----- 0.604 0.184 ----- 0.658 RESID 47 (A): -4.505 ----- 1.246 0.648 -0.152 -0.061 RESID 48 (T): -6.555 ----- -0.129 -0.730 0.401 0.668 RESID 49 (P): ----- ----- -1.543 0.422 -1.948 ----- RESID 50 (Q): -0.900 ----- 1.062 0.708 0.112 -0.050 RESID 51 (D): 0.191 ----- -0.857 -0.123 0.124 0.199 RESID 52 (L): 1.321 ----- 0.167 -0.500 -2.436 -0.320 RESID 53 (N): 0.841 ----- 0.667 0.165 -0.628 0.145 RESID 54 (T): 1.803 ----- 0.291 -0.074 -1.026 0.368 RESID 55 (M): 0.838 ----- 0.828 2.700 0.574 -0.099 RESID 56 (L): 0.792 ----- -0.609 -0.015 -1.083 0.475 RESID 57 (N): -1.775 ----- -1.012 -1.657 -1.008 -0.231 RESID 58 (T): -4.176 ----- -0.572 -1.784 -0.356 -0.296 RESID 59 (V): 3.989 ----- -0.129 2.826 -0.249 -0.246 RESID 60 (G): 2.193 ----- -0.744 -2.263 ----- 0.734 RESID 61 (G): 1.088 ----- -1.374 -0.943 ----- -0.036 RESID 62 (H): -2.831 ----- ----- -0.308 0.560 0.652 RESID 63 (Q): -4.119 ----- 1.094 0.428 -1.356 0.392 RESID 64 (A): 0.057 ----- 1.732 -0.027 -1.201 0.199 RESID 65 (A): 1.397 ----- 0.203 -0.398 -0.912 0.082 RESID 66 (M): -3.179 ----- 1.320 -2.001 -2.262 -0.147 RESID 67 (Q): 1.270 ----- 0.032 -0.698 -1.729 0.006 RESID 68 (M): 0.972 ----- 0.743 -1.005 -1.004 -0.151 RESID 69 (L): 3.386 ----- -0.342 0.534 -0.536 -0.107 RESID 70 (K): -0.877 ----- 0.179 -0.982 -1.521 -0.082 RESID 71 (E): 1.004 ----- -0.075 -0.214 -1.184 0.207 RESID 72 (T): 1.276 ----- -0.436 -0.277 -0.472 0.086 RESID 73 (I): 0.367 ----- -0.699 -0.160 -0.780 -0.418 RESID 74 (N): -1.720 ----- 1.451 -1.229 -1.137 -0.476 RESID 75 (E): 0.997 ----- 0.738 -0.113 -0.957 0.013 RESID 76 (E): 1.983 ----- 0.907 -0.700 -2.244 -0.058 RESID 77 (A): 3.017 ----- -0.689 -0.451 -1.332 0.315 RESID 78 (A): -0.892 ----- 1.655 -0.708 -1.460 -0.272 RESID 79 (E): 1.602 ----- 0.344 -0.390 -1.308 0.043 RESID 80 (W): 0.162 ----- 1.460 0.799 -0.772 -0.209 RESID 81 (D): 1.022 ----- 0.395 -0.096 -1.879 0.005 RESID 82 (R): 2.049 ----- 0.039 0.533 -0.417 0.371 RESID 83 (L): 1.961 ----- -0.298 -1.458 -0.761 -0.199 RESID 84 (H): 1.741 ----- ----- -0.413 -2.240 -0.251 RESID 85 (P): ----- ----- 0.779 0.375 -1.440 ----- RESID 86 (V): -0.691 ----- 1.584 -1.210 -0.356 -0.145 RESID 87 (H): -1.163 ----- ----- -0.127 -1.577 0.177 RESID 88 (A): -0.124 ----- -0.147 -0.857 -0.783 -0.215 RESID 89 (G): 0.471 ----- -1.659 -0.190 ----- -0.268 RESID 90 (P): ----- ----- 0.737 -0.486 -1.375 ----- RESID 91 (I): 5.370 ----- -0.045 -0.306 -1.247 0.285 RESID 92 (A): 1.097 ----- -2.059 -0.866 -1.272 -0.756 RESID 93 (P): ----- ----- 0.933 -1.071 -1.230 ----- RESID 94 (G): 8.332 ----- 0.323 -0.100 ----- 0.134 RESID 95 (Q): 0.650 ----- 0.268 -0.632 -2.848 -0.107 RESID 96 (M): 0.640 ----- 0.742 -0.441 -1.445 -0.066 RESID 97 (R): -2.405 ----- -1.049 -1.515 -2.143 0.073 RESID 98 (E): -1.416 ----- -0.551 -0.931 -0.921 -0.096 RESID 99 (P): ----- ----- 0.871 0.185 ----- ----- RESID 100 (R): 1.357 ----- 0.003 -1.868 -2.155 1.260 RESID 101 (G): 8.314 ----- 0.092 0.424 ----- 2.338 RESID 102 (S): -0.894 ----- 0.863 -0.861 -1.145 0.728 RESID 103 (D): 0.016 ----- 1.783 -0.657 0.218 -0.098 RESID 104 (I): 7.078 ----- -3.811 1.256 -1.708 -0.077 RESID 105 (A): -5.831 ----- 0.268 -1.426 -1.687 -0.670 RESID 106 (G): -3.154 ----- -1.718 -1.171 ----- -0.446 RESID 107 (T): -2.151 ----- 1.415 -1.641 -0.692 0.287 RESID 108 (T): -8.007 ----- -0.177 -1.181 -0.746 -0.554 RESID 109 (S): -4.374 ----- 0.849 -3.278 1.011 -0.862 RESID 110 (T): -1.110 ----- 0.244 -1.452 0.784 0.628 RESID 111 (L): -0.472 ----- -0.242 -1.181 -1.365 0.275 RESID 112 (Q): -2.609 ----- 1.666 -0.014 -1.020 -0.647 RESID 113 (E): 1.610 ----- -1.177 -0.636 -0.790 -0.006 RESID 114 (Q): -1.148 ----- -0.439 0.165 -2.056 -0.150 RESID 115 (I): -1.614 ----- 1.399 0.120 -0.381 -0.095 RESID 116 (G): 2.997 ----- 0.346 -0.412 ----- -0.204 RESID 117 (W): -0.783 ----- -0.059 2.350 -2.291 0.315 RESID 118 (M): -1.043 ----- 0.194 0.438 0.835 0.166 RESID 119 (T): -2.918 ----- -1.439 -0.844 0.122 -0.004 RESID 120 (H): 0.602 ----- ----- -0.438 -2.727 -0.620 RESID 121 (N): 0.988 ----- -1.223 -1.871 0.853 -1.062 RESID 123 (P): ----- ----- 1.250 0.932 -0.403 ----- RESID 124 (I): 0.733 ----- 1.522 1.502 -0.816 -0.428 RESID 125 (P): ----- ----- -0.201 0.384 -2.055 ----- RESID 126 (V): -2.725 ----- -0.634 -0.238 -0.846 0.931 RESID 127 (G): -1.798 ----- -0.912 -0.488 ----- -0.699 RESID 128 (E): -0.427 ----- 0.790 -1.156 -1.042 -0.078 RESID 129 (I): 1.437 ----- -1.157 -0.138 -0.510 0.057 RESID 130 (Y): -2.287 ----- 1.161 -4.030 -1.967 -0.465 RESID 131 (K): -2.550 ----- -1.206 0.220 -1.066 0.106 RESID 132 (R): -0.856 ----- 0.179 0.078 -1.380 -0.373 RESID 133 (W): 2.665 ----- -0.547 -1.002 0.173 0.254 RESID 134 (I): -0.645 ----- -0.058 -0.835 -0.587 0.445 RESID 135 (I): 1.528 ----- 0.360 0.338 -1.086 0.553 RESID 136 (L): 1.977 ----- 1.502 0.619 -0.432 -0.095 RESID 137 (G): 1.381 ----- -0.809 -0.116 ----- 0.076 RESID 138 (L): 0.740 ----- 0.269 -0.245 -0.515 1.060 RESID 139 (N): 0.088 ----- 0.135 -0.254 -0.007 0.209 RESID 140 (K): -0.386 ----- -0.260 0.168 -0.840 -0.100 RESID 141 (I): 0.271 ----- -0.085 -0.480 -0.801 -0.139 RESID 142 (V): 0.797 ----- 2.012 -0.396 -0.724 0.249 RESID 143 (R): -0.744 ----- -0.517 -0.418 -1.417 -0.314 RESID 144 (M): 2.392 ----- ----- -0.049 -1.268 0.053 RESID 150 (I): ----- ----- -1.198 -9.281 ----- ----- RESID 151 (L): 1.917 ----- 1.589 0.648 -1.766 0.156 RESID 152 (D): 0.318 ----- ----- 1.360 -3.961 -0.333 RESID 154 (R): ----- ----- 0.446 0.095 -1.475 ----- RESID 155 (Q): 1.814 ----- 2.072 -0.496 -3.029 -0.056 RESID 156 (G): 4.314 ----- -1.557 1.583 ----- 1.271 RESID 157 (P): ----- ----- -0.137 0.570 ----- ----- RESID 158 (K): -0.013 ----- -0.071 -1.517 -1.468 0.481 RESID 159 (E): 3.889 ----- -0.300 -0.505 0.695 -0.610 RESID 160 (P): ----- ----- 0.483 -0.179 -0.567 ----- RESID 161 (F): 3.378 ----- -0.112 0.157 -1.329 0.202 RESID 162 (R): -1.445 ----- 0.140 0.196 -0.005 0.471 RESID 163 (D): -1.507 ----- 0.138 -0.246 -1.268 -0.850 RESID 164 (Y): 2.417 ----- -0.888 -2.283 -0.730 -0.165 RESID 165 (V): 1.340 ----- -0.057 -0.699 -0.539 0.228 RESID 166 (D): -1.038 ----- -0.043 -0.074 0.286 -0.325 RESID 167 (R): -0.373 ----- 0.453 0.061 -0.966 -0.190 RESID 168 (F): 3.067 ----- ----- 0.080 ----- 0.383 RESID 193 (N): ----- ----- 1.113 -1.002 -2.787 ----- RESID 194 (A): 2.455 ----- -0.422 -0.682 -1.755 -0.283 RESID 195 (N): 1.782 ----- -2.344 -0.835 -2.480 0.764 RESID 196 (P): ----- ----- 0.847 0.060 -0.576 ----- RESID 197 (D): -1.417 ----- 0.578 0.295 -0.036 -0.996 RESID 198 (C): -2.883 ----- 0.352 1.620 -0.973 -0.717 RESID 199 (K): 0.813 ----- -0.220 0.796 -0.941 0.904 RESID 200 (T): -1.969 ----- 0.039 0.131 -0.432 -0.045 RESID 201 (I): 1.938 ----- 0.523 -0.240 -0.547 -0.394 RESID 202 (L): -1.093 ----- 1.728 -0.638 -0.432 -0.080 RESID 203 (K): 0.625 ----- 1.259 0.333 -1.827 -0.072 RESID 204 (A): -0.518 ----- 1.229 1.166 -1.852 -0.307 RESID 205 (L): -1.318 ----- 0.658 1.833 -1.321 0.166 RESID 206 (G): -2.518 ----- -3.261 -0.222 ----- -1.069 RESID 207 (P): ----- ----- 0.614 -0.920 -1.160 ----- RESID 208 (G): 3.324 ----- 1.042 0.462 ----- 0.395 RESID 209 (A): -2.689 ----- -0.001 -0.357 -0.638 -0.648 RESID 210 (T): -1.880 ----- -0.475 -1.018 0.076 0.388 RESID 211 (L): 1.315 ----- 0.499 -0.575 -1.142 0.256 RESID 212 (E): -2.212 ----- 0.878 0.118 -0.971 -0.230 RESID 213 (E): 0.901 ----- 1.319 -0.264 -0.790 0.149 RESID 214 (M): 1.336 ----- -1.000 0.140 -0.444 0.012 RESID 215 (M): -2.308 ----- 1.519 0.440 -0.350 0.338 RESID 216 (T): 1.991 ----- -0.208 -0.170 -0.658 0.271 RESID 217 (A): -1.177 ----- 1.166 0.072 -0.526 -0.174 RESID 218 (C): -4.601 ----- 1.724 1.667 -0.820 -0.352 RESID 219 (Q): 1.037 ----- 0.069 1.070 -0.398 0.068 RESID 220 (G): -2.700 ----- 0.506 -0.378 ----- -0.070 DATA CS_STAT_INFO N RMS: 2.413 ppm Count: 168 Average Difference: 0.066 +/- 2.420 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.014 ppm Count: 179 Average Difference: -0.099 +/- 1.012 ppm DATA CS_STAT_INFO CA RMS: 1.209 ppm Count: 188 Average Difference: 0.323 +/- 1.168 ppm DATA CS_STAT_INFO CB RMS: 1.282 ppm Count: 164 Average Difference: 0.957 +/- 0.856 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 168 Average Difference: 0.004 +/- 0.459 ppm ############################################################################ For conformer 41: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 118.258 3.539 RESID 2 (I): C 175.076 175.076 174.366 0.710 RESID 2 (I): CA 60.065 60.065 58.579 1.486 RESID 2 (I): CB 36.922 36.922 39.851 -2.929 RESID 2 (I): H 8.833 8.833 8.086 0.747 RESID 3 (V): N 123.386 123.386 124.118 -0.732 RESID 3 (V): C 173.600 173.600 174.010 -0.410 RESID 3 (V): CA 58.889 58.889 60.285 -1.396 RESID 3 (V): CB 34.329 34.329 36.334 -2.005 RESID 3 (V): H 8.866 8.866 8.972 -0.106 RESID 4 (Q): N 122.509 122.509 122.043 0.466 RESID 4 (Q): C 176.878 176.878 176.160 0.718 RESID 4 (Q): CA 54.598 54.598 54.474 0.124 RESID 4 (Q): CB 29.830 29.830 30.467 -0.637 RESID 4 (Q): H 8.295 8.295 8.491 -0.196 RESID 5 (N): N 124.919 124.919 123.096 1.823 RESID 5 (N): C 177.265 177.265 177.315 -0.050 RESID 5 (N): CA 50.735 50.735 53.453 -2.718 RESID 5 (N): CB 38.044 38.044 38.941 -0.896 RESID 5 (N): H 8.826 8.826 8.917 -0.091 RESID 6 (L): N 119.054 119.054 123.001 -3.947 RESID 6 (L): C 178.117 178.117 177.092 1.025 RESID 6 (L): CA 57.091 57.091 57.449 -0.358 RESID 6 (L): CB 40.486 40.486 41.514 -1.028 RESID 6 (L): H 8.122 8.122 8.663 -0.541 RESID 7 (Q): N 116.418 116.418 117.029 -0.611 RESID 7 (Q): C 176.219 176.219 176.190 0.029 RESID 7 (Q): CA 55.744 55.744 55.645 0.099 RESID 7 (Q): CB 27.704 27.704 28.362 -0.658 RESID 7 (Q): H 7.508 7.508 7.923 -0.415 RESID 8 (G): N 108.195 108.195 106.102 2.093 RESID 8 (G): C 174.173 174.173 173.608 0.565 RESID 8 (G): CA 44.989 44.989 44.952 0.037 RESID 8 (G): H 8.030 8.030 7.692 0.338 RESID 9 (Q): N 120.479 120.479 119.549 0.930 RESID 9 (Q): C 175.131 175.131 175.347 -0.216 RESID 9 (Q): CA 53.889 53.889 55.266 -1.377 RESID 9 (Q): CB 28.735 28.735 29.604 -0.869 RESID 9 (Q): H 7.856 7.856 8.027 -0.171 RESID 10 (M): N 121.290 121.290 124.290 -3.000 RESID 10 (M): C 175.928 175.928 175.677 0.251 RESID 10 (M): CA 53.759 53.759 55.279 -1.520 RESID 10 (M): CB 30.347 30.347 31.646 -1.299 RESID 10 (M): H 8.403 8.403 8.505 -0.102 RESID 11 (V): N 120.364 120.364 121.350 -0.986 RESID 11 (V): C 174.208 174.208 173.803 0.405 RESID 11 (V): CA 59.235 59.235 58.543 0.692 RESID 11 (V): CB 34.606 34.606 36.592 -1.986 RESID 11 (V): H 9.036 9.036 8.744 0.292 RESID 12 (H): N 121.877 121.877 123.474 -1.597 RESID 12 (H): CA 56.827 56.827 56.422 0.405 RESID 12 (H): CB 31.713 31.713 30.683 1.030 RESID 12 (H): H 8.642 8.642 8.704 -0.062 RESID 13 (Q): N 126.102 126.102 126.734 -0.632 RESID 13 (Q): C 173.703 173.703 174.366 -0.663 RESID 13 (Q): CA 53.626 53.626 54.333 -0.707 RESID 13 (Q): CB 31.524 31.524 30.849 0.675 RESID 13 (Q): H 7.905 7.905 7.976 -0.071 RESID 14 (A): N 125.798 125.798 126.257 -0.459 RESID 14 (A): C 178.115 178.115 177.861 0.254 RESID 14 (A): CA 51.739 51.739 52.260 -0.521 RESID 14 (A): CB 18.009 18.009 19.607 -1.598 RESID 14 (A): H 8.248 8.248 8.402 -0.154 RESID 15 (I): N 121.853 121.853 122.427 -0.574 RESID 15 (I): C 174.670 174.670 176.802 -2.132 RESID 15 (I): CA 61.604 61.604 61.090 0.514 RESID 15 (I): CB 37.613 37.613 37.359 0.254 RESID 15 (I): H 8.207 8.207 8.525 -0.318 RESID 16 (S): N 123.681 123.681 123.450 0.231 RESID 16 (S): C 174.298 174.298 174.190 0.108 RESID 16 (S): CA 55.823 55.823 57.376 -1.553 RESID 16 (S): CB 63.057 63.057 63.652 -0.595 RESID 16 (S): H 8.391 8.391 8.438 -0.047 RESID 17 (P): C 178.827 178.827 178.331 0.496 RESID 17 (P): CA 65.038 65.038 65.439 -0.401 RESID 17 (P): CB 31.142 31.142 31.871 -0.729 RESID 18 (R): N 116.467 116.467 117.249 -0.782 RESID 18 (R): C 179.351 179.351 178.614 0.737 RESID 18 (R): CA 58.853 58.853 59.847 -0.994 RESID 18 (R): CB 28.926 28.926 29.888 -0.962 RESID 18 (R): H 7.914 7.914 8.643 -0.729 RESID 19 (T): N 119.838 119.838 118.503 1.335 RESID 19 (T): C 175.796 175.796 176.465 -0.669 RESID 19 (T): CA 65.919 65.919 66.563 -0.644 RESID 19 (T): CB 67.762 67.762 68.626 -0.865 RESID 19 (T): H 7.620 7.620 7.338 0.282 RESID 20 (L): N 121.383 121.383 122.841 -1.458 RESID 20 (L): C 178.591 178.591 178.401 0.190 RESID 20 (L): CA 57.802 57.802 58.298 -0.496 RESID 20 (L): CB 40.426 40.426 41.873 -1.448 RESID 20 (L): H 7.963 7.963 8.487 -0.524 RESID 21 (N): N 116.284 116.284 117.653 -1.369 RESID 21 (N): C 177.526 177.526 177.640 -0.114 RESID 21 (N): CA 55.679 55.679 55.942 -0.263 RESID 21 (N): CB 37.657 37.657 38.142 -0.485 RESID 21 (N): H 8.518 8.518 8.343 0.175 RESID 22 (A): N 122.464 122.464 123.407 -0.943 RESID 22 (A): CA 54.486 54.486 55.184 -0.698 RESID 22 (A): CB 17.409 17.409 18.133 -0.724 RESID 22 (A): H 7.686 7.686 7.948 -0.262 RESID 23 (W): C 175.906 175.906 178.080 -2.174 RESID 23 (W): CA 58.118 58.118 59.995 -1.877 RESID 24 (V): N 118.364 118.364 119.505 -1.141 RESID 24 (V): C 178.306 178.306 177.460 0.846 RESID 24 (V): CA 66.121 66.121 65.777 0.344 RESID 24 (V): CB 30.675 30.675 31.796 -1.121 RESID 24 (V): H 8.211 8.211 8.196 0.015 RESID 25 (K): N 118.058 118.058 120.475 -2.417 RESID 25 (K): C 178.704 178.704 178.471 0.233 RESID 25 (K): CA 58.386 58.386 58.338 0.048 RESID 25 (K): CB 30.792 30.792 31.760 -0.968 RESID 25 (K): H 7.664 7.664 7.530 0.134 RESID 26 (V): C 177.469 177.469 177.934 -0.465 RESID 26 (V): CA 65.601 65.601 66.841 -1.240 RESID 27 (V): N 120.450 120.450 119.077 1.373 RESID 27 (V): C 179.017 179.017 177.764 1.253 RESID 27 (V): CA 65.332 65.332 66.239 -0.907 RESID 27 (V): H 7.267 7.267 7.344 -0.077 RESID 28 (E): N 120.013 120.013 118.941 1.072 RESID 28 (E): C 178.548 178.548 179.333 -0.785 RESID 28 (E): CA 58.829 58.829 59.402 -0.573 RESID 28 (E): CB 28.996 28.996 29.576 -0.580 RESID 28 (E): H 8.152 8.152 7.540 0.612 RESID 29 (E): N 116.341 116.341 117.696 -1.355 RESID 29 (E): C 178.425 178.425 178.573 -0.148 RESID 29 (E): CA 58.074 58.074 57.776 0.298 RESID 29 (E): CB 29.963 29.963 30.278 -0.315 RESID 29 (E): H 8.016 8.016 8.058 -0.042 RESID 30 (K): N 115.917 115.917 119.580 -3.663 RESID 30 (K): C 176.723 176.723 175.673 1.050 RESID 30 (K): CA 54.979 54.979 53.863 1.116 RESID 30 (K): CB 31.428 31.428 30.115 1.313 RESID 30 (K): H 8.305 8.305 8.269 0.036 RESID 31 (A): N 123.568 123.568 123.661 -0.093 RESID 31 (A): C 174.002 174.002 176.858 -2.856 RESID 31 (A): CA 52.659 52.659 54.460 -1.801 RESID 31 (A): CB 16.561 16.561 18.396 -1.835 RESID 31 (A): H 7.776 7.776 7.410 0.366 RESID 32 (F): N 113.734 113.734 116.296 -2.562 RESID 32 (F): C 174.655 174.655 174.474 0.181 RESID 32 (F): CA 57.609 57.609 56.097 1.512 RESID 32 (F): CB 36.684 36.684 38.243 -1.559 RESID 32 (F): H 7.165 7.165 8.329 -1.164 RESID 33 (S): N 114.771 114.771 117.943 -3.172 RESID 33 (S): C 173.330 173.330 174.615 -1.285 RESID 33 (S): CA 56.575 56.575 55.746 0.829 RESID 33 (S): CB 62.710 62.710 64.007 -1.297 RESID 33 (S): H 7.103 7.103 7.511 -0.408 RESID 34 (P): C 178.587 178.587 177.990 0.597 RESID 34 (P): CA 65.758 65.758 65.201 0.557 RESID 34 (P): CB 30.853 30.853 31.677 -0.824 RESID 35 (E): N 116.146 116.146 117.670 -1.524 RESID 35 (E): C 177.344 177.344 178.670 -1.326 RESID 35 (E): CA 58.325 58.325 58.584 -0.259 RESID 35 (E): CB 28.896 28.896 28.791 0.105 RESID 35 (E): H 8.524 8.524 7.846 0.678 RESID 36 (V): N 117.234 117.234 119.902 -2.668 RESID 36 (V): C 176.812 176.812 177.707 -0.895 RESID 36 (V): CA 64.662 64.662 66.089 -1.427 RESID 36 (V): CB 30.815 30.815 31.652 -0.838 RESID 36 (V): H 8.182 8.182 7.935 0.247 RESID 37 (I): N 119.576 119.576 120.417 -0.841 RESID 37 (I): C 175.364 175.364 174.951 0.413 RESID 37 (I): CA 67.294 67.294 67.098 0.196 RESID 37 (I): CB 34.073 34.073 35.532 -1.459 RESID 37 (I): H 7.438 7.438 7.508 -0.070 RESID 38 (P): C 180.208 180.208 178.905 1.303 RESID 38 (P): CA 64.949 64.949 66.012 -1.063 RESID 38 (P): CB 29.647 29.647 31.374 -1.727 RESID 39 (M): N 116.366 116.366 116.920 -0.554 RESID 39 (M): C 177.328 177.328 178.525 -1.197 RESID 39 (M): CA 57.774 57.774 57.507 0.267 RESID 39 (M): CB 31.107 31.107 31.727 -0.620 RESID 39 (M): H 7.018 7.018 7.567 -0.549 RESID 40 (F): N 120.980 120.980 121.202 -0.222 RESID 40 (F): C 178.739 178.739 177.598 1.141 RESID 40 (F): CA 61.458 61.458 61.472 -0.014 RESID 40 (F): CB 37.615 37.615 38.785 -1.170 RESID 40 (F): H 8.748 8.748 9.009 -0.261 RESID 41 (S): N 114.837 114.837 114.929 -0.092 RESID 41 (S): C 175.784 175.784 176.319 -0.535 RESID 41 (S): CA 61.979 61.979 61.419 0.560 RESID 41 (S): H 8.327 8.327 8.073 0.254 RESID 42 (A): N 122.409 122.409 123.884 -1.475 RESID 42 (A): C 180.423 180.423 180.389 0.034 RESID 42 (A): CA 54.191 54.191 54.677 -0.486 RESID 42 (A): CB 17.418 17.418 18.664 -1.246 RESID 42 (A): H 7.703 7.703 7.506 0.197 RESID 43 (L): C 176.663 176.663 178.214 -1.551 RESID 43 (L): CA 55.701 55.701 56.854 -1.153 RESID 44 (S): N 109.630 109.630 112.212 -2.582 RESID 44 (S): C 174.789 174.789 173.367 1.422 RESID 44 (S): CA 57.060 57.060 57.272 -0.212 RESID 44 (S): CB 62.801 62.801 62.282 0.519 RESID 44 (S): H 7.083 7.083 7.505 -0.422 RESID 45 (E): N 125.573 125.573 122.603 2.970 RESID 45 (E): C 178.209 178.209 177.778 0.431 RESID 45 (E): CA 57.828 57.828 57.697 0.131 RESID 45 (E): CB 28.286 28.286 29.611 -1.325 RESID 45 (E): H 7.005 7.005 7.152 -0.147 RESID 46 (G): N 115.883 115.883 112.202 3.681 RESID 46 (G): C 174.335 174.335 173.736 0.599 RESID 46 (G): CA 45.438 45.438 45.251 0.188 RESID 46 (G): H 9.218 9.218 8.553 0.665 RESID 47 (A): N 120.289 120.289 124.795 -4.506 RESID 47 (A): C 178.457 178.457 177.211 1.246 RESID 47 (A): CA 52.699 52.699 52.042 0.657 RESID 47 (A): CB 19.300 19.300 19.449 -0.149 RESID 47 (A): H 7.425 7.425 7.485 -0.060 RESID 48 (T): N 109.456 109.456 116.018 -6.562 RESID 48 (T): C 174.625 174.625 174.749 -0.124 RESID 48 (T): CA 59.497 59.497 60.236 -0.739 RESID 48 (T): CB 68.913 68.913 68.514 0.399 RESID 48 (T): H 8.714 8.714 8.043 0.671 RESID 49 (P): C 176.943 176.943 178.449 -1.506 RESID 49 (P): CA 66.751 66.751 66.320 0.430 RESID 49 (P): CB 29.736 29.736 31.672 -1.937 RESID 50 (Q): N 116.430 116.430 117.465 -1.035 RESID 50 (Q): C 178.919 178.919 177.790 1.129 RESID 50 (Q): CA 59.693 59.693 59.048 0.645 RESID 50 (Q): CB 28.084 28.084 27.960 0.124 RESID 50 (Q): H 8.343 8.343 8.479 -0.136 RESID 51 (D): N 120.777 120.777 120.678 0.099 RESID 51 (D): C 178.224 178.224 179.080 -0.856 RESID 51 (D): CA 57.243 57.243 57.365 -0.122 RESID 51 (D): CB 40.659 40.659 40.534 0.125 RESID 51 (D): H 7.911 7.911 7.713 0.198 RESID 52 (L): N 120.348 120.348 119.024 1.324 RESID 52 (L): C 178.982 178.982 178.810 0.172 RESID 52 (L): CA 57.719 57.719 58.213 -0.494 RESID 52 (L): CB 39.370 39.370 41.804 -2.434 RESID 52 (L): H 8.047 8.047 8.365 -0.318 RESID 53 (N): N 118.184 118.184 117.347 0.837 RESID 53 (N): C 178.149 178.149 177.480 0.669 RESID 53 (N): CA 56.040 56.040 55.870 0.170 RESID 53 (N): CB 36.716 36.716 37.341 -0.625 RESID 53 (N): H 8.598 8.598 8.450 0.148 RESID 54 (T): N 120.221 120.221 118.416 1.805 RESID 54 (T): C 177.093 177.093 176.798 0.295 RESID 54 (T): CA 66.747 66.747 66.819 -0.072 RESID 54 (T): CB 67.605 67.605 68.631 -1.026 RESID 54 (T): H 8.376 8.376 8.006 0.370 RESID 55 (M): N 120.351 120.351 119.512 0.839 RESID 55 (M): C 179.471 179.471 178.637 0.834 RESID 55 (M): CA 59.922 59.922 57.210 2.712 RESID 55 (M): CB 32.091 32.091 31.505 0.586 RESID 55 (M): H 7.899 7.899 7.996 -0.097 RESID 56 (L): N 121.056 121.056 120.280 0.776 RESID 56 (L): C 178.977 178.977 179.596 -0.619 RESID 56 (L): CA 57.792 57.792 57.796 -0.004 RESID 56 (L): CB 40.223 40.223 41.292 -1.069 RESID 56 (L): H 8.531 8.531 8.050 0.481 RESID 57 (N): N 116.462 116.462 118.229 -1.767 RESID 57 (N): C 177.102 177.102 178.125 -1.023 RESID 57 (N): CA 54.773 54.773 56.423 -1.650 RESID 57 (N): CB 37.592 37.592 38.609 -1.017 RESID 57 (N): H 8.376 8.376 8.601 -0.225 RESID 58 (T): N 111.759 111.759 115.878 -4.119 RESID 58 (T): C 174.958 174.958 175.528 -0.570 RESID 58 (T): CA 63.640 63.640 65.432 -1.792 RESID 58 (T): CB 69.069 69.069 69.426 -0.357 RESID 58 (T): H 7.485 7.485 7.779 -0.294 RESID 59 (V): N 120.111 120.111 116.117 3.994 RESID 59 (V): C 175.994 175.994 176.124 -0.130 RESID 59 (V): CA 62.564 62.564 59.732 2.832 RESID 59 (V): CB 30.523 30.523 30.758 -0.235 RESID 59 (V): H 7.304 7.304 7.547 -0.243 RESID 60 (G): N 113.268 113.268 111.082 2.186 RESID 60 (G): C 174.472 174.472 175.227 -0.755 RESID 60 (G): CA 44.892 44.892 47.166 -2.274 RESID 60 (G): H 8.192 8.192 7.460 0.732 RESID 61 (G): N 108.982 108.982 107.905 1.077 RESID 61 (G): C 173.931 173.931 175.325 -1.394 RESID 61 (G): CA 44.891 44.891 45.848 -0.957 RESID 61 (G): H 8.208 8.208 8.253 -0.045 RESID 62 (H): N 119.366 119.366 122.216 -2.850 RESID 62 (H): CA 55.375 55.375 55.725 -0.350 RESID 62 (H): CB 28.338 28.338 27.790 0.548 RESID 62 (H): H 8.250 8.250 7.611 0.639 RESID 63 (Q): N 120.109 120.109 124.273 -4.164 RESID 63 (Q): C 178.616 178.616 177.568 1.048 RESID 63 (Q): CA 60.120 60.120 59.732 0.388 RESID 63 (Q): CB 27.520 27.520 28.900 -1.380 RESID 63 (Q): H 8.314 8.314 7.967 0.347 RESID 64 (A): N 122.074 122.074 122.436 -0.362 RESID 64 (A): C 180.645 180.645 179.403 1.242 RESID 64 (A): CA 54.781 54.781 54.971 -0.190 RESID 64 (A): CB 16.830 16.830 18.081 -1.251 RESID 64 (A): H 8.641 8.641 8.587 0.054 RESID 65 (A): N 122.037 122.037 121.819 0.218 RESID 65 (A): C 179.165 179.165 179.315 -0.150 RESID 65 (A): CA 54.300 54.300 54.765 -0.465 RESID 65 (A): CB 17.403 17.403 18.232 -0.829 RESID 65 (A): H 7.947 7.947 8.067 -0.120 RESID 66 (M): N 115.905 115.905 119.095 -3.190 RESID 66 (M): C 179.427 179.427 178.138 1.289 RESID 66 (M): CA 56.210 56.210 58.130 -1.920 RESID 66 (M): CB 29.680 29.680 31.890 -2.210 RESID 66 (M): H 8.328 8.328 8.501 -0.173 RESID 67 (Q): N 120.620 120.620 119.354 1.266 RESID 67 (Q): C 178.381 178.381 178.365 0.016 RESID 67 (Q): CA 58.494 58.494 59.215 -0.721 RESID 67 (Q): CB 26.902 26.902 28.647 -1.745 RESID 67 (Q): H 8.177 8.177 8.200 -0.023 RESID 68 (M): N 119.708 119.708 118.759 0.949 RESID 68 (M): C 179.669 179.669 178.935 0.734 RESID 68 (M): CA 58.422 58.422 59.448 -1.026 RESID 68 (M): CB 31.717 31.717 32.759 -1.042 RESID 68 (M): H 7.565 7.565 7.749 -0.184 RESID 69 (L): N 123.233 123.233 119.862 3.371 RESID 69 (L): C 178.454 178.454 178.803 -0.349 RESID 69 (L): CA 58.509 58.509 57.978 0.531 RESID 69 (L): CB 40.712 40.712 41.247 -0.535 RESID 69 (L): H 8.292 8.292 8.407 -0.115 RESID 70 (K): N 119.545 119.545 120.416 -0.871 RESID 70 (K): C 178.891 178.891 178.722 0.169 RESID 70 (K): CA 59.369 59.369 60.361 -0.992 RESID 70 (K): CB 30.800 30.800 32.330 -1.530 RESID 70 (K): H 8.309 8.309 8.398 -0.089 RESID 71 (E): N 119.052 119.052 118.039 1.013 RESID 71 (E): C 179.463 179.463 179.536 -0.073 RESID 71 (E): CA 59.085 59.085 59.305 -0.220 RESID 71 (E): CB 28.395 28.395 29.586 -1.191 RESID 71 (E): H 8.167 8.167 7.965 0.202 RESID 72 (T): N 117.959 117.959 116.718 1.241 RESID 72 (T): C 175.916 175.916 176.346 -0.430 RESID 72 (T): CA 66.929 66.929 67.235 -0.306 RESID 72 (T): CB 68.245 68.245 68.721 -0.476 RESID 72 (T): H 7.798 7.798 7.714 0.084 RESID 73 (I): N 122.304 122.304 121.929 0.375 RESID 73 (I): C 176.862 176.862 177.557 -0.695 RESID 73 (I): CA 65.578 65.578 65.736 -0.158 RESID 73 (I): CB 37.005 37.005 37.784 -0.779 RESID 73 (I): H 8.264 8.264 8.680 -0.416 RESID 74 (N): N 116.969 116.969 118.690 -1.721 RESID 74 (N): C 178.642 178.642 177.188 1.454 RESID 74 (N): CA 55.608 55.608 56.836 -1.228 RESID 74 (N): CB 36.993 36.993 38.138 -1.145 RESID 74 (N): H 8.168 8.168 8.643 -0.475 RESID 75 (E): N 122.119 122.119 121.134 0.985 RESID 75 (E): C 179.549 179.549 178.806 0.743 RESID 75 (E): CA 58.922 58.922 59.038 -0.116 RESID 75 (E): CB 28.408 28.408 29.361 -0.953 RESID 75 (E): H 7.917 7.917 7.904 0.013 RESID 76 (E): N 120.864 120.864 118.873 1.991 RESID 76 (E): C 179.419 179.419 178.510 0.909 RESID 76 (E): CA 57.666 57.666 58.318 -0.652 RESID 76 (E): CB 26.090 26.090 28.278 -2.188 RESID 76 (E): H 8.093 8.093 8.141 -0.048 RESID 77 (A): N 124.313 124.313 121.289 3.024 RESID 77 (A): C 178.886 178.886 179.582 -0.696 RESID 77 (A): CA 54.409 54.409 54.861 -0.452 RESID 77 (A): CB 16.646 16.646 17.979 -1.333 RESID 77 (A): H 8.252 8.252 7.925 0.327 RESID 78 (A): N 119.677 119.677 120.574 -0.897 RESID 78 (A): C 181.363 181.363 179.725 1.638 RESID 78 (A): CA 54.216 54.216 54.926 -0.710 RESID 78 (A): CB 16.780 16.780 18.244 -1.464 RESID 78 (A): H 7.448 7.448 7.723 -0.275 RESID 79 (E): N 121.439 121.439 119.823 1.616 RESID 79 (E): C 178.435 178.435 178.093 0.342 RESID 79 (E): CA 58.108 58.108 58.586 -0.478 RESID 79 (E): CB 28.086 28.086 29.435 -1.349 RESID 79 (E): H 7.703 7.703 7.661 0.042 RESID 80 (W): N 121.542 121.542 121.394 0.148 RESID 80 (W): C 179.638 179.638 178.173 1.465 RESID 80 (W): CA 61.332 61.332 60.586 0.746 RESID 80 (W): CB 28.839 28.839 29.610 -0.771 RESID 80 (W): H 8.403 8.403 8.620 -0.217 RESID 81 (D): N 120.032 120.032 119.040 0.992 RESID 81 (D): C 178.560 178.560 178.231 0.329 RESID 81 (D): CA 57.136 57.136 57.180 -0.044 RESID 81 (D): CB 38.998 38.998 40.865 -1.867 RESID 81 (D): H 8.160 8.160 8.180 -0.019 RESID 82 (R): N 121.010 121.010 118.784 2.226 RESID 82 (R): C 178.218 178.218 178.283 -0.065 RESID 82 (R): CA 58.773 58.773 58.134 0.639 RESID 82 (R): CB 29.634 29.634 30.006 -0.372 RESID 82 (R): H 7.773 7.773 7.409 0.364 RESID 83 (L): N 117.073 117.073 115.188 1.885 RESID 83 (L): C 176.303 176.303 176.621 -0.318 RESID 83 (L): CA 54.728 54.728 56.167 -1.440 RESID 83 (L): CB 41.595 41.595 42.286 -0.691 RESID 83 (L): H 7.524 7.524 7.739 -0.215 RESID 84 (H): N 117.332 117.332 115.501 1.831 RESID 84 (H): CA 52.667 52.667 53.051 -0.384 RESID 84 (H): CB 26.492 26.492 28.650 -2.158 RESID 84 (H): H 7.605 7.605 7.849 -0.244 RESID 85 (P): C 177.121 177.121 176.384 0.737 RESID 85 (P): CA 62.693 62.693 62.337 0.357 RESID 85 (P): CB 30.970 30.970 32.404 -1.434 RESID 86 (V): N 121.026 121.026 121.620 -0.594 RESID 86 (V): C 176.285 176.285 174.774 1.511 RESID 86 (V): CA 61.702 61.702 62.863 -1.161 RESID 86 (V): CB 31.980 31.980 32.344 -0.364 RESID 86 (V): H 8.128 8.128 8.269 -0.141 RESID 87 (H): N 125.331 125.331 126.471 -1.140 RESID 87 (H): CA 55.413 55.413 55.448 -0.035 RESID 87 (H): CB 29.192 29.192 30.730 -1.538 RESID 87 (H): H 8.764 8.764 8.549 0.215 RESID 88 (A): N 127.669 127.669 127.681 -0.012 RESID 88 (A): C 177.486 177.486 177.662 -0.176 RESID 88 (A): CA 51.838 51.838 52.705 -0.867 RESID 88 (A): CB 18.382 18.382 19.122 -0.740 RESID 88 (A): H 8.390 8.390 8.592 -0.202 RESID 89 (G): N 109.329 109.329 108.940 0.389 RESID 89 (G): C 171.236 171.236 172.831 -1.595 RESID 89 (G): CA 43.948 43.948 44.197 -0.249 RESID 89 (G): H 7.941 7.941 8.205 -0.264 RESID 90 (P): C 176.958 176.958 176.262 0.696 RESID 90 (P): CA 62.511 62.511 62.857 -0.346 RESID 90 (P): CB 31.228 31.228 32.592 -1.363 RESID 91 (I): N 122.182 122.182 116.841 5.341 RESID 91 (I): C 175.783 175.783 175.853 -0.070 RESID 91 (I): CA 59.715 59.715 60.030 -0.315 RESID 91 (I): CB 37.690 37.690 38.925 -1.235 RESID 91 (I): H 8.241 8.241 7.959 0.282 RESID 92 (A): N 130.752 130.752 129.676 1.076 RESID 92 (A): C 175.049 175.049 177.125 -2.076 RESID 92 (A): CA 50.053 50.053 50.908 -0.855 RESID 92 (A): CB 17.025 17.025 18.299 -1.274 RESID 92 (A): H 8.263 8.263 8.858 -0.595 RESID 93 (P): C 178.175 178.175 177.237 0.938 RESID 93 (P): CA 63.531 63.531 64.585 -1.054 RESID 93 (P): CB 30.598 30.598 31.827 -1.229 RESID 94 (G): N 112.274 112.274 103.955 8.319 RESID 94 (G): C 174.269 174.269 173.947 0.322 RESID 94 (G): CA 44.950 44.950 45.046 -0.096 RESID 94 (G): H 8.613 8.613 8.476 0.137 RESID 95 (Q): N 120.049 120.049 119.393 0.656 RESID 95 (Q): C 175.195 175.195 174.926 0.269 RESID 95 (Q): CA 54.181 54.181 54.815 -0.634 RESID 95 (Q): CB 28.964 28.964 31.809 -2.845 RESID 95 (Q): H 7.788 7.788 7.894 -0.106 RESID 96 (M): N 121.542 121.542 120.944 0.598 RESID 96 (M): C 176.075 176.075 175.329 0.746 RESID 96 (M): CA 54.302 54.302 54.752 -0.451 RESID 96 (M): CB 33.487 33.487 34.956 -1.469 RESID 96 (M): H 8.414 8.414 8.484 -0.070 RESID 97 (R): N 123.895 123.895 126.347 -2.452 RESID 97 (R): C 174.886 174.886 175.892 -1.006 RESID 97 (R): CA 54.851 54.851 56.341 -1.490 RESID 97 (R): CB 29.102 29.102 31.221 -2.119 RESID 97 (R): H 8.668 8.668 8.582 0.086 RESID 98 (E): N 123.454 123.454 124.841 -1.387 RESID 98 (E): C 174.698 174.698 175.269 -0.571 RESID 98 (E): CA 53.934 53.934 54.863 -0.929 RESID 98 (E): CB 28.870 28.870 29.771 -0.901 RESID 98 (E): H 8.640 8.640 8.751 -0.111 RESID 99 (P): C 177.310 177.310 176.466 0.844 RESID 99 (P): CA 62.255 62.255 62.060 0.195 RESID 100 (R): N 122.249 122.249 120.894 1.355 RESID 100 (R): C 178.541 178.541 178.521 0.020 RESID 100 (R): CA 52.791 52.791 54.636 -1.845 RESID 100 (R): CB 29.651 29.651 31.765 -2.114 RESID 100 (R): H 9.705 9.705 8.479 1.226 RESID 101 (G): N 117.171 117.171 108.840 8.331 RESID 101 (G): C 176.082 176.082 175.971 0.111 RESID 101 (G): CA 47.978 47.978 47.535 0.443 RESID 101 (G): H 11.576 11.576 9.243 2.333 RESID 102 (S): N 115.107 115.107 115.993 -0.886 RESID 102 (S): C 176.928 176.928 176.057 0.871 RESID 102 (S): CA 60.505 60.505 61.357 -0.852 RESID 102 (S): CB 61.273 61.273 62.415 -1.142 RESID 102 (S): H 9.200 9.200 8.468 0.732 RESID 103 (D): N 123.327 123.327 123.300 0.027 RESID 103 (D): C 179.792 179.792 177.994 1.798 RESID 103 (D): CA 56.436 56.436 57.081 -0.645 RESID 103 (D): CB 40.660 40.660 40.425 0.235 RESID 103 (D): H 7.313 7.313 7.400 -0.087 RESID 104 (I): N 126.089 126.089 118.995 7.094 RESID 104 (I): C 172.708 172.708 176.509 -3.801 RESID 104 (I): CA 65.268 65.268 63.993 1.275 RESID 104 (I): CB 35.733 35.733 37.416 -1.683 RESID 104 (I): H 7.376 7.376 7.428 -0.052 RESID 105 (A): N 112.574 112.574 118.398 -5.824 RESID 105 (A): C 177.245 177.245 176.974 0.271 RESID 105 (A): CA 50.158 50.158 51.579 -1.421 RESID 105 (A): CB 17.583 17.583 19.261 -1.678 RESID 105 (A): H 6.905 6.905 7.561 -0.656 RESID 106 (G): N 102.545 102.545 105.701 -3.156 RESID 106 (G): C 173.806 173.806 175.519 -1.713 RESID 106 (G): CA 44.935 44.935 46.105 -1.170 RESID 106 (G): H 6.901 6.901 7.341 -0.440 RESID 107 (T): N 113.545 113.545 115.691 -2.146 RESID 107 (T): C 176.994 176.994 175.578 1.416 RESID 107 (T): CA 63.491 63.491 65.126 -1.635 RESID 107 (T): CB 68.163 68.163 68.852 -0.689 RESID 107 (T): H 8.167 8.167 7.877 0.290 RESID 108 (T): N 106.587 106.587 114.593 -8.006 RESID 108 (T): C 173.286 173.286 173.470 -0.184 RESID 108 (T): CA 60.644 60.644 61.830 -1.186 RESID 108 (T): CB 68.841 68.841 69.584 -0.743 RESID 108 (T): H 7.078 7.078 7.627 -0.549 RESID 109 (S): N 112.545 112.545 116.910 -4.365 RESID 109 (S): C 174.072 174.072 173.229 0.843 RESID 109 (S): CA 53.759 53.759 57.035 -3.276 RESID 109 (S): CB 65.925 65.925 64.905 1.020 RESID 109 (S): H 7.063 7.063 7.925 -0.862 RESID 110 (T): N 113.000 113.000 114.143 -1.143 RESID 110 (T): C 175.876 175.876 175.637 0.239 RESID 110 (T): CA 59.109 59.109 60.568 -1.459 RESID 110 (T): CB 70.769 70.769 69.987 0.781 RESID 110 (T): H 8.787 8.787 8.159 0.628 RESID 111 (L): N 122.955 122.955 123.363 -0.408 RESID 111 (L): C 178.190 178.190 178.385 -0.195 RESID 111 (L): CA 57.509 57.509 58.752 -1.242 RESID 111 (L): CB 39.984 39.984 41.352 -1.368 RESID 111 (L): H 8.744 8.744 8.467 0.277 RESID 112 (Q): N 116.038 116.038 118.640 -2.602 RESID 112 (Q): C 179.694 179.694 178.042 1.652 RESID 112 (Q): CA 59.104 59.104 59.081 0.023 RESID 112 (Q): CB 26.831 26.831 27.840 -1.009 RESID 112 (Q): H 8.087 8.087 8.738 -0.651 RESID 113 (E): N 121.141 121.141 119.562 1.579 RESID 113 (E): C 177.739 177.739 178.922 -1.183 RESID 113 (E): CA 58.363 58.363 59.053 -0.690 RESID 113 (E): CB 28.268 28.268 29.083 -0.815 RESID 113 (E): H 7.597 7.597 7.610 -0.013 RESID 114 (Q): N 118.191 118.191 119.313 -1.122 RESID 114 (Q): C 178.242 178.242 178.674 -0.432 RESID 114 (Q): CA 59.584 59.584 59.403 0.181 RESID 114 (Q): CB 26.944 26.944 29.002 -2.058 RESID 114 (Q): H 7.939 7.939 8.086 -0.147 RESID 115 (I): N 118.450 118.450 120.049 -1.599 RESID 115 (I): C 179.560 179.560 178.156 1.404 RESID 115 (I): CA 65.128 65.128 65.002 0.126 RESID 115 (I): CB 37.374 37.374 37.752 -0.378 RESID 115 (I): H 8.568 8.568 8.664 -0.096 RESID 116 (G): N 111.333 111.333 108.307 3.026 RESID 116 (G): C 176.068 176.068 175.677 0.391 RESID 116 (G): CA 46.753 46.753 47.131 -0.378 RESID 116 (G): H 8.096 8.096 8.286 -0.190 RESID 117 (W): N 121.898 121.898 122.541 -0.643 RESID 117 (W): C 178.922 178.922 178.983 -0.061 RESID 117 (W): CA 61.621 61.621 59.286 2.335 RESID 117 (W): CB 26.857 26.857 29.151 -2.294 RESID 117 (W): H 8.209 8.209 7.872 0.337 RESID 118 (M): N 116.542 116.542 117.526 -0.984 RESID 118 (M): C 177.388 177.388 177.199 0.189 RESID 118 (M): CA 59.236 59.236 58.802 0.434 RESID 118 (M): CB 33.926 33.926 33.095 0.831 RESID 118 (M): H 8.444 8.444 8.270 0.174 RESID 119 (T): N 105.059 105.059 107.922 -2.863 RESID 119 (T): C 173.698 173.698 175.140 -1.442 RESID 119 (T): CA 60.733 60.733 61.565 -0.832 RESID 119 (T): CB 69.513 69.513 69.404 0.109 RESID 119 (T): H 7.846 7.846 7.844 0.002 RESID 120 (H): N 123.771 123.771 123.195 0.576 RESID 120 (H): CA 56.833 56.833 57.198 -0.365 RESID 120 (H): CB 28.064 28.064 30.778 -2.714 RESID 120 (H): H 7.164 7.164 7.780 -0.616 RESID 121 (N): N 119.903 119.903 118.920 0.983 RESID 121 (N): C 172.676 172.676 173.895 -1.219 RESID 121 (N): CA 48.856 48.856 50.718 -1.862 RESID 121 (N): CB 39.097 39.097 38.256 0.841 RESID 121 (N): H 7.343 7.343 8.399 -1.056 RESID 123 (P): C 177.534 177.534 176.287 1.247 RESID 123 (P): CA 63.741 63.741 62.811 0.930 RESID 123 (P): CB 31.775 31.775 32.175 -0.400 RESID 124 (I): N 122.849 122.849 122.115 0.734 RESID 124 (I): C 176.283 176.283 174.760 1.523 RESID 124 (I): CA 58.730 58.730 57.228 1.502 RESID 124 (I): CB 37.233 37.233 38.045 -0.812 RESID 124 (I): H 8.169 8.169 8.597 -0.428 RESID 125 (P): C 176.868 176.868 177.066 -0.198 RESID 125 (P): CA 62.385 62.385 62.000 0.385 RESID 125 (P): CB 27.782 27.782 29.837 -2.055 RESID 126 (V): N 116.294 116.294 119.023 -2.729 RESID 126 (V): C 176.590 176.590 177.224 -0.634 RESID 126 (V): CA 65.363 65.363 65.590 -0.227 RESID 126 (V): CB 29.835 29.835 30.672 -0.837 RESID 126 (V): H 8.970 8.970 8.033 0.937 RESID 127 (G): N 106.447 106.447 108.279 -1.832 RESID 127 (G): C 174.703 174.703 175.630 -0.927 RESID 127 (G): CA 46.749 46.749 47.242 -0.493 RESID 127 (G): H 7.652 7.652 8.350 -0.698 RESID 128 (E): N 121.623 121.623 122.046 -0.423 RESID 128 (E): C 179.564 179.564 178.787 0.777 RESID 128 (E): CA 57.803 57.803 58.969 -1.167 RESID 128 (E): CB 28.431 28.431 29.477 -1.046 RESID 128 (E): H 7.487 7.487 7.567 -0.080 RESID 129 (I): N 121.512 121.512 120.084 1.428 RESID 129 (I): C 176.160 176.160 177.323 -1.163 RESID 129 (I): CA 64.812 64.812 64.967 -0.155 RESID 129 (I): CB 37.048 37.048 37.578 -0.530 RESID 129 (I): H 7.989 7.989 7.937 0.052 RESID 130 (Y): N 117.173 117.173 119.466 -2.293 RESID 130 (Y): C 178.253 178.253 177.090 1.163 RESID 130 (Y): CA 55.781 55.781 59.827 -4.046 RESID 130 (Y): CB 35.821 35.821 37.799 -1.978 RESID 130 (Y): H 7.165 7.165 7.639 -0.474 RESID 131 (K): N 116.783 116.783 119.345 -2.562 RESID 131 (K): C 177.704 177.704 178.918 -1.214 RESID 131 (K): CA 59.987 59.987 59.744 0.243 RESID 131 (K): CB 31.065 31.065 32.123 -1.058 RESID 131 (K): H 7.893 7.893 7.787 0.106 RESID 132 (R): N 118.109 118.109 119.078 -0.969 RESID 132 (R): C 179.163 179.163 178.989 0.174 RESID 132 (R): CA 59.443 59.443 59.338 0.105 RESID 132 (R): CB 28.311 28.311 29.689 -1.378 RESID 132 (R): H 7.444 7.444 7.812 -0.368 RESID 133 (W): N 122.208 122.208 119.562 2.646 RESID 133 (W): C 178.412 178.412 178.964 -0.552 RESID 133 (W): CA 57.982 57.982 59.032 -1.050 RESID 133 (W): CB 28.473 28.473 28.312 0.161 RESID 133 (W): H 7.848 7.848 7.599 0.249 RESID 134 (I): N 119.377 119.377 120.016 -0.639 RESID 134 (I): C 178.229 178.229 178.279 -0.050 RESID 134 (I): CA 64.967 64.967 65.803 -0.836 RESID 134 (I): CB 36.899 36.899 37.482 -0.583 RESID 134 (I): H 8.366 8.366 7.922 0.444 RESID 135 (I): N 121.583 121.583 120.043 1.540 RESID 135 (I): C 178.458 178.458 178.093 0.365 RESID 135 (I): CA 65.759 65.759 65.412 0.347 RESID 135 (I): CB 36.560 36.560 37.641 -1.081 RESID 135 (I): H 8.721 8.721 8.164 0.557 RESID 136 (L): N 122.910 122.910 120.935 1.975 RESID 136 (L): C 180.667 180.667 179.161 1.506 RESID 136 (L): CA 58.390 58.390 57.768 0.622 RESID 136 (L): CB 40.278 40.278 40.708 -0.430 RESID 136 (L): H 8.195 8.195 8.287 -0.092 RESID 137 (G): N 108.295 108.295 106.916 1.379 RESID 137 (G): C 175.559 175.559 176.361 -0.802 RESID 137 (G): CA 47.061 47.061 47.176 -0.115 RESID 137 (G): H 8.105 8.105 8.028 0.077 RESID 138 (L): N 123.082 123.082 122.328 0.754 RESID 138 (L): C 178.850 178.850 178.565 0.285 RESID 138 (L): CA 57.568 57.568 57.793 -0.225 RESID 138 (L): CB 40.986 40.986 41.477 -0.491 RESID 138 (L): H 9.333 9.333 8.262 1.071 RESID 139 (N): N 117.938 117.938 117.835 0.103 RESID 139 (N): C 177.742 177.742 177.610 0.132 RESID 139 (N): CA 56.583 56.583 56.831 -0.248 RESID 139 (N): CB 38.574 38.574 38.577 -0.003 RESID 139 (N): H 8.607 8.607 8.386 0.221 RESID 140 (K): N 119.634 119.634 120.025 -0.391 RESID 140 (K): C 178.941 178.941 179.228 -0.287 RESID 140 (K): CA 59.532 59.532 59.378 0.154 RESID 140 (K): CB 31.590 31.590 32.442 -0.852 RESID 140 (K): H 7.489 7.489 7.591 -0.102 RESID 141 (I): N 120.495 120.495 120.231 0.264 RESID 141 (I): C 178.242 178.242 178.366 -0.124 RESID 141 (I): CA 64.715 64.715 65.220 -0.505 RESID 141 (I): CB 37.361 37.361 38.107 -0.746 RESID 141 (I): H 7.820 7.820 7.959 -0.139 RESID 142 (V): N 118.963 118.963 118.604 0.359 RESID 142 (V): C 178.837 178.837 177.416 1.421 RESID 142 (V): CA 65.102 65.102 65.563 -0.461 RESID 142 (V): CB 30.802 30.802 31.397 -0.595 RESID 142 (V): H 8.420 8.420 8.184 0.236 RESID 143 (R): N 118.110 118.110 118.550 -0.440 RESID 143 (R): C 177.905 177.905 178.360 -0.455 RESID 143 (R): CA 58.020 58.020 58.763 -0.743 RESID 143 (R): CB 29.103 29.103 30.372 -1.269 RESID 143 (R): H 7.513 7.513 7.908 -0.395 RESID 144 (M): N 118.063 118.063 116.472 1.591 RESID 144 (M): CA 57.002 57.002 57.124 -0.122 RESID 144 (M): CB 31.937 31.937 32.893 -0.956 RESID 144 (M): H 7.708 7.708 7.751 -0.043 RESID 150 (I): C 175.950 175.950 177.519 -1.569 RESID 150 (I): CA 54.937 54.937 64.846 -9.909 RESID 151 (L): N 121.739 121.739 119.232 2.507 RESID 151 (L): C 179.081 179.081 177.270 1.811 RESID 151 (L): CA 57.887 57.887 57.161 0.726 RESID 151 (L): CB 40.276 40.276 41.996 -1.720 RESID 151 (L): H 8.088 8.088 7.884 0.204 RESID 152 (D): N 116.919 116.919 116.598 0.321 RESID 152 (D): CA 54.733 54.733 53.251 1.482 RESID 152 (D): CB 37.577 37.577 41.464 -3.887 RESID 152 (D): H 8.280 8.280 8.359 -0.079 RESID 154 (R): C 175.767 175.767 175.288 0.479 RESID 154 (R): CA 53.765 53.765 53.621 0.144 RESID 154 (R): CB 31.828 31.828 33.275 -1.447 RESID 155 (Q): N 127.597 127.597 125.857 1.740 RESID 155 (Q): C 177.138 177.138 175.037 2.101 RESID 155 (Q): CA 55.402 55.402 55.896 -0.494 RESID 155 (Q): CB 26.369 26.369 29.410 -3.041 RESID 155 (Q): H 7.702 7.702 7.749 -0.047 RESID 156 (G): N 116.971 116.971 112.647 4.324 RESID 156 (G): C 173.487 173.487 175.034 -1.547 RESID 156 (G): CA 44.620 44.620 43.034 1.586 RESID 156 (G): H 9.766 9.766 8.489 1.277 RESID 157 (P): C 177.024 177.024 177.185 -0.161 RESID 157 (P): CA 65.236 65.236 64.669 0.567 RESID 158 (K): N 115.398 115.398 115.438 -0.040 RESID 158 (K): C 175.647 175.647 175.716 -0.069 RESID 158 (K): CA 53.552 53.552 55.065 -1.513 RESID 158 (K): CB 31.288 31.288 32.786 -1.498 RESID 158 (K): H 8.449 8.449 7.951 0.498 RESID 159 (E): N 126.015 126.015 122.033 3.982 RESID 159 (E): C 174.613 174.613 174.899 -0.286 RESID 159 (E): CA 53.094 53.094 53.572 -0.477 RESID 159 (E): CB 30.960 30.960 30.232 0.728 RESID 159 (E): H 6.965 6.965 7.565 -0.600 RESID 160 (P): C 177.549 177.549 177.077 0.472 RESID 160 (P): CA 62.981 62.981 63.160 -0.179 RESID 160 (P): CB 31.569 31.569 32.136 -0.567 RESID 161 (F): N 128.330 128.330 124.972 3.358 RESID 161 (F): C 176.802 176.802 176.913 -0.111 RESID 161 (F): CA 62.509 62.509 62.324 0.185 RESID 161 (F): CB 38.425 38.425 39.747 -1.322 RESID 161 (F): H 9.365 9.365 9.161 0.204 RESID 162 (R): N 115.935 115.935 117.362 -1.427 RESID 162 (R): C 177.306 177.306 177.151 0.155 RESID 162 (R): CA 59.309 59.309 59.091 0.218 RESID 162 (R): CB 28.973 28.973 28.973 0.000 RESID 162 (R): H 8.955 8.955 8.489 0.466 RESID 163 (D): N 119.341 119.341 120.848 -1.507 RESID 163 (D): C 178.200 178.200 178.061 0.139 RESID 163 (D): CA 56.673 56.673 56.922 -0.249 RESID 163 (D): CB 39.404 39.404 40.650 -1.246 RESID 163 (D): H 6.915 6.915 7.763 -0.848 RESID 164 (Y): N 124.517 124.517 122.111 2.406 RESID 164 (Y): C 176.010 176.010 176.895 -0.885 RESID 164 (Y): CA 59.022 59.022 61.312 -2.290 RESID 164 (Y): CB 37.334 37.334 38.067 -0.733 RESID 164 (Y): H 7.449 7.449 7.611 -0.162 RESID 165 (V): N 120.308 120.308 118.967 1.341 RESID 165 (V): C 177.809 177.809 177.869 -0.060 RESID 165 (V): CA 66.119 66.119 66.817 -0.698 RESID 165 (V): CB 30.516 30.516 31.051 -0.535 RESID 165 (V): H 8.233 8.233 8.002 0.231 RESID 166 (D): N 118.556 118.556 119.587 -1.031 RESID 166 (D): C 178.967 178.967 179.014 -0.047 RESID 166 (D): CA 57.397 57.397 57.473 -0.076 RESID 166 (D): CB 40.402 40.402 40.122 0.280 RESID 166 (D): H 7.477 7.477 7.800 -0.323 RESID 167 (R): N 119.305 119.305 119.663 -0.358 RESID 167 (R): C 179.130 179.130 178.672 0.458 RESID 167 (R): CA 59.632 59.632 59.589 0.043 RESID 167 (R): CB 29.301 29.301 30.280 -0.979 RESID 167 (R): H 7.763 7.763 7.953 -0.190 RESID 168 (F): N 124.615 124.615 121.447 3.168 RESID 168 (F): CA 61.879 61.879 61.795 0.084 RESID 168 (F): H 8.964 8.964 8.570 0.394 RESID 193 (N): C 175.073 175.073 173.963 1.110 RESID 193 (N): CA 52.412 52.412 53.445 -1.033 RESID 193 (N): CB 37.527 37.527 40.329 -2.802 RESID 194 (A): N 124.930 124.930 122.488 2.442 RESID 194 (A): C 175.707 175.707 176.195 -0.488 RESID 194 (A): CA 51.299 51.299 51.963 -0.664 RESID 194 (A): CB 17.885 17.885 19.634 -1.749 RESID 194 (A): H 7.170 7.170 7.453 -0.283 RESID 195 (N): N 119.594 119.594 117.862 1.732 RESID 195 (N): C 172.979 172.979 175.319 -2.340 RESID 195 (N): CA 50.967 50.967 51.799 -0.832 RESID 195 (N): CB 34.808 34.808 37.310 -2.502 RESID 195 (N): H 8.983 8.983 8.229 0.754 RESID 196 (P): C 178.957 178.957 178.104 0.853 RESID 196 (P): CA 66.313 66.313 66.254 0.059 RESID 196 (P): CB 31.188 31.188 31.764 -0.576 RESID 197 (D): N 115.874 115.874 117.309 -1.435 RESID 197 (D): C 179.114 179.114 178.541 0.573 RESID 197 (D): CA 56.882 56.882 56.594 0.288 RESID 197 (D): CB 40.320 40.320 40.360 -0.040 RESID 197 (D): H 7.625 7.625 8.616 -0.991 RESID 198 (C): N 116.924 116.924 119.803 -2.879 RESID 198 (C): C 176.465 176.465 176.112 0.353 RESID 198 (C): CA 63.169 63.169 61.551 1.618 RESID 198 (C): CB 27.167 27.167 28.140 -0.973 RESID 198 (C): H 8.464 8.464 9.199 -0.735 RESID 199 (K): N 122.133 122.133 121.327 0.806 RESID 199 (K): C 178.115 178.115 178.333 -0.218 RESID 199 (K): CA 60.964 60.964 60.166 0.798 RESID 199 (K): CB 31.361 31.361 32.300 -0.939 RESID 199 (K): H 9.412 9.412 8.507 0.905 RESID 200 (T): N 113.262 113.262 115.233 -1.971 RESID 200 (T): C 176.415 176.415 176.375 0.040 RESID 200 (T): CA 66.219 66.219 66.087 0.133 RESID 200 (T): CB 68.297 68.297 68.728 -0.431 RESID 200 (T): H 7.494 7.494 7.538 -0.044 RESID 201 (I): N 122.732 122.732 120.793 1.939 RESID 201 (I): C 178.415 178.415 177.891 0.524 RESID 201 (I): CA 63.967 63.967 64.205 -0.238 RESID 201 (I): CB 37.242 37.242 37.788 -0.546 RESID 201 (I): H 6.728 6.728 7.121 -0.393 RESID 202 (L): N 119.251 119.251 120.354 -1.103 RESID 202 (L): C 180.658 180.658 178.931 1.727 RESID 202 (L): CA 57.064 57.064 57.703 -0.639 RESID 202 (L): CB 40.987 40.987 41.418 -0.431 RESID 202 (L): H 8.385 8.385 8.465 -0.080 RESID 203 (K): N 119.240 119.240 118.594 0.646 RESID 203 (K): C 178.347 178.347 177.091 1.256 RESID 203 (K): CA 58.297 58.297 57.956 0.341 RESID 203 (K): CB 30.704 30.704 32.535 -1.831 RESID 203 (K): H 8.395 8.395 8.464 -0.069 RESID 204 (A): N 120.584 120.584 121.090 -0.506 RESID 204 (A): C 178.811 178.811 177.585 1.226 RESID 204 (A): CA 52.939 52.939 51.772 1.167 RESID 204 (A): CB 17.462 17.462 19.314 -1.851 RESID 204 (A): H 7.115 7.115 7.421 -0.306 RESID 205 (L): N 118.684 118.684 120.167 -1.483 RESID 205 (L): C 178.468 178.468 177.802 0.666 RESID 205 (L): CA 55.890 55.890 54.035 1.855 RESID 205 (L): CB 41.404 41.404 42.823 -1.419 RESID 205 (L): H 7.352 7.352 7.183 0.169 RESID 206 (G): N 104.984 104.984 107.454 -2.470 RESID 206 (G): C 171.732 171.732 175.024 -3.292 RESID 206 (G): CA 43.912 43.912 44.122 -0.210 RESID 206 (G): H 7.381 7.381 8.428 -1.047 RESID 207 (P): C 178.227 178.227 177.612 0.615 RESID 207 (P): CA 63.017 63.017 63.931 -0.914 RESID 207 (P): CB 30.945 30.945 32.105 -1.159 RESID 208 (G): N 110.320 110.320 107.007 3.313 RESID 208 (G): C 174.622 174.622 173.584 1.038 RESID 208 (G): CA 44.911 44.911 44.454 0.457 RESID 208 (G): H 8.686 8.686 8.291 0.395 RESID 209 (A): N 123.707 123.707 126.391 -2.684 RESID 209 (A): C 177.737 177.737 177.706 0.031 RESID 209 (A): CA 52.003 52.003 52.372 -0.369 RESID 209 (A): CB 18.744 18.744 19.367 -0.623 RESID 209 (A): H 7.150 7.150 7.804 -0.654 RESID 210 (T): N 113.619 113.619 115.483 -1.864 RESID 210 (T): C 175.876 175.876 176.346 -0.470 RESID 210 (T): CA 60.024 60.024 61.027 -1.003 RESID 210 (T): CB 70.901 70.901 70.828 0.073 RESID 210 (T): H 8.527 8.527 8.155 0.372 RESID 211 (L): N 122.955 122.955 121.656 1.299 RESID 211 (L): C 179.156 179.156 178.666 0.490 RESID 211 (L): CA 57.708 57.708 58.264 -0.556 RESID 211 (L): CB 40.105 40.105 41.243 -1.138 RESID 211 (L): H 8.744 8.744 8.490 0.254 RESID 212 (E): N 117.895 117.895 120.106 -2.211 RESID 212 (E): C 179.562 179.562 178.699 0.863 RESID 212 (E): CA 59.890 59.890 59.775 0.115 RESID 212 (E): CB 28.175 28.175 29.147 -0.972 RESID 212 (E): H 8.475 8.475 8.705 -0.230 RESID 213 (E): N 120.952 120.952 120.022 0.930 RESID 213 (E): C 180.145 180.145 178.849 1.296 RESID 213 (E): CA 58.972 58.972 59.261 -0.289 RESID 213 (E): CB 28.702 28.702 29.495 -0.793 RESID 213 (E): H 7.697 7.697 7.545 0.152 RESID 214 (M): N 120.336 120.336 118.962 1.374 RESID 214 (M): C 177.479 177.479 178.455 -0.976 RESID 214 (M): CA 59.799 59.799 59.689 0.110 RESID 214 (M): CB 32.189 32.189 32.637 -0.448 RESID 214 (M): H 8.425 8.425 8.410 0.015 RESID 215 (M): N 117.288 117.288 119.615 -2.327 RESID 215 (M): C 179.727 179.727 178.198 1.529 RESID 215 (M): CA 58.940 58.940 58.395 0.545 RESID 215 (M): CB 31.779 31.779 32.069 -0.290 RESID 215 (M): H 8.724 8.724 8.387 0.337 RESID 216 (T): N 117.071 117.071 115.102 1.969 RESID 216 (T): C 176.723 176.723 176.932 -0.209 RESID 216 (T): CA 66.075 66.075 66.253 -0.178 RESID 216 (T): CB 68.086 68.086 68.743 -0.657 RESID 216 (T): H 8.249 8.249 7.978 0.271 RESID 217 (A): N 123.326 123.326 124.501 -1.175 RESID 217 (A): C 179.598 179.598 178.431 1.167 RESID 217 (A): CA 54.428 54.428 54.356 0.072 RESID 217 (A): CB 18.026 18.026 18.552 -0.526 RESID 217 (A): H 7.888 7.888 8.062 -0.174 RESID 218 (C): N 111.345 111.345 115.950 -4.605 RESID 218 (C): C 175.569 175.569 173.844 1.725 RESID 218 (C): CA 59.945 59.945 58.282 1.663 RESID 218 (C): CB 27.627 27.627 28.450 -0.823 RESID 218 (C): H 7.323 7.323 7.675 -0.352 RESID 219 (Q): N 122.489 122.489 121.455 1.034 RESID 219 (Q): C 176.515 176.515 176.443 0.072 RESID 219 (Q): CA 57.867 57.867 56.799 1.068 RESID 219 (Q): CB 27.685 27.685 28.087 -0.402 RESID 219 (Q): H 7.449 7.449 7.380 0.069 RESID 220 (G): N 109.961 109.961 112.666 -2.705 RESID 220 (G): C 174.537 174.537 174.027 0.510 RESID 220 (G): CA 44.908 44.908 45.284 -0.376 RESID 220 (G): H 8.537 8.537 8.605 -0.068 N HA C CA CB H RESID 3 (V): -0.732 ----- -0.410 -1.396 -2.005 -0.106 RESID 4 (Q): 0.466 ----- 0.718 0.124 -0.637 -0.196 RESID 5 (N): 1.823 ----- -0.050 -2.718 -0.896 -0.091 RESID 6 (L): -3.947 ----- 1.025 -0.358 -1.028 -0.541 RESID 7 (Q): -0.611 ----- 0.029 0.099 -0.658 -0.415 RESID 8 (G): 2.093 ----- 0.565 0.037 ----- 0.338 RESID 9 (Q): 0.930 ----- -0.216 -1.377 -0.869 -0.171 RESID 10 (M): -3.000 ----- 0.251 -1.520 -1.299 -0.102 RESID 11 (V): -0.986 ----- 0.405 0.692 -1.986 0.292 RESID 12 (H): -1.597 ----- ----- 0.405 1.030 -0.062 RESID 13 (Q): -0.632 ----- -0.663 -0.707 0.675 -0.071 RESID 14 (A): -0.459 ----- 0.254 -0.521 -1.598 -0.154 RESID 15 (I): -0.574 ----- -2.132 0.514 0.254 -0.318 RESID 16 (S): 0.231 ----- 0.108 -1.553 -0.595 -0.047 RESID 17 (P): ----- ----- 0.496 -0.401 -0.729 ----- RESID 18 (R): -0.782 ----- 0.737 -0.994 -0.962 -0.729 RESID 19 (T): 1.335 ----- -0.669 -0.644 -0.865 0.282 RESID 20 (L): -1.458 ----- 0.190 -0.496 -1.448 -0.524 RESID 21 (N): -1.369 ----- -0.114 -0.263 -0.485 0.175 RESID 22 (A): -0.943 ----- ----- -0.698 -0.724 -0.262 RESID 23 (W): ----- ----- -2.174 -1.877 ----- ----- RESID 24 (V): -1.141 ----- 0.846 0.344 -1.121 0.015 RESID 25 (K): -2.417 ----- 0.233 0.048 -0.968 0.134 RESID 26 (V): ----- ----- -0.465 -1.240 ----- ----- RESID 27 (V): 1.373 ----- 1.253 -0.907 ----- -0.077 RESID 28 (E): 1.072 ----- -0.785 -0.573 -0.580 0.612 RESID 29 (E): -1.355 ----- -0.148 0.298 -0.315 -0.042 RESID 30 (K): -3.663 ----- 1.050 1.116 1.313 0.036 RESID 31 (A): -0.093 ----- -2.856 -1.801 -1.835 0.366 RESID 32 (F): -2.562 ----- 0.181 1.512 -1.559 -1.164 RESID 33 (S): -3.172 ----- -1.285 0.829 -1.297 -0.408 RESID 34 (P): ----- ----- 0.597 0.557 -0.824 ----- RESID 35 (E): -1.524 ----- -1.326 -0.259 0.105 0.678 RESID 36 (V): -2.668 ----- -0.895 -1.427 -0.838 0.247 RESID 37 (I): -0.841 ----- 0.413 0.196 -1.459 -0.070 RESID 38 (P): ----- ----- 1.303 -1.063 -1.727 ----- RESID 39 (M): -0.554 ----- -1.197 0.267 -0.620 -0.549 RESID 40 (F): -0.222 ----- 1.141 -0.014 -1.170 -0.261 RESID 41 (S): -0.092 ----- -0.535 0.560 ----- 0.254 RESID 42 (A): -1.475 ----- 0.034 -0.486 -1.246 0.197 RESID 43 (L): ----- ----- -1.551 -1.153 ----- ----- RESID 44 (S): -2.582 ----- 1.422 -0.212 0.519 -0.422 RESID 45 (E): 2.970 ----- 0.431 0.131 -1.325 -0.147 RESID 46 (G): 3.681 ----- 0.599 0.188 ----- 0.665 RESID 47 (A): -4.506 ----- 1.246 0.657 -0.149 -0.060 RESID 48 (T): -6.562 ----- -0.124 -0.739 0.399 0.671 RESID 49 (P): ----- ----- -1.506 0.430 -1.937 ----- RESID 50 (Q): -1.035 ----- 1.129 0.645 0.124 -0.136 RESID 51 (D): 0.099 ----- -0.856 -0.122 0.125 0.198 RESID 52 (L): 1.324 ----- 0.172 -0.494 -2.434 -0.318 RESID 53 (N): 0.837 ----- 0.669 0.170 -0.625 0.148 RESID 54 (T): 1.805 ----- 0.295 -0.072 -1.026 0.370 RESID 55 (M): 0.839 ----- 0.834 2.712 0.586 -0.097 RESID 56 (L): 0.776 ----- -0.619 -0.004 -1.069 0.481 RESID 57 (N): -1.767 ----- -1.023 -1.650 -1.017 -0.225 RESID 58 (T): -4.119 ----- -0.570 -1.792 -0.357 -0.294 RESID 59 (V): 3.994 ----- -0.130 2.832 -0.235 -0.243 RESID 60 (G): 2.186 ----- -0.755 -2.274 ----- 0.732 RESID 61 (G): 1.077 ----- -1.394 -0.957 ----- -0.045 RESID 62 (H): -2.850 ----- ----- -0.350 0.548 0.639 RESID 63 (Q): -4.164 ----- 1.048 0.388 -1.380 0.347 RESID 64 (A): -0.362 ----- 1.242 -0.190 -1.251 0.054 RESID 65 (A): 0.218 ----- -0.150 -0.465 -0.829 -0.120 RESID 66 (M): -3.190 ----- 1.289 -1.920 -2.210 -0.173 RESID 67 (Q): 1.266 ----- 0.016 -0.721 -1.745 -0.023 RESID 68 (M): 0.949 ----- 0.734 -1.026 -1.042 -0.184 RESID 69 (L): 3.371 ----- -0.349 0.531 -0.535 -0.115 RESID 70 (K): -0.871 ----- 0.169 -0.992 -1.530 -0.089 RESID 71 (E): 1.013 ----- -0.073 -0.220 -1.191 0.202 RESID 72 (T): 1.241 ----- -0.430 -0.306 -0.476 0.084 RESID 73 (I): 0.375 ----- -0.695 -0.158 -0.779 -0.416 RESID 74 (N): -1.721 ----- 1.454 -1.228 -1.145 -0.475 RESID 75 (E): 0.985 ----- 0.743 -0.116 -0.953 0.013 RESID 76 (E): 1.991 ----- 0.909 -0.652 -2.188 -0.048 RESID 77 (A): 3.024 ----- -0.696 -0.452 -1.333 0.327 RESID 78 (A): -0.897 ----- 1.638 -0.710 -1.464 -0.275 RESID 79 (E): 1.616 ----- 0.342 -0.478 -1.349 0.042 RESID 80 (W): 0.148 ----- 1.465 0.746 -0.771 -0.217 RESID 81 (D): 0.992 ----- 0.329 -0.044 -1.867 -0.019 RESID 82 (R): 2.226 ----- -0.065 0.639 -0.372 0.364 RESID 83 (L): 1.885 ----- -0.318 -1.440 -0.691 -0.215 RESID 84 (H): 1.831 ----- ----- -0.384 -2.158 -0.244 RESID 85 (P): ----- ----- 0.737 0.357 -1.434 ----- RESID 86 (V): -0.594 ----- 1.511 -1.161 -0.364 -0.141 RESID 87 (H): -1.140 ----- ----- -0.035 -1.538 0.215 RESID 88 (A): -0.012 ----- -0.176 -0.867 -0.740 -0.202 RESID 89 (G): 0.389 ----- -1.595 -0.249 ----- -0.264 RESID 90 (P): ----- ----- 0.696 -0.346 -1.363 ----- RESID 91 (I): 5.341 ----- -0.070 -0.315 -1.235 0.282 RESID 92 (A): 1.076 ----- -2.076 -0.855 -1.274 -0.595 RESID 93 (P): ----- ----- 0.938 -1.054 -1.229 ----- RESID 94 (G): 8.319 ----- 0.322 -0.096 ----- 0.137 RESID 95 (Q): 0.656 ----- 0.269 -0.634 -2.845 -0.106 RESID 96 (M): 0.598 ----- 0.746 -0.451 -1.469 -0.070 RESID 97 (R): -2.452 ----- -1.006 -1.490 -2.119 0.086 RESID 98 (E): -1.387 ----- -0.571 -0.929 -0.901 -0.111 RESID 99 (P): ----- ----- 0.844 0.195 ----- ----- RESID 100 (R): 1.355 ----- 0.020 -1.845 -2.114 1.226 RESID 101 (G): 8.331 ----- 0.111 0.443 ----- 2.333 RESID 102 (S): -0.886 ----- 0.871 -0.852 -1.142 0.732 RESID 103 (D): 0.027 ----- 1.798 -0.645 0.235 -0.087 RESID 104 (I): 7.094 ----- -3.801 1.275 -1.683 -0.052 RESID 105 (A): -5.824 ----- 0.271 -1.421 -1.678 -0.656 RESID 106 (G): -3.156 ----- -1.713 -1.170 ----- -0.440 RESID 107 (T): -2.146 ----- 1.416 -1.635 -0.689 0.290 RESID 108 (T): -8.006 ----- -0.184 -1.186 -0.743 -0.549 RESID 109 (S): -4.365 ----- 0.843 -3.276 1.020 -0.862 RESID 110 (T): -1.143 ----- 0.239 -1.459 0.781 0.628 RESID 111 (L): -0.408 ----- -0.195 -1.242 -1.368 0.277 RESID 112 (Q): -2.602 ----- 1.652 0.023 -1.009 -0.651 RESID 113 (E): 1.579 ----- -1.183 -0.690 -0.815 -0.013 RESID 114 (Q): -1.122 ----- -0.432 0.181 -2.058 -0.147 RESID 115 (I): -1.599 ----- 1.404 0.126 -0.378 -0.096 RESID 116 (G): 3.026 ----- 0.391 -0.378 ----- -0.190 RESID 117 (W): -0.643 ----- -0.061 2.335 -2.294 0.337 RESID 118 (M): -0.984 ----- 0.189 0.434 0.831 0.174 RESID 119 (T): -2.863 ----- -1.442 -0.832 0.109 0.002 RESID 120 (H): 0.576 ----- ----- -0.365 -2.714 -0.616 RESID 121 (N): 0.983 ----- -1.219 -1.862 0.841 -1.056 RESID 123 (P): ----- ----- 1.247 0.930 -0.400 ----- RESID 124 (I): 0.734 ----- 1.523 1.502 -0.812 -0.428 RESID 125 (P): ----- ----- -0.198 0.385 -2.055 ----- RESID 126 (V): -2.729 ----- -0.634 -0.227 -0.837 0.937 RESID 127 (G): -1.832 ----- -0.927 -0.493 ----- -0.698 RESID 128 (E): -0.423 ----- 0.777 -1.167 -1.046 -0.080 RESID 129 (I): 1.428 ----- -1.163 -0.155 -0.530 0.052 RESID 130 (Y): -2.293 ----- 1.163 -4.046 -1.978 -0.474 RESID 131 (K): -2.562 ----- -1.214 0.243 -1.058 0.106 RESID 132 (R): -0.969 ----- 0.174 0.105 -1.378 -0.368 RESID 133 (W): 2.646 ----- -0.552 -1.050 0.161 0.249 RESID 134 (I): -0.639 ----- -0.050 -0.836 -0.583 0.444 RESID 135 (I): 1.540 ----- 0.365 0.347 -1.081 0.557 RESID 136 (L): 1.975 ----- 1.506 0.622 -0.430 -0.092 RESID 137 (G): 1.379 ----- -0.802 -0.115 ----- 0.077 RESID 138 (L): 0.754 ----- 0.285 -0.225 -0.491 1.071 RESID 139 (N): 0.103 ----- 0.132 -0.248 -0.003 0.221 RESID 140 (K): -0.391 ----- -0.287 0.154 -0.852 -0.102 RESID 141 (I): 0.264 ----- -0.124 -0.505 -0.746 -0.139 RESID 142 (V): 0.359 ----- 1.421 -0.461 -0.595 0.236 RESID 143 (R): -0.440 ----- -0.455 -0.743 -1.269 -0.395 RESID 144 (M): 1.591 ----- ----- -0.122 -0.956 -0.043 RESID 150 (I): ----- ----- -1.569 -9.909 ----- ----- RESID 151 (L): 2.507 ----- 1.811 0.726 -1.720 0.204 RESID 152 (D): 0.321 ----- ----- 1.482 -3.887 -0.079 RESID 154 (R): ----- ----- 0.479 0.144 -1.447 ----- RESID 155 (Q): 1.740 ----- 2.101 -0.494 -3.041 -0.047 RESID 156 (G): 4.324 ----- -1.547 1.586 ----- 1.277 RESID 157 (P): ----- ----- -0.161 0.567 ----- ----- RESID 158 (K): -0.040 ----- -0.069 -1.513 -1.498 0.498 RESID 159 (E): 3.982 ----- -0.286 -0.477 0.728 -0.600 RESID 160 (P): ----- ----- 0.472 -0.179 -0.567 ----- RESID 161 (F): 3.358 ----- -0.111 0.185 -1.322 0.204 RESID 162 (R): -1.427 ----- 0.155 0.218 0.000 0.466 RESID 163 (D): -1.507 ----- 0.139 -0.249 -1.246 -0.848 RESID 164 (Y): 2.406 ----- -0.885 -2.290 -0.733 -0.162 RESID 165 (V): 1.341 ----- -0.060 -0.698 -0.535 0.231 RESID 166 (D): -1.031 ----- -0.047 -0.076 0.280 -0.323 RESID 167 (R): -0.358 ----- 0.458 0.043 -0.979 -0.190 RESID 168 (F): 3.168 ----- ----- 0.084 ----- 0.394 RESID 193 (N): ----- ----- 1.110 -1.033 -2.802 ----- RESID 194 (A): 2.442 ----- -0.488 -0.664 -1.749 -0.283 RESID 195 (N): 1.732 ----- -2.340 -0.832 -2.502 0.754 RESID 196 (P): ----- ----- 0.853 0.059 -0.576 ----- RESID 197 (D): -1.435 ----- 0.573 0.288 -0.040 -0.991 RESID 198 (C): -2.879 ----- 0.353 1.618 -0.973 -0.735 RESID 199 (K): 0.806 ----- -0.218 0.798 -0.939 0.905 RESID 200 (T): -1.971 ----- 0.040 0.133 -0.431 -0.044 RESID 201 (I): 1.939 ----- 0.524 -0.238 -0.546 -0.393 RESID 202 (L): -1.103 ----- 1.727 -0.639 -0.431 -0.080 RESID 203 (K): 0.646 ----- 1.256 0.341 -1.831 -0.069 RESID 204 (A): -0.506 ----- 1.226 1.167 -1.851 -0.306 RESID 205 (L): -1.483 ----- 0.666 1.855 -1.419 0.169 RESID 206 (G): -2.470 ----- -3.292 -0.210 ----- -1.047 RESID 207 (P): ----- ----- 0.615 -0.914 -1.159 ----- RESID 208 (G): 3.313 ----- 1.038 0.457 ----- 0.395 RESID 209 (A): -2.684 ----- 0.031 -0.369 -0.623 -0.654 RESID 210 (T): -1.864 ----- -0.470 -1.003 0.073 0.372 RESID 211 (L): 1.299 ----- 0.490 -0.556 -1.138 0.254 RESID 212 (E): -2.211 ----- 0.863 0.115 -0.972 -0.230 RESID 213 (E): 0.930 ----- 1.296 -0.289 -0.793 0.152 RESID 214 (M): 1.374 ----- -0.976 0.110 -0.448 0.015 RESID 215 (M): -2.327 ----- 1.529 0.545 -0.290 0.337 RESID 216 (T): 1.969 ----- -0.209 -0.178 -0.657 0.271 RESID 217 (A): -1.175 ----- 1.167 0.072 -0.526 -0.174 RESID 218 (C): -4.605 ----- 1.725 1.663 -0.823 -0.352 RESID 219 (Q): 1.034 ----- 0.072 1.068 -0.402 0.069 RESID 220 (G): -2.705 ----- 0.510 -0.376 ----- -0.068 DATA CS_STAT_INFO N RMS: 2.407 ppm Count: 168 Average Difference: 0.075 +/- 2.413 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.012 ppm Count: 179 Average Difference: -0.088 +/- 1.011 ppm DATA CS_STAT_INFO CA RMS: 1.235 ppm Count: 188 Average Difference: 0.327 +/- 1.194 ppm DATA CS_STAT_INFO CB RMS: 1.273 ppm Count: 164 Average Difference: 0.946 +/- 0.854 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 168 Average Difference: 0.006 +/- 0.459 ppm ############################################################################ For conformer 42: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 119.780 2.017 RESID 2 (I): C 175.076 175.076 175.791 -0.715 RESID 2 (I): CA 60.065 60.065 60.227 -0.162 RESID 2 (I): CB 36.922 36.922 40.815 -3.893 RESID 2 (I): H 8.833 8.833 8.124 0.709 RESID 3 (V): N 123.386 123.386 124.554 -1.168 RESID 3 (V): C 173.600 173.600 173.883 -0.283 RESID 3 (V): CA 58.889 58.889 60.028 -1.139 RESID 3 (V): CB 34.329 34.329 36.383 -2.054 RESID 3 (V): H 8.866 8.866 9.104 -0.238 RESID 4 (Q): N 122.509 122.509 121.463 1.046 RESID 4 (Q): C 176.878 176.878 175.487 1.391 RESID 4 (Q): CA 54.598 54.598 54.023 0.575 RESID 4 (Q): CB 29.830 29.830 29.453 0.378 RESID 4 (Q): H 8.295 8.295 8.451 -0.156 RESID 5 (N): N 124.919 124.919 121.094 3.825 RESID 5 (N): C 177.265 177.265 177.516 -0.251 RESID 5 (N): CA 50.735 50.735 52.904 -2.169 RESID 5 (N): CB 38.044 38.044 39.545 -1.501 RESID 5 (N): H 8.826 8.826 8.868 -0.042 RESID 6 (L): N 119.054 119.054 123.501 -4.447 RESID 6 (L): C 178.117 178.117 178.011 0.106 RESID 6 (L): CA 57.091 57.091 57.310 -0.219 RESID 6 (L): CB 40.486 40.486 41.392 -0.906 RESID 6 (L): H 8.122 8.122 8.695 -0.573 RESID 7 (Q): N 116.418 116.418 117.030 -0.612 RESID 7 (Q): C 176.219 176.219 176.220 -0.001 RESID 7 (Q): CA 55.744 55.744 55.844 -0.100 RESID 7 (Q): CB 27.704 27.704 28.828 -1.124 RESID 7 (Q): H 7.508 7.508 8.206 -0.698 RESID 8 (G): N 108.195 108.195 106.190 2.005 RESID 8 (G): C 174.173 174.173 173.994 0.179 RESID 8 (G): CA 44.989 44.989 45.150 -0.161 RESID 8 (G): H 8.030 8.030 7.574 0.456 RESID 9 (Q): N 120.479 120.479 119.312 1.167 RESID 9 (Q): C 175.131 175.131 175.538 -0.407 RESID 9 (Q): CA 53.889 53.889 55.150 -1.261 RESID 9 (Q): CB 28.735 28.735 29.236 -0.501 RESID 9 (Q): H 7.856 7.856 8.031 -0.175 RESID 10 (M): N 121.290 121.290 123.008 -1.718 RESID 10 (M): C 175.928 175.928 176.053 -0.125 RESID 10 (M): CA 53.759 53.759 54.424 -0.665 RESID 10 (M): CB 30.347 30.347 31.169 -0.822 RESID 10 (M): H 8.403 8.403 8.602 -0.199 RESID 11 (V): N 120.364 120.364 122.923 -2.559 RESID 11 (V): C 174.208 174.208 174.514 -0.306 RESID 11 (V): CA 59.235 59.235 60.007 -0.772 RESID 11 (V): CB 34.606 34.606 35.714 -1.108 RESID 11 (V): H 9.036 9.036 9.053 -0.017 RESID 12 (H): N 121.877 121.877 122.028 -0.151 RESID 12 (H): CA 56.827 56.827 55.190 1.637 RESID 12 (H): CB 31.713 31.713 31.174 0.539 RESID 12 (H): H 8.642 8.642 8.539 0.103 RESID 13 (Q): N 126.102 126.102 127.133 -1.031 RESID 13 (Q): C 173.703 173.703 173.873 -0.170 RESID 13 (Q): CA 53.626 53.626 54.166 -0.540 RESID 13 (Q): CB 31.524 31.524 30.906 0.618 RESID 13 (Q): H 7.905 7.905 7.778 0.127 RESID 14 (A): N 125.798 125.798 126.919 -1.121 RESID 14 (A): C 178.115 178.115 177.983 0.132 RESID 14 (A): CA 51.739 51.739 52.049 -0.310 RESID 14 (A): CB 18.009 18.009 19.667 -1.658 RESID 14 (A): H 8.248 8.248 8.182 0.066 RESID 15 (I): N 121.853 121.853 118.452 3.401 RESID 15 (I): C 174.670 174.670 176.033 -1.363 RESID 15 (I): CA 61.604 61.604 61.515 0.089 RESID 15 (I): CB 37.613 37.613 38.087 -0.474 RESID 15 (I): H 8.207 8.207 8.372 -0.165 RESID 16 (S): N 123.681 123.681 122.314 1.367 RESID 16 (S): C 174.298 174.298 174.493 -0.195 RESID 16 (S): CA 55.823 55.823 57.161 -1.338 RESID 16 (S): CB 63.057 63.057 63.458 -0.401 RESID 16 (S): H 8.391 8.391 8.417 -0.026 RESID 17 (P): C 178.827 178.827 177.990 0.837 RESID 17 (P): CA 65.038 65.038 65.314 -0.275 RESID 17 (P): CB 31.142 31.142 31.759 -0.617 RESID 18 (R): N 116.467 116.467 116.237 0.230 RESID 18 (R): C 179.351 179.351 178.077 1.274 RESID 18 (R): CA 58.853 58.853 59.422 -0.570 RESID 18 (R): CB 28.926 28.926 29.186 -0.260 RESID 18 (R): H 7.914 7.914 8.569 -0.655 RESID 19 (T): N 119.838 119.838 118.154 1.684 RESID 19 (T): C 175.796 175.796 176.478 -0.682 RESID 19 (T): CA 65.919 65.919 66.527 -0.608 RESID 19 (T): CB 67.762 67.762 68.448 -0.686 RESID 19 (T): H 7.620 7.620 7.285 0.335 RESID 20 (L): N 121.383 121.383 122.944 -1.561 RESID 20 (L): C 178.591 178.591 178.620 -0.029 RESID 20 (L): CA 57.802 57.802 58.252 -0.450 RESID 20 (L): CB 40.426 40.426 42.001 -1.575 RESID 20 (L): H 7.963 7.963 8.575 -0.612 RESID 21 (N): N 116.284 116.284 117.594 -1.310 RESID 21 (N): C 177.526 177.526 177.500 0.026 RESID 21 (N): CA 55.679 55.679 56.253 -0.574 RESID 21 (N): CB 37.657 37.657 38.346 -0.689 RESID 21 (N): H 8.518 8.518 8.346 0.172 RESID 22 (A): N 122.464 122.464 123.369 -0.905 RESID 22 (A): CA 54.486 54.486 55.138 -0.652 RESID 22 (A): CB 17.409 17.409 18.090 -0.681 RESID 22 (A): H 7.686 7.686 7.976 -0.290 RESID 23 (W): C 175.906 175.906 178.108 -2.202 RESID 23 (W): CA 58.118 58.118 60.126 -2.008 RESID 24 (V): N 118.364 118.364 118.495 -0.131 RESID 24 (V): C 178.306 178.306 177.799 0.507 RESID 24 (V): CA 66.121 66.121 65.969 0.152 RESID 24 (V): CB 30.675 30.675 31.095 -0.420 RESID 24 (V): H 8.211 8.211 8.041 0.170 RESID 25 (K): N 118.058 118.058 121.281 -3.223 RESID 25 (K): C 178.704 178.704 178.596 0.108 RESID 25 (K): CA 58.386 58.386 59.480 -1.094 RESID 25 (K): CB 30.792 30.792 32.380 -1.588 RESID 25 (K): H 7.664 7.664 7.536 0.128 RESID 26 (V): C 177.469 177.469 178.034 -0.565 RESID 26 (V): CA 65.601 65.601 66.767 -1.166 RESID 27 (V): N 120.450 120.450 119.423 1.027 RESID 27 (V): C 179.017 179.017 177.667 1.350 RESID 27 (V): CA 65.332 65.332 66.306 -0.974 RESID 27 (V): H 7.267 7.267 7.390 -0.123 RESID 28 (E): N 120.013 120.013 118.738 1.275 RESID 28 (E): C 178.548 178.548 179.154 -0.606 RESID 28 (E): CA 58.829 58.829 59.020 -0.191 RESID 28 (E): CB 28.996 28.996 29.399 -0.403 RESID 28 (E): H 8.152 8.152 7.504 0.648 RESID 29 (E): N 116.341 116.341 118.453 -2.112 RESID 29 (E): C 178.425 178.425 178.801 -0.376 RESID 29 (E): CA 58.074 58.074 58.049 0.025 RESID 29 (E): CB 29.963 29.963 30.211 -0.248 RESID 29 (E): H 8.016 8.016 8.095 -0.079 RESID 30 (K): N 115.917 115.917 119.844 -3.927 RESID 30 (K): C 176.723 176.723 175.640 1.083 RESID 30 (K): CA 54.979 54.979 54.073 0.906 RESID 30 (K): CB 31.428 31.428 30.127 1.301 RESID 30 (K): H 8.305 8.305 8.310 -0.005 RESID 31 (A): N 123.568 123.568 123.300 0.268 RESID 31 (A): C 174.002 174.002 176.673 -2.671 RESID 31 (A): CA 52.659 52.659 54.380 -1.720 RESID 31 (A): CB 16.561 16.561 18.398 -1.837 RESID 31 (A): H 7.776 7.776 7.259 0.517 RESID 32 (F): N 113.734 113.734 117.267 -3.533 RESID 32 (F): C 174.655 174.655 174.750 -0.095 RESID 32 (F): CA 57.609 57.609 55.811 1.798 RESID 32 (F): CB 36.684 36.684 38.043 -1.359 RESID 32 (F): H 7.165 7.165 8.077 -0.912 RESID 33 (S): N 114.771 114.771 118.923 -4.152 RESID 33 (S): C 173.330 173.330 174.372 -1.042 RESID 33 (S): CA 56.575 56.575 58.362 -1.787 RESID 33 (S): CB 62.710 62.710 63.230 -0.520 RESID 33 (S): H 7.103 7.103 7.513 -0.410 RESID 34 (P): C 178.587 178.587 178.443 0.144 RESID 34 (P): CA 65.758 65.758 65.522 0.236 RESID 34 (P): CB 30.853 30.853 31.831 -0.978 RESID 35 (E): N 116.146 116.146 117.209 -1.063 RESID 35 (E): C 177.344 177.344 178.528 -1.184 RESID 35 (E): CA 58.325 58.325 58.982 -0.657 RESID 35 (E): CB 28.896 28.896 28.983 -0.087 RESID 35 (E): H 8.524 8.524 8.744 -0.220 RESID 36 (V): N 117.234 117.234 119.828 -2.594 RESID 36 (V): C 176.812 176.812 177.106 -0.294 RESID 36 (V): CA 64.662 64.662 65.868 -1.206 RESID 36 (V): CB 30.815 30.815 31.929 -1.114 RESID 36 (V): H 8.182 8.182 7.932 0.250 RESID 37 (I): N 119.576 119.576 120.640 -1.064 RESID 37 (I): C 175.364 175.364 174.903 0.461 RESID 37 (I): CA 67.294 67.294 67.174 0.119 RESID 37 (I): CB 34.073 34.073 35.542 -1.469 RESID 37 (I): H 7.438 7.438 7.590 -0.152 RESID 38 (P): C 180.208 180.208 178.879 1.329 RESID 38 (P): CA 64.949 64.949 66.060 -1.111 RESID 38 (P): CB 29.647 29.647 31.422 -1.775 RESID 39 (M): N 116.366 116.366 117.261 -0.895 RESID 39 (M): C 177.328 177.328 178.360 -1.032 RESID 39 (M): CA 57.774 57.774 58.135 -0.361 RESID 39 (M): CB 31.107 31.107 32.075 -0.968 RESID 39 (M): H 7.018 7.018 7.608 -0.590 RESID 40 (F): N 120.980 120.980 120.891 0.089 RESID 40 (F): C 178.739 178.739 177.409 1.330 RESID 40 (F): CA 61.458 61.458 61.604 -0.146 RESID 40 (F): CB 37.615 37.615 38.862 -1.247 RESID 40 (F): H 8.748 8.748 8.904 -0.156 RESID 41 (S): N 114.837 114.837 114.835 0.002 RESID 41 (S): C 175.784 175.784 175.681 0.103 RESID 41 (S): CA 61.979 61.979 61.046 0.933 RESID 41 (S): H 8.327 8.327 8.117 0.210 RESID 42 (A): N 122.409 122.409 122.929 -0.520 RESID 42 (A): C 180.423 180.423 180.407 0.016 RESID 42 (A): CA 54.191 54.191 54.628 -0.437 RESID 42 (A): CB 17.418 17.418 18.815 -1.397 RESID 42 (A): H 7.703 7.703 7.452 0.251 RESID 43 (L): C 176.663 176.663 178.380 -1.717 RESID 43 (L): CA 55.701 55.701 56.940 -1.239 RESID 44 (S): N 109.630 109.630 113.113 -3.483 RESID 44 (S): C 174.789 174.789 173.530 1.259 RESID 44 (S): CA 57.060 57.060 58.223 -1.163 RESID 44 (S): CB 62.801 62.801 62.663 0.138 RESID 44 (S): H 7.083 7.083 7.510 -0.427 RESID 45 (E): N 125.573 125.573 121.665 3.908 RESID 45 (E): C 178.209 178.209 177.380 0.829 RESID 45 (E): CA 57.828 57.828 57.878 -0.050 RESID 45 (E): CB 28.286 28.286 29.532 -1.246 RESID 45 (E): H 7.005 7.005 6.984 0.021 RESID 46 (G): N 115.883 115.883 110.407 5.476 RESID 46 (G): C 174.335 174.335 174.166 0.169 RESID 46 (G): CA 45.438 45.438 45.137 0.301 RESID 46 (G): H 9.218 9.218 8.462 0.756 RESID 47 (A): N 120.289 120.289 124.721 -4.432 RESID 47 (A): C 178.457 178.457 177.053 1.404 RESID 47 (A): CA 52.699 52.699 52.087 0.612 RESID 47 (A): CB 19.300 19.300 19.549 -0.249 RESID 47 (A): H 7.425 7.425 7.474 -0.049 RESID 48 (T): N 109.456 109.456 116.267 -6.811 RESID 48 (T): C 174.625 174.625 174.526 0.099 RESID 48 (T): CA 59.497 59.497 60.284 -0.787 RESID 48 (T): CB 68.913 68.913 68.423 0.490 RESID 48 (T): H 8.714 8.714 8.160 0.554 RESID 49 (P): C 176.943 176.943 178.273 -1.330 RESID 49 (P): CA 66.751 66.751 66.328 0.423 RESID 49 (P): CB 29.736 29.736 31.575 -1.839 RESID 50 (Q): N 116.430 116.430 117.435 -1.005 RESID 50 (Q): C 178.919 178.919 177.760 1.159 RESID 50 (Q): CA 59.693 59.693 58.944 0.749 RESID 50 (Q): CB 28.084 28.084 27.901 0.183 RESID 50 (Q): H 8.343 8.343 7.907 0.436 RESID 51 (D): N 120.777 120.777 120.614 0.163 RESID 51 (D): C 178.224 178.224 179.094 -0.870 RESID 51 (D): CA 57.243 57.243 57.316 -0.072 RESID 51 (D): CB 40.659 40.659 40.466 0.193 RESID 51 (D): H 7.911 7.911 7.674 0.237 RESID 52 (L): N 120.348 120.348 119.505 0.843 RESID 52 (L): C 178.982 178.982 179.070 -0.088 RESID 52 (L): CA 57.719 57.719 58.186 -0.467 RESID 52 (L): CB 39.370 39.370 41.789 -2.419 RESID 52 (L): H 8.047 8.047 8.313 -0.266 RESID 53 (N): N 118.184 118.184 116.710 1.474 RESID 53 (N): C 178.149 178.149 177.532 0.617 RESID 53 (N): CA 56.040 56.040 56.183 -0.143 RESID 53 (N): CB 36.716 36.716 38.611 -1.895 RESID 53 (N): H 8.598 8.598 8.368 0.230 RESID 54 (T): N 120.221 120.221 117.916 2.305 RESID 54 (T): C 177.093 177.093 176.859 0.234 RESID 54 (T): CA 66.747 66.747 66.754 -0.007 RESID 54 (T): CB 67.605 67.605 68.603 -0.998 RESID 54 (T): H 8.376 8.376 8.029 0.347 RESID 55 (M): N 120.351 120.351 119.820 0.531 RESID 55 (M): C 179.471 179.471 179.328 0.143 RESID 55 (M): CA 59.922 59.922 57.607 2.315 RESID 55 (M): CB 32.091 32.091 31.635 0.456 RESID 55 (M): H 7.899 7.899 8.022 -0.123 RESID 56 (L): N 121.056 121.056 119.511 1.545 RESID 56 (L): C 178.977 178.977 179.739 -0.762 RESID 56 (L): CA 57.792 57.792 57.666 0.126 RESID 56 (L): CB 40.223 40.223 41.385 -1.162 RESID 56 (L): H 8.531 8.531 8.121 0.410 RESID 57 (N): N 116.462 116.462 118.008 -1.546 RESID 57 (N): C 177.102 177.102 177.716 -0.614 RESID 57 (N): CA 54.773 54.773 55.936 -1.163 RESID 57 (N): CB 37.592 37.592 38.718 -1.125 RESID 57 (N): H 8.376 8.376 8.618 -0.242 RESID 58 (T): N 111.759 111.759 112.936 -1.177 RESID 58 (T): C 174.958 174.958 175.892 -0.934 RESID 58 (T): CA 63.640 63.640 65.019 -1.379 RESID 58 (T): CB 69.069 69.069 69.426 -0.357 RESID 58 (T): H 7.485 7.485 7.774 -0.289 RESID 59 (V): N 120.111 120.111 116.328 3.783 RESID 59 (V): C 175.994 175.994 176.132 -0.138 RESID 59 (V): CA 62.564 62.564 59.696 2.868 RESID 59 (V): CB 30.523 30.523 31.176 -0.653 RESID 59 (V): H 7.304 7.304 7.570 -0.266 RESID 60 (G): N 113.268 113.268 111.103 2.165 RESID 60 (G): C 174.472 174.472 175.243 -0.771 RESID 60 (G): CA 44.892 44.892 47.181 -2.289 RESID 60 (G): H 8.192 8.192 7.469 0.723 RESID 61 (G): N 108.982 108.982 107.974 1.008 RESID 61 (G): C 173.931 173.931 175.353 -1.422 RESID 61 (G): CA 44.891 44.891 45.857 -0.966 RESID 61 (G): H 8.208 8.208 8.262 -0.054 RESID 62 (H): N 119.366 119.366 122.124 -2.758 RESID 62 (H): CA 55.375 55.375 55.597 -0.222 RESID 62 (H): CB 28.338 28.338 27.929 0.409 RESID 62 (H): H 8.250 8.250 7.588 0.662 RESID 63 (Q): N 120.109 120.109 125.536 -5.427 RESID 63 (Q): C 178.616 178.616 177.034 1.582 RESID 63 (Q): CA 60.120 60.120 59.752 0.368 RESID 63 (Q): CB 27.520 27.520 28.929 -1.409 RESID 63 (Q): H 8.314 8.314 7.928 0.386 RESID 64 (A): N 122.074 122.074 121.941 0.133 RESID 64 (A): C 180.645 180.645 179.068 1.577 RESID 64 (A): CA 54.781 54.781 54.759 0.022 RESID 64 (A): CB 16.830 16.830 17.964 -1.134 RESID 64 (A): H 8.641 8.641 8.469 0.172 RESID 65 (A): N 122.037 122.037 120.456 1.581 RESID 65 (A): C 179.165 179.165 178.905 0.260 RESID 65 (A): CA 54.300 54.300 54.796 -0.496 RESID 65 (A): CB 17.403 17.403 18.361 -0.958 RESID 65 (A): H 7.947 7.947 7.972 -0.025 RESID 66 (M): N 115.905 115.905 118.863 -2.958 RESID 66 (M): C 179.427 179.427 178.352 1.075 RESID 66 (M): CA 56.210 56.210 58.422 -2.212 RESID 66 (M): CB 29.680 29.680 32.035 -2.355 RESID 66 (M): H 8.328 8.328 8.532 -0.204 RESID 67 (Q): N 120.620 120.620 118.666 1.954 RESID 67 (Q): C 178.381 178.381 178.686 -0.305 RESID 67 (Q): CA 58.494 58.494 58.866 -0.372 RESID 67 (Q): CB 26.902 26.902 28.567 -1.665 RESID 67 (Q): H 8.177 8.177 8.218 -0.041 RESID 68 (M): N 119.708 119.708 118.866 0.842 RESID 68 (M): C 179.669 179.669 178.784 0.885 RESID 68 (M): CA 58.422 58.422 57.694 0.728 RESID 68 (M): CB 31.717 31.717 31.881 -0.164 RESID 68 (M): H 7.565 7.565 7.755 -0.190 RESID 69 (L): N 123.233 123.233 120.177 3.056 RESID 69 (L): C 178.454 178.454 179.087 -0.633 RESID 69 (L): CA 58.509 58.509 58.144 0.365 RESID 69 (L): CB 40.712 40.712 41.132 -0.420 RESID 69 (L): H 8.292 8.292 8.521 -0.229 RESID 70 (K): N 119.545 119.545 119.366 0.179 RESID 70 (K): C 178.891 178.891 178.886 0.005 RESID 70 (K): CA 59.369 59.369 60.569 -1.200 RESID 70 (K): CB 30.800 30.800 32.093 -1.293 RESID 70 (K): H 8.309 8.309 8.358 -0.049 RESID 71 (E): N 119.052 119.052 118.379 0.673 RESID 71 (E): C 179.463 179.463 179.164 0.299 RESID 71 (E): CA 59.085 59.085 59.423 -0.338 RESID 71 (E): CB 28.395 28.395 29.397 -1.002 RESID 71 (E): H 8.167 8.167 7.873 0.294 RESID 72 (T): N 117.959 117.959 117.180 0.779 RESID 72 (T): C 175.916 175.916 176.853 -0.937 RESID 72 (T): CA 66.929 66.929 67.164 -0.235 RESID 72 (T): CB 68.245 68.245 68.593 -0.348 RESID 72 (T): H 7.798 7.798 7.731 0.067 RESID 73 (I): N 122.304 122.304 122.062 0.242 RESID 73 (I): C 176.862 176.862 177.652 -0.790 RESID 73 (I): CA 65.578 65.578 65.785 -0.207 RESID 73 (I): CB 37.005 37.005 37.886 -0.881 RESID 73 (I): H 8.264 8.264 8.634 -0.370 RESID 74 (N): N 116.969 116.969 117.784 -0.815 RESID 74 (N): C 178.642 178.642 177.453 1.189 RESID 74 (N): CA 55.608 55.608 56.568 -0.960 RESID 74 (N): CB 36.993 36.993 38.393 -1.400 RESID 74 (N): H 8.168 8.168 8.527 -0.359 RESID 75 (E): N 122.119 122.119 120.470 1.649 RESID 75 (E): C 179.549 179.549 178.735 0.814 RESID 75 (E): CA 58.922 58.922 59.149 -0.227 RESID 75 (E): CB 28.408 28.408 29.273 -0.865 RESID 75 (E): H 7.917 7.917 7.870 0.047 RESID 76 (E): N 120.864 120.864 119.179 1.685 RESID 76 (E): C 179.419 179.419 178.397 1.022 RESID 76 (E): CA 57.666 57.666 58.521 -0.855 RESID 76 (E): CB 26.090 26.090 28.860 -2.770 RESID 76 (E): H 8.093 8.093 8.112 -0.019 RESID 77 (A): N 124.313 124.313 121.089 3.224 RESID 77 (A): C 178.886 178.886 179.180 -0.294 RESID 77 (A): CA 54.409 54.409 55.001 -0.592 RESID 77 (A): CB 16.646 16.646 18.196 -1.550 RESID 77 (A): H 8.252 8.252 7.993 0.259 RESID 78 (A): N 119.677 119.677 120.599 -0.922 RESID 78 (A): C 181.363 181.363 179.394 1.969 RESID 78 (A): CA 54.216 54.216 54.717 -0.501 RESID 78 (A): CB 16.780 16.780 18.287 -1.507 RESID 78 (A): H 7.448 7.448 7.693 -0.245 RESID 79 (E): N 121.439 121.439 119.811 1.628 RESID 79 (E): C 178.435 178.435 178.073 0.362 RESID 79 (E): CA 58.108 58.108 58.570 -0.462 RESID 79 (E): CB 28.086 28.086 29.422 -1.336 RESID 79 (E): H 7.703 7.703 7.658 0.045 RESID 80 (W): N 121.542 121.542 121.508 0.034 RESID 80 (W): C 179.638 179.638 178.092 1.546 RESID 80 (W): CA 61.332 61.332 60.972 0.360 RESID 80 (W): CB 28.839 28.839 29.506 -0.667 RESID 80 (W): H 8.403 8.403 8.696 -0.293 RESID 81 (D): N 120.032 120.032 118.415 1.617 RESID 81 (D): C 178.560 178.560 179.172 -0.612 RESID 81 (D): CA 57.136 57.136 57.091 0.045 RESID 81 (D): CB 38.998 38.998 39.948 -0.950 RESID 81 (D): H 8.160 8.160 8.248 -0.088 RESID 82 (R): N 121.010 121.010 119.988 1.022 RESID 82 (R): C 178.218 178.218 178.038 0.180 RESID 82 (R): CA 58.773 58.773 58.160 0.613 RESID 82 (R): CB 29.634 29.634 29.981 -0.347 RESID 82 (R): H 7.773 7.773 7.442 0.331 RESID 83 (L): N 117.073 117.073 116.915 0.158 RESID 83 (L): C 176.303 176.303 177.217 -0.914 RESID 83 (L): CA 54.728 54.728 56.101 -1.373 RESID 83 (L): CB 41.595 41.595 42.301 -0.706 RESID 83 (L): H 7.524 7.524 7.913 -0.389 RESID 84 (H): N 117.332 117.332 114.369 2.963 RESID 84 (H): CA 52.667 52.667 52.724 -0.057 RESID 84 (H): CB 26.492 26.492 28.511 -2.019 RESID 84 (H): H 7.605 7.605 7.974 -0.369 RESID 85 (P): C 177.121 177.121 177.166 -0.045 RESID 85 (P): CA 62.693 62.693 62.664 0.029 RESID 85 (P): CB 30.970 30.970 32.418 -1.448 RESID 86 (V): N 121.026 121.026 122.335 -1.309 RESID 86 (V): C 176.285 176.285 175.755 0.530 RESID 86 (V): CA 61.702 61.702 63.163 -1.461 RESID 86 (V): CB 31.980 31.980 32.706 -0.726 RESID 86 (V): H 8.128 8.128 8.254 -0.126 RESID 87 (H): N 125.331 125.331 126.193 -0.862 RESID 87 (H): CA 55.413 55.413 55.347 0.066 RESID 87 (H): CB 29.192 29.192 31.473 -2.280 RESID 87 (H): H 8.764 8.764 8.476 0.288 RESID 88 (A): N 127.669 127.669 129.338 -1.669 RESID 88 (A): C 177.486 177.486 177.633 -0.147 RESID 88 (A): CA 51.838 51.838 52.265 -0.427 RESID 88 (A): CB 18.382 18.382 19.041 -0.659 RESID 88 (A): H 8.390 8.390 8.425 -0.035 RESID 89 (G): N 109.329 109.329 107.666 1.663 RESID 89 (G): C 171.236 171.236 172.655 -1.419 RESID 89 (G): CA 43.948 43.948 44.348 -0.400 RESID 89 (G): H 7.941 7.941 7.043 0.898 RESID 90 (P): C 176.958 176.958 176.141 0.817 RESID 90 (P): CA 62.511 62.511 62.791 -0.280 RESID 90 (P): CB 31.228 31.228 32.437 -1.209 RESID 91 (I): N 122.182 122.182 117.154 5.028 RESID 91 (I): C 175.783 175.783 175.745 0.038 RESID 91 (I): CA 59.715 59.715 60.176 -0.461 RESID 91 (I): CB 37.690 37.690 38.672 -0.982 RESID 91 (I): H 8.241 8.241 7.982 0.259 RESID 92 (A): N 130.752 130.752 129.957 0.795 RESID 92 (A): C 175.049 175.049 177.330 -2.281 RESID 92 (A): CA 50.053 50.053 50.624 -0.571 RESID 92 (A): CB 17.025 17.025 18.248 -1.223 RESID 92 (A): H 8.263 8.263 8.478 -0.215 RESID 93 (P): C 178.175 178.175 177.185 0.990 RESID 93 (P): CA 63.531 63.531 64.447 -0.916 RESID 93 (P): CB 30.598 30.598 31.845 -1.247 RESID 94 (G): N 112.274 112.274 104.306 7.968 RESID 94 (G): C 174.269 174.269 173.678 0.591 RESID 94 (G): CA 44.950 44.950 44.721 0.229 RESID 94 (G): H 8.613 8.613 8.059 0.554 RESID 95 (Q): N 120.049 120.049 119.339 0.710 RESID 95 (Q): C 175.195 175.195 174.699 0.496 RESID 95 (Q): CA 54.181 54.181 54.623 -0.443 RESID 95 (Q): CB 28.964 28.964 31.152 -2.188 RESID 95 (Q): H 7.788 7.788 7.849 -0.061 RESID 96 (M): N 121.542 121.542 119.498 2.044 RESID 96 (M): C 176.075 176.075 175.596 0.479 RESID 96 (M): CA 54.302 54.302 53.532 0.770 RESID 96 (M): CB 33.487 33.487 34.719 -1.232 RESID 96 (M): H 8.414 8.414 8.229 0.185 RESID 97 (R): N 123.895 123.895 122.097 1.798 RESID 97 (R): C 174.886 174.886 176.154 -1.268 RESID 97 (R): CA 54.851 54.851 56.550 -1.698 RESID 97 (R): CB 29.102 29.102 30.739 -1.637 RESID 97 (R): H 8.668 8.668 8.465 0.203 RESID 98 (E): N 123.454 123.454 123.381 0.073 RESID 98 (E): C 174.698 174.698 175.639 -0.941 RESID 98 (E): CA 53.934 53.934 54.672 -0.738 RESID 98 (E): CB 28.870 28.870 29.438 -0.568 RESID 98 (E): H 8.640 8.640 8.865 -0.225 RESID 99 (P): C 177.310 177.310 176.704 0.606 RESID 99 (P): CA 62.255 62.255 61.985 0.270 RESID 100 (R): N 122.249 122.249 121.247 1.002 RESID 100 (R): C 178.541 178.541 178.509 0.032 RESID 100 (R): CA 52.791 52.791 53.803 -1.012 RESID 100 (R): CB 29.651 29.651 31.219 -1.568 RESID 100 (R): H 9.705 9.705 8.364 1.341 RESID 101 (G): N 117.171 117.171 108.523 8.648 RESID 101 (G): C 176.082 176.082 175.772 0.310 RESID 101 (G): CA 47.978 47.978 47.637 0.341 RESID 101 (G): H 11.576 11.576 9.090 2.486 RESID 102 (S): N 115.107 115.107 115.000 0.107 RESID 102 (S): C 176.928 176.928 176.505 0.423 RESID 102 (S): CA 60.505 60.505 60.854 -0.349 RESID 102 (S): CB 61.273 61.273 62.539 -1.266 RESID 102 (S): H 9.200 9.200 8.474 0.726 RESID 103 (D): N 123.327 123.327 123.283 0.044 RESID 103 (D): C 179.792 179.792 177.877 1.915 RESID 103 (D): CA 56.436 56.436 57.003 -0.567 RESID 103 (D): CB 40.660 40.660 40.444 0.216 RESID 103 (D): H 7.313 7.313 7.385 -0.072 RESID 104 (I): N 126.089 126.089 118.992 7.097 RESID 104 (I): C 172.708 172.708 176.492 -3.784 RESID 104 (I): CA 65.268 65.268 64.006 1.262 RESID 104 (I): CB 35.733 35.733 37.440 -1.707 RESID 104 (I): H 7.376 7.376 7.443 -0.067 RESID 105 (A): N 112.574 112.574 118.118 -5.544 RESID 105 (A): C 177.245 177.245 177.438 -0.193 RESID 105 (A): CA 50.158 50.158 51.748 -1.590 RESID 105 (A): CB 17.583 17.583 19.174 -1.591 RESID 105 (A): H 6.905 6.905 7.567 -0.662 RESID 106 (G): N 102.545 102.545 106.374 -3.829 RESID 106 (G): C 173.806 173.806 175.587 -1.781 RESID 106 (G): CA 44.935 44.935 46.045 -1.110 RESID 106 (G): H 6.901 6.901 7.336 -0.435 RESID 107 (T): N 113.545 113.545 115.458 -1.913 RESID 107 (T): C 176.994 176.994 175.843 1.151 RESID 107 (T): CA 63.491 63.491 64.916 -1.425 RESID 107 (T): CB 68.163 68.163 69.009 -0.846 RESID 107 (T): H 8.167 8.167 7.951 0.216 RESID 108 (T): N 106.587 106.587 112.470 -5.883 RESID 108 (T): C 173.286 173.286 174.268 -0.982 RESID 108 (T): CA 60.644 60.644 61.524 -0.880 RESID 108 (T): CB 68.841 68.841 69.688 -0.847 RESID 108 (T): H 7.078 7.078 7.587 -0.509 RESID 109 (S): N 112.545 112.545 117.144 -4.599 RESID 109 (S): C 174.072 174.072 173.665 0.407 RESID 109 (S): CA 53.759 53.759 57.063 -3.304 RESID 109 (S): CB 65.925 65.925 66.773 -0.848 RESID 109 (S): H 7.063 7.063 7.740 -0.677 RESID 110 (T): N 113.000 113.000 113.982 -0.982 RESID 110 (T): C 175.876 175.876 175.723 0.153 RESID 110 (T): CA 59.109 59.109 60.116 -1.007 RESID 110 (T): CB 70.769 70.769 70.392 0.377 RESID 110 (T): H 8.787 8.787 8.665 0.122 RESID 111 (L): N 122.955 122.955 123.449 -0.494 RESID 111 (L): C 178.190 178.190 178.467 -0.277 RESID 111 (L): CA 57.509 57.509 57.966 -0.457 RESID 111 (L): CB 39.984 39.984 41.197 -1.213 RESID 111 (L): H 8.744 8.744 8.642 0.102 RESID 112 (Q): N 116.038 116.038 118.078 -2.040 RESID 112 (Q): C 179.694 179.694 178.397 1.297 RESID 112 (Q): CA 59.104 59.104 59.486 -0.382 RESID 112 (Q): CB 26.831 26.831 28.177 -1.345 RESID 112 (Q): H 8.087 8.087 8.855 -0.768 RESID 113 (E): N 121.141 121.141 119.711 1.430 RESID 113 (E): C 177.739 177.739 178.961 -1.222 RESID 113 (E): CA 58.363 58.363 59.101 -0.738 RESID 113 (E): CB 28.268 28.268 29.167 -0.899 RESID 113 (E): H 7.597 7.597 7.621 -0.024 RESID 114 (Q): N 118.191 118.191 119.314 -1.123 RESID 114 (Q): C 178.242 178.242 178.461 -0.219 RESID 114 (Q): CA 59.584 59.584 59.434 0.149 RESID 114 (Q): CB 26.944 26.944 28.840 -1.896 RESID 114 (Q): H 7.939 7.939 8.157 -0.218 RESID 115 (I): N 118.450 118.450 119.642 -1.192 RESID 115 (I): C 179.560 179.560 178.472 1.088 RESID 115 (I): CA 65.128 65.128 63.633 1.495 RESID 115 (I): CB 37.374 37.374 36.728 0.646 RESID 115 (I): H 8.568 8.568 8.636 -0.068 RESID 116 (G): N 111.333 111.333 108.266 3.067 RESID 116 (G): C 176.068 176.068 175.745 0.323 RESID 116 (G): CA 46.753 46.753 46.827 -0.074 RESID 116 (G): H 8.096 8.096 8.152 -0.056 RESID 117 (W): N 121.898 121.898 121.072 0.826 RESID 117 (W): C 178.922 178.922 178.205 0.717 RESID 117 (W): CA 61.621 61.621 58.770 2.851 RESID 117 (W): CB 26.857 26.857 29.476 -2.619 RESID 117 (W): H 8.209 8.209 7.811 0.398 RESID 118 (M): N 116.542 116.542 117.767 -1.225 RESID 118 (M): C 177.388 177.388 177.376 0.012 RESID 118 (M): CA 59.236 59.236 57.872 1.364 RESID 118 (M): CB 33.926 33.926 32.656 1.270 RESID 118 (M): H 8.444 8.444 8.379 0.065 RESID 119 (T): N 105.059 105.059 108.925 -3.866 RESID 119 (T): C 173.698 173.698 174.597 -0.899 RESID 119 (T): CA 60.733 60.733 61.764 -1.031 RESID 119 (T): CB 69.513 69.513 69.400 0.113 RESID 119 (T): H 7.846 7.846 7.807 0.039 RESID 120 (H): N 123.771 123.771 123.987 -0.216 RESID 120 (H): CA 56.833 56.833 56.968 -0.135 RESID 120 (H): CB 28.064 28.064 30.907 -2.843 RESID 120 (H): H 7.164 7.164 7.761 -0.597 RESID 121 (N): N 119.903 119.903 119.476 0.427 RESID 121 (N): C 172.676 172.676 173.207 -0.531 RESID 121 (N): CA 48.856 48.856 50.084 -1.228 RESID 121 (N): CB 39.097 39.097 37.883 1.214 RESID 121 (N): H 7.343 7.343 7.368 -0.025 RESID 123 (P): C 177.534 177.534 176.365 1.169 RESID 123 (P): CA 63.741 63.741 62.837 0.904 RESID 123 (P): CB 31.775 31.775 32.176 -0.401 RESID 124 (I): N 122.849 122.849 122.114 0.735 RESID 124 (I): C 176.283 176.283 174.800 1.483 RESID 124 (I): CA 58.730 58.730 57.263 1.467 RESID 124 (I): CB 37.233 37.233 38.101 -0.868 RESID 124 (I): H 8.169 8.169 8.653 -0.484 RESID 125 (P): C 176.868 176.868 178.057 -1.189 RESID 125 (P): CA 62.385 62.385 62.201 0.184 RESID 125 (P): CB 27.782 27.782 29.538 -1.756 RESID 126 (V): N 116.294 116.294 116.995 -0.701 RESID 126 (V): C 176.590 176.590 176.949 -0.359 RESID 126 (V): CA 65.363 65.363 65.643 -0.280 RESID 126 (V): CB 29.835 29.835 30.906 -1.071 RESID 126 (V): H 8.970 8.970 8.134 0.836 RESID 127 (G): N 106.447 106.447 108.488 -2.041 RESID 127 (G): C 174.703 174.703 175.496 -0.793 RESID 127 (G): CA 46.749 46.749 47.255 -0.506 RESID 127 (G): H 7.652 7.652 8.508 -0.856 RESID 128 (E): N 121.623 121.623 122.145 -0.522 RESID 128 (E): C 179.564 179.564 178.967 0.597 RESID 128 (E): CA 57.803 57.803 59.145 -1.342 RESID 128 (E): CB 28.431 28.431 29.444 -1.013 RESID 128 (E): H 7.487 7.487 7.525 -0.038 RESID 129 (I): N 121.512 121.512 120.348 1.164 RESID 129 (I): C 176.160 176.160 177.244 -1.084 RESID 129 (I): CA 64.812 64.812 65.015 -0.203 RESID 129 (I): CB 37.048 37.048 37.603 -0.555 RESID 129 (I): H 7.989 7.989 8.012 -0.023 RESID 130 (Y): N 117.173 117.173 119.408 -2.235 RESID 130 (Y): C 178.253 178.253 177.032 1.221 RESID 130 (Y): CA 55.781 55.781 59.745 -3.964 RESID 130 (Y): CB 35.821 35.821 37.723 -1.902 RESID 130 (Y): H 7.165 7.165 7.596 -0.431 RESID 131 (K): N 116.783 116.783 119.483 -2.700 RESID 131 (K): C 177.704 177.704 178.619 -0.915 RESID 131 (K): CA 59.987 59.987 59.868 0.119 RESID 131 (K): CB 31.065 31.065 32.264 -1.199 RESID 131 (K): H 7.893 7.893 7.777 0.116 RESID 132 (R): N 118.109 118.109 119.948 -1.839 RESID 132 (R): C 179.163 179.163 178.792 0.371 RESID 132 (R): CA 59.443 59.443 59.173 0.270 RESID 132 (R): CB 28.311 28.311 29.610 -1.299 RESID 132 (R): H 7.444 7.444 7.810 -0.366 RESID 133 (W): N 122.208 122.208 118.512 3.696 RESID 133 (W): C 178.412 178.412 178.886 -0.474 RESID 133 (W): CA 57.982 57.982 58.703 -0.721 RESID 133 (W): CB 28.473 28.473 28.407 0.066 RESID 133 (W): H 7.848 7.848 7.530 0.318 RESID 134 (I): N 119.377 119.377 120.084 -0.707 RESID 134 (I): C 178.229 178.229 178.271 -0.042 RESID 134 (I): CA 64.967 64.967 65.748 -0.781 RESID 134 (I): CB 36.899 36.899 37.440 -0.541 RESID 134 (I): H 8.366 8.366 7.883 0.483 RESID 135 (I): N 121.583 121.583 120.002 1.581 RESID 135 (I): C 178.458 178.458 178.081 0.377 RESID 135 (I): CA 65.759 65.759 65.358 0.401 RESID 135 (I): CB 36.560 36.560 37.682 -1.122 RESID 135 (I): H 8.721 8.721 8.111 0.610 RESID 136 (L): N 122.910 122.910 120.911 1.999 RESID 136 (L): C 180.667 180.667 178.839 1.828 RESID 136 (L): CA 58.390 58.390 58.043 0.347 RESID 136 (L): CB 40.278 40.278 41.373 -1.095 RESID 136 (L): H 8.195 8.195 8.215 -0.020 RESID 137 (G): N 108.295 108.295 106.776 1.519 RESID 137 (G): C 175.559 175.559 176.141 -0.582 RESID 137 (G): CA 47.061 47.061 47.164 -0.103 RESID 137 (G): H 8.105 8.105 7.997 0.108 RESID 138 (L): N 123.082 123.082 122.320 0.762 RESID 138 (L): C 178.850 178.850 178.630 0.220 RESID 138 (L): CA 57.568 57.568 57.831 -0.263 RESID 138 (L): CB 40.986 40.986 41.499 -0.513 RESID 138 (L): H 9.333 9.333 8.265 1.068 RESID 139 (N): N 117.938 117.938 117.565 0.373 RESID 139 (N): C 177.742 177.742 177.416 0.326 RESID 139 (N): CA 56.583 56.583 56.797 -0.214 RESID 139 (N): CB 38.574 38.574 38.524 0.050 RESID 139 (N): H 8.607 8.607 8.335 0.272 RESID 140 (K): N 119.634 119.634 120.593 -0.959 RESID 140 (K): C 178.941 178.941 179.097 -0.156 RESID 140 (K): CA 59.532 59.532 59.341 0.191 RESID 140 (K): CB 31.590 31.590 32.384 -0.794 RESID 140 (K): H 7.489 7.489 7.553 -0.064 RESID 141 (I): N 120.495 120.495 119.811 0.684 RESID 141 (I): C 178.242 178.242 178.021 0.221 RESID 141 (I): CA 64.715 64.715 65.199 -0.484 RESID 141 (I): CB 37.361 37.361 38.178 -0.817 RESID 141 (I): H 7.820 7.820 8.013 -0.193 RESID 142 (V): N 118.963 118.963 119.406 -0.443 RESID 142 (V): C 178.837 178.837 177.959 0.878 RESID 142 (V): CA 65.102 65.102 65.803 -0.701 RESID 142 (V): CB 30.802 30.802 31.144 -0.342 RESID 142 (V): H 8.420 8.420 8.255 0.165 RESID 143 (R): N 118.110 118.110 120.877 -2.767 RESID 143 (R): C 177.905 177.905 178.282 -0.377 RESID 143 (R): CA 58.020 58.020 58.064 -0.044 RESID 143 (R): CB 29.103 29.103 30.230 -1.127 RESID 143 (R): H 7.513 7.513 8.049 -0.536 RESID 144 (M): N 118.063 118.063 115.286 2.777 RESID 144 (M): CA 57.002 57.002 58.080 -1.078 RESID 144 (M): CB 31.937 31.937 33.326 -1.389 RESID 144 (M): H 7.708 7.708 7.589 0.119 RESID 150 (I): C 175.950 175.950 176.576 -0.626 RESID 150 (I): CA 54.937 54.937 62.749 -7.812 RESID 151 (L): N 121.739 121.739 122.835 -1.096 RESID 151 (L): C 179.081 179.081 177.351 1.730 RESID 151 (L): CA 57.887 57.887 57.313 0.574 RESID 151 (L): CB 40.276 40.276 41.970 -1.694 RESID 151 (L): H 8.088 8.088 8.022 0.066 RESID 152 (D): N 116.919 116.919 117.264 -0.345 RESID 152 (D): CA 54.733 54.733 53.858 0.875 RESID 152 (D): CB 37.577 37.577 41.135 -3.558 RESID 152 (D): H 8.280 8.280 8.608 -0.328 RESID 154 (R): C 175.767 175.767 175.345 0.422 RESID 154 (R): CA 53.765 53.765 54.407 -0.643 RESID 154 (R): CB 31.828 31.828 33.412 -1.584 RESID 155 (Q): N 127.597 127.597 126.372 1.225 RESID 155 (Q): C 177.138 177.138 175.394 1.744 RESID 155 (Q): CA 55.402 55.402 55.957 -0.555 RESID 155 (Q): CB 26.369 26.369 29.542 -3.173 RESID 155 (Q): H 7.702 7.702 7.698 0.004 RESID 156 (G): N 116.971 116.971 112.716 4.255 RESID 156 (G): C 173.487 173.487 175.035 -1.548 RESID 156 (G): CA 44.620 44.620 43.045 1.575 RESID 156 (G): H 9.766 9.766 8.490 1.276 RESID 157 (P): C 177.024 177.024 177.176 -0.152 RESID 157 (P): CA 65.236 65.236 64.654 0.582 RESID 158 (K): N 115.398 115.398 115.487 -0.089 RESID 158 (K): C 175.647 175.647 175.693 -0.046 RESID 158 (K): CA 53.552 53.552 55.090 -1.538 RESID 158 (K): CB 31.288 31.288 32.785 -1.497 RESID 158 (K): H 8.449 8.449 7.960 0.489 RESID 159 (E): N 126.015 126.015 121.893 4.122 RESID 159 (E): C 174.613 174.613 174.908 -0.295 RESID 159 (E): CA 53.094 53.094 53.616 -0.522 RESID 159 (E): CB 30.960 30.960 30.295 0.665 RESID 159 (E): H 6.965 6.965 7.568 -0.603 RESID 160 (P): C 177.549 177.549 177.069 0.480 RESID 160 (P): CA 62.981 62.981 63.158 -0.177 RESID 160 (P): CB 31.569 31.569 32.134 -0.565 RESID 161 (F): N 128.330 128.330 125.649 2.681 RESID 161 (F): C 176.802 176.802 177.107 -0.305 RESID 161 (F): CA 62.509 62.509 62.362 0.147 RESID 161 (F): CB 38.425 38.425 39.782 -1.357 RESID 161 (F): H 9.365 9.365 9.139 0.226 RESID 162 (R): N 115.935 115.935 118.840 -2.905 RESID 162 (R): C 177.306 177.306 177.888 -0.582 RESID 162 (R): CA 59.309 59.309 59.355 -0.046 RESID 162 (R): CB 28.973 28.973 29.517 -0.544 RESID 162 (R): H 8.955 8.955 8.307 0.648 RESID 163 (D): N 119.341 119.341 119.168 0.173 RESID 163 (D): C 178.200 178.200 177.874 0.326 RESID 163 (D): CA 56.673 56.673 56.682 -0.009 RESID 163 (D): CB 39.404 39.404 40.754 -1.350 RESID 163 (D): H 6.915 6.915 7.683 -0.768 RESID 164 (Y): N 124.517 124.517 121.534 2.983 RESID 164 (Y): C 176.010 176.010 177.080 -1.070 RESID 164 (Y): CA 59.022 59.022 61.335 -2.313 RESID 164 (Y): CB 37.334 37.334 38.069 -0.735 RESID 164 (Y): H 7.449 7.449 7.573 -0.124 RESID 165 (V): N 120.308 120.308 119.077 1.231 RESID 165 (V): C 177.809 177.809 177.858 -0.049 RESID 165 (V): CA 66.119 66.119 66.945 -0.826 RESID 165 (V): CB 30.516 30.516 30.799 -0.283 RESID 165 (V): H 8.233 8.233 7.939 0.294 RESID 166 (D): N 118.556 118.556 119.132 -0.576 RESID 166 (D): C 178.967 178.967 178.698 0.269 RESID 166 (D): CA 57.397 57.397 57.463 -0.066 RESID 166 (D): CB 40.402 40.402 40.692 -0.290 RESID 166 (D): H 7.477 7.477 7.740 -0.263 RESID 167 (R): N 119.305 119.305 119.270 0.035 RESID 167 (R): C 179.130 179.130 178.790 0.340 RESID 167 (R): CA 59.632 59.632 59.294 0.338 RESID 167 (R): CB 29.301 29.301 30.198 -0.897 RESID 167 (R): H 7.763 7.763 7.839 -0.076 RESID 168 (F): N 124.615 124.615 121.737 2.878 RESID 168 (F): CA 61.879 61.879 61.504 0.375 RESID 168 (F): H 8.964 8.964 8.609 0.355 RESID 193 (N): C 175.073 175.073 174.027 1.046 RESID 193 (N): CA 52.412 52.412 52.308 0.104 RESID 193 (N): CB 37.527 37.527 39.248 -1.721 RESID 194 (A): N 124.930 124.930 122.413 2.517 RESID 194 (A): C 175.707 175.707 176.552 -0.845 RESID 194 (A): CA 51.299 51.299 51.796 -0.497 RESID 194 (A): CB 17.885 17.885 19.900 -2.015 RESID 194 (A): H 7.170 7.170 7.536 -0.366 RESID 195 (N): N 119.594 119.594 119.010 0.584 RESID 195 (N): C 172.979 172.979 175.270 -2.291 RESID 195 (N): CA 50.967 50.967 52.164 -1.197 RESID 195 (N): CB 34.808 34.808 37.110 -2.302 RESID 195 (N): H 8.983 8.983 8.189 0.794 RESID 196 (P): C 178.957 178.957 177.620 1.337 RESID 196 (P): CA 66.313 66.313 66.293 0.020 RESID 196 (P): CB 31.188 31.188 31.818 -0.630 RESID 197 (D): N 115.874 115.874 116.547 -0.673 RESID 197 (D): C 179.114 179.114 178.689 0.425 RESID 197 (D): CA 56.882 56.882 56.461 0.421 RESID 197 (D): CB 40.320 40.320 40.294 0.026 RESID 197 (D): H 7.625 7.625 8.428 -0.803 RESID 198 (C): N 116.924 116.924 119.890 -2.966 RESID 198 (C): C 176.465 176.465 176.097 0.368 RESID 198 (C): CA 63.169 63.169 61.724 1.445 RESID 198 (C): CB 27.167 27.167 28.314 -1.147 RESID 198 (C): H 8.464 8.464 9.135 -0.671 RESID 199 (K): N 122.133 122.133 120.612 1.521 RESID 199 (K): C 178.115 178.115 178.494 -0.379 RESID 199 (K): CA 60.964 60.964 60.066 0.898 RESID 199 (K): CB 31.361 31.361 32.205 -0.844 RESID 199 (K): H 9.412 9.412 8.445 0.967 RESID 200 (T): N 113.262 113.262 114.892 -1.630 RESID 200 (T): C 176.415 176.415 176.571 -0.156 RESID 200 (T): CA 66.219 66.219 66.443 -0.224 RESID 200 (T): CB 68.297 68.297 68.588 -0.291 RESID 200 (T): H 7.494 7.494 7.554 -0.060 RESID 201 (I): N 122.732 122.732 120.803 1.929 RESID 201 (I): C 178.415 178.415 178.243 0.172 RESID 201 (I): CA 63.967 63.967 64.142 -0.175 RESID 201 (I): CB 37.242 37.242 37.838 -0.596 RESID 201 (I): H 6.728 6.728 7.090 -0.362 RESID 202 (L): N 119.251 119.251 120.828 -1.577 RESID 202 (L): C 180.658 180.658 179.235 1.423 RESID 202 (L): CA 57.064 57.064 57.564 -0.500 RESID 202 (L): CB 40.987 40.987 41.624 -0.637 RESID 202 (L): H 8.385 8.385 8.459 -0.074 RESID 203 (K): N 119.240 119.240 118.625 0.615 RESID 203 (K): C 178.347 178.347 177.079 1.268 RESID 203 (K): CA 58.297 58.297 57.959 0.338 RESID 203 (K): CB 30.704 30.704 32.520 -1.816 RESID 203 (K): H 8.395 8.395 8.461 -0.066 RESID 204 (A): N 120.584 120.584 121.074 -0.490 RESID 204 (A): C 178.811 178.811 177.563 1.248 RESID 204 (A): CA 52.939 52.939 51.759 1.180 RESID 204 (A): CB 17.462 17.462 19.316 -1.854 RESID 204 (A): H 7.115 7.115 7.419 -0.304 RESID 205 (L): N 118.684 118.684 120.198 -1.514 RESID 205 (L): C 178.468 178.468 177.580 0.888 RESID 205 (L): CA 55.890 55.890 54.282 1.608 RESID 205 (L): CB 41.404 41.404 42.841 -1.437 RESID 205 (L): H 7.352 7.352 7.232 0.120 RESID 206 (G): N 104.984 104.984 107.405 -2.421 RESID 206 (G): C 171.732 171.732 174.839 -3.107 RESID 206 (G): CA 43.912 43.912 44.357 -0.445 RESID 206 (G): H 7.381 7.381 8.418 -1.037 RESID 207 (P): C 178.227 178.227 177.608 0.619 RESID 207 (P): CA 63.017 63.017 63.921 -0.904 RESID 207 (P): CB 30.945 30.945 32.098 -1.153 RESID 208 (G): N 110.320 110.320 106.833 3.487 RESID 208 (G): C 174.622 174.622 173.975 0.647 RESID 208 (G): CA 44.911 44.911 44.173 0.738 RESID 208 (G): H 8.686 8.686 8.081 0.605 RESID 209 (A): N 123.707 123.707 123.546 0.161 RESID 209 (A): C 177.737 177.737 177.362 0.375 RESID 209 (A): CA 52.003 52.003 52.661 -0.658 RESID 209 (A): CB 18.744 18.744 19.179 -0.435 RESID 209 (A): H 7.150 7.150 7.713 -0.563 RESID 210 (T): N 113.619 113.619 115.102 -1.483 RESID 210 (T): C 175.876 175.876 176.124 -0.248 RESID 210 (T): CA 60.024 60.024 60.717 -0.693 RESID 210 (T): CB 70.901 70.901 70.109 0.792 RESID 210 (T): H 8.527 8.527 7.914 0.613 RESID 211 (L): N 122.955 122.955 123.265 -0.310 RESID 211 (L): C 179.156 179.156 179.136 0.020 RESID 211 (L): CA 57.708 57.708 58.514 -0.806 RESID 211 (L): CB 40.105 40.105 41.060 -0.956 RESID 211 (L): H 8.744 8.744 8.777 -0.033 RESID 212 (E): N 117.895 117.895 119.302 -1.407 RESID 212 (E): C 179.562 179.562 178.838 0.724 RESID 212 (E): CA 59.890 59.890 59.940 -0.050 RESID 212 (E): CB 28.175 28.175 29.274 -1.099 RESID 212 (E): H 8.475 8.475 8.678 -0.203 RESID 213 (E): N 120.952 120.952 120.083 0.869 RESID 213 (E): C 180.145 180.145 178.799 1.346 RESID 213 (E): CA 58.972 58.972 59.024 -0.052 RESID 213 (E): CB 28.702 28.702 29.291 -0.589 RESID 213 (E): H 7.697 7.697 7.574 0.123 RESID 214 (M): N 120.336 120.336 118.657 1.679 RESID 214 (M): C 177.479 177.479 178.693 -1.214 RESID 214 (M): CA 59.799 59.799 57.942 1.857 RESID 214 (M): CB 32.189 32.189 31.447 0.742 RESID 214 (M): H 8.425 8.425 8.495 -0.070 RESID 215 (M): N 117.288 117.288 119.808 -2.520 RESID 215 (M): C 179.727 179.727 178.332 1.395 RESID 215 (M): CA 58.940 58.940 58.651 0.289 RESID 215 (M): CB 31.779 31.779 32.062 -0.283 RESID 215 (M): H 8.724 8.724 8.514 0.210 RESID 216 (T): N 117.071 117.071 114.569 2.502 RESID 216 (T): C 176.723 176.723 177.025 -0.302 RESID 216 (T): CA 66.075 66.075 66.643 -0.568 RESID 216 (T): CB 68.086 68.086 68.744 -0.658 RESID 216 (T): H 8.249 8.249 7.982 0.267 RESID 217 (A): N 123.326 123.326 124.692 -1.366 RESID 217 (A): C 179.598 179.598 178.623 0.975 RESID 217 (A): CA 54.428 54.428 54.485 -0.057 RESID 217 (A): CB 18.026 18.026 18.539 -0.513 RESID 217 (A): H 7.888 7.888 8.227 -0.339 RESID 218 (C): N 111.345 111.345 115.807 -4.462 RESID 218 (C): C 175.569 175.569 174.014 1.555 RESID 218 (C): CA 59.945 59.945 58.254 1.691 RESID 218 (C): CB 27.627 27.627 27.543 0.085 RESID 218 (C): H 7.323 7.323 7.713 -0.391 RESID 219 (Q): N 122.489 122.489 121.694 0.795 RESID 219 (Q): C 176.515 176.515 176.569 -0.054 RESID 219 (Q): CA 57.867 57.867 57.574 0.293 RESID 219 (Q): CB 27.685 27.685 28.951 -1.266 RESID 219 (Q): H 7.449 7.449 7.426 0.023 RESID 220 (G): N 109.961 109.961 114.349 -4.388 RESID 220 (G): C 174.537 174.537 173.942 0.595 RESID 220 (G): CA 44.908 44.908 45.456 -0.548 RESID 220 (G): H 8.537 8.537 8.719 -0.181 N HA C CA CB H RESID 3 (V): -1.168 ----- -0.283 -1.139 -2.054 -0.238 RESID 4 (Q): 1.046 ----- 1.391 0.575 0.378 -0.156 RESID 5 (N): 3.825 ----- -0.251 -2.169 -1.501 -0.042 RESID 6 (L): -4.447 ----- 0.106 -0.219 -0.906 -0.573 RESID 7 (Q): -0.612 ----- -0.001 -0.100 -1.124 -0.698 RESID 8 (G): 2.005 ----- 0.179 -0.161 ----- 0.456 RESID 9 (Q): 1.167 ----- -0.407 -1.261 -0.501 -0.175 RESID 10 (M): -1.718 ----- -0.125 -0.665 -0.822 -0.199 RESID 11 (V): -2.559 ----- -0.306 -0.772 -1.108 -0.017 RESID 12 (H): -0.151 ----- ----- 1.637 0.539 0.103 RESID 13 (Q): -1.031 ----- -0.170 -0.540 0.618 0.127 RESID 14 (A): -1.121 ----- 0.132 -0.310 -1.658 0.066 RESID 15 (I): 3.401 ----- -1.363 0.089 -0.474 -0.165 RESID 16 (S): 1.367 ----- -0.195 -1.338 -0.401 -0.026 RESID 17 (P): ----- ----- 0.837 -0.275 -0.617 ----- RESID 18 (R): 0.230 ----- 1.274 -0.570 -0.260 -0.655 RESID 19 (T): 1.684 ----- -0.682 -0.608 -0.686 0.335 RESID 20 (L): -1.561 ----- -0.029 -0.450 -1.575 -0.612 RESID 21 (N): -1.310 ----- 0.026 -0.574 -0.689 0.172 RESID 22 (A): -0.905 ----- ----- -0.652 -0.681 -0.290 RESID 23 (W): ----- ----- -2.202 -2.008 ----- ----- RESID 24 (V): -0.131 ----- 0.507 0.152 -0.420 0.170 RESID 25 (K): -3.223 ----- 0.108 -1.094 -1.588 0.128 RESID 26 (V): ----- ----- -0.565 -1.166 ----- ----- RESID 27 (V): 1.027 ----- 1.350 -0.974 ----- -0.123 RESID 28 (E): 1.275 ----- -0.606 -0.191 -0.403 0.648 RESID 29 (E): -2.112 ----- -0.376 0.025 -0.248 -0.079 RESID 30 (K): -3.927 ----- 1.083 0.906 1.301 -0.005 RESID 31 (A): 0.268 ----- -2.671 -1.720 -1.837 0.517 RESID 32 (F): -3.533 ----- -0.095 1.798 -1.359 -0.912 RESID 33 (S): -4.152 ----- -1.042 -1.787 -0.520 -0.410 RESID 34 (P): ----- ----- 0.144 0.236 -0.978 ----- RESID 35 (E): -1.063 ----- -1.184 -0.657 -0.087 -0.220 RESID 36 (V): -2.594 ----- -0.294 -1.206 -1.114 0.250 RESID 37 (I): -1.064 ----- 0.461 0.119 -1.469 -0.152 RESID 38 (P): ----- ----- 1.329 -1.111 -1.775 ----- RESID 39 (M): -0.895 ----- -1.032 -0.361 -0.968 -0.590 RESID 40 (F): 0.089 ----- 1.330 -0.146 -1.247 -0.156 RESID 41 (S): 0.002 ----- 0.103 0.933 ----- 0.210 RESID 42 (A): -0.520 ----- 0.016 -0.437 -1.397 0.251 RESID 43 (L): ----- ----- -1.717 -1.239 ----- ----- RESID 44 (S): -3.483 ----- 1.259 -1.163 0.138 -0.427 RESID 45 (E): 3.908 ----- 0.829 -0.050 -1.246 0.021 RESID 46 (G): 5.476 ----- 0.169 0.301 ----- 0.756 RESID 47 (A): -4.432 ----- 1.404 0.612 -0.249 -0.049 RESID 48 (T): -6.811 ----- 0.099 -0.787 0.490 0.554 RESID 49 (P): ----- ----- -1.330 0.423 -1.839 ----- RESID 50 (Q): -1.005 ----- 1.159 0.749 0.183 0.436 RESID 51 (D): 0.163 ----- -0.870 -0.072 0.193 0.237 RESID 52 (L): 0.843 ----- -0.088 -0.467 -2.419 -0.266 RESID 53 (N): 1.474 ----- 0.617 -0.143 -1.895 0.230 RESID 54 (T): 2.305 ----- 0.234 -0.007 -0.998 0.347 RESID 55 (M): 0.531 ----- 0.143 2.315 0.456 -0.123 RESID 56 (L): 1.545 ----- -0.762 0.126 -1.162 0.410 RESID 57 (N): -1.546 ----- -0.614 -1.163 -1.125 -0.242 RESID 58 (T): -1.177 ----- -0.934 -1.379 -0.357 -0.289 RESID 59 (V): 3.783 ----- -0.138 2.868 -0.653 -0.266 RESID 60 (G): 2.165 ----- -0.771 -2.289 ----- 0.723 RESID 61 (G): 1.008 ----- -1.422 -0.966 ----- -0.054 RESID 62 (H): -2.758 ----- ----- -0.222 0.409 0.662 RESID 63 (Q): -5.427 ----- 1.582 0.368 -1.409 0.386 RESID 64 (A): 0.133 ----- 1.577 0.022 -1.134 0.172 RESID 65 (A): 1.581 ----- 0.260 -0.496 -0.958 -0.025 RESID 66 (M): -2.958 ----- 1.075 -2.212 -2.355 -0.204 RESID 67 (Q): 1.954 ----- -0.305 -0.372 -1.665 -0.041 RESID 68 (M): 0.842 ----- 0.885 0.728 -0.164 -0.190 RESID 69 (L): 3.056 ----- -0.633 0.365 -0.420 -0.229 RESID 70 (K): 0.179 ----- 0.005 -1.200 -1.293 -0.049 RESID 71 (E): 0.673 ----- 0.299 -0.338 -1.002 0.294 RESID 72 (T): 0.779 ----- -0.937 -0.235 -0.348 0.067 RESID 73 (I): 0.242 ----- -0.790 -0.207 -0.881 -0.370 RESID 74 (N): -0.815 ----- 1.189 -0.960 -1.400 -0.359 RESID 75 (E): 1.649 ----- 0.814 -0.227 -0.865 0.047 RESID 76 (E): 1.685 ----- 1.022 -0.855 -2.770 -0.019 RESID 77 (A): 3.224 ----- -0.294 -0.592 -1.550 0.259 RESID 78 (A): -0.922 ----- 1.969 -0.501 -1.507 -0.245 RESID 79 (E): 1.628 ----- 0.362 -0.462 -1.336 0.045 RESID 80 (W): 0.034 ----- 1.546 0.360 -0.667 -0.293 RESID 81 (D): 1.617 ----- -0.612 0.045 -0.950 -0.088 RESID 82 (R): 1.022 ----- 0.180 0.613 -0.347 0.331 RESID 83 (L): 0.158 ----- -0.914 -1.373 -0.706 -0.389 RESID 84 (H): 2.963 ----- ----- -0.057 -2.019 -0.369 RESID 85 (P): ----- ----- -0.045 0.029 -1.448 ----- RESID 86 (V): -1.309 ----- 0.530 -1.461 -0.726 -0.126 RESID 87 (H): -0.862 ----- ----- 0.066 -2.280 0.288 RESID 88 (A): -1.669 ----- -0.147 -0.427 -0.659 -0.035 RESID 89 (G): 1.663 ----- -1.419 -0.400 ----- 0.898 RESID 90 (P): ----- ----- 0.817 -0.280 -1.209 ----- RESID 91 (I): 5.028 ----- 0.038 -0.461 -0.982 0.259 RESID 92 (A): 0.795 ----- -2.281 -0.571 -1.223 -0.215 RESID 93 (P): ----- ----- 0.990 -0.916 -1.247 ----- RESID 94 (G): 7.968 ----- 0.591 0.229 ----- 0.554 RESID 95 (Q): 0.710 ----- 0.496 -0.443 -2.188 -0.061 RESID 96 (M): 2.044 ----- 0.479 0.770 -1.232 0.185 RESID 97 (R): 1.798 ----- -1.268 -1.698 -1.637 0.203 RESID 98 (E): 0.073 ----- -0.941 -0.738 -0.568 -0.225 RESID 99 (P): ----- ----- 0.606 0.270 ----- ----- RESID 100 (R): 1.002 ----- 0.032 -1.012 -1.568 1.341 RESID 101 (G): 8.648 ----- 0.310 0.341 ----- 2.486 RESID 102 (S): 0.107 ----- 0.423 -0.349 -1.266 0.726 RESID 103 (D): 0.044 ----- 1.915 -0.567 0.216 -0.072 RESID 104 (I): 7.097 ----- -3.784 1.262 -1.707 -0.067 RESID 105 (A): -5.544 ----- -0.193 -1.590 -1.591 -0.662 RESID 106 (G): -3.829 ----- -1.781 -1.110 ----- -0.435 RESID 107 (T): -1.913 ----- 1.151 -1.425 -0.846 0.216 RESID 108 (T): -5.883 ----- -0.982 -0.880 -0.847 -0.509 RESID 109 (S): -4.599 ----- 0.407 -3.304 -0.848 -0.677 RESID 110 (T): -0.982 ----- 0.153 -1.007 0.377 0.122 RESID 111 (L): -0.494 ----- -0.277 -0.457 -1.213 0.102 RESID 112 (Q): -2.040 ----- 1.297 -0.382 -1.345 -0.768 RESID 113 (E): 1.430 ----- -1.222 -0.738 -0.899 -0.024 RESID 114 (Q): -1.123 ----- -0.219 0.149 -1.896 -0.218 RESID 115 (I): -1.192 ----- 1.088 1.495 0.646 -0.068 RESID 116 (G): 3.067 ----- 0.323 -0.074 ----- -0.056 RESID 117 (W): 0.826 ----- 0.717 2.851 -2.619 0.398 RESID 118 (M): -1.225 ----- 0.012 1.364 1.270 0.065 RESID 119 (T): -3.866 ----- -0.899 -1.031 0.113 0.039 RESID 120 (H): -0.216 ----- ----- -0.135 -2.843 -0.597 RESID 121 (N): 0.427 ----- -0.531 -1.228 1.214 -0.025 RESID 123 (P): ----- ----- 1.169 0.904 -0.401 ----- RESID 124 (I): 0.735 ----- 1.483 1.467 -0.868 -0.484 RESID 125 (P): ----- ----- -1.189 0.184 -1.756 ----- RESID 126 (V): -0.701 ----- -0.359 -0.280 -1.071 0.836 RESID 127 (G): -2.041 ----- -0.793 -0.506 ----- -0.856 RESID 128 (E): -0.522 ----- 0.597 -1.342 -1.013 -0.038 RESID 129 (I): 1.164 ----- -1.084 -0.203 -0.555 -0.023 RESID 130 (Y): -2.235 ----- 1.221 -3.964 -1.902 -0.431 RESID 131 (K): -2.700 ----- -0.915 0.119 -1.199 0.116 RESID 132 (R): -1.839 ----- 0.371 0.270 -1.299 -0.366 RESID 133 (W): 3.696 ----- -0.474 -0.721 0.066 0.318 RESID 134 (I): -0.707 ----- -0.042 -0.781 -0.541 0.483 RESID 135 (I): 1.581 ----- 0.377 0.401 -1.122 0.610 RESID 136 (L): 1.999 ----- 1.828 0.347 -1.095 -0.020 RESID 137 (G): 1.519 ----- -0.582 -0.103 ----- 0.108 RESID 138 (L): 0.762 ----- 0.220 -0.263 -0.513 1.068 RESID 139 (N): 0.373 ----- 0.326 -0.214 0.050 0.272 RESID 140 (K): -0.959 ----- -0.156 0.191 -0.794 -0.064 RESID 141 (I): 0.684 ----- 0.221 -0.484 -0.817 -0.193 RESID 142 (V): -0.443 ----- 0.878 -0.701 -0.342 0.165 RESID 143 (R): -2.767 ----- -0.377 -0.044 -1.127 -0.536 RESID 144 (M): 2.777 ----- ----- -1.078 -1.389 0.119 RESID 150 (I): ----- ----- -0.626 -7.812 ----- ----- RESID 151 (L): -1.096 ----- 1.730 0.574 -1.694 0.066 RESID 152 (D): -0.345 ----- ----- 0.875 -3.558 -0.328 RESID 154 (R): ----- ----- 0.422 -0.643 -1.584 ----- RESID 155 (Q): 1.225 ----- 1.744 -0.555 -3.173 0.004 RESID 156 (G): 4.255 ----- -1.548 1.575 ----- 1.276 RESID 157 (P): ----- ----- -0.152 0.582 ----- ----- RESID 158 (K): -0.089 ----- -0.046 -1.538 -1.497 0.489 RESID 159 (E): 4.122 ----- -0.295 -0.522 0.665 -0.603 RESID 160 (P): ----- ----- 0.480 -0.177 -0.565 ----- RESID 161 (F): 2.681 ----- -0.305 0.147 -1.357 0.226 RESID 162 (R): -2.905 ----- -0.582 -0.046 -0.544 0.648 RESID 163 (D): 0.173 ----- 0.326 -0.009 -1.350 -0.768 RESID 164 (Y): 2.983 ----- -1.070 -2.313 -0.735 -0.124 RESID 165 (V): 1.231 ----- -0.049 -0.826 -0.283 0.294 RESID 166 (D): -0.576 ----- 0.269 -0.066 -0.290 -0.263 RESID 167 (R): 0.035 ----- 0.340 0.338 -0.897 -0.076 RESID 168 (F): 2.878 ----- ----- 0.375 ----- 0.355 RESID 193 (N): ----- ----- 1.046 0.104 -1.721 ----- RESID 194 (A): 2.517 ----- -0.845 -0.497 -2.015 -0.366 RESID 195 (N): 0.584 ----- -2.291 -1.197 -2.302 0.794 RESID 196 (P): ----- ----- 1.337 0.020 -0.630 ----- RESID 197 (D): -0.673 ----- 0.425 0.421 0.026 -0.803 RESID 198 (C): -2.966 ----- 0.368 1.445 -1.147 -0.671 RESID 199 (K): 1.521 ----- -0.379 0.898 -0.844 0.967 RESID 200 (T): -1.630 ----- -0.156 -0.224 -0.291 -0.060 RESID 201 (I): 1.929 ----- 0.172 -0.175 -0.596 -0.362 RESID 202 (L): -1.577 ----- 1.423 -0.500 -0.637 -0.074 RESID 203 (K): 0.615 ----- 1.268 0.338 -1.816 -0.066 RESID 204 (A): -0.490 ----- 1.248 1.180 -1.854 -0.304 RESID 205 (L): -1.514 ----- 0.888 1.608 -1.437 0.120 RESID 206 (G): -2.421 ----- -3.107 -0.445 ----- -1.037 RESID 207 (P): ----- ----- 0.619 -0.904 -1.153 ----- RESID 208 (G): 3.487 ----- 0.647 0.738 ----- 0.605 RESID 209 (A): 0.161 ----- 0.375 -0.658 -0.435 -0.563 RESID 210 (T): -1.483 ----- -0.248 -0.693 0.792 0.613 RESID 211 (L): -0.310 ----- 0.020 -0.806 -0.956 -0.033 RESID 212 (E): -1.407 ----- 0.724 -0.050 -1.099 -0.203 RESID 213 (E): 0.869 ----- 1.346 -0.052 -0.589 0.123 RESID 214 (M): 1.679 ----- -1.214 1.857 0.742 -0.070 RESID 215 (M): -2.520 ----- 1.395 0.289 -0.283 0.210 RESID 216 (T): 2.502 ----- -0.302 -0.568 -0.658 0.267 RESID 217 (A): -1.366 ----- 0.975 -0.057 -0.513 -0.339 RESID 218 (C): -4.462 ----- 1.555 1.691 0.085 -0.391 RESID 219 (Q): 0.795 ----- -0.054 0.293 -1.266 0.023 RESID 220 (G): -4.388 ----- 0.595 -0.548 ----- -0.181 DATA CS_STAT_INFO N RMS: 2.472 ppm Count: 168 Average Difference: -0.031 +/- 2.479 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.980 ppm Count: 179 Average Difference: -0.050 +/- 0.981 ppm DATA CS_STAT_INFO CA RMS: 1.136 ppm Count: 188 Average Difference: 0.296 +/- 1.100 ppm DATA CS_STAT_INFO CB RMS: 1.271 ppm Count: 164 Average Difference: 0.936 +/- 0.863 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 168 Average Difference: -0.015 +/- 0.461 ppm ############################################################################ For conformer 43: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 117.389 4.408 RESID 2 (I): C 175.076 175.076 174.805 0.271 RESID 2 (I): CA 60.065 60.065 59.866 0.199 RESID 2 (I): CB 36.922 36.922 41.018 -4.096 RESID 2 (I): H 8.833 8.833 8.062 0.771 RESID 3 (V): N 123.386 123.386 123.770 -0.384 RESID 3 (V): C 173.600 173.600 174.029 -0.429 RESID 3 (V): CA 58.889 58.889 60.240 -1.351 RESID 3 (V): CB 34.329 34.329 36.605 -2.276 RESID 3 (V): H 8.866 8.866 8.960 -0.094 RESID 4 (Q): N 122.509 122.509 122.424 0.085 RESID 4 (Q): C 176.878 176.878 175.786 1.092 RESID 4 (Q): CA 54.598 54.598 54.316 0.282 RESID 4 (Q): CB 29.830 29.830 30.629 -0.799 RESID 4 (Q): H 8.295 8.295 8.407 -0.112 RESID 5 (N): N 124.919 124.919 123.762 1.157 RESID 5 (N): C 177.265 177.265 177.157 0.108 RESID 5 (N): CA 50.735 50.735 53.536 -2.801 RESID 5 (N): CB 38.044 38.044 39.132 -1.087 RESID 5 (N): H 8.826 8.826 8.929 -0.103 RESID 6 (L): N 119.054 119.054 121.873 -2.819 RESID 6 (L): C 178.117 178.117 177.184 0.933 RESID 6 (L): CA 57.091 57.091 57.337 -0.246 RESID 6 (L): CB 40.486 40.486 41.580 -1.094 RESID 6 (L): H 8.122 8.122 8.657 -0.535 RESID 7 (Q): N 116.418 116.418 117.224 -0.806 RESID 7 (Q): C 176.219 176.219 176.510 -0.291 RESID 7 (Q): CA 55.744 55.744 55.556 0.188 RESID 7 (Q): CB 27.704 27.704 28.117 -0.413 RESID 7 (Q): H 7.508 7.508 7.827 -0.319 RESID 8 (G): N 108.195 108.195 107.460 0.735 RESID 8 (G): C 174.173 174.173 173.914 0.259 RESID 8 (G): CA 44.989 44.989 45.126 -0.137 RESID 8 (G): H 8.030 8.030 7.685 0.345 RESID 9 (Q): N 120.479 120.479 118.950 1.529 RESID 9 (Q): C 175.131 175.131 175.348 -0.217 RESID 9 (Q): CA 53.889 53.889 55.297 -1.408 RESID 9 (Q): CB 28.735 28.735 29.298 -0.563 RESID 9 (Q): H 7.856 7.856 7.981 -0.124 RESID 10 (M): N 121.290 121.290 122.763 -1.473 RESID 10 (M): C 175.928 175.928 176.097 -0.169 RESID 10 (M): CA 53.759 53.759 54.802 -1.043 RESID 10 (M): CB 30.347 30.347 31.891 -1.544 RESID 10 (M): H 8.403 8.403 8.630 -0.227 RESID 11 (V): N 120.364 120.364 123.651 -3.287 RESID 11 (V): C 174.208 174.208 174.535 -0.327 RESID 11 (V): CA 59.235 59.235 59.402 -0.167 RESID 11 (V): CB 34.606 34.606 35.919 -1.313 RESID 11 (V): H 9.036 9.036 8.982 0.054 RESID 12 (H): N 121.877 121.877 119.690 2.187 RESID 12 (H): CA 56.827 56.827 53.989 2.838 RESID 12 (H): CB 31.713 31.713 29.936 1.777 RESID 12 (H): H 8.642 8.642 7.579 1.063 RESID 13 (Q): N 126.102 126.102 124.629 1.473 RESID 13 (Q): C 173.703 173.703 174.357 -0.654 RESID 13 (Q): CA 53.626 53.626 54.431 -0.805 RESID 13 (Q): CB 31.524 31.524 30.711 0.813 RESID 13 (Q): H 7.905 7.905 8.146 -0.241 RESID 14 (A): N 125.798 125.798 129.134 -3.336 RESID 14 (A): C 178.115 178.115 178.053 0.062 RESID 14 (A): CA 51.739 51.739 52.337 -0.598 RESID 14 (A): CB 18.009 18.009 19.557 -1.548 RESID 14 (A): H 8.248 8.248 8.390 -0.142 RESID 15 (I): N 121.853 121.853 121.886 -0.033 RESID 15 (I): C 174.670 174.670 176.627 -1.957 RESID 15 (I): CA 61.604 61.604 61.625 -0.021 RESID 15 (I): CB 37.613 37.613 37.939 -0.326 RESID 15 (I): H 8.207 8.207 8.461 -0.254 RESID 16 (S): N 123.681 123.681 121.536 2.145 RESID 16 (S): C 174.298 174.298 174.628 -0.330 RESID 16 (S): CA 55.823 55.823 56.825 -1.002 RESID 16 (S): CB 63.057 63.057 63.985 -0.928 RESID 16 (S): H 8.391 8.391 8.263 0.128 RESID 17 (P): C 178.827 178.827 178.108 0.719 RESID 17 (P): CA 65.038 65.038 65.197 -0.159 RESID 17 (P): CB 31.142 31.142 31.812 -0.670 RESID 18 (R): N 116.467 116.467 116.403 0.064 RESID 18 (R): C 179.351 179.351 178.291 1.060 RESID 18 (R): CA 58.853 58.853 60.288 -1.435 RESID 18 (R): CB 28.926 28.926 30.077 -1.151 RESID 18 (R): H 7.914 7.914 7.725 0.189 RESID 19 (T): N 119.838 119.838 115.530 4.308 RESID 19 (T): C 175.796 175.796 176.421 -0.625 RESID 19 (T): CA 65.919 65.919 65.829 0.090 RESID 19 (T): CB 67.762 67.762 68.283 -0.521 RESID 19 (T): H 7.620 7.620 7.348 0.272 RESID 20 (L): N 121.383 121.383 122.954 -1.571 RESID 20 (L): C 178.591 178.591 179.622 -1.031 RESID 20 (L): CA 57.802 57.802 58.167 -0.365 RESID 20 (L): CB 40.426 40.426 41.642 -1.216 RESID 20 (L): H 7.963 7.963 8.566 -0.603 RESID 21 (N): N 116.284 116.284 117.569 -1.285 RESID 21 (N): C 177.526 177.526 177.713 -0.187 RESID 21 (N): CA 55.679 55.679 56.028 -0.349 RESID 21 (N): CB 37.657 37.657 37.841 -0.184 RESID 21 (N): H 8.518 8.518 8.331 0.187 RESID 22 (A): N 122.464 122.464 123.667 -1.203 RESID 22 (A): CA 54.486 54.486 55.179 -0.693 RESID 22 (A): CB 17.409 17.409 18.179 -0.770 RESID 22 (A): H 7.686 7.686 8.022 -0.336 RESID 23 (W): C 175.906 175.906 178.117 -2.211 RESID 23 (W): CA 58.118 58.118 60.066 -1.948 RESID 24 (V): N 118.364 118.364 119.550 -1.186 RESID 24 (V): C 178.306 178.306 177.564 0.742 RESID 24 (V): CA 66.121 66.121 65.943 0.178 RESID 24 (V): CB 30.675 30.675 31.903 -1.228 RESID 24 (V): H 8.211 8.211 8.189 0.022 RESID 25 (K): N 118.058 118.058 120.415 -2.357 RESID 25 (K): C 178.704 178.704 178.802 -0.098 RESID 25 (K): CA 58.386 58.386 59.538 -1.152 RESID 25 (K): CB 30.792 30.792 32.393 -1.601 RESID 25 (K): H 7.664 7.664 7.531 0.133 RESID 26 (V): C 177.469 177.469 177.796 -0.327 RESID 26 (V): CA 65.601 65.601 66.681 -1.080 RESID 27 (V): N 120.450 120.450 119.117 1.333 RESID 27 (V): C 179.017 179.017 177.885 1.132 RESID 27 (V): CA 65.332 65.332 66.162 -0.830 RESID 27 (V): H 7.267 7.267 7.414 -0.147 RESID 28 (E): N 120.013 120.013 118.901 1.112 RESID 28 (E): C 178.548 178.548 179.126 -0.578 RESID 28 (E): CA 58.829 58.829 59.282 -0.453 RESID 28 (E): CB 28.996 28.996 29.497 -0.501 RESID 28 (E): H 8.152 8.152 7.513 0.639 RESID 29 (E): N 116.341 116.341 118.659 -2.318 RESID 29 (E): C 178.425 178.425 178.718 -0.293 RESID 29 (E): CA 58.074 58.074 58.097 -0.023 RESID 29 (E): CB 29.963 29.963 30.284 -0.321 RESID 29 (E): H 8.016 8.016 8.011 0.005 RESID 30 (K): N 115.917 115.917 120.301 -4.384 RESID 30 (K): C 176.723 176.723 175.642 1.081 RESID 30 (K): CA 54.979 54.979 54.379 0.600 RESID 30 (K): CB 31.428 31.428 30.379 1.049 RESID 30 (K): H 8.305 8.305 8.283 0.022 RESID 31 (A): N 123.568 123.568 123.074 0.494 RESID 31 (A): C 174.002 174.002 176.885 -2.883 RESID 31 (A): CA 52.659 52.659 54.417 -1.758 RESID 31 (A): CB 16.561 16.561 18.582 -2.021 RESID 31 (A): H 7.776 7.776 7.271 0.505 RESID 32 (F): N 113.734 113.734 117.158 -3.424 RESID 32 (F): C 174.655 174.655 174.488 0.167 RESID 32 (F): CA 57.609 57.609 55.961 1.648 RESID 32 (F): CB 36.684 36.684 38.133 -1.449 RESID 32 (F): H 7.165 7.165 8.107 -0.942 RESID 33 (S): N 114.771 114.771 118.329 -3.558 RESID 33 (S): C 173.330 173.330 174.465 -1.135 RESID 33 (S): CA 56.575 56.575 57.556 -0.981 RESID 33 (S): CB 62.710 62.710 63.372 -0.662 RESID 33 (S): H 7.103 7.103 7.556 -0.453 RESID 34 (P): C 178.587 178.587 178.332 0.255 RESID 34 (P): CA 65.758 65.758 65.380 0.378 RESID 34 (P): CB 30.853 30.853 31.781 -0.928 RESID 35 (E): N 116.146 116.146 115.504 0.642 RESID 35 (E): C 177.344 177.344 178.677 -1.333 RESID 35 (E): CA 58.325 58.325 59.120 -0.795 RESID 35 (E): CB 28.896 28.896 28.757 0.139 RESID 35 (E): H 8.524 8.524 8.795 -0.271 RESID 36 (V): N 117.234 117.234 120.041 -2.807 RESID 36 (V): C 176.812 176.812 177.781 -0.969 RESID 36 (V): CA 64.662 64.662 66.332 -1.670 RESID 36 (V): CB 30.815 30.815 31.520 -0.705 RESID 36 (V): H 8.182 8.182 7.980 0.202 RESID 37 (I): N 119.576 119.576 120.315 -0.739 RESID 37 (I): C 175.364 175.364 174.897 0.467 RESID 37 (I): CA 67.294 67.294 67.245 0.049 RESID 37 (I): CB 34.073 34.073 35.557 -1.484 RESID 37 (I): H 7.438 7.438 7.541 -0.103 RESID 38 (P): C 180.208 180.208 178.872 1.336 RESID 38 (P): CA 64.949 64.949 66.116 -1.167 RESID 38 (P): CB 29.647 29.647 31.615 -1.968 RESID 39 (M): N 116.366 116.366 117.200 -0.834 RESID 39 (M): C 177.328 177.328 178.429 -1.101 RESID 39 (M): CA 57.774 57.774 57.815 -0.041 RESID 39 (M): CB 31.107 31.107 31.855 -0.748 RESID 39 (M): H 7.018 7.018 7.615 -0.597 RESID 40 (F): N 120.980 120.980 121.077 -0.097 RESID 40 (F): C 178.739 178.739 177.456 1.283 RESID 40 (F): CA 61.458 61.458 61.513 -0.055 RESID 40 (F): CB 37.615 37.615 38.967 -1.352 RESID 40 (F): H 8.748 8.748 8.957 -0.209 RESID 41 (S): N 114.837 114.837 114.969 -0.132 RESID 41 (S): C 175.784 175.784 176.585 -0.801 RESID 41 (S): CA 61.979 61.979 61.210 0.769 RESID 41 (S): H 8.327 8.327 8.067 0.260 RESID 42 (A): N 122.409 122.409 124.064 -1.655 RESID 42 (A): C 180.423 180.423 180.335 0.088 RESID 42 (A): CA 54.191 54.191 54.714 -0.523 RESID 42 (A): CB 17.418 17.418 18.552 -1.135 RESID 42 (A): H 7.703 7.703 7.554 0.149 RESID 43 (L): C 176.663 176.663 178.447 -1.784 RESID 43 (L): CA 55.701 55.701 56.972 -1.272 RESID 44 (S): N 109.630 109.630 112.458 -2.828 RESID 44 (S): C 174.789 174.789 173.826 0.963 RESID 44 (S): CA 57.060 57.060 58.014 -0.954 RESID 44 (S): CB 62.801 62.801 62.551 0.250 RESID 44 (S): H 7.083 7.083 7.538 -0.455 RESID 45 (E): N 125.573 125.573 121.505 4.068 RESID 45 (E): C 178.209 178.209 177.064 1.145 RESID 45 (E): CA 57.828 57.828 57.606 0.222 RESID 45 (E): CB 28.286 28.286 29.549 -1.263 RESID 45 (E): H 7.005 7.005 7.057 -0.052 RESID 46 (G): N 115.883 115.883 111.283 4.600 RESID 46 (G): C 174.335 174.335 174.279 0.056 RESID 46 (G): CA 45.438 45.438 44.932 0.506 RESID 46 (G): H 9.218 9.218 8.448 0.770 RESID 47 (A): N 120.289 120.289 124.780 -4.491 RESID 47 (A): C 178.457 178.457 177.057 1.400 RESID 47 (A): CA 52.699 52.699 52.064 0.635 RESID 47 (A): CB 19.300 19.300 19.532 -0.232 RESID 47 (A): H 7.425 7.425 7.467 -0.042 RESID 48 (T): N 109.456 109.456 116.245 -6.789 RESID 48 (T): C 174.625 174.625 174.509 0.116 RESID 48 (T): CA 59.497 59.497 60.259 -0.762 RESID 48 (T): CB 68.913 68.913 68.367 0.546 RESID 48 (T): H 8.714 8.714 8.114 0.600 RESID 49 (P): C 176.943 176.943 178.543 -1.600 RESID 49 (P): CA 66.751 66.751 66.341 0.410 RESID 49 (P): CB 29.736 29.736 31.568 -1.832 RESID 50 (Q): N 116.430 116.430 116.663 -0.233 RESID 50 (Q): C 178.919 178.919 178.038 0.881 RESID 50 (Q): CA 59.693 59.693 59.252 0.441 RESID 50 (Q): CB 28.084 28.084 27.889 0.195 RESID 50 (Q): H 8.343 8.343 8.523 -0.180 RESID 51 (D): N 120.777 120.777 120.551 0.226 RESID 51 (D): C 178.224 178.224 179.063 -0.839 RESID 51 (D): CA 57.243 57.243 57.260 -0.017 RESID 51 (D): CB 40.659 40.659 40.400 0.259 RESID 51 (D): H 7.911 7.911 7.635 0.276 RESID 52 (L): N 120.348 120.348 119.655 0.693 RESID 52 (L): C 178.982 178.982 179.134 -0.152 RESID 52 (L): CA 57.719 57.719 58.312 -0.593 RESID 52 (L): CB 39.370 39.370 41.800 -2.430 RESID 52 (L): H 8.047 8.047 8.267 -0.220 RESID 53 (N): N 118.184 118.184 117.664 0.520 RESID 53 (N): C 178.149 178.149 177.605 0.544 RESID 53 (N): CA 56.040 56.040 56.636 -0.596 RESID 53 (N): CB 36.716 36.716 38.500 -1.784 RESID 53 (N): H 8.598 8.598 8.398 0.200 RESID 54 (T): N 120.221 120.221 118.431 1.790 RESID 54 (T): C 177.093 177.093 176.477 0.616 RESID 54 (T): CA 66.747 66.747 66.793 -0.046 RESID 54 (T): CB 67.605 67.605 68.632 -1.027 RESID 54 (T): H 8.376 8.376 8.055 0.321 RESID 55 (M): N 120.351 120.351 119.559 0.792 RESID 55 (M): C 179.471 179.471 178.792 0.679 RESID 55 (M): CA 59.922 59.922 57.195 2.727 RESID 55 (M): CB 32.091 32.091 31.488 0.603 RESID 55 (M): H 7.899 7.899 8.005 -0.106 RESID 56 (L): N 121.056 121.056 120.283 0.773 RESID 56 (L): C 178.977 178.977 179.577 -0.600 RESID 56 (L): CA 57.792 57.792 58.171 -0.379 RESID 56 (L): CB 40.223 40.223 41.512 -1.289 RESID 56 (L): H 8.531 8.531 8.034 0.497 RESID 57 (N): N 116.462 116.462 118.030 -1.568 RESID 57 (N): C 177.102 177.102 177.938 -0.836 RESID 57 (N): CA 54.773 54.773 56.432 -1.659 RESID 57 (N): CB 37.592 37.592 38.624 -1.032 RESID 57 (N): H 8.376 8.376 8.565 -0.189 RESID 58 (T): N 111.759 111.759 115.421 -3.662 RESID 58 (T): C 174.958 174.958 175.895 -0.937 RESID 58 (T): CA 63.640 63.640 65.449 -1.809 RESID 58 (T): CB 69.069 69.069 69.134 -0.065 RESID 58 (T): H 7.485 7.485 7.843 -0.358 RESID 59 (V): N 120.111 120.111 115.131 4.980 RESID 59 (V): C 175.994 175.994 176.883 -0.889 RESID 59 (V): CA 62.564 62.564 60.817 1.747 RESID 59 (V): CB 30.523 30.523 31.278 -0.755 RESID 59 (V): H 7.304 7.304 7.537 -0.233 RESID 60 (G): N 113.268 113.268 111.032 2.236 RESID 60 (G): C 174.472 174.472 175.245 -0.773 RESID 60 (G): CA 44.892 44.892 47.304 -2.412 RESID 60 (G): H 8.192 8.192 7.506 0.686 RESID 61 (G): N 108.982 108.982 108.511 0.471 RESID 61 (G): C 173.931 173.931 175.407 -1.476 RESID 61 (G): CA 44.891 44.891 45.997 -1.106 RESID 61 (G): H 8.208 8.208 8.384 -0.176 RESID 62 (H): N 119.366 119.366 122.213 -2.847 RESID 62 (H): CA 55.375 55.375 56.035 -0.660 RESID 62 (H): CB 28.338 28.338 27.886 0.452 RESID 62 (H): H 8.250 8.250 7.779 0.471 RESID 63 (Q): N 120.109 120.109 124.903 -4.794 RESID 63 (Q): C 178.616 178.616 177.554 1.062 RESID 63 (Q): CA 60.120 60.120 59.723 0.397 RESID 63 (Q): CB 27.520 27.520 29.013 -1.493 RESID 63 (Q): H 8.314 8.314 7.952 0.362 RESID 64 (A): N 122.074 122.074 121.847 0.227 RESID 64 (A): C 180.645 180.645 179.239 1.406 RESID 64 (A): CA 54.781 54.781 54.962 -0.181 RESID 64 (A): CB 16.830 16.830 18.106 -1.276 RESID 64 (A): H 8.641 8.641 8.489 0.152 RESID 65 (A): N 122.037 122.037 121.757 0.280 RESID 65 (A): C 179.165 179.165 179.227 -0.062 RESID 65 (A): CA 54.300 54.300 55.017 -0.716 RESID 65 (A): CB 17.403 17.403 18.578 -1.175 RESID 65 (A): H 7.947 7.947 8.283 -0.336 RESID 66 (M): N 115.905 115.905 119.066 -3.161 RESID 66 (M): C 179.427 179.427 178.137 1.290 RESID 66 (M): CA 56.210 56.210 58.175 -1.966 RESID 66 (M): CB 29.680 29.680 31.937 -2.257 RESID 66 (M): H 8.328 8.328 8.494 -0.166 RESID 67 (Q): N 120.620 120.620 119.438 1.182 RESID 67 (Q): C 178.381 178.381 178.416 -0.035 RESID 67 (Q): CA 58.494 58.494 59.199 -0.705 RESID 67 (Q): CB 26.902 26.902 28.651 -1.749 RESID 67 (Q): H 8.177 8.177 8.177 -0.000 RESID 68 (M): N 119.708 119.708 118.291 1.417 RESID 68 (M): C 179.669 179.669 179.056 0.613 RESID 68 (M): CA 58.422 58.422 57.569 0.853 RESID 68 (M): CB 31.717 31.717 32.022 -0.305 RESID 68 (M): H 7.565 7.565 7.736 -0.171 RESID 69 (L): N 123.233 123.233 120.090 3.143 RESID 69 (L): C 178.454 178.454 178.924 -0.470 RESID 69 (L): CA 58.509 58.509 58.040 0.469 RESID 69 (L): CB 40.712 40.712 41.141 -0.429 RESID 69 (L): H 8.292 8.292 8.496 -0.204 RESID 70 (K): N 119.545 119.545 120.416 -0.871 RESID 70 (K): C 178.891 178.891 178.716 0.175 RESID 70 (K): CA 59.369 59.369 60.353 -0.984 RESID 70 (K): CB 30.800 30.800 32.321 -1.520 RESID 70 (K): H 8.309 8.309 8.388 -0.079 RESID 71 (E): N 119.052 119.052 118.026 1.026 RESID 71 (E): C 179.463 179.463 179.361 0.102 RESID 71 (E): CA 59.085 59.085 59.429 -0.344 RESID 71 (E): CB 28.395 28.395 29.540 -1.145 RESID 71 (E): H 8.167 8.167 7.965 0.202 RESID 72 (T): N 117.959 117.959 117.101 0.858 RESID 72 (T): C 175.916 175.916 176.522 -0.606 RESID 72 (T): CA 66.929 66.929 67.207 -0.277 RESID 72 (T): CB 68.245 68.245 68.753 -0.508 RESID 72 (T): H 7.798 7.798 7.709 0.089 RESID 73 (I): N 122.304 122.304 122.169 0.135 RESID 73 (I): C 176.862 176.862 177.531 -0.669 RESID 73 (I): CA 65.578 65.578 65.818 -0.240 RESID 73 (I): CB 37.005 37.005 37.741 -0.736 RESID 73 (I): H 8.264 8.264 8.632 -0.368 RESID 74 (N): N 116.969 116.969 118.518 -1.549 RESID 74 (N): C 178.642 178.642 177.150 1.492 RESID 74 (N): CA 55.608 55.608 56.962 -1.354 RESID 74 (N): CB 36.993 36.993 38.547 -1.554 RESID 74 (N): H 8.168 8.168 8.528 -0.360 RESID 75 (E): N 122.119 122.119 120.696 1.423 RESID 75 (E): C 179.549 179.549 178.763 0.786 RESID 75 (E): CA 58.922 58.922 59.697 -0.775 RESID 75 (E): CB 28.408 28.408 29.626 -1.218 RESID 75 (E): H 7.917 7.917 7.893 0.024 RESID 76 (E): N 120.864 120.864 119.154 1.710 RESID 76 (E): C 179.419 179.419 178.518 0.901 RESID 76 (E): CA 57.666 57.666 58.416 -0.750 RESID 76 (E): CB 26.090 26.090 28.447 -2.357 RESID 76 (E): H 8.093 8.093 8.111 -0.018 RESID 77 (A): N 124.313 124.313 121.449 2.864 RESID 77 (A): C 178.886 178.886 179.201 -0.315 RESID 77 (A): CA 54.409 54.409 54.950 -0.541 RESID 77 (A): CB 16.646 16.646 18.151 -1.505 RESID 77 (A): H 8.252 8.252 8.007 0.245 RESID 78 (A): N 119.677 119.677 121.114 -1.437 RESID 78 (A): C 181.363 181.363 179.508 1.855 RESID 78 (A): CA 54.216 54.216 54.609 -0.394 RESID 78 (A): CB 16.780 16.780 18.427 -1.647 RESID 78 (A): H 7.448 7.448 7.706 -0.258 RESID 79 (E): N 121.439 121.439 119.659 1.780 RESID 79 (E): C 178.435 178.435 178.626 -0.191 RESID 79 (E): CA 58.108 58.108 58.966 -0.858 RESID 79 (E): CB 28.086 28.086 29.746 -1.660 RESID 79 (E): H 7.703 7.703 7.617 0.086 RESID 80 (W): N 121.542 121.542 120.864 0.678 RESID 80 (W): C 179.638 179.638 178.545 1.093 RESID 80 (W): CA 61.332 61.332 60.459 0.873 RESID 80 (W): CB 28.839 28.839 29.736 -0.897 RESID 80 (W): H 8.403 8.403 8.839 -0.436 RESID 81 (D): N 120.032 120.032 116.850 3.182 RESID 81 (D): C 178.560 178.560 178.555 0.005 RESID 81 (D): CA 57.136 57.136 57.151 -0.015 RESID 81 (D): CB 38.998 38.998 39.756 -0.758 RESID 81 (D): H 8.160 8.160 8.189 -0.029 RESID 82 (R): N 121.010 121.010 119.619 1.391 RESID 82 (R): C 178.218 178.218 178.409 -0.191 RESID 82 (R): CA 58.773 58.773 58.672 0.101 RESID 82 (R): CB 29.634 29.634 30.292 -0.658 RESID 82 (R): H 7.773 7.773 7.370 0.403 RESID 83 (L): N 117.073 117.073 118.462 -1.389 RESID 83 (L): C 176.303 176.303 177.243 -0.940 RESID 83 (L): CA 54.728 54.728 56.596 -1.868 RESID 83 (L): CB 41.595 41.595 42.346 -0.751 RESID 83 (L): H 7.524 7.524 7.771 -0.247 RESID 84 (H): N 117.332 117.332 115.113 2.219 RESID 84 (H): CA 52.667 52.667 52.565 0.102 RESID 84 (H): CB 26.492 26.492 29.745 -3.253 RESID 84 (H): H 7.605 7.605 8.048 -0.443 RESID 85 (P): C 177.121 177.121 176.704 0.417 RESID 85 (P): CA 62.693 62.693 62.779 -0.086 RESID 85 (P): CB 30.970 30.970 32.466 -1.496 RESID 86 (V): N 121.026 121.026 123.110 -2.084 RESID 86 (V): C 176.285 176.285 176.681 -0.396 RESID 86 (V): CA 61.702 61.702 63.608 -1.906 RESID 86 (V): CB 31.980 31.980 32.444 -0.464 RESID 86 (V): H 8.128 8.128 8.344 -0.216 RESID 87 (H): N 125.331 125.331 124.950 0.381 RESID 87 (H): CA 55.413 55.413 55.425 -0.012 RESID 87 (H): CB 29.192 29.192 31.248 -2.057 RESID 87 (H): H 8.764 8.764 8.639 0.125 RESID 88 (A): N 127.669 127.669 128.913 -1.244 RESID 88 (A): C 177.486 177.486 178.224 -0.738 RESID 88 (A): CA 51.838 51.838 52.314 -0.476 RESID 88 (A): CB 18.382 18.382 18.738 -0.355 RESID 88 (A): H 8.390 8.390 8.448 -0.058 RESID 89 (G): N 109.329 109.329 108.358 0.971 RESID 89 (G): C 171.236 171.236 172.716 -1.480 RESID 89 (G): CA 43.948 43.948 44.075 -0.127 RESID 89 (G): H 7.941 7.941 7.210 0.731 RESID 90 (P): C 176.958 176.958 176.139 0.819 RESID 90 (P): CA 62.511 62.511 62.665 -0.154 RESID 90 (P): CB 31.228 31.228 32.468 -1.240 RESID 91 (I): N 122.182 122.182 121.491 0.691 RESID 91 (I): C 175.783 175.783 176.321 -0.538 RESID 91 (I): CA 59.715 59.715 59.518 0.197 RESID 91 (I): CB 37.690 37.690 37.264 0.426 RESID 91 (I): H 8.241 8.241 8.181 0.060 RESID 92 (A): N 130.752 130.752 130.660 0.092 RESID 92 (A): C 175.049 175.049 176.943 -1.894 RESID 92 (A): CA 50.053 50.053 50.914 -0.862 RESID 92 (A): CB 17.025 17.025 18.493 -1.468 RESID 92 (A): H 8.263 8.263 8.376 -0.113 RESID 93 (P): C 178.175 178.175 177.172 1.003 RESID 93 (P): CA 63.531 63.531 64.469 -0.938 RESID 93 (P): CB 30.598 30.598 31.846 -1.248 RESID 94 (G): N 112.274 112.274 103.689 8.585 RESID 94 (G): C 174.269 174.269 173.694 0.575 RESID 94 (G): CA 44.950 44.950 44.885 0.066 RESID 94 (G): H 8.613 8.613 8.125 0.488 RESID 95 (Q): N 120.049 120.049 118.793 1.256 RESID 95 (Q): C 175.195 175.195 175.208 -0.013 RESID 95 (Q): CA 54.181 54.181 54.213 -0.032 RESID 95 (Q): CB 28.964 28.964 31.695 -2.731 RESID 95 (Q): H 7.788 7.788 7.885 -0.097 RESID 96 (M): N 121.542 121.542 119.363 2.179 RESID 96 (M): C 176.075 176.075 175.893 0.182 RESID 96 (M): CA 54.302 54.302 54.240 0.062 RESID 96 (M): CB 33.487 33.487 34.430 -0.943 RESID 96 (M): H 8.414 8.414 8.378 0.036 RESID 97 (R): N 123.895 123.895 124.828 -0.933 RESID 97 (R): C 174.886 174.886 176.247 -1.361 RESID 97 (R): CA 54.851 54.851 56.380 -1.529 RESID 97 (R): CB 29.102 29.102 31.504 -2.402 RESID 97 (R): H 8.668 8.668 8.628 0.040 RESID 98 (E): N 123.454 123.454 124.999 -1.545 RESID 98 (E): C 174.698 174.698 175.083 -0.385 RESID 98 (E): CA 53.934 53.934 54.825 -0.891 RESID 98 (E): CB 28.870 28.870 29.674 -0.804 RESID 98 (E): H 8.640 8.640 8.657 -0.017 RESID 99 (P): C 177.310 177.310 175.994 1.316 RESID 99 (P): CA 62.255 62.255 62.298 -0.043 RESID 100 (R): N 122.249 122.249 120.685 1.564 RESID 100 (R): C 178.541 178.541 177.799 0.742 RESID 100 (R): CA 52.791 52.791 54.436 -1.645 RESID 100 (R): CB 29.651 29.651 32.359 -2.708 RESID 100 (R): H 9.705 9.705 8.571 1.134 RESID 101 (G): N 117.171 117.171 108.654 8.517 RESID 101 (G): C 176.082 176.082 176.139 -0.057 RESID 101 (G): CA 47.978 47.978 47.751 0.227 RESID 101 (G): H 11.576 11.576 9.086 2.490 RESID 102 (S): N 115.107 115.107 115.731 -0.624 RESID 102 (S): C 176.928 176.928 176.285 0.643 RESID 102 (S): CA 60.505 60.505 61.324 -0.819 RESID 102 (S): CB 61.273 61.273 62.422 -1.149 RESID 102 (S): H 9.200 9.200 8.543 0.657 RESID 103 (D): N 123.327 123.327 122.750 0.577 RESID 103 (D): C 179.792 179.792 178.022 1.770 RESID 103 (D): CA 56.436 56.436 57.217 -0.781 RESID 103 (D): CB 40.660 40.660 40.466 0.194 RESID 103 (D): H 7.313 7.313 7.415 -0.102 RESID 104 (I): N 126.089 126.089 119.137 6.952 RESID 104 (I): C 172.708 172.708 176.511 -3.803 RESID 104 (I): CA 65.268 65.268 64.112 1.156 RESID 104 (I): CB 35.733 35.733 37.634 -1.901 RESID 104 (I): H 7.376 7.376 7.553 -0.177 RESID 105 (A): N 112.574 112.574 118.285 -5.711 RESID 105 (A): C 177.245 177.245 177.088 0.157 RESID 105 (A): CA 50.158 50.158 51.604 -1.446 RESID 105 (A): CB 17.583 17.583 19.218 -1.635 RESID 105 (A): H 6.905 6.905 7.603 -0.698 RESID 106 (G): N 102.545 102.545 105.754 -3.209 RESID 106 (G): C 173.806 173.806 175.461 -1.655 RESID 106 (G): CA 44.935 44.935 46.111 -1.176 RESID 106 (G): H 6.901 6.901 7.428 -0.527 RESID 107 (T): N 113.545 113.545 116.260 -2.715 RESID 107 (T): C 176.994 176.994 175.696 1.298 RESID 107 (T): CA 63.491 63.491 65.079 -1.588 RESID 107 (T): CB 68.163 68.163 69.002 -0.839 RESID 107 (T): H 8.167 8.167 7.917 0.250 RESID 108 (T): N 106.587 106.587 114.948 -8.361 RESID 108 (T): C 173.286 173.286 173.328 -0.042 RESID 108 (T): CA 60.644 60.644 61.877 -1.233 RESID 108 (T): CB 68.841 68.841 69.550 -0.709 RESID 108 (T): H 7.078 7.078 7.586 -0.508 RESID 109 (S): N 112.545 112.545 116.104 -3.559 RESID 109 (S): C 174.072 174.072 173.198 0.874 RESID 109 (S): CA 53.759 53.759 56.727 -2.968 RESID 109 (S): CB 65.925 65.925 65.391 0.534 RESID 109 (S): H 7.063 7.063 7.821 -0.758 RESID 110 (T): N 113.000 113.000 117.261 -4.261 RESID 110 (T): C 175.876 175.876 175.147 0.729 RESID 110 (T): CA 59.109 59.109 61.533 -2.425 RESID 110 (T): CB 70.769 70.769 70.177 0.592 RESID 110 (T): H 8.787 8.787 8.442 0.345 RESID 111 (L): N 122.955 122.955 125.389 -2.434 RESID 111 (L): C 178.190 178.190 178.393 -0.203 RESID 111 (L): CA 57.509 57.509 58.025 -0.516 RESID 111 (L): CB 39.984 39.984 41.325 -1.341 RESID 111 (L): H 8.744 8.744 8.472 0.272 RESID 112 (Q): N 116.038 116.038 118.042 -2.004 RESID 112 (Q): C 179.694 179.694 178.116 1.578 RESID 112 (Q): CA 59.104 59.104 59.750 -0.646 RESID 112 (Q): CB 26.831 26.831 27.879 -1.048 RESID 112 (Q): H 8.087 8.087 8.729 -0.642 RESID 113 (E): N 121.141 121.141 119.415 1.726 RESID 113 (E): C 177.739 177.739 178.919 -1.180 RESID 113 (E): CA 58.363 58.363 59.225 -0.862 RESID 113 (E): CB 28.268 28.268 28.916 -0.648 RESID 113 (E): H 7.597 7.597 8.460 -0.863 RESID 114 (Q): N 118.191 118.191 119.365 -1.174 RESID 114 (Q): C 178.242 178.242 178.663 -0.421 RESID 114 (Q): CA 59.584 59.584 59.452 0.132 RESID 114 (Q): CB 26.944 26.944 28.971 -2.027 RESID 114 (Q): H 7.939 7.939 8.170 -0.231 RESID 115 (I): N 118.450 118.450 120.039 -1.589 RESID 115 (I): C 179.560 179.560 178.174 1.386 RESID 115 (I): CA 65.128 65.128 64.973 0.155 RESID 115 (I): CB 37.374 37.374 37.741 -0.367 RESID 115 (I): H 8.568 8.568 8.661 -0.093 RESID 116 (G): N 111.333 111.333 108.226 3.107 RESID 116 (G): C 176.068 176.068 175.583 0.485 RESID 116 (G): CA 46.753 46.753 46.816 -0.063 RESID 116 (G): H 8.096 8.096 8.124 -0.028 RESID 117 (W): N 121.898 121.898 121.041 0.857 RESID 117 (W): C 178.922 178.922 178.210 0.712 RESID 117 (W): CA 61.621 61.621 58.702 2.919 RESID 117 (W): CB 26.857 26.857 29.484 -2.627 RESID 117 (W): H 8.209 8.209 7.816 0.393 RESID 118 (M): N 116.542 116.542 117.957 -1.415 RESID 118 (M): C 177.388 177.388 177.352 0.036 RESID 118 (M): CA 59.236 59.236 57.836 1.400 RESID 118 (M): CB 33.926 33.926 32.577 1.349 RESID 118 (M): H 8.444 8.444 8.395 0.049 RESID 119 (T): N 105.059 105.059 108.561 -3.502 RESID 119 (T): C 173.698 173.698 174.527 -0.829 RESID 119 (T): CA 60.733 60.733 61.779 -1.046 RESID 119 (T): CB 69.513 69.513 69.445 0.067 RESID 119 (T): H 7.846 7.846 7.841 0.005 RESID 120 (H): N 123.771 123.771 123.630 0.141 RESID 120 (H): CA 56.833 56.833 57.022 -0.189 RESID 120 (H): CB 28.064 28.064 31.425 -3.361 RESID 120 (H): H 7.164 7.164 7.625 -0.461 RESID 121 (N): N 119.903 119.903 119.896 0.007 RESID 121 (N): C 172.676 172.676 173.231 -0.555 RESID 121 (N): CA 48.856 48.856 50.194 -1.338 RESID 121 (N): CB 39.097 39.097 38.453 0.644 RESID 121 (N): H 7.343 7.343 7.248 0.095 RESID 123 (P): C 177.534 177.534 176.056 1.478 RESID 123 (P): CA 63.741 63.741 63.329 0.412 RESID 123 (P): CB 31.775 31.775 32.280 -0.505 RESID 124 (I): N 122.849 122.849 122.082 0.767 RESID 124 (I): C 176.283 176.283 174.817 1.466 RESID 124 (I): CA 58.730 58.730 57.239 1.491 RESID 124 (I): CB 37.233 37.233 38.051 -0.818 RESID 124 (I): H 8.169 8.169 8.646 -0.477 RESID 125 (P): C 176.868 176.868 178.075 -1.207 RESID 125 (P): CA 62.385 62.385 62.270 0.115 RESID 125 (P): CB 27.782 27.782 29.527 -1.745 RESID 126 (V): N 116.294 116.294 117.052 -0.758 RESID 126 (V): C 176.590 176.590 177.140 -0.550 RESID 126 (V): CA 65.363 65.363 65.788 -0.425 RESID 126 (V): CB 29.835 29.835 31.000 -1.165 RESID 126 (V): H 8.970 8.970 8.055 0.915 RESID 127 (G): N 106.447 106.447 108.298 -1.851 RESID 127 (G): C 174.703 174.703 175.426 -0.723 RESID 127 (G): CA 46.749 46.749 47.196 -0.447 RESID 127 (G): H 7.652 7.652 8.461 -0.809 RESID 128 (E): N 121.623 121.623 122.081 -0.458 RESID 128 (E): C 179.564 179.564 178.839 0.725 RESID 128 (E): CA 57.803 57.803 59.011 -1.208 RESID 128 (E): CB 28.431 28.431 29.528 -1.097 RESID 128 (E): H 7.487 7.487 7.619 -0.132 RESID 129 (I): N 121.512 121.512 120.175 1.337 RESID 129 (I): C 176.160 176.160 177.273 -1.113 RESID 129 (I): CA 64.812 64.812 65.069 -0.257 RESID 129 (I): CB 37.048 37.048 37.825 -0.777 RESID 129 (I): H 7.989 7.989 8.034 -0.045 RESID 130 (Y): N 117.173 117.173 119.394 -2.221 RESID 130 (Y): C 178.253 178.253 177.002 1.251 RESID 130 (Y): CA 55.781 55.781 59.683 -3.902 RESID 130 (Y): CB 35.821 35.821 37.716 -1.895 RESID 130 (Y): H 7.165 7.165 7.632 -0.467 RESID 131 (K): N 116.783 116.783 119.479 -2.696 RESID 131 (K): C 177.704 177.704 178.544 -0.840 RESID 131 (K): CA 59.987 59.987 59.745 0.242 RESID 131 (K): CB 31.065 31.065 32.151 -1.086 RESID 131 (K): H 7.893 7.893 7.801 0.092 RESID 132 (R): N 118.109 118.109 119.645 -1.536 RESID 132 (R): C 179.163 179.163 178.361 0.802 RESID 132 (R): CA 59.443 59.443 59.779 -0.336 RESID 132 (R): CB 28.311 28.311 30.094 -1.783 RESID 132 (R): H 7.444 7.444 7.840 -0.396 RESID 133 (W): N 122.208 122.208 118.435 3.773 RESID 133 (W): C 178.412 178.412 178.930 -0.518 RESID 133 (W): CA 57.982 57.982 58.527 -0.545 RESID 133 (W): CB 28.473 28.473 28.417 0.056 RESID 133 (W): H 7.848 7.848 7.504 0.344 RESID 134 (I): N 119.377 119.377 120.080 -0.703 RESID 134 (I): C 178.229 178.229 178.275 -0.046 RESID 134 (I): CA 64.967 64.967 65.744 -0.777 RESID 134 (I): CB 36.899 36.899 37.449 -0.550 RESID 134 (I): H 8.366 8.366 7.859 0.507 RESID 135 (I): N 121.583 121.583 120.013 1.570 RESID 135 (I): C 178.458 178.458 178.088 0.370 RESID 135 (I): CA 65.759 65.759 65.373 0.386 RESID 135 (I): CB 36.560 36.560 37.698 -1.138 RESID 135 (I): H 8.721 8.721 8.119 0.602 RESID 136 (L): N 122.910 122.910 121.753 1.157 RESID 136 (L): C 180.667 180.667 178.269 2.398 RESID 136 (L): CA 58.390 58.390 58.054 0.336 RESID 136 (L): CB 40.278 40.278 41.355 -1.077 RESID 136 (L): H 8.195 8.195 8.255 -0.060 RESID 137 (G): N 108.295 108.295 106.762 1.533 RESID 137 (G): C 175.559 175.559 176.137 -0.578 RESID 137 (G): CA 47.061 47.061 47.160 -0.099 RESID 137 (G): H 8.105 8.105 7.986 0.119 RESID 138 (L): N 123.082 123.082 122.553 0.529 RESID 138 (L): C 178.850 178.850 178.710 0.140 RESID 138 (L): CA 57.568 57.568 57.796 -0.228 RESID 138 (L): CB 40.986 40.986 41.596 -0.610 RESID 138 (L): H 9.333 9.333 8.342 0.991 RESID 139 (N): N 117.938 117.938 117.612 0.326 RESID 139 (N): C 177.742 177.742 177.483 0.259 RESID 139 (N): CA 56.583 56.583 56.466 0.117 RESID 139 (N): CB 38.574 38.574 38.352 0.222 RESID 139 (N): H 8.607 8.607 8.349 0.258 RESID 140 (K): N 119.634 119.634 120.019 -0.385 RESID 140 (K): C 178.941 178.941 179.177 -0.236 RESID 140 (K): CA 59.532 59.532 59.514 0.018 RESID 140 (K): CB 31.590 31.590 32.414 -0.824 RESID 140 (K): H 7.489 7.489 7.587 -0.098 RESID 141 (I): N 120.495 120.495 120.836 -0.341 RESID 141 (I): C 178.242 178.242 177.571 0.671 RESID 141 (I): CA 64.715 64.715 65.375 -0.660 RESID 141 (I): CB 37.361 37.361 38.014 -0.653 RESID 141 (I): H 7.820 7.820 7.937 -0.117 RESID 142 (V): N 118.963 118.963 120.715 -1.752 RESID 142 (V): C 178.837 178.837 177.611 1.226 RESID 142 (V): CA 65.102 65.102 66.013 -0.911 RESID 142 (V): CB 30.802 30.802 31.916 -1.115 RESID 142 (V): H 8.420 8.420 8.251 0.169 RESID 143 (R): N 118.110 118.110 118.350 -0.240 RESID 143 (R): C 177.905 177.905 178.969 -1.064 RESID 143 (R): CA 58.020 58.020 58.960 -0.940 RESID 143 (R): CB 29.103 29.103 30.107 -1.004 RESID 143 (R): H 7.513 7.513 7.955 -0.442 RESID 144 (M): N 118.063 118.063 119.162 -1.099 RESID 144 (M): CA 57.002 57.002 56.942 0.060 RESID 144 (M): CB 31.937 31.937 32.014 -0.077 RESID 144 (M): H 7.708 7.708 7.776 -0.068 RESID 150 (I): C 175.950 175.950 177.101 -1.151 RESID 150 (I): CA 54.937 54.937 61.775 -6.838 RESID 151 (L): N 121.739 121.739 122.452 -0.713 RESID 151 (L): C 179.081 179.081 177.001 2.080 RESID 151 (L): CA 57.887 57.887 57.701 0.186 RESID 151 (L): CB 40.276 40.276 42.157 -1.881 RESID 151 (L): H 8.088 8.088 8.293 -0.205 RESID 152 (D): N 116.919 116.919 115.104 1.815 RESID 152 (D): CA 54.733 54.733 53.042 1.691 RESID 152 (D): CB 37.577 37.577 40.535 -2.958 RESID 152 (D): H 8.280 8.280 8.457 -0.177 RESID 154 (R): C 175.767 175.767 175.217 0.550 RESID 154 (R): CA 53.765 53.765 54.415 -0.650 RESID 154 (R): CB 31.828 31.828 33.458 -1.630 RESID 155 (Q): N 127.597 127.597 126.161 1.436 RESID 155 (Q): C 177.138 177.138 175.303 1.835 RESID 155 (Q): CA 55.402 55.402 55.941 -0.539 RESID 155 (Q): CB 26.369 26.369 29.497 -3.128 RESID 155 (Q): H 7.702 7.702 7.750 -0.048 RESID 156 (G): N 116.971 116.971 112.703 4.268 RESID 156 (G): C 173.487 173.487 175.046 -1.559 RESID 156 (G): CA 44.620 44.620 43.052 1.568 RESID 156 (G): H 9.766 9.766 8.503 1.263 RESID 157 (P): C 177.024 177.024 177.095 -0.071 RESID 157 (P): CA 65.236 65.236 64.661 0.575 RESID 158 (K): N 115.398 115.398 114.344 1.054 RESID 158 (K): C 175.647 175.647 175.883 -0.236 RESID 158 (K): CA 53.552 53.552 55.185 -1.633 RESID 158 (K): CB 31.288 31.288 33.007 -1.719 RESID 158 (K): H 8.449 8.449 7.985 0.464 RESID 159 (E): N 126.015 126.015 122.895 3.120 RESID 159 (E): C 174.613 174.613 174.854 -0.241 RESID 159 (E): CA 53.094 53.094 53.995 -0.901 RESID 159 (E): CB 30.960 30.960 29.949 1.011 RESID 159 (E): H 6.965 6.965 7.563 -0.598 RESID 160 (P): C 177.549 177.549 177.261 0.288 RESID 160 (P): CA 62.981 62.981 63.287 -0.306 RESID 160 (P): CB 31.569 31.569 32.211 -0.642 RESID 161 (F): N 128.330 128.330 125.757 2.573 RESID 161 (F): C 176.802 176.802 177.119 -0.317 RESID 161 (F): CA 62.509 62.509 62.329 0.180 RESID 161 (F): CB 38.425 38.425 39.792 -1.367 RESID 161 (F): H 9.365 9.365 9.156 0.209 RESID 162 (R): N 115.935 115.935 118.878 -2.943 RESID 162 (R): C 177.306 177.306 177.925 -0.619 RESID 162 (R): CA 59.309 59.309 59.371 -0.062 RESID 162 (R): CB 28.973 28.973 29.557 -0.584 RESID 162 (R): H 8.955 8.955 8.331 0.624 RESID 163 (D): N 119.341 119.341 119.241 0.100 RESID 163 (D): C 178.200 178.200 177.897 0.303 RESID 163 (D): CA 56.673 56.673 56.706 -0.033 RESID 163 (D): CB 39.404 39.404 40.735 -1.331 RESID 163 (D): H 6.915 6.915 7.717 -0.802 RESID 164 (Y): N 124.517 124.517 121.429 3.088 RESID 164 (Y): C 176.010 176.010 177.177 -1.167 RESID 164 (Y): CA 59.022 59.022 60.979 -1.957 RESID 164 (Y): CB 37.334 37.334 38.278 -0.944 RESID 164 (Y): H 7.449 7.449 7.618 -0.169 RESID 165 (V): N 120.308 120.308 118.769 1.539 RESID 165 (V): C 177.809 177.809 178.115 -0.306 RESID 165 (V): CA 66.119 66.119 66.940 -0.821 RESID 165 (V): CB 30.516 30.516 30.434 0.082 RESID 165 (V): H 8.233 8.233 7.965 0.268 RESID 166 (D): N 118.556 118.556 119.836 -1.280 RESID 166 (D): C 178.967 178.967 178.744 0.223 RESID 166 (D): CA 57.397 57.397 57.551 -0.154 RESID 166 (D): CB 40.402 40.402 40.714 -0.312 RESID 166 (D): H 7.477 7.477 7.828 -0.351 RESID 167 (R): N 119.305 119.305 119.655 -0.350 RESID 167 (R): C 179.130 179.130 178.658 0.472 RESID 167 (R): CA 59.632 59.632 58.899 0.733 RESID 167 (R): CB 29.301 29.301 30.027 -0.726 RESID 167 (R): H 7.763 7.763 7.895 -0.132 RESID 168 (F): N 124.615 124.615 121.618 2.997 RESID 168 (F): CA 61.879 61.879 61.290 0.589 RESID 168 (F): H 8.964 8.964 8.583 0.381 RESID 193 (N): C 175.073 175.073 173.928 1.145 RESID 193 (N): CA 52.412 52.412 52.430 -0.018 RESID 193 (N): CB 37.527 37.527 39.381 -1.854 RESID 194 (A): N 124.930 124.930 122.220 2.710 RESID 194 (A): C 175.707 175.707 176.463 -0.756 RESID 194 (A): CA 51.299 51.299 52.039 -0.740 RESID 194 (A): CB 17.885 17.885 19.893 -2.008 RESID 194 (A): H 7.170 7.170 7.473 -0.303 RESID 195 (N): N 119.594 119.594 118.708 0.886 RESID 195 (N): C 172.979 172.979 175.421 -2.442 RESID 195 (N): CA 50.967 50.967 51.896 -0.929 RESID 195 (N): CB 34.808 34.808 37.229 -2.421 RESID 195 (N): H 8.983 8.983 8.061 0.922 RESID 196 (P): C 178.957 178.957 177.988 0.969 RESID 196 (P): CA 66.313 66.313 66.341 -0.028 RESID 196 (P): CB 31.188 31.188 31.750 -0.562 RESID 197 (D): N 115.874 115.874 117.165 -1.291 RESID 197 (D): C 179.114 179.114 178.762 0.352 RESID 197 (D): CA 56.882 56.882 56.835 0.047 RESID 197 (D): CB 40.320 40.320 40.386 -0.066 RESID 197 (D): H 7.625 7.625 8.625 -1.000 RESID 198 (C): N 116.924 116.924 119.829 -2.905 RESID 198 (C): C 176.465 176.465 176.106 0.359 RESID 198 (C): CA 63.169 63.169 61.471 1.698 RESID 198 (C): CB 27.167 27.167 28.160 -0.993 RESID 198 (C): H 8.464 8.464 9.201 -0.737 RESID 199 (K): N 122.133 122.133 121.013 1.120 RESID 199 (K): C 178.115 178.115 178.548 -0.433 RESID 199 (K): CA 60.964 60.964 60.045 0.919 RESID 199 (K): CB 31.361 31.361 32.260 -0.899 RESID 199 (K): H 9.412 9.412 8.506 0.906 RESID 200 (T): N 113.262 113.262 115.117 -1.855 RESID 200 (T): C 176.415 176.415 176.449 -0.034 RESID 200 (T): CA 66.219 66.219 66.415 -0.196 RESID 200 (T): CB 68.297 68.297 68.581 -0.284 RESID 200 (T): H 7.494 7.494 7.603 -0.109 RESID 201 (I): N 122.732 122.732 120.532 2.200 RESID 201 (I): C 178.415 178.415 178.524 -0.109 RESID 201 (I): CA 63.967 63.967 62.789 1.178 RESID 201 (I): CB 37.242 37.242 37.096 0.146 RESID 201 (I): H 6.728 6.728 7.145 -0.417 RESID 202 (L): N 119.251 119.251 120.888 -1.637 RESID 202 (L): C 180.658 180.658 179.271 1.387 RESID 202 (L): CA 57.064 57.064 57.983 -0.919 RESID 202 (L): CB 40.987 40.987 41.271 -0.284 RESID 202 (L): H 8.385 8.385 8.550 -0.165 RESID 203 (K): N 119.240 119.240 117.495 1.745 RESID 203 (K): C 178.347 178.347 177.248 1.099 RESID 203 (K): CA 58.297 58.297 58.140 0.157 RESID 203 (K): CB 30.704 30.704 32.505 -1.801 RESID 203 (K): H 8.395 8.395 8.450 -0.055 RESID 204 (A): N 120.584 120.584 120.849 -0.265 RESID 204 (A): C 178.811 178.811 177.588 1.223 RESID 204 (A): CA 52.939 52.939 51.860 1.079 RESID 204 (A): CB 17.462 17.462 19.369 -1.907 RESID 204 (A): H 7.115 7.115 7.410 -0.295 RESID 205 (L): N 118.684 118.684 120.209 -1.525 RESID 205 (L): C 178.468 178.468 177.807 0.661 RESID 205 (L): CA 55.890 55.890 54.036 1.853 RESID 205 (L): CB 41.404 41.404 42.866 -1.462 RESID 205 (L): H 7.352 7.352 7.186 0.166 RESID 206 (G): N 104.984 104.984 107.532 -2.548 RESID 206 (G): C 171.732 171.732 174.646 -2.914 RESID 206 (G): CA 43.912 43.912 44.173 -0.261 RESID 206 (G): H 7.381 7.381 8.393 -1.012 RESID 207 (P): C 178.227 178.227 177.668 0.559 RESID 207 (P): CA 63.017 63.017 63.821 -0.804 RESID 207 (P): CB 30.945 30.945 32.035 -1.091 RESID 208 (G): N 110.320 110.320 106.530 3.790 RESID 208 (G): C 174.622 174.622 173.533 1.089 RESID 208 (G): CA 44.911 44.911 44.434 0.477 RESID 208 (G): H 8.686 8.686 8.295 0.391 RESID 209 (A): N 123.707 123.707 125.991 -2.284 RESID 209 (A): C 177.737 177.737 177.681 0.056 RESID 209 (A): CA 52.003 52.003 52.291 -0.289 RESID 209 (A): CB 18.744 18.744 19.396 -0.652 RESID 209 (A): H 7.150 7.150 7.814 -0.664 RESID 210 (T): N 113.619 113.619 115.335 -1.716 RESID 210 (T): C 175.876 175.876 176.227 -0.351 RESID 210 (T): CA 60.024 60.024 60.672 -0.648 RESID 210 (T): CB 70.901 70.901 70.659 0.242 RESID 210 (T): H 8.527 8.527 8.119 0.408 RESID 211 (L): N 122.955 122.955 124.120 -1.165 RESID 211 (L): C 179.156 179.156 179.244 -0.088 RESID 211 (L): CA 57.708 57.708 58.556 -0.848 RESID 211 (L): CB 40.105 40.105 41.548 -1.443 RESID 211 (L): H 8.744 8.744 8.732 0.012 RESID 212 (E): N 117.895 117.895 119.226 -1.331 RESID 212 (E): C 179.562 179.562 178.732 0.830 RESID 212 (E): CA 59.890 59.890 59.745 0.145 RESID 212 (E): CB 28.175 28.175 29.207 -1.032 RESID 212 (E): H 8.475 8.475 8.703 -0.228 RESID 213 (E): N 120.952 120.952 120.010 0.942 RESID 213 (E): C 180.145 180.145 178.850 1.295 RESID 213 (E): CA 58.972 58.972 59.273 -0.301 RESID 213 (E): CB 28.702 28.702 29.507 -0.805 RESID 213 (E): H 7.697 7.697 7.558 0.139 RESID 214 (M): N 120.336 120.336 118.972 1.364 RESID 214 (M): C 177.479 177.479 178.456 -0.977 RESID 214 (M): CA 59.799 59.799 59.698 0.101 RESID 214 (M): CB 32.189 32.189 32.643 -0.454 RESID 214 (M): H 8.425 8.425 8.416 0.009 RESID 215 (M): N 117.288 117.288 119.622 -2.334 RESID 215 (M): C 179.727 179.727 178.209 1.518 RESID 215 (M): CA 58.940 58.940 58.551 0.389 RESID 215 (M): CB 31.779 31.779 32.162 -0.383 RESID 215 (M): H 8.724 8.724 8.394 0.330 RESID 216 (T): N 117.071 117.071 115.726 1.345 RESID 216 (T): C 176.723 176.723 177.170 -0.447 RESID 216 (T): CA 66.075 66.075 66.102 -0.027 RESID 216 (T): CB 68.086 68.086 68.781 -0.695 RESID 216 (T): H 8.249 8.249 8.004 0.245 RESID 217 (A): N 123.326 123.326 124.477 -1.151 RESID 217 (A): C 179.598 179.598 178.440 1.158 RESID 217 (A): CA 54.428 54.428 54.371 0.057 RESID 217 (A): CB 18.026 18.026 18.539 -0.513 RESID 217 (A): H 7.888 7.888 8.064 -0.176 RESID 218 (C): N 111.345 111.345 116.218 -4.873 RESID 218 (C): C 175.569 175.569 174.055 1.514 RESID 218 (C): CA 59.945 59.945 58.039 1.905 RESID 218 (C): CB 27.627 27.627 28.473 -0.845 RESID 218 (C): H 7.323 7.323 7.639 -0.316 RESID 219 (Q): N 122.489 122.489 121.827 0.662 RESID 219 (Q): C 176.515 176.515 176.350 0.165 RESID 219 (Q): CA 57.867 57.867 57.041 0.826 RESID 219 (Q): CB 27.685 27.685 28.331 -0.646 RESID 219 (Q): H 7.449 7.449 7.387 0.062 RESID 220 (G): N 109.961 109.961 113.692 -3.731 RESID 220 (G): C 174.537 174.537 174.027 0.510 RESID 220 (G): CA 44.908 44.908 45.328 -0.420 RESID 220 (G): H 8.537 8.537 8.734 -0.197 N HA C CA CB H RESID 3 (V): -0.384 ----- -0.429 -1.351 -2.276 -0.094 RESID 4 (Q): 0.085 ----- 1.092 0.282 -0.799 -0.112 RESID 5 (N): 1.157 ----- 0.108 -2.801 -1.087 -0.103 RESID 6 (L): -2.819 ----- 0.933 -0.246 -1.094 -0.535 RESID 7 (Q): -0.806 ----- -0.291 0.188 -0.413 -0.319 RESID 8 (G): 0.735 ----- 0.259 -0.137 ----- 0.345 RESID 9 (Q): 1.529 ----- -0.217 -1.408 -0.563 -0.124 RESID 10 (M): -1.473 ----- -0.169 -1.043 -1.544 -0.227 RESID 11 (V): -3.287 ----- -0.327 -0.167 -1.313 0.054 RESID 12 (H): 2.187 ----- ----- 2.838 1.777 1.063 RESID 13 (Q): 1.473 ----- -0.654 -0.805 0.813 -0.241 RESID 14 (A): -3.336 ----- 0.062 -0.598 -1.548 -0.142 RESID 15 (I): -0.033 ----- -1.957 -0.021 -0.326 -0.254 RESID 16 (S): 2.145 ----- -0.330 -1.002 -0.928 0.128 RESID 17 (P): ----- ----- 0.719 -0.159 -0.670 ----- RESID 18 (R): 0.064 ----- 1.060 -1.435 -1.151 0.189 RESID 19 (T): 4.308 ----- -0.625 0.090 -0.521 0.272 RESID 20 (L): -1.571 ----- -1.031 -0.365 -1.216 -0.603 RESID 21 (N): -1.285 ----- -0.187 -0.349 -0.184 0.187 RESID 22 (A): -1.203 ----- ----- -0.693 -0.770 -0.336 RESID 23 (W): ----- ----- -2.211 -1.948 ----- ----- RESID 24 (V): -1.186 ----- 0.742 0.178 -1.228 0.022 RESID 25 (K): -2.357 ----- -0.098 -1.152 -1.601 0.133 RESID 26 (V): ----- ----- -0.327 -1.080 ----- ----- RESID 27 (V): 1.333 ----- 1.132 -0.830 ----- -0.147 RESID 28 (E): 1.112 ----- -0.578 -0.453 -0.501 0.639 RESID 29 (E): -2.318 ----- -0.293 -0.023 -0.321 0.005 RESID 30 (K): -4.384 ----- 1.081 0.600 1.049 0.022 RESID 31 (A): 0.494 ----- -2.883 -1.758 -2.021 0.505 RESID 32 (F): -3.424 ----- 0.167 1.648 -1.449 -0.942 RESID 33 (S): -3.558 ----- -1.135 -0.981 -0.662 -0.453 RESID 34 (P): ----- ----- 0.255 0.378 -0.928 ----- RESID 35 (E): 0.642 ----- -1.333 -0.795 0.139 -0.271 RESID 36 (V): -2.807 ----- -0.969 -1.670 -0.705 0.202 RESID 37 (I): -0.739 ----- 0.467 0.049 -1.484 -0.103 RESID 38 (P): ----- ----- 1.336 -1.167 -1.968 ----- RESID 39 (M): -0.834 ----- -1.101 -0.041 -0.748 -0.597 RESID 40 (F): -0.097 ----- 1.283 -0.055 -1.352 -0.209 RESID 41 (S): -0.132 ----- -0.801 0.769 ----- 0.260 RESID 42 (A): -1.655 ----- 0.088 -0.523 -1.135 0.149 RESID 43 (L): ----- ----- -1.784 -1.272 ----- ----- RESID 44 (S): -2.828 ----- 0.963 -0.954 0.250 -0.455 RESID 45 (E): 4.068 ----- 1.145 0.222 -1.263 -0.052 RESID 46 (G): 4.600 ----- 0.056 0.506 ----- 0.770 RESID 47 (A): -4.491 ----- 1.400 0.635 -0.232 -0.042 RESID 48 (T): -6.789 ----- 0.116 -0.762 0.546 0.600 RESID 49 (P): ----- ----- -1.600 0.410 -1.832 ----- RESID 50 (Q): -0.233 ----- 0.881 0.441 0.195 -0.180 RESID 51 (D): 0.226 ----- -0.839 -0.017 0.259 0.276 RESID 52 (L): 0.693 ----- -0.152 -0.593 -2.430 -0.220 RESID 53 (N): 0.520 ----- 0.544 -0.596 -1.784 0.200 RESID 54 (T): 1.790 ----- 0.616 -0.046 -1.027 0.321 RESID 55 (M): 0.792 ----- 0.679 2.727 0.603 -0.106 RESID 56 (L): 0.773 ----- -0.600 -0.379 -1.289 0.497 RESID 57 (N): -1.568 ----- -0.836 -1.659 -1.032 -0.189 RESID 58 (T): -3.662 ----- -0.937 -1.809 -0.065 -0.358 RESID 59 (V): 4.980 ----- -0.889 1.747 -0.755 -0.233 RESID 60 (G): 2.236 ----- -0.773 -2.412 ----- 0.686 RESID 61 (G): 0.471 ----- -1.476 -1.106 ----- -0.176 RESID 62 (H): -2.847 ----- ----- -0.660 0.452 0.471 RESID 63 (Q): -4.794 ----- 1.062 0.397 -1.493 0.362 RESID 64 (A): 0.227 ----- 1.406 -0.181 -1.276 0.152 RESID 65 (A): 0.280 ----- -0.062 -0.716 -1.175 -0.336 RESID 66 (M): -3.161 ----- 1.290 -1.966 -2.257 -0.166 RESID 67 (Q): 1.182 ----- -0.035 -0.705 -1.749 -0.000 RESID 68 (M): 1.417 ----- 0.613 0.853 -0.305 -0.171 RESID 69 (L): 3.143 ----- -0.470 0.469 -0.429 -0.204 RESID 70 (K): -0.871 ----- 0.175 -0.984 -1.520 -0.079 RESID 71 (E): 1.026 ----- 0.102 -0.344 -1.145 0.202 RESID 72 (T): 0.858 ----- -0.606 -0.277 -0.508 0.089 RESID 73 (I): 0.135 ----- -0.669 -0.240 -0.736 -0.368 RESID 74 (N): -1.549 ----- 1.492 -1.354 -1.554 -0.360 RESID 75 (E): 1.423 ----- 0.786 -0.775 -1.218 0.024 RESID 76 (E): 1.710 ----- 0.901 -0.750 -2.357 -0.018 RESID 77 (A): 2.864 ----- -0.315 -0.541 -1.505 0.245 RESID 78 (A): -1.437 ----- 1.855 -0.394 -1.647 -0.258 RESID 79 (E): 1.780 ----- -0.191 -0.858 -1.660 0.086 RESID 80 (W): 0.678 ----- 1.093 0.873 -0.897 -0.436 RESID 81 (D): 3.182 ----- 0.005 -0.015 -0.758 -0.029 RESID 82 (R): 1.391 ----- -0.191 0.101 -0.658 0.403 RESID 83 (L): -1.389 ----- -0.940 -1.868 -0.751 -0.247 RESID 84 (H): 2.219 ----- ----- 0.102 -3.253 -0.443 RESID 85 (P): ----- ----- 0.417 -0.086 -1.496 ----- RESID 86 (V): -2.084 ----- -0.396 -1.906 -0.464 -0.216 RESID 87 (H): 0.381 ----- ----- -0.012 -2.057 0.125 RESID 88 (A): -1.244 ----- -0.738 -0.476 -0.355 -0.058 RESID 89 (G): 0.971 ----- -1.480 -0.127 ----- 0.731 RESID 90 (P): ----- ----- 0.819 -0.154 -1.240 ----- RESID 91 (I): 0.691 ----- -0.538 0.197 0.426 0.060 RESID 92 (A): 0.092 ----- -1.894 -0.862 -1.468 -0.113 RESID 93 (P): ----- ----- 1.003 -0.938 -1.248 ----- RESID 94 (G): 8.585 ----- 0.575 0.066 ----- 0.488 RESID 95 (Q): 1.256 ----- -0.013 -0.032 -2.731 -0.097 RESID 96 (M): 2.179 ----- 0.182 0.062 -0.943 0.036 RESID 97 (R): -0.933 ----- -1.361 -1.529 -2.402 0.040 RESID 98 (E): -1.545 ----- -0.385 -0.891 -0.804 -0.017 RESID 99 (P): ----- ----- 1.316 -0.043 ----- ----- RESID 100 (R): 1.564 ----- 0.742 -1.645 -2.708 1.134 RESID 101 (G): 8.517 ----- -0.057 0.227 ----- 2.490 RESID 102 (S): -0.624 ----- 0.643 -0.819 -1.149 0.657 RESID 103 (D): 0.577 ----- 1.770 -0.781 0.194 -0.102 RESID 104 (I): 6.952 ----- -3.803 1.156 -1.901 -0.177 RESID 105 (A): -5.711 ----- 0.157 -1.446 -1.635 -0.698 RESID 106 (G): -3.209 ----- -1.655 -1.176 ----- -0.527 RESID 107 (T): -2.715 ----- 1.298 -1.588 -0.839 0.250 RESID 108 (T): -8.361 ----- -0.042 -1.233 -0.709 -0.508 RESID 109 (S): -3.559 ----- 0.874 -2.968 0.534 -0.758 RESID 110 (T): -4.261 ----- 0.729 -2.425 0.592 0.345 RESID 111 (L): -2.434 ----- -0.203 -0.516 -1.341 0.272 RESID 112 (Q): -2.004 ----- 1.578 -0.646 -1.048 -0.642 RESID 113 (E): 1.726 ----- -1.180 -0.862 -0.648 -0.863 RESID 114 (Q): -1.174 ----- -0.421 0.132 -2.027 -0.231 RESID 115 (I): -1.589 ----- 1.386 0.155 -0.367 -0.093 RESID 116 (G): 3.107 ----- 0.485 -0.063 ----- -0.028 RESID 117 (W): 0.857 ----- 0.712 2.919 -2.627 0.393 RESID 118 (M): -1.415 ----- 0.036 1.400 1.349 0.049 RESID 119 (T): -3.502 ----- -0.829 -1.046 0.067 0.005 RESID 120 (H): 0.141 ----- ----- -0.189 -3.361 -0.461 RESID 121 (N): 0.007 ----- -0.555 -1.338 0.644 0.095 RESID 123 (P): ----- ----- 1.478 0.412 -0.505 ----- RESID 124 (I): 0.767 ----- 1.466 1.491 -0.818 -0.477 RESID 125 (P): ----- ----- -1.207 0.115 -1.745 ----- RESID 126 (V): -0.758 ----- -0.550 -0.425 -1.165 0.915 RESID 127 (G): -1.851 ----- -0.723 -0.447 ----- -0.809 RESID 128 (E): -0.458 ----- 0.725 -1.208 -1.097 -0.132 RESID 129 (I): 1.337 ----- -1.113 -0.257 -0.777 -0.045 RESID 130 (Y): -2.221 ----- 1.251 -3.902 -1.895 -0.467 RESID 131 (K): -2.696 ----- -0.840 0.242 -1.086 0.092 RESID 132 (R): -1.536 ----- 0.802 -0.336 -1.783 -0.396 RESID 133 (W): 3.773 ----- -0.518 -0.545 0.056 0.344 RESID 134 (I): -0.703 ----- -0.046 -0.777 -0.550 0.507 RESID 135 (I): 1.570 ----- 0.370 0.386 -1.138 0.602 RESID 136 (L): 1.157 ----- 2.398 0.336 -1.077 -0.060 RESID 137 (G): 1.533 ----- -0.578 -0.099 ----- 0.119 RESID 138 (L): 0.529 ----- 0.140 -0.228 -0.610 0.991 RESID 139 (N): 0.326 ----- 0.259 0.117 0.222 0.258 RESID 140 (K): -0.385 ----- -0.236 0.018 -0.824 -0.098 RESID 141 (I): -0.341 ----- 0.671 -0.660 -0.653 -0.117 RESID 142 (V): -1.752 ----- 1.226 -0.911 -1.115 0.169 RESID 143 (R): -0.240 ----- -1.064 -0.940 -1.004 -0.442 RESID 144 (M): -1.099 ----- ----- 0.060 -0.077 -0.068 RESID 150 (I): ----- ----- -1.151 -6.838 ----- ----- RESID 151 (L): -0.713 ----- 2.080 0.186 -1.881 -0.205 RESID 152 (D): 1.815 ----- ----- 1.691 -2.958 -0.177 RESID 154 (R): ----- ----- 0.550 -0.650 -1.630 ----- RESID 155 (Q): 1.436 ----- 1.835 -0.539 -3.128 -0.048 RESID 156 (G): 4.268 ----- -1.559 1.568 ----- 1.263 RESID 157 (P): ----- ----- -0.071 0.575 ----- ----- RESID 158 (K): 1.054 ----- -0.236 -1.633 -1.719 0.464 RESID 159 (E): 3.120 ----- -0.241 -0.901 1.011 -0.598 RESID 160 (P): ----- ----- 0.288 -0.306 -0.642 ----- RESID 161 (F): 2.573 ----- -0.317 0.180 -1.367 0.209 RESID 162 (R): -2.943 ----- -0.619 -0.062 -0.584 0.624 RESID 163 (D): 0.100 ----- 0.303 -0.033 -1.331 -0.802 RESID 164 (Y): 3.088 ----- -1.167 -1.957 -0.944 -0.169 RESID 165 (V): 1.539 ----- -0.306 -0.821 0.082 0.268 RESID 166 (D): -1.280 ----- 0.223 -0.154 -0.312 -0.351 RESID 167 (R): -0.350 ----- 0.472 0.733 -0.726 -0.132 RESID 168 (F): 2.997 ----- ----- 0.589 ----- 0.381 RESID 193 (N): ----- ----- 1.145 -0.018 -1.854 ----- RESID 194 (A): 2.710 ----- -0.756 -0.740 -2.008 -0.303 RESID 195 (N): 0.886 ----- -2.442 -0.929 -2.421 0.922 RESID 196 (P): ----- ----- 0.969 -0.028 -0.562 ----- RESID 197 (D): -1.291 ----- 0.352 0.047 -0.066 -1.000 RESID 198 (C): -2.905 ----- 0.359 1.698 -0.993 -0.737 RESID 199 (K): 1.120 ----- -0.433 0.919 -0.899 0.906 RESID 200 (T): -1.855 ----- -0.034 -0.196 -0.284 -0.109 RESID 201 (I): 2.200 ----- -0.109 1.178 0.146 -0.417 RESID 202 (L): -1.637 ----- 1.387 -0.919 -0.284 -0.165 RESID 203 (K): 1.745 ----- 1.099 0.157 -1.801 -0.055 RESID 204 (A): -0.265 ----- 1.223 1.079 -1.907 -0.295 RESID 205 (L): -1.525 ----- 0.661 1.853 -1.462 0.166 RESID 206 (G): -2.548 ----- -2.914 -0.261 ----- -1.012 RESID 207 (P): ----- ----- 0.559 -0.804 -1.091 ----- RESID 208 (G): 3.790 ----- 1.089 0.477 ----- 0.391 RESID 209 (A): -2.284 ----- 0.056 -0.289 -0.652 -0.664 RESID 210 (T): -1.716 ----- -0.351 -0.648 0.242 0.408 RESID 211 (L): -1.165 ----- -0.088 -0.848 -1.443 0.012 RESID 212 (E): -1.331 ----- 0.830 0.145 -1.032 -0.228 RESID 213 (E): 0.942 ----- 1.295 -0.301 -0.805 0.139 RESID 214 (M): 1.364 ----- -0.977 0.101 -0.454 0.009 RESID 215 (M): -2.334 ----- 1.518 0.389 -0.383 0.330 RESID 216 (T): 1.345 ----- -0.447 -0.027 -0.695 0.245 RESID 217 (A): -1.151 ----- 1.158 0.057 -0.513 -0.176 RESID 218 (C): -4.873 ----- 1.514 1.905 -0.845 -0.316 RESID 219 (Q): 0.662 ----- 0.165 0.826 -0.646 0.062 RESID 220 (G): -3.731 ----- 0.510 -0.420 ----- -0.197 DATA CS_STAT_INFO N RMS: 2.522 ppm Count: 168 Average Difference: 0.107 +/- 2.527 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.015 ppm Count: 179 Average Difference: -0.042 +/- 1.017 ppm DATA CS_STAT_INFO CA RMS: 1.144 ppm Count: 188 Average Difference: 0.338 +/- 1.096 ppm DATA CS_STAT_INFO CB RMS: 1.335 ppm Count: 164 Average Difference: 0.971 +/- 0.919 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 168 Average Difference: -0.003 +/- 0.462 ppm ############################################################################ For conformer 44: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 116.953 4.844 RESID 2 (I): C 175.076 175.076 174.691 0.385 RESID 2 (I): CA 60.065 60.065 59.731 0.334 RESID 2 (I): CB 36.922 36.922 41.017 -4.095 RESID 2 (I): H 8.833 8.833 7.947 0.886 RESID 3 (V): N 123.386 123.386 124.245 -0.859 RESID 3 (V): C 173.600 173.600 173.895 -0.295 RESID 3 (V): CA 58.889 58.889 60.852 -1.963 RESID 3 (V): CB 34.329 34.329 36.598 -2.269 RESID 3 (V): H 8.866 8.866 8.858 0.008 RESID 4 (Q): N 122.509 122.509 122.146 0.363 RESID 4 (Q): C 176.878 176.878 175.772 1.106 RESID 4 (Q): CA 54.598 54.598 54.592 0.006 RESID 4 (Q): CB 29.830 29.830 30.899 -1.069 RESID 4 (Q): H 8.295 8.295 8.573 -0.278 RESID 5 (N): N 124.919 124.919 123.330 1.589 RESID 5 (N): C 177.265 177.265 177.391 -0.126 RESID 5 (N): CA 50.735 50.735 53.416 -2.680 RESID 5 (N): CB 38.044 38.044 38.995 -0.951 RESID 5 (N): H 8.826 8.826 8.902 -0.076 RESID 6 (L): N 119.054 119.054 122.478 -3.424 RESID 6 (L): C 178.117 178.117 177.336 0.781 RESID 6 (L): CA 57.091 57.091 57.441 -0.350 RESID 6 (L): CB 40.486 40.486 40.983 -0.497 RESID 6 (L): H 8.122 8.122 8.703 -0.581 RESID 7 (Q): N 116.418 116.418 116.797 -0.379 RESID 7 (Q): C 176.219 176.219 176.441 -0.222 RESID 7 (Q): CA 55.744 55.744 55.557 0.187 RESID 7 (Q): CB 27.704 27.704 28.114 -0.410 RESID 7 (Q): H 7.508 7.508 7.886 -0.378 RESID 8 (G): N 108.195 108.195 106.786 1.409 RESID 8 (G): C 174.173 174.173 173.470 0.703 RESID 8 (G): CA 44.989 44.989 45.015 -0.026 RESID 8 (G): H 8.030 8.030 7.834 0.196 RESID 9 (Q): N 120.479 120.479 117.522 2.957 RESID 9 (Q): C 175.131 175.131 175.741 -0.610 RESID 9 (Q): CA 53.889 53.889 54.883 -0.994 RESID 9 (Q): CB 28.735 28.735 29.536 -0.801 RESID 9 (Q): H 7.856 7.856 7.845 0.011 RESID 10 (M): N 121.290 121.290 122.021 -0.731 RESID 10 (M): C 175.928 175.928 176.050 -0.122 RESID 10 (M): CA 53.759 53.759 54.141 -0.382 RESID 10 (M): CB 30.347 30.347 30.829 -0.482 RESID 10 (M): H 8.403 8.403 8.624 -0.221 RESID 11 (V): N 120.364 120.364 122.033 -1.669 RESID 11 (V): C 174.208 174.208 173.618 0.590 RESID 11 (V): CA 59.235 59.235 59.087 0.148 RESID 11 (V): CB 34.606 34.606 36.428 -1.822 RESID 11 (V): H 9.036 9.036 8.907 0.129 RESID 12 (H): N 121.877 121.877 123.270 -1.393 RESID 12 (H): CA 56.827 56.827 56.176 0.651 RESID 12 (H): CB 31.713 31.713 30.541 1.172 RESID 12 (H): H 8.642 8.642 8.667 -0.025 RESID 13 (Q): N 126.102 126.102 126.951 -0.849 RESID 13 (Q): C 173.703 173.703 174.164 -0.461 RESID 13 (Q): CA 53.626 53.626 54.256 -0.630 RESID 13 (Q): CB 31.524 31.524 30.657 0.867 RESID 13 (Q): H 7.905 7.905 8.171 -0.266 RESID 14 (A): N 125.798 125.798 128.313 -2.515 RESID 14 (A): C 178.115 178.115 178.006 0.109 RESID 14 (A): CA 51.739 51.739 52.325 -0.586 RESID 14 (A): CB 18.009 18.009 19.564 -1.555 RESID 14 (A): H 8.248 8.248 8.413 -0.165 RESID 15 (I): N 121.853 121.853 122.720 -0.867 RESID 15 (I): C 174.670 174.670 176.561 -1.891 RESID 15 (I): CA 61.604 61.604 62.065 -0.461 RESID 15 (I): CB 37.613 37.613 38.225 -0.612 RESID 15 (I): H 8.207 8.207 8.416 -0.209 RESID 16 (S): N 123.681 123.681 123.487 0.194 RESID 16 (S): C 174.298 174.298 174.362 -0.064 RESID 16 (S): CA 55.823 55.823 57.417 -1.594 RESID 16 (S): CB 63.057 63.057 63.570 -0.513 RESID 16 (S): H 8.391 8.391 8.475 -0.084 RESID 17 (P): C 178.827 178.827 178.013 0.814 RESID 17 (P): CA 65.038 65.038 65.546 -0.508 RESID 17 (P): CB 31.142 31.142 31.848 -0.706 RESID 18 (R): N 116.467 116.467 117.178 -0.711 RESID 18 (R): C 179.351 179.351 178.682 0.669 RESID 18 (R): CA 58.853 58.853 59.531 -0.678 RESID 18 (R): CB 28.926 28.926 29.403 -0.477 RESID 18 (R): H 7.914 7.914 8.587 -0.673 RESID 19 (T): N 119.838 119.838 118.506 1.332 RESID 19 (T): C 175.796 175.796 176.415 -0.619 RESID 19 (T): CA 65.919 65.919 67.130 -1.211 RESID 19 (T): CB 67.762 67.762 68.414 -0.652 RESID 19 (T): H 7.620 7.620 7.367 0.253 RESID 20 (L): N 121.383 121.383 123.014 -1.631 RESID 20 (L): C 178.591 178.591 178.454 0.137 RESID 20 (L): CA 57.802 57.802 58.607 -0.805 RESID 20 (L): CB 40.426 40.426 41.969 -1.543 RESID 20 (L): H 7.963 7.963 8.518 -0.555 RESID 21 (N): N 116.284 116.284 117.473 -1.189 RESID 21 (N): C 177.526 177.526 177.844 -0.318 RESID 21 (N): CA 55.679 55.679 55.973 -0.294 RESID 21 (N): CB 37.657 37.657 37.846 -0.189 RESID 21 (N): H 8.518 8.518 8.379 0.139 RESID 22 (A): N 122.464 122.464 123.675 -1.211 RESID 22 (A): CA 54.486 54.486 55.178 -0.692 RESID 22 (A): CB 17.409 17.409 18.182 -0.773 RESID 22 (A): H 7.686 7.686 8.022 -0.336 RESID 23 (W): C 175.906 175.906 178.199 -2.293 RESID 23 (W): CA 58.118 58.118 60.315 -2.197 RESID 24 (V): N 118.364 118.364 118.274 0.090 RESID 24 (V): C 178.306 178.306 178.142 0.164 RESID 24 (V): CA 66.121 66.121 66.139 -0.018 RESID 24 (V): CB 30.675 30.675 31.493 -0.818 RESID 24 (V): H 8.211 8.211 8.182 0.029 RESID 25 (K): N 118.058 118.058 120.723 -2.665 RESID 25 (K): C 178.704 178.704 178.904 -0.200 RESID 25 (K): CA 58.386 58.386 58.954 -0.568 RESID 25 (K): CB 30.792 30.792 31.911 -1.119 RESID 25 (K): H 7.664 7.664 7.503 0.161 RESID 26 (V): C 177.469 177.469 178.147 -0.678 RESID 26 (V): CA 65.601 65.601 66.814 -1.213 RESID 27 (V): N 120.450 120.450 119.283 1.167 RESID 27 (V): C 179.017 179.017 177.759 1.258 RESID 27 (V): CA 65.332 65.332 66.059 -0.727 RESID 27 (V): H 7.267 7.267 7.360 -0.093 RESID 28 (E): N 120.013 120.013 117.809 2.204 RESID 28 (E): C 178.548 178.548 179.374 -0.826 RESID 28 (E): CA 58.829 58.829 59.061 -0.232 RESID 28 (E): CB 28.996 28.996 29.293 -0.296 RESID 28 (E): H 8.152 8.152 7.559 0.593 RESID 29 (E): N 116.341 116.341 118.755 -2.414 RESID 29 (E): C 178.425 178.425 178.697 -0.272 RESID 29 (E): CA 58.074 58.074 58.222 -0.148 RESID 29 (E): CB 29.963 29.963 30.313 -0.350 RESID 29 (E): H 8.016 8.016 8.068 -0.052 RESID 30 (K): N 115.917 115.917 119.981 -4.064 RESID 30 (K): C 176.723 176.723 175.749 0.974 RESID 30 (K): CA 54.979 54.979 53.984 0.995 RESID 30 (K): CB 31.428 31.428 29.847 1.581 RESID 30 (K): H 8.305 8.305 8.290 0.016 RESID 31 (A): N 123.568 123.568 123.411 0.157 RESID 31 (A): C 174.002 174.002 176.764 -2.762 RESID 31 (A): CA 52.659 52.659 54.515 -1.856 RESID 31 (A): CB 16.561 16.561 18.576 -2.015 RESID 31 (A): H 7.776 7.776 7.311 0.465 RESID 32 (F): N 113.734 113.734 117.856 -4.122 RESID 32 (F): C 174.655 174.655 174.553 0.102 RESID 32 (F): CA 57.609 57.609 55.956 1.653 RESID 32 (F): CB 36.684 36.684 38.122 -1.438 RESID 32 (F): H 7.165 7.165 8.239 -1.074 RESID 33 (S): N 114.771 114.771 118.992 -4.221 RESID 33 (S): C 173.330 173.330 174.161 -0.831 RESID 33 (S): CA 56.575 56.575 57.278 -0.702 RESID 33 (S): CB 62.710 62.710 63.345 -0.635 RESID 33 (S): H 7.103 7.103 7.555 -0.452 RESID 34 (P): C 178.587 178.587 178.399 0.188 RESID 34 (P): CA 65.758 65.758 65.409 0.349 RESID 34 (P): CB 30.853 30.853 31.826 -0.973 RESID 35 (E): N 116.146 116.146 117.702 -1.556 RESID 35 (E): C 177.344 177.344 178.476 -1.132 RESID 35 (E): CA 58.325 58.325 58.938 -0.613 RESID 35 (E): CB 28.896 28.896 29.222 -0.326 RESID 35 (E): H 8.524 8.524 8.768 -0.244 RESID 36 (V): N 117.234 117.234 118.684 -1.450 RESID 36 (V): C 176.812 176.812 177.813 -1.001 RESID 36 (V): CA 64.662 64.662 66.101 -1.439 RESID 36 (V): CB 30.815 30.815 31.866 -1.051 RESID 36 (V): H 8.182 8.182 7.825 0.357 RESID 37 (I): N 119.576 119.576 120.416 -0.840 RESID 37 (I): C 175.364 175.364 174.938 0.426 RESID 37 (I): CA 67.294 67.294 67.099 0.195 RESID 37 (I): CB 34.073 34.073 35.524 -1.451 RESID 37 (I): H 7.438 7.438 7.502 -0.064 RESID 38 (P): C 180.208 180.208 179.071 1.137 RESID 38 (P): CA 64.949 64.949 66.178 -1.230 RESID 38 (P): CB 29.647 29.647 31.637 -1.990 RESID 39 (M): N 116.366 116.366 116.885 -0.519 RESID 39 (M): C 177.328 177.328 178.331 -1.003 RESID 39 (M): CA 57.774 57.774 59.806 -2.032 RESID 39 (M): CB 31.107 31.107 32.673 -1.566 RESID 39 (M): H 7.018 7.018 7.473 -0.455 RESID 40 (F): N 120.980 120.980 120.939 0.041 RESID 40 (F): C 178.739 178.739 176.987 1.752 RESID 40 (F): CA 61.458 61.458 61.634 -0.176 RESID 40 (F): CB 37.615 37.615 38.911 -1.296 RESID 40 (F): H 8.748 8.748 8.895 -0.147 RESID 41 (S): N 114.837 114.837 116.427 -1.590 RESID 41 (S): C 175.784 175.784 176.551 -0.767 RESID 41 (S): CA 61.979 61.979 61.076 0.903 RESID 41 (S): H 8.327 8.327 8.099 0.228 RESID 42 (A): N 122.409 122.409 125.140 -2.731 RESID 42 (A): C 180.423 180.423 180.157 0.266 RESID 42 (A): CA 54.191 54.191 54.654 -0.463 RESID 42 (A): CB 17.418 17.418 18.556 -1.138 RESID 42 (A): H 7.703 7.703 7.568 0.135 RESID 43 (L): C 176.663 176.663 178.087 -1.424 RESID 43 (L): CA 55.701 55.701 56.907 -1.206 RESID 44 (S): N 109.630 109.630 111.917 -2.287 RESID 44 (S): C 174.789 174.789 174.444 0.345 RESID 44 (S): CA 57.060 57.060 57.055 0.005 RESID 44 (S): CB 62.801 62.801 62.587 0.214 RESID 44 (S): H 7.083 7.083 7.518 -0.435 RESID 45 (E): N 125.573 125.573 123.937 1.636 RESID 45 (E): C 178.209 178.209 177.707 0.502 RESID 45 (E): CA 57.828 57.828 57.702 0.126 RESID 45 (E): CB 28.286 28.286 29.202 -0.916 RESID 45 (E): H 7.005 7.005 7.165 -0.160 RESID 46 (G): N 115.883 115.883 112.403 3.480 RESID 46 (G): C 174.335 174.335 173.813 0.522 RESID 46 (G): CA 45.438 45.438 45.326 0.112 RESID 46 (G): H 9.218 9.218 8.482 0.736 RESID 47 (A): N 120.289 120.289 124.757 -4.468 RESID 47 (A): C 178.457 178.457 177.279 1.178 RESID 47 (A): CA 52.699 52.699 52.018 0.681 RESID 47 (A): CB 19.300 19.300 19.411 -0.111 RESID 47 (A): H 7.425 7.425 7.481 -0.056 RESID 48 (T): N 109.456 109.456 115.864 -6.408 RESID 48 (T): C 174.625 174.625 174.686 -0.061 RESID 48 (T): CA 59.497 59.497 60.285 -0.788 RESID 48 (T): CB 68.913 68.913 68.674 0.239 RESID 48 (T): H 8.714 8.714 8.013 0.701 RESID 49 (P): C 176.943 176.943 178.497 -1.554 RESID 49 (P): CA 66.751 66.751 66.332 0.419 RESID 49 (P): CB 29.736 29.736 31.656 -1.920 RESID 50 (Q): N 116.430 116.430 117.625 -1.195 RESID 50 (Q): C 178.919 178.919 177.779 1.140 RESID 50 (Q): CA 59.693 59.693 59.032 0.661 RESID 50 (Q): CB 28.084 28.084 27.891 0.193 RESID 50 (Q): H 8.343 8.343 8.573 -0.230 RESID 51 (D): N 120.777 120.777 120.853 -0.076 RESID 51 (D): C 178.224 178.224 179.086 -0.862 RESID 51 (D): CA 57.243 57.243 57.350 -0.107 RESID 51 (D): CB 40.659 40.659 40.513 0.146 RESID 51 (D): H 7.911 7.911 7.733 0.178 RESID 52 (L): N 120.348 120.348 120.154 0.194 RESID 52 (L): C 178.982 178.982 179.129 -0.147 RESID 52 (L): CA 57.719 57.719 58.112 -0.393 RESID 52 (L): CB 39.370 39.370 41.789 -2.419 RESID 52 (L): H 8.047 8.047 8.385 -0.338 RESID 53 (N): N 118.184 118.184 117.235 0.949 RESID 53 (N): C 178.149 178.149 177.902 0.247 RESID 53 (N): CA 56.040 56.040 56.106 -0.066 RESID 53 (N): CB 36.716 36.716 38.059 -1.343 RESID 53 (N): H 8.598 8.598 8.382 0.216 RESID 54 (T): N 120.221 120.221 118.539 1.682 RESID 54 (T): C 177.093 177.093 176.671 0.422 RESID 54 (T): CA 66.747 66.747 66.698 0.049 RESID 54 (T): CB 67.605 67.605 68.661 -1.056 RESID 54 (T): H 8.376 8.376 8.067 0.309 RESID 55 (M): N 120.351 120.351 120.096 0.255 RESID 55 (M): C 179.471 179.471 179.364 0.107 RESID 55 (M): CA 59.922 59.922 57.961 1.961 RESID 55 (M): CB 32.091 32.091 31.912 0.179 RESID 55 (M): H 7.899 7.899 7.991 -0.092 RESID 56 (L): N 121.056 121.056 119.641 1.415 RESID 56 (L): C 178.977 178.977 179.546 -0.569 RESID 56 (L): CA 57.792 57.792 57.548 0.244 RESID 56 (L): CB 40.223 40.223 41.406 -1.183 RESID 56 (L): H 8.531 8.531 8.005 0.526 RESID 57 (N): N 116.462 116.462 118.277 -1.815 RESID 57 (N): C 177.102 177.102 178.028 -0.926 RESID 57 (N): CA 54.773 54.773 56.448 -1.675 RESID 57 (N): CB 37.592 37.592 38.777 -1.185 RESID 57 (N): H 8.376 8.376 8.612 -0.236 RESID 58 (T): N 111.759 111.759 114.813 -3.054 RESID 58 (T): C 174.958 174.958 175.740 -0.782 RESID 58 (T): CA 63.640 63.640 64.985 -1.345 RESID 58 (T): CB 69.069 69.069 69.323 -0.254 RESID 58 (T): H 7.485 7.485 7.802 -0.317 RESID 59 (V): N 120.111 120.111 115.678 4.433 RESID 59 (V): C 175.994 175.994 176.172 -0.178 RESID 59 (V): CA 62.564 62.564 59.571 2.993 RESID 59 (V): CB 30.523 30.523 30.958 -0.435 RESID 59 (V): H 7.304 7.304 7.563 -0.259 RESID 60 (G): N 113.268 113.268 111.070 2.198 RESID 60 (G): C 174.472 174.472 175.232 -0.760 RESID 60 (G): CA 44.892 44.892 47.198 -2.306 RESID 60 (G): H 8.192 8.192 7.483 0.709 RESID 61 (G): N 108.982 108.982 108.406 0.576 RESID 61 (G): C 173.931 173.931 175.395 -1.464 RESID 61 (G): CA 44.891 44.891 46.056 -1.165 RESID 61 (G): H 8.208 8.208 8.372 -0.164 RESID 62 (H): N 119.366 119.366 122.311 -2.945 RESID 62 (H): CA 55.375 55.375 55.900 -0.525 RESID 62 (H): CB 28.338 28.338 28.084 0.254 RESID 62 (H): H 8.250 8.250 7.759 0.491 RESID 63 (Q): N 120.109 120.109 124.518 -4.409 RESID 63 (Q): C 178.616 178.616 177.713 0.903 RESID 63 (Q): CA 60.120 60.120 59.094 1.026 RESID 63 (Q): CB 27.520 27.520 28.592 -1.072 RESID 63 (Q): H 8.314 8.314 7.921 0.393 RESID 64 (A): N 122.074 122.074 121.717 0.357 RESID 64 (A): C 180.645 180.645 179.115 1.530 RESID 64 (A): CA 54.781 54.781 54.919 -0.138 RESID 64 (A): CB 16.830 16.830 17.807 -0.977 RESID 64 (A): H 8.641 8.641 8.590 0.051 RESID 65 (A): N 122.037 122.037 121.696 0.341 RESID 65 (A): C 179.165 179.165 179.228 -0.063 RESID 65 (A): CA 54.300 54.300 55.036 -0.736 RESID 65 (A): CB 17.403 17.403 18.588 -1.185 RESID 65 (A): H 7.947 7.947 8.290 -0.343 RESID 66 (M): N 115.905 115.905 118.826 -2.921 RESID 66 (M): C 179.427 179.427 178.184 1.243 RESID 66 (M): CA 56.210 56.210 57.998 -1.788 RESID 66 (M): CB 29.680 29.680 32.119 -2.439 RESID 66 (M): H 8.328 8.328 8.554 -0.226 RESID 67 (Q): N 120.620 120.620 120.051 0.569 RESID 67 (Q): C 178.381 178.381 178.194 0.187 RESID 67 (Q): CA 58.494 58.494 58.578 -0.084 RESID 67 (Q): CB 26.902 26.902 27.841 -0.939 RESID 67 (Q): H 8.177 8.177 8.271 -0.094 RESID 68 (M): N 119.708 119.708 119.106 0.602 RESID 68 (M): C 179.669 179.669 178.954 0.715 RESID 68 (M): CA 58.422 58.422 57.357 1.065 RESID 68 (M): CB 31.717 31.717 31.874 -0.157 RESID 68 (M): H 7.565 7.565 7.688 -0.123 RESID 69 (L): N 123.233 123.233 120.170 3.063 RESID 69 (L): C 178.454 178.454 178.918 -0.464 RESID 69 (L): CA 58.509 58.509 58.071 0.438 RESID 69 (L): CB 40.712 40.712 41.234 -0.522 RESID 69 (L): H 8.292 8.292 8.492 -0.200 RESID 70 (K): N 119.545 119.545 120.289 -0.744 RESID 70 (K): C 178.891 178.891 178.607 0.284 RESID 70 (K): CA 59.369 59.369 60.099 -0.730 RESID 70 (K): CB 30.800 30.800 32.304 -1.504 RESID 70 (K): H 8.309 8.309 8.352 -0.043 RESID 71 (E): N 119.052 119.052 118.004 1.048 RESID 71 (E): C 179.463 179.463 179.356 0.107 RESID 71 (E): CA 59.085 59.085 59.452 -0.367 RESID 71 (E): CB 28.395 28.395 29.545 -1.150 RESID 71 (E): H 8.167 8.167 7.975 0.192 RESID 72 (T): N 117.959 117.959 117.161 0.798 RESID 72 (T): C 175.916 175.916 176.671 -0.755 RESID 72 (T): CA 66.929 66.929 66.800 0.129 RESID 72 (T): CB 68.245 68.245 68.661 -0.416 RESID 72 (T): H 7.798 7.798 7.724 0.074 RESID 73 (I): N 122.304 122.304 122.310 -0.006 RESID 73 (I): C 176.862 176.862 177.766 -0.904 RESID 73 (I): CA 65.578 65.578 65.805 -0.227 RESID 73 (I): CB 37.005 37.005 37.802 -0.797 RESID 73 (I): H 8.264 8.264 8.709 -0.445 RESID 74 (N): N 116.969 116.969 118.090 -1.121 RESID 74 (N): C 178.642 178.642 177.894 0.748 RESID 74 (N): CA 55.608 55.608 56.093 -0.485 RESID 74 (N): CB 36.993 36.993 37.815 -0.821 RESID 74 (N): H 8.168 8.168 8.621 -0.453 RESID 75 (E): N 122.119 122.119 120.728 1.391 RESID 75 (E): C 179.549 179.549 178.906 0.643 RESID 75 (E): CA 58.922 58.922 59.578 -0.655 RESID 75 (E): CB 28.408 28.408 29.675 -1.267 RESID 75 (E): H 7.917 7.917 7.929 -0.012 RESID 76 (E): N 120.864 120.864 119.387 1.477 RESID 76 (E): C 179.419 179.419 178.509 0.910 RESID 76 (E): CA 57.666 57.666 58.049 -0.383 RESID 76 (E): CB 26.090 26.090 28.078 -1.988 RESID 76 (E): H 8.093 8.093 8.126 -0.033 RESID 77 (A): N 124.313 124.313 121.472 2.841 RESID 77 (A): C 178.886 178.886 179.096 -0.210 RESID 77 (A): CA 54.409 54.409 54.988 -0.579 RESID 77 (A): CB 16.646 16.646 18.065 -1.419 RESID 77 (A): H 8.252 8.252 7.890 0.362 RESID 78 (A): N 119.677 119.677 120.704 -1.027 RESID 78 (A): C 181.363 181.363 179.788 1.575 RESID 78 (A): CA 54.216 54.216 54.729 -0.513 RESID 78 (A): CB 16.780 16.780 18.384 -1.603 RESID 78 (A): H 7.448 7.448 7.697 -0.249 RESID 79 (E): N 121.439 121.439 119.122 2.317 RESID 79 (E): C 178.435 178.435 178.313 0.122 RESID 79 (E): CA 58.108 58.108 59.743 -1.635 RESID 79 (E): CB 28.086 28.086 29.473 -1.387 RESID 79 (E): H 7.703 7.703 7.667 0.036 RESID 80 (W): N 121.542 121.542 121.976 -0.434 RESID 80 (W): C 179.638 179.638 177.814 1.824 RESID 80 (W): CA 61.332 61.332 60.444 0.888 RESID 80 (W): CB 28.839 28.839 29.782 -0.943 RESID 80 (W): H 8.403 8.403 8.714 -0.311 RESID 81 (D): N 120.032 120.032 118.193 1.839 RESID 81 (D): C 178.560 178.560 178.577 -0.017 RESID 81 (D): CA 57.136 57.136 57.259 -0.123 RESID 81 (D): CB 38.998 38.998 39.894 -0.896 RESID 81 (D): H 8.160 8.160 8.163 -0.003 RESID 82 (R): N 121.010 121.010 119.590 1.420 RESID 82 (R): C 178.218 178.218 178.197 0.021 RESID 82 (R): CA 58.773 58.773 58.266 0.507 RESID 82 (R): CB 29.634 29.634 30.131 -0.497 RESID 82 (R): H 7.773 7.773 7.378 0.396 RESID 83 (L): N 117.073 117.073 117.411 -0.338 RESID 83 (L): C 176.303 176.303 177.156 -0.853 RESID 83 (L): CA 54.728 54.728 56.193 -1.465 RESID 83 (L): CB 41.595 41.595 42.628 -1.033 RESID 83 (L): H 7.524 7.524 7.858 -0.334 RESID 84 (H): N 117.332 117.332 114.878 2.454 RESID 84 (H): CA 52.667 52.667 52.883 -0.216 RESID 84 (H): CB 26.492 26.492 28.844 -2.352 RESID 84 (H): H 7.605 7.605 7.885 -0.280 RESID 85 (P): C 177.121 177.121 176.993 0.128 RESID 85 (P): CA 62.693 62.693 62.386 0.307 RESID 85 (P): CB 30.970 30.970 32.293 -1.323 RESID 86 (V): N 121.026 121.026 120.988 0.038 RESID 86 (V): C 176.285 176.285 175.487 0.798 RESID 86 (V): CA 61.702 61.702 63.093 -1.391 RESID 86 (V): CB 31.980 31.980 32.211 -0.231 RESID 86 (V): H 8.128 8.128 8.273 -0.145 RESID 87 (H): N 125.331 125.331 123.341 1.990 RESID 87 (H): CA 55.413 55.413 55.039 0.373 RESID 87 (H): CB 29.192 29.192 30.273 -1.081 RESID 87 (H): H 8.764 8.764 8.398 0.366 RESID 88 (A): N 127.669 127.669 129.069 -1.400 RESID 88 (A): C 177.486 177.486 177.771 -0.285 RESID 88 (A): CA 51.838 51.838 52.495 -0.657 RESID 88 (A): CB 18.382 18.382 19.268 -0.886 RESID 88 (A): H 8.390 8.390 8.349 0.041 RESID 89 (G): N 109.329 109.329 108.946 0.383 RESID 89 (G): C 171.236 171.236 173.018 -1.782 RESID 89 (G): CA 43.948 43.948 43.972 -0.024 RESID 89 (G): H 7.941 7.941 8.170 -0.229 RESID 90 (P): C 176.958 176.958 176.324 0.634 RESID 90 (P): CA 62.511 62.511 62.458 0.053 RESID 90 (P): CB 31.228 31.228 32.431 -1.203 RESID 91 (I): N 122.182 122.182 121.595 0.587 RESID 91 (I): C 175.783 175.783 176.373 -0.590 RESID 91 (I): CA 59.715 59.715 59.341 0.374 RESID 91 (I): CB 37.690 37.690 37.471 0.219 RESID 91 (I): H 8.241 8.241 8.214 0.027 RESID 92 (A): N 130.752 130.752 130.524 0.228 RESID 92 (A): C 175.049 175.049 176.934 -1.885 RESID 92 (A): CA 50.053 50.053 50.899 -0.846 RESID 92 (A): CB 17.025 17.025 18.518 -1.493 RESID 92 (A): H 8.263 8.263 8.390 -0.127 RESID 93 (P): C 178.175 178.175 177.083 1.092 RESID 93 (P): CA 63.531 63.531 64.543 -1.012 RESID 93 (P): CB 30.598 30.598 31.858 -1.260 RESID 94 (G): N 112.274 112.274 103.875 8.399 RESID 94 (G): C 174.269 174.269 173.807 0.462 RESID 94 (G): CA 44.950 44.950 44.888 0.062 RESID 94 (G): H 8.613 8.613 8.111 0.502 RESID 95 (Q): N 120.049 120.049 118.739 1.310 RESID 95 (Q): C 175.195 175.195 175.019 0.176 RESID 95 (Q): CA 54.181 54.181 54.733 -0.552 RESID 95 (Q): CB 28.964 28.964 30.947 -1.983 RESID 95 (Q): H 7.788 7.788 7.852 -0.064 RESID 96 (M): N 121.542 121.542 120.578 0.964 RESID 96 (M): C 176.075 176.075 175.500 0.575 RESID 96 (M): CA 54.302 54.302 53.642 0.660 RESID 96 (M): CB 33.487 33.487 35.019 -1.532 RESID 96 (M): H 8.414 8.414 8.395 0.019 RESID 97 (R): N 123.895 123.895 125.298 -1.403 RESID 97 (R): C 174.886 174.886 175.605 -0.719 RESID 97 (R): CA 54.851 54.851 56.270 -1.419 RESID 97 (R): CB 29.102 29.102 30.645 -1.543 RESID 97 (R): H 8.668 8.668 8.495 0.173 RESID 98 (E): N 123.454 123.454 123.657 -0.203 RESID 98 (E): C 174.698 174.698 175.632 -0.934 RESID 98 (E): CA 53.934 53.934 55.147 -1.213 RESID 98 (E): CB 28.870 28.870 29.885 -1.015 RESID 98 (E): H 8.640 8.640 8.949 -0.309 RESID 99 (P): C 177.310 177.310 176.622 0.688 RESID 99 (P): CA 62.255 62.255 62.127 0.128 RESID 100 (R): N 122.249 122.249 120.893 1.356 RESID 100 (R): C 178.541 178.541 178.506 0.035 RESID 100 (R): CA 52.791 52.791 55.690 -2.899 RESID 100 (R): CB 29.651 29.651 32.087 -2.436 RESID 100 (R): H 9.705 9.705 8.536 1.169 RESID 101 (G): N 117.171 117.171 108.810 8.361 RESID 101 (G): C 176.082 176.082 176.076 0.006 RESID 101 (G): CA 47.978 47.978 47.369 0.609 RESID 101 (G): H 11.576 11.576 9.190 2.386 RESID 102 (S): N 115.107 115.107 116.096 -0.989 RESID 102 (S): C 176.928 176.928 176.082 0.846 RESID 102 (S): CA 60.505 60.505 61.849 -1.344 RESID 102 (S): CB 61.273 61.273 62.717 -1.444 RESID 102 (S): H 9.200 9.200 8.588 0.612 RESID 103 (D): N 123.327 123.327 122.982 0.345 RESID 103 (D): C 179.792 179.792 177.975 1.817 RESID 103 (D): CA 56.436 56.436 57.095 -0.659 RESID 103 (D): CB 40.660 40.660 40.332 0.328 RESID 103 (D): H 7.313 7.313 7.382 -0.069 RESID 104 (I): N 126.089 126.089 119.015 7.074 RESID 104 (I): C 172.708 172.708 176.513 -3.805 RESID 104 (I): CA 65.268 65.268 64.001 1.267 RESID 104 (I): CB 35.733 35.733 37.429 -1.696 RESID 104 (I): H 7.376 7.376 7.440 -0.064 RESID 105 (A): N 112.574 112.574 118.199 -5.625 RESID 105 (A): C 177.245 177.245 177.280 -0.035 RESID 105 (A): CA 50.158 50.158 51.743 -1.585 RESID 105 (A): CB 17.583 17.583 19.272 -1.689 RESID 105 (A): H 6.905 6.905 7.555 -0.650 RESID 106 (G): N 102.545 102.545 106.263 -3.718 RESID 106 (G): C 173.806 173.806 175.506 -1.700 RESID 106 (G): CA 44.935 44.935 46.143 -1.208 RESID 106 (G): H 6.901 6.901 7.378 -0.477 RESID 107 (T): N 113.545 113.545 116.263 -2.718 RESID 107 (T): C 176.994 176.994 175.694 1.300 RESID 107 (T): CA 63.491 63.491 65.054 -1.563 RESID 107 (T): CB 68.163 68.163 68.998 -0.835 RESID 107 (T): H 8.167 8.167 7.924 0.243 RESID 108 (T): N 106.587 106.587 114.892 -8.305 RESID 108 (T): C 173.286 173.286 173.297 -0.011 RESID 108 (T): CA 60.644 60.644 61.938 -1.294 RESID 108 (T): CB 68.841 68.841 69.560 -0.719 RESID 108 (T): H 7.078 7.078 7.590 -0.512 RESID 109 (S): N 112.545 112.545 116.196 -3.651 RESID 109 (S): C 174.072 174.072 173.379 0.693 RESID 109 (S): CA 53.759 53.759 56.615 -2.856 RESID 109 (S): CB 65.925 65.925 65.523 0.402 RESID 109 (S): H 7.063 7.063 7.751 -0.688 RESID 110 (T): N 113.000 113.000 114.360 -1.360 RESID 110 (T): C 175.876 175.876 176.458 -0.582 RESID 110 (T): CA 59.109 59.109 60.217 -1.108 RESID 110 (T): CB 70.769 70.769 70.604 0.165 RESID 110 (T): H 8.787 8.787 8.230 0.557 RESID 111 (L): N 122.955 122.955 119.768 3.187 RESID 111 (L): C 178.190 178.190 178.271 -0.081 RESID 111 (L): CA 57.509 57.509 58.415 -0.906 RESID 111 (L): CB 39.984 39.984 41.077 -1.093 RESID 111 (L): H 8.744 8.744 8.721 0.023 RESID 112 (Q): N 116.038 116.038 118.499 -2.461 RESID 112 (Q): C 179.694 179.694 178.777 0.917 RESID 112 (Q): CA 59.104 59.104 59.048 0.056 RESID 112 (Q): CB 26.831 26.831 27.891 -1.060 RESID 112 (Q): H 8.087 8.087 8.745 -0.658 RESID 113 (E): N 121.141 121.141 119.643 1.498 RESID 113 (E): C 177.739 177.739 179.026 -1.287 RESID 113 (E): CA 58.363 58.363 59.294 -0.931 RESID 113 (E): CB 28.268 28.268 29.052 -0.784 RESID 113 (E): H 7.597 7.597 7.681 -0.084 RESID 114 (Q): N 118.191 118.191 119.404 -1.213 RESID 114 (Q): C 178.242 178.242 178.679 -0.437 RESID 114 (Q): CA 59.584 59.584 59.487 0.097 RESID 114 (Q): CB 26.944 26.944 29.001 -2.057 RESID 114 (Q): H 7.939 7.939 8.210 -0.271 RESID 115 (I): N 118.450 118.450 120.045 -1.595 RESID 115 (I): C 179.560 179.560 178.153 1.407 RESID 115 (I): CA 65.128 65.128 64.971 0.157 RESID 115 (I): CB 37.374 37.374 37.711 -0.337 RESID 115 (I): H 8.568 8.568 8.674 -0.106 RESID 116 (G): N 111.333 111.333 108.215 3.118 RESID 116 (G): C 176.068 176.068 175.578 0.490 RESID 116 (G): CA 46.753 46.753 46.810 -0.057 RESID 116 (G): H 8.096 8.096 8.114 -0.018 RESID 117 (W): N 121.898 121.898 121.472 0.426 RESID 117 (W): C 178.922 178.922 178.245 0.677 RESID 117 (W): CA 61.621 61.621 59.135 2.486 RESID 117 (W): CB 26.857 26.857 29.666 -2.809 RESID 117 (W): H 8.209 8.209 7.757 0.452 RESID 118 (M): N 116.542 116.542 117.671 -1.129 RESID 118 (M): C 177.388 177.388 177.201 0.187 RESID 118 (M): CA 59.236 59.236 58.782 0.454 RESID 118 (M): CB 33.926 33.926 32.950 0.976 RESID 118 (M): H 8.444 8.444 8.316 0.128 RESID 119 (T): N 105.059 105.059 108.035 -2.976 RESID 119 (T): C 173.698 173.698 174.460 -0.762 RESID 119 (T): CA 60.733 60.733 61.596 -0.863 RESID 119 (T): CB 69.513 69.513 69.119 0.394 RESID 119 (T): H 7.846 7.846 7.798 0.048 RESID 120 (H): N 123.771 123.771 122.877 0.894 RESID 120 (H): CA 56.833 56.833 56.602 0.231 RESID 120 (H): CB 28.064 28.064 31.183 -3.119 RESID 120 (H): H 7.164 7.164 7.776 -0.612 RESID 121 (N): N 119.903 119.903 119.703 0.200 RESID 121 (N): C 172.676 172.676 173.489 -0.813 RESID 121 (N): CA 48.856 48.856 50.135 -1.279 RESID 121 (N): CB 39.097 39.097 38.213 0.884 RESID 121 (N): H 7.343 7.343 7.400 -0.057 RESID 123 (P): C 177.534 177.534 176.062 1.472 RESID 123 (P): CA 63.741 63.741 63.295 0.445 RESID 123 (P): CB 31.775 31.775 32.259 -0.484 RESID 124 (I): N 122.849 122.849 121.962 0.887 RESID 124 (I): C 176.283 176.283 174.815 1.468 RESID 124 (I): CA 58.730 58.730 57.188 1.542 RESID 124 (I): CB 37.233 37.233 37.909 -0.676 RESID 124 (I): H 8.169 8.169 8.634 -0.465 RESID 125 (P): C 176.868 176.868 177.115 -0.247 RESID 125 (P): CA 62.385 62.385 62.090 0.295 RESID 125 (P): CB 27.782 27.782 29.956 -2.174 RESID 126 (V): N 116.294 116.294 118.592 -2.298 RESID 126 (V): C 176.590 176.590 177.181 -0.591 RESID 126 (V): CA 65.363 65.363 65.736 -0.373 RESID 126 (V): CB 29.835 29.835 30.457 -0.622 RESID 126 (V): H 8.970 8.970 8.110 0.860 RESID 127 (G): N 106.447 106.447 108.833 -2.386 RESID 127 (G): C 174.703 174.703 175.754 -1.051 RESID 127 (G): CA 46.749 46.749 47.252 -0.503 RESID 127 (G): H 7.652 7.652 8.608 -0.956 RESID 128 (E): N 121.623 121.623 122.117 -0.494 RESID 128 (E): C 179.564 179.564 178.948 0.616 RESID 128 (E): CA 57.803 57.803 59.091 -1.288 RESID 128 (E): CB 28.431 28.431 29.437 -1.006 RESID 128 (E): H 7.487 7.487 7.512 -0.025 RESID 129 (I): N 121.512 121.512 120.324 1.188 RESID 129 (I): C 176.160 176.160 177.290 -1.130 RESID 129 (I): CA 64.812 64.812 64.989 -0.177 RESID 129 (I): CB 37.048 37.048 37.543 -0.495 RESID 129 (I): H 7.989 7.989 8.009 -0.020 RESID 130 (Y): N 117.173 117.173 119.440 -2.267 RESID 130 (Y): C 178.253 178.253 177.101 1.152 RESID 130 (Y): CA 55.781 55.781 59.817 -4.036 RESID 130 (Y): CB 35.821 35.821 37.797 -1.976 RESID 130 (Y): H 7.165 7.165 7.633 -0.468 RESID 131 (K): N 116.783 116.783 119.420 -2.637 RESID 131 (K): C 177.704 177.704 178.675 -0.971 RESID 131 (K): CA 59.987 59.987 59.811 0.176 RESID 131 (K): CB 31.065 31.065 32.247 -1.182 RESID 131 (K): H 7.893 7.893 7.793 0.100 RESID 132 (R): N 118.109 118.109 119.897 -1.788 RESID 132 (R): C 179.163 179.163 178.813 0.350 RESID 132 (R): CA 59.443 59.443 59.281 0.162 RESID 132 (R): CB 28.311 28.311 29.652 -1.341 RESID 132 (R): H 7.444 7.444 7.805 -0.361 RESID 133 (W): N 122.208 122.208 118.648 3.560 RESID 133 (W): C 178.412 178.412 178.879 -0.467 RESID 133 (W): CA 57.982 57.982 58.958 -0.976 RESID 133 (W): CB 28.473 28.473 28.496 -0.023 RESID 133 (W): H 7.848 7.848 7.520 0.328 RESID 134 (I): N 119.377 119.377 120.003 -0.626 RESID 134 (I): C 178.229 178.229 178.275 -0.046 RESID 134 (I): CA 64.967 64.967 65.802 -0.835 RESID 134 (I): CB 36.899 36.899 37.480 -0.581 RESID 134 (I): H 8.366 8.366 7.921 0.445 RESID 135 (I): N 121.583 121.583 120.050 1.533 RESID 135 (I): C 178.458 178.458 177.971 0.487 RESID 135 (I): CA 65.759 65.759 65.650 0.109 RESID 135 (I): CB 36.560 36.560 37.640 -1.080 RESID 135 (I): H 8.721 8.721 8.093 0.628 RESID 136 (L): N 122.910 122.910 119.809 3.101 RESID 136 (L): C 180.667 180.667 179.308 1.359 RESID 136 (L): CA 58.390 58.390 58.020 0.370 RESID 136 (L): CB 40.278 40.278 41.214 -0.936 RESID 136 (L): H 8.195 8.195 8.265 -0.071 RESID 137 (G): N 108.295 108.295 107.394 0.901 RESID 137 (G): C 175.559 175.559 176.164 -0.605 RESID 137 (G): CA 47.061 47.061 47.143 -0.082 RESID 137 (G): H 8.105 8.105 8.025 0.080 RESID 138 (L): N 123.082 123.082 122.805 0.277 RESID 138 (L): C 178.850 178.850 178.774 0.076 RESID 138 (L): CA 57.568 57.568 57.738 -0.170 RESID 138 (L): CB 40.986 40.986 41.325 -0.339 RESID 138 (L): H 9.333 9.333 8.255 1.078 RESID 139 (N): N 117.938 117.938 117.594 0.344 RESID 139 (N): C 177.742 177.742 177.485 0.257 RESID 139 (N): CA 56.583 56.583 56.321 0.262 RESID 139 (N): CB 38.574 38.574 38.252 0.322 RESID 139 (N): H 8.607 8.607 8.333 0.274 RESID 140 (K): N 119.634 119.634 120.489 -0.855 RESID 140 (K): C 178.941 178.941 179.087 -0.146 RESID 140 (K): CA 59.532 59.532 59.396 0.136 RESID 140 (K): CB 31.590 31.590 32.362 -0.772 RESID 140 (K): H 7.489 7.489 7.530 -0.041 RESID 141 (I): N 120.495 120.495 120.109 0.386 RESID 141 (I): C 178.242 178.242 177.881 0.361 RESID 141 (I): CA 64.715 64.715 65.331 -0.616 RESID 141 (I): CB 37.361 37.361 38.046 -0.685 RESID 141 (I): H 7.820 7.820 7.949 -0.129 RESID 142 (V): N 118.963 118.963 118.848 0.115 RESID 142 (V): C 178.837 178.837 177.711 1.126 RESID 142 (V): CA 65.102 65.102 65.752 -0.651 RESID 142 (V): CB 30.802 30.802 31.113 -0.311 RESID 142 (V): H 8.420 8.420 8.149 0.271 RESID 143 (R): N 118.110 118.110 119.879 -1.769 RESID 143 (R): C 177.905 177.905 178.153 -0.248 RESID 143 (R): CA 58.020 58.020 58.751 -0.731 RESID 143 (R): CB 29.103 29.103 30.700 -1.597 RESID 143 (R): H 7.513 7.513 7.946 -0.433 RESID 144 (M): N 118.063 118.063 117.622 0.441 RESID 144 (M): CA 57.002 57.002 55.834 1.169 RESID 144 (M): CB 31.937 31.937 32.376 -0.439 RESID 144 (M): H 7.708 7.708 7.781 -0.073 RESID 150 (I): C 175.950 175.950 177.037 -1.087 RESID 150 (I): CA 54.937 54.937 62.309 -7.372 RESID 151 (L): N 121.739 121.739 121.365 0.374 RESID 151 (L): C 179.081 179.081 177.209 1.872 RESID 151 (L): CA 57.887 57.887 57.361 0.526 RESID 151 (L): CB 40.276 40.276 42.130 -1.854 RESID 151 (L): H 8.088 8.088 8.022 0.066 RESID 152 (D): N 116.919 116.919 117.169 -0.250 RESID 152 (D): CA 54.733 54.733 53.726 1.007 RESID 152 (D): CB 37.577 37.577 41.518 -3.941 RESID 152 (D): H 8.280 8.280 8.291 -0.011 RESID 154 (R): C 175.767 175.767 175.142 0.625 RESID 154 (R): CA 53.765 53.765 54.113 -0.348 RESID 154 (R): CB 31.828 31.828 33.132 -1.304 RESID 155 (Q): N 127.597 127.597 126.218 1.379 RESID 155 (Q): C 177.138 177.138 175.152 1.986 RESID 155 (Q): CA 55.402 55.402 55.928 -0.526 RESID 155 (Q): CB 26.369 26.369 29.401 -3.033 RESID 155 (Q): H 7.702 7.702 7.759 -0.057 RESID 156 (G): N 116.971 116.971 112.619 4.352 RESID 156 (G): C 173.487 173.487 174.989 -1.502 RESID 156 (G): CA 44.620 44.620 43.046 1.574 RESID 156 (G): H 9.766 9.766 8.480 1.286 RESID 157 (P): C 177.024 177.024 177.020 0.004 RESID 157 (P): CA 65.236 65.236 64.704 0.532 RESID 158 (K): N 115.398 115.398 114.577 0.821 RESID 158 (K): C 175.647 175.647 175.601 0.046 RESID 158 (K): CA 53.552 53.552 55.184 -1.632 RESID 158 (K): CB 31.288 31.288 33.050 -1.762 RESID 158 (K): H 8.449 8.449 8.001 0.448 RESID 159 (E): N 126.015 126.015 121.615 4.400 RESID 159 (E): C 174.613 174.613 174.819 -0.206 RESID 159 (E): CA 53.094 53.094 53.533 -0.439 RESID 159 (E): CB 30.960 30.960 29.223 1.737 RESID 159 (E): H 6.965 6.965 7.546 -0.581 RESID 160 (P): C 177.549 177.549 177.279 0.270 RESID 160 (P): CA 62.981 62.981 63.187 -0.206 RESID 160 (P): CB 31.569 31.569 32.193 -0.624 RESID 161 (F): N 128.330 128.330 125.005 3.325 RESID 161 (F): C 176.802 176.802 176.920 -0.118 RESID 161 (F): CA 62.509 62.509 62.260 0.249 RESID 161 (F): CB 38.425 38.425 39.755 -1.330 RESID 161 (F): H 9.365 9.365 9.164 0.201 RESID 162 (R): N 115.935 115.935 117.758 -1.823 RESID 162 (R): C 177.306 177.306 177.725 -0.419 RESID 162 (R): CA 59.309 59.309 59.171 0.138 RESID 162 (R): CB 28.973 28.973 29.007 -0.034 RESID 162 (R): H 8.955 8.955 8.507 0.448 RESID 163 (D): N 119.341 119.341 120.889 -1.548 RESID 163 (D): C 178.200 178.200 178.049 0.151 RESID 163 (D): CA 56.673 56.673 56.881 -0.208 RESID 163 (D): CB 39.404 39.404 40.457 -1.053 RESID 163 (D): H 6.915 6.915 7.779 -0.864 RESID 164 (Y): N 124.517 124.517 122.108 2.409 RESID 164 (Y): C 176.010 176.010 176.880 -0.870 RESID 164 (Y): CA 59.022 59.022 61.274 -2.252 RESID 164 (Y): CB 37.334 37.334 38.045 -0.711 RESID 164 (Y): H 7.449 7.449 7.605 -0.156 RESID 165 (V): N 120.308 120.308 118.794 1.514 RESID 165 (V): C 177.809 177.809 177.582 0.227 RESID 165 (V): CA 66.119 66.119 66.750 -0.631 RESID 165 (V): CB 30.516 30.516 31.104 -0.588 RESID 165 (V): H 8.233 8.233 7.911 0.322 RESID 166 (D): N 118.556 118.556 119.048 -0.492 RESID 166 (D): C 178.967 178.967 178.285 0.682 RESID 166 (D): CA 57.397 57.397 57.522 -0.125 RESID 166 (D): CB 40.402 40.402 40.829 -0.427 RESID 166 (D): H 7.477 7.477 7.767 -0.290 RESID 167 (R): N 119.305 119.305 119.626 -0.321 RESID 167 (R): C 179.130 179.130 178.436 0.694 RESID 167 (R): CA 59.632 59.632 58.556 1.076 RESID 167 (R): CB 29.301 29.301 29.703 -0.402 RESID 167 (R): H 7.763 7.763 7.835 -0.072 RESID 168 (F): N 124.615 124.615 121.549 3.066 RESID 168 (F): CA 61.879 61.879 61.432 0.447 RESID 168 (F): H 8.964 8.964 8.512 0.452 RESID 193 (N): C 175.073 175.073 173.949 1.124 RESID 193 (N): CA 52.412 52.412 52.269 0.143 RESID 193 (N): CB 37.527 37.527 39.543 -2.016 RESID 194 (A): N 124.930 124.930 122.616 2.314 RESID 194 (A): C 175.707 175.707 176.113 -0.406 RESID 194 (A): CA 51.299 51.299 52.033 -0.734 RESID 194 (A): CB 17.885 17.885 19.581 -1.696 RESID 194 (A): H 7.170 7.170 7.421 -0.251 RESID 195 (N): N 119.594 119.594 117.762 1.832 RESID 195 (N): C 172.979 172.979 175.285 -2.306 RESID 195 (N): CA 50.967 50.967 51.730 -0.763 RESID 195 (N): CB 34.808 34.808 37.266 -2.458 RESID 195 (N): H 8.983 8.983 8.230 0.753 RESID 196 (P): C 178.957 178.957 177.755 1.202 RESID 196 (P): CA 66.313 66.313 66.095 0.218 RESID 196 (P): CB 31.188 31.188 31.774 -0.586 RESID 197 (D): N 115.874 115.874 116.073 -0.199 RESID 197 (D): C 179.114 179.114 178.194 0.920 RESID 197 (D): CA 56.882 56.882 56.706 0.176 RESID 197 (D): CB 40.320 40.320 40.151 0.169 RESID 197 (D): H 7.625 7.625 8.225 -0.600 RESID 198 (C): N 116.924 116.924 119.818 -2.894 RESID 198 (C): C 176.465 176.465 176.041 0.424 RESID 198 (C): CA 63.169 63.169 61.488 1.681 RESID 198 (C): CB 27.167 27.167 27.985 -0.818 RESID 198 (C): H 8.464 8.464 9.152 -0.688 RESID 199 (K): N 122.133 122.133 121.591 0.542 RESID 199 (K): C 178.115 178.115 178.363 -0.248 RESID 199 (K): CA 60.964 60.964 60.213 0.751 RESID 199 (K): CB 31.361 31.361 32.440 -1.079 RESID 199 (K): H 9.412 9.412 8.555 0.857 RESID 200 (T): N 113.262 113.262 112.093 1.169 RESID 200 (T): C 176.415 176.415 176.653 -0.238 RESID 200 (T): CA 66.219 66.219 65.584 0.635 RESID 200 (T): CB 68.297 68.297 68.597 -0.300 RESID 200 (T): H 7.494 7.494 7.643 -0.149 RESID 201 (I): N 122.732 122.732 121.268 1.464 RESID 201 (I): C 178.415 178.415 177.958 0.457 RESID 201 (I): CA 63.967 63.967 64.045 -0.078 RESID 201 (I): CB 37.242 37.242 37.807 -0.565 RESID 201 (I): H 6.728 6.728 7.082 -0.354 RESID 202 (L): N 119.251 119.251 120.344 -1.093 RESID 202 (L): C 180.658 180.658 178.928 1.730 RESID 202 (L): CA 57.064 57.064 57.701 -0.637 RESID 202 (L): CB 40.987 40.987 41.417 -0.430 RESID 202 (L): H 8.385 8.385 8.465 -0.080 RESID 203 (K): N 119.240 119.240 118.611 0.629 RESID 203 (K): C 178.347 178.347 177.091 1.256 RESID 203 (K): CA 58.297 58.297 57.962 0.335 RESID 203 (K): CB 30.704 30.704 32.531 -1.827 RESID 203 (K): H 8.395 8.395 8.466 -0.071 RESID 204 (A): N 120.584 120.584 121.101 -0.517 RESID 204 (A): C 178.811 178.811 177.584 1.227 RESID 204 (A): CA 52.939 52.939 51.773 1.166 RESID 204 (A): CB 17.462 17.462 19.312 -1.850 RESID 204 (A): H 7.115 7.115 7.422 -0.307 RESID 205 (L): N 118.684 118.684 120.437 -1.753 RESID 205 (L): C 178.468 178.468 177.433 1.035 RESID 205 (L): CA 55.890 55.890 54.342 1.548 RESID 205 (L): CB 41.404 41.404 42.406 -1.002 RESID 205 (L): H 7.352 7.352 7.238 0.114 RESID 206 (G): N 104.984 104.984 107.457 -2.473 RESID 206 (G): C 171.732 171.732 174.926 -3.194 RESID 206 (G): CA 43.912 43.912 44.328 -0.416 RESID 206 (G): H 7.381 7.381 8.430 -1.049 RESID 207 (P): C 178.227 178.227 177.601 0.626 RESID 207 (P): CA 63.017 63.017 63.914 -0.897 RESID 207 (P): CB 30.945 30.945 32.105 -1.160 RESID 208 (G): N 110.320 110.320 107.046 3.274 RESID 208 (G): C 174.622 174.622 173.611 1.011 RESID 208 (G): CA 44.911 44.911 44.476 0.435 RESID 208 (G): H 8.686 8.686 8.293 0.393 RESID 209 (A): N 123.707 123.707 124.486 -0.779 RESID 209 (A): C 177.737 177.737 177.216 0.521 RESID 209 (A): CA 52.003 52.003 52.427 -0.424 RESID 209 (A): CB 18.744 18.744 19.277 -0.533 RESID 209 (A): H 7.150 7.150 7.809 -0.659 RESID 210 (T): N 113.619 113.619 114.610 -0.991 RESID 210 (T): C 175.876 175.876 175.922 -0.046 RESID 210 (T): CA 60.024 60.024 61.323 -1.299 RESID 210 (T): CB 70.901 70.901 70.063 0.838 RESID 210 (T): H 8.527 8.527 7.864 0.663 RESID 211 (L): N 122.955 122.955 123.052 -0.097 RESID 211 (L): C 179.156 179.156 179.046 0.110 RESID 211 (L): CA 57.708 57.708 58.892 -1.184 RESID 211 (L): CB 40.105 40.105 41.656 -1.551 RESID 211 (L): H 8.744 8.744 8.694 0.050 RESID 212 (E): N 117.895 117.895 118.945 -1.050 RESID 212 (E): C 179.562 179.562 178.962 0.600 RESID 212 (E): CA 59.890 59.890 59.862 0.028 RESID 212 (E): CB 28.175 28.175 29.200 -1.024 RESID 212 (E): H 8.475 8.475 8.777 -0.302 RESID 213 (E): N 120.952 120.952 119.401 1.551 RESID 213 (E): C 180.145 180.145 179.106 1.039 RESID 213 (E): CA 58.972 58.972 59.011 -0.039 RESID 213 (E): CB 28.702 28.702 29.127 -0.425 RESID 213 (E): H 7.697 7.697 7.578 0.119 RESID 214 (M): N 120.336 120.336 119.629 0.707 RESID 214 (M): C 177.479 177.479 178.378 -0.899 RESID 214 (M): CA 59.799 59.799 59.872 -0.073 RESID 214 (M): CB 32.189 32.189 32.581 -0.392 RESID 214 (M): H 8.425 8.425 8.407 0.018 RESID 215 (M): N 117.288 117.288 119.311 -2.023 RESID 215 (M): C 179.727 179.727 178.154 1.573 RESID 215 (M): CA 58.940 58.940 58.506 0.434 RESID 215 (M): CB 31.779 31.779 32.062 -0.283 RESID 215 (M): H 8.724 8.724 8.401 0.323 RESID 216 (T): N 117.071 117.071 115.430 1.641 RESID 216 (T): C 176.723 176.723 177.235 -0.512 RESID 216 (T): CA 66.075 66.075 66.598 -0.523 RESID 216 (T): CB 68.086 68.086 68.689 -0.603 RESID 216 (T): H 8.249 8.249 7.994 0.255 RESID 217 (A): N 123.326 123.326 124.516 -1.190 RESID 217 (A): C 179.598 179.598 178.603 0.995 RESID 217 (A): CA 54.428 54.428 54.456 -0.028 RESID 217 (A): CB 18.026 18.026 18.503 -0.478 RESID 217 (A): H 7.888 7.888 8.167 -0.279 RESID 218 (C): N 111.345 111.345 116.193 -4.848 RESID 218 (C): C 175.569 175.569 174.116 1.453 RESID 218 (C): CA 59.945 59.945 57.833 2.112 RESID 218 (C): CB 27.627 27.627 28.318 -0.691 RESID 218 (C): H 7.323 7.323 7.631 -0.308 RESID 219 (Q): N 122.489 122.489 121.743 0.746 RESID 219 (Q): C 176.515 176.515 176.332 0.183 RESID 219 (Q): CA 57.867 57.867 57.052 0.815 RESID 219 (Q): CB 27.685 27.685 28.261 -0.576 RESID 219 (Q): H 7.449 7.449 7.396 0.053 RESID 220 (G): N 109.961 109.961 113.598 -3.637 RESID 220 (G): C 174.537 174.537 174.004 0.533 RESID 220 (G): CA 44.908 44.908 45.323 -0.415 RESID 220 (G): H 8.537 8.537 8.720 -0.183 N HA C CA CB H RESID 3 (V): -0.859 ----- -0.295 -1.963 -2.269 0.008 RESID 4 (Q): 0.363 ----- 1.106 0.006 -1.069 -0.278 RESID 5 (N): 1.589 ----- -0.126 -2.680 -0.951 -0.076 RESID 6 (L): -3.424 ----- 0.781 -0.350 -0.497 -0.581 RESID 7 (Q): -0.379 ----- -0.222 0.187 -0.410 -0.378 RESID 8 (G): 1.409 ----- 0.703 -0.026 ----- 0.196 RESID 9 (Q): 2.957 ----- -0.610 -0.994 -0.801 0.011 RESID 10 (M): -0.731 ----- -0.122 -0.382 -0.482 -0.221 RESID 11 (V): -1.669 ----- 0.590 0.148 -1.822 0.129 RESID 12 (H): -1.393 ----- ----- 0.651 1.172 -0.025 RESID 13 (Q): -0.849 ----- -0.461 -0.630 0.867 -0.266 RESID 14 (A): -2.515 ----- 0.109 -0.586 -1.555 -0.165 RESID 15 (I): -0.867 ----- -1.891 -0.461 -0.612 -0.209 RESID 16 (S): 0.194 ----- -0.064 -1.594 -0.513 -0.084 RESID 17 (P): ----- ----- 0.814 -0.508 -0.706 ----- RESID 18 (R): -0.711 ----- 0.669 -0.678 -0.477 -0.673 RESID 19 (T): 1.332 ----- -0.619 -1.211 -0.652 0.253 RESID 20 (L): -1.631 ----- 0.137 -0.805 -1.543 -0.555 RESID 21 (N): -1.189 ----- -0.318 -0.294 -0.189 0.139 RESID 22 (A): -1.211 ----- ----- -0.692 -0.773 -0.336 RESID 23 (W): ----- ----- -2.293 -2.197 ----- ----- RESID 24 (V): 0.090 ----- 0.164 -0.018 -0.818 0.029 RESID 25 (K): -2.665 ----- -0.200 -0.568 -1.119 0.161 RESID 26 (V): ----- ----- -0.678 -1.213 ----- ----- RESID 27 (V): 1.167 ----- 1.258 -0.727 ----- -0.093 RESID 28 (E): 2.204 ----- -0.826 -0.232 -0.296 0.593 RESID 29 (E): -2.414 ----- -0.272 -0.148 -0.350 -0.052 RESID 30 (K): -4.064 ----- 0.974 0.995 1.581 0.016 RESID 31 (A): 0.157 ----- -2.762 -1.856 -2.015 0.465 RESID 32 (F): -4.122 ----- 0.102 1.653 -1.438 -1.074 RESID 33 (S): -4.221 ----- -0.831 -0.702 -0.635 -0.452 RESID 34 (P): ----- ----- 0.188 0.349 -0.973 ----- RESID 35 (E): -1.556 ----- -1.132 -0.613 -0.326 -0.244 RESID 36 (V): -1.450 ----- -1.001 -1.439 -1.051 0.357 RESID 37 (I): -0.840 ----- 0.426 0.195 -1.451 -0.064 RESID 38 (P): ----- ----- 1.137 -1.230 -1.990 ----- RESID 39 (M): -0.519 ----- -1.003 -2.032 -1.566 -0.455 RESID 40 (F): 0.041 ----- 1.752 -0.176 -1.296 -0.147 RESID 41 (S): -1.590 ----- -0.767 0.903 ----- 0.228 RESID 42 (A): -2.731 ----- 0.266 -0.463 -1.138 0.135 RESID 43 (L): ----- ----- -1.424 -1.206 ----- ----- RESID 44 (S): -2.287 ----- 0.345 0.005 0.214 -0.435 RESID 45 (E): 1.636 ----- 0.502 0.126 -0.916 -0.160 RESID 46 (G): 3.480 ----- 0.522 0.112 ----- 0.736 RESID 47 (A): -4.468 ----- 1.178 0.681 -0.111 -0.056 RESID 48 (T): -6.408 ----- -0.061 -0.788 0.239 0.701 RESID 49 (P): ----- ----- -1.554 0.419 -1.920 ----- RESID 50 (Q): -1.195 ----- 1.140 0.661 0.193 -0.230 RESID 51 (D): -0.076 ----- -0.862 -0.107 0.146 0.178 RESID 52 (L): 0.194 ----- -0.147 -0.393 -2.419 -0.338 RESID 53 (N): 0.949 ----- 0.247 -0.066 -1.343 0.216 RESID 54 (T): 1.682 ----- 0.422 0.049 -1.056 0.309 RESID 55 (M): 0.255 ----- 0.107 1.961 0.179 -0.092 RESID 56 (L): 1.415 ----- -0.569 0.244 -1.183 0.526 RESID 57 (N): -1.815 ----- -0.926 -1.675 -1.185 -0.236 RESID 58 (T): -3.054 ----- -0.782 -1.345 -0.254 -0.317 RESID 59 (V): 4.433 ----- -0.178 2.993 -0.435 -0.259 RESID 60 (G): 2.198 ----- -0.760 -2.306 ----- 0.709 RESID 61 (G): 0.576 ----- -1.464 -1.165 ----- -0.164 RESID 62 (H): -2.945 ----- ----- -0.525 0.254 0.491 RESID 63 (Q): -4.409 ----- 0.903 1.026 -1.072 0.393 RESID 64 (A): 0.357 ----- 1.530 -0.138 -0.977 0.051 RESID 65 (A): 0.341 ----- -0.063 -0.736 -1.185 -0.343 RESID 66 (M): -2.921 ----- 1.243 -1.788 -2.439 -0.226 RESID 67 (Q): 0.569 ----- 0.187 -0.084 -0.939 -0.094 RESID 68 (M): 0.602 ----- 0.715 1.065 -0.157 -0.123 RESID 69 (L): 3.063 ----- -0.464 0.438 -0.522 -0.200 RESID 70 (K): -0.744 ----- 0.284 -0.730 -1.504 -0.043 RESID 71 (E): 1.048 ----- 0.107 -0.367 -1.150 0.192 RESID 72 (T): 0.798 ----- -0.755 0.129 -0.416 0.074 RESID 73 (I): -0.006 ----- -0.904 -0.227 -0.797 -0.445 RESID 74 (N): -1.121 ----- 0.748 -0.485 -0.821 -0.453 RESID 75 (E): 1.391 ----- 0.643 -0.655 -1.267 -0.012 RESID 76 (E): 1.477 ----- 0.910 -0.383 -1.988 -0.033 RESID 77 (A): 2.841 ----- -0.210 -0.579 -1.419 0.362 RESID 78 (A): -1.027 ----- 1.575 -0.513 -1.603 -0.249 RESID 79 (E): 2.317 ----- 0.122 -1.635 -1.387 0.036 RESID 80 (W): -0.434 ----- 1.824 0.888 -0.943 -0.311 RESID 81 (D): 1.839 ----- -0.017 -0.123 -0.896 -0.003 RESID 82 (R): 1.420 ----- 0.021 0.507 -0.497 0.396 RESID 83 (L): -0.338 ----- -0.853 -1.465 -1.033 -0.334 RESID 84 (H): 2.454 ----- ----- -0.216 -2.352 -0.280 RESID 85 (P): ----- ----- 0.128 0.307 -1.323 ----- RESID 86 (V): 0.038 ----- 0.798 -1.391 -0.231 -0.145 RESID 87 (H): 1.990 ----- ----- 0.373 -1.081 0.366 RESID 88 (A): -1.400 ----- -0.285 -0.657 -0.886 0.041 RESID 89 (G): 0.383 ----- -1.782 -0.024 ----- -0.229 RESID 90 (P): ----- ----- 0.634 0.053 -1.203 ----- RESID 91 (I): 0.587 ----- -0.590 0.374 0.219 0.027 RESID 92 (A): 0.228 ----- -1.885 -0.846 -1.493 -0.127 RESID 93 (P): ----- ----- 1.092 -1.012 -1.260 ----- RESID 94 (G): 8.399 ----- 0.462 0.062 ----- 0.502 RESID 95 (Q): 1.310 ----- 0.176 -0.552 -1.983 -0.064 RESID 96 (M): 0.964 ----- 0.575 0.660 -1.532 0.019 RESID 97 (R): -1.403 ----- -0.719 -1.419 -1.543 0.173 RESID 98 (E): -0.203 ----- -0.934 -1.213 -1.015 -0.309 RESID 99 (P): ----- ----- 0.688 0.128 ----- ----- RESID 100 (R): 1.356 ----- 0.035 -2.899 -2.436 1.169 RESID 101 (G): 8.361 ----- 0.006 0.609 ----- 2.386 RESID 102 (S): -0.989 ----- 0.846 -1.344 -1.444 0.612 RESID 103 (D): 0.345 ----- 1.817 -0.659 0.328 -0.069 RESID 104 (I): 7.074 ----- -3.805 1.267 -1.696 -0.064 RESID 105 (A): -5.625 ----- -0.035 -1.585 -1.689 -0.650 RESID 106 (G): -3.718 ----- -1.700 -1.208 ----- -0.477 RESID 107 (T): -2.718 ----- 1.300 -1.563 -0.835 0.243 RESID 108 (T): -8.305 ----- -0.011 -1.294 -0.719 -0.512 RESID 109 (S): -3.651 ----- 0.693 -2.856 0.402 -0.688 RESID 110 (T): -1.360 ----- -0.582 -1.108 0.165 0.557 RESID 111 (L): 3.187 ----- -0.081 -0.906 -1.093 0.023 RESID 112 (Q): -2.461 ----- 0.917 0.056 -1.060 -0.658 RESID 113 (E): 1.498 ----- -1.287 -0.931 -0.784 -0.084 RESID 114 (Q): -1.213 ----- -0.437 0.097 -2.057 -0.271 RESID 115 (I): -1.595 ----- 1.407 0.157 -0.337 -0.106 RESID 116 (G): 3.118 ----- 0.490 -0.057 ----- -0.018 RESID 117 (W): 0.426 ----- 0.677 2.486 -2.809 0.452 RESID 118 (M): -1.129 ----- 0.187 0.454 0.976 0.128 RESID 119 (T): -2.976 ----- -0.762 -0.863 0.394 0.048 RESID 120 (H): 0.894 ----- ----- 0.231 -3.119 -0.612 RESID 121 (N): 0.200 ----- -0.813 -1.279 0.884 -0.057 RESID 123 (P): ----- ----- 1.472 0.445 -0.484 ----- RESID 124 (I): 0.887 ----- 1.468 1.542 -0.676 -0.465 RESID 125 (P): ----- ----- -0.247 0.295 -2.174 ----- RESID 126 (V): -2.298 ----- -0.591 -0.373 -0.622 0.860 RESID 127 (G): -2.386 ----- -1.051 -0.503 ----- -0.956 RESID 128 (E): -0.494 ----- 0.616 -1.288 -1.006 -0.025 RESID 129 (I): 1.188 ----- -1.130 -0.177 -0.495 -0.020 RESID 130 (Y): -2.267 ----- 1.152 -4.036 -1.976 -0.468 RESID 131 (K): -2.637 ----- -0.971 0.176 -1.182 0.100 RESID 132 (R): -1.788 ----- 0.350 0.162 -1.341 -0.361 RESID 133 (W): 3.560 ----- -0.467 -0.976 -0.023 0.328 RESID 134 (I): -0.626 ----- -0.046 -0.835 -0.581 0.445 RESID 135 (I): 1.533 ----- 0.487 0.109 -1.080 0.628 RESID 136 (L): 3.101 ----- 1.359 0.370 -0.936 -0.071 RESID 137 (G): 0.901 ----- -0.605 -0.082 ----- 0.080 RESID 138 (L): 0.277 ----- 0.076 -0.170 -0.339 1.078 RESID 139 (N): 0.344 ----- 0.257 0.262 0.322 0.274 RESID 140 (K): -0.855 ----- -0.146 0.136 -0.772 -0.041 RESID 141 (I): 0.386 ----- 0.361 -0.616 -0.685 -0.129 RESID 142 (V): 0.115 ----- 1.126 -0.651 -0.311 0.271 RESID 143 (R): -1.769 ----- -0.248 -0.731 -1.597 -0.433 RESID 144 (M): 0.441 ----- ----- 1.169 -0.439 -0.073 RESID 150 (I): ----- ----- -1.087 -7.372 ----- ----- RESID 151 (L): 0.374 ----- 1.872 0.526 -1.854 0.066 RESID 152 (D): -0.250 ----- ----- 1.007 -3.941 -0.011 RESID 154 (R): ----- ----- 0.625 -0.348 -1.304 ----- RESID 155 (Q): 1.379 ----- 1.986 -0.526 -3.033 -0.057 RESID 156 (G): 4.352 ----- -1.502 1.574 ----- 1.286 RESID 157 (P): ----- ----- 0.004 0.532 ----- ----- RESID 158 (K): 0.821 ----- 0.046 -1.632 -1.762 0.448 RESID 159 (E): 4.400 ----- -0.206 -0.439 1.737 -0.581 RESID 160 (P): ----- ----- 0.270 -0.206 -0.624 ----- RESID 161 (F): 3.325 ----- -0.118 0.249 -1.330 0.201 RESID 162 (R): -1.823 ----- -0.419 0.138 -0.034 0.448 RESID 163 (D): -1.548 ----- 0.151 -0.208 -1.053 -0.864 RESID 164 (Y): 2.409 ----- -0.870 -2.252 -0.711 -0.156 RESID 165 (V): 1.514 ----- 0.227 -0.631 -0.588 0.322 RESID 166 (D): -0.492 ----- 0.682 -0.125 -0.427 -0.290 RESID 167 (R): -0.321 ----- 0.694 1.076 -0.402 -0.072 RESID 168 (F): 3.066 ----- ----- 0.447 ----- 0.452 RESID 193 (N): ----- ----- 1.124 0.143 -2.016 ----- RESID 194 (A): 2.314 ----- -0.406 -0.734 -1.696 -0.251 RESID 195 (N): 1.832 ----- -2.306 -0.763 -2.458 0.753 RESID 196 (P): ----- ----- 1.202 0.218 -0.586 ----- RESID 197 (D): -0.199 ----- 0.920 0.176 0.169 -0.600 RESID 198 (C): -2.894 ----- 0.424 1.681 -0.818 -0.688 RESID 199 (K): 0.542 ----- -0.248 0.751 -1.079 0.857 RESID 200 (T): 1.169 ----- -0.238 0.635 -0.300 -0.149 RESID 201 (I): 1.464 ----- 0.457 -0.078 -0.565 -0.354 RESID 202 (L): -1.093 ----- 1.730 -0.637 -0.430 -0.080 RESID 203 (K): 0.629 ----- 1.256 0.335 -1.827 -0.071 RESID 204 (A): -0.517 ----- 1.227 1.166 -1.850 -0.307 RESID 205 (L): -1.753 ----- 1.035 1.548 -1.002 0.114 RESID 206 (G): -2.473 ----- -3.194 -0.416 ----- -1.049 RESID 207 (P): ----- ----- 0.626 -0.897 -1.160 ----- RESID 208 (G): 3.274 ----- 1.011 0.435 ----- 0.393 RESID 209 (A): -0.779 ----- 0.521 -0.424 -0.533 -0.659 RESID 210 (T): -0.991 ----- -0.046 -1.299 0.838 0.663 RESID 211 (L): -0.097 ----- 0.110 -1.184 -1.551 0.050 RESID 212 (E): -1.050 ----- 0.600 0.028 -1.024 -0.302 RESID 213 (E): 1.551 ----- 1.039 -0.039 -0.425 0.119 RESID 214 (M): 0.707 ----- -0.899 -0.073 -0.392 0.018 RESID 215 (M): -2.023 ----- 1.573 0.434 -0.283 0.323 RESID 216 (T): 1.641 ----- -0.512 -0.523 -0.603 0.255 RESID 217 (A): -1.190 ----- 0.995 -0.028 -0.478 -0.279 RESID 218 (C): -4.848 ----- 1.453 2.112 -0.691 -0.308 RESID 219 (Q): 0.746 ----- 0.183 0.815 -0.576 0.053 RESID 220 (G): -3.637 ----- 0.533 -0.415 ----- -0.183 DATA CS_STAT_INFO N RMS: 2.411 ppm Count: 168 Average Difference: 0.086 +/- 2.416 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.975 ppm Count: 179 Average Difference: -0.063 +/- 0.976 ppm DATA CS_STAT_INFO CA RMS: 1.151 ppm Count: 188 Average Difference: 0.318 +/- 1.109 ppm DATA CS_STAT_INFO CB RMS: 1.280 ppm Count: 164 Average Difference: 0.918 +/- 0.895 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 168 Average Difference: 0.004 +/- 0.447 ppm ############################################################################ For conformer 45: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 118.265 3.532 RESID 2 (I): C 175.076 175.076 174.366 0.710 RESID 2 (I): CA 60.065 60.065 58.576 1.489 RESID 2 (I): CB 36.922 36.922 39.861 -2.939 RESID 2 (I): H 8.833 8.833 8.088 0.745 RESID 3 (V): N 123.386 123.386 124.079 -0.693 RESID 3 (V): C 173.600 173.600 174.000 -0.400 RESID 3 (V): CA 58.889 58.889 60.272 -1.383 RESID 3 (V): CB 34.329 34.329 36.322 -1.992 RESID 3 (V): H 8.866 8.866 8.970 -0.104 RESID 4 (Q): N 122.509 122.509 122.063 0.446 RESID 4 (Q): C 176.878 176.878 176.151 0.727 RESID 4 (Q): CA 54.598 54.598 54.480 0.117 RESID 4 (Q): CB 29.830 29.830 30.491 -0.661 RESID 4 (Q): H 8.295 8.295 8.490 -0.195 RESID 5 (N): N 124.919 124.919 123.115 1.804 RESID 5 (N): C 177.265 177.265 177.315 -0.050 RESID 5 (N): CA 50.735 50.735 53.449 -2.714 RESID 5 (N): CB 38.044 38.044 38.938 -0.894 RESID 5 (N): H 8.826 8.826 8.922 -0.096 RESID 6 (L): N 119.054 119.054 122.997 -3.943 RESID 6 (L): C 178.117 178.117 177.108 1.009 RESID 6 (L): CA 57.091 57.091 57.444 -0.353 RESID 6 (L): CB 40.486 40.486 41.506 -1.020 RESID 6 (L): H 8.122 8.122 8.664 -0.542 RESID 7 (Q): N 116.418 116.418 117.025 -0.607 RESID 7 (Q): C 176.219 176.219 176.196 0.023 RESID 7 (Q): CA 55.744 55.744 55.648 0.096 RESID 7 (Q): CB 27.704 27.704 28.361 -0.657 RESID 7 (Q): H 7.508 7.508 7.923 -0.415 RESID 8 (G): N 108.195 108.195 106.130 2.065 RESID 8 (G): C 174.173 174.173 173.585 0.588 RESID 8 (G): CA 44.989 44.989 44.959 0.030 RESID 8 (G): H 8.030 8.030 7.693 0.337 RESID 9 (Q): N 120.479 120.479 119.506 0.973 RESID 9 (Q): C 175.131 175.131 175.364 -0.233 RESID 9 (Q): CA 53.889 53.889 55.249 -1.360 RESID 9 (Q): CB 28.735 28.735 29.579 -0.845 RESID 9 (Q): H 7.856 7.856 8.015 -0.159 RESID 10 (M): N 121.290 121.290 124.327 -3.037 RESID 10 (M): C 175.928 175.928 175.691 0.237 RESID 10 (M): CA 53.759 53.759 55.335 -1.576 RESID 10 (M): CB 30.347 30.347 31.660 -1.313 RESID 10 (M): H 8.403 8.403 8.530 -0.127 RESID 11 (V): N 120.364 120.364 121.433 -1.069 RESID 11 (V): C 174.208 174.208 173.748 0.460 RESID 11 (V): CA 59.235 59.235 58.519 0.716 RESID 11 (V): CB 34.606 34.606 36.610 -2.004 RESID 11 (V): H 9.036 9.036 8.757 0.279 RESID 12 (H): N 121.877 121.877 123.504 -1.627 RESID 12 (H): CA 56.827 56.827 56.431 0.396 RESID 12 (H): CB 31.713 31.713 30.673 1.040 RESID 12 (H): H 8.642 8.642 8.697 -0.055 RESID 13 (Q): N 126.102 126.102 126.746 -0.644 RESID 13 (Q): C 173.703 173.703 174.361 -0.658 RESID 13 (Q): CA 53.626 53.626 54.347 -0.721 RESID 13 (Q): CB 31.524 31.524 30.863 0.661 RESID 13 (Q): H 7.905 7.905 7.967 -0.062 RESID 14 (A): N 125.798 125.798 126.268 -0.470 RESID 14 (A): C 178.115 178.115 177.863 0.252 RESID 14 (A): CA 51.739 51.739 52.261 -0.522 RESID 14 (A): CB 18.009 18.009 19.608 -1.599 RESID 14 (A): H 8.248 8.248 8.403 -0.155 RESID 15 (I): N 121.853 121.853 122.446 -0.593 RESID 15 (I): C 174.670 174.670 176.806 -2.136 RESID 15 (I): CA 61.604 61.604 61.089 0.515 RESID 15 (I): CB 37.613 37.613 37.357 0.256 RESID 15 (I): H 8.207 8.207 8.522 -0.315 RESID 16 (S): N 123.681 123.681 123.457 0.224 RESID 16 (S): C 174.298 174.298 174.193 0.105 RESID 16 (S): CA 55.823 55.823 57.384 -1.561 RESID 16 (S): CB 63.057 63.057 63.658 -0.601 RESID 16 (S): H 8.391 8.391 8.440 -0.049 RESID 17 (P): C 178.827 178.827 178.356 0.471 RESID 17 (P): CA 65.038 65.038 65.452 -0.414 RESID 17 (P): CB 31.142 31.142 31.878 -0.736 RESID 18 (R): N 116.467 116.467 117.284 -0.817 RESID 18 (R): C 179.351 179.351 178.625 0.726 RESID 18 (R): CA 58.853 58.853 59.871 -1.018 RESID 18 (R): CB 28.926 28.926 29.913 -0.987 RESID 18 (R): H 7.914 7.914 8.638 -0.724 RESID 19 (T): N 119.838 119.838 118.513 1.325 RESID 19 (T): C 175.796 175.796 176.462 -0.666 RESID 19 (T): CA 65.919 65.919 66.582 -0.662 RESID 19 (T): CB 67.762 67.762 68.624 -0.862 RESID 19 (T): H 7.620 7.620 7.344 0.276 RESID 20 (L): N 121.383 121.383 122.844 -1.461 RESID 20 (L): C 178.591 178.591 178.414 0.177 RESID 20 (L): CA 57.802 57.802 58.289 -0.487 RESID 20 (L): CB 40.426 40.426 41.875 -1.449 RESID 20 (L): H 7.963 7.963 8.491 -0.528 RESID 21 (N): N 116.284 116.284 117.628 -1.344 RESID 21 (N): C 177.526 177.526 177.654 -0.128 RESID 21 (N): CA 55.679 55.679 55.931 -0.252 RESID 21 (N): CB 37.657 37.657 38.152 -0.495 RESID 21 (N): H 8.518 8.518 8.344 0.174 RESID 22 (A): N 122.464 122.464 123.409 -0.945 RESID 22 (A): CA 54.486 54.486 55.196 -0.710 RESID 22 (A): CB 17.409 17.409 18.143 -0.734 RESID 22 (A): H 7.686 7.686 7.952 -0.266 RESID 23 (W): C 175.906 175.906 178.093 -2.187 RESID 23 (W): CA 58.118 58.118 59.998 -1.880 RESID 24 (V): N 118.364 118.364 119.481 -1.117 RESID 24 (V): C 178.306 178.306 177.472 0.834 RESID 24 (V): CA 66.121 66.121 65.793 0.328 RESID 24 (V): CB 30.675 30.675 31.802 -1.127 RESID 24 (V): H 8.211 8.211 8.205 0.006 RESID 25 (K): N 118.058 118.058 120.512 -2.454 RESID 25 (K): C 178.704 178.704 178.512 0.192 RESID 25 (K): CA 58.386 58.386 58.322 0.064 RESID 25 (K): CB 30.792 30.792 31.769 -0.977 RESID 25 (K): H 7.664 7.664 7.539 0.125 RESID 26 (V): C 177.469 177.469 177.947 -0.478 RESID 26 (V): CA 65.601 65.601 66.849 -1.248 RESID 27 (V): N 120.450 120.450 119.085 1.365 RESID 27 (V): C 179.017 179.017 177.769 1.248 RESID 27 (V): CA 65.332 65.332 66.261 -0.929 RESID 27 (V): H 7.267 7.267 7.355 -0.088 RESID 28 (E): N 120.013 120.013 119.087 0.926 RESID 28 (E): C 178.548 178.548 179.224 -0.676 RESID 28 (E): CA 58.829 58.829 59.287 -0.458 RESID 28 (E): CB 28.996 28.996 29.600 -0.604 RESID 28 (E): H 8.152 8.152 7.560 0.592 RESID 29 (E): N 116.341 116.341 117.785 -1.444 RESID 29 (E): C 178.425 178.425 178.629 -0.204 RESID 29 (E): CA 58.074 58.074 57.749 0.325 RESID 29 (E): CB 29.963 29.963 30.276 -0.313 RESID 29 (E): H 8.016 8.016 8.062 -0.046 RESID 30 (K): N 115.917 115.917 119.519 -3.602 RESID 30 (K): C 176.723 176.723 175.725 0.998 RESID 30 (K): CA 54.979 54.979 54.087 0.892 RESID 30 (K): CB 31.428 31.428 30.146 1.282 RESID 30 (K): H 8.305 8.305 8.332 -0.027 RESID 31 (A): N 123.568 123.568 123.464 0.104 RESID 31 (A): C 174.002 174.002 176.799 -2.797 RESID 31 (A): CA 52.659 52.659 54.511 -1.852 RESID 31 (A): CB 16.561 16.561 18.533 -1.972 RESID 31 (A): H 7.776 7.776 7.323 0.453 RESID 32 (F): N 113.734 113.734 116.432 -2.698 RESID 32 (F): C 174.655 174.655 174.685 -0.030 RESID 32 (F): CA 57.609 57.609 56.160 1.449 RESID 32 (F): CB 36.684 36.684 38.299 -1.615 RESID 32 (F): H 7.165 7.165 8.202 -1.037 RESID 33 (S): N 114.771 114.771 118.063 -3.292 RESID 33 (S): C 173.330 173.330 174.648 -1.318 RESID 33 (S): CA 56.575 56.575 55.757 0.818 RESID 33 (S): CB 62.710 62.710 64.033 -1.323 RESID 33 (S): H 7.103 7.103 7.552 -0.449 RESID 34 (P): C 178.587 178.587 178.048 0.539 RESID 34 (P): CA 65.758 65.758 65.190 0.568 RESID 34 (P): CB 30.853 30.853 31.703 -0.849 RESID 35 (E): N 116.146 116.146 117.721 -1.575 RESID 35 (E): C 177.344 177.344 178.671 -1.327 RESID 35 (E): CA 58.325 58.325 58.728 -0.403 RESID 35 (E): CB 28.896 28.896 28.964 -0.068 RESID 35 (E): H 8.524 8.524 7.831 0.693 RESID 36 (V): N 117.234 117.234 119.917 -2.683 RESID 36 (V): C 176.812 176.812 177.735 -0.923 RESID 36 (V): CA 64.662 64.662 66.113 -1.451 RESID 36 (V): CB 30.815 30.815 31.703 -0.888 RESID 36 (V): H 8.182 8.182 7.963 0.219 RESID 37 (I): N 119.576 119.576 120.445 -0.869 RESID 37 (I): C 175.364 175.364 174.961 0.403 RESID 37 (I): CA 67.294 67.294 67.112 0.182 RESID 37 (I): CB 34.073 34.073 35.547 -1.474 RESID 37 (I): H 7.438 7.438 7.526 -0.088 RESID 38 (P): C 180.208 180.208 178.920 1.288 RESID 38 (P): CA 64.949 64.949 66.020 -1.071 RESID 38 (P): CB 29.647 29.647 31.383 -1.736 RESID 39 (M): N 116.366 116.366 116.962 -0.596 RESID 39 (M): C 177.328 177.328 178.522 -1.194 RESID 39 (M): CA 57.774 57.774 57.627 0.147 RESID 39 (M): CB 31.107 31.107 31.811 -0.705 RESID 39 (M): H 7.018 7.018 7.574 -0.556 RESID 40 (F): N 120.980 120.980 121.177 -0.197 RESID 40 (F): C 178.739 178.739 177.605 1.134 RESID 40 (F): CA 61.458 61.458 61.438 0.020 RESID 40 (F): CB 37.615 37.615 38.776 -1.161 RESID 40 (F): H 8.748 8.748 9.025 -0.277 RESID 41 (S): N 114.837 114.837 114.955 -0.118 RESID 41 (S): C 175.784 175.784 176.203 -0.419 RESID 41 (S): CA 61.979 61.979 61.398 0.581 RESID 41 (S): H 8.327 8.327 8.081 0.246 RESID 42 (A): N 122.409 122.409 123.708 -1.299 RESID 42 (A): C 180.423 180.423 180.387 0.036 RESID 42 (A): CA 54.191 54.191 54.673 -0.482 RESID 42 (A): CB 17.418 17.418 18.699 -1.281 RESID 42 (A): H 7.703 7.703 7.500 0.203 RESID 43 (L): C 176.663 176.663 178.214 -1.551 RESID 43 (L): CA 55.701 55.701 56.855 -1.154 RESID 44 (S): N 109.630 109.630 112.164 -2.534 RESID 44 (S): C 174.789 174.789 173.362 1.427 RESID 44 (S): CA 57.060 57.060 57.274 -0.214 RESID 44 (S): CB 62.801 62.801 62.274 0.527 RESID 44 (S): H 7.083 7.083 7.512 -0.429 RESID 45 (E): N 125.573 125.573 122.633 2.940 RESID 45 (E): C 178.209 178.209 177.776 0.433 RESID 45 (E): CA 57.828 57.828 57.708 0.120 RESID 45 (E): CB 28.286 28.286 29.602 -1.316 RESID 45 (E): H 7.005 7.005 7.155 -0.150 RESID 46 (G): N 115.883 115.883 112.247 3.636 RESID 46 (G): C 174.335 174.335 173.729 0.606 RESID 46 (G): CA 45.438 45.438 45.252 0.186 RESID 46 (G): H 9.218 9.218 8.560 0.658 RESID 47 (A): N 120.289 120.289 124.801 -4.512 RESID 47 (A): C 178.457 178.457 177.210 1.247 RESID 47 (A): CA 52.699 52.699 52.047 0.652 RESID 47 (A): CB 19.300 19.300 19.449 -0.149 RESID 47 (A): H 7.425 7.425 7.485 -0.060 RESID 48 (T): N 109.456 109.456 116.019 -6.563 RESID 48 (T): C 174.625 174.625 174.758 -0.133 RESID 48 (T): CA 59.497 59.497 60.237 -0.740 RESID 48 (T): CB 68.913 68.913 68.501 0.412 RESID 48 (T): H 8.714 8.714 8.045 0.669 RESID 49 (P): C 176.943 176.943 178.463 -1.520 RESID 49 (P): CA 66.751 66.751 66.329 0.422 RESID 49 (P): CB 29.736 29.736 31.677 -1.941 RESID 50 (Q): N 116.430 116.430 117.404 -0.974 RESID 50 (Q): C 178.919 178.919 177.814 1.105 RESID 50 (Q): CA 59.693 59.693 59.033 0.660 RESID 50 (Q): CB 28.084 28.084 27.974 0.110 RESID 50 (Q): H 8.343 8.343 8.375 -0.032 RESID 51 (D): N 120.777 120.777 120.630 0.147 RESID 51 (D): C 178.224 178.224 179.084 -0.860 RESID 51 (D): CA 57.243 57.243 57.365 -0.122 RESID 51 (D): CB 40.659 40.659 40.534 0.125 RESID 51 (D): H 7.911 7.911 7.713 0.198 RESID 52 (L): N 120.348 120.348 119.034 1.314 RESID 52 (L): C 178.982 178.982 178.809 0.173 RESID 52 (L): CA 57.719 57.719 58.220 -0.501 RESID 52 (L): CB 39.370 39.370 41.808 -2.438 RESID 52 (L): H 8.047 8.047 8.366 -0.319 RESID 53 (N): N 118.184 118.184 117.340 0.844 RESID 53 (N): C 178.149 178.149 177.482 0.667 RESID 53 (N): CA 56.040 56.040 55.866 0.174 RESID 53 (N): CB 36.716 36.716 37.340 -0.624 RESID 53 (N): H 8.598 8.598 8.452 0.146 RESID 54 (T): N 120.221 120.221 118.421 1.800 RESID 54 (T): C 177.093 177.093 176.797 0.296 RESID 54 (T): CA 66.747 66.747 66.821 -0.074 RESID 54 (T): CB 67.605 67.605 68.632 -1.027 RESID 54 (T): H 8.376 8.376 8.009 0.367 RESID 55 (M): N 120.351 120.351 119.504 0.847 RESID 55 (M): C 179.471 179.471 178.652 0.819 RESID 55 (M): CA 59.922 59.922 57.200 2.722 RESID 55 (M): CB 32.091 32.091 31.523 0.568 RESID 55 (M): H 7.899 7.899 8.000 -0.101 RESID 56 (L): N 121.056 121.056 120.238 0.818 RESID 56 (L): C 178.977 178.977 179.574 -0.597 RESID 56 (L): CA 57.792 57.792 57.778 0.014 RESID 56 (L): CB 40.223 40.223 41.300 -1.077 RESID 56 (L): H 8.531 8.531 8.056 0.475 RESID 57 (N): N 116.462 116.462 118.241 -1.779 RESID 57 (N): C 177.102 177.102 178.112 -1.010 RESID 57 (N): CA 54.773 54.773 56.428 -1.655 RESID 57 (N): CB 37.592 37.592 38.597 -1.005 RESID 57 (N): H 8.376 8.376 8.604 -0.228 RESID 58 (T): N 111.759 111.759 115.943 -4.184 RESID 58 (T): C 174.958 174.958 175.526 -0.568 RESID 58 (T): CA 63.640 63.640 65.418 -1.778 RESID 58 (T): CB 69.069 69.069 69.421 -0.352 RESID 58 (T): H 7.485 7.485 7.778 -0.293 RESID 59 (V): N 120.111 120.111 116.105 4.006 RESID 59 (V): C 175.994 175.994 176.114 -0.120 RESID 59 (V): CA 62.564 62.564 59.732 2.832 RESID 59 (V): CB 30.523 30.523 30.762 -0.239 RESID 59 (V): H 7.304 7.304 7.544 -0.240 RESID 60 (G): N 113.268 113.268 111.071 2.197 RESID 60 (G): C 174.472 174.472 175.215 -0.743 RESID 60 (G): CA 44.892 44.892 47.149 -2.257 RESID 60 (G): H 8.192 8.192 7.455 0.737 RESID 61 (G): N 108.982 108.982 107.900 1.082 RESID 61 (G): C 173.931 173.931 175.307 -1.376 RESID 61 (G): CA 44.891 44.891 45.840 -0.949 RESID 61 (G): H 8.208 8.208 8.244 -0.036 RESID 62 (H): N 119.366 119.366 122.214 -2.848 RESID 62 (H): CA 55.375 55.375 55.696 -0.321 RESID 62 (H): CB 28.338 28.338 27.802 0.536 RESID 62 (H): H 8.250 8.250 7.602 0.648 RESID 63 (Q): N 120.109 120.109 124.224 -4.115 RESID 63 (Q): C 178.616 178.616 177.505 1.111 RESID 63 (Q): CA 60.120 60.120 59.676 0.444 RESID 63 (Q): CB 27.520 27.520 28.875 -1.355 RESID 63 (Q): H 8.314 8.314 7.915 0.399 RESID 64 (A): N 122.074 122.074 122.008 0.066 RESID 64 (A): C 180.645 180.645 178.886 1.759 RESID 64 (A): CA 54.781 54.781 54.774 0.007 RESID 64 (A): CB 16.830 16.830 17.987 -1.157 RESID 64 (A): H 8.641 8.641 8.424 0.217 RESID 65 (A): N 122.037 122.037 120.623 1.414 RESID 65 (A): C 179.165 179.165 178.942 0.223 RESID 65 (A): CA 54.300 54.300 54.668 -0.368 RESID 65 (A): CB 17.403 17.403 18.290 -0.887 RESID 65 (A): H 7.947 7.947 7.845 0.102 RESID 66 (M): N 115.905 115.905 119.066 -3.161 RESID 66 (M): C 179.427 179.427 178.097 1.330 RESID 66 (M): CA 56.210 56.210 58.141 -1.931 RESID 66 (M): CB 29.680 29.680 31.898 -2.218 RESID 66 (M): H 8.328 8.328 8.455 -0.127 RESID 67 (Q): N 120.620 120.620 119.334 1.286 RESID 67 (Q): C 178.381 178.381 178.331 0.050 RESID 67 (Q): CA 58.494 58.494 59.185 -0.691 RESID 67 (Q): CB 26.902 26.902 28.615 -1.713 RESID 67 (Q): H 8.177 8.177 8.153 0.024 RESID 68 (M): N 119.708 119.708 118.716 0.992 RESID 68 (M): C 179.669 179.669 178.916 0.753 RESID 68 (M): CA 58.422 58.422 59.411 -0.989 RESID 68 (M): CB 31.717 31.717 32.690 -0.973 RESID 68 (M): H 7.565 7.565 7.692 -0.127 RESID 69 (L): N 123.233 123.233 119.832 3.401 RESID 69 (L): C 178.454 178.454 178.789 -0.335 RESID 69 (L): CA 58.509 58.509 57.968 0.541 RESID 69 (L): CB 40.712 40.712 41.238 -0.526 RESID 69 (L): H 8.292 8.292 8.387 -0.095 RESID 70 (K): N 119.545 119.545 120.411 -0.866 RESID 70 (K): C 178.891 178.891 178.705 0.186 RESID 70 (K): CA 59.369 59.369 60.342 -0.973 RESID 70 (K): CB 30.800 30.800 32.313 -1.513 RESID 70 (K): H 8.309 8.309 8.383 -0.074 RESID 71 (E): N 119.052 119.052 118.040 1.012 RESID 71 (E): C 179.463 179.463 179.530 -0.067 RESID 71 (E): CA 59.085 59.085 59.292 -0.207 RESID 71 (E): CB 28.395 28.395 29.573 -1.178 RESID 71 (E): H 8.167 8.167 7.951 0.216 RESID 72 (T): N 117.959 117.959 116.711 1.248 RESID 72 (T): C 175.916 175.916 176.351 -0.435 RESID 72 (T): CA 66.929 66.929 67.230 -0.301 RESID 72 (T): CB 68.245 68.245 68.717 -0.472 RESID 72 (T): H 7.798 7.798 7.707 0.091 RESID 73 (I): N 122.304 122.304 121.937 0.367 RESID 73 (I): C 176.862 176.862 177.563 -0.701 RESID 73 (I): CA 65.578 65.578 65.741 -0.163 RESID 73 (I): CB 37.005 37.005 37.783 -0.778 RESID 73 (I): H 8.264 8.264 8.678 -0.414 RESID 74 (N): N 116.969 116.969 118.687 -1.718 RESID 74 (N): C 178.642 178.642 177.187 1.455 RESID 74 (N): CA 55.608 55.608 56.831 -1.223 RESID 74 (N): CB 36.993 36.993 38.132 -1.139 RESID 74 (N): H 8.168 8.168 8.641 -0.473 RESID 75 (E): N 122.119 122.119 121.157 0.962 RESID 75 (E): C 179.549 179.549 178.801 0.748 RESID 75 (E): CA 58.922 58.922 59.033 -0.111 RESID 75 (E): CB 28.408 28.408 29.355 -0.947 RESID 75 (E): H 7.917 7.917 7.903 0.014 RESID 76 (E): N 120.864 120.864 118.886 1.978 RESID 76 (E): C 179.419 179.419 178.522 0.897 RESID 76 (E): CA 57.666 57.666 58.367 -0.701 RESID 76 (E): CB 26.090 26.090 28.344 -2.254 RESID 76 (E): H 8.093 8.093 8.159 -0.065 RESID 77 (A): N 124.313 124.313 121.314 2.999 RESID 77 (A): C 178.886 178.886 179.571 -0.685 RESID 77 (A): CA 54.409 54.409 54.853 -0.444 RESID 77 (A): CB 16.646 16.646 17.969 -1.323 RESID 77 (A): H 8.252 8.252 7.948 0.304 RESID 78 (A): N 119.677 119.677 120.572 -0.895 RESID 78 (A): C 181.363 181.363 179.721 1.642 RESID 78 (A): CA 54.216 54.216 54.922 -0.706 RESID 78 (A): CB 16.780 16.780 18.237 -1.457 RESID 78 (A): H 7.448 7.448 7.719 -0.271 RESID 79 (E): N 121.439 121.439 119.802 1.637 RESID 79 (E): C 178.435 178.435 178.087 0.348 RESID 79 (E): CA 58.108 58.108 58.532 -0.424 RESID 79 (E): CB 28.086 28.086 29.415 -1.329 RESID 79 (E): H 7.703 7.703 7.655 0.048 RESID 80 (W): N 121.542 121.542 121.362 0.180 RESID 80 (W): C 179.638 179.638 178.172 1.466 RESID 80 (W): CA 61.332 61.332 60.541 0.791 RESID 80 (W): CB 28.839 28.839 29.608 -0.769 RESID 80 (W): H 8.403 8.403 8.608 -0.205 RESID 81 (D): N 120.032 120.032 119.039 0.993 RESID 81 (D): C 178.560 178.560 178.156 0.404 RESID 81 (D): CA 57.136 57.136 57.213 -0.077 RESID 81 (D): CB 38.998 38.998 40.882 -1.884 RESID 81 (D): H 8.160 8.160 8.154 0.006 RESID 82 (R): N 121.010 121.010 118.970 2.040 RESID 82 (R): C 178.218 178.218 178.166 0.052 RESID 82 (R): CA 58.773 58.773 58.256 0.517 RESID 82 (R): CB 29.634 29.634 30.072 -0.438 RESID 82 (R): H 7.773 7.773 7.401 0.372 RESID 83 (L): N 117.073 117.073 115.070 2.003 RESID 83 (L): C 176.303 176.303 176.582 -0.279 RESID 83 (L): CA 54.728 54.728 56.169 -1.441 RESID 83 (L): CB 41.595 41.595 42.341 -0.746 RESID 83 (L): H 7.524 7.524 7.719 -0.195 RESID 84 (H): N 117.332 117.332 115.570 1.762 RESID 84 (H): CA 52.667 52.667 53.098 -0.431 RESID 84 (H): CB 26.492 26.492 28.739 -2.247 RESID 84 (H): H 7.605 7.605 7.850 -0.245 RESID 85 (P): C 177.121 177.121 176.417 0.704 RESID 85 (P): CA 62.693 62.693 62.347 0.346 RESID 85 (P): CB 30.970 30.970 32.388 -1.418 RESID 86 (V): N 121.026 121.026 121.680 -0.654 RESID 86 (V): C 176.285 176.285 174.809 1.476 RESID 86 (V): CA 61.702 61.702 62.889 -1.187 RESID 86 (V): CB 31.980 31.980 32.348 -0.368 RESID 86 (V): H 8.128 8.128 8.273 -0.145 RESID 87 (H): N 125.331 125.331 126.552 -1.221 RESID 87 (H): CA 55.413 55.413 55.520 -0.107 RESID 87 (H): CB 29.192 29.192 30.741 -1.549 RESID 87 (H): H 8.764 8.764 8.585 0.179 RESID 88 (A): N 127.669 127.669 127.892 -0.223 RESID 88 (A): C 177.486 177.486 177.635 -0.149 RESID 88 (A): CA 51.838 51.838 52.704 -0.866 RESID 88 (A): CB 18.382 18.382 19.132 -0.750 RESID 88 (A): H 8.390 8.390 8.629 -0.239 RESID 89 (G): N 109.329 109.329 108.856 0.473 RESID 89 (G): C 171.236 171.236 172.867 -1.631 RESID 89 (G): CA 43.948 43.948 44.137 -0.189 RESID 89 (G): H 7.941 7.941 8.220 -0.279 RESID 90 (P): C 176.958 176.958 176.221 0.737 RESID 90 (P): CA 62.511 62.511 63.018 -0.507 RESID 90 (P): CB 31.228 31.228 32.619 -1.391 RESID 91 (I): N 122.182 122.182 116.798 5.384 RESID 91 (I): C 175.783 175.783 175.849 -0.066 RESID 91 (I): CA 59.715 59.715 60.023 -0.308 RESID 91 (I): CB 37.690 37.690 38.933 -1.243 RESID 91 (I): H 8.241 8.241 7.958 0.283 RESID 92 (A): N 130.752 130.752 129.686 1.066 RESID 92 (A): C 175.049 175.049 177.124 -2.075 RESID 92 (A): CA 50.053 50.053 50.905 -0.852 RESID 92 (A): CB 17.025 17.025 18.294 -1.268 RESID 92 (A): H 8.263 8.263 8.856 -0.593 RESID 93 (P): C 178.175 178.175 177.239 0.936 RESID 93 (P): CA 63.531 63.531 64.589 -1.058 RESID 93 (P): CB 30.598 30.598 31.828 -1.230 RESID 94 (G): N 112.274 112.274 103.940 8.334 RESID 94 (G): C 174.269 174.269 173.943 0.326 RESID 94 (G): CA 44.950 44.950 45.046 -0.096 RESID 94 (G): H 8.613 8.613 8.475 0.138 RESID 95 (Q): N 120.049 120.049 119.198 0.851 RESID 95 (Q): C 175.195 175.195 174.882 0.313 RESID 95 (Q): CA 54.181 54.181 54.860 -0.679 RESID 95 (Q): CB 28.964 28.964 31.938 -2.974 RESID 95 (Q): H 7.788 7.788 7.948 -0.160 RESID 96 (M): N 121.542 121.542 120.913 0.629 RESID 96 (M): C 176.075 176.075 175.348 0.727 RESID 96 (M): CA 54.302 54.302 54.770 -0.468 RESID 96 (M): CB 33.487 33.487 34.995 -1.508 RESID 96 (M): H 8.414 8.414 8.494 -0.080 RESID 97 (R): N 123.895 123.895 126.361 -2.466 RESID 97 (R): C 174.886 174.886 175.941 -1.055 RESID 97 (R): CA 54.851 54.851 56.410 -1.559 RESID 97 (R): CB 29.102 29.102 31.271 -2.169 RESID 97 (R): H 8.668 8.668 8.617 0.051 RESID 98 (E): N 123.454 123.454 124.875 -1.421 RESID 98 (E): C 174.698 174.698 175.229 -0.531 RESID 98 (E): CA 53.934 53.934 54.841 -0.907 RESID 98 (E): CB 28.870 28.870 29.790 -0.920 RESID 98 (E): H 8.640 8.640 8.736 -0.096 RESID 99 (P): C 177.310 177.310 176.439 0.871 RESID 99 (P): CA 62.255 62.255 62.064 0.191 RESID 100 (R): N 122.249 122.249 120.879 1.370 RESID 100 (R): C 178.541 178.541 178.534 0.007 RESID 100 (R): CA 52.791 52.791 54.646 -1.855 RESID 100 (R): CB 29.651 29.651 31.797 -2.146 RESID 100 (R): H 9.705 9.705 8.452 1.253 RESID 101 (G): N 117.171 117.171 108.851 8.320 RESID 101 (G): C 176.082 176.082 175.985 0.097 RESID 101 (G): CA 47.978 47.978 47.544 0.434 RESID 101 (G): H 11.576 11.576 9.235 2.341 RESID 102 (S): N 115.107 115.107 115.998 -0.891 RESID 102 (S): C 176.928 176.928 176.069 0.859 RESID 102 (S): CA 60.505 60.505 61.365 -0.860 RESID 102 (S): CB 61.273 61.273 62.418 -1.145 RESID 102 (S): H 9.200 9.200 8.470 0.730 RESID 103 (D): N 123.327 123.327 123.315 0.012 RESID 103 (D): C 179.792 179.792 178.013 1.779 RESID 103 (D): CA 56.436 56.436 57.096 -0.660 RESID 103 (D): CB 40.660 40.660 40.450 0.210 RESID 103 (D): H 7.313 7.313 7.410 -0.097 RESID 104 (I): N 126.089 126.089 119.016 7.073 RESID 104 (I): C 172.708 172.708 176.521 -3.813 RESID 104 (I): CA 65.268 65.268 64.018 1.250 RESID 104 (I): CB 35.733 35.733 37.447 -1.714 RESID 104 (I): H 7.376 7.376 7.454 -0.078 RESID 105 (A): N 112.574 112.574 118.405 -5.831 RESID 105 (A): C 177.245 177.245 176.978 0.267 RESID 105 (A): CA 50.158 50.158 51.581 -1.423 RESID 105 (A): CB 17.583 17.583 19.269 -1.686 RESID 105 (A): H 6.905 6.905 7.578 -0.673 RESID 106 (G): N 102.545 102.545 105.717 -3.172 RESID 106 (G): C 173.806 173.806 175.521 -1.715 RESID 106 (G): CA 44.935 44.935 46.108 -1.173 RESID 106 (G): H 6.901 6.901 7.354 -0.453 RESID 107 (T): N 113.545 113.545 115.694 -2.149 RESID 107 (T): C 176.994 176.994 175.579 1.415 RESID 107 (T): CA 63.491 63.491 65.130 -1.639 RESID 107 (T): CB 68.163 68.163 68.852 -0.689 RESID 107 (T): H 8.167 8.167 7.879 0.288 RESID 108 (T): N 106.587 106.587 114.592 -8.005 RESID 108 (T): C 173.286 173.286 173.464 -0.178 RESID 108 (T): CA 60.644 60.644 61.830 -1.185 RESID 108 (T): CB 68.841 68.841 69.588 -0.747 RESID 108 (T): H 7.078 7.078 7.630 -0.552 RESID 109 (S): N 112.545 112.545 116.912 -4.367 RESID 109 (S): C 174.072 174.072 173.219 0.853 RESID 109 (S): CA 53.759 53.759 57.033 -3.274 RESID 109 (S): CB 65.925 65.925 64.911 1.014 RESID 109 (S): H 7.063 7.063 7.925 -0.862 RESID 110 (T): N 113.000 113.000 114.115 -1.115 RESID 110 (T): C 175.876 175.876 175.626 0.250 RESID 110 (T): CA 59.109 59.109 60.559 -1.450 RESID 110 (T): CB 70.769 70.769 69.981 0.788 RESID 110 (T): H 8.787 8.787 8.150 0.637 RESID 111 (L): N 122.955 122.955 123.430 -0.475 RESID 111 (L): C 178.190 178.190 178.429 -0.239 RESID 111 (L): CA 57.509 57.509 58.679 -1.170 RESID 111 (L): CB 39.984 39.984 41.343 -1.359 RESID 111 (L): H 8.744 8.744 8.466 0.278 RESID 112 (Q): N 116.038 116.038 118.663 -2.625 RESID 112 (Q): C 179.694 179.694 178.016 1.678 RESID 112 (Q): CA 59.104 59.104 59.083 0.021 RESID 112 (Q): CB 26.831 26.831 27.829 -0.998 RESID 112 (Q): H 8.087 8.087 8.727 -0.640 RESID 113 (E): N 121.141 121.141 119.515 1.626 RESID 113 (E): C 177.739 177.739 178.881 -1.142 RESID 113 (E): CA 58.363 58.363 58.965 -0.602 RESID 113 (E): CB 28.268 28.268 29.024 -0.756 RESID 113 (E): H 7.597 7.597 7.592 0.005 RESID 114 (Q): N 118.191 118.191 119.321 -1.130 RESID 114 (Q): C 178.242 178.242 178.672 -0.430 RESID 114 (Q): CA 59.584 59.584 59.410 0.174 RESID 114 (Q): CB 26.944 26.944 28.992 -2.048 RESID 114 (Q): H 7.939 7.939 8.073 -0.134 RESID 115 (I): N 118.450 118.450 120.053 -1.603 RESID 115 (I): C 179.560 179.560 178.150 1.410 RESID 115 (I): CA 65.128 65.128 64.998 0.130 RESID 115 (I): CB 37.374 37.374 37.750 -0.376 RESID 115 (I): H 8.568 8.568 8.652 -0.084 RESID 116 (G): N 111.333 111.333 108.294 3.039 RESID 116 (G): C 176.068 176.068 175.662 0.406 RESID 116 (G): CA 46.753 46.753 47.131 -0.378 RESID 116 (G): H 8.096 8.096 8.274 -0.178 RESID 117 (W): N 121.898 121.898 122.449 -0.551 RESID 117 (W): C 178.922 178.922 178.980 -0.058 RESID 117 (W): CA 61.621 61.621 59.160 2.461 RESID 117 (W): CB 26.857 26.857 29.119 -2.262 RESID 117 (W): H 8.209 8.209 7.845 0.364 RESID 118 (M): N 116.542 116.542 117.582 -1.040 RESID 118 (M): C 177.388 177.388 177.193 0.195 RESID 118 (M): CA 59.236 59.236 58.802 0.434 RESID 118 (M): CB 33.926 33.926 33.085 0.841 RESID 118 (M): H 8.444 8.444 8.272 0.172 RESID 119 (T): N 105.059 105.059 107.951 -2.892 RESID 119 (T): C 173.698 173.698 175.155 -1.457 RESID 119 (T): CA 60.733 60.733 61.581 -0.848 RESID 119 (T): CB 69.513 69.513 69.407 0.106 RESID 119 (T): H 7.846 7.846 7.844 0.002 RESID 120 (H): N 123.771 123.771 123.177 0.594 RESID 120 (H): CA 56.833 56.833 57.150 -0.317 RESID 120 (H): CB 28.064 28.064 30.776 -2.712 RESID 120 (H): H 7.164 7.164 7.783 -0.619 RESID 121 (N): N 119.903 119.903 118.916 0.987 RESID 121 (N): C 172.676 172.676 173.899 -1.223 RESID 121 (N): CA 48.856 48.856 50.714 -1.858 RESID 121 (N): CB 39.097 39.097 38.261 0.836 RESID 121 (N): H 7.343 7.343 8.407 -1.064 RESID 123 (P): C 177.534 177.534 176.284 1.250 RESID 123 (P): CA 63.741 63.741 62.810 0.931 RESID 123 (P): CB 31.775 31.775 32.176 -0.401 RESID 124 (I): N 122.849 122.849 122.115 0.734 RESID 124 (I): C 176.283 176.283 174.760 1.523 RESID 124 (I): CA 58.730 58.730 57.223 1.507 RESID 124 (I): CB 37.233 37.233 38.032 -0.799 RESID 124 (I): H 8.169 8.169 8.593 -0.424 RESID 125 (P): C 176.868 176.868 177.069 -0.201 RESID 125 (P): CA 62.385 62.385 62.000 0.385 RESID 125 (P): CB 27.782 27.782 29.837 -2.055 RESID 126 (V): N 116.294 116.294 119.029 -2.735 RESID 126 (V): C 176.590 176.590 177.224 -0.634 RESID 126 (V): CA 65.363 65.363 65.598 -0.235 RESID 126 (V): CB 29.835 29.835 30.686 -0.851 RESID 126 (V): H 8.970 8.970 8.041 0.929 RESID 127 (G): N 106.447 106.447 108.272 -1.825 RESID 127 (G): C 174.703 174.703 175.626 -0.923 RESID 127 (G): CA 46.749 46.749 47.239 -0.490 RESID 127 (G): H 7.652 7.652 8.352 -0.700 RESID 128 (E): N 121.623 121.623 122.043 -0.420 RESID 128 (E): C 179.564 179.564 178.781 0.783 RESID 128 (E): CA 57.803 57.803 58.965 -1.162 RESID 128 (E): CB 28.431 28.431 29.474 -1.044 RESID 128 (E): H 7.487 7.487 7.567 -0.080 RESID 129 (I): N 121.512 121.512 120.075 1.437 RESID 129 (I): C 176.160 176.160 177.297 -1.137 RESID 129 (I): CA 64.812 64.812 64.953 -0.141 RESID 129 (I): CB 37.048 37.048 37.564 -0.516 RESID 129 (I): H 7.989 7.989 7.933 0.056 RESID 130 (Y): N 117.173 117.173 119.450 -2.277 RESID 130 (Y): C 178.253 178.253 177.081 1.172 RESID 130 (Y): CA 55.781 55.781 59.815 -4.034 RESID 130 (Y): CB 35.821 35.821 37.784 -1.963 RESID 130 (Y): H 7.165 7.165 7.623 -0.458 RESID 131 (K): N 116.783 116.783 119.327 -2.544 RESID 131 (K): C 177.704 177.704 178.911 -1.207 RESID 131 (K): CA 59.987 59.987 59.755 0.231 RESID 131 (K): CB 31.065 31.065 32.123 -1.058 RESID 131 (K): H 7.893 7.893 7.779 0.114 RESID 132 (R): N 118.109 118.109 119.007 -0.898 RESID 132 (R): C 179.163 179.163 178.986 0.177 RESID 132 (R): CA 59.443 59.443 59.352 0.091 RESID 132 (R): CB 28.311 28.311 29.691 -1.380 RESID 132 (R): H 7.444 7.444 7.810 -0.366 RESID 133 (W): N 122.208 122.208 119.525 2.683 RESID 133 (W): C 178.412 178.412 178.959 -0.547 RESID 133 (W): CA 57.982 57.982 58.964 -0.982 RESID 133 (W): CB 28.473 28.473 28.290 0.183 RESID 133 (W): H 7.848 7.848 7.588 0.260 RESID 134 (I): N 119.377 119.377 120.034 -0.657 RESID 134 (I): C 178.229 178.229 178.292 -0.063 RESID 134 (I): CA 64.967 64.967 65.803 -0.836 RESID 134 (I): CB 36.899 36.899 37.491 -0.592 RESID 134 (I): H 8.366 8.366 7.917 0.449 RESID 135 (I): N 121.583 121.583 120.054 1.529 RESID 135 (I): C 178.458 178.458 178.100 0.358 RESID 135 (I): CA 65.759 65.759 65.422 0.337 RESID 135 (I): CB 36.560 36.560 37.648 -1.088 RESID 135 (I): H 8.721 8.721 8.169 0.552 RESID 136 (L): N 122.910 122.910 120.935 1.975 RESID 136 (L): C 180.667 180.667 179.165 1.502 RESID 136 (L): CA 58.390 58.390 57.770 0.620 RESID 136 (L): CB 40.278 40.278 40.709 -0.431 RESID 136 (L): H 8.195 8.195 8.290 -0.095 RESID 137 (G): N 108.295 108.295 106.915 1.380 RESID 137 (G): C 175.559 175.559 176.362 -0.803 RESID 137 (G): CA 47.061 47.061 47.174 -0.113 RESID 137 (G): H 8.105 8.105 8.030 0.075 RESID 138 (L): N 123.082 123.082 122.336 0.746 RESID 138 (L): C 178.850 178.850 178.588 0.262 RESID 138 (L): CA 57.568 57.568 57.819 -0.251 RESID 138 (L): CB 40.986 40.986 41.503 -0.517 RESID 138 (L): H 9.333 9.333 8.274 1.059 RESID 139 (N): N 117.938 117.938 117.832 0.106 RESID 139 (N): C 177.742 177.742 177.616 0.126 RESID 139 (N): CA 56.583 56.583 56.834 -0.251 RESID 139 (N): CB 38.574 38.574 38.584 -0.010 RESID 139 (N): H 8.607 8.607 8.390 0.217 RESID 140 (K): N 119.634 119.634 119.993 -0.359 RESID 140 (K): C 178.941 178.941 179.194 -0.253 RESID 140 (K): CA 59.532 59.532 59.367 0.165 RESID 140 (K): CB 31.590 31.590 32.428 -0.838 RESID 140 (K): H 7.489 7.489 7.588 -0.099 RESID 141 (I): N 120.495 120.495 120.204 0.291 RESID 141 (I): C 178.242 178.242 178.327 -0.085 RESID 141 (I): CA 64.715 64.715 65.184 -0.469 RESID 141 (I): CB 37.361 37.361 38.145 -0.784 RESID 141 (I): H 7.820 7.820 7.953 -0.133 RESID 142 (V): N 118.963 118.963 118.181 0.782 RESID 142 (V): C 178.837 178.837 176.876 1.961 RESID 142 (V): CA 65.102 65.102 65.503 -0.401 RESID 142 (V): CB 30.802 30.802 31.495 -0.693 RESID 142 (V): H 8.420 8.420 8.166 0.254 RESID 143 (R): N 118.110 118.110 118.814 -0.704 RESID 143 (R): C 177.905 177.905 178.386 -0.481 RESID 143 (R): CA 58.020 58.020 58.432 -0.412 RESID 143 (R): CB 29.103 29.103 30.524 -1.421 RESID 143 (R): H 7.513 7.513 7.831 -0.318 RESID 144 (M): N 118.063 118.063 116.454 1.609 RESID 144 (M): CA 57.002 57.002 57.026 -0.024 RESID 144 (M): CB 31.937 31.937 32.946 -1.009 RESID 144 (M): H 7.708 7.708 7.654 0.054 RESID 150 (I): C 175.950 175.950 177.422 -1.472 RESID 150 (I): CA 54.937 54.937 64.354 -9.417 RESID 151 (L): N 121.739 121.739 119.825 1.914 RESID 151 (L): C 179.081 179.081 177.222 1.859 RESID 151 (L): CA 57.887 57.887 57.224 0.664 RESID 151 (L): CB 40.276 40.276 42.034 -1.758 RESID 151 (L): H 8.088 8.088 7.918 0.170 RESID 152 (D): N 116.919 116.919 116.728 0.191 RESID 152 (D): CA 54.733 54.733 53.221 1.512 RESID 152 (D): CB 37.577 37.577 41.401 -3.824 RESID 152 (D): H 8.280 8.280 7.800 0.480 RESID 154 (R): C 175.767 175.767 175.277 0.490 RESID 154 (R): CA 53.765 53.765 53.640 0.125 RESID 154 (R): CB 31.828 31.828 33.275 -1.447 RESID 155 (Q): N 127.597 127.597 125.765 1.832 RESID 155 (Q): C 177.138 177.138 175.071 2.067 RESID 155 (Q): CA 55.402 55.402 55.896 -0.494 RESID 155 (Q): CB 26.369 26.369 29.393 -3.024 RESID 155 (Q): H 7.702 7.702 7.749 -0.047 RESID 156 (G): N 116.971 116.971 112.655 4.316 RESID 156 (G): C 173.487 173.487 175.041 -1.554 RESID 156 (G): CA 44.620 44.620 43.033 1.587 RESID 156 (G): H 9.766 9.766 8.490 1.276 RESID 157 (P): C 177.024 177.024 177.157 -0.133 RESID 157 (P): CA 65.236 65.236 64.666 0.570 RESID 158 (K): N 115.398 115.398 115.409 -0.011 RESID 158 (K): C 175.647 175.647 175.711 -0.064 RESID 158 (K): CA 53.552 53.552 55.071 -1.518 RESID 158 (K): CB 31.288 31.288 32.751 -1.463 RESID 158 (K): H 8.449 8.449 7.975 0.474 RESID 159 (E): N 126.015 126.015 122.106 3.909 RESID 159 (E): C 174.613 174.613 174.917 -0.304 RESID 159 (E): CA 53.094 53.094 53.641 -0.547 RESID 159 (E): CB 30.960 30.960 30.282 0.677 RESID 159 (E): H 6.965 6.965 7.572 -0.607 RESID 160 (P): C 177.549 177.549 177.061 0.488 RESID 160 (P): CA 62.981 62.981 63.162 -0.181 RESID 160 (P): CB 31.569 31.569 32.138 -0.569 RESID 161 (F): N 128.330 128.330 125.006 3.324 RESID 161 (F): C 176.802 176.802 176.917 -0.115 RESID 161 (F): CA 62.509 62.509 62.313 0.195 RESID 161 (F): CB 38.425 38.425 39.744 -1.319 RESID 161 (F): H 9.365 9.365 9.163 0.202 RESID 162 (R): N 115.935 115.935 117.352 -1.417 RESID 162 (R): C 177.306 177.306 177.158 0.148 RESID 162 (R): CA 59.309 59.309 59.065 0.244 RESID 162 (R): CB 28.973 28.973 28.954 0.019 RESID 162 (R): H 8.955 8.955 8.499 0.456 RESID 163 (D): N 119.341 119.341 120.843 -1.502 RESID 163 (D): C 178.200 178.200 178.061 0.139 RESID 163 (D): CA 56.673 56.673 56.951 -0.278 RESID 163 (D): CB 39.404 39.404 40.652 -1.248 RESID 163 (D): H 6.915 6.915 7.765 -0.850 RESID 164 (Y): N 124.517 124.517 122.107 2.410 RESID 164 (Y): C 176.010 176.010 176.894 -0.884 RESID 164 (Y): CA 59.022 59.022 61.308 -2.286 RESID 164 (Y): CB 37.334 37.334 38.063 -0.729 RESID 164 (Y): H 7.449 7.449 7.612 -0.163 RESID 165 (V): N 120.308 120.308 118.970 1.338 RESID 165 (V): C 177.809 177.809 177.870 -0.061 RESID 165 (V): CA 66.119 66.119 66.816 -0.697 RESID 165 (V): CB 30.516 30.516 31.052 -0.536 RESID 165 (V): H 8.233 8.233 8.001 0.232 RESID 166 (D): N 118.556 118.556 119.594 -1.038 RESID 166 (D): C 178.967 178.967 179.014 -0.047 RESID 166 (D): CA 57.397 57.397 57.478 -0.081 RESID 166 (D): CB 40.402 40.402 40.128 0.274 RESID 166 (D): H 7.477 7.477 7.801 -0.324 RESID 167 (R): N 119.305 119.305 119.896 -0.591 RESID 167 (R): C 179.130 179.130 178.712 0.418 RESID 167 (R): CA 59.632 59.632 59.289 0.343 RESID 167 (R): CB 29.301 29.301 30.256 -0.955 RESID 167 (R): H 7.763 7.763 7.911 -0.148 RESID 168 (F): N 124.615 124.615 121.305 3.310 RESID 168 (F): CA 61.879 61.879 61.800 0.079 RESID 168 (F): H 8.964 8.964 8.548 0.416 RESID 193 (N): C 175.073 175.073 173.952 1.121 RESID 193 (N): CA 52.412 52.412 53.395 -0.984 RESID 193 (N): CB 37.527 37.527 40.293 -2.766 RESID 194 (A): N 124.930 124.930 122.468 2.462 RESID 194 (A): C 175.707 175.707 176.122 -0.415 RESID 194 (A): CA 51.299 51.299 51.968 -0.669 RESID 194 (A): CB 17.885 17.885 19.643 -1.758 RESID 194 (A): H 7.170 7.170 7.450 -0.281 RESID 195 (N): N 119.594 119.594 117.755 1.839 RESID 195 (N): C 172.979 172.979 175.318 -2.339 RESID 195 (N): CA 50.967 50.967 51.778 -0.811 RESID 195 (N): CB 34.808 34.808 37.249 -2.441 RESID 195 (N): H 8.983 8.983 8.213 0.770 RESID 196 (P): C 178.957 178.957 178.116 0.841 RESID 196 (P): CA 66.313 66.313 66.255 0.058 RESID 196 (P): CB 31.188 31.188 31.764 -0.576 RESID 197 (D): N 115.874 115.874 117.251 -1.377 RESID 197 (D): C 179.114 179.114 178.525 0.589 RESID 197 (D): CA 56.882 56.882 56.589 0.293 RESID 197 (D): CB 40.320 40.320 40.357 -0.037 RESID 197 (D): H 7.625 7.625 8.627 -1.002 RESID 198 (C): N 116.924 116.924 119.798 -2.874 RESID 198 (C): C 176.465 176.465 176.112 0.353 RESID 198 (C): CA 63.169 63.169 61.546 1.623 RESID 198 (C): CB 27.167 27.167 28.128 -0.961 RESID 198 (C): H 8.464 8.464 9.136 -0.672 RESID 199 (K): N 122.133 122.133 121.307 0.826 RESID 199 (K): C 178.115 178.115 178.333 -0.218 RESID 199 (K): CA 60.964 60.964 60.166 0.798 RESID 199 (K): CB 31.361 31.361 32.299 -0.938 RESID 199 (K): H 9.412 9.412 8.505 0.907 RESID 200 (T): N 113.262 113.262 115.229 -1.967 RESID 200 (T): C 176.415 176.415 176.374 0.041 RESID 200 (T): CA 66.219 66.219 66.087 0.132 RESID 200 (T): CB 68.297 68.297 68.728 -0.431 RESID 200 (T): H 7.494 7.494 7.537 -0.043 RESID 201 (I): N 122.732 122.732 120.792 1.940 RESID 201 (I): C 178.415 178.415 177.890 0.525 RESID 201 (I): CA 63.967 63.967 64.206 -0.239 RESID 201 (I): CB 37.242 37.242 37.789 -0.547 RESID 201 (I): H 6.728 6.728 7.120 -0.392 RESID 202 (L): N 119.251 119.251 120.342 -1.091 RESID 202 (L): C 180.658 180.658 178.929 1.729 RESID 202 (L): CA 57.064 57.064 57.700 -0.636 RESID 202 (L): CB 40.987 40.987 41.423 -0.436 RESID 202 (L): H 8.385 8.385 8.464 -0.079 RESID 203 (K): N 119.240 119.240 118.636 0.604 RESID 203 (K): C 178.347 178.347 177.085 1.262 RESID 203 (K): CA 58.297 58.297 57.972 0.325 RESID 203 (K): CB 30.704 30.704 32.524 -1.820 RESID 203 (K): H 8.395 8.395 8.468 -0.073 RESID 204 (A): N 120.584 120.584 121.111 -0.527 RESID 204 (A): C 178.811 178.811 177.579 1.232 RESID 204 (A): CA 52.939 52.939 51.772 1.167 RESID 204 (A): CB 17.462 17.462 19.312 -1.850 RESID 204 (A): H 7.115 7.115 7.421 -0.306 RESID 205 (L): N 118.684 118.684 120.078 -1.394 RESID 205 (L): C 178.468 178.468 177.808 0.660 RESID 205 (L): CA 55.890 55.890 54.045 1.845 RESID 205 (L): CB 41.404 41.404 42.770 -1.366 RESID 205 (L): H 7.352 7.352 7.183 0.169 RESID 206 (G): N 104.984 104.984 107.474 -2.490 RESID 206 (G): C 171.732 171.732 175.010 -3.278 RESID 206 (G): CA 43.912 43.912 44.127 -0.215 RESID 206 (G): H 7.381 7.381 8.439 -1.058 RESID 207 (P): C 178.227 178.227 177.612 0.615 RESID 207 (P): CA 63.017 63.017 63.933 -0.916 RESID 207 (P): CB 30.945 30.945 32.104 -1.159 RESID 208 (G): N 110.320 110.320 106.999 3.321 RESID 208 (G): C 174.622 174.622 173.581 1.041 RESID 208 (G): CA 44.911 44.911 44.451 0.460 RESID 208 (G): H 8.686 8.686 8.290 0.396 RESID 209 (A): N 123.707 123.707 126.395 -2.688 RESID 209 (A): C 177.737 177.737 177.734 0.003 RESID 209 (A): CA 52.003 52.003 52.363 -0.360 RESID 209 (A): CB 18.744 18.744 19.377 -0.633 RESID 209 (A): H 7.150 7.150 7.800 -0.650 RESID 210 (T): N 113.619 113.619 115.506 -1.887 RESID 210 (T): C 175.876 175.876 176.351 -0.475 RESID 210 (T): CA 60.024 60.024 61.040 -1.016 RESID 210 (T): CB 70.901 70.901 70.827 0.074 RESID 210 (T): H 8.527 8.527 8.144 0.383 RESID 211 (L): N 122.955 122.955 121.541 1.414 RESID 211 (L): C 179.156 179.156 178.593 0.563 RESID 211 (L): CA 57.708 57.708 58.310 -0.602 RESID 211 (L): CB 40.105 40.105 41.244 -1.139 RESID 211 (L): H 8.744 8.744 8.487 0.257 RESID 212 (E): N 117.895 117.895 120.110 -2.215 RESID 212 (E): C 179.562 179.562 178.691 0.871 RESID 212 (E): CA 59.890 59.890 59.770 0.120 RESID 212 (E): CB 28.175 28.175 29.146 -0.972 RESID 212 (E): H 8.475 8.475 8.704 -0.229 RESID 213 (E): N 120.952 120.952 120.040 0.912 RESID 213 (E): C 180.145 180.145 178.835 1.310 RESID 213 (E): CA 58.972 58.972 59.244 -0.272 RESID 213 (E): CB 28.702 28.702 29.492 -0.790 RESID 213 (E): H 7.697 7.697 7.548 0.149 RESID 214 (M): N 120.336 120.336 118.988 1.348 RESID 214 (M): C 177.479 177.479 178.468 -0.989 RESID 214 (M): CA 59.799 59.799 59.683 0.116 RESID 214 (M): CB 32.189 32.189 32.638 -0.449 RESID 214 (M): H 8.425 8.425 8.412 0.013 RESID 215 (M): N 117.288 117.288 119.589 -2.301 RESID 215 (M): C 179.727 179.727 178.212 1.515 RESID 215 (M): CA 58.940 58.940 58.444 0.496 RESID 215 (M): CB 31.779 31.779 32.101 -0.322 RESID 215 (M): H 8.724 8.724 8.388 0.336 RESID 216 (T): N 117.071 117.071 115.081 1.990 RESID 216 (T): C 176.723 176.723 176.931 -0.208 RESID 216 (T): CA 66.075 66.075 66.248 -0.173 RESID 216 (T): CB 68.086 68.086 68.743 -0.657 RESID 216 (T): H 8.249 8.249 7.978 0.271 RESID 217 (A): N 123.326 123.326 124.505 -1.179 RESID 217 (A): C 179.598 179.598 178.432 1.166 RESID 217 (A): CA 54.428 54.428 54.354 0.074 RESID 217 (A): CB 18.026 18.026 18.554 -0.528 RESID 217 (A): H 7.888 7.888 8.063 -0.175 RESID 218 (C): N 111.345 111.345 115.918 -4.573 RESID 218 (C): C 175.569 175.569 173.848 1.721 RESID 218 (C): CA 59.945 59.945 58.260 1.685 RESID 218 (C): CB 27.627 27.627 28.439 -0.812 RESID 218 (C): H 7.323 7.323 7.673 -0.350 RESID 219 (Q): N 122.489 122.489 121.487 1.002 RESID 219 (Q): C 176.515 176.515 176.443 0.072 RESID 219 (Q): CA 57.867 57.867 56.804 1.063 RESID 219 (Q): CB 27.685 27.685 28.092 -0.407 RESID 219 (Q): H 7.449 7.449 7.381 0.068 RESID 220 (G): N 109.961 109.961 112.671 -2.710 RESID 220 (G): C 174.537 174.537 174.026 0.511 RESID 220 (G): CA 44.908 44.908 45.287 -0.379 RESID 220 (G): H 8.537 8.537 8.607 -0.070 N HA C CA CB H RESID 3 (V): -0.693 ----- -0.400 -1.383 -1.992 -0.104 RESID 4 (Q): 0.446 ----- 0.727 0.117 -0.661 -0.195 RESID 5 (N): 1.804 ----- -0.050 -2.714 -0.894 -0.096 RESID 6 (L): -3.943 ----- 1.009 -0.353 -1.020 -0.542 RESID 7 (Q): -0.607 ----- 0.023 0.096 -0.657 -0.415 RESID 8 (G): 2.065 ----- 0.588 0.030 ----- 0.337 RESID 9 (Q): 0.973 ----- -0.233 -1.360 -0.845 -0.159 RESID 10 (M): -3.037 ----- 0.237 -1.576 -1.313 -0.127 RESID 11 (V): -1.069 ----- 0.460 0.716 -2.004 0.279 RESID 12 (H): -1.627 ----- ----- 0.396 1.040 -0.055 RESID 13 (Q): -0.644 ----- -0.658 -0.721 0.661 -0.062 RESID 14 (A): -0.470 ----- 0.252 -0.522 -1.599 -0.155 RESID 15 (I): -0.593 ----- -2.136 0.515 0.256 -0.315 RESID 16 (S): 0.224 ----- 0.105 -1.561 -0.601 -0.049 RESID 17 (P): ----- ----- 0.471 -0.414 -0.736 ----- RESID 18 (R): -0.817 ----- 0.726 -1.018 -0.987 -0.724 RESID 19 (T): 1.325 ----- -0.666 -0.662 -0.862 0.276 RESID 20 (L): -1.461 ----- 0.177 -0.487 -1.449 -0.528 RESID 21 (N): -1.344 ----- -0.128 -0.252 -0.495 0.174 RESID 22 (A): -0.945 ----- ----- -0.710 -0.734 -0.266 RESID 23 (W): ----- ----- -2.187 -1.880 ----- ----- RESID 24 (V): -1.117 ----- 0.834 0.328 -1.127 0.006 RESID 25 (K): -2.454 ----- 0.192 0.064 -0.977 0.125 RESID 26 (V): ----- ----- -0.478 -1.248 ----- ----- RESID 27 (V): 1.365 ----- 1.248 -0.929 ----- -0.088 RESID 28 (E): 0.926 ----- -0.676 -0.458 -0.604 0.592 RESID 29 (E): -1.444 ----- -0.204 0.325 -0.313 -0.046 RESID 30 (K): -3.602 ----- 0.998 0.892 1.282 -0.027 RESID 31 (A): 0.104 ----- -2.797 -1.852 -1.972 0.453 RESID 32 (F): -2.698 ----- -0.030 1.449 -1.615 -1.037 RESID 33 (S): -3.292 ----- -1.318 0.818 -1.323 -0.449 RESID 34 (P): ----- ----- 0.539 0.568 -0.849 ----- RESID 35 (E): -1.575 ----- -1.327 -0.403 -0.068 0.693 RESID 36 (V): -2.683 ----- -0.923 -1.451 -0.888 0.219 RESID 37 (I): -0.869 ----- 0.403 0.182 -1.474 -0.088 RESID 38 (P): ----- ----- 1.288 -1.071 -1.736 ----- RESID 39 (M): -0.596 ----- -1.194 0.147 -0.705 -0.556 RESID 40 (F): -0.197 ----- 1.134 0.020 -1.161 -0.277 RESID 41 (S): -0.118 ----- -0.419 0.581 ----- 0.246 RESID 42 (A): -1.299 ----- 0.036 -0.482 -1.281 0.203 RESID 43 (L): ----- ----- -1.551 -1.154 ----- ----- RESID 44 (S): -2.534 ----- 1.427 -0.214 0.527 -0.429 RESID 45 (E): 2.940 ----- 0.433 0.120 -1.316 -0.150 RESID 46 (G): 3.636 ----- 0.606 0.186 ----- 0.658 RESID 47 (A): -4.512 ----- 1.247 0.652 -0.149 -0.060 RESID 48 (T): -6.563 ----- -0.133 -0.740 0.412 0.669 RESID 49 (P): ----- ----- -1.520 0.422 -1.941 ----- RESID 50 (Q): -0.974 ----- 1.105 0.660 0.110 -0.032 RESID 51 (D): 0.147 ----- -0.860 -0.122 0.125 0.198 RESID 52 (L): 1.314 ----- 0.173 -0.501 -2.438 -0.319 RESID 53 (N): 0.844 ----- 0.667 0.174 -0.624 0.146 RESID 54 (T): 1.800 ----- 0.296 -0.074 -1.027 0.367 RESID 55 (M): 0.847 ----- 0.819 2.722 0.568 -0.101 RESID 56 (L): 0.818 ----- -0.597 0.014 -1.077 0.475 RESID 57 (N): -1.779 ----- -1.010 -1.655 -1.005 -0.228 RESID 58 (T): -4.184 ----- -0.568 -1.778 -0.352 -0.293 RESID 59 (V): 4.006 ----- -0.120 2.832 -0.239 -0.240 RESID 60 (G): 2.197 ----- -0.743 -2.257 ----- 0.737 RESID 61 (G): 1.082 ----- -1.376 -0.949 ----- -0.036 RESID 62 (H): -2.848 ----- ----- -0.321 0.536 0.648 RESID 63 (Q): -4.115 ----- 1.111 0.444 -1.355 0.399 RESID 64 (A): 0.066 ----- 1.759 0.007 -1.157 0.217 RESID 65 (A): 1.414 ----- 0.223 -0.368 -0.887 0.102 RESID 66 (M): -3.161 ----- 1.330 -1.931 -2.218 -0.127 RESID 67 (Q): 1.286 ----- 0.050 -0.691 -1.713 0.024 RESID 68 (M): 0.992 ----- 0.753 -0.989 -0.973 -0.127 RESID 69 (L): 3.401 ----- -0.335 0.541 -0.526 -0.095 RESID 70 (K): -0.866 ----- 0.186 -0.973 -1.513 -0.074 RESID 71 (E): 1.012 ----- -0.067 -0.207 -1.178 0.216 RESID 72 (T): 1.248 ----- -0.435 -0.301 -0.472 0.091 RESID 73 (I): 0.367 ----- -0.701 -0.163 -0.778 -0.414 RESID 74 (N): -1.718 ----- 1.455 -1.223 -1.139 -0.473 RESID 75 (E): 0.962 ----- 0.748 -0.111 -0.947 0.014 RESID 76 (E): 1.978 ----- 0.897 -0.701 -2.254 -0.065 RESID 77 (A): 2.999 ----- -0.685 -0.444 -1.323 0.304 RESID 78 (A): -0.895 ----- 1.642 -0.706 -1.457 -0.271 RESID 79 (E): 1.637 ----- 0.348 -0.424 -1.329 0.048 RESID 80 (W): 0.180 ----- 1.466 0.791 -0.769 -0.205 RESID 81 (D): 0.993 ----- 0.404 -0.077 -1.884 0.006 RESID 82 (R): 2.040 ----- 0.052 0.517 -0.438 0.372 RESID 83 (L): 2.003 ----- -0.279 -1.441 -0.746 -0.195 RESID 84 (H): 1.762 ----- ----- -0.431 -2.247 -0.245 RESID 85 (P): ----- ----- 0.704 0.346 -1.418 ----- RESID 86 (V): -0.654 ----- 1.476 -1.187 -0.368 -0.145 RESID 87 (H): -1.221 ----- ----- -0.107 -1.549 0.179 RESID 88 (A): -0.223 ----- -0.149 -0.866 -0.750 -0.239 RESID 89 (G): 0.473 ----- -1.631 -0.189 ----- -0.279 RESID 90 (P): ----- ----- 0.737 -0.507 -1.391 ----- RESID 91 (I): 5.384 ----- -0.066 -0.308 -1.243 0.283 RESID 92 (A): 1.066 ----- -2.075 -0.852 -1.268 -0.593 RESID 93 (P): ----- ----- 0.936 -1.058 -1.230 ----- RESID 94 (G): 8.334 ----- 0.326 -0.096 ----- 0.138 RESID 95 (Q): 0.851 ----- 0.313 -0.679 -2.974 -0.160 RESID 96 (M): 0.629 ----- 0.727 -0.468 -1.508 -0.080 RESID 97 (R): -2.466 ----- -1.055 -1.559 -2.169 0.051 RESID 98 (E): -1.421 ----- -0.531 -0.907 -0.920 -0.096 RESID 99 (P): ----- ----- 0.871 0.191 ----- ----- RESID 100 (R): 1.370 ----- 0.007 -1.855 -2.146 1.253 RESID 101 (G): 8.320 ----- 0.097 0.434 ----- 2.341 RESID 102 (S): -0.891 ----- 0.859 -0.860 -1.145 0.730 RESID 103 (D): 0.012 ----- 1.779 -0.660 0.210 -0.097 RESID 104 (I): 7.073 ----- -3.813 1.250 -1.714 -0.078 RESID 105 (A): -5.831 ----- 0.267 -1.423 -1.686 -0.673 RESID 106 (G): -3.172 ----- -1.715 -1.173 ----- -0.453 RESID 107 (T): -2.149 ----- 1.415 -1.639 -0.689 0.288 RESID 108 (T): -8.005 ----- -0.178 -1.185 -0.747 -0.552 RESID 109 (S): -4.367 ----- 0.853 -3.274 1.014 -0.862 RESID 110 (T): -1.115 ----- 0.250 -1.450 0.788 0.637 RESID 111 (L): -0.475 ----- -0.239 -1.170 -1.359 0.278 RESID 112 (Q): -2.625 ----- 1.678 0.021 -0.998 -0.640 RESID 113 (E): 1.626 ----- -1.142 -0.602 -0.756 0.005 RESID 114 (Q): -1.130 ----- -0.430 0.174 -2.048 -0.134 RESID 115 (I): -1.603 ----- 1.410 0.130 -0.376 -0.084 RESID 116 (G): 3.039 ----- 0.406 -0.378 ----- -0.178 RESID 117 (W): -0.551 ----- -0.058 2.461 -2.262 0.364 RESID 118 (M): -1.040 ----- 0.195 0.434 0.841 0.172 RESID 119 (T): -2.892 ----- -1.457 -0.848 0.106 0.002 RESID 120 (H): 0.594 ----- ----- -0.317 -2.712 -0.619 RESID 121 (N): 0.987 ----- -1.223 -1.858 0.836 -1.064 RESID 123 (P): ----- ----- 1.250 0.931 -0.401 ----- RESID 124 (I): 0.734 ----- 1.523 1.507 -0.799 -0.424 RESID 125 (P): ----- ----- -0.201 0.385 -2.055 ----- RESID 126 (V): -2.735 ----- -0.634 -0.235 -0.851 0.929 RESID 127 (G): -1.825 ----- -0.923 -0.490 ----- -0.700 RESID 128 (E): -0.420 ----- 0.783 -1.162 -1.044 -0.080 RESID 129 (I): 1.437 ----- -1.137 -0.141 -0.516 0.056 RESID 130 (Y): -2.277 ----- 1.172 -4.034 -1.963 -0.458 RESID 131 (K): -2.544 ----- -1.207 0.231 -1.058 0.114 RESID 132 (R): -0.898 ----- 0.177 0.091 -1.380 -0.366 RESID 133 (W): 2.683 ----- -0.547 -0.982 0.183 0.260 RESID 134 (I): -0.657 ----- -0.063 -0.836 -0.592 0.449 RESID 135 (I): 1.529 ----- 0.358 0.337 -1.088 0.552 RESID 136 (L): 1.975 ----- 1.502 0.620 -0.431 -0.095 RESID 137 (G): 1.380 ----- -0.803 -0.113 ----- 0.075 RESID 138 (L): 0.746 ----- 0.262 -0.251 -0.517 1.059 RESID 139 (N): 0.106 ----- 0.126 -0.251 -0.010 0.217 RESID 140 (K): -0.359 ----- -0.253 0.165 -0.838 -0.099 RESID 141 (I): 0.291 ----- -0.085 -0.469 -0.784 -0.133 RESID 142 (V): 0.782 ----- 1.961 -0.401 -0.693 0.254 RESID 143 (R): -0.704 ----- -0.481 -0.412 -1.421 -0.318 RESID 144 (M): 1.609 ----- ----- -0.024 -1.009 0.054 RESID 150 (I): ----- ----- -1.472 -9.417 ----- ----- RESID 151 (L): 1.914 ----- 1.859 0.664 -1.758 0.170 RESID 152 (D): 0.191 ----- ----- 1.512 -3.824 0.480 RESID 154 (R): ----- ----- 0.490 0.125 -1.447 ----- RESID 155 (Q): 1.832 ----- 2.067 -0.494 -3.024 -0.047 RESID 156 (G): 4.316 ----- -1.554 1.587 ----- 1.276 RESID 157 (P): ----- ----- -0.133 0.570 ----- ----- RESID 158 (K): -0.011 ----- -0.064 -1.518 -1.463 0.474 RESID 159 (E): 3.909 ----- -0.304 -0.547 0.677 -0.607 RESID 160 (P): ----- ----- 0.488 -0.181 -0.569 ----- RESID 161 (F): 3.324 ----- -0.115 0.195 -1.319 0.202 RESID 162 (R): -1.417 ----- 0.148 0.244 0.019 0.456 RESID 163 (D): -1.502 ----- 0.139 -0.278 -1.248 -0.850 RESID 164 (Y): 2.410 ----- -0.884 -2.286 -0.729 -0.163 RESID 165 (V): 1.338 ----- -0.061 -0.697 -0.536 0.232 RESID 166 (D): -1.038 ----- -0.047 -0.081 0.274 -0.324 RESID 167 (R): -0.591 ----- 0.418 0.343 -0.955 -0.148 RESID 168 (F): 3.310 ----- ----- 0.079 ----- 0.416 RESID 193 (N): ----- ----- 1.121 -0.984 -2.766 ----- RESID 194 (A): 2.462 ----- -0.415 -0.669 -1.758 -0.281 RESID 195 (N): 1.839 ----- -2.339 -0.811 -2.441 0.770 RESID 196 (P): ----- ----- 0.841 0.058 -0.576 ----- RESID 197 (D): -1.377 ----- 0.589 0.293 -0.037 -1.002 RESID 198 (C): -2.874 ----- 0.353 1.623 -0.961 -0.672 RESID 199 (K): 0.826 ----- -0.218 0.798 -0.938 0.907 RESID 200 (T): -1.967 ----- 0.041 0.132 -0.431 -0.043 RESID 201 (I): 1.940 ----- 0.525 -0.239 -0.547 -0.392 RESID 202 (L): -1.091 ----- 1.729 -0.636 -0.436 -0.079 RESID 203 (K): 0.604 ----- 1.262 0.325 -1.820 -0.073 RESID 204 (A): -0.527 ----- 1.232 1.167 -1.850 -0.306 RESID 205 (L): -1.394 ----- 0.660 1.845 -1.366 0.169 RESID 206 (G): -2.490 ----- -3.278 -0.215 ----- -1.058 RESID 207 (P): ----- ----- 0.615 -0.916 -1.159 ----- RESID 208 (G): 3.321 ----- 1.041 0.460 ----- 0.396 RESID 209 (A): -2.688 ----- 0.003 -0.360 -0.633 -0.650 RESID 210 (T): -1.887 ----- -0.475 -1.016 0.074 0.383 RESID 211 (L): 1.414 ----- 0.563 -0.602 -1.139 0.257 RESID 212 (E): -2.215 ----- 0.871 0.120 -0.972 -0.229 RESID 213 (E): 0.912 ----- 1.310 -0.272 -0.790 0.149 RESID 214 (M): 1.348 ----- -0.989 0.116 -0.449 0.013 RESID 215 (M): -2.301 ----- 1.515 0.496 -0.322 0.336 RESID 216 (T): 1.990 ----- -0.208 -0.173 -0.657 0.271 RESID 217 (A): -1.179 ----- 1.166 0.074 -0.528 -0.175 RESID 218 (C): -4.573 ----- 1.721 1.685 -0.812 -0.350 RESID 219 (Q): 1.002 ----- 0.072 1.063 -0.407 0.068 RESID 220 (G): -2.710 ----- 0.511 -0.379 ----- -0.070 DATA CS_STAT_INFO N RMS: 2.410 ppm Count: 168 Average Difference: 0.068 +/- 2.416 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.019 ppm Count: 179 Average Difference: -0.099 +/- 1.018 ppm DATA CS_STAT_INFO CA RMS: 1.214 ppm Count: 188 Average Difference: 0.321 +/- 1.173 ppm DATA CS_STAT_INFO CB RMS: 1.278 ppm Count: 164 Average Difference: 0.953 +/- 0.853 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 168 Average Difference: -0.003 +/- 0.459 ppm ############################################################################ For conformer 46: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 116.921 4.876 RESID 2 (I): C 175.076 175.076 174.633 0.443 RESID 2 (I): CA 60.065 60.065 59.666 0.399 RESID 2 (I): CB 36.922 36.922 41.103 -4.181 RESID 2 (I): H 8.833 8.833 7.918 0.915 RESID 3 (V): N 123.386 123.386 123.708 -0.322 RESID 3 (V): C 173.600 173.600 173.985 -0.385 RESID 3 (V): CA 58.889 58.889 60.524 -1.635 RESID 3 (V): CB 34.329 34.329 36.410 -2.081 RESID 3 (V): H 8.866 8.866 9.014 -0.148 RESID 4 (Q): N 122.509 122.509 121.225 1.284 RESID 4 (Q): C 176.878 176.878 175.554 1.324 RESID 4 (Q): CA 54.598 54.598 54.162 0.436 RESID 4 (Q): CB 29.830 29.830 29.961 -0.131 RESID 4 (Q): H 8.295 8.295 8.456 -0.161 RESID 5 (N): N 124.919 124.919 121.535 3.384 RESID 5 (N): C 177.265 177.265 176.932 0.333 RESID 5 (N): CA 50.735 50.735 52.937 -2.202 RESID 5 (N): CB 38.044 38.044 39.081 -1.036 RESID 5 (N): H 8.826 8.826 8.930 -0.104 RESID 6 (L): N 119.054 119.054 122.530 -3.476 RESID 6 (L): C 178.117 178.117 177.617 0.500 RESID 6 (L): CA 57.091 57.091 57.254 -0.163 RESID 6 (L): CB 40.486 40.486 40.638 -0.152 RESID 6 (L): H 8.122 8.122 8.691 -0.569 RESID 7 (Q): N 116.418 116.418 116.901 -0.483 RESID 7 (Q): C 176.219 176.219 176.457 -0.238 RESID 7 (Q): CA 55.744 55.744 55.419 0.325 RESID 7 (Q): CB 27.704 27.704 28.386 -0.682 RESID 7 (Q): H 7.508 7.508 8.069 -0.561 RESID 8 (G): N 108.195 108.195 105.967 2.228 RESID 8 (G): C 174.173 174.173 174.021 0.152 RESID 8 (G): CA 44.989 44.989 45.120 -0.131 RESID 8 (G): H 8.030 8.030 7.588 0.442 RESID 9 (Q): N 120.479 120.479 119.245 1.234 RESID 9 (Q): C 175.131 175.131 175.539 -0.408 RESID 9 (Q): CA 53.889 53.889 55.108 -1.219 RESID 9 (Q): CB 28.735 28.735 29.238 -0.503 RESID 9 (Q): H 7.856 7.856 8.021 -0.165 RESID 10 (M): N 121.290 121.290 122.637 -1.347 RESID 10 (M): C 175.928 175.928 176.255 -0.327 RESID 10 (M): CA 53.759 53.759 54.472 -0.714 RESID 10 (M): CB 30.347 30.347 31.199 -0.852 RESID 10 (M): H 8.403 8.403 8.621 -0.218 RESID 11 (V): N 120.364 120.364 121.138 -0.774 RESID 11 (V): C 174.208 174.208 174.334 -0.126 RESID 11 (V): CA 59.235 59.235 59.738 -0.503 RESID 11 (V): CB 34.606 34.606 35.394 -0.788 RESID 11 (V): H 9.036 9.036 8.853 0.183 RESID 12 (H): N 121.877 121.877 122.828 -0.951 RESID 12 (H): CA 56.827 56.827 56.259 0.568 RESID 12 (H): CB 31.713 31.713 30.544 1.169 RESID 12 (H): H 8.642 8.642 8.668 -0.026 RESID 13 (Q): N 126.102 126.102 126.397 -0.295 RESID 13 (Q): C 173.703 173.703 174.368 -0.665 RESID 13 (Q): CA 53.626 53.626 54.089 -0.463 RESID 13 (Q): CB 31.524 31.524 30.917 0.607 RESID 13 (Q): H 7.905 7.905 7.900 0.005 RESID 14 (A): N 125.798 125.798 127.255 -1.457 RESID 14 (A): C 178.115 178.115 177.784 0.331 RESID 14 (A): CA 51.739 51.739 52.374 -0.635 RESID 14 (A): CB 18.009 18.009 19.690 -1.681 RESID 14 (A): H 8.248 8.248 8.444 -0.196 RESID 15 (I): N 121.853 121.853 122.737 -0.884 RESID 15 (I): C 174.670 174.670 175.985 -1.315 RESID 15 (I): CA 61.604 61.604 61.538 0.066 RESID 15 (I): CB 37.613 37.613 39.176 -1.563 RESID 15 (I): H 8.207 8.207 8.261 -0.054 RESID 16 (S): N 123.681 123.681 123.940 -0.259 RESID 16 (S): C 174.298 174.298 174.111 0.187 RESID 16 (S): CA 55.823 55.823 56.554 -0.731 RESID 16 (S): CB 63.057 63.057 62.935 0.122 RESID 16 (S): H 8.391 8.391 8.424 -0.033 RESID 17 (P): C 178.827 178.827 178.302 0.525 RESID 17 (P): CA 65.038 65.038 65.283 -0.245 RESID 17 (P): CB 31.142 31.142 31.822 -0.680 RESID 18 (R): N 116.467 116.467 116.743 -0.276 RESID 18 (R): C 179.351 179.351 178.772 0.579 RESID 18 (R): CA 58.853 58.853 59.010 -0.157 RESID 18 (R): CB 28.926 28.926 29.629 -0.703 RESID 18 (R): H 7.914 7.914 8.613 -0.699 RESID 19 (T): N 119.838 119.838 118.451 1.387 RESID 19 (T): C 175.796 175.796 176.663 -0.867 RESID 19 (T): CA 65.919 65.919 66.809 -0.890 RESID 19 (T): CB 67.762 67.762 68.606 -0.844 RESID 19 (T): H 7.620 7.620 7.769 -0.149 RESID 20 (L): N 121.383 121.383 122.514 -1.131 RESID 20 (L): C 178.591 178.591 179.335 -0.744 RESID 20 (L): CA 57.802 57.802 58.272 -0.470 RESID 20 (L): CB 40.426 40.426 41.715 -1.289 RESID 20 (L): H 7.963 7.963 8.626 -0.663 RESID 21 (N): N 116.284 116.284 117.592 -1.308 RESID 21 (N): C 177.526 177.526 177.507 0.019 RESID 21 (N): CA 55.679 55.679 56.127 -0.448 RESID 21 (N): CB 37.657 37.657 38.298 -0.641 RESID 21 (N): H 8.518 8.518 8.287 0.231 RESID 22 (A): N 122.464 122.464 123.445 -0.981 RESID 22 (A): CA 54.486 54.486 55.200 -0.714 RESID 22 (A): CB 17.409 17.409 18.126 -0.717 RESID 22 (A): H 7.686 7.686 7.953 -0.267 RESID 23 (W): C 175.906 175.906 178.129 -2.223 RESID 23 (W): CA 58.118 58.118 60.089 -1.971 RESID 24 (V): N 118.364 118.364 119.513 -1.149 RESID 24 (V): C 178.306 178.306 177.531 0.775 RESID 24 (V): CA 66.121 66.121 65.745 0.376 RESID 24 (V): CB 30.675 30.675 31.538 -0.863 RESID 24 (V): H 8.211 8.211 8.198 0.013 RESID 25 (K): N 118.058 118.058 120.720 -2.662 RESID 25 (K): C 178.704 178.704 178.582 0.122 RESID 25 (K): CA 58.386 58.386 59.495 -1.109 RESID 25 (K): CB 30.792 30.792 32.315 -1.523 RESID 25 (K): H 7.664 7.664 7.572 0.092 RESID 26 (V): C 177.469 177.469 178.026 -0.557 RESID 26 (V): CA 65.601 65.601 66.956 -1.355 RESID 27 (V): N 120.450 120.450 118.940 1.510 RESID 27 (V): C 179.017 179.017 177.457 1.560 RESID 27 (V): CA 65.332 65.332 66.405 -1.073 RESID 27 (V): H 7.267 7.267 7.325 -0.058 RESID 28 (E): N 120.013 120.013 118.981 1.032 RESID 28 (E): C 178.548 178.548 178.996 -0.448 RESID 28 (E): CA 58.829 58.829 59.345 -0.516 RESID 28 (E): CB 28.996 28.996 29.471 -0.475 RESID 28 (E): H 8.152 8.152 7.538 0.614 RESID 29 (E): N 116.341 116.341 118.513 -2.172 RESID 29 (E): C 178.425 178.425 178.674 -0.249 RESID 29 (E): CA 58.074 58.074 58.026 0.048 RESID 29 (E): CB 29.963 29.963 30.472 -0.509 RESID 29 (E): H 8.016 8.016 8.053 -0.037 RESID 30 (K): N 115.917 115.917 119.418 -3.501 RESID 30 (K): C 176.723 176.723 175.712 1.011 RESID 30 (K): CA 54.979 54.979 54.005 0.974 RESID 30 (K): CB 31.428 31.428 29.840 1.588 RESID 30 (K): H 8.305 8.305 8.277 0.028 RESID 31 (A): N 123.568 123.568 123.408 0.160 RESID 31 (A): C 174.002 174.002 176.652 -2.650 RESID 31 (A): CA 52.659 52.659 54.474 -1.815 RESID 31 (A): CB 16.561 16.561 18.568 -2.007 RESID 31 (A): H 7.776 7.776 7.301 0.475 RESID 32 (F): N 113.734 113.734 117.101 -3.367 RESID 32 (F): C 174.655 174.655 174.509 0.146 RESID 32 (F): CA 57.609 57.609 55.980 1.629 RESID 32 (F): CB 36.684 36.684 38.198 -1.514 RESID 32 (F): H 7.165 7.165 8.200 -1.035 RESID 33 (S): N 114.771 114.771 118.488 -3.717 RESID 33 (S): C 173.330 173.330 174.442 -1.112 RESID 33 (S): CA 56.575 56.575 57.671 -1.096 RESID 33 (S): CB 62.710 62.710 63.445 -0.735 RESID 33 (S): H 7.103 7.103 7.586 -0.483 RESID 34 (P): C 178.587 178.587 178.494 0.093 RESID 34 (P): CA 65.758 65.758 65.343 0.415 RESID 34 (P): CB 30.853 30.853 31.824 -0.971 RESID 35 (E): N 116.146 116.146 117.125 -0.979 RESID 35 (E): C 177.344 177.344 178.543 -1.199 RESID 35 (E): CA 58.325 58.325 58.977 -0.652 RESID 35 (E): CB 28.896 28.896 28.988 -0.092 RESID 35 (E): H 8.524 8.524 8.735 -0.211 RESID 36 (V): N 117.234 117.234 119.800 -2.566 RESID 36 (V): C 176.812 176.812 177.087 -0.275 RESID 36 (V): CA 64.662 64.662 65.850 -1.188 RESID 36 (V): CB 30.815 30.815 31.910 -1.095 RESID 36 (V): H 8.182 8.182 7.919 0.263 RESID 37 (I): N 119.576 119.576 120.632 -1.056 RESID 37 (I): C 175.364 175.364 174.894 0.470 RESID 37 (I): CA 67.294 67.294 67.173 0.121 RESID 37 (I): CB 34.073 34.073 35.541 -1.468 RESID 37 (I): H 7.438 7.438 7.583 -0.145 RESID 38 (P): C 180.208 180.208 178.855 1.353 RESID 38 (P): CA 64.949 64.949 66.030 -1.081 RESID 38 (P): CB 29.647 29.647 31.405 -1.758 RESID 39 (M): N 116.366 116.366 117.193 -0.827 RESID 39 (M): C 177.328 177.328 178.414 -1.086 RESID 39 (M): CA 57.774 57.774 57.678 0.096 RESID 39 (M): CB 31.107 31.107 31.800 -0.693 RESID 39 (M): H 7.018 7.018 7.610 -0.592 RESID 40 (F): N 120.980 120.980 121.061 -0.081 RESID 40 (F): C 178.739 178.739 177.439 1.300 RESID 40 (F): CA 61.458 61.458 61.539 -0.081 RESID 40 (F): CB 37.615 37.615 38.917 -1.302 RESID 40 (F): H 8.748 8.748 8.932 -0.184 RESID 41 (S): N 114.837 114.837 114.890 -0.053 RESID 41 (S): C 175.784 175.784 176.762 -0.978 RESID 41 (S): CA 61.979 61.979 61.252 0.728 RESID 41 (S): H 8.327 8.327 8.042 0.285 RESID 42 (A): N 122.409 122.409 124.707 -2.298 RESID 42 (A): C 180.423 180.423 180.248 0.175 RESID 42 (A): CA 54.191 54.191 54.747 -0.556 RESID 42 (A): CB 17.418 17.418 18.546 -1.128 RESID 42 (A): H 7.703 7.703 7.593 0.110 RESID 43 (L): C 176.663 176.663 178.383 -1.720 RESID 43 (L): CA 55.701 55.701 57.045 -1.344 RESID 44 (S): N 109.630 109.630 112.481 -2.851 RESID 44 (S): C 174.789 174.789 173.449 1.340 RESID 44 (S): CA 57.060 57.060 58.102 -1.042 RESID 44 (S): CB 62.801 62.801 62.840 -0.039 RESID 44 (S): H 7.083 7.083 7.505 -0.422 RESID 45 (E): N 125.573 125.573 122.265 3.308 RESID 45 (E): C 178.209 178.209 176.970 1.239 RESID 45 (E): CA 57.828 57.828 57.838 -0.010 RESID 45 (E): CB 28.286 28.286 29.629 -1.343 RESID 45 (E): H 7.005 7.005 6.956 0.049 RESID 46 (G): N 115.883 115.883 111.594 4.289 RESID 46 (G): C 174.335 174.335 174.025 0.310 RESID 46 (G): CA 45.438 45.438 45.037 0.401 RESID 46 (G): H 9.218 9.218 8.365 0.853 RESID 47 (A): N 120.289 120.289 124.761 -4.472 RESID 47 (A): C 178.457 178.457 177.191 1.266 RESID 47 (A): CA 52.699 52.699 52.184 0.514 RESID 47 (A): CB 19.300 19.300 19.389 -0.089 RESID 47 (A): H 7.425 7.425 7.508 -0.083 RESID 48 (T): N 109.456 109.456 116.401 -6.945 RESID 48 (T): C 174.625 174.625 174.585 0.040 RESID 48 (T): CA 59.497 59.497 60.427 -0.930 RESID 48 (T): CB 68.913 68.913 68.385 0.528 RESID 48 (T): H 8.714 8.714 8.307 0.407 RESID 49 (P): C 176.943 176.943 178.434 -1.491 RESID 49 (P): CA 66.751 66.751 66.343 0.408 RESID 49 (P): CB 29.736 29.736 31.669 -1.933 RESID 50 (Q): N 116.430 116.430 117.489 -1.059 RESID 50 (Q): C 178.919 178.919 177.743 1.176 RESID 50 (Q): CA 59.693 59.693 59.007 0.687 RESID 50 (Q): CB 28.084 28.084 27.938 0.146 RESID 50 (Q): H 8.343 8.343 8.393 -0.050 RESID 51 (D): N 120.777 120.777 120.565 0.212 RESID 51 (D): C 178.224 178.224 179.054 -0.830 RESID 51 (D): CA 57.243 57.243 57.562 -0.319 RESID 51 (D): CB 40.659 40.659 40.641 0.018 RESID 51 (D): H 7.911 7.911 7.721 0.190 RESID 52 (L): N 120.348 120.348 119.971 0.377 RESID 52 (L): C 178.982 178.982 178.799 0.183 RESID 52 (L): CA 57.719 57.719 58.199 -0.480 RESID 52 (L): CB 39.370 39.370 41.899 -2.529 RESID 52 (L): H 8.047 8.047 8.361 -0.314 RESID 53 (N): N 118.184 118.184 117.278 0.906 RESID 53 (N): C 178.149 178.149 177.396 0.753 RESID 53 (N): CA 56.040 56.040 56.601 -0.561 RESID 53 (N): CB 36.716 36.716 38.870 -2.154 RESID 53 (N): H 8.598 8.598 8.394 0.204 RESID 54 (T): N 120.221 120.221 118.036 2.185 RESID 54 (T): C 177.093 177.093 176.893 0.200 RESID 54 (T): CA 66.747 66.747 66.747 -0.000 RESID 54 (T): CB 67.605 67.605 68.603 -0.998 RESID 54 (T): H 8.376 8.376 8.074 0.302 RESID 55 (M): N 120.351 120.351 119.882 0.469 RESID 55 (M): C 179.471 179.471 178.914 0.557 RESID 55 (M): CA 59.922 59.922 57.748 2.174 RESID 55 (M): CB 32.091 32.091 31.792 0.299 RESID 55 (M): H 7.899 7.899 7.956 -0.057 RESID 56 (L): N 121.056 121.056 119.777 1.279 RESID 56 (L): C 178.977 178.977 179.525 -0.548 RESID 56 (L): CA 57.792 57.792 57.405 0.387 RESID 56 (L): CB 40.223 40.223 41.400 -1.177 RESID 56 (L): H 8.531 8.531 8.054 0.477 RESID 57 (N): N 116.462 116.462 118.349 -1.887 RESID 57 (N): C 177.102 177.102 177.970 -0.868 RESID 57 (N): CA 54.773 54.773 56.207 -1.434 RESID 57 (N): CB 37.592 37.592 38.569 -0.977 RESID 57 (N): H 8.376 8.376 8.618 -0.242 RESID 58 (T): N 111.759 111.759 116.102 -4.343 RESID 58 (T): C 174.958 174.958 175.554 -0.596 RESID 58 (T): CA 63.640 63.640 65.949 -2.309 RESID 58 (T): CB 69.069 69.069 69.328 -0.259 RESID 58 (T): H 7.485 7.485 7.765 -0.280 RESID 59 (V): N 120.111 120.111 114.947 5.164 RESID 59 (V): C 175.994 175.994 176.298 -0.304 RESID 59 (V): CA 62.564 62.564 60.236 2.328 RESID 59 (V): CB 30.523 30.523 31.638 -1.115 RESID 59 (V): H 7.304 7.304 7.526 -0.222 RESID 60 (G): N 113.268 113.268 110.654 2.614 RESID 60 (G): C 174.472 174.472 175.292 -0.820 RESID 60 (G): CA 44.892 44.892 47.221 -2.329 RESID 60 (G): H 8.192 8.192 7.529 0.663 RESID 61 (G): N 108.982 108.982 107.921 1.061 RESID 61 (G): C 173.931 173.931 175.331 -1.400 RESID 61 (G): CA 44.891 44.891 45.855 -0.964 RESID 61 (G): H 8.208 8.208 8.253 -0.045 RESID 62 (H): N 119.366 119.366 122.445 -3.079 RESID 62 (H): CA 55.375 55.375 55.947 -0.571 RESID 62 (H): CB 28.338 28.338 28.117 0.221 RESID 62 (H): H 8.250 8.250 7.683 0.567 RESID 63 (Q): N 120.109 120.109 124.280 -4.171 RESID 63 (Q): C 178.616 178.616 177.513 1.103 RESID 63 (Q): CA 60.120 60.120 59.653 0.467 RESID 63 (Q): CB 27.520 27.520 28.880 -1.360 RESID 63 (Q): H 8.314 8.314 7.905 0.409 RESID 64 (A): N 122.074 122.074 121.789 0.285 RESID 64 (A): C 180.645 180.645 178.818 1.827 RESID 64 (A): CA 54.781 54.781 54.794 -0.013 RESID 64 (A): CB 16.830 16.830 17.900 -1.070 RESID 64 (A): H 8.641 8.641 8.433 0.208 RESID 65 (A): N 122.037 122.037 120.471 1.566 RESID 65 (A): C 179.165 179.165 178.866 0.299 RESID 65 (A): CA 54.300 54.300 54.802 -0.502 RESID 65 (A): CB 17.403 17.403 18.332 -0.929 RESID 65 (A): H 7.947 7.947 7.999 -0.052 RESID 66 (M): N 115.905 115.905 118.802 -2.897 RESID 66 (M): C 179.427 179.427 178.236 1.191 RESID 66 (M): CA 56.210 56.210 58.023 -1.813 RESID 66 (M): CB 29.680 29.680 31.893 -2.213 RESID 66 (M): H 8.328 8.328 8.479 -0.151 RESID 67 (Q): N 120.620 120.620 119.671 0.949 RESID 67 (Q): C 178.381 178.381 178.403 -0.022 RESID 67 (Q): CA 58.494 58.494 58.796 -0.302 RESID 67 (Q): CB 26.902 26.902 28.194 -1.292 RESID 67 (Q): H 8.177 8.177 8.168 0.009 RESID 68 (M): N 119.708 119.708 118.698 1.010 RESID 68 (M): C 179.669 179.669 178.878 0.791 RESID 68 (M): CA 58.422 58.422 57.879 0.543 RESID 68 (M): CB 31.717 31.717 31.876 -0.159 RESID 68 (M): H 7.565 7.565 7.702 -0.137 RESID 69 (L): N 123.233 123.233 121.175 2.058 RESID 69 (L): C 178.454 178.454 178.312 0.142 RESID 69 (L): CA 58.509 58.509 58.628 -0.119 RESID 69 (L): CB 40.712 40.712 41.562 -0.850 RESID 69 (L): H 8.292 8.292 8.439 -0.147 RESID 70 (K): N 119.545 119.545 120.156 -0.611 RESID 70 (K): C 178.891 178.891 178.535 0.356 RESID 70 (K): CA 59.369 59.369 60.354 -0.985 RESID 70 (K): CB 30.800 30.800 32.178 -1.378 RESID 70 (K): H 8.309 8.309 8.304 0.005 RESID 71 (E): N 119.052 119.052 118.316 0.736 RESID 71 (E): C 179.463 179.463 179.068 0.395 RESID 71 (E): CA 59.085 59.085 59.486 -0.401 RESID 71 (E): CB 28.395 28.395 29.427 -1.032 RESID 71 (E): H 8.167 8.167 7.861 0.306 RESID 72 (T): N 117.959 117.959 117.469 0.490 RESID 72 (T): C 175.916 175.916 176.632 -0.716 RESID 72 (T): CA 66.929 66.929 67.028 -0.100 RESID 72 (T): CB 68.245 68.245 68.773 -0.528 RESID 72 (T): H 7.798 7.798 7.735 0.063 RESID 73 (I): N 122.304 122.304 121.864 0.440 RESID 73 (I): C 176.862 176.862 177.566 -0.704 RESID 73 (I): CA 65.578 65.578 65.584 -0.006 RESID 73 (I): CB 37.005 37.005 37.917 -0.912 RESID 73 (I): H 8.264 8.264 8.503 -0.239 RESID 74 (N): N 116.969 116.969 117.657 -0.688 RESID 74 (N): C 178.642 178.642 177.311 1.331 RESID 74 (N): CA 55.608 55.608 56.496 -0.888 RESID 74 (N): CB 36.993 36.993 38.356 -1.363 RESID 74 (N): H 8.168 8.168 8.508 -0.340 RESID 75 (E): N 122.119 122.119 120.249 1.870 RESID 75 (E): C 179.549 179.549 178.711 0.838 RESID 75 (E): CA 58.922 58.922 59.573 -0.651 RESID 75 (E): CB 28.408 28.408 29.570 -1.162 RESID 75 (E): H 7.917 7.917 7.887 0.030 RESID 76 (E): N 120.864 120.864 119.045 1.819 RESID 76 (E): C 179.419 179.419 178.553 0.866 RESID 76 (E): CA 57.666 57.666 58.220 -0.554 RESID 76 (E): CB 26.090 26.090 28.264 -2.174 RESID 76 (E): H 8.093 8.093 8.078 0.015 RESID 77 (A): N 124.313 124.313 121.290 3.023 RESID 77 (A): C 178.886 178.886 179.590 -0.704 RESID 77 (A): CA 54.409 54.409 54.864 -0.455 RESID 77 (A): CB 16.646 16.646 17.981 -1.335 RESID 77 (A): H 8.252 8.252 7.922 0.330 RESID 78 (A): N 119.677 119.677 120.486 -0.809 RESID 78 (A): C 181.363 181.363 179.241 2.122 RESID 78 (A): CA 54.216 54.216 55.041 -0.825 RESID 78 (A): CB 16.780 16.780 18.201 -1.421 RESID 78 (A): H 7.448 7.448 7.687 -0.239 RESID 79 (E): N 121.439 121.439 119.708 1.731 RESID 79 (E): C 178.435 178.435 178.368 0.067 RESID 79 (E): CA 58.108 58.108 58.847 -0.739 RESID 79 (E): CB 28.086 28.086 29.767 -1.681 RESID 79 (E): H 7.703 7.703 7.591 0.112 RESID 80 (W): N 121.542 121.542 122.292 -0.750 RESID 80 (W): C 179.638 179.638 178.278 1.360 RESID 80 (W): CA 61.332 61.332 60.885 0.447 RESID 80 (W): CB 28.839 28.839 29.843 -1.004 RESID 80 (W): H 8.403 8.403 8.794 -0.391 RESID 81 (D): N 120.032 120.032 118.785 1.247 RESID 81 (D): C 178.560 178.560 178.231 0.329 RESID 81 (D): CA 57.136 57.136 56.883 0.254 RESID 81 (D): CB 38.998 38.998 40.535 -1.536 RESID 81 (D): H 8.160 8.160 8.201 -0.041 RESID 82 (R): N 121.010 121.010 119.184 1.826 RESID 82 (R): C 178.218 178.218 178.427 -0.209 RESID 82 (R): CA 58.773 58.773 57.938 0.835 RESID 82 (R): CB 29.634 29.634 29.974 -0.340 RESID 82 (R): H 7.773 7.773 7.372 0.401 RESID 83 (L): N 117.073 117.073 117.991 -0.918 RESID 83 (L): C 176.303 176.303 177.371 -1.068 RESID 83 (L): CA 54.728 54.728 56.028 -1.300 RESID 83 (L): CB 41.595 41.595 42.501 -0.906 RESID 83 (L): H 7.524 7.524 7.802 -0.278 RESID 84 (H): N 117.332 117.332 115.511 1.821 RESID 84 (H): CA 52.667 52.667 52.692 -0.025 RESID 84 (H): CB 26.492 26.492 29.239 -2.747 RESID 84 (H): H 7.605 7.605 7.817 -0.212 RESID 85 (P): C 177.121 177.121 176.706 0.415 RESID 85 (P): CA 62.693 62.693 62.713 -0.020 RESID 85 (P): CB 30.970 30.970 32.373 -1.403 RESID 86 (V): N 121.026 121.026 122.684 -1.658 RESID 86 (V): C 176.285 176.285 175.664 0.621 RESID 86 (V): CA 61.702 61.702 62.739 -1.037 RESID 86 (V): CB 31.980 31.980 32.452 -0.472 RESID 86 (V): H 8.128 8.128 8.356 -0.228 RESID 87 (H): N 125.331 125.331 127.745 -2.414 RESID 87 (H): CA 55.413 55.413 55.253 0.160 RESID 87 (H): CB 29.192 29.192 31.129 -1.937 RESID 87 (H): H 8.764 8.764 8.771 -0.007 RESID 88 (A): N 127.669 127.669 129.272 -1.603 RESID 88 (A): C 177.486 177.486 178.034 -0.548 RESID 88 (A): CA 51.838 51.838 52.398 -0.560 RESID 88 (A): CB 18.382 18.382 19.423 -1.041 RESID 88 (A): H 8.390 8.390 8.744 -0.354 RESID 89 (G): N 109.329 109.329 108.773 0.556 RESID 89 (G): C 171.236 171.236 172.776 -1.540 RESID 89 (G): CA 43.948 43.948 44.240 -0.292 RESID 89 (G): H 7.941 7.941 8.187 -0.246 RESID 90 (P): C 176.958 176.958 176.068 0.890 RESID 90 (P): CA 62.511 62.511 62.737 -0.226 RESID 90 (P): CB 31.228 31.228 32.402 -1.174 RESID 91 (I): N 122.182 122.182 116.474 5.708 RESID 91 (I): C 175.783 175.783 175.750 0.033 RESID 91 (I): CA 59.715 59.715 59.893 -0.178 RESID 91 (I): CB 37.690 37.690 38.998 -1.308 RESID 91 (I): H 8.241 8.241 7.977 0.264 RESID 92 (A): N 130.752 130.752 129.527 1.225 RESID 92 (A): C 175.049 175.049 177.376 -2.327 RESID 92 (A): CA 50.053 50.053 50.555 -0.502 RESID 92 (A): CB 17.025 17.025 18.292 -1.267 RESID 92 (A): H 8.263 8.263 8.325 -0.062 RESID 93 (P): C 178.175 178.175 177.218 0.957 RESID 93 (P): CA 63.531 63.531 64.533 -1.002 RESID 93 (P): CB 30.598 30.598 31.827 -1.229 RESID 94 (G): N 112.274 112.274 104.399 7.875 RESID 94 (G): C 174.269 174.269 173.664 0.605 RESID 94 (G): CA 44.950 44.950 44.876 0.074 RESID 94 (G): H 8.613 8.613 8.203 0.410 RESID 95 (Q): N 120.049 120.049 118.719 1.330 RESID 95 (Q): C 175.195 175.195 174.901 0.294 RESID 95 (Q): CA 54.181 54.181 54.730 -0.549 RESID 95 (Q): CB 28.964 28.964 31.187 -2.223 RESID 95 (Q): H 7.788 7.788 7.854 -0.066 RESID 96 (M): N 121.542 121.542 120.811 0.731 RESID 96 (M): C 176.075 176.075 175.323 0.752 RESID 96 (M): CA 54.302 54.302 53.361 0.941 RESID 96 (M): CB 33.487 33.487 34.894 -1.407 RESID 96 (M): H 8.414 8.414 8.320 0.094 RESID 97 (R): N 123.895 123.895 126.488 -2.593 RESID 97 (R): C 174.886 174.886 175.697 -0.811 RESID 97 (R): CA 54.851 54.851 56.609 -1.758 RESID 97 (R): CB 29.102 29.102 31.574 -2.472 RESID 97 (R): H 8.668 8.668 8.545 0.123 RESID 98 (E): N 123.454 123.454 125.046 -1.592 RESID 98 (E): C 174.698 174.698 174.767 -0.069 RESID 98 (E): CA 53.934 53.934 53.847 0.086 RESID 98 (E): CB 28.870 28.870 29.493 -0.623 RESID 98 (E): H 8.640 8.640 8.785 -0.145 RESID 99 (P): C 177.310 177.310 176.693 0.617 RESID 99 (P): CA 62.255 62.255 62.145 0.110 RESID 100 (R): N 122.249 122.249 120.449 1.800 RESID 100 (R): C 178.541 178.541 178.527 0.014 RESID 100 (R): CA 52.791 52.791 53.882 -1.091 RESID 100 (R): CB 29.651 29.651 31.222 -1.571 RESID 100 (R): H 9.705 9.705 8.484 1.221 RESID 101 (G): N 117.171 117.171 109.020 8.151 RESID 101 (G): C 176.082 176.082 176.036 0.046 RESID 101 (G): CA 47.978 47.978 47.407 0.571 RESID 101 (G): H 11.576 11.576 9.128 2.448 RESID 102 (S): N 115.107 115.107 115.533 -0.426 RESID 102 (S): C 176.928 176.928 175.811 1.117 RESID 102 (S): CA 60.505 60.505 60.999 -0.494 RESID 102 (S): CB 61.273 61.273 62.317 -1.044 RESID 102 (S): H 9.200 9.200 8.422 0.778 RESID 103 (D): N 123.327 123.327 123.820 -0.493 RESID 103 (D): C 179.792 179.792 178.074 1.718 RESID 103 (D): CA 56.436 56.436 57.032 -0.596 RESID 103 (D): CB 40.660 40.660 40.413 0.247 RESID 103 (D): H 7.313 7.313 7.376 -0.063 RESID 104 (I): N 126.089 126.089 119.060 7.029 RESID 104 (I): C 172.708 172.708 176.561 -3.853 RESID 104 (I): CA 65.268 65.268 64.062 1.206 RESID 104 (I): CB 35.733 35.733 37.502 -1.770 RESID 104 (I): H 7.376 7.376 7.507 -0.131 RESID 105 (A): N 112.574 112.574 118.377 -5.803 RESID 105 (A): C 177.245 177.245 177.086 0.159 RESID 105 (A): CA 50.158 50.158 51.660 -1.502 RESID 105 (A): CB 17.583 17.583 19.267 -1.684 RESID 105 (A): H 6.905 6.905 7.622 -0.718 RESID 106 (G): N 102.545 102.545 105.731 -3.186 RESID 106 (G): C 173.806 173.806 175.479 -1.673 RESID 106 (G): CA 44.935 44.935 46.114 -1.179 RESID 106 (G): H 6.901 6.901 7.421 -0.520 RESID 107 (T): N 113.545 113.545 115.423 -1.878 RESID 107 (T): C 176.994 176.994 175.836 1.158 RESID 107 (T): CA 63.491 63.491 65.201 -1.710 RESID 107 (T): CB 68.163 68.163 68.891 -0.728 RESID 107 (T): H 8.167 8.167 7.849 0.318 RESID 108 (T): N 106.587 106.587 112.189 -5.602 RESID 108 (T): C 173.286 173.286 174.179 -0.893 RESID 108 (T): CA 60.644 60.644 61.552 -0.908 RESID 108 (T): CB 68.841 68.841 69.915 -1.074 RESID 108 (T): H 7.078 7.078 7.659 -0.581 RESID 109 (S): N 112.545 112.545 117.094 -4.549 RESID 109 (S): C 174.072 174.072 173.631 0.441 RESID 109 (S): CA 53.759 53.759 57.002 -3.243 RESID 109 (S): CB 65.925 65.925 65.661 0.264 RESID 109 (S): H 7.063 7.063 7.748 -0.685 RESID 110 (T): N 113.000 113.000 115.146 -2.146 RESID 110 (T): C 175.876 175.876 175.530 0.346 RESID 110 (T): CA 59.109 59.109 60.331 -1.222 RESID 110 (T): CB 70.769 70.769 70.044 0.725 RESID 110 (T): H 8.787 8.787 8.413 0.374 RESID 111 (L): N 122.955 122.955 123.475 -0.520 RESID 111 (L): C 178.190 178.190 178.348 -0.158 RESID 111 (L): CA 57.509 57.509 58.736 -1.227 RESID 111 (L): CB 39.984 39.984 41.307 -1.323 RESID 111 (L): H 8.744 8.744 8.554 0.190 RESID 112 (Q): N 116.038 116.038 117.079 -1.041 RESID 112 (Q): C 179.694 179.694 178.527 1.167 RESID 112 (Q): CA 59.104 59.104 59.540 -0.436 RESID 112 (Q): CB 26.831 26.831 27.805 -0.974 RESID 112 (Q): H 8.087 8.087 8.826 -0.739 RESID 113 (E): N 121.141 121.141 119.976 1.165 RESID 113 (E): C 177.739 177.739 179.070 -1.331 RESID 113 (E): CA 58.363 58.363 59.105 -0.742 RESID 113 (E): CB 28.268 28.268 29.132 -0.864 RESID 113 (E): H 7.597 7.597 7.676 -0.079 RESID 114 (Q): N 118.191 118.191 119.393 -1.202 RESID 114 (Q): C 178.242 178.242 178.674 -0.432 RESID 114 (Q): CA 59.584 59.584 59.478 0.106 RESID 114 (Q): CB 26.944 26.944 28.994 -2.050 RESID 114 (Q): H 7.939 7.939 8.187 -0.248 RESID 115 (I): N 118.450 118.450 120.055 -1.605 RESID 115 (I): C 179.560 179.560 178.165 1.395 RESID 115 (I): CA 65.128 65.128 64.991 0.137 RESID 115 (I): CB 37.374 37.374 37.741 -0.367 RESID 115 (I): H 8.568 8.568 8.675 -0.107 RESID 116 (G): N 111.333 111.333 108.238 3.095 RESID 116 (G): C 176.068 176.068 175.586 0.482 RESID 116 (G): CA 46.753 46.753 46.819 -0.066 RESID 116 (G): H 8.096 8.096 8.120 -0.024 RESID 117 (W): N 121.898 121.898 121.056 0.842 RESID 117 (W): C 178.922 178.922 178.200 0.722 RESID 117 (W): CA 61.621 61.621 58.745 2.876 RESID 117 (W): CB 26.857 26.857 29.487 -2.630 RESID 117 (W): H 8.209 8.209 7.824 0.385 RESID 118 (M): N 116.542 116.542 118.052 -1.510 RESID 118 (M): C 177.388 177.388 177.308 0.080 RESID 118 (M): CA 59.236 59.236 57.838 1.398 RESID 118 (M): CB 33.926 33.926 32.496 1.430 RESID 118 (M): H 8.444 8.444 8.367 0.077 RESID 119 (T): N 105.059 105.059 108.563 -3.504 RESID 119 (T): C 173.698 173.698 174.561 -0.863 RESID 119 (T): CA 60.733 60.733 61.536 -0.803 RESID 119 (T): CB 69.513 69.513 69.134 0.379 RESID 119 (T): H 7.846 7.846 7.813 0.033 RESID 120 (H): N 123.771 123.771 122.793 0.978 RESID 120 (H): CA 56.833 56.833 56.531 0.302 RESID 120 (H): CB 28.064 28.064 31.191 -3.127 RESID 120 (H): H 7.164 7.164 7.816 -0.652 RESID 121 (N): N 119.903 119.903 119.911 -0.008 RESID 121 (N): C 172.676 172.676 173.482 -0.806 RESID 121 (N): CA 48.856 48.856 50.340 -1.484 RESID 121 (N): CB 39.097 39.097 38.831 0.266 RESID 121 (N): H 7.343 7.343 7.396 -0.053 RESID 123 (P): C 177.534 177.534 176.046 1.488 RESID 123 (P): CA 63.741 63.741 63.316 0.425 RESID 123 (P): CB 31.775 31.775 32.283 -0.508 RESID 124 (I): N 122.849 122.849 122.057 0.792 RESID 124 (I): C 176.283 176.283 174.784 1.499 RESID 124 (I): CA 58.730 58.730 57.222 1.508 RESID 124 (I): CB 37.233 37.233 38.048 -0.815 RESID 124 (I): H 8.169 8.169 8.627 -0.458 RESID 125 (P): C 176.868 176.868 178.034 -1.166 RESID 125 (P): CA 62.385 62.385 62.199 0.186 RESID 125 (P): CB 27.782 27.782 29.530 -1.748 RESID 126 (V): N 116.294 116.294 116.923 -0.629 RESID 126 (V): C 176.590 176.590 177.036 -0.446 RESID 126 (V): CA 65.363 65.363 65.708 -0.345 RESID 126 (V): CB 29.835 29.835 30.905 -1.071 RESID 126 (V): H 8.970 8.970 8.054 0.916 RESID 127 (G): N 106.447 106.447 108.420 -1.973 RESID 127 (G): C 174.703 174.703 175.565 -0.862 RESID 127 (G): CA 46.749 46.749 47.245 -0.496 RESID 127 (G): H 7.652 7.652 8.642 -0.990 RESID 128 (E): N 121.623 121.623 122.132 -0.509 RESID 128 (E): C 179.564 179.564 178.943 0.621 RESID 128 (E): CA 57.803 57.803 59.128 -1.325 RESID 128 (E): CB 28.431 28.431 29.438 -1.007 RESID 128 (E): H 7.487 7.487 7.517 -0.030 RESID 129 (I): N 121.512 121.512 120.304 1.208 RESID 129 (I): C 176.160 176.160 177.249 -1.089 RESID 129 (I): CA 64.812 64.812 64.959 -0.147 RESID 129 (I): CB 37.048 37.048 37.461 -0.412 RESID 129 (I): H 7.989 7.989 7.998 -0.009 RESID 130 (Y): N 117.173 117.173 119.420 -2.247 RESID 130 (Y): C 178.253 178.253 177.087 1.166 RESID 130 (Y): CA 55.781 55.781 59.932 -4.151 RESID 130 (Y): CB 35.821 35.821 37.828 -2.006 RESID 130 (Y): H 7.165 7.165 7.634 -0.469 RESID 131 (K): N 116.783 116.783 119.248 -2.465 RESID 131 (K): C 177.704 177.704 178.908 -1.204 RESID 131 (K): CA 59.987 59.987 59.723 0.264 RESID 131 (K): CB 31.065 31.065 32.133 -1.068 RESID 131 (K): H 7.893 7.893 7.778 0.115 RESID 132 (R): N 118.109 118.109 118.892 -0.783 RESID 132 (R): C 179.163 179.163 178.970 0.193 RESID 132 (R): CA 59.443 59.443 59.304 0.139 RESID 132 (R): CB 28.311 28.311 29.641 -1.330 RESID 132 (R): H 7.444 7.444 7.823 -0.379 RESID 133 (W): N 122.208 122.208 119.743 2.465 RESID 133 (W): C 178.412 178.412 178.778 -0.366 RESID 133 (W): CA 57.982 57.982 58.875 -0.893 RESID 133 (W): CB 28.473 28.473 28.380 0.093 RESID 133 (W): H 7.848 7.848 7.631 0.217 RESID 134 (I): N 119.377 119.377 119.620 -0.243 RESID 134 (I): C 178.229 178.229 178.424 -0.195 RESID 134 (I): CA 64.967 64.967 63.554 1.413 RESID 134 (I): CB 36.899 36.899 36.578 0.321 RESID 134 (I): H 8.366 8.366 7.957 0.409 RESID 135 (I): N 121.583 121.583 120.031 1.552 RESID 135 (I): C 178.458 178.458 178.179 0.279 RESID 135 (I): CA 65.759 65.759 65.712 0.047 RESID 135 (I): CB 36.560 36.560 37.588 -1.028 RESID 135 (I): H 8.721 8.721 8.125 0.596 RESID 136 (L): N 122.910 122.910 119.852 3.058 RESID 136 (L): C 180.667 180.667 179.289 1.378 RESID 136 (L): CA 58.390 58.390 58.054 0.336 RESID 136 (L): CB 40.278 40.278 41.273 -0.995 RESID 136 (L): H 8.195 8.195 8.257 -0.062 RESID 137 (G): N 108.295 108.295 107.104 1.191 RESID 137 (G): C 175.559 175.559 176.064 -0.505 RESID 137 (G): CA 47.061 47.061 47.050 0.011 RESID 137 (G): H 8.105 8.105 7.960 0.145 RESID 138 (L): N 123.082 123.082 122.573 0.509 RESID 138 (L): C 178.850 178.850 178.680 0.170 RESID 138 (L): CA 57.568 57.568 57.770 -0.202 RESID 138 (L): CB 40.986 40.986 41.536 -0.550 RESID 138 (L): H 9.333 9.333 8.331 1.002 RESID 139 (N): N 117.938 117.938 117.664 0.274 RESID 139 (N): C 177.742 177.742 177.551 0.191 RESID 139 (N): CA 56.583 56.583 56.334 0.249 RESID 139 (N): CB 38.574 38.574 38.164 0.410 RESID 139 (N): H 8.607 8.607 8.350 0.257 RESID 140 (K): N 119.634 119.634 119.983 -0.349 RESID 140 (K): C 178.941 178.941 179.215 -0.274 RESID 140 (K): CA 59.532 59.532 59.496 0.036 RESID 140 (K): CB 31.590 31.590 32.426 -0.836 RESID 140 (K): H 7.489 7.489 7.581 -0.092 RESID 141 (I): N 120.495 120.495 119.991 0.504 RESID 141 (I): C 178.242 178.242 177.767 0.475 RESID 141 (I): CA 64.715 64.715 65.266 -0.551 RESID 141 (I): CB 37.361 37.361 37.916 -0.555 RESID 141 (I): H 7.820 7.820 7.900 -0.080 RESID 142 (V): N 118.963 118.963 118.861 0.102 RESID 142 (V): C 178.837 178.837 177.667 1.170 RESID 142 (V): CA 65.102 65.102 65.625 -0.523 RESID 142 (V): CB 30.802 30.802 31.582 -0.780 RESID 142 (V): H 8.420 8.420 8.151 0.269 RESID 143 (R): N 118.110 118.110 117.435 0.675 RESID 143 (R): C 177.905 177.905 177.893 0.012 RESID 143 (R): CA 58.020 58.020 58.935 -0.915 RESID 143 (R): CB 29.103 29.103 30.264 -1.161 RESID 143 (R): H 7.513 7.513 7.832 -0.319 RESID 144 (M): N 118.063 118.063 115.446 2.617 RESID 144 (M): CA 57.002 57.002 56.702 0.300 RESID 144 (M): CB 31.937 31.937 33.270 -1.333 RESID 144 (M): H 7.708 7.708 7.645 0.063 RESID 150 (I): C 175.950 175.950 175.263 0.687 RESID 150 (I): CA 54.937 54.937 62.670 -7.734 RESID 151 (L): N 121.739 121.739 122.526 -0.787 RESID 151 (L): C 179.081 179.081 176.997 2.084 RESID 151 (L): CA 57.887 57.887 57.444 0.443 RESID 151 (L): CB 40.276 40.276 41.574 -1.298 RESID 151 (L): H 8.088 8.088 8.087 0.001 RESID 152 (D): N 116.919 116.919 115.509 1.410 RESID 152 (D): CA 54.733 54.733 53.523 1.210 RESID 152 (D): CB 37.577 37.577 40.978 -3.401 RESID 152 (D): H 8.280 8.280 8.180 0.100 RESID 154 (R): C 175.767 175.767 175.697 0.070 RESID 154 (R): CA 53.765 53.765 53.871 -0.106 RESID 154 (R): CB 31.828 31.828 32.264 -0.436 RESID 155 (Q): N 127.597 127.597 124.397 3.200 RESID 155 (Q): C 177.138 177.138 175.493 1.645 RESID 155 (Q): CA 55.402 55.402 55.774 -0.372 RESID 155 (Q): CB 26.369 26.369 29.543 -3.174 RESID 155 (Q): H 7.702 7.702 7.716 -0.014 RESID 156 (G): N 116.971 116.971 112.682 4.289 RESID 156 (G): C 173.487 173.487 175.016 -1.529 RESID 156 (G): CA 44.620 44.620 43.028 1.592 RESID 156 (G): H 9.766 9.766 8.489 1.277 RESID 157 (P): C 177.024 177.024 176.724 0.300 RESID 157 (P): CA 65.236 65.236 64.669 0.567 RESID 158 (K): N 115.398 115.398 114.141 1.257 RESID 158 (K): C 175.647 175.647 175.795 -0.148 RESID 158 (K): CA 53.552 53.552 54.498 -0.946 RESID 158 (K): CB 31.288 31.288 32.603 -1.315 RESID 158 (K): H 8.449 8.449 8.063 0.386 RESID 159 (E): N 126.015 126.015 122.192 3.823 RESID 159 (E): C 174.613 174.613 174.691 -0.078 RESID 159 (E): CA 53.094 53.094 53.332 -0.238 RESID 159 (E): CB 30.960 30.960 29.287 1.673 RESID 159 (E): H 6.965 6.965 7.551 -0.586 RESID 160 (P): C 177.549 177.549 177.267 0.282 RESID 160 (P): CA 62.981 62.981 63.193 -0.212 RESID 160 (P): CB 31.569 31.569 32.191 -0.622 RESID 161 (F): N 128.330 128.330 125.675 2.655 RESID 161 (F): C 176.802 176.802 177.133 -0.331 RESID 161 (F): CA 62.509 62.509 62.299 0.210 RESID 161 (F): CB 38.425 38.425 39.770 -1.345 RESID 161 (F): H 9.365 9.365 9.139 0.226 RESID 162 (R): N 115.935 115.935 118.723 -2.788 RESID 162 (R): C 177.306 177.306 177.381 -0.075 RESID 162 (R): CA 59.309 59.309 59.417 -0.108 RESID 162 (R): CB 28.973 28.973 29.606 -0.633 RESID 162 (R): H 8.955 8.955 8.393 0.562 RESID 163 (D): N 119.341 119.341 118.904 0.437 RESID 163 (D): C 178.200 178.200 177.820 0.380 RESID 163 (D): CA 56.673 56.673 56.709 -0.036 RESID 163 (D): CB 39.404 39.404 40.801 -1.397 RESID 163 (D): H 6.915 6.915 7.730 -0.815 RESID 164 (Y): N 124.517 124.517 121.485 3.032 RESID 164 (Y): C 176.010 176.010 177.104 -1.094 RESID 164 (Y): CA 59.022 59.022 61.118 -2.096 RESID 164 (Y): CB 37.334 37.334 38.119 -0.785 RESID 164 (Y): H 7.449 7.449 7.573 -0.124 RESID 165 (V): N 120.308 120.308 118.997 1.311 RESID 165 (V): C 177.809 177.809 177.851 -0.042 RESID 165 (V): CA 66.119 66.119 66.782 -0.663 RESID 165 (V): CB 30.516 30.516 31.042 -0.526 RESID 165 (V): H 8.233 8.233 7.990 0.243 RESID 166 (D): N 118.556 118.556 119.542 -0.986 RESID 166 (D): C 178.967 178.967 179.006 -0.039 RESID 166 (D): CA 57.397 57.397 57.450 -0.053 RESID 166 (D): CB 40.402 40.402 40.106 0.296 RESID 166 (D): H 7.477 7.477 7.786 -0.309 RESID 167 (R): N 119.305 119.305 119.805 -0.500 RESID 167 (R): C 179.130 179.130 178.658 0.472 RESID 167 (R): CA 59.632 59.632 59.291 0.341 RESID 167 (R): CB 29.301 29.301 30.226 -0.925 RESID 167 (R): H 7.763 7.763 7.887 -0.124 RESID 168 (F): N 124.615 124.615 121.758 2.857 RESID 168 (F): CA 61.879 61.879 61.592 0.287 RESID 168 (F): H 8.964 8.964 8.595 0.369 RESID 193 (N): C 175.073 175.073 173.914 1.159 RESID 193 (N): CA 52.412 52.412 52.757 -0.345 RESID 193 (N): CB 37.527 37.527 40.117 -2.590 RESID 194 (A): N 124.930 124.930 122.754 2.176 RESID 194 (A): C 175.707 175.707 176.898 -1.191 RESID 194 (A): CA 51.299 51.299 52.077 -0.778 RESID 194 (A): CB 17.885 17.885 19.547 -1.661 RESID 194 (A): H 7.170 7.170 7.447 -0.277 RESID 195 (N): N 119.594 119.594 119.671 -0.077 RESID 195 (N): C 172.979 172.979 175.293 -2.314 RESID 195 (N): CA 50.967 50.967 51.942 -0.975 RESID 195 (N): CB 34.808 34.808 37.265 -2.457 RESID 195 (N): H 8.983 8.983 8.368 0.615 RESID 196 (P): C 178.957 178.957 178.130 0.827 RESID 196 (P): CA 66.313 66.313 66.232 0.081 RESID 196 (P): CB 31.188 31.188 31.768 -0.580 RESID 197 (D): N 115.874 115.874 117.351 -1.477 RESID 197 (D): C 179.114 179.114 178.546 0.568 RESID 197 (D): CA 56.882 56.882 56.568 0.314 RESID 197 (D): CB 40.320 40.320 40.381 -0.061 RESID 197 (D): H 7.625 7.625 8.618 -0.993 RESID 198 (C): N 116.924 116.924 119.822 -2.898 RESID 198 (C): C 176.465 176.465 176.110 0.355 RESID 198 (C): CA 63.169 63.169 61.595 1.574 RESID 198 (C): CB 27.167 27.167 28.154 -0.987 RESID 198 (C): H 8.464 8.464 9.203 -0.739 RESID 199 (K): N 122.133 122.133 120.849 1.284 RESID 199 (K): C 178.115 178.115 178.522 -0.407 RESID 199 (K): CA 60.964 60.964 60.026 0.938 RESID 199 (K): CB 31.361 31.361 32.246 -0.885 RESID 199 (K): H 9.412 9.412 8.482 0.930 RESID 200 (T): N 113.262 113.262 114.952 -1.690 RESID 200 (T): C 176.415 176.415 176.572 -0.157 RESID 200 (T): CA 66.219 66.219 66.356 -0.137 RESID 200 (T): CB 68.297 68.297 68.559 -0.262 RESID 200 (T): H 7.494 7.494 7.566 -0.072 RESID 201 (I): N 122.732 122.732 120.787 1.945 RESID 201 (I): C 178.415 178.415 178.251 0.164 RESID 201 (I): CA 63.967 63.967 64.156 -0.189 RESID 201 (I): CB 37.242 37.242 37.840 -0.598 RESID 201 (I): H 6.728 6.728 7.093 -0.365 RESID 202 (L): N 119.251 119.251 120.385 -1.134 RESID 202 (L): C 180.658 180.658 178.945 1.713 RESID 202 (L): CA 57.064 57.064 57.701 -0.637 RESID 202 (L): CB 40.987 40.987 41.426 -0.439 RESID 202 (L): H 8.385 8.385 8.462 -0.077 RESID 203 (K): N 119.240 119.240 118.566 0.674 RESID 203 (K): C 178.347 178.347 177.091 1.256 RESID 203 (K): CA 58.297 58.297 57.946 0.351 RESID 203 (K): CB 30.704 30.704 32.540 -1.836 RESID 203 (K): H 8.395 8.395 8.460 -0.065 RESID 204 (A): N 120.584 120.584 121.077 -0.493 RESID 204 (A): C 178.811 178.811 177.588 1.223 RESID 204 (A): CA 52.939 52.939 51.772 1.167 RESID 204 (A): CB 17.462 17.462 19.313 -1.851 RESID 204 (A): H 7.115 7.115 7.419 -0.304 RESID 205 (L): N 118.684 118.684 120.266 -1.582 RESID 205 (L): C 178.468 178.468 177.478 0.990 RESID 205 (L): CA 55.890 55.890 54.110 1.780 RESID 205 (L): CB 41.404 41.404 42.798 -1.394 RESID 205 (L): H 7.352 7.352 7.185 0.167 RESID 206 (G): N 104.984 104.984 107.550 -2.566 RESID 206 (G): C 171.732 171.732 174.626 -2.894 RESID 206 (G): CA 43.912 43.912 44.379 -0.467 RESID 206 (G): H 7.381 7.381 8.368 -0.987 RESID 207 (P): C 178.227 178.227 177.655 0.572 RESID 207 (P): CA 63.017 63.017 63.806 -0.789 RESID 207 (P): CB 30.945 30.945 32.032 -1.087 RESID 208 (G): N 110.320 110.320 106.507 3.813 RESID 208 (G): C 174.622 174.622 173.511 1.111 RESID 208 (G): CA 44.911 44.911 44.416 0.495 RESID 208 (G): H 8.686 8.686 8.289 0.397 RESID 209 (A): N 123.707 123.707 125.380 -1.673 RESID 209 (A): C 177.737 177.737 177.357 0.380 RESID 209 (A): CA 52.003 52.003 52.026 -0.023 RESID 209 (A): CB 18.744 18.744 19.471 -0.727 RESID 209 (A): H 7.150 7.150 7.852 -0.702 RESID 210 (T): N 113.619 113.619 114.292 -0.673 RESID 210 (T): C 175.876 175.876 175.915 -0.039 RESID 210 (T): CA 60.024 60.024 61.622 -1.598 RESID 210 (T): CB 70.901 70.901 70.142 0.759 RESID 210 (T): H 8.527 8.527 8.120 0.407 RESID 211 (L): N 122.955 122.955 124.140 -1.185 RESID 211 (L): C 179.156 179.156 179.138 0.018 RESID 211 (L): CA 57.708 57.708 58.749 -1.041 RESID 211 (L): CB 40.105 40.105 41.609 -1.504 RESID 211 (L): H 8.744 8.744 8.608 0.136 RESID 212 (E): N 117.895 117.895 119.266 -1.371 RESID 212 (E): C 179.562 179.562 178.816 0.746 RESID 212 (E): CA 59.890 59.890 59.740 0.150 RESID 212 (E): CB 28.175 28.175 29.261 -1.085 RESID 212 (E): H 8.475 8.475 8.808 -0.333 RESID 213 (E): N 120.952 120.952 119.278 1.674 RESID 213 (E): C 180.145 180.145 179.133 1.012 RESID 213 (E): CA 58.972 58.972 59.291 -0.319 RESID 213 (E): CB 28.702 28.702 29.606 -0.904 RESID 213 (E): H 7.697 7.697 7.585 0.112 RESID 214 (M): N 120.336 120.336 119.096 1.240 RESID 214 (M): C 177.479 177.479 178.408 -0.929 RESID 214 (M): CA 59.799 59.799 59.752 0.047 RESID 214 (M): CB 32.189 32.189 32.666 -0.477 RESID 214 (M): H 8.425 8.425 8.422 0.003 RESID 215 (M): N 117.288 117.288 119.284 -1.996 RESID 215 (M): C 179.727 179.727 178.137 1.590 RESID 215 (M): CA 58.940 58.940 58.639 0.301 RESID 215 (M): CB 31.779 31.779 32.011 -0.232 RESID 215 (M): H 8.724 8.724 8.415 0.309 RESID 216 (T): N 117.071 117.071 115.871 1.200 RESID 216 (T): C 176.723 176.723 177.150 -0.427 RESID 216 (T): CA 66.075 66.075 66.496 -0.421 RESID 216 (T): CB 68.086 68.086 68.524 -0.438 RESID 216 (T): H 8.249 8.249 7.980 0.269 RESID 217 (A): N 123.326 123.326 124.417 -1.091 RESID 217 (A): C 179.598 179.598 178.624 0.974 RESID 217 (A): CA 54.428 54.428 54.545 -0.117 RESID 217 (A): CB 18.026 18.026 18.422 -0.396 RESID 217 (A): H 7.888 7.888 8.153 -0.265 RESID 218 (C): N 111.345 111.345 116.296 -4.951 RESID 218 (C): C 175.569 175.569 174.205 1.364 RESID 218 (C): CA 59.945 59.945 58.038 1.907 RESID 218 (C): CB 27.627 27.627 27.277 0.350 RESID 218 (C): H 7.323 7.323 7.675 -0.352 RESID 219 (Q): N 122.489 122.489 121.700 0.789 RESID 219 (Q): C 176.515 176.515 176.480 0.035 RESID 219 (Q): CA 57.867 57.867 57.071 0.796 RESID 219 (Q): CB 27.685 27.685 28.173 -0.488 RESID 219 (Q): H 7.449 7.449 7.402 0.047 RESID 220 (G): N 109.961 109.961 113.575 -3.614 RESID 220 (G): C 174.537 174.537 174.001 0.536 RESID 220 (G): CA 44.908 44.908 45.323 -0.415 RESID 220 (G): H 8.537 8.537 8.717 -0.180 N HA C CA CB H RESID 3 (V): -0.322 ----- -0.385 -1.635 -2.081 -0.148 RESID 4 (Q): 1.284 ----- 1.324 0.436 -0.131 -0.161 RESID 5 (N): 3.384 ----- 0.333 -2.202 -1.036 -0.104 RESID 6 (L): -3.476 ----- 0.500 -0.163 -0.152 -0.569 RESID 7 (Q): -0.483 ----- -0.238 0.325 -0.682 -0.561 RESID 8 (G): 2.228 ----- 0.152 -0.131 ----- 0.442 RESID 9 (Q): 1.234 ----- -0.408 -1.219 -0.503 -0.165 RESID 10 (M): -1.347 ----- -0.327 -0.714 -0.852 -0.218 RESID 11 (V): -0.774 ----- -0.126 -0.503 -0.788 0.183 RESID 12 (H): -0.951 ----- ----- 0.568 1.169 -0.026 RESID 13 (Q): -0.295 ----- -0.665 -0.463 0.607 0.005 RESID 14 (A): -1.457 ----- 0.331 -0.635 -1.681 -0.196 RESID 15 (I): -0.884 ----- -1.315 0.066 -1.563 -0.054 RESID 16 (S): -0.259 ----- 0.187 -0.731 0.122 -0.033 RESID 17 (P): ----- ----- 0.525 -0.245 -0.680 ----- RESID 18 (R): -0.276 ----- 0.579 -0.157 -0.703 -0.699 RESID 19 (T): 1.387 ----- -0.867 -0.890 -0.844 -0.149 RESID 20 (L): -1.131 ----- -0.744 -0.470 -1.289 -0.663 RESID 21 (N): -1.308 ----- 0.019 -0.448 -0.641 0.231 RESID 22 (A): -0.981 ----- ----- -0.714 -0.717 -0.267 RESID 23 (W): ----- ----- -2.223 -1.971 ----- ----- RESID 24 (V): -1.149 ----- 0.775 0.376 -0.863 0.013 RESID 25 (K): -2.662 ----- 0.122 -1.109 -1.523 0.092 RESID 26 (V): ----- ----- -0.557 -1.355 ----- ----- RESID 27 (V): 1.510 ----- 1.560 -1.073 ----- -0.058 RESID 28 (E): 1.032 ----- -0.448 -0.516 -0.475 0.614 RESID 29 (E): -2.172 ----- -0.249 0.048 -0.509 -0.037 RESID 30 (K): -3.501 ----- 1.011 0.974 1.588 0.028 RESID 31 (A): 0.160 ----- -2.650 -1.815 -2.007 0.475 RESID 32 (F): -3.367 ----- 0.146 1.629 -1.514 -1.035 RESID 33 (S): -3.717 ----- -1.112 -1.096 -0.735 -0.483 RESID 34 (P): ----- ----- 0.093 0.415 -0.971 ----- RESID 35 (E): -0.979 ----- -1.199 -0.652 -0.092 -0.211 RESID 36 (V): -2.566 ----- -0.275 -1.188 -1.095 0.263 RESID 37 (I): -1.056 ----- 0.470 0.121 -1.468 -0.145 RESID 38 (P): ----- ----- 1.353 -1.081 -1.758 ----- RESID 39 (M): -0.827 ----- -1.086 0.096 -0.693 -0.592 RESID 40 (F): -0.081 ----- 1.300 -0.081 -1.302 -0.184 RESID 41 (S): -0.053 ----- -0.978 0.728 ----- 0.285 RESID 42 (A): -2.298 ----- 0.175 -0.556 -1.128 0.110 RESID 43 (L): ----- ----- -1.720 -1.344 ----- ----- RESID 44 (S): -2.851 ----- 1.340 -1.042 -0.039 -0.422 RESID 45 (E): 3.308 ----- 1.239 -0.010 -1.343 0.049 RESID 46 (G): 4.289 ----- 0.310 0.401 ----- 0.853 RESID 47 (A): -4.472 ----- 1.266 0.514 -0.089 -0.083 RESID 48 (T): -6.945 ----- 0.040 -0.930 0.528 0.407 RESID 49 (P): ----- ----- -1.491 0.408 -1.933 ----- RESID 50 (Q): -1.059 ----- 1.176 0.687 0.146 -0.050 RESID 51 (D): 0.212 ----- -0.830 -0.319 0.018 0.190 RESID 52 (L): 0.377 ----- 0.183 -0.480 -2.529 -0.314 RESID 53 (N): 0.906 ----- 0.753 -0.561 -2.154 0.204 RESID 54 (T): 2.185 ----- 0.200 -0.000 -0.998 0.302 RESID 55 (M): 0.469 ----- 0.557 2.174 0.299 -0.057 RESID 56 (L): 1.279 ----- -0.548 0.387 -1.177 0.477 RESID 57 (N): -1.887 ----- -0.868 -1.434 -0.977 -0.242 RESID 58 (T): -4.343 ----- -0.596 -2.309 -0.259 -0.280 RESID 59 (V): 5.164 ----- -0.304 2.328 -1.115 -0.222 RESID 60 (G): 2.614 ----- -0.820 -2.329 ----- 0.663 RESID 61 (G): 1.061 ----- -1.400 -0.964 ----- -0.045 RESID 62 (H): -3.079 ----- ----- -0.571 0.221 0.567 RESID 63 (Q): -4.171 ----- 1.103 0.467 -1.360 0.409 RESID 64 (A): 0.285 ----- 1.827 -0.013 -1.070 0.208 RESID 65 (A): 1.566 ----- 0.299 -0.502 -0.929 -0.052 RESID 66 (M): -2.897 ----- 1.191 -1.813 -2.213 -0.151 RESID 67 (Q): 0.949 ----- -0.022 -0.302 -1.292 0.009 RESID 68 (M): 1.010 ----- 0.791 0.543 -0.159 -0.137 RESID 69 (L): 2.058 ----- 0.142 -0.119 -0.850 -0.147 RESID 70 (K): -0.611 ----- 0.356 -0.985 -1.378 0.005 RESID 71 (E): 0.736 ----- 0.395 -0.401 -1.032 0.306 RESID 72 (T): 0.490 ----- -0.716 -0.100 -0.528 0.063 RESID 73 (I): 0.440 ----- -0.704 -0.006 -0.912 -0.239 RESID 74 (N): -0.688 ----- 1.331 -0.888 -1.363 -0.340 RESID 75 (E): 1.870 ----- 0.838 -0.651 -1.162 0.030 RESID 76 (E): 1.819 ----- 0.866 -0.554 -2.174 0.015 RESID 77 (A): 3.023 ----- -0.704 -0.455 -1.335 0.330 RESID 78 (A): -0.809 ----- 2.122 -0.825 -1.421 -0.239 RESID 79 (E): 1.731 ----- 0.067 -0.739 -1.681 0.112 RESID 80 (W): -0.750 ----- 1.360 0.447 -1.004 -0.391 RESID 81 (D): 1.247 ----- 0.329 0.254 -1.536 -0.041 RESID 82 (R): 1.826 ----- -0.209 0.835 -0.340 0.401 RESID 83 (L): -0.918 ----- -1.068 -1.300 -0.906 -0.278 RESID 84 (H): 1.821 ----- ----- -0.025 -2.747 -0.212 RESID 85 (P): ----- ----- 0.415 -0.020 -1.403 ----- RESID 86 (V): -1.658 ----- 0.621 -1.037 -0.472 -0.228 RESID 87 (H): -2.414 ----- ----- 0.160 -1.937 -0.007 RESID 88 (A): -1.603 ----- -0.548 -0.560 -1.041 -0.354 RESID 89 (G): 0.556 ----- -1.540 -0.292 ----- -0.246 RESID 90 (P): ----- ----- 0.890 -0.226 -1.174 ----- RESID 91 (I): 5.708 ----- 0.033 -0.178 -1.308 0.264 RESID 92 (A): 1.225 ----- -2.327 -0.502 -1.267 -0.062 RESID 93 (P): ----- ----- 0.957 -1.002 -1.229 ----- RESID 94 (G): 7.875 ----- 0.605 0.074 ----- 0.410 RESID 95 (Q): 1.330 ----- 0.294 -0.549 -2.223 -0.066 RESID 96 (M): 0.731 ----- 0.752 0.941 -1.407 0.094 RESID 97 (R): -2.593 ----- -0.811 -1.758 -2.472 0.123 RESID 98 (E): -1.592 ----- -0.069 0.086 -0.623 -0.145 RESID 99 (P): ----- ----- 0.617 0.110 ----- ----- RESID 100 (R): 1.800 ----- 0.014 -1.091 -1.571 1.221 RESID 101 (G): 8.151 ----- 0.046 0.571 ----- 2.448 RESID 102 (S): -0.426 ----- 1.117 -0.494 -1.044 0.778 RESID 103 (D): -0.493 ----- 1.718 -0.596 0.247 -0.063 RESID 104 (I): 7.029 ----- -3.853 1.206 -1.770 -0.131 RESID 105 (A): -5.803 ----- 0.159 -1.502 -1.684 -0.718 RESID 106 (G): -3.186 ----- -1.673 -1.179 ----- -0.520 RESID 107 (T): -1.878 ----- 1.158 -1.710 -0.728 0.318 RESID 108 (T): -5.602 ----- -0.893 -0.908 -1.074 -0.581 RESID 109 (S): -4.549 ----- 0.441 -3.243 0.264 -0.685 RESID 110 (T): -2.146 ----- 0.346 -1.222 0.725 0.374 RESID 111 (L): -0.520 ----- -0.158 -1.227 -1.323 0.190 RESID 112 (Q): -1.041 ----- 1.167 -0.436 -0.974 -0.739 RESID 113 (E): 1.165 ----- -1.331 -0.742 -0.864 -0.079 RESID 114 (Q): -1.202 ----- -0.432 0.106 -2.050 -0.248 RESID 115 (I): -1.605 ----- 1.395 0.137 -0.367 -0.107 RESID 116 (G): 3.095 ----- 0.482 -0.066 ----- -0.024 RESID 117 (W): 0.842 ----- 0.722 2.876 -2.630 0.385 RESID 118 (M): -1.510 ----- 0.080 1.398 1.430 0.077 RESID 119 (T): -3.504 ----- -0.863 -0.803 0.379 0.033 RESID 120 (H): 0.978 ----- ----- 0.302 -3.127 -0.652 RESID 121 (N): -0.008 ----- -0.806 -1.484 0.266 -0.053 RESID 123 (P): ----- ----- 1.488 0.425 -0.508 ----- RESID 124 (I): 0.792 ----- 1.499 1.508 -0.815 -0.458 RESID 125 (P): ----- ----- -1.166 0.186 -1.748 ----- RESID 126 (V): -0.629 ----- -0.446 -0.345 -1.071 0.916 RESID 127 (G): -1.973 ----- -0.862 -0.496 ----- -0.990 RESID 128 (E): -0.509 ----- 0.621 -1.325 -1.007 -0.030 RESID 129 (I): 1.208 ----- -1.089 -0.147 -0.412 -0.009 RESID 130 (Y): -2.247 ----- 1.166 -4.151 -2.006 -0.469 RESID 131 (K): -2.465 ----- -1.204 0.264 -1.068 0.115 RESID 132 (R): -0.783 ----- 0.193 0.139 -1.330 -0.379 RESID 133 (W): 2.465 ----- -0.366 -0.893 0.093 0.217 RESID 134 (I): -0.243 ----- -0.195 1.413 0.321 0.409 RESID 135 (I): 1.552 ----- 0.279 0.047 -1.028 0.596 RESID 136 (L): 3.058 ----- 1.378 0.336 -0.995 -0.062 RESID 137 (G): 1.191 ----- -0.505 0.011 ----- 0.145 RESID 138 (L): 0.509 ----- 0.170 -0.202 -0.550 1.002 RESID 139 (N): 0.274 ----- 0.191 0.249 0.410 0.257 RESID 140 (K): -0.349 ----- -0.274 0.036 -0.836 -0.092 RESID 141 (I): 0.504 ----- 0.475 -0.551 -0.555 -0.080 RESID 142 (V): 0.102 ----- 1.170 -0.523 -0.780 0.269 RESID 143 (R): 0.675 ----- 0.012 -0.915 -1.161 -0.319 RESID 144 (M): 2.617 ----- ----- 0.300 -1.333 0.063 RESID 150 (I): ----- ----- 0.687 -7.734 ----- ----- RESID 151 (L): -0.787 ----- 2.084 0.443 -1.298 0.001 RESID 152 (D): 1.410 ----- ----- 1.210 -3.401 0.100 RESID 154 (R): ----- ----- 0.070 -0.106 -0.436 ----- RESID 155 (Q): 3.200 ----- 1.645 -0.372 -3.174 -0.014 RESID 156 (G): 4.289 ----- -1.529 1.592 ----- 1.277 RESID 157 (P): ----- ----- 0.300 0.567 ----- ----- RESID 158 (K): 1.257 ----- -0.148 -0.946 -1.315 0.386 RESID 159 (E): 3.823 ----- -0.078 -0.238 1.673 -0.586 RESID 160 (P): ----- ----- 0.282 -0.212 -0.622 ----- RESID 161 (F): 2.655 ----- -0.331 0.210 -1.345 0.226 RESID 162 (R): -2.788 ----- -0.075 -0.108 -0.633 0.562 RESID 163 (D): 0.437 ----- 0.380 -0.036 -1.397 -0.815 RESID 164 (Y): 3.032 ----- -1.094 -2.096 -0.785 -0.124 RESID 165 (V): 1.311 ----- -0.042 -0.663 -0.526 0.243 RESID 166 (D): -0.986 ----- -0.039 -0.053 0.296 -0.309 RESID 167 (R): -0.500 ----- 0.472 0.341 -0.925 -0.124 RESID 168 (F): 2.857 ----- ----- 0.287 ----- 0.369 RESID 193 (N): ----- ----- 1.159 -0.345 -2.590 ----- RESID 194 (A): 2.176 ----- -1.191 -0.778 -1.661 -0.277 RESID 195 (N): -0.077 ----- -2.314 -0.975 -2.457 0.615 RESID 196 (P): ----- ----- 0.827 0.081 -0.580 ----- RESID 197 (D): -1.477 ----- 0.568 0.314 -0.061 -0.993 RESID 198 (C): -2.898 ----- 0.355 1.574 -0.987 -0.739 RESID 199 (K): 1.284 ----- -0.407 0.938 -0.885 0.930 RESID 200 (T): -1.690 ----- -0.157 -0.137 -0.262 -0.072 RESID 201 (I): 1.945 ----- 0.164 -0.189 -0.598 -0.365 RESID 202 (L): -1.134 ----- 1.713 -0.637 -0.439 -0.077 RESID 203 (K): 0.674 ----- 1.256 0.351 -1.836 -0.065 RESID 204 (A): -0.493 ----- 1.223 1.167 -1.851 -0.304 RESID 205 (L): -1.582 ----- 0.990 1.780 -1.394 0.167 RESID 206 (G): -2.566 ----- -2.894 -0.467 ----- -0.987 RESID 207 (P): ----- ----- 0.572 -0.789 -1.087 ----- RESID 208 (G): 3.813 ----- 1.111 0.495 ----- 0.397 RESID 209 (A): -1.673 ----- 0.380 -0.023 -0.727 -0.702 RESID 210 (T): -0.673 ----- -0.039 -1.598 0.759 0.407 RESID 211 (L): -1.185 ----- 0.018 -1.041 -1.504 0.136 RESID 212 (E): -1.371 ----- 0.746 0.150 -1.085 -0.333 RESID 213 (E): 1.674 ----- 1.012 -0.319 -0.904 0.112 RESID 214 (M): 1.240 ----- -0.929 0.047 -0.477 0.003 RESID 215 (M): -1.996 ----- 1.590 0.301 -0.232 0.309 RESID 216 (T): 1.200 ----- -0.427 -0.421 -0.438 0.269 RESID 217 (A): -1.091 ----- 0.974 -0.117 -0.396 -0.265 RESID 218 (C): -4.951 ----- 1.364 1.907 0.350 -0.352 RESID 219 (Q): 0.789 ----- 0.035 0.796 -0.488 0.047 RESID 220 (G): -3.614 ----- 0.536 -0.415 ----- -0.180 DATA CS_STAT_INFO N RMS: 2.430 ppm Count: 168 Average Difference: 0.033 +/- 2.437 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.989 ppm Count: 179 Average Difference: -0.088 +/- 0.988 ppm DATA CS_STAT_INFO CA RMS: 1.124 ppm Count: 188 Average Difference: 0.297 +/- 1.086 ppm DATA CS_STAT_INFO CB RMS: 1.302 ppm Count: 164 Average Difference: 0.942 +/- 0.902 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 168 Average Difference: 0.003 +/- 0.452 ppm ############################################################################ For conformer 47: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 119.748 2.049 RESID 2 (I): C 175.076 175.076 175.466 -0.390 RESID 2 (I): CA 60.065 60.065 60.434 -0.369 RESID 2 (I): CB 36.922 36.922 41.113 -4.191 RESID 2 (I): H 8.833 8.833 8.178 0.655 RESID 3 (V): N 123.386 123.386 126.560 -3.174 RESID 3 (V): C 173.600 173.600 173.285 0.315 RESID 3 (V): CA 58.889 58.889 59.441 -0.552 RESID 3 (V): CB 34.329 34.329 36.969 -2.640 RESID 3 (V): H 8.866 8.866 8.943 -0.077 RESID 4 (Q): N 122.509 122.509 124.699 -2.190 RESID 4 (Q): C 176.878 176.878 175.542 1.336 RESID 4 (Q): CA 54.598 54.598 54.557 0.041 RESID 4 (Q): CB 29.830 29.830 30.539 -0.709 RESID 4 (Q): H 8.295 8.295 8.465 -0.170 RESID 5 (N): N 124.919 124.919 123.070 1.849 RESID 5 (N): C 177.265 177.265 177.597 -0.332 RESID 5 (N): CA 50.735 50.735 53.895 -3.159 RESID 5 (N): CB 38.044 38.044 39.577 -1.533 RESID 5 (N): H 8.826 8.826 8.853 -0.027 RESID 6 (L): N 119.054 119.054 122.903 -3.849 RESID 6 (L): C 178.117 178.117 177.581 0.536 RESID 6 (L): CA 57.091 57.091 56.935 0.156 RESID 6 (L): CB 40.486 40.486 40.462 0.024 RESID 6 (L): H 8.122 8.122 8.626 -0.504 RESID 7 (Q): N 116.418 116.418 118.202 -1.784 RESID 7 (Q): C 176.219 176.219 176.630 -0.411 RESID 7 (Q): CA 55.744 55.744 55.675 0.069 RESID 7 (Q): CB 27.704 27.704 29.029 -1.325 RESID 7 (Q): H 7.508 7.508 8.767 -1.259 RESID 8 (G): N 108.195 108.195 105.760 2.435 RESID 8 (G): C 174.173 174.173 174.009 0.164 RESID 8 (G): CA 44.989 44.989 45.002 -0.013 RESID 8 (G): H 8.030 8.030 7.624 0.406 RESID 9 (Q): N 120.479 120.479 119.423 1.056 RESID 9 (Q): C 175.131 175.131 175.492 -0.361 RESID 9 (Q): CA 53.889 53.889 55.069 -1.181 RESID 9 (Q): CB 28.735 28.735 29.157 -0.422 RESID 9 (Q): H 7.856 7.856 8.037 -0.181 RESID 10 (M): N 121.290 121.290 122.750 -1.460 RESID 10 (M): C 175.928 175.928 176.687 -0.759 RESID 10 (M): CA 53.759 53.759 53.728 0.031 RESID 10 (M): CB 30.347 30.347 30.771 -0.424 RESID 10 (M): H 8.403 8.403 8.618 -0.215 RESID 11 (V): N 120.364 120.364 117.688 2.676 RESID 11 (V): C 174.208 174.208 174.701 -0.493 RESID 11 (V): CA 59.235 59.235 58.840 0.395 RESID 11 (V): CB 34.606 34.606 35.338 -0.732 RESID 11 (V): H 9.036 9.036 8.977 0.059 RESID 12 (H): N 121.877 121.877 119.295 2.582 RESID 12 (H): CA 56.827 56.827 54.039 2.788 RESID 12 (H): CB 31.713 31.713 30.479 1.234 RESID 12 (H): H 8.642 8.642 7.618 1.024 RESID 13 (Q): N 126.102 126.102 124.021 2.081 RESID 13 (Q): C 173.703 173.703 174.624 -0.921 RESID 13 (Q): CA 53.626 53.626 54.380 -0.754 RESID 13 (Q): CB 31.524 31.524 30.610 0.914 RESID 13 (Q): H 7.905 7.905 8.197 -0.292 RESID 14 (A): N 125.798 125.798 127.645 -1.847 RESID 14 (A): C 178.115 178.115 177.965 0.150 RESID 14 (A): CA 51.739 51.739 52.313 -0.574 RESID 14 (A): CB 18.009 18.009 19.551 -1.542 RESID 14 (A): H 8.248 8.248 8.359 -0.111 RESID 15 (I): N 121.853 121.853 121.921 -0.068 RESID 15 (I): C 174.670 174.670 176.571 -1.901 RESID 15 (I): CA 61.604 61.604 61.838 -0.234 RESID 15 (I): CB 37.613 37.613 38.036 -0.423 RESID 15 (I): H 8.207 8.207 8.458 -0.251 RESID 16 (S): N 123.681 123.681 123.125 0.556 RESID 16 (S): C 174.298 174.298 174.473 -0.175 RESID 16 (S): CA 55.823 55.823 57.562 -1.739 RESID 16 (S): CB 63.057 63.057 63.626 -0.569 RESID 16 (S): H 8.391 8.391 8.422 -0.031 RESID 17 (P): C 178.827 178.827 177.790 1.037 RESID 17 (P): CA 65.038 65.038 65.300 -0.262 RESID 17 (P): CB 31.142 31.142 31.731 -0.589 RESID 18 (R): N 116.467 116.467 116.373 0.094 RESID 18 (R): C 179.351 179.351 178.332 1.019 RESID 18 (R): CA 58.853 58.853 59.594 -0.741 RESID 18 (R): CB 28.926 28.926 29.196 -0.270 RESID 18 (R): H 7.914 7.914 8.668 -0.754 RESID 19 (T): N 119.838 119.838 118.371 1.467 RESID 19 (T): C 175.796 175.796 176.664 -0.868 RESID 19 (T): CA 65.919 65.919 66.519 -0.600 RESID 19 (T): CB 67.762 67.762 68.540 -0.778 RESID 19 (T): H 7.620 7.620 7.315 0.305 RESID 20 (L): N 121.383 121.383 122.064 -0.681 RESID 20 (L): C 178.591 178.591 179.331 -0.740 RESID 20 (L): CA 57.802 57.802 58.058 -0.256 RESID 20 (L): CB 40.426 40.426 41.661 -1.235 RESID 20 (L): H 7.963 7.963 8.536 -0.573 RESID 21 (N): N 116.284 116.284 117.623 -1.339 RESID 21 (N): C 177.526 177.526 177.726 -0.200 RESID 21 (N): CA 55.679 55.679 56.029 -0.350 RESID 21 (N): CB 37.657 37.657 37.813 -0.156 RESID 21 (N): H 8.518 8.518 8.349 0.169 RESID 22 (A): N 122.464 122.464 123.701 -1.237 RESID 22 (A): CA 54.486 54.486 55.176 -0.690 RESID 22 (A): CB 17.409 17.409 18.189 -0.780 RESID 22 (A): H 7.686 7.686 8.027 -0.341 RESID 23 (W): C 175.906 175.906 178.122 -2.216 RESID 23 (W): CA 58.118 58.118 60.232 -2.114 RESID 24 (V): N 118.364 118.364 118.054 0.310 RESID 24 (V): C 178.306 178.306 178.133 0.173 RESID 24 (V): CA 66.121 66.121 65.992 0.129 RESID 24 (V): CB 30.675 30.675 30.684 -0.009 RESID 24 (V): H 8.211 8.211 8.115 0.096 RESID 25 (K): N 118.058 118.058 121.497 -3.439 RESID 25 (K): C 178.704 178.704 178.838 -0.134 RESID 25 (K): CA 58.386 58.386 59.494 -1.108 RESID 25 (K): CB 30.792 30.792 32.484 -1.692 RESID 25 (K): H 7.664 7.664 7.589 0.075 RESID 26 (V): C 177.469 177.469 178.142 -0.673 RESID 26 (V): CA 65.601 65.601 66.864 -1.263 RESID 27 (V): N 120.450 120.450 119.324 1.126 RESID 27 (V): C 179.017 179.017 177.627 1.390 RESID 27 (V): CA 65.332 65.332 66.211 -0.879 RESID 27 (V): H 7.267 7.267 7.469 -0.202 RESID 28 (E): N 120.013 120.013 118.925 1.088 RESID 28 (E): C 178.548 178.548 178.924 -0.376 RESID 28 (E): CA 58.829 58.829 59.324 -0.495 RESID 28 (E): CB 28.996 28.996 29.503 -0.507 RESID 28 (E): H 8.152 8.152 7.525 0.627 RESID 29 (E): N 116.341 116.341 118.525 -2.184 RESID 29 (E): C 178.425 178.425 178.777 -0.352 RESID 29 (E): CA 58.074 58.074 58.099 -0.025 RESID 29 (E): CB 29.963 29.963 30.298 -0.335 RESID 29 (E): H 8.016 8.016 8.027 -0.011 RESID 30 (K): N 115.917 115.917 120.020 -4.103 RESID 30 (K): C 176.723 176.723 175.711 1.012 RESID 30 (K): CA 54.979 54.979 54.067 0.912 RESID 30 (K): CB 31.428 31.428 29.873 1.555 RESID 30 (K): H 8.305 8.305 8.302 0.003 RESID 31 (A): N 123.568 123.568 123.552 0.016 RESID 31 (A): C 174.002 174.002 176.997 -2.995 RESID 31 (A): CA 52.659 52.659 54.596 -1.938 RESID 31 (A): CB 16.561 16.561 18.203 -1.643 RESID 31 (A): H 7.776 7.776 7.327 0.449 RESID 32 (F): N 113.734 113.734 114.116 -0.382 RESID 32 (F): C 174.655 174.655 174.257 0.398 RESID 32 (F): CA 57.609 57.609 54.680 2.929 RESID 32 (F): CB 36.684 36.684 37.853 -1.169 RESID 32 (F): H 7.165 7.165 7.176 -0.011 RESID 33 (S): N 114.771 114.771 119.861 -5.090 RESID 33 (S): C 173.330 173.330 174.465 -1.135 RESID 33 (S): CA 56.575 56.575 57.954 -1.379 RESID 33 (S): CB 62.710 62.710 62.834 -0.124 RESID 33 (S): H 7.103 7.103 7.404 -0.301 RESID 34 (P): C 178.587 178.587 178.479 0.108 RESID 34 (P): CA 65.758 65.758 65.474 0.284 RESID 34 (P): CB 30.853 30.853 31.826 -0.973 RESID 35 (E): N 116.146 116.146 116.278 -0.132 RESID 35 (E): C 177.344 177.344 178.658 -1.314 RESID 35 (E): CA 58.325 58.325 59.054 -0.729 RESID 35 (E): CB 28.896 28.896 29.030 -0.134 RESID 35 (E): H 8.524 8.524 8.647 -0.123 RESID 36 (V): N 117.234 117.234 119.796 -2.562 RESID 36 (V): C 176.812 176.812 177.501 -0.689 RESID 36 (V): CA 64.662 64.662 66.429 -1.767 RESID 36 (V): CB 30.815 30.815 31.541 -0.726 RESID 36 (V): H 8.182 8.182 7.934 0.248 RESID 37 (I): N 119.576 119.576 120.319 -0.743 RESID 37 (I): C 175.364 175.364 174.882 0.482 RESID 37 (I): CA 67.294 67.294 67.247 0.047 RESID 37 (I): CB 34.073 34.073 35.546 -1.473 RESID 37 (I): H 7.438 7.438 7.531 -0.093 RESID 38 (P): C 180.208 180.208 179.048 1.160 RESID 38 (P): CA 64.949 64.949 65.943 -0.994 RESID 38 (P): CB 29.647 29.647 31.606 -1.959 RESID 39 (M): N 116.366 116.366 117.070 -0.704 RESID 39 (M): C 177.328 177.328 178.299 -0.971 RESID 39 (M): CA 57.774 57.774 57.867 -0.093 RESID 39 (M): CB 31.107 31.107 31.785 -0.678 RESID 39 (M): H 7.018 7.018 7.568 -0.550 RESID 40 (F): N 120.980 120.980 120.693 0.287 RESID 40 (F): C 178.739 178.739 177.119 1.620 RESID 40 (F): CA 61.458 61.458 61.501 -0.043 RESID 40 (F): CB 37.615 37.615 39.002 -1.387 RESID 40 (F): H 8.748 8.748 8.873 -0.125 RESID 41 (S): N 114.837 114.837 115.625 -0.788 RESID 41 (S): C 175.784 175.784 176.477 -0.693 RESID 41 (S): CA 61.979 61.979 61.310 0.669 RESID 41 (S): H 8.327 8.327 8.112 0.215 RESID 42 (A): N 122.409 122.409 125.429 -3.020 RESID 42 (A): C 180.423 180.423 180.262 0.161 RESID 42 (A): CA 54.191 54.191 54.622 -0.431 RESID 42 (A): CB 17.418 17.418 18.606 -1.188 RESID 42 (A): H 7.703 7.703 7.592 0.111 RESID 43 (L): C 176.663 176.663 178.152 -1.489 RESID 43 (L): CA 55.701 55.701 56.886 -1.185 RESID 44 (S): N 109.630 109.630 111.891 -2.261 RESID 44 (S): C 174.789 174.789 174.449 0.340 RESID 44 (S): CA 57.060 57.060 57.228 -0.168 RESID 44 (S): CB 62.801 62.801 62.403 0.398 RESID 44 (S): H 7.083 7.083 7.569 -0.486 RESID 45 (E): N 125.573 125.573 122.243 3.330 RESID 45 (E): C 178.209 178.209 177.152 1.057 RESID 45 (E): CA 57.828 57.828 57.554 0.274 RESID 45 (E): CB 28.286 28.286 29.384 -1.098 RESID 45 (E): H 7.005 7.005 7.111 -0.106 RESID 46 (G): N 115.883 115.883 111.189 4.694 RESID 46 (G): C 174.335 174.335 174.282 0.053 RESID 46 (G): CA 45.438 45.438 44.943 0.495 RESID 46 (G): H 9.218 9.218 8.437 0.781 RESID 47 (A): N 120.289 120.289 124.878 -4.589 RESID 47 (A): C 178.457 178.457 177.260 1.197 RESID 47 (A): CA 52.699 52.699 52.028 0.671 RESID 47 (A): CB 19.300 19.300 19.427 -0.127 RESID 47 (A): H 7.425 7.425 7.501 -0.076 RESID 48 (T): N 109.456 109.456 116.205 -6.749 RESID 48 (T): C 174.625 174.625 174.557 0.068 RESID 48 (T): CA 59.497 59.497 60.375 -0.878 RESID 48 (T): CB 68.913 68.913 68.277 0.636 RESID 48 (T): H 8.714 8.714 8.089 0.625 RESID 49 (P): C 176.943 176.943 178.587 -1.644 RESID 49 (P): CA 66.751 66.751 66.355 0.396 RESID 49 (P): CB 29.736 29.736 31.642 -1.907 RESID 50 (Q): N 116.430 116.430 117.242 -0.812 RESID 50 (Q): C 178.919 178.919 177.793 1.126 RESID 50 (Q): CA 59.693 59.693 59.166 0.527 RESID 50 (Q): CB 28.084 28.084 28.305 -0.221 RESID 50 (Q): H 8.343 8.343 7.925 0.418 RESID 51 (D): N 120.777 120.777 120.324 0.453 RESID 51 (D): C 178.224 178.224 179.012 -0.788 RESID 51 (D): CA 57.243 57.243 57.223 0.020 RESID 51 (D): CB 40.659 40.659 40.498 0.161 RESID 51 (D): H 7.911 7.911 7.603 0.308 RESID 52 (L): N 120.348 120.348 119.330 1.018 RESID 52 (L): C 178.982 178.982 178.900 0.082 RESID 52 (L): CA 57.719 57.719 57.975 -0.256 RESID 52 (L): CB 39.370 39.370 41.793 -2.423 RESID 52 (L): H 8.047 8.047 8.364 -0.317 RESID 53 (N): N 118.184 118.184 117.299 0.885 RESID 53 (N): C 178.149 178.149 177.488 0.661 RESID 53 (N): CA 56.040 56.040 55.846 0.195 RESID 53 (N): CB 36.716 36.716 37.337 -0.621 RESID 53 (N): H 8.598 8.598 8.445 0.153 RESID 54 (T): N 120.221 120.221 118.359 1.862 RESID 54 (T): C 177.093 177.093 176.834 0.259 RESID 54 (T): CA 66.747 66.747 66.653 0.094 RESID 54 (T): CB 67.605 67.605 68.537 -0.932 RESID 54 (T): H 8.376 8.376 7.998 0.378 RESID 55 (M): N 120.351 120.351 119.996 0.355 RESID 55 (M): C 179.471 179.471 178.856 0.615 RESID 55 (M): CA 59.922 59.922 57.514 2.408 RESID 55 (M): CB 32.091 32.091 31.802 0.289 RESID 55 (M): H 7.899 7.899 8.008 -0.109 RESID 56 (L): N 121.056 121.056 119.841 1.215 RESID 56 (L): C 178.977 178.977 179.472 -0.495 RESID 56 (L): CA 57.792 57.792 58.017 -0.225 RESID 56 (L): CB 40.223 40.223 41.622 -1.399 RESID 56 (L): H 8.531 8.531 8.093 0.438 RESID 57 (N): N 116.462 116.462 117.732 -1.270 RESID 57 (N): C 177.102 177.102 177.901 -0.799 RESID 57 (N): CA 54.773 54.773 56.391 -1.618 RESID 57 (N): CB 37.592 37.592 38.614 -1.022 RESID 57 (N): H 8.376 8.376 8.628 -0.252 RESID 58 (T): N 111.759 111.759 114.079 -2.320 RESID 58 (T): C 174.958 174.958 176.006 -1.048 RESID 58 (T): CA 63.640 63.640 64.830 -1.190 RESID 58 (T): CB 69.069 69.069 69.108 -0.039 RESID 58 (T): H 7.485 7.485 7.832 -0.347 RESID 59 (V): N 120.111 120.111 115.291 4.820 RESID 59 (V): C 175.994 175.994 176.421 -0.427 RESID 59 (V): CA 62.564 62.564 60.325 2.239 RESID 59 (V): CB 30.523 30.523 31.779 -1.256 RESID 59 (V): H 7.304 7.304 7.531 -0.227 RESID 60 (G): N 113.268 113.268 110.638 2.630 RESID 60 (G): C 174.472 174.472 175.275 -0.803 RESID 60 (G): CA 44.892 44.892 47.248 -2.356 RESID 60 (G): H 8.192 8.192 7.536 0.656 RESID 61 (G): N 108.982 108.982 107.901 1.081 RESID 61 (G): C 173.931 173.931 175.330 -1.399 RESID 61 (G): CA 44.891 44.891 45.865 -0.974 RESID 61 (G): H 8.208 8.208 8.256 -0.048 RESID 62 (H): N 119.366 119.366 123.189 -3.823 RESID 62 (H): CA 55.375 55.375 55.602 -0.227 RESID 62 (H): CB 28.338 28.338 27.873 0.465 RESID 62 (H): H 8.250 8.250 7.616 0.634 RESID 63 (Q): N 120.109 120.109 124.224 -4.115 RESID 63 (Q): C 178.616 178.616 176.861 1.755 RESID 63 (Q): CA 60.120 60.120 59.291 0.829 RESID 63 (Q): CB 27.520 27.520 28.627 -1.107 RESID 63 (Q): H 8.314 8.314 7.951 0.363 RESID 64 (A): N 122.074 122.074 122.863 -0.789 RESID 64 (A): C 180.645 180.645 179.168 1.477 RESID 64 (A): CA 54.781 54.781 54.606 0.175 RESID 64 (A): CB 16.830 16.830 17.668 -0.838 RESID 64 (A): H 8.641 8.641 8.406 0.235 RESID 65 (A): N 122.037 122.037 120.028 2.009 RESID 65 (A): C 179.165 179.165 179.234 -0.069 RESID 65 (A): CA 54.300 54.300 54.756 -0.456 RESID 65 (A): CB 17.403 17.403 18.349 -0.946 RESID 65 (A): H 7.947 7.947 8.078 -0.131 RESID 66 (M): N 115.905 115.905 117.824 -1.919 RESID 66 (M): C 179.427 179.427 179.006 0.421 RESID 66 (M): CA 56.210 56.210 57.218 -1.008 RESID 66 (M): CB 29.680 29.680 31.217 -1.537 RESID 66 (M): H 8.328 8.328 8.539 -0.211 RESID 67 (Q): N 120.620 120.620 119.146 1.474 RESID 67 (Q): C 178.381 178.381 178.268 0.113 RESID 67 (Q): CA 58.494 58.494 58.847 -0.353 RESID 67 (Q): CB 26.902 26.902 28.058 -1.157 RESID 67 (Q): H 8.177 8.177 8.202 -0.025 RESID 68 (M): N 119.708 119.708 120.584 -0.876 RESID 68 (M): C 179.669 179.669 178.317 1.352 RESID 68 (M): CA 58.422 58.422 58.160 0.262 RESID 68 (M): CB 31.717 31.717 32.378 -0.661 RESID 68 (M): H 7.565 7.565 7.649 -0.084 RESID 69 (L): N 123.233 123.233 119.724 3.509 RESID 69 (L): C 178.454 178.454 178.835 -0.381 RESID 69 (L): CA 58.509 58.509 57.953 0.556 RESID 69 (L): CB 40.712 40.712 41.185 -0.473 RESID 69 (L): H 8.292 8.292 8.378 -0.086 RESID 70 (K): N 119.545 119.545 120.323 -0.778 RESID 70 (K): C 178.891 178.891 178.608 0.283 RESID 70 (K): CA 59.369 59.369 60.080 -0.711 RESID 70 (K): CB 30.800 30.800 32.286 -1.486 RESID 70 (K): H 8.309 8.309 8.346 -0.037 RESID 71 (E): N 119.052 119.052 118.128 0.924 RESID 71 (E): C 179.463 179.463 179.253 0.210 RESID 71 (E): CA 59.085 59.085 59.392 -0.307 RESID 71 (E): CB 28.395 28.395 29.591 -1.196 RESID 71 (E): H 8.167 8.167 7.960 0.207 RESID 72 (T): N 117.959 117.959 117.743 0.216 RESID 72 (T): C 175.916 175.916 176.387 -0.471 RESID 72 (T): CA 66.929 66.929 67.248 -0.319 RESID 72 (T): CB 68.245 68.245 68.954 -0.709 RESID 72 (T): H 7.798 7.798 7.726 0.072 RESID 73 (I): N 122.304 122.304 121.622 0.682 RESID 73 (I): C 176.862 176.862 177.612 -0.750 RESID 73 (I): CA 65.578 65.578 66.028 -0.450 RESID 73 (I): CB 37.005 37.005 37.823 -0.818 RESID 73 (I): H 8.264 8.264 8.558 -0.294 RESID 74 (N): N 116.969 116.969 117.705 -0.736 RESID 74 (N): C 178.642 178.642 177.569 1.073 RESID 74 (N): CA 55.608 55.608 56.052 -0.444 RESID 74 (N): CB 36.993 36.993 37.656 -0.662 RESID 74 (N): H 8.168 8.168 8.617 -0.449 RESID 75 (E): N 122.119 122.119 120.945 1.174 RESID 75 (E): C 179.549 179.549 178.701 0.848 RESID 75 (E): CA 58.922 58.922 59.264 -0.342 RESID 75 (E): CB 28.408 28.408 29.426 -1.018 RESID 75 (E): H 7.917 7.917 7.925 -0.008 RESID 76 (E): N 120.864 120.864 119.170 1.694 RESID 76 (E): C 179.419 179.419 178.486 0.933 RESID 76 (E): CA 57.666 57.666 58.260 -0.594 RESID 76 (E): CB 26.090 26.090 28.134 -2.045 RESID 76 (E): H 8.093 8.093 8.127 -0.034 RESID 77 (A): N 124.313 124.313 121.284 3.029 RESID 77 (A): C 178.886 178.886 179.553 -0.667 RESID 77 (A): CA 54.409 54.409 54.875 -0.466 RESID 77 (A): CB 16.646 16.646 17.945 -1.299 RESID 77 (A): H 8.252 8.252 7.880 0.372 RESID 78 (A): N 119.677 119.677 120.693 -1.016 RESID 78 (A): C 181.363 181.363 179.879 1.484 RESID 78 (A): CA 54.216 54.216 54.539 -0.323 RESID 78 (A): CB 16.780 16.780 18.413 -1.633 RESID 78 (A): H 7.448 7.448 7.663 -0.215 RESID 79 (E): N 121.439 121.439 118.597 2.842 RESID 79 (E): C 178.435 178.435 178.593 -0.158 RESID 79 (E): CA 58.108 58.108 58.639 -0.531 RESID 79 (E): CB 28.086 28.086 29.251 -1.165 RESID 79 (E): H 7.703 7.703 7.685 0.018 RESID 80 (W): N 121.542 121.542 122.935 -1.393 RESID 80 (W): C 179.638 179.638 177.609 2.029 RESID 80 (W): CA 61.332 61.332 60.703 0.629 RESID 80 (W): CB 28.839 28.839 29.774 -0.935 RESID 80 (W): H 8.403 8.403 8.802 -0.399 RESID 81 (D): N 120.032 120.032 118.147 1.885 RESID 81 (D): C 178.560 178.560 178.229 0.331 RESID 81 (D): CA 57.136 57.136 56.618 0.518 RESID 81 (D): CB 38.998 38.998 39.662 -0.664 RESID 81 (D): H 8.160 8.160 8.326 -0.167 RESID 82 (R): N 121.010 121.010 119.402 1.608 RESID 82 (R): C 178.218 178.218 178.257 -0.039 RESID 82 (R): CA 58.773 58.773 57.878 0.895 RESID 82 (R): CB 29.634 29.634 30.017 -0.383 RESID 82 (R): H 7.773 7.773 7.377 0.396 RESID 83 (L): N 117.073 117.073 117.932 -0.859 RESID 83 (L): C 176.303 176.303 177.443 -1.140 RESID 83 (L): CA 54.728 54.728 56.082 -1.354 RESID 83 (L): CB 41.595 41.595 42.669 -1.074 RESID 83 (L): H 7.524 7.524 7.812 -0.288 RESID 84 (H): N 117.332 117.332 115.672 1.660 RESID 84 (H): CA 52.667 52.667 52.726 -0.059 RESID 84 (H): CB 26.492 26.492 29.143 -2.651 RESID 84 (H): H 7.605 7.605 7.755 -0.150 RESID 85 (P): C 177.121 177.121 176.859 0.262 RESID 85 (P): CA 62.693 62.693 62.672 0.021 RESID 85 (P): CB 30.970 30.970 32.352 -1.381 RESID 86 (V): N 121.026 121.026 121.825 -0.799 RESID 86 (V): C 176.285 176.285 175.005 1.280 RESID 86 (V): CA 61.702 61.702 62.805 -1.103 RESID 86 (V): CB 31.980 31.980 31.960 0.020 RESID 86 (V): H 8.128 8.128 8.165 -0.037 RESID 87 (H): N 125.331 125.331 125.530 -0.199 RESID 87 (H): CA 55.413 55.413 55.807 -0.394 RESID 87 (H): CB 29.192 29.192 31.261 -2.069 RESID 87 (H): H 8.764 8.764 8.496 0.268 RESID 88 (A): N 127.669 127.669 130.142 -2.473 RESID 88 (A): C 177.486 177.486 177.513 -0.027 RESID 88 (A): CA 51.838 51.838 52.350 -0.512 RESID 88 (A): CB 18.382 18.382 19.289 -0.907 RESID 88 (A): H 8.390 8.390 8.189 0.201 RESID 89 (G): N 109.329 109.329 108.055 1.274 RESID 89 (G): C 171.236 171.236 173.378 -2.142 RESID 89 (G): CA 43.948 43.948 44.133 -0.185 RESID 89 (G): H 7.941 7.941 7.306 0.635 RESID 90 (P): C 176.958 176.958 176.183 0.775 RESID 90 (P): CA 62.511 62.511 62.584 -0.073 RESID 90 (P): CB 31.228 31.228 32.348 -1.120 RESID 91 (I): N 122.182 122.182 122.040 0.142 RESID 91 (I): C 175.783 175.783 176.144 -0.361 RESID 91 (I): CA 59.715 59.715 59.751 -0.036 RESID 91 (I): CB 37.690 37.690 37.878 -0.188 RESID 91 (I): H 8.241 8.241 8.207 0.034 RESID 92 (A): N 130.752 130.752 130.649 0.103 RESID 92 (A): C 175.049 175.049 176.939 -1.890 RESID 92 (A): CA 50.053 50.053 50.913 -0.860 RESID 92 (A): CB 17.025 17.025 18.489 -1.464 RESID 92 (A): H 8.263 8.263 8.365 -0.102 RESID 93 (P): C 178.175 178.175 177.176 0.999 RESID 93 (P): CA 63.531 63.531 64.449 -0.918 RESID 93 (P): CB 30.598 30.598 31.843 -1.245 RESID 94 (G): N 112.274 112.274 103.935 8.339 RESID 94 (G): C 174.269 174.269 173.813 0.456 RESID 94 (G): CA 44.950 44.950 44.885 0.065 RESID 94 (G): H 8.613 8.613 8.081 0.532 RESID 95 (Q): N 120.049 120.049 118.431 1.618 RESID 95 (Q): C 175.195 175.195 174.982 0.213 RESID 95 (Q): CA 54.181 54.181 54.337 -0.156 RESID 95 (Q): CB 28.964 28.964 30.663 -1.700 RESID 95 (Q): H 7.788 7.788 7.776 0.012 RESID 96 (M): N 121.542 121.542 120.566 0.976 RESID 96 (M): C 176.075 176.075 175.010 1.065 RESID 96 (M): CA 54.302 54.302 53.680 0.622 RESID 96 (M): CB 33.487 33.487 34.929 -1.442 RESID 96 (M): H 8.414 8.414 8.431 -0.017 RESID 97 (R): N 123.895 123.895 125.062 -1.167 RESID 97 (R): C 174.886 174.886 175.352 -0.466 RESID 97 (R): CA 54.851 54.851 56.333 -1.482 RESID 97 (R): CB 29.102 29.102 30.830 -1.728 RESID 97 (R): H 8.668 8.668 8.390 0.278 RESID 98 (E): N 123.454 123.454 123.632 -0.178 RESID 98 (E): C 174.698 174.698 175.286 -0.588 RESID 98 (E): CA 53.934 53.934 54.642 -0.708 RESID 98 (E): CB 28.870 28.870 29.392 -0.522 RESID 98 (E): H 8.640 8.640 8.777 -0.137 RESID 99 (P): C 177.310 177.310 176.232 1.078 RESID 99 (P): CA 62.255 62.255 62.060 0.195 RESID 100 (R): N 122.249 122.249 122.325 -0.076 RESID 100 (R): C 178.541 178.541 178.052 0.489 RESID 100 (R): CA 52.791 52.791 54.178 -1.387 RESID 100 (R): CB 29.651 29.651 31.876 -2.225 RESID 100 (R): H 9.705 9.705 8.487 1.218 RESID 101 (G): N 117.171 117.171 108.646 8.525 RESID 101 (G): C 176.082 176.082 176.049 0.033 RESID 101 (G): CA 47.978 47.978 47.546 0.432 RESID 101 (G): H 11.576 11.576 9.328 2.248 RESID 102 (S): N 115.107 115.107 115.994 -0.887 RESID 102 (S): C 176.928 176.928 176.063 0.865 RESID 102 (S): CA 60.505 60.505 61.420 -0.915 RESID 102 (S): CB 61.273 61.273 62.433 -1.160 RESID 102 (S): H 9.200 9.200 8.490 0.710 RESID 103 (D): N 123.327 123.327 122.903 0.424 RESID 103 (D): C 179.792 179.792 178.017 1.775 RESID 103 (D): CA 56.436 56.436 57.176 -0.740 RESID 103 (D): CB 40.660 40.660 40.399 0.261 RESID 103 (D): H 7.313 7.313 7.390 -0.077 RESID 104 (I): N 126.089 126.089 119.003 7.086 RESID 104 (I): C 172.708 172.708 176.530 -3.822 RESID 104 (I): CA 65.268 65.268 64.022 1.246 RESID 104 (I): CB 35.733 35.733 37.443 -1.710 RESID 104 (I): H 7.376 7.376 7.447 -0.071 RESID 105 (A): N 112.574 112.574 118.266 -5.692 RESID 105 (A): C 177.245 177.245 177.580 -0.335 RESID 105 (A): CA 50.158 50.158 51.654 -1.496 RESID 105 (A): CB 17.583 17.583 19.138 -1.555 RESID 105 (A): H 6.905 6.905 7.559 -0.654 RESID 106 (G): N 102.545 102.545 106.859 -4.314 RESID 106 (G): C 173.806 173.806 175.569 -1.763 RESID 106 (G): CA 44.935 44.935 45.747 -0.812 RESID 106 (G): H 6.901 6.901 7.267 -0.366 RESID 107 (T): N 113.545 113.545 114.963 -1.418 RESID 107 (T): C 176.994 176.994 175.598 1.396 RESID 107 (T): CA 63.491 63.491 64.862 -1.371 RESID 107 (T): CB 68.163 68.163 68.933 -0.770 RESID 107 (T): H 8.167 8.167 7.953 0.214 RESID 108 (T): N 106.587 106.587 115.945 -9.358 RESID 108 (T): C 173.286 173.286 173.236 0.050 RESID 108 (T): CA 60.644 60.644 62.571 -1.927 RESID 108 (T): CB 68.841 68.841 69.743 -0.901 RESID 108 (T): H 7.078 7.078 7.644 -0.566 RESID 109 (S): N 112.545 112.545 116.217 -3.672 RESID 109 (S): C 174.072 174.072 173.362 0.710 RESID 109 (S): CA 53.759 53.759 56.603 -2.845 RESID 109 (S): CB 65.925 65.925 66.045 -0.120 RESID 109 (S): H 7.063 7.063 7.683 -0.620 RESID 110 (T): N 113.000 113.000 115.495 -2.495 RESID 110 (T): C 175.876 175.876 175.340 0.536 RESID 110 (T): CA 59.109 59.109 61.291 -2.182 RESID 110 (T): CB 70.769 70.769 70.442 0.327 RESID 110 (T): H 8.787 8.787 8.603 0.184 RESID 111 (L): N 122.955 122.955 125.345 -2.390 RESID 111 (L): C 178.190 178.190 178.180 0.010 RESID 111 (L): CA 57.509 57.509 58.023 -0.514 RESID 111 (L): CB 39.984 39.984 41.338 -1.354 RESID 111 (L): H 8.744 8.744 8.615 0.129 RESID 112 (Q): N 116.038 116.038 118.039 -2.001 RESID 112 (Q): C 179.694 179.694 178.477 1.217 RESID 112 (Q): CA 59.104 59.104 59.466 -0.362 RESID 112 (Q): CB 26.831 26.831 27.452 -0.621 RESID 112 (Q): H 8.087 8.087 8.784 -0.697 RESID 113 (E): N 121.141 121.141 119.548 1.593 RESID 113 (E): C 177.739 177.739 178.925 -1.186 RESID 113 (E): CA 58.363 58.363 59.224 -0.861 RESID 113 (E): CB 28.268 28.268 28.887 -0.619 RESID 113 (E): H 7.597 7.597 8.540 -0.943 RESID 114 (Q): N 118.191 118.191 119.380 -1.189 RESID 114 (Q): C 178.242 178.242 178.636 -0.394 RESID 114 (Q): CA 59.584 59.584 59.481 0.103 RESID 114 (Q): CB 26.944 26.944 28.944 -2.000 RESID 114 (Q): H 7.939 7.939 8.151 -0.212 RESID 115 (I): N 118.450 118.450 120.056 -1.606 RESID 115 (I): C 179.560 179.560 178.189 1.371 RESID 115 (I): CA 65.128 65.128 64.965 0.163 RESID 115 (I): CB 37.374 37.374 37.691 -0.317 RESID 115 (I): H 8.568 8.568 8.658 -0.090 RESID 116 (G): N 111.333 111.333 108.299 3.034 RESID 116 (G): C 176.068 176.068 175.578 0.490 RESID 116 (G): CA 46.753 46.753 46.825 -0.073 RESID 116 (G): H 8.096 8.096 8.121 -0.025 RESID 117 (W): N 121.898 121.898 120.961 0.937 RESID 117 (W): C 178.922 178.922 178.279 0.643 RESID 117 (W): CA 61.621 61.621 58.583 3.038 RESID 117 (W): CB 26.857 26.857 29.474 -2.617 RESID 117 (W): H 8.209 8.209 7.791 0.418 RESID 118 (M): N 116.542 116.542 117.883 -1.341 RESID 118 (M): C 177.388 177.388 177.359 0.029 RESID 118 (M): CA 59.236 59.236 57.820 1.416 RESID 118 (M): CB 33.926 33.926 32.574 1.352 RESID 118 (M): H 8.444 8.444 8.377 0.067 RESID 119 (T): N 105.059 105.059 108.537 -3.478 RESID 119 (T): C 173.698 173.698 174.471 -0.773 RESID 119 (T): CA 60.733 60.733 61.773 -1.040 RESID 119 (T): CB 69.513 69.513 69.373 0.140 RESID 119 (T): H 7.846 7.846 7.829 0.018 RESID 120 (H): N 123.771 123.771 123.579 0.192 RESID 120 (H): CA 56.833 56.833 56.470 0.363 RESID 120 (H): CB 28.064 28.064 31.084 -3.021 RESID 120 (H): H 7.164 7.164 7.718 -0.554 RESID 121 (N): N 119.903 119.903 119.390 0.513 RESID 121 (N): C 172.676 172.676 173.066 -0.390 RESID 121 (N): CA 48.856 48.856 49.873 -1.017 RESID 121 (N): CB 39.097 39.097 38.472 0.625 RESID 121 (N): H 7.343 7.343 7.551 -0.208 RESID 123 (P): C 177.534 177.534 176.288 1.246 RESID 123 (P): CA 63.741 63.741 63.271 0.470 RESID 123 (P): CB 31.775 31.775 32.240 -0.465 RESID 124 (I): N 122.849 122.849 122.375 0.474 RESID 124 (I): C 176.283 176.283 174.720 1.563 RESID 124 (I): CA 58.730 58.730 58.136 0.594 RESID 124 (I): CB 37.233 37.233 38.483 -1.250 RESID 124 (I): H 8.169 8.169 8.588 -0.419 RESID 125 (P): C 176.868 176.868 177.473 -0.605 RESID 125 (P): CA 62.385 62.385 61.975 0.410 RESID 125 (P): CB 27.782 27.782 29.804 -2.022 RESID 126 (V): N 116.294 116.294 118.734 -2.440 RESID 126 (V): C 176.590 176.590 177.191 -0.601 RESID 126 (V): CA 65.363 65.363 65.918 -0.555 RESID 126 (V): CB 29.835 29.835 30.828 -0.993 RESID 126 (V): H 8.970 8.970 8.063 0.907 RESID 127 (G): N 106.447 106.447 108.126 -1.679 RESID 127 (G): C 174.703 174.703 175.666 -0.963 RESID 127 (G): CA 46.749 46.749 47.321 -0.571 RESID 127 (G): H 7.652 7.652 8.545 -0.893 RESID 128 (E): N 121.623 121.623 122.131 -0.508 RESID 128 (E): C 179.564 179.564 178.957 0.607 RESID 128 (E): CA 57.803 57.803 59.130 -1.327 RESID 128 (E): CB 28.431 28.431 29.432 -1.001 RESID 128 (E): H 7.487 7.487 7.513 -0.026 RESID 129 (I): N 121.512 121.512 120.333 1.179 RESID 129 (I): C 176.160 176.160 177.284 -1.124 RESID 129 (I): CA 64.812 64.812 64.997 -0.185 RESID 129 (I): CB 37.048 37.048 37.570 -0.522 RESID 129 (I): H 7.989 7.989 8.009 -0.020 RESID 130 (Y): N 117.173 117.173 119.452 -2.279 RESID 130 (Y): C 178.253 178.253 177.104 1.149 RESID 130 (Y): CA 55.781 55.781 59.859 -4.078 RESID 130 (Y): CB 35.821 35.821 37.794 -1.973 RESID 130 (Y): H 7.165 7.165 7.638 -0.473 RESID 131 (K): N 116.783 116.783 119.428 -2.645 RESID 131 (K): C 177.704 177.704 178.641 -0.937 RESID 131 (K): CA 59.987 59.987 59.749 0.238 RESID 131 (K): CB 31.065 31.065 32.163 -1.099 RESID 131 (K): H 7.893 7.893 7.809 0.084 RESID 132 (R): N 118.109 118.109 119.644 -1.535 RESID 132 (R): C 179.163 179.163 178.828 0.335 RESID 132 (R): CA 59.443 59.443 59.659 -0.216 RESID 132 (R): CB 28.311 28.311 30.046 -1.735 RESID 132 (R): H 7.444 7.444 7.780 -0.336 RESID 133 (W): N 122.208 122.208 118.563 3.645 RESID 133 (W): C 178.412 178.412 178.926 -0.514 RESID 133 (W): CA 57.982 57.982 58.887 -0.905 RESID 133 (W): CB 28.473 28.473 28.582 -0.109 RESID 133 (W): H 7.848 7.848 7.551 0.297 RESID 134 (I): N 119.377 119.377 120.032 -0.655 RESID 134 (I): C 178.229 178.229 178.286 -0.057 RESID 134 (I): CA 64.967 64.967 65.808 -0.841 RESID 134 (I): CB 36.899 36.899 37.487 -0.589 RESID 134 (I): H 8.366 8.366 7.921 0.445 RESID 135 (I): N 121.583 121.583 120.157 1.426 RESID 135 (I): C 178.458 178.458 178.108 0.350 RESID 135 (I): CA 65.759 65.759 65.565 0.194 RESID 135 (I): CB 36.560 36.560 37.616 -1.056 RESID 135 (I): H 8.721 8.721 8.153 0.568 RESID 136 (L): N 122.910 122.910 120.128 2.782 RESID 136 (L): C 180.667 180.667 179.494 1.173 RESID 136 (L): CA 58.390 58.390 58.224 0.166 RESID 136 (L): CB 40.278 40.278 40.583 -0.305 RESID 136 (L): H 8.195 8.195 8.327 -0.132 RESID 137 (G): N 108.295 108.295 107.142 1.153 RESID 137 (G): C 175.559 175.559 176.421 -0.862 RESID 137 (G): CA 47.061 47.061 47.135 -0.074 RESID 137 (G): H 8.105 8.105 8.033 0.072 RESID 138 (L): N 123.082 123.082 122.586 0.496 RESID 138 (L): C 178.850 178.850 178.702 0.148 RESID 138 (L): CA 57.568 57.568 57.787 -0.219 RESID 138 (L): CB 40.986 40.986 41.551 -0.565 RESID 138 (L): H 9.333 9.333 8.345 0.988 RESID 139 (N): N 117.938 117.938 117.655 0.283 RESID 139 (N): C 177.742 177.742 177.570 0.172 RESID 139 (N): CA 56.583 56.583 56.335 0.248 RESID 139 (N): CB 38.574 38.574 38.183 0.391 RESID 139 (N): H 8.607 8.607 8.356 0.251 RESID 140 (K): N 119.634 119.634 119.991 -0.357 RESID 140 (K): C 178.941 178.941 179.222 -0.281 RESID 140 (K): CA 59.532 59.532 59.517 0.015 RESID 140 (K): CB 31.590 31.590 32.438 -0.848 RESID 140 (K): H 7.489 7.489 7.592 -0.103 RESID 141 (I): N 120.495 120.495 120.295 0.200 RESID 141 (I): C 178.242 178.242 177.791 0.451 RESID 141 (I): CA 64.715 64.715 65.482 -0.767 RESID 141 (I): CB 37.361 37.361 37.908 -0.547 RESID 141 (I): H 7.820 7.820 7.969 -0.149 RESID 142 (V): N 118.963 118.963 118.564 0.399 RESID 142 (V): C 178.837 178.837 177.997 0.840 RESID 142 (V): CA 65.102 65.102 65.959 -0.857 RESID 142 (V): CB 30.802 30.802 31.323 -0.521 RESID 142 (V): H 8.420 8.420 8.209 0.211 RESID 143 (R): N 118.110 118.110 119.020 -0.910 RESID 143 (R): C 177.905 177.905 178.553 -0.648 RESID 143 (R): CA 58.020 58.020 58.852 -0.832 RESID 143 (R): CB 29.103 29.103 30.434 -1.331 RESID 143 (R): H 7.513 7.513 8.076 -0.563 RESID 144 (M): N 118.063 118.063 117.290 0.773 RESID 144 (M): CA 57.002 57.002 57.562 -0.560 RESID 144 (M): CB 31.937 31.937 33.484 -1.547 RESID 144 (M): H 7.708 7.708 7.702 0.006 RESID 150 (I): C 175.950 175.950 177.189 -1.239 RESID 150 (I): CA 54.937 54.937 63.358 -8.421 RESID 151 (L): N 121.739 121.739 120.008 1.731 RESID 151 (L): C 179.081 179.081 177.212 1.869 RESID 151 (L): CA 57.887 57.887 57.449 0.438 RESID 151 (L): CB 40.276 40.276 41.961 -1.685 RESID 151 (L): H 8.088 8.088 8.262 -0.174 RESID 152 (D): N 116.919 116.919 116.660 0.259 RESID 152 (D): CA 54.733 54.733 53.290 1.443 RESID 152 (D): CB 37.577 37.577 41.231 -3.654 RESID 152 (D): H 8.280 8.280 7.825 0.455 RESID 154 (R): C 175.767 175.767 175.194 0.573 RESID 154 (R): CA 53.765 53.765 54.379 -0.614 RESID 154 (R): CB 31.828 31.828 33.461 -1.633 RESID 155 (Q): N 127.597 127.597 126.196 1.401 RESID 155 (Q): C 177.138 177.138 175.262 1.876 RESID 155 (Q): CA 55.402 55.402 55.955 -0.553 RESID 155 (Q): CB 26.369 26.369 29.523 -3.154 RESID 155 (Q): H 7.702 7.702 7.779 -0.077 RESID 156 (G): N 116.971 116.971 112.667 4.304 RESID 156 (G): C 173.487 173.487 175.015 -1.528 RESID 156 (G): CA 44.620 44.620 43.039 1.581 RESID 156 (G): H 9.766 9.766 8.495 1.271 RESID 157 (P): C 177.024 177.024 176.971 0.053 RESID 157 (P): CA 65.236 65.236 64.686 0.550 RESID 158 (K): N 115.398 115.398 114.060 1.338 RESID 158 (K): C 175.647 175.647 175.794 -0.147 RESID 158 (K): CA 53.552 53.552 55.014 -1.462 RESID 158 (K): CB 31.288 31.288 32.877 -1.589 RESID 158 (K): H 8.449 8.449 7.933 0.516 RESID 159 (E): N 126.015 126.015 123.179 2.836 RESID 159 (E): C 174.613 174.613 174.889 -0.276 RESID 159 (E): CA 53.094 53.094 53.666 -0.572 RESID 159 (E): CB 30.960 30.960 29.323 1.637 RESID 159 (E): H 6.965 6.965 7.576 -0.611 RESID 160 (P): C 177.549 177.549 177.260 0.289 RESID 160 (P): CA 62.981 62.981 63.194 -0.213 RESID 160 (P): CB 31.569 31.569 32.191 -0.622 RESID 161 (F): N 128.330 128.330 125.452 2.878 RESID 161 (F): C 176.802 176.802 177.197 -0.395 RESID 161 (F): CA 62.509 62.509 62.276 0.233 RESID 161 (F): CB 38.425 38.425 39.740 -1.315 RESID 161 (F): H 9.365 9.365 9.150 0.215 RESID 162 (R): N 115.935 115.935 118.914 -2.979 RESID 162 (R): C 177.306 177.306 177.283 0.023 RESID 162 (R): CA 59.309 59.309 59.369 -0.060 RESID 162 (R): CB 28.973 28.973 29.584 -0.611 RESID 162 (R): H 8.955 8.955 8.504 0.451 RESID 163 (D): N 119.341 119.341 119.547 -0.206 RESID 163 (D): C 178.200 178.200 178.183 0.017 RESID 163 (D): CA 56.673 56.673 57.050 -0.377 RESID 163 (D): CB 39.404 39.404 40.470 -1.066 RESID 163 (D): H 6.915 6.915 7.717 -0.802 RESID 164 (Y): N 124.517 124.517 122.135 2.382 RESID 164 (Y): C 176.010 176.010 176.863 -0.853 RESID 164 (Y): CA 59.022 59.022 61.405 -2.383 RESID 164 (Y): CB 37.334 37.334 38.056 -0.722 RESID 164 (Y): H 7.449 7.449 7.598 -0.149 RESID 165 (V): N 120.308 120.308 119.080 1.228 RESID 165 (V): C 177.809 177.809 177.856 -0.047 RESID 165 (V): CA 66.119 66.119 66.913 -0.794 RESID 165 (V): CB 30.516 30.516 30.784 -0.268 RESID 165 (V): H 8.233 8.233 7.949 0.284 RESID 166 (D): N 118.556 118.556 119.031 -0.475 RESID 166 (D): C 178.967 178.967 178.673 0.294 RESID 166 (D): CA 57.397 57.397 57.386 0.011 RESID 166 (D): CB 40.402 40.402 40.680 -0.278 RESID 166 (D): H 7.477 7.477 7.747 -0.270 RESID 167 (R): N 119.305 119.305 119.058 0.247 RESID 167 (R): C 179.130 179.130 178.720 0.410 RESID 167 (R): CA 59.632 59.632 58.551 1.081 RESID 167 (R): CB 29.301 29.301 29.564 -0.263 RESID 167 (R): H 7.763 7.763 7.933 -0.170 RESID 168 (F): N 124.615 124.615 121.578 3.037 RESID 168 (F): CA 61.879 61.879 61.824 0.055 RESID 168 (F): H 8.964 8.964 8.593 0.371 RESID 193 (N): C 175.073 175.073 173.944 1.129 RESID 193 (N): CA 52.412 52.412 52.613 -0.201 RESID 193 (N): CB 37.527 37.527 39.622 -2.095 RESID 194 (A): N 124.930 124.930 121.972 2.958 RESID 194 (A): C 175.707 175.707 176.977 -1.270 RESID 194 (A): CA 51.299 51.299 51.966 -0.667 RESID 194 (A): CB 17.885 17.885 19.675 -1.790 RESID 194 (A): H 7.170 7.170 7.388 -0.218 RESID 195 (N): N 119.594 119.594 119.721 -0.127 RESID 195 (N): C 172.979 172.979 175.339 -2.360 RESID 195 (N): CA 50.967 50.967 52.147 -1.180 RESID 195 (N): CB 34.808 34.808 37.563 -2.755 RESID 195 (N): H 8.983 8.983 8.425 0.558 RESID 196 (P): C 178.957 178.957 178.188 0.769 RESID 196 (P): CA 66.313 66.313 66.053 0.260 RESID 196 (P): CB 31.188 31.188 31.802 -0.614 RESID 197 (D): N 115.874 115.874 117.523 -1.649 RESID 197 (D): C 179.114 179.114 178.194 0.920 RESID 197 (D): CA 56.882 56.882 56.559 0.323 RESID 197 (D): CB 40.320 40.320 40.600 -0.280 RESID 197 (D): H 7.625 7.625 9.129 -1.504 RESID 198 (C): N 116.924 116.924 119.387 -2.463 RESID 198 (C): C 176.465 176.465 176.061 0.404 RESID 198 (C): CA 63.169 63.169 61.789 1.380 RESID 198 (C): CB 27.167 27.167 28.210 -1.043 RESID 198 (C): H 8.464 8.464 8.074 0.390 RESID 199 (K): N 122.133 122.133 120.580 1.553 RESID 199 (K): C 178.115 178.115 178.276 -0.161 RESID 199 (K): CA 60.964 60.964 60.159 0.805 RESID 199 (K): CB 31.361 31.361 32.227 -0.866 RESID 199 (K): H 9.412 9.412 8.444 0.968 RESID 200 (T): N 113.262 113.262 115.050 -1.788 RESID 200 (T): C 176.415 176.415 176.417 -0.002 RESID 200 (T): CA 66.219 66.219 66.436 -0.217 RESID 200 (T): CB 68.297 68.297 68.471 -0.174 RESID 200 (T): H 7.494 7.494 7.598 -0.104 RESID 201 (I): N 122.732 122.732 120.352 2.380 RESID 201 (I): C 178.415 178.415 177.945 0.470 RESID 201 (I): CA 63.967 63.967 64.287 -0.320 RESID 201 (I): CB 37.242 37.242 37.779 -0.536 RESID 201 (I): H 6.728 6.728 7.097 -0.369 RESID 202 (L): N 119.251 119.251 120.366 -1.115 RESID 202 (L): C 180.658 180.658 179.049 1.609 RESID 202 (L): CA 57.064 57.064 57.688 -0.624 RESID 202 (L): CB 40.987 40.987 41.421 -0.434 RESID 202 (L): H 8.385 8.385 8.456 -0.071 RESID 203 (K): N 119.240 119.240 119.328 -0.088 RESID 203 (K): C 178.347 178.347 176.956 1.391 RESID 203 (K): CA 58.297 58.297 57.312 0.985 RESID 203 (K): CB 30.704 30.704 32.153 -1.449 RESID 203 (K): H 8.395 8.395 8.442 -0.047 RESID 204 (A): N 120.584 120.584 120.980 -0.396 RESID 204 (A): C 178.811 178.811 177.587 1.224 RESID 204 (A): CA 52.939 52.939 51.728 1.211 RESID 204 (A): CB 17.462 17.462 19.224 -1.762 RESID 204 (A): H 7.115 7.115 7.405 -0.290 RESID 205 (L): N 118.684 118.684 120.073 -1.389 RESID 205 (L): C 178.468 178.468 177.806 0.662 RESID 205 (L): CA 55.890 55.890 54.047 1.843 RESID 205 (L): CB 41.404 41.404 42.777 -1.373 RESID 205 (L): H 7.352 7.352 7.185 0.167 RESID 206 (G): N 104.984 104.984 107.534 -2.550 RESID 206 (G): C 171.732 171.732 174.620 -2.888 RESID 206 (G): CA 43.912 43.912 44.180 -0.268 RESID 206 (G): H 7.381 7.381 8.410 -1.029 RESID 207 (P): C 178.227 178.227 177.666 0.561 RESID 207 (P): CA 63.017 63.017 63.825 -0.808 RESID 207 (P): CB 30.945 30.945 32.034 -1.089 RESID 208 (G): N 110.320 110.320 106.513 3.807 RESID 208 (G): C 174.622 174.622 173.527 1.095 RESID 208 (G): CA 44.911 44.911 44.426 0.485 RESID 208 (G): H 8.686 8.686 8.292 0.394 RESID 209 (A): N 123.707 123.707 125.777 -2.070 RESID 209 (A): C 177.737 177.737 177.637 0.100 RESID 209 (A): CA 52.003 52.003 52.355 -0.352 RESID 209 (A): CB 18.744 18.744 19.418 -0.674 RESID 209 (A): H 7.150 7.150 7.799 -0.649 RESID 210 (T): N 113.619 113.619 115.998 -2.379 RESID 210 (T): C 175.876 175.876 176.367 -0.491 RESID 210 (T): CA 60.024 60.024 60.684 -0.660 RESID 210 (T): CB 70.901 70.901 70.660 0.241 RESID 210 (T): H 8.527 8.527 8.004 0.523 RESID 211 (L): N 122.955 122.955 123.556 -0.601 RESID 211 (L): C 179.156 179.156 178.719 0.437 RESID 211 (L): CA 57.708 57.708 58.673 -0.965 RESID 211 (L): CB 40.105 40.105 41.459 -1.354 RESID 211 (L): H 8.744 8.744 8.692 0.052 RESID 212 (E): N 117.895 117.895 118.018 -0.123 RESID 212 (E): C 179.562 179.562 178.736 0.826 RESID 212 (E): CA 59.890 59.890 59.185 0.705 RESID 212 (E): CB 28.175 28.175 28.695 -0.520 RESID 212 (E): H 8.475 8.475 8.785 -0.310 RESID 213 (E): N 120.952 120.952 120.922 0.030 RESID 213 (E): C 180.145 180.145 178.923 1.222 RESID 213 (E): CA 58.972 58.972 58.999 -0.027 RESID 213 (E): CB 28.702 28.702 29.518 -0.816 RESID 213 (E): H 7.697 7.697 7.486 0.211 RESID 214 (M): N 120.336 120.336 118.669 1.667 RESID 214 (M): C 177.479 177.479 178.757 -1.278 RESID 214 (M): CA 59.799 59.799 59.808 -0.009 RESID 214 (M): CB 32.189 32.189 32.742 -0.554 RESID 214 (M): H 8.425 8.425 8.318 0.107 RESID 215 (M): N 117.288 117.288 117.728 -0.440 RESID 215 (M): C 179.727 179.727 178.619 1.108 RESID 215 (M): CA 58.940 58.940 59.786 -0.846 RESID 215 (M): CB 31.779 31.779 32.414 -0.635 RESID 215 (M): H 8.724 8.724 8.481 0.243 RESID 216 (T): N 117.071 117.071 115.919 1.152 RESID 216 (T): C 176.723 176.723 177.179 -0.456 RESID 216 (T): CA 66.075 66.075 66.406 -0.331 RESID 216 (T): CB 68.086 68.086 68.465 -0.379 RESID 216 (T): H 8.249 8.249 7.947 0.302 RESID 217 (A): N 123.326 123.326 124.558 -1.232 RESID 217 (A): C 179.598 179.598 178.496 1.102 RESID 217 (A): CA 54.428 54.428 54.526 -0.098 RESID 217 (A): CB 18.026 18.026 18.481 -0.455 RESID 217 (A): H 7.888 7.888 8.124 -0.236 RESID 218 (C): N 111.345 111.345 116.300 -4.955 RESID 218 (C): C 175.569 175.569 173.965 1.604 RESID 218 (C): CA 59.945 59.945 58.210 1.735 RESID 218 (C): CB 27.627 27.627 28.270 -0.643 RESID 218 (C): H 7.323 7.323 7.716 -0.393 RESID 219 (Q): N 122.489 122.489 121.477 1.012 RESID 219 (Q): C 176.515 176.515 176.315 0.200 RESID 219 (Q): CA 57.867 57.867 57.267 0.600 RESID 219 (Q): CB 27.685 27.685 28.923 -1.238 RESID 219 (Q): H 7.449 7.449 7.418 0.031 RESID 220 (G): N 109.961 109.961 113.310 -3.349 RESID 220 (G): C 174.537 174.537 173.843 0.694 RESID 220 (G): CA 44.908 44.908 45.389 -0.481 RESID 220 (G): H 8.537 8.537 8.642 -0.105 N HA C CA CB H RESID 3 (V): -3.174 ----- 0.315 -0.552 -2.640 -0.077 RESID 4 (Q): -2.190 ----- 1.336 0.041 -0.709 -0.170 RESID 5 (N): 1.849 ----- -0.332 -3.159 -1.533 -0.027 RESID 6 (L): -3.849 ----- 0.536 0.156 0.024 -0.504 RESID 7 (Q): -1.784 ----- -0.411 0.069 -1.325 -1.259 RESID 8 (G): 2.435 ----- 0.164 -0.013 ----- 0.406 RESID 9 (Q): 1.056 ----- -0.361 -1.181 -0.422 -0.181 RESID 10 (M): -1.460 ----- -0.759 0.031 -0.424 -0.215 RESID 11 (V): 2.676 ----- -0.493 0.395 -0.732 0.059 RESID 12 (H): 2.582 ----- ----- 2.788 1.234 1.024 RESID 13 (Q): 2.081 ----- -0.921 -0.754 0.914 -0.292 RESID 14 (A): -1.847 ----- 0.150 -0.574 -1.542 -0.111 RESID 15 (I): -0.068 ----- -1.901 -0.234 -0.423 -0.251 RESID 16 (S): 0.556 ----- -0.175 -1.739 -0.569 -0.031 RESID 17 (P): ----- ----- 1.037 -0.262 -0.589 ----- RESID 18 (R): 0.094 ----- 1.019 -0.741 -0.270 -0.754 RESID 19 (T): 1.467 ----- -0.868 -0.600 -0.778 0.305 RESID 20 (L): -0.681 ----- -0.740 -0.256 -1.235 -0.573 RESID 21 (N): -1.339 ----- -0.200 -0.350 -0.156 0.169 RESID 22 (A): -1.237 ----- ----- -0.690 -0.780 -0.341 RESID 23 (W): ----- ----- -2.216 -2.114 ----- ----- RESID 24 (V): 0.310 ----- 0.173 0.129 -0.009 0.096 RESID 25 (K): -3.439 ----- -0.134 -1.108 -1.692 0.075 RESID 26 (V): ----- ----- -0.673 -1.263 ----- ----- RESID 27 (V): 1.126 ----- 1.390 -0.879 ----- -0.202 RESID 28 (E): 1.088 ----- -0.376 -0.495 -0.507 0.627 RESID 29 (E): -2.184 ----- -0.352 -0.025 -0.335 -0.011 RESID 30 (K): -4.103 ----- 1.012 0.912 1.555 0.003 RESID 31 (A): 0.016 ----- -2.995 -1.938 -1.643 0.449 RESID 32 (F): -0.382 ----- 0.398 2.929 -1.169 -0.011 RESID 33 (S): -5.090 ----- -1.135 -1.379 -0.124 -0.301 RESID 34 (P): ----- ----- 0.108 0.284 -0.973 ----- RESID 35 (E): -0.132 ----- -1.314 -0.729 -0.134 -0.123 RESID 36 (V): -2.562 ----- -0.689 -1.767 -0.726 0.248 RESID 37 (I): -0.743 ----- 0.482 0.047 -1.473 -0.093 RESID 38 (P): ----- ----- 1.160 -0.994 -1.959 ----- RESID 39 (M): -0.704 ----- -0.971 -0.093 -0.678 -0.550 RESID 40 (F): 0.287 ----- 1.620 -0.043 -1.387 -0.125 RESID 41 (S): -0.788 ----- -0.693 0.669 ----- 0.215 RESID 42 (A): -3.020 ----- 0.161 -0.431 -1.188 0.111 RESID 43 (L): ----- ----- -1.489 -1.185 ----- ----- RESID 44 (S): -2.261 ----- 0.340 -0.168 0.398 -0.486 RESID 45 (E): 3.330 ----- 1.057 0.274 -1.098 -0.106 RESID 46 (G): 4.694 ----- 0.053 0.495 ----- 0.781 RESID 47 (A): -4.589 ----- 1.197 0.671 -0.127 -0.076 RESID 48 (T): -6.749 ----- 0.068 -0.878 0.636 0.625 RESID 49 (P): ----- ----- -1.644 0.396 -1.907 ----- RESID 50 (Q): -0.812 ----- 1.126 0.527 -0.221 0.418 RESID 51 (D): 0.453 ----- -0.788 0.020 0.161 0.308 RESID 52 (L): 1.018 ----- 0.082 -0.256 -2.423 -0.317 RESID 53 (N): 0.885 ----- 0.661 0.195 -0.621 0.153 RESID 54 (T): 1.862 ----- 0.259 0.094 -0.932 0.378 RESID 55 (M): 0.355 ----- 0.615 2.408 0.289 -0.109 RESID 56 (L): 1.215 ----- -0.495 -0.225 -1.399 0.438 RESID 57 (N): -1.270 ----- -0.799 -1.618 -1.022 -0.252 RESID 58 (T): -2.320 ----- -1.048 -1.190 -0.039 -0.347 RESID 59 (V): 4.820 ----- -0.427 2.239 -1.256 -0.227 RESID 60 (G): 2.630 ----- -0.803 -2.356 ----- 0.656 RESID 61 (G): 1.081 ----- -1.399 -0.974 ----- -0.048 RESID 62 (H): -3.823 ----- ----- -0.227 0.465 0.634 RESID 63 (Q): -4.115 ----- 1.755 0.829 -1.107 0.363 RESID 64 (A): -0.789 ----- 1.477 0.175 -0.838 0.235 RESID 65 (A): 2.009 ----- -0.069 -0.456 -0.946 -0.131 RESID 66 (M): -1.919 ----- 0.421 -1.008 -1.537 -0.211 RESID 67 (Q): 1.474 ----- 0.113 -0.353 -1.157 -0.025 RESID 68 (M): -0.876 ----- 1.352 0.262 -0.661 -0.084 RESID 69 (L): 3.509 ----- -0.381 0.556 -0.473 -0.086 RESID 70 (K): -0.778 ----- 0.283 -0.711 -1.486 -0.037 RESID 71 (E): 0.924 ----- 0.210 -0.307 -1.196 0.207 RESID 72 (T): 0.216 ----- -0.471 -0.319 -0.709 0.072 RESID 73 (I): 0.682 ----- -0.750 -0.450 -0.818 -0.294 RESID 74 (N): -0.736 ----- 1.073 -0.444 -0.662 -0.449 RESID 75 (E): 1.174 ----- 0.848 -0.342 -1.018 -0.008 RESID 76 (E): 1.694 ----- 0.933 -0.594 -2.045 -0.034 RESID 77 (A): 3.029 ----- -0.667 -0.466 -1.299 0.372 RESID 78 (A): -1.016 ----- 1.484 -0.323 -1.633 -0.215 RESID 79 (E): 2.842 ----- -0.158 -0.531 -1.165 0.018 RESID 80 (W): -1.393 ----- 2.029 0.629 -0.935 -0.399 RESID 81 (D): 1.885 ----- 0.331 0.518 -0.664 -0.167 RESID 82 (R): 1.608 ----- -0.039 0.895 -0.383 0.396 RESID 83 (L): -0.859 ----- -1.140 -1.354 -1.074 -0.288 RESID 84 (H): 1.660 ----- ----- -0.059 -2.651 -0.150 RESID 85 (P): ----- ----- 0.262 0.021 -1.381 ----- RESID 86 (V): -0.799 ----- 1.280 -1.103 0.020 -0.037 RESID 87 (H): -0.199 ----- ----- -0.394 -2.069 0.268 RESID 88 (A): -2.473 ----- -0.027 -0.512 -0.907 0.201 RESID 89 (G): 1.274 ----- -2.142 -0.185 ----- 0.635 RESID 90 (P): ----- ----- 0.775 -0.073 -1.120 ----- RESID 91 (I): 0.142 ----- -0.361 -0.036 -0.188 0.034 RESID 92 (A): 0.103 ----- -1.890 -0.860 -1.464 -0.102 RESID 93 (P): ----- ----- 0.999 -0.918 -1.245 ----- RESID 94 (G): 8.339 ----- 0.456 0.065 ----- 0.532 RESID 95 (Q): 1.618 ----- 0.213 -0.156 -1.700 0.012 RESID 96 (M): 0.976 ----- 1.065 0.622 -1.442 -0.017 RESID 97 (R): -1.167 ----- -0.466 -1.482 -1.728 0.278 RESID 98 (E): -0.178 ----- -0.588 -0.708 -0.522 -0.137 RESID 99 (P): ----- ----- 1.078 0.195 ----- ----- RESID 100 (R): -0.076 ----- 0.489 -1.387 -2.225 1.218 RESID 101 (G): 8.525 ----- 0.033 0.432 ----- 2.248 RESID 102 (S): -0.887 ----- 0.865 -0.915 -1.160 0.710 RESID 103 (D): 0.424 ----- 1.775 -0.740 0.261 -0.077 RESID 104 (I): 7.086 ----- -3.822 1.246 -1.710 -0.071 RESID 105 (A): -5.692 ----- -0.335 -1.496 -1.555 -0.654 RESID 106 (G): -4.314 ----- -1.763 -0.812 ----- -0.366 RESID 107 (T): -1.418 ----- 1.396 -1.371 -0.770 0.214 RESID 108 (T): -9.358 ----- 0.050 -1.927 -0.901 -0.566 RESID 109 (S): -3.672 ----- 0.710 -2.845 -0.120 -0.620 RESID 110 (T): -2.495 ----- 0.536 -2.182 0.327 0.184 RESID 111 (L): -2.390 ----- 0.010 -0.514 -1.354 0.129 RESID 112 (Q): -2.001 ----- 1.217 -0.362 -0.621 -0.697 RESID 113 (E): 1.593 ----- -1.186 -0.861 -0.619 -0.943 RESID 114 (Q): -1.189 ----- -0.394 0.103 -2.000 -0.212 RESID 115 (I): -1.606 ----- 1.371 0.163 -0.317 -0.090 RESID 116 (G): 3.034 ----- 0.490 -0.073 ----- -0.025 RESID 117 (W): 0.937 ----- 0.643 3.038 -2.617 0.418 RESID 118 (M): -1.341 ----- 0.029 1.416 1.352 0.067 RESID 119 (T): -3.478 ----- -0.773 -1.040 0.140 0.018 RESID 120 (H): 0.192 ----- ----- 0.363 -3.021 -0.554 RESID 121 (N): 0.513 ----- -0.390 -1.017 0.625 -0.208 RESID 123 (P): ----- ----- 1.246 0.470 -0.465 ----- RESID 124 (I): 0.474 ----- 1.563 0.594 -1.250 -0.419 RESID 125 (P): ----- ----- -0.605 0.410 -2.022 ----- RESID 126 (V): -2.440 ----- -0.601 -0.555 -0.993 0.907 RESID 127 (G): -1.679 ----- -0.963 -0.571 ----- -0.893 RESID 128 (E): -0.508 ----- 0.607 -1.327 -1.001 -0.026 RESID 129 (I): 1.179 ----- -1.124 -0.185 -0.522 -0.020 RESID 130 (Y): -2.279 ----- 1.149 -4.078 -1.973 -0.473 RESID 131 (K): -2.645 ----- -0.937 0.238 -1.099 0.084 RESID 132 (R): -1.535 ----- 0.335 -0.216 -1.735 -0.336 RESID 133 (W): 3.645 ----- -0.514 -0.905 -0.109 0.297 RESID 134 (I): -0.655 ----- -0.057 -0.841 -0.589 0.445 RESID 135 (I): 1.426 ----- 0.350 0.194 -1.056 0.568 RESID 136 (L): 2.782 ----- 1.173 0.166 -0.305 -0.132 RESID 137 (G): 1.153 ----- -0.862 -0.074 ----- 0.072 RESID 138 (L): 0.496 ----- 0.148 -0.219 -0.565 0.988 RESID 139 (N): 0.283 ----- 0.172 0.248 0.391 0.251 RESID 140 (K): -0.357 ----- -0.281 0.015 -0.848 -0.103 RESID 141 (I): 0.200 ----- 0.451 -0.767 -0.547 -0.149 RESID 142 (V): 0.399 ----- 0.840 -0.857 -0.521 0.211 RESID 143 (R): -0.910 ----- -0.648 -0.832 -1.331 -0.563 RESID 144 (M): 0.773 ----- ----- -0.560 -1.547 0.006 RESID 150 (I): ----- ----- -1.239 -8.421 ----- ----- RESID 151 (L): 1.731 ----- 1.869 0.438 -1.685 -0.174 RESID 152 (D): 0.259 ----- ----- 1.443 -3.654 0.455 RESID 154 (R): ----- ----- 0.573 -0.614 -1.633 ----- RESID 155 (Q): 1.401 ----- 1.876 -0.553 -3.154 -0.077 RESID 156 (G): 4.304 ----- -1.528 1.581 ----- 1.271 RESID 157 (P): ----- ----- 0.053 0.550 ----- ----- RESID 158 (K): 1.338 ----- -0.147 -1.462 -1.589 0.516 RESID 159 (E): 2.836 ----- -0.276 -0.572 1.637 -0.611 RESID 160 (P): ----- ----- 0.289 -0.213 -0.622 ----- RESID 161 (F): 2.878 ----- -0.395 0.233 -1.315 0.215 RESID 162 (R): -2.979 ----- 0.023 -0.060 -0.611 0.451 RESID 163 (D): -0.206 ----- 0.017 -0.377 -1.066 -0.802 RESID 164 (Y): 2.382 ----- -0.853 -2.383 -0.722 -0.149 RESID 165 (V): 1.228 ----- -0.047 -0.794 -0.268 0.284 RESID 166 (D): -0.475 ----- 0.294 0.011 -0.278 -0.270 RESID 167 (R): 0.247 ----- 0.410 1.081 -0.263 -0.170 RESID 168 (F): 3.037 ----- ----- 0.055 ----- 0.371 RESID 193 (N): ----- ----- 1.129 -0.201 -2.095 ----- RESID 194 (A): 2.958 ----- -1.270 -0.667 -1.790 -0.218 RESID 195 (N): -0.127 ----- -2.360 -1.180 -2.755 0.558 RESID 196 (P): ----- ----- 0.769 0.260 -0.614 ----- RESID 197 (D): -1.649 ----- 0.920 0.323 -0.280 -1.504 RESID 198 (C): -2.463 ----- 0.404 1.380 -1.043 0.390 RESID 199 (K): 1.553 ----- -0.161 0.805 -0.866 0.968 RESID 200 (T): -1.788 ----- -0.002 -0.217 -0.174 -0.104 RESID 201 (I): 2.380 ----- 0.470 -0.320 -0.536 -0.369 RESID 202 (L): -1.115 ----- 1.609 -0.624 -0.434 -0.071 RESID 203 (K): -0.088 ----- 1.391 0.985 -1.449 -0.047 RESID 204 (A): -0.396 ----- 1.224 1.211 -1.762 -0.290 RESID 205 (L): -1.389 ----- 0.662 1.843 -1.373 0.167 RESID 206 (G): -2.550 ----- -2.888 -0.268 ----- -1.029 RESID 207 (P): ----- ----- 0.561 -0.808 -1.089 ----- RESID 208 (G): 3.807 ----- 1.095 0.485 ----- 0.394 RESID 209 (A): -2.070 ----- 0.100 -0.352 -0.674 -0.649 RESID 210 (T): -2.379 ----- -0.491 -0.660 0.241 0.523 RESID 211 (L): -0.601 ----- 0.437 -0.965 -1.354 0.052 RESID 212 (E): -0.123 ----- 0.826 0.705 -0.520 -0.310 RESID 213 (E): 0.030 ----- 1.222 -0.027 -0.816 0.211 RESID 214 (M): 1.667 ----- -1.278 -0.009 -0.554 0.107 RESID 215 (M): -0.440 ----- 1.108 -0.846 -0.635 0.243 RESID 216 (T): 1.152 ----- -0.456 -0.331 -0.379 0.302 RESID 217 (A): -1.232 ----- 1.102 -0.098 -0.455 -0.236 RESID 218 (C): -4.955 ----- 1.604 1.735 -0.643 -0.393 RESID 219 (Q): 1.012 ----- 0.200 0.600 -1.238 0.031 RESID 220 (G): -3.349 ----- 0.694 -0.481 ----- -0.105 DATA CS_STAT_INFO N RMS: 2.479 ppm Count: 168 Average Difference: 0.088 +/- 2.485 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.007 ppm Count: 179 Average Difference: -0.054 +/- 1.008 ppm DATA CS_STAT_INFO CA RMS: 1.184 ppm Count: 188 Average Difference: 0.296 +/- 1.150 ppm DATA CS_STAT_INFO CB RMS: 1.266 ppm Count: 164 Average Difference: 0.907 +/- 0.886 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 168 Average Difference: -0.013 +/- 0.464 ppm ############################################################################ For conformer 48: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 116.833 4.964 RESID 2 (I): C 175.076 175.076 174.579 0.497 RESID 2 (I): CA 60.065 60.065 59.589 0.476 RESID 2 (I): CB 36.922 36.922 41.201 -4.279 RESID 2 (I): H 8.833 8.833 7.905 0.928 RESID 3 (V): N 123.386 123.386 123.119 0.267 RESID 3 (V): C 173.600 173.600 173.896 -0.296 RESID 3 (V): CA 58.889 58.889 60.347 -1.458 RESID 3 (V): CB 34.329 34.329 36.308 -1.979 RESID 3 (V): H 8.866 8.866 9.064 -0.198 RESID 4 (Q): N 122.509 122.509 121.824 0.685 RESID 4 (Q): C 176.878 176.878 175.308 1.570 RESID 4 (Q): CA 54.598 54.598 54.097 0.501 RESID 4 (Q): CB 29.830 29.830 29.665 0.166 RESID 4 (Q): H 8.295 8.295 8.421 -0.126 RESID 5 (N): N 124.919 124.919 121.307 3.612 RESID 5 (N): C 177.265 177.265 177.402 -0.137 RESID 5 (N): CA 50.735 50.735 53.506 -2.771 RESID 5 (N): CB 38.044 38.044 39.746 -1.702 RESID 5 (N): H 8.826 8.826 8.855 -0.029 RESID 6 (L): N 119.054 119.054 122.390 -3.336 RESID 6 (L): C 178.117 178.117 177.859 0.258 RESID 6 (L): CA 57.091 57.091 56.876 0.215 RESID 6 (L): CB 40.486 40.486 40.472 0.014 RESID 6 (L): H 8.122 8.122 8.572 -0.450 RESID 7 (Q): N 116.418 116.418 118.775 -2.357 RESID 7 (Q): C 176.219 176.219 176.579 -0.360 RESID 7 (Q): CA 55.744 55.744 55.506 0.238 RESID 7 (Q): CB 27.704 27.704 29.419 -1.715 RESID 7 (Q): H 7.508 7.508 8.672 -1.164 RESID 8 (G): N 108.195 108.195 107.776 0.419 RESID 8 (G): C 174.173 174.173 174.110 0.063 RESID 8 (G): CA 44.989 44.989 44.867 0.121 RESID 8 (G): H 8.030 8.030 7.792 0.238 RESID 9 (Q): N 120.479 120.479 120.104 0.375 RESID 9 (Q): C 175.131 175.131 175.693 -0.562 RESID 9 (Q): CA 53.889 53.889 55.149 -1.260 RESID 9 (Q): CB 28.735 28.735 29.665 -0.930 RESID 9 (Q): H 7.856 7.856 7.745 0.111 RESID 10 (M): N 121.290 121.290 122.381 -1.091 RESID 10 (M): C 175.928 175.928 176.557 -0.629 RESID 10 (M): CA 53.759 53.759 53.653 0.106 RESID 10 (M): CB 30.347 30.347 30.888 -0.541 RESID 10 (M): H 8.403 8.403 8.606 -0.203 RESID 11 (V): N 120.364 120.364 115.569 4.795 RESID 11 (V): C 174.208 174.208 173.863 0.345 RESID 11 (V): CA 59.235 59.235 58.510 0.725 RESID 11 (V): CB 34.606 34.606 35.640 -1.034 RESID 11 (V): H 9.036 9.036 8.837 0.199 RESID 12 (H): N 121.877 121.877 122.133 -0.256 RESID 12 (H): CA 56.827 56.827 56.516 0.311 RESID 12 (H): CB 31.713 31.713 30.838 0.875 RESID 12 (H): H 8.642 8.642 8.669 -0.027 RESID 13 (Q): N 126.102 126.102 126.800 -0.698 RESID 13 (Q): C 173.703 173.703 174.342 -0.639 RESID 13 (Q): CA 53.626 53.626 54.326 -0.700 RESID 13 (Q): CB 31.524 31.524 30.851 0.673 RESID 13 (Q): H 7.905 7.905 7.929 -0.024 RESID 14 (A): N 125.798 125.798 126.915 -1.117 RESID 14 (A): C 178.115 178.115 177.935 0.180 RESID 14 (A): CA 51.739 51.739 52.321 -0.582 RESID 14 (A): CB 18.009 18.009 19.692 -1.683 RESID 14 (A): H 8.248 8.248 8.409 -0.161 RESID 15 (I): N 121.853 121.853 123.129 -1.276 RESID 15 (I): C 174.670 174.670 176.336 -1.666 RESID 15 (I): CA 61.604 61.604 62.080 -0.476 RESID 15 (I): CB 37.613 37.613 38.169 -0.556 RESID 15 (I): H 8.207 8.207 8.441 -0.234 RESID 16 (S): N 123.681 123.681 123.048 0.633 RESID 16 (S): C 174.298 174.298 174.307 -0.009 RESID 16 (S): CA 55.823 55.823 57.996 -2.173 RESID 16 (S): CB 63.057 63.057 63.516 -0.459 RESID 16 (S): H 8.391 8.391 8.224 0.167 RESID 17 (P): C 178.827 178.827 178.245 0.582 RESID 17 (P): CA 65.038 65.038 65.603 -0.565 RESID 17 (P): CB 31.142 31.142 31.847 -0.705 RESID 18 (R): N 116.467 116.467 116.820 -0.353 RESID 18 (R): C 179.351 179.351 178.341 1.010 RESID 18 (R): CA 58.853 58.853 59.967 -1.114 RESID 18 (R): CB 28.926 28.926 29.742 -0.816 RESID 18 (R): H 7.914 7.914 8.668 -0.754 RESID 19 (T): N 119.838 119.838 115.855 3.983 RESID 19 (T): C 175.796 175.796 176.432 -0.636 RESID 19 (T): CA 65.919 65.919 65.781 0.138 RESID 19 (T): CB 67.762 67.762 68.276 -0.514 RESID 19 (T): H 7.620 7.620 7.337 0.283 RESID 20 (L): N 121.383 121.383 123.040 -1.657 RESID 20 (L): C 178.591 178.591 179.585 -0.994 RESID 20 (L): CA 57.802 57.802 58.130 -0.329 RESID 20 (L): CB 40.426 40.426 41.721 -1.295 RESID 20 (L): H 7.963 7.963 8.584 -0.621 RESID 21 (N): N 116.284 116.284 117.574 -1.290 RESID 21 (N): C 177.526 177.526 177.714 -0.188 RESID 21 (N): CA 55.679 55.679 56.008 -0.329 RESID 21 (N): CB 37.657 37.657 37.818 -0.161 RESID 21 (N): H 8.518 8.518 8.332 0.186 RESID 22 (A): N 122.464 122.464 123.678 -1.214 RESID 22 (A): CA 54.486 54.486 55.169 -0.683 RESID 22 (A): CB 17.409 17.409 18.183 -0.774 RESID 22 (A): H 7.686 7.686 8.016 -0.330 RESID 23 (W): C 175.906 175.906 178.131 -2.225 RESID 23 (W): CA 58.118 58.118 60.035 -1.917 RESID 24 (V): N 118.364 118.364 119.365 -1.001 RESID 24 (V): C 178.306 178.306 177.545 0.761 RESID 24 (V): CA 66.121 66.121 66.106 0.016 RESID 24 (V): CB 30.675 30.675 31.818 -1.143 RESID 24 (V): H 8.211 8.211 8.202 0.009 RESID 25 (K): N 118.058 118.058 120.491 -2.433 RESID 25 (K): C 178.704 178.704 178.514 0.190 RESID 25 (K): CA 58.386 58.386 58.464 -0.078 RESID 25 (K): CB 30.792 30.792 31.853 -1.061 RESID 25 (K): H 7.664 7.664 7.530 0.134 RESID 26 (V): C 177.469 177.469 178.053 -0.584 RESID 26 (V): CA 65.601 65.601 66.885 -1.284 RESID 27 (V): N 120.450 120.450 119.071 1.379 RESID 27 (V): C 179.017 179.017 177.423 1.594 RESID 27 (V): CA 65.332 65.332 66.382 -1.050 RESID 27 (V): H 7.267 7.267 7.307 -0.040 RESID 28 (E): N 120.013 120.013 118.893 1.120 RESID 28 (E): C 178.548 178.548 179.223 -0.675 RESID 28 (E): CA 58.829 58.829 59.347 -0.518 RESID 28 (E): CB 28.996 28.996 29.508 -0.512 RESID 28 (E): H 8.152 8.152 7.487 0.665 RESID 29 (E): N 116.341 116.341 117.389 -1.048 RESID 29 (E): C 178.425 178.425 178.298 0.127 RESID 29 (E): CA 58.074 58.074 58.205 -0.131 RESID 29 (E): CB 29.963 29.963 30.316 -0.353 RESID 29 (E): H 8.016 8.016 8.076 -0.060 RESID 30 (K): N 115.917 115.917 119.468 -3.551 RESID 30 (K): C 176.723 176.723 175.688 1.035 RESID 30 (K): CA 54.979 54.979 54.029 0.950 RESID 30 (K): CB 31.428 31.428 29.909 1.519 RESID 30 (K): H 8.305 8.305 8.254 0.051 RESID 31 (A): N 123.568 123.568 123.668 -0.100 RESID 31 (A): C 174.002 174.002 176.863 -2.861 RESID 31 (A): CA 52.659 52.659 54.427 -1.768 RESID 31 (A): CB 16.561 16.561 18.325 -1.764 RESID 31 (A): H 7.776 7.776 7.391 0.385 RESID 32 (F): N 113.734 113.734 116.480 -2.746 RESID 32 (F): C 174.655 174.655 174.566 0.089 RESID 32 (F): CA 57.609 57.609 56.277 1.332 RESID 32 (F): CB 36.684 36.684 38.100 -1.416 RESID 32 (F): H 7.165 7.165 8.338 -1.173 RESID 33 (S): N 114.771 114.771 118.973 -4.202 RESID 33 (S): C 173.330 173.330 174.201 -0.871 RESID 33 (S): CA 56.575 56.575 57.596 -1.021 RESID 33 (S): CB 62.710 62.710 63.391 -0.681 RESID 33 (S): H 7.103 7.103 7.595 -0.492 RESID 34 (P): C 178.587 178.587 178.398 0.189 RESID 34 (P): CA 65.758 65.758 65.380 0.378 RESID 34 (P): CB 30.853 30.853 31.792 -0.939 RESID 35 (E): N 116.146 116.146 117.454 -1.308 RESID 35 (E): C 177.344 177.344 178.714 -1.370 RESID 35 (E): CA 58.325 58.325 58.971 -0.645 RESID 35 (E): CB 28.896 28.896 29.089 -0.193 RESID 35 (E): H 8.524 8.524 8.845 -0.321 RESID 36 (V): N 117.234 117.234 119.618 -2.384 RESID 36 (V): C 176.812 176.812 177.839 -1.027 RESID 36 (V): CA 64.662 64.662 66.090 -1.428 RESID 36 (V): CB 30.815 30.815 31.727 -0.912 RESID 36 (V): H 8.182 8.182 7.964 0.218 RESID 37 (I): N 119.576 119.576 120.678 -1.102 RESID 37 (I): C 175.364 175.364 175.068 0.296 RESID 37 (I): CA 67.294 67.294 66.382 0.912 RESID 37 (I): CB 34.073 34.073 35.146 -1.073 RESID 37 (I): H 7.438 7.438 7.599 -0.161 RESID 38 (P): C 180.208 180.208 179.062 1.146 RESID 38 (P): CA 64.949 64.949 65.896 -0.947 RESID 38 (P): CB 29.647 29.647 31.533 -1.886 RESID 39 (M): N 116.366 116.366 116.600 -0.234 RESID 39 (M): C 177.328 177.328 178.334 -1.006 RESID 39 (M): CA 57.774 57.774 57.444 0.330 RESID 39 (M): CB 31.107 31.107 31.644 -0.537 RESID 39 (M): H 7.018 7.018 7.529 -0.511 RESID 40 (F): N 120.980 120.980 121.065 -0.085 RESID 40 (F): C 178.739 178.739 177.106 1.633 RESID 40 (F): CA 61.458 61.458 61.561 -0.103 RESID 40 (F): CB 37.615 37.615 38.773 -1.158 RESID 40 (F): H 8.748 8.748 8.985 -0.237 RESID 41 (S): N 114.837 114.837 115.531 -0.694 RESID 41 (S): C 175.784 175.784 176.656 -0.872 RESID 41 (S): CA 61.979 61.979 61.213 0.766 RESID 41 (S): H 8.327 8.327 8.068 0.259 RESID 42 (A): N 122.409 122.409 124.974 -2.565 RESID 42 (A): C 180.423 180.423 179.984 0.439 RESID 42 (A): CA 54.191 54.191 54.579 -0.388 RESID 42 (A): CB 17.418 17.418 18.546 -1.128 RESID 42 (A): H 7.703 7.703 7.567 0.136 RESID 43 (L): C 176.663 176.663 178.265 -1.602 RESID 43 (L): CA 55.701 55.701 56.932 -1.232 RESID 44 (S): N 109.630 109.630 112.167 -2.537 RESID 44 (S): C 174.789 174.789 173.608 1.181 RESID 44 (S): CA 57.060 57.060 57.260 -0.199 RESID 44 (S): CB 62.801 62.801 62.218 0.583 RESID 44 (S): H 7.083 7.083 7.537 -0.454 RESID 45 (E): N 125.573 125.573 121.300 4.273 RESID 45 (E): C 178.209 178.209 177.306 0.903 RESID 45 (E): CA 57.828 57.828 57.481 0.347 RESID 45 (E): CB 28.286 28.286 29.364 -1.078 RESID 45 (E): H 7.005 7.005 7.080 -0.075 RESID 46 (G): N 115.883 115.883 111.313 4.570 RESID 46 (G): C 174.335 174.335 174.260 0.075 RESID 46 (G): CA 45.438 45.438 45.041 0.397 RESID 46 (G): H 9.218 9.218 8.718 0.500 RESID 47 (A): N 120.289 120.289 124.557 -4.268 RESID 47 (A): C 178.457 178.457 177.041 1.416 RESID 47 (A): CA 52.699 52.699 52.102 0.598 RESID 47 (A): CB 19.300 19.300 19.509 -0.208 RESID 47 (A): H 7.425 7.425 7.437 -0.012 RESID 48 (T): N 109.456 109.456 115.852 -6.396 RESID 48 (T): C 174.625 174.625 174.649 -0.024 RESID 48 (T): CA 59.497 59.497 60.289 -0.792 RESID 48 (T): CB 68.913 68.913 68.793 0.120 RESID 48 (T): H 8.714 8.714 8.074 0.640 RESID 49 (P): C 176.943 176.943 178.340 -1.397 RESID 49 (P): CA 66.751 66.751 66.261 0.490 RESID 49 (P): CB 29.736 29.736 31.605 -1.869 RESID 50 (Q): N 116.430 116.430 117.384 -0.954 RESID 50 (Q): C 178.919 178.919 177.813 1.106 RESID 50 (Q): CA 59.693 59.693 59.028 0.665 RESID 50 (Q): CB 28.084 28.084 27.983 0.102 RESID 50 (Q): H 8.343 8.343 8.514 -0.171 RESID 51 (D): N 120.777 120.777 120.585 0.192 RESID 51 (D): C 178.224 178.224 179.081 -0.857 RESID 51 (D): CA 57.243 57.243 57.370 -0.127 RESID 51 (D): CB 40.659 40.659 40.547 0.112 RESID 51 (D): H 7.911 7.911 7.709 0.202 RESID 52 (L): N 120.348 120.348 119.896 0.452 RESID 52 (L): C 178.982 178.982 178.986 -0.004 RESID 52 (L): CA 57.719 57.719 58.218 -0.498 RESID 52 (L): CB 39.370 39.370 41.786 -2.416 RESID 52 (L): H 8.047 8.047 8.363 -0.316 RESID 53 (N): N 118.184 118.184 117.603 0.581 RESID 53 (N): C 178.149 178.149 177.956 0.193 RESID 53 (N): CA 56.040 56.040 56.334 -0.294 RESID 53 (N): CB 36.716 36.716 38.269 -1.553 RESID 53 (N): H 8.598 8.598 8.408 0.190 RESID 54 (T): N 120.221 120.221 118.836 1.385 RESID 54 (T): C 177.093 177.093 176.751 0.342 RESID 54 (T): CA 66.747 66.747 66.742 0.005 RESID 54 (T): CB 67.605 67.605 68.903 -1.298 RESID 54 (T): H 8.376 8.376 8.074 0.302 RESID 55 (M): N 120.351 120.351 119.824 0.527 RESID 55 (M): C 179.471 179.471 178.948 0.523 RESID 55 (M): CA 59.922 59.922 57.961 1.961 RESID 55 (M): CB 32.091 32.091 31.865 0.226 RESID 55 (M): H 7.899 7.899 7.960 -0.061 RESID 56 (L): N 121.056 121.056 119.617 1.439 RESID 56 (L): C 178.977 178.977 179.544 -0.567 RESID 56 (L): CA 57.792 57.792 57.509 0.283 RESID 56 (L): CB 40.223 40.223 41.401 -1.179 RESID 56 (L): H 8.531 8.531 8.010 0.521 RESID 57 (N): N 116.462 116.462 118.553 -2.091 RESID 57 (N): C 177.102 177.102 177.970 -0.868 RESID 57 (N): CA 54.773 54.773 56.527 -1.754 RESID 57 (N): CB 37.592 37.592 38.699 -1.107 RESID 57 (N): H 8.376 8.376 8.609 -0.233 RESID 58 (T): N 111.759 111.759 116.207 -4.448 RESID 58 (T): C 174.958 174.958 175.583 -0.625 RESID 58 (T): CA 63.640 63.640 65.979 -2.339 RESID 58 (T): CB 69.069 69.069 69.285 -0.216 RESID 58 (T): H 7.485 7.485 7.864 -0.379 RESID 59 (V): N 120.111 120.111 115.973 4.138 RESID 59 (V): C 175.994 175.994 176.590 -0.596 RESID 59 (V): CA 62.564 62.564 59.912 2.652 RESID 59 (V): CB 30.523 30.523 30.831 -0.308 RESID 59 (V): H 7.304 7.304 7.491 -0.187 RESID 60 (G): N 113.268 113.268 111.106 2.162 RESID 60 (G): C 174.472 174.472 175.259 -0.787 RESID 60 (G): CA 44.892 44.892 47.187 -2.295 RESID 60 (G): H 8.192 8.192 7.476 0.716 RESID 61 (G): N 108.982 108.982 108.496 0.486 RESID 61 (G): C 173.931 173.931 175.386 -1.455 RESID 61 (G): CA 44.891 44.891 45.983 -1.092 RESID 61 (G): H 8.208 8.208 8.377 -0.169 RESID 62 (H): N 119.366 119.366 122.205 -2.839 RESID 62 (H): CA 55.375 55.375 56.029 -0.654 RESID 62 (H): CB 28.338 28.338 27.806 0.532 RESID 62 (H): H 8.250 8.250 7.777 0.473 RESID 63 (Q): N 120.109 120.109 124.986 -4.877 RESID 63 (Q): C 178.616 178.616 177.556 1.060 RESID 63 (Q): CA 60.120 60.120 59.675 0.445 RESID 63 (Q): CB 27.520 27.520 28.967 -1.447 RESID 63 (Q): H 8.314 8.314 7.960 0.354 RESID 64 (A): N 122.074 122.074 121.686 0.388 RESID 64 (A): C 180.645 180.645 179.250 1.395 RESID 64 (A): CA 54.781 54.781 54.916 -0.135 RESID 64 (A): CB 16.830 16.830 17.799 -0.970 RESID 64 (A): H 8.641 8.641 8.548 0.093 RESID 65 (A): N 122.037 122.037 122.171 -0.134 RESID 65 (A): C 179.165 179.165 179.433 -0.268 RESID 65 (A): CA 54.300 54.300 54.785 -0.485 RESID 65 (A): CB 17.403 17.403 18.573 -1.170 RESID 65 (A): H 7.947 7.947 8.292 -0.345 RESID 66 (M): N 115.905 115.905 118.791 -2.886 RESID 66 (M): C 179.427 179.427 178.230 1.197 RESID 66 (M): CA 56.210 56.210 58.145 -1.935 RESID 66 (M): CB 29.680 29.680 31.997 -2.317 RESID 66 (M): H 8.328 8.328 8.513 -0.185 RESID 67 (Q): N 120.620 120.620 119.603 1.017 RESID 67 (Q): C 178.381 178.381 178.337 0.044 RESID 67 (Q): CA 58.494 58.494 58.711 -0.216 RESID 67 (Q): CB 26.902 26.902 28.180 -1.278 RESID 67 (Q): H 8.177 8.177 8.181 -0.004 RESID 68 (M): N 119.708 119.708 119.027 0.681 RESID 68 (M): C 179.669 179.669 178.781 0.888 RESID 68 (M): CA 58.422 58.422 59.620 -1.198 RESID 68 (M): CB 31.717 31.717 32.579 -0.862 RESID 68 (M): H 7.565 7.565 7.668 -0.103 RESID 69 (L): N 123.233 123.233 119.850 3.383 RESID 69 (L): C 178.454 178.454 178.800 -0.346 RESID 69 (L): CA 58.509 58.509 57.975 0.534 RESID 69 (L): CB 40.712 40.712 41.249 -0.537 RESID 69 (L): H 8.292 8.292 8.399 -0.107 RESID 70 (K): N 119.545 119.545 120.424 -0.879 RESID 70 (K): C 178.891 178.891 178.714 0.177 RESID 70 (K): CA 59.369 59.369 60.346 -0.977 RESID 70 (K): CB 30.800 30.800 32.317 -1.517 RESID 70 (K): H 8.309 8.309 8.389 -0.080 RESID 71 (E): N 119.052 119.052 118.119 0.933 RESID 71 (E): C 179.463 179.463 179.258 0.205 RESID 71 (E): CA 59.085 59.085 59.386 -0.301 RESID 71 (E): CB 28.395 28.395 29.586 -1.191 RESID 71 (E): H 8.167 8.167 7.965 0.202 RESID 72 (T): N 117.959 117.959 117.746 0.213 RESID 72 (T): C 175.916 175.916 176.494 -0.578 RESID 72 (T): CA 66.929 66.929 66.815 0.114 RESID 72 (T): CB 68.245 68.245 68.925 -0.680 RESID 72 (T): H 7.798 7.798 7.754 0.044 RESID 73 (I): N 122.304 122.304 121.671 0.633 RESID 73 (I): C 176.862 176.862 177.267 -0.405 RESID 73 (I): CA 65.578 65.578 65.090 0.489 RESID 73 (I): CB 37.005 37.005 37.758 -0.753 RESID 73 (I): H 8.264 8.264 8.538 -0.274 RESID 74 (N): N 116.969 116.969 118.473 -1.504 RESID 74 (N): C 178.642 178.642 177.173 1.469 RESID 74 (N): CA 55.608 55.608 57.015 -1.407 RESID 74 (N): CB 36.993 36.993 38.596 -1.603 RESID 74 (N): H 8.168 8.168 8.559 -0.391 RESID 75 (E): N 122.119 122.119 120.656 1.463 RESID 75 (E): C 179.549 179.549 178.744 0.805 RESID 75 (E): CA 58.922 58.922 59.713 -0.791 RESID 75 (E): CB 28.408 28.408 29.627 -1.219 RESID 75 (E): H 7.917 7.917 7.892 0.025 RESID 76 (E): N 120.864 120.864 118.693 2.171 RESID 76 (E): C 179.419 179.419 178.499 0.920 RESID 76 (E): CA 57.666 57.666 58.347 -0.681 RESID 76 (E): CB 26.090 26.090 28.336 -2.246 RESID 76 (E): H 8.093 8.093 8.113 -0.020 RESID 77 (A): N 124.313 124.313 121.329 2.984 RESID 77 (A): C 178.886 178.886 179.573 -0.687 RESID 77 (A): CA 54.409 54.409 54.855 -0.446 RESID 77 (A): CB 16.646 16.646 17.972 -1.326 RESID 77 (A): H 8.252 8.252 7.963 0.289 RESID 78 (A): N 119.677 119.677 120.826 -1.149 RESID 78 (A): C 181.363 181.363 179.761 1.602 RESID 78 (A): CA 54.216 54.216 54.483 -0.267 RESID 78 (A): CB 16.780 16.780 18.281 -1.501 RESID 78 (A): H 7.448 7.448 7.659 -0.211 RESID 79 (E): N 121.439 121.439 119.411 2.028 RESID 79 (E): C 178.435 178.435 178.422 0.013 RESID 79 (E): CA 58.108 58.108 58.652 -0.544 RESID 79 (E): CB 28.086 28.086 29.419 -1.333 RESID 79 (E): H 7.703 7.703 7.647 0.056 RESID 80 (W): N 121.542 121.542 122.030 -0.488 RESID 80 (W): C 179.638 179.638 177.893 1.745 RESID 80 (W): CA 61.332 61.332 60.489 0.843 RESID 80 (W): CB 28.839 28.839 29.585 -0.746 RESID 80 (W): H 8.403 8.403 8.654 -0.251 RESID 81 (D): N 120.032 120.032 118.004 2.028 RESID 81 (D): C 178.560 178.560 178.384 0.176 RESID 81 (D): CA 57.136 57.136 56.734 0.402 RESID 81 (D): CB 38.998 38.998 39.743 -0.745 RESID 81 (D): H 8.160 8.160 8.221 -0.061 RESID 82 (R): N 121.010 121.010 119.529 1.481 RESID 82 (R): C 178.218 178.218 178.142 0.076 RESID 82 (R): CA 58.773 58.773 58.183 0.590 RESID 82 (R): CB 29.634 29.634 30.233 -0.599 RESID 82 (R): H 7.773 7.773 7.375 0.398 RESID 83 (L): N 117.073 117.073 117.308 -0.235 RESID 83 (L): C 176.303 176.303 177.179 -0.876 RESID 83 (L): CA 54.728 54.728 56.269 -1.541 RESID 83 (L): CB 41.595 41.595 42.642 -1.047 RESID 83 (L): H 7.524 7.524 7.856 -0.332 RESID 84 (H): N 117.332 117.332 114.435 2.897 RESID 84 (H): CA 52.667 52.667 52.824 -0.157 RESID 84 (H): CB 26.492 26.492 28.466 -1.974 RESID 84 (H): H 7.605 7.605 7.881 -0.276 RESID 85 (P): C 177.121 177.121 176.804 0.317 RESID 85 (P): CA 62.693 62.693 62.557 0.136 RESID 85 (P): CB 30.970 30.970 32.465 -1.495 RESID 86 (V): N 121.026 121.026 123.775 -2.749 RESID 86 (V): C 176.285 176.285 176.076 0.209 RESID 86 (V): CA 61.702 61.702 63.086 -1.384 RESID 86 (V): CB 31.980 31.980 32.643 -0.663 RESID 86 (V): H 8.128 8.128 8.332 -0.204 RESID 87 (H): N 125.331 125.331 126.812 -1.481 RESID 87 (H): CA 55.413 55.413 55.455 -0.042 RESID 87 (H): CB 29.192 29.192 31.076 -1.883 RESID 87 (H): H 8.764 8.764 8.741 0.023 RESID 88 (A): N 127.669 127.669 129.030 -1.361 RESID 88 (A): C 177.486 177.486 177.890 -0.404 RESID 88 (A): CA 51.838 51.838 52.322 -0.484 RESID 88 (A): CB 18.382 18.382 19.043 -0.661 RESID 88 (A): H 8.390 8.390 8.400 -0.010 RESID 89 (G): N 109.329 109.329 108.246 1.083 RESID 89 (G): C 171.236 171.236 173.002 -1.766 RESID 89 (G): CA 43.948 43.948 44.135 -0.187 RESID 89 (G): H 7.941 7.941 7.345 0.596 RESID 90 (P): C 176.958 176.958 176.382 0.576 RESID 90 (P): CA 62.511 62.511 62.448 0.063 RESID 90 (P): CB 31.228 31.228 32.382 -1.154 RESID 91 (I): N 122.182 122.182 121.508 0.674 RESID 91 (I): C 175.783 175.783 176.223 -0.440 RESID 91 (I): CA 59.715 59.715 59.584 0.131 RESID 91 (I): CB 37.690 37.690 37.253 0.437 RESID 91 (I): H 8.241 8.241 8.169 0.072 RESID 92 (A): N 130.752 130.752 130.509 0.243 RESID 92 (A): C 175.049 175.049 176.917 -1.868 RESID 92 (A): CA 50.053 50.053 50.899 -0.846 RESID 92 (A): CB 17.025 17.025 18.520 -1.496 RESID 92 (A): H 8.263 8.263 8.374 -0.111 RESID 93 (P): C 178.175 178.175 177.068 1.107 RESID 93 (P): CA 63.531 63.531 64.527 -0.996 RESID 93 (P): CB 30.598 30.598 31.854 -1.256 RESID 94 (G): N 112.274 112.274 104.005 8.269 RESID 94 (G): C 174.269 174.269 173.925 0.344 RESID 94 (G): CA 44.950 44.950 44.850 0.100 RESID 94 (G): H 8.613 8.613 8.056 0.557 RESID 95 (Q): N 120.049 120.049 118.865 1.184 RESID 95 (Q): C 175.195 175.195 174.986 0.209 RESID 95 (Q): CA 54.181 54.181 54.436 -0.255 RESID 95 (Q): CB 28.964 28.964 30.894 -1.930 RESID 95 (Q): H 7.788 7.788 7.755 0.033 RESID 96 (M): N 121.542 121.542 120.086 1.456 RESID 96 (M): C 176.075 176.075 175.226 0.849 RESID 96 (M): CA 54.302 54.302 54.676 -0.374 RESID 96 (M): CB 33.487 33.487 34.568 -1.081 RESID 96 (M): H 8.414 8.414 8.273 0.141 RESID 97 (R): N 123.895 123.895 125.498 -1.603 RESID 97 (R): C 174.886 174.886 175.689 -0.803 RESID 97 (R): CA 54.851 54.851 56.230 -1.379 RESID 97 (R): CB 29.102 29.102 30.956 -1.854 RESID 97 (R): H 8.668 8.668 8.450 0.218 RESID 98 (E): N 123.454 123.454 122.809 0.645 RESID 98 (E): C 174.698 174.698 175.403 -0.705 RESID 98 (E): CA 53.934 53.934 54.580 -0.646 RESID 98 (E): CB 28.870 28.870 29.689 -0.818 RESID 98 (E): H 8.640 8.640 8.778 -0.138 RESID 99 (P): C 177.310 177.310 176.546 0.764 RESID 99 (P): CA 62.255 62.255 62.067 0.188 RESID 100 (R): N 122.249 122.249 120.590 1.659 RESID 100 (R): C 178.541 178.541 178.542 -0.001 RESID 100 (R): CA 52.791 52.791 55.187 -2.396 RESID 100 (R): CB 29.651 29.651 31.715 -2.064 RESID 100 (R): H 9.705 9.705 8.526 1.179 RESID 101 (G): N 117.171 117.171 109.449 7.722 RESID 101 (G): C 176.082 176.082 176.185 -0.103 RESID 101 (G): CA 47.978 47.978 47.251 0.728 RESID 101 (G): H 11.576 11.576 9.221 2.355 RESID 102 (S): N 115.107 115.107 116.193 -1.086 RESID 102 (S): C 176.928 176.928 175.950 0.978 RESID 102 (S): CA 60.505 60.505 61.700 -1.195 RESID 102 (S): CB 61.273 61.273 62.565 -1.292 RESID 102 (S): H 9.200 9.200 8.478 0.722 RESID 103 (D): N 123.327 123.327 123.393 -0.066 RESID 103 (D): C 179.792 179.792 177.946 1.846 RESID 103 (D): CA 56.436 56.436 57.041 -0.605 RESID 103 (D): CB 40.660 40.660 40.371 0.289 RESID 103 (D): H 7.313 7.313 7.412 -0.099 RESID 104 (I): N 126.089 126.089 119.027 7.062 RESID 104 (I): C 172.708 172.708 176.520 -3.812 RESID 104 (I): CA 65.268 65.268 64.021 1.247 RESID 104 (I): CB 35.733 35.733 37.454 -1.721 RESID 104 (I): H 7.376 7.376 7.461 -0.085 RESID 105 (A): N 112.574 112.574 118.127 -5.553 RESID 105 (A): C 177.245 177.245 177.456 -0.211 RESID 105 (A): CA 50.158 50.158 51.814 -1.656 RESID 105 (A): CB 17.583 17.583 19.251 -1.668 RESID 105 (A): H 6.905 6.905 7.578 -0.673 RESID 106 (G): N 102.545 102.545 106.390 -3.845 RESID 106 (G): C 173.806 173.806 175.418 -1.612 RESID 106 (G): CA 44.935 44.935 46.165 -1.230 RESID 106 (G): H 6.901 6.901 7.396 -0.495 RESID 107 (T): N 113.545 113.545 115.165 -1.620 RESID 107 (T): C 176.994 176.994 175.420 1.574 RESID 107 (T): CA 63.491 63.491 64.517 -1.026 RESID 107 (T): CB 68.163 68.163 69.073 -0.910 RESID 107 (T): H 8.167 8.167 7.920 0.247 RESID 108 (T): N 106.587 106.587 114.496 -7.909 RESID 108 (T): C 173.286 173.286 173.038 0.248 RESID 108 (T): CA 60.644 60.644 62.023 -1.379 RESID 108 (T): CB 68.841 68.841 69.502 -0.661 RESID 108 (T): H 7.078 7.078 7.603 -0.525 RESID 109 (S): N 112.545 112.545 116.095 -3.550 RESID 109 (S): C 174.072 174.072 173.105 0.967 RESID 109 (S): CA 53.759 53.759 56.932 -3.173 RESID 109 (S): CB 65.925 65.925 64.816 1.109 RESID 109 (S): H 7.063 7.063 7.864 -0.801 RESID 110 (T): N 113.000 113.000 117.084 -4.084 RESID 110 (T): C 175.876 175.876 175.484 0.392 RESID 110 (T): CA 59.109 59.109 60.951 -1.842 RESID 110 (T): CB 70.769 70.769 70.296 0.473 RESID 110 (T): H 8.787 8.787 8.327 0.460 RESID 111 (L): N 122.955 122.955 124.102 -1.147 RESID 111 (L): C 178.190 178.190 178.239 -0.049 RESID 111 (L): CA 57.509 57.509 58.936 -1.427 RESID 111 (L): CB 39.984 39.984 41.708 -1.724 RESID 111 (L): H 8.744 8.744 8.607 0.137 RESID 112 (Q): N 116.038 116.038 119.369 -3.331 RESID 112 (Q): C 179.694 179.694 177.763 1.931 RESID 112 (Q): CA 59.104 59.104 59.369 -0.265 RESID 112 (Q): CB 26.831 26.831 27.564 -0.733 RESID 112 (Q): H 8.087 8.087 8.837 -0.750 RESID 113 (E): N 121.141 121.141 117.929 3.212 RESID 113 (E): C 177.739 177.739 179.135 -1.396 RESID 113 (E): CA 58.363 58.363 59.497 -1.134 RESID 113 (E): CB 28.268 28.268 28.719 -0.451 RESID 113 (E): H 7.597 7.597 8.549 -0.952 RESID 114 (Q): N 118.191 118.191 119.563 -1.372 RESID 114 (Q): C 178.242 178.242 178.806 -0.564 RESID 114 (Q): CA 59.584 59.584 59.397 0.187 RESID 114 (Q): CB 26.944 26.944 28.955 -2.011 RESID 114 (Q): H 7.939 7.939 8.224 -0.285 RESID 115 (I): N 118.450 118.450 120.057 -1.607 RESID 115 (I): C 179.560 179.560 178.167 1.393 RESID 115 (I): CA 65.128 65.128 65.002 0.125 RESID 115 (I): CB 37.374 37.374 37.738 -0.364 RESID 115 (I): H 8.568 8.568 8.672 -0.104 RESID 116 (G): N 111.333 111.333 108.223 3.110 RESID 116 (G): C 176.068 176.068 175.564 0.504 RESID 116 (G): CA 46.753 46.753 46.813 -0.060 RESID 116 (G): H 8.096 8.096 8.116 -0.020 RESID 117 (W): N 121.898 121.898 121.208 0.690 RESID 117 (W): C 178.922 178.922 178.614 0.308 RESID 117 (W): CA 61.621 61.621 58.314 3.307 RESID 117 (W): CB 26.857 26.857 29.724 -2.867 RESID 117 (W): H 8.209 8.209 7.733 0.476 RESID 118 (M): N 116.542 116.542 117.616 -1.074 RESID 118 (M): C 177.388 177.388 177.182 0.206 RESID 118 (M): CA 59.236 59.236 58.794 0.442 RESID 118 (M): CB 33.926 33.926 33.092 0.834 RESID 118 (M): H 8.444 8.444 8.301 0.143 RESID 119 (T): N 105.059 105.059 109.086 -4.027 RESID 119 (T): C 173.698 173.698 174.872 -1.174 RESID 119 (T): CA 60.733 60.733 61.320 -0.587 RESID 119 (T): CB 69.513 69.513 69.387 0.126 RESID 119 (T): H 7.846 7.846 7.791 0.055 RESID 120 (H): N 123.771 123.771 123.764 0.007 RESID 120 (H): CA 56.833 56.833 56.811 0.022 RESID 120 (H): CB 28.064 28.064 30.852 -2.788 RESID 120 (H): H 7.164 7.164 7.797 -0.633 RESID 121 (N): N 119.903 119.903 120.262 -0.359 RESID 121 (N): C 172.676 172.676 173.370 -0.694 RESID 121 (N): CA 48.856 48.856 51.230 -2.374 RESID 121 (N): CB 39.097 39.097 38.232 0.865 RESID 121 (N): H 7.343 7.343 7.325 0.018 RESID 123 (P): C 177.534 177.534 176.369 1.165 RESID 123 (P): CA 63.741 63.741 62.837 0.904 RESID 123 (P): CB 31.775 31.775 32.159 -0.384 RESID 124 (I): N 122.849 122.849 122.022 0.827 RESID 124 (I): C 176.283 176.283 174.822 1.461 RESID 124 (I): CA 58.730 58.730 57.217 1.513 RESID 124 (I): CB 37.233 37.233 37.937 -0.704 RESID 124 (I): H 8.169 8.169 8.652 -0.483 RESID 125 (P): C 176.868 176.868 177.139 -0.271 RESID 125 (P): CA 62.385 62.385 62.218 0.167 RESID 125 (P): CB 27.782 27.782 29.493 -1.711 RESID 126 (V): N 116.294 116.294 118.801 -2.507 RESID 126 (V): C 176.590 176.590 177.223 -0.633 RESID 126 (V): CA 65.363 65.363 65.825 -0.462 RESID 126 (V): CB 29.835 29.835 30.776 -0.941 RESID 126 (V): H 8.970 8.970 8.041 0.929 RESID 127 (G): N 106.447 106.447 108.400 -1.953 RESID 127 (G): C 174.703 174.703 175.777 -1.074 RESID 127 (G): CA 46.749 46.749 47.415 -0.666 RESID 127 (G): H 7.652 7.652 8.541 -0.889 RESID 128 (E): N 121.623 121.623 121.887 -0.264 RESID 128 (E): C 179.564 179.564 178.872 0.692 RESID 128 (E): CA 57.803 57.803 59.768 -1.965 RESID 128 (E): CB 28.431 28.431 29.108 -0.677 RESID 128 (E): H 7.487 7.487 7.512 -0.025 RESID 129 (I): N 121.512 121.512 120.294 1.218 RESID 129 (I): C 176.160 176.160 177.411 -1.251 RESID 129 (I): CA 64.812 64.812 63.471 1.341 RESID 129 (I): CB 37.048 37.048 36.579 0.469 RESID 129 (I): H 7.989 7.989 8.006 -0.017 RESID 130 (Y): N 117.173 117.173 120.103 -2.930 RESID 130 (Y): C 178.253 178.253 177.315 0.938 RESID 130 (Y): CA 55.781 55.781 60.244 -4.463 RESID 130 (Y): CB 35.821 35.821 37.760 -1.939 RESID 130 (Y): H 7.165 7.165 7.692 -0.527 RESID 131 (K): N 116.783 116.783 119.495 -2.712 RESID 131 (K): C 177.704 177.704 178.560 -0.856 RESID 131 (K): CA 59.987 59.987 59.763 0.224 RESID 131 (K): CB 31.065 31.065 32.142 -1.077 RESID 131 (K): H 7.893 7.893 7.807 0.086 RESID 132 (R): N 118.109 118.109 119.642 -1.533 RESID 132 (R): C 179.163 179.163 178.752 0.411 RESID 132 (R): CA 59.443 59.443 59.569 -0.126 RESID 132 (R): CB 28.311 28.311 30.023 -1.712 RESID 132 (R): H 7.444 7.444 7.763 -0.319 RESID 133 (W): N 122.208 122.208 118.532 3.676 RESID 133 (W): C 178.412 178.412 178.951 -0.539 RESID 133 (W): CA 57.982 57.982 58.795 -0.813 RESID 133 (W): CB 28.473 28.473 28.580 -0.107 RESID 133 (W): H 7.848 7.848 7.538 0.310 RESID 134 (I): N 119.377 119.377 120.036 -0.659 RESID 134 (I): C 178.229 178.229 178.292 -0.063 RESID 134 (I): CA 64.967 64.967 65.799 -0.832 RESID 134 (I): CB 36.899 36.899 37.486 -0.587 RESID 134 (I): H 8.366 8.366 7.914 0.452 RESID 135 (I): N 121.583 121.583 120.034 1.549 RESID 135 (I): C 178.458 178.458 178.098 0.360 RESID 135 (I): CA 65.759 65.759 65.385 0.374 RESID 135 (I): CB 36.560 36.560 37.696 -1.136 RESID 135 (I): H 8.721 8.721 8.137 0.584 RESID 136 (L): N 122.910 122.910 120.920 1.990 RESID 136 (L): C 180.667 180.667 178.843 1.824 RESID 136 (L): CA 58.390 58.390 58.045 0.345 RESID 136 (L): CB 40.278 40.278 41.373 -1.095 RESID 136 (L): H 8.195 8.195 8.222 -0.027 RESID 137 (G): N 108.295 108.295 106.776 1.519 RESID 137 (G): C 175.559 175.559 176.150 -0.591 RESID 137 (G): CA 47.061 47.061 47.173 -0.112 RESID 137 (G): H 8.105 8.105 8.003 0.102 RESID 138 (L): N 123.082 123.082 122.573 0.509 RESID 138 (L): C 178.850 178.850 178.651 0.199 RESID 138 (L): CA 57.568 57.568 57.773 -0.205 RESID 138 (L): CB 40.986 40.986 41.610 -0.624 RESID 138 (L): H 9.333 9.333 8.349 0.984 RESID 139 (N): N 117.938 117.938 117.607 0.331 RESID 139 (N): C 177.742 177.742 177.450 0.292 RESID 139 (N): CA 56.583 56.583 56.518 0.065 RESID 139 (N): CB 38.574 38.574 38.388 0.186 RESID 139 (N): H 8.607 8.607 8.371 0.236 RESID 140 (K): N 119.634 119.634 119.980 -0.346 RESID 140 (K): C 178.941 178.941 179.189 -0.248 RESID 140 (K): CA 59.532 59.532 59.506 0.026 RESID 140 (K): CB 31.590 31.590 32.423 -0.833 RESID 140 (K): H 7.489 7.489 7.596 -0.107 RESID 141 (I): N 120.495 120.495 120.187 0.308 RESID 141 (I): C 178.242 178.242 178.325 -0.083 RESID 141 (I): CA 64.715 64.715 65.199 -0.484 RESID 141 (I): CB 37.361 37.361 38.160 -0.799 RESID 141 (I): H 7.820 7.820 7.959 -0.139 RESID 142 (V): N 118.963 118.963 118.853 0.110 RESID 142 (V): C 178.837 178.837 177.462 1.375 RESID 142 (V): CA 65.102 65.102 65.724 -0.622 RESID 142 (V): CB 30.802 30.802 31.320 -0.518 RESID 142 (V): H 8.420 8.420 8.251 0.169 RESID 143 (R): N 118.110 118.110 118.821 -0.711 RESID 143 (R): C 177.905 177.905 178.163 -0.258 RESID 143 (R): CA 58.020 58.020 58.817 -0.797 RESID 143 (R): CB 29.103 29.103 30.281 -1.178 RESID 143 (R): H 7.513 7.513 7.943 -0.430 RESID 144 (M): N 118.063 118.063 117.214 0.849 RESID 144 (M): CA 57.002 57.002 57.125 -0.123 RESID 144 (M): CB 31.937 31.937 32.343 -0.406 RESID 144 (M): H 7.708 7.708 7.792 -0.084 RESID 150 (I): C 175.950 175.950 175.848 0.102 RESID 150 (I): CA 54.937 54.937 61.426 -6.489 RESID 151 (L): N 121.739 121.739 122.615 -0.876 RESID 151 (L): C 179.081 179.081 177.457 1.624 RESID 151 (L): CA 57.887 57.887 57.581 0.306 RESID 151 (L): CB 40.276 40.276 42.341 -2.065 RESID 151 (L): H 8.088 8.088 8.166 -0.078 RESID 152 (D): N 116.919 116.919 116.583 0.336 RESID 152 (D): CA 54.733 54.733 53.154 1.579 RESID 152 (D): CB 37.577 37.577 41.136 -3.559 RESID 152 (D): H 8.280 8.280 8.582 -0.302 RESID 154 (R): C 175.767 175.767 175.278 0.489 RESID 154 (R): CA 53.765 53.765 53.721 0.044 RESID 154 (R): CB 31.828 31.828 32.467 -0.639 RESID 155 (Q): N 127.597 127.597 124.770 2.827 RESID 155 (Q): C 177.138 177.138 176.327 0.811 RESID 155 (Q): CA 55.402 55.402 56.048 -0.646 RESID 155 (Q): CB 26.369 26.369 29.006 -2.637 RESID 155 (Q): H 7.702 7.702 7.658 0.044 RESID 156 (G): N 116.971 116.971 113.572 3.399 RESID 156 (G): C 173.487 173.487 174.864 -1.377 RESID 156 (G): CA 44.620 44.620 43.374 1.246 RESID 156 (G): H 9.766 9.766 8.995 0.771 RESID 157 (P): C 177.024 177.024 177.198 -0.174 RESID 157 (P): CA 65.236 65.236 64.671 0.564 RESID 158 (K): N 115.398 115.398 115.946 -0.548 RESID 158 (K): C 175.647 175.647 175.713 -0.066 RESID 158 (K): CA 53.552 53.552 55.264 -1.712 RESID 158 (K): CB 31.288 31.288 32.767 -1.479 RESID 158 (K): H 8.449 8.449 8.054 0.395 RESID 159 (E): N 126.015 126.015 122.161 3.854 RESID 159 (E): C 174.613 174.613 174.881 -0.268 RESID 159 (E): CA 53.094 53.094 53.586 -0.491 RESID 159 (E): CB 30.960 30.960 30.297 0.663 RESID 159 (E): H 6.965 6.965 7.553 -0.589 RESID 160 (P): C 177.549 177.549 176.961 0.588 RESID 160 (P): CA 62.981 62.981 63.220 -0.239 RESID 160 (P): CB 31.569 31.569 32.133 -0.564 RESID 161 (F): N 128.330 128.330 125.343 2.987 RESID 161 (F): C 176.802 176.802 177.018 -0.216 RESID 161 (F): CA 62.509 62.509 62.176 0.333 RESID 161 (F): CB 38.425 38.425 39.693 -1.268 RESID 161 (F): H 9.365 9.365 9.159 0.206 RESID 162 (R): N 115.935 115.935 117.138 -1.203 RESID 162 (R): C 177.306 177.306 177.506 -0.200 RESID 162 (R): CA 59.309 59.309 59.309 -0.000 RESID 162 (R): CB 28.973 28.973 29.205 -0.232 RESID 162 (R): H 8.955 8.955 8.648 0.307 RESID 163 (D): N 119.341 119.341 120.772 -1.431 RESID 163 (D): C 178.200 178.200 178.034 0.166 RESID 163 (D): CA 56.673 56.673 56.902 -0.229 RESID 163 (D): CB 39.404 39.404 40.676 -1.272 RESID 163 (D): H 6.915 6.915 7.764 -0.849 RESID 164 (Y): N 124.517 124.517 122.621 1.896 RESID 164 (Y): C 176.010 176.010 177.421 -1.411 RESID 164 (Y): CA 59.022 59.022 60.645 -1.623 RESID 164 (Y): CB 37.334 37.334 38.278 -0.944 RESID 164 (Y): H 7.449 7.449 7.644 -0.195 RESID 165 (V): N 120.308 120.308 118.701 1.607 RESID 165 (V): C 177.809 177.809 178.209 -0.400 RESID 165 (V): CA 66.119 66.119 66.905 -0.786 RESID 165 (V): CB 30.516 30.516 30.399 0.117 RESID 165 (V): H 8.233 8.233 7.976 0.257 RESID 166 (D): N 118.556 118.556 119.714 -1.158 RESID 166 (D): C 178.967 178.967 178.775 0.192 RESID 166 (D): CA 57.397 57.397 57.568 -0.171 RESID 166 (D): CB 40.402 40.402 40.205 0.197 RESID 166 (D): H 7.477 7.477 7.817 -0.340 RESID 167 (R): N 119.305 119.305 120.308 -1.003 RESID 167 (R): C 179.130 179.130 178.493 0.637 RESID 167 (R): CA 59.632 59.632 59.355 0.277 RESID 167 (R): CB 29.301 29.301 30.283 -0.982 RESID 167 (R): H 7.763 7.763 7.871 -0.108 RESID 168 (F): N 124.615 124.615 120.940 3.675 RESID 168 (F): CA 61.879 61.879 61.720 0.159 RESID 168 (F): H 8.964 8.964 8.596 0.368 RESID 193 (N): C 175.073 175.073 173.907 1.166 RESID 193 (N): CA 52.412 52.412 53.108 -0.696 RESID 193 (N): CB 37.527 37.527 40.029 -2.502 RESID 194 (A): N 124.930 124.930 122.585 2.345 RESID 194 (A): C 175.707 175.707 176.982 -1.275 RESID 194 (A): CA 51.299 51.299 51.976 -0.677 RESID 194 (A): CB 17.885 17.885 19.556 -1.671 RESID 194 (A): H 7.170 7.170 7.439 -0.269 RESID 195 (N): N 119.594 119.594 119.707 -0.113 RESID 195 (N): C 172.979 172.979 175.269 -2.290 RESID 195 (N): CA 50.967 50.967 52.103 -1.136 RESID 195 (N): CB 34.808 34.808 37.333 -2.525 RESID 195 (N): H 8.983 8.983 8.473 0.510 RESID 196 (P): C 178.957 178.957 178.127 0.830 RESID 196 (P): CA 66.313 66.313 66.239 0.074 RESID 196 (P): CB 31.188 31.188 31.768 -0.580 RESID 197 (D): N 115.874 115.874 117.145 -1.271 RESID 197 (D): C 179.114 179.114 178.483 0.631 RESID 197 (D): CA 56.882 56.882 56.596 0.286 RESID 197 (D): CB 40.320 40.320 40.318 0.002 RESID 197 (D): H 7.625 7.625 8.697 -1.072 RESID 198 (C): N 116.924 116.924 119.752 -2.828 RESID 198 (C): C 176.465 176.465 176.107 0.358 RESID 198 (C): CA 63.169 63.169 61.848 1.321 RESID 198 (C): CB 27.167 27.167 28.293 -1.126 RESID 198 (C): H 8.464 8.464 8.843 -0.379 RESID 199 (K): N 122.133 122.133 120.725 1.408 RESID 199 (K): C 178.115 178.115 178.496 -0.381 RESID 199 (K): CA 60.964 60.964 60.057 0.907 RESID 199 (K): CB 31.361 31.361 32.201 -0.840 RESID 199 (K): H 9.412 9.412 8.463 0.949 RESID 200 (T): N 113.262 113.262 114.980 -1.718 RESID 200 (T): C 176.415 176.415 176.543 -0.128 RESID 200 (T): CA 66.219 66.219 66.558 -0.340 RESID 200 (T): CB 68.297 68.297 68.644 -0.347 RESID 200 (T): H 7.494 7.494 7.554 -0.060 RESID 201 (I): N 122.732 122.732 120.819 1.913 RESID 201 (I): C 178.415 178.415 178.250 0.165 RESID 201 (I): CA 63.967 63.967 64.169 -0.202 RESID 201 (I): CB 37.242 37.242 37.848 -0.606 RESID 201 (I): H 6.728 6.728 7.100 -0.372 RESID 202 (L): N 119.251 119.251 119.950 -0.699 RESID 202 (L): C 180.658 180.658 178.863 1.795 RESID 202 (L): CA 57.064 57.064 57.779 -0.715 RESID 202 (L): CB 40.987 40.987 41.367 -0.380 RESID 202 (L): H 8.385 8.385 8.419 -0.034 RESID 203 (K): N 119.240 119.240 117.522 1.718 RESID 203 (K): C 178.347 178.347 177.116 1.231 RESID 203 (K): CA 58.297 58.297 58.267 0.030 RESID 203 (K): CB 30.704 30.704 32.206 -1.502 RESID 203 (K): H 8.395 8.395 8.561 -0.166 RESID 204 (A): N 120.584 120.584 121.479 -0.895 RESID 204 (A): C 178.811 178.811 177.422 1.389 RESID 204 (A): CA 52.939 52.939 51.859 1.079 RESID 204 (A): CB 17.462 17.462 19.303 -1.841 RESID 204 (A): H 7.115 7.115 7.438 -0.323 RESID 205 (L): N 118.684 118.684 120.257 -1.573 RESID 205 (L): C 178.468 178.468 177.488 0.980 RESID 205 (L): CA 55.890 55.890 54.113 1.777 RESID 205 (L): CB 41.404 41.404 42.797 -1.393 RESID 205 (L): H 7.352 7.352 7.186 0.166 RESID 206 (G): N 104.984 104.984 107.550 -2.566 RESID 206 (G): C 171.732 171.732 174.630 -2.898 RESID 206 (G): CA 43.912 43.912 44.374 -0.462 RESID 206 (G): H 7.381 7.381 8.373 -0.992 RESID 207 (P): C 178.227 178.227 177.651 0.576 RESID 207 (P): CA 63.017 63.017 63.809 -0.792 RESID 207 (P): CB 30.945 30.945 32.035 -1.090 RESID 208 (G): N 110.320 110.320 106.509 3.811 RESID 208 (G): C 174.622 174.622 173.525 1.097 RESID 208 (G): CA 44.911 44.911 44.426 0.485 RESID 208 (G): H 8.686 8.686 8.291 0.395 RESID 209 (A): N 123.707 123.707 124.949 -1.242 RESID 209 (A): C 177.737 177.737 177.468 0.269 RESID 209 (A): CA 52.003 52.003 52.450 -0.447 RESID 209 (A): CB 18.744 18.744 19.461 -0.717 RESID 209 (A): H 7.150 7.150 7.804 -0.654 RESID 210 (T): N 113.619 113.619 118.637 -5.018 RESID 210 (T): C 175.876 175.876 175.897 -0.021 RESID 210 (T): CA 60.024 60.024 61.232 -1.208 RESID 210 (T): CB 70.901 70.901 70.060 0.841 RESID 210 (T): H 8.527 8.527 7.837 0.690 RESID 211 (L): N 122.955 122.955 126.426 -3.471 RESID 211 (L): C 179.156 179.156 177.941 1.215 RESID 211 (L): CA 57.708 57.708 58.206 -0.499 RESID 211 (L): CB 40.105 40.105 41.496 -1.391 RESID 211 (L): H 8.744 8.744 8.767 -0.023 RESID 212 (E): N 117.895 117.895 117.284 0.611 RESID 212 (E): C 179.562 179.562 178.674 0.888 RESID 212 (E): CA 59.890 59.890 59.563 0.327 RESID 212 (E): CB 28.175 28.175 28.540 -0.365 RESID 212 (E): H 8.475 8.475 8.935 -0.460 RESID 213 (E): N 120.952 120.952 120.433 0.519 RESID 213 (E): C 180.145 180.145 179.319 0.826 RESID 213 (E): CA 58.972 58.972 58.904 0.068 RESID 213 (E): CB 28.702 28.702 29.383 -0.681 RESID 213 (E): H 7.697 7.697 7.388 0.309 RESID 214 (M): N 120.336 120.336 119.065 1.271 RESID 214 (M): C 177.479 177.479 178.410 -0.931 RESID 214 (M): CA 59.799 59.799 59.755 0.044 RESID 214 (M): CB 32.189 32.189 32.669 -0.480 RESID 214 (M): H 8.425 8.425 8.436 -0.011 RESID 215 (M): N 117.288 117.288 119.474 -2.186 RESID 215 (M): C 179.727 179.727 177.927 1.800 RESID 215 (M): CA 58.940 58.940 58.416 0.524 RESID 215 (M): CB 31.779 31.779 32.229 -0.450 RESID 215 (M): H 8.724 8.724 8.407 0.317 RESID 216 (T): N 117.071 117.071 112.564 4.507 RESID 216 (T): C 176.723 176.723 177.070 -0.347 RESID 216 (T): CA 66.075 66.075 65.932 0.143 RESID 216 (T): CB 68.086 68.086 68.627 -0.541 RESID 216 (T): H 8.249 8.249 8.030 0.219 RESID 217 (A): N 123.326 123.326 125.263 -1.937 RESID 217 (A): C 179.598 179.598 178.912 0.686 RESID 217 (A): CA 54.428 54.428 54.511 -0.083 RESID 217 (A): CB 18.026 18.026 18.452 -0.426 RESID 217 (A): H 7.888 7.888 8.262 -0.374 RESID 218 (C): N 111.345 111.345 115.978 -4.633 RESID 218 (C): C 175.569 175.569 174.112 1.457 RESID 218 (C): CA 59.945 59.945 58.066 1.879 RESID 218 (C): CB 27.627 27.627 27.051 0.576 RESID 218 (C): H 7.323 7.323 7.740 -0.417 RESID 219 (Q): N 122.489 122.489 121.581 0.908 RESID 219 (Q): C 176.515 176.515 176.453 0.062 RESID 219 (Q): CA 57.867 57.867 57.261 0.606 RESID 219 (Q): CB 27.685 27.685 28.677 -0.992 RESID 219 (Q): H 7.449 7.449 7.418 0.031 RESID 220 (G): N 109.961 109.961 114.239 -4.278 RESID 220 (G): C 174.537 174.537 174.164 0.373 RESID 220 (G): CA 44.908 44.908 45.497 -0.589 RESID 220 (G): H 8.537 8.537 8.663 -0.126 N HA C CA CB H RESID 3 (V): 0.267 ----- -0.296 -1.458 -1.979 -0.198 RESID 4 (Q): 0.685 ----- 1.570 0.501 0.166 -0.126 RESID 5 (N): 3.612 ----- -0.137 -2.771 -1.702 -0.029 RESID 6 (L): -3.336 ----- 0.258 0.215 0.014 -0.450 RESID 7 (Q): -2.357 ----- -0.360 0.238 -1.715 -1.164 RESID 8 (G): 0.419 ----- 0.063 0.121 ----- 0.238 RESID 9 (Q): 0.375 ----- -0.562 -1.260 -0.930 0.111 RESID 10 (M): -1.091 ----- -0.629 0.106 -0.541 -0.203 RESID 11 (V): 4.795 ----- 0.345 0.725 -1.034 0.199 RESID 12 (H): -0.256 ----- ----- 0.311 0.875 -0.027 RESID 13 (Q): -0.698 ----- -0.639 -0.700 0.673 -0.024 RESID 14 (A): -1.117 ----- 0.180 -0.582 -1.683 -0.161 RESID 15 (I): -1.276 ----- -1.666 -0.476 -0.556 -0.234 RESID 16 (S): 0.633 ----- -0.009 -2.173 -0.459 0.167 RESID 17 (P): ----- ----- 0.582 -0.565 -0.705 ----- RESID 18 (R): -0.353 ----- 1.010 -1.114 -0.816 -0.754 RESID 19 (T): 3.983 ----- -0.636 0.138 -0.514 0.283 RESID 20 (L): -1.657 ----- -0.994 -0.329 -1.295 -0.621 RESID 21 (N): -1.290 ----- -0.188 -0.329 -0.161 0.186 RESID 22 (A): -1.214 ----- ----- -0.683 -0.774 -0.330 RESID 23 (W): ----- ----- -2.225 -1.917 ----- ----- RESID 24 (V): -1.001 ----- 0.761 0.016 -1.143 0.009 RESID 25 (K): -2.433 ----- 0.190 -0.078 -1.061 0.134 RESID 26 (V): ----- ----- -0.584 -1.284 ----- ----- RESID 27 (V): 1.379 ----- 1.594 -1.050 ----- -0.040 RESID 28 (E): 1.120 ----- -0.675 -0.518 -0.512 0.665 RESID 29 (E): -1.048 ----- 0.127 -0.131 -0.353 -0.060 RESID 30 (K): -3.551 ----- 1.035 0.950 1.519 0.051 RESID 31 (A): -0.100 ----- -2.861 -1.768 -1.764 0.385 RESID 32 (F): -2.746 ----- 0.089 1.332 -1.416 -1.173 RESID 33 (S): -4.202 ----- -0.871 -1.021 -0.681 -0.492 RESID 34 (P): ----- ----- 0.189 0.378 -0.939 ----- RESID 35 (E): -1.308 ----- -1.370 -0.645 -0.193 -0.321 RESID 36 (V): -2.384 ----- -1.027 -1.428 -0.912 0.218 RESID 37 (I): -1.102 ----- 0.296 0.912 -1.073 -0.161 RESID 38 (P): ----- ----- 1.146 -0.947 -1.886 ----- RESID 39 (M): -0.234 ----- -1.006 0.330 -0.537 -0.511 RESID 40 (F): -0.085 ----- 1.633 -0.103 -1.158 -0.237 RESID 41 (S): -0.694 ----- -0.872 0.766 ----- 0.259 RESID 42 (A): -2.565 ----- 0.439 -0.388 -1.128 0.136 RESID 43 (L): ----- ----- -1.602 -1.232 ----- ----- RESID 44 (S): -2.537 ----- 1.181 -0.199 0.583 -0.454 RESID 45 (E): 4.273 ----- 0.903 0.347 -1.078 -0.075 RESID 46 (G): 4.570 ----- 0.075 0.397 ----- 0.500 RESID 47 (A): -4.268 ----- 1.416 0.598 -0.208 -0.012 RESID 48 (T): -6.396 ----- -0.024 -0.792 0.120 0.640 RESID 49 (P): ----- ----- -1.397 0.490 -1.869 ----- RESID 50 (Q): -0.954 ----- 1.106 0.665 0.102 -0.171 RESID 51 (D): 0.192 ----- -0.857 -0.127 0.112 0.202 RESID 52 (L): 0.452 ----- -0.004 -0.498 -2.416 -0.316 RESID 53 (N): 0.581 ----- 0.193 -0.294 -1.553 0.190 RESID 54 (T): 1.385 ----- 0.342 0.005 -1.298 0.302 RESID 55 (M): 0.527 ----- 0.523 1.961 0.226 -0.061 RESID 56 (L): 1.439 ----- -0.567 0.283 -1.179 0.521 RESID 57 (N): -2.091 ----- -0.868 -1.754 -1.107 -0.233 RESID 58 (T): -4.448 ----- -0.625 -2.339 -0.216 -0.379 RESID 59 (V): 4.138 ----- -0.596 2.652 -0.308 -0.187 RESID 60 (G): 2.162 ----- -0.787 -2.295 ----- 0.716 RESID 61 (G): 0.486 ----- -1.455 -1.092 ----- -0.169 RESID 62 (H): -2.839 ----- ----- -0.654 0.532 0.473 RESID 63 (Q): -4.877 ----- 1.060 0.445 -1.447 0.354 RESID 64 (A): 0.388 ----- 1.395 -0.135 -0.970 0.093 RESID 65 (A): -0.134 ----- -0.268 -0.485 -1.170 -0.345 RESID 66 (M): -2.886 ----- 1.197 -1.935 -2.317 -0.185 RESID 67 (Q): 1.017 ----- 0.044 -0.216 -1.278 -0.004 RESID 68 (M): 0.681 ----- 0.888 -1.198 -0.862 -0.103 RESID 69 (L): 3.383 ----- -0.346 0.534 -0.537 -0.107 RESID 70 (K): -0.879 ----- 0.177 -0.977 -1.517 -0.080 RESID 71 (E): 0.933 ----- 0.205 -0.301 -1.191 0.202 RESID 72 (T): 0.213 ----- -0.578 0.114 -0.680 0.044 RESID 73 (I): 0.633 ----- -0.405 0.489 -0.753 -0.274 RESID 74 (N): -1.504 ----- 1.469 -1.407 -1.603 -0.391 RESID 75 (E): 1.463 ----- 0.805 -0.791 -1.219 0.025 RESID 76 (E): 2.171 ----- 0.920 -0.681 -2.246 -0.020 RESID 77 (A): 2.984 ----- -0.687 -0.446 -1.326 0.289 RESID 78 (A): -1.149 ----- 1.602 -0.267 -1.501 -0.211 RESID 79 (E): 2.028 ----- 0.013 -0.544 -1.333 0.056 RESID 80 (W): -0.488 ----- 1.745 0.843 -0.746 -0.251 RESID 81 (D): 2.028 ----- 0.176 0.402 -0.745 -0.061 RESID 82 (R): 1.481 ----- 0.076 0.590 -0.599 0.398 RESID 83 (L): -0.235 ----- -0.876 -1.541 -1.047 -0.332 RESID 84 (H): 2.897 ----- ----- -0.157 -1.974 -0.276 RESID 85 (P): ----- ----- 0.317 0.136 -1.495 ----- RESID 86 (V): -2.749 ----- 0.209 -1.384 -0.663 -0.204 RESID 87 (H): -1.481 ----- ----- -0.042 -1.883 0.023 RESID 88 (A): -1.361 ----- -0.404 -0.484 -0.661 -0.010 RESID 89 (G): 1.083 ----- -1.766 -0.187 ----- 0.596 RESID 90 (P): ----- ----- 0.576 0.063 -1.154 ----- RESID 91 (I): 0.674 ----- -0.440 0.131 0.437 0.072 RESID 92 (A): 0.243 ----- -1.868 -0.846 -1.496 -0.111 RESID 93 (P): ----- ----- 1.107 -0.996 -1.256 ----- RESID 94 (G): 8.269 ----- 0.344 0.100 ----- 0.557 RESID 95 (Q): 1.184 ----- 0.209 -0.255 -1.930 0.033 RESID 96 (M): 1.456 ----- 0.849 -0.374 -1.081 0.141 RESID 97 (R): -1.603 ----- -0.803 -1.379 -1.854 0.218 RESID 98 (E): 0.645 ----- -0.705 -0.646 -0.818 -0.138 RESID 99 (P): ----- ----- 0.764 0.188 ----- ----- RESID 100 (R): 1.659 ----- -0.001 -2.396 -2.064 1.179 RESID 101 (G): 7.722 ----- -0.103 0.728 ----- 2.355 RESID 102 (S): -1.086 ----- 0.978 -1.195 -1.292 0.722 RESID 103 (D): -0.066 ----- 1.846 -0.605 0.289 -0.099 RESID 104 (I): 7.062 ----- -3.812 1.247 -1.721 -0.085 RESID 105 (A): -5.553 ----- -0.211 -1.656 -1.668 -0.673 RESID 106 (G): -3.845 ----- -1.612 -1.230 ----- -0.495 RESID 107 (T): -1.620 ----- 1.574 -1.026 -0.910 0.247 RESID 108 (T): -7.909 ----- 0.248 -1.379 -0.661 -0.525 RESID 109 (S): -3.550 ----- 0.967 -3.173 1.109 -0.801 RESID 110 (T): -4.084 ----- 0.392 -1.842 0.473 0.460 RESID 111 (L): -1.147 ----- -0.049 -1.427 -1.724 0.137 RESID 112 (Q): -3.331 ----- 1.931 -0.265 -0.733 -0.750 RESID 113 (E): 3.212 ----- -1.396 -1.134 -0.451 -0.952 RESID 114 (Q): -1.372 ----- -0.564 0.187 -2.011 -0.285 RESID 115 (I): -1.607 ----- 1.393 0.125 -0.364 -0.104 RESID 116 (G): 3.110 ----- 0.504 -0.060 ----- -0.020 RESID 117 (W): 0.690 ----- 0.308 3.307 -2.867 0.476 RESID 118 (M): -1.074 ----- 0.206 0.442 0.834 0.143 RESID 119 (T): -4.027 ----- -1.174 -0.587 0.126 0.055 RESID 120 (H): 0.007 ----- ----- 0.022 -2.788 -0.633 RESID 121 (N): -0.359 ----- -0.694 -2.374 0.865 0.018 RESID 123 (P): ----- ----- 1.165 0.904 -0.384 ----- RESID 124 (I): 0.827 ----- 1.461 1.513 -0.704 -0.483 RESID 125 (P): ----- ----- -0.271 0.167 -1.711 ----- RESID 126 (V): -2.507 ----- -0.633 -0.462 -0.941 0.929 RESID 127 (G): -1.953 ----- -1.074 -0.666 ----- -0.889 RESID 128 (E): -0.264 ----- 0.692 -1.965 -0.677 -0.025 RESID 129 (I): 1.218 ----- -1.251 1.341 0.469 -0.017 RESID 130 (Y): -2.930 ----- 0.938 -4.463 -1.939 -0.527 RESID 131 (K): -2.712 ----- -0.856 0.224 -1.077 0.086 RESID 132 (R): -1.533 ----- 0.411 -0.126 -1.712 -0.319 RESID 133 (W): 3.676 ----- -0.539 -0.813 -0.107 0.310 RESID 134 (I): -0.659 ----- -0.063 -0.832 -0.587 0.452 RESID 135 (I): 1.549 ----- 0.360 0.374 -1.136 0.584 RESID 136 (L): 1.990 ----- 1.824 0.345 -1.095 -0.027 RESID 137 (G): 1.519 ----- -0.591 -0.112 ----- 0.102 RESID 138 (L): 0.509 ----- 0.199 -0.205 -0.624 0.984 RESID 139 (N): 0.331 ----- 0.292 0.065 0.186 0.236 RESID 140 (K): -0.346 ----- -0.248 0.026 -0.833 -0.107 RESID 141 (I): 0.308 ----- -0.083 -0.484 -0.799 -0.139 RESID 142 (V): 0.110 ----- 1.375 -0.622 -0.518 0.169 RESID 143 (R): -0.711 ----- -0.258 -0.797 -1.178 -0.430 RESID 144 (M): 0.849 ----- ----- -0.123 -0.406 -0.084 RESID 150 (I): ----- ----- 0.102 -6.489 ----- ----- RESID 151 (L): -0.876 ----- 1.624 0.306 -2.065 -0.078 RESID 152 (D): 0.336 ----- ----- 1.579 -3.559 -0.302 RESID 154 (R): ----- ----- 0.489 0.044 -0.639 ----- RESID 155 (Q): 2.827 ----- 0.811 -0.646 -2.637 0.044 RESID 156 (G): 3.399 ----- -1.377 1.246 ----- 0.771 RESID 157 (P): ----- ----- -0.174 0.564 ----- ----- RESID 158 (K): -0.548 ----- -0.066 -1.712 -1.479 0.395 RESID 159 (E): 3.854 ----- -0.268 -0.491 0.663 -0.589 RESID 160 (P): ----- ----- 0.588 -0.239 -0.564 ----- RESID 161 (F): 2.987 ----- -0.216 0.333 -1.268 0.206 RESID 162 (R): -1.203 ----- -0.200 -0.000 -0.232 0.307 RESID 163 (D): -1.431 ----- 0.166 -0.229 -1.272 -0.849 RESID 164 (Y): 1.896 ----- -1.411 -1.623 -0.944 -0.195 RESID 165 (V): 1.607 ----- -0.400 -0.786 0.117 0.257 RESID 166 (D): -1.158 ----- 0.192 -0.171 0.197 -0.340 RESID 167 (R): -1.003 ----- 0.637 0.277 -0.982 -0.108 RESID 168 (F): 3.675 ----- ----- 0.159 ----- 0.368 RESID 193 (N): ----- ----- 1.166 -0.696 -2.502 ----- RESID 194 (A): 2.345 ----- -1.275 -0.677 -1.671 -0.269 RESID 195 (N): -0.113 ----- -2.290 -1.136 -2.525 0.510 RESID 196 (P): ----- ----- 0.830 0.074 -0.580 ----- RESID 197 (D): -1.271 ----- 0.631 0.286 0.002 -1.072 RESID 198 (C): -2.828 ----- 0.358 1.321 -1.126 -0.379 RESID 199 (K): 1.408 ----- -0.381 0.907 -0.840 0.949 RESID 200 (T): -1.718 ----- -0.128 -0.340 -0.347 -0.060 RESID 201 (I): 1.913 ----- 0.165 -0.202 -0.606 -0.372 RESID 202 (L): -0.699 ----- 1.795 -0.715 -0.380 -0.034 RESID 203 (K): 1.718 ----- 1.231 0.030 -1.502 -0.166 RESID 204 (A): -0.895 ----- 1.389 1.079 -1.841 -0.323 RESID 205 (L): -1.573 ----- 0.980 1.777 -1.393 0.166 RESID 206 (G): -2.566 ----- -2.898 -0.462 ----- -0.992 RESID 207 (P): ----- ----- 0.576 -0.792 -1.090 ----- RESID 208 (G): 3.811 ----- 1.097 0.485 ----- 0.395 RESID 209 (A): -1.242 ----- 0.269 -0.447 -0.717 -0.654 RESID 210 (T): -5.018 ----- -0.021 -1.208 0.841 0.690 RESID 211 (L): -3.471 ----- 1.215 -0.499 -1.391 -0.023 RESID 212 (E): 0.611 ----- 0.888 0.327 -0.365 -0.460 RESID 213 (E): 0.519 ----- 0.826 0.068 -0.681 0.309 RESID 214 (M): 1.271 ----- -0.931 0.044 -0.480 -0.011 RESID 215 (M): -2.186 ----- 1.800 0.524 -0.450 0.317 RESID 216 (T): 4.507 ----- -0.347 0.143 -0.541 0.219 RESID 217 (A): -1.937 ----- 0.686 -0.083 -0.426 -0.374 RESID 218 (C): -4.633 ----- 1.457 1.879 0.576 -0.417 RESID 219 (Q): 0.908 ----- 0.062 0.606 -0.992 0.031 RESID 220 (G): -4.278 ----- 0.373 -0.589 ----- -0.126 DATA CS_STAT_INFO N RMS: 2.563 ppm Count: 168 Average Difference: 0.129 +/- 2.568 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.996 ppm Count: 179 Average Difference: -0.067 +/- 0.997 ppm DATA CS_STAT_INFO CA RMS: 1.142 ppm Count: 188 Average Difference: 0.324 +/- 1.098 ppm DATA CS_STAT_INFO CB RMS: 1.262 ppm Count: 164 Average Difference: 0.903 +/- 0.884 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 168 Average Difference: 0.018 +/- 0.457 ppm ############################################################################ For conformer 49: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 118.194 3.603 RESID 2 (I): C 175.076 175.076 174.262 0.814 RESID 2 (I): CA 60.065 60.065 58.952 1.113 RESID 2 (I): CB 36.922 36.922 40.227 -3.305 RESID 2 (I): H 8.833 8.833 8.121 0.712 RESID 3 (V): N 123.386 123.386 123.562 -0.176 RESID 3 (V): C 173.600 173.600 174.637 -1.037 RESID 3 (V): CA 58.889 58.889 60.300 -1.411 RESID 3 (V): CB 34.329 34.329 36.223 -1.894 RESID 3 (V): H 8.866 8.866 9.088 -0.222 RESID 4 (Q): N 122.509 122.509 120.944 1.565 RESID 4 (Q): C 176.878 176.878 176.078 0.800 RESID 4 (Q): CA 54.598 54.598 54.134 0.464 RESID 4 (Q): CB 29.830 29.830 30.000 -0.170 RESID 4 (Q): H 8.295 8.295 8.474 -0.179 RESID 5 (N): N 124.919 124.919 122.178 2.741 RESID 5 (N): C 177.265 177.265 177.463 -0.198 RESID 5 (N): CA 50.735 50.735 53.287 -2.552 RESID 5 (N): CB 38.044 38.044 38.923 -0.879 RESID 5 (N): H 8.826 8.826 8.815 0.011 RESID 6 (L): N 119.054 119.054 122.081 -3.027 RESID 6 (L): C 178.117 178.117 177.901 0.216 RESID 6 (L): CA 57.091 57.091 57.216 -0.125 RESID 6 (L): CB 40.486 40.486 40.687 -0.201 RESID 6 (L): H 8.122 8.122 8.580 -0.458 RESID 7 (Q): N 116.418 116.418 117.842 -1.424 RESID 7 (Q): C 176.219 176.219 176.464 -0.245 RESID 7 (Q): CA 55.744 55.744 55.587 0.157 RESID 7 (Q): CB 27.704 27.704 28.733 -1.029 RESID 7 (Q): H 7.508 7.508 7.799 -0.291 RESID 8 (G): N 108.195 108.195 106.707 1.488 RESID 8 (G): C 174.173 174.173 174.014 0.159 RESID 8 (G): CA 44.989 44.989 45.042 -0.053 RESID 8 (G): H 8.030 8.030 7.545 0.485 RESID 9 (Q): N 120.479 120.479 119.032 1.447 RESID 9 (Q): C 175.131 175.131 175.562 -0.431 RESID 9 (Q): CA 53.889 53.889 54.853 -0.964 RESID 9 (Q): CB 28.735 28.735 29.229 -0.494 RESID 9 (Q): H 7.856 7.856 8.119 -0.263 RESID 10 (M): N 121.290 121.290 121.058 0.232 RESID 10 (M): C 175.928 175.928 176.292 -0.364 RESID 10 (M): CA 53.759 53.759 54.091 -0.332 RESID 10 (M): CB 30.347 30.347 31.146 -0.799 RESID 10 (M): H 8.403 8.403 8.553 -0.150 RESID 11 (V): N 120.364 120.364 116.788 3.576 RESID 11 (V): C 174.208 174.208 174.257 -0.049 RESID 11 (V): CA 59.235 59.235 58.685 0.550 RESID 11 (V): CB 34.606 34.606 35.587 -0.981 RESID 11 (V): H 9.036 9.036 8.831 0.205 RESID 12 (H): N 121.877 121.877 122.780 -0.903 RESID 12 (H): CA 56.827 56.827 56.332 0.495 RESID 12 (H): CB 31.713 31.713 30.837 0.875 RESID 12 (H): H 8.642 8.642 8.524 0.118 RESID 13 (Q): N 126.102 126.102 126.952 -0.850 RESID 13 (Q): C 173.703 173.703 174.162 -0.459 RESID 13 (Q): CA 53.626 53.626 54.145 -0.519 RESID 13 (Q): CB 31.524 31.524 30.724 0.800 RESID 13 (Q): H 7.905 7.905 7.750 0.155 RESID 14 (A): N 125.798 125.798 127.041 -1.243 RESID 14 (A): C 178.115 178.115 178.061 0.054 RESID 14 (A): CA 51.739 51.739 52.175 -0.437 RESID 14 (A): CB 18.009 18.009 19.704 -1.695 RESID 14 (A): H 8.248 8.248 8.376 -0.128 RESID 15 (I): N 121.853 121.853 118.253 3.600 RESID 15 (I): C 174.670 174.670 176.168 -1.498 RESID 15 (I): CA 61.604 61.604 61.394 0.210 RESID 15 (I): CB 37.613 37.613 38.160 -0.547 RESID 15 (I): H 8.207 8.207 8.373 -0.166 RESID 16 (S): N 123.681 123.681 121.068 2.613 RESID 16 (S): C 174.298 174.298 174.528 -0.230 RESID 16 (S): CA 55.823 55.823 56.435 -0.612 RESID 16 (S): CB 63.057 63.057 64.129 -1.072 RESID 16 (S): H 8.391 8.391 8.447 -0.056 RESID 17 (P): C 178.827 178.827 177.947 0.880 RESID 17 (P): CA 65.038 65.038 65.177 -0.139 RESID 17 (P): CB 31.142 31.142 31.732 -0.590 RESID 18 (R): N 116.467 116.467 117.082 -0.615 RESID 18 (R): C 179.351 179.351 177.806 1.545 RESID 18 (R): CA 58.853 58.853 59.665 -0.812 RESID 18 (R): CB 28.926 28.926 29.825 -0.899 RESID 18 (R): H 7.914 7.914 7.636 0.278 RESID 19 (T): N 119.838 119.838 117.683 2.155 RESID 19 (T): C 175.796 175.796 176.522 -0.726 RESID 19 (T): CA 65.919 65.919 67.043 -1.124 RESID 19 (T): CB 67.762 67.762 68.343 -0.581 RESID 19 (T): H 7.620 7.620 7.343 0.277 RESID 20 (L): N 121.383 121.383 122.784 -1.401 RESID 20 (L): C 178.591 178.591 178.183 0.408 RESID 20 (L): CA 57.802 57.802 58.313 -0.511 RESID 20 (L): CB 40.426 40.426 41.923 -1.497 RESID 20 (L): H 7.963 7.963 8.471 -0.508 RESID 21 (N): N 116.284 116.284 117.443 -1.159 RESID 21 (N): C 177.526 177.526 177.433 0.093 RESID 21 (N): CA 55.679 55.679 56.701 -1.022 RESID 21 (N): CB 37.657 37.657 38.141 -0.484 RESID 21 (N): H 8.518 8.518 8.323 0.195 RESID 22 (A): N 122.464 122.464 123.779 -1.315 RESID 22 (A): CA 54.486 54.486 55.115 -0.630 RESID 22 (A): CB 17.409 17.409 18.117 -0.709 RESID 22 (A): H 7.686 7.686 8.054 -0.368 RESID 23 (W): C 175.906 175.906 178.029 -2.123 RESID 23 (W): CA 58.118 58.118 60.260 -2.142 RESID 24 (V): N 118.364 118.364 114.722 3.642 RESID 24 (V): C 178.306 178.306 177.745 0.561 RESID 24 (V): CA 66.121 66.121 65.399 0.722 RESID 24 (V): CB 30.675 30.675 31.300 -0.625 RESID 24 (V): H 8.211 8.211 8.140 0.071 RESID 25 (K): N 118.058 118.058 121.186 -3.128 RESID 25 (K): C 178.704 178.704 178.567 0.137 RESID 25 (K): CA 58.386 58.386 58.086 0.300 RESID 25 (K): CB 30.792 30.792 32.008 -1.216 RESID 25 (K): H 7.664 7.664 7.597 0.067 RESID 26 (V): C 177.469 177.469 178.159 -0.690 RESID 26 (V): CA 65.601 65.601 66.882 -1.281 RESID 27 (V): N 120.450 120.450 119.302 1.148 RESID 27 (V): C 179.017 179.017 177.873 1.144 RESID 27 (V): CA 65.332 65.332 66.105 -0.773 RESID 27 (V): H 7.267 7.267 7.469 -0.202 RESID 28 (E): N 120.013 120.013 118.460 1.553 RESID 28 (E): C 178.548 178.548 179.238 -0.690 RESID 28 (E): CA 58.829 58.829 59.381 -0.552 RESID 28 (E): CB 28.996 28.996 29.511 -0.515 RESID 28 (E): H 8.152 8.152 7.559 0.593 RESID 29 (E): N 116.341 116.341 118.739 -2.398 RESID 29 (E): C 178.425 178.425 178.564 -0.139 RESID 29 (E): CA 58.074 58.074 58.004 0.070 RESID 29 (E): CB 29.963 29.963 30.171 -0.208 RESID 29 (E): H 8.016 8.016 8.072 -0.056 RESID 30 (K): N 115.917 115.917 120.578 -4.661 RESID 30 (K): C 176.723 176.723 175.783 0.940 RESID 30 (K): CA 54.979 54.979 54.045 0.934 RESID 30 (K): CB 31.428 31.428 30.290 1.138 RESID 30 (K): H 8.305 8.305 8.345 -0.040 RESID 31 (A): N 123.568 123.568 123.502 0.066 RESID 31 (A): C 174.002 174.002 177.057 -3.055 RESID 31 (A): CA 52.659 52.659 54.658 -1.999 RESID 31 (A): CB 16.561 16.561 18.283 -1.722 RESID 31 (A): H 7.776 7.776 7.350 0.426 RESID 32 (F): N 113.734 113.734 114.089 -0.355 RESID 32 (F): C 174.655 174.655 174.106 0.549 RESID 32 (F): CA 57.609 57.609 54.748 2.861 RESID 32 (F): CB 36.684 36.684 37.774 -1.090 RESID 32 (F): H 7.165 7.165 7.232 -0.067 RESID 33 (S): N 114.771 114.771 118.324 -3.553 RESID 33 (S): C 173.330 173.330 174.694 -1.364 RESID 33 (S): CA 56.575 56.575 55.990 0.585 RESID 33 (S): CB 62.710 62.710 63.953 -1.243 RESID 33 (S): H 7.103 7.103 7.472 -0.369 RESID 34 (P): C 178.587 178.587 178.185 0.402 RESID 34 (P): CA 65.758 65.758 65.139 0.619 RESID 34 (P): CB 30.853 30.853 31.774 -0.921 RESID 35 (E): N 116.146 116.146 118.253 -2.107 RESID 35 (E): C 177.344 177.344 178.648 -1.304 RESID 35 (E): CA 58.325 58.325 58.814 -0.489 RESID 35 (E): CB 28.896 28.896 29.265 -0.369 RESID 35 (E): H 8.524 8.524 7.729 0.795 RESID 36 (V): N 117.234 117.234 119.760 -2.526 RESID 36 (V): C 176.812 176.812 177.600 -0.788 RESID 36 (V): CA 64.662 64.662 66.198 -1.536 RESID 36 (V): CB 30.815 30.815 31.729 -0.914 RESID 36 (V): H 8.182 8.182 7.921 0.261 RESID 37 (I): N 119.576 119.576 120.424 -0.848 RESID 37 (I): C 175.364 175.364 174.953 0.411 RESID 37 (I): CA 67.294 67.294 67.110 0.184 RESID 37 (I): CB 34.073 34.073 35.533 -1.460 RESID 37 (I): H 7.438 7.438 7.513 -0.075 RESID 38 (P): C 180.208 180.208 179.048 1.160 RESID 38 (P): CA 64.949 64.949 65.948 -0.999 RESID 38 (P): CB 29.647 29.647 31.582 -1.935 RESID 39 (M): N 116.366 116.366 116.577 -0.211 RESID 39 (M): C 177.328 177.328 178.345 -1.017 RESID 39 (M): CA 57.774 57.774 57.318 0.456 RESID 39 (M): CB 31.107 31.107 31.570 -0.463 RESID 39 (M): H 7.018 7.018 7.529 -0.511 RESID 40 (F): N 120.980 120.980 121.048 -0.068 RESID 40 (F): C 178.739 178.739 177.162 1.577 RESID 40 (F): CA 61.458 61.458 61.673 -0.215 RESID 40 (F): CB 37.615 37.615 38.911 -1.296 RESID 40 (F): H 8.748 8.748 8.956 -0.208 RESID 41 (S): N 114.837 114.837 115.061 -0.224 RESID 41 (S): C 175.784 175.784 176.734 -0.950 RESID 41 (S): CA 61.979 61.979 61.235 0.744 RESID 41 (S): H 8.327 8.327 8.144 0.183 RESID 42 (A): N 122.409 122.409 125.582 -3.173 RESID 42 (A): C 180.423 180.423 180.154 0.269 RESID 42 (A): CA 54.191 54.191 54.577 -0.386 RESID 42 (A): CB 17.418 17.418 18.651 -1.234 RESID 42 (A): H 7.703 7.703 7.601 0.102 RESID 43 (L): C 176.663 176.663 177.879 -1.216 RESID 43 (L): CA 55.701 55.701 56.568 -0.867 RESID 44 (S): N 109.630 109.630 110.992 -1.362 RESID 44 (S): C 174.789 174.789 173.399 1.390 RESID 44 (S): CA 57.060 57.060 57.851 -0.791 RESID 44 (S): CB 62.801 62.801 62.762 0.039 RESID 44 (S): H 7.083 7.083 7.417 -0.334 RESID 45 (E): N 125.573 125.573 120.974 4.599 RESID 45 (E): C 178.209 178.209 177.341 0.868 RESID 45 (E): CA 57.828 57.828 57.289 0.539 RESID 45 (E): CB 28.286 28.286 29.034 -0.748 RESID 45 (E): H 7.005 7.005 7.074 -0.069 RESID 46 (G): N 115.883 115.883 111.636 4.247 RESID 46 (G): C 174.335 174.335 174.245 0.090 RESID 46 (G): CA 45.438 45.438 45.126 0.312 RESID 46 (G): H 9.218 9.218 8.921 0.297 RESID 47 (A): N 120.289 120.289 124.643 -4.354 RESID 47 (A): C 178.457 178.457 177.293 1.164 RESID 47 (A): CA 52.699 52.699 51.983 0.716 RESID 47 (A): CB 19.300 19.300 19.344 -0.044 RESID 47 (A): H 7.425 7.425 7.452 -0.027 RESID 48 (T): N 109.456 109.456 115.560 -6.104 RESID 48 (T): C 174.625 174.625 174.637 -0.012 RESID 48 (T): CA 59.497 59.497 59.575 -0.078 RESID 48 (T): CB 68.913 68.913 68.816 0.097 RESID 48 (T): H 8.714 8.714 8.039 0.675 RESID 49 (P): C 176.943 176.943 178.597 -1.654 RESID 49 (P): CA 66.751 66.751 66.237 0.514 RESID 49 (P): CB 29.736 29.736 31.622 -1.886 RESID 50 (Q): N 116.430 116.430 117.261 -0.831 RESID 50 (Q): C 178.919 178.919 177.807 1.112 RESID 50 (Q): CA 59.693 59.693 59.152 0.541 RESID 50 (Q): CB 28.084 28.084 28.291 -0.207 RESID 50 (Q): H 8.343 8.343 8.058 0.285 RESID 51 (D): N 120.777 120.777 120.386 0.391 RESID 51 (D): C 178.224 178.224 179.046 -0.822 RESID 51 (D): CA 57.243 57.243 57.261 -0.018 RESID 51 (D): CB 40.659 40.659 40.557 0.102 RESID 51 (D): H 7.911 7.911 7.682 0.229 RESID 52 (L): N 120.348 120.348 119.945 0.403 RESID 52 (L): C 178.982 178.982 179.030 -0.048 RESID 52 (L): CA 57.719 57.719 58.217 -0.498 RESID 52 (L): CB 39.370 39.370 41.749 -2.379 RESID 52 (L): H 8.047 8.047 8.353 -0.306 RESID 53 (N): N 118.184 118.184 117.553 0.631 RESID 53 (N): C 178.149 178.149 177.879 0.270 RESID 53 (N): CA 56.040 56.040 56.120 -0.080 RESID 53 (N): CB 36.716 36.716 38.038 -1.322 RESID 53 (N): H 8.598 8.598 8.415 0.183 RESID 54 (T): N 120.221 120.221 118.630 1.591 RESID 54 (T): C 177.093 177.093 176.472 0.621 RESID 54 (T): CA 66.747 66.747 66.957 -0.210 RESID 54 (T): CB 67.605 67.605 68.747 -1.142 RESID 54 (T): H 8.376 8.376 8.131 0.245 RESID 55 (M): N 120.351 120.351 119.716 0.635 RESID 55 (M): C 179.471 179.471 179.152 0.319 RESID 55 (M): CA 59.922 59.922 57.675 2.247 RESID 55 (M): CB 32.091 32.091 31.504 0.587 RESID 55 (M): H 7.899 7.899 7.951 -0.052 RESID 56 (L): N 121.056 121.056 119.737 1.319 RESID 56 (L): C 178.977 178.977 179.609 -0.632 RESID 56 (L): CA 57.792 57.792 57.533 0.258 RESID 56 (L): CB 40.223 40.223 41.327 -1.104 RESID 56 (L): H 8.531 8.531 8.011 0.520 RESID 57 (N): N 116.462 116.462 118.524 -2.062 RESID 57 (N): C 177.102 177.102 177.885 -0.783 RESID 57 (N): CA 54.773 54.773 56.510 -1.737 RESID 57 (N): CB 37.592 37.592 38.829 -1.237 RESID 57 (N): H 8.376 8.376 8.639 -0.263 RESID 58 (T): N 111.759 111.759 115.044 -3.285 RESID 58 (T): C 174.958 174.958 175.883 -0.925 RESID 58 (T): CA 63.640 63.640 65.303 -1.663 RESID 58 (T): CB 69.069 69.069 69.165 -0.095 RESID 58 (T): H 7.485 7.485 7.865 -0.380 RESID 59 (V): N 120.111 120.111 115.921 4.190 RESID 59 (V): C 175.994 175.994 176.130 -0.136 RESID 59 (V): CA 62.564 62.564 60.373 2.192 RESID 59 (V): CB 30.523 30.523 31.276 -0.753 RESID 59 (V): H 7.304 7.304 7.634 -0.330 RESID 60 (G): N 113.268 113.268 111.051 2.217 RESID 60 (G): C 174.472 174.472 175.230 -0.758 RESID 60 (G): CA 44.892 44.892 47.292 -2.400 RESID 60 (G): H 8.192 8.192 7.503 0.689 RESID 61 (G): N 108.982 108.982 107.985 0.997 RESID 61 (G): C 173.931 173.931 175.342 -1.411 RESID 61 (G): CA 44.891 44.891 45.846 -0.955 RESID 61 (G): H 8.208 8.208 8.279 -0.071 RESID 62 (H): N 119.366 119.366 123.135 -3.769 RESID 62 (H): CA 55.375 55.375 55.393 -0.018 RESID 62 (H): CB 28.338 28.338 28.074 0.264 RESID 62 (H): H 8.250 8.250 7.637 0.613 RESID 63 (Q): N 120.109 120.109 124.849 -4.740 RESID 63 (Q): C 178.616 178.616 176.822 1.794 RESID 63 (Q): CA 60.120 60.120 59.015 1.105 RESID 63 (Q): CB 27.520 27.520 28.015 -0.495 RESID 63 (Q): H 8.314 8.314 7.949 0.365 RESID 64 (A): N 122.074 122.074 122.918 -0.844 RESID 64 (A): C 180.645 180.645 178.981 1.664 RESID 64 (A): CA 54.781 54.781 54.781 -0.000 RESID 64 (A): CB 16.830 16.830 17.785 -0.955 RESID 64 (A): H 8.641 8.641 8.454 0.187 RESID 65 (A): N 122.037 122.037 120.934 1.103 RESID 65 (A): C 179.165 179.165 179.055 0.110 RESID 65 (A): CA 54.300 54.300 54.918 -0.618 RESID 65 (A): CB 17.403 17.403 18.531 -1.128 RESID 65 (A): H 7.947 7.947 8.047 -0.100 RESID 66 (M): N 115.905 115.905 117.896 -1.991 RESID 66 (M): C 179.427 179.427 178.333 1.094 RESID 66 (M): CA 56.210 56.210 58.152 -1.942 RESID 66 (M): CB 29.680 29.680 31.833 -2.153 RESID 66 (M): H 8.328 8.328 8.464 -0.136 RESID 67 (Q): N 120.620 120.620 118.945 1.675 RESID 67 (Q): C 178.381 178.381 178.643 -0.262 RESID 67 (Q): CA 58.494 58.494 58.785 -0.291 RESID 67 (Q): CB 26.902 26.902 28.180 -1.278 RESID 67 (Q): H 8.177 8.177 8.222 -0.045 RESID 68 (M): N 119.708 119.708 119.405 0.303 RESID 68 (M): C 179.669 179.669 178.860 0.809 RESID 68 (M): CA 58.422 58.422 57.589 0.833 RESID 68 (M): CB 31.717 31.717 31.744 -0.027 RESID 68 (M): H 7.565 7.565 7.769 -0.204 RESID 69 (L): N 123.233 123.233 120.114 3.119 RESID 69 (L): C 178.454 178.454 178.938 -0.484 RESID 69 (L): CA 58.509 58.509 58.036 0.473 RESID 69 (L): CB 40.712 40.712 41.108 -0.396 RESID 69 (L): H 8.292 8.292 8.462 -0.170 RESID 70 (K): N 119.545 119.545 120.225 -0.680 RESID 70 (K): C 178.891 178.891 178.570 0.321 RESID 70 (K): CA 59.369 59.369 60.359 -0.990 RESID 70 (K): CB 30.800 30.800 32.183 -1.383 RESID 70 (K): H 8.309 8.309 8.332 -0.023 RESID 71 (E): N 119.052 119.052 118.234 0.818 RESID 71 (E): C 179.463 179.463 179.159 0.304 RESID 71 (E): CA 59.085 59.085 59.479 -0.394 RESID 71 (E): CB 28.395 28.395 29.367 -0.972 RESID 71 (E): H 8.167 8.167 7.884 0.283 RESID 72 (T): N 117.959 117.959 117.217 0.742 RESID 72 (T): C 175.916 175.916 176.871 -0.955 RESID 72 (T): CA 66.929 66.929 67.142 -0.213 RESID 72 (T): CB 68.245 68.245 68.582 -0.337 RESID 72 (T): H 7.798 7.798 7.733 0.065 RESID 73 (I): N 122.304 122.304 121.686 0.618 RESID 73 (I): C 176.862 176.862 177.836 -0.974 RESID 73 (I): CA 65.578 65.578 66.238 -0.660 RESID 73 (I): CB 37.005 37.005 37.841 -0.836 RESID 73 (I): H 8.264 8.264 8.668 -0.404 RESID 74 (N): N 116.969 116.969 118.108 -1.139 RESID 74 (N): C 178.642 178.642 177.257 1.385 RESID 74 (N): CA 55.608 55.608 56.424 -0.816 RESID 74 (N): CB 36.993 36.993 38.205 -1.212 RESID 74 (N): H 8.168 8.168 8.593 -0.425 RESID 75 (E): N 122.119 122.119 120.405 1.714 RESID 75 (E): C 179.549 179.549 178.549 1.000 RESID 75 (E): CA 58.922 58.922 59.343 -0.421 RESID 75 (E): CB 28.408 28.408 29.430 -1.022 RESID 75 (E): H 7.917 7.917 7.896 0.021 RESID 76 (E): N 120.864 120.864 119.231 1.633 RESID 76 (E): C 179.419 179.419 178.390 1.029 RESID 76 (E): CA 57.666 57.666 58.429 -0.763 RESID 76 (E): CB 26.090 26.090 28.817 -2.727 RESID 76 (E): H 8.093 8.093 8.097 -0.004 RESID 77 (A): N 124.313 124.313 121.094 3.219 RESID 77 (A): C 178.886 178.886 179.180 -0.294 RESID 77 (A): CA 54.409 54.409 55.056 -0.647 RESID 77 (A): CB 16.646 16.646 18.251 -1.605 RESID 77 (A): H 8.252 8.252 8.040 0.212 RESID 78 (A): N 119.677 119.677 120.541 -0.864 RESID 78 (A): C 181.363 181.363 179.680 1.683 RESID 78 (A): CA 54.216 54.216 54.677 -0.461 RESID 78 (A): CB 16.780 16.780 18.321 -1.541 RESID 78 (A): H 7.448 7.448 7.659 -0.211 RESID 79 (E): N 121.439 121.439 118.514 2.925 RESID 79 (E): C 178.435 178.435 178.419 0.016 RESID 79 (E): CA 58.108 58.108 58.738 -0.630 RESID 79 (E): CB 28.086 28.086 29.383 -1.297 RESID 79 (E): H 7.703 7.703 7.628 0.075 RESID 80 (W): N 121.542 121.542 122.719 -1.177 RESID 80 (W): C 179.638 179.638 177.395 2.243 RESID 80 (W): CA 61.332 61.332 60.782 0.550 RESID 80 (W): CB 28.839 28.839 29.518 -0.679 RESID 80 (W): H 8.403 8.403 8.770 -0.367 RESID 81 (D): N 120.032 120.032 117.982 2.050 RESID 81 (D): C 178.560 178.560 179.239 -0.679 RESID 81 (D): CA 57.136 57.136 57.045 0.091 RESID 81 (D): CB 38.998 38.998 40.011 -1.014 RESID 81 (D): H 8.160 8.160 8.139 0.021 RESID 82 (R): N 121.010 121.010 119.597 1.413 RESID 82 (R): C 178.218 178.218 178.144 0.074 RESID 82 (R): CA 58.773 58.773 58.568 0.205 RESID 82 (R): CB 29.634 29.634 30.233 -0.599 RESID 82 (R): H 7.773 7.773 7.430 0.343 RESID 83 (L): N 117.073 117.073 118.188 -1.115 RESID 83 (L): C 176.303 176.303 177.219 -0.916 RESID 83 (L): CA 54.728 54.728 56.744 -2.016 RESID 83 (L): CB 41.595 41.595 42.472 -0.877 RESID 83 (L): H 7.524 7.524 7.700 -0.176 RESID 84 (H): N 117.332 117.332 116.255 1.077 RESID 84 (H): CA 52.667 52.667 52.183 0.484 RESID 84 (H): CB 26.492 26.492 30.213 -3.721 RESID 84 (H): H 7.605 7.605 7.797 -0.192 RESID 85 (P): C 177.121 177.121 176.053 1.068 RESID 85 (P): CA 62.693 62.693 62.484 0.209 RESID 85 (P): CB 30.970 30.970 32.350 -1.380 RESID 86 (V): N 121.026 121.026 120.887 0.139 RESID 86 (V): C 176.285 176.285 175.474 0.811 RESID 86 (V): CA 61.702 61.702 63.150 -1.448 RESID 86 (V): CB 31.980 31.980 31.909 0.071 RESID 86 (V): H 8.128 8.128 8.145 -0.017 RESID 87 (H): N 125.331 125.331 124.682 0.649 RESID 87 (H): CA 55.413 55.413 55.086 0.327 RESID 87 (H): CB 29.192 29.192 30.755 -1.563 RESID 87 (H): H 8.764 8.764 8.446 0.318 RESID 88 (A): N 127.669 127.669 128.672 -1.003 RESID 88 (A): C 177.486 177.486 177.894 -0.408 RESID 88 (A): CA 51.838 51.838 52.681 -0.842 RESID 88 (A): CB 18.382 18.382 19.504 -1.122 RESID 88 (A): H 8.390 8.390 8.385 0.005 RESID 89 (G): N 109.329 109.329 108.532 0.797 RESID 89 (G): C 171.236 171.236 173.046 -1.810 RESID 89 (G): CA 43.948 43.948 44.283 -0.335 RESID 89 (G): H 7.941 7.941 8.126 -0.185 RESID 90 (P): C 176.958 176.958 176.141 0.817 RESID 90 (P): CA 62.511 62.511 62.770 -0.259 RESID 90 (P): CB 31.228 31.228 32.425 -1.197 RESID 91 (I): N 122.182 122.182 117.754 4.428 RESID 91 (I): C 175.783 175.783 175.499 0.284 RESID 91 (I): CA 59.715 59.715 60.450 -0.735 RESID 91 (I): CB 37.690 37.690 38.795 -1.105 RESID 91 (I): H 8.241 8.241 8.045 0.196 RESID 92 (A): N 130.752 130.752 129.861 0.891 RESID 92 (A): C 175.049 175.049 177.295 -2.246 RESID 92 (A): CA 50.053 50.053 50.618 -0.565 RESID 92 (A): CB 17.025 17.025 18.265 -1.240 RESID 92 (A): H 8.263 8.263 8.455 -0.192 RESID 93 (P): C 178.175 178.175 177.109 1.066 RESID 93 (P): CA 63.531 63.531 64.484 -0.953 RESID 93 (P): CB 30.598 30.598 31.848 -1.250 RESID 94 (G): N 112.274 112.274 104.059 8.215 RESID 94 (G): C 174.269 174.269 173.923 0.346 RESID 94 (G): CA 44.950 44.950 44.842 0.108 RESID 94 (G): H 8.613 8.613 8.052 0.561 RESID 95 (Q): N 120.049 120.049 118.952 1.097 RESID 95 (Q): C 175.195 175.195 175.255 -0.060 RESID 95 (Q): CA 54.181 54.181 54.553 -0.372 RESID 95 (Q): CB 28.964 28.964 30.843 -1.879 RESID 95 (Q): H 7.788 7.788 7.802 -0.014 RESID 96 (M): N 121.542 121.542 119.476 2.066 RESID 96 (M): C 176.075 176.075 175.931 0.144 RESID 96 (M): CA 54.302 54.302 53.919 0.383 RESID 96 (M): CB 33.487 33.487 33.580 -0.093 RESID 96 (M): H 8.414 8.414 8.306 0.108 RESID 97 (R): N 123.895 123.895 124.377 -0.482 RESID 97 (R): C 174.886 174.886 176.108 -1.222 RESID 97 (R): CA 54.851 54.851 56.360 -1.509 RESID 97 (R): CB 29.102 29.102 31.386 -2.284 RESID 97 (R): H 8.668 8.668 8.573 0.095 RESID 98 (E): N 123.454 123.454 126.233 -2.779 RESID 98 (E): C 174.698 174.698 175.044 -0.346 RESID 98 (E): CA 53.934 53.934 54.608 -0.674 RESID 98 (E): CB 28.870 28.870 29.015 -0.145 RESID 98 (E): H 8.640 8.640 8.800 -0.160 RESID 99 (P): C 177.310 177.310 176.658 0.652 RESID 99 (P): CA 62.255 62.255 61.934 0.321 RESID 100 (R): N 122.249 122.249 121.059 1.190 RESID 100 (R): C 178.541 178.541 178.523 0.018 RESID 100 (R): CA 52.791 52.791 53.811 -1.020 RESID 100 (R): CB 29.651 29.651 31.234 -1.583 RESID 100 (R): H 9.705 9.705 8.730 0.975 RESID 101 (G): N 117.171 117.171 109.098 8.073 RESID 101 (G): C 176.082 176.082 176.088 -0.006 RESID 101 (G): CA 47.978 47.978 47.433 0.545 RESID 101 (G): H 11.576 11.576 9.316 2.260 RESID 102 (S): N 115.107 115.107 115.925 -0.818 RESID 102 (S): C 176.928 176.928 176.208 0.720 RESID 102 (S): CA 60.505 60.505 61.531 -1.026 RESID 102 (S): CB 61.273 61.273 62.846 -1.573 RESID 102 (S): H 9.200 9.200 8.549 0.651 RESID 103 (D): N 123.327 123.327 123.200 0.127 RESID 103 (D): C 179.792 179.792 178.026 1.766 RESID 103 (D): CA 56.436 56.436 57.072 -0.636 RESID 103 (D): CB 40.660 40.660 40.418 0.242 RESID 103 (D): H 7.313 7.313 7.382 -0.069 RESID 104 (I): N 126.089 126.089 119.039 7.050 RESID 104 (I): C 172.708 172.708 176.465 -3.757 RESID 104 (I): CA 65.268 65.268 63.989 1.278 RESID 104 (I): CB 35.733 35.733 37.434 -1.701 RESID 104 (I): H 7.376 7.376 7.447 -0.071 RESID 105 (A): N 112.574 112.574 118.075 -5.501 RESID 105 (A): C 177.245 177.245 177.601 -0.356 RESID 105 (A): CA 50.158 50.158 51.661 -1.504 RESID 105 (A): CB 17.583 17.583 19.167 -1.584 RESID 105 (A): H 6.905 6.905 7.521 -0.616 RESID 106 (G): N 102.545 102.545 106.553 -4.008 RESID 106 (G): C 173.806 173.806 175.584 -1.778 RESID 106 (G): CA 44.935 44.935 45.978 -1.043 RESID 106 (G): H 6.901 6.901 7.365 -0.464 RESID 107 (T): N 113.545 113.545 113.319 0.226 RESID 107 (T): C 176.994 176.994 175.773 1.221 RESID 107 (T): CA 63.491 63.491 64.367 -0.876 RESID 107 (T): CB 68.163 68.163 68.793 -0.630 RESID 107 (T): H 8.167 8.167 7.781 0.386 RESID 108 (T): N 106.587 106.587 112.048 -5.461 RESID 108 (T): C 173.286 173.286 174.102 -0.816 RESID 108 (T): CA 60.644 60.644 61.175 -0.530 RESID 108 (T): CB 68.841 68.841 69.638 -0.797 RESID 108 (T): H 7.078 7.078 7.565 -0.487 RESID 109 (S): N 112.545 112.545 115.843 -3.298 RESID 109 (S): C 174.072 174.072 173.364 0.708 RESID 109 (S): CA 53.759 53.759 57.259 -3.500 RESID 109 (S): CB 65.925 65.925 64.635 1.290 RESID 109 (S): H 7.063 7.063 8.018 -0.955 RESID 110 (T): N 113.000 113.000 113.807 -0.807 RESID 110 (T): C 175.876 175.876 176.167 -0.291 RESID 110 (T): CA 59.109 59.109 60.485 -1.376 RESID 110 (T): CB 70.769 70.769 71.137 -0.368 RESID 110 (T): H 8.787 8.787 8.174 0.613 RESID 111 (L): N 122.955 122.955 119.998 2.957 RESID 111 (L): C 178.190 178.190 178.739 -0.549 RESID 111 (L): CA 57.509 57.509 57.989 -0.479 RESID 111 (L): CB 39.984 39.984 40.751 -0.767 RESID 111 (L): H 8.744 8.744 8.716 0.028 RESID 112 (Q): N 116.038 116.038 118.309 -2.271 RESID 112 (Q): C 179.694 179.694 178.778 0.916 RESID 112 (Q): CA 59.104 59.104 58.935 0.169 RESID 112 (Q): CB 26.831 26.831 27.766 -0.935 RESID 112 (Q): H 8.087 8.087 8.622 -0.535 RESID 113 (E): N 121.141 121.141 119.623 1.518 RESID 113 (E): C 177.739 177.739 179.101 -1.362 RESID 113 (E): CA 58.363 58.363 58.821 -0.458 RESID 113 (E): CB 28.268 28.268 28.909 -0.641 RESID 113 (E): H 7.597 7.597 7.670 -0.073 RESID 114 (Q): N 118.191 118.191 119.620 -1.429 RESID 114 (Q): C 178.242 178.242 178.788 -0.546 RESID 114 (Q): CA 59.584 59.584 59.394 0.190 RESID 114 (Q): CB 26.944 26.944 28.917 -1.973 RESID 114 (Q): H 7.939 7.939 8.210 -0.272 RESID 115 (I): N 118.450 118.450 120.109 -1.659 RESID 115 (I): C 179.560 179.560 178.312 1.248 RESID 115 (I): CA 65.128 65.128 64.900 0.228 RESID 115 (I): CB 37.374 37.374 37.759 -0.385 RESID 115 (I): H 8.568 8.568 8.656 -0.088 RESID 116 (G): N 111.333 111.333 108.308 3.025 RESID 116 (G): C 176.068 176.068 175.579 0.489 RESID 116 (G): CA 46.753 46.753 46.829 -0.076 RESID 116 (G): H 8.096 8.096 8.123 -0.027 RESID 117 (W): N 121.898 121.898 121.488 0.410 RESID 117 (W): C 178.922 178.922 178.254 0.668 RESID 117 (W): CA 61.621 61.621 59.034 2.587 RESID 117 (W): CB 26.857 26.857 29.675 -2.818 RESID 117 (W): H 8.209 8.209 7.747 0.462 RESID 118 (M): N 116.542 116.542 117.763 -1.221 RESID 118 (M): C 177.388 177.388 177.274 0.114 RESID 118 (M): CA 59.236 59.236 58.853 0.383 RESID 118 (M): CB 33.926 33.926 33.016 0.910 RESID 118 (M): H 8.444 8.444 8.365 0.079 RESID 119 (T): N 105.059 105.059 108.505 -3.446 RESID 119 (T): C 173.698 173.698 174.531 -0.833 RESID 119 (T): CA 60.733 60.733 61.695 -0.962 RESID 119 (T): CB 69.513 69.513 69.261 0.252 RESID 119 (T): H 7.846 7.846 7.800 0.046 RESID 120 (H): N 123.771 123.771 123.839 -0.068 RESID 120 (H): CA 56.833 56.833 56.877 -0.044 RESID 120 (H): CB 28.064 28.064 30.963 -2.900 RESID 120 (H): H 7.164 7.164 7.765 -0.601 RESID 121 (N): N 119.903 119.903 119.500 0.403 RESID 121 (N): C 172.676 172.676 173.230 -0.554 RESID 121 (N): CA 48.856 48.856 50.103 -1.247 RESID 121 (N): CB 39.097 39.097 37.887 1.210 RESID 121 (N): H 7.343 7.343 7.367 -0.024 RESID 123 (P): C 177.534 177.534 176.393 1.141 RESID 123 (P): CA 63.741 63.741 62.929 0.812 RESID 123 (P): CB 31.775 31.775 32.147 -0.372 RESID 124 (I): N 122.849 122.849 122.400 0.449 RESID 124 (I): C 176.283 176.283 174.747 1.536 RESID 124 (I): CA 58.730 58.730 58.149 0.581 RESID 124 (I): CB 37.233 37.233 38.485 -1.252 RESID 124 (I): H 8.169 8.169 8.598 -0.429 RESID 125 (P): C 176.868 176.868 176.996 -0.128 RESID 125 (P): CA 62.385 62.385 62.040 0.345 RESID 125 (P): CB 27.782 27.782 30.057 -2.275 RESID 126 (V): N 116.294 116.294 119.061 -2.767 RESID 126 (V): C 176.590 176.590 177.237 -0.647 RESID 126 (V): CA 65.363 65.363 65.617 -0.254 RESID 126 (V): CB 29.835 29.835 30.698 -0.863 RESID 126 (V): H 8.970 8.970 8.067 0.903 RESID 127 (G): N 106.447 106.447 108.225 -1.778 RESID 127 (G): C 174.703 174.703 175.861 -1.158 RESID 127 (G): CA 46.749 46.749 47.308 -0.559 RESID 127 (G): H 7.652 7.652 8.607 -0.955 RESID 128 (E): N 121.623 121.623 121.705 -0.082 RESID 128 (E): C 179.564 179.564 178.938 0.626 RESID 128 (E): CA 57.803 57.803 59.135 -1.332 RESID 128 (E): CB 28.431 28.431 29.113 -0.682 RESID 128 (E): H 7.487 7.487 7.495 -0.008 RESID 129 (I): N 121.512 121.512 120.181 1.331 RESID 129 (I): C 176.160 176.160 177.635 -1.475 RESID 129 (I): CA 64.812 64.812 63.424 1.388 RESID 129 (I): CB 37.048 37.048 36.545 0.503 RESID 129 (I): H 7.989 7.989 8.143 -0.154 RESID 130 (Y): N 117.173 117.173 120.302 -3.129 RESID 130 (Y): C 178.253 178.253 177.099 1.154 RESID 130 (Y): CA 55.781 55.781 60.061 -4.280 RESID 130 (Y): CB 35.821 35.821 37.655 -1.834 RESID 130 (Y): H 7.165 7.165 7.784 -0.619 RESID 131 (K): N 116.783 116.783 119.458 -2.675 RESID 131 (K): C 177.704 177.704 178.732 -1.028 RESID 131 (K): CA 59.987 59.987 59.726 0.261 RESID 131 (K): CB 31.065 31.065 32.112 -1.047 RESID 131 (K): H 7.893 7.893 7.786 0.107 RESID 132 (R): N 118.109 118.109 119.558 -1.449 RESID 132 (R): C 179.163 179.163 178.842 0.321 RESID 132 (R): CA 59.443 59.443 59.657 -0.214 RESID 132 (R): CB 28.311 28.311 30.162 -1.851 RESID 132 (R): H 7.444 7.444 7.800 -0.356 RESID 133 (W): N 122.208 122.208 118.694 3.514 RESID 133 (W): C 178.412 178.412 179.015 -0.603 RESID 133 (W): CA 57.982 57.982 58.684 -0.702 RESID 133 (W): CB 28.473 28.473 28.410 0.063 RESID 133 (W): H 7.848 7.848 7.658 0.190 RESID 134 (I): N 119.377 119.377 120.133 -0.756 RESID 134 (I): C 178.229 178.229 178.281 -0.052 RESID 134 (I): CA 64.967 64.967 65.746 -0.779 RESID 134 (I): CB 36.899 36.899 37.445 -0.546 RESID 134 (I): H 8.366 8.366 7.888 0.478 RESID 135 (I): N 121.583 121.583 120.131 1.452 RESID 135 (I): C 178.458 178.458 178.100 0.358 RESID 135 (I): CA 65.759 65.759 65.547 0.212 RESID 135 (I): CB 36.560 36.560 37.613 -1.053 RESID 135 (I): H 8.721 8.721 8.144 0.577 RESID 136 (L): N 122.910 122.910 120.176 2.734 RESID 136 (L): C 180.667 180.667 179.477 1.190 RESID 136 (L): CA 58.390 58.390 58.232 0.158 RESID 136 (L): CB 40.278 40.278 40.623 -0.345 RESID 136 (L): H 8.195 8.195 8.321 -0.126 RESID 137 (G): N 108.295 108.295 107.130 1.165 RESID 137 (G): C 175.559 175.559 176.412 -0.853 RESID 137 (G): CA 47.061 47.061 47.134 -0.073 RESID 137 (G): H 8.105 8.105 8.027 0.078 RESID 138 (L): N 123.082 123.082 122.574 0.508 RESID 138 (L): C 178.850 178.850 178.691 0.159 RESID 138 (L): CA 57.568 57.568 57.771 -0.203 RESID 138 (L): CB 40.986 40.986 41.572 -0.586 RESID 138 (L): H 9.333 9.333 8.341 0.992 RESID 139 (N): N 117.938 117.938 117.403 0.535 RESID 139 (N): C 177.742 177.742 177.310 0.432 RESID 139 (N): CA 56.583 56.583 56.375 0.208 RESID 139 (N): CB 38.574 38.574 38.258 0.316 RESID 139 (N): H 8.607 8.607 8.326 0.281 RESID 140 (K): N 119.634 119.634 120.319 -0.685 RESID 140 (K): C 178.941 178.941 178.838 0.103 RESID 140 (K): CA 59.532 59.532 59.481 0.051 RESID 140 (K): CB 31.590 31.590 32.292 -0.702 RESID 140 (K): H 7.489 7.489 7.505 -0.016 RESID 141 (I): N 120.495 120.495 119.654 0.841 RESID 141 (I): C 178.242 178.242 177.832 0.410 RESID 141 (I): CA 64.715 64.715 65.288 -0.574 RESID 141 (I): CB 37.361 37.361 38.073 -0.712 RESID 141 (I): H 7.820 7.820 7.874 -0.054 RESID 142 (V): N 118.963 118.963 118.785 0.178 RESID 142 (V): C 178.837 178.837 177.803 1.034 RESID 142 (V): CA 65.102 65.102 65.590 -0.488 RESID 142 (V): CB 30.802 30.802 31.412 -0.610 RESID 142 (V): H 8.420 8.420 8.216 0.204 RESID 143 (R): N 118.110 118.110 117.691 0.419 RESID 143 (R): C 177.905 177.905 178.941 -1.036 RESID 143 (R): CA 58.020 58.020 58.209 -0.189 RESID 143 (R): CB 29.103 29.103 29.634 -0.531 RESID 143 (R): H 7.513 7.513 8.077 -0.564 RESID 144 (M): N 118.063 118.063 117.909 0.154 RESID 144 (M): CA 57.002 57.002 55.800 1.202 RESID 144 (M): CB 31.937 31.937 32.078 -0.141 RESID 144 (M): H 7.708 7.708 7.826 -0.118 RESID 150 (I): C 175.950 175.950 176.973 -1.023 RESID 150 (I): CA 54.937 54.937 62.330 -7.393 RESID 151 (L): N 121.739 121.739 124.402 -2.663 RESID 151 (L): C 179.081 179.081 176.923 2.158 RESID 151 (L): CA 57.887 57.887 57.602 0.285 RESID 151 (L): CB 40.276 40.276 42.093 -1.817 RESID 151 (L): H 8.088 8.088 8.226 -0.138 RESID 152 (D): N 116.919 116.919 114.945 1.974 RESID 152 (D): CA 54.733 54.733 52.878 1.855 RESID 152 (D): CB 37.577 37.577 40.692 -3.115 RESID 152 (D): H 8.280 8.280 8.526 -0.246 RESID 154 (R): C 175.767 175.767 175.295 0.472 RESID 154 (R): CA 53.765 53.765 53.954 -0.189 RESID 154 (R): CB 31.828 31.828 32.524 -0.696 RESID 155 (Q): N 127.597 127.597 124.344 3.253 RESID 155 (Q): C 177.138 177.138 175.539 1.599 RESID 155 (Q): CA 55.402 55.402 55.849 -0.446 RESID 155 (Q): CB 26.369 26.369 29.321 -2.952 RESID 155 (Q): H 7.702 7.702 7.725 -0.023 RESID 156 (G): N 116.971 116.971 112.722 4.249 RESID 156 (G): C 173.487 173.487 175.030 -1.543 RESID 156 (G): CA 44.620 44.620 43.039 1.581 RESID 156 (G): H 9.766 9.766 8.490 1.276 RESID 157 (P): C 177.024 177.024 177.109 -0.085 RESID 157 (P): CA 65.236 65.236 64.659 0.577 RESID 158 (K): N 115.398 115.398 114.606 0.792 RESID 158 (K): C 175.647 175.647 175.798 -0.151 RESID 158 (K): CA 53.552 53.552 55.236 -1.684 RESID 158 (K): CB 31.288 31.288 33.104 -1.816 RESID 158 (K): H 8.449 8.449 7.944 0.505 RESID 159 (E): N 126.015 126.015 123.083 2.932 RESID 159 (E): C 174.613 174.613 174.806 -0.193 RESID 159 (E): CA 53.094 53.094 53.789 -0.695 RESID 159 (E): CB 30.960 30.960 29.881 1.079 RESID 159 (E): H 6.965 6.965 7.538 -0.573 RESID 160 (P): C 177.549 177.549 177.235 0.314 RESID 160 (P): CA 62.981 62.981 63.266 -0.285 RESID 160 (P): CB 31.569 31.569 32.197 -0.628 RESID 161 (F): N 128.330 128.330 124.865 3.465 RESID 161 (F): C 176.802 176.802 176.983 -0.181 RESID 161 (F): CA 62.509 62.509 62.349 0.160 RESID 161 (F): CB 38.425 38.425 39.732 -1.307 RESID 161 (F): H 9.365 9.365 9.170 0.195 RESID 162 (R): N 115.935 115.935 117.506 -1.571 RESID 162 (R): C 177.306 177.306 177.141 0.165 RESID 162 (R): CA 59.309 59.309 59.138 0.171 RESID 162 (R): CB 28.973 28.973 28.979 -0.006 RESID 162 (R): H 8.955 8.955 8.488 0.467 RESID 163 (D): N 119.341 119.341 120.822 -1.481 RESID 163 (D): C 178.200 178.200 178.065 0.135 RESID 163 (D): CA 56.673 56.673 56.930 -0.257 RESID 163 (D): CB 39.404 39.404 40.659 -1.255 RESID 163 (D): H 6.915 6.915 7.763 -0.848 RESID 164 (Y): N 124.517 124.517 122.114 2.403 RESID 164 (Y): C 176.010 176.010 176.862 -0.852 RESID 164 (Y): CA 59.022 59.022 61.410 -2.388 RESID 164 (Y): CB 37.334 37.334 38.034 -0.700 RESID 164 (Y): H 7.449 7.449 7.594 -0.145 RESID 165 (V): N 120.308 120.308 119.108 1.200 RESID 165 (V): C 177.809 177.809 177.987 -0.178 RESID 165 (V): CA 66.119 66.119 66.906 -0.787 RESID 165 (V): CB 30.516 30.516 30.793 -0.277 RESID 165 (V): H 8.233 8.233 7.968 0.265 RESID 166 (D): N 118.556 118.556 119.639 -1.083 RESID 166 (D): C 178.967 178.967 179.016 -0.049 RESID 166 (D): CA 57.397 57.397 57.330 0.067 RESID 166 (D): CB 40.402 40.402 40.100 0.302 RESID 166 (D): H 7.477 7.477 7.823 -0.346 RESID 167 (R): N 119.305 119.305 119.557 -0.252 RESID 167 (R): C 179.130 179.130 178.625 0.505 RESID 167 (R): CA 59.632 59.632 58.036 1.596 RESID 167 (R): CB 29.301 29.301 29.414 -0.113 RESID 167 (R): H 7.763 7.763 7.983 -0.220 RESID 168 (F): N 124.615 124.615 122.056 2.559 RESID 168 (F): CA 61.879 61.879 61.709 0.170 RESID 168 (F): H 8.964 8.964 8.612 0.352 RESID 193 (N): C 175.073 175.073 174.008 1.065 RESID 193 (N): CA 52.412 52.412 52.322 0.090 RESID 193 (N): CB 37.527 37.527 39.484 -1.957 RESID 194 (A): N 124.930 124.930 122.574 2.356 RESID 194 (A): C 175.707 175.707 177.009 -1.302 RESID 194 (A): CA 51.299 51.299 51.975 -0.676 RESID 194 (A): CB 17.885 17.885 19.549 -1.664 RESID 194 (A): H 7.170 7.170 7.433 -0.263 RESID 195 (N): N 119.594 119.594 119.609 -0.015 RESID 195 (N): C 172.979 172.979 175.257 -2.278 RESID 195 (N): CA 50.967 50.967 51.894 -0.927 RESID 195 (N): CB 34.808 34.808 37.188 -2.380 RESID 195 (N): H 8.983 8.983 8.458 0.525 RESID 196 (P): C 178.957 178.957 177.893 1.064 RESID 196 (P): CA 66.313 66.313 66.277 0.036 RESID 196 (P): CB 31.188 31.188 31.692 -0.504 RESID 197 (D): N 115.874 115.874 115.839 0.035 RESID 197 (D): C 179.114 179.114 178.248 0.866 RESID 197 (D): CA 56.882 56.882 56.400 0.482 RESID 197 (D): CB 40.320 40.320 39.955 0.365 RESID 197 (D): H 7.625 7.625 8.644 -1.019 RESID 198 (C): N 116.924 116.924 120.140 -3.216 RESID 198 (C): C 176.465 176.465 176.062 0.403 RESID 198 (C): CA 63.169 63.169 61.357 1.812 RESID 198 (C): CB 27.167 27.167 27.972 -0.805 RESID 198 (C): H 8.464 8.464 9.027 -0.563 RESID 199 (K): N 122.133 122.133 121.146 0.987 RESID 199 (K): C 178.115 178.115 178.380 -0.265 RESID 199 (K): CA 60.964 60.964 60.276 0.688 RESID 199 (K): CB 31.361 31.361 32.332 -0.971 RESID 199 (K): H 9.412 9.412 8.540 0.872 RESID 200 (T): N 113.262 113.262 112.853 0.409 RESID 200 (T): C 176.415 176.415 176.551 -0.136 RESID 200 (T): CA 66.219 66.219 65.337 0.882 RESID 200 (T): CB 68.297 68.297 68.128 0.169 RESID 200 (T): H 7.494 7.494 7.701 -0.207 RESID 201 (I): N 122.732 122.732 120.998 1.734 RESID 201 (I): C 178.415 178.415 178.122 0.293 RESID 201 (I): CA 63.967 63.967 64.198 -0.232 RESID 201 (I): CB 37.242 37.242 37.787 -0.545 RESID 201 (I): H 6.728 6.728 7.054 -0.326 RESID 202 (L): N 119.251 119.251 120.846 -1.595 RESID 202 (L): C 180.658 180.658 179.330 1.328 RESID 202 (L): CA 57.064 57.064 57.507 -0.443 RESID 202 (L): CB 40.987 40.987 41.646 -0.659 RESID 202 (L): H 8.385 8.385 8.467 -0.082 RESID 203 (K): N 119.240 119.240 119.332 -0.092 RESID 203 (K): C 178.347 178.347 176.963 1.384 RESID 203 (K): CA 58.297 58.297 57.310 0.987 RESID 203 (K): CB 30.704 30.704 32.161 -1.457 RESID 203 (K): H 8.395 8.395 8.448 -0.053 RESID 204 (A): N 120.584 120.584 121.454 -0.870 RESID 204 (A): C 178.811 178.811 177.571 1.240 RESID 204 (A): CA 52.939 52.939 51.654 1.285 RESID 204 (A): CB 17.462 17.462 19.320 -1.858 RESID 204 (A): H 7.115 7.115 7.407 -0.292 RESID 205 (L): N 118.684 118.684 120.897 -2.213 RESID 205 (L): C 178.468 178.468 177.665 0.803 RESID 205 (L): CA 55.890 55.890 54.791 1.099 RESID 205 (L): CB 41.404 41.404 42.806 -1.402 RESID 205 (L): H 7.352 7.352 7.251 0.101 RESID 206 (G): N 104.984 104.984 108.035 -3.051 RESID 206 (G): C 171.732 171.732 174.738 -3.006 RESID 206 (G): CA 43.912 43.912 44.406 -0.494 RESID 206 (G): H 7.381 7.381 8.463 -1.082 RESID 207 (P): C 178.227 178.227 177.607 0.620 RESID 207 (P): CA 63.017 63.017 63.936 -0.919 RESID 207 (P): CB 30.945 30.945 32.109 -1.164 RESID 208 (G): N 110.320 110.320 106.962 3.358 RESID 208 (G): C 174.622 174.622 173.568 1.054 RESID 208 (G): CA 44.911 44.911 44.437 0.474 RESID 208 (G): H 8.686 8.686 8.294 0.392 RESID 209 (A): N 123.707 123.707 126.121 -2.414 RESID 209 (A): C 177.737 177.737 177.569 0.168 RESID 209 (A): CA 52.003 52.003 52.002 0.001 RESID 209 (A): CB 18.744 18.744 19.439 -0.695 RESID 209 (A): H 7.150 7.150 7.864 -0.714 RESID 210 (T): N 113.619 113.619 115.277 -1.658 RESID 210 (T): C 175.876 175.876 176.148 -0.272 RESID 210 (T): CA 60.024 60.024 61.223 -1.199 RESID 210 (T): CB 70.901 70.901 70.650 0.251 RESID 210 (T): H 8.527 8.527 8.162 0.365 RESID 211 (L): N 122.955 122.955 124.009 -1.054 RESID 211 (L): C 179.156 179.156 179.043 0.113 RESID 211 (L): CA 57.708 57.708 58.906 -1.198 RESID 211 (L): CB 40.105 40.105 41.747 -1.642 RESID 211 (L): H 8.744 8.744 8.688 0.056 RESID 212 (E): N 117.895 117.895 119.473 -1.578 RESID 212 (E): C 179.562 179.562 178.713 0.849 RESID 212 (E): CA 59.890 59.890 59.783 0.107 RESID 212 (E): CB 28.175 28.175 29.337 -1.162 RESID 212 (E): H 8.475 8.475 8.809 -0.334 RESID 213 (E): N 120.952 120.952 119.917 1.035 RESID 213 (E): C 180.145 180.145 179.323 0.822 RESID 213 (E): CA 58.972 58.972 59.150 -0.178 RESID 213 (E): CB 28.702 28.702 29.505 -0.803 RESID 213 (E): H 7.697 7.697 7.595 0.102 RESID 214 (M): N 120.336 120.336 118.305 2.031 RESID 214 (M): C 177.479 177.479 178.656 -1.177 RESID 214 (M): CA 59.799 59.799 57.657 2.142 RESID 214 (M): CB 32.189 32.189 31.697 0.492 RESID 214 (M): H 8.425 8.425 8.381 0.044 RESID 215 (M): N 117.288 117.288 118.255 -0.967 RESID 215 (M): C 179.727 179.727 178.720 1.007 RESID 215 (M): CA 58.940 58.940 59.838 -0.898 RESID 215 (M): CB 31.779 31.779 32.347 -0.568 RESID 215 (M): H 8.724 8.724 8.596 0.128 RESID 216 (T): N 117.071 117.071 115.514 1.557 RESID 216 (T): C 176.723 176.723 176.922 -0.199 RESID 216 (T): CA 66.075 66.075 66.736 -0.661 RESID 216 (T): CB 68.086 68.086 68.516 -0.430 RESID 216 (T): H 8.249 8.249 7.942 0.307 RESID 217 (A): N 123.326 123.326 124.487 -1.161 RESID 217 (A): C 179.598 179.598 178.511 1.087 RESID 217 (A): CA 54.428 54.428 54.530 -0.102 RESID 217 (A): CB 18.026 18.026 18.421 -0.395 RESID 217 (A): H 7.888 7.888 8.074 -0.186 RESID 218 (C): N 111.345 111.345 116.304 -4.959 RESID 218 (C): C 175.569 175.569 174.083 1.486 RESID 218 (C): CA 59.945 59.945 57.863 2.082 RESID 218 (C): CB 27.627 27.627 28.132 -0.505 RESID 218 (C): H 7.323 7.323 7.675 -0.352 RESID 219 (Q): N 122.489 122.489 121.601 0.888 RESID 219 (Q): C 176.515 176.515 176.321 0.194 RESID 219 (Q): CA 57.867 57.867 57.324 0.543 RESID 219 (Q): CB 27.685 27.685 28.907 -1.222 RESID 219 (Q): H 7.449 7.449 7.444 0.005 RESID 220 (G): N 109.961 109.961 113.330 -3.369 RESID 220 (G): C 174.537 174.537 173.828 0.709 RESID 220 (G): CA 44.908 44.908 45.395 -0.487 RESID 220 (G): H 8.537 8.537 8.657 -0.120 N HA C CA CB H RESID 3 (V): -0.176 ----- -1.037 -1.411 -1.894 -0.222 RESID 4 (Q): 1.565 ----- 0.800 0.464 -0.170 -0.179 RESID 5 (N): 2.741 ----- -0.198 -2.552 -0.879 0.011 RESID 6 (L): -3.027 ----- 0.216 -0.125 -0.201 -0.458 RESID 7 (Q): -1.424 ----- -0.245 0.157 -1.029 -0.291 RESID 8 (G): 1.488 ----- 0.159 -0.053 ----- 0.485 RESID 9 (Q): 1.447 ----- -0.431 -0.964 -0.494 -0.263 RESID 10 (M): 0.232 ----- -0.364 -0.332 -0.799 -0.150 RESID 11 (V): 3.576 ----- -0.049 0.550 -0.981 0.205 RESID 12 (H): -0.903 ----- ----- 0.495 0.875 0.118 RESID 13 (Q): -0.850 ----- -0.459 -0.519 0.800 0.155 RESID 14 (A): -1.243 ----- 0.054 -0.437 -1.695 -0.128 RESID 15 (I): 3.600 ----- -1.498 0.210 -0.547 -0.166 RESID 16 (S): 2.613 ----- -0.230 -0.612 -1.072 -0.056 RESID 17 (P): ----- ----- 0.880 -0.139 -0.590 ----- RESID 18 (R): -0.615 ----- 1.545 -0.812 -0.899 0.278 RESID 19 (T): 2.155 ----- -0.726 -1.124 -0.581 0.277 RESID 20 (L): -1.401 ----- 0.408 -0.511 -1.497 -0.508 RESID 21 (N): -1.159 ----- 0.093 -1.022 -0.484 0.195 RESID 22 (A): -1.315 ----- ----- -0.630 -0.709 -0.368 RESID 23 (W): ----- ----- -2.123 -2.142 ----- ----- RESID 24 (V): 3.642 ----- 0.561 0.722 -0.625 0.071 RESID 25 (K): -3.128 ----- 0.137 0.300 -1.216 0.067 RESID 26 (V): ----- ----- -0.690 -1.281 ----- ----- RESID 27 (V): 1.148 ----- 1.144 -0.773 ----- -0.202 RESID 28 (E): 1.553 ----- -0.690 -0.552 -0.515 0.593 RESID 29 (E): -2.398 ----- -0.139 0.070 -0.208 -0.056 RESID 30 (K): -4.661 ----- 0.940 0.934 1.138 -0.040 RESID 31 (A): 0.066 ----- -3.055 -1.999 -1.722 0.426 RESID 32 (F): -0.355 ----- 0.549 2.861 -1.090 -0.067 RESID 33 (S): -3.553 ----- -1.364 0.585 -1.243 -0.369 RESID 34 (P): ----- ----- 0.402 0.619 -0.921 ----- RESID 35 (E): -2.107 ----- -1.304 -0.489 -0.369 0.795 RESID 36 (V): -2.526 ----- -0.788 -1.536 -0.914 0.261 RESID 37 (I): -0.848 ----- 0.411 0.184 -1.460 -0.075 RESID 38 (P): ----- ----- 1.160 -0.999 -1.935 ----- RESID 39 (M): -0.211 ----- -1.017 0.456 -0.463 -0.511 RESID 40 (F): -0.068 ----- 1.577 -0.215 -1.296 -0.208 RESID 41 (S): -0.224 ----- -0.950 0.744 ----- 0.183 RESID 42 (A): -3.173 ----- 0.269 -0.386 -1.234 0.102 RESID 43 (L): ----- ----- -1.216 -0.867 ----- ----- RESID 44 (S): -1.362 ----- 1.390 -0.791 0.039 -0.334 RESID 45 (E): 4.599 ----- 0.868 0.539 -0.748 -0.069 RESID 46 (G): 4.247 ----- 0.090 0.312 ----- 0.297 RESID 47 (A): -4.354 ----- 1.164 0.716 -0.044 -0.027 RESID 48 (T): -6.104 ----- -0.012 -0.078 0.097 0.675 RESID 49 (P): ----- ----- -1.654 0.514 -1.886 ----- RESID 50 (Q): -0.831 ----- 1.112 0.541 -0.207 0.285 RESID 51 (D): 0.391 ----- -0.822 -0.018 0.102 0.229 RESID 52 (L): 0.403 ----- -0.048 -0.498 -2.379 -0.306 RESID 53 (N): 0.631 ----- 0.270 -0.080 -1.322 0.183 RESID 54 (T): 1.591 ----- 0.621 -0.210 -1.142 0.245 RESID 55 (M): 0.635 ----- 0.319 2.247 0.587 -0.052 RESID 56 (L): 1.319 ----- -0.632 0.258 -1.104 0.520 RESID 57 (N): -2.062 ----- -0.783 -1.737 -1.237 -0.263 RESID 58 (T): -3.285 ----- -0.925 -1.663 -0.095 -0.380 RESID 59 (V): 4.190 ----- -0.136 2.192 -0.753 -0.330 RESID 60 (G): 2.217 ----- -0.758 -2.400 ----- 0.689 RESID 61 (G): 0.997 ----- -1.411 -0.955 ----- -0.071 RESID 62 (H): -3.769 ----- ----- -0.018 0.264 0.613 RESID 63 (Q): -4.740 ----- 1.794 1.105 -0.495 0.365 RESID 64 (A): -0.844 ----- 1.664 -0.000 -0.955 0.187 RESID 65 (A): 1.103 ----- 0.110 -0.618 -1.128 -0.100 RESID 66 (M): -1.991 ----- 1.094 -1.942 -2.153 -0.136 RESID 67 (Q): 1.675 ----- -0.262 -0.291 -1.278 -0.045 RESID 68 (M): 0.303 ----- 0.809 0.833 -0.027 -0.204 RESID 69 (L): 3.119 ----- -0.484 0.473 -0.396 -0.170 RESID 70 (K): -0.680 ----- 0.321 -0.990 -1.383 -0.023 RESID 71 (E): 0.818 ----- 0.304 -0.394 -0.972 0.283 RESID 72 (T): 0.742 ----- -0.955 -0.213 -0.337 0.065 RESID 73 (I): 0.618 ----- -0.974 -0.660 -0.836 -0.404 RESID 74 (N): -1.139 ----- 1.385 -0.816 -1.212 -0.425 RESID 75 (E): 1.714 ----- 1.000 -0.421 -1.022 0.021 RESID 76 (E): 1.633 ----- 1.029 -0.763 -2.727 -0.004 RESID 77 (A): 3.219 ----- -0.294 -0.647 -1.605 0.212 RESID 78 (A): -0.864 ----- 1.683 -0.461 -1.541 -0.211 RESID 79 (E): 2.925 ----- 0.016 -0.630 -1.297 0.075 RESID 80 (W): -1.177 ----- 2.243 0.550 -0.679 -0.367 RESID 81 (D): 2.050 ----- -0.679 0.091 -1.014 0.021 RESID 82 (R): 1.413 ----- 0.074 0.205 -0.599 0.343 RESID 83 (L): -1.115 ----- -0.916 -2.016 -0.877 -0.176 RESID 84 (H): 1.077 ----- ----- 0.484 -3.721 -0.192 RESID 85 (P): ----- ----- 1.068 0.209 -1.380 ----- RESID 86 (V): 0.139 ----- 0.811 -1.448 0.071 -0.017 RESID 87 (H): 0.649 ----- ----- 0.327 -1.563 0.318 RESID 88 (A): -1.003 ----- -0.408 -0.842 -1.122 0.005 RESID 89 (G): 0.797 ----- -1.810 -0.335 ----- -0.185 RESID 90 (P): ----- ----- 0.817 -0.259 -1.197 ----- RESID 91 (I): 4.428 ----- 0.284 -0.735 -1.105 0.196 RESID 92 (A): 0.891 ----- -2.246 -0.565 -1.240 -0.192 RESID 93 (P): ----- ----- 1.066 -0.953 -1.250 ----- RESID 94 (G): 8.215 ----- 0.346 0.108 ----- 0.561 RESID 95 (Q): 1.097 ----- -0.060 -0.372 -1.879 -0.014 RESID 96 (M): 2.066 ----- 0.144 0.383 -0.093 0.108 RESID 97 (R): -0.482 ----- -1.222 -1.509 -2.284 0.095 RESID 98 (E): -2.779 ----- -0.346 -0.674 -0.145 -0.160 RESID 99 (P): ----- ----- 0.652 0.321 ----- ----- RESID 100 (R): 1.190 ----- 0.018 -1.020 -1.583 0.975 RESID 101 (G): 8.073 ----- -0.006 0.545 ----- 2.260 RESID 102 (S): -0.818 ----- 0.720 -1.026 -1.573 0.651 RESID 103 (D): 0.127 ----- 1.766 -0.636 0.242 -0.069 RESID 104 (I): 7.050 ----- -3.757 1.278 -1.701 -0.071 RESID 105 (A): -5.501 ----- -0.356 -1.504 -1.584 -0.616 RESID 106 (G): -4.008 ----- -1.778 -1.043 ----- -0.464 RESID 107 (T): 0.226 ----- 1.221 -0.876 -0.630 0.386 RESID 108 (T): -5.461 ----- -0.816 -0.530 -0.797 -0.487 RESID 109 (S): -3.298 ----- 0.708 -3.500 1.290 -0.955 RESID 110 (T): -0.807 ----- -0.291 -1.376 -0.368 0.613 RESID 111 (L): 2.957 ----- -0.549 -0.479 -0.767 0.028 RESID 112 (Q): -2.271 ----- 0.916 0.169 -0.935 -0.535 RESID 113 (E): 1.518 ----- -1.362 -0.458 -0.641 -0.073 RESID 114 (Q): -1.429 ----- -0.546 0.190 -1.973 -0.272 RESID 115 (I): -1.659 ----- 1.248 0.228 -0.385 -0.088 RESID 116 (G): 3.025 ----- 0.489 -0.076 ----- -0.027 RESID 117 (W): 0.410 ----- 0.668 2.587 -2.818 0.462 RESID 118 (M): -1.221 ----- 0.114 0.383 0.910 0.079 RESID 119 (T): -3.446 ----- -0.833 -0.962 0.252 0.046 RESID 120 (H): -0.068 ----- ----- -0.044 -2.900 -0.601 RESID 121 (N): 0.403 ----- -0.554 -1.247 1.210 -0.024 RESID 123 (P): ----- ----- 1.141 0.812 -0.372 ----- RESID 124 (I): 0.449 ----- 1.536 0.581 -1.252 -0.429 RESID 125 (P): ----- ----- -0.128 0.345 -2.275 ----- RESID 126 (V): -2.767 ----- -0.647 -0.254 -0.863 0.903 RESID 127 (G): -1.778 ----- -1.158 -0.559 ----- -0.955 RESID 128 (E): -0.082 ----- 0.626 -1.332 -0.682 -0.008 RESID 129 (I): 1.331 ----- -1.475 1.388 0.503 -0.154 RESID 130 (Y): -3.129 ----- 1.154 -4.280 -1.834 -0.619 RESID 131 (K): -2.675 ----- -1.028 0.261 -1.047 0.107 RESID 132 (R): -1.449 ----- 0.321 -0.214 -1.851 -0.356 RESID 133 (W): 3.514 ----- -0.603 -0.702 0.063 0.190 RESID 134 (I): -0.756 ----- -0.052 -0.779 -0.546 0.478 RESID 135 (I): 1.452 ----- 0.358 0.212 -1.053 0.577 RESID 136 (L): 2.734 ----- 1.190 0.158 -0.345 -0.126 RESID 137 (G): 1.165 ----- -0.853 -0.073 ----- 0.078 RESID 138 (L): 0.508 ----- 0.159 -0.203 -0.586 0.992 RESID 139 (N): 0.535 ----- 0.432 0.208 0.316 0.281 RESID 140 (K): -0.685 ----- 0.103 0.051 -0.702 -0.016 RESID 141 (I): 0.841 ----- 0.410 -0.574 -0.712 -0.054 RESID 142 (V): 0.178 ----- 1.034 -0.488 -0.610 0.204 RESID 143 (R): 0.419 ----- -1.036 -0.189 -0.531 -0.564 RESID 144 (M): 0.154 ----- ----- 1.202 -0.141 -0.118 RESID 150 (I): ----- ----- -1.023 -7.393 ----- ----- RESID 151 (L): -2.663 ----- 2.158 0.285 -1.817 -0.138 RESID 152 (D): 1.974 ----- ----- 1.855 -3.115 -0.246 RESID 154 (R): ----- ----- 0.472 -0.189 -0.696 ----- RESID 155 (Q): 3.253 ----- 1.599 -0.446 -2.952 -0.023 RESID 156 (G): 4.249 ----- -1.543 1.581 ----- 1.276 RESID 157 (P): ----- ----- -0.085 0.577 ----- ----- RESID 158 (K): 0.792 ----- -0.151 -1.684 -1.816 0.505 RESID 159 (E): 2.932 ----- -0.193 -0.695 1.079 -0.573 RESID 160 (P): ----- ----- 0.314 -0.285 -0.628 ----- RESID 161 (F): 3.465 ----- -0.181 0.160 -1.307 0.195 RESID 162 (R): -1.571 ----- 0.165 0.171 -0.006 0.467 RESID 163 (D): -1.481 ----- 0.135 -0.257 -1.255 -0.848 RESID 164 (Y): 2.403 ----- -0.852 -2.388 -0.700 -0.145 RESID 165 (V): 1.200 ----- -0.178 -0.787 -0.277 0.265 RESID 166 (D): -1.083 ----- -0.049 0.067 0.302 -0.346 RESID 167 (R): -0.252 ----- 0.505 1.596 -0.113 -0.220 RESID 168 (F): 2.559 ----- ----- 0.170 ----- 0.352 RESID 193 (N): ----- ----- 1.065 0.090 -1.957 ----- RESID 194 (A): 2.356 ----- -1.302 -0.676 -1.664 -0.263 RESID 195 (N): -0.015 ----- -2.278 -0.927 -2.380 0.525 RESID 196 (P): ----- ----- 1.064 0.036 -0.504 ----- RESID 197 (D): 0.035 ----- 0.866 0.482 0.365 -1.019 RESID 198 (C): -3.216 ----- 0.403 1.812 -0.805 -0.563 RESID 199 (K): 0.987 ----- -0.265 0.688 -0.971 0.872 RESID 200 (T): 0.409 ----- -0.136 0.882 0.169 -0.207 RESID 201 (I): 1.734 ----- 0.293 -0.232 -0.545 -0.326 RESID 202 (L): -1.595 ----- 1.328 -0.443 -0.659 -0.082 RESID 203 (K): -0.092 ----- 1.384 0.987 -1.457 -0.053 RESID 204 (A): -0.870 ----- 1.240 1.285 -1.858 -0.292 RESID 205 (L): -2.213 ----- 0.803 1.099 -1.402 0.101 RESID 206 (G): -3.051 ----- -3.006 -0.494 ----- -1.082 RESID 207 (P): ----- ----- 0.620 -0.919 -1.164 ----- RESID 208 (G): 3.358 ----- 1.054 0.474 ----- 0.392 RESID 209 (A): -2.414 ----- 0.168 0.001 -0.695 -0.714 RESID 210 (T): -1.658 ----- -0.272 -1.199 0.251 0.365 RESID 211 (L): -1.054 ----- 0.113 -1.198 -1.642 0.056 RESID 212 (E): -1.578 ----- 0.849 0.107 -1.162 -0.334 RESID 213 (E): 1.035 ----- 0.822 -0.178 -0.803 0.102 RESID 214 (M): 2.031 ----- -1.177 2.142 0.492 0.044 RESID 215 (M): -0.967 ----- 1.007 -0.898 -0.568 0.128 RESID 216 (T): 1.557 ----- -0.199 -0.661 -0.430 0.307 RESID 217 (A): -1.161 ----- 1.087 -0.102 -0.395 -0.186 RESID 218 (C): -4.959 ----- 1.486 2.082 -0.505 -0.352 RESID 219 (Q): 0.888 ----- 0.194 0.543 -1.222 0.005 RESID 220 (G): -3.369 ----- 0.709 -0.487 ----- -0.120 DATA CS_STAT_INFO N RMS: 2.448 ppm Count: 168 Average Difference: -0.085 +/- 2.453 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.011 ppm Count: 179 Average Difference: -0.043 +/- 1.013 ppm DATA CS_STAT_INFO CA RMS: 1.152 ppm Count: 188 Average Difference: 0.233 +/- 1.131 ppm DATA CS_STAT_INFO CB RMS: 1.239 ppm Count: 164 Average Difference: 0.875 +/- 0.879 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 168 Average Difference: -0.011 +/- 0.429 ppm ############################################################################ For conformer 50: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 116.962 4.835 RESID 2 (I): C 175.076 175.076 174.643 0.433 RESID 2 (I): CA 60.065 60.065 59.691 0.374 RESID 2 (I): CB 36.922 36.922 41.118 -4.196 RESID 2 (I): H 8.833 8.833 7.933 0.900 RESID 3 (V): N 123.386 123.386 123.705 -0.319 RESID 3 (V): C 173.600 173.600 173.963 -0.363 RESID 3 (V): CA 58.889 58.889 60.485 -1.596 RESID 3 (V): CB 34.329 34.329 36.409 -2.080 RESID 3 (V): H 8.866 8.866 9.027 -0.161 RESID 4 (Q): N 122.509 122.509 121.223 1.286 RESID 4 (Q): C 176.878 176.878 175.575 1.303 RESID 4 (Q): CA 54.598 54.598 54.176 0.422 RESID 4 (Q): CB 29.830 29.830 29.951 -0.121 RESID 4 (Q): H 8.295 8.295 8.458 -0.163 RESID 5 (N): N 124.919 124.919 121.466 3.453 RESID 5 (N): C 177.265 177.265 177.310 -0.045 RESID 5 (N): CA 50.735 50.735 53.120 -2.385 RESID 5 (N): CB 38.044 38.044 39.074 -1.030 RESID 5 (N): H 8.826 8.826 8.891 -0.065 RESID 6 (L): N 119.054 119.054 122.582 -3.528 RESID 6 (L): C 178.117 178.117 177.778 0.339 RESID 6 (L): CA 57.091 57.091 57.170 -0.079 RESID 6 (L): CB 40.486 40.486 40.647 -0.161 RESID 6 (L): H 8.122 8.122 8.672 -0.550 RESID 7 (Q): N 116.418 116.418 116.942 -0.524 RESID 7 (Q): C 176.219 176.219 176.411 -0.192 RESID 7 (Q): CA 55.744 55.744 55.595 0.149 RESID 7 (Q): CB 27.704 27.704 28.623 -0.919 RESID 7 (Q): H 7.508 7.508 8.095 -0.587 RESID 8 (G): N 108.195 108.195 106.182 2.013 RESID 8 (G): C 174.173 174.173 174.049 0.124 RESID 8 (G): CA 44.989 44.989 45.127 -0.138 RESID 8 (G): H 8.030 8.030 7.570 0.460 RESID 9 (Q): N 120.479 120.479 119.262 1.217 RESID 9 (Q): C 175.131 175.131 175.538 -0.407 RESID 9 (Q): CA 53.889 53.889 55.097 -1.208 RESID 9 (Q): CB 28.735 28.735 29.236 -0.501 RESID 9 (Q): H 7.856 7.856 8.021 -0.165 RESID 10 (M): N 121.290 121.290 122.652 -1.362 RESID 10 (M): C 175.928 175.928 176.240 -0.312 RESID 10 (M): CA 53.759 53.759 54.529 -0.770 RESID 10 (M): CB 30.347 30.347 31.260 -0.913 RESID 10 (M): H 8.403 8.403 8.626 -0.223 RESID 11 (V): N 120.364 120.364 123.375 -3.011 RESID 11 (V): C 174.208 174.208 174.732 -0.524 RESID 11 (V): CA 59.235 59.235 59.958 -0.723 RESID 11 (V): CB 34.606 34.606 35.986 -1.380 RESID 11 (V): H 9.036 9.036 8.981 0.055 RESID 12 (H): N 121.877 121.877 122.677 -0.800 RESID 12 (H): CA 56.827 56.827 55.837 0.990 RESID 12 (H): CB 31.713 31.713 30.863 0.850 RESID 12 (H): H 8.642 8.642 8.511 0.131 RESID 13 (Q): N 126.102 126.102 126.529 -0.427 RESID 13 (Q): C 173.703 173.703 174.301 -0.598 RESID 13 (Q): CA 53.626 53.626 54.047 -0.421 RESID 13 (Q): CB 31.524 31.524 30.928 0.596 RESID 13 (Q): H 7.905 7.905 7.806 0.099 RESID 14 (A): N 125.798 125.798 127.250 -1.452 RESID 14 (A): C 178.115 178.115 177.782 0.333 RESID 14 (A): CA 51.739 51.739 52.372 -0.633 RESID 14 (A): CB 18.009 18.009 19.704 -1.696 RESID 14 (A): H 8.248 8.248 8.448 -0.200 RESID 15 (I): N 121.853 121.853 122.733 -0.880 RESID 15 (I): C 174.670 174.670 176.002 -1.332 RESID 15 (I): CA 61.604 61.604 61.524 0.080 RESID 15 (I): CB 37.613 37.613 39.165 -1.552 RESID 15 (I): H 8.207 8.207 8.341 -0.134 RESID 16 (S): N 123.681 123.681 123.944 -0.263 RESID 16 (S): C 174.298 174.298 174.113 0.185 RESID 16 (S): CA 55.823 55.823 56.555 -0.732 RESID 16 (S): CB 63.057 63.057 62.935 0.122 RESID 16 (S): H 8.391 8.391 8.424 -0.033 RESID 17 (P): C 178.827 178.827 178.206 0.621 RESID 17 (P): CA 65.038 65.038 65.292 -0.254 RESID 17 (P): CB 31.142 31.142 31.801 -0.659 RESID 18 (R): N 116.467 116.467 116.696 -0.229 RESID 18 (R): C 179.351 179.351 178.817 0.534 RESID 18 (R): CA 58.853 58.853 58.809 0.044 RESID 18 (R): CB 28.926 28.926 29.407 -0.481 RESID 18 (R): H 7.914 7.914 8.641 -0.727 RESID 19 (T): N 119.838 119.838 118.512 1.326 RESID 19 (T): C 175.796 175.796 176.677 -0.881 RESID 19 (T): CA 65.919 65.919 66.800 -0.881 RESID 19 (T): CB 67.762 67.762 68.612 -0.850 RESID 19 (T): H 7.620 7.620 7.768 -0.148 RESID 20 (L): N 121.383 121.383 122.533 -1.150 RESID 20 (L): C 178.591 178.591 179.343 -0.752 RESID 20 (L): CA 57.802 57.802 58.286 -0.484 RESID 20 (L): CB 40.426 40.426 41.718 -1.292 RESID 20 (L): H 7.963 7.963 8.631 -0.668 RESID 21 (N): N 116.284 116.284 117.585 -1.301 RESID 21 (N): C 177.526 177.526 177.520 0.006 RESID 21 (N): CA 55.679 55.679 56.134 -0.455 RESID 21 (N): CB 37.657 37.657 38.309 -0.651 RESID 21 (N): H 8.518 8.518 8.292 0.226 RESID 22 (A): N 122.464 122.464 123.457 -0.993 RESID 22 (A): CA 54.486 54.486 55.209 -0.723 RESID 22 (A): CB 17.409 17.409 18.136 -0.727 RESID 22 (A): H 7.686 7.686 7.957 -0.271 RESID 23 (W): C 175.906 175.906 178.151 -2.245 RESID 23 (W): CA 58.118 58.118 60.164 -2.046 RESID 24 (V): N 118.364 118.364 119.456 -1.092 RESID 24 (V): C 178.306 178.306 177.551 0.755 RESID 24 (V): CA 66.121 66.121 65.788 0.333 RESID 24 (V): CB 30.675 30.675 31.562 -0.887 RESID 24 (V): H 8.211 8.211 8.226 -0.015 RESID 25 (K): N 118.058 118.058 120.810 -2.752 RESID 25 (K): C 178.704 178.704 178.592 0.112 RESID 25 (K): CA 58.386 58.386 59.622 -1.236 RESID 25 (K): CB 30.792 30.792 32.293 -1.501 RESID 25 (K): H 7.664 7.664 7.571 0.093 RESID 26 (V): C 177.469 177.469 178.000 -0.531 RESID 26 (V): CA 65.601 65.601 66.949 -1.348 RESID 27 (V): N 120.450 120.450 118.991 1.459 RESID 27 (V): C 179.017 179.017 177.473 1.544 RESID 27 (V): CA 65.332 65.332 66.412 -1.080 RESID 27 (V): H 7.267 7.267 7.329 -0.062 RESID 28 (E): N 120.013 120.013 118.741 1.272 RESID 28 (E): C 178.548 178.548 179.187 -0.639 RESID 28 (E): CA 58.829 58.829 59.529 -0.700 RESID 28 (E): CB 28.996 28.996 29.469 -0.473 RESID 28 (E): H 8.152 8.152 7.517 0.635 RESID 29 (E): N 116.341 116.341 118.425 -2.084 RESID 29 (E): C 178.425 178.425 178.708 -0.283 RESID 29 (E): CA 58.074 58.074 58.032 0.042 RESID 29 (E): CB 29.963 29.963 30.464 -0.501 RESID 29 (E): H 8.016 8.016 8.043 -0.027 RESID 30 (K): N 115.917 115.917 119.500 -3.583 RESID 30 (K): C 176.723 176.723 175.703 1.020 RESID 30 (K): CA 54.979 54.979 54.063 0.916 RESID 30 (K): CB 31.428 31.428 29.913 1.515 RESID 30 (K): H 8.305 8.305 8.268 0.037 RESID 31 (A): N 123.568 123.568 123.395 0.173 RESID 31 (A): C 174.002 174.002 176.770 -2.768 RESID 31 (A): CA 52.659 52.659 54.469 -1.810 RESID 31 (A): CB 16.561 16.561 18.517 -1.956 RESID 31 (A): H 7.776 7.776 7.289 0.487 RESID 32 (F): N 113.734 113.734 117.415 -3.681 RESID 32 (F): C 174.655 174.655 174.541 0.114 RESID 32 (F): CA 57.609 57.609 56.065 1.544 RESID 32 (F): CB 36.684 36.684 38.226 -1.542 RESID 32 (F): H 7.165 7.165 8.206 -1.041 RESID 33 (S): N 114.771 114.771 118.464 -3.693 RESID 33 (S): C 173.330 173.330 174.518 -1.188 RESID 33 (S): CA 56.575 56.575 57.650 -1.075 RESID 33 (S): CB 62.710 62.710 63.528 -0.818 RESID 33 (S): H 7.103 7.103 7.586 -0.483 RESID 34 (P): C 178.587 178.587 178.484 0.103 RESID 34 (P): CA 65.758 65.758 65.315 0.443 RESID 34 (P): CB 30.853 30.853 31.818 -0.965 RESID 35 (E): N 116.146 116.146 117.076 -0.930 RESID 35 (E): C 177.344 177.344 178.538 -1.194 RESID 35 (E): CA 58.325 58.325 58.957 -0.632 RESID 35 (E): CB 28.896 28.896 28.984 -0.088 RESID 35 (E): H 8.524 8.524 8.726 -0.202 RESID 36 (V): N 117.234 117.234 119.825 -2.591 RESID 36 (V): C 176.812 176.812 177.123 -0.311 RESID 36 (V): CA 64.662 64.662 65.856 -1.194 RESID 36 (V): CB 30.815 30.815 31.904 -1.089 RESID 36 (V): H 8.182 8.182 7.924 0.258 RESID 37 (I): N 119.576 119.576 120.637 -1.061 RESID 37 (I): C 175.364 175.364 174.907 0.457 RESID 37 (I): CA 67.294 67.294 67.189 0.105 RESID 37 (I): CB 34.073 34.073 35.552 -1.479 RESID 37 (I): H 7.438 7.438 7.589 -0.151 RESID 38 (P): C 180.208 180.208 178.861 1.347 RESID 38 (P): CA 64.949 64.949 66.035 -1.086 RESID 38 (P): CB 29.647 29.647 31.407 -1.760 RESID 39 (M): N 116.366 116.366 117.198 -0.832 RESID 39 (M): C 177.328 177.328 178.444 -1.116 RESID 39 (M): CA 57.774 57.774 57.719 0.055 RESID 39 (M): CB 31.107 31.107 31.819 -0.712 RESID 39 (M): H 7.018 7.018 7.618 -0.600 RESID 40 (F): N 120.980 120.980 121.117 -0.137 RESID 40 (F): C 178.739 178.739 177.463 1.276 RESID 40 (F): CA 61.458 61.458 61.332 0.126 RESID 40 (F): CB 37.615 37.615 38.879 -1.264 RESID 40 (F): H 8.748 8.748 8.970 -0.222 RESID 41 (S): N 114.837 114.837 114.902 -0.065 RESID 41 (S): C 175.784 175.784 176.753 -0.969 RESID 41 (S): CA 61.979 61.979 61.211 0.769 RESID 41 (S): H 8.327 8.327 8.032 0.295 RESID 42 (A): N 122.409 122.409 124.600 -2.191 RESID 42 (A): C 180.423 180.423 180.224 0.199 RESID 42 (A): CA 54.191 54.191 54.749 -0.558 RESID 42 (A): CB 17.418 17.418 18.563 -1.145 RESID 42 (A): H 7.703 7.703 7.584 0.119 RESID 43 (L): C 176.663 176.663 178.382 -1.719 RESID 43 (L): CA 55.701 55.701 57.061 -1.360 RESID 44 (S): N 109.630 109.630 112.456 -2.826 RESID 44 (S): C 174.789 174.789 173.387 1.402 RESID 44 (S): CA 57.060 57.060 58.102 -1.042 RESID 44 (S): CB 62.801 62.801 62.822 -0.021 RESID 44 (S): H 7.083 7.083 7.507 -0.424 RESID 45 (E): N 125.573 125.573 122.201 3.372 RESID 45 (E): C 178.209 178.209 176.995 1.214 RESID 45 (E): CA 57.828 57.828 57.780 0.048 RESID 45 (E): CB 28.286 28.286 29.613 -1.327 RESID 45 (E): H 7.005 7.005 6.953 0.052 RESID 46 (G): N 115.883 115.883 111.657 4.226 RESID 46 (G): C 174.335 174.335 174.017 0.318 RESID 46 (G): CA 45.438 45.438 45.046 0.392 RESID 46 (G): H 9.218 9.218 8.368 0.850 RESID 47 (A): N 120.289 120.289 124.785 -4.496 RESID 47 (A): C 178.457 178.457 177.210 1.247 RESID 47 (A): CA 52.699 52.699 52.175 0.524 RESID 47 (A): CB 19.300 19.300 19.386 -0.086 RESID 47 (A): H 7.425 7.425 7.505 -0.080 RESID 48 (T): N 109.456 109.456 116.422 -6.966 RESID 48 (T): C 174.625 174.625 174.581 0.044 RESID 48 (T): CA 59.497 59.497 60.423 -0.926 RESID 48 (T): CB 68.913 68.913 68.349 0.564 RESID 48 (T): H 8.714 8.714 8.355 0.359 RESID 49 (P): C 176.943 176.943 178.445 -1.502 RESID 49 (P): CA 66.751 66.751 66.344 0.407 RESID 49 (P): CB 29.736 29.736 31.666 -1.930 RESID 50 (Q): N 116.430 116.430 117.450 -1.020 RESID 50 (Q): C 178.919 178.919 177.747 1.172 RESID 50 (Q): CA 59.693 59.693 59.035 0.658 RESID 50 (Q): CB 28.084 28.084 27.995 0.089 RESID 50 (Q): H 8.343 8.343 8.252 0.091 RESID 51 (D): N 120.777 120.777 120.535 0.242 RESID 51 (D): C 178.224 178.224 179.062 -0.838 RESID 51 (D): CA 57.243 57.243 57.536 -0.293 RESID 51 (D): CB 40.659 40.659 40.621 0.038 RESID 51 (D): H 7.911 7.911 7.728 0.183 RESID 52 (L): N 120.348 120.348 119.997 0.351 RESID 52 (L): C 178.982 178.982 178.789 0.193 RESID 52 (L): CA 57.719 57.719 58.222 -0.503 RESID 52 (L): CB 39.370 39.370 41.892 -2.522 RESID 52 (L): H 8.047 8.047 8.362 -0.315 RESID 53 (N): N 118.184 118.184 117.293 0.891 RESID 53 (N): C 178.149 178.149 177.407 0.742 RESID 53 (N): CA 56.040 56.040 56.608 -0.568 RESID 53 (N): CB 36.716 36.716 38.873 -2.157 RESID 53 (N): H 8.598 8.598 8.401 0.197 RESID 54 (T): N 120.221 120.221 118.030 2.191 RESID 54 (T): C 177.093 177.093 176.896 0.197 RESID 54 (T): CA 66.747 66.747 66.757 -0.010 RESID 54 (T): CB 67.605 67.605 68.613 -1.008 RESID 54 (T): H 8.376 8.376 8.080 0.296 RESID 55 (M): N 120.351 120.351 119.856 0.495 RESID 55 (M): C 179.471 179.471 178.900 0.571 RESID 55 (M): CA 59.922 59.922 57.790 2.132 RESID 55 (M): CB 32.091 32.091 31.858 0.233 RESID 55 (M): H 7.899 7.899 7.958 -0.059 RESID 56 (L): N 121.056 121.056 119.619 1.437 RESID 56 (L): C 178.977 178.977 179.512 -0.535 RESID 56 (L): CA 57.792 57.792 57.356 0.436 RESID 56 (L): CB 40.223 40.223 41.428 -1.205 RESID 56 (L): H 8.531 8.531 8.047 0.484 RESID 57 (N): N 116.462 116.462 118.354 -1.892 RESID 57 (N): C 177.102 177.102 177.963 -0.861 RESID 57 (N): CA 54.773 54.773 56.212 -1.439 RESID 57 (N): CB 37.592 37.592 38.562 -0.970 RESID 57 (N): H 8.376 8.376 8.620 -0.244 RESID 58 (T): N 111.759 111.759 116.183 -4.424 RESID 58 (T): C 174.958 174.958 175.573 -0.615 RESID 58 (T): CA 63.640 63.640 65.965 -2.325 RESID 58 (T): CB 69.069 69.069 69.334 -0.265 RESID 58 (T): H 7.485 7.485 7.767 -0.282 RESID 59 (V): N 120.111 120.111 115.038 5.073 RESID 59 (V): C 175.994 175.994 176.337 -0.343 RESID 59 (V): CA 62.564 62.564 60.292 2.272 RESID 59 (V): CB 30.523 30.523 31.685 -1.162 RESID 59 (V): H 7.304 7.304 7.528 -0.224 RESID 60 (G): N 113.268 113.268 110.646 2.622 RESID 60 (G): C 174.472 174.472 175.279 -0.807 RESID 60 (G): CA 44.892 44.892 47.233 -2.341 RESID 60 (G): H 8.192 8.192 7.533 0.659 RESID 61 (G): N 108.982 108.982 107.910 1.072 RESID 61 (G): C 173.931 173.931 175.297 -1.366 RESID 61 (G): CA 44.891 44.891 45.837 -0.946 RESID 61 (G): H 8.208 8.208 8.256 -0.048 RESID 62 (H): N 119.366 119.366 122.220 -2.854 RESID 62 (H): CA 55.375 55.375 55.737 -0.362 RESID 62 (H): CB 28.338 28.338 27.718 0.620 RESID 62 (H): H 8.250 8.250 7.649 0.601 RESID 63 (Q): N 120.109 120.109 124.185 -4.076 RESID 63 (Q): C 178.616 178.616 177.505 1.111 RESID 63 (Q): CA 60.120 60.120 59.711 0.409 RESID 63 (Q): CB 27.520 27.520 28.876 -1.356 RESID 63 (Q): H 8.314 8.314 7.911 0.403 RESID 64 (A): N 122.074 122.074 121.798 0.276 RESID 64 (A): C 180.645 180.645 178.825 1.820 RESID 64 (A): CA 54.781 54.781 54.891 -0.110 RESID 64 (A): CB 16.830 16.830 17.892 -1.062 RESID 64 (A): H 8.641 8.641 8.464 0.177 RESID 65 (A): N 122.037 122.037 120.486 1.551 RESID 65 (A): C 179.165 179.165 179.117 0.048 RESID 65 (A): CA 54.300 54.300 54.917 -0.617 RESID 65 (A): CB 17.403 17.403 18.415 -1.012 RESID 65 (A): H 7.947 7.947 7.929 0.018 RESID 66 (M): N 115.905 115.905 118.780 -2.875 RESID 66 (M): C 179.427 179.427 178.311 1.116 RESID 66 (M): CA 56.210 56.210 57.994 -1.784 RESID 66 (M): CB 29.680 29.680 31.894 -2.214 RESID 66 (M): H 8.328 8.328 8.529 -0.201 RESID 67 (Q): N 120.620 120.620 119.689 0.931 RESID 67 (Q): C 178.381 178.381 178.439 -0.058 RESID 67 (Q): CA 58.494 58.494 58.814 -0.320 RESID 67 (Q): CB 26.902 26.902 28.202 -1.300 RESID 67 (Q): H 8.177 8.177 8.209 -0.032 RESID 68 (M): N 119.708 119.708 118.605 1.103 RESID 68 (M): C 179.669 179.669 178.741 0.928 RESID 68 (M): CA 58.422 58.422 57.788 0.634 RESID 68 (M): CB 31.717 31.717 31.855 -0.138 RESID 68 (M): H 7.565 7.565 7.716 -0.151 RESID 69 (L): N 123.233 123.233 121.209 2.024 RESID 69 (L): C 178.454 178.454 178.340 0.114 RESID 69 (L): CA 58.509 58.509 58.656 -0.147 RESID 69 (L): CB 40.712 40.712 41.583 -0.871 RESID 69 (L): H 8.292 8.292 8.471 -0.179 RESID 70 (K): N 119.545 119.545 120.153 -0.608 RESID 70 (K): C 178.891 178.891 178.526 0.365 RESID 70 (K): CA 59.369 59.369 60.368 -0.999 RESID 70 (K): CB 30.800 30.800 32.200 -1.400 RESID 70 (K): H 8.309 8.309 8.323 -0.014 RESID 71 (E): N 119.052 119.052 118.317 0.735 RESID 71 (E): C 179.463 179.463 179.057 0.406 RESID 71 (E): CA 59.085 59.085 59.485 -0.400 RESID 71 (E): CB 28.395 28.395 29.379 -0.984 RESID 71 (E): H 8.167 8.167 7.875 0.292 RESID 72 (T): N 117.959 117.959 117.572 0.387 RESID 72 (T): C 175.916 175.916 176.649 -0.733 RESID 72 (T): CA 66.929 66.929 67.011 -0.082 RESID 72 (T): CB 68.245 68.245 68.770 -0.525 RESID 72 (T): H 7.798 7.798 7.735 0.063 RESID 73 (I): N 122.304 122.304 121.870 0.434 RESID 73 (I): C 176.862 176.862 177.564 -0.702 RESID 73 (I): CA 65.578 65.578 65.593 -0.015 RESID 73 (I): CB 37.005 37.005 37.927 -0.922 RESID 73 (I): H 8.264 8.264 8.513 -0.249 RESID 74 (N): N 116.969 116.969 117.664 -0.695 RESID 74 (N): C 178.642 178.642 177.301 1.341 RESID 74 (N): CA 55.608 55.608 56.502 -0.894 RESID 74 (N): CB 36.993 36.993 38.357 -1.364 RESID 74 (N): H 8.168 8.168 8.517 -0.349 RESID 75 (E): N 122.119 122.119 120.122 1.997 RESID 75 (E): C 179.549 179.549 178.747 0.802 RESID 75 (E): CA 58.922 58.922 59.657 -0.735 RESID 75 (E): CB 28.408 28.408 29.587 -1.179 RESID 75 (E): H 7.917 7.917 7.893 0.024 RESID 76 (E): N 120.864 120.864 119.036 1.828 RESID 76 (E): C 179.419 179.419 178.571 0.848 RESID 76 (E): CA 57.666 57.666 58.235 -0.569 RESID 76 (E): CB 26.090 26.090 28.284 -2.194 RESID 76 (E): H 8.093 8.093 8.095 -0.002 RESID 77 (A): N 124.313 124.313 121.320 2.993 RESID 77 (A): C 178.886 178.886 179.589 -0.703 RESID 77 (A): CA 54.409 54.409 54.859 -0.450 RESID 77 (A): CB 16.646 16.646 17.973 -1.327 RESID 77 (A): H 8.252 8.252 7.941 0.311 RESID 78 (A): N 119.677 119.677 120.487 -0.810 RESID 78 (A): C 181.363 181.363 179.250 2.113 RESID 78 (A): CA 54.216 54.216 55.045 -0.829 RESID 78 (A): CB 16.780 16.780 18.205 -1.425 RESID 78 (A): H 7.448 7.448 7.694 -0.246 RESID 79 (E): N 121.439 121.439 119.715 1.724 RESID 79 (E): C 178.435 178.435 178.345 0.090 RESID 79 (E): CA 58.108 58.108 58.840 -0.732 RESID 79 (E): CB 28.086 28.086 29.770 -1.683 RESID 79 (E): H 7.703 7.703 7.592 0.111 RESID 80 (W): N 121.542 121.542 122.339 -0.797 RESID 80 (W): C 179.638 179.638 178.221 1.417 RESID 80 (W): CA 61.332 61.332 60.893 0.439 RESID 80 (W): CB 28.839 28.839 29.804 -0.965 RESID 80 (W): H 8.403 8.403 8.781 -0.378 RESID 81 (D): N 120.032 120.032 118.875 1.157 RESID 81 (D): C 178.560 178.560 178.195 0.365 RESID 81 (D): CA 57.136 57.136 56.876 0.260 RESID 81 (D): CB 38.998 38.998 40.555 -1.557 RESID 81 (D): H 8.160 8.160 8.200 -0.040 RESID 82 (R): N 121.010 121.010 119.336 1.674 RESID 82 (R): C 178.218 178.218 178.346 -0.128 RESID 82 (R): CA 58.773 58.773 57.881 0.892 RESID 82 (R): CB 29.634 29.634 29.860 -0.227 RESID 82 (R): H 7.773 7.773 7.383 0.390 RESID 83 (L): N 117.073 117.073 117.966 -0.893 RESID 83 (L): C 176.303 176.303 177.414 -1.111 RESID 83 (L): CA 54.728 54.728 56.017 -1.289 RESID 83 (L): CB 41.595 41.595 42.543 -0.948 RESID 83 (L): H 7.524 7.524 7.808 -0.284 RESID 84 (H): N 117.332 117.332 115.554 1.778 RESID 84 (H): CA 52.667 52.667 52.734 -0.067 RESID 84 (H): CB 26.492 26.492 29.278 -2.786 RESID 84 (H): H 7.605 7.605 7.816 -0.211 RESID 85 (P): C 177.121 177.121 176.600 0.521 RESID 85 (P): CA 62.693 62.693 62.785 -0.092 RESID 85 (P): CB 30.970 30.970 32.332 -1.362 RESID 86 (V): N 121.026 121.026 122.670 -1.644 RESID 86 (V): C 176.285 176.285 175.667 0.618 RESID 86 (V): CA 61.702 61.702 62.741 -1.039 RESID 86 (V): CB 31.980 31.980 32.454 -0.474 RESID 86 (V): H 8.128 8.128 8.347 -0.219 RESID 87 (H): N 125.331 125.331 127.734 -2.403 RESID 87 (H): CA 55.413 55.413 55.253 0.160 RESID 87 (H): CB 29.192 29.192 31.120 -1.928 RESID 87 (H): H 8.764 8.764 8.772 -0.008 RESID 88 (A): N 127.669 127.669 129.227 -1.558 RESID 88 (A): C 177.486 177.486 178.050 -0.564 RESID 88 (A): CA 51.838 51.838 52.353 -0.515 RESID 88 (A): CB 18.382 18.382 19.410 -1.028 RESID 88 (A): H 8.390 8.390 8.763 -0.373 RESID 89 (G): N 109.329 109.329 108.760 0.569 RESID 89 (G): C 171.236 171.236 172.721 -1.485 RESID 89 (G): CA 43.948 43.948 44.205 -0.256 RESID 89 (G): H 7.941 7.941 8.161 -0.220 RESID 90 (P): C 176.958 176.958 176.063 0.895 RESID 90 (P): CA 62.511 62.511 62.742 -0.231 RESID 90 (P): CB 31.228 31.228 32.403 -1.175 RESID 91 (I): N 122.182 122.182 116.478 5.704 RESID 91 (I): C 175.783 175.783 175.742 0.041 RESID 91 (I): CA 59.715 59.715 59.885 -0.170 RESID 91 (I): CB 37.690 37.690 39.009 -1.319 RESID 91 (I): H 8.241 8.241 7.975 0.266 RESID 92 (A): N 130.752 130.752 129.518 1.234 RESID 92 (A): C 175.049 175.049 177.370 -2.321 RESID 92 (A): CA 50.053 50.053 50.559 -0.506 RESID 92 (A): CB 17.025 17.025 18.292 -1.267 RESID 92 (A): H 8.263 8.263 8.303 -0.040 RESID 93 (P): C 178.175 178.175 177.222 0.953 RESID 93 (P): CA 63.531 63.531 64.545 -1.014 RESID 93 (P): CB 30.598 30.598 31.829 -1.231 RESID 94 (G): N 112.274 112.274 104.319 7.955 RESID 94 (G): C 174.269 174.269 173.698 0.571 RESID 94 (G): CA 44.950 44.950 44.879 0.071 RESID 94 (G): H 8.613 8.613 8.213 0.400 RESID 95 (Q): N 120.049 120.049 118.631 1.418 RESID 95 (Q): C 175.195 175.195 174.820 0.375 RESID 95 (Q): CA 54.181 54.181 54.709 -0.527 RESID 95 (Q): CB 28.964 28.964 31.153 -2.189 RESID 95 (Q): H 7.788 7.788 7.885 -0.097 RESID 96 (M): N 121.542 121.542 120.798 0.744 RESID 96 (M): C 176.075 176.075 175.331 0.744 RESID 96 (M): CA 54.302 54.302 53.374 0.928 RESID 96 (M): CB 33.487 33.487 34.900 -1.413 RESID 96 (M): H 8.414 8.414 8.325 0.089 RESID 97 (R): N 123.895 123.895 126.450 -2.555 RESID 97 (R): C 174.886 174.886 175.715 -0.829 RESID 97 (R): CA 54.851 54.851 56.593 -1.742 RESID 97 (R): CB 29.102 29.102 31.584 -2.482 RESID 97 (R): H 8.668 8.668 8.555 0.113 RESID 98 (E): N 123.454 123.454 125.089 -1.635 RESID 98 (E): C 174.698 174.698 174.798 -0.100 RESID 98 (E): CA 53.934 53.934 53.924 0.010 RESID 98 (E): CB 28.870 28.870 29.522 -0.652 RESID 98 (E): H 8.640 8.640 8.791 -0.151 RESID 99 (P): C 177.310 177.310 176.767 0.543 RESID 99 (P): CA 62.255 62.255 62.138 0.117 RESID 100 (R): N 122.249 122.249 120.571 1.678 RESID 100 (R): C 178.541 178.541 178.553 -0.012 RESID 100 (R): CA 52.791 52.791 53.901 -1.110 RESID 100 (R): CB 29.651 29.651 31.250 -1.599 RESID 100 (R): H 9.705 9.705 8.609 1.096 RESID 101 (G): N 117.171 117.171 109.026 8.145 RESID 101 (G): C 176.082 176.082 176.034 0.048 RESID 101 (G): CA 47.978 47.978 47.412 0.566 RESID 101 (G): H 11.576 11.576 9.141 2.435 RESID 102 (S): N 115.107 115.107 115.539 -0.432 RESID 102 (S): C 176.928 176.928 175.812 1.116 RESID 102 (S): CA 60.505 60.505 61.007 -0.502 RESID 102 (S): CB 61.273 61.273 62.319 -1.046 RESID 102 (S): H 9.200 9.200 8.426 0.774 RESID 103 (D): N 123.327 123.327 123.815 -0.488 RESID 103 (D): C 179.792 179.792 178.070 1.722 RESID 103 (D): CA 56.436 56.436 57.024 -0.588 RESID 103 (D): CB 40.660 40.660 40.405 0.255 RESID 103 (D): H 7.313 7.313 7.377 -0.064 RESID 104 (I): N 126.089 126.089 119.075 7.014 RESID 104 (I): C 172.708 172.708 176.562 -3.854 RESID 104 (I): CA 65.268 65.268 64.056 1.212 RESID 104 (I): CB 35.733 35.733 37.496 -1.763 RESID 104 (I): H 7.376 7.376 7.505 -0.129 RESID 105 (A): N 112.574 112.574 118.385 -5.811 RESID 105 (A): C 177.245 177.245 177.090 0.155 RESID 105 (A): CA 50.158 50.158 51.674 -1.516 RESID 105 (A): CB 17.583 17.583 19.269 -1.686 RESID 105 (A): H 6.905 6.905 7.625 -0.720 RESID 106 (G): N 102.545 102.545 105.722 -3.177 RESID 106 (G): C 173.806 173.806 175.483 -1.677 RESID 106 (G): CA 44.935 44.935 46.114 -1.179 RESID 106 (G): H 6.901 6.901 7.419 -0.518 RESID 107 (T): N 113.545 113.545 115.431 -1.886 RESID 107 (T): C 176.994 176.994 175.839 1.155 RESID 107 (T): CA 63.491 63.491 65.204 -1.713 RESID 107 (T): CB 68.163 68.163 68.894 -0.731 RESID 107 (T): H 8.167 8.167 7.853 0.314 RESID 108 (T): N 106.587 106.587 112.205 -5.618 RESID 108 (T): C 173.286 173.286 174.181 -0.895 RESID 108 (T): CA 60.644 60.644 61.555 -0.911 RESID 108 (T): CB 68.841 68.841 69.908 -1.067 RESID 108 (T): H 7.078 7.078 7.661 -0.583 RESID 109 (S): N 112.545 112.545 117.075 -4.530 RESID 109 (S): C 174.072 174.072 173.625 0.447 RESID 109 (S): CA 53.759 53.759 57.003 -3.244 RESID 109 (S): CB 65.925 65.925 65.651 0.274 RESID 109 (S): H 7.063 7.063 7.751 -0.688 RESID 110 (T): N 113.000 113.000 115.123 -2.123 RESID 110 (T): C 175.876 175.876 175.531 0.345 RESID 110 (T): CA 59.109 59.109 60.320 -1.211 RESID 110 (T): CB 70.769 70.769 70.032 0.736 RESID 110 (T): H 8.787 8.787 8.368 0.419 RESID 111 (L): N 122.955 122.955 123.559 -0.604 RESID 111 (L): C 178.190 178.190 178.388 -0.198 RESID 111 (L): CA 57.509 57.509 58.570 -1.061 RESID 111 (L): CB 39.984 39.984 41.308 -1.324 RESID 111 (L): H 8.744 8.744 8.549 0.195 RESID 112 (Q): N 116.038 116.038 117.061 -1.023 RESID 112 (Q): C 179.694 179.694 178.514 1.180 RESID 112 (Q): CA 59.104 59.104 59.595 -0.491 RESID 112 (Q): CB 26.831 26.831 27.824 -0.993 RESID 112 (Q): H 8.087 8.087 8.822 -0.735 RESID 113 (E): N 121.141 121.141 119.927 1.214 RESID 113 (E): C 177.739 177.739 179.063 -1.324 RESID 113 (E): CA 58.363 58.363 59.091 -0.728 RESID 113 (E): CB 28.268 28.268 29.134 -0.866 RESID 113 (E): H 7.597 7.597 7.669 -0.072 RESID 114 (Q): N 118.191 118.191 119.400 -1.209 RESID 114 (Q): C 178.242 178.242 178.674 -0.432 RESID 114 (Q): CA 59.584 59.584 59.488 0.096 RESID 114 (Q): CB 26.944 26.944 28.980 -2.036 RESID 114 (Q): H 7.939 7.939 8.186 -0.247 RESID 115 (I): N 118.450 118.450 120.071 -1.621 RESID 115 (I): C 179.560 179.560 178.162 1.398 RESID 115 (I): CA 65.128 65.128 64.983 0.145 RESID 115 (I): CB 37.374 37.374 37.740 -0.366 RESID 115 (I): H 8.568 8.568 8.667 -0.099 RESID 116 (G): N 111.333 111.333 108.229 3.104 RESID 116 (G): C 176.068 176.068 175.589 0.479 RESID 116 (G): CA 46.753 46.753 46.821 -0.068 RESID 116 (G): H 8.096 8.096 8.118 -0.022 RESID 117 (W): N 121.898 121.898 121.079 0.819 RESID 117 (W): C 178.922 178.922 178.202 0.720 RESID 117 (W): CA 61.621 61.621 58.760 2.861 RESID 117 (W): CB 26.857 26.857 29.488 -2.631 RESID 117 (W): H 8.209 8.209 7.825 0.384 RESID 118 (M): N 116.542 116.542 118.055 -1.513 RESID 118 (M): C 177.388 177.388 177.302 0.086 RESID 118 (M): CA 59.236 59.236 57.876 1.360 RESID 118 (M): CB 33.926 33.926 32.524 1.402 RESID 118 (M): H 8.444 8.444 8.365 0.079 RESID 119 (T): N 105.059 105.059 108.599 -3.540 RESID 119 (T): C 173.698 173.698 174.570 -0.872 RESID 119 (T): CA 60.733 60.733 61.536 -0.803 RESID 119 (T): CB 69.513 69.513 69.136 0.377 RESID 119 (T): H 7.846 7.846 7.814 0.032 RESID 120 (H): N 123.771 123.771 122.615 1.156 RESID 120 (H): CA 56.833 56.833 56.628 0.205 RESID 120 (H): CB 28.064 28.064 31.162 -3.098 RESID 120 (H): H 7.164 7.164 7.791 -0.627 RESID 121 (N): N 119.903 119.903 119.773 0.130 RESID 121 (N): C 172.676 172.676 173.670 -0.994 RESID 121 (N): CA 48.856 48.856 50.579 -1.723 RESID 121 (N): CB 39.097 39.097 39.019 0.078 RESID 121 (N): H 7.343 7.343 7.510 -0.167 RESID 123 (P): C 177.534 177.534 176.064 1.470 RESID 123 (P): CA 63.741 63.741 63.258 0.483 RESID 123 (P): CB 31.775 31.775 32.277 -0.502 RESID 124 (I): N 122.849 122.849 122.059 0.790 RESID 124 (I): C 176.283 176.283 174.780 1.503 RESID 124 (I): CA 58.730 58.730 57.219 1.511 RESID 124 (I): CB 37.233 37.233 38.046 -0.813 RESID 124 (I): H 8.169 8.169 8.623 -0.454 RESID 125 (P): C 176.868 176.868 178.016 -1.148 RESID 125 (P): CA 62.385 62.385 62.209 0.176 RESID 125 (P): CB 27.782 27.782 29.511 -1.729 RESID 126 (V): N 116.294 116.294 116.919 -0.625 RESID 126 (V): C 176.590 176.590 177.022 -0.432 RESID 126 (V): CA 65.363 65.363 65.699 -0.336 RESID 126 (V): CB 29.835 29.835 30.898 -1.063 RESID 126 (V): H 8.970 8.970 8.057 0.913 RESID 127 (G): N 106.447 106.447 108.418 -1.971 RESID 127 (G): C 174.703 174.703 175.557 -0.854 RESID 127 (G): CA 46.749 46.749 47.237 -0.488 RESID 127 (G): H 7.652 7.652 8.641 -0.989 RESID 128 (E): N 121.623 121.623 122.123 -0.500 RESID 128 (E): C 179.564 179.564 178.936 0.628 RESID 128 (E): CA 57.803 57.803 59.114 -1.311 RESID 128 (E): CB 28.431 28.431 29.437 -1.006 RESID 128 (E): H 7.487 7.487 7.511 -0.024 RESID 129 (I): N 121.512 121.512 120.288 1.224 RESID 129 (I): C 176.160 176.160 177.247 -1.087 RESID 129 (I): CA 64.812 64.812 64.964 -0.152 RESID 129 (I): CB 37.048 37.048 37.480 -0.432 RESID 129 (I): H 7.989 7.989 7.996 -0.007 RESID 130 (Y): N 117.173 117.173 119.420 -2.247 RESID 130 (Y): C 178.253 178.253 177.082 1.171 RESID 130 (Y): CA 55.781 55.781 59.913 -4.132 RESID 130 (Y): CB 35.821 35.821 37.820 -1.999 RESID 130 (Y): H 7.165 7.165 7.627 -0.462 RESID 131 (K): N 116.783 116.783 119.243 -2.460 RESID 131 (K): C 177.704 177.704 178.901 -1.197 RESID 131 (K): CA 59.987 59.987 59.721 0.266 RESID 131 (K): CB 31.065 31.065 32.117 -1.052 RESID 131 (K): H 7.893 7.893 7.776 0.117 RESID 132 (R): N 118.109 118.109 118.818 -0.709 RESID 132 (R): C 179.163 179.163 178.972 0.191 RESID 132 (R): CA 59.443 59.443 59.329 0.114 RESID 132 (R): CB 28.311 28.311 29.648 -1.337 RESID 132 (R): H 7.444 7.444 7.828 -0.384 RESID 133 (W): N 122.208 122.208 119.727 2.481 RESID 133 (W): C 178.412 178.412 178.786 -0.374 RESID 133 (W): CA 57.982 57.982 58.854 -0.872 RESID 133 (W): CB 28.473 28.473 28.385 0.088 RESID 133 (W): H 7.848 7.848 7.636 0.212 RESID 134 (I): N 119.377 119.377 119.641 -0.264 RESID 134 (I): C 178.229 178.229 178.465 -0.236 RESID 134 (I): CA 64.967 64.967 63.581 1.386 RESID 134 (I): CB 36.899 36.899 36.628 0.271 RESID 134 (I): H 8.366 8.366 7.971 0.395 RESID 135 (I): N 121.583 121.583 120.074 1.509 RESID 135 (I): C 178.458 178.458 178.192 0.266 RESID 135 (I): CA 65.759 65.759 65.744 0.015 RESID 135 (I): CB 36.560 36.560 37.609 -1.049 RESID 135 (I): H 8.721 8.721 8.160 0.561 RESID 136 (L): N 122.910 122.910 119.850 3.060 RESID 136 (L): C 180.667 180.667 179.291 1.376 RESID 136 (L): CA 58.390 58.390 58.049 0.341 RESID 136 (L): CB 40.278 40.278 41.261 -0.983 RESID 136 (L): H 8.195 8.195 8.265 -0.070 RESID 137 (G): N 108.295 108.295 107.115 1.180 RESID 137 (G): C 175.559 175.559 176.064 -0.505 RESID 137 (G): CA 47.061 47.061 47.052 0.009 RESID 137 (G): H 8.105 8.105 7.970 0.135 RESID 138 (L): N 123.082 123.082 122.587 0.495 RESID 138 (L): C 178.850 178.850 178.665 0.185 RESID 138 (L): CA 57.568 57.568 57.778 -0.210 RESID 138 (L): CB 40.986 40.986 41.565 -0.579 RESID 138 (L): H 9.333 9.333 8.349 0.984 RESID 139 (N): N 117.938 117.938 117.657 0.281 RESID 139 (N): C 177.742 177.742 177.504 0.238 RESID 139 (N): CA 56.583 56.583 56.317 0.266 RESID 139 (N): CB 38.574 38.574 38.143 0.431 RESID 139 (N): H 8.607 8.607 8.349 0.258 RESID 140 (K): N 119.634 119.634 119.949 -0.315 RESID 140 (K): C 178.941 178.941 179.099 -0.158 RESID 140 (K): CA 59.532 59.532 59.422 0.110 RESID 140 (K): CB 31.590 31.590 32.367 -0.777 RESID 140 (K): H 7.489 7.489 7.550 -0.061 RESID 141 (I): N 120.495 120.495 119.910 0.585 RESID 141 (I): C 178.242 178.242 177.574 0.668 RESID 141 (I): CA 64.715 64.715 65.138 -0.423 RESID 141 (I): CB 37.361 37.361 37.923 -0.562 RESID 141 (I): H 7.820 7.820 7.841 -0.021 RESID 142 (V): N 118.963 118.963 118.056 0.907 RESID 142 (V): C 178.837 178.837 176.721 2.116 RESID 142 (V): CA 65.102 65.102 65.389 -0.287 RESID 142 (V): CB 30.802 30.802 31.490 -0.688 RESID 142 (V): H 8.420 8.420 8.102 0.318 RESID 143 (R): N 118.110 118.110 118.550 -0.440 RESID 143 (R): C 177.905 177.905 178.561 -0.656 RESID 143 (R): CA 58.020 58.020 58.324 -0.304 RESID 143 (R): CB 29.103 29.103 30.141 -1.038 RESID 143 (R): H 7.513 7.513 7.836 -0.323 RESID 144 (M): N 118.063 118.063 116.686 1.377 RESID 144 (M): CA 57.002 57.002 56.595 0.407 RESID 144 (M): CB 31.937 31.937 33.004 -1.067 RESID 144 (M): H 7.708 7.708 7.337 0.371 RESID 150 (I): C 175.950 175.950 176.778 -0.828 RESID 150 (I): CA 54.937 54.937 62.344 -7.407 RESID 151 (L): N 121.739 121.739 121.849 -0.110 RESID 151 (L): C 179.081 179.081 177.372 1.709 RESID 151 (L): CA 57.887 57.887 57.407 0.480 RESID 151 (L): CB 40.276 40.276 42.203 -1.927 RESID 151 (L): H 8.088 8.088 7.804 0.284 RESID 152 (D): N 116.919 116.919 117.312 -0.393 RESID 152 (D): CA 54.733 54.733 53.608 1.125 RESID 152 (D): CB 37.577 37.577 41.529 -3.952 RESID 152 (D): H 8.280 8.280 7.809 0.471 RESID 154 (R): C 175.767 175.767 175.712 0.055 RESID 154 (R): CA 53.765 53.765 53.933 -0.168 RESID 154 (R): CB 31.828 31.828 32.361 -0.534 RESID 155 (Q): N 127.597 127.597 124.469 3.128 RESID 155 (Q): C 177.138 177.138 175.490 1.648 RESID 155 (Q): CA 55.402 55.402 55.793 -0.391 RESID 155 (Q): CB 26.369 26.369 29.532 -3.163 RESID 155 (Q): H 7.702 7.702 7.720 -0.018 RESID 156 (G): N 116.971 116.971 112.707 4.264 RESID 156 (G): C 173.487 173.487 175.022 -1.535 RESID 156 (G): CA 44.620 44.620 43.033 1.587 RESID 156 (G): H 9.766 9.766 8.499 1.267 RESID 157 (P): C 177.024 177.024 176.728 0.296 RESID 157 (P): CA 65.236 65.236 64.670 0.566 RESID 158 (K): N 115.398 115.398 114.137 1.261 RESID 158 (K): C 175.647 175.647 175.800 -0.153 RESID 158 (K): CA 53.552 53.552 54.510 -0.958 RESID 158 (K): CB 31.288 31.288 32.609 -1.321 RESID 158 (K): H 8.449 8.449 8.065 0.384 RESID 159 (E): N 126.015 126.015 122.213 3.802 RESID 159 (E): C 174.613 174.613 174.697 -0.084 RESID 159 (E): CA 53.094 53.094 53.329 -0.235 RESID 159 (E): CB 30.960 30.960 29.300 1.660 RESID 159 (E): H 6.965 6.965 7.554 -0.589 RESID 160 (P): C 177.549 177.549 177.275 0.274 RESID 160 (P): CA 62.981 62.981 63.197 -0.216 RESID 160 (P): CB 31.569 31.569 32.196 -0.627 RESID 161 (F): N 128.330 128.330 125.668 2.662 RESID 161 (F): C 176.802 176.802 177.130 -0.328 RESID 161 (F): CA 62.509 62.509 62.323 0.186 RESID 161 (F): CB 38.425 38.425 39.778 -1.353 RESID 161 (F): H 9.365 9.365 9.143 0.222 RESID 162 (R): N 115.935 115.935 118.723 -2.788 RESID 162 (R): C 177.306 177.306 177.380 -0.074 RESID 162 (R): CA 59.309 59.309 59.441 -0.133 RESID 162 (R): CB 28.973 28.973 29.612 -0.639 RESID 162 (R): H 8.955 8.955 8.398 0.557 RESID 163 (D): N 119.341 119.341 118.916 0.425 RESID 163 (D): C 178.200 178.200 177.825 0.375 RESID 163 (D): CA 56.673 56.673 56.713 -0.040 RESID 163 (D): CB 39.404 39.404 40.822 -1.418 RESID 163 (D): H 6.915 6.915 7.733 -0.818 RESID 164 (Y): N 124.517 124.517 121.495 3.022 RESID 164 (Y): C 176.010 176.010 177.114 -1.104 RESID 164 (Y): CA 59.022 59.022 61.133 -2.111 RESID 164 (Y): CB 37.334 37.334 38.128 -0.794 RESID 164 (Y): H 7.449 7.449 7.582 -0.133 RESID 165 (V): N 120.308 120.308 119.006 1.302 RESID 165 (V): C 177.809 177.809 177.868 -0.059 RESID 165 (V): CA 66.119 66.119 66.792 -0.673 RESID 165 (V): CB 30.516 30.516 31.046 -0.530 RESID 165 (V): H 8.233 8.233 7.998 0.235 RESID 166 (D): N 118.556 118.556 119.558 -1.002 RESID 166 (D): C 178.967 178.967 179.022 -0.055 RESID 166 (D): CA 57.397 57.397 57.471 -0.074 RESID 166 (D): CB 40.402 40.402 40.135 0.267 RESID 166 (D): H 7.477 7.477 7.795 -0.318 RESID 167 (R): N 119.305 119.305 119.815 -0.510 RESID 167 (R): C 179.130 179.130 178.683 0.447 RESID 167 (R): CA 59.632 59.632 59.308 0.324 RESID 167 (R): CB 29.301 29.301 30.244 -0.943 RESID 167 (R): H 7.763 7.763 7.906 -0.143 RESID 168 (F): N 124.615 124.615 121.780 2.835 RESID 168 (F): CA 61.879 61.879 61.600 0.279 RESID 168 (F): H 8.964 8.964 8.612 0.352 RESID 193 (N): C 175.073 175.073 173.919 1.154 RESID 193 (N): CA 52.412 52.412 52.766 -0.354 RESID 193 (N): CB 37.527 37.527 40.136 -2.608 RESID 194 (A): N 124.930 124.930 122.800 2.130 RESID 194 (A): C 175.707 175.707 176.895 -1.188 RESID 194 (A): CA 51.299 51.299 52.077 -0.777 RESID 194 (A): CB 17.885 17.885 19.539 -1.654 RESID 194 (A): H 7.170 7.170 7.453 -0.283 RESID 195 (N): N 119.594 119.594 119.704 -0.110 RESID 195 (N): C 172.979 172.979 175.289 -2.310 RESID 195 (N): CA 50.967 50.967 51.977 -1.010 RESID 195 (N): CB 34.808 34.808 37.296 -2.488 RESID 195 (N): H 8.983 8.983 8.476 0.507 RESID 196 (P): C 178.957 178.957 178.122 0.835 RESID 196 (P): CA 66.313 66.313 66.233 0.081 RESID 196 (P): CB 31.188 31.188 31.769 -0.581 RESID 197 (D): N 115.874 115.874 117.356 -1.482 RESID 197 (D): C 179.114 179.114 178.548 0.566 RESID 197 (D): CA 56.882 56.882 56.573 0.309 RESID 197 (D): CB 40.320 40.320 40.373 -0.053 RESID 197 (D): H 7.625 7.625 8.623 -0.998 RESID 198 (C): N 116.924 116.924 119.822 -2.898 RESID 198 (C): C 176.465 176.465 176.109 0.356 RESID 198 (C): CA 63.169 63.169 61.590 1.579 RESID 198 (C): CB 27.167 27.167 28.165 -0.998 RESID 198 (C): H 8.464 8.464 9.197 -0.733 RESID 199 (K): N 122.133 122.133 120.862 1.271 RESID 199 (K): C 178.115 178.115 178.514 -0.399 RESID 199 (K): CA 60.964 60.964 60.022 0.942 RESID 199 (K): CB 31.361 31.361 32.242 -0.881 RESID 199 (K): H 9.412 9.412 8.484 0.928 RESID 200 (T): N 113.262 113.262 114.961 -1.699 RESID 200 (T): C 176.415 176.415 176.576 -0.161 RESID 200 (T): CA 66.219 66.219 66.351 -0.132 RESID 200 (T): CB 68.297 68.297 68.555 -0.258 RESID 200 (T): H 7.494 7.494 7.568 -0.074 RESID 201 (I): N 122.732 122.732 120.789 1.943 RESID 201 (I): C 178.415 178.415 178.251 0.164 RESID 201 (I): CA 63.967 63.967 64.157 -0.190 RESID 201 (I): CB 37.242 37.242 37.841 -0.599 RESID 201 (I): H 6.728 6.728 7.094 -0.366 RESID 202 (L): N 119.251 119.251 120.387 -1.136 RESID 202 (L): C 180.658 180.658 178.943 1.715 RESID 202 (L): CA 57.064 57.064 57.703 -0.639 RESID 202 (L): CB 40.987 40.987 41.426 -0.439 RESID 202 (L): H 8.385 8.385 8.463 -0.078 RESID 203 (K): N 119.240 119.240 118.560 0.680 RESID 203 (K): C 178.347 178.347 177.092 1.255 RESID 203 (K): CA 58.297 58.297 57.944 0.353 RESID 203 (K): CB 30.704 30.704 32.540 -1.836 RESID 203 (K): H 8.395 8.395 8.460 -0.065 RESID 204 (A): N 120.584 120.584 121.074 -0.490 RESID 204 (A): C 178.811 178.811 177.588 1.223 RESID 204 (A): CA 52.939 52.939 51.771 1.168 RESID 204 (A): CB 17.462 17.462 19.313 -1.851 RESID 204 (A): H 7.115 7.115 7.419 -0.304 RESID 205 (L): N 118.684 118.684 120.264 -1.580 RESID 205 (L): C 178.468 178.468 177.482 0.986 RESID 205 (L): CA 55.890 55.890 54.112 1.778 RESID 205 (L): CB 41.404 41.404 42.799 -1.395 RESID 205 (L): H 7.352 7.352 7.184 0.168 RESID 206 (G): N 104.984 104.984 107.550 -2.566 RESID 206 (G): C 171.732 171.732 174.625 -2.893 RESID 206 (G): CA 43.912 43.912 44.377 -0.465 RESID 206 (G): H 7.381 7.381 8.371 -0.990 RESID 207 (P): C 178.227 178.227 177.654 0.573 RESID 207 (P): CA 63.017 63.017 63.806 -0.789 RESID 207 (P): CB 30.945 30.945 32.032 -1.087 RESID 208 (G): N 110.320 110.320 106.508 3.812 RESID 208 (G): C 174.622 174.622 173.514 1.108 RESID 208 (G): CA 44.911 44.911 44.417 0.494 RESID 208 (G): H 8.686 8.686 8.289 0.397 RESID 209 (A): N 123.707 123.707 125.382 -1.675 RESID 209 (A): C 177.737 177.737 177.361 0.376 RESID 209 (A): CA 52.003 52.003 52.025 -0.022 RESID 209 (A): CB 18.744 18.744 19.469 -0.725 RESID 209 (A): H 7.150 7.150 7.854 -0.704 RESID 210 (T): N 113.619 113.619 114.313 -0.694 RESID 210 (T): C 175.876 175.876 175.916 -0.040 RESID 210 (T): CA 60.024 60.024 61.617 -1.593 RESID 210 (T): CB 70.901 70.901 70.132 0.769 RESID 210 (T): H 8.527 8.527 8.114 0.413 RESID 211 (L): N 122.955 122.955 123.809 -0.854 RESID 211 (L): C 179.156 179.156 179.037 0.119 RESID 211 (L): CA 57.708 57.708 58.839 -1.131 RESID 211 (L): CB 40.105 40.105 41.626 -1.521 RESID 211 (L): H 8.744 8.744 8.612 0.132 RESID 212 (E): N 117.895 117.895 119.249 -1.354 RESID 212 (E): C 179.562 179.562 178.818 0.744 RESID 212 (E): CA 59.890 59.890 59.744 0.146 RESID 212 (E): CB 28.175 28.175 29.263 -1.088 RESID 212 (E): H 8.475 8.475 8.813 -0.338 RESID 213 (E): N 120.952 120.952 119.277 1.675 RESID 213 (E): C 180.145 180.145 179.118 1.027 RESID 213 (E): CA 58.972 58.972 59.292 -0.320 RESID 213 (E): CB 28.702 28.702 29.605 -0.903 RESID 213 (E): H 7.697 7.697 7.578 0.119 RESID 214 (M): N 120.336 120.336 119.094 1.242 RESID 214 (M): C 177.479 177.479 178.399 -0.920 RESID 214 (M): CA 59.799 59.799 59.776 0.023 RESID 214 (M): CB 32.189 32.189 32.676 -0.487 RESID 214 (M): H 8.425 8.425 8.424 0.001 RESID 215 (M): N 117.288 117.288 119.273 -1.985 RESID 215 (M): C 179.727 179.727 178.137 1.590 RESID 215 (M): CA 58.940 58.940 58.787 0.153 RESID 215 (M): CB 31.779 31.779 32.076 -0.297 RESID 215 (M): H 8.724 8.724 8.420 0.304 RESID 216 (T): N 117.071 117.071 115.890 1.181 RESID 216 (T): C 176.723 176.723 177.154 -0.431 RESID 216 (T): CA 66.075 66.075 66.495 -0.420 RESID 216 (T): CB 68.086 68.086 68.529 -0.443 RESID 216 (T): H 8.249 8.249 7.982 0.267 RESID 217 (A): N 123.326 123.326 124.415 -1.089 RESID 217 (A): C 179.598 179.598 178.625 0.973 RESID 217 (A): CA 54.428 54.428 54.548 -0.120 RESID 217 (A): CB 18.026 18.026 18.421 -0.395 RESID 217 (A): H 7.888 7.888 8.153 -0.265 RESID 218 (C): N 111.345 111.345 116.310 -4.965 RESID 218 (C): C 175.569 175.569 174.210 1.359 RESID 218 (C): CA 59.945 59.945 58.049 1.896 RESID 218 (C): CB 27.627 27.627 27.288 0.339 RESID 218 (C): H 7.323 7.323 7.676 -0.353 RESID 219 (Q): N 122.489 122.489 121.676 0.813 RESID 219 (Q): C 176.515 176.515 176.484 0.031 RESID 219 (Q): CA 57.867 57.867 57.071 0.796 RESID 219 (Q): CB 27.685 27.685 28.167 -0.482 RESID 219 (Q): H 7.449 7.449 7.404 0.045 RESID 220 (G): N 109.961 109.961 113.574 -3.613 RESID 220 (G): C 174.537 174.537 174.000 0.537 RESID 220 (G): CA 44.908 44.908 45.325 -0.417 RESID 220 (G): H 8.537 8.537 8.720 -0.183 N HA C CA CB H RESID 3 (V): -0.319 ----- -0.363 -1.596 -2.080 -0.161 RESID 4 (Q): 1.286 ----- 1.303 0.422 -0.121 -0.163 RESID 5 (N): 3.453 ----- -0.045 -2.385 -1.030 -0.065 RESID 6 (L): -3.528 ----- 0.339 -0.079 -0.161 -0.550 RESID 7 (Q): -0.524 ----- -0.192 0.149 -0.919 -0.587 RESID 8 (G): 2.013 ----- 0.124 -0.138 ----- 0.460 RESID 9 (Q): 1.217 ----- -0.407 -1.208 -0.501 -0.165 RESID 10 (M): -1.362 ----- -0.312 -0.770 -0.913 -0.223 RESID 11 (V): -3.011 ----- -0.524 -0.723 -1.380 0.055 RESID 12 (H): -0.800 ----- ----- 0.990 0.850 0.131 RESID 13 (Q): -0.427 ----- -0.598 -0.421 0.596 0.099 RESID 14 (A): -1.452 ----- 0.333 -0.633 -1.696 -0.200 RESID 15 (I): -0.880 ----- -1.332 0.080 -1.552 -0.134 RESID 16 (S): -0.263 ----- 0.185 -0.732 0.122 -0.033 RESID 17 (P): ----- ----- 0.621 -0.254 -0.659 ----- RESID 18 (R): -0.229 ----- 0.534 0.044 -0.481 -0.727 RESID 19 (T): 1.326 ----- -0.881 -0.881 -0.850 -0.148 RESID 20 (L): -1.150 ----- -0.752 -0.484 -1.292 -0.668 RESID 21 (N): -1.301 ----- 0.006 -0.455 -0.651 0.226 RESID 22 (A): -0.993 ----- ----- -0.723 -0.727 -0.271 RESID 23 (W): ----- ----- -2.245 -2.046 ----- ----- RESID 24 (V): -1.092 ----- 0.755 0.333 -0.887 -0.015 RESID 25 (K): -2.752 ----- 0.112 -1.236 -1.501 0.093 RESID 26 (V): ----- ----- -0.531 -1.348 ----- ----- RESID 27 (V): 1.459 ----- 1.544 -1.080 ----- -0.062 RESID 28 (E): 1.272 ----- -0.639 -0.700 -0.473 0.635 RESID 29 (E): -2.084 ----- -0.283 0.042 -0.501 -0.027 RESID 30 (K): -3.583 ----- 1.020 0.916 1.515 0.037 RESID 31 (A): 0.173 ----- -2.768 -1.810 -1.956 0.487 RESID 32 (F): -3.681 ----- 0.114 1.544 -1.542 -1.041 RESID 33 (S): -3.693 ----- -1.188 -1.075 -0.818 -0.483 RESID 34 (P): ----- ----- 0.103 0.443 -0.965 ----- RESID 35 (E): -0.930 ----- -1.194 -0.632 -0.088 -0.202 RESID 36 (V): -2.591 ----- -0.311 -1.194 -1.089 0.258 RESID 37 (I): -1.061 ----- 0.457 0.105 -1.479 -0.151 RESID 38 (P): ----- ----- 1.347 -1.086 -1.760 ----- RESID 39 (M): -0.832 ----- -1.116 0.055 -0.712 -0.600 RESID 40 (F): -0.137 ----- 1.276 0.126 -1.264 -0.222 RESID 41 (S): -0.065 ----- -0.969 0.769 ----- 0.295 RESID 42 (A): -2.191 ----- 0.199 -0.558 -1.145 0.119 RESID 43 (L): ----- ----- -1.719 -1.360 ----- ----- RESID 44 (S): -2.826 ----- 1.402 -1.042 -0.021 -0.424 RESID 45 (E): 3.372 ----- 1.214 0.048 -1.327 0.052 RESID 46 (G): 4.226 ----- 0.318 0.392 ----- 0.850 RESID 47 (A): -4.496 ----- 1.247 0.524 -0.086 -0.080 RESID 48 (T): -6.966 ----- 0.044 -0.926 0.564 0.359 RESID 49 (P): ----- ----- -1.502 0.407 -1.930 ----- RESID 50 (Q): -1.020 ----- 1.172 0.658 0.089 0.091 RESID 51 (D): 0.242 ----- -0.838 -0.293 0.038 0.183 RESID 52 (L): 0.351 ----- 0.193 -0.503 -2.522 -0.315 RESID 53 (N): 0.891 ----- 0.742 -0.568 -2.157 0.197 RESID 54 (T): 2.191 ----- 0.197 -0.010 -1.008 0.296 RESID 55 (M): 0.495 ----- 0.571 2.132 0.233 -0.059 RESID 56 (L): 1.437 ----- -0.535 0.436 -1.205 0.484 RESID 57 (N): -1.892 ----- -0.861 -1.439 -0.970 -0.244 RESID 58 (T): -4.424 ----- -0.615 -2.325 -0.265 -0.282 RESID 59 (V): 5.073 ----- -0.343 2.272 -1.162 -0.224 RESID 60 (G): 2.622 ----- -0.807 -2.341 ----- 0.659 RESID 61 (G): 1.072 ----- -1.366 -0.946 ----- -0.048 RESID 62 (H): -2.854 ----- ----- -0.362 0.620 0.601 RESID 63 (Q): -4.076 ----- 1.111 0.409 -1.356 0.403 RESID 64 (A): 0.276 ----- 1.820 -0.110 -1.062 0.177 RESID 65 (A): 1.551 ----- 0.048 -0.617 -1.012 0.018 RESID 66 (M): -2.875 ----- 1.116 -1.784 -2.214 -0.201 RESID 67 (Q): 0.931 ----- -0.058 -0.320 -1.300 -0.032 RESID 68 (M): 1.103 ----- 0.928 0.634 -0.138 -0.151 RESID 69 (L): 2.024 ----- 0.114 -0.147 -0.871 -0.179 RESID 70 (K): -0.608 ----- 0.365 -0.999 -1.400 -0.014 RESID 71 (E): 0.735 ----- 0.406 -0.400 -0.984 0.292 RESID 72 (T): 0.387 ----- -0.733 -0.082 -0.525 0.063 RESID 73 (I): 0.434 ----- -0.702 -0.015 -0.922 -0.249 RESID 74 (N): -0.695 ----- 1.341 -0.894 -1.364 -0.349 RESID 75 (E): 1.997 ----- 0.802 -0.735 -1.179 0.024 RESID 76 (E): 1.828 ----- 0.848 -0.569 -2.194 -0.002 RESID 77 (A): 2.993 ----- -0.703 -0.450 -1.327 0.311 RESID 78 (A): -0.810 ----- 2.113 -0.829 -1.425 -0.246 RESID 79 (E): 1.724 ----- 0.090 -0.732 -1.683 0.111 RESID 80 (W): -0.797 ----- 1.417 0.439 -0.965 -0.378 RESID 81 (D): 1.157 ----- 0.365 0.260 -1.557 -0.040 RESID 82 (R): 1.674 ----- -0.128 0.892 -0.227 0.390 RESID 83 (L): -0.893 ----- -1.111 -1.289 -0.948 -0.284 RESID 84 (H): 1.778 ----- ----- -0.067 -2.786 -0.211 RESID 85 (P): ----- ----- 0.521 -0.092 -1.362 ----- RESID 86 (V): -1.644 ----- 0.618 -1.039 -0.474 -0.219 RESID 87 (H): -2.403 ----- ----- 0.160 -1.928 -0.008 RESID 88 (A): -1.558 ----- -0.564 -0.515 -1.028 -0.373 RESID 89 (G): 0.569 ----- -1.485 -0.256 ----- -0.220 RESID 90 (P): ----- ----- 0.895 -0.231 -1.175 ----- RESID 91 (I): 5.704 ----- 0.041 -0.170 -1.319 0.266 RESID 92 (A): 1.234 ----- -2.321 -0.506 -1.267 -0.040 RESID 93 (P): ----- ----- 0.953 -1.014 -1.231 ----- RESID 94 (G): 7.955 ----- 0.571 0.071 ----- 0.400 RESID 95 (Q): 1.418 ----- 0.375 -0.527 -2.189 -0.097 RESID 96 (M): 0.744 ----- 0.744 0.928 -1.413 0.089 RESID 97 (R): -2.555 ----- -0.829 -1.742 -2.482 0.113 RESID 98 (E): -1.635 ----- -0.100 0.010 -0.652 -0.151 RESID 99 (P): ----- ----- 0.543 0.117 ----- ----- RESID 100 (R): 1.678 ----- -0.012 -1.110 -1.599 1.096 RESID 101 (G): 8.145 ----- 0.048 0.566 ----- 2.435 RESID 102 (S): -0.432 ----- 1.116 -0.502 -1.046 0.774 RESID 103 (D): -0.488 ----- 1.722 -0.588 0.255 -0.064 RESID 104 (I): 7.014 ----- -3.854 1.212 -1.763 -0.129 RESID 105 (A): -5.811 ----- 0.155 -1.516 -1.686 -0.720 RESID 106 (G): -3.177 ----- -1.677 -1.179 ----- -0.518 RESID 107 (T): -1.886 ----- 1.155 -1.713 -0.731 0.314 RESID 108 (T): -5.618 ----- -0.895 -0.911 -1.067 -0.583 RESID 109 (S): -4.530 ----- 0.447 -3.244 0.274 -0.688 RESID 110 (T): -2.123 ----- 0.345 -1.211 0.736 0.419 RESID 111 (L): -0.604 ----- -0.198 -1.061 -1.324 0.195 RESID 112 (Q): -1.023 ----- 1.180 -0.491 -0.993 -0.735 RESID 113 (E): 1.214 ----- -1.324 -0.728 -0.866 -0.072 RESID 114 (Q): -1.209 ----- -0.432 0.096 -2.036 -0.247 RESID 115 (I): -1.621 ----- 1.398 0.145 -0.366 -0.099 RESID 116 (G): 3.104 ----- 0.479 -0.068 ----- -0.022 RESID 117 (W): 0.819 ----- 0.720 2.861 -2.631 0.384 RESID 118 (M): -1.513 ----- 0.086 1.360 1.402 0.079 RESID 119 (T): -3.540 ----- -0.872 -0.803 0.377 0.032 RESID 120 (H): 1.156 ----- ----- 0.205 -3.098 -0.627 RESID 121 (N): 0.130 ----- -0.994 -1.723 0.078 -0.167 RESID 123 (P): ----- ----- 1.470 0.483 -0.502 ----- RESID 124 (I): 0.790 ----- 1.503 1.511 -0.813 -0.454 RESID 125 (P): ----- ----- -1.148 0.176 -1.729 ----- RESID 126 (V): -0.625 ----- -0.432 -0.336 -1.063 0.913 RESID 127 (G): -1.971 ----- -0.854 -0.488 ----- -0.989 RESID 128 (E): -0.500 ----- 0.628 -1.311 -1.006 -0.024 RESID 129 (I): 1.224 ----- -1.087 -0.152 -0.432 -0.007 RESID 130 (Y): -2.247 ----- 1.171 -4.132 -1.999 -0.462 RESID 131 (K): -2.460 ----- -1.197 0.266 -1.052 0.117 RESID 132 (R): -0.709 ----- 0.191 0.114 -1.337 -0.384 RESID 133 (W): 2.481 ----- -0.374 -0.872 0.088 0.212 RESID 134 (I): -0.264 ----- -0.236 1.386 0.271 0.395 RESID 135 (I): 1.509 ----- 0.266 0.015 -1.049 0.561 RESID 136 (L): 3.060 ----- 1.376 0.341 -0.983 -0.070 RESID 137 (G): 1.180 ----- -0.505 0.009 ----- 0.135 RESID 138 (L): 0.495 ----- 0.185 -0.210 -0.579 0.984 RESID 139 (N): 0.281 ----- 0.238 0.266 0.431 0.258 RESID 140 (K): -0.315 ----- -0.158 0.110 -0.777 -0.061 RESID 141 (I): 0.585 ----- 0.668 -0.423 -0.562 -0.021 RESID 142 (V): 0.907 ----- 2.116 -0.287 -0.688 0.318 RESID 143 (R): -0.440 ----- -0.656 -0.304 -1.038 -0.323 RESID 144 (M): 1.377 ----- ----- 0.407 -1.067 0.371 RESID 150 (I): ----- ----- -0.828 -7.407 ----- ----- RESID 151 (L): -0.110 ----- 1.709 0.480 -1.927 0.284 RESID 152 (D): -0.393 ----- ----- 1.125 -3.952 0.471 RESID 154 (R): ----- ----- 0.055 -0.168 -0.534 ----- RESID 155 (Q): 3.128 ----- 1.648 -0.391 -3.163 -0.018 RESID 156 (G): 4.264 ----- -1.535 1.587 ----- 1.267 RESID 157 (P): ----- ----- 0.296 0.566 ----- ----- RESID 158 (K): 1.261 ----- -0.153 -0.958 -1.321 0.384 RESID 159 (E): 3.802 ----- -0.084 -0.235 1.660 -0.589 RESID 160 (P): ----- ----- 0.274 -0.216 -0.627 ----- RESID 161 (F): 2.662 ----- -0.328 0.186 -1.353 0.222 RESID 162 (R): -2.788 ----- -0.074 -0.133 -0.639 0.557 RESID 163 (D): 0.425 ----- 0.375 -0.040 -1.418 -0.818 RESID 164 (Y): 3.022 ----- -1.104 -2.111 -0.794 -0.133 RESID 165 (V): 1.302 ----- -0.059 -0.673 -0.530 0.235 RESID 166 (D): -1.002 ----- -0.055 -0.074 0.267 -0.318 RESID 167 (R): -0.510 ----- 0.447 0.324 -0.943 -0.143 RESID 168 (F): 2.835 ----- ----- 0.279 ----- 0.352 RESID 193 (N): ----- ----- 1.154 -0.354 -2.608 ----- RESID 194 (A): 2.130 ----- -1.188 -0.777 -1.654 -0.283 RESID 195 (N): -0.110 ----- -2.310 -1.010 -2.488 0.507 RESID 196 (P): ----- ----- 0.835 0.081 -0.581 ----- RESID 197 (D): -1.482 ----- 0.566 0.309 -0.053 -0.998 RESID 198 (C): -2.898 ----- 0.356 1.579 -0.998 -0.733 RESID 199 (K): 1.271 ----- -0.399 0.942 -0.881 0.928 RESID 200 (T): -1.699 ----- -0.161 -0.132 -0.258 -0.074 RESID 201 (I): 1.943 ----- 0.164 -0.190 -0.599 -0.366 RESID 202 (L): -1.136 ----- 1.715 -0.639 -0.439 -0.078 RESID 203 (K): 0.680 ----- 1.255 0.353 -1.836 -0.065 RESID 204 (A): -0.490 ----- 1.223 1.168 -1.851 -0.304 RESID 205 (L): -1.580 ----- 0.986 1.778 -1.395 0.168 RESID 206 (G): -2.566 ----- -2.893 -0.465 ----- -0.990 RESID 207 (P): ----- ----- 0.573 -0.789 -1.087 ----- RESID 208 (G): 3.812 ----- 1.108 0.494 ----- 0.397 RESID 209 (A): -1.675 ----- 0.376 -0.022 -0.725 -0.704 RESID 210 (T): -0.694 ----- -0.040 -1.593 0.769 0.413 RESID 211 (L): -0.854 ----- 0.119 -1.131 -1.521 0.132 RESID 212 (E): -1.354 ----- 0.744 0.146 -1.088 -0.338 RESID 213 (E): 1.675 ----- 1.027 -0.320 -0.903 0.119 RESID 214 (M): 1.242 ----- -0.920 0.023 -0.487 0.001 RESID 215 (M): -1.985 ----- 1.590 0.153 -0.297 0.304 RESID 216 (T): 1.181 ----- -0.431 -0.420 -0.443 0.267 RESID 217 (A): -1.089 ----- 0.973 -0.120 -0.395 -0.265 RESID 218 (C): -4.965 ----- 1.359 1.896 0.339 -0.353 RESID 219 (Q): 0.813 ----- 0.031 0.796 -0.482 0.045 RESID 220 (G): -3.613 ----- 0.537 -0.417 ----- -0.183 DATA CS_STAT_INFO N RMS: 2.430 ppm Count: 168 Average Difference: 0.061 +/- 2.437 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.000 ppm Count: 179 Average Difference: -0.071 +/- 1.000 ppm DATA CS_STAT_INFO CA RMS: 1.114 ppm Count: 188 Average Difference: 0.296 +/- 1.077 ppm DATA CS_STAT_INFO CB RMS: 1.318 ppm Count: 164 Average Difference: 0.955 +/- 0.911 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 168 Average Difference: -0.000 +/- 0.452 ppm ############################################################################ For conformer 51: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 117.168 4.629 RESID 2 (I): C 175.076 175.076 174.688 0.388 RESID 2 (I): CA 60.065 60.065 59.840 0.225 RESID 2 (I): CB 36.922 36.922 41.178 -4.256 RESID 2 (I): H 8.833 8.833 8.065 0.768 RESID 3 (V): N 123.386 123.386 123.524 -0.138 RESID 3 (V): C 173.600 173.600 174.625 -1.025 RESID 3 (V): CA 58.889 58.889 60.263 -1.373 RESID 3 (V): CB 34.329 34.329 36.659 -2.330 RESID 3 (V): H 8.866 8.866 9.071 -0.205 RESID 4 (Q): N 122.509 122.509 121.544 0.965 RESID 4 (Q): C 176.878 176.878 175.772 1.106 RESID 4 (Q): CA 54.598 54.598 54.383 0.215 RESID 4 (Q): CB 29.830 29.830 29.892 -0.062 RESID 4 (Q): H 8.295 8.295 8.441 -0.146 RESID 5 (N): N 124.919 124.919 122.030 2.889 RESID 5 (N): C 177.265 177.265 177.735 -0.470 RESID 5 (N): CA 50.735 50.735 53.346 -2.611 RESID 5 (N): CB 38.044 38.044 39.671 -1.627 RESID 5 (N): H 8.826 8.826 8.760 0.066 RESID 6 (L): N 119.054 119.054 124.040 -4.986 RESID 6 (L): C 178.117 178.117 177.681 0.436 RESID 6 (L): CA 57.091 57.091 56.958 0.133 RESID 6 (L): CB 40.486 40.486 40.832 -0.346 RESID 6 (L): H 8.122 8.122 8.635 -0.513 RESID 7 (Q): N 116.418 116.418 117.491 -1.073 RESID 7 (Q): C 176.219 176.219 176.495 -0.276 RESID 7 (Q): CA 55.744 55.744 55.769 -0.025 RESID 7 (Q): CB 27.704 27.704 28.849 -1.145 RESID 7 (Q): H 7.508 7.508 7.993 -0.485 RESID 8 (G): N 108.195 108.195 107.487 0.708 RESID 8 (G): C 174.173 174.173 173.978 0.195 RESID 8 (G): CA 44.989 44.989 45.199 -0.210 RESID 8 (G): H 8.030 8.030 7.700 0.330 RESID 9 (Q): N 120.479 120.479 119.489 0.990 RESID 9 (Q): C 175.131 175.131 175.988 -0.857 RESID 9 (Q): CA 53.889 53.889 55.263 -1.374 RESID 9 (Q): CB 28.735 28.735 29.131 -0.396 RESID 9 (Q): H 7.856 7.856 8.023 -0.167 RESID 10 (M): N 121.290 121.290 122.230 -0.940 RESID 10 (M): C 175.928 175.928 175.965 -0.037 RESID 10 (M): CA 53.759 53.759 53.794 -0.035 RESID 10 (M): CB 30.347 30.347 30.898 -0.551 RESID 10 (M): H 8.403 8.403 8.438 -0.035 RESID 11 (V): N 120.364 120.364 117.867 2.497 RESID 11 (V): C 174.208 174.208 174.531 -0.323 RESID 11 (V): CA 59.235 59.235 59.013 0.222 RESID 11 (V): CB 34.606 34.606 34.714 -0.108 RESID 11 (V): H 9.036 9.036 9.018 0.018 RESID 12 (H): N 121.877 121.877 118.439 3.438 RESID 12 (H): CA 56.827 56.827 53.723 3.104 RESID 12 (H): CB 31.713 31.713 30.269 1.444 RESID 12 (H): H 8.642 8.642 7.702 0.940 RESID 13 (Q): N 126.102 126.102 124.369 1.733 RESID 13 (Q): C 173.703 173.703 174.690 -0.987 RESID 13 (Q): CA 53.626 53.626 54.514 -0.888 RESID 13 (Q): CB 31.524 31.524 30.349 1.175 RESID 13 (Q): H 7.905 7.905 8.167 -0.262 RESID 14 (A): N 125.798 125.798 126.445 -0.647 RESID 14 (A): C 178.115 178.115 177.851 0.264 RESID 14 (A): CA 51.739 51.739 52.171 -0.432 RESID 14 (A): CB 18.009 18.009 19.580 -1.571 RESID 14 (A): H 8.248 8.248 8.368 -0.120 RESID 15 (I): N 121.853 121.853 122.404 -0.551 RESID 15 (I): C 174.670 174.670 176.835 -2.165 RESID 15 (I): CA 61.604 61.604 61.056 0.548 RESID 15 (I): CB 37.613 37.613 37.269 0.344 RESID 15 (I): H 8.207 8.207 8.492 -0.285 RESID 16 (S): N 123.681 123.681 122.384 1.297 RESID 16 (S): C 174.298 174.298 174.266 0.032 RESID 16 (S): CA 55.823 55.823 56.880 -1.057 RESID 16 (S): CB 63.057 63.057 64.194 -1.137 RESID 16 (S): H 8.391 8.391 8.458 -0.067 RESID 17 (P): C 178.827 178.827 177.786 1.041 RESID 17 (P): CA 65.038 65.038 65.186 -0.147 RESID 17 (P): CB 31.142 31.142 31.746 -0.604 RESID 18 (R): N 116.467 116.467 116.444 0.023 RESID 18 (R): C 179.351 179.351 177.968 1.383 RESID 18 (R): CA 58.853 58.853 59.753 -0.900 RESID 18 (R): CB 28.926 28.926 28.975 -0.049 RESID 18 (R): H 7.914 7.914 7.667 0.247 RESID 19 (T): N 119.838 119.838 118.291 1.547 RESID 19 (T): C 175.796 175.796 176.454 -0.658 RESID 19 (T): CA 65.919 65.919 66.829 -0.910 RESID 19 (T): CB 67.762 67.762 68.346 -0.584 RESID 19 (T): H 7.620 7.620 7.301 0.319 RESID 20 (L): N 121.383 121.383 122.384 -1.001 RESID 20 (L): C 178.591 178.591 178.267 0.324 RESID 20 (L): CA 57.802 57.802 58.792 -0.990 RESID 20 (L): CB 40.426 40.426 42.054 -1.628 RESID 20 (L): H 7.963 7.963 8.479 -0.516 RESID 21 (N): N 116.284 116.284 117.706 -1.422 RESID 21 (N): C 177.526 177.526 177.492 0.034 RESID 21 (N): CA 55.679 55.679 56.261 -0.583 RESID 21 (N): CB 37.657 37.657 38.150 -0.493 RESID 21 (N): H 8.518 8.518 8.381 0.137 RESID 22 (A): N 122.464 122.464 123.383 -0.919 RESID 22 (A): CA 54.486 54.486 55.020 -0.534 RESID 22 (A): CB 17.409 17.409 18.063 -0.654 RESID 22 (A): H 7.686 7.686 8.008 -0.322 RESID 23 (W): C 175.906 175.906 178.019 -2.113 RESID 23 (W): CA 58.118 58.118 60.169 -2.051 RESID 24 (V): N 118.364 118.364 114.378 3.986 RESID 24 (V): C 178.306 178.306 177.588 0.718 RESID 24 (V): CA 66.121 66.121 65.386 0.735 RESID 24 (V): CB 30.675 30.675 31.247 -0.572 RESID 24 (V): H 8.211 8.211 8.117 0.094 RESID 25 (K): N 118.058 118.058 121.352 -3.294 RESID 25 (K): C 178.704 178.704 178.620 0.084 RESID 25 (K): CA 58.386 58.386 59.603 -1.217 RESID 25 (K): CB 30.792 30.792 32.480 -1.688 RESID 25 (K): H 7.664 7.664 7.467 0.197 RESID 26 (V): C 177.469 177.469 177.851 -0.382 RESID 26 (V): CA 65.601 65.601 66.779 -1.178 RESID 27 (V): N 120.450 120.450 118.758 1.692 RESID 27 (V): C 179.017 179.017 177.756 1.261 RESID 27 (V): CA 65.332 65.332 65.939 -0.607 RESID 27 (V): H 7.267 7.267 7.373 -0.106 RESID 28 (E): N 120.013 120.013 119.042 0.971 RESID 28 (E): C 178.548 178.548 179.269 -0.721 RESID 28 (E): CA 58.829 58.829 59.307 -0.478 RESID 28 (E): CB 28.996 28.996 29.456 -0.460 RESID 28 (E): H 8.152 8.152 7.604 0.548 RESID 29 (E): N 116.341 116.341 118.326 -1.985 RESID 29 (E): C 178.425 178.425 178.753 -0.328 RESID 29 (E): CA 58.074 58.074 58.057 0.017 RESID 29 (E): CB 29.963 29.963 30.453 -0.490 RESID 29 (E): H 8.016 8.016 8.039 -0.023 RESID 30 (K): N 115.917 115.917 119.614 -3.697 RESID 30 (K): C 176.723 176.723 175.685 1.038 RESID 30 (K): CA 54.979 54.979 54.148 0.831 RESID 30 (K): CB 31.428 31.428 30.023 1.405 RESID 30 (K): H 8.305 8.305 8.274 0.031 RESID 31 (A): N 123.568 123.568 123.311 0.257 RESID 31 (A): C 174.002 174.002 176.714 -2.712 RESID 31 (A): CA 52.659 52.659 54.433 -1.774 RESID 31 (A): CB 16.561 16.561 18.466 -1.905 RESID 31 (A): H 7.776 7.776 7.273 0.503 RESID 32 (F): N 113.734 113.734 116.918 -3.184 RESID 32 (F): C 174.655 174.655 174.704 -0.049 RESID 32 (F): CA 57.609 57.609 55.882 1.727 RESID 32 (F): CB 36.684 36.684 38.223 -1.539 RESID 32 (F): H 7.165 7.165 8.157 -0.992 RESID 33 (S): N 114.771 114.771 118.770 -3.999 RESID 33 (S): C 173.330 173.330 174.431 -1.101 RESID 33 (S): CA 56.575 56.575 57.920 -1.345 RESID 33 (S): CB 62.710 62.710 62.937 -0.227 RESID 33 (S): H 7.103 7.103 7.504 -0.401 RESID 34 (P): C 178.587 178.587 178.376 0.211 RESID 34 (P): CA 65.758 65.758 65.476 0.282 RESID 34 (P): CB 30.853 30.853 31.847 -0.994 RESID 35 (E): N 116.146 116.146 116.522 -0.376 RESID 35 (E): C 177.344 177.344 178.551 -1.207 RESID 35 (E): CA 58.325 58.325 59.219 -0.894 RESID 35 (E): CB 28.896 28.896 28.611 0.285 RESID 35 (E): H 8.524 8.524 8.834 -0.310 RESID 36 (V): N 117.234 117.234 119.878 -2.644 RESID 36 (V): C 176.812 176.812 177.311 -0.499 RESID 36 (V): CA 64.662 64.662 65.781 -1.119 RESID 36 (V): CB 30.815 30.815 31.858 -1.043 RESID 36 (V): H 8.182 8.182 7.933 0.249 RESID 37 (I): N 119.576 119.576 120.620 -1.044 RESID 37 (I): C 175.364 175.364 174.894 0.470 RESID 37 (I): CA 67.294 67.294 67.175 0.119 RESID 37 (I): CB 34.073 34.073 35.543 -1.470 RESID 37 (I): H 7.438 7.438 7.587 -0.149 RESID 38 (P): C 180.208 180.208 179.072 1.136 RESID 38 (P): CA 64.949 64.949 65.996 -1.047 RESID 38 (P): CB 29.647 29.647 31.625 -1.978 RESID 39 (M): N 116.366 116.366 117.177 -0.811 RESID 39 (M): C 177.328 177.328 178.233 -0.905 RESID 39 (M): CA 57.774 57.774 58.527 -0.753 RESID 39 (M): CB 31.107 31.107 32.134 -1.027 RESID 39 (M): H 7.018 7.018 7.561 -0.543 RESID 40 (F): N 120.980 120.980 120.722 0.258 RESID 40 (F): C 178.739 178.739 177.103 1.636 RESID 40 (F): CA 61.458 61.458 61.590 -0.132 RESID 40 (F): CB 37.615 37.615 39.014 -1.399 RESID 40 (F): H 8.748 8.748 8.846 -0.098 RESID 41 (S): N 114.837 114.837 115.174 -0.337 RESID 41 (S): C 175.784 175.784 176.636 -0.852 RESID 41 (S): CA 61.979 61.979 61.375 0.604 RESID 41 (S): H 8.327 8.327 8.155 0.172 RESID 42 (A): N 122.409 122.409 125.359 -2.950 RESID 42 (A): C 180.423 180.423 180.233 0.190 RESID 42 (A): CA 54.191 54.191 54.579 -0.388 RESID 42 (A): CB 17.418 17.418 18.662 -1.244 RESID 42 (A): H 7.703 7.703 7.574 0.129 RESID 43 (L): C 176.663 176.663 178.545 -1.882 RESID 43 (L): CA 55.701 55.701 56.992 -1.291 RESID 44 (S): N 109.630 109.630 112.676 -3.046 RESID 44 (S): C 174.789 174.789 173.509 1.280 RESID 44 (S): CA 57.060 57.060 57.681 -0.621 RESID 44 (S): CB 62.801 62.801 62.650 0.151 RESID 44 (S): H 7.083 7.083 7.571 -0.488 RESID 45 (E): N 125.573 125.573 122.165 3.408 RESID 45 (E): C 178.209 178.209 177.466 0.743 RESID 45 (E): CA 57.828 57.828 57.418 0.410 RESID 45 (E): CB 28.286 28.286 29.221 -0.935 RESID 45 (E): H 7.005 7.005 7.213 -0.208 RESID 46 (G): N 115.883 115.883 110.913 4.970 RESID 46 (G): C 174.335 174.335 173.932 0.403 RESID 46 (G): CA 45.438 45.438 45.199 0.239 RESID 46 (G): H 9.218 9.218 8.619 0.599 RESID 47 (A): N 120.289 120.289 124.677 -4.388 RESID 47 (A): C 178.457 178.457 177.046 1.411 RESID 47 (A): CA 52.699 52.699 52.065 0.634 RESID 47 (A): CB 19.300 19.300 19.520 -0.220 RESID 47 (A): H 7.425 7.425 7.455 -0.030 RESID 48 (T): N 109.456 109.456 115.852 -6.396 RESID 48 (T): C 174.625 174.625 174.580 0.045 RESID 48 (T): CA 59.497 59.497 60.188 -0.691 RESID 48 (T): CB 68.913 68.913 68.377 0.536 RESID 48 (T): H 8.714 8.714 8.069 0.645 RESID 49 (P): C 176.943 176.943 178.443 -1.500 RESID 49 (P): CA 66.751 66.751 66.244 0.507 RESID 49 (P): CB 29.736 29.736 31.633 -1.897 RESID 50 (Q): N 116.430 116.430 117.364 -0.934 RESID 50 (Q): C 178.919 178.919 178.280 0.639 RESID 50 (Q): CA 59.693 59.693 58.995 0.698 RESID 50 (Q): CB 28.084 28.084 28.297 -0.213 RESID 50 (Q): H 8.343 8.343 7.945 0.398 RESID 51 (D): N 120.777 120.777 120.739 0.038 RESID 51 (D): C 178.224 178.224 178.874 -0.650 RESID 51 (D): CA 57.243 57.243 57.230 0.013 RESID 51 (D): CB 40.659 40.659 40.501 0.158 RESID 51 (D): H 7.911 7.911 7.632 0.279 RESID 52 (L): N 120.348 120.348 119.662 0.686 RESID 52 (L): C 178.982 178.982 179.129 -0.147 RESID 52 (L): CA 57.719 57.719 58.314 -0.595 RESID 52 (L): CB 39.370 39.370 41.816 -2.446 RESID 52 (L): H 8.047 8.047 8.263 -0.216 RESID 53 (N): N 118.184 118.184 117.411 0.773 RESID 53 (N): C 178.149 178.149 177.667 0.482 RESID 53 (N): CA 56.040 56.040 56.664 -0.624 RESID 53 (N): CB 36.716 36.716 38.561 -1.845 RESID 53 (N): H 8.598 8.598 8.364 0.234 RESID 54 (T): N 120.221 120.221 118.353 1.868 RESID 54 (T): C 177.093 177.093 176.495 0.598 RESID 54 (T): CA 66.747 66.747 66.750 -0.003 RESID 54 (T): CB 67.605 67.605 68.718 -1.113 RESID 54 (T): H 8.376 8.376 8.004 0.372 RESID 55 (M): N 120.351 120.351 120.033 0.318 RESID 55 (M): C 179.471 179.471 179.395 0.076 RESID 55 (M): CA 59.922 59.922 58.119 1.803 RESID 55 (M): CB 32.091 32.091 31.938 0.153 RESID 55 (M): H 7.899 7.899 7.989 -0.090 RESID 56 (L): N 121.056 121.056 119.928 1.128 RESID 56 (L): C 178.977 178.977 179.567 -0.590 RESID 56 (L): CA 57.792 57.792 57.502 0.290 RESID 56 (L): CB 40.223 40.223 41.457 -1.234 RESID 56 (L): H 8.531 8.531 8.041 0.490 RESID 57 (N): N 116.462 116.462 117.892 -1.430 RESID 57 (N): C 177.102 177.102 177.821 -0.719 RESID 57 (N): CA 54.773 54.773 55.947 -1.174 RESID 57 (N): CB 37.592 37.592 38.543 -0.951 RESID 57 (N): H 8.376 8.376 8.609 -0.233 RESID 58 (T): N 111.759 111.759 114.927 -3.168 RESID 58 (T): C 174.958 174.958 175.653 -0.695 RESID 58 (T): CA 63.640 63.640 65.058 -1.418 RESID 58 (T): CB 69.069 69.069 69.327 -0.258 RESID 58 (T): H 7.485 7.485 7.760 -0.275 RESID 59 (V): N 120.111 120.111 116.272 3.839 RESID 59 (V): C 175.994 175.994 176.257 -0.263 RESID 59 (V): CA 62.564 62.564 59.695 2.869 RESID 59 (V): CB 30.523 30.523 30.796 -0.272 RESID 59 (V): H 7.304 7.304 7.574 -0.270 RESID 60 (G): N 113.268 113.268 111.078 2.190 RESID 60 (G): C 174.472 174.472 175.217 -0.745 RESID 60 (G): CA 44.892 44.892 47.165 -2.273 RESID 60 (G): H 8.192 8.192 7.461 0.731 RESID 61 (G): N 108.982 108.982 107.849 1.133 RESID 61 (G): C 173.931 173.931 175.296 -1.365 RESID 61 (G): CA 44.891 44.891 45.859 -0.968 RESID 61 (G): H 8.208 8.208 8.243 -0.035 RESID 62 (H): N 119.366 119.366 122.231 -2.865 RESID 62 (H): CA 55.375 55.375 55.711 -0.336 RESID 62 (H): CB 28.338 28.338 27.811 0.527 RESID 62 (H): H 8.250 8.250 7.625 0.625 RESID 63 (Q): N 120.109 120.109 124.321 -4.212 RESID 63 (Q): C 178.616 178.616 177.511 1.105 RESID 63 (Q): CA 60.120 60.120 59.901 0.219 RESID 63 (Q): CB 27.520 27.520 28.813 -1.293 RESID 63 (Q): H 8.314 8.314 7.951 0.363 RESID 64 (A): N 122.074 122.074 122.104 -0.030 RESID 64 (A): C 180.645 180.645 179.023 1.622 RESID 64 (A): CA 54.781 54.781 54.747 0.034 RESID 64 (A): CB 16.830 16.830 18.161 -1.331 RESID 64 (A): H 8.641 8.641 8.405 0.236 RESID 65 (A): N 122.037 122.037 120.511 1.526 RESID 65 (A): C 179.165 179.165 178.934 0.231 RESID 65 (A): CA 54.300 54.300 54.830 -0.530 RESID 65 (A): CB 17.403 17.403 18.363 -0.960 RESID 65 (A): H 7.947 7.947 8.015 -0.068 RESID 66 (M): N 115.905 115.905 118.810 -2.905 RESID 66 (M): C 179.427 179.427 178.362 1.065 RESID 66 (M): CA 56.210 56.210 59.130 -2.920 RESID 66 (M): CB 29.680 29.680 32.637 -2.957 RESID 66 (M): H 8.328 8.328 8.547 -0.219 RESID 67 (Q): N 120.620 120.620 118.479 2.141 RESID 67 (Q): C 178.381 178.381 178.623 -0.242 RESID 67 (Q): CA 58.494 58.494 59.080 -0.586 RESID 67 (Q): CB 26.902 26.902 28.624 -1.722 RESID 67 (Q): H 8.177 8.177 8.226 -0.049 RESID 68 (M): N 119.708 119.708 118.624 1.084 RESID 68 (M): C 179.669 179.669 178.933 0.736 RESID 68 (M): CA 58.422 58.422 57.368 1.054 RESID 68 (M): CB 31.717 31.717 31.943 -0.226 RESID 68 (M): H 7.565 7.565 7.734 -0.169 RESID 69 (L): N 123.233 123.233 119.966 3.267 RESID 69 (L): C 178.454 178.454 179.001 -0.547 RESID 69 (L): CA 58.509 58.509 58.078 0.431 RESID 69 (L): CB 40.712 40.712 41.156 -0.444 RESID 69 (L): H 8.292 8.292 8.492 -0.200 RESID 70 (K): N 119.545 119.545 120.289 -0.744 RESID 70 (K): C 178.891 178.891 178.799 0.092 RESID 70 (K): CA 59.369 59.369 60.384 -1.015 RESID 70 (K): CB 30.800 30.800 32.342 -1.542 RESID 70 (K): H 8.309 8.309 8.416 -0.107 RESID 71 (E): N 119.052 119.052 117.959 1.093 RESID 71 (E): C 179.463 179.463 179.496 -0.033 RESID 71 (E): CA 59.085 59.085 59.682 -0.597 RESID 71 (E): CB 28.395 28.395 29.313 -0.918 RESID 71 (E): H 8.167 8.167 8.004 0.163 RESID 72 (T): N 117.959 117.959 117.648 0.311 RESID 72 (T): C 175.916 175.916 176.644 -0.728 RESID 72 (T): CA 66.929 66.929 67.077 -0.148 RESID 72 (T): CB 68.245 68.245 68.708 -0.463 RESID 72 (T): H 7.798 7.798 7.734 0.064 RESID 73 (I): N 122.304 122.304 122.080 0.224 RESID 73 (I): C 176.862 176.862 177.669 -0.807 RESID 73 (I): CA 65.578 65.578 65.798 -0.220 RESID 73 (I): CB 37.005 37.005 37.914 -0.909 RESID 73 (I): H 8.264 8.264 8.640 -0.376 RESID 74 (N): N 116.969 116.969 118.183 -1.214 RESID 74 (N): C 178.642 178.642 177.243 1.399 RESID 74 (N): CA 55.608 55.608 56.617 -1.008 RESID 74 (N): CB 36.993 36.993 38.351 -1.358 RESID 74 (N): H 8.168 8.168 8.610 -0.442 RESID 75 (E): N 122.119 122.119 120.488 1.631 RESID 75 (E): C 179.549 179.549 178.667 0.882 RESID 75 (E): CA 58.922 58.922 59.067 -0.145 RESID 75 (E): CB 28.408 28.408 29.295 -0.887 RESID 75 (E): H 7.917 7.917 7.880 0.037 RESID 76 (E): N 120.864 120.864 119.226 1.638 RESID 76 (E): C 179.419 179.419 178.391 1.028 RESID 76 (E): CA 57.666 57.666 58.479 -0.813 RESID 76 (E): CB 26.090 26.090 28.854 -2.764 RESID 76 (E): H 8.093 8.093 8.100 -0.007 RESID 77 (A): N 124.313 124.313 121.117 3.196 RESID 77 (A): C 178.886 178.886 179.561 -0.675 RESID 77 (A): CA 54.409 54.409 54.955 -0.546 RESID 77 (A): CB 16.646 16.646 18.083 -1.437 RESID 77 (A): H 8.252 8.252 8.008 0.244 RESID 78 (A): N 119.677 119.677 120.264 -0.587 RESID 78 (A): C 181.363 181.363 179.709 1.654 RESID 78 (A): CA 54.216 54.216 54.939 -0.723 RESID 78 (A): CB 16.780 16.780 18.272 -1.492 RESID 78 (A): H 7.448 7.448 7.669 -0.221 RESID 79 (E): N 121.439 121.439 118.589 2.850 RESID 79 (E): C 178.435 178.435 178.571 -0.136 RESID 79 (E): CA 58.108 58.108 58.801 -0.693 RESID 79 (E): CB 28.086 28.086 29.308 -1.222 RESID 79 (E): H 7.703 7.703 7.683 0.020 RESID 80 (W): N 121.542 121.542 122.725 -1.183 RESID 80 (W): C 179.638 179.638 177.793 1.845 RESID 80 (W): CA 61.332 61.332 60.693 0.639 RESID 80 (W): CB 28.839 28.839 29.654 -0.815 RESID 80 (W): H 8.403 8.403 8.804 -0.401 RESID 81 (D): N 120.032 120.032 119.189 0.843 RESID 81 (D): C 178.560 178.560 178.192 0.368 RESID 81 (D): CA 57.136 57.136 56.901 0.235 RESID 81 (D): CB 38.998 38.998 40.502 -1.504 RESID 81 (D): H 8.160 8.160 8.107 0.053 RESID 82 (R): N 121.010 121.010 118.973 2.037 RESID 82 (R): C 178.218 178.218 178.349 -0.131 RESID 82 (R): CA 58.773 58.773 58.684 0.090 RESID 82 (R): CB 29.634 29.634 30.262 -0.628 RESID 82 (R): H 7.773 7.773 7.354 0.419 RESID 83 (L): N 117.073 117.073 118.431 -1.358 RESID 83 (L): C 176.303 176.303 177.132 -0.829 RESID 83 (L): CA 54.728 54.728 56.534 -1.806 RESID 83 (L): CB 41.595 41.595 42.390 -0.795 RESID 83 (L): H 7.524 7.524 7.806 -0.282 RESID 84 (H): N 117.332 117.332 114.231 3.101 RESID 84 (H): CA 52.667 52.667 52.608 0.058 RESID 84 (H): CB 26.492 26.492 28.609 -2.117 RESID 84 (H): H 7.605 7.605 7.968 -0.363 RESID 85 (P): C 177.121 177.121 176.953 0.168 RESID 85 (P): CA 62.693 62.693 62.842 -0.149 RESID 85 (P): CB 30.970 30.970 32.408 -1.438 RESID 86 (V): N 121.026 121.026 122.699 -1.673 RESID 86 (V): C 176.285 176.285 176.338 -0.053 RESID 86 (V): CA 61.702 61.702 63.248 -1.546 RESID 86 (V): CB 31.980 31.980 32.443 -0.463 RESID 86 (V): H 8.128 8.128 8.470 -0.342 RESID 87 (H): N 125.331 125.331 125.294 0.037 RESID 87 (H): CA 55.413 55.413 55.051 0.362 RESID 87 (H): CB 29.192 29.192 30.956 -1.764 RESID 87 (H): H 8.764 8.764 8.635 0.129 RESID 88 (A): N 127.669 127.669 129.229 -1.560 RESID 88 (A): C 177.486 177.486 177.682 -0.196 RESID 88 (A): CA 51.838 51.838 52.423 -0.585 RESID 88 (A): CB 18.382 18.382 19.092 -0.710 RESID 88 (A): H 8.390 8.390 8.376 0.014 RESID 89 (G): N 109.329 109.329 107.874 1.455 RESID 89 (G): C 171.236 171.236 172.766 -1.530 RESID 89 (G): CA 43.948 43.948 44.212 -0.264 RESID 89 (G): H 7.941 7.941 7.266 0.675 RESID 90 (P): C 176.958 176.958 176.264 0.694 RESID 90 (P): CA 62.511 62.511 63.087 -0.577 RESID 90 (P): CB 31.228 31.228 32.565 -1.337 RESID 91 (I): N 122.182 122.182 117.161 5.021 RESID 91 (I): C 175.783 175.783 175.661 0.122 RESID 91 (I): CA 59.715 59.715 60.100 -0.385 RESID 91 (I): CB 37.690 37.690 38.678 -0.988 RESID 91 (I): H 8.241 8.241 7.979 0.262 RESID 92 (A): N 130.752 130.752 129.791 0.961 RESID 92 (A): C 175.049 175.049 177.286 -2.237 RESID 92 (A): CA 50.053 50.053 50.607 -0.554 RESID 92 (A): CB 17.025 17.025 18.270 -1.245 RESID 92 (A): H 8.263 8.263 8.473 -0.210 RESID 93 (P): C 178.175 178.175 177.059 1.116 RESID 93 (P): CA 63.531 63.531 64.547 -1.016 RESID 93 (P): CB 30.598 30.598 31.861 -1.263 RESID 94 (G): N 112.274 112.274 103.694 8.580 RESID 94 (G): C 174.269 174.269 173.796 0.473 RESID 94 (G): CA 44.950 44.950 44.879 0.071 RESID 94 (G): H 8.613 8.613 8.108 0.505 RESID 95 (Q): N 120.049 120.049 118.916 1.133 RESID 95 (Q): C 175.195 175.195 175.163 0.032 RESID 95 (Q): CA 54.181 54.181 54.497 -0.316 RESID 95 (Q): CB 28.964 28.964 30.926 -1.962 RESID 95 (Q): H 7.788 7.788 7.881 -0.093 RESID 96 (M): N 121.542 121.542 119.588 1.954 RESID 96 (M): C 176.075 176.075 175.967 0.108 RESID 96 (M): CA 54.302 54.302 53.426 0.876 RESID 96 (M): CB 33.487 33.487 33.976 -0.489 RESID 96 (M): H 8.414 8.414 8.302 0.112 RESID 97 (R): N 123.895 123.895 124.603 -0.708 RESID 97 (R): C 174.886 174.886 176.222 -1.336 RESID 97 (R): CA 54.851 54.851 56.421 -1.570 RESID 97 (R): CB 29.102 29.102 31.327 -2.225 RESID 97 (R): H 8.668 8.668 8.614 0.054 RESID 98 (E): N 123.454 123.454 125.137 -1.683 RESID 98 (E): C 174.698 174.698 175.278 -0.580 RESID 98 (E): CA 53.934 53.934 54.901 -0.967 RESID 98 (E): CB 28.870 28.870 29.840 -0.970 RESID 98 (E): H 8.640 8.640 8.674 -0.034 RESID 99 (P): C 177.310 177.310 176.387 0.923 RESID 99 (P): CA 62.255 62.255 62.082 0.173 RESID 100 (R): N 122.249 122.249 120.278 1.971 RESID 100 (R): C 178.541 178.541 178.505 0.036 RESID 100 (R): CA 52.791 52.791 55.114 -2.323 RESID 100 (R): CB 29.651 29.651 31.770 -2.119 RESID 100 (R): H 9.705 9.705 8.484 1.221 RESID 101 (G): N 117.171 117.171 109.396 7.775 RESID 101 (G): C 176.082 176.082 176.199 -0.117 RESID 101 (G): CA 47.978 47.978 47.303 0.675 RESID 101 (G): H 11.576 11.576 9.170 2.406 RESID 102 (S): N 115.107 115.107 116.038 -0.931 RESID 102 (S): C 176.928 176.928 176.046 0.882 RESID 102 (S): CA 60.505 60.505 61.447 -0.942 RESID 102 (S): CB 61.273 61.273 62.456 -1.183 RESID 102 (S): H 9.200 9.200 8.481 0.719 RESID 103 (D): N 123.327 123.327 123.269 0.058 RESID 103 (D): C 179.792 179.792 177.738 2.054 RESID 103 (D): CA 56.436 56.436 56.863 -0.427 RESID 103 (D): CB 40.660 40.660 40.446 0.214 RESID 103 (D): H 7.313 7.313 7.437 -0.124 RESID 104 (I): N 126.089 126.089 118.724 7.365 RESID 104 (I): C 172.708 172.708 176.389 -3.681 RESID 104 (I): CA 65.268 65.268 63.917 1.351 RESID 104 (I): CB 35.733 35.733 37.489 -1.756 RESID 104 (I): H 7.376 7.376 7.457 -0.081 RESID 105 (A): N 112.574 112.574 118.190 -5.616 RESID 105 (A): C 177.245 177.245 177.537 -0.292 RESID 105 (A): CA 50.158 50.158 51.586 -1.428 RESID 105 (A): CB 17.583 17.583 19.106 -1.523 RESID 105 (A): H 6.905 6.905 7.516 -0.611 RESID 106 (G): N 102.545 102.545 106.717 -4.172 RESID 106 (G): C 173.806 173.806 175.466 -1.660 RESID 106 (G): CA 44.935 44.935 45.824 -0.889 RESID 106 (G): H 6.901 6.901 7.314 -0.413 RESID 107 (T): N 113.545 113.545 115.623 -2.078 RESID 107 (T): C 176.994 176.994 175.610 1.384 RESID 107 (T): CA 63.491 63.491 65.064 -1.573 RESID 107 (T): CB 68.163 68.163 68.894 -0.731 RESID 107 (T): H 8.167 8.167 7.864 0.303 RESID 108 (T): N 106.587 106.587 115.646 -9.059 RESID 108 (T): C 173.286 173.286 173.291 -0.005 RESID 108 (T): CA 60.644 60.644 62.452 -1.808 RESID 108 (T): CB 68.841 68.841 69.703 -0.862 RESID 108 (T): H 7.078 7.078 7.655 -0.577 RESID 109 (S): N 112.545 112.545 116.870 -4.325 RESID 109 (S): C 174.072 174.072 173.223 0.849 RESID 109 (S): CA 53.759 53.759 56.996 -3.237 RESID 109 (S): CB 65.925 65.925 65.750 0.175 RESID 109 (S): H 7.063 7.063 7.795 -0.732 RESID 110 (T): N 113.000 113.000 115.320 -2.320 RESID 110 (T): C 175.876 175.876 175.484 0.392 RESID 110 (T): CA 59.109 59.109 61.167 -2.058 RESID 110 (T): CB 70.769 70.769 70.291 0.478 RESID 110 (T): H 8.787 8.787 8.318 0.469 RESID 111 (L): N 122.955 122.955 125.313 -2.358 RESID 111 (L): C 178.190 178.190 178.260 -0.070 RESID 111 (L): CA 57.509 57.509 58.223 -0.714 RESID 111 (L): CB 39.984 39.984 41.340 -1.356 RESID 111 (L): H 8.744 8.744 8.621 0.122 RESID 112 (Q): N 116.038 116.038 118.266 -2.228 RESID 112 (Q): C 179.694 179.694 178.345 1.349 RESID 112 (Q): CA 59.104 59.104 59.113 -0.009 RESID 112 (Q): CB 26.831 26.831 27.078 -0.247 RESID 112 (Q): H 8.087 8.087 8.678 -0.591 RESID 113 (E): N 121.141 121.141 118.816 2.325 RESID 113 (E): C 177.739 177.739 179.105 -1.366 RESID 113 (E): CA 58.363 58.363 59.294 -0.931 RESID 113 (E): CB 28.268 28.268 28.644 -0.376 RESID 113 (E): H 7.597 7.597 8.548 -0.951 RESID 114 (Q): N 118.191 118.191 119.605 -1.414 RESID 114 (Q): C 178.242 178.242 178.786 -0.544 RESID 114 (Q): CA 59.584 59.584 59.397 0.187 RESID 114 (Q): CB 26.944 26.944 28.912 -1.968 RESID 114 (Q): H 7.939 7.939 8.207 -0.268 RESID 115 (I): N 118.450 118.450 120.072 -1.622 RESID 115 (I): C 179.560 179.560 178.209 1.351 RESID 115 (I): CA 65.128 65.128 65.029 0.099 RESID 115 (I): CB 37.374 37.374 37.712 -0.338 RESID 115 (I): H 8.568 8.568 8.683 -0.115 RESID 116 (G): N 111.333 111.333 108.526 2.807 RESID 116 (G): C 176.068 176.068 175.581 0.487 RESID 116 (G): CA 46.753 46.753 46.851 -0.098 RESID 116 (G): H 8.096 8.096 8.147 -0.051 RESID 117 (W): N 121.898 121.898 121.179 0.719 RESID 117 (W): C 178.922 178.922 178.213 0.709 RESID 117 (W): CA 61.621 61.621 58.856 2.765 RESID 117 (W): CB 26.857 26.857 29.486 -2.630 RESID 117 (W): H 8.209 8.209 7.827 0.382 RESID 118 (M): N 116.542 116.542 117.588 -1.046 RESID 118 (M): C 177.388 177.388 177.301 0.087 RESID 118 (M): CA 59.236 59.236 57.932 1.304 RESID 118 (M): CB 33.926 33.926 32.829 1.097 RESID 118 (M): H 8.444 8.444 8.342 0.102 RESID 119 (T): N 105.059 105.059 107.785 -2.726 RESID 119 (T): C 173.698 173.698 174.857 -1.159 RESID 119 (T): CA 60.733 60.733 61.365 -0.632 RESID 119 (T): CB 69.513 69.513 69.504 0.009 RESID 119 (T): H 7.846 7.846 7.821 0.025 RESID 120 (H): N 123.771 123.771 123.494 0.277 RESID 120 (H): CA 56.833 56.833 57.065 -0.232 RESID 120 (H): CB 28.064 28.064 31.097 -3.033 RESID 120 (H): H 7.164 7.164 7.785 -0.621 RESID 121 (N): N 119.903 119.903 119.691 0.212 RESID 121 (N): C 172.676 172.676 173.483 -0.807 RESID 121 (N): CA 48.856 48.856 50.160 -1.304 RESID 121 (N): CB 39.097 39.097 38.210 0.887 RESID 121 (N): H 7.343 7.343 7.430 -0.087 RESID 123 (P): C 177.534 177.534 176.313 1.221 RESID 123 (P): CA 63.741 63.741 63.363 0.378 RESID 123 (P): CB 31.775 31.775 32.224 -0.449 RESID 124 (I): N 122.849 122.849 122.371 0.478 RESID 124 (I): C 176.283 176.283 174.739 1.544 RESID 124 (I): CA 58.730 58.730 58.143 0.587 RESID 124 (I): CB 37.233 37.233 38.473 -1.240 RESID 124 (I): H 8.169 8.169 8.584 -0.415 RESID 125 (P): C 176.868 176.868 177.492 -0.624 RESID 125 (P): CA 62.385 62.385 62.035 0.350 RESID 125 (P): CB 27.782 27.782 29.760 -1.978 RESID 126 (V): N 116.294 116.294 119.195 -2.901 RESID 126 (V): C 176.590 176.590 177.112 -0.522 RESID 126 (V): CA 65.363 65.363 65.881 -0.518 RESID 126 (V): CB 29.835 29.835 30.898 -1.063 RESID 126 (V): H 8.970 8.970 8.155 0.815 RESID 127 (G): N 106.447 106.447 108.222 -1.775 RESID 127 (G): C 174.703 174.703 175.437 -0.734 RESID 127 (G): CA 46.749 46.749 47.269 -0.520 RESID 127 (G): H 7.652 7.652 7.803 -0.151 RESID 128 (E): N 121.623 121.623 121.854 -0.231 RESID 128 (E): C 179.564 179.564 178.649 0.915 RESID 128 (E): CA 57.803 57.803 59.118 -1.315 RESID 128 (E): CB 28.431 28.431 29.524 -1.093 RESID 128 (E): H 7.487 7.487 7.529 -0.042 RESID 129 (I): N 121.512 121.512 119.696 1.816 RESID 129 (I): C 176.160 176.160 177.540 -1.380 RESID 129 (I): CA 64.812 64.812 63.661 1.151 RESID 129 (I): CB 37.048 37.048 36.437 0.611 RESID 129 (I): H 7.989 7.989 7.995 -0.006 RESID 130 (Y): N 117.173 117.173 120.027 -2.854 RESID 130 (Y): C 178.253 178.253 177.251 1.002 RESID 130 (Y): CA 55.781 55.781 60.124 -4.343 RESID 130 (Y): CB 35.821 35.821 37.670 -1.849 RESID 130 (Y): H 7.165 7.165 7.654 -0.489 RESID 131 (K): N 116.783 116.783 119.473 -2.690 RESID 131 (K): C 177.704 177.704 178.573 -0.869 RESID 131 (K): CA 59.987 59.987 59.748 0.239 RESID 131 (K): CB 31.065 31.065 32.148 -1.083 RESID 131 (K): H 7.893 7.893 7.786 0.107 RESID 132 (R): N 118.109 118.109 119.712 -1.603 RESID 132 (R): C 179.163 179.163 178.460 0.703 RESID 132 (R): CA 59.443 59.443 59.848 -0.405 RESID 132 (R): CB 28.311 28.311 30.126 -1.815 RESID 132 (R): H 7.444 7.444 7.848 -0.404 RESID 133 (W): N 122.208 122.208 118.431 3.777 RESID 133 (W): C 178.412 178.412 178.955 -0.543 RESID 133 (W): CA 57.982 57.982 58.556 -0.575 RESID 133 (W): CB 28.473 28.473 28.472 0.001 RESID 133 (W): H 7.848 7.848 7.607 0.241 RESID 134 (I): N 119.377 119.377 120.124 -0.747 RESID 134 (I): C 178.229 178.229 178.268 -0.039 RESID 134 (I): CA 64.967 64.967 65.738 -0.771 RESID 134 (I): CB 36.899 36.899 37.436 -0.537 RESID 134 (I): H 8.366 8.366 7.871 0.495 RESID 135 (I): N 121.583 121.583 120.024 1.559 RESID 135 (I): C 178.458 178.458 177.962 0.496 RESID 135 (I): CA 65.759 65.759 65.639 0.120 RESID 135 (I): CB 36.560 36.560 37.638 -1.078 RESID 135 (I): H 8.721 8.721 8.073 0.648 RESID 136 (L): N 122.910 122.910 120.179 2.731 RESID 136 (L): C 180.667 180.667 179.532 1.135 RESID 136 (L): CA 58.390 58.390 57.925 0.465 RESID 136 (L): CB 40.278 40.278 41.229 -0.951 RESID 136 (L): H 8.195 8.195 8.254 -0.059 RESID 137 (G): N 108.295 108.295 107.127 1.168 RESID 137 (G): C 175.559 175.559 176.075 -0.516 RESID 137 (G): CA 47.061 47.061 47.053 0.008 RESID 137 (G): H 8.105 8.105 7.966 0.139 RESID 138 (L): N 123.082 123.082 122.324 0.758 RESID 138 (L): C 178.850 178.850 178.906 -0.056 RESID 138 (L): CA 57.568 57.568 57.925 -0.357 RESID 138 (L): CB 40.986 40.986 41.630 -0.644 RESID 138 (L): H 9.333 9.333 8.314 1.019 RESID 139 (N): N 117.938 117.938 117.745 0.193 RESID 139 (N): C 177.742 177.742 177.409 0.333 RESID 139 (N): CA 56.583 56.583 57.131 -0.548 RESID 139 (N): CB 38.574 38.574 38.165 0.409 RESID 139 (N): H 8.607 8.607 8.357 0.250 RESID 140 (K): N 119.634 119.634 121.128 -1.494 RESID 140 (K): C 178.941 178.941 178.788 0.153 RESID 140 (K): CA 59.532 59.532 59.339 0.193 RESID 140 (K): CB 31.590 31.590 32.388 -0.798 RESID 140 (K): H 7.489 7.489 7.582 -0.093 RESID 141 (I): N 120.495 120.495 119.673 0.822 RESID 141 (I): C 178.242 178.242 177.733 0.509 RESID 141 (I): CA 64.715 64.715 65.275 -0.560 RESID 141 (I): CB 37.361 37.361 38.183 -0.822 RESID 141 (I): H 7.820 7.820 7.841 -0.021 RESID 142 (V): N 118.963 118.963 118.208 0.755 RESID 142 (V): C 178.837 178.837 177.942 0.895 RESID 142 (V): CA 65.102 65.102 65.757 -0.655 RESID 142 (V): CB 30.802 30.802 31.794 -0.992 RESID 142 (V): H 8.420 8.420 8.223 0.197 RESID 143 (R): N 118.110 118.110 117.690 0.420 RESID 143 (R): C 177.905 177.905 178.172 -0.267 RESID 143 (R): CA 58.020 58.020 58.174 -0.154 RESID 143 (R): CB 29.103 29.103 29.721 -0.618 RESID 143 (R): H 7.513 7.513 8.055 -0.542 RESID 144 (M): N 118.063 118.063 119.037 -0.974 RESID 144 (M): CA 57.002 57.002 58.617 -1.615 RESID 144 (M): CB 31.937 31.937 33.530 -1.593 RESID 144 (M): H 7.708 7.708 7.667 0.041 RESID 150 (I): C 175.950 175.950 175.890 0.060 RESID 150 (I): CA 54.937 54.937 62.769 -7.832 RESID 151 (L): N 121.739 121.739 121.866 -0.127 RESID 151 (L): C 179.081 179.081 177.053 2.028 RESID 151 (L): CA 57.887 57.887 57.357 0.530 RESID 151 (L): CB 40.276 40.276 41.568 -1.292 RESID 151 (L): H 8.088 8.088 8.042 0.046 RESID 152 (D): N 116.919 116.919 116.497 0.422 RESID 152 (D): CA 54.733 54.733 53.378 1.355 RESID 152 (D): CB 37.577 37.577 40.891 -3.314 RESID 152 (D): H 8.280 8.280 8.424 -0.144 RESID 154 (R): C 175.767 175.767 175.209 0.558 RESID 154 (R): CA 53.765 53.765 54.413 -0.648 RESID 154 (R): CB 31.828 31.828 33.449 -1.621 RESID 155 (Q): N 127.597 127.597 126.216 1.381 RESID 155 (Q): C 177.138 177.138 175.300 1.838 RESID 155 (Q): CA 55.402 55.402 55.971 -0.569 RESID 155 (Q): CB 26.369 26.369 29.491 -3.123 RESID 155 (Q): H 7.702 7.702 7.796 -0.094 RESID 156 (G): N 116.971 116.971 112.674 4.297 RESID 156 (G): C 173.487 173.487 175.030 -1.543 RESID 156 (G): CA 44.620 44.620 43.044 1.575 RESID 156 (G): H 9.766 9.766 8.507 1.259 RESID 157 (P): C 177.024 177.024 176.980 0.044 RESID 157 (P): CA 65.236 65.236 64.685 0.551 RESID 158 (K): N 115.398 115.398 114.140 1.258 RESID 158 (K): C 175.647 175.647 175.827 -0.180 RESID 158 (K): CA 53.552 53.552 54.962 -1.410 RESID 158 (K): CB 31.288 31.288 32.825 -1.538 RESID 158 (K): H 8.449 8.449 7.949 0.500 RESID 159 (E): N 126.015 126.015 123.250 2.765 RESID 159 (E): C 174.613 174.613 174.895 -0.282 RESID 159 (E): CA 53.094 53.094 54.066 -0.972 RESID 159 (E): CB 30.960 30.960 29.649 1.311 RESID 159 (E): H 6.965 6.965 7.583 -0.618 RESID 160 (P): C 177.549 177.549 177.261 0.288 RESID 160 (P): CA 62.981 62.981 63.207 -0.226 RESID 160 (P): CB 31.569 31.569 32.211 -0.642 RESID 161 (F): N 128.330 128.330 124.980 3.350 RESID 161 (F): C 176.802 176.802 176.934 -0.132 RESID 161 (F): CA 62.509 62.509 62.224 0.285 RESID 161 (F): CB 38.425 38.425 39.707 -1.282 RESID 161 (F): H 9.365 9.365 9.161 0.204 RESID 162 (R): N 115.935 115.935 117.493 -1.558 RESID 162 (R): C 177.306 177.306 178.068 -0.762 RESID 162 (R): CA 59.309 59.309 59.162 0.147 RESID 162 (R): CB 28.973 28.973 29.261 -0.288 RESID 162 (R): H 8.955 8.955 8.322 0.633 RESID 163 (D): N 119.341 119.341 119.870 -0.529 RESID 163 (D): C 178.200 178.200 177.570 0.630 RESID 163 (D): CA 56.673 56.673 56.602 0.071 RESID 163 (D): CB 39.404 39.404 40.779 -1.375 RESID 163 (D): H 6.915 6.915 7.792 -0.877 RESID 164 (Y): N 124.517 124.517 121.388 3.129 RESID 164 (Y): C 176.010 176.010 177.163 -1.153 RESID 164 (Y): CA 59.022 59.022 61.029 -2.007 RESID 164 (Y): CB 37.334 37.334 38.286 -0.952 RESID 164 (Y): H 7.449 7.449 7.611 -0.162 RESID 165 (V): N 120.308 120.308 118.733 1.575 RESID 165 (V): C 177.809 177.809 178.052 -0.243 RESID 165 (V): CA 66.119 66.119 66.936 -0.817 RESID 165 (V): CB 30.516 30.516 30.435 0.081 RESID 165 (V): H 8.233 8.233 7.954 0.279 RESID 166 (D): N 118.556 118.556 119.795 -1.239 RESID 166 (D): C 178.967 178.967 178.609 0.358 RESID 166 (D): CA 57.397 57.397 57.490 -0.093 RESID 166 (D): CB 40.402 40.402 40.713 -0.311 RESID 166 (D): H 7.477 7.477 7.802 -0.325 RESID 167 (R): N 119.305 119.305 119.764 -0.459 RESID 167 (R): C 179.130 179.130 178.505 0.625 RESID 167 (R): CA 59.632 59.632 58.861 0.771 RESID 167 (R): CB 29.301 29.301 29.795 -0.494 RESID 167 (R): H 7.763 7.763 7.895 -0.132 RESID 168 (F): N 124.615 124.615 120.802 3.813 RESID 168 (F): CA 61.879 61.879 62.043 -0.164 RESID 168 (F): H 8.964 8.964 8.548 0.416 RESID 193 (N): C 175.073 175.073 173.907 1.166 RESID 193 (N): CA 52.412 52.412 52.761 -0.350 RESID 193 (N): CB 37.527 37.527 40.105 -2.578 RESID 194 (A): N 124.930 124.930 122.280 2.650 RESID 194 (A): C 175.707 175.707 176.975 -1.268 RESID 194 (A): CA 51.299 51.299 52.071 -0.772 RESID 194 (A): CB 17.885 17.885 19.664 -1.779 RESID 194 (A): H 7.170 7.170 7.410 -0.240 RESID 195 (N): N 119.594 119.594 119.597 -0.003 RESID 195 (N): C 172.979 172.979 175.324 -2.345 RESID 195 (N): CA 50.967 50.967 51.851 -0.884 RESID 195 (N): CB 34.808 34.808 37.155 -2.347 RESID 195 (N): H 8.983 8.983 8.125 0.858 RESID 196 (P): C 178.957 178.957 178.133 0.824 RESID 196 (P): CA 66.313 66.313 66.240 0.073 RESID 196 (P): CB 31.188 31.188 31.772 -0.584 RESID 197 (D): N 115.874 115.874 116.977 -1.103 RESID 197 (D): C 179.114 179.114 178.413 0.701 RESID 197 (D): CA 56.882 56.882 56.538 0.344 RESID 197 (D): CB 40.320 40.320 40.260 0.060 RESID 197 (D): H 7.625 7.625 8.616 -0.991 RESID 198 (C): N 116.924 116.924 120.038 -3.114 RESID 198 (C): C 176.465 176.465 175.974 0.491 RESID 198 (C): CA 63.169 63.169 60.246 2.923 RESID 198 (C): CB 27.167 27.167 27.702 -0.535 RESID 198 (C): H 8.464 8.464 9.140 -0.676 RESID 199 (K): N 122.133 122.133 120.638 1.495 RESID 199 (K): C 178.115 178.115 178.553 -0.438 RESID 199 (K): CA 60.964 60.964 60.170 0.794 RESID 199 (K): CB 31.361 31.361 32.171 -0.810 RESID 199 (K): H 9.412 9.412 8.461 0.951 RESID 200 (T): N 113.262 113.262 115.127 -1.865 RESID 200 (T): C 176.415 176.415 176.445 -0.030 RESID 200 (T): CA 66.219 66.219 66.358 -0.139 RESID 200 (T): CB 68.297 68.297 68.556 -0.259 RESID 200 (T): H 7.494 7.494 7.606 -0.112 RESID 201 (I): N 122.732 122.732 120.520 2.212 RESID 201 (I): C 178.415 178.415 178.524 -0.109 RESID 201 (I): CA 63.967 63.967 62.783 1.184 RESID 201 (I): CB 37.242 37.242 37.097 0.145 RESID 201 (I): H 6.728 6.728 7.145 -0.417 RESID 202 (L): N 119.251 119.251 120.738 -1.487 RESID 202 (L): C 180.658 180.658 179.169 1.489 RESID 202 (L): CA 57.064 57.064 57.880 -0.817 RESID 202 (L): CB 40.987 40.987 41.338 -0.351 RESID 202 (L): H 8.385 8.385 8.561 -0.176 RESID 203 (K): N 119.240 119.240 118.576 0.664 RESID 203 (K): C 178.347 178.347 177.101 1.246 RESID 203 (K): CA 58.297 58.297 57.956 0.341 RESID 203 (K): CB 30.704 30.704 32.546 -1.842 RESID 203 (K): H 8.395 8.395 8.469 -0.074 RESID 204 (A): N 120.584 120.584 121.081 -0.497 RESID 204 (A): C 178.811 178.811 177.590 1.221 RESID 204 (A): CA 52.939 52.939 51.775 1.164 RESID 204 (A): CB 17.462 17.462 19.319 -1.857 RESID 204 (A): H 7.115 7.115 7.426 -0.311 RESID 205 (L): N 118.684 118.684 120.014 -1.330 RESID 205 (L): C 178.468 178.468 177.814 0.654 RESID 205 (L): CA 55.890 55.890 54.061 1.829 RESID 205 (L): CB 41.404 41.404 42.736 -1.333 RESID 205 (L): H 7.352 7.352 7.190 0.162 RESID 206 (G): N 104.984 104.984 107.501 -2.517 RESID 206 (G): C 171.732 171.732 174.997 -3.265 RESID 206 (G): CA 43.912 43.912 44.138 -0.226 RESID 206 (G): H 7.381 7.381 8.452 -1.071 RESID 207 (P): C 178.227 178.227 177.617 0.610 RESID 207 (P): CA 63.017 63.017 63.938 -0.921 RESID 207 (P): CB 30.945 30.945 32.106 -1.161 RESID 208 (G): N 110.320 110.320 106.998 3.322 RESID 208 (G): C 174.622 174.622 173.584 1.038 RESID 208 (G): CA 44.911 44.911 44.453 0.458 RESID 208 (G): H 8.686 8.686 8.293 0.393 RESID 209 (A): N 123.707 123.707 125.896 -2.189 RESID 209 (A): C 177.737 177.737 177.684 0.053 RESID 209 (A): CA 52.003 52.003 52.289 -0.287 RESID 209 (A): CB 18.744 18.744 19.385 -0.641 RESID 209 (A): H 7.150 7.150 7.818 -0.668 RESID 210 (T): N 113.619 113.619 115.447 -1.828 RESID 210 (T): C 175.876 175.876 176.205 -0.329 RESID 210 (T): CA 60.024 60.024 60.591 -0.567 RESID 210 (T): CB 70.901 70.901 70.545 0.356 RESID 210 (T): H 8.527 8.527 8.112 0.415 RESID 211 (L): N 122.955 122.955 123.383 -0.428 RESID 211 (L): C 179.156 179.156 179.129 0.027 RESID 211 (L): CA 57.708 57.708 58.912 -1.204 RESID 211 (L): CB 40.105 40.105 41.516 -1.411 RESID 211 (L): H 8.744 8.744 8.744 -0.000 RESID 212 (E): N 117.895 117.895 118.739 -0.844 RESID 212 (E): C 179.562 179.562 178.875 0.687 RESID 212 (E): CA 59.890 59.890 59.867 0.023 RESID 212 (E): CB 28.175 28.175 29.155 -0.980 RESID 212 (E): H 8.475 8.475 8.784 -0.309 RESID 213 (E): N 120.952 120.952 120.071 0.881 RESID 213 (E): C 180.145 180.145 178.832 1.313 RESID 213 (E): CA 58.972 58.972 59.240 -0.268 RESID 213 (E): CB 28.702 28.702 29.487 -0.785 RESID 213 (E): H 7.697 7.697 7.548 0.149 RESID 214 (M): N 120.336 120.336 118.990 1.346 RESID 214 (M): C 177.479 177.479 178.459 -0.980 RESID 214 (M): CA 59.799 59.799 59.703 0.096 RESID 214 (M): CB 32.189 32.189 32.636 -0.447 RESID 214 (M): H 8.425 8.425 8.417 0.008 RESID 215 (M): N 117.288 117.288 119.276 -1.988 RESID 215 (M): C 179.727 179.727 178.129 1.598 RESID 215 (M): CA 58.940 58.940 58.837 0.103 RESID 215 (M): CB 31.779 31.779 32.091 -0.312 RESID 215 (M): H 8.724 8.724 8.430 0.294 RESID 216 (T): N 117.071 117.071 115.809 1.262 RESID 216 (T): C 176.723 176.723 177.157 -0.434 RESID 216 (T): CA 66.075 66.075 66.445 -0.370 RESID 216 (T): CB 68.086 68.086 68.460 -0.374 RESID 216 (T): H 8.249 8.249 7.988 0.261 RESID 217 (A): N 123.326 123.326 124.472 -1.146 RESID 217 (A): C 179.598 179.598 178.638 0.960 RESID 217 (A): CA 54.428 54.428 54.536 -0.108 RESID 217 (A): CB 18.026 18.026 18.426 -0.400 RESID 217 (A): H 7.888 7.888 8.159 -0.271 RESID 218 (C): N 111.345 111.345 116.467 -5.122 RESID 218 (C): C 175.569 175.569 174.093 1.476 RESID 218 (C): CA 59.945 59.945 58.096 1.849 RESID 218 (C): CB 27.627 27.627 26.991 0.636 RESID 218 (C): H 7.323 7.323 7.697 -0.374 RESID 219 (Q): N 122.489 122.489 121.553 0.936 RESID 219 (Q): C 176.515 176.515 176.408 0.107 RESID 219 (Q): CA 57.867 57.867 57.351 0.516 RESID 219 (Q): CB 27.685 27.685 28.930 -1.245 RESID 219 (Q): H 7.449 7.449 7.419 0.030 RESID 220 (G): N 109.961 109.961 113.899 -3.938 RESID 220 (G): C 174.537 174.537 174.046 0.491 RESID 220 (G): CA 44.908 44.908 45.432 -0.524 RESID 220 (G): H 8.537 8.537 8.704 -0.167 N HA C CA CB H RESID 3 (V): -0.138 ----- -1.025 -1.373 -2.330 -0.205 RESID 4 (Q): 0.965 ----- 1.106 0.215 -0.062 -0.146 RESID 5 (N): 2.889 ----- -0.470 -2.611 -1.627 0.066 RESID 6 (L): -4.986 ----- 0.436 0.133 -0.346 -0.513 RESID 7 (Q): -1.073 ----- -0.276 -0.025 -1.145 -0.485 RESID 8 (G): 0.708 ----- 0.195 -0.210 ----- 0.330 RESID 9 (Q): 0.990 ----- -0.857 -1.374 -0.396 -0.167 RESID 10 (M): -0.940 ----- -0.037 -0.035 -0.551 -0.035 RESID 11 (V): 2.497 ----- -0.323 0.222 -0.108 0.018 RESID 12 (H): 3.438 ----- ----- 3.104 1.444 0.940 RESID 13 (Q): 1.733 ----- -0.987 -0.888 1.175 -0.262 RESID 14 (A): -0.647 ----- 0.264 -0.432 -1.571 -0.120 RESID 15 (I): -0.551 ----- -2.165 0.548 0.344 -0.285 RESID 16 (S): 1.297 ----- 0.032 -1.057 -1.137 -0.067 RESID 17 (P): ----- ----- 1.041 -0.147 -0.604 ----- RESID 18 (R): 0.023 ----- 1.383 -0.900 -0.049 0.247 RESID 19 (T): 1.547 ----- -0.658 -0.910 -0.584 0.319 RESID 20 (L): -1.001 ----- 0.324 -0.990 -1.628 -0.516 RESID 21 (N): -1.422 ----- 0.034 -0.583 -0.493 0.137 RESID 22 (A): -0.919 ----- ----- -0.534 -0.654 -0.322 RESID 23 (W): ----- ----- -2.113 -2.051 ----- ----- RESID 24 (V): 3.986 ----- 0.718 0.735 -0.572 0.094 RESID 25 (K): -3.294 ----- 0.084 -1.217 -1.688 0.197 RESID 26 (V): ----- ----- -0.382 -1.178 ----- ----- RESID 27 (V): 1.692 ----- 1.261 -0.607 ----- -0.106 RESID 28 (E): 0.971 ----- -0.721 -0.478 -0.460 0.548 RESID 29 (E): -1.985 ----- -0.328 0.017 -0.490 -0.023 RESID 30 (K): -3.697 ----- 1.038 0.831 1.405 0.031 RESID 31 (A): 0.257 ----- -2.712 -1.774 -1.905 0.503 RESID 32 (F): -3.184 ----- -0.049 1.727 -1.539 -0.992 RESID 33 (S): -3.999 ----- -1.101 -1.345 -0.227 -0.401 RESID 34 (P): ----- ----- 0.211 0.282 -0.994 ----- RESID 35 (E): -0.376 ----- -1.207 -0.894 0.285 -0.310 RESID 36 (V): -2.644 ----- -0.499 -1.119 -1.043 0.249 RESID 37 (I): -1.044 ----- 0.470 0.119 -1.470 -0.149 RESID 38 (P): ----- ----- 1.136 -1.047 -1.978 ----- RESID 39 (M): -0.811 ----- -0.905 -0.753 -1.027 -0.543 RESID 40 (F): 0.258 ----- 1.636 -0.132 -1.399 -0.098 RESID 41 (S): -0.337 ----- -0.852 0.604 ----- 0.172 RESID 42 (A): -2.950 ----- 0.190 -0.388 -1.244 0.129 RESID 43 (L): ----- ----- -1.882 -1.291 ----- ----- RESID 44 (S): -3.046 ----- 1.280 -0.621 0.151 -0.488 RESID 45 (E): 3.408 ----- 0.743 0.410 -0.935 -0.208 RESID 46 (G): 4.970 ----- 0.403 0.239 ----- 0.599 RESID 47 (A): -4.388 ----- 1.411 0.634 -0.220 -0.030 RESID 48 (T): -6.396 ----- 0.045 -0.691 0.536 0.645 RESID 49 (P): ----- ----- -1.500 0.507 -1.897 ----- RESID 50 (Q): -0.934 ----- 0.639 0.698 -0.213 0.398 RESID 51 (D): 0.038 ----- -0.650 0.013 0.158 0.279 RESID 52 (L): 0.686 ----- -0.147 -0.595 -2.446 -0.216 RESID 53 (N): 0.773 ----- 0.482 -0.624 -1.845 0.234 RESID 54 (T): 1.868 ----- 0.598 -0.003 -1.113 0.372 RESID 55 (M): 0.318 ----- 0.076 1.803 0.153 -0.090 RESID 56 (L): 1.128 ----- -0.590 0.290 -1.234 0.490 RESID 57 (N): -1.430 ----- -0.719 -1.174 -0.951 -0.233 RESID 58 (T): -3.168 ----- -0.695 -1.418 -0.258 -0.275 RESID 59 (V): 3.839 ----- -0.263 2.869 -0.272 -0.270 RESID 60 (G): 2.190 ----- -0.745 -2.273 ----- 0.731 RESID 61 (G): 1.133 ----- -1.365 -0.968 ----- -0.035 RESID 62 (H): -2.865 ----- ----- -0.336 0.527 0.625 RESID 63 (Q): -4.212 ----- 1.105 0.219 -1.293 0.363 RESID 64 (A): -0.030 ----- 1.622 0.034 -1.331 0.236 RESID 65 (A): 1.526 ----- 0.231 -0.530 -0.960 -0.068 RESID 66 (M): -2.905 ----- 1.065 -2.920 -2.957 -0.219 RESID 67 (Q): 2.141 ----- -0.242 -0.586 -1.722 -0.049 RESID 68 (M): 1.084 ----- 0.736 1.054 -0.226 -0.169 RESID 69 (L): 3.267 ----- -0.547 0.431 -0.444 -0.200 RESID 70 (K): -0.744 ----- 0.092 -1.015 -1.542 -0.107 RESID 71 (E): 1.093 ----- -0.033 -0.597 -0.918 0.163 RESID 72 (T): 0.311 ----- -0.728 -0.148 -0.463 0.064 RESID 73 (I): 0.224 ----- -0.807 -0.220 -0.909 -0.376 RESID 74 (N): -1.214 ----- 1.399 -1.008 -1.358 -0.442 RESID 75 (E): 1.631 ----- 0.882 -0.145 -0.887 0.037 RESID 76 (E): 1.638 ----- 1.028 -0.813 -2.764 -0.007 RESID 77 (A): 3.196 ----- -0.675 -0.546 -1.437 0.244 RESID 78 (A): -0.587 ----- 1.654 -0.723 -1.492 -0.221 RESID 79 (E): 2.850 ----- -0.136 -0.693 -1.222 0.020 RESID 80 (W): -1.183 ----- 1.845 0.639 -0.815 -0.401 RESID 81 (D): 0.843 ----- 0.368 0.235 -1.504 0.053 RESID 82 (R): 2.037 ----- -0.131 0.090 -0.628 0.419 RESID 83 (L): -1.358 ----- -0.829 -1.806 -0.795 -0.282 RESID 84 (H): 3.101 ----- ----- 0.058 -2.117 -0.363 RESID 85 (P): ----- ----- 0.168 -0.149 -1.438 ----- RESID 86 (V): -1.673 ----- -0.053 -1.546 -0.463 -0.342 RESID 87 (H): 0.037 ----- ----- 0.362 -1.764 0.129 RESID 88 (A): -1.560 ----- -0.196 -0.585 -0.710 0.014 RESID 89 (G): 1.455 ----- -1.530 -0.264 ----- 0.675 RESID 90 (P): ----- ----- 0.694 -0.577 -1.337 ----- RESID 91 (I): 5.021 ----- 0.122 -0.385 -0.988 0.262 RESID 92 (A): 0.961 ----- -2.237 -0.554 -1.245 -0.210 RESID 93 (P): ----- ----- 1.116 -1.016 -1.263 ----- RESID 94 (G): 8.580 ----- 0.473 0.071 ----- 0.505 RESID 95 (Q): 1.133 ----- 0.032 -0.316 -1.962 -0.093 RESID 96 (M): 1.954 ----- 0.108 0.876 -0.489 0.112 RESID 97 (R): -0.708 ----- -1.336 -1.570 -2.225 0.054 RESID 98 (E): -1.683 ----- -0.580 -0.967 -0.970 -0.034 RESID 99 (P): ----- ----- 0.923 0.173 ----- ----- RESID 100 (R): 1.971 ----- 0.036 -2.323 -2.119 1.221 RESID 101 (G): 7.775 ----- -0.117 0.675 ----- 2.406 RESID 102 (S): -0.931 ----- 0.882 -0.942 -1.183 0.719 RESID 103 (D): 0.058 ----- 2.054 -0.427 0.214 -0.124 RESID 104 (I): 7.365 ----- -3.681 1.351 -1.756 -0.081 RESID 105 (A): -5.616 ----- -0.292 -1.428 -1.523 -0.611 RESID 106 (G): -4.172 ----- -1.660 -0.889 ----- -0.413 RESID 107 (T): -2.078 ----- 1.384 -1.573 -0.731 0.303 RESID 108 (T): -9.059 ----- -0.005 -1.808 -0.862 -0.577 RESID 109 (S): -4.325 ----- 0.849 -3.237 0.175 -0.732 RESID 110 (T): -2.320 ----- 0.392 -2.058 0.478 0.469 RESID 111 (L): -2.358 ----- -0.070 -0.714 -1.356 0.122 RESID 112 (Q): -2.228 ----- 1.349 -0.009 -0.247 -0.591 RESID 113 (E): 2.325 ----- -1.366 -0.931 -0.376 -0.951 RESID 114 (Q): -1.414 ----- -0.544 0.187 -1.968 -0.268 RESID 115 (I): -1.622 ----- 1.351 0.099 -0.338 -0.115 RESID 116 (G): 2.807 ----- 0.487 -0.098 ----- -0.051 RESID 117 (W): 0.719 ----- 0.709 2.765 -2.630 0.382 RESID 118 (M): -1.046 ----- 0.087 1.304 1.097 0.102 RESID 119 (T): -2.726 ----- -1.159 -0.632 0.009 0.025 RESID 120 (H): 0.277 ----- ----- -0.232 -3.033 -0.621 RESID 121 (N): 0.212 ----- -0.807 -1.304 0.887 -0.087 RESID 123 (P): ----- ----- 1.221 0.378 -0.449 ----- RESID 124 (I): 0.478 ----- 1.544 0.587 -1.240 -0.415 RESID 125 (P): ----- ----- -0.624 0.350 -1.978 ----- RESID 126 (V): -2.901 ----- -0.522 -0.518 -1.063 0.815 RESID 127 (G): -1.775 ----- -0.734 -0.520 ----- -0.151 RESID 128 (E): -0.231 ----- 0.915 -1.315 -1.093 -0.042 RESID 129 (I): 1.816 ----- -1.380 1.151 0.611 -0.006 RESID 130 (Y): -2.854 ----- 1.002 -4.343 -1.849 -0.489 RESID 131 (K): -2.690 ----- -0.869 0.239 -1.083 0.107 RESID 132 (R): -1.603 ----- 0.703 -0.405 -1.815 -0.404 RESID 133 (W): 3.777 ----- -0.543 -0.575 0.001 0.241 RESID 134 (I): -0.747 ----- -0.039 -0.771 -0.537 0.495 RESID 135 (I): 1.559 ----- 0.496 0.120 -1.078 0.648 RESID 136 (L): 2.731 ----- 1.135 0.465 -0.951 -0.059 RESID 137 (G): 1.168 ----- -0.516 0.008 ----- 0.139 RESID 138 (L): 0.758 ----- -0.056 -0.357 -0.644 1.019 RESID 139 (N): 0.193 ----- 0.333 -0.548 0.409 0.250 RESID 140 (K): -1.494 ----- 0.153 0.193 -0.798 -0.093 RESID 141 (I): 0.822 ----- 0.509 -0.560 -0.822 -0.021 RESID 142 (V): 0.755 ----- 0.895 -0.655 -0.992 0.197 RESID 143 (R): 0.420 ----- -0.267 -0.154 -0.618 -0.542 RESID 144 (M): -0.974 ----- ----- -1.615 -1.593 0.041 RESID 150 (I): ----- ----- 0.060 -7.832 ----- ----- RESID 151 (L): -0.127 ----- 2.028 0.530 -1.292 0.046 RESID 152 (D): 0.422 ----- ----- 1.355 -3.314 -0.144 RESID 154 (R): ----- ----- 0.558 -0.648 -1.621 ----- RESID 155 (Q): 1.381 ----- 1.838 -0.569 -3.123 -0.094 RESID 156 (G): 4.297 ----- -1.543 1.575 ----- 1.259 RESID 157 (P): ----- ----- 0.044 0.551 ----- ----- RESID 158 (K): 1.258 ----- -0.180 -1.410 -1.538 0.500 RESID 159 (E): 2.765 ----- -0.282 -0.972 1.311 -0.618 RESID 160 (P): ----- ----- 0.288 -0.226 -0.642 ----- RESID 161 (F): 3.350 ----- -0.132 0.285 -1.282 0.204 RESID 162 (R): -1.558 ----- -0.762 0.147 -0.288 0.633 RESID 163 (D): -0.529 ----- 0.630 0.071 -1.375 -0.877 RESID 164 (Y): 3.129 ----- -1.153 -2.007 -0.952 -0.162 RESID 165 (V): 1.575 ----- -0.243 -0.817 0.081 0.279 RESID 166 (D): -1.239 ----- 0.358 -0.093 -0.311 -0.325 RESID 167 (R): -0.459 ----- 0.625 0.771 -0.494 -0.132 RESID 168 (F): 3.813 ----- ----- -0.164 ----- 0.416 RESID 193 (N): ----- ----- 1.166 -0.350 -2.578 ----- RESID 194 (A): 2.650 ----- -1.268 -0.772 -1.779 -0.240 RESID 195 (N): -0.003 ----- -2.345 -0.884 -2.347 0.858 RESID 196 (P): ----- ----- 0.824 0.073 -0.584 ----- RESID 197 (D): -1.103 ----- 0.701 0.344 0.060 -0.991 RESID 198 (C): -3.114 ----- 0.491 2.923 -0.535 -0.676 RESID 199 (K): 1.495 ----- -0.438 0.794 -0.810 0.951 RESID 200 (T): -1.865 ----- -0.030 -0.139 -0.259 -0.112 RESID 201 (I): 2.212 ----- -0.109 1.184 0.145 -0.417 RESID 202 (L): -1.487 ----- 1.489 -0.817 -0.351 -0.176 RESID 203 (K): 0.664 ----- 1.246 0.341 -1.842 -0.074 RESID 204 (A): -0.497 ----- 1.221 1.164 -1.857 -0.311 RESID 205 (L): -1.330 ----- 0.654 1.829 -1.333 0.162 RESID 206 (G): -2.517 ----- -3.265 -0.226 ----- -1.071 RESID 207 (P): ----- ----- 0.610 -0.921 -1.161 ----- RESID 208 (G): 3.322 ----- 1.038 0.458 ----- 0.393 RESID 209 (A): -2.189 ----- 0.053 -0.287 -0.641 -0.668 RESID 210 (T): -1.828 ----- -0.329 -0.567 0.356 0.415 RESID 211 (L): -0.428 ----- 0.027 -1.204 -1.411 -0.000 RESID 212 (E): -0.844 ----- 0.687 0.023 -0.980 -0.309 RESID 213 (E): 0.881 ----- 1.313 -0.268 -0.785 0.149 RESID 214 (M): 1.346 ----- -0.980 0.096 -0.447 0.008 RESID 215 (M): -1.988 ----- 1.598 0.103 -0.312 0.294 RESID 216 (T): 1.262 ----- -0.434 -0.370 -0.374 0.261 RESID 217 (A): -1.146 ----- 0.960 -0.108 -0.400 -0.271 RESID 218 (C): -5.122 ----- 1.476 1.849 0.636 -0.374 RESID 219 (Q): 0.936 ----- 0.107 0.516 -1.245 0.030 RESID 220 (G): -3.938 ----- 0.491 -0.524 ----- -0.167 DATA CS_STAT_INFO N RMS: 2.565 ppm Count: 168 Average Difference: -0.015 +/- 2.572 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.004 ppm Count: 179 Average Difference: -0.052 +/- 1.005 ppm DATA CS_STAT_INFO CA RMS: 1.208 ppm Count: 188 Average Difference: 0.322 +/- 1.168 ppm DATA CS_STAT_INFO CB RMS: 1.303 ppm Count: 164 Average Difference: 0.914 +/- 0.931 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 168 Average Difference: -0.013 +/- 0.458 ppm ############################################################################ For conformer 52: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 118.335 3.462 RESID 2 (I): C 175.076 175.076 174.565 0.511 RESID 2 (I): CA 60.065 60.065 59.716 0.349 RESID 2 (I): CB 36.922 36.922 40.980 -4.058 RESID 2 (I): H 8.833 8.833 8.057 0.776 RESID 3 (V): N 123.386 123.386 120.322 3.064 RESID 3 (V): C 173.600 173.600 173.942 -0.342 RESID 3 (V): CA 58.889 58.889 59.828 -0.939 RESID 3 (V): CB 34.329 34.329 35.812 -1.482 RESID 3 (V): H 8.866 8.866 8.989 -0.123 RESID 4 (Q): N 122.509 122.509 122.100 0.409 RESID 4 (Q): C 176.878 176.878 175.921 0.957 RESID 4 (Q): CA 54.598 54.598 54.565 0.034 RESID 4 (Q): CB 29.830 29.830 31.084 -1.254 RESID 4 (Q): H 8.295 8.295 8.549 -0.254 RESID 5 (N): N 124.919 124.919 123.843 1.076 RESID 5 (N): C 177.265 177.265 177.144 0.121 RESID 5 (N): CA 50.735 50.735 54.227 -3.492 RESID 5 (N): CB 38.044 38.044 39.005 -0.961 RESID 5 (N): H 8.826 8.826 8.974 -0.148 RESID 6 (L): N 119.054 119.054 121.642 -2.588 RESID 6 (L): C 178.117 178.117 177.331 0.786 RESID 6 (L): CA 57.091 57.091 57.424 -0.333 RESID 6 (L): CB 40.486 40.486 41.137 -0.651 RESID 6 (L): H 8.122 8.122 8.692 -0.570 RESID 7 (Q): N 116.418 116.418 116.742 -0.324 RESID 7 (Q): C 176.219 176.219 176.410 -0.191 RESID 7 (Q): CA 55.744 55.744 55.538 0.206 RESID 7 (Q): CB 27.704 27.704 28.075 -0.371 RESID 7 (Q): H 7.508 7.508 7.900 -0.392 RESID 8 (G): N 108.195 108.195 106.788 1.407 RESID 8 (G): C 174.173 174.173 173.776 0.397 RESID 8 (G): CA 44.989 44.989 44.918 0.071 RESID 8 (G): H 8.030 8.030 7.544 0.486 RESID 9 (Q): N 120.479 120.479 119.974 0.505 RESID 9 (Q): C 175.131 175.131 175.337 -0.206 RESID 9 (Q): CA 53.889 53.889 55.084 -1.195 RESID 9 (Q): CB 28.735 28.735 29.400 -0.665 RESID 9 (Q): H 7.856 7.856 7.978 -0.122 RESID 10 (M): N 121.290 121.290 124.889 -3.599 RESID 10 (M): C 175.928 175.928 174.903 1.025 RESID 10 (M): CA 53.759 53.759 54.366 -0.607 RESID 10 (M): CB 30.347 30.347 31.034 -0.687 RESID 10 (M): H 8.403 8.403 8.559 -0.156 RESID 11 (V): N 120.364 120.364 123.357 -2.993 RESID 11 (V): C 174.208 174.208 174.143 0.065 RESID 11 (V): CA 59.235 59.235 58.841 0.394 RESID 11 (V): CB 34.606 34.606 36.356 -1.750 RESID 11 (V): H 9.036 9.036 9.017 0.019 RESID 12 (H): N 121.877 121.877 124.130 -2.253 RESID 12 (H): CA 56.827 56.827 55.602 1.225 RESID 12 (H): CB 31.713 31.713 31.058 0.655 RESID 12 (H): H 8.642 8.642 8.457 0.185 RESID 13 (Q): N 126.102 126.102 126.636 -0.534 RESID 13 (Q): C 173.703 173.703 173.893 -0.190 RESID 13 (Q): CA 53.626 53.626 53.945 -0.319 RESID 13 (Q): CB 31.524 31.524 30.946 0.578 RESID 13 (Q): H 7.905 7.905 7.752 0.153 RESID 14 (A): N 125.798 125.798 127.066 -1.268 RESID 14 (A): C 178.115 178.115 177.859 0.256 RESID 14 (A): CA 51.739 51.739 52.188 -0.449 RESID 14 (A): CB 18.009 18.009 19.599 -1.590 RESID 14 (A): H 8.248 8.248 8.196 0.052 RESID 15 (I): N 121.853 121.853 122.447 -0.594 RESID 15 (I): C 174.670 174.670 176.524 -1.854 RESID 15 (I): CA 61.604 61.604 61.891 -0.287 RESID 15 (I): CB 37.613 37.613 38.296 -0.683 RESID 15 (I): H 8.207 8.207 8.498 -0.291 RESID 16 (S): N 123.681 123.681 122.730 0.951 RESID 16 (S): C 174.298 174.298 174.473 -0.175 RESID 16 (S): CA 55.823 55.823 57.003 -1.180 RESID 16 (S): CB 63.057 63.057 64.171 -1.114 RESID 16 (S): H 8.391 8.391 8.420 -0.029 RESID 17 (P): C 178.827 178.827 177.710 1.117 RESID 17 (P): CA 65.038 65.038 65.095 -0.057 RESID 17 (P): CB 31.142 31.142 31.877 -0.735 RESID 18 (R): N 116.467 116.467 115.468 0.999 RESID 18 (R): C 179.351 179.351 178.600 0.751 RESID 18 (R): CA 58.853 58.853 59.377 -0.524 RESID 18 (R): CB 28.926 28.926 29.186 -0.261 RESID 18 (R): H 7.914 7.914 7.888 0.026 RESID 19 (T): N 119.838 119.838 118.125 1.713 RESID 19 (T): C 175.796 175.796 176.496 -0.700 RESID 19 (T): CA 65.919 65.919 66.659 -0.740 RESID 19 (T): CB 67.762 67.762 68.429 -0.667 RESID 19 (T): H 7.620 7.620 7.334 0.286 RESID 20 (L): N 121.383 121.383 121.563 -0.180 RESID 20 (L): C 178.591 178.591 178.755 -0.164 RESID 20 (L): CA 57.802 57.802 58.430 -0.628 RESID 20 (L): CB 40.426 40.426 41.592 -1.165 RESID 20 (L): H 7.963 7.963 8.536 -0.573 RESID 21 (N): N 116.284 116.284 117.621 -1.337 RESID 21 (N): C 177.526 177.526 177.632 -0.106 RESID 21 (N): CA 55.679 55.679 56.446 -0.767 RESID 21 (N): CB 37.657 37.657 38.198 -0.541 RESID 21 (N): H 8.518 8.518 8.339 0.179 RESID 22 (A): N 122.464 122.464 123.766 -1.302 RESID 22 (A): CA 54.486 54.486 55.112 -0.626 RESID 22 (A): CB 17.409 17.409 18.116 -0.707 RESID 22 (A): H 7.686 7.686 8.042 -0.356 RESID 23 (W): C 175.906 175.906 178.132 -2.226 RESID 23 (W): CA 58.118 58.118 60.031 -1.913 RESID 24 (V): N 118.364 118.364 119.542 -1.178 RESID 24 (V): C 178.306 178.306 177.358 0.948 RESID 24 (V): CA 66.121 66.121 66.149 -0.028 RESID 24 (V): CB 30.675 30.675 31.869 -1.194 RESID 24 (V): H 8.211 8.211 8.189 0.022 RESID 25 (K): N 118.058 118.058 120.622 -2.564 RESID 25 (K): C 178.704 178.704 178.334 0.370 RESID 25 (K): CA 58.386 58.386 59.727 -1.341 RESID 25 (K): CB 30.792 30.792 32.176 -1.384 RESID 25 (K): H 7.664 7.664 7.484 0.180 RESID 26 (V): C 177.469 177.469 178.082 -0.613 RESID 26 (V): CA 65.601 65.601 66.938 -1.337 RESID 27 (V): N 120.450 120.450 119.157 1.293 RESID 27 (V): C 179.017 179.017 177.454 1.563 RESID 27 (V): CA 65.332 65.332 66.215 -0.883 RESID 27 (V): H 7.267 7.267 7.348 -0.081 RESID 28 (E): N 120.013 120.013 118.572 1.441 RESID 28 (E): C 178.548 178.548 179.269 -0.721 RESID 28 (E): CA 58.829 58.829 59.339 -0.510 RESID 28 (E): CB 28.996 28.996 29.578 -0.581 RESID 28 (E): H 8.152 8.152 7.472 0.680 RESID 29 (E): N 116.341 116.341 117.737 -1.396 RESID 29 (E): C 178.425 178.425 178.631 -0.206 RESID 29 (E): CA 58.074 58.074 57.846 0.228 RESID 29 (E): CB 29.963 29.963 30.323 -0.360 RESID 29 (E): H 8.016 8.016 8.049 -0.033 RESID 30 (K): N 115.917 115.917 119.783 -3.866 RESID 30 (K): C 176.723 176.723 175.746 0.977 RESID 30 (K): CA 54.979 54.979 54.129 0.850 RESID 30 (K): CB 31.428 31.428 30.231 1.197 RESID 30 (K): H 8.305 8.305 8.294 0.011 RESID 31 (A): N 123.568 123.568 123.439 0.129 RESID 31 (A): C 174.002 174.002 176.857 -2.855 RESID 31 (A): CA 52.659 52.659 54.511 -1.852 RESID 31 (A): CB 16.561 16.561 18.507 -1.946 RESID 31 (A): H 7.776 7.776 7.316 0.460 RESID 32 (F): N 113.734 113.734 116.338 -2.604 RESID 32 (F): C 174.655 174.655 174.751 -0.096 RESID 32 (F): CA 57.609 57.609 56.257 1.352 RESID 32 (F): CB 36.684 36.684 38.337 -1.653 RESID 32 (F): H 7.165 7.165 8.199 -1.034 RESID 33 (S): N 114.771 114.771 117.511 -2.740 RESID 33 (S): C 173.330 173.330 174.816 -1.486 RESID 33 (S): CA 56.575 56.575 56.193 0.382 RESID 33 (S): CB 62.710 62.710 64.396 -1.686 RESID 33 (S): H 7.103 7.103 7.590 -0.487 RESID 34 (P): C 178.587 178.587 178.043 0.544 RESID 34 (P): CA 65.758 65.758 65.142 0.616 RESID 34 (P): CB 30.853 30.853 31.792 -0.939 RESID 35 (E): N 116.146 116.146 118.002 -1.856 RESID 35 (E): C 177.344 177.344 178.650 -1.306 RESID 35 (E): CA 58.325 58.325 58.888 -0.563 RESID 35 (E): CB 28.896 28.896 29.246 -0.350 RESID 35 (E): H 8.524 8.524 7.747 0.777 RESID 36 (V): N 117.234 117.234 119.355 -2.121 RESID 36 (V): C 176.812 176.812 177.750 -0.938 RESID 36 (V): CA 64.662 64.662 66.421 -1.759 RESID 36 (V): CB 30.815 30.815 31.642 -0.827 RESID 36 (V): H 8.182 8.182 7.892 0.290 RESID 37 (I): N 119.576 119.576 120.317 -0.741 RESID 37 (I): C 175.364 175.364 174.887 0.477 RESID 37 (I): CA 67.294 67.294 67.241 0.053 RESID 37 (I): CB 34.073 34.073 35.554 -1.481 RESID 37 (I): H 7.438 7.438 7.545 -0.107 RESID 38 (P): C 180.208 180.208 179.074 1.134 RESID 38 (P): CA 64.949 64.949 66.196 -1.247 RESID 38 (P): CB 29.647 29.647 31.658 -2.011 RESID 39 (M): N 116.366 116.366 116.941 -0.575 RESID 39 (M): C 177.328 177.328 178.347 -1.019 RESID 39 (M): CA 57.774 57.774 59.838 -2.064 RESID 39 (M): CB 31.107 31.107 32.664 -1.557 RESID 39 (M): H 7.018 7.018 7.488 -0.470 RESID 40 (F): N 120.980 120.980 120.696 0.284 RESID 40 (F): C 178.739 178.739 177.370 1.369 RESID 40 (F): CA 61.458 61.458 61.431 0.027 RESID 40 (F): CB 37.615 37.615 38.986 -1.371 RESID 40 (F): H 8.748 8.748 8.909 -0.161 RESID 41 (S): N 114.837 114.837 116.789 -1.952 RESID 41 (S): C 175.784 175.784 176.509 -0.725 RESID 41 (S): CA 61.979 61.979 61.503 0.476 RESID 41 (S): H 8.327 8.327 8.184 0.143 RESID 42 (A): N 122.409 122.409 125.347 -2.938 RESID 42 (A): C 180.423 180.423 180.228 0.195 RESID 42 (A): CA 54.191 54.191 54.648 -0.457 RESID 42 (A): CB 17.418 17.418 18.565 -1.147 RESID 42 (A): H 7.703 7.703 7.571 0.132 RESID 43 (L): C 176.663 176.663 178.256 -1.593 RESID 43 (L): CA 55.701 55.701 56.933 -1.232 RESID 44 (S): N 109.630 109.630 111.480 -1.850 RESID 44 (S): C 174.789 174.789 174.508 0.281 RESID 44 (S): CA 57.060 57.060 57.501 -0.441 RESID 44 (S): CB 62.801 62.801 63.017 -0.216 RESID 44 (S): H 7.083 7.083 7.544 -0.461 RESID 45 (E): N 125.573 125.573 122.690 2.883 RESID 45 (E): C 178.209 178.209 177.436 0.773 RESID 45 (E): CA 57.828 57.828 57.363 0.465 RESID 45 (E): CB 28.286 28.286 29.019 -0.733 RESID 45 (E): H 7.005 7.005 7.245 -0.240 RESID 46 (G): N 115.883 115.883 110.829 5.054 RESID 46 (G): C 174.335 174.335 173.948 0.387 RESID 46 (G): CA 45.438 45.438 45.215 0.223 RESID 46 (G): H 9.218 9.218 8.613 0.605 RESID 47 (A): N 120.289 120.289 124.528 -4.239 RESID 47 (A): C 178.457 178.457 177.233 1.224 RESID 47 (A): CA 52.699 52.699 52.017 0.682 RESID 47 (A): CB 19.300 19.300 19.372 -0.072 RESID 47 (A): H 7.425 7.425 7.451 -0.026 RESID 48 (T): N 109.456 109.456 115.400 -5.944 RESID 48 (T): C 174.625 174.625 174.566 0.059 RESID 48 (T): CA 59.497 59.497 59.574 -0.077 RESID 48 (T): CB 68.913 68.913 68.615 0.298 RESID 48 (T): H 8.714 8.714 8.097 0.617 RESID 49 (P): C 176.943 176.943 178.433 -1.490 RESID 49 (P): CA 66.751 66.751 66.274 0.477 RESID 49 (P): CB 29.736 29.736 31.551 -1.815 RESID 50 (Q): N 116.430 116.430 117.418 -0.988 RESID 50 (Q): C 178.919 178.919 177.754 1.165 RESID 50 (Q): CA 59.693 59.693 59.002 0.691 RESID 50 (Q): CB 28.084 28.084 27.950 0.134 RESID 50 (Q): H 8.343 8.343 7.904 0.439 RESID 51 (D): N 120.777 120.777 120.571 0.206 RESID 51 (D): C 178.224 178.224 179.096 -0.872 RESID 51 (D): CA 57.243 57.243 57.301 -0.058 RESID 51 (D): CB 40.659 40.659 40.473 0.186 RESID 51 (D): H 7.911 7.911 7.675 0.236 RESID 52 (L): N 120.348 120.348 119.790 0.558 RESID 52 (L): C 178.982 178.982 179.035 -0.053 RESID 52 (L): CA 57.719 57.719 58.156 -0.437 RESID 52 (L): CB 39.370 39.370 41.752 -2.382 RESID 52 (L): H 8.047 8.047 8.279 -0.232 RESID 53 (N): N 118.184 118.184 117.213 0.971 RESID 53 (N): C 178.149 178.149 177.553 0.596 RESID 53 (N): CA 56.040 56.040 56.048 -0.008 RESID 53 (N): CB 36.716 36.716 38.532 -1.816 RESID 53 (N): H 8.598 8.598 8.383 0.215 RESID 54 (T): N 120.221 120.221 118.444 1.777 RESID 54 (T): C 177.093 177.093 176.392 0.701 RESID 54 (T): CA 66.747 66.747 66.728 0.019 RESID 54 (T): CB 67.605 67.605 68.902 -1.297 RESID 54 (T): H 8.376 8.376 8.007 0.369 RESID 55 (M): N 120.351 120.351 120.019 0.332 RESID 55 (M): C 179.471 179.471 179.069 0.402 RESID 55 (M): CA 59.922 59.922 59.784 0.138 RESID 55 (M): CB 32.091 32.091 32.510 -0.419 RESID 55 (M): H 7.899 7.899 7.930 -0.031 RESID 56 (L): N 121.056 121.056 119.215 1.841 RESID 56 (L): C 178.977 178.977 179.374 -0.397 RESID 56 (L): CA 57.792 57.792 57.566 0.226 RESID 56 (L): CB 40.223 40.223 41.474 -1.251 RESID 56 (L): H 8.531 8.531 8.008 0.523 RESID 57 (N): N 116.462 116.462 118.264 -1.802 RESID 57 (N): C 177.102 177.102 177.648 -0.546 RESID 57 (N): CA 54.773 54.773 56.428 -1.655 RESID 57 (N): CB 37.592 37.592 38.168 -0.576 RESID 57 (N): H 8.376 8.376 8.631 -0.255 RESID 58 (T): N 111.759 111.759 115.885 -4.126 RESID 58 (T): C 174.958 174.958 175.667 -0.709 RESID 58 (T): CA 63.640 63.640 65.276 -1.636 RESID 58 (T): CB 69.069 69.069 69.263 -0.193 RESID 58 (T): H 7.485 7.485 7.760 -0.275 RESID 59 (V): N 120.111 120.111 115.131 4.980 RESID 59 (V): C 175.994 175.994 176.746 -0.752 RESID 59 (V): CA 62.564 62.564 60.631 1.933 RESID 59 (V): CB 30.523 30.523 31.494 -0.971 RESID 59 (V): H 7.304 7.304 7.550 -0.246 RESID 60 (G): N 113.268 113.268 111.049 2.219 RESID 60 (G): C 174.472 174.472 175.249 -0.777 RESID 60 (G): CA 44.892 44.892 47.306 -2.414 RESID 60 (G): H 8.192 8.192 7.501 0.691 RESID 61 (G): N 108.982 108.982 108.551 0.431 RESID 61 (G): C 173.931 173.931 175.411 -1.480 RESID 61 (G): CA 44.891 44.891 45.975 -1.084 RESID 61 (G): H 8.208 8.208 8.386 -0.178 RESID 62 (H): N 119.366 119.366 121.893 -2.527 RESID 62 (H): CA 55.375 55.375 55.877 -0.502 RESID 62 (H): CB 28.338 28.338 27.885 0.453 RESID 62 (H): H 8.250 8.250 7.763 0.487 RESID 63 (Q): N 120.109 120.109 125.995 -5.886 RESID 63 (Q): C 178.616 178.616 177.171 1.445 RESID 63 (Q): CA 60.120 60.120 59.694 0.426 RESID 63 (Q): CB 27.520 27.520 28.896 -1.376 RESID 63 (Q): H 8.314 8.314 7.941 0.373 RESID 64 (A): N 122.074 122.074 121.571 0.503 RESID 64 (A): C 180.645 180.645 179.111 1.534 RESID 64 (A): CA 54.781 54.781 54.767 0.014 RESID 64 (A): CB 16.830 16.830 17.837 -1.006 RESID 64 (A): H 8.641 8.641 8.534 0.106 RESID 65 (A): N 122.037 122.037 121.736 0.301 RESID 65 (A): C 179.165 179.165 179.211 -0.046 RESID 65 (A): CA 54.300 54.300 54.993 -0.693 RESID 65 (A): CB 17.403 17.403 18.559 -1.156 RESID 65 (A): H 7.947 7.947 8.256 -0.309 RESID 66 (M): N 115.905 115.905 118.782 -2.877 RESID 66 (M): C 179.427 179.427 178.248 1.179 RESID 66 (M): CA 56.210 56.210 58.117 -1.907 RESID 66 (M): CB 29.680 29.680 31.964 -2.284 RESID 66 (M): H 8.328 8.328 8.503 -0.175 RESID 67 (Q): N 120.620 120.620 119.694 0.926 RESID 67 (Q): C 178.381 178.381 178.407 -0.026 RESID 67 (Q): CA 58.494 58.494 58.827 -0.333 RESID 67 (Q): CB 26.902 26.902 28.205 -1.303 RESID 67 (Q): H 8.177 8.177 8.189 -0.012 RESID 68 (M): N 119.708 119.708 118.638 1.070 RESID 68 (M): C 179.669 179.669 178.900 0.769 RESID 68 (M): CA 58.422 58.422 57.498 0.924 RESID 68 (M): CB 31.717 31.717 31.965 -0.248 RESID 68 (M): H 7.565 7.565 7.712 -0.147 RESID 69 (L): N 123.233 123.233 120.122 3.111 RESID 69 (L): C 178.454 178.454 178.966 -0.512 RESID 69 (L): CA 58.509 58.509 58.098 0.411 RESID 69 (L): CB 40.712 40.712 41.136 -0.424 RESID 69 (L): H 8.292 8.292 8.499 -0.207 RESID 70 (K): N 119.545 119.545 120.309 -0.764 RESID 70 (K): C 178.891 178.891 178.648 0.243 RESID 70 (K): CA 59.369 59.369 60.115 -0.746 RESID 70 (K): CB 30.800 30.800 32.316 -1.516 RESID 70 (K): H 8.309 8.309 8.353 -0.044 RESID 71 (E): N 119.052 119.052 118.022 1.030 RESID 71 (E): C 179.463 179.463 179.380 0.083 RESID 71 (E): CA 59.085 59.085 59.452 -0.367 RESID 71 (E): CB 28.395 28.395 29.540 -1.145 RESID 71 (E): H 8.167 8.167 7.978 0.189 RESID 72 (T): N 117.959 117.959 117.350 0.609 RESID 72 (T): C 175.916 175.916 176.638 -0.722 RESID 72 (T): CA 66.929 66.929 66.953 -0.024 RESID 72 (T): CB 68.245 68.245 68.633 -0.388 RESID 72 (T): H 7.798 7.798 7.741 0.057 RESID 73 (I): N 122.304 122.304 121.986 0.318 RESID 73 (I): C 176.862 176.862 177.772 -0.910 RESID 73 (I): CA 65.578 65.578 66.106 -0.528 RESID 73 (I): CB 37.005 37.005 37.793 -0.788 RESID 73 (I): H 8.264 8.264 8.697 -0.433 RESID 74 (N): N 116.969 116.969 117.667 -0.698 RESID 74 (N): C 178.642 178.642 177.879 0.763 RESID 74 (N): CA 55.608 55.608 56.139 -0.531 RESID 74 (N): CB 36.993 36.993 37.648 -0.655 RESID 74 (N): H 8.168 8.168 8.618 -0.450 RESID 75 (E): N 122.119 122.119 120.566 1.553 RESID 75 (E): C 179.549 179.549 178.665 0.884 RESID 75 (E): CA 58.922 58.922 59.448 -0.526 RESID 75 (E): CB 28.408 28.408 29.568 -1.160 RESID 75 (E): H 7.917 7.917 7.879 0.038 RESID 76 (E): N 120.864 120.864 119.698 1.166 RESID 76 (E): C 179.419 179.419 178.321 1.098 RESID 76 (E): CA 57.666 57.666 58.616 -0.950 RESID 76 (E): CB 26.090 26.090 28.721 -2.631 RESID 76 (E): H 8.093 8.093 8.107 -0.014 RESID 77 (A): N 124.313 124.313 121.112 3.201 RESID 77 (A): C 178.886 178.886 179.208 -0.322 RESID 77 (A): CA 54.409 54.409 55.029 -0.620 RESID 77 (A): CB 16.646 16.646 18.244 -1.598 RESID 77 (A): H 8.252 8.252 8.002 0.250 RESID 78 (A): N 119.677 119.677 120.722 -1.045 RESID 78 (A): C 181.363 181.363 179.296 2.067 RESID 78 (A): CA 54.216 54.216 54.782 -0.566 RESID 78 (A): CB 16.780 16.780 18.261 -1.480 RESID 78 (A): H 7.448 7.448 7.694 -0.246 RESID 79 (E): N 121.439 121.439 119.653 1.786 RESID 79 (E): C 178.435 178.435 178.488 -0.053 RESID 79 (E): CA 58.108 58.108 58.888 -0.780 RESID 79 (E): CB 28.086 28.086 29.712 -1.627 RESID 79 (E): H 7.703 7.703 7.589 0.114 RESID 80 (W): N 121.542 121.542 121.444 0.098 RESID 80 (W): C 179.638 179.638 178.514 1.124 RESID 80 (W): CA 61.332 61.332 60.428 0.904 RESID 80 (W): CB 28.839 28.839 29.792 -0.953 RESID 80 (W): H 8.403 8.403 8.766 -0.363 RESID 81 (D): N 120.032 120.032 117.116 2.916 RESID 81 (D): C 178.560 178.560 178.559 0.001 RESID 81 (D): CA 57.136 57.136 57.058 0.078 RESID 81 (D): CB 38.998 38.998 39.999 -1.001 RESID 81 (D): H 8.160 8.160 8.185 -0.025 RESID 82 (R): N 121.010 121.010 119.653 1.357 RESID 82 (R): C 178.218 178.218 178.225 -0.007 RESID 82 (R): CA 58.773 58.773 57.987 0.786 RESID 82 (R): CB 29.634 29.634 29.805 -0.171 RESID 82 (R): H 7.773 7.773 7.360 0.413 RESID 83 (L): N 117.073 117.073 118.116 -1.043 RESID 83 (L): C 176.303 176.303 177.368 -1.065 RESID 83 (L): CA 54.728 54.728 55.915 -1.187 RESID 83 (L): CB 41.595 41.595 42.312 -0.717 RESID 83 (L): H 7.524 7.524 7.761 -0.237 RESID 84 (H): N 117.332 117.332 115.317 2.015 RESID 84 (H): CA 52.667 52.667 52.444 0.223 RESID 84 (H): CB 26.492 26.492 28.980 -2.487 RESID 84 (H): H 7.605 7.605 7.790 -0.185 RESID 85 (P): C 177.121 177.121 177.060 0.061 RESID 85 (P): CA 62.693 62.693 62.795 -0.102 RESID 85 (P): CB 30.970 30.970 32.388 -1.418 RESID 86 (V): N 121.026 121.026 119.880 1.146 RESID 86 (V): C 176.285 176.285 175.956 0.329 RESID 86 (V): CA 61.702 61.702 62.541 -0.839 RESID 86 (V): CB 31.980 31.980 32.340 -0.360 RESID 86 (V): H 8.128 8.128 8.123 0.005 RESID 87 (H): N 125.331 125.331 126.543 -1.212 RESID 87 (H): CA 55.413 55.413 55.642 -0.229 RESID 87 (H): CB 29.192 29.192 31.434 -2.243 RESID 87 (H): H 8.764 8.764 8.805 -0.041 RESID 88 (A): N 127.669 127.669 128.928 -1.259 RESID 88 (A): C 177.486 177.486 178.181 -0.695 RESID 88 (A): CA 51.838 51.838 52.325 -0.486 RESID 88 (A): CB 18.382 18.382 18.621 -0.239 RESID 88 (A): H 8.390 8.390 8.515 -0.125 RESID 89 (G): N 109.329 109.329 108.022 1.307 RESID 89 (G): C 171.236 171.236 172.603 -1.367 RESID 89 (G): CA 43.948 43.948 44.100 -0.152 RESID 89 (G): H 7.941 7.941 7.216 0.725 RESID 90 (P): C 176.958 176.958 176.287 0.671 RESID 90 (P): CA 62.511 62.511 62.458 0.053 RESID 90 (P): CB 31.228 31.228 32.431 -1.202 RESID 91 (I): N 122.182 122.182 121.523 0.659 RESID 91 (I): C 175.783 175.783 176.252 -0.469 RESID 91 (I): CA 59.715 59.715 59.519 0.196 RESID 91 (I): CB 37.690 37.690 37.297 0.393 RESID 91 (I): H 8.241 8.241 8.172 0.069 RESID 92 (A): N 130.752 130.752 130.549 0.203 RESID 92 (A): C 175.049 175.049 176.903 -1.854 RESID 92 (A): CA 50.053 50.053 50.893 -0.840 RESID 92 (A): CB 17.025 17.025 18.516 -1.491 RESID 92 (A): H 8.263 8.263 8.372 -0.109 RESID 93 (P): C 178.175 178.175 177.061 1.114 RESID 93 (P): CA 63.531 63.531 64.534 -1.003 RESID 93 (P): CB 30.598 30.598 31.855 -1.256 RESID 94 (G): N 112.274 112.274 103.828 8.446 RESID 94 (G): C 174.269 174.269 173.789 0.480 RESID 94 (G): CA 44.950 44.950 44.863 0.087 RESID 94 (G): H 8.613 8.613 8.075 0.538 RESID 95 (Q): N 120.049 120.049 119.052 0.997 RESID 95 (Q): C 175.195 175.195 175.363 -0.168 RESID 95 (Q): CA 54.181 54.181 54.608 -0.427 RESID 95 (Q): CB 28.964 28.964 31.004 -2.040 RESID 95 (Q): H 7.788 7.788 7.787 0.001 RESID 96 (M): N 121.542 121.542 119.589 1.953 RESID 96 (M): C 176.075 176.075 175.658 0.417 RESID 96 (M): CA 54.302 54.302 54.451 -0.149 RESID 96 (M): CB 33.487 33.487 34.762 -1.275 RESID 96 (M): H 8.414 8.414 8.241 0.173 RESID 97 (R): N 123.895 123.895 124.598 -0.703 RESID 97 (R): C 174.886 174.886 176.010 -1.124 RESID 97 (R): CA 54.851 54.851 56.310 -1.459 RESID 97 (R): CB 29.102 29.102 31.301 -2.199 RESID 97 (R): H 8.668 8.668 8.544 0.124 RESID 98 (E): N 123.454 123.454 125.845 -2.391 RESID 98 (E): C 174.698 174.698 175.157 -0.459 RESID 98 (E): CA 53.934 53.934 54.517 -0.584 RESID 98 (E): CB 28.870 28.870 29.258 -0.387 RESID 98 (E): H 8.640 8.640 8.646 -0.006 RESID 99 (P): C 177.310 177.310 175.954 1.356 RESID 99 (P): CA 62.255 62.255 62.208 0.047 RESID 100 (R): N 122.249 122.249 121.522 0.727 RESID 100 (R): C 178.541 178.541 177.993 0.548 RESID 100 (R): CA 52.791 52.791 55.146 -2.355 RESID 100 (R): CB 29.651 29.651 32.741 -3.090 RESID 100 (R): H 9.705 9.705 8.540 1.165 RESID 101 (G): N 117.171 117.171 108.343 8.828 RESID 101 (G): C 176.082 176.082 175.837 0.245 RESID 101 (G): CA 47.978 47.978 47.778 0.200 RESID 101 (G): H 11.576 11.576 9.160 2.416 RESID 102 (S): N 115.107 115.107 114.900 0.207 RESID 102 (S): C 176.928 176.928 176.564 0.364 RESID 102 (S): CA 60.505 60.505 60.575 -0.070 RESID 102 (S): CB 61.273 61.273 62.550 -1.277 RESID 102 (S): H 9.200 9.200 8.558 0.642 RESID 103 (D): N 123.327 123.327 123.268 0.059 RESID 103 (D): C 179.792 179.792 178.045 1.747 RESID 103 (D): CA 56.436 56.436 57.140 -0.704 RESID 103 (D): CB 40.660 40.660 40.481 0.179 RESID 103 (D): H 7.313 7.313 7.397 -0.084 RESID 104 (I): N 126.089 126.089 119.126 6.963 RESID 104 (I): C 172.708 172.708 176.491 -3.783 RESID 104 (I): CA 65.268 65.268 64.077 1.191 RESID 104 (I): CB 35.733 35.733 37.597 -1.864 RESID 104 (I): H 7.376 7.376 7.554 -0.178 RESID 105 (A): N 112.574 112.574 118.213 -5.639 RESID 105 (A): C 177.245 177.245 177.551 -0.306 RESID 105 (A): CA 50.158 50.158 51.600 -1.442 RESID 105 (A): CB 17.583 17.583 19.113 -1.530 RESID 105 (A): H 6.905 6.905 7.548 -0.643 RESID 106 (G): N 102.545 102.545 106.665 -4.120 RESID 106 (G): C 173.806 173.806 175.685 -1.879 RESID 106 (G): CA 44.935 44.935 45.943 -1.008 RESID 106 (G): H 6.901 6.901 7.320 -0.419 RESID 107 (T): N 113.545 113.545 112.751 0.794 RESID 107 (T): C 176.994 176.994 175.792 1.202 RESID 107 (T): CA 63.491 63.491 64.490 -0.999 RESID 107 (T): CB 68.163 68.163 68.819 -0.656 RESID 107 (T): H 8.167 8.167 7.887 0.280 RESID 108 (T): N 106.587 106.587 112.407 -5.820 RESID 108 (T): C 173.286 173.286 174.058 -0.772 RESID 108 (T): CA 60.644 60.644 61.798 -1.154 RESID 108 (T): CB 68.841 68.841 69.704 -0.863 RESID 108 (T): H 7.078 7.078 7.607 -0.529 RESID 109 (S): N 112.545 112.545 117.431 -4.886 RESID 109 (S): C 174.072 174.072 173.461 0.611 RESID 109 (S): CA 53.759 53.759 57.151 -3.392 RESID 109 (S): CB 65.925 65.925 65.329 0.596 RESID 109 (S): H 7.063 7.063 7.822 -0.759 RESID 110 (T): N 113.000 113.000 114.624 -1.624 RESID 110 (T): C 175.876 175.876 175.569 0.307 RESID 110 (T): CA 59.109 59.109 60.549 -1.440 RESID 110 (T): CB 70.769 70.769 70.093 0.676 RESID 110 (T): H 8.787 8.787 8.679 0.108 RESID 111 (L): N 122.955 122.955 123.623 -0.668 RESID 111 (L): C 178.190 178.190 178.487 -0.297 RESID 111 (L): CA 57.509 57.509 58.363 -0.854 RESID 111 (L): CB 39.984 39.984 41.301 -1.317 RESID 111 (L): H 8.744 8.744 8.484 0.260 RESID 112 (Q): N 116.038 116.038 118.498 -2.460 RESID 112 (Q): C 179.694 179.694 178.101 1.593 RESID 112 (Q): CA 59.104 59.104 58.993 0.111 RESID 112 (Q): CB 26.831 26.831 27.877 -1.046 RESID 112 (Q): H 8.087 8.087 8.872 -0.785 RESID 113 (E): N 121.141 121.141 119.516 1.625 RESID 113 (E): C 177.739 177.739 179.008 -1.269 RESID 113 (E): CA 58.363 58.363 59.093 -0.730 RESID 113 (E): CB 28.268 28.268 29.159 -0.891 RESID 113 (E): H 7.597 7.597 7.651 -0.054 RESID 114 (Q): N 118.191 118.191 119.291 -1.100 RESID 114 (Q): C 178.242 178.242 178.482 -0.240 RESID 114 (Q): CA 59.584 59.584 59.445 0.139 RESID 114 (Q): CB 26.944 26.944 28.852 -1.908 RESID 114 (Q): H 7.939 7.939 8.156 -0.217 RESID 115 (I): N 118.450 118.450 119.622 -1.172 RESID 115 (I): C 179.560 179.560 178.458 1.102 RESID 115 (I): CA 65.128 65.128 63.900 1.228 RESID 115 (I): CB 37.374 37.374 36.794 0.580 RESID 115 (I): H 8.568 8.568 8.639 -0.071 RESID 116 (G): N 111.333 111.333 108.114 3.219 RESID 116 (G): C 176.068 176.068 176.784 -0.716 RESID 116 (G): CA 46.753 46.753 46.896 -0.143 RESID 116 (G): H 8.096 8.096 8.252 -0.156 RESID 117 (W): N 121.898 121.898 123.145 -1.247 RESID 117 (W): C 178.922 178.922 178.662 0.260 RESID 117 (W): CA 61.621 61.621 58.928 2.693 RESID 117 (W): CB 26.857 26.857 29.075 -2.218 RESID 117 (W): H 8.209 8.209 8.012 0.197 RESID 118 (M): N 116.542 116.542 117.519 -0.977 RESID 118 (M): C 177.388 177.388 177.438 -0.050 RESID 118 (M): CA 59.236 59.236 58.106 1.130 RESID 118 (M): CB 33.926 33.926 32.772 1.154 RESID 118 (M): H 8.444 8.444 8.391 0.053 RESID 119 (T): N 105.059 105.059 108.929 -3.870 RESID 119 (T): C 173.698 173.698 174.523 -0.825 RESID 119 (T): CA 60.733 60.733 61.573 -0.840 RESID 119 (T): CB 69.513 69.513 69.214 0.299 RESID 119 (T): H 7.846 7.846 7.806 0.040 RESID 120 (H): N 123.771 123.771 123.169 0.602 RESID 120 (H): CA 56.833 56.833 57.898 -1.065 RESID 120 (H): CB 28.064 28.064 31.336 -3.272 RESID 120 (H): H 7.164 7.164 7.514 -0.350 RESID 121 (N): N 119.903 119.903 120.585 -0.682 RESID 121 (N): C 172.676 172.676 173.495 -0.819 RESID 121 (N): CA 48.856 48.856 50.380 -1.524 RESID 121 (N): CB 39.097 39.097 38.085 1.012 RESID 121 (N): H 7.343 7.343 7.489 -0.146 RESID 123 (P): C 177.534 177.534 176.339 1.195 RESID 123 (P): CA 63.741 63.741 62.829 0.912 RESID 123 (P): CB 31.775 31.775 32.181 -0.406 RESID 124 (I): N 122.849 122.849 122.127 0.722 RESID 124 (I): C 176.283 176.283 174.812 1.471 RESID 124 (I): CA 58.730 58.730 57.252 1.478 RESID 124 (I): CB 37.233 37.233 38.084 -0.851 RESID 124 (I): H 8.169 8.169 8.641 -0.472 RESID 125 (P): C 176.868 176.868 177.879 -1.011 RESID 125 (P): CA 62.385 62.385 62.171 0.214 RESID 125 (P): CB 27.782 27.782 29.730 -1.948 RESID 126 (V): N 116.294 116.294 119.006 -2.712 RESID 126 (V): C 176.590 176.590 177.154 -0.564 RESID 126 (V): CA 65.363 65.363 65.843 -0.480 RESID 126 (V): CB 29.835 29.835 30.673 -0.838 RESID 126 (V): H 8.970 8.970 8.281 0.689 RESID 127 (G): N 106.447 106.447 108.854 -2.407 RESID 127 (G): C 174.703 174.703 175.365 -0.662 RESID 127 (G): CA 46.749 46.749 47.292 -0.543 RESID 127 (G): H 7.652 7.652 7.752 -0.100 RESID 128 (E): N 121.623 121.623 122.055 -0.432 RESID 128 (E): C 179.564 179.564 178.815 0.749 RESID 128 (E): CA 57.803 57.803 59.001 -1.198 RESID 128 (E): CB 28.431 28.431 29.512 -1.081 RESID 128 (E): H 7.487 7.487 7.605 -0.118 RESID 129 (I): N 121.512 121.512 120.137 1.375 RESID 129 (I): C 176.160 176.160 177.254 -1.094 RESID 129 (I): CA 64.812 64.812 65.012 -0.200 RESID 129 (I): CB 37.048 37.048 37.694 -0.646 RESID 129 (I): H 7.989 7.989 8.005 -0.016 RESID 130 (Y): N 117.173 117.173 119.339 -2.166 RESID 130 (Y): C 178.253 178.253 177.005 1.248 RESID 130 (Y): CA 55.781 55.781 59.669 -3.888 RESID 130 (Y): CB 35.821 35.821 37.703 -1.882 RESID 130 (Y): H 7.165 7.165 7.609 -0.444 RESID 131 (K): N 116.783 116.783 119.402 -2.619 RESID 131 (K): C 177.704 177.704 178.571 -0.867 RESID 131 (K): CA 59.987 59.987 59.694 0.293 RESID 131 (K): CB 31.065 31.065 32.141 -1.076 RESID 131 (K): H 7.893 7.893 7.784 0.109 RESID 132 (R): N 118.109 118.109 119.595 -1.486 RESID 132 (R): C 179.163 179.163 178.735 0.428 RESID 132 (R): CA 59.443 59.443 59.579 -0.136 RESID 132 (R): CB 28.311 28.311 30.023 -1.712 RESID 132 (R): H 7.444 7.444 7.784 -0.340 RESID 133 (W): N 122.208 122.208 118.336 3.872 RESID 133 (W): C 178.412 178.412 179.016 -0.604 RESID 133 (W): CA 57.982 57.982 58.568 -0.586 RESID 133 (W): CB 28.473 28.473 28.427 0.046 RESID 133 (W): H 7.848 7.848 7.564 0.284 RESID 134 (I): N 119.377 119.377 120.105 -0.728 RESID 134 (I): C 178.229 178.229 178.287 -0.058 RESID 134 (I): CA 64.967 64.967 65.744 -0.777 RESID 134 (I): CB 36.899 36.899 37.468 -0.569 RESID 134 (I): H 8.366 8.366 7.865 0.501 RESID 135 (I): N 121.583 121.583 120.032 1.551 RESID 135 (I): C 178.458 178.458 178.085 0.373 RESID 135 (I): CA 65.759 65.759 65.419 0.340 RESID 135 (I): CB 36.560 36.560 37.644 -1.084 RESID 135 (I): H 8.721 8.721 8.156 0.565 RESID 136 (L): N 122.910 122.910 120.925 1.985 RESID 136 (L): C 180.667 180.667 179.148 1.519 RESID 136 (L): CA 58.390 58.390 57.817 0.573 RESID 136 (L): CB 40.278 40.278 40.720 -0.442 RESID 136 (L): H 8.195 8.195 8.276 -0.081 RESID 137 (G): N 108.295 108.295 106.918 1.377 RESID 137 (G): C 175.559 175.559 176.358 -0.799 RESID 137 (G): CA 47.061 47.061 47.164 -0.103 RESID 137 (G): H 8.105 8.105 8.017 0.088 RESID 138 (L): N 123.082 123.082 122.608 0.474 RESID 138 (L): C 178.850 178.850 178.671 0.179 RESID 138 (L): CA 57.568 57.568 57.766 -0.198 RESID 138 (L): CB 40.986 40.986 41.573 -0.587 RESID 138 (L): H 9.333 9.333 8.342 0.991 RESID 139 (N): N 117.938 117.938 117.382 0.556 RESID 139 (N): C 177.742 177.742 178.284 -0.542 RESID 139 (N): CA 56.583 56.583 56.141 0.442 RESID 139 (N): CB 38.574 38.574 38.189 0.385 RESID 139 (N): H 8.607 8.607 8.339 0.268 RESID 140 (K): N 119.634 119.634 120.727 -1.093 RESID 140 (K): C 178.941 178.941 178.413 0.528 RESID 140 (K): CA 59.532 59.532 59.444 0.088 RESID 140 (K): CB 31.590 31.590 32.347 -0.757 RESID 140 (K): H 7.489 7.489 7.559 -0.070 RESID 141 (I): N 120.495 120.495 120.103 0.392 RESID 141 (I): C 178.242 178.242 177.890 0.352 RESID 141 (I): CA 64.715 64.715 65.350 -0.635 RESID 141 (I): CB 37.361 37.361 38.019 -0.658 RESID 141 (I): H 7.820 7.820 7.966 -0.146 RESID 142 (V): N 118.963 118.963 118.118 0.845 RESID 142 (V): C 178.837 178.837 177.114 1.723 RESID 142 (V): CA 65.102 65.102 65.603 -0.501 RESID 142 (V): CB 30.802 30.802 31.172 -0.370 RESID 142 (V): H 8.420 8.420 8.253 0.167 RESID 143 (R): N 118.110 118.110 117.880 0.230 RESID 143 (R): C 177.905 177.905 177.903 0.002 RESID 143 (R): CA 58.020 58.020 58.320 -0.300 RESID 143 (R): CB 29.103 29.103 30.259 -1.156 RESID 143 (R): H 7.513 7.513 7.933 -0.420 RESID 144 (M): N 118.063 118.063 117.895 0.168 RESID 144 (M): CA 57.002 57.002 56.373 0.628 RESID 144 (M): CB 31.937 31.937 33.901 -1.964 RESID 144 (M): H 7.708 7.708 7.631 0.077 RESID 150 (I): C 175.950 175.950 177.203 -1.253 RESID 150 (I): CA 54.937 54.937 64.252 -9.315 RESID 151 (L): N 121.739 121.739 122.866 -1.127 RESID 151 (L): C 179.081 179.081 176.626 2.455 RESID 151 (L): CA 57.887 57.887 57.938 -0.051 RESID 151 (L): CB 40.276 40.276 41.712 -1.436 RESID 151 (L): H 8.088 8.088 8.462 -0.374 RESID 152 (D): N 116.919 116.919 114.543 2.376 RESID 152 (D): CA 54.733 54.733 53.266 1.467 RESID 152 (D): CB 37.577 37.577 40.144 -2.567 RESID 152 (D): H 8.280 8.280 8.451 -0.171 RESID 154 (R): C 175.767 175.767 175.280 0.487 RESID 154 (R): CA 53.765 53.765 54.562 -0.797 RESID 154 (R): CB 31.828 31.828 33.328 -1.500 RESID 155 (Q): N 127.597 127.597 126.207 1.390 RESID 155 (Q): C 177.138 177.138 175.304 1.834 RESID 155 (Q): CA 55.402 55.402 55.956 -0.554 RESID 155 (Q): CB 26.369 26.369 29.482 -3.112 RESID 155 (Q): H 7.702 7.702 7.780 -0.078 RESID 156 (G): N 116.971 116.971 112.707 4.264 RESID 156 (G): C 173.487 173.487 175.029 -1.542 RESID 156 (G): CA 44.620 44.620 43.040 1.580 RESID 156 (G): H 9.766 9.766 8.492 1.274 RESID 157 (P): C 177.024 177.024 176.945 0.079 RESID 157 (P): CA 65.236 65.236 64.665 0.572 RESID 158 (K): N 115.398 115.398 115.037 0.361 RESID 158 (K): C 175.647 175.647 175.670 -0.023 RESID 158 (K): CA 53.552 53.552 54.986 -1.434 RESID 158 (K): CB 31.288 31.288 32.438 -1.150 RESID 158 (K): H 8.449 8.449 8.040 0.409 RESID 159 (E): N 126.015 126.015 123.349 2.666 RESID 159 (E): C 174.613 174.613 174.733 -0.120 RESID 159 (E): CA 53.094 53.094 53.725 -0.631 RESID 159 (E): CB 30.960 30.960 29.810 1.150 RESID 159 (E): H 6.965 6.965 7.558 -0.593 RESID 160 (P): C 177.549 177.549 177.244 0.305 RESID 160 (P): CA 62.981 62.981 63.267 -0.287 RESID 160 (P): CB 31.569 31.569 32.194 -0.625 RESID 161 (F): N 128.330 128.330 125.713 2.617 RESID 161 (F): C 176.802 176.802 177.125 -0.323 RESID 161 (F): CA 62.509 62.509 62.292 0.217 RESID 161 (F): CB 38.425 38.425 39.773 -1.348 RESID 161 (F): H 9.365 9.365 9.138 0.227 RESID 162 (R): N 115.935 115.935 118.869 -2.934 RESID 162 (R): C 177.306 177.306 177.905 -0.599 RESID 162 (R): CA 59.309 59.309 59.320 -0.011 RESID 162 (R): CB 28.973 28.973 29.510 -0.537 RESID 162 (R): H 8.955 8.955 8.308 0.647 RESID 163 (D): N 119.341 119.341 119.201 0.140 RESID 163 (D): C 178.200 178.200 177.897 0.303 RESID 163 (D): CA 56.673 56.673 56.684 -0.011 RESID 163 (D): CB 39.404 39.404 40.759 -1.355 RESID 163 (D): H 6.915 6.915 7.679 -0.764 RESID 164 (Y): N 124.517 124.517 121.511 3.006 RESID 164 (Y): C 176.010 176.010 177.110 -1.100 RESID 164 (Y): CA 59.022 59.022 61.127 -2.105 RESID 164 (Y): CB 37.334 37.334 38.123 -0.790 RESID 164 (Y): H 7.449 7.449 7.574 -0.125 RESID 165 (V): N 120.308 120.308 118.933 1.375 RESID 165 (V): C 177.809 177.809 177.711 0.098 RESID 165 (V): CA 66.119 66.119 66.787 -0.668 RESID 165 (V): CB 30.516 30.516 31.073 -0.557 RESID 165 (V): H 8.233 8.233 7.964 0.269 RESID 166 (D): N 118.556 118.556 119.448 -0.892 RESID 166 (D): C 178.967 178.967 178.624 0.343 RESID 166 (D): CA 57.397 57.397 57.414 -0.017 RESID 166 (D): CB 40.402 40.402 40.588 -0.186 RESID 166 (D): H 7.477 7.477 7.748 -0.271 RESID 167 (R): N 119.305 119.305 119.412 -0.107 RESID 167 (R): C 179.130 179.130 178.733 0.397 RESID 167 (R): CA 59.632 59.632 58.611 1.021 RESID 167 (R): CB 29.301 29.301 29.784 -0.483 RESID 167 (R): H 7.763 7.763 7.897 -0.134 RESID 168 (F): N 124.615 124.615 121.891 2.724 RESID 168 (F): CA 61.879 61.879 61.651 0.228 RESID 168 (F): H 8.964 8.964 8.569 0.395 RESID 193 (N): C 175.073 175.073 173.875 1.198 RESID 193 (N): CA 52.412 52.412 52.410 0.002 RESID 193 (N): CB 37.527 37.527 39.841 -2.314 RESID 194 (A): N 124.930 124.930 122.352 2.578 RESID 194 (A): C 175.707 175.707 175.591 0.116 RESID 194 (A): CA 51.299 51.299 52.154 -0.855 RESID 194 (A): CB 17.885 17.885 19.741 -1.856 RESID 194 (A): H 7.170 7.170 7.425 -0.255 RESID 195 (N): N 119.594 119.594 117.406 2.188 RESID 195 (N): C 172.979 172.979 175.316 -2.337 RESID 195 (N): CA 50.967 50.967 51.971 -1.004 RESID 195 (N): CB 34.808 34.808 37.945 -3.137 RESID 195 (N): H 8.983 8.983 8.242 0.741 RESID 196 (P): C 178.957 178.957 178.169 0.788 RESID 196 (P): CA 66.313 66.313 66.034 0.279 RESID 196 (P): CB 31.188 31.188 31.792 -0.604 RESID 197 (D): N 115.874 115.874 116.904 -1.030 RESID 197 (D): C 179.114 179.114 178.153 0.961 RESID 197 (D): CA 56.882 56.882 56.573 0.309 RESID 197 (D): CB 40.320 40.320 40.689 -0.369 RESID 197 (D): H 7.625 7.625 9.253 -1.628 RESID 198 (C): N 116.924 116.924 119.417 -2.493 RESID 198 (C): C 176.465 176.465 176.086 0.379 RESID 198 (C): CA 63.169 63.169 61.418 1.751 RESID 198 (C): CB 27.167 27.167 28.046 -0.879 RESID 198 (C): H 8.464 8.464 7.913 0.551 RESID 199 (K): N 122.133 122.133 120.989 1.144 RESID 199 (K): C 178.115 178.115 178.565 -0.450 RESID 199 (K): CA 60.964 60.964 60.037 0.927 RESID 199 (K): CB 31.361 31.361 32.239 -0.878 RESID 199 (K): H 9.412 9.412 8.510 0.902 RESID 200 (T): N 113.262 113.262 114.981 -1.719 RESID 200 (T): C 176.415 176.415 176.556 -0.141 RESID 200 (T): CA 66.219 66.219 66.388 -0.169 RESID 200 (T): CB 68.297 68.297 68.575 -0.278 RESID 200 (T): H 7.494 7.494 7.562 -0.068 RESID 201 (I): N 122.732 122.732 120.796 1.936 RESID 201 (I): C 178.415 178.415 178.253 0.162 RESID 201 (I): CA 63.967 63.967 64.158 -0.191 RESID 201 (I): CB 37.242 37.242 37.841 -0.599 RESID 201 (I): H 6.728 6.728 7.093 -0.365 RESID 202 (L): N 119.251 119.251 120.443 -1.192 RESID 202 (L): C 180.658 180.658 178.997 1.661 RESID 202 (L): CA 57.064 57.064 57.714 -0.650 RESID 202 (L): CB 40.987 40.987 41.417 -0.430 RESID 202 (L): H 8.385 8.385 8.466 -0.081 RESID 203 (K): N 119.240 119.240 118.238 1.002 RESID 203 (K): C 178.347 178.347 177.106 1.241 RESID 203 (K): CA 58.297 58.297 57.873 0.424 RESID 203 (K): CB 30.704 30.704 32.599 -1.895 RESID 203 (K): H 8.395 8.395 8.434 -0.039 RESID 204 (A): N 120.584 120.584 120.981 -0.397 RESID 204 (A): C 178.811 178.811 177.623 1.188 RESID 204 (A): CA 52.939 52.939 51.789 1.149 RESID 204 (A): CB 17.462 17.462 19.335 -1.873 RESID 204 (A): H 7.115 7.115 7.411 -0.296 RESID 205 (L): N 118.684 118.684 120.435 -1.751 RESID 205 (L): C 178.468 178.468 177.434 1.034 RESID 205 (L): CA 55.890 55.890 54.343 1.546 RESID 205 (L): CB 41.404 41.404 42.406 -1.002 RESID 205 (L): H 7.352 7.352 7.240 0.112 RESID 206 (G): N 104.984 104.984 107.455 -2.471 RESID 206 (G): C 171.732 171.732 174.929 -3.197 RESID 206 (G): CA 43.912 43.912 44.330 -0.418 RESID 206 (G): H 7.381 7.381 8.432 -1.051 RESID 207 (P): C 178.227 178.227 177.596 0.631 RESID 207 (P): CA 63.017 63.017 63.919 -0.902 RESID 207 (P): CB 30.945 30.945 32.110 -1.165 RESID 208 (G): N 110.320 110.320 107.023 3.297 RESID 208 (G): C 174.622 174.622 173.611 1.011 RESID 208 (G): CA 44.911 44.911 44.474 0.437 RESID 208 (G): H 8.686 8.686 8.294 0.392 RESID 209 (A): N 123.707 123.707 125.794 -2.087 RESID 209 (A): C 177.737 177.737 177.420 0.317 RESID 209 (A): CA 52.003 52.003 52.725 -0.722 RESID 209 (A): CB 18.744 18.744 19.218 -0.474 RESID 209 (A): H 7.150 7.150 7.768 -0.618 RESID 210 (T): N 113.619 113.619 114.501 -0.882 RESID 210 (T): C 175.876 175.876 176.022 -0.146 RESID 210 (T): CA 60.024 60.024 61.038 -1.014 RESID 210 (T): CB 70.901 70.901 70.707 0.194 RESID 210 (T): H 8.527 8.527 8.170 0.357 RESID 211 (L): N 122.955 122.955 125.607 -2.652 RESID 211 (L): C 179.156 179.156 178.513 0.643 RESID 211 (L): CA 57.708 57.708 58.348 -0.640 RESID 211 (L): CB 40.105 40.105 41.837 -1.732 RESID 211 (L): H 8.744 8.744 8.684 0.060 RESID 212 (E): N 117.895 117.895 118.142 -0.247 RESID 212 (E): C 179.562 179.562 178.847 0.715 RESID 212 (E): CA 59.890 59.890 60.054 -0.164 RESID 212 (E): CB 28.175 28.175 29.149 -0.974 RESID 212 (E): H 8.475 8.475 8.737 -0.262 RESID 213 (E): N 120.952 120.952 119.931 1.021 RESID 213 (E): C 180.145 180.145 179.107 1.038 RESID 213 (E): CA 58.972 58.972 59.115 -0.143 RESID 213 (E): CB 28.702 28.702 29.263 -0.561 RESID 213 (E): H 7.697 7.697 7.587 0.110 RESID 214 (M): N 120.336 120.336 119.507 0.829 RESID 214 (M): C 177.479 177.479 178.382 -0.903 RESID 214 (M): CA 59.799 59.799 59.977 -0.178 RESID 214 (M): CB 32.189 32.189 32.616 -0.427 RESID 214 (M): H 8.425 8.425 8.374 0.051 RESID 215 (M): N 117.288 117.288 119.685 -2.397 RESID 215 (M): C 179.727 179.727 178.142 1.585 RESID 215 (M): CA 58.940 58.940 59.718 -0.778 RESID 215 (M): CB 31.779 31.779 32.781 -1.002 RESID 215 (M): H 8.724 8.724 8.414 0.310 RESID 216 (T): N 117.071 117.071 115.684 1.387 RESID 216 (T): C 176.723 176.723 177.147 -0.424 RESID 216 (T): CA 66.075 66.075 66.250 -0.175 RESID 216 (T): CB 68.086 68.086 68.770 -0.684 RESID 216 (T): H 8.249 8.249 7.952 0.297 RESID 217 (A): N 123.326 123.326 124.545 -1.219 RESID 217 (A): C 179.598 179.598 178.454 1.144 RESID 217 (A): CA 54.428 54.428 54.349 0.079 RESID 217 (A): CB 18.026 18.026 18.572 -0.546 RESID 217 (A): H 7.888 7.888 8.080 -0.192 RESID 218 (C): N 111.345 111.345 116.259 -4.914 RESID 218 (C): C 175.569 175.569 173.929 1.640 RESID 218 (C): CA 59.945 59.945 58.361 1.584 RESID 218 (C): CB 27.627 27.627 28.279 -0.652 RESID 218 (C): H 7.323 7.323 7.673 -0.350 RESID 219 (Q): N 122.489 122.489 121.495 0.994 RESID 219 (Q): C 176.515 176.515 176.325 0.190 RESID 219 (Q): CA 57.867 57.867 57.265 0.602 RESID 219 (Q): CB 27.685 27.685 28.926 -1.241 RESID 219 (Q): H 7.449 7.449 7.397 0.052 RESID 220 (G): N 109.961 109.961 113.352 -3.391 RESID 220 (G): C 174.537 174.537 173.834 0.703 RESID 220 (G): CA 44.908 44.908 45.392 -0.484 RESID 220 (G): H 8.537 8.537 8.648 -0.111 N HA C CA CB H RESID 3 (V): 3.064 ----- -0.342 -0.939 -1.482 -0.123 RESID 4 (Q): 0.409 ----- 0.957 0.034 -1.254 -0.254 RESID 5 (N): 1.076 ----- 0.121 -3.492 -0.961 -0.148 RESID 6 (L): -2.588 ----- 0.786 -0.333 -0.651 -0.570 RESID 7 (Q): -0.324 ----- -0.191 0.206 -0.371 -0.392 RESID 8 (G): 1.407 ----- 0.397 0.071 ----- 0.486 RESID 9 (Q): 0.505 ----- -0.206 -1.195 -0.665 -0.122 RESID 10 (M): -3.599 ----- 1.025 -0.607 -0.687 -0.156 RESID 11 (V): -2.993 ----- 0.065 0.394 -1.750 0.019 RESID 12 (H): -2.253 ----- ----- 1.225 0.655 0.185 RESID 13 (Q): -0.534 ----- -0.190 -0.319 0.578 0.153 RESID 14 (A): -1.268 ----- 0.256 -0.449 -1.590 0.052 RESID 15 (I): -0.594 ----- -1.854 -0.287 -0.683 -0.291 RESID 16 (S): 0.951 ----- -0.175 -1.180 -1.114 -0.029 RESID 17 (P): ----- ----- 1.117 -0.057 -0.735 ----- RESID 18 (R): 0.999 ----- 0.751 -0.524 -0.261 0.026 RESID 19 (T): 1.713 ----- -0.700 -0.740 -0.667 0.286 RESID 20 (L): -0.180 ----- -0.164 -0.628 -1.165 -0.573 RESID 21 (N): -1.337 ----- -0.106 -0.767 -0.541 0.179 RESID 22 (A): -1.302 ----- ----- -0.626 -0.707 -0.356 RESID 23 (W): ----- ----- -2.226 -1.913 ----- ----- RESID 24 (V): -1.178 ----- 0.948 -0.028 -1.194 0.022 RESID 25 (K): -2.564 ----- 0.370 -1.341 -1.384 0.180 RESID 26 (V): ----- ----- -0.613 -1.337 ----- ----- RESID 27 (V): 1.293 ----- 1.563 -0.883 ----- -0.081 RESID 28 (E): 1.441 ----- -0.721 -0.510 -0.581 0.680 RESID 29 (E): -1.396 ----- -0.206 0.228 -0.360 -0.033 RESID 30 (K): -3.866 ----- 0.977 0.850 1.197 0.011 RESID 31 (A): 0.129 ----- -2.855 -1.852 -1.946 0.460 RESID 32 (F): -2.604 ----- -0.096 1.352 -1.653 -1.034 RESID 33 (S): -2.740 ----- -1.486 0.382 -1.686 -0.487 RESID 34 (P): ----- ----- 0.544 0.616 -0.939 ----- RESID 35 (E): -1.856 ----- -1.306 -0.563 -0.350 0.777 RESID 36 (V): -2.121 ----- -0.938 -1.759 -0.827 0.290 RESID 37 (I): -0.741 ----- 0.477 0.053 -1.481 -0.107 RESID 38 (P): ----- ----- 1.134 -1.247 -2.011 ----- RESID 39 (M): -0.575 ----- -1.019 -2.064 -1.557 -0.470 RESID 40 (F): 0.284 ----- 1.369 0.027 -1.371 -0.161 RESID 41 (S): -1.952 ----- -0.725 0.476 ----- 0.143 RESID 42 (A): -2.938 ----- 0.195 -0.457 -1.147 0.132 RESID 43 (L): ----- ----- -1.593 -1.232 ----- ----- RESID 44 (S): -1.850 ----- 0.281 -0.441 -0.216 -0.461 RESID 45 (E): 2.883 ----- 0.773 0.465 -0.733 -0.240 RESID 46 (G): 5.054 ----- 0.387 0.223 ----- 0.605 RESID 47 (A): -4.239 ----- 1.224 0.682 -0.072 -0.026 RESID 48 (T): -5.944 ----- 0.059 -0.077 0.298 0.617 RESID 49 (P): ----- ----- -1.490 0.477 -1.815 ----- RESID 50 (Q): -0.988 ----- 1.165 0.691 0.134 0.439 RESID 51 (D): 0.206 ----- -0.872 -0.058 0.186 0.236 RESID 52 (L): 0.558 ----- -0.053 -0.437 -2.382 -0.232 RESID 53 (N): 0.971 ----- 0.596 -0.008 -1.816 0.215 RESID 54 (T): 1.777 ----- 0.701 0.019 -1.297 0.369 RESID 55 (M): 0.332 ----- 0.402 0.138 -0.419 -0.031 RESID 56 (L): 1.841 ----- -0.397 0.226 -1.251 0.523 RESID 57 (N): -1.802 ----- -0.546 -1.655 -0.576 -0.255 RESID 58 (T): -4.126 ----- -0.709 -1.636 -0.193 -0.275 RESID 59 (V): 4.980 ----- -0.752 1.933 -0.971 -0.246 RESID 60 (G): 2.219 ----- -0.777 -2.414 ----- 0.691 RESID 61 (G): 0.431 ----- -1.480 -1.084 ----- -0.178 RESID 62 (H): -2.527 ----- ----- -0.502 0.453 0.487 RESID 63 (Q): -5.886 ----- 1.445 0.426 -1.376 0.373 RESID 64 (A): 0.503 ----- 1.534 0.014 -1.006 0.106 RESID 65 (A): 0.301 ----- -0.046 -0.693 -1.156 -0.309 RESID 66 (M): -2.877 ----- 1.179 -1.907 -2.284 -0.175 RESID 67 (Q): 0.926 ----- -0.026 -0.333 -1.303 -0.012 RESID 68 (M): 1.070 ----- 0.769 0.924 -0.248 -0.147 RESID 69 (L): 3.111 ----- -0.512 0.411 -0.424 -0.207 RESID 70 (K): -0.764 ----- 0.243 -0.746 -1.516 -0.044 RESID 71 (E): 1.030 ----- 0.083 -0.367 -1.145 0.189 RESID 72 (T): 0.609 ----- -0.722 -0.024 -0.388 0.057 RESID 73 (I): 0.318 ----- -0.910 -0.528 -0.788 -0.433 RESID 74 (N): -0.698 ----- 0.763 -0.531 -0.655 -0.450 RESID 75 (E): 1.553 ----- 0.884 -0.526 -1.160 0.038 RESID 76 (E): 1.166 ----- 1.098 -0.950 -2.631 -0.014 RESID 77 (A): 3.201 ----- -0.322 -0.620 -1.598 0.250 RESID 78 (A): -1.045 ----- 2.067 -0.566 -1.480 -0.246 RESID 79 (E): 1.786 ----- -0.053 -0.780 -1.627 0.114 RESID 80 (W): 0.098 ----- 1.124 0.904 -0.953 -0.363 RESID 81 (D): 2.916 ----- 0.001 0.078 -1.001 -0.025 RESID 82 (R): 1.357 ----- -0.007 0.786 -0.171 0.413 RESID 83 (L): -1.043 ----- -1.065 -1.187 -0.717 -0.237 RESID 84 (H): 2.015 ----- ----- 0.223 -2.487 -0.185 RESID 85 (P): ----- ----- 0.061 -0.102 -1.418 ----- RESID 86 (V): 1.146 ----- 0.329 -0.839 -0.360 0.005 RESID 87 (H): -1.212 ----- ----- -0.229 -2.243 -0.041 RESID 88 (A): -1.259 ----- -0.695 -0.486 -0.239 -0.125 RESID 89 (G): 1.307 ----- -1.367 -0.152 ----- 0.725 RESID 90 (P): ----- ----- 0.671 0.053 -1.202 ----- RESID 91 (I): 0.659 ----- -0.469 0.196 0.393 0.069 RESID 92 (A): 0.203 ----- -1.854 -0.840 -1.491 -0.109 RESID 93 (P): ----- ----- 1.114 -1.003 -1.256 ----- RESID 94 (G): 8.446 ----- 0.480 0.087 ----- 0.538 RESID 95 (Q): 0.997 ----- -0.168 -0.427 -2.040 0.001 RESID 96 (M): 1.953 ----- 0.417 -0.149 -1.275 0.173 RESID 97 (R): -0.703 ----- -1.124 -1.459 -2.199 0.124 RESID 98 (E): -2.391 ----- -0.459 -0.584 -0.387 -0.006 RESID 99 (P): ----- ----- 1.356 0.047 ----- ----- RESID 100 (R): 0.727 ----- 0.548 -2.355 -3.090 1.165 RESID 101 (G): 8.828 ----- 0.245 0.200 ----- 2.416 RESID 102 (S): 0.207 ----- 0.364 -0.070 -1.277 0.642 RESID 103 (D): 0.059 ----- 1.747 -0.704 0.179 -0.084 RESID 104 (I): 6.963 ----- -3.783 1.191 -1.864 -0.178 RESID 105 (A): -5.639 ----- -0.306 -1.442 -1.530 -0.643 RESID 106 (G): -4.120 ----- -1.879 -1.008 ----- -0.419 RESID 107 (T): 0.794 ----- 1.202 -0.999 -0.656 0.280 RESID 108 (T): -5.820 ----- -0.772 -1.154 -0.863 -0.529 RESID 109 (S): -4.886 ----- 0.611 -3.392 0.596 -0.759 RESID 110 (T): -1.624 ----- 0.307 -1.440 0.676 0.108 RESID 111 (L): -0.668 ----- -0.297 -0.854 -1.317 0.260 RESID 112 (Q): -2.460 ----- 1.593 0.111 -1.046 -0.785 RESID 113 (E): 1.625 ----- -1.269 -0.730 -0.891 -0.054 RESID 114 (Q): -1.100 ----- -0.240 0.139 -1.908 -0.217 RESID 115 (I): -1.172 ----- 1.102 1.228 0.580 -0.071 RESID 116 (G): 3.219 ----- -0.716 -0.143 ----- -0.156 RESID 117 (W): -1.247 ----- 0.260 2.693 -2.218 0.197 RESID 118 (M): -0.977 ----- -0.050 1.130 1.154 0.053 RESID 119 (T): -3.870 ----- -0.825 -0.840 0.299 0.040 RESID 120 (H): 0.602 ----- ----- -1.065 -3.272 -0.350 RESID 121 (N): -0.682 ----- -0.819 -1.524 1.012 -0.146 RESID 123 (P): ----- ----- 1.195 0.912 -0.406 ----- RESID 124 (I): 0.722 ----- 1.471 1.478 -0.851 -0.472 RESID 125 (P): ----- ----- -1.011 0.214 -1.948 ----- RESID 126 (V): -2.712 ----- -0.564 -0.480 -0.838 0.689 RESID 127 (G): -2.407 ----- -0.662 -0.543 ----- -0.100 RESID 128 (E): -0.432 ----- 0.749 -1.198 -1.081 -0.118 RESID 129 (I): 1.375 ----- -1.094 -0.200 -0.646 -0.016 RESID 130 (Y): -2.166 ----- 1.248 -3.888 -1.882 -0.444 RESID 131 (K): -2.619 ----- -0.867 0.293 -1.076 0.109 RESID 132 (R): -1.486 ----- 0.428 -0.136 -1.712 -0.340 RESID 133 (W): 3.872 ----- -0.604 -0.586 0.046 0.284 RESID 134 (I): -0.728 ----- -0.058 -0.777 -0.569 0.501 RESID 135 (I): 1.551 ----- 0.373 0.340 -1.084 0.565 RESID 136 (L): 1.985 ----- 1.519 0.573 -0.442 -0.081 RESID 137 (G): 1.377 ----- -0.799 -0.103 ----- 0.088 RESID 138 (L): 0.474 ----- 0.179 -0.198 -0.587 0.991 RESID 139 (N): 0.556 ----- -0.542 0.442 0.385 0.268 RESID 140 (K): -1.093 ----- 0.528 0.088 -0.757 -0.070 RESID 141 (I): 0.392 ----- 0.352 -0.635 -0.658 -0.146 RESID 142 (V): 0.845 ----- 1.723 -0.501 -0.370 0.167 RESID 143 (R): 0.230 ----- 0.002 -0.300 -1.156 -0.420 RESID 144 (M): 0.168 ----- ----- 0.628 -1.964 0.077 RESID 150 (I): ----- ----- -1.253 -9.315 ----- ----- RESID 151 (L): -1.127 ----- 2.455 -0.051 -1.436 -0.374 RESID 152 (D): 2.376 ----- ----- 1.467 -2.567 -0.171 RESID 154 (R): ----- ----- 0.487 -0.797 -1.500 ----- RESID 155 (Q): 1.390 ----- 1.834 -0.554 -3.112 -0.078 RESID 156 (G): 4.264 ----- -1.542 1.580 ----- 1.274 RESID 157 (P): ----- ----- 0.079 0.572 ----- ----- RESID 158 (K): 0.361 ----- -0.023 -1.434 -1.150 0.409 RESID 159 (E): 2.666 ----- -0.120 -0.631 1.150 -0.593 RESID 160 (P): ----- ----- 0.305 -0.287 -0.625 ----- RESID 161 (F): 2.617 ----- -0.323 0.217 -1.348 0.227 RESID 162 (R): -2.934 ----- -0.599 -0.011 -0.537 0.647 RESID 163 (D): 0.140 ----- 0.303 -0.011 -1.355 -0.764 RESID 164 (Y): 3.006 ----- -1.100 -2.105 -0.790 -0.125 RESID 165 (V): 1.375 ----- 0.098 -0.668 -0.557 0.269 RESID 166 (D): -0.892 ----- 0.343 -0.017 -0.186 -0.271 RESID 167 (R): -0.107 ----- 0.397 1.021 -0.483 -0.134 RESID 168 (F): 2.724 ----- ----- 0.228 ----- 0.395 RESID 193 (N): ----- ----- 1.198 0.002 -2.314 ----- RESID 194 (A): 2.578 ----- 0.116 -0.855 -1.856 -0.255 RESID 195 (N): 2.188 ----- -2.337 -1.004 -3.137 0.741 RESID 196 (P): ----- ----- 0.788 0.279 -0.604 ----- RESID 197 (D): -1.030 ----- 0.961 0.309 -0.369 -1.628 RESID 198 (C): -2.493 ----- 0.379 1.751 -0.879 0.551 RESID 199 (K): 1.144 ----- -0.450 0.927 -0.878 0.902 RESID 200 (T): -1.719 ----- -0.141 -0.169 -0.278 -0.068 RESID 201 (I): 1.936 ----- 0.162 -0.191 -0.599 -0.365 RESID 202 (L): -1.192 ----- 1.661 -0.650 -0.430 -0.081 RESID 203 (K): 1.002 ----- 1.241 0.424 -1.895 -0.039 RESID 204 (A): -0.397 ----- 1.188 1.149 -1.873 -0.296 RESID 205 (L): -1.751 ----- 1.034 1.546 -1.002 0.112 RESID 206 (G): -2.471 ----- -3.197 -0.418 ----- -1.051 RESID 207 (P): ----- ----- 0.631 -0.902 -1.165 ----- RESID 208 (G): 3.297 ----- 1.011 0.437 ----- 0.392 RESID 209 (A): -2.087 ----- 0.317 -0.722 -0.474 -0.618 RESID 210 (T): -0.882 ----- -0.146 -1.014 0.194 0.357 RESID 211 (L): -2.652 ----- 0.643 -0.640 -1.732 0.060 RESID 212 (E): -0.247 ----- 0.715 -0.164 -0.974 -0.262 RESID 213 (E): 1.021 ----- 1.038 -0.143 -0.561 0.110 RESID 214 (M): 0.829 ----- -0.903 -0.178 -0.427 0.051 RESID 215 (M): -2.397 ----- 1.585 -0.778 -1.002 0.310 RESID 216 (T): 1.387 ----- -0.424 -0.175 -0.684 0.297 RESID 217 (A): -1.219 ----- 1.144 0.079 -0.546 -0.192 RESID 218 (C): -4.914 ----- 1.640 1.584 -0.652 -0.350 RESID 219 (Q): 0.994 ----- 0.190 0.602 -1.241 0.052 RESID 220 (G): -3.391 ----- 0.703 -0.484 ----- -0.111 DATA CS_STAT_INFO N RMS: 2.416 ppm Count: 168 Average Difference: 0.084 +/- 2.422 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.010 ppm Count: 179 Average Difference: -0.072 +/- 1.010 ppm DATA CS_STAT_INFO CA RMS: 1.190 ppm Count: 188 Average Difference: 0.331 +/- 1.146 ppm DATA CS_STAT_INFO CB RMS: 1.306 ppm Count: 164 Average Difference: 0.968 +/- 0.879 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 168 Average Difference: -0.020 +/- 0.449 ppm ############################################################################ For conformer 53: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 116.855 4.942 RESID 2 (I): C 175.076 175.076 174.487 0.589 RESID 2 (I): CA 60.065 60.065 59.925 0.140 RESID 2 (I): CB 36.922 36.922 41.190 -4.268 RESID 2 (I): H 8.833 8.833 8.074 0.759 RESID 3 (V): N 123.386 123.386 124.010 -0.624 RESID 3 (V): C 173.600 173.600 173.901 -0.301 RESID 3 (V): CA 58.889 58.889 59.566 -0.677 RESID 3 (V): CB 34.329 34.329 36.310 -1.982 RESID 3 (V): H 8.866 8.866 9.050 -0.184 RESID 4 (Q): N 122.509 122.509 123.096 -0.587 RESID 4 (Q): C 176.878 176.878 175.354 1.524 RESID 4 (Q): CA 54.598 54.598 54.193 0.405 RESID 4 (Q): CB 29.830 29.830 30.328 -0.498 RESID 4 (Q): H 8.295 8.295 8.496 -0.201 RESID 5 (N): N 124.919 124.919 121.576 3.343 RESID 5 (N): C 177.265 177.265 177.333 -0.068 RESID 5 (N): CA 50.735 50.735 53.215 -2.480 RESID 5 (N): CB 38.044 38.044 39.081 -1.037 RESID 5 (N): H 8.826 8.826 8.925 -0.099 RESID 6 (L): N 119.054 119.054 122.431 -3.377 RESID 6 (L): C 178.117 178.117 177.491 0.626 RESID 6 (L): CA 57.091 57.091 57.273 -0.182 RESID 6 (L): CB 40.486 40.486 40.946 -0.460 RESID 6 (L): H 8.122 8.122 8.596 -0.474 RESID 7 (Q): N 116.418 116.418 118.588 -2.170 RESID 7 (Q): C 176.219 176.219 176.426 -0.207 RESID 7 (Q): CA 55.744 55.744 55.799 -0.055 RESID 7 (Q): CB 27.704 27.704 28.511 -0.807 RESID 7 (Q): H 7.508 7.508 7.768 -0.260 RESID 8 (G): N 108.195 108.195 107.496 0.699 RESID 8 (G): C 174.173 174.173 173.694 0.479 RESID 8 (G): CA 44.989 44.989 45.032 -0.043 RESID 8 (G): H 8.030 8.030 7.596 0.434 RESID 9 (Q): N 120.479 120.479 119.910 0.569 RESID 9 (Q): C 175.131 175.131 175.367 -0.236 RESID 9 (Q): CA 53.889 53.889 55.575 -1.686 RESID 9 (Q): CB 28.735 28.735 29.573 -0.838 RESID 9 (Q): H 7.856 7.856 8.029 -0.173 RESID 10 (M): N 121.290 121.290 124.399 -3.109 RESID 10 (M): C 175.928 175.928 176.335 -0.407 RESID 10 (M): CA 53.759 53.759 54.381 -0.622 RESID 10 (M): CB 30.347 30.347 31.479 -1.132 RESID 10 (M): H 8.403 8.403 8.640 -0.237 RESID 11 (V): N 120.364 120.364 118.856 1.508 RESID 11 (V): C 174.208 174.208 174.425 -0.217 RESID 11 (V): CA 59.235 59.235 58.857 0.378 RESID 11 (V): CB 34.606 34.606 35.864 -1.258 RESID 11 (V): H 9.036 9.036 8.938 0.097 RESID 12 (H): N 121.877 121.877 122.433 -0.556 RESID 12 (H): CA 56.827 56.827 55.616 1.211 RESID 12 (H): CB 31.713 31.713 31.085 0.628 RESID 12 (H): H 8.642 8.642 8.486 0.156 RESID 13 (Q): N 126.102 126.102 126.538 -0.436 RESID 13 (Q): C 173.703 173.703 173.853 -0.150 RESID 13 (Q): CA 53.626 53.626 53.816 -0.190 RESID 13 (Q): CB 31.524 31.524 30.795 0.729 RESID 13 (Q): H 7.905 7.905 7.805 0.100 RESID 14 (A): N 125.798 125.798 126.171 -0.373 RESID 14 (A): C 178.115 178.115 177.855 0.260 RESID 14 (A): CA 51.739 51.739 52.128 -0.389 RESID 14 (A): CB 18.009 18.009 19.556 -1.547 RESID 14 (A): H 8.248 8.248 8.095 0.153 RESID 15 (I): N 121.853 121.853 122.383 -0.530 RESID 15 (I): C 174.670 174.670 176.841 -2.171 RESID 15 (I): CA 61.604 61.604 61.331 0.273 RESID 15 (I): CB 37.613 37.613 37.291 0.322 RESID 15 (I): H 8.207 8.207 8.558 -0.351 RESID 16 (S): N 123.681 123.681 122.602 1.079 RESID 16 (S): C 174.298 174.298 174.341 -0.043 RESID 16 (S): CA 55.823 55.823 57.041 -1.218 RESID 16 (S): CB 63.057 63.057 64.328 -1.271 RESID 16 (S): H 8.391 8.391 8.222 0.169 RESID 17 (P): C 178.827 178.827 178.250 0.577 RESID 17 (P): CA 65.038 65.038 65.278 -0.240 RESID 17 (P): CB 31.142 31.142 31.819 -0.677 RESID 18 (R): N 116.467 116.467 116.811 -0.344 RESID 18 (R): C 179.351 179.351 178.373 0.978 RESID 18 (R): CA 58.853 58.853 59.039 -0.187 RESID 18 (R): CB 28.926 28.926 29.239 -0.313 RESID 18 (R): H 7.914 7.914 7.873 0.041 RESID 19 (T): N 119.838 119.838 115.623 4.215 RESID 19 (T): C 175.796 175.796 176.469 -0.673 RESID 19 (T): CA 65.919 65.919 65.952 -0.033 RESID 19 (T): CB 67.762 67.762 68.090 -0.328 RESID 19 (T): H 7.620 7.620 7.372 0.248 RESID 20 (L): N 121.383 121.383 122.497 -1.114 RESID 20 (L): C 178.591 178.591 179.532 -0.941 RESID 20 (L): CA 57.802 57.802 58.145 -0.343 RESID 20 (L): CB 40.426 40.426 41.617 -1.191 RESID 20 (L): H 7.963 7.963 8.534 -0.571 RESID 21 (N): N 116.284 116.284 117.386 -1.102 RESID 21 (N): C 177.526 177.526 177.423 0.103 RESID 21 (N): CA 55.679 55.679 56.062 -0.383 RESID 21 (N): CB 37.657 37.657 38.254 -0.597 RESID 21 (N): H 8.518 8.518 8.298 0.220 RESID 22 (A): N 122.464 122.464 123.351 -0.887 RESID 22 (A): CA 54.486 54.486 55.189 -0.703 RESID 22 (A): CB 17.409 17.409 18.143 -0.734 RESID 22 (A): H 7.686 7.686 7.961 -0.275 RESID 23 (W): C 175.906 175.906 177.946 -2.040 RESID 23 (W): CA 58.118 58.118 60.225 -2.107 RESID 24 (V): N 118.364 118.364 115.316 3.048 RESID 24 (V): C 178.306 178.306 177.694 0.612 RESID 24 (V): CA 66.121 66.121 65.058 1.063 RESID 24 (V): CB 30.675 30.675 30.594 0.081 RESID 24 (V): H 8.211 8.211 8.164 0.047 RESID 25 (K): N 118.058 118.058 121.767 -3.709 RESID 25 (K): C 178.704 178.704 178.880 -0.176 RESID 25 (K): CA 58.386 58.386 59.488 -1.102 RESID 25 (K): CB 30.792 30.792 32.510 -1.718 RESID 25 (K): H 7.664 7.664 7.522 0.142 RESID 26 (V): C 177.469 177.469 177.981 -0.512 RESID 26 (V): CA 65.601 65.601 66.675 -1.074 RESID 27 (V): N 120.450 120.450 118.823 1.627 RESID 27 (V): C 179.017 179.017 177.697 1.320 RESID 27 (V): CA 65.332 65.332 66.100 -0.768 RESID 27 (V): H 7.267 7.267 7.370 -0.103 RESID 28 (E): N 120.013 120.013 119.375 0.638 RESID 28 (E): C 178.548 178.548 179.333 -0.785 RESID 28 (E): CA 58.829 58.829 59.402 -0.573 RESID 28 (E): CB 28.996 28.996 29.604 -0.608 RESID 28 (E): H 8.152 8.152 7.581 0.571 RESID 29 (E): N 116.341 116.341 118.405 -2.064 RESID 29 (E): C 178.425 178.425 178.638 -0.213 RESID 29 (E): CA 58.074 58.074 58.072 0.002 RESID 29 (E): CB 29.963 29.963 30.248 -0.285 RESID 29 (E): H 8.016 8.016 8.055 -0.039 RESID 30 (K): N 115.917 115.917 119.585 -3.668 RESID 30 (K): C 176.723 176.723 175.943 0.780 RESID 30 (K): CA 54.979 54.979 53.847 1.132 RESID 30 (K): CB 31.428 31.428 30.187 1.241 RESID 30 (K): H 8.305 8.305 8.273 0.032 RESID 31 (A): N 123.568 123.568 123.366 0.202 RESID 31 (A): C 174.002 174.002 176.700 -2.698 RESID 31 (A): CA 52.659 52.659 54.511 -1.852 RESID 31 (A): CB 16.561 16.561 18.584 -2.023 RESID 31 (A): H 7.776 7.776 7.299 0.477 RESID 32 (F): N 113.734 113.734 116.457 -2.723 RESID 32 (F): C 174.655 174.655 174.521 0.134 RESID 32 (F): CA 57.609 57.609 55.634 1.975 RESID 32 (F): CB 36.684 36.684 38.328 -1.644 RESID 32 (F): H 7.165 7.165 8.215 -1.050 RESID 33 (S): N 114.771 114.771 118.084 -3.313 RESID 33 (S): C 173.330 173.330 174.671 -1.341 RESID 33 (S): CA 56.575 56.575 56.209 0.366 RESID 33 (S): CB 62.710 62.710 62.933 -0.223 RESID 33 (S): H 7.103 7.103 7.706 -0.603 RESID 34 (P): C 178.587 178.587 178.439 0.148 RESID 34 (P): CA 65.758 65.758 65.351 0.407 RESID 34 (P): CB 30.853 30.853 31.713 -0.860 RESID 35 (E): N 116.146 116.146 115.717 0.429 RESID 35 (E): C 177.344 177.344 178.515 -1.171 RESID 35 (E): CA 58.325 58.325 59.022 -0.697 RESID 35 (E): CB 28.896 28.896 28.629 0.267 RESID 35 (E): H 8.524 8.524 8.781 -0.257 RESID 36 (V): N 117.234 117.234 119.742 -2.508 RESID 36 (V): C 176.812 176.812 177.982 -1.170 RESID 36 (V): CA 64.662 64.662 66.172 -1.510 RESID 36 (V): CB 30.815 30.815 31.232 -0.417 RESID 36 (V): H 8.182 8.182 8.028 0.154 RESID 37 (I): N 119.576 119.576 120.509 -0.933 RESID 37 (I): C 175.364 175.364 174.954 0.410 RESID 37 (I): CA 67.294 67.294 67.284 0.010 RESID 37 (I): CB 34.073 34.073 35.467 -1.394 RESID 37 (I): H 7.438 7.438 7.529 -0.091 RESID 38 (P): C 180.208 180.208 179.043 1.165 RESID 38 (P): CA 64.949 64.949 65.939 -0.990 RESID 38 (P): CB 29.647 29.647 31.608 -1.961 RESID 39 (M): N 116.366 116.366 117.055 -0.689 RESID 39 (M): C 177.328 177.328 178.300 -0.972 RESID 39 (M): CA 57.774 57.774 57.743 0.031 RESID 39 (M): CB 31.107 31.107 31.723 -0.616 RESID 39 (M): H 7.018 7.018 7.572 -0.554 RESID 40 (F): N 120.980 120.980 120.738 0.242 RESID 40 (F): C 178.739 178.739 176.938 1.801 RESID 40 (F): CA 61.458 61.458 61.586 -0.128 RESID 40 (F): CB 37.615 37.615 38.825 -1.210 RESID 40 (F): H 8.748 8.748 8.838 -0.090 RESID 41 (S): N 114.837 114.837 115.653 -0.816 RESID 41 (S): C 175.784 175.784 176.948 -1.164 RESID 41 (S): CA 61.979 61.979 60.978 1.001 RESID 41 (S): H 8.327 8.327 8.070 0.257 RESID 42 (A): N 122.409 122.409 125.706 -3.297 RESID 42 (A): C 180.423 180.423 179.837 0.586 RESID 42 (A): CA 54.191 54.191 54.658 -0.467 RESID 42 (A): CB 17.418 17.418 18.554 -1.136 RESID 42 (A): H 7.703 7.703 7.654 0.049 RESID 43 (L): C 176.663 176.663 178.272 -1.609 RESID 43 (L): CA 55.701 55.701 56.833 -1.132 RESID 44 (S): N 109.630 109.630 111.716 -2.086 RESID 44 (S): C 174.789 174.789 174.219 0.570 RESID 44 (S): CA 57.060 57.060 56.781 0.279 RESID 44 (S): CB 62.801 62.801 62.287 0.514 RESID 44 (S): H 7.083 7.083 7.537 -0.454 RESID 45 (E): N 125.573 125.573 123.291 2.282 RESID 45 (E): C 178.209 178.209 177.769 0.440 RESID 45 (E): CA 57.828 57.828 57.458 0.370 RESID 45 (E): CB 28.286 28.286 29.470 -1.184 RESID 45 (E): H 7.005 7.005 7.186 -0.181 RESID 46 (G): N 115.883 115.883 112.288 3.595 RESID 46 (G): C 174.335 174.335 173.777 0.558 RESID 46 (G): CA 45.438 45.438 45.265 0.173 RESID 46 (G): H 9.218 9.218 8.572 0.646 RESID 47 (A): N 120.289 120.289 124.588 -4.299 RESID 47 (A): C 178.457 178.457 177.237 1.220 RESID 47 (A): CA 52.699 52.699 51.989 0.710 RESID 47 (A): CB 19.300 19.300 19.372 -0.072 RESID 47 (A): H 7.425 7.425 7.453 -0.028 RESID 48 (T): N 109.456 109.456 115.808 -6.352 RESID 48 (T): C 174.625 174.625 174.525 0.100 RESID 48 (T): CA 59.497 59.497 59.651 -0.154 RESID 48 (T): CB 68.913 68.913 68.663 0.250 RESID 48 (T): H 8.714 8.714 8.095 0.619 RESID 49 (P): C 176.943 176.943 178.486 -1.543 RESID 49 (P): CA 66.751 66.751 66.292 0.459 RESID 49 (P): CB 29.736 29.736 31.561 -1.825 RESID 50 (Q): N 116.430 116.430 117.256 -0.826 RESID 50 (Q): C 178.919 178.919 177.807 1.112 RESID 50 (Q): CA 59.693 59.693 58.967 0.726 RESID 50 (Q): CB 28.084 28.084 27.986 0.097 RESID 50 (Q): H 8.343 8.343 7.896 0.447 RESID 51 (D): N 120.777 120.777 120.541 0.236 RESID 51 (D): C 178.224 178.224 179.077 -0.853 RESID 51 (D): CA 57.243 57.243 57.300 -0.057 RESID 51 (D): CB 40.659 40.659 40.479 0.180 RESID 51 (D): H 7.911 7.911 7.641 0.270 RESID 52 (L): N 120.348 120.348 120.166 0.182 RESID 52 (L): C 178.982 178.982 179.148 -0.166 RESID 52 (L): CA 57.719 57.719 58.100 -0.381 RESID 52 (L): CB 39.370 39.370 41.780 -2.410 RESID 52 (L): H 8.047 8.047 8.366 -0.319 RESID 53 (N): N 118.184 118.184 117.213 0.971 RESID 53 (N): C 178.149 178.149 177.901 0.248 RESID 53 (N): CA 56.040 56.040 56.006 0.034 RESID 53 (N): CB 36.716 36.716 38.005 -1.289 RESID 53 (N): H 8.598 8.598 8.372 0.226 RESID 54 (T): N 120.221 120.221 118.492 1.729 RESID 54 (T): C 177.093 177.093 176.679 0.414 RESID 54 (T): CA 66.747 66.747 66.688 0.059 RESID 54 (T): CB 67.605 67.605 68.670 -1.065 RESID 54 (T): H 8.376 8.376 8.072 0.304 RESID 55 (M): N 120.351 120.351 119.965 0.386 RESID 55 (M): C 179.471 179.471 179.814 -0.343 RESID 55 (M): CA 59.922 59.922 57.918 2.004 RESID 55 (M): CB 32.091 32.091 31.770 0.321 RESID 55 (M): H 7.899 7.899 8.024 -0.125 RESID 56 (L): N 121.056 121.056 120.669 0.387 RESID 56 (L): C 178.977 178.977 179.368 -0.391 RESID 56 (L): CA 57.792 57.792 57.787 0.005 RESID 56 (L): CB 40.223 40.223 41.280 -1.057 RESID 56 (L): H 8.531 8.531 8.204 0.327 RESID 57 (N): N 116.462 116.462 118.477 -2.015 RESID 57 (N): C 177.102 177.102 177.915 -0.813 RESID 57 (N): CA 54.773 54.773 56.168 -1.395 RESID 57 (N): CB 37.592 37.592 38.379 -0.787 RESID 57 (N): H 8.376 8.376 8.625 -0.249 RESID 58 (T): N 111.759 111.759 115.524 -3.765 RESID 58 (T): C 174.958 174.958 175.804 -0.846 RESID 58 (T): CA 63.640 63.640 65.375 -1.735 RESID 58 (T): CB 69.069 69.069 69.192 -0.123 RESID 58 (T): H 7.485 7.485 7.785 -0.300 RESID 59 (V): N 120.111 120.111 115.311 4.800 RESID 59 (V): C 175.994 175.994 176.307 -0.313 RESID 59 (V): CA 62.564 62.564 60.258 2.305 RESID 59 (V): CB 30.523 30.523 31.750 -1.227 RESID 59 (V): H 7.304 7.304 7.546 -0.242 RESID 60 (G): N 113.268 113.268 110.635 2.633 RESID 60 (G): C 174.472 174.472 175.273 -0.801 RESID 60 (G): CA 44.892 44.892 47.247 -2.355 RESID 60 (G): H 8.192 8.192 7.532 0.660 RESID 61 (G): N 108.982 108.982 107.914 1.068 RESID 61 (G): C 173.931 173.931 175.313 -1.382 RESID 61 (G): CA 44.891 44.891 45.845 -0.954 RESID 61 (G): H 8.208 8.208 8.257 -0.049 RESID 62 (H): N 119.366 119.366 123.206 -3.840 RESID 62 (H): CA 55.375 55.375 55.684 -0.309 RESID 62 (H): CB 28.338 28.338 27.873 0.465 RESID 62 (H): H 8.250 8.250 7.609 0.641 RESID 63 (Q): N 120.109 120.109 124.186 -4.077 RESID 63 (Q): C 178.616 178.616 176.940 1.676 RESID 63 (Q): CA 60.120 60.120 59.277 0.843 RESID 63 (Q): CB 27.520 27.520 28.596 -1.076 RESID 63 (Q): H 8.314 8.314 7.952 0.362 RESID 64 (A): N 122.074 122.074 123.019 -0.945 RESID 64 (A): C 180.645 180.645 179.018 1.627 RESID 64 (A): CA 54.781 54.781 54.689 0.092 RESID 64 (A): CB 16.830 16.830 17.841 -1.011 RESID 64 (A): H 8.641 8.641 8.444 0.197 RESID 65 (A): N 122.037 122.037 119.962 2.075 RESID 65 (A): C 179.165 179.165 179.236 -0.071 RESID 65 (A): CA 54.300 54.300 54.769 -0.469 RESID 65 (A): CB 17.403 17.403 18.462 -1.059 RESID 65 (A): H 7.947 7.947 8.062 -0.115 RESID 66 (M): N 115.905 115.905 117.888 -1.983 RESID 66 (M): C 179.427 179.427 178.788 0.639 RESID 66 (M): CA 56.210 56.210 57.101 -0.891 RESID 66 (M): CB 29.680 29.680 31.204 -1.524 RESID 66 (M): H 8.328 8.328 8.541 -0.213 RESID 67 (Q): N 120.620 120.620 119.945 0.675 RESID 67 (Q): C 178.381 178.381 178.200 0.181 RESID 67 (Q): CA 58.494 58.494 58.880 -0.386 RESID 67 (Q): CB 26.902 26.902 28.142 -1.240 RESID 67 (Q): H 8.177 8.177 8.188 -0.011 RESID 68 (M): N 119.708 119.708 118.996 0.712 RESID 68 (M): C 179.669 179.669 178.871 0.798 RESID 68 (M): CA 58.422 58.422 57.428 0.994 RESID 68 (M): CB 31.717 31.717 31.739 -0.022 RESID 68 (M): H 7.565 7.565 7.703 -0.138 RESID 69 (L): N 123.233 123.233 121.723 1.510 RESID 69 (L): C 178.454 178.454 178.733 -0.279 RESID 69 (L): CA 58.509 58.509 58.547 -0.038 RESID 69 (L): CB 40.712 40.712 41.718 -1.006 RESID 69 (L): H 8.292 8.292 8.382 -0.090 RESID 70 (K): N 119.545 119.545 119.692 -0.147 RESID 70 (K): C 178.891 178.891 178.610 0.281 RESID 70 (K): CA 59.369 59.369 60.180 -0.811 RESID 70 (K): CB 30.800 30.800 32.297 -1.497 RESID 70 (K): H 8.309 8.309 8.308 0.001 RESID 71 (E): N 119.052 119.052 117.397 1.655 RESID 71 (E): C 179.463 179.463 179.103 0.360 RESID 71 (E): CA 59.085 59.085 59.593 -0.508 RESID 71 (E): CB 28.395 28.395 29.444 -1.049 RESID 71 (E): H 8.167 8.167 7.994 0.173 RESID 72 (T): N 117.959 117.959 114.764 3.195 RESID 72 (T): C 175.916 175.916 176.428 -0.512 RESID 72 (T): CA 66.929 66.929 66.230 0.699 RESID 72 (T): CB 68.245 68.245 68.888 -0.643 RESID 72 (T): H 7.798 7.798 7.770 0.028 RESID 73 (I): N 122.304 122.304 122.320 -0.016 RESID 73 (I): C 176.862 176.862 178.012 -1.150 RESID 73 (I): CA 65.578 65.578 65.468 0.110 RESID 73 (I): CB 37.005 37.005 37.756 -0.751 RESID 73 (I): H 8.264 8.264 8.550 -0.286 RESID 74 (N): N 116.969 116.969 118.057 -1.088 RESID 74 (N): C 178.642 178.642 178.092 0.550 RESID 74 (N): CA 55.608 55.608 56.174 -0.566 RESID 74 (N): CB 36.993 36.993 37.635 -0.641 RESID 74 (N): H 8.168 8.168 8.611 -0.443 RESID 75 (E): N 122.119 122.119 120.087 2.032 RESID 75 (E): C 179.549 179.549 179.023 0.526 RESID 75 (E): CA 58.922 58.922 59.028 -0.106 RESID 75 (E): CB 28.408 28.408 29.329 -0.921 RESID 75 (E): H 7.917 7.917 7.934 -0.017 RESID 76 (E): N 120.864 120.864 119.483 1.381 RESID 76 (E): C 179.419 179.419 178.470 0.949 RESID 76 (E): CA 57.666 57.666 58.065 -0.399 RESID 76 (E): CB 26.090 26.090 28.120 -2.030 RESID 76 (E): H 8.093 8.093 8.167 -0.074 RESID 77 (A): N 124.313 124.313 121.457 2.856 RESID 77 (A): C 178.886 178.886 179.084 -0.198 RESID 77 (A): CA 54.409 54.409 54.987 -0.578 RESID 77 (A): CB 16.646 16.646 18.068 -1.422 RESID 77 (A): H 8.252 8.252 7.890 0.362 RESID 78 (A): N 119.677 119.677 120.712 -1.035 RESID 78 (A): C 181.363 181.363 179.788 1.575 RESID 78 (A): CA 54.216 54.216 54.697 -0.481 RESID 78 (A): CB 16.780 16.780 18.390 -1.610 RESID 78 (A): H 7.448 7.448 7.697 -0.249 RESID 79 (E): N 121.439 121.439 119.110 2.329 RESID 79 (E): C 178.435 178.435 178.312 0.123 RESID 79 (E): CA 58.108 58.108 59.684 -1.577 RESID 79 (E): CB 28.086 28.086 29.455 -1.369 RESID 79 (E): H 7.703 7.703 7.664 0.039 RESID 80 (W): N 121.542 121.542 121.959 -0.417 RESID 80 (W): C 179.638 179.638 177.812 1.826 RESID 80 (W): CA 61.332 61.332 60.431 0.901 RESID 80 (W): CB 28.839 28.839 29.805 -0.966 RESID 80 (W): H 8.403 8.403 8.707 -0.304 RESID 81 (D): N 120.032 120.032 118.059 1.973 RESID 81 (D): C 178.560 178.560 178.609 -0.049 RESID 81 (D): CA 57.136 57.136 57.235 -0.099 RESID 81 (D): CB 38.998 38.998 39.835 -0.837 RESID 81 (D): H 8.160 8.160 8.160 0.000 RESID 82 (R): N 121.010 121.010 119.168 1.842 RESID 82 (R): C 178.218 178.218 178.282 -0.064 RESID 82 (R): CA 58.773 58.773 58.219 0.554 RESID 82 (R): CB 29.634 29.634 30.272 -0.638 RESID 82 (R): H 7.773 7.773 7.341 0.432 RESID 83 (L): N 117.073 117.073 118.485 -1.412 RESID 83 (L): C 176.303 176.303 176.386 -0.083 RESID 83 (L): CA 54.728 54.728 56.218 -1.490 RESID 83 (L): CB 41.595 41.595 42.794 -1.199 RESID 83 (L): H 7.524 7.524 7.802 -0.278 RESID 84 (H): N 117.332 117.332 116.153 1.179 RESID 84 (H): CA 52.667 52.667 52.742 -0.076 RESID 84 (H): CB 26.492 26.492 28.477 -1.985 RESID 84 (H): H 7.605 7.605 7.909 -0.304 RESID 85 (P): C 177.121 177.121 176.256 0.865 RESID 85 (P): CA 62.693 62.693 62.543 0.150 RESID 85 (P): CB 30.970 30.970 32.239 -1.269 RESID 86 (V): N 121.026 121.026 121.852 -0.826 RESID 86 (V): C 176.285 176.285 176.201 0.084 RESID 86 (V): CA 61.702 61.702 63.479 -1.777 RESID 86 (V): CB 31.980 31.980 31.846 0.134 RESID 86 (V): H 8.128 8.128 8.215 -0.087 RESID 87 (H): N 125.331 125.331 125.816 -0.485 RESID 87 (H): CA 55.413 55.413 55.389 0.024 RESID 87 (H): CB 29.192 29.192 30.969 -1.777 RESID 87 (H): H 8.764 8.764 8.498 0.266 RESID 88 (A): N 127.669 127.669 128.416 -0.747 RESID 88 (A): C 177.486 177.486 177.881 -0.395 RESID 88 (A): CA 51.838 51.838 52.535 -0.697 RESID 88 (A): CB 18.382 18.382 19.554 -1.172 RESID 88 (A): H 8.390 8.390 8.434 -0.044 RESID 89 (G): N 109.329 109.329 108.696 0.633 RESID 89 (G): C 171.236 171.236 173.021 -1.785 RESID 89 (G): CA 43.948 43.948 44.307 -0.359 RESID 89 (G): H 7.941 7.941 8.157 -0.216 RESID 90 (P): C 176.958 176.958 176.107 0.851 RESID 90 (P): CA 62.511 62.511 62.765 -0.254 RESID 90 (P): CB 31.228 31.228 32.436 -1.208 RESID 91 (I): N 122.182 122.182 116.707 5.475 RESID 91 (I): C 175.783 175.783 175.753 0.030 RESID 91 (I): CA 59.715 59.715 59.907 -0.192 RESID 91 (I): CB 37.690 37.690 39.032 -1.342 RESID 91 (I): H 8.241 8.241 7.974 0.267 RESID 92 (A): N 130.752 130.752 129.536 1.216 RESID 92 (A): C 175.049 175.049 177.246 -2.197 RESID 92 (A): CA 50.053 50.053 50.754 -0.701 RESID 92 (A): CB 17.025 17.025 18.318 -1.293 RESID 92 (A): H 8.263 8.263 8.558 -0.295 RESID 93 (P): C 178.175 178.175 177.234 0.941 RESID 93 (P): CA 63.531 63.531 64.599 -1.068 RESID 93 (P): CB 30.598 30.598 31.828 -1.230 RESID 94 (G): N 112.274 112.274 104.415 7.859 RESID 94 (G): C 174.269 174.269 173.653 0.616 RESID 94 (G): CA 44.950 44.950 44.879 0.071 RESID 94 (G): H 8.613 8.613 8.193 0.420 RESID 95 (Q): N 120.049 120.049 118.450 1.599 RESID 95 (Q): C 175.195 175.195 174.741 0.454 RESID 95 (Q): CA 54.181 54.181 54.698 -0.517 RESID 95 (Q): CB 28.964 28.964 31.225 -2.261 RESID 95 (Q): H 7.788 7.788 7.839 -0.051 RESID 96 (M): N 121.542 121.542 120.578 0.964 RESID 96 (M): C 176.075 176.075 175.459 0.616 RESID 96 (M): CA 54.302 54.302 53.665 0.637 RESID 96 (M): CB 33.487 33.487 34.641 -1.154 RESID 96 (M): H 8.414 8.414 8.368 0.046 RESID 97 (R): N 123.895 123.895 125.908 -2.013 RESID 97 (R): C 174.886 174.886 175.536 -0.650 RESID 97 (R): CA 54.851 54.851 56.237 -1.387 RESID 97 (R): CB 29.102 29.102 30.792 -1.690 RESID 97 (R): H 8.668 8.668 8.457 0.211 RESID 98 (E): N 123.454 123.454 122.465 0.989 RESID 98 (E): C 174.698 174.698 175.178 -0.480 RESID 98 (E): CA 53.934 53.934 54.201 -0.267 RESID 98 (E): CB 28.870 28.870 29.909 -1.039 RESID 98 (E): H 8.640 8.640 8.875 -0.235 RESID 99 (P): C 177.310 177.310 176.865 0.445 RESID 99 (P): CA 62.255 62.255 62.012 0.243 RESID 100 (R): N 122.249 122.249 121.084 1.165 RESID 100 (R): C 178.541 178.541 178.464 0.077 RESID 100 (R): CA 52.791 52.791 54.027 -1.236 RESID 100 (R): CB 29.651 29.651 31.204 -1.553 RESID 100 (R): H 9.705 9.705 8.398 1.307 RESID 101 (G): N 117.171 117.171 109.082 8.089 RESID 101 (G): C 176.082 176.082 175.814 0.268 RESID 101 (G): CA 47.978 47.978 47.638 0.340 RESID 101 (G): H 11.576 11.576 9.199 2.377 RESID 102 (S): N 115.107 115.107 115.309 -0.202 RESID 102 (S): C 176.928 176.928 176.282 0.646 RESID 102 (S): CA 60.505 60.505 61.252 -0.747 RESID 102 (S): CB 61.273 61.273 62.235 -0.962 RESID 102 (S): H 9.200 9.200 8.513 0.687 RESID 103 (D): N 123.327 123.327 124.023 -0.696 RESID 103 (D): C 179.792 179.792 178.306 1.486 RESID 103 (D): CA 56.436 56.436 57.112 -0.676 RESID 103 (D): CB 40.660 40.660 40.352 0.308 RESID 103 (D): H 7.313 7.313 7.391 -0.078 RESID 104 (I): N 126.089 126.089 119.331 6.758 RESID 104 (I): C 172.708 172.708 176.414 -3.706 RESID 104 (I): CA 65.268 65.268 64.290 0.979 RESID 104 (I): CB 35.733 35.733 37.376 -1.643 RESID 104 (I): H 7.376 7.376 7.499 -0.123 RESID 105 (A): N 112.574 112.574 118.120 -5.546 RESID 105 (A): C 177.245 177.245 177.613 -0.368 RESID 105 (A): CA 50.158 50.158 51.688 -1.530 RESID 105 (A): CB 17.583 17.583 19.180 -1.597 RESID 105 (A): H 6.905 6.905 7.550 -0.645 RESID 106 (G): N 102.545 102.545 106.707 -4.162 RESID 106 (G): C 173.806 173.806 175.344 -1.538 RESID 106 (G): CA 44.935 44.935 45.865 -0.930 RESID 106 (G): H 6.901 6.901 7.288 -0.387 RESID 107 (T): N 113.545 113.545 115.490 -1.945 RESID 107 (T): C 176.994 176.994 175.471 1.523 RESID 107 (T): CA 63.491 63.491 64.499 -1.008 RESID 107 (T): CB 68.163 68.163 69.097 -0.934 RESID 107 (T): H 8.167 8.167 7.929 0.238 RESID 108 (T): N 106.587 106.587 114.607 -8.020 RESID 108 (T): C 173.286 173.286 173.183 0.103 RESID 108 (T): CA 60.644 60.644 61.975 -1.331 RESID 108 (T): CB 68.841 68.841 69.543 -0.702 RESID 108 (T): H 7.078 7.078 7.603 -0.525 RESID 109 (S): N 112.545 112.545 116.548 -4.003 RESID 109 (S): C 174.072 174.072 173.248 0.824 RESID 109 (S): CA 53.759 53.759 56.803 -3.044 RESID 109 (S): CB 65.925 65.925 65.796 0.129 RESID 109 (S): H 7.063 7.063 7.691 -0.628 RESID 110 (T): N 113.000 113.000 115.621 -2.621 RESID 110 (T): C 175.876 175.876 175.562 0.314 RESID 110 (T): CA 59.109 59.109 61.234 -2.125 RESID 110 (T): CB 70.769 70.769 70.060 0.709 RESID 110 (T): H 8.787 8.787 8.296 0.491 RESID 111 (L): N 122.955 122.955 125.176 -2.221 RESID 111 (L): C 178.190 178.190 178.404 -0.214 RESID 111 (L): CA 57.509 57.509 58.018 -0.509 RESID 111 (L): CB 39.984 39.984 41.861 -1.877 RESID 111 (L): H 8.744 8.744 8.476 0.268 RESID 112 (Q): N 116.038 116.038 118.622 -2.584 RESID 112 (Q): C 179.694 179.694 177.651 2.043 RESID 112 (Q): CA 59.104 59.104 59.683 -0.579 RESID 112 (Q): CB 26.831 26.831 27.965 -1.134 RESID 112 (Q): H 8.087 8.087 8.832 -0.745 RESID 113 (E): N 121.141 121.141 118.157 2.984 RESID 113 (E): C 177.739 177.739 179.084 -1.345 RESID 113 (E): CA 58.363 58.363 59.362 -0.999 RESID 113 (E): CB 28.268 28.268 28.859 -0.591 RESID 113 (E): H 7.597 7.597 8.451 -0.854 RESID 114 (Q): N 118.191 118.191 119.566 -1.375 RESID 114 (Q): C 178.242 178.242 178.779 -0.537 RESID 114 (Q): CA 59.584 59.584 59.389 0.195 RESID 114 (Q): CB 26.944 26.944 28.899 -1.955 RESID 114 (Q): H 7.939 7.939 8.207 -0.268 RESID 115 (I): N 118.450 118.450 120.040 -1.590 RESID 115 (I): C 179.560 179.560 178.155 1.405 RESID 115 (I): CA 65.128 65.128 64.940 0.188 RESID 115 (I): CB 37.374 37.374 37.722 -0.348 RESID 115 (I): H 8.568 8.568 8.623 -0.055 RESID 116 (G): N 111.333 111.333 108.000 3.333 RESID 116 (G): C 176.068 176.068 176.698 -0.630 RESID 116 (G): CA 46.753 46.753 46.909 -0.156 RESID 116 (G): H 8.096 8.096 8.214 -0.118 RESID 117 (W): N 121.898 121.898 122.873 -0.975 RESID 117 (W): C 178.922 178.922 178.296 0.626 RESID 117 (W): CA 61.621 61.621 59.440 2.181 RESID 117 (W): CB 26.857 26.857 29.291 -2.433 RESID 117 (W): H 8.209 8.209 8.034 0.175 RESID 118 (M): N 116.542 116.542 118.020 -1.478 RESID 118 (M): C 177.388 177.388 177.356 0.032 RESID 118 (M): CA 59.236 59.236 58.382 0.854 RESID 118 (M): CB 33.926 33.926 32.309 1.617 RESID 118 (M): H 8.444 8.444 8.371 0.073 RESID 119 (T): N 105.059 105.059 107.450 -2.391 RESID 119 (T): C 173.698 173.698 174.500 -0.802 RESID 119 (T): CA 60.733 60.733 61.562 -0.829 RESID 119 (T): CB 69.513 69.513 69.365 0.148 RESID 119 (T): H 7.846 7.846 7.827 0.019 RESID 120 (H): N 123.771 123.771 122.749 1.022 RESID 120 (H): CA 56.833 56.833 56.389 0.445 RESID 120 (H): CB 28.064 28.064 31.177 -3.113 RESID 120 (H): H 7.164 7.164 7.795 -0.631 RESID 121 (N): N 119.903 119.903 119.560 0.343 RESID 121 (N): C 172.676 172.676 173.264 -0.588 RESID 121 (N): CA 48.856 48.856 50.002 -1.146 RESID 121 (N): CB 39.097 39.097 38.180 0.917 RESID 121 (N): H 7.343 7.343 7.357 -0.014 RESID 123 (P): C 177.534 177.534 176.067 1.467 RESID 123 (P): CA 63.741 63.741 63.324 0.417 RESID 123 (P): CB 31.775 31.775 32.260 -0.485 RESID 124 (I): N 122.849 122.849 121.993 0.856 RESID 124 (I): C 176.283 176.283 174.819 1.464 RESID 124 (I): CA 58.730 58.730 57.202 1.528 RESID 124 (I): CB 37.233 37.233 37.923 -0.690 RESID 124 (I): H 8.169 8.169 8.645 -0.476 RESID 125 (P): C 176.868 176.868 177.392 -0.524 RESID 125 (P): CA 62.385 62.385 62.280 0.105 RESID 125 (P): CB 27.782 27.782 29.648 -1.866 RESID 126 (V): N 116.294 116.294 117.045 -0.751 RESID 126 (V): C 176.590 176.590 177.012 -0.422 RESID 126 (V): CA 65.363 65.363 65.686 -0.323 RESID 126 (V): CB 29.835 29.835 30.820 -0.985 RESID 126 (V): H 8.970 8.970 7.987 0.983 RESID 127 (G): N 106.447 106.447 108.554 -2.107 RESID 127 (G): C 174.703 174.703 175.462 -0.759 RESID 127 (G): CA 46.749 46.749 47.156 -0.407 RESID 127 (G): H 7.652 7.652 8.409 -0.757 RESID 128 (E): N 121.623 121.623 122.041 -0.418 RESID 128 (E): C 179.564 179.564 178.788 0.776 RESID 128 (E): CA 57.803 57.803 58.973 -1.170 RESID 128 (E): CB 28.431 28.431 29.480 -1.049 RESID 128 (E): H 7.487 7.487 7.576 -0.089 RESID 129 (I): N 121.512 121.512 120.097 1.415 RESID 129 (I): C 176.160 176.160 177.300 -1.140 RESID 129 (I): CA 64.812 64.812 64.954 -0.142 RESID 129 (I): CB 37.048 37.048 37.557 -0.509 RESID 129 (I): H 7.989 7.989 7.931 0.058 RESID 130 (Y): N 117.173 117.173 119.440 -2.267 RESID 130 (Y): C 178.253 178.253 177.076 1.177 RESID 130 (Y): CA 55.781 55.781 59.807 -4.027 RESID 130 (Y): CB 35.821 35.821 37.793 -1.972 RESID 130 (Y): H 7.165 7.165 7.627 -0.462 RESID 131 (K): N 116.783 116.783 119.456 -2.673 RESID 131 (K): C 177.704 177.704 178.661 -0.957 RESID 131 (K): CA 59.987 59.987 59.826 0.161 RESID 131 (K): CB 31.065 31.065 32.237 -1.172 RESID 131 (K): H 7.893 7.893 7.795 0.098 RESID 132 (R): N 118.109 118.109 119.928 -1.819 RESID 132 (R): C 179.163 179.163 178.819 0.344 RESID 132 (R): CA 59.443 59.443 59.331 0.112 RESID 132 (R): CB 28.311 28.311 29.674 -1.363 RESID 132 (R): H 7.444 7.444 7.799 -0.355 RESID 133 (W): N 122.208 122.208 118.645 3.563 RESID 133 (W): C 178.412 178.412 178.882 -0.470 RESID 133 (W): CA 57.982 57.982 58.950 -0.968 RESID 133 (W): CB 28.473 28.473 28.485 -0.012 RESID 133 (W): H 7.848 7.848 7.519 0.329 RESID 134 (I): N 119.377 119.377 120.187 -0.810 RESID 134 (I): C 178.229 178.229 178.381 -0.152 RESID 134 (I): CA 64.967 64.967 65.674 -0.707 RESID 134 (I): CB 36.899 36.899 37.646 -0.747 RESID 134 (I): H 8.366 8.366 7.976 0.390 RESID 135 (I): N 121.583 121.583 120.219 1.364 RESID 135 (I): C 178.458 178.458 178.069 0.389 RESID 135 (I): CA 65.759 65.759 65.555 0.205 RESID 135 (I): CB 36.560 36.560 37.666 -1.106 RESID 135 (I): H 8.721 8.721 8.112 0.609 RESID 136 (L): N 122.910 122.910 120.271 2.639 RESID 136 (L): C 180.667 180.667 179.255 1.412 RESID 136 (L): CA 58.390 58.390 58.853 -0.463 RESID 136 (L): CB 40.278 40.278 41.200 -0.923 RESID 136 (L): H 8.195 8.195 8.265 -0.070 RESID 137 (G): N 108.295 108.295 106.902 1.393 RESID 137 (G): C 175.559 175.559 176.213 -0.654 RESID 137 (G): CA 47.061 47.061 47.108 -0.048 RESID 137 (G): H 8.105 8.105 7.992 0.113 RESID 138 (L): N 123.082 123.082 122.339 0.743 RESID 138 (L): C 178.850 178.850 178.595 0.255 RESID 138 (L): CA 57.568 57.568 57.818 -0.250 RESID 138 (L): CB 40.986 40.986 41.504 -0.518 RESID 138 (L): H 9.333 9.333 8.274 1.059 RESID 139 (N): N 117.938 117.938 117.824 0.114 RESID 139 (N): C 177.742 177.742 177.550 0.192 RESID 139 (N): CA 56.583 56.583 56.819 -0.236 RESID 139 (N): CB 38.574 38.574 38.584 -0.010 RESID 139 (N): H 8.607 8.607 8.351 0.256 RESID 140 (K): N 119.634 119.634 120.730 -1.096 RESID 140 (K): C 178.941 178.941 179.114 -0.173 RESID 140 (K): CA 59.532 59.532 58.610 0.922 RESID 140 (K): CB 31.590 31.590 32.184 -0.594 RESID 140 (K): H 7.489 7.489 7.574 -0.085 RESID 141 (I): N 120.495 120.495 119.892 0.603 RESID 141 (I): C 178.242 178.242 177.642 0.600 RESID 141 (I): CA 64.715 64.715 65.479 -0.764 RESID 141 (I): CB 37.361 37.361 38.155 -0.794 RESID 141 (I): H 7.820 7.820 7.817 0.003 RESID 142 (V): N 118.963 118.963 117.521 1.442 RESID 142 (V): C 178.837 178.837 177.148 1.689 RESID 142 (V): CA 65.102 65.102 65.714 -0.612 RESID 142 (V): CB 30.802 30.802 31.698 -0.896 RESID 142 (V): H 8.420 8.420 8.159 0.261 RESID 143 (R): N 118.110 118.110 118.736 -0.626 RESID 143 (R): C 177.905 177.905 178.346 -0.441 RESID 143 (R): CA 58.020 58.020 58.827 -0.807 RESID 143 (R): CB 29.103 29.103 30.352 -1.249 RESID 143 (R): H 7.513 7.513 7.965 -0.452 RESID 144 (M): N 118.063 118.063 115.423 2.640 RESID 144 (M): CA 57.002 57.002 56.799 0.203 RESID 144 (M): CB 31.937 31.937 33.224 -1.287 RESID 144 (M): H 7.708 7.708 7.641 0.067 RESID 150 (I): C 175.950 175.950 178.048 -2.098 RESID 150 (I): CA 54.937 54.937 63.240 -8.303 RESID 151 (L): N 121.739 121.739 121.014 0.725 RESID 151 (L): C 179.081 179.081 177.484 1.597 RESID 151 (L): CA 57.887 57.887 57.615 0.272 RESID 151 (L): CB 40.276 40.276 42.215 -1.939 RESID 151 (L): H 8.088 8.088 8.212 -0.124 RESID 152 (D): N 116.919 116.919 116.850 0.069 RESID 152 (D): CA 54.733 54.733 53.236 1.497 RESID 152 (D): CB 37.577 37.577 41.378 -3.801 RESID 152 (D): H 8.280 8.280 8.011 0.269 RESID 154 (R): C 175.767 175.767 174.915 0.852 RESID 154 (R): CA 53.765 53.765 54.065 -0.300 RESID 154 (R): CB 31.828 31.828 32.469 -0.641 RESID 155 (Q): N 127.597 127.597 124.094 3.503 RESID 155 (Q): C 177.138 177.138 175.617 1.521 RESID 155 (Q): CA 55.402 55.402 55.825 -0.423 RESID 155 (Q): CB 26.369 26.369 29.508 -3.139 RESID 155 (Q): H 7.702 7.702 7.667 0.035 RESID 156 (G): N 116.971 116.971 112.640 4.331 RESID 156 (G): C 173.487 173.487 175.007 -1.520 RESID 156 (G): CA 44.620 44.620 43.016 1.604 RESID 156 (G): H 9.766 9.766 8.478 1.288 RESID 157 (P): C 177.024 177.024 177.286 -0.262 RESID 157 (P): CA 65.236 65.236 64.706 0.530 RESID 158 (K): N 115.398 115.398 115.846 -0.448 RESID 158 (K): C 175.647 175.647 175.801 -0.154 RESID 158 (K): CA 53.552 53.552 55.355 -1.802 RESID 158 (K): CB 31.288 31.288 33.178 -1.890 RESID 158 (K): H 8.449 8.449 7.950 0.499 RESID 159 (E): N 126.015 126.015 121.648 4.367 RESID 159 (E): C 174.613 174.613 174.787 -0.174 RESID 159 (E): CA 53.094 53.094 53.514 -0.420 RESID 159 (E): CB 30.960 30.960 29.263 1.697 RESID 159 (E): H 6.965 6.965 7.569 -0.604 RESID 160 (P): C 177.549 177.549 177.273 0.276 RESID 160 (P): CA 62.981 62.981 63.194 -0.213 RESID 160 (P): CB 31.569 31.569 32.191 -0.622 RESID 161 (F): N 128.330 128.330 125.717 2.613 RESID 161 (F): C 176.802 176.802 177.081 -0.279 RESID 161 (F): CA 62.509 62.509 62.312 0.197 RESID 161 (F): CB 38.425 38.425 39.788 -1.363 RESID 161 (F): H 9.365 9.365 9.139 0.226 RESID 162 (R): N 115.935 115.935 119.021 -3.086 RESID 162 (R): C 177.306 177.306 177.826 -0.520 RESID 162 (R): CA 59.309 59.309 59.464 -0.155 RESID 162 (R): CB 28.973 28.973 29.512 -0.539 RESID 162 (R): H 8.955 8.955 8.506 0.449 RESID 163 (D): N 119.341 119.341 119.539 -0.198 RESID 163 (D): C 178.200 178.200 178.186 0.014 RESID 163 (D): CA 56.673 56.673 57.048 -0.375 RESID 163 (D): CB 39.404 39.404 40.481 -1.077 RESID 163 (D): H 6.915 6.915 7.717 -0.802 RESID 164 (Y): N 124.517 124.517 121.967 2.550 RESID 164 (Y): C 176.010 176.010 176.892 -0.882 RESID 164 (Y): CA 59.022 59.022 61.092 -2.070 RESID 164 (Y): CB 37.334 37.334 38.187 -0.853 RESID 164 (Y): H 7.449 7.449 7.620 -0.171 RESID 165 (V): N 120.308 120.308 118.746 1.562 RESID 165 (V): C 177.809 177.809 178.065 -0.256 RESID 165 (V): CA 66.119 66.119 66.883 -0.764 RESID 165 (V): CB 30.516 30.516 30.399 0.117 RESID 165 (V): H 8.233 8.233 7.943 0.290 RESID 166 (D): N 118.556 118.556 119.504 -0.948 RESID 166 (D): C 178.967 178.967 178.511 0.456 RESID 166 (D): CA 57.397 57.397 57.539 -0.142 RESID 166 (D): CB 40.402 40.402 40.700 -0.298 RESID 166 (D): H 7.477 7.477 7.758 -0.281 RESID 167 (R): N 119.305 119.305 119.400 -0.095 RESID 167 (R): C 179.130 179.130 178.427 0.703 RESID 167 (R): CA 59.632 59.632 59.546 0.086 RESID 167 (R): CB 29.301 29.301 30.050 -0.749 RESID 167 (R): H 7.763 7.763 7.868 -0.105 RESID 168 (F): N 124.615 124.615 120.913 3.702 RESID 168 (F): CA 61.879 61.879 61.689 0.190 RESID 168 (F): H 8.964 8.964 8.556 0.408 RESID 193 (N): C 175.073 175.073 173.940 1.133 RESID 193 (N): CA 52.412 52.412 53.038 -0.626 RESID 193 (N): CB 37.527 37.527 39.962 -2.435 RESID 194 (A): N 124.930 124.930 122.385 2.545 RESID 194 (A): C 175.707 175.707 176.863 -1.156 RESID 194 (A): CA 51.299 51.299 51.712 -0.413 RESID 194 (A): CB 17.885 17.885 19.939 -2.054 RESID 194 (A): H 7.170 7.170 7.630 -0.460 RESID 195 (N): N 119.594 119.594 119.270 0.324 RESID 195 (N): C 172.979 172.979 175.015 -2.036 RESID 195 (N): CA 50.967 50.967 51.848 -0.881 RESID 195 (N): CB 34.808 34.808 36.852 -2.044 RESID 195 (N): H 8.983 8.983 8.180 0.803 RESID 196 (P): C 178.957 178.957 178.069 0.888 RESID 196 (P): CA 66.313 66.313 66.245 0.068 RESID 196 (P): CB 31.188 31.188 31.766 -0.578 RESID 197 (D): N 115.874 115.874 116.822 -0.948 RESID 197 (D): C 179.114 179.114 178.402 0.712 RESID 197 (D): CA 56.882 56.882 56.802 0.080 RESID 197 (D): CB 40.320 40.320 40.357 -0.037 RESID 197 (D): H 7.625 7.625 8.587 -0.962 RESID 198 (C): N 116.924 116.924 120.077 -3.153 RESID 198 (C): C 176.465 176.465 175.993 0.472 RESID 198 (C): CA 63.169 63.169 60.873 2.296 RESID 198 (C): CB 27.167 27.167 27.573 -0.406 RESID 198 (C): H 8.464 8.464 9.157 -0.693 RESID 199 (K): N 122.133 122.133 120.909 1.224 RESID 199 (K): C 178.115 178.115 178.630 -0.515 RESID 199 (K): CA 60.964 60.964 60.191 0.773 RESID 199 (K): CB 31.361 31.361 32.218 -0.857 RESID 199 (K): H 9.412 9.412 8.490 0.922 RESID 200 (T): N 113.262 113.262 115.075 -1.813 RESID 200 (T): C 176.415 176.415 176.439 -0.024 RESID 200 (T): CA 66.219 66.219 66.416 -0.197 RESID 200 (T): CB 68.297 68.297 68.579 -0.282 RESID 200 (T): H 7.494 7.494 7.594 -0.100 RESID 201 (I): N 122.732 122.732 120.522 2.210 RESID 201 (I): C 178.415 178.415 178.518 -0.103 RESID 201 (I): CA 63.967 63.967 62.788 1.179 RESID 201 (I): CB 37.242 37.242 37.090 0.152 RESID 201 (I): H 6.728 6.728 7.137 -0.409 RESID 202 (L): N 119.251 119.251 120.781 -1.530 RESID 202 (L): C 180.658 180.658 179.225 1.433 RESID 202 (L): CA 57.064 57.064 57.875 -0.811 RESID 202 (L): CB 40.987 40.987 41.319 -0.332 RESID 202 (L): H 8.385 8.385 8.555 -0.170 RESID 203 (K): N 119.240 119.240 118.248 0.992 RESID 203 (K): C 178.347 178.347 177.105 1.242 RESID 203 (K): CA 58.297 58.297 57.873 0.424 RESID 203 (K): CB 30.704 30.704 32.597 -1.893 RESID 203 (K): H 8.395 8.395 8.436 -0.041 RESID 204 (A): N 120.584 120.584 120.982 -0.398 RESID 204 (A): C 178.811 178.811 177.622 1.189 RESID 204 (A): CA 52.939 52.939 51.789 1.150 RESID 204 (A): CB 17.462 17.462 19.334 -1.872 RESID 204 (A): H 7.115 7.115 7.411 -0.296 RESID 205 (L): N 118.684 118.684 120.436 -1.752 RESID 205 (L): C 178.468 178.468 177.432 1.036 RESID 205 (L): CA 55.890 55.890 54.342 1.548 RESID 205 (L): CB 41.404 41.404 42.408 -1.004 RESID 205 (L): H 7.352 7.352 7.238 0.114 RESID 206 (G): N 104.984 104.984 107.521 -2.537 RESID 206 (G): C 171.732 171.732 174.595 -2.863 RESID 206 (G): CA 43.912 43.912 44.353 -0.441 RESID 206 (G): H 7.381 7.381 8.363 -0.982 RESID 207 (P): C 178.227 178.227 177.642 0.585 RESID 207 (P): CA 63.017 63.017 63.806 -0.789 RESID 207 (P): CB 30.945 30.945 32.036 -1.091 RESID 208 (G): N 110.320 110.320 106.538 3.782 RESID 208 (G): C 174.622 174.622 173.557 1.065 RESID 208 (G): CA 44.911 44.911 44.452 0.459 RESID 208 (G): H 8.686 8.686 8.292 0.394 RESID 209 (A): N 123.707 123.707 124.513 -0.806 RESID 209 (A): C 177.737 177.737 177.227 0.510 RESID 209 (A): CA 52.003 52.003 52.401 -0.398 RESID 209 (A): CB 18.744 18.744 19.274 -0.530 RESID 209 (A): H 7.150 7.150 7.806 -0.656 RESID 210 (T): N 113.619 113.619 114.870 -1.251 RESID 210 (T): C 175.876 175.876 176.055 -0.179 RESID 210 (T): CA 60.024 60.024 60.844 -0.820 RESID 210 (T): CB 70.901 70.901 70.280 0.621 RESID 210 (T): H 8.527 8.527 7.867 0.660 RESID 211 (L): N 122.955 122.955 124.145 -1.190 RESID 211 (L): C 179.156 179.156 178.504 0.652 RESID 211 (L): CA 57.708 57.708 58.246 -0.538 RESID 211 (L): CB 40.105 40.105 41.934 -1.829 RESID 211 (L): H 8.744 8.744 8.726 0.018 RESID 212 (E): N 117.895 117.895 118.216 -0.321 RESID 212 (E): C 179.562 179.562 178.810 0.752 RESID 212 (E): CA 59.890 59.890 60.021 -0.131 RESID 212 (E): CB 28.175 28.175 29.142 -0.967 RESID 212 (E): H 8.475 8.475 8.723 -0.248 RESID 213 (E): N 120.952 120.952 119.432 1.520 RESID 213 (E): C 180.145 180.145 179.067 1.078 RESID 213 (E): CA 58.972 58.972 58.990 -0.018 RESID 213 (E): CB 28.702 28.702 29.178 -0.476 RESID 213 (E): H 7.697 7.697 7.580 0.117 RESID 214 (M): N 120.336 120.336 119.614 0.722 RESID 214 (M): C 177.479 177.479 178.391 -0.912 RESID 214 (M): CA 59.799 59.799 59.917 -0.118 RESID 214 (M): CB 32.189 32.189 32.579 -0.390 RESID 214 (M): H 8.425 8.425 8.415 0.010 RESID 215 (M): N 117.288 117.288 119.320 -2.032 RESID 215 (M): C 179.727 179.727 178.171 1.556 RESID 215 (M): CA 58.940 58.940 58.507 0.433 RESID 215 (M): CB 31.779 31.779 32.085 -0.306 RESID 215 (M): H 8.724 8.724 8.394 0.330 RESID 216 (T): N 117.071 117.071 115.163 1.908 RESID 216 (T): C 176.723 176.723 177.229 -0.506 RESID 216 (T): CA 66.075 66.075 66.720 -0.645 RESID 216 (T): CB 68.086 68.086 68.666 -0.580 RESID 216 (T): H 8.249 8.249 7.999 0.250 RESID 217 (A): N 123.326 123.326 124.732 -1.406 RESID 217 (A): C 179.598 179.598 178.646 0.952 RESID 217 (A): CA 54.428 54.428 54.437 -0.009 RESID 217 (A): CB 18.026 18.026 18.560 -0.534 RESID 217 (A): H 7.888 7.888 8.230 -0.342 RESID 218 (C): N 111.345 111.345 116.353 -5.008 RESID 218 (C): C 175.569 175.569 173.914 1.655 RESID 218 (C): CA 59.945 59.945 58.450 1.494 RESID 218 (C): CB 27.627 27.627 27.917 -0.290 RESID 218 (C): H 7.323 7.323 7.686 -0.363 RESID 219 (Q): N 122.489 122.489 121.425 1.064 RESID 219 (Q): C 176.515 176.515 176.344 0.171 RESID 219 (Q): CA 57.867 57.867 57.294 0.573 RESID 219 (Q): CB 27.685 27.685 28.937 -1.252 RESID 219 (Q): H 7.449 7.449 7.383 0.066 RESID 220 (G): N 109.961 109.961 113.990 -4.029 RESID 220 (G): C 174.537 174.537 174.137 0.400 RESID 220 (G): CA 44.908 44.908 45.526 -0.618 RESID 220 (G): H 8.537 8.537 8.743 -0.206 N HA C CA CB H RESID 3 (V): -0.624 ----- -0.301 -0.677 -1.982 -0.184 RESID 4 (Q): -0.587 ----- 1.524 0.405 -0.498 -0.201 RESID 5 (N): 3.343 ----- -0.068 -2.480 -1.037 -0.099 RESID 6 (L): -3.377 ----- 0.626 -0.182 -0.460 -0.474 RESID 7 (Q): -2.170 ----- -0.207 -0.055 -0.807 -0.260 RESID 8 (G): 0.699 ----- 0.479 -0.043 ----- 0.434 RESID 9 (Q): 0.569 ----- -0.236 -1.686 -0.838 -0.173 RESID 10 (M): -3.109 ----- -0.407 -0.622 -1.132 -0.237 RESID 11 (V): 1.508 ----- -0.217 0.378 -1.258 0.097 RESID 12 (H): -0.556 ----- ----- 1.211 0.628 0.156 RESID 13 (Q): -0.436 ----- -0.150 -0.190 0.729 0.100 RESID 14 (A): -0.373 ----- 0.260 -0.389 -1.547 0.153 RESID 15 (I): -0.530 ----- -2.171 0.273 0.322 -0.351 RESID 16 (S): 1.079 ----- -0.043 -1.218 -1.271 0.169 RESID 17 (P): ----- ----- 0.577 -0.240 -0.677 ----- RESID 18 (R): -0.344 ----- 0.978 -0.187 -0.313 0.041 RESID 19 (T): 4.215 ----- -0.673 -0.033 -0.328 0.248 RESID 20 (L): -1.114 ----- -0.941 -0.343 -1.191 -0.571 RESID 21 (N): -1.102 ----- 0.103 -0.383 -0.597 0.220 RESID 22 (A): -0.887 ----- ----- -0.703 -0.734 -0.275 RESID 23 (W): ----- ----- -2.040 -2.107 ----- ----- RESID 24 (V): 3.048 ----- 0.612 1.063 0.081 0.047 RESID 25 (K): -3.709 ----- -0.176 -1.102 -1.718 0.142 RESID 26 (V): ----- ----- -0.512 -1.074 ----- ----- RESID 27 (V): 1.627 ----- 1.320 -0.768 ----- -0.103 RESID 28 (E): 0.638 ----- -0.785 -0.573 -0.608 0.571 RESID 29 (E): -2.064 ----- -0.213 0.002 -0.285 -0.039 RESID 30 (K): -3.668 ----- 0.780 1.132 1.241 0.032 RESID 31 (A): 0.202 ----- -2.698 -1.852 -2.023 0.477 RESID 32 (F): -2.723 ----- 0.134 1.975 -1.644 -1.050 RESID 33 (S): -3.313 ----- -1.341 0.366 -0.223 -0.603 RESID 34 (P): ----- ----- 0.148 0.407 -0.860 ----- RESID 35 (E): 0.429 ----- -1.171 -0.697 0.267 -0.257 RESID 36 (V): -2.508 ----- -1.170 -1.510 -0.417 0.154 RESID 37 (I): -0.933 ----- 0.410 0.010 -1.394 -0.091 RESID 38 (P): ----- ----- 1.165 -0.990 -1.961 ----- RESID 39 (M): -0.689 ----- -0.972 0.031 -0.616 -0.554 RESID 40 (F): 0.242 ----- 1.801 -0.128 -1.210 -0.090 RESID 41 (S): -0.816 ----- -1.164 1.001 ----- 0.257 RESID 42 (A): -3.297 ----- 0.586 -0.467 -1.136 0.049 RESID 43 (L): ----- ----- -1.609 -1.132 ----- ----- RESID 44 (S): -2.086 ----- 0.570 0.279 0.514 -0.454 RESID 45 (E): 2.282 ----- 0.440 0.370 -1.184 -0.181 RESID 46 (G): 3.595 ----- 0.558 0.173 ----- 0.646 RESID 47 (A): -4.299 ----- 1.220 0.710 -0.072 -0.028 RESID 48 (T): -6.352 ----- 0.100 -0.154 0.250 0.619 RESID 49 (P): ----- ----- -1.543 0.459 -1.825 ----- RESID 50 (Q): -0.826 ----- 1.112 0.726 0.097 0.447 RESID 51 (D): 0.236 ----- -0.853 -0.057 0.180 0.270 RESID 52 (L): 0.182 ----- -0.166 -0.381 -2.410 -0.319 RESID 53 (N): 0.971 ----- 0.248 0.034 -1.289 0.226 RESID 54 (T): 1.729 ----- 0.414 0.059 -1.065 0.304 RESID 55 (M): 0.386 ----- -0.343 2.004 0.321 -0.125 RESID 56 (L): 0.387 ----- -0.391 0.005 -1.057 0.327 RESID 57 (N): -2.015 ----- -0.813 -1.395 -0.787 -0.249 RESID 58 (T): -3.765 ----- -0.846 -1.735 -0.123 -0.300 RESID 59 (V): 4.800 ----- -0.313 2.305 -1.227 -0.242 RESID 60 (G): 2.633 ----- -0.801 -2.355 ----- 0.660 RESID 61 (G): 1.068 ----- -1.382 -0.954 ----- -0.049 RESID 62 (H): -3.840 ----- ----- -0.309 0.465 0.641 RESID 63 (Q): -4.077 ----- 1.676 0.843 -1.076 0.362 RESID 64 (A): -0.945 ----- 1.627 0.092 -1.011 0.197 RESID 65 (A): 2.075 ----- -0.071 -0.469 -1.059 -0.115 RESID 66 (M): -1.983 ----- 0.639 -0.891 -1.524 -0.213 RESID 67 (Q): 0.675 ----- 0.181 -0.386 -1.240 -0.011 RESID 68 (M): 0.712 ----- 0.798 0.994 -0.022 -0.138 RESID 69 (L): 1.510 ----- -0.279 -0.038 -1.006 -0.090 RESID 70 (K): -0.147 ----- 0.281 -0.811 -1.497 0.001 RESID 71 (E): 1.655 ----- 0.360 -0.508 -1.049 0.173 RESID 72 (T): 3.195 ----- -0.512 0.699 -0.643 0.028 RESID 73 (I): -0.016 ----- -1.150 0.110 -0.751 -0.286 RESID 74 (N): -1.088 ----- 0.550 -0.566 -0.641 -0.443 RESID 75 (E): 2.032 ----- 0.526 -0.106 -0.921 -0.017 RESID 76 (E): 1.381 ----- 0.949 -0.399 -2.030 -0.074 RESID 77 (A): 2.856 ----- -0.198 -0.578 -1.422 0.362 RESID 78 (A): -1.035 ----- 1.575 -0.481 -1.610 -0.249 RESID 79 (E): 2.329 ----- 0.123 -1.577 -1.369 0.039 RESID 80 (W): -0.417 ----- 1.826 0.901 -0.966 -0.304 RESID 81 (D): 1.973 ----- -0.049 -0.099 -0.837 0.000 RESID 82 (R): 1.842 ----- -0.064 0.554 -0.638 0.432 RESID 83 (L): -1.412 ----- -0.083 -1.490 -1.199 -0.278 RESID 84 (H): 1.179 ----- ----- -0.076 -1.985 -0.304 RESID 85 (P): ----- ----- 0.865 0.150 -1.269 ----- RESID 86 (V): -0.826 ----- 0.084 -1.777 0.134 -0.087 RESID 87 (H): -0.485 ----- ----- 0.024 -1.777 0.266 RESID 88 (A): -0.747 ----- -0.395 -0.697 -1.172 -0.044 RESID 89 (G): 0.633 ----- -1.785 -0.359 ----- -0.216 RESID 90 (P): ----- ----- 0.851 -0.254 -1.208 ----- RESID 91 (I): 5.475 ----- 0.030 -0.192 -1.342 0.267 RESID 92 (A): 1.216 ----- -2.197 -0.701 -1.293 -0.295 RESID 93 (P): ----- ----- 0.941 -1.068 -1.230 ----- RESID 94 (G): 7.859 ----- 0.616 0.071 ----- 0.420 RESID 95 (Q): 1.599 ----- 0.454 -0.517 -2.261 -0.051 RESID 96 (M): 0.964 ----- 0.616 0.637 -1.154 0.046 RESID 97 (R): -2.013 ----- -0.650 -1.387 -1.690 0.211 RESID 98 (E): 0.989 ----- -0.480 -0.267 -1.039 -0.235 RESID 99 (P): ----- ----- 0.445 0.243 ----- ----- RESID 100 (R): 1.165 ----- 0.077 -1.236 -1.553 1.307 RESID 101 (G): 8.089 ----- 0.268 0.340 ----- 2.377 RESID 102 (S): -0.202 ----- 0.646 -0.747 -0.962 0.687 RESID 103 (D): -0.696 ----- 1.486 -0.676 0.308 -0.078 RESID 104 (I): 6.758 ----- -3.706 0.979 -1.643 -0.123 RESID 105 (A): -5.546 ----- -0.368 -1.530 -1.597 -0.645 RESID 106 (G): -4.162 ----- -1.538 -0.930 ----- -0.387 RESID 107 (T): -1.945 ----- 1.523 -1.008 -0.934 0.238 RESID 108 (T): -8.020 ----- 0.103 -1.331 -0.702 -0.525 RESID 109 (S): -4.003 ----- 0.824 -3.044 0.129 -0.628 RESID 110 (T): -2.621 ----- 0.314 -2.125 0.709 0.491 RESID 111 (L): -2.221 ----- -0.214 -0.509 -1.877 0.268 RESID 112 (Q): -2.584 ----- 2.043 -0.579 -1.134 -0.745 RESID 113 (E): 2.984 ----- -1.345 -0.999 -0.591 -0.854 RESID 114 (Q): -1.375 ----- -0.537 0.195 -1.955 -0.268 RESID 115 (I): -1.590 ----- 1.405 0.188 -0.348 -0.055 RESID 116 (G): 3.333 ----- -0.630 -0.156 ----- -0.118 RESID 117 (W): -0.975 ----- 0.626 2.181 -2.433 0.175 RESID 118 (M): -1.478 ----- 0.032 0.854 1.617 0.073 RESID 119 (T): -2.391 ----- -0.802 -0.829 0.148 0.019 RESID 120 (H): 1.022 ----- ----- 0.445 -3.113 -0.631 RESID 121 (N): 0.343 ----- -0.588 -1.146 0.917 -0.014 RESID 123 (P): ----- ----- 1.467 0.417 -0.485 ----- RESID 124 (I): 0.856 ----- 1.464 1.528 -0.690 -0.476 RESID 125 (P): ----- ----- -0.524 0.105 -1.866 ----- RESID 126 (V): -0.751 ----- -0.422 -0.323 -0.985 0.983 RESID 127 (G): -2.107 ----- -0.759 -0.407 ----- -0.757 RESID 128 (E): -0.418 ----- 0.776 -1.170 -1.049 -0.089 RESID 129 (I): 1.415 ----- -1.140 -0.142 -0.509 0.058 RESID 130 (Y): -2.267 ----- 1.177 -4.027 -1.972 -0.462 RESID 131 (K): -2.673 ----- -0.957 0.161 -1.172 0.098 RESID 132 (R): -1.819 ----- 0.344 0.112 -1.363 -0.355 RESID 133 (W): 3.563 ----- -0.470 -0.968 -0.012 0.329 RESID 134 (I): -0.810 ----- -0.152 -0.707 -0.747 0.390 RESID 135 (I): 1.364 ----- 0.389 0.205 -1.106 0.609 RESID 136 (L): 2.639 ----- 1.412 -0.463 -0.923 -0.070 RESID 137 (G): 1.393 ----- -0.654 -0.048 ----- 0.113 RESID 138 (L): 0.743 ----- 0.255 -0.250 -0.518 1.059 RESID 139 (N): 0.114 ----- 0.192 -0.236 -0.010 0.256 RESID 140 (K): -1.096 ----- -0.173 0.922 -0.594 -0.085 RESID 141 (I): 0.603 ----- 0.600 -0.764 -0.794 0.003 RESID 142 (V): 1.442 ----- 1.689 -0.612 -0.896 0.261 RESID 143 (R): -0.626 ----- -0.441 -0.807 -1.249 -0.452 RESID 144 (M): 2.640 ----- ----- 0.203 -1.287 0.067 RESID 150 (I): ----- ----- -2.098 -8.303 ----- ----- RESID 151 (L): 0.725 ----- 1.597 0.272 -1.939 -0.124 RESID 152 (D): 0.069 ----- ----- 1.497 -3.801 0.269 RESID 154 (R): ----- ----- 0.852 -0.300 -0.641 ----- RESID 155 (Q): 3.503 ----- 1.521 -0.423 -3.139 0.035 RESID 156 (G): 4.331 ----- -1.520 1.604 ----- 1.288 RESID 157 (P): ----- ----- -0.262 0.530 ----- ----- RESID 158 (K): -0.448 ----- -0.154 -1.802 -1.890 0.499 RESID 159 (E): 4.367 ----- -0.174 -0.420 1.697 -0.604 RESID 160 (P): ----- ----- 0.276 -0.213 -0.622 ----- RESID 161 (F): 2.613 ----- -0.279 0.197 -1.363 0.226 RESID 162 (R): -3.086 ----- -0.520 -0.155 -0.539 0.449 RESID 163 (D): -0.198 ----- 0.014 -0.375 -1.077 -0.802 RESID 164 (Y): 2.550 ----- -0.882 -2.070 -0.853 -0.171 RESID 165 (V): 1.562 ----- -0.256 -0.764 0.117 0.290 RESID 166 (D): -0.948 ----- 0.456 -0.142 -0.298 -0.281 RESID 167 (R): -0.095 ----- 0.703 0.086 -0.749 -0.105 RESID 168 (F): 3.702 ----- ----- 0.190 ----- 0.408 RESID 193 (N): ----- ----- 1.133 -0.626 -2.435 ----- RESID 194 (A): 2.545 ----- -1.156 -0.413 -2.054 -0.460 RESID 195 (N): 0.324 ----- -2.036 -0.881 -2.044 0.803 RESID 196 (P): ----- ----- 0.888 0.068 -0.578 ----- RESID 197 (D): -0.948 ----- 0.712 0.080 -0.037 -0.962 RESID 198 (C): -3.153 ----- 0.472 2.296 -0.406 -0.693 RESID 199 (K): 1.224 ----- -0.515 0.773 -0.857 0.922 RESID 200 (T): -1.813 ----- -0.024 -0.197 -0.282 -0.100 RESID 201 (I): 2.210 ----- -0.103 1.179 0.152 -0.409 RESID 202 (L): -1.530 ----- 1.433 -0.811 -0.332 -0.170 RESID 203 (K): 0.992 ----- 1.242 0.424 -1.893 -0.041 RESID 204 (A): -0.398 ----- 1.189 1.150 -1.872 -0.296 RESID 205 (L): -1.752 ----- 1.036 1.548 -1.004 0.114 RESID 206 (G): -2.537 ----- -2.863 -0.441 ----- -0.982 RESID 207 (P): ----- ----- 0.585 -0.789 -1.091 ----- RESID 208 (G): 3.782 ----- 1.065 0.459 ----- 0.394 RESID 209 (A): -0.806 ----- 0.510 -0.398 -0.530 -0.656 RESID 210 (T): -1.251 ----- -0.179 -0.820 0.621 0.660 RESID 211 (L): -1.190 ----- 0.652 -0.538 -1.829 0.018 RESID 212 (E): -0.321 ----- 0.752 -0.131 -0.967 -0.248 RESID 213 (E): 1.520 ----- 1.078 -0.018 -0.476 0.117 RESID 214 (M): 0.722 ----- -0.912 -0.118 -0.390 0.010 RESID 215 (M): -2.032 ----- 1.556 0.433 -0.306 0.330 RESID 216 (T): 1.908 ----- -0.506 -0.645 -0.580 0.250 RESID 217 (A): -1.406 ----- 0.952 -0.009 -0.534 -0.342 RESID 218 (C): -5.008 ----- 1.655 1.494 -0.290 -0.363 RESID 219 (Q): 1.064 ----- 0.171 0.573 -1.252 0.066 RESID 220 (G): -4.029 ----- 0.400 -0.618 ----- -0.206 DATA CS_STAT_INFO N RMS: 2.512 ppm Count: 168 Average Difference: -0.003 +/- 2.519 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.994 ppm Count: 179 Average Difference: -0.057 +/- 0.995 ppm DATA CS_STAT_INFO CA RMS: 1.129 ppm Count: 188 Average Difference: 0.269 +/- 1.100 ppm DATA CS_STAT_INFO CB RMS: 1.266 ppm Count: 164 Average Difference: 0.905 +/- 0.888 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 168 Average Difference: -0.007 +/- 0.452 ppm ############################################################################ For conformer 54: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 118.192 3.605 RESID 2 (I): C 175.076 175.076 175.006 0.070 RESID 2 (I): CA 60.065 60.065 59.892 0.173 RESID 2 (I): CB 36.922 36.922 41.330 -4.408 RESID 2 (I): H 8.833 8.833 8.028 0.805 RESID 3 (V): N 123.386 123.386 120.374 3.012 RESID 3 (V): C 173.600 173.600 173.919 -0.319 RESID 3 (V): CA 58.889 58.889 60.156 -1.266 RESID 3 (V): CB 34.329 34.329 35.765 -1.436 RESID 3 (V): H 8.866 8.866 8.891 -0.025 RESID 4 (Q): N 122.509 122.509 122.539 -0.030 RESID 4 (Q): C 176.878 176.878 175.773 1.105 RESID 4 (Q): CA 54.598 54.598 54.653 -0.055 RESID 4 (Q): CB 29.830 29.830 30.836 -1.006 RESID 4 (Q): H 8.295 8.295 8.516 -0.221 RESID 5 (N): N 124.919 124.919 123.197 1.722 RESID 5 (N): C 177.265 177.265 177.421 -0.156 RESID 5 (N): CA 50.735 50.735 53.579 -2.844 RESID 5 (N): CB 38.044 38.044 39.480 -1.436 RESID 5 (N): H 8.826 8.826 8.762 0.064 RESID 6 (L): N 119.054 119.054 124.170 -5.116 RESID 6 (L): C 178.117 178.117 177.086 1.031 RESID 6 (L): CA 57.091 57.091 57.327 -0.236 RESID 6 (L): CB 40.486 40.486 42.088 -1.602 RESID 6 (L): H 8.122 8.122 8.659 -0.537 RESID 7 (Q): N 116.418 116.418 117.840 -1.422 RESID 7 (Q): C 176.219 176.219 176.151 0.068 RESID 7 (Q): CA 55.744 55.744 55.634 0.110 RESID 7 (Q): CB 27.704 27.704 28.736 -1.032 RESID 7 (Q): H 7.508 7.508 8.095 -0.587 RESID 8 (G): N 108.195 108.195 106.368 1.827 RESID 8 (G): C 174.173 174.173 173.848 0.325 RESID 8 (G): CA 44.989 44.989 45.036 -0.047 RESID 8 (G): H 8.030 8.030 7.537 0.493 RESID 9 (Q): N 120.479 120.479 119.331 1.148 RESID 9 (Q): C 175.131 175.131 175.493 -0.362 RESID 9 (Q): CA 53.889 53.889 55.048 -1.159 RESID 9 (Q): CB 28.735 28.735 29.361 -0.626 RESID 9 (Q): H 7.856 7.856 8.022 -0.166 RESID 10 (M): N 121.290 121.290 122.382 -1.092 RESID 10 (M): C 175.928 175.928 176.618 -0.690 RESID 10 (M): CA 53.759 53.759 53.567 0.192 RESID 10 (M): CB 30.347 30.347 30.814 -0.467 RESID 10 (M): H 8.403 8.403 8.589 -0.186 RESID 11 (V): N 120.364 120.364 118.968 1.396 RESID 11 (V): C 174.208 174.208 174.162 0.046 RESID 11 (V): CA 59.235 59.235 58.881 0.354 RESID 11 (V): CB 34.606 34.606 34.922 -0.316 RESID 11 (V): H 9.036 9.036 8.961 0.075 RESID 12 (H): N 121.877 121.877 118.483 3.394 RESID 12 (H): CA 56.827 56.827 53.995 2.832 RESID 12 (H): CB 31.713 31.713 30.357 1.356 RESID 12 (H): H 8.642 8.642 7.731 0.911 RESID 13 (Q): N 126.102 126.102 124.403 1.699 RESID 13 (Q): C 173.703 173.703 174.689 -0.986 RESID 13 (Q): CA 53.626 53.626 54.310 -0.684 RESID 13 (Q): CB 31.524 31.524 30.340 1.184 RESID 13 (Q): H 7.905 7.905 8.164 -0.259 RESID 14 (A): N 125.798 125.798 127.421 -1.623 RESID 14 (A): C 178.115 178.115 177.759 0.356 RESID 14 (A): CA 51.739 51.739 52.219 -0.480 RESID 14 (A): CB 18.009 18.009 19.589 -1.580 RESID 14 (A): H 8.248 8.248 8.380 -0.132 RESID 15 (I): N 121.853 121.853 122.513 -0.660 RESID 15 (I): C 174.670 174.670 176.072 -1.402 RESID 15 (I): CA 61.604 61.604 61.727 -0.123 RESID 15 (I): CB 37.613 37.613 38.928 -1.315 RESID 15 (I): H 8.207 8.207 8.563 -0.356 RESID 16 (S): N 123.681 123.681 124.180 -0.499 RESID 16 (S): C 174.298 174.298 174.235 0.063 RESID 16 (S): CA 55.823 55.823 57.069 -1.246 RESID 16 (S): CB 63.057 63.057 63.862 -0.805 RESID 16 (S): H 8.391 8.391 8.289 0.102 RESID 17 (P): C 178.827 178.827 178.048 0.779 RESID 17 (P): CA 65.038 65.038 65.093 -0.055 RESID 17 (P): CB 31.142 31.142 31.863 -0.721 RESID 18 (R): N 116.467 116.467 116.294 0.173 RESID 18 (R): C 179.351 179.351 178.309 1.042 RESID 18 (R): CA 58.853 58.853 58.834 0.019 RESID 18 (R): CB 28.926 28.926 29.413 -0.487 RESID 18 (R): H 7.914 7.914 7.778 0.136 RESID 19 (T): N 119.838 119.838 115.598 4.240 RESID 19 (T): C 175.796 175.796 176.346 -0.550 RESID 19 (T): CA 65.919 65.919 66.138 -0.219 RESID 19 (T): CB 67.762 67.762 68.479 -0.717 RESID 19 (T): H 7.620 7.620 7.285 0.335 RESID 20 (L): N 121.383 121.383 123.650 -2.267 RESID 20 (L): C 178.591 178.591 178.549 0.042 RESID 20 (L): CA 57.802 57.802 58.503 -0.701 RESID 20 (L): CB 40.426 40.426 41.826 -1.400 RESID 20 (L): H 7.963 7.963 8.576 -0.613 RESID 21 (N): N 116.284 116.284 118.187 -1.903 RESID 21 (N): C 177.526 177.526 177.618 -0.092 RESID 21 (N): CA 55.679 55.679 55.911 -0.232 RESID 21 (N): CB 37.657 37.657 37.306 0.351 RESID 21 (N): H 8.518 8.518 8.429 0.089 RESID 22 (A): N 122.464 122.464 123.434 -0.970 RESID 22 (A): CA 54.486 54.486 55.028 -0.542 RESID 22 (A): CB 17.409 17.409 18.137 -0.727 RESID 22 (A): H 7.686 7.686 7.977 -0.291 RESID 23 (W): C 175.906 175.906 178.132 -2.226 RESID 23 (W): CA 58.118 58.118 60.149 -2.031 RESID 24 (V): N 118.364 118.364 119.479 -1.115 RESID 24 (V): C 178.306 178.306 177.508 0.798 RESID 24 (V): CA 66.121 66.121 65.788 0.333 RESID 24 (V): CB 30.675 30.675 31.543 -0.868 RESID 24 (V): H 8.211 8.211 8.223 -0.012 RESID 25 (K): N 118.058 118.058 120.829 -2.771 RESID 25 (K): C 178.704 178.704 178.697 0.007 RESID 25 (K): CA 58.386 58.386 59.544 -1.157 RESID 25 (K): CB 30.792 30.792 32.331 -1.539 RESID 25 (K): H 7.664 7.664 7.579 0.085 RESID 26 (V): C 177.469 177.469 177.998 -0.529 RESID 26 (V): CA 65.601 65.601 66.757 -1.156 RESID 27 (V): N 120.450 120.450 119.091 1.359 RESID 27 (V): C 179.017 179.017 177.783 1.234 RESID 27 (V): CA 65.332 65.332 66.251 -0.919 RESID 27 (V): H 7.267 7.267 7.358 -0.091 RESID 28 (E): N 120.013 120.013 119.410 0.603 RESID 28 (E): C 178.548 178.548 179.296 -0.748 RESID 28 (E): CA 58.829 58.829 59.224 -0.395 RESID 28 (E): CB 28.996 28.996 29.579 -0.583 RESID 28 (E): H 8.152 8.152 7.588 0.564 RESID 29 (E): N 116.341 116.341 118.327 -1.986 RESID 29 (E): C 178.425 178.425 178.616 -0.191 RESID 29 (E): CA 58.074 58.074 58.088 -0.014 RESID 29 (E): CB 29.963 29.963 30.240 -0.277 RESID 29 (E): H 8.016 8.016 8.044 -0.028 RESID 30 (K): N 115.917 115.917 119.741 -3.824 RESID 30 (K): C 176.723 176.723 175.636 1.087 RESID 30 (K): CA 54.979 54.979 53.889 1.090 RESID 30 (K): CB 31.428 31.428 29.979 1.449 RESID 30 (K): H 8.305 8.305 8.292 0.013 RESID 31 (A): N 123.568 123.568 123.701 -0.133 RESID 31 (A): C 174.002 174.002 176.893 -2.891 RESID 31 (A): CA 52.659 52.659 54.443 -1.784 RESID 31 (A): CB 16.561 16.561 18.421 -1.860 RESID 31 (A): H 7.776 7.776 7.366 0.410 RESID 32 (F): N 113.734 113.734 116.011 -2.277 RESID 32 (F): C 174.655 174.655 174.560 0.095 RESID 32 (F): CA 57.609 57.609 56.320 1.289 RESID 32 (F): CB 36.684 36.684 38.210 -1.526 RESID 32 (F): H 7.165 7.165 8.389 -1.224 RESID 33 (S): N 114.771 114.771 118.955 -4.184 RESID 33 (S): C 173.330 173.330 174.179 -0.849 RESID 33 (S): CA 56.575 56.575 58.072 -1.497 RESID 33 (S): CB 62.710 62.710 63.222 -0.512 RESID 33 (S): H 7.103 7.103 7.594 -0.491 RESID 34 (P): C 178.587 178.587 178.380 0.207 RESID 34 (P): CA 65.758 65.758 65.399 0.359 RESID 34 (P): CB 30.853 30.853 31.791 -0.938 RESID 35 (E): N 116.146 116.146 117.335 -1.189 RESID 35 (E): C 177.344 177.344 178.661 -1.317 RESID 35 (E): CA 58.325 58.325 59.046 -0.721 RESID 35 (E): CB 28.896 28.896 28.612 0.284 RESID 35 (E): H 8.524 8.524 8.907 -0.383 RESID 36 (V): N 117.234 117.234 119.995 -2.761 RESID 36 (V): C 176.812 176.812 177.554 -0.742 RESID 36 (V): CA 64.662 64.662 66.243 -1.581 RESID 36 (V): CB 30.815 30.815 31.732 -0.917 RESID 36 (V): H 8.182 8.182 7.919 0.263 RESID 37 (I): N 119.576 119.576 120.428 -0.852 RESID 37 (I): C 175.364 175.364 174.957 0.407 RESID 37 (I): CA 67.294 67.294 67.121 0.173 RESID 37 (I): CB 34.073 34.073 35.555 -1.482 RESID 37 (I): H 7.438 7.438 7.526 -0.088 RESID 38 (P): C 180.208 180.208 178.921 1.287 RESID 38 (P): CA 64.949 64.949 66.010 -1.061 RESID 38 (P): CB 29.647 29.647 31.384 -1.737 RESID 39 (M): N 116.366 116.366 117.004 -0.638 RESID 39 (M): C 177.328 177.328 178.533 -1.205 RESID 39 (M): CA 57.774 57.774 57.443 0.331 RESID 39 (M): CB 31.107 31.107 31.774 -0.667 RESID 39 (M): H 7.018 7.018 7.578 -0.560 RESID 40 (F): N 120.980 120.980 121.215 -0.235 RESID 40 (F): C 178.739 178.739 177.138 1.601 RESID 40 (F): CA 61.458 61.458 61.128 0.330 RESID 40 (F): CB 37.615 37.615 38.631 -1.016 RESID 40 (F): H 8.748 8.748 8.976 -0.228 RESID 41 (S): N 114.837 114.837 115.548 -0.711 RESID 41 (S): C 175.784 175.784 176.642 -0.858 RESID 41 (S): CA 61.979 61.979 61.625 0.354 RESID 41 (S): H 8.327 8.327 8.037 0.290 RESID 42 (A): N 122.409 122.409 124.631 -2.222 RESID 42 (A): C 180.423 180.423 180.209 0.214 RESID 42 (A): CA 54.191 54.191 54.714 -0.523 RESID 42 (A): CB 17.418 17.418 18.446 -1.028 RESID 42 (A): H 7.703 7.703 7.656 0.047 RESID 43 (L): C 176.663 176.663 178.135 -1.472 RESID 43 (L): CA 55.701 55.701 56.815 -1.114 RESID 44 (S): N 109.630 109.630 112.113 -2.483 RESID 44 (S): C 174.789 174.789 174.495 0.294 RESID 44 (S): CA 57.060 57.060 57.309 -0.249 RESID 44 (S): CB 62.801 62.801 62.568 0.233 RESID 44 (S): H 7.083 7.083 7.513 -0.430 RESID 45 (E): N 125.573 125.573 122.552 3.021 RESID 45 (E): C 178.209 178.209 177.556 0.653 RESID 45 (E): CA 57.828 57.828 57.256 0.572 RESID 45 (E): CB 28.286 28.286 28.925 -0.639 RESID 45 (E): H 7.005 7.005 7.248 -0.243 RESID 46 (G): N 115.883 115.883 110.811 5.072 RESID 46 (G): C 174.335 174.335 173.935 0.400 RESID 46 (G): CA 45.438 45.438 45.199 0.239 RESID 46 (G): H 9.218 9.218 8.607 0.611 RESID 47 (A): N 120.289 120.289 124.550 -4.261 RESID 47 (A): C 178.457 178.457 177.209 1.248 RESID 47 (A): CA 52.699 52.699 51.989 0.710 RESID 47 (A): CB 19.300 19.300 19.349 -0.049 RESID 47 (A): H 7.425 7.425 7.442 -0.017 RESID 48 (T): N 109.456 109.456 115.842 -6.386 RESID 48 (T): C 174.625 174.625 174.530 0.095 RESID 48 (T): CA 59.497 59.497 59.661 -0.164 RESID 48 (T): CB 68.913 68.913 68.639 0.274 RESID 48 (T): H 8.714 8.714 8.052 0.662 RESID 49 (P): C 176.943 176.943 178.695 -1.752 RESID 49 (P): CA 66.751 66.751 66.302 0.449 RESID 49 (P): CB 29.736 29.736 31.612 -1.876 RESID 50 (Q): N 116.430 116.430 117.048 -0.618 RESID 50 (Q): C 178.919 178.919 177.956 0.963 RESID 50 (Q): CA 59.693 59.693 58.891 0.802 RESID 50 (Q): CB 28.084 28.084 27.940 0.144 RESID 50 (Q): H 8.343 8.343 8.005 0.338 RESID 51 (D): N 120.777 120.777 120.416 0.361 RESID 51 (D): C 178.224 178.224 178.963 -0.739 RESID 51 (D): CA 57.243 57.243 57.281 -0.038 RESID 51 (D): CB 40.659 40.659 40.486 0.173 RESID 51 (D): H 7.911 7.911 7.588 0.323 RESID 52 (L): N 120.348 120.348 119.997 0.351 RESID 52 (L): C 178.982 178.982 179.113 -0.131 RESID 52 (L): CA 57.719 57.719 57.974 -0.255 RESID 52 (L): CB 39.370 39.370 41.800 -2.430 RESID 52 (L): H 8.047 8.047 8.314 -0.267 RESID 53 (N): N 118.184 118.184 117.073 1.111 RESID 53 (N): C 178.149 178.149 177.538 0.611 RESID 53 (N): CA 56.040 56.040 56.042 -0.002 RESID 53 (N): CB 36.716 36.716 38.449 -1.733 RESID 53 (N): H 8.598 8.598 8.397 0.201 RESID 54 (T): N 120.221 120.221 118.193 2.028 RESID 54 (T): C 177.093 177.093 176.719 0.374 RESID 54 (T): CA 66.747 66.747 67.070 -0.323 RESID 54 (T): CB 67.605 67.605 68.614 -1.009 RESID 54 (T): H 8.376 8.376 8.053 0.323 RESID 55 (M): N 120.351 120.351 119.900 0.451 RESID 55 (M): C 179.471 179.471 178.834 0.637 RESID 55 (M): CA 59.922 59.922 57.909 2.013 RESID 55 (M): CB 32.091 32.091 31.930 0.161 RESID 55 (M): H 7.899 7.899 7.905 -0.006 RESID 56 (L): N 121.056 121.056 119.476 1.580 RESID 56 (L): C 178.977 178.977 179.505 -0.528 RESID 56 (L): CA 57.792 57.792 57.465 0.327 RESID 56 (L): CB 40.223 40.223 41.425 -1.202 RESID 56 (L): H 8.531 8.531 7.988 0.543 RESID 57 (N): N 116.462 116.462 118.119 -1.657 RESID 57 (N): C 177.102 177.102 177.701 -0.599 RESID 57 (N): CA 54.773 54.773 56.456 -1.683 RESID 57 (N): CB 37.592 37.592 38.645 -1.053 RESID 57 (N): H 8.376 8.376 8.608 -0.232 RESID 58 (T): N 111.759 111.759 115.748 -3.989 RESID 58 (T): C 174.958 174.958 175.511 -0.553 RESID 58 (T): CA 63.640 63.640 65.522 -1.883 RESID 58 (T): CB 69.069 69.069 69.425 -0.356 RESID 58 (T): H 7.485 7.485 7.735 -0.250 RESID 59 (V): N 120.111 120.111 114.794 5.317 RESID 59 (V): C 175.994 175.994 176.355 -0.361 RESID 59 (V): CA 62.564 62.564 60.243 2.321 RESID 59 (V): CB 30.523 30.523 31.787 -1.264 RESID 59 (V): H 7.304 7.304 7.524 -0.220 RESID 60 (G): N 113.268 113.268 110.650 2.618 RESID 60 (G): C 174.472 174.472 175.289 -0.817 RESID 60 (G): CA 44.892 44.892 47.223 -2.331 RESID 60 (G): H 8.192 8.192 7.525 0.667 RESID 61 (G): N 108.982 108.982 107.947 1.035 RESID 61 (G): C 173.931 173.931 175.356 -1.425 RESID 61 (G): CA 44.891 44.891 45.866 -0.975 RESID 61 (G): H 8.208 8.208 8.260 -0.052 RESID 62 (H): N 119.366 119.366 122.211 -2.845 RESID 62 (H): CA 55.375 55.375 55.813 -0.438 RESID 62 (H): CB 28.338 28.338 28.124 0.214 RESID 62 (H): H 8.250 8.250 7.643 0.607 RESID 63 (Q): N 120.109 120.109 125.625 -5.516 RESID 63 (Q): C 178.616 178.616 177.063 1.553 RESID 63 (Q): CA 60.120 60.120 59.745 0.375 RESID 63 (Q): CB 27.520 27.520 28.908 -1.388 RESID 63 (Q): H 8.314 8.314 7.894 0.420 RESID 64 (A): N 122.074 122.074 121.747 0.327 RESID 64 (A): C 180.645 180.645 179.136 1.509 RESID 64 (A): CA 54.781 54.781 54.739 0.042 RESID 64 (A): CB 16.830 16.830 17.676 -0.846 RESID 64 (A): H 8.641 8.641 8.417 0.224 RESID 65 (A): N 122.037 122.037 120.602 1.435 RESID 65 (A): C 179.165 179.165 178.924 0.241 RESID 65 (A): CA 54.300 54.300 54.801 -0.501 RESID 65 (A): CB 17.403 17.403 18.358 -0.955 RESID 65 (A): H 7.947 7.947 8.033 -0.086 RESID 66 (M): N 115.905 115.905 118.807 -2.902 RESID 66 (M): C 179.427 179.427 178.343 1.084 RESID 66 (M): CA 56.210 56.210 59.094 -2.884 RESID 66 (M): CB 29.680 29.680 32.614 -2.934 RESID 66 (M): H 8.328 8.328 8.518 -0.190 RESID 67 (Q): N 120.620 120.620 118.342 2.278 RESID 67 (Q): C 178.381 178.381 178.412 -0.031 RESID 67 (Q): CA 58.494 58.494 58.850 -0.356 RESID 67 (Q): CB 26.902 26.902 28.591 -1.689 RESID 67 (Q): H 8.177 8.177 8.163 0.014 RESID 68 (M): N 119.708 119.708 120.752 -1.044 RESID 68 (M): C 179.669 179.669 178.384 1.285 RESID 68 (M): CA 58.422 58.422 59.283 -0.861 RESID 68 (M): CB 31.717 31.717 32.630 -0.913 RESID 68 (M): H 7.565 7.565 7.644 -0.079 RESID 69 (L): N 123.233 123.233 119.570 3.663 RESID 69 (L): C 178.454 178.454 178.916 -0.462 RESID 69 (L): CA 58.509 58.509 57.795 0.714 RESID 69 (L): CB 40.712 40.712 41.335 -0.623 RESID 69 (L): H 8.292 8.292 8.356 -0.064 RESID 70 (K): N 119.545 119.545 120.008 -0.463 RESID 70 (K): C 178.891 178.891 178.390 0.501 RESID 70 (K): CA 59.369 59.369 59.496 -0.127 RESID 70 (K): CB 30.800 30.800 31.772 -0.972 RESID 70 (K): H 8.309 8.309 8.300 0.009 RESID 71 (E): N 119.052 119.052 117.887 1.165 RESID 71 (E): C 179.463 179.463 179.032 0.431 RESID 71 (E): CA 59.085 59.085 59.598 -0.513 RESID 71 (E): CB 28.395 28.395 29.179 -0.784 RESID 71 (E): H 8.167 8.167 7.939 0.228 RESID 72 (T): N 117.959 117.959 117.514 0.445 RESID 72 (T): C 175.916 175.916 176.641 -0.725 RESID 72 (T): CA 66.929 66.929 67.565 -0.636 RESID 72 (T): CB 68.245 68.245 68.515 -0.270 RESID 72 (T): H 7.798 7.798 7.749 0.049 RESID 73 (I): N 122.304 122.304 121.404 0.900 RESID 73 (I): C 176.862 176.862 177.634 -0.772 RESID 73 (I): CA 65.578 65.578 66.179 -0.601 RESID 73 (I): CB 37.005 37.005 37.857 -0.852 RESID 73 (I): H 8.264 8.264 8.599 -0.335 RESID 74 (N): N 116.969 116.969 118.101 -1.132 RESID 74 (N): C 178.642 178.642 177.145 1.497 RESID 74 (N): CA 55.608 55.608 56.597 -0.989 RESID 74 (N): CB 36.993 36.993 38.330 -1.337 RESID 74 (N): H 8.168 8.168 8.561 -0.393 RESID 75 (E): N 122.119 122.119 120.059 2.060 RESID 75 (E): C 179.549 179.549 178.733 0.816 RESID 75 (E): CA 58.922 58.922 59.550 -0.628 RESID 75 (E): CB 28.408 28.408 29.463 -1.055 RESID 75 (E): H 7.917 7.917 7.862 0.055 RESID 76 (E): N 120.864 120.864 118.823 2.041 RESID 76 (E): C 179.419 179.419 178.526 0.893 RESID 76 (E): CA 57.666 57.666 58.295 -0.629 RESID 76 (E): CB 26.090 26.090 28.328 -2.238 RESID 76 (E): H 8.093 8.093 8.105 -0.012 RESID 77 (A): N 124.313 124.313 121.425 2.888 RESID 77 (A): C 178.886 178.886 179.158 -0.272 RESID 77 (A): CA 54.409 54.409 54.963 -0.554 RESID 77 (A): CB 16.646 16.646 18.080 -1.434 RESID 77 (A): H 8.252 8.252 7.966 0.286 RESID 78 (A): N 119.677 119.677 120.736 -1.059 RESID 78 (A): C 181.363 181.363 179.726 1.637 RESID 78 (A): CA 54.216 54.216 54.742 -0.526 RESID 78 (A): CB 16.780 16.780 18.383 -1.603 RESID 78 (A): H 7.448 7.448 7.665 -0.217 RESID 79 (E): N 121.439 121.439 118.970 2.469 RESID 79 (E): C 178.435 178.435 178.516 -0.081 RESID 79 (E): CA 58.108 58.108 58.937 -0.829 RESID 79 (E): CB 28.086 28.086 29.628 -1.542 RESID 79 (E): H 7.703 7.703 7.621 0.082 RESID 80 (W): N 121.542 121.542 122.232 -0.690 RESID 80 (W): C 179.638 179.638 178.236 1.402 RESID 80 (W): CA 61.332 61.332 60.606 0.726 RESID 80 (W): CB 28.839 28.839 29.679 -0.840 RESID 80 (W): H 8.403 8.403 8.777 -0.374 RESID 81 (D): N 120.032 120.032 118.835 1.197 RESID 81 (D): C 178.560 178.560 178.326 0.234 RESID 81 (D): CA 57.136 57.136 57.247 -0.111 RESID 81 (D): CB 38.998 38.998 39.875 -0.877 RESID 81 (D): H 8.160 8.160 8.198 -0.038 RESID 82 (R): N 121.010 121.010 119.561 1.449 RESID 82 (R): C 178.218 178.218 178.089 0.129 RESID 82 (R): CA 58.773 58.773 58.339 0.434 RESID 82 (R): CB 29.634 29.634 30.222 -0.588 RESID 82 (R): H 7.773 7.773 7.367 0.406 RESID 83 (L): N 117.073 117.073 118.660 -1.587 RESID 83 (L): C 176.303 176.303 176.677 -0.374 RESID 83 (L): CA 54.728 54.728 56.188 -1.460 RESID 83 (L): CB 41.595 41.595 43.036 -1.442 RESID 83 (L): H 7.524 7.524 7.899 -0.375 RESID 84 (H): N 117.332 117.332 115.402 1.930 RESID 84 (H): CA 52.667 52.667 52.631 0.036 RESID 84 (H): CB 26.492 26.492 28.631 -2.139 RESID 84 (H): H 7.605 7.605 7.942 -0.337 RESID 85 (P): C 177.121 177.121 176.060 1.061 RESID 85 (P): CA 62.693 62.693 62.613 0.080 RESID 85 (P): CB 30.970 30.970 32.361 -1.391 RESID 86 (V): N 121.026 121.026 121.709 -0.683 RESID 86 (V): C 176.285 176.285 175.934 0.351 RESID 86 (V): CA 61.702 61.702 63.163 -1.461 RESID 86 (V): CB 31.980 31.980 32.678 -0.698 RESID 86 (V): H 8.128 8.128 8.283 -0.155 RESID 87 (H): N 125.331 125.331 127.788 -2.457 RESID 87 (H): CA 55.413 55.413 55.338 0.075 RESID 87 (H): CB 29.192 29.192 30.476 -1.284 RESID 87 (H): H 8.764 8.764 8.834 -0.070 RESID 88 (A): N 127.669 127.669 128.185 -0.516 RESID 88 (A): C 177.486 177.486 178.393 -0.907 RESID 88 (A): CA 51.838 51.838 52.451 -0.613 RESID 88 (A): CB 18.382 18.382 19.114 -0.732 RESID 88 (A): H 8.390 8.390 8.653 -0.263 RESID 89 (G): N 109.329 109.329 108.516 0.813 RESID 89 (G): C 171.236 171.236 172.759 -1.523 RESID 89 (G): CA 43.948 43.948 44.588 -0.640 RESID 89 (G): H 7.941 7.941 7.919 0.022 RESID 90 (P): C 176.958 176.958 176.142 0.816 RESID 90 (P): CA 62.511 62.511 62.770 -0.259 RESID 90 (P): CB 31.228 31.228 32.423 -1.195 RESID 91 (I): N 122.182 122.182 117.768 4.414 RESID 91 (I): C 175.783 175.783 175.505 0.278 RESID 91 (I): CA 59.715 59.715 60.453 -0.737 RESID 91 (I): CB 37.690 37.690 38.796 -1.106 RESID 91 (I): H 8.241 8.241 8.045 0.196 RESID 92 (A): N 130.752 130.752 129.871 0.881 RESID 92 (A): C 175.049 175.049 177.309 -2.260 RESID 92 (A): CA 50.053 50.053 50.626 -0.573 RESID 92 (A): CB 17.025 17.025 18.263 -1.238 RESID 92 (A): H 8.263 8.263 8.451 -0.188 RESID 93 (P): C 178.175 178.175 177.141 1.034 RESID 93 (P): CA 63.531 63.531 64.470 -0.939 RESID 93 (P): CB 30.598 30.598 31.848 -1.250 RESID 94 (G): N 112.274 112.274 103.656 8.618 RESID 94 (G): C 174.269 174.269 173.794 0.475 RESID 94 (G): CA 44.950 44.950 44.923 0.027 RESID 94 (G): H 8.613 8.613 8.142 0.471 RESID 95 (Q): N 120.049 120.049 118.836 1.213 RESID 95 (Q): C 175.195 175.195 175.296 -0.101 RESID 95 (Q): CA 54.181 54.181 54.031 0.150 RESID 95 (Q): CB 28.964 28.964 31.085 -2.121 RESID 95 (Q): H 7.788 7.788 7.910 -0.122 RESID 96 (M): N 121.542 121.542 119.611 1.931 RESID 96 (M): C 176.075 176.075 175.879 0.196 RESID 96 (M): CA 54.302 54.302 53.537 0.765 RESID 96 (M): CB 33.487 33.487 34.144 -0.657 RESID 96 (M): H 8.414 8.414 8.246 0.168 RESID 97 (R): N 123.895 123.895 125.728 -1.833 RESID 97 (R): C 174.886 174.886 175.987 -1.101 RESID 97 (R): CA 54.851 54.851 56.666 -1.815 RESID 97 (R): CB 29.102 29.102 31.453 -2.351 RESID 97 (R): H 8.668 8.668 8.596 0.072 RESID 98 (E): N 123.454 123.454 125.835 -2.381 RESID 98 (E): C 174.698 174.698 174.770 -0.072 RESID 98 (E): CA 53.934 53.934 54.078 -0.144 RESID 98 (E): CB 28.870 28.870 29.022 -0.152 RESID 98 (E): H 8.640 8.640 8.692 -0.052 RESID 99 (P): C 177.310 177.310 176.916 0.394 RESID 99 (P): CA 62.255 62.255 62.036 0.219 RESID 100 (R): N 122.249 122.249 120.799 1.450 RESID 100 (R): C 178.541 178.541 178.435 0.106 RESID 100 (R): CA 52.791 52.791 55.522 -2.731 RESID 100 (R): CB 29.651 29.651 32.104 -2.453 RESID 100 (R): H 9.705 9.705 8.672 1.033 RESID 101 (G): N 117.171 117.171 108.555 8.616 RESID 101 (G): C 176.082 176.082 176.062 0.020 RESID 101 (G): CA 47.978 47.978 47.515 0.463 RESID 101 (G): H 11.576 11.576 9.241 2.335 RESID 102 (S): N 115.107 115.107 115.900 -0.793 RESID 102 (S): C 176.928 176.928 176.208 0.720 RESID 102 (S): CA 60.505 60.505 61.901 -1.396 RESID 102 (S): CB 61.273 61.273 62.670 -1.397 RESID 102 (S): H 9.200 9.200 8.616 0.584 RESID 103 (D): N 123.327 123.327 122.684 0.643 RESID 103 (D): C 179.792 179.792 178.128 1.664 RESID 103 (D): CA 56.436 56.436 57.237 -0.801 RESID 103 (D): CB 40.660 40.660 40.386 0.274 RESID 103 (D): H 7.313 7.313 7.398 -0.085 RESID 104 (I): N 126.089 126.089 119.335 6.754 RESID 104 (I): C 172.708 172.708 176.414 -3.706 RESID 104 (I): CA 65.268 65.268 64.272 0.996 RESID 104 (I): CB 35.733 35.733 37.351 -1.618 RESID 104 (I): H 7.376 7.376 7.477 -0.101 RESID 105 (A): N 112.574 112.574 118.230 -5.656 RESID 105 (A): C 177.245 177.245 177.566 -0.321 RESID 105 (A): CA 50.158 50.158 51.629 -1.471 RESID 105 (A): CB 17.583 17.583 19.127 -1.544 RESID 105 (A): H 6.905 6.905 7.539 -0.634 RESID 106 (G): N 102.545 102.545 106.838 -4.293 RESID 106 (G): C 173.806 173.806 175.560 -1.754 RESID 106 (G): CA 44.935 44.935 45.743 -0.808 RESID 106 (G): H 6.901 6.901 7.256 -0.355 RESID 107 (T): N 113.545 113.545 115.377 -1.832 RESID 107 (T): C 176.994 176.994 175.570 1.424 RESID 107 (T): CA 63.491 63.491 64.886 -1.395 RESID 107 (T): CB 68.163 68.163 69.041 -0.878 RESID 107 (T): H 8.167 8.167 7.993 0.174 RESID 108 (T): N 106.587 106.587 115.855 -9.268 RESID 108 (T): C 173.286 173.286 173.075 0.211 RESID 108 (T): CA 60.644 60.644 62.372 -1.728 RESID 108 (T): CB 68.841 68.841 69.614 -0.773 RESID 108 (T): H 7.078 7.078 7.559 -0.481 RESID 109 (S): N 112.545 112.545 115.634 -3.089 RESID 109 (S): C 174.072 174.072 173.649 0.423 RESID 109 (S): CA 53.759 53.759 56.238 -2.479 RESID 109 (S): CB 65.925 65.925 66.122 -0.197 RESID 109 (S): H 7.063 7.063 7.625 -0.562 RESID 110 (T): N 113.000 113.000 112.584 0.416 RESID 110 (T): C 175.876 175.876 175.596 0.280 RESID 110 (T): CA 59.109 59.109 60.381 -1.272 RESID 110 (T): CB 70.769 70.769 70.395 0.374 RESID 110 (T): H 8.787 8.787 8.421 0.366 RESID 111 (L): N 122.955 122.955 123.176 -0.221 RESID 111 (L): C 178.190 178.190 178.240 -0.050 RESID 111 (L): CA 57.509 57.509 57.964 -0.455 RESID 111 (L): CB 39.984 39.984 41.223 -1.239 RESID 111 (L): H 8.744 8.744 8.513 0.231 RESID 112 (Q): N 116.038 116.038 116.631 -0.593 RESID 112 (Q): C 179.694 179.694 178.772 0.922 RESID 112 (Q): CA 59.104 59.104 59.205 -0.101 RESID 112 (Q): CB 26.831 26.831 27.764 -0.933 RESID 112 (Q): H 8.087 8.087 8.707 -0.620 RESID 113 (E): N 121.141 121.141 120.137 1.004 RESID 113 (E): C 177.739 177.739 179.009 -1.270 RESID 113 (E): CA 58.363 58.363 59.053 -0.691 RESID 113 (E): CB 28.268 28.268 29.104 -0.836 RESID 113 (E): H 7.597 7.597 7.650 -0.053 RESID 114 (Q): N 118.191 118.191 119.389 -1.198 RESID 114 (Q): C 178.242 178.242 178.645 -0.403 RESID 114 (Q): CA 59.584 59.584 59.463 0.121 RESID 114 (Q): CB 26.944 26.944 28.941 -1.997 RESID 114 (Q): H 7.939 7.939 8.161 -0.222 RESID 115 (I): N 118.450 118.450 120.049 -1.599 RESID 115 (I): C 179.560 179.560 178.156 1.404 RESID 115 (I): CA 65.128 65.128 64.962 0.166 RESID 115 (I): CB 37.374 37.374 37.746 -0.372 RESID 115 (I): H 8.568 8.568 8.636 -0.068 RESID 116 (G): N 111.333 111.333 108.210 3.123 RESID 116 (G): C 176.068 176.068 175.586 0.482 RESID 116 (G): CA 46.753 46.753 46.819 -0.066 RESID 116 (G): H 8.096 8.096 8.117 -0.021 RESID 117 (W): N 121.898 121.898 120.843 1.055 RESID 117 (W): C 178.922 178.922 178.301 0.621 RESID 117 (W): CA 61.621 61.621 58.711 2.910 RESID 117 (W): CB 26.857 26.857 29.675 -2.818 RESID 117 (W): H 8.209 8.209 7.738 0.471 RESID 118 (M): N 116.542 116.542 118.176 -1.634 RESID 118 (M): C 177.388 177.388 177.273 0.115 RESID 118 (M): CA 59.236 59.236 58.632 0.604 RESID 118 (M): CB 33.926 33.926 32.371 1.555 RESID 118 (M): H 8.444 8.444 8.373 0.071 RESID 119 (T): N 105.059 105.059 107.787 -2.728 RESID 119 (T): C 173.698 173.698 174.562 -0.864 RESID 119 (T): CA 60.733 60.733 61.579 -0.846 RESID 119 (T): CB 69.513 69.513 69.392 0.120 RESID 119 (T): H 7.846 7.846 7.830 0.016 RESID 120 (H): N 123.771 123.771 122.673 1.098 RESID 120 (H): CA 56.833 56.833 56.602 0.231 RESID 120 (H): CB 28.064 28.064 31.194 -3.130 RESID 120 (H): H 7.164 7.164 7.742 -0.578 RESID 121 (N): N 119.903 119.903 119.607 0.296 RESID 121 (N): C 172.676 172.676 173.515 -0.839 RESID 121 (N): CA 48.856 48.856 50.166 -1.310 RESID 121 (N): CB 39.097 39.097 38.509 0.588 RESID 121 (N): H 7.343 7.343 7.426 -0.083 RESID 123 (P): C 177.534 177.534 176.076 1.458 RESID 123 (P): CA 63.741 63.741 63.255 0.486 RESID 123 (P): CB 31.775 31.775 32.263 -0.488 RESID 124 (I): N 122.849 122.849 122.087 0.762 RESID 124 (I): C 176.283 176.283 174.784 1.499 RESID 124 (I): CA 58.730 58.730 57.234 1.496 RESID 124 (I): CB 37.233 37.233 38.054 -0.821 RESID 124 (I): H 8.169 8.169 8.630 -0.461 RESID 125 (P): C 176.868 176.868 177.129 -0.261 RESID 125 (P): CA 62.385 62.385 62.041 0.344 RESID 125 (P): CB 27.782 27.782 29.790 -2.008 RESID 126 (V): N 116.294 116.294 118.805 -2.511 RESID 126 (V): C 176.590 176.590 177.198 -0.608 RESID 126 (V): CA 65.363 65.363 65.868 -0.505 RESID 126 (V): CB 29.835 29.835 30.826 -0.991 RESID 126 (V): H 8.970 8.970 8.022 0.948 RESID 127 (G): N 106.447 106.447 108.175 -1.728 RESID 127 (G): C 174.703 174.703 175.623 -0.920 RESID 127 (G): CA 46.749 46.749 47.210 -0.461 RESID 127 (G): H 7.652 7.652 8.343 -0.691 RESID 128 (E): N 121.623 121.623 122.036 -0.413 RESID 128 (E): C 179.564 179.564 178.785 0.779 RESID 128 (E): CA 57.803 57.803 58.959 -1.156 RESID 128 (E): CB 28.431 28.431 29.479 -1.048 RESID 128 (E): H 7.487 7.487 7.572 -0.085 RESID 129 (I): N 121.512 121.512 120.084 1.428 RESID 129 (I): C 176.160 176.160 177.315 -1.155 RESID 129 (I): CA 64.812 64.812 64.958 -0.146 RESID 129 (I): CB 37.048 37.048 37.587 -0.539 RESID 129 (I): H 7.989 7.989 7.937 0.052 RESID 130 (Y): N 117.173 117.173 119.458 -2.285 RESID 130 (Y): C 178.253 178.253 177.081 1.172 RESID 130 (Y): CA 55.781 55.781 59.810 -4.029 RESID 130 (Y): CB 35.821 35.821 37.789 -1.968 RESID 130 (Y): H 7.165 7.165 7.631 -0.466 RESID 131 (K): N 116.783 116.783 119.486 -2.703 RESID 131 (K): C 177.704 177.704 178.571 -0.867 RESID 131 (K): CA 59.987 59.987 59.752 0.235 RESID 131 (K): CB 31.065 31.065 32.137 -1.072 RESID 131 (K): H 7.893 7.893 7.811 0.082 RESID 132 (R): N 118.109 118.109 119.662 -1.553 RESID 132 (R): C 179.163 179.163 178.772 0.391 RESID 132 (R): CA 59.443 59.443 59.593 -0.149 RESID 132 (R): CB 28.311 28.311 30.024 -1.713 RESID 132 (R): H 7.444 7.444 7.768 -0.324 RESID 133 (W): N 122.208 122.208 118.558 3.650 RESID 133 (W): C 178.412 178.412 178.951 -0.539 RESID 133 (W): CA 57.982 57.982 58.857 -0.875 RESID 133 (W): CB 28.473 28.473 28.600 -0.127 RESID 133 (W): H 7.848 7.848 7.550 0.298 RESID 134 (I): N 119.377 119.377 120.039 -0.662 RESID 134 (I): C 178.229 178.229 178.310 -0.081 RESID 134 (I): CA 64.967 64.967 65.824 -0.857 RESID 134 (I): CB 36.899 36.899 37.518 -0.619 RESID 134 (I): H 8.366 8.366 7.933 0.433 RESID 135 (I): N 121.583 121.583 120.062 1.521 RESID 135 (I): C 178.458 178.458 178.107 0.351 RESID 135 (I): CA 65.759 65.759 65.404 0.355 RESID 135 (I): CB 36.560 36.560 37.710 -1.150 RESID 135 (I): H 8.721 8.721 8.159 0.562 RESID 136 (L): N 122.910 122.910 120.931 1.979 RESID 136 (L): C 180.667 180.667 178.854 1.813 RESID 136 (L): CA 58.390 58.390 58.063 0.327 RESID 136 (L): CB 40.278 40.278 41.393 -1.115 RESID 136 (L): H 8.195 8.195 8.237 -0.042 RESID 137 (G): N 108.295 108.295 106.775 1.520 RESID 137 (G): C 175.559 175.559 176.155 -0.596 RESID 137 (G): CA 47.061 47.061 47.176 -0.115 RESID 137 (G): H 8.105 8.105 8.012 0.093 RESID 138 (L): N 123.082 123.082 122.568 0.514 RESID 138 (L): C 178.850 178.850 178.652 0.198 RESID 138 (L): CA 57.568 57.568 57.785 -0.217 RESID 138 (L): CB 40.986 40.986 41.633 -0.647 RESID 138 (L): H 9.333 9.333 8.359 0.974 RESID 139 (N): N 117.938 117.938 117.389 0.549 RESID 139 (N): C 177.742 177.742 177.288 0.454 RESID 139 (N): CA 56.583 56.583 56.573 0.010 RESID 139 (N): CB 38.574 38.574 38.379 0.195 RESID 139 (N): H 8.607 8.607 8.357 0.250 RESID 140 (K): N 119.634 119.634 120.364 -0.730 RESID 140 (K): C 178.941 178.941 179.024 -0.083 RESID 140 (K): CA 59.532 59.532 59.382 0.150 RESID 140 (K): CB 31.590 31.590 32.379 -0.789 RESID 140 (K): H 7.489 7.489 7.561 -0.072 RESID 141 (I): N 120.495 120.495 119.552 0.943 RESID 141 (I): C 178.242 178.242 178.312 -0.070 RESID 141 (I): CA 64.715 64.715 65.236 -0.521 RESID 141 (I): CB 37.361 37.361 38.236 -0.875 RESID 141 (I): H 7.820 7.820 7.945 -0.125 RESID 142 (V): N 118.963 118.963 119.059 -0.096 RESID 142 (V): C 178.837 178.837 177.490 1.347 RESID 142 (V): CA 65.102 65.102 65.716 -0.614 RESID 142 (V): CB 30.802 30.802 31.354 -0.552 RESID 142 (V): H 8.420 8.420 8.262 0.158 RESID 143 (R): N 118.110 118.110 118.893 -0.783 RESID 143 (R): C 177.905 177.905 178.294 -0.389 RESID 143 (R): CA 58.020 58.020 58.200 -0.180 RESID 143 (R): CB 29.103 29.103 29.703 -0.600 RESID 143 (R): H 7.513 7.513 7.995 -0.482 RESID 144 (M): N 118.063 118.063 117.677 0.386 RESID 144 (M): CA 57.002 57.002 56.948 0.054 RESID 144 (M): CB 31.937 31.937 33.568 -1.631 RESID 144 (M): H 7.708 7.708 7.570 0.138 RESID 150 (I): C 175.950 175.950 177.954 -2.004 RESID 150 (I): CA 54.937 54.937 62.815 -7.878 RESID 151 (L): N 121.739 121.739 120.988 0.751 RESID 151 (L): C 179.081 179.081 177.198 1.883 RESID 151 (L): CA 57.887 57.887 57.546 0.341 RESID 151 (L): CB 40.276 40.276 41.724 -1.448 RESID 151 (L): H 8.088 8.088 8.074 0.014 RESID 152 (D): N 116.919 116.919 115.400 1.519 RESID 152 (D): CA 54.733 54.733 53.536 1.197 RESID 152 (D): CB 37.577 37.577 40.985 -3.408 RESID 152 (D): H 8.280 8.280 8.194 0.086 RESID 154 (R): C 175.767 175.767 175.086 0.681 RESID 154 (R): CA 53.765 53.765 54.217 -0.452 RESID 154 (R): CB 31.828 31.828 33.824 -1.996 RESID 155 (Q): N 127.597 127.597 125.968 1.629 RESID 155 (Q): C 177.138 177.138 174.959 2.179 RESID 155 (Q): CA 55.402 55.402 55.982 -0.580 RESID 155 (Q): CB 26.369 26.369 29.505 -3.136 RESID 155 (Q): H 7.702 7.702 7.747 -0.045 RESID 156 (G): N 116.971 116.971 112.558 4.413 RESID 156 (G): C 173.487 173.487 175.003 -1.516 RESID 156 (G): CA 44.620 44.620 43.006 1.614 RESID 156 (G): H 9.766 9.766 8.487 1.279 RESID 157 (P): C 177.024 177.024 177.062 -0.038 RESID 157 (P): CA 65.236 65.236 64.714 0.522 RESID 158 (K): N 115.398 115.398 114.600 0.798 RESID 158 (K): C 175.647 175.647 175.792 -0.145 RESID 158 (K): CA 53.552 53.552 55.087 -1.535 RESID 158 (K): CB 31.288 31.288 32.936 -1.648 RESID 158 (K): H 8.449 8.449 7.937 0.512 RESID 159 (E): N 126.015 126.015 123.274 2.741 RESID 159 (E): C 174.613 174.613 174.845 -0.232 RESID 159 (E): CA 53.094 53.094 54.055 -0.961 RESID 159 (E): CB 30.960 30.960 29.680 1.280 RESID 159 (E): H 6.965 6.965 7.574 -0.609 RESID 160 (P): C 177.549 177.549 177.253 0.296 RESID 160 (P): CA 62.981 62.981 63.195 -0.214 RESID 160 (P): CB 31.569 31.569 32.197 -0.628 RESID 161 (F): N 128.330 128.330 125.032 3.298 RESID 161 (F): C 176.802 176.802 176.895 -0.093 RESID 161 (F): CA 62.509 62.509 62.284 0.225 RESID 161 (F): CB 38.425 38.425 39.761 -1.336 RESID 161 (F): H 9.365 9.365 9.161 0.204 RESID 162 (R): N 115.935 115.935 117.474 -1.539 RESID 162 (R): C 177.306 177.306 177.803 -0.497 RESID 162 (R): CA 59.309 59.309 59.041 0.268 RESID 162 (R): CB 28.973 28.973 28.976 -0.003 RESID 162 (R): H 8.955 8.955 8.295 0.660 RESID 163 (D): N 119.341 119.341 120.381 -1.040 RESID 163 (D): C 178.200 178.200 177.691 0.509 RESID 163 (D): CA 56.673 56.673 56.540 0.133 RESID 163 (D): CB 39.404 39.404 40.735 -1.331 RESID 163 (D): H 6.915 6.915 7.738 -0.823 RESID 164 (Y): N 124.517 124.517 121.372 3.145 RESID 164 (Y): C 176.010 176.010 177.154 -1.144 RESID 164 (Y): CA 59.022 59.022 61.007 -1.985 RESID 164 (Y): CB 37.334 37.334 38.277 -0.943 RESID 164 (Y): H 7.449 7.449 7.597 -0.148 RESID 165 (V): N 120.308 120.308 118.738 1.570 RESID 165 (V): C 177.809 177.809 178.048 -0.239 RESID 165 (V): CA 66.119 66.119 66.917 -0.798 RESID 165 (V): CB 30.516 30.516 30.421 0.095 RESID 165 (V): H 8.233 8.233 7.944 0.289 RESID 166 (D): N 118.556 118.556 119.525 -0.969 RESID 166 (D): C 178.967 178.967 178.467 0.500 RESID 166 (D): CA 57.397 57.397 57.520 -0.123 RESID 166 (D): CB 40.402 40.402 40.696 -0.294 RESID 166 (D): H 7.477 7.477 7.768 -0.290 RESID 167 (R): N 119.305 119.305 119.524 -0.219 RESID 167 (R): C 179.130 179.130 178.536 0.594 RESID 167 (R): CA 59.632 59.632 59.638 -0.006 RESID 167 (R): CB 29.301 29.301 30.111 -0.810 RESID 167 (R): H 7.763 7.763 7.853 -0.090 RESID 168 (F): N 124.615 124.615 120.373 4.242 RESID 168 (F): CA 61.879 61.879 61.954 -0.075 RESID 168 (F): H 8.964 8.964 8.540 0.424 RESID 193 (N): C 175.073 175.073 173.914 1.159 RESID 193 (N): CA 52.412 52.412 52.241 0.171 RESID 193 (N): CB 37.527 37.527 39.432 -1.905 RESID 194 (A): N 124.930 124.930 122.530 2.400 RESID 194 (A): C 175.707 175.707 177.208 -1.501 RESID 194 (A): CA 51.299 51.299 52.281 -0.981 RESID 194 (A): CB 17.885 17.885 19.610 -1.725 RESID 194 (A): H 7.170 7.170 7.379 -0.209 RESID 195 (N): N 119.594 119.594 119.654 -0.060 RESID 195 (N): C 172.979 172.979 175.424 -2.445 RESID 195 (N): CA 50.967 50.967 52.970 -2.003 RESID 195 (N): CB 34.808 34.808 38.752 -3.944 RESID 195 (N): H 8.983 8.983 8.094 0.889 RESID 196 (P): C 178.957 178.957 177.860 1.097 RESID 196 (P): CA 66.313 66.313 66.154 0.159 RESID 196 (P): CB 31.188 31.188 31.762 -0.574 RESID 197 (D): N 115.874 115.874 115.462 0.412 RESID 197 (D): C 179.114 179.114 178.140 0.974 RESID 197 (D): CA 56.882 56.882 56.721 0.161 RESID 197 (D): CB 40.320 40.320 40.189 0.131 RESID 197 (D): H 7.625 7.625 8.914 -1.289 RESID 198 (C): N 116.924 116.924 117.349 -0.425 RESID 198 (C): C 176.465 176.465 176.255 0.210 RESID 198 (C): CA 63.169 63.169 59.552 3.617 RESID 198 (C): CB 27.167 27.167 27.437 -0.270 RESID 198 (C): H 8.464 8.464 7.406 1.058 RESID 199 (K): N 122.133 122.133 122.364 -0.231 RESID 199 (K): C 178.115 178.115 178.387 -0.272 RESID 199 (K): CA 60.964 60.964 60.227 0.737 RESID 199 (K): CB 31.361 31.361 32.331 -0.970 RESID 199 (K): H 9.412 9.412 8.517 0.895 RESID 200 (T): N 113.262 113.262 112.114 1.148 RESID 200 (T): C 176.415 176.415 176.655 -0.240 RESID 200 (T): CA 66.219 66.219 65.579 0.640 RESID 200 (T): CB 68.297 68.297 68.602 -0.305 RESID 200 (T): H 7.494 7.494 7.649 -0.155 RESID 201 (I): N 122.732 122.732 121.344 1.388 RESID 201 (I): C 178.415 178.415 177.953 0.462 RESID 201 (I): CA 63.967 63.967 64.001 -0.034 RESID 201 (I): CB 37.242 37.242 37.794 -0.552 RESID 201 (I): H 6.728 6.728 7.083 -0.355 RESID 202 (L): N 119.251 119.251 121.079 -1.828 RESID 202 (L): C 180.658 180.658 178.693 1.965 RESID 202 (L): CA 57.064 57.064 57.794 -0.730 RESID 202 (L): CB 40.987 40.987 41.865 -0.878 RESID 202 (L): H 8.385 8.385 8.438 -0.053 RESID 203 (K): N 119.240 119.240 118.201 1.039 RESID 203 (K): C 178.347 178.347 177.137 1.210 RESID 203 (K): CA 58.297 58.297 57.910 0.387 RESID 203 (K): CB 30.704 30.704 32.578 -1.874 RESID 203 (K): H 8.395 8.395 8.407 -0.012 RESID 204 (A): N 120.584 120.584 120.985 -0.401 RESID 204 (A): C 178.811 178.811 177.622 1.189 RESID 204 (A): CA 52.939 52.939 51.795 1.144 RESID 204 (A): CB 17.462 17.462 19.343 -1.881 RESID 204 (A): H 7.115 7.115 7.411 -0.296 RESID 205 (L): N 118.684 118.684 120.421 -1.737 RESID 205 (L): C 178.468 178.468 177.422 1.046 RESID 205 (L): CA 55.890 55.890 54.344 1.546 RESID 205 (L): CB 41.404 41.404 42.407 -1.003 RESID 205 (L): H 7.352 7.352 7.240 0.112 RESID 206 (G): N 104.984 104.984 107.419 -2.435 RESID 206 (G): C 171.732 171.732 174.925 -3.193 RESID 206 (G): CA 43.912 43.912 44.327 -0.415 RESID 206 (G): H 7.381 7.381 8.431 -1.050 RESID 207 (P): C 178.227 178.227 177.583 0.644 RESID 207 (P): CA 63.017 63.017 63.925 -0.908 RESID 207 (P): CB 30.945 30.945 32.111 -1.166 RESID 208 (G): N 110.320 110.320 106.919 3.401 RESID 208 (G): C 174.622 174.622 173.559 1.063 RESID 208 (G): CA 44.911 44.911 44.426 0.485 RESID 208 (G): H 8.686 8.686 8.287 0.399 RESID 209 (A): N 123.707 123.707 125.859 -2.152 RESID 209 (A): C 177.737 177.737 177.505 0.232 RESID 209 (A): CA 52.003 52.003 52.317 -0.314 RESID 209 (A): CB 18.744 18.744 19.331 -0.587 RESID 209 (A): H 7.150 7.150 7.813 -0.663 RESID 210 (T): N 113.619 113.619 115.679 -2.060 RESID 210 (T): C 175.876 175.876 176.197 -0.321 RESID 210 (T): CA 60.024 60.024 60.714 -0.690 RESID 210 (T): CB 70.901 70.901 70.537 0.364 RESID 210 (T): H 8.527 8.527 9.177 -0.650 RESID 211 (L): N 122.955 122.955 124.078 -1.123 RESID 211 (L): C 179.156 179.156 179.202 -0.046 RESID 211 (L): CA 57.708 57.708 58.955 -1.247 RESID 211 (L): CB 40.105 40.105 41.303 -1.198 RESID 211 (L): H 8.744 8.744 8.718 0.026 RESID 212 (E): N 117.895 117.895 118.789 -0.894 RESID 212 (E): C 179.562 179.562 178.954 0.608 RESID 212 (E): CA 59.890 59.890 59.839 0.051 RESID 212 (E): CB 28.175 28.175 29.184 -1.009 RESID 212 (E): H 8.475 8.475 8.884 -0.409 RESID 213 (E): N 120.952 120.952 119.822 1.130 RESID 213 (E): C 180.145 180.145 179.371 0.774 RESID 213 (E): CA 58.972 58.972 59.014 -0.042 RESID 213 (E): CB 28.702 28.702 29.613 -0.911 RESID 213 (E): H 7.697 7.697 7.563 0.134 RESID 214 (M): N 120.336 120.336 119.106 1.230 RESID 214 (M): C 177.479 177.479 178.298 -0.819 RESID 214 (M): CA 59.799 59.799 59.784 0.015 RESID 214 (M): CB 32.189 32.189 32.636 -0.447 RESID 214 (M): H 8.425 8.425 8.421 0.004 RESID 215 (M): N 117.288 117.288 119.207 -1.919 RESID 215 (M): C 179.727 179.727 178.240 1.487 RESID 215 (M): CA 58.940 58.940 58.436 0.504 RESID 215 (M): CB 31.779 31.779 32.196 -0.417 RESID 215 (M): H 8.724 8.724 8.469 0.255 RESID 216 (T): N 117.071 117.071 112.531 4.540 RESID 216 (T): C 176.723 176.723 177.252 -0.529 RESID 216 (T): CA 66.075 66.075 65.209 0.866 RESID 216 (T): CB 68.086 68.086 68.626 -0.540 RESID 216 (T): H 8.249 8.249 8.002 0.247 RESID 217 (A): N 123.326 123.326 124.924 -1.598 RESID 217 (A): C 179.598 179.598 178.774 0.824 RESID 217 (A): CA 54.428 54.428 54.434 -0.006 RESID 217 (A): CB 18.026 18.026 18.484 -0.458 RESID 217 (A): H 7.888 7.888 8.160 -0.272 RESID 218 (C): N 111.345 111.345 116.551 -5.206 RESID 218 (C): C 175.569 175.569 173.962 1.607 RESID 218 (C): CA 59.945 59.945 58.374 1.571 RESID 218 (C): CB 27.627 27.627 27.588 0.039 RESID 218 (C): H 7.323 7.323 7.684 -0.361 RESID 219 (Q): N 122.489 122.489 121.446 1.043 RESID 219 (Q): C 176.515 176.515 176.373 0.142 RESID 219 (Q): CA 57.867 57.867 57.341 0.526 RESID 219 (Q): CB 27.685 27.685 28.956 -1.270 RESID 219 (Q): H 7.449 7.449 7.379 0.070 RESID 220 (G): N 109.961 109.961 113.950 -3.989 RESID 220 (G): C 174.537 174.537 174.030 0.507 RESID 220 (G): CA 44.908 44.908 45.425 -0.517 RESID 220 (G): H 8.537 8.537 8.701 -0.164 N HA C CA CB H RESID 3 (V): 3.012 ----- -0.319 -1.266 -1.436 -0.025 RESID 4 (Q): -0.030 ----- 1.105 -0.055 -1.006 -0.221 RESID 5 (N): 1.722 ----- -0.156 -2.844 -1.436 0.064 RESID 6 (L): -5.116 ----- 1.031 -0.236 -1.602 -0.537 RESID 7 (Q): -1.422 ----- 0.068 0.110 -1.032 -0.587 RESID 8 (G): 1.827 ----- 0.325 -0.047 ----- 0.493 RESID 9 (Q): 1.148 ----- -0.362 -1.159 -0.626 -0.166 RESID 10 (M): -1.092 ----- -0.690 0.192 -0.467 -0.186 RESID 11 (V): 1.396 ----- 0.046 0.354 -0.316 0.075 RESID 12 (H): 3.394 ----- ----- 2.832 1.356 0.911 RESID 13 (Q): 1.699 ----- -0.986 -0.684 1.184 -0.259 RESID 14 (A): -1.623 ----- 0.356 -0.480 -1.580 -0.132 RESID 15 (I): -0.660 ----- -1.402 -0.123 -1.315 -0.356 RESID 16 (S): -0.499 ----- 0.063 -1.246 -0.805 0.102 RESID 17 (P): ----- ----- 0.779 -0.055 -0.721 ----- RESID 18 (R): 0.173 ----- 1.042 0.019 -0.487 0.136 RESID 19 (T): 4.240 ----- -0.550 -0.219 -0.717 0.335 RESID 20 (L): -2.267 ----- 0.042 -0.701 -1.400 -0.613 RESID 21 (N): -1.903 ----- -0.092 -0.232 0.351 0.089 RESID 22 (A): -0.970 ----- ----- -0.542 -0.727 -0.291 RESID 23 (W): ----- ----- -2.226 -2.031 ----- ----- RESID 24 (V): -1.115 ----- 0.798 0.333 -0.868 -0.012 RESID 25 (K): -2.771 ----- 0.007 -1.157 -1.539 0.085 RESID 26 (V): ----- ----- -0.529 -1.156 ----- ----- RESID 27 (V): 1.359 ----- 1.234 -0.919 ----- -0.091 RESID 28 (E): 0.603 ----- -0.748 -0.395 -0.583 0.564 RESID 29 (E): -1.986 ----- -0.191 -0.014 -0.277 -0.028 RESID 30 (K): -3.824 ----- 1.087 1.090 1.449 0.013 RESID 31 (A): -0.133 ----- -2.891 -1.784 -1.860 0.410 RESID 32 (F): -2.277 ----- 0.095 1.289 -1.526 -1.224 RESID 33 (S): -4.184 ----- -0.849 -1.497 -0.512 -0.491 RESID 34 (P): ----- ----- 0.207 0.359 -0.938 ----- RESID 35 (E): -1.189 ----- -1.317 -0.721 0.284 -0.383 RESID 36 (V): -2.761 ----- -0.742 -1.581 -0.917 0.263 RESID 37 (I): -0.852 ----- 0.407 0.173 -1.482 -0.088 RESID 38 (P): ----- ----- 1.287 -1.061 -1.737 ----- RESID 39 (M): -0.638 ----- -1.205 0.331 -0.667 -0.560 RESID 40 (F): -0.235 ----- 1.601 0.330 -1.016 -0.228 RESID 41 (S): -0.711 ----- -0.858 0.354 ----- 0.290 RESID 42 (A): -2.222 ----- 0.214 -0.523 -1.028 0.047 RESID 43 (L): ----- ----- -1.472 -1.114 ----- ----- RESID 44 (S): -2.483 ----- 0.294 -0.249 0.233 -0.430 RESID 45 (E): 3.021 ----- 0.653 0.572 -0.639 -0.243 RESID 46 (G): 5.072 ----- 0.400 0.239 ----- 0.611 RESID 47 (A): -4.261 ----- 1.248 0.710 -0.049 -0.017 RESID 48 (T): -6.386 ----- 0.095 -0.164 0.274 0.662 RESID 49 (P): ----- ----- -1.752 0.449 -1.876 ----- RESID 50 (Q): -0.618 ----- 0.963 0.802 0.144 0.338 RESID 51 (D): 0.361 ----- -0.739 -0.038 0.173 0.323 RESID 52 (L): 0.351 ----- -0.131 -0.255 -2.430 -0.267 RESID 53 (N): 1.111 ----- 0.611 -0.002 -1.733 0.201 RESID 54 (T): 2.028 ----- 0.374 -0.323 -1.009 0.323 RESID 55 (M): 0.451 ----- 0.637 2.013 0.161 -0.006 RESID 56 (L): 1.580 ----- -0.528 0.327 -1.202 0.543 RESID 57 (N): -1.657 ----- -0.599 -1.683 -1.053 -0.232 RESID 58 (T): -3.989 ----- -0.553 -1.883 -0.356 -0.250 RESID 59 (V): 5.317 ----- -0.361 2.321 -1.264 -0.220 RESID 60 (G): 2.618 ----- -0.817 -2.331 ----- 0.667 RESID 61 (G): 1.035 ----- -1.425 -0.975 ----- -0.052 RESID 62 (H): -2.845 ----- ----- -0.438 0.214 0.607 RESID 63 (Q): -5.516 ----- 1.553 0.375 -1.388 0.420 RESID 64 (A): 0.327 ----- 1.509 0.042 -0.846 0.224 RESID 65 (A): 1.435 ----- 0.241 -0.501 -0.955 -0.086 RESID 66 (M): -2.902 ----- 1.084 -2.884 -2.934 -0.190 RESID 67 (Q): 2.278 ----- -0.031 -0.356 -1.689 0.014 RESID 68 (M): -1.044 ----- 1.285 -0.861 -0.913 -0.079 RESID 69 (L): 3.663 ----- -0.462 0.714 -0.623 -0.064 RESID 70 (K): -0.463 ----- 0.501 -0.127 -0.972 0.009 RESID 71 (E): 1.165 ----- 0.431 -0.513 -0.784 0.228 RESID 72 (T): 0.445 ----- -0.725 -0.636 -0.270 0.049 RESID 73 (I): 0.900 ----- -0.772 -0.601 -0.852 -0.335 RESID 74 (N): -1.132 ----- 1.497 -0.989 -1.337 -0.393 RESID 75 (E): 2.060 ----- 0.816 -0.628 -1.055 0.055 RESID 76 (E): 2.041 ----- 0.893 -0.629 -2.238 -0.012 RESID 77 (A): 2.888 ----- -0.272 -0.554 -1.434 0.286 RESID 78 (A): -1.059 ----- 1.637 -0.526 -1.603 -0.217 RESID 79 (E): 2.469 ----- -0.081 -0.829 -1.542 0.082 RESID 80 (W): -0.690 ----- 1.402 0.726 -0.840 -0.374 RESID 81 (D): 1.197 ----- 0.234 -0.111 -0.877 -0.038 RESID 82 (R): 1.449 ----- 0.129 0.434 -0.588 0.406 RESID 83 (L): -1.587 ----- -0.374 -1.460 -1.442 -0.375 RESID 84 (H): 1.930 ----- ----- 0.036 -2.139 -0.337 RESID 85 (P): ----- ----- 1.061 0.080 -1.391 ----- RESID 86 (V): -0.683 ----- 0.351 -1.461 -0.698 -0.155 RESID 87 (H): -2.457 ----- ----- 0.075 -1.284 -0.070 RESID 88 (A): -0.516 ----- -0.907 -0.613 -0.732 -0.263 RESID 89 (G): 0.813 ----- -1.523 -0.640 ----- 0.022 RESID 90 (P): ----- ----- 0.816 -0.259 -1.195 ----- RESID 91 (I): 4.414 ----- 0.278 -0.737 -1.106 0.196 RESID 92 (A): 0.881 ----- -2.260 -0.573 -1.238 -0.188 RESID 93 (P): ----- ----- 1.034 -0.939 -1.250 ----- RESID 94 (G): 8.618 ----- 0.475 0.027 ----- 0.471 RESID 95 (Q): 1.213 ----- -0.101 0.150 -2.121 -0.122 RESID 96 (M): 1.931 ----- 0.196 0.765 -0.657 0.168 RESID 97 (R): -1.833 ----- -1.101 -1.815 -2.351 0.072 RESID 98 (E): -2.381 ----- -0.072 -0.144 -0.152 -0.052 RESID 99 (P): ----- ----- 0.394 0.219 ----- ----- RESID 100 (R): 1.450 ----- 0.106 -2.731 -2.453 1.033 RESID 101 (G): 8.616 ----- 0.020 0.463 ----- 2.335 RESID 102 (S): -0.793 ----- 0.720 -1.396 -1.397 0.584 RESID 103 (D): 0.643 ----- 1.664 -0.801 0.274 -0.085 RESID 104 (I): 6.754 ----- -3.706 0.996 -1.618 -0.101 RESID 105 (A): -5.656 ----- -0.321 -1.471 -1.544 -0.634 RESID 106 (G): -4.293 ----- -1.754 -0.808 ----- -0.355 RESID 107 (T): -1.832 ----- 1.424 -1.395 -0.878 0.174 RESID 108 (T): -9.268 ----- 0.211 -1.728 -0.773 -0.481 RESID 109 (S): -3.089 ----- 0.423 -2.479 -0.197 -0.562 RESID 110 (T): 0.416 ----- 0.280 -1.272 0.374 0.366 RESID 111 (L): -0.221 ----- -0.050 -0.455 -1.239 0.231 RESID 112 (Q): -0.593 ----- 0.922 -0.101 -0.933 -0.620 RESID 113 (E): 1.004 ----- -1.270 -0.691 -0.836 -0.053 RESID 114 (Q): -1.198 ----- -0.403 0.121 -1.997 -0.222 RESID 115 (I): -1.599 ----- 1.404 0.166 -0.372 -0.068 RESID 116 (G): 3.123 ----- 0.482 -0.066 ----- -0.021 RESID 117 (W): 1.055 ----- 0.621 2.910 -2.818 0.471 RESID 118 (M): -1.634 ----- 0.115 0.604 1.555 0.071 RESID 119 (T): -2.728 ----- -0.864 -0.846 0.120 0.016 RESID 120 (H): 1.098 ----- ----- 0.231 -3.130 -0.578 RESID 121 (N): 0.296 ----- -0.839 -1.310 0.588 -0.083 RESID 123 (P): ----- ----- 1.458 0.486 -0.488 ----- RESID 124 (I): 0.762 ----- 1.499 1.496 -0.821 -0.461 RESID 125 (P): ----- ----- -0.261 0.344 -2.008 ----- RESID 126 (V): -2.511 ----- -0.608 -0.505 -0.991 0.948 RESID 127 (G): -1.728 ----- -0.920 -0.461 ----- -0.691 RESID 128 (E): -0.413 ----- 0.779 -1.156 -1.048 -0.085 RESID 129 (I): 1.428 ----- -1.155 -0.146 -0.539 0.052 RESID 130 (Y): -2.285 ----- 1.172 -4.029 -1.968 -0.466 RESID 131 (K): -2.703 ----- -0.867 0.235 -1.072 0.082 RESID 132 (R): -1.553 ----- 0.391 -0.149 -1.713 -0.324 RESID 133 (W): 3.650 ----- -0.539 -0.875 -0.127 0.298 RESID 134 (I): -0.662 ----- -0.081 -0.857 -0.619 0.433 RESID 135 (I): 1.521 ----- 0.351 0.355 -1.150 0.562 RESID 136 (L): 1.979 ----- 1.813 0.327 -1.115 -0.042 RESID 137 (G): 1.520 ----- -0.596 -0.115 ----- 0.093 RESID 138 (L): 0.514 ----- 0.198 -0.217 -0.647 0.974 RESID 139 (N): 0.549 ----- 0.454 0.010 0.195 0.250 RESID 140 (K): -0.730 ----- -0.083 0.150 -0.789 -0.072 RESID 141 (I): 0.943 ----- -0.070 -0.521 -0.875 -0.125 RESID 142 (V): -0.096 ----- 1.347 -0.614 -0.552 0.158 RESID 143 (R): -0.783 ----- -0.389 -0.180 -0.600 -0.482 RESID 144 (M): 0.386 ----- ----- 0.054 -1.631 0.138 RESID 150 (I): ----- ----- -2.004 -7.878 ----- ----- RESID 151 (L): 0.751 ----- 1.883 0.341 -1.448 0.014 RESID 152 (D): 1.519 ----- ----- 1.197 -3.408 0.086 RESID 154 (R): ----- ----- 0.681 -0.452 -1.996 ----- RESID 155 (Q): 1.629 ----- 2.179 -0.580 -3.136 -0.045 RESID 156 (G): 4.413 ----- -1.516 1.614 ----- 1.279 RESID 157 (P): ----- ----- -0.038 0.522 ----- ----- RESID 158 (K): 0.798 ----- -0.145 -1.535 -1.648 0.512 RESID 159 (E): 2.741 ----- -0.232 -0.961 1.280 -0.609 RESID 160 (P): ----- ----- 0.296 -0.214 -0.628 ----- RESID 161 (F): 3.298 ----- -0.093 0.225 -1.336 0.204 RESID 162 (R): -1.539 ----- -0.497 0.268 -0.003 0.660 RESID 163 (D): -1.040 ----- 0.509 0.133 -1.331 -0.823 RESID 164 (Y): 3.145 ----- -1.144 -1.985 -0.943 -0.148 RESID 165 (V): 1.570 ----- -0.239 -0.798 0.095 0.289 RESID 166 (D): -0.969 ----- 0.500 -0.123 -0.294 -0.290 RESID 167 (R): -0.219 ----- 0.594 -0.006 -0.810 -0.090 RESID 168 (F): 4.242 ----- ----- -0.075 ----- 0.424 RESID 193 (N): ----- ----- 1.159 0.171 -1.905 ----- RESID 194 (A): 2.400 ----- -1.501 -0.981 -1.725 -0.209 RESID 195 (N): -0.060 ----- -2.445 -2.003 -3.944 0.889 RESID 196 (P): ----- ----- 1.097 0.159 -0.574 ----- RESID 197 (D): 0.412 ----- 0.974 0.161 0.131 -1.289 RESID 198 (C): -0.425 ----- 0.210 3.617 -0.270 1.058 RESID 199 (K): -0.231 ----- -0.272 0.737 -0.970 0.895 RESID 200 (T): 1.148 ----- -0.240 0.640 -0.305 -0.155 RESID 201 (I): 1.388 ----- 0.462 -0.034 -0.552 -0.355 RESID 202 (L): -1.828 ----- 1.965 -0.730 -0.878 -0.053 RESID 203 (K): 1.039 ----- 1.210 0.387 -1.874 -0.012 RESID 204 (A): -0.401 ----- 1.189 1.144 -1.881 -0.296 RESID 205 (L): -1.737 ----- 1.046 1.546 -1.003 0.112 RESID 206 (G): -2.435 ----- -3.193 -0.415 ----- -1.050 RESID 207 (P): ----- ----- 0.644 -0.908 -1.166 ----- RESID 208 (G): 3.401 ----- 1.063 0.485 ----- 0.399 RESID 209 (A): -2.152 ----- 0.232 -0.314 -0.587 -0.663 RESID 210 (T): -2.060 ----- -0.321 -0.690 0.364 -0.650 RESID 211 (L): -1.123 ----- -0.046 -1.247 -1.198 0.026 RESID 212 (E): -0.894 ----- 0.608 0.051 -1.009 -0.409 RESID 213 (E): 1.130 ----- 0.774 -0.042 -0.911 0.134 RESID 214 (M): 1.230 ----- -0.819 0.015 -0.447 0.004 RESID 215 (M): -1.919 ----- 1.487 0.504 -0.417 0.255 RESID 216 (T): 4.540 ----- -0.529 0.866 -0.540 0.247 RESID 217 (A): -1.598 ----- 0.824 -0.006 -0.458 -0.272 RESID 218 (C): -5.206 ----- 1.607 1.571 0.039 -0.361 RESID 219 (Q): 1.043 ----- 0.142 0.526 -1.270 0.070 RESID 220 (G): -3.989 ----- 0.507 -0.517 ----- -0.164 DATA CS_STAT_INFO N RMS: 2.572 ppm Count: 168 Average Difference: -0.045 +/- 2.579 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.010 ppm Count: 179 Average Difference: -0.075 +/- 1.010 ppm DATA CS_STAT_INFO CA RMS: 1.183 ppm Count: 188 Average Difference: 0.301 +/- 1.147 ppm DATA CS_STAT_INFO CB RMS: 1.323 ppm Count: 164 Average Difference: 0.958 +/- 0.915 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 168 Average Difference: -0.014 +/- 0.457 ppm ############################################################################ For conformer 55: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 117.167 4.630 RESID 2 (I): C 175.076 175.076 174.687 0.389 RESID 2 (I): CA 60.065 60.065 59.847 0.218 RESID 2 (I): CB 36.922 36.922 41.174 -4.252 RESID 2 (I): H 8.833 8.833 8.066 0.767 RESID 3 (V): N 123.386 123.386 123.562 -0.176 RESID 3 (V): C 173.600 173.600 174.621 -1.021 RESID 3 (V): CA 58.889 58.889 60.274 -1.385 RESID 3 (V): CB 34.329 34.329 36.679 -2.350 RESID 3 (V): H 8.866 8.866 9.016 -0.150 RESID 4 (Q): N 122.509 122.509 121.525 0.984 RESID 4 (Q): C 176.878 176.878 175.768 1.110 RESID 4 (Q): CA 54.598 54.598 54.374 0.224 RESID 4 (Q): CB 29.830 29.830 29.886 -0.056 RESID 4 (Q): H 8.295 8.295 8.441 -0.146 RESID 5 (N): N 124.919 124.919 122.021 2.898 RESID 5 (N): C 177.265 177.265 177.736 -0.471 RESID 5 (N): CA 50.735 50.735 53.363 -2.628 RESID 5 (N): CB 38.044 38.044 39.672 -1.628 RESID 5 (N): H 8.826 8.826 8.757 0.069 RESID 6 (L): N 119.054 119.054 123.959 -4.905 RESID 6 (L): C 178.117 178.117 177.714 0.403 RESID 6 (L): CA 57.091 57.091 56.894 0.197 RESID 6 (L): CB 40.486 40.486 40.721 -0.235 RESID 6 (L): H 8.122 8.122 8.629 -0.507 RESID 7 (Q): N 116.418 116.418 117.661 -1.243 RESID 7 (Q): C 176.219 176.219 176.485 -0.266 RESID 7 (Q): CA 55.744 55.744 55.757 -0.013 RESID 7 (Q): CB 27.704 27.704 28.865 -1.161 RESID 7 (Q): H 7.508 7.508 7.965 -0.457 RESID 8 (G): N 108.195 108.195 107.534 0.661 RESID 8 (G): C 174.173 174.173 174.021 0.152 RESID 8 (G): CA 44.989 44.989 45.166 -0.178 RESID 8 (G): H 8.030 8.030 7.717 0.313 RESID 9 (Q): N 120.479 120.479 119.559 0.920 RESID 9 (Q): C 175.131 175.131 175.991 -0.860 RESID 9 (Q): CA 53.889 53.889 55.229 -1.340 RESID 9 (Q): CB 28.735 28.735 29.126 -0.391 RESID 9 (Q): H 7.856 7.856 8.019 -0.163 RESID 10 (M): N 121.290 121.290 122.177 -0.887 RESID 10 (M): C 175.928 175.928 175.923 0.005 RESID 10 (M): CA 53.759 53.759 53.841 -0.082 RESID 10 (M): CB 30.347 30.347 30.926 -0.579 RESID 10 (M): H 8.403 8.403 8.436 -0.033 RESID 11 (V): N 120.364 120.364 117.841 2.523 RESID 11 (V): C 174.208 174.208 174.532 -0.324 RESID 11 (V): CA 59.235 59.235 59.020 0.215 RESID 11 (V): CB 34.606 34.606 34.715 -0.109 RESID 11 (V): H 9.036 9.036 9.018 0.018 RESID 12 (H): N 121.877 121.877 118.443 3.434 RESID 12 (H): CA 56.827 56.827 53.719 3.108 RESID 12 (H): CB 31.713 31.713 30.281 1.432 RESID 12 (H): H 8.642 8.642 7.693 0.949 RESID 13 (Q): N 126.102 126.102 124.356 1.746 RESID 13 (Q): C 173.703 173.703 174.688 -0.985 RESID 13 (Q): CA 53.626 53.626 54.510 -0.884 RESID 13 (Q): CB 31.524 31.524 30.353 1.171 RESID 13 (Q): H 7.905 7.905 8.168 -0.263 RESID 14 (A): N 125.798 125.798 126.444 -0.646 RESID 14 (A): C 178.115 178.115 177.856 0.259 RESID 14 (A): CA 51.739 51.739 52.170 -0.431 RESID 14 (A): CB 18.009 18.009 19.581 -1.572 RESID 14 (A): H 8.248 8.248 8.369 -0.121 RESID 15 (I): N 121.853 121.853 122.407 -0.554 RESID 15 (I): C 174.670 174.670 176.847 -2.177 RESID 15 (I): CA 61.604 61.604 61.059 0.545 RESID 15 (I): CB 37.613 37.613 37.269 0.344 RESID 15 (I): H 8.207 8.207 8.487 -0.280 RESID 16 (S): N 123.681 123.681 122.415 1.266 RESID 16 (S): C 174.298 174.298 174.273 0.025 RESID 16 (S): CA 55.823 55.823 56.847 -1.024 RESID 16 (S): CB 63.057 63.057 64.208 -1.151 RESID 16 (S): H 8.391 8.391 8.458 -0.067 RESID 17 (P): C 178.827 178.827 177.804 1.023 RESID 17 (P): CA 65.038 65.038 65.178 -0.140 RESID 17 (P): CB 31.142 31.142 31.745 -0.603 RESID 18 (R): N 116.467 116.467 116.699 -0.232 RESID 18 (R): C 179.351 179.351 177.931 1.420 RESID 18 (R): CA 58.853 58.853 59.853 -1.000 RESID 18 (R): CB 28.926 28.926 29.048 -0.122 RESID 18 (R): H 7.914 7.914 7.690 0.224 RESID 19 (T): N 119.838 119.838 118.238 1.600 RESID 19 (T): C 175.796 175.796 176.471 -0.675 RESID 19 (T): CA 65.919 65.919 66.869 -0.950 RESID 19 (T): CB 67.762 67.762 68.339 -0.577 RESID 19 (T): H 7.620 7.620 7.307 0.313 RESID 20 (L): N 121.383 121.383 122.394 -1.011 RESID 20 (L): C 178.591 178.591 178.288 0.303 RESID 20 (L): CA 57.802 57.802 58.816 -1.014 RESID 20 (L): CB 40.426 40.426 42.057 -1.631 RESID 20 (L): H 7.963 7.963 8.482 -0.519 RESID 21 (N): N 116.284 116.284 117.699 -1.415 RESID 21 (N): C 177.526 177.526 177.496 0.030 RESID 21 (N): CA 55.679 55.679 56.262 -0.583 RESID 21 (N): CB 37.657 37.657 38.147 -0.490 RESID 21 (N): H 8.518 8.518 8.381 0.137 RESID 22 (A): N 122.464 122.464 123.387 -0.923 RESID 22 (A): CA 54.486 54.486 55.023 -0.537 RESID 22 (A): CB 17.409 17.409 18.065 -0.656 RESID 22 (A): H 7.686 7.686 8.008 -0.322 RESID 23 (W): C 175.906 175.906 178.032 -2.126 RESID 23 (W): CA 58.118 58.118 60.155 -2.037 RESID 24 (V): N 118.364 118.364 114.352 4.012 RESID 24 (V): C 178.306 178.306 177.583 0.723 RESID 24 (V): CA 66.121 66.121 65.394 0.727 RESID 24 (V): CB 30.675 30.675 31.260 -0.585 RESID 24 (V): H 8.211 8.211 8.120 0.091 RESID 25 (K): N 118.058 118.058 121.395 -3.337 RESID 25 (K): C 178.704 178.704 178.624 0.080 RESID 25 (K): CA 58.386 58.386 59.532 -1.146 RESID 25 (K): CB 30.792 30.792 32.547 -1.755 RESID 25 (K): H 7.664 7.664 7.498 0.166 RESID 26 (V): C 177.469 177.469 177.880 -0.411 RESID 26 (V): CA 65.601 65.601 66.771 -1.170 RESID 27 (V): N 120.450 120.450 118.786 1.664 RESID 27 (V): C 179.017 179.017 177.783 1.234 RESID 27 (V): CA 65.332 65.332 65.930 -0.598 RESID 27 (V): H 7.267 7.267 7.378 -0.111 RESID 28 (E): N 120.013 120.013 119.010 1.003 RESID 28 (E): C 178.548 178.548 179.339 -0.791 RESID 28 (E): CA 58.829 58.829 59.410 -0.581 RESID 28 (E): CB 28.996 28.996 29.449 -0.453 RESID 28 (E): H 8.152 8.152 7.606 0.546 RESID 29 (E): N 116.341 116.341 118.333 -1.992 RESID 29 (E): C 178.425 178.425 178.780 -0.355 RESID 29 (E): CA 58.074 58.074 58.085 -0.011 RESID 29 (E): CB 29.963 29.963 30.451 -0.489 RESID 29 (E): H 8.016 8.016 8.051 -0.035 RESID 30 (K): N 115.917 115.917 119.637 -3.720 RESID 30 (K): C 176.723 176.723 175.703 1.020 RESID 30 (K): CA 54.979 54.979 54.201 0.778 RESID 30 (K): CB 31.428 31.428 30.055 1.373 RESID 30 (K): H 8.305 8.305 8.285 0.020 RESID 31 (A): N 123.568 123.568 123.333 0.235 RESID 31 (A): C 174.002 174.002 176.768 -2.766 RESID 31 (A): CA 52.659 52.659 54.481 -1.822 RESID 31 (A): CB 16.561 16.561 18.530 -1.969 RESID 31 (A): H 7.776 7.776 7.299 0.477 RESID 32 (F): N 113.734 113.734 117.002 -3.268 RESID 32 (F): C 174.655 174.655 174.714 -0.059 RESID 32 (F): CA 57.609 57.609 55.927 1.682 RESID 32 (F): CB 36.684 36.684 38.279 -1.595 RESID 32 (F): H 7.165 7.165 8.214 -1.049 RESID 33 (S): N 114.771 114.771 118.756 -3.985 RESID 33 (S): C 173.330 173.330 174.422 -1.092 RESID 33 (S): CA 56.575 56.575 57.912 -1.337 RESID 33 (S): CB 62.710 62.710 62.945 -0.235 RESID 33 (S): H 7.103 7.103 7.515 -0.412 RESID 34 (P): C 178.587 178.587 178.361 0.226 RESID 34 (P): CA 65.758 65.758 65.450 0.308 RESID 34 (P): CB 30.853 30.853 31.823 -0.970 RESID 35 (E): N 116.146 116.146 116.511 -0.365 RESID 35 (E): C 177.344 177.344 178.549 -1.205 RESID 35 (E): CA 58.325 58.325 59.199 -0.874 RESID 35 (E): CB 28.896 28.896 28.599 0.297 RESID 35 (E): H 8.524 8.524 8.822 -0.298 RESID 36 (V): N 117.234 117.234 119.868 -2.634 RESID 36 (V): C 176.812 176.812 177.310 -0.498 RESID 36 (V): CA 64.662 64.662 65.777 -1.115 RESID 36 (V): CB 30.815 30.815 31.864 -1.049 RESID 36 (V): H 8.182 8.182 7.927 0.255 RESID 37 (I): N 119.576 119.576 120.626 -1.050 RESID 37 (I): C 175.364 175.364 174.887 0.477 RESID 37 (I): CA 67.294 67.294 67.172 0.122 RESID 37 (I): CB 34.073 34.073 35.539 -1.466 RESID 37 (I): H 7.438 7.438 7.582 -0.144 RESID 38 (P): C 180.208 180.208 179.061 1.147 RESID 38 (P): CA 64.949 64.949 65.985 -1.036 RESID 38 (P): CB 29.647 29.647 31.616 -1.969 RESID 39 (M): N 116.366 116.366 117.168 -0.802 RESID 39 (M): C 177.328 177.328 178.230 -0.902 RESID 39 (M): CA 57.774 57.774 58.494 -0.720 RESID 39 (M): CB 31.107 31.107 32.119 -1.012 RESID 39 (M): H 7.018 7.018 7.557 -0.539 RESID 40 (F): N 120.980 120.980 120.717 0.263 RESID 40 (F): C 178.739 178.739 177.094 1.645 RESID 40 (F): CA 61.458 61.458 61.560 -0.102 RESID 40 (F): CB 37.615 37.615 38.989 -1.375 RESID 40 (F): H 8.748 8.748 8.842 -0.094 RESID 41 (S): N 114.837 114.837 115.165 -0.328 RESID 41 (S): C 175.784 175.784 176.631 -0.847 RESID 41 (S): CA 61.979 61.979 61.361 0.618 RESID 41 (S): H 8.327 8.327 8.142 0.185 RESID 42 (A): N 122.409 122.409 125.390 -2.981 RESID 42 (A): C 180.423 180.423 180.230 0.193 RESID 42 (A): CA 54.191 54.191 54.568 -0.377 RESID 42 (A): CB 17.418 17.418 18.653 -1.235 RESID 42 (A): H 7.703 7.703 7.573 0.130 RESID 43 (L): C 176.663 176.663 178.546 -1.883 RESID 43 (L): CA 55.701 55.701 56.980 -1.279 RESID 44 (S): N 109.630 109.630 112.681 -3.051 RESID 44 (S): C 174.789 174.789 173.521 1.268 RESID 44 (S): CA 57.060 57.060 57.682 -0.622 RESID 44 (S): CB 62.801 62.801 62.642 0.159 RESID 44 (S): H 7.083 7.083 7.563 -0.480 RESID 45 (E): N 125.573 125.573 122.172 3.401 RESID 45 (E): C 178.209 178.209 177.466 0.743 RESID 45 (E): CA 57.828 57.828 57.416 0.412 RESID 45 (E): CB 28.286 28.286 29.214 -0.928 RESID 45 (E): H 7.005 7.005 7.210 -0.205 RESID 46 (G): N 115.883 115.883 110.899 4.984 RESID 46 (G): C 174.335 174.335 173.929 0.406 RESID 46 (G): CA 45.438 45.438 45.205 0.234 RESID 46 (G): H 9.218 9.218 8.620 0.598 RESID 47 (A): N 120.289 120.289 124.666 -4.377 RESID 47 (A): C 178.457 178.457 177.042 1.415 RESID 47 (A): CA 52.699 52.699 52.069 0.630 RESID 47 (A): CB 19.300 19.300 19.523 -0.224 RESID 47 (A): H 7.425 7.425 7.455 -0.029 RESID 48 (T): N 109.456 109.456 115.799 -6.343 RESID 48 (T): C 174.625 174.625 174.579 0.046 RESID 48 (T): CA 59.497 59.497 60.170 -0.673 RESID 48 (T): CB 68.913 68.913 68.394 0.519 RESID 48 (T): H 8.714 8.714 8.067 0.647 RESID 49 (P): C 176.943 176.943 178.438 -1.495 RESID 49 (P): CA 66.751 66.751 66.275 0.476 RESID 49 (P): CB 29.736 29.736 31.628 -1.892 RESID 50 (Q): N 116.430 116.430 117.363 -0.933 RESID 50 (Q): C 178.919 178.919 178.257 0.662 RESID 50 (Q): CA 59.693 59.693 58.998 0.695 RESID 50 (Q): CB 28.084 28.084 28.272 -0.188 RESID 50 (Q): H 8.343 8.343 7.878 0.465 RESID 51 (D): N 120.777 120.777 120.739 0.038 RESID 51 (D): C 178.224 178.224 178.877 -0.653 RESID 51 (D): CA 57.243 57.243 57.236 0.007 RESID 51 (D): CB 40.659 40.659 40.511 0.148 RESID 51 (D): H 7.911 7.911 7.634 0.277 RESID 52 (L): N 120.348 120.348 119.665 0.683 RESID 52 (L): C 178.982 178.982 179.138 -0.156 RESID 52 (L): CA 57.719 57.719 58.318 -0.599 RESID 52 (L): CB 39.370 39.370 41.810 -2.440 RESID 52 (L): H 8.047 8.047 8.264 -0.217 RESID 53 (N): N 118.184 118.184 117.409 0.775 RESID 53 (N): C 178.149 178.149 177.667 0.482 RESID 53 (N): CA 56.040 56.040 56.692 -0.652 RESID 53 (N): CB 36.716 36.716 38.576 -1.860 RESID 53 (N): H 8.598 8.598 8.365 0.233 RESID 54 (T): N 120.221 120.221 118.345 1.876 RESID 54 (T): C 177.093 177.093 176.504 0.589 RESID 54 (T): CA 66.747 66.747 66.760 -0.013 RESID 54 (T): CB 67.605 67.605 68.724 -1.119 RESID 54 (T): H 8.376 8.376 8.006 0.370 RESID 55 (M): N 120.351 120.351 120.009 0.342 RESID 55 (M): C 179.471 179.471 179.422 0.049 RESID 55 (M): CA 59.922 59.922 58.088 1.834 RESID 55 (M): CB 32.091 32.091 31.951 0.140 RESID 55 (M): H 7.899 7.899 7.994 -0.095 RESID 56 (L): N 121.056 121.056 119.896 1.160 RESID 56 (L): C 178.977 178.977 179.554 -0.577 RESID 56 (L): CA 57.792 57.792 57.481 0.311 RESID 56 (L): CB 40.223 40.223 41.462 -1.239 RESID 56 (L): H 8.531 8.531 8.045 0.486 RESID 57 (N): N 116.462 116.462 117.891 -1.429 RESID 57 (N): C 177.102 177.102 177.815 -0.713 RESID 57 (N): CA 54.773 54.773 55.946 -1.173 RESID 57 (N): CB 37.592 37.592 38.541 -0.949 RESID 57 (N): H 8.376 8.376 8.609 -0.233 RESID 58 (T): N 111.759 111.759 114.940 -3.181 RESID 58 (T): C 174.958 174.958 175.655 -0.697 RESID 58 (T): CA 63.640 63.640 65.055 -1.415 RESID 58 (T): CB 69.069 69.069 69.324 -0.255 RESID 58 (T): H 7.485 7.485 7.758 -0.273 RESID 59 (V): N 120.111 120.111 116.291 3.820 RESID 59 (V): C 175.994 175.994 176.264 -0.270 RESID 59 (V): CA 62.564 62.564 59.699 2.865 RESID 59 (V): CB 30.523 30.523 30.799 -0.276 RESID 59 (V): H 7.304 7.304 7.570 -0.266 RESID 60 (G): N 113.268 113.268 111.080 2.188 RESID 60 (G): C 174.472 174.472 175.219 -0.747 RESID 60 (G): CA 44.892 44.892 47.169 -2.277 RESID 60 (G): H 8.192 8.192 7.461 0.731 RESID 61 (G): N 108.982 108.982 107.879 1.103 RESID 61 (G): C 173.931 173.931 175.322 -1.391 RESID 61 (G): CA 44.891 44.891 45.868 -0.977 RESID 61 (G): H 8.208 8.208 8.248 -0.040 RESID 62 (H): N 119.366 119.366 122.247 -2.881 RESID 62 (H): CA 55.375 55.375 55.683 -0.308 RESID 62 (H): CB 28.338 28.338 27.814 0.524 RESID 62 (H): H 8.250 8.250 7.609 0.641 RESID 63 (Q): N 120.109 120.109 124.216 -4.107 RESID 63 (Q): C 178.616 178.616 177.500 1.116 RESID 63 (Q): CA 60.120 60.120 59.715 0.405 RESID 63 (Q): CB 27.520 27.520 28.897 -1.377 RESID 63 (Q): H 8.314 8.314 7.944 0.370 RESID 64 (A): N 122.074 122.074 122.009 0.065 RESID 64 (A): C 180.645 180.645 179.030 1.615 RESID 64 (A): CA 54.781 54.781 54.757 0.024 RESID 64 (A): CB 16.830 16.830 18.138 -1.308 RESID 64 (A): H 8.641 8.641 8.414 0.227 RESID 65 (A): N 122.037 122.037 120.479 1.558 RESID 65 (A): C 179.165 179.165 178.933 0.232 RESID 65 (A): CA 54.300 54.300 54.823 -0.523 RESID 65 (A): CB 17.403 17.403 18.369 -0.966 RESID 65 (A): H 7.947 7.947 8.006 -0.059 RESID 66 (M): N 115.905 115.905 118.812 -2.907 RESID 66 (M): C 179.427 179.427 178.360 1.067 RESID 66 (M): CA 56.210 56.210 59.130 -2.920 RESID 66 (M): CB 29.680 29.680 32.635 -2.955 RESID 66 (M): H 8.328 8.328 8.549 -0.221 RESID 67 (Q): N 120.620 120.620 118.517 2.103 RESID 67 (Q): C 178.381 178.381 178.637 -0.256 RESID 67 (Q): CA 58.494 58.494 59.057 -0.563 RESID 67 (Q): CB 26.902 26.902 28.637 -1.735 RESID 67 (Q): H 8.177 8.177 8.222 -0.045 RESID 68 (M): N 119.708 119.708 118.619 1.089 RESID 68 (M): C 179.669 179.669 178.961 0.708 RESID 68 (M): CA 58.422 58.422 57.352 1.070 RESID 68 (M): CB 31.717 31.717 31.944 -0.227 RESID 68 (M): H 7.565 7.565 7.735 -0.170 RESID 69 (L): N 123.233 123.233 119.986 3.247 RESID 69 (L): C 178.454 178.454 179.006 -0.552 RESID 69 (L): CA 58.509 58.509 58.085 0.424 RESID 69 (L): CB 40.712 40.712 41.157 -0.445 RESID 69 (L): H 8.292 8.292 8.495 -0.203 RESID 70 (K): N 119.545 119.545 120.291 -0.746 RESID 70 (K): C 178.891 178.891 178.805 0.086 RESID 70 (K): CA 59.369 59.369 60.392 -1.023 RESID 70 (K): CB 30.800 30.800 32.350 -1.550 RESID 70 (K): H 8.309 8.309 8.422 -0.113 RESID 71 (E): N 119.052 119.052 117.968 1.084 RESID 71 (E): C 179.463 179.463 179.500 -0.037 RESID 71 (E): CA 59.085 59.085 59.707 -0.622 RESID 71 (E): CB 28.395 28.395 29.334 -0.939 RESID 71 (E): H 8.167 8.167 8.007 0.160 RESID 72 (T): N 117.959 117.959 117.650 0.309 RESID 72 (T): C 175.916 175.916 176.646 -0.730 RESID 72 (T): CA 66.929 66.929 67.079 -0.150 RESID 72 (T): CB 68.245 68.245 68.714 -0.469 RESID 72 (T): H 7.798 7.798 7.739 0.059 RESID 73 (I): N 122.304 122.304 122.107 0.197 RESID 73 (I): C 176.862 176.862 177.696 -0.834 RESID 73 (I): CA 65.578 65.578 65.811 -0.233 RESID 73 (I): CB 37.005 37.005 37.915 -0.910 RESID 73 (I): H 8.264 8.264 8.648 -0.384 RESID 74 (N): N 116.969 116.969 118.136 -1.167 RESID 74 (N): C 178.642 178.642 177.263 1.379 RESID 74 (N): CA 55.608 55.608 56.629 -1.021 RESID 74 (N): CB 36.993 36.993 38.366 -1.373 RESID 74 (N): H 8.168 8.168 8.611 -0.443 RESID 75 (E): N 122.119 122.119 120.431 1.688 RESID 75 (E): C 179.549 179.549 178.647 0.902 RESID 75 (E): CA 58.922 58.922 59.107 -0.185 RESID 75 (E): CB 28.408 28.408 29.329 -0.921 RESID 75 (E): H 7.917 7.917 7.883 0.034 RESID 76 (E): N 120.864 120.864 119.241 1.623 RESID 76 (E): C 179.419 179.419 178.393 1.026 RESID 76 (E): CA 57.666 57.666 58.476 -0.810 RESID 76 (E): CB 26.090 26.090 28.857 -2.767 RESID 76 (E): H 8.093 8.093 8.107 -0.014 RESID 77 (A): N 124.313 124.313 121.125 3.188 RESID 77 (A): C 178.886 178.886 179.562 -0.676 RESID 77 (A): CA 54.409 54.409 54.956 -0.547 RESID 77 (A): CB 16.646 16.646 18.086 -1.440 RESID 77 (A): H 8.252 8.252 8.015 0.237 RESID 78 (A): N 119.677 119.677 120.267 -0.590 RESID 78 (A): C 181.363 181.363 179.686 1.677 RESID 78 (A): CA 54.216 54.216 54.913 -0.697 RESID 78 (A): CB 16.780 16.780 18.275 -1.495 RESID 78 (A): H 7.448 7.448 7.667 -0.219 RESID 79 (E): N 121.439 121.439 118.610 2.829 RESID 79 (E): C 178.435 178.435 178.596 -0.161 RESID 79 (E): CA 58.108 58.108 58.821 -0.712 RESID 79 (E): CB 28.086 28.086 29.314 -1.228 RESID 79 (E): H 7.703 7.703 7.683 0.020 RESID 80 (W): N 121.542 121.542 122.480 -0.938 RESID 80 (W): C 179.638 179.638 178.512 1.126 RESID 80 (W): CA 61.332 61.332 60.758 0.574 RESID 80 (W): CB 28.839 28.839 29.586 -0.747 RESID 80 (W): H 8.403 8.403 8.855 -0.452 RESID 81 (D): N 120.032 120.032 119.902 0.130 RESID 81 (D): C 178.560 178.560 177.900 0.660 RESID 81 (D): CA 57.136 57.136 56.928 0.208 RESID 81 (D): CB 38.998 38.998 40.467 -1.469 RESID 81 (D): H 8.160 8.160 8.168 -0.008 RESID 82 (R): N 121.010 121.010 118.993 2.017 RESID 82 (R): C 178.218 178.218 178.338 -0.120 RESID 82 (R): CA 58.773 58.773 58.687 0.086 RESID 82 (R): CB 29.634 29.634 30.259 -0.625 RESID 82 (R): H 7.773 7.773 7.361 0.412 RESID 83 (L): N 117.073 117.073 118.447 -1.374 RESID 83 (L): C 176.303 176.303 177.111 -0.808 RESID 83 (L): CA 54.728 54.728 56.505 -1.777 RESID 83 (L): CB 41.595 41.595 42.338 -0.743 RESID 83 (L): H 7.524 7.524 7.813 -0.289 RESID 84 (H): N 117.332 117.332 114.160 3.172 RESID 84 (H): CA 52.667 52.667 52.598 0.069 RESID 84 (H): CB 26.492 26.492 28.606 -2.114 RESID 84 (H): H 7.605 7.605 7.993 -0.388 RESID 85 (P): C 177.121 177.121 176.965 0.156 RESID 85 (P): CA 62.693 62.693 62.848 -0.155 RESID 85 (P): CB 30.970 30.970 32.412 -1.442 RESID 86 (V): N 121.026 121.026 122.602 -1.576 RESID 86 (V): C 176.285 176.285 176.316 -0.031 RESID 86 (V): CA 61.702 61.702 63.219 -1.517 RESID 86 (V): CB 31.980 31.980 32.459 -0.479 RESID 86 (V): H 8.128 8.128 8.472 -0.344 RESID 87 (H): N 125.331 125.331 124.777 0.554 RESID 87 (H): CA 55.413 55.413 55.104 0.309 RESID 87 (H): CB 29.192 29.192 31.083 -1.891 RESID 87 (H): H 8.764 8.764 8.659 0.105 RESID 88 (A): N 127.669 127.669 128.627 -0.958 RESID 88 (A): C 177.486 177.486 178.038 -0.552 RESID 88 (A): CA 51.838 51.838 52.295 -0.457 RESID 88 (A): CB 18.382 18.382 18.692 -0.310 RESID 88 (A): H 8.390 8.390 8.480 -0.090 RESID 89 (G): N 109.329 109.329 107.684 1.645 RESID 89 (G): C 171.236 171.236 172.763 -1.527 RESID 89 (G): CA 43.948 43.948 44.108 -0.160 RESID 89 (G): H 7.941 7.941 7.083 0.858 RESID 90 (P): C 176.958 176.958 176.263 0.695 RESID 90 (P): CA 62.511 62.511 63.050 -0.539 RESID 90 (P): CB 31.228 31.228 32.549 -1.321 RESID 91 (I): N 122.182 122.182 117.046 5.136 RESID 91 (I): C 175.783 175.783 175.696 0.087 RESID 91 (I): CA 59.715 59.715 60.120 -0.405 RESID 91 (I): CB 37.690 37.690 38.728 -1.038 RESID 91 (I): H 8.241 8.241 7.983 0.258 RESID 92 (A): N 130.752 130.752 129.819 0.933 RESID 92 (A): C 175.049 175.049 177.290 -2.241 RESID 92 (A): CA 50.053 50.053 50.605 -0.552 RESID 92 (A): CB 17.025 17.025 18.265 -1.240 RESID 92 (A): H 8.263 8.263 8.477 -0.214 RESID 93 (P): C 178.175 178.175 177.066 1.109 RESID 93 (P): CA 63.531 63.531 64.539 -1.008 RESID 93 (P): CB 30.598 30.598 31.861 -1.263 RESID 94 (G): N 112.274 112.274 103.721 8.553 RESID 94 (G): C 174.269 174.269 173.771 0.498 RESID 94 (G): CA 44.950 44.950 44.871 0.079 RESID 94 (G): H 8.613 8.613 8.105 0.508 RESID 95 (Q): N 120.049 120.049 118.911 1.138 RESID 95 (Q): C 175.195 175.195 175.150 0.045 RESID 95 (Q): CA 54.181 54.181 54.466 -0.285 RESID 95 (Q): CB 28.964 28.964 30.970 -2.006 RESID 95 (Q): H 7.788 7.788 7.878 -0.090 RESID 96 (M): N 121.542 121.542 119.541 2.001 RESID 96 (M): C 176.075 176.075 175.961 0.114 RESID 96 (M): CA 54.302 54.302 53.455 0.847 RESID 96 (M): CB 33.487 33.487 33.912 -0.425 RESID 96 (M): H 8.414 8.414 8.301 0.113 RESID 97 (R): N 123.895 123.895 124.622 -0.727 RESID 97 (R): C 174.886 174.886 176.211 -1.325 RESID 97 (R): CA 54.851 54.851 56.399 -1.548 RESID 97 (R): CB 29.102 29.102 31.318 -2.216 RESID 97 (R): H 8.668 8.668 8.615 0.053 RESID 98 (E): N 123.454 123.454 125.180 -1.726 RESID 98 (E): C 174.698 174.698 175.274 -0.576 RESID 98 (E): CA 53.934 53.934 54.895 -0.961 RESID 98 (E): CB 28.870 28.870 29.822 -0.952 RESID 98 (E): H 8.640 8.640 8.678 -0.038 RESID 99 (P): C 177.310 177.310 176.294 1.016 RESID 99 (P): CA 62.255 62.255 62.084 0.171 RESID 100 (R): N 122.249 122.249 120.139 2.110 RESID 100 (R): C 178.541 178.541 178.468 0.073 RESID 100 (R): CA 52.791 52.791 55.075 -2.284 RESID 100 (R): CB 29.651 29.651 31.743 -2.092 RESID 100 (R): H 9.705 9.705 8.432 1.273 RESID 101 (G): N 117.171 117.171 109.376 7.795 RESID 101 (G): C 176.082 176.082 176.194 -0.112 RESID 101 (G): CA 47.978 47.978 47.286 0.692 RESID 101 (G): H 11.576 11.576 9.147 2.429 RESID 102 (S): N 115.107 115.107 116.027 -0.920 RESID 102 (S): C 176.928 176.928 176.049 0.879 RESID 102 (S): CA 60.505 60.505 61.443 -0.938 RESID 102 (S): CB 61.273 61.273 62.455 -1.182 RESID 102 (S): H 9.200 9.200 8.474 0.726 RESID 103 (D): N 123.327 123.327 123.264 0.063 RESID 103 (D): C 179.792 179.792 177.745 2.047 RESID 103 (D): CA 56.436 56.436 56.863 -0.427 RESID 103 (D): CB 40.660 40.660 40.452 0.208 RESID 103 (D): H 7.313 7.313 7.431 -0.118 RESID 104 (I): N 126.089 126.089 118.725 7.364 RESID 104 (I): C 172.708 172.708 176.376 -3.668 RESID 104 (I): CA 65.268 65.268 63.917 1.351 RESID 104 (I): CB 35.733 35.733 37.488 -1.755 RESID 104 (I): H 7.376 7.376 7.455 -0.079 RESID 105 (A): N 112.574 112.574 118.173 -5.599 RESID 105 (A): C 177.245 177.245 177.532 -0.287 RESID 105 (A): CA 50.158 50.158 51.562 -1.404 RESID 105 (A): CB 17.583 17.583 19.098 -1.515 RESID 105 (A): H 6.905 6.905 7.506 -0.601 RESID 106 (G): N 102.545 102.545 106.726 -4.181 RESID 106 (G): C 173.806 173.806 175.463 -1.657 RESID 106 (G): CA 44.935 44.935 45.825 -0.890 RESID 106 (G): H 6.901 6.901 7.317 -0.416 RESID 107 (T): N 113.545 113.545 115.631 -2.086 RESID 107 (T): C 176.994 176.994 175.611 1.383 RESID 107 (T): CA 63.491 63.491 65.061 -1.570 RESID 107 (T): CB 68.163 68.163 68.890 -0.727 RESID 107 (T): H 8.167 8.167 7.861 0.306 RESID 108 (T): N 106.587 106.587 115.645 -9.058 RESID 108 (T): C 173.286 173.286 173.296 -0.010 RESID 108 (T): CA 60.644 60.644 62.440 -1.796 RESID 108 (T): CB 68.841 68.841 69.703 -0.862 RESID 108 (T): H 7.078 7.078 7.655 -0.577 RESID 109 (S): N 112.545 112.545 116.872 -4.327 RESID 109 (S): C 174.072 174.072 173.215 0.857 RESID 109 (S): CA 53.759 53.759 56.987 -3.228 RESID 109 (S): CB 65.925 65.925 65.756 0.169 RESID 109 (S): H 7.063 7.063 7.792 -0.729 RESID 110 (T): N 113.000 113.000 115.284 -2.284 RESID 110 (T): C 175.876 175.876 175.471 0.405 RESID 110 (T): CA 59.109 59.109 61.151 -2.042 RESID 110 (T): CB 70.769 70.769 70.291 0.478 RESID 110 (T): H 8.787 8.787 8.315 0.472 RESID 111 (L): N 122.955 122.955 125.274 -2.319 RESID 111 (L): C 178.190 178.190 178.312 -0.122 RESID 111 (L): CA 57.509 57.509 58.200 -0.691 RESID 111 (L): CB 39.984 39.984 41.346 -1.362 RESID 111 (L): H 8.744 8.744 8.620 0.124 RESID 112 (Q): N 116.038 116.038 118.255 -2.217 RESID 112 (Q): C 179.694 179.694 178.310 1.384 RESID 112 (Q): CA 59.104 59.104 59.106 -0.002 RESID 112 (Q): CB 26.831 26.831 27.060 -0.229 RESID 112 (Q): H 8.087 8.087 8.682 -0.595 RESID 113 (E): N 121.141 121.141 118.779 2.362 RESID 113 (E): C 177.739 177.739 179.110 -1.371 RESID 113 (E): CA 58.363 58.363 59.255 -0.892 RESID 113 (E): CB 28.268 28.268 28.598 -0.330 RESID 113 (E): H 7.597 7.597 8.557 -0.960 RESID 114 (Q): N 118.191 118.191 119.642 -1.451 RESID 114 (Q): C 178.242 178.242 178.788 -0.546 RESID 114 (Q): CA 59.584 59.584 59.419 0.165 RESID 114 (Q): CB 26.944 26.944 28.903 -1.959 RESID 114 (Q): H 7.939 7.939 8.208 -0.269 RESID 115 (I): N 118.450 118.450 120.079 -1.629 RESID 115 (I): C 179.560 179.560 178.210 1.350 RESID 115 (I): CA 65.128 65.128 65.027 0.101 RESID 115 (I): CB 37.374 37.374 37.713 -0.339 RESID 115 (I): H 8.568 8.568 8.680 -0.112 RESID 116 (G): N 111.333 111.333 108.524 2.809 RESID 116 (G): C 176.068 176.068 175.580 0.488 RESID 116 (G): CA 46.753 46.753 46.850 -0.097 RESID 116 (G): H 8.096 8.096 8.149 -0.053 RESID 117 (W): N 121.898 121.898 121.175 0.723 RESID 117 (W): C 178.922 178.922 178.216 0.706 RESID 117 (W): CA 61.621 61.621 58.856 2.765 RESID 117 (W): CB 26.857 26.857 29.482 -2.625 RESID 117 (W): H 8.209 8.209 7.830 0.379 RESID 118 (M): N 116.542 116.542 117.507 -0.965 RESID 118 (M): C 177.388 177.388 177.323 0.065 RESID 118 (M): CA 59.236 59.236 57.932 1.304 RESID 118 (M): CB 33.926 33.926 32.838 1.088 RESID 118 (M): H 8.444 8.444 8.345 0.099 RESID 119 (T): N 105.059 105.059 107.757 -2.698 RESID 119 (T): C 173.698 173.698 174.840 -1.142 RESID 119 (T): CA 60.733 60.733 61.361 -0.628 RESID 119 (T): CB 69.513 69.513 69.511 0.002 RESID 119 (T): H 7.846 7.846 7.821 0.025 RESID 120 (H): N 123.771 123.771 123.504 0.267 RESID 120 (H): CA 56.833 56.833 57.047 -0.214 RESID 120 (H): CB 28.064 28.064 31.093 -3.029 RESID 120 (H): H 7.164 7.164 7.786 -0.622 RESID 121 (N): N 119.903 119.903 119.644 0.259 RESID 121 (N): C 172.676 172.676 173.454 -0.778 RESID 121 (N): CA 48.856 48.856 50.120 -1.264 RESID 121 (N): CB 39.097 39.097 38.218 0.879 RESID 121 (N): H 7.343 7.343 7.398 -0.055 RESID 123 (P): C 177.534 177.534 176.310 1.224 RESID 123 (P): CA 63.741 63.741 63.385 0.356 RESID 123 (P): CB 31.775 31.775 32.226 -0.451 RESID 124 (I): N 122.849 122.849 122.373 0.476 RESID 124 (I): C 176.283 176.283 174.742 1.541 RESID 124 (I): CA 58.730 58.730 58.147 0.583 RESID 124 (I): CB 37.233 37.233 38.481 -1.248 RESID 124 (I): H 8.169 8.169 8.587 -0.418 RESID 125 (P): C 176.868 176.868 177.504 -0.636 RESID 125 (P): CA 62.385 62.385 62.036 0.349 RESID 125 (P): CB 27.782 27.782 29.762 -1.980 RESID 126 (V): N 116.294 116.294 119.301 -3.007 RESID 126 (V): C 176.590 176.590 177.136 -0.546 RESID 126 (V): CA 65.363 65.363 65.826 -0.464 RESID 126 (V): CB 29.835 29.835 30.901 -1.066 RESID 126 (V): H 8.970 8.970 8.166 0.804 RESID 127 (G): N 106.447 106.447 108.278 -1.831 RESID 127 (G): C 174.703 174.703 175.434 -0.731 RESID 127 (G): CA 46.749 46.749 47.274 -0.525 RESID 127 (G): H 7.652 7.652 7.695 -0.043 RESID 128 (E): N 121.623 121.623 121.851 -0.228 RESID 128 (E): C 179.564 179.564 178.650 0.914 RESID 128 (E): CA 57.803 57.803 59.122 -1.319 RESID 128 (E): CB 28.431 28.431 29.524 -1.093 RESID 128 (E): H 7.487 7.487 7.531 -0.044 RESID 129 (I): N 121.512 121.512 119.706 1.806 RESID 129 (I): C 176.160 176.160 177.534 -1.374 RESID 129 (I): CA 64.812 64.812 63.659 1.153 RESID 129 (I): CB 37.048 37.048 36.432 0.616 RESID 129 (I): H 7.989 7.989 7.997 -0.008 RESID 130 (Y): N 117.173 117.173 120.198 -3.025 RESID 130 (Y): C 178.253 178.253 177.038 1.215 RESID 130 (Y): CA 55.781 55.781 59.935 -4.154 RESID 130 (Y): CB 35.821 35.821 37.602 -1.781 RESID 130 (Y): H 7.165 7.165 7.730 -0.565 RESID 131 (K): N 116.783 116.783 119.463 -2.680 RESID 131 (K): C 177.704 177.704 178.580 -0.876 RESID 131 (K): CA 59.987 59.987 59.736 0.251 RESID 131 (K): CB 31.065 31.065 32.144 -1.079 RESID 131 (K): H 7.893 7.893 7.786 0.107 RESID 132 (R): N 118.109 118.109 119.773 -1.664 RESID 132 (R): C 179.163 179.163 178.333 0.830 RESID 132 (R): CA 59.443 59.443 59.945 -0.502 RESID 132 (R): CB 28.311 28.311 30.163 -1.851 RESID 132 (R): H 7.444 7.444 7.878 -0.434 RESID 133 (W): N 122.208 122.208 118.436 3.772 RESID 133 (W): C 178.412 178.412 178.963 -0.551 RESID 133 (W): CA 57.982 57.982 58.550 -0.568 RESID 133 (W): CB 28.473 28.473 28.461 0.012 RESID 133 (W): H 7.848 7.848 7.613 0.235 RESID 134 (I): N 119.377 119.377 120.122 -0.745 RESID 134 (I): C 178.229 178.229 178.271 -0.042 RESID 134 (I): CA 64.967 64.967 65.735 -0.768 RESID 134 (I): CB 36.899 36.899 37.437 -0.538 RESID 134 (I): H 8.366 8.366 7.871 0.495 RESID 135 (I): N 121.583 121.583 120.025 1.558 RESID 135 (I): C 178.458 178.458 177.962 0.496 RESID 135 (I): CA 65.759 65.759 65.638 0.121 RESID 135 (I): CB 36.560 36.560 37.635 -1.075 RESID 135 (I): H 8.721 8.721 8.074 0.647 RESID 136 (L): N 122.910 122.910 120.159 2.751 RESID 136 (L): C 180.667 180.667 179.476 1.191 RESID 136 (L): CA 58.390 58.390 57.962 0.428 RESID 136 (L): CB 40.278 40.278 41.220 -0.942 RESID 136 (L): H 8.195 8.195 8.249 -0.054 RESID 137 (G): N 108.295 108.295 107.130 1.165 RESID 137 (G): C 175.559 175.559 176.080 -0.521 RESID 137 (G): CA 47.061 47.061 47.055 0.006 RESID 137 (G): H 8.105 8.105 7.967 0.138 RESID 138 (L): N 123.082 123.082 122.353 0.729 RESID 138 (L): C 178.850 178.850 178.923 -0.073 RESID 138 (L): CA 57.568 57.568 57.921 -0.353 RESID 138 (L): CB 40.986 40.986 41.634 -0.648 RESID 138 (L): H 9.333 9.333 8.325 1.008 RESID 139 (N): N 117.938 117.938 117.726 0.212 RESID 139 (N): C 177.742 177.742 177.400 0.342 RESID 139 (N): CA 56.583 56.583 57.156 -0.573 RESID 139 (N): CB 38.574 38.574 38.151 0.423 RESID 139 (N): H 8.607 8.607 8.358 0.249 RESID 140 (K): N 119.634 119.634 121.157 -1.523 RESID 140 (K): C 178.941 178.941 178.804 0.137 RESID 140 (K): CA 59.532 59.532 59.361 0.172 RESID 140 (K): CB 31.590 31.590 32.401 -0.811 RESID 140 (K): H 7.489 7.489 7.593 -0.104 RESID 141 (I): N 120.495 120.495 119.681 0.814 RESID 141 (I): C 178.242 178.242 177.741 0.501 RESID 141 (I): CA 64.715 64.715 65.268 -0.553 RESID 141 (I): CB 37.361 37.361 38.179 -0.818 RESID 141 (I): H 7.820 7.820 7.848 -0.028 RESID 142 (V): N 118.963 118.963 117.284 1.679 RESID 142 (V): C 178.837 178.837 177.049 1.788 RESID 142 (V): CA 65.102 65.102 65.411 -0.309 RESID 142 (V): CB 30.802 30.802 31.875 -1.073 RESID 142 (V): H 8.420 8.420 8.171 0.249 RESID 143 (R): N 118.110 118.110 117.996 0.114 RESID 143 (R): C 177.905 177.905 178.228 -0.323 RESID 143 (R): CA 58.020 58.020 57.850 0.170 RESID 143 (R): CB 29.103 29.103 30.151 -1.048 RESID 143 (R): H 7.513 7.513 7.989 -0.476 RESID 144 (M): N 118.063 118.063 117.968 0.095 RESID 144 (M): CA 57.002 57.002 57.681 -0.679 RESID 144 (M): CB 31.937 31.937 33.688 -1.752 RESID 144 (M): H 7.708 7.708 7.699 0.009 RESID 150 (I): C 175.950 175.950 175.435 0.515 RESID 150 (I): CA 54.937 54.937 61.413 -6.476 RESID 151 (L): N 121.739 121.739 123.741 -2.002 RESID 151 (L): C 179.081 179.081 177.386 1.695 RESID 151 (L): CA 57.887 57.887 57.654 0.233 RESID 151 (L): CB 40.276 40.276 42.311 -2.035 RESID 151 (L): H 8.088 8.088 8.011 0.077 RESID 152 (D): N 116.919 116.919 116.888 0.031 RESID 152 (D): CA 54.733 54.733 53.564 1.169 RESID 152 (D): CB 37.577 37.577 41.120 -3.542 RESID 152 (D): H 8.280 8.280 8.571 -0.291 RESID 154 (R): C 175.767 175.767 175.274 0.493 RESID 154 (R): CA 53.765 53.765 54.549 -0.784 RESID 154 (R): CB 31.828 31.828 33.334 -1.506 RESID 155 (Q): N 127.597 127.597 126.215 1.382 RESID 155 (Q): C 177.138 177.138 175.287 1.851 RESID 155 (Q): CA 55.402 55.402 55.959 -0.557 RESID 155 (Q): CB 26.369 26.369 29.483 -3.115 RESID 155 (Q): H 7.702 7.702 7.790 -0.088 RESID 156 (G): N 116.971 116.971 112.655 4.316 RESID 156 (G): C 173.487 173.487 175.018 -1.531 RESID 156 (G): CA 44.620 44.620 43.029 1.591 RESID 156 (G): H 9.766 9.766 8.491 1.275 RESID 157 (P): C 177.024 177.024 176.982 0.042 RESID 157 (P): CA 65.236 65.236 64.671 0.565 RESID 158 (K): N 115.398 115.398 114.170 1.228 RESID 158 (K): C 175.647 175.647 175.831 -0.184 RESID 158 (K): CA 53.552 53.552 54.942 -1.390 RESID 158 (K): CB 31.288 31.288 32.811 -1.523 RESID 158 (K): H 8.449 8.449 7.937 0.512 RESID 159 (E): N 126.015 126.015 123.249 2.766 RESID 159 (E): C 174.613 174.613 174.885 -0.272 RESID 159 (E): CA 53.094 53.094 54.090 -0.996 RESID 159 (E): CB 30.960 30.960 29.710 1.250 RESID 159 (E): H 6.965 6.965 7.570 -0.605 RESID 160 (P): C 177.549 177.549 177.238 0.311 RESID 160 (P): CA 62.981 62.981 63.192 -0.211 RESID 160 (P): CB 31.569 31.569 32.194 -0.625 RESID 161 (F): N 128.330 128.330 124.975 3.355 RESID 161 (F): C 176.802 176.802 176.915 -0.113 RESID 161 (F): CA 62.509 62.509 62.209 0.300 RESID 161 (F): CB 38.425 38.425 39.696 -1.271 RESID 161 (F): H 9.365 9.365 9.146 0.219 RESID 162 (R): N 115.935 115.935 117.493 -1.558 RESID 162 (R): C 177.306 177.306 178.049 -0.743 RESID 162 (R): CA 59.309 59.309 59.154 0.155 RESID 162 (R): CB 28.973 28.973 29.250 -0.277 RESID 162 (R): H 8.955 8.955 8.304 0.651 RESID 163 (D): N 119.341 119.341 119.832 -0.491 RESID 163 (D): C 178.200 178.200 177.553 0.647 RESID 163 (D): CA 56.673 56.673 56.576 0.097 RESID 163 (D): CB 39.404 39.404 40.756 -1.352 RESID 163 (D): H 6.915 6.915 7.770 -0.855 RESID 164 (Y): N 124.517 124.517 121.366 3.151 RESID 164 (Y): C 176.010 176.010 177.146 -1.136 RESID 164 (Y): CA 59.022 59.022 61.020 -1.998 RESID 164 (Y): CB 37.334 37.334 38.272 -0.938 RESID 164 (Y): H 7.449 7.449 7.593 -0.143 RESID 165 (V): N 120.308 120.308 118.720 1.588 RESID 165 (V): C 177.809 177.809 178.040 -0.231 RESID 165 (V): CA 66.119 66.119 66.918 -0.799 RESID 165 (V): CB 30.516 30.516 30.418 0.098 RESID 165 (V): H 8.233 8.233 7.936 0.297 RESID 166 (D): N 118.556 118.556 119.769 -1.213 RESID 166 (D): C 178.967 178.967 178.516 0.451 RESID 166 (D): CA 57.397 57.397 57.467 -0.070 RESID 166 (D): CB 40.402 40.402 40.705 -0.302 RESID 166 (D): H 7.477 7.477 7.774 -0.297 RESID 167 (R): N 119.305 119.305 119.890 -0.585 RESID 167 (R): C 179.130 179.130 178.392 0.738 RESID 167 (R): CA 59.632 59.632 58.716 0.916 RESID 167 (R): CB 29.301 29.301 29.653 -0.352 RESID 167 (R): H 7.763 7.763 7.877 -0.114 RESID 168 (F): N 124.615 124.615 120.560 4.055 RESID 168 (F): CA 61.879 61.879 62.128 -0.249 RESID 168 (F): H 8.964 8.964 8.499 0.465 RESID 193 (N): C 175.073 175.073 173.901 1.172 RESID 193 (N): CA 52.412 52.412 52.749 -0.337 RESID 193 (N): CB 37.527 37.527 40.097 -2.570 RESID 194 (A): N 124.930 124.930 122.268 2.662 RESID 194 (A): C 175.707 175.707 176.965 -1.258 RESID 194 (A): CA 51.299 51.299 52.057 -0.758 RESID 194 (A): CB 17.885 17.885 19.654 -1.769 RESID 194 (A): H 7.170 7.170 7.399 -0.229 RESID 195 (N): N 119.594 119.594 119.574 0.020 RESID 195 (N): C 172.979 172.979 175.315 -2.336 RESID 195 (N): CA 50.967 50.967 51.837 -0.870 RESID 195 (N): CB 34.808 34.808 37.139 -2.331 RESID 195 (N): H 8.983 8.983 8.094 0.889 RESID 196 (P): C 178.957 178.957 178.126 0.831 RESID 196 (P): CA 66.313 66.313 66.230 0.083 RESID 196 (P): CB 31.188 31.188 31.763 -0.575 RESID 197 (D): N 115.874 115.874 116.958 -1.084 RESID 197 (D): C 179.114 179.114 178.403 0.711 RESID 197 (D): CA 56.882 56.882 56.532 0.350 RESID 197 (D): CB 40.320 40.320 40.253 0.067 RESID 197 (D): H 7.625 7.625 8.609 -0.984 RESID 198 (C): N 116.924 116.924 120.028 -3.104 RESID 198 (C): C 176.465 176.465 175.970 0.495 RESID 198 (C): CA 63.169 63.169 60.240 2.929 RESID 198 (C): CB 27.167 27.167 27.693 -0.526 RESID 198 (C): H 8.464 8.464 9.118 -0.654 RESID 199 (K): N 122.133 122.133 120.628 1.505 RESID 199 (K): C 178.115 178.115 178.550 -0.435 RESID 199 (K): CA 60.964 60.964 60.165 0.799 RESID 199 (K): CB 31.361 31.361 32.166 -0.805 RESID 199 (K): H 9.412 9.412 8.452 0.960 RESID 200 (T): N 113.262 113.262 115.113 -1.851 RESID 200 (T): C 176.415 176.415 176.437 -0.022 RESID 200 (T): CA 66.219 66.219 66.355 -0.136 RESID 200 (T): CB 68.297 68.297 68.551 -0.254 RESID 200 (T): H 7.494 7.494 7.598 -0.104 RESID 201 (I): N 122.732 122.732 120.513 2.219 RESID 201 (I): C 178.415 178.415 178.519 -0.104 RESID 201 (I): CA 63.967 63.967 62.780 1.187 RESID 201 (I): CB 37.242 37.242 37.092 0.151 RESID 201 (I): H 6.728 6.728 7.139 -0.411 RESID 202 (L): N 119.251 119.251 120.745 -1.494 RESID 202 (L): C 180.658 180.658 179.167 1.491 RESID 202 (L): CA 57.064 57.064 57.877 -0.812 RESID 202 (L): CB 40.987 40.987 41.332 -0.345 RESID 202 (L): H 8.385 8.385 8.556 -0.171 RESID 203 (K): N 119.240 119.240 118.550 0.690 RESID 203 (K): C 178.347 178.347 177.101 1.246 RESID 203 (K): CA 58.297 58.297 57.946 0.351 RESID 203 (K): CB 30.704 30.704 32.546 -1.842 RESID 203 (K): H 8.395 8.395 8.462 -0.067 RESID 204 (A): N 120.584 120.584 121.064 -0.480 RESID 204 (A): C 178.811 178.811 177.588 1.223 RESID 204 (A): CA 52.939 52.939 51.770 1.169 RESID 204 (A): CB 17.462 17.462 19.315 -1.853 RESID 204 (A): H 7.115 7.115 7.421 -0.306 RESID 205 (L): N 118.684 118.684 120.000 -1.316 RESID 205 (L): C 178.468 178.468 177.811 0.657 RESID 205 (L): CA 55.890 55.890 54.059 1.831 RESID 205 (L): CB 41.404 41.404 42.729 -1.325 RESID 205 (L): H 7.352 7.352 7.187 0.165 RESID 206 (G): N 104.984 104.984 107.502 -2.518 RESID 206 (G): C 171.732 171.732 174.992 -3.260 RESID 206 (G): CA 43.912 43.912 44.136 -0.224 RESID 206 (G): H 7.381 7.381 8.450 -1.069 RESID 207 (P): C 178.227 178.227 177.614 0.613 RESID 207 (P): CA 63.017 63.017 63.938 -0.921 RESID 207 (P): CB 30.945 30.945 32.105 -1.160 RESID 208 (G): N 110.320 110.320 106.997 3.323 RESID 208 (G): C 174.622 174.622 173.581 1.041 RESID 208 (G): CA 44.911 44.911 44.450 0.460 RESID 208 (G): H 8.686 8.686 8.291 0.395 RESID 209 (A): N 123.707 123.707 125.895 -2.188 RESID 209 (A): C 177.737 177.737 177.687 0.050 RESID 209 (A): CA 52.003 52.003 52.286 -0.283 RESID 209 (A): CB 18.744 18.744 19.385 -0.641 RESID 209 (A): H 7.150 7.150 7.815 -0.665 RESID 210 (T): N 113.619 113.619 115.454 -1.835 RESID 210 (T): C 175.876 175.876 176.204 -0.328 RESID 210 (T): CA 60.024 60.024 60.591 -0.567 RESID 210 (T): CB 70.901 70.901 70.542 0.359 RESID 210 (T): H 8.527 8.527 8.109 0.418 RESID 211 (L): N 122.955 122.955 123.378 -0.423 RESID 211 (L): C 179.156 179.156 179.123 0.033 RESID 211 (L): CA 57.708 57.708 58.899 -1.191 RESID 211 (L): CB 40.105 40.105 41.509 -1.404 RESID 211 (L): H 8.744 8.744 8.741 0.003 RESID 212 (E): N 117.895 117.895 118.738 -0.843 RESID 212 (E): C 179.562 179.562 178.868 0.694 RESID 212 (E): CA 59.890 59.890 59.859 0.031 RESID 212 (E): CB 28.175 28.175 29.150 -0.975 RESID 212 (E): H 8.475 8.475 8.779 -0.304 RESID 213 (E): N 120.952 120.952 120.070 0.882 RESID 213 (E): C 180.145 180.145 178.824 1.321 RESID 213 (E): CA 58.972 58.972 59.233 -0.261 RESID 213 (E): CB 28.702 28.702 29.481 -0.779 RESID 213 (E): H 7.697 7.697 7.546 0.151 RESID 214 (M): N 120.336 120.336 118.992 1.344 RESID 214 (M): C 177.479 177.479 178.445 -0.966 RESID 214 (M): CA 59.799 59.799 59.709 0.090 RESID 214 (M): CB 32.189 32.189 32.626 -0.437 RESID 214 (M): H 8.425 8.425 8.411 0.014 RESID 215 (M): N 117.288 117.288 119.243 -1.955 RESID 215 (M): C 179.727 179.727 178.129 1.598 RESID 215 (M): CA 58.940 58.940 58.917 0.023 RESID 215 (M): CB 31.779 31.779 32.125 -0.346 RESID 215 (M): H 8.724 8.724 8.426 0.298 RESID 216 (T): N 117.071 117.071 115.816 1.255 RESID 216 (T): C 176.723 176.723 177.157 -0.434 RESID 216 (T): CA 66.075 66.075 66.444 -0.369 RESID 216 (T): CB 68.086 68.086 68.464 -0.378 RESID 216 (T): H 8.249 8.249 7.981 0.268 RESID 217 (A): N 123.326 123.326 124.461 -1.135 RESID 217 (A): C 179.598 179.598 178.630 0.968 RESID 217 (A): CA 54.428 54.428 54.530 -0.102 RESID 217 (A): CB 18.026 18.026 18.419 -0.393 RESID 217 (A): H 7.888 7.888 8.151 -0.263 RESID 218 (C): N 111.345 111.345 116.476 -5.131 RESID 218 (C): C 175.569 175.569 174.087 1.482 RESID 218 (C): CA 59.945 59.945 58.085 1.860 RESID 218 (C): CB 27.627 27.627 26.975 0.652 RESID 218 (C): H 7.323 7.323 7.689 -0.366 RESID 219 (Q): N 122.489 122.489 121.471 1.018 RESID 219 (Q): C 176.515 176.515 176.392 0.123 RESID 219 (Q): CA 57.867 57.867 57.340 0.527 RESID 219 (Q): CB 27.685 27.685 28.922 -1.237 RESID 219 (Q): H 7.449 7.449 7.409 0.040 RESID 220 (G): N 109.961 109.961 113.823 -3.862 RESID 220 (G): C 174.537 174.537 174.041 0.496 RESID 220 (G): CA 44.908 44.908 45.425 -0.517 RESID 220 (G): H 8.537 8.537 8.689 -0.152 N HA C CA CB H RESID 3 (V): -0.176 ----- -1.021 -1.385 -2.350 -0.150 RESID 4 (Q): 0.984 ----- 1.110 0.224 -0.056 -0.146 RESID 5 (N): 2.898 ----- -0.471 -2.628 -1.628 0.069 RESID 6 (L): -4.905 ----- 0.403 0.197 -0.235 -0.507 RESID 7 (Q): -1.243 ----- -0.266 -0.013 -1.161 -0.457 RESID 8 (G): 0.661 ----- 0.152 -0.178 ----- 0.313 RESID 9 (Q): 0.920 ----- -0.860 -1.340 -0.391 -0.163 RESID 10 (M): -0.887 ----- 0.005 -0.082 -0.579 -0.033 RESID 11 (V): 2.523 ----- -0.324 0.215 -0.109 0.018 RESID 12 (H): 3.434 ----- ----- 3.108 1.432 0.949 RESID 13 (Q): 1.746 ----- -0.985 -0.884 1.171 -0.263 RESID 14 (A): -0.646 ----- 0.259 -0.431 -1.572 -0.121 RESID 15 (I): -0.554 ----- -2.177 0.545 0.344 -0.280 RESID 16 (S): 1.266 ----- 0.025 -1.024 -1.151 -0.067 RESID 17 (P): ----- ----- 1.023 -0.140 -0.603 ----- RESID 18 (R): -0.232 ----- 1.420 -1.000 -0.122 0.224 RESID 19 (T): 1.600 ----- -0.675 -0.950 -0.577 0.313 RESID 20 (L): -1.011 ----- 0.303 -1.014 -1.631 -0.519 RESID 21 (N): -1.415 ----- 0.030 -0.583 -0.490 0.137 RESID 22 (A): -0.923 ----- ----- -0.537 -0.656 -0.322 RESID 23 (W): ----- ----- -2.126 -2.037 ----- ----- RESID 24 (V): 4.012 ----- 0.723 0.727 -0.585 0.091 RESID 25 (K): -3.337 ----- 0.080 -1.146 -1.755 0.166 RESID 26 (V): ----- ----- -0.411 -1.170 ----- ----- RESID 27 (V): 1.664 ----- 1.234 -0.598 ----- -0.111 RESID 28 (E): 1.003 ----- -0.791 -0.581 -0.453 0.546 RESID 29 (E): -1.992 ----- -0.355 -0.011 -0.489 -0.035 RESID 30 (K): -3.720 ----- 1.020 0.778 1.373 0.020 RESID 31 (A): 0.235 ----- -2.766 -1.822 -1.969 0.477 RESID 32 (F): -3.268 ----- -0.059 1.682 -1.595 -1.049 RESID 33 (S): -3.985 ----- -1.092 -1.337 -0.235 -0.412 RESID 34 (P): ----- ----- 0.226 0.308 -0.970 ----- RESID 35 (E): -0.365 ----- -1.205 -0.874 0.297 -0.298 RESID 36 (V): -2.634 ----- -0.498 -1.115 -1.049 0.255 RESID 37 (I): -1.050 ----- 0.477 0.122 -1.466 -0.144 RESID 38 (P): ----- ----- 1.147 -1.036 -1.969 ----- RESID 39 (M): -0.802 ----- -0.902 -0.720 -1.012 -0.539 RESID 40 (F): 0.263 ----- 1.645 -0.102 -1.375 -0.094 RESID 41 (S): -0.328 ----- -0.847 0.618 ----- 0.185 RESID 42 (A): -2.981 ----- 0.193 -0.377 -1.235 0.130 RESID 43 (L): ----- ----- -1.883 -1.279 ----- ----- RESID 44 (S): -3.051 ----- 1.268 -0.622 0.159 -0.480 RESID 45 (E): 3.401 ----- 0.743 0.412 -0.928 -0.205 RESID 46 (G): 4.984 ----- 0.406 0.234 ----- 0.598 RESID 47 (A): -4.377 ----- 1.415 0.630 -0.224 -0.029 RESID 48 (T): -6.343 ----- 0.046 -0.673 0.519 0.647 RESID 49 (P): ----- ----- -1.495 0.476 -1.892 ----- RESID 50 (Q): -0.933 ----- 0.662 0.695 -0.188 0.465 RESID 51 (D): 0.038 ----- -0.653 0.007 0.148 0.277 RESID 52 (L): 0.683 ----- -0.156 -0.599 -2.440 -0.217 RESID 53 (N): 0.775 ----- 0.482 -0.652 -1.860 0.233 RESID 54 (T): 1.876 ----- 0.589 -0.013 -1.119 0.370 RESID 55 (M): 0.342 ----- 0.049 1.834 0.140 -0.095 RESID 56 (L): 1.160 ----- -0.577 0.311 -1.239 0.486 RESID 57 (N): -1.429 ----- -0.713 -1.173 -0.949 -0.233 RESID 58 (T): -3.181 ----- -0.697 -1.415 -0.255 -0.273 RESID 59 (V): 3.820 ----- -0.270 2.865 -0.276 -0.266 RESID 60 (G): 2.188 ----- -0.747 -2.277 ----- 0.731 RESID 61 (G): 1.103 ----- -1.391 -0.977 ----- -0.040 RESID 62 (H): -2.881 ----- ----- -0.308 0.524 0.641 RESID 63 (Q): -4.107 ----- 1.116 0.405 -1.377 0.370 RESID 64 (A): 0.065 ----- 1.615 0.024 -1.308 0.227 RESID 65 (A): 1.558 ----- 0.232 -0.523 -0.966 -0.059 RESID 66 (M): -2.907 ----- 1.067 -2.920 -2.955 -0.221 RESID 67 (Q): 2.103 ----- -0.256 -0.563 -1.735 -0.045 RESID 68 (M): 1.089 ----- 0.708 1.070 -0.227 -0.170 RESID 69 (L): 3.247 ----- -0.552 0.424 -0.445 -0.203 RESID 70 (K): -0.746 ----- 0.086 -1.023 -1.550 -0.113 RESID 71 (E): 1.084 ----- -0.037 -0.622 -0.939 0.160 RESID 72 (T): 0.309 ----- -0.730 -0.150 -0.469 0.059 RESID 73 (I): 0.197 ----- -0.834 -0.233 -0.910 -0.384 RESID 74 (N): -1.167 ----- 1.379 -1.021 -1.373 -0.443 RESID 75 (E): 1.688 ----- 0.902 -0.185 -0.921 0.034 RESID 76 (E): 1.623 ----- 1.026 -0.810 -2.767 -0.014 RESID 77 (A): 3.188 ----- -0.676 -0.547 -1.440 0.237 RESID 78 (A): -0.590 ----- 1.677 -0.697 -1.495 -0.219 RESID 79 (E): 2.829 ----- -0.161 -0.712 -1.228 0.020 RESID 80 (W): -0.938 ----- 1.126 0.574 -0.747 -0.452 RESID 81 (D): 0.130 ----- 0.660 0.208 -1.469 -0.008 RESID 82 (R): 2.017 ----- -0.120 0.086 -0.625 0.412 RESID 83 (L): -1.374 ----- -0.808 -1.777 -0.743 -0.289 RESID 84 (H): 3.172 ----- ----- 0.069 -2.114 -0.388 RESID 85 (P): ----- ----- 0.156 -0.155 -1.442 ----- RESID 86 (V): -1.576 ----- -0.031 -1.517 -0.479 -0.344 RESID 87 (H): 0.554 ----- ----- 0.309 -1.891 0.105 RESID 88 (A): -0.958 ----- -0.552 -0.457 -0.310 -0.090 RESID 89 (G): 1.645 ----- -1.527 -0.160 ----- 0.858 RESID 90 (P): ----- ----- 0.695 -0.539 -1.321 ----- RESID 91 (I): 5.136 ----- 0.087 -0.405 -1.038 0.258 RESID 92 (A): 0.933 ----- -2.241 -0.552 -1.240 -0.214 RESID 93 (P): ----- ----- 1.109 -1.008 -1.263 ----- RESID 94 (G): 8.553 ----- 0.498 0.079 ----- 0.508 RESID 95 (Q): 1.138 ----- 0.045 -0.285 -2.006 -0.090 RESID 96 (M): 2.001 ----- 0.114 0.847 -0.425 0.113 RESID 97 (R): -0.727 ----- -1.325 -1.548 -2.216 0.053 RESID 98 (E): -1.726 ----- -0.576 -0.961 -0.952 -0.038 RESID 99 (P): ----- ----- 1.016 0.171 ----- ----- RESID 100 (R): 2.110 ----- 0.073 -2.284 -2.092 1.273 RESID 101 (G): 7.795 ----- -0.112 0.692 ----- 2.429 RESID 102 (S): -0.920 ----- 0.879 -0.938 -1.182 0.726 RESID 103 (D): 0.063 ----- 2.047 -0.427 0.208 -0.118 RESID 104 (I): 7.364 ----- -3.668 1.351 -1.755 -0.079 RESID 105 (A): -5.599 ----- -0.287 -1.404 -1.515 -0.601 RESID 106 (G): -4.181 ----- -1.657 -0.890 ----- -0.416 RESID 107 (T): -2.086 ----- 1.383 -1.570 -0.727 0.306 RESID 108 (T): -9.058 ----- -0.010 -1.796 -0.862 -0.577 RESID 109 (S): -4.327 ----- 0.857 -3.228 0.169 -0.729 RESID 110 (T): -2.284 ----- 0.405 -2.042 0.478 0.472 RESID 111 (L): -2.319 ----- -0.122 -0.691 -1.362 0.124 RESID 112 (Q): -2.217 ----- 1.384 -0.002 -0.229 -0.595 RESID 113 (E): 2.362 ----- -1.371 -0.892 -0.330 -0.960 RESID 114 (Q): -1.451 ----- -0.546 0.165 -1.959 -0.269 RESID 115 (I): -1.629 ----- 1.350 0.101 -0.339 -0.112 RESID 116 (G): 2.809 ----- 0.488 -0.097 ----- -0.053 RESID 117 (W): 0.723 ----- 0.706 2.765 -2.625 0.379 RESID 118 (M): -0.965 ----- 0.065 1.304 1.088 0.099 RESID 119 (T): -2.698 ----- -1.142 -0.628 0.002 0.025 RESID 120 (H): 0.267 ----- ----- -0.214 -3.029 -0.622 RESID 121 (N): 0.259 ----- -0.778 -1.264 0.879 -0.055 RESID 123 (P): ----- ----- 1.224 0.356 -0.451 ----- RESID 124 (I): 0.476 ----- 1.541 0.583 -1.248 -0.418 RESID 125 (P): ----- ----- -0.636 0.349 -1.980 ----- RESID 126 (V): -3.007 ----- -0.546 -0.464 -1.066 0.804 RESID 127 (G): -1.831 ----- -0.731 -0.525 ----- -0.043 RESID 128 (E): -0.228 ----- 0.914 -1.319 -1.093 -0.044 RESID 129 (I): 1.806 ----- -1.374 1.153 0.616 -0.008 RESID 130 (Y): -3.025 ----- 1.215 -4.154 -1.781 -0.565 RESID 131 (K): -2.680 ----- -0.876 0.251 -1.079 0.107 RESID 132 (R): -1.664 ----- 0.830 -0.502 -1.851 -0.434 RESID 133 (W): 3.772 ----- -0.551 -0.568 0.012 0.235 RESID 134 (I): -0.745 ----- -0.042 -0.768 -0.538 0.495 RESID 135 (I): 1.558 ----- 0.496 0.121 -1.075 0.647 RESID 136 (L): 2.751 ----- 1.191 0.428 -0.942 -0.054 RESID 137 (G): 1.165 ----- -0.521 0.006 ----- 0.138 RESID 138 (L): 0.729 ----- -0.073 -0.353 -0.648 1.008 RESID 139 (N): 0.212 ----- 0.342 -0.573 0.423 0.249 RESID 140 (K): -1.523 ----- 0.137 0.172 -0.811 -0.104 RESID 141 (I): 0.814 ----- 0.501 -0.553 -0.818 -0.028 RESID 142 (V): 1.679 ----- 1.788 -0.309 -1.073 0.249 RESID 143 (R): 0.114 ----- -0.323 0.170 -1.048 -0.476 RESID 144 (M): 0.095 ----- ----- -0.679 -1.752 0.009 RESID 150 (I): ----- ----- 0.515 -6.476 ----- ----- RESID 151 (L): -2.002 ----- 1.695 0.233 -2.035 0.077 RESID 152 (D): 0.031 ----- ----- 1.169 -3.542 -0.291 RESID 154 (R): ----- ----- 0.493 -0.784 -1.506 ----- RESID 155 (Q): 1.382 ----- 1.851 -0.557 -3.115 -0.088 RESID 156 (G): 4.316 ----- -1.531 1.591 ----- 1.275 RESID 157 (P): ----- ----- 0.042 0.565 ----- ----- RESID 158 (K): 1.228 ----- -0.184 -1.390 -1.523 0.512 RESID 159 (E): 2.766 ----- -0.272 -0.996 1.250 -0.605 RESID 160 (P): ----- ----- 0.311 -0.211 -0.625 ----- RESID 161 (F): 3.355 ----- -0.113 0.300 -1.271 0.219 RESID 162 (R): -1.558 ----- -0.743 0.155 -0.277 0.651 RESID 163 (D): -0.491 ----- 0.647 0.097 -1.352 -0.855 RESID 164 (Y): 3.151 ----- -1.136 -1.998 -0.938 -0.143 RESID 165 (V): 1.588 ----- -0.231 -0.799 0.098 0.297 RESID 166 (D): -1.213 ----- 0.451 -0.070 -0.302 -0.297 RESID 167 (R): -0.585 ----- 0.738 0.916 -0.352 -0.114 RESID 168 (F): 4.055 ----- ----- -0.249 ----- 0.465 RESID 193 (N): ----- ----- 1.172 -0.337 -2.570 ----- RESID 194 (A): 2.662 ----- -1.258 -0.758 -1.769 -0.229 RESID 195 (N): 0.020 ----- -2.336 -0.870 -2.331 0.889 RESID 196 (P): ----- ----- 0.831 0.083 -0.575 ----- RESID 197 (D): -1.084 ----- 0.711 0.350 0.067 -0.984 RESID 198 (C): -3.104 ----- 0.495 2.929 -0.526 -0.654 RESID 199 (K): 1.505 ----- -0.435 0.799 -0.805 0.960 RESID 200 (T): -1.851 ----- -0.022 -0.136 -0.254 -0.104 RESID 201 (I): 2.219 ----- -0.104 1.187 0.151 -0.411 RESID 202 (L): -1.494 ----- 1.491 -0.812 -0.345 -0.171 RESID 203 (K): 0.690 ----- 1.246 0.351 -1.842 -0.067 RESID 204 (A): -0.480 ----- 1.223 1.169 -1.853 -0.306 RESID 205 (L): -1.316 ----- 0.657 1.831 -1.325 0.165 RESID 206 (G): -2.518 ----- -3.260 -0.224 ----- -1.069 RESID 207 (P): ----- ----- 0.613 -0.921 -1.160 ----- RESID 208 (G): 3.323 ----- 1.041 0.460 ----- 0.395 RESID 209 (A): -2.188 ----- 0.050 -0.283 -0.641 -0.665 RESID 210 (T): -1.835 ----- -0.328 -0.567 0.359 0.418 RESID 211 (L): -0.423 ----- 0.033 -1.191 -1.404 0.003 RESID 212 (E): -0.843 ----- 0.694 0.031 -0.975 -0.304 RESID 213 (E): 0.882 ----- 1.321 -0.261 -0.779 0.151 RESID 214 (M): 1.344 ----- -0.966 0.090 -0.437 0.014 RESID 215 (M): -1.955 ----- 1.598 0.023 -0.346 0.298 RESID 216 (T): 1.255 ----- -0.434 -0.369 -0.378 0.268 RESID 217 (A): -1.135 ----- 0.968 -0.102 -0.393 -0.263 RESID 218 (C): -5.131 ----- 1.482 1.860 0.652 -0.366 RESID 219 (Q): 1.018 ----- 0.123 0.527 -1.237 0.040 RESID 220 (G): -3.862 ----- 0.496 -0.517 ----- -0.152 DATA CS_STAT_INFO N RMS: 2.573 ppm Count: 168 Average Difference: -0.019 +/- 2.581 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.008 ppm Count: 179 Average Difference: -0.056 +/- 1.010 ppm DATA CS_STAT_INFO CA RMS: 1.152 ppm Count: 188 Average Difference: 0.305 +/- 1.114 ppm DATA CS_STAT_INFO CB RMS: 1.314 ppm Count: 164 Average Difference: 0.920 +/- 0.940 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 168 Average Difference: -0.015 +/- 0.464 ppm ############################################################################ For conformer 56: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 116.907 4.890 RESID 2 (I): C 175.076 175.076 174.620 0.456 RESID 2 (I): CA 60.065 60.065 59.654 0.411 RESID 2 (I): CB 36.922 36.922 41.114 -4.192 RESID 2 (I): H 8.833 8.833 7.917 0.916 RESID 3 (V): N 123.386 123.386 123.658 -0.272 RESID 3 (V): C 173.600 173.600 173.935 -0.335 RESID 3 (V): CA 58.889 58.889 60.413 -1.524 RESID 3 (V): CB 34.329 34.329 36.448 -2.119 RESID 3 (V): H 8.866 8.866 9.028 -0.162 RESID 4 (Q): N 122.509 122.509 121.212 1.297 RESID 4 (Q): C 176.878 176.878 175.573 1.305 RESID 4 (Q): CA 54.598 54.598 54.170 0.428 RESID 4 (Q): CB 29.830 29.830 29.965 -0.135 RESID 4 (Q): H 8.295 8.295 8.458 -0.163 RESID 5 (N): N 124.919 124.919 121.592 3.327 RESID 5 (N): C 177.265 177.265 176.923 0.342 RESID 5 (N): CA 50.735 50.735 52.901 -2.166 RESID 5 (N): CB 38.044 38.044 39.062 -1.018 RESID 5 (N): H 8.826 8.826 8.932 -0.106 RESID 6 (L): N 119.054 119.054 122.579 -3.525 RESID 6 (L): C 178.117 178.117 177.633 0.484 RESID 6 (L): CA 57.091 57.091 57.278 -0.187 RESID 6 (L): CB 40.486 40.486 40.703 -0.217 RESID 6 (L): H 8.122 8.122 8.691 -0.569 RESID 7 (Q): N 116.418 116.418 116.868 -0.450 RESID 7 (Q): C 176.219 176.219 176.432 -0.213 RESID 7 (Q): CA 55.744 55.744 55.477 0.267 RESID 7 (Q): CB 27.704 27.704 28.409 -0.705 RESID 7 (Q): H 7.508 7.508 8.048 -0.540 RESID 8 (G): N 108.195 108.195 106.024 2.171 RESID 8 (G): C 174.173 174.173 174.049 0.124 RESID 8 (G): CA 44.989 44.989 45.118 -0.129 RESID 8 (G): H 8.030 8.030 7.582 0.448 RESID 9 (Q): N 120.479 120.479 119.262 1.217 RESID 9 (Q): C 175.131 175.131 175.532 -0.401 RESID 9 (Q): CA 53.889 53.889 55.114 -1.225 RESID 9 (Q): CB 28.735 28.735 29.260 -0.525 RESID 9 (Q): H 7.856 7.856 8.013 -0.157 RESID 10 (M): N 121.290 121.290 122.712 -1.422 RESID 10 (M): C 175.928 175.928 176.187 -0.259 RESID 10 (M): CA 53.759 53.759 54.707 -0.948 RESID 10 (M): CB 30.347 30.347 31.386 -1.039 RESID 10 (M): H 8.403 8.403 8.628 -0.225 RESID 11 (V): N 120.364 120.364 121.285 -0.921 RESID 11 (V): C 174.208 174.208 174.268 -0.060 RESID 11 (V): CA 59.235 59.235 59.748 -0.513 RESID 11 (V): CB 34.606 34.606 35.371 -0.765 RESID 11 (V): H 9.036 9.036 8.843 0.193 RESID 12 (H): N 121.877 121.877 122.857 -0.980 RESID 12 (H): CA 56.827 56.827 56.257 0.570 RESID 12 (H): CB 31.713 31.713 30.531 1.182 RESID 12 (H): H 8.642 8.642 8.662 -0.020 RESID 13 (Q): N 126.102 126.102 126.403 -0.301 RESID 13 (Q): C 173.703 173.703 174.382 -0.679 RESID 13 (Q): CA 53.626 53.626 54.036 -0.410 RESID 13 (Q): CB 31.524 31.524 30.849 0.675 RESID 13 (Q): H 7.905 7.905 7.912 -0.007 RESID 14 (A): N 125.798 125.798 127.217 -1.419 RESID 14 (A): C 178.115 178.115 177.783 0.332 RESID 14 (A): CA 51.739 51.739 52.371 -0.632 RESID 14 (A): CB 18.009 18.009 19.691 -1.682 RESID 14 (A): H 8.248 8.248 8.446 -0.198 RESID 15 (I): N 121.853 121.853 122.739 -0.886 RESID 15 (I): C 174.670 174.670 175.990 -1.320 RESID 15 (I): CA 61.604 61.604 61.544 0.060 RESID 15 (I): CB 37.613 37.613 39.179 -1.566 RESID 15 (I): H 8.207 8.207 8.255 -0.048 RESID 16 (S): N 123.681 123.681 123.949 -0.268 RESID 16 (S): C 174.298 174.298 174.114 0.184 RESID 16 (S): CA 55.823 55.823 56.558 -0.735 RESID 16 (S): CB 63.057 63.057 62.938 0.119 RESID 16 (S): H 8.391 8.391 8.427 -0.036 RESID 17 (P): C 178.827 178.827 178.331 0.496 RESID 17 (P): CA 65.038 65.038 65.298 -0.260 RESID 17 (P): CB 31.142 31.142 31.828 -0.686 RESID 18 (R): N 116.467 116.467 116.836 -0.369 RESID 18 (R): C 179.351 179.351 178.808 0.543 RESID 18 (R): CA 58.853 58.853 58.891 -0.038 RESID 18 (R): CB 28.926 28.926 29.578 -0.652 RESID 18 (R): H 7.914 7.914 8.615 -0.701 RESID 19 (T): N 119.838 119.838 118.451 1.387 RESID 19 (T): C 175.796 175.796 176.687 -0.891 RESID 19 (T): CA 65.919 65.919 66.832 -0.913 RESID 19 (T): CB 67.762 67.762 68.609 -0.847 RESID 19 (T): H 7.620 7.620 7.776 -0.156 RESID 20 (L): N 121.383 121.383 122.525 -1.142 RESID 20 (L): C 178.591 178.591 179.345 -0.754 RESID 20 (L): CA 57.802 57.802 58.275 -0.473 RESID 20 (L): CB 40.426 40.426 41.717 -1.290 RESID 20 (L): H 7.963 7.963 8.630 -0.667 RESID 21 (N): N 116.284 116.284 117.587 -1.303 RESID 21 (N): C 177.526 177.526 177.507 0.019 RESID 21 (N): CA 55.679 55.679 56.133 -0.454 RESID 21 (N): CB 37.657 37.657 38.301 -0.644 RESID 21 (N): H 8.518 8.518 8.289 0.229 RESID 22 (A): N 122.464 122.464 123.451 -0.987 RESID 22 (A): CA 54.486 54.486 55.202 -0.716 RESID 22 (A): CB 17.409 17.409 18.126 -0.717 RESID 22 (A): H 7.686 7.686 7.956 -0.270 RESID 23 (W): C 175.906 175.906 178.133 -2.227 RESID 23 (W): CA 58.118 58.118 60.118 -2.000 RESID 24 (V): N 118.364 118.364 119.510 -1.146 RESID 24 (V): C 178.306 178.306 177.537 0.769 RESID 24 (V): CA 66.121 66.121 65.741 0.380 RESID 24 (V): CB 30.675 30.675 31.544 -0.869 RESID 24 (V): H 8.211 8.211 8.202 0.009 RESID 25 (K): N 118.058 118.058 120.815 -2.757 RESID 25 (K): C 178.704 178.704 178.577 0.127 RESID 25 (K): CA 58.386 58.386 59.630 -1.244 RESID 25 (K): CB 30.792 30.792 32.278 -1.486 RESID 25 (K): H 7.664 7.664 7.560 0.104 RESID 26 (V): C 177.469 177.469 178.019 -0.550 RESID 26 (V): CA 65.601 65.601 66.950 -1.349 RESID 27 (V): N 120.450 120.450 118.991 1.459 RESID 27 (V): C 179.017 179.017 177.475 1.542 RESID 27 (V): CA 65.332 65.332 66.410 -1.078 RESID 27 (V): H 7.267 7.267 7.324 -0.057 RESID 28 (E): N 120.013 120.013 118.858 1.155 RESID 28 (E): C 178.548 178.548 179.048 -0.500 RESID 28 (E): CA 58.829 58.829 59.357 -0.528 RESID 28 (E): CB 28.996 28.996 29.465 -0.469 RESID 28 (E): H 8.152 8.152 7.536 0.616 RESID 29 (E): N 116.341 116.341 118.395 -2.054 RESID 29 (E): C 178.425 178.425 178.693 -0.268 RESID 29 (E): CA 58.074 58.074 58.037 0.037 RESID 29 (E): CB 29.963 29.963 30.470 -0.507 RESID 29 (E): H 8.016 8.016 8.044 -0.028 RESID 30 (K): N 115.917 115.917 119.469 -3.552 RESID 30 (K): C 176.723 176.723 175.692 1.031 RESID 30 (K): CA 54.979 54.979 54.057 0.922 RESID 30 (K): CB 31.428 31.428 29.909 1.520 RESID 30 (K): H 8.305 8.305 8.274 0.031 RESID 31 (A): N 123.568 123.568 123.310 0.258 RESID 31 (A): C 174.002 174.002 176.618 -2.616 RESID 31 (A): CA 52.659 52.659 54.485 -1.826 RESID 31 (A): CB 16.561 16.561 18.552 -1.991 RESID 31 (A): H 7.776 7.776 7.286 0.490 RESID 32 (F): N 113.734 113.734 117.172 -3.438 RESID 32 (F): C 174.655 174.655 174.778 -0.123 RESID 32 (F): CA 57.609 57.609 55.887 1.722 RESID 32 (F): CB 36.684 36.684 38.286 -1.602 RESID 32 (F): H 7.165 7.165 8.177 -1.012 RESID 33 (S): N 114.771 114.771 118.280 -3.509 RESID 33 (S): C 173.330 173.330 174.406 -1.076 RESID 33 (S): CA 56.575 56.575 57.695 -1.120 RESID 33 (S): CB 62.710 62.710 63.288 -0.578 RESID 33 (S): H 7.103 7.103 7.603 -0.500 RESID 34 (P): C 178.587 178.587 178.255 0.332 RESID 34 (P): CA 65.758 65.758 65.276 0.482 RESID 34 (P): CB 30.853 30.853 31.739 -0.886 RESID 35 (E): N 116.146 116.146 116.360 -0.214 RESID 35 (E): C 177.344 177.344 177.943 -0.599 RESID 35 (E): CA 58.325 58.325 59.143 -0.818 RESID 35 (E): CB 28.896 28.896 28.861 0.035 RESID 35 (E): H 8.524 8.524 8.309 0.215 RESID 36 (V): N 117.234 117.234 119.821 -2.587 RESID 36 (V): C 176.812 176.812 177.106 -0.294 RESID 36 (V): CA 64.662 64.662 65.854 -1.192 RESID 36 (V): CB 30.815 30.815 31.907 -1.092 RESID 36 (V): H 8.182 8.182 7.921 0.261 RESID 37 (I): N 119.576 119.576 120.634 -1.058 RESID 37 (I): C 175.364 175.364 174.896 0.468 RESID 37 (I): CA 67.294 67.294 67.175 0.119 RESID 37 (I): CB 34.073 34.073 35.540 -1.467 RESID 37 (I): H 7.438 7.438 7.581 -0.143 RESID 38 (P): C 180.208 180.208 178.858 1.350 RESID 38 (P): CA 64.949 64.949 66.028 -1.079 RESID 38 (P): CB 29.647 29.647 31.404 -1.756 RESID 39 (M): N 116.366 116.366 117.192 -0.826 RESID 39 (M): C 177.328 177.328 178.418 -1.090 RESID 39 (M): CA 57.774 57.774 57.671 0.103 RESID 39 (M): CB 31.107 31.107 31.818 -0.711 RESID 39 (M): H 7.018 7.018 7.609 -0.591 RESID 40 (F): N 120.980 120.980 121.070 -0.090 RESID 40 (F): C 178.739 178.739 177.450 1.289 RESID 40 (F): CA 61.458 61.458 61.505 -0.047 RESID 40 (F): CB 37.615 37.615 38.917 -1.302 RESID 40 (F): H 8.748 8.748 8.945 -0.197 RESID 41 (S): N 114.837 114.837 114.894 -0.057 RESID 41 (S): C 175.784 175.784 176.763 -0.979 RESID 41 (S): CA 61.979 61.979 61.237 0.742 RESID 41 (S): H 8.327 8.327 8.039 0.288 RESID 42 (A): N 122.409 122.409 124.602 -2.193 RESID 42 (A): C 180.423 180.423 180.217 0.206 RESID 42 (A): CA 54.191 54.191 54.762 -0.571 RESID 42 (A): CB 17.418 17.418 18.553 -1.135 RESID 42 (A): H 7.703 7.703 7.589 0.114 RESID 43 (L): C 176.663 176.663 178.382 -1.719 RESID 43 (L): CA 55.701 55.701 57.046 -1.345 RESID 44 (S): N 109.630 109.630 112.477 -2.847 RESID 44 (S): C 174.789 174.789 173.422 1.367 RESID 44 (S): CA 57.060 57.060 58.096 -1.036 RESID 44 (S): CB 62.801 62.801 62.839 -0.038 RESID 44 (S): H 7.083 7.083 7.507 -0.424 RESID 45 (E): N 125.573 125.573 122.234 3.339 RESID 45 (E): C 178.209 178.209 176.994 1.215 RESID 45 (E): CA 57.828 57.828 57.776 0.052 RESID 45 (E): CB 28.286 28.286 29.605 -1.319 RESID 45 (E): H 7.005 7.005 6.957 0.048 RESID 46 (G): N 115.883 115.883 111.646 4.237 RESID 46 (G): C 174.335 174.335 174.017 0.318 RESID 46 (G): CA 45.438 45.438 45.050 0.388 RESID 46 (G): H 9.218 9.218 8.367 0.851 RESID 47 (A): N 120.289 120.289 124.763 -4.474 RESID 47 (A): C 178.457 178.457 177.197 1.260 RESID 47 (A): CA 52.699 52.699 52.186 0.513 RESID 47 (A): CB 19.300 19.300 19.384 -0.084 RESID 47 (A): H 7.425 7.425 7.507 -0.082 RESID 48 (T): N 109.456 109.456 116.409 -6.953 RESID 48 (T): C 174.625 174.625 174.589 0.036 RESID 48 (T): CA 59.497 59.497 60.448 -0.951 RESID 48 (T): CB 68.913 68.913 68.404 0.509 RESID 48 (T): H 8.714 8.714 8.288 0.426 RESID 49 (P): C 176.943 176.943 178.420 -1.477 RESID 49 (P): CA 66.751 66.751 66.354 0.397 RESID 49 (P): CB 29.736 29.736 31.661 -1.925 RESID 50 (Q): N 116.430 116.430 117.570 -1.140 RESID 50 (Q): C 178.919 178.919 177.730 1.189 RESID 50 (Q): CA 59.693 59.693 58.981 0.712 RESID 50 (Q): CB 28.084 28.084 27.862 0.222 RESID 50 (Q): H 8.343 8.343 8.399 -0.056 RESID 51 (D): N 120.777 120.777 120.656 0.121 RESID 51 (D): C 178.224 178.224 179.056 -0.832 RESID 51 (D): CA 57.243 57.243 57.565 -0.322 RESID 51 (D): CB 40.659 40.659 40.635 0.024 RESID 51 (D): H 7.911 7.911 7.726 0.185 RESID 52 (L): N 120.348 120.348 119.969 0.379 RESID 52 (L): C 178.982 178.982 178.787 0.195 RESID 52 (L): CA 57.719 57.719 58.212 -0.493 RESID 52 (L): CB 39.370 39.370 41.908 -2.538 RESID 52 (L): H 8.047 8.047 8.364 -0.317 RESID 53 (N): N 118.184 118.184 117.275 0.909 RESID 53 (N): C 178.149 178.149 177.397 0.752 RESID 53 (N): CA 56.040 56.040 56.604 -0.564 RESID 53 (N): CB 36.716 36.716 38.865 -2.149 RESID 53 (N): H 8.598 8.598 8.398 0.200 RESID 54 (T): N 120.221 120.221 118.054 2.167 RESID 54 (T): C 177.093 177.093 176.896 0.197 RESID 54 (T): CA 66.747 66.747 66.749 -0.002 RESID 54 (T): CB 67.605 67.605 68.605 -1.000 RESID 54 (T): H 8.376 8.376 8.076 0.300 RESID 55 (M): N 120.351 120.351 119.885 0.466 RESID 55 (M): C 179.471 179.471 178.912 0.559 RESID 55 (M): CA 59.922 59.922 57.689 2.233 RESID 55 (M): CB 32.091 32.091 31.779 0.312 RESID 55 (M): H 7.899 7.899 7.960 -0.061 RESID 56 (L): N 121.056 121.056 119.765 1.291 RESID 56 (L): C 178.977 178.977 179.532 -0.555 RESID 56 (L): CA 57.792 57.792 57.410 0.382 RESID 56 (L): CB 40.223 40.223 41.408 -1.185 RESID 56 (L): H 8.531 8.531 8.057 0.474 RESID 57 (N): N 116.462 116.462 118.357 -1.895 RESID 57 (N): C 177.102 177.102 177.974 -0.872 RESID 57 (N): CA 54.773 54.773 56.215 -1.442 RESID 57 (N): CB 37.592 37.592 38.570 -0.978 RESID 57 (N): H 8.376 8.376 8.623 -0.247 RESID 58 (T): N 111.759 111.759 116.146 -4.387 RESID 58 (T): C 174.958 174.958 175.567 -0.609 RESID 58 (T): CA 63.640 63.640 65.964 -2.324 RESID 58 (T): CB 69.069 69.069 69.336 -0.267 RESID 58 (T): H 7.485 7.485 7.772 -0.287 RESID 59 (V): N 120.111 120.111 114.997 5.114 RESID 59 (V): C 175.994 175.994 176.328 -0.334 RESID 59 (V): CA 62.564 62.564 60.277 2.287 RESID 59 (V): CB 30.523 30.523 31.663 -1.139 RESID 59 (V): H 7.304 7.304 7.537 -0.233 RESID 60 (G): N 113.268 113.268 110.661 2.607 RESID 60 (G): C 174.472 174.472 175.298 -0.826 RESID 60 (G): CA 44.892 44.892 47.239 -2.347 RESID 60 (G): H 8.192 8.192 7.539 0.653 RESID 61 (G): N 108.982 108.982 107.934 1.048 RESID 61 (G): C 173.931 173.931 175.336 -1.405 RESID 61 (G): CA 44.891 44.891 45.860 -0.969 RESID 61 (G): H 8.208 8.208 8.269 -0.061 RESID 62 (H): N 119.366 119.366 122.322 -2.956 RESID 62 (H): CA 55.375 55.375 55.895 -0.520 RESID 62 (H): CB 28.338 28.338 27.988 0.350 RESID 62 (H): H 8.250 8.250 7.670 0.580 RESID 63 (Q): N 120.109 120.109 124.240 -4.131 RESID 63 (Q): C 178.616 178.616 177.536 1.080 RESID 63 (Q): CA 60.120 60.120 59.686 0.434 RESID 63 (Q): CB 27.520 27.520 28.899 -1.379 RESID 63 (Q): H 8.314 8.314 7.930 0.384 RESID 64 (A): N 122.074 122.074 121.859 0.215 RESID 64 (A): C 180.645 180.645 178.843 1.802 RESID 64 (A): CA 54.781 54.781 54.836 -0.055 RESID 64 (A): CB 16.830 16.830 17.923 -1.093 RESID 64 (A): H 8.641 8.641 8.486 0.155 RESID 65 (A): N 122.037 122.037 120.381 1.656 RESID 65 (A): C 179.165 179.165 178.920 0.245 RESID 65 (A): CA 54.300 54.300 54.846 -0.546 RESID 65 (A): CB 17.403 17.403 18.396 -0.993 RESID 65 (A): H 7.947 7.947 8.022 -0.075 RESID 66 (M): N 115.905 115.905 118.806 -2.901 RESID 66 (M): C 179.427 179.427 178.281 1.146 RESID 66 (M): CA 56.210 56.210 58.071 -1.861 RESID 66 (M): CB 29.680 29.680 31.943 -2.263 RESID 66 (M): H 8.328 8.328 8.520 -0.192 RESID 67 (Q): N 120.620 120.620 119.609 1.011 RESID 67 (Q): C 178.381 178.381 178.446 -0.065 RESID 67 (Q): CA 58.494 58.494 58.808 -0.314 RESID 67 (Q): CB 26.902 26.902 28.199 -1.297 RESID 67 (Q): H 8.177 8.177 8.183 -0.006 RESID 68 (M): N 119.708 119.708 119.027 0.681 RESID 68 (M): C 179.669 179.669 178.852 0.817 RESID 68 (M): CA 58.422 58.422 58.059 0.363 RESID 68 (M): CB 31.717 31.717 32.069 -0.353 RESID 68 (M): H 7.565 7.565 7.715 -0.150 RESID 69 (L): N 123.233 123.233 121.088 2.145 RESID 69 (L): C 178.454 178.454 178.288 0.166 RESID 69 (L): CA 58.509 58.509 58.634 -0.125 RESID 69 (L): CB 40.712 40.712 41.593 -0.881 RESID 69 (L): H 8.292 8.292 8.446 -0.154 RESID 70 (K): N 119.545 119.545 120.154 -0.609 RESID 70 (K): C 178.891 178.891 178.543 0.348 RESID 70 (K): CA 59.369 59.369 60.362 -0.993 RESID 70 (K): CB 30.800 30.800 32.191 -1.391 RESID 70 (K): H 8.309 8.309 8.318 -0.009 RESID 71 (E): N 119.052 119.052 118.328 0.724 RESID 71 (E): C 179.463 179.463 179.071 0.392 RESID 71 (E): CA 59.085 59.085 59.484 -0.400 RESID 71 (E): CB 28.395 28.395 29.414 -1.019 RESID 71 (E): H 8.167 8.167 7.872 0.295 RESID 72 (T): N 117.959 117.959 117.504 0.455 RESID 72 (T): C 175.916 175.916 176.636 -0.720 RESID 72 (T): CA 66.929 66.929 67.033 -0.104 RESID 72 (T): CB 68.245 68.245 68.777 -0.532 RESID 72 (T): H 7.798 7.798 7.742 0.056 RESID 73 (I): N 122.304 122.304 121.867 0.437 RESID 73 (I): C 176.862 176.862 177.563 -0.701 RESID 73 (I): CA 65.578 65.578 65.589 -0.011 RESID 73 (I): CB 37.005 37.005 37.922 -0.917 RESID 73 (I): H 8.264 8.264 8.510 -0.246 RESID 74 (N): N 116.969 116.969 117.663 -0.694 RESID 74 (N): C 178.642 178.642 177.314 1.328 RESID 74 (N): CA 55.608 55.608 56.504 -0.896 RESID 74 (N): CB 36.993 36.993 38.361 -1.368 RESID 74 (N): H 8.168 8.168 8.513 -0.345 RESID 75 (E): N 122.119 122.119 120.245 1.874 RESID 75 (E): C 179.549 179.549 178.720 0.829 RESID 75 (E): CA 58.922 58.922 59.582 -0.660 RESID 75 (E): CB 28.408 28.408 29.577 -1.169 RESID 75 (E): H 7.917 7.917 7.892 0.025 RESID 76 (E): N 120.864 120.864 119.026 1.838 RESID 76 (E): C 179.419 179.419 178.554 0.865 RESID 76 (E): CA 57.666 57.666 58.310 -0.645 RESID 76 (E): CB 26.090 26.090 28.324 -2.234 RESID 76 (E): H 8.093 8.093 8.087 0.006 RESID 77 (A): N 124.313 124.313 121.298 3.015 RESID 77 (A): C 178.886 178.886 179.585 -0.699 RESID 77 (A): CA 54.409 54.409 54.863 -0.454 RESID 77 (A): CB 16.646 16.646 17.978 -1.332 RESID 77 (A): H 8.252 8.252 7.930 0.322 RESID 78 (A): N 119.677 119.677 120.483 -0.806 RESID 78 (A): C 181.363 181.363 179.246 2.117 RESID 78 (A): CA 54.216 54.216 55.041 -0.825 RESID 78 (A): CB 16.780 16.780 18.205 -1.425 RESID 78 (A): H 7.448 7.448 7.692 -0.244 RESID 79 (E): N 121.439 121.439 119.710 1.729 RESID 79 (E): C 178.435 178.435 178.380 0.055 RESID 79 (E): CA 58.108 58.108 58.855 -0.747 RESID 79 (E): CB 28.086 28.086 29.763 -1.677 RESID 79 (E): H 7.703 7.703 7.591 0.112 RESID 80 (W): N 121.542 121.542 122.160 -0.618 RESID 80 (W): C 179.638 179.638 178.278 1.360 RESID 80 (W): CA 61.332 61.332 60.931 0.401 RESID 80 (W): CB 28.839 28.839 29.846 -1.007 RESID 80 (W): H 8.403 8.403 8.790 -0.387 RESID 81 (D): N 120.032 120.032 118.726 1.306 RESID 81 (D): C 178.560 178.560 178.210 0.350 RESID 81 (D): CA 57.136 57.136 56.887 0.249 RESID 81 (D): CB 38.998 38.998 40.571 -1.573 RESID 81 (D): H 8.160 8.160 8.205 -0.045 RESID 82 (R): N 121.010 121.010 119.364 1.646 RESID 82 (R): C 178.218 178.218 178.341 -0.123 RESID 82 (R): CA 58.773 58.773 57.870 0.903 RESID 82 (R): CB 29.634 29.634 29.841 -0.207 RESID 82 (R): H 7.773 7.773 7.390 0.383 RESID 83 (L): N 117.073 117.073 117.993 -0.920 RESID 83 (L): C 176.303 176.303 177.424 -1.121 RESID 83 (L): CA 54.728 54.728 56.008 -1.280 RESID 83 (L): CB 41.595 41.595 42.495 -0.900 RESID 83 (L): H 7.524 7.524 7.804 -0.280 RESID 84 (H): N 117.332 117.332 115.600 1.732 RESID 84 (H): CA 52.667 52.667 52.722 -0.055 RESID 84 (H): CB 26.492 26.492 29.318 -2.826 RESID 84 (H): H 7.605 7.605 7.838 -0.233 RESID 85 (P): C 177.121 177.121 176.764 0.357 RESID 85 (P): CA 62.693 62.693 62.721 -0.028 RESID 85 (P): CB 30.970 30.970 32.395 -1.425 RESID 86 (V): N 121.026 121.026 122.635 -1.609 RESID 86 (V): C 176.285 176.285 175.647 0.638 RESID 86 (V): CA 61.702 61.702 62.761 -1.059 RESID 86 (V): CB 31.980 31.980 32.471 -0.491 RESID 86 (V): H 8.128 8.128 8.360 -0.232 RESID 87 (H): N 125.331 125.331 127.653 -2.322 RESID 87 (H): CA 55.413 55.413 55.258 0.155 RESID 87 (H): CB 29.192 29.192 31.148 -1.956 RESID 87 (H): H 8.764 8.764 8.775 -0.011 RESID 88 (A): N 127.669 127.669 129.392 -1.723 RESID 88 (A): C 177.486 177.486 178.057 -0.571 RESID 88 (A): CA 51.838 51.838 52.380 -0.542 RESID 88 (A): CB 18.382 18.382 19.397 -1.015 RESID 88 (A): H 8.390 8.390 8.798 -0.408 RESID 89 (G): N 109.329 109.329 108.847 0.482 RESID 89 (G): C 171.236 171.236 172.715 -1.479 RESID 89 (G): CA 43.948 43.948 44.271 -0.323 RESID 89 (G): H 7.941 7.941 8.190 -0.249 RESID 90 (P): C 176.958 176.958 176.058 0.900 RESID 90 (P): CA 62.511 62.511 62.741 -0.230 RESID 90 (P): CB 31.228 31.228 32.405 -1.177 RESID 91 (I): N 122.182 122.182 116.435 5.747 RESID 91 (I): C 175.783 175.783 175.747 0.036 RESID 91 (I): CA 59.715 59.715 59.876 -0.161 RESID 91 (I): CB 37.690 37.690 38.987 -1.297 RESID 91 (I): H 8.241 8.241 7.970 0.271 RESID 92 (A): N 130.752 130.752 129.530 1.222 RESID 92 (A): C 175.049 175.049 177.370 -2.321 RESID 92 (A): CA 50.053 50.053 50.555 -0.502 RESID 92 (A): CB 17.025 17.025 18.288 -1.264 RESID 92 (A): H 8.263 8.263 8.305 -0.042 RESID 93 (P): C 178.175 178.175 177.216 0.959 RESID 93 (P): CA 63.531 63.531 64.535 -1.004 RESID 93 (P): CB 30.598 30.598 31.826 -1.228 RESID 94 (G): N 112.274 112.274 104.355 7.919 RESID 94 (G): C 174.269 174.269 173.680 0.589 RESID 94 (G): CA 44.950 44.950 44.877 0.073 RESID 94 (G): H 8.613 8.613 8.207 0.406 RESID 95 (Q): N 120.049 120.049 118.746 1.303 RESID 95 (Q): C 175.195 175.195 174.890 0.305 RESID 95 (Q): CA 54.181 54.181 54.728 -0.547 RESID 95 (Q): CB 28.964 28.964 31.192 -2.228 RESID 95 (Q): H 7.788 7.788 7.858 -0.070 RESID 96 (M): N 121.542 121.542 120.786 0.756 RESID 96 (M): C 176.075 176.075 175.330 0.745 RESID 96 (M): CA 54.302 54.302 53.337 0.966 RESID 96 (M): CB 33.487 33.487 34.895 -1.408 RESID 96 (M): H 8.414 8.414 8.319 0.095 RESID 97 (R): N 123.895 123.895 126.414 -2.519 RESID 97 (R): C 174.886 174.886 175.709 -0.823 RESID 97 (R): CA 54.851 54.851 56.576 -1.725 RESID 97 (R): CB 29.102 29.102 31.571 -2.469 RESID 97 (R): H 8.668 8.668 8.545 0.123 RESID 98 (E): N 123.454 123.454 125.069 -1.615 RESID 98 (E): C 174.698 174.698 174.823 -0.125 RESID 98 (E): CA 53.934 53.934 53.915 0.019 RESID 98 (E): CB 28.870 28.870 29.461 -0.591 RESID 98 (E): H 8.640 8.640 8.774 -0.134 RESID 99 (P): C 177.310 177.310 176.600 0.710 RESID 99 (P): CA 62.255 62.255 62.146 0.109 RESID 100 (R): N 122.249 122.249 120.359 1.890 RESID 100 (R): C 178.541 178.541 178.519 0.022 RESID 100 (R): CA 52.791 52.791 53.888 -1.097 RESID 100 (R): CB 29.651 29.651 31.249 -1.598 RESID 100 (R): H 9.705 9.705 8.490 1.215 RESID 101 (G): N 117.171 117.171 109.016 8.155 RESID 101 (G): C 176.082 176.082 176.038 0.044 RESID 101 (G): CA 47.978 47.978 47.410 0.568 RESID 101 (G): H 11.576 11.576 9.119 2.457 RESID 102 (S): N 115.107 115.107 115.526 -0.419 RESID 102 (S): C 176.928 176.928 175.814 1.114 RESID 102 (S): CA 60.505 60.505 61.002 -0.497 RESID 102 (S): CB 61.273 61.273 62.319 -1.046 RESID 102 (S): H 9.200 9.200 8.422 0.778 RESID 103 (D): N 123.327 123.327 123.818 -0.491 RESID 103 (D): C 179.792 179.792 178.078 1.714 RESID 103 (D): CA 56.436 56.436 57.032 -0.596 RESID 103 (D): CB 40.660 40.660 40.419 0.241 RESID 103 (D): H 7.313 7.313 7.377 -0.064 RESID 104 (I): N 126.089 126.089 119.073 7.016 RESID 104 (I): C 172.708 172.708 176.570 -3.862 RESID 104 (I): CA 65.268 65.268 64.071 1.197 RESID 104 (I): CB 35.733 35.733 37.518 -1.785 RESID 104 (I): H 7.376 7.376 7.516 -0.140 RESID 105 (A): N 112.574 112.574 118.401 -5.827 RESID 105 (A): C 177.245 177.245 177.091 0.154 RESID 105 (A): CA 50.158 50.158 51.675 -1.517 RESID 105 (A): CB 17.583 17.583 19.269 -1.686 RESID 105 (A): H 6.905 6.905 7.631 -0.726 RESID 106 (G): N 102.545 102.545 105.724 -3.179 RESID 106 (G): C 173.806 173.806 175.486 -1.680 RESID 106 (G): CA 44.935 44.935 46.117 -1.182 RESID 106 (G): H 6.901 6.901 7.415 -0.514 RESID 107 (T): N 113.545 113.545 115.425 -1.880 RESID 107 (T): C 176.994 176.994 175.838 1.156 RESID 107 (T): CA 63.491 63.491 65.206 -1.715 RESID 107 (T): CB 68.163 68.163 68.894 -0.731 RESID 107 (T): H 8.167 8.167 7.853 0.314 RESID 108 (T): N 106.587 106.587 112.195 -5.608 RESID 108 (T): C 173.286 173.286 174.181 -0.895 RESID 108 (T): CA 60.644 60.644 61.553 -0.909 RESID 108 (T): CB 68.841 68.841 69.913 -1.072 RESID 108 (T): H 7.078 7.078 7.661 -0.583 RESID 109 (S): N 112.545 112.545 117.024 -4.479 RESID 109 (S): C 174.072 174.072 173.638 0.434 RESID 109 (S): CA 53.759 53.759 57.017 -3.258 RESID 109 (S): CB 65.925 65.925 65.620 0.305 RESID 109 (S): H 7.063 7.063 7.755 -0.692 RESID 110 (T): N 113.000 113.000 115.139 -2.139 RESID 110 (T): C 175.876 175.876 175.545 0.331 RESID 110 (T): CA 59.109 59.109 60.308 -1.199 RESID 110 (T): CB 70.769 70.769 70.016 0.752 RESID 110 (T): H 8.787 8.787 8.324 0.463 RESID 111 (L): N 122.955 122.955 123.508 -0.553 RESID 111 (L): C 178.190 178.190 178.369 -0.179 RESID 111 (L): CA 57.509 57.509 58.722 -1.213 RESID 111 (L): CB 39.984 39.984 41.341 -1.357 RESID 111 (L): H 8.744 8.744 8.552 0.192 RESID 112 (Q): N 116.038 116.038 117.088 -1.050 RESID 112 (Q): C 179.694 179.694 178.512 1.182 RESID 112 (Q): CA 59.104 59.104 59.623 -0.519 RESID 112 (Q): CB 26.831 26.831 27.840 -1.009 RESID 112 (Q): H 8.087 8.087 8.827 -0.740 RESID 113 (E): N 121.141 121.141 119.920 1.221 RESID 113 (E): C 177.739 177.739 179.057 -1.318 RESID 113 (E): CA 58.363 58.363 59.094 -0.731 RESID 113 (E): CB 28.268 28.268 29.144 -0.876 RESID 113 (E): H 7.597 7.597 7.664 -0.067 RESID 114 (Q): N 118.191 118.191 119.384 -1.193 RESID 114 (Q): C 178.242 178.242 178.685 -0.443 RESID 114 (Q): CA 59.584 59.584 59.476 0.108 RESID 114 (Q): CB 26.944 26.944 28.997 -2.053 RESID 114 (Q): H 7.939 7.939 8.192 -0.253 RESID 115 (I): N 118.450 118.450 120.062 -1.612 RESID 115 (I): C 179.560 179.560 178.163 1.397 RESID 115 (I): CA 65.128 65.128 64.994 0.134 RESID 115 (I): CB 37.374 37.374 37.739 -0.365 RESID 115 (I): H 8.568 8.568 8.677 -0.109 RESID 116 (G): N 111.333 111.333 108.237 3.096 RESID 116 (G): C 176.068 176.068 175.586 0.482 RESID 116 (G): CA 46.753 46.753 46.819 -0.066 RESID 116 (G): H 8.096 8.096 8.119 -0.023 RESID 117 (W): N 121.898 121.898 121.070 0.828 RESID 117 (W): C 178.922 178.922 178.202 0.720 RESID 117 (W): CA 61.621 61.621 58.751 2.870 RESID 117 (W): CB 26.857 26.857 29.491 -2.634 RESID 117 (W): H 8.209 8.209 7.824 0.385 RESID 118 (M): N 116.542 116.542 118.071 -1.529 RESID 118 (M): C 177.388 177.388 177.302 0.086 RESID 118 (M): CA 59.236 59.236 57.866 1.370 RESID 118 (M): CB 33.926 33.926 32.512 1.414 RESID 118 (M): H 8.444 8.444 8.369 0.075 RESID 119 (T): N 105.059 105.059 108.617 -3.558 RESID 119 (T): C 173.698 173.698 174.564 -0.866 RESID 119 (T): CA 60.733 60.733 61.526 -0.793 RESID 119 (T): CB 69.513 69.513 69.132 0.381 RESID 119 (T): H 7.846 7.846 7.813 0.033 RESID 120 (H): N 123.771 123.771 122.813 0.958 RESID 120 (H): CA 56.833 56.833 56.564 0.269 RESID 120 (H): CB 28.064 28.064 31.202 -3.138 RESID 120 (H): H 7.164 7.164 7.816 -0.652 RESID 121 (N): N 119.903 119.903 120.052 -0.149 RESID 121 (N): C 172.676 172.676 173.536 -0.860 RESID 121 (N): CA 48.856 48.856 50.410 -1.554 RESID 121 (N): CB 39.097 39.097 38.830 0.267 RESID 121 (N): H 7.343 7.343 7.462 -0.119 RESID 123 (P): C 177.534 177.534 176.057 1.477 RESID 123 (P): CA 63.741 63.741 63.277 0.464 RESID 123 (P): CB 31.775 31.775 32.279 -0.504 RESID 124 (I): N 122.849 122.849 122.064 0.785 RESID 124 (I): C 176.283 176.283 174.787 1.496 RESID 124 (I): CA 58.730 58.730 57.225 1.505 RESID 124 (I): CB 37.233 37.233 38.045 -0.812 RESID 124 (I): H 8.169 8.169 8.625 -0.456 RESID 125 (P): C 176.868 176.868 178.026 -1.158 RESID 125 (P): CA 62.385 62.385 62.217 0.168 RESID 125 (P): CB 27.782 27.782 29.521 -1.739 RESID 126 (V): N 116.294 116.294 116.933 -0.639 RESID 126 (V): C 176.590 176.590 177.042 -0.452 RESID 126 (V): CA 65.363 65.363 65.717 -0.354 RESID 126 (V): CB 29.835 29.835 30.911 -1.076 RESID 126 (V): H 8.970 8.970 8.054 0.916 RESID 127 (G): N 106.447 106.447 108.410 -1.963 RESID 127 (G): C 174.703 174.703 175.576 -0.873 RESID 127 (G): CA 46.749 46.749 47.236 -0.486 RESID 127 (G): H 7.652 7.652 8.643 -0.991 RESID 128 (E): N 121.623 121.623 122.128 -0.505 RESID 128 (E): C 179.564 179.564 178.937 0.627 RESID 128 (E): CA 57.803 57.803 59.122 -1.319 RESID 128 (E): CB 28.431 28.431 29.447 -1.016 RESID 128 (E): H 7.487 7.487 7.518 -0.031 RESID 129 (I): N 121.512 121.512 120.286 1.226 RESID 129 (I): C 176.160 176.160 177.235 -1.075 RESID 129 (I): CA 64.812 64.812 64.960 -0.148 RESID 129 (I): CB 37.048 37.048 37.461 -0.412 RESID 129 (I): H 7.989 7.989 8.003 -0.014 RESID 130 (Y): N 117.173 117.173 119.414 -2.241 RESID 130 (Y): C 178.253 178.253 177.076 1.177 RESID 130 (Y): CA 55.781 55.781 59.936 -4.155 RESID 130 (Y): CB 35.821 35.821 37.826 -2.005 RESID 130 (Y): H 7.165 7.165 7.627 -0.462 RESID 131 (K): N 116.783 116.783 119.234 -2.451 RESID 131 (K): C 177.704 177.704 178.881 -1.177 RESID 131 (K): CA 59.987 59.987 59.740 0.247 RESID 131 (K): CB 31.065 31.065 32.147 -1.082 RESID 131 (K): H 7.893 7.893 7.790 0.103 RESID 132 (R): N 118.109 118.109 118.682 -0.573 RESID 132 (R): C 179.163 179.163 178.966 0.197 RESID 132 (R): CA 59.443 59.443 59.220 0.223 RESID 132 (R): CB 28.311 28.311 29.573 -1.262 RESID 132 (R): H 7.444 7.444 7.840 -0.396 RESID 133 (W): N 122.208 122.208 119.750 2.458 RESID 133 (W): C 178.412 178.412 178.757 -0.345 RESID 133 (W): CA 57.982 57.982 58.835 -0.853 RESID 133 (W): CB 28.473 28.473 28.383 0.090 RESID 133 (W): H 7.848 7.848 7.625 0.223 RESID 134 (I): N 119.377 119.377 119.637 -0.260 RESID 134 (I): C 178.229 178.229 178.435 -0.206 RESID 134 (I): CA 64.967 64.967 63.558 1.409 RESID 134 (I): CB 36.899 36.899 36.593 0.306 RESID 134 (I): H 8.366 8.366 7.959 0.407 RESID 135 (I): N 121.583 121.583 120.048 1.535 RESID 135 (I): C 178.458 178.458 178.181 0.277 RESID 135 (I): CA 65.759 65.759 65.721 0.038 RESID 135 (I): CB 36.560 36.560 37.594 -1.034 RESID 135 (I): H 8.721 8.721 8.135 0.586 RESID 136 (L): N 122.910 122.910 119.848 3.062 RESID 136 (L): C 180.667 180.667 179.290 1.377 RESID 136 (L): CA 58.390 58.390 58.053 0.337 RESID 136 (L): CB 40.278 40.278 41.269 -0.991 RESID 136 (L): H 8.195 8.195 8.258 -0.063 RESID 137 (G): N 108.295 108.295 107.109 1.186 RESID 137 (G): C 175.559 175.559 176.073 -0.514 RESID 137 (G): CA 47.061 47.061 47.056 0.005 RESID 137 (G): H 8.105 8.105 7.965 0.140 RESID 138 (L): N 123.082 123.082 122.583 0.499 RESID 138 (L): C 178.850 178.850 178.677 0.173 RESID 138 (L): CA 57.568 57.568 57.775 -0.207 RESID 138 (L): CB 40.986 40.986 41.551 -0.565 RESID 138 (L): H 9.333 9.333 8.339 0.994 RESID 139 (N): N 117.938 117.938 117.668 0.270 RESID 139 (N): C 177.742 177.742 177.531 0.211 RESID 139 (N): CA 56.583 56.583 56.325 0.258 RESID 139 (N): CB 38.574 38.574 38.152 0.422 RESID 139 (N): H 8.607 8.607 8.352 0.255 RESID 140 (K): N 119.634 119.634 119.971 -0.337 RESID 140 (K): C 178.941 178.941 179.188 -0.247 RESID 140 (K): CA 59.532 59.532 59.472 0.060 RESID 140 (K): CB 31.590 31.590 32.413 -0.823 RESID 140 (K): H 7.489 7.489 7.573 -0.084 RESID 141 (I): N 120.495 120.495 119.991 0.504 RESID 141 (I): C 178.242 178.242 177.745 0.497 RESID 141 (I): CA 64.715 64.715 65.287 -0.572 RESID 141 (I): CB 37.361 37.361 37.963 -0.602 RESID 141 (I): H 7.820 7.820 7.899 -0.079 RESID 142 (V): N 118.963 118.963 118.573 0.390 RESID 142 (V): C 178.837 178.837 176.785 2.052 RESID 142 (V): CA 65.102 65.102 65.555 -0.453 RESID 142 (V): CB 30.802 30.802 31.492 -0.691 RESID 142 (V): H 8.420 8.420 8.151 0.269 RESID 143 (R): N 118.110 118.110 117.125 0.985 RESID 143 (R): C 177.905 177.905 178.612 -0.707 RESID 143 (R): CA 58.020 58.020 58.472 -0.452 RESID 143 (R): CB 29.103 29.103 30.092 -0.989 RESID 143 (R): H 7.513 7.513 7.827 -0.314 RESID 144 (M): N 118.063 118.063 116.336 1.727 RESID 144 (M): CA 57.002 57.002 56.511 0.491 RESID 144 (M): CB 31.937 31.937 33.222 -1.285 RESID 144 (M): H 7.708 7.708 7.516 0.192 RESID 150 (I): C 175.950 175.950 176.894 -0.944 RESID 150 (I): CA 54.937 54.937 63.972 -9.035 RESID 151 (L): N 121.739 121.739 118.987 2.752 RESID 151 (L): C 179.081 179.081 177.030 2.051 RESID 151 (L): CA 57.887 57.887 57.215 0.672 RESID 151 (L): CB 40.276 40.276 41.787 -1.511 RESID 151 (L): H 8.088 8.088 8.096 -0.008 RESID 152 (D): N 116.919 116.919 116.879 0.040 RESID 152 (D): CA 54.733 54.733 53.774 0.959 RESID 152 (D): CB 37.577 37.577 41.636 -4.059 RESID 152 (D): H 8.280 8.280 7.919 0.361 RESID 154 (R): C 175.767 175.767 175.323 0.444 RESID 154 (R): CA 53.765 53.765 54.161 -0.396 RESID 154 (R): CB 31.828 31.828 32.251 -0.423 RESID 155 (Q): N 127.597 127.597 124.181 3.416 RESID 155 (Q): C 177.138 177.138 175.603 1.535 RESID 155 (Q): CA 55.402 55.402 55.821 -0.419 RESID 155 (Q): CB 26.369 26.369 29.402 -3.033 RESID 155 (Q): H 7.702 7.702 7.790 -0.088 RESID 156 (G): N 116.971 116.971 112.693 4.278 RESID 156 (G): C 173.487 173.487 175.022 -1.535 RESID 156 (G): CA 44.620 44.620 43.038 1.582 RESID 156 (G): H 9.766 9.766 8.503 1.263 RESID 157 (P): C 177.024 177.024 176.721 0.303 RESID 157 (P): CA 65.236 65.236 64.677 0.559 RESID 158 (K): N 115.398 115.398 114.111 1.287 RESID 158 (K): C 175.647 175.647 175.797 -0.150 RESID 158 (K): CA 53.552 53.552 54.502 -0.950 RESID 158 (K): CB 31.288 31.288 32.605 -1.317 RESID 158 (K): H 8.449 8.449 8.070 0.379 RESID 159 (E): N 126.015 126.015 122.219 3.796 RESID 159 (E): C 174.613 174.613 174.697 -0.084 RESID 159 (E): CA 53.094 53.094 53.344 -0.250 RESID 159 (E): CB 30.960 30.960 29.279 1.681 RESID 159 (E): H 6.965 6.965 7.558 -0.593 RESID 160 (P): C 177.549 177.549 177.274 0.275 RESID 160 (P): CA 62.981 62.981 63.196 -0.215 RESID 160 (P): CB 31.569 31.569 32.194 -0.625 RESID 161 (F): N 128.330 128.330 125.647 2.683 RESID 161 (F): C 176.802 176.802 177.139 -0.337 RESID 161 (F): CA 62.509 62.509 62.330 0.179 RESID 161 (F): CB 38.425 38.425 39.776 -1.351 RESID 161 (F): H 9.365 9.365 9.144 0.221 RESID 162 (R): N 115.935 115.935 118.703 -2.768 RESID 162 (R): C 177.306 177.306 177.388 -0.082 RESID 162 (R): CA 59.309 59.309 59.444 -0.136 RESID 162 (R): CB 28.973 28.973 29.613 -0.640 RESID 162 (R): H 8.955 8.955 8.395 0.560 RESID 163 (D): N 119.341 119.341 118.934 0.407 RESID 163 (D): C 178.200 178.200 177.819 0.381 RESID 163 (D): CA 56.673 56.673 56.692 -0.019 RESID 163 (D): CB 39.404 39.404 40.809 -1.405 RESID 163 (D): H 6.915 6.915 7.732 -0.817 RESID 164 (Y): N 124.517 124.517 121.491 3.026 RESID 164 (Y): C 176.010 176.010 177.115 -1.105 RESID 164 (Y): CA 59.022 59.022 61.125 -2.103 RESID 164 (Y): CB 37.334 37.334 38.132 -0.798 RESID 164 (Y): H 7.449 7.449 7.579 -0.130 RESID 165 (V): N 120.308 120.308 119.004 1.304 RESID 165 (V): C 177.809 177.809 177.857 -0.048 RESID 165 (V): CA 66.119 66.119 66.789 -0.670 RESID 165 (V): CB 30.516 30.516 31.044 -0.528 RESID 165 (V): H 8.233 8.233 7.999 0.234 RESID 166 (D): N 118.556 118.556 119.555 -0.999 RESID 166 (D): C 178.967 178.967 179.009 -0.042 RESID 166 (D): CA 57.397 57.397 57.463 -0.066 RESID 166 (D): CB 40.402 40.402 40.111 0.291 RESID 166 (D): H 7.477 7.477 7.789 -0.312 RESID 167 (R): N 119.305 119.305 119.836 -0.531 RESID 167 (R): C 179.130 179.130 178.682 0.448 RESID 167 (R): CA 59.632 59.632 59.284 0.348 RESID 167 (R): CB 29.301 29.301 30.233 -0.932 RESID 167 (R): H 7.763 7.763 7.891 -0.128 RESID 168 (F): N 124.615 124.615 121.777 2.838 RESID 168 (F): CA 61.879 61.879 61.575 0.304 RESID 168 (F): H 8.964 8.964 8.605 0.358 RESID 193 (N): C 175.073 175.073 173.937 1.136 RESID 193 (N): CA 52.412 52.412 52.788 -0.376 RESID 193 (N): CB 37.527 37.527 40.147 -2.619 RESID 194 (A): N 124.930 124.930 122.869 2.061 RESID 194 (A): C 175.707 175.707 176.905 -1.198 RESID 194 (A): CA 51.299 51.299 52.075 -0.776 RESID 194 (A): CB 17.885 17.885 19.546 -1.661 RESID 194 (A): H 7.170 7.170 7.471 -0.301 RESID 195 (N): N 119.594 119.594 119.671 -0.077 RESID 195 (N): C 172.979 172.979 175.281 -2.302 RESID 195 (N): CA 50.967 50.967 51.938 -0.971 RESID 195 (N): CB 34.808 34.808 37.236 -2.428 RESID 195 (N): H 8.983 8.983 8.571 0.412 RESID 196 (P): C 178.957 178.957 178.145 0.812 RESID 196 (P): CA 66.313 66.313 66.244 0.069 RESID 196 (P): CB 31.188 31.188 31.772 -0.584 RESID 197 (D): N 115.874 115.874 117.315 -1.441 RESID 197 (D): C 179.114 179.114 178.540 0.574 RESID 197 (D): CA 56.882 56.882 56.576 0.306 RESID 197 (D): CB 40.320 40.320 40.390 -0.070 RESID 197 (D): H 7.625 7.625 8.627 -1.002 RESID 198 (C): N 116.924 116.924 119.798 -2.874 RESID 198 (C): C 176.465 176.465 176.119 0.346 RESID 198 (C): CA 63.169 63.169 61.583 1.586 RESID 198 (C): CB 27.167 27.167 28.158 -0.991 RESID 198 (C): H 8.464 8.464 9.172 -0.708 RESID 199 (K): N 122.133 122.133 120.866 1.267 RESID 199 (K): C 178.115 178.115 178.520 -0.405 RESID 199 (K): CA 60.964 60.964 60.028 0.936 RESID 199 (K): CB 31.361 31.361 32.249 -0.888 RESID 199 (K): H 9.412 9.412 8.488 0.924 RESID 200 (T): N 113.262 113.262 114.961 -1.699 RESID 200 (T): C 176.415 176.415 176.577 -0.162 RESID 200 (T): CA 66.219 66.219 66.355 -0.136 RESID 200 (T): CB 68.297 68.297 68.558 -0.261 RESID 200 (T): H 7.494 7.494 7.570 -0.076 RESID 201 (I): N 122.732 122.732 120.791 1.941 RESID 201 (I): C 178.415 178.415 178.254 0.161 RESID 201 (I): CA 63.967 63.967 64.159 -0.192 RESID 201 (I): CB 37.242 37.242 37.841 -0.599 RESID 201 (I): H 6.728 6.728 7.095 -0.367 RESID 202 (L): N 119.251 119.251 120.374 -1.123 RESID 202 (L): C 180.658 180.658 178.942 1.716 RESID 202 (L): CA 57.064 57.064 57.705 -0.641 RESID 202 (L): CB 40.987 40.987 41.424 -0.437 RESID 202 (L): H 8.385 8.385 8.465 -0.080 RESID 203 (K): N 119.240 119.240 118.573 0.667 RESID 203 (K): C 178.347 178.347 177.094 1.253 RESID 203 (K): CA 58.297 58.297 57.950 0.347 RESID 203 (K): CB 30.704 30.704 32.542 -1.838 RESID 203 (K): H 8.395 8.395 8.464 -0.069 RESID 204 (A): N 120.584 120.584 121.081 -0.497 RESID 204 (A): C 178.811 178.811 177.589 1.222 RESID 204 (A): CA 52.939 52.939 51.774 1.165 RESID 204 (A): CB 17.462 17.462 19.315 -1.853 RESID 204 (A): H 7.115 7.115 7.422 -0.307 RESID 205 (L): N 118.684 118.684 120.267 -1.583 RESID 205 (L): C 178.468 178.468 177.482 0.986 RESID 205 (L): CA 55.890 55.890 54.113 1.777 RESID 205 (L): CB 41.404 41.404 42.800 -1.396 RESID 205 (L): H 7.352 7.352 7.187 0.165 RESID 206 (G): N 104.984 104.984 107.551 -2.567 RESID 206 (G): C 171.732 171.732 174.628 -2.896 RESID 206 (G): CA 43.912 43.912 44.379 -0.467 RESID 206 (G): H 7.381 7.381 8.371 -0.990 RESID 207 (P): C 178.227 178.227 177.656 0.571 RESID 207 (P): CA 63.017 63.017 63.808 -0.791 RESID 207 (P): CB 30.945 30.945 32.033 -1.088 RESID 208 (G): N 110.320 110.320 106.509 3.811 RESID 208 (G): C 174.622 174.622 173.514 1.108 RESID 208 (G): CA 44.911 44.911 44.418 0.493 RESID 208 (G): H 8.686 8.686 8.290 0.396 RESID 209 (A): N 123.707 123.707 125.382 -1.675 RESID 209 (A): C 177.737 177.737 177.361 0.376 RESID 209 (A): CA 52.003 52.003 52.028 -0.025 RESID 209 (A): CB 18.744 18.744 19.471 -0.727 RESID 209 (A): H 7.150 7.150 7.855 -0.705 RESID 210 (T): N 113.619 113.619 114.305 -0.686 RESID 210 (T): C 175.876 175.876 175.916 -0.040 RESID 210 (T): CA 60.024 60.024 61.623 -1.599 RESID 210 (T): CB 70.901 70.901 70.141 0.760 RESID 210 (T): H 8.527 8.527 8.118 0.409 RESID 211 (L): N 122.955 122.955 123.985 -1.030 RESID 211 (L): C 179.156 179.156 179.088 0.068 RESID 211 (L): CA 57.708 57.708 58.794 -1.086 RESID 211 (L): CB 40.105 40.105 41.613 -1.508 RESID 211 (L): H 8.744 8.744 8.610 0.134 RESID 212 (E): N 117.895 117.895 119.265 -1.370 RESID 212 (E): C 179.562 179.562 178.815 0.747 RESID 212 (E): CA 59.890 59.890 59.738 0.152 RESID 212 (E): CB 28.175 28.175 29.260 -1.085 RESID 212 (E): H 8.475 8.475 8.809 -0.334 RESID 213 (E): N 120.952 120.952 119.292 1.660 RESID 213 (E): C 180.145 180.145 179.130 1.015 RESID 213 (E): CA 58.972 58.972 59.286 -0.314 RESID 213 (E): CB 28.702 28.702 29.606 -0.904 RESID 213 (E): H 7.697 7.697 7.584 0.113 RESID 214 (M): N 120.336 120.336 119.082 1.254 RESID 214 (M): C 177.479 177.479 178.401 -0.922 RESID 214 (M): CA 59.799 59.799 59.772 0.027 RESID 214 (M): CB 32.189 32.189 32.675 -0.486 RESID 214 (M): H 8.425 8.425 8.423 0.002 RESID 215 (M): N 117.288 117.288 119.316 -2.028 RESID 215 (M): C 179.727 179.727 178.115 1.612 RESID 215 (M): CA 58.940 58.940 58.784 0.156 RESID 215 (M): CB 31.779 31.779 32.061 -0.282 RESID 215 (M): H 8.724 8.724 8.417 0.307 RESID 216 (T): N 117.071 117.071 115.935 1.136 RESID 216 (T): C 176.723 176.723 177.158 -0.435 RESID 216 (T): CA 66.075 66.075 66.501 -0.426 RESID 216 (T): CB 68.086 68.086 68.524 -0.438 RESID 216 (T): H 8.249 8.249 7.983 0.266 RESID 217 (A): N 123.326 123.326 124.417 -1.091 RESID 217 (A): C 179.598 179.598 178.626 0.972 RESID 217 (A): CA 54.428 54.428 54.551 -0.123 RESID 217 (A): CB 18.026 18.026 18.420 -0.394 RESID 217 (A): H 7.888 7.888 8.153 -0.265 RESID 218 (C): N 111.345 111.345 116.333 -4.988 RESID 218 (C): C 175.569 175.569 174.209 1.360 RESID 218 (C): CA 59.945 59.945 58.066 1.879 RESID 218 (C): CB 27.627 27.627 27.299 0.328 RESID 218 (C): H 7.323 7.323 7.680 -0.357 RESID 219 (Q): N 122.489 122.489 121.666 0.823 RESID 219 (Q): C 176.515 176.515 176.482 0.033 RESID 219 (Q): CA 57.867 57.867 57.072 0.795 RESID 219 (Q): CB 27.685 27.685 28.170 -0.485 RESID 219 (Q): H 7.449 7.449 7.404 0.045 RESID 220 (G): N 109.961 109.961 113.576 -3.615 RESID 220 (G): C 174.537 174.537 174.001 0.536 RESID 220 (G): CA 44.908 44.908 45.326 -0.418 RESID 220 (G): H 8.537 8.537 8.720 -0.183 N HA C CA CB H RESID 3 (V): -0.272 ----- -0.335 -1.524 -2.119 -0.162 RESID 4 (Q): 1.297 ----- 1.305 0.428 -0.135 -0.163 RESID 5 (N): 3.327 ----- 0.342 -2.166 -1.018 -0.106 RESID 6 (L): -3.525 ----- 0.484 -0.187 -0.217 -0.569 RESID 7 (Q): -0.450 ----- -0.213 0.267 -0.705 -0.540 RESID 8 (G): 2.171 ----- 0.124 -0.129 ----- 0.448 RESID 9 (Q): 1.217 ----- -0.401 -1.225 -0.525 -0.157 RESID 10 (M): -1.422 ----- -0.259 -0.948 -1.039 -0.225 RESID 11 (V): -0.921 ----- -0.060 -0.513 -0.765 0.193 RESID 12 (H): -0.980 ----- ----- 0.570 1.182 -0.020 RESID 13 (Q): -0.301 ----- -0.679 -0.410 0.675 -0.007 RESID 14 (A): -1.419 ----- 0.332 -0.632 -1.682 -0.198 RESID 15 (I): -0.886 ----- -1.320 0.060 -1.566 -0.048 RESID 16 (S): -0.268 ----- 0.184 -0.735 0.119 -0.036 RESID 17 (P): ----- ----- 0.496 -0.260 -0.686 ----- RESID 18 (R): -0.369 ----- 0.543 -0.038 -0.652 -0.701 RESID 19 (T): 1.387 ----- -0.891 -0.913 -0.847 -0.156 RESID 20 (L): -1.142 ----- -0.754 -0.473 -1.290 -0.667 RESID 21 (N): -1.303 ----- 0.019 -0.454 -0.644 0.229 RESID 22 (A): -0.987 ----- ----- -0.716 -0.717 -0.270 RESID 23 (W): ----- ----- -2.227 -2.000 ----- ----- RESID 24 (V): -1.146 ----- 0.769 0.380 -0.869 0.009 RESID 25 (K): -2.757 ----- 0.127 -1.244 -1.486 0.104 RESID 26 (V): ----- ----- -0.550 -1.349 ----- ----- RESID 27 (V): 1.459 ----- 1.542 -1.078 ----- -0.057 RESID 28 (E): 1.155 ----- -0.500 -0.528 -0.469 0.616 RESID 29 (E): -2.054 ----- -0.268 0.037 -0.507 -0.028 RESID 30 (K): -3.552 ----- 1.031 0.922 1.520 0.031 RESID 31 (A): 0.258 ----- -2.616 -1.826 -1.991 0.490 RESID 32 (F): -3.438 ----- -0.123 1.722 -1.602 -1.012 RESID 33 (S): -3.509 ----- -1.076 -1.120 -0.578 -0.500 RESID 34 (P): ----- ----- 0.332 0.482 -0.886 ----- RESID 35 (E): -0.214 ----- -0.599 -0.818 0.035 0.215 RESID 36 (V): -2.587 ----- -0.294 -1.192 -1.092 0.261 RESID 37 (I): -1.058 ----- 0.468 0.119 -1.467 -0.143 RESID 38 (P): ----- ----- 1.350 -1.079 -1.756 ----- RESID 39 (M): -0.826 ----- -1.090 0.103 -0.711 -0.591 RESID 40 (F): -0.090 ----- 1.289 -0.047 -1.302 -0.197 RESID 41 (S): -0.057 ----- -0.979 0.742 ----- 0.288 RESID 42 (A): -2.193 ----- 0.206 -0.571 -1.135 0.114 RESID 43 (L): ----- ----- -1.719 -1.345 ----- ----- RESID 44 (S): -2.847 ----- 1.367 -1.036 -0.038 -0.424 RESID 45 (E): 3.339 ----- 1.215 0.052 -1.319 0.048 RESID 46 (G): 4.237 ----- 0.318 0.388 ----- 0.851 RESID 47 (A): -4.474 ----- 1.260 0.513 -0.084 -0.082 RESID 48 (T): -6.953 ----- 0.036 -0.951 0.509 0.426 RESID 49 (P): ----- ----- -1.477 0.397 -1.925 ----- RESID 50 (Q): -1.140 ----- 1.189 0.712 0.222 -0.056 RESID 51 (D): 0.121 ----- -0.832 -0.322 0.024 0.185 RESID 52 (L): 0.379 ----- 0.195 -0.493 -2.538 -0.317 RESID 53 (N): 0.909 ----- 0.752 -0.564 -2.149 0.200 RESID 54 (T): 2.167 ----- 0.197 -0.002 -1.000 0.300 RESID 55 (M): 0.466 ----- 0.559 2.233 0.312 -0.061 RESID 56 (L): 1.291 ----- -0.555 0.382 -1.185 0.474 RESID 57 (N): -1.895 ----- -0.872 -1.442 -0.978 -0.247 RESID 58 (T): -4.387 ----- -0.609 -2.324 -0.267 -0.287 RESID 59 (V): 5.114 ----- -0.334 2.287 -1.139 -0.233 RESID 60 (G): 2.607 ----- -0.826 -2.347 ----- 0.653 RESID 61 (G): 1.048 ----- -1.405 -0.969 ----- -0.061 RESID 62 (H): -2.956 ----- ----- -0.520 0.350 0.580 RESID 63 (Q): -4.131 ----- 1.080 0.434 -1.379 0.384 RESID 64 (A): 0.215 ----- 1.802 -0.055 -1.093 0.155 RESID 65 (A): 1.656 ----- 0.245 -0.546 -0.993 -0.075 RESID 66 (M): -2.901 ----- 1.146 -1.861 -2.263 -0.192 RESID 67 (Q): 1.011 ----- -0.065 -0.314 -1.297 -0.006 RESID 68 (M): 0.681 ----- 0.817 0.363 -0.353 -0.150 RESID 69 (L): 2.145 ----- 0.166 -0.125 -0.881 -0.154 RESID 70 (K): -0.609 ----- 0.348 -0.993 -1.391 -0.009 RESID 71 (E): 0.724 ----- 0.392 -0.400 -1.019 0.295 RESID 72 (T): 0.455 ----- -0.720 -0.104 -0.532 0.056 RESID 73 (I): 0.437 ----- -0.701 -0.011 -0.917 -0.246 RESID 74 (N): -0.694 ----- 1.328 -0.896 -1.368 -0.345 RESID 75 (E): 1.874 ----- 0.829 -0.660 -1.169 0.025 RESID 76 (E): 1.838 ----- 0.865 -0.645 -2.234 0.006 RESID 77 (A): 3.015 ----- -0.699 -0.454 -1.332 0.322 RESID 78 (A): -0.806 ----- 2.117 -0.825 -1.425 -0.244 RESID 79 (E): 1.729 ----- 0.055 -0.747 -1.677 0.112 RESID 80 (W): -0.618 ----- 1.360 0.401 -1.007 -0.387 RESID 81 (D): 1.306 ----- 0.350 0.249 -1.573 -0.045 RESID 82 (R): 1.646 ----- -0.123 0.903 -0.207 0.383 RESID 83 (L): -0.920 ----- -1.121 -1.280 -0.900 -0.280 RESID 84 (H): 1.732 ----- ----- -0.055 -2.826 -0.233 RESID 85 (P): ----- ----- 0.357 -0.028 -1.425 ----- RESID 86 (V): -1.609 ----- 0.638 -1.059 -0.491 -0.232 RESID 87 (H): -2.322 ----- ----- 0.155 -1.956 -0.011 RESID 88 (A): -1.723 ----- -0.571 -0.542 -1.015 -0.408 RESID 89 (G): 0.482 ----- -1.479 -0.323 ----- -0.249 RESID 90 (P): ----- ----- 0.900 -0.230 -1.177 ----- RESID 91 (I): 5.747 ----- 0.036 -0.161 -1.297 0.271 RESID 92 (A): 1.222 ----- -2.321 -0.502 -1.264 -0.042 RESID 93 (P): ----- ----- 0.959 -1.004 -1.228 ----- RESID 94 (G): 7.919 ----- 0.589 0.073 ----- 0.406 RESID 95 (Q): 1.303 ----- 0.305 -0.547 -2.228 -0.070 RESID 96 (M): 0.756 ----- 0.745 0.966 -1.408 0.095 RESID 97 (R): -2.519 ----- -0.823 -1.725 -2.469 0.123 RESID 98 (E): -1.615 ----- -0.125 0.019 -0.591 -0.134 RESID 99 (P): ----- ----- 0.710 0.109 ----- ----- RESID 100 (R): 1.890 ----- 0.022 -1.097 -1.598 1.215 RESID 101 (G): 8.155 ----- 0.044 0.568 ----- 2.457 RESID 102 (S): -0.419 ----- 1.114 -0.497 -1.046 0.778 RESID 103 (D): -0.491 ----- 1.714 -0.596 0.241 -0.064 RESID 104 (I): 7.016 ----- -3.862 1.197 -1.785 -0.140 RESID 105 (A): -5.827 ----- 0.154 -1.517 -1.686 -0.726 RESID 106 (G): -3.179 ----- -1.680 -1.182 ----- -0.514 RESID 107 (T): -1.880 ----- 1.156 -1.715 -0.731 0.314 RESID 108 (T): -5.608 ----- -0.895 -0.909 -1.072 -0.583 RESID 109 (S): -4.479 ----- 0.434 -3.258 0.305 -0.692 RESID 110 (T): -2.139 ----- 0.331 -1.199 0.752 0.463 RESID 111 (L): -0.553 ----- -0.179 -1.213 -1.357 0.192 RESID 112 (Q): -1.050 ----- 1.182 -0.519 -1.009 -0.740 RESID 113 (E): 1.221 ----- -1.318 -0.731 -0.876 -0.067 RESID 114 (Q): -1.193 ----- -0.443 0.108 -2.053 -0.253 RESID 115 (I): -1.612 ----- 1.397 0.134 -0.365 -0.109 RESID 116 (G): 3.096 ----- 0.482 -0.066 ----- -0.023 RESID 117 (W): 0.828 ----- 0.720 2.870 -2.634 0.385 RESID 118 (M): -1.529 ----- 0.086 1.370 1.414 0.075 RESID 119 (T): -3.558 ----- -0.866 -0.793 0.381 0.033 RESID 120 (H): 0.958 ----- ----- 0.269 -3.138 -0.652 RESID 121 (N): -0.149 ----- -0.860 -1.554 0.267 -0.119 RESID 123 (P): ----- ----- 1.477 0.464 -0.504 ----- RESID 124 (I): 0.785 ----- 1.496 1.505 -0.812 -0.456 RESID 125 (P): ----- ----- -1.158 0.168 -1.739 ----- RESID 126 (V): -0.639 ----- -0.452 -0.354 -1.076 0.916 RESID 127 (G): -1.963 ----- -0.873 -0.486 ----- -0.991 RESID 128 (E): -0.505 ----- 0.627 -1.319 -1.016 -0.031 RESID 129 (I): 1.226 ----- -1.075 -0.148 -0.412 -0.014 RESID 130 (Y): -2.241 ----- 1.177 -4.155 -2.005 -0.462 RESID 131 (K): -2.451 ----- -1.177 0.247 -1.082 0.103 RESID 132 (R): -0.573 ----- 0.197 0.223 -1.262 -0.396 RESID 133 (W): 2.458 ----- -0.345 -0.853 0.090 0.223 RESID 134 (I): -0.260 ----- -0.206 1.409 0.306 0.407 RESID 135 (I): 1.535 ----- 0.277 0.038 -1.034 0.586 RESID 136 (L): 3.062 ----- 1.377 0.337 -0.991 -0.063 RESID 137 (G): 1.186 ----- -0.514 0.005 ----- 0.140 RESID 138 (L): 0.499 ----- 0.173 -0.207 -0.565 0.994 RESID 139 (N): 0.270 ----- 0.211 0.258 0.422 0.255 RESID 140 (K): -0.337 ----- -0.247 0.060 -0.823 -0.084 RESID 141 (I): 0.504 ----- 0.497 -0.572 -0.602 -0.079 RESID 142 (V): 0.390 ----- 2.052 -0.453 -0.691 0.269 RESID 143 (R): 0.985 ----- -0.707 -0.452 -0.989 -0.314 RESID 144 (M): 1.727 ----- ----- 0.491 -1.285 0.192 RESID 150 (I): ----- ----- -0.944 -9.035 ----- ----- RESID 151 (L): 2.752 ----- 2.051 0.672 -1.511 -0.008 RESID 152 (D): 0.040 ----- ----- 0.959 -4.059 0.361 RESID 154 (R): ----- ----- 0.444 -0.396 -0.423 ----- RESID 155 (Q): 3.416 ----- 1.535 -0.419 -3.033 -0.088 RESID 156 (G): 4.278 ----- -1.535 1.582 ----- 1.263 RESID 157 (P): ----- ----- 0.303 0.559 ----- ----- RESID 158 (K): 1.287 ----- -0.150 -0.950 -1.317 0.379 RESID 159 (E): 3.796 ----- -0.084 -0.250 1.681 -0.593 RESID 160 (P): ----- ----- 0.275 -0.215 -0.625 ----- RESID 161 (F): 2.683 ----- -0.337 0.179 -1.351 0.221 RESID 162 (R): -2.768 ----- -0.082 -0.136 -0.640 0.560 RESID 163 (D): 0.407 ----- 0.381 -0.019 -1.405 -0.817 RESID 164 (Y): 3.026 ----- -1.105 -2.103 -0.798 -0.130 RESID 165 (V): 1.304 ----- -0.048 -0.670 -0.528 0.234 RESID 166 (D): -0.999 ----- -0.042 -0.066 0.291 -0.312 RESID 167 (R): -0.531 ----- 0.448 0.348 -0.932 -0.128 RESID 168 (F): 2.838 ----- ----- 0.304 ----- 0.358 RESID 193 (N): ----- ----- 1.136 -0.376 -2.619 ----- RESID 194 (A): 2.061 ----- -1.198 -0.776 -1.661 -0.301 RESID 195 (N): -0.077 ----- -2.302 -0.971 -2.428 0.412 RESID 196 (P): ----- ----- 0.812 0.069 -0.584 ----- RESID 197 (D): -1.441 ----- 0.574 0.306 -0.070 -1.002 RESID 198 (C): -2.874 ----- 0.346 1.586 -0.991 -0.708 RESID 199 (K): 1.267 ----- -0.405 0.936 -0.888 0.924 RESID 200 (T): -1.699 ----- -0.162 -0.136 -0.261 -0.076 RESID 201 (I): 1.941 ----- 0.161 -0.192 -0.599 -0.367 RESID 202 (L): -1.123 ----- 1.716 -0.641 -0.437 -0.080 RESID 203 (K): 0.667 ----- 1.253 0.347 -1.838 -0.069 RESID 204 (A): -0.497 ----- 1.222 1.165 -1.853 -0.307 RESID 205 (L): -1.583 ----- 0.986 1.777 -1.396 0.165 RESID 206 (G): -2.567 ----- -2.896 -0.467 ----- -0.990 RESID 207 (P): ----- ----- 0.571 -0.791 -1.088 ----- RESID 208 (G): 3.811 ----- 1.108 0.493 ----- 0.396 RESID 209 (A): -1.675 ----- 0.376 -0.025 -0.727 -0.705 RESID 210 (T): -0.686 ----- -0.040 -1.599 0.760 0.409 RESID 211 (L): -1.030 ----- 0.068 -1.086 -1.508 0.134 RESID 212 (E): -1.370 ----- 0.747 0.152 -1.085 -0.334 RESID 213 (E): 1.660 ----- 1.015 -0.314 -0.904 0.113 RESID 214 (M): 1.254 ----- -0.922 0.027 -0.486 0.002 RESID 215 (M): -2.028 ----- 1.612 0.156 -0.282 0.307 RESID 216 (T): 1.136 ----- -0.435 -0.426 -0.438 0.266 RESID 217 (A): -1.091 ----- 0.972 -0.123 -0.394 -0.265 RESID 218 (C): -4.988 ----- 1.360 1.879 0.328 -0.357 RESID 219 (Q): 0.823 ----- 0.033 0.795 -0.485 0.045 RESID 220 (G): -3.615 ----- 0.536 -0.418 ----- -0.183 DATA CS_STAT_INFO N RMS: 2.429 ppm Count: 168 Average Difference: 0.019 +/- 2.436 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.995 ppm Count: 179 Average Difference: -0.083 +/- 0.994 ppm DATA CS_STAT_INFO CA RMS: 1.176 ppm Count: 188 Average Difference: 0.309 +/- 1.138 ppm DATA CS_STAT_INFO CB RMS: 1.317 ppm Count: 164 Average Difference: 0.947 +/- 0.918 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 168 Average Difference: 0.002 +/- 0.452 ppm ############################################################################ For conformer 57: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 119.747 2.050 RESID 2 (I): C 175.076 175.076 175.468 -0.392 RESID 2 (I): CA 60.065 60.065 60.433 -0.368 RESID 2 (I): CB 36.922 36.922 41.109 -4.187 RESID 2 (I): H 8.833 8.833 8.178 0.655 RESID 3 (V): N 123.386 123.386 126.551 -3.165 RESID 3 (V): C 173.600 173.600 173.282 0.318 RESID 3 (V): CA 58.889 58.889 59.444 -0.555 RESID 3 (V): CB 34.329 34.329 36.968 -2.639 RESID 3 (V): H 8.866 8.866 8.943 -0.077 RESID 4 (Q): N 122.509 122.509 124.746 -2.237 RESID 4 (Q): C 176.878 176.878 175.538 1.340 RESID 4 (Q): CA 54.598 54.598 54.562 0.036 RESID 4 (Q): CB 29.830 29.830 30.535 -0.706 RESID 4 (Q): H 8.295 8.295 8.465 -0.170 RESID 5 (N): N 124.919 124.919 123.106 1.813 RESID 5 (N): C 177.265 177.265 177.597 -0.332 RESID 5 (N): CA 50.735 50.735 53.895 -3.160 RESID 5 (N): CB 38.044 38.044 39.582 -1.538 RESID 5 (N): H 8.826 8.826 8.856 -0.030 RESID 6 (L): N 119.054 119.054 122.865 -3.811 RESID 6 (L): C 178.117 178.117 177.594 0.523 RESID 6 (L): CA 57.091 57.091 56.906 0.185 RESID 6 (L): CB 40.486 40.486 40.417 0.069 RESID 6 (L): H 8.122 8.122 8.623 -0.501 RESID 7 (Q): N 116.418 116.418 118.103 -1.685 RESID 7 (Q): C 176.219 176.219 176.627 -0.408 RESID 7 (Q): CA 55.744 55.744 55.699 0.045 RESID 7 (Q): CB 27.704 27.704 29.038 -1.333 RESID 7 (Q): H 7.508 7.508 8.892 -1.384 RESID 8 (G): N 108.195 108.195 105.766 2.429 RESID 8 (G): C 174.173 174.173 174.003 0.170 RESID 8 (G): CA 44.989 44.989 45.003 -0.014 RESID 8 (G): H 8.030 8.030 7.628 0.402 RESID 9 (Q): N 120.479 120.479 119.396 1.083 RESID 9 (Q): C 175.131 175.131 175.484 -0.353 RESID 9 (Q): CA 53.889 53.889 55.092 -1.203 RESID 9 (Q): CB 28.735 28.735 29.162 -0.427 RESID 9 (Q): H 7.856 7.856 8.035 -0.179 RESID 10 (M): N 121.290 121.290 122.741 -1.451 RESID 10 (M): C 175.928 175.928 176.688 -0.760 RESID 10 (M): CA 53.759 53.759 53.635 0.124 RESID 10 (M): CB 30.347 30.347 30.746 -0.399 RESID 10 (M): H 8.403 8.403 8.616 -0.213 RESID 11 (V): N 120.364 120.364 117.631 2.733 RESID 11 (V): C 174.208 174.208 174.719 -0.511 RESID 11 (V): CA 59.235 59.235 58.836 0.399 RESID 11 (V): CB 34.606 34.606 35.340 -0.734 RESID 11 (V): H 9.036 9.036 8.976 0.060 RESID 12 (H): N 121.877 121.877 119.295 2.582 RESID 12 (H): CA 56.827 56.827 54.042 2.785 RESID 12 (H): CB 31.713 31.713 30.468 1.245 RESID 12 (H): H 8.642 8.642 7.607 1.035 RESID 13 (Q): N 126.102 126.102 124.021 2.081 RESID 13 (Q): C 173.703 173.703 174.622 -0.919 RESID 13 (Q): CA 53.626 53.626 54.367 -0.742 RESID 13 (Q): CB 31.524 31.524 30.609 0.915 RESID 13 (Q): H 7.905 7.905 8.195 -0.290 RESID 14 (A): N 125.798 125.798 127.646 -1.848 RESID 14 (A): C 178.115 178.115 177.962 0.153 RESID 14 (A): CA 51.739 51.739 52.311 -0.572 RESID 14 (A): CB 18.009 18.009 19.551 -1.542 RESID 14 (A): H 8.248 8.248 8.358 -0.110 RESID 15 (I): N 121.853 121.853 121.916 -0.063 RESID 15 (I): C 174.670 174.670 176.570 -1.900 RESID 15 (I): CA 61.604 61.604 61.829 -0.225 RESID 15 (I): CB 37.613 37.613 38.039 -0.426 RESID 15 (I): H 8.207 8.207 8.463 -0.256 RESID 16 (S): N 123.681 123.681 123.112 0.569 RESID 16 (S): C 174.298 174.298 174.475 -0.177 RESID 16 (S): CA 55.823 55.823 57.564 -1.741 RESID 16 (S): CB 63.057 63.057 63.639 -0.582 RESID 16 (S): H 8.391 8.391 8.423 -0.032 RESID 17 (P): C 178.827 178.827 177.800 1.027 RESID 17 (P): CA 65.038 65.038 65.287 -0.249 RESID 17 (P): CB 31.142 31.142 31.717 -0.575 RESID 18 (R): N 116.467 116.467 116.361 0.106 RESID 18 (R): C 179.351 179.351 178.358 0.993 RESID 18 (R): CA 58.853 58.853 59.560 -0.708 RESID 18 (R): CB 28.926 28.926 29.229 -0.303 RESID 18 (R): H 7.914 7.914 8.677 -0.763 RESID 19 (T): N 119.838 119.838 118.429 1.409 RESID 19 (T): C 175.796 175.796 176.662 -0.866 RESID 19 (T): CA 65.919 65.919 66.504 -0.585 RESID 19 (T): CB 67.762 67.762 68.542 -0.780 RESID 19 (T): H 7.620 7.620 7.317 0.303 RESID 20 (L): N 121.383 121.383 122.073 -0.690 RESID 20 (L): C 178.591 178.591 179.333 -0.742 RESID 20 (L): CA 57.802 57.802 58.066 -0.264 RESID 20 (L): CB 40.426 40.426 41.662 -1.236 RESID 20 (L): H 7.963 7.963 8.536 -0.573 RESID 21 (N): N 116.284 116.284 117.626 -1.342 RESID 21 (N): C 177.526 177.526 177.728 -0.202 RESID 21 (N): CA 55.679 55.679 56.028 -0.349 RESID 21 (N): CB 37.657 37.657 37.832 -0.175 RESID 21 (N): H 8.518 8.518 8.345 0.173 RESID 22 (A): N 122.464 122.464 123.689 -1.225 RESID 22 (A): CA 54.486 54.486 55.179 -0.693 RESID 22 (A): CB 17.409 17.409 18.187 -0.778 RESID 22 (A): H 7.686 7.686 8.027 -0.341 RESID 23 (W): C 175.906 175.906 178.109 -2.203 RESID 23 (W): CA 58.118 58.118 60.253 -2.135 RESID 24 (V): N 118.364 118.364 118.124 0.240 RESID 24 (V): C 178.306 178.306 178.133 0.173 RESID 24 (V): CA 66.121 66.121 65.976 0.145 RESID 24 (V): CB 30.675 30.675 30.672 0.003 RESID 24 (V): H 8.211 8.211 8.108 0.103 RESID 25 (K): N 118.058 118.058 121.486 -3.428 RESID 25 (K): C 178.704 178.704 178.830 -0.126 RESID 25 (K): CA 58.386 58.386 59.487 -1.101 RESID 25 (K): CB 30.792 30.792 32.477 -1.685 RESID 25 (K): H 7.664 7.664 7.583 0.081 RESID 26 (V): C 177.469 177.469 178.096 -0.627 RESID 26 (V): CA 65.601 65.601 66.873 -1.272 RESID 27 (V): N 120.450 120.450 119.321 1.129 RESID 27 (V): C 179.017 179.017 177.607 1.410 RESID 27 (V): CA 65.332 65.332 66.195 -0.863 RESID 27 (V): H 7.267 7.267 7.461 -0.194 RESID 28 (E): N 120.013 120.013 118.750 1.263 RESID 28 (E): C 178.548 178.548 179.097 -0.549 RESID 28 (E): CA 58.829 58.829 59.274 -0.445 RESID 28 (E): CB 28.996 28.996 29.532 -0.536 RESID 28 (E): H 8.152 8.152 7.528 0.624 RESID 29 (E): N 116.341 116.341 118.469 -2.128 RESID 29 (E): C 178.425 178.425 178.752 -0.327 RESID 29 (E): CA 58.074 58.074 58.087 -0.013 RESID 29 (E): CB 29.963 29.963 30.293 -0.330 RESID 29 (E): H 8.016 8.016 8.012 0.004 RESID 30 (K): N 115.917 115.917 119.949 -4.032 RESID 30 (K): C 176.723 176.723 175.679 1.044 RESID 30 (K): CA 54.979 54.979 54.021 0.958 RESID 30 (K): CB 31.428 31.428 29.861 1.567 RESID 30 (K): H 8.305 8.305 8.285 0.020 RESID 31 (A): N 123.568 123.568 123.481 0.087 RESID 31 (A): C 174.002 174.002 176.860 -2.858 RESID 31 (A): CA 52.659 52.659 54.444 -1.784 RESID 31 (A): CB 16.561 16.561 17.944 -1.383 RESID 31 (A): H 7.776 7.776 7.265 0.511 RESID 32 (F): N 113.734 113.734 114.017 -0.283 RESID 32 (F): C 174.655 174.655 174.378 0.277 RESID 32 (F): CA 57.609 57.609 54.578 3.031 RESID 32 (F): CB 36.684 36.684 37.633 -0.949 RESID 32 (F): H 7.165 7.165 6.996 0.169 RESID 33 (S): N 114.771 114.771 119.894 -5.123 RESID 33 (S): C 173.330 173.330 174.534 -1.204 RESID 33 (S): CA 56.575 56.575 58.049 -1.474 RESID 33 (S): CB 62.710 62.710 62.909 -0.199 RESID 33 (S): H 7.103 7.103 7.438 -0.335 RESID 34 (P): C 178.587 178.587 178.510 0.077 RESID 34 (P): CA 65.758 65.758 65.510 0.248 RESID 34 (P): CB 30.853 30.853 31.858 -1.005 RESID 35 (E): N 116.146 116.146 116.309 -0.163 RESID 35 (E): C 177.344 177.344 178.674 -1.330 RESID 35 (E): CA 58.325 58.325 59.077 -0.752 RESID 35 (E): CB 28.896 28.896 29.058 -0.162 RESID 35 (E): H 8.524 8.524 8.676 -0.152 RESID 36 (V): N 117.234 117.234 119.811 -2.577 RESID 36 (V): C 176.812 176.812 177.503 -0.691 RESID 36 (V): CA 64.662 64.662 66.434 -1.772 RESID 36 (V): CB 30.815 30.815 31.546 -0.731 RESID 36 (V): H 8.182 8.182 7.949 0.233 RESID 37 (I): N 119.576 119.576 120.317 -0.741 RESID 37 (I): C 175.364 175.364 174.888 0.476 RESID 37 (I): CA 67.294 67.294 67.254 0.040 RESID 37 (I): CB 34.073 34.073 35.556 -1.483 RESID 37 (I): H 7.438 7.438 7.541 -0.103 RESID 38 (P): C 180.208 180.208 179.047 1.161 RESID 38 (P): CA 64.949 64.949 65.942 -0.993 RESID 38 (P): CB 29.647 29.647 31.613 -1.966 RESID 39 (M): N 116.366 116.366 117.059 -0.693 RESID 39 (M): C 177.328 177.328 178.316 -0.988 RESID 39 (M): CA 57.774 57.774 57.757 0.017 RESID 39 (M): CB 31.107 31.107 31.715 -0.608 RESID 39 (M): H 7.018 7.018 7.573 -0.555 RESID 40 (F): N 120.980 120.980 120.734 0.246 RESID 40 (F): C 178.739 178.739 177.144 1.595 RESID 40 (F): CA 61.458 61.458 61.478 -0.020 RESID 40 (F): CB 37.615 37.615 39.016 -1.401 RESID 40 (F): H 8.748 8.748 8.874 -0.126 RESID 41 (S): N 114.837 114.837 115.640 -0.803 RESID 41 (S): C 175.784 175.784 176.497 -0.713 RESID 41 (S): CA 61.979 61.979 61.322 0.657 RESID 41 (S): H 8.327 8.327 8.118 0.209 RESID 42 (A): N 122.409 122.409 125.409 -3.000 RESID 42 (A): C 180.423 180.423 180.262 0.161 RESID 42 (A): CA 54.191 54.191 54.639 -0.448 RESID 42 (A): CB 17.418 17.418 18.619 -1.201 RESID 42 (A): H 7.703 7.703 7.590 0.113 RESID 43 (L): C 176.663 176.663 178.114 -1.451 RESID 43 (L): CA 55.701 55.701 56.900 -1.199 RESID 44 (S): N 109.630 109.630 111.897 -2.267 RESID 44 (S): C 174.789 174.789 174.442 0.347 RESID 44 (S): CA 57.060 57.060 57.208 -0.148 RESID 44 (S): CB 62.801 62.801 62.391 0.410 RESID 44 (S): H 7.083 7.083 7.581 -0.498 RESID 45 (E): N 125.573 125.573 122.296 3.277 RESID 45 (E): C 178.209 178.209 177.137 1.072 RESID 45 (E): CA 57.828 57.828 57.566 0.262 RESID 45 (E): CB 28.286 28.286 29.421 -1.135 RESID 45 (E): H 7.005 7.005 7.115 -0.110 RESID 46 (G): N 115.883 115.883 111.272 4.611 RESID 46 (G): C 174.335 174.335 174.273 0.062 RESID 46 (G): CA 45.438 45.438 44.936 0.502 RESID 46 (G): H 9.218 9.218 8.440 0.778 RESID 47 (A): N 120.289 120.289 124.874 -4.585 RESID 47 (A): C 178.457 178.457 177.259 1.198 RESID 47 (A): CA 52.699 52.699 52.023 0.676 RESID 47 (A): CB 19.300 19.300 19.430 -0.130 RESID 47 (A): H 7.425 7.425 7.501 -0.076 RESID 48 (T): N 109.456 109.456 116.203 -6.747 RESID 48 (T): C 174.625 174.625 174.555 0.070 RESID 48 (T): CA 59.497 59.497 60.379 -0.882 RESID 48 (T): CB 68.913 68.913 68.282 0.631 RESID 48 (T): H 8.714 8.714 8.092 0.622 RESID 49 (P): C 176.943 176.943 178.624 -1.681 RESID 49 (P): CA 66.751 66.751 66.332 0.419 RESID 49 (P): CB 29.736 29.736 31.661 -1.925 RESID 50 (Q): N 116.430 116.430 117.176 -0.746 RESID 50 (Q): C 178.919 178.919 177.833 1.086 RESID 50 (Q): CA 59.693 59.693 59.205 0.489 RESID 50 (Q): CB 28.084 28.084 28.340 -0.256 RESID 50 (Q): H 8.343 8.343 8.006 0.337 RESID 51 (D): N 120.777 120.777 120.304 0.473 RESID 51 (D): C 178.224 178.224 179.000 -0.776 RESID 51 (D): CA 57.243 57.243 57.226 0.017 RESID 51 (D): CB 40.659 40.659 40.501 0.158 RESID 51 (D): H 7.911 7.911 7.601 0.310 RESID 52 (L): N 120.348 120.348 119.330 1.018 RESID 52 (L): C 178.982 178.982 178.897 0.085 RESID 52 (L): CA 57.719 57.719 57.975 -0.256 RESID 52 (L): CB 39.370 39.370 41.785 -2.415 RESID 52 (L): H 8.047 8.047 8.361 -0.314 RESID 53 (N): N 118.184 118.184 117.293 0.891 RESID 53 (N): C 178.149 178.149 177.483 0.666 RESID 53 (N): CA 56.040 56.040 55.849 0.192 RESID 53 (N): CB 36.716 36.716 37.337 -0.621 RESID 53 (N): H 8.598 8.598 8.443 0.155 RESID 54 (T): N 120.221 120.221 118.357 1.864 RESID 54 (T): C 177.093 177.093 176.832 0.261 RESID 54 (T): CA 66.747 66.747 66.656 0.091 RESID 54 (T): CB 67.605 67.605 68.535 -0.930 RESID 54 (T): H 8.376 8.376 7.997 0.379 RESID 55 (M): N 120.351 120.351 120.010 0.341 RESID 55 (M): C 179.471 179.471 178.816 0.655 RESID 55 (M): CA 59.922 59.922 57.566 2.356 RESID 55 (M): CB 32.091 32.091 31.792 0.299 RESID 55 (M): H 7.899 7.899 8.007 -0.108 RESID 56 (L): N 121.056 121.056 119.847 1.209 RESID 56 (L): C 178.977 178.977 179.472 -0.495 RESID 56 (L): CA 57.792 57.792 58.050 -0.258 RESID 56 (L): CB 40.223 40.223 41.609 -1.386 RESID 56 (L): H 8.531 8.531 8.090 0.441 RESID 57 (N): N 116.462 116.462 117.727 -1.265 RESID 57 (N): C 177.102 177.102 177.898 -0.796 RESID 57 (N): CA 54.773 54.773 56.409 -1.636 RESID 57 (N): CB 37.592 37.592 38.619 -1.027 RESID 57 (N): H 8.376 8.376 8.629 -0.253 RESID 58 (T): N 111.759 111.759 114.095 -2.336 RESID 58 (T): C 174.958 174.958 176.006 -1.048 RESID 58 (T): CA 63.640 63.640 64.828 -1.188 RESID 58 (T): CB 69.069 69.069 69.114 -0.045 RESID 58 (T): H 7.485 7.485 7.835 -0.350 RESID 59 (V): N 120.111 120.111 115.302 4.809 RESID 59 (V): C 175.994 175.994 176.427 -0.433 RESID 59 (V): CA 62.564 62.564 60.339 2.225 RESID 59 (V): CB 30.523 30.523 31.787 -1.264 RESID 59 (V): H 7.304 7.304 7.539 -0.235 RESID 60 (G): N 113.268 113.268 110.633 2.635 RESID 60 (G): C 174.472 174.472 175.271 -0.799 RESID 60 (G): CA 44.892 44.892 47.248 -2.357 RESID 60 (G): H 8.192 8.192 7.536 0.656 RESID 61 (G): N 108.982 108.982 107.907 1.075 RESID 61 (G): C 173.931 173.931 175.326 -1.395 RESID 61 (G): CA 44.891 44.891 45.863 -0.972 RESID 61 (G): H 8.208 8.208 8.252 -0.044 RESID 62 (H): N 119.366 119.366 123.138 -3.772 RESID 62 (H): CA 55.375 55.375 55.542 -0.167 RESID 62 (H): CB 28.338 28.338 27.809 0.529 RESID 62 (H): H 8.250 8.250 7.597 0.653 RESID 63 (Q): N 120.109 120.109 124.224 -4.115 RESID 63 (Q): C 178.616 178.616 176.877 1.739 RESID 63 (Q): CA 60.120 60.120 59.302 0.818 RESID 63 (Q): CB 27.520 27.520 28.608 -1.088 RESID 63 (Q): H 8.314 8.314 7.957 0.357 RESID 64 (A): N 122.074 122.074 122.818 -0.744 RESID 64 (A): C 180.645 180.645 179.166 1.479 RESID 64 (A): CA 54.781 54.781 54.619 0.162 RESID 64 (A): CB 16.830 16.830 17.674 -0.844 RESID 64 (A): H 8.641 8.641 8.415 0.226 RESID 65 (A): N 122.037 122.037 120.005 2.032 RESID 65 (A): C 179.165 179.165 179.242 -0.077 RESID 65 (A): CA 54.300 54.300 54.766 -0.466 RESID 65 (A): CB 17.403 17.403 18.353 -0.950 RESID 65 (A): H 7.947 7.947 8.072 -0.125 RESID 66 (M): N 115.905 115.905 117.827 -1.922 RESID 66 (M): C 179.427 179.427 179.012 0.415 RESID 66 (M): CA 56.210 56.210 57.217 -1.007 RESID 66 (M): CB 29.680 29.680 31.227 -1.548 RESID 66 (M): H 8.328 8.328 8.545 -0.217 RESID 67 (Q): N 120.620 120.620 119.138 1.482 RESID 67 (Q): C 178.381 178.381 178.275 0.106 RESID 67 (Q): CA 58.494 58.494 58.887 -0.393 RESID 67 (Q): CB 26.902 26.902 28.076 -1.174 RESID 67 (Q): H 8.177 8.177 8.210 -0.033 RESID 68 (M): N 119.708 119.708 120.575 -0.867 RESID 68 (M): C 179.669 179.669 178.346 1.323 RESID 68 (M): CA 58.422 58.422 57.896 0.526 RESID 68 (M): CB 31.717 31.717 32.345 -0.628 RESID 68 (M): H 7.565 7.565 7.655 -0.090 RESID 69 (L): N 123.233 123.233 119.750 3.483 RESID 69 (L): C 178.454 178.454 178.851 -0.397 RESID 69 (L): CA 58.509 58.509 57.963 0.546 RESID 69 (L): CB 40.712 40.712 41.174 -0.462 RESID 69 (L): H 8.292 8.292 8.392 -0.100 RESID 70 (K): N 119.545 119.545 120.325 -0.780 RESID 70 (K): C 178.891 178.891 178.613 0.278 RESID 70 (K): CA 59.369 59.369 60.088 -0.719 RESID 70 (K): CB 30.800 30.800 32.297 -1.497 RESID 70 (K): H 8.309 8.309 8.352 -0.043 RESID 71 (E): N 119.052 119.052 118.139 0.913 RESID 71 (E): C 179.463 179.463 179.259 0.204 RESID 71 (E): CA 59.085 59.085 59.392 -0.308 RESID 71 (E): CB 28.395 28.395 29.587 -1.192 RESID 71 (E): H 8.167 8.167 7.966 0.201 RESID 72 (T): N 117.959 117.959 117.752 0.207 RESID 72 (T): C 175.916 175.916 176.376 -0.460 RESID 72 (T): CA 66.929 66.929 67.247 -0.318 RESID 72 (T): CB 68.245 68.245 68.957 -0.712 RESID 72 (T): H 7.798 7.798 7.723 0.075 RESID 73 (I): N 122.304 122.304 122.206 0.098 RESID 73 (I): C 176.862 176.862 177.705 -0.843 RESID 73 (I): CA 65.578 65.578 65.736 -0.158 RESID 73 (I): CB 37.005 37.005 37.870 -0.865 RESID 73 (I): H 8.264 8.264 8.592 -0.328 RESID 74 (N): N 116.969 116.969 117.698 -0.729 RESID 74 (N): C 178.642 178.642 177.567 1.075 RESID 74 (N): CA 55.608 55.608 56.049 -0.441 RESID 74 (N): CB 36.993 36.993 37.650 -0.657 RESID 74 (N): H 8.168 8.168 8.617 -0.449 RESID 75 (E): N 122.119 122.119 120.891 1.228 RESID 75 (E): C 179.549 179.549 178.668 0.881 RESID 75 (E): CA 58.922 58.922 59.303 -0.381 RESID 75 (E): CB 28.408 28.408 29.451 -1.043 RESID 75 (E): H 7.917 7.917 7.928 -0.011 RESID 76 (E): N 120.864 120.864 119.161 1.703 RESID 76 (E): C 179.419 179.419 178.476 0.943 RESID 76 (E): CA 57.666 57.666 58.265 -0.599 RESID 76 (E): CB 26.090 26.090 28.126 -2.036 RESID 76 (E): H 8.093 8.093 8.123 -0.030 RESID 77 (A): N 124.313 124.313 121.283 3.030 RESID 77 (A): C 178.886 178.886 179.552 -0.666 RESID 77 (A): CA 54.409 54.409 54.878 -0.469 RESID 77 (A): CB 16.646 16.646 17.948 -1.302 RESID 77 (A): H 8.252 8.252 7.878 0.374 RESID 78 (A): N 119.677 119.677 120.700 -1.023 RESID 78 (A): C 181.363 181.363 179.882 1.481 RESID 78 (A): CA 54.216 54.216 54.534 -0.318 RESID 78 (A): CB 16.780 16.780 18.402 -1.622 RESID 78 (A): H 7.448 7.448 7.660 -0.212 RESID 79 (E): N 121.439 121.439 118.626 2.813 RESID 79 (E): C 178.435 178.435 178.591 -0.156 RESID 79 (E): CA 58.108 58.108 58.751 -0.643 RESID 79 (E): CB 28.086 28.086 29.307 -1.221 RESID 79 (E): H 7.703 7.703 7.683 0.020 RESID 80 (W): N 121.542 121.542 122.897 -1.355 RESID 80 (W): C 179.638 179.638 177.645 1.993 RESID 80 (W): CA 61.332 61.332 60.720 0.612 RESID 80 (W): CB 28.839 28.839 29.786 -0.947 RESID 80 (W): H 8.403 8.403 8.809 -0.406 RESID 81 (D): N 120.032 120.032 118.086 1.946 RESID 81 (D): C 178.560 178.560 178.245 0.315 RESID 81 (D): CA 57.136 57.136 56.614 0.522 RESID 81 (D): CB 38.998 38.998 39.666 -0.668 RESID 81 (D): H 8.160 8.160 8.334 -0.174 RESID 82 (R): N 121.010 121.010 119.516 1.494 RESID 82 (R): C 178.218 178.218 178.199 0.019 RESID 82 (R): CA 58.773 58.773 57.804 0.969 RESID 82 (R): CB 29.634 29.634 29.922 -0.288 RESID 82 (R): H 7.773 7.773 7.394 0.379 RESID 83 (L): N 117.073 117.073 117.946 -0.873 RESID 83 (L): C 176.303 176.303 177.450 -1.147 RESID 83 (L): CA 54.728 54.728 56.060 -1.332 RESID 83 (L): CB 41.595 41.595 42.643 -1.048 RESID 83 (L): H 7.524 7.524 7.812 -0.288 RESID 84 (H): N 117.332 117.332 115.655 1.677 RESID 84 (H): CA 52.667 52.667 52.721 -0.054 RESID 84 (H): CB 26.492 26.492 29.138 -2.646 RESID 84 (H): H 7.605 7.605 7.760 -0.155 RESID 85 (P): C 177.121 177.121 176.865 0.256 RESID 85 (P): CA 62.693 62.693 62.679 0.014 RESID 85 (P): CB 30.970 30.970 32.351 -1.381 RESID 86 (V): N 121.026 121.026 121.844 -0.818 RESID 86 (V): C 176.285 176.285 175.009 1.276 RESID 86 (V): CA 61.702 61.702 62.815 -1.113 RESID 86 (V): CB 31.980 31.980 31.940 0.040 RESID 86 (V): H 8.128 8.128 8.169 -0.041 RESID 87 (H): N 125.331 125.331 125.590 -0.259 RESID 87 (H): CA 55.413 55.413 55.808 -0.395 RESID 87 (H): CB 29.192 29.192 31.296 -2.104 RESID 87 (H): H 8.764 8.764 8.529 0.235 RESID 88 (A): N 127.669 127.669 129.472 -1.803 RESID 88 (A): C 177.486 177.486 177.521 -0.035 RESID 88 (A): CA 51.838 51.838 52.337 -0.499 RESID 88 (A): CB 18.382 18.382 19.146 -0.764 RESID 88 (A): H 8.390 8.390 8.375 0.015 RESID 89 (G): N 109.329 109.329 107.648 1.681 RESID 89 (G): C 171.236 171.236 173.213 -1.977 RESID 89 (G): CA 43.948 43.948 44.048 -0.100 RESID 89 (G): H 7.941 7.941 7.104 0.837 RESID 90 (P): C 176.958 176.958 176.167 0.791 RESID 90 (P): CA 62.511 62.511 62.622 -0.111 RESID 90 (P): CB 31.228 31.228 32.359 -1.131 RESID 91 (I): N 122.182 122.182 122.029 0.153 RESID 91 (I): C 175.783 175.783 176.145 -0.362 RESID 91 (I): CA 59.715 59.715 59.740 -0.025 RESID 91 (I): CB 37.690 37.690 37.882 -0.192 RESID 91 (I): H 8.241 8.241 8.208 0.033 RESID 92 (A): N 130.752 130.752 130.656 0.096 RESID 92 (A): C 175.049 175.049 176.947 -1.898 RESID 92 (A): CA 50.053 50.053 50.910 -0.857 RESID 92 (A): CB 17.025 17.025 18.487 -1.462 RESID 92 (A): H 8.263 8.263 8.370 -0.107 RESID 93 (P): C 178.175 178.175 177.178 0.997 RESID 93 (P): CA 63.531 63.531 64.450 -0.919 RESID 93 (P): CB 30.598 30.598 31.843 -1.245 RESID 94 (G): N 112.274 112.274 103.895 8.379 RESID 94 (G): C 174.269 174.269 173.801 0.468 RESID 94 (G): CA 44.950 44.950 44.894 0.056 RESID 94 (G): H 8.613 8.613 8.096 0.517 RESID 95 (Q): N 120.049 120.049 118.511 1.538 RESID 95 (Q): C 175.195 175.195 174.960 0.235 RESID 95 (Q): CA 54.181 54.181 54.427 -0.246 RESID 95 (Q): CB 28.964 28.964 30.662 -1.698 RESID 95 (Q): H 7.788 7.788 7.786 0.002 RESID 96 (M): N 121.542 121.542 120.450 1.092 RESID 96 (M): C 176.075 176.075 175.034 1.041 RESID 96 (M): CA 54.302 54.302 53.710 0.592 RESID 96 (M): CB 33.487 33.487 34.832 -1.345 RESID 96 (M): H 8.414 8.414 8.426 -0.012 RESID 97 (R): N 123.895 123.895 124.927 -1.032 RESID 97 (R): C 174.886 174.886 175.396 -0.510 RESID 97 (R): CA 54.851 54.851 56.272 -1.421 RESID 97 (R): CB 29.102 29.102 30.748 -1.646 RESID 97 (R): H 8.668 8.668 8.386 0.282 RESID 98 (E): N 123.454 123.454 123.509 -0.055 RESID 98 (E): C 174.698 174.698 175.293 -0.595 RESID 98 (E): CA 53.934 53.934 54.740 -0.806 RESID 98 (E): CB 28.870 28.870 29.410 -0.540 RESID 98 (E): H 8.640 8.640 8.766 -0.126 RESID 99 (P): C 177.310 177.310 176.232 1.078 RESID 99 (P): CA 62.255 62.255 62.059 0.196 RESID 100 (R): N 122.249 122.249 122.379 -0.130 RESID 100 (R): C 178.541 178.541 178.042 0.499 RESID 100 (R): CA 52.791 52.791 54.147 -1.356 RESID 100 (R): CB 29.651 29.651 31.860 -2.208 RESID 100 (R): H 9.705 9.705 8.505 1.200 RESID 101 (G): N 117.171 117.171 108.625 8.546 RESID 101 (G): C 176.082 176.082 176.047 0.035 RESID 101 (G): CA 47.978 47.978 47.546 0.432 RESID 101 (G): H 11.576 11.576 9.319 2.257 RESID 102 (S): N 115.107 115.107 115.982 -0.875 RESID 102 (S): C 176.928 176.928 176.058 0.870 RESID 102 (S): CA 60.505 60.505 61.417 -0.912 RESID 102 (S): CB 61.273 61.273 62.432 -1.159 RESID 102 (S): H 9.200 9.200 8.488 0.712 RESID 103 (D): N 123.327 123.327 122.901 0.426 RESID 103 (D): C 179.792 179.792 178.017 1.775 RESID 103 (D): CA 56.436 56.436 57.166 -0.730 RESID 103 (D): CB 40.660 40.660 40.403 0.257 RESID 103 (D): H 7.313 7.313 7.388 -0.075 RESID 104 (I): N 126.089 126.089 119.001 7.088 RESID 104 (I): C 172.708 172.708 176.521 -3.813 RESID 104 (I): CA 65.268 65.268 64.015 1.253 RESID 104 (I): CB 35.733 35.733 37.438 -1.705 RESID 104 (I): H 7.376 7.376 7.447 -0.071 RESID 105 (A): N 112.574 112.574 118.260 -5.686 RESID 105 (A): C 177.245 177.245 177.575 -0.330 RESID 105 (A): CA 50.158 50.158 51.636 -1.478 RESID 105 (A): CB 17.583 17.583 19.136 -1.553 RESID 105 (A): H 6.905 6.905 7.555 -0.650 RESID 106 (G): N 102.545 102.545 106.864 -4.319 RESID 106 (G): C 173.806 173.806 175.571 -1.765 RESID 106 (G): CA 44.935 44.935 45.747 -0.812 RESID 106 (G): H 6.901 6.901 7.266 -0.365 RESID 107 (T): N 113.545 113.545 114.966 -1.421 RESID 107 (T): C 176.994 176.994 175.597 1.397 RESID 107 (T): CA 63.491 63.491 64.863 -1.372 RESID 107 (T): CB 68.163 68.163 68.930 -0.767 RESID 107 (T): H 8.167 8.167 7.951 0.216 RESID 108 (T): N 106.587 106.587 115.942 -9.355 RESID 108 (T): C 173.286 173.286 173.234 0.052 RESID 108 (T): CA 60.644 60.644 62.572 -1.929 RESID 108 (T): CB 68.841 68.841 69.743 -0.902 RESID 108 (T): H 7.078 7.078 7.642 -0.564 RESID 109 (S): N 112.545 112.545 116.102 -3.557 RESID 109 (S): C 174.072 174.072 173.334 0.738 RESID 109 (S): CA 53.759 53.759 56.599 -2.840 RESID 109 (S): CB 65.925 65.925 65.979 -0.054 RESID 109 (S): H 7.063 7.063 7.701 -0.638 RESID 110 (T): N 113.000 113.000 115.482 -2.482 RESID 110 (T): C 175.876 175.876 175.541 0.335 RESID 110 (T): CA 59.109 59.109 60.870 -1.761 RESID 110 (T): CB 70.769 70.769 71.168 -0.399 RESID 110 (T): H 8.787 8.787 8.163 0.624 RESID 111 (L): N 122.955 122.955 125.421 -2.466 RESID 111 (L): C 178.190 178.190 178.665 -0.475 RESID 111 (L): CA 57.509 57.509 58.233 -0.724 RESID 111 (L): CB 39.984 39.984 41.357 -1.373 RESID 111 (L): H 8.744 8.744 8.744 -0.000 RESID 112 (Q): N 116.038 116.038 118.053 -2.015 RESID 112 (Q): C 179.694 179.694 178.473 1.221 RESID 112 (Q): CA 59.104 59.104 59.450 -0.346 RESID 112 (Q): CB 26.831 26.831 27.441 -0.610 RESID 112 (Q): H 8.087 8.087 8.783 -0.696 RESID 113 (E): N 121.141 121.141 119.506 1.635 RESID 113 (E): C 177.739 177.739 178.927 -1.188 RESID 113 (E): CA 58.363 58.363 59.188 -0.825 RESID 113 (E): CB 28.268 28.268 28.905 -0.637 RESID 113 (E): H 7.597 7.597 8.538 -0.941 RESID 114 (Q): N 118.191 118.191 119.348 -1.157 RESID 114 (Q): C 178.242 178.242 178.655 -0.413 RESID 114 (Q): CA 59.584 59.584 59.455 0.129 RESID 114 (Q): CB 26.944 26.944 28.947 -2.003 RESID 114 (Q): H 7.939 7.939 8.160 -0.221 RESID 115 (I): N 118.450 118.450 120.055 -1.605 RESID 115 (I): C 179.560 179.560 178.187 1.373 RESID 115 (I): CA 65.128 65.128 64.970 0.158 RESID 115 (I): CB 37.374 37.374 37.695 -0.321 RESID 115 (I): H 8.568 8.568 8.666 -0.098 RESID 116 (G): N 111.333 111.333 108.304 3.029 RESID 116 (G): C 176.068 176.068 175.577 0.491 RESID 116 (G): CA 46.753 46.753 46.828 -0.075 RESID 116 (G): H 8.096 8.096 8.123 -0.027 RESID 117 (W): N 121.898 121.898 121.004 0.894 RESID 117 (W): C 178.922 178.922 178.273 0.649 RESID 117 (W): CA 61.621 61.621 58.600 3.021 RESID 117 (W): CB 26.857 26.857 29.479 -2.622 RESID 117 (W): H 8.209 8.209 7.794 0.415 RESID 118 (M): N 116.542 116.542 117.834 -1.292 RESID 118 (M): C 177.388 177.388 177.366 0.022 RESID 118 (M): CA 59.236 59.236 57.858 1.378 RESID 118 (M): CB 33.926 33.926 32.615 1.311 RESID 118 (M): H 8.444 8.444 8.376 0.068 RESID 119 (T): N 105.059 105.059 108.521 -3.462 RESID 119 (T): C 173.698 173.698 174.459 -0.761 RESID 119 (T): CA 60.733 60.733 61.782 -1.049 RESID 119 (T): CB 69.513 69.513 69.367 0.146 RESID 119 (T): H 7.846 7.846 7.828 0.018 RESID 120 (H): N 123.771 123.771 123.534 0.237 RESID 120 (H): CA 56.833 56.833 56.474 0.359 RESID 120 (H): CB 28.064 28.064 31.108 -3.044 RESID 120 (H): H 7.164 7.164 7.716 -0.552 RESID 121 (N): N 119.903 119.903 119.439 0.464 RESID 121 (N): C 172.676 172.676 173.147 -0.471 RESID 121 (N): CA 48.856 48.856 49.956 -1.100 RESID 121 (N): CB 39.097 39.097 38.444 0.653 RESID 121 (N): H 7.343 7.343 7.513 -0.170 RESID 123 (P): C 177.534 177.534 176.294 1.240 RESID 123 (P): CA 63.741 63.741 63.238 0.503 RESID 123 (P): CB 31.775 31.775 32.233 -0.458 RESID 124 (I): N 122.849 122.849 122.372 0.477 RESID 124 (I): C 176.283 176.283 174.718 1.565 RESID 124 (I): CA 58.730 58.730 58.134 0.596 RESID 124 (I): CB 37.233 37.233 38.479 -1.246 RESID 124 (I): H 8.169 8.169 8.586 -0.417 RESID 125 (P): C 176.868 176.868 177.481 -0.613 RESID 125 (P): CA 62.385 62.385 61.970 0.415 RESID 125 (P): CB 27.782 27.782 29.802 -2.020 RESID 126 (V): N 116.294 116.294 118.802 -2.508 RESID 126 (V): C 176.590 176.590 177.127 -0.537 RESID 126 (V): CA 65.363 65.363 65.965 -0.602 RESID 126 (V): CB 29.835 29.835 30.840 -1.005 RESID 126 (V): H 8.970 8.970 8.095 0.875 RESID 127 (G): N 106.447 106.447 108.169 -1.722 RESID 127 (G): C 174.703 174.703 175.644 -0.941 RESID 127 (G): CA 46.749 46.749 47.310 -0.561 RESID 127 (G): H 7.652 7.652 8.490 -0.838 RESID 128 (E): N 121.623 121.623 122.118 -0.495 RESID 128 (E): C 179.564 179.564 178.953 0.611 RESID 128 (E): CA 57.803 57.803 59.114 -1.311 RESID 128 (E): CB 28.431 28.431 29.444 -1.012 RESID 128 (E): H 7.487 7.487 7.513 -0.026 RESID 129 (I): N 121.512 121.512 120.331 1.181 RESID 129 (I): C 176.160 176.160 177.292 -1.132 RESID 129 (I): CA 64.812 64.812 65.009 -0.197 RESID 129 (I): CB 37.048 37.048 37.569 -0.520 RESID 129 (I): H 7.989 7.989 8.015 -0.026 RESID 130 (Y): N 117.173 117.173 119.445 -2.272 RESID 130 (Y): C 178.253 178.253 177.107 1.146 RESID 130 (Y): CA 55.781 55.781 59.843 -4.062 RESID 130 (Y): CB 35.821 35.821 37.794 -1.974 RESID 130 (Y): H 7.165 7.165 7.640 -0.475 RESID 131 (K): N 116.783 116.783 119.439 -2.656 RESID 131 (K): C 177.704 177.704 178.611 -0.907 RESID 131 (K): CA 59.987 59.987 59.745 0.242 RESID 131 (K): CB 31.065 31.065 32.165 -1.100 RESID 131 (K): H 7.893 7.893 7.812 0.081 RESID 132 (R): N 118.109 118.109 119.640 -1.531 RESID 132 (R): C 179.163 179.163 178.795 0.368 RESID 132 (R): CA 59.443 59.443 59.632 -0.189 RESID 132 (R): CB 28.311 28.311 30.020 -1.709 RESID 132 (R): H 7.444 7.444 7.779 -0.335 RESID 133 (W): N 122.208 122.208 118.544 3.664 RESID 133 (W): C 178.412 178.412 178.940 -0.528 RESID 133 (W): CA 57.982 57.982 58.877 -0.895 RESID 133 (W): CB 28.473 28.473 28.600 -0.127 RESID 133 (W): H 7.848 7.848 7.554 0.294 RESID 134 (I): N 119.377 119.377 120.027 -0.650 RESID 134 (I): C 178.229 178.229 178.293 -0.064 RESID 134 (I): CA 64.967 64.967 65.812 -0.845 RESID 134 (I): CB 36.899 36.899 37.499 -0.600 RESID 134 (I): H 8.366 8.366 7.928 0.438 RESID 135 (I): N 121.583 121.583 120.175 1.408 RESID 135 (I): C 178.458 178.458 178.110 0.348 RESID 135 (I): CA 65.759 65.759 65.572 0.187 RESID 135 (I): CB 36.560 36.560 37.625 -1.065 RESID 135 (I): H 8.721 8.721 8.163 0.558 RESID 136 (L): N 122.910 122.910 120.142 2.768 RESID 136 (L): C 180.667 180.667 179.494 1.173 RESID 136 (L): CA 58.390 58.390 58.225 0.165 RESID 136 (L): CB 40.278 40.278 40.585 -0.307 RESID 136 (L): H 8.195 8.195 8.332 -0.137 RESID 137 (G): N 108.295 108.295 107.149 1.146 RESID 137 (G): C 175.559 175.559 176.423 -0.864 RESID 137 (G): CA 47.061 47.061 47.138 -0.077 RESID 137 (G): H 8.105 8.105 8.038 0.067 RESID 138 (L): N 123.082 123.082 122.595 0.487 RESID 138 (L): C 178.850 178.850 178.691 0.159 RESID 138 (L): CA 57.568 57.568 57.783 -0.215 RESID 138 (L): CB 40.986 40.986 41.560 -0.574 RESID 138 (L): H 9.333 9.333 8.349 0.984 RESID 139 (N): N 117.938 117.938 117.664 0.274 RESID 139 (N): C 177.742 177.742 177.554 0.188 RESID 139 (N): CA 56.583 56.583 56.341 0.242 RESID 139 (N): CB 38.574 38.574 38.179 0.395 RESID 139 (N): H 8.607 8.607 8.362 0.245 RESID 140 (K): N 119.634 119.634 119.989 -0.355 RESID 140 (K): C 178.941 178.941 179.221 -0.280 RESID 140 (K): CA 59.532 59.532 59.510 0.022 RESID 140 (K): CB 31.590 31.590 32.432 -0.842 RESID 140 (K): H 7.489 7.489 7.591 -0.102 RESID 141 (I): N 120.495 120.495 120.291 0.204 RESID 141 (I): C 178.242 178.242 177.804 0.438 RESID 141 (I): CA 64.715 64.715 65.476 -0.761 RESID 141 (I): CB 37.361 37.361 37.921 -0.560 RESID 141 (I): H 7.820 7.820 7.971 -0.151 RESID 142 (V): N 118.963 118.963 118.587 0.376 RESID 142 (V): C 178.837 178.837 177.966 0.871 RESID 142 (V): CA 65.102 65.102 65.966 -0.864 RESID 142 (V): CB 30.802 30.802 31.334 -0.532 RESID 142 (V): H 8.420 8.420 8.211 0.209 RESID 143 (R): N 118.110 118.110 118.997 -0.887 RESID 143 (R): C 177.905 177.905 178.424 -0.519 RESID 143 (R): CA 58.020 58.020 58.803 -0.783 RESID 143 (R): CB 29.103 29.103 30.401 -1.298 RESID 143 (R): H 7.513 7.513 8.069 -0.556 RESID 144 (M): N 118.063 118.063 116.490 1.573 RESID 144 (M): CA 57.002 57.002 57.941 -0.939 RESID 144 (M): CB 31.937 31.937 33.512 -1.575 RESID 144 (M): H 7.708 7.708 7.559 0.149 RESID 150 (I): C 175.950 175.950 176.919 -0.969 RESID 150 (I): CA 54.937 54.937 63.693 -8.756 RESID 151 (L): N 121.739 121.739 119.739 2.000 RESID 151 (L): C 179.081 179.081 177.470 1.611 RESID 151 (L): CA 57.887 57.887 57.275 0.612 RESID 151 (L): CB 40.276 40.276 42.067 -1.791 RESID 151 (L): H 8.088 8.088 7.983 0.105 RESID 152 (D): N 116.919 116.919 116.970 -0.051 RESID 152 (D): CA 54.733 54.733 53.343 1.390 RESID 152 (D): CB 37.577 37.577 41.429 -3.853 RESID 152 (D): H 8.280 8.280 7.848 0.432 RESID 154 (R): C 175.767 175.767 175.218 0.549 RESID 154 (R): CA 53.765 53.765 54.422 -0.657 RESID 154 (R): CB 31.828 31.828 33.465 -1.637 RESID 155 (Q): N 127.597 127.597 126.199 1.398 RESID 155 (Q): C 177.138 177.138 175.275 1.863 RESID 155 (Q): CA 55.402 55.402 55.962 -0.561 RESID 155 (Q): CB 26.369 26.369 29.526 -3.156 RESID 155 (Q): H 7.702 7.702 7.786 -0.084 RESID 156 (G): N 116.971 116.971 112.683 4.288 RESID 156 (G): C 173.487 173.487 175.023 -1.536 RESID 156 (G): CA 44.620 44.620 43.046 1.574 RESID 156 (G): H 9.766 9.766 8.503 1.263 RESID 157 (P): C 177.024 177.024 176.981 0.043 RESID 157 (P): CA 65.236 65.236 64.690 0.546 RESID 158 (K): N 115.398 115.398 114.062 1.336 RESID 158 (K): C 175.647 175.647 175.806 -0.159 RESID 158 (K): CA 53.552 53.552 55.010 -1.458 RESID 158 (K): CB 31.288 31.288 32.880 -1.592 RESID 158 (K): H 8.449 8.449 7.939 0.510 RESID 159 (E): N 126.015 126.015 123.197 2.818 RESID 159 (E): C 174.613 174.613 174.894 -0.281 RESID 159 (E): CA 53.094 53.094 53.670 -0.576 RESID 159 (E): CB 30.960 30.960 29.352 1.608 RESID 159 (E): H 6.965 6.965 7.580 -0.616 RESID 160 (P): C 177.549 177.549 177.264 0.285 RESID 160 (P): CA 62.981 62.981 63.198 -0.217 RESID 160 (P): CB 31.569 31.569 32.194 -0.625 RESID 161 (F): N 128.330 128.330 125.458 2.872 RESID 161 (F): C 176.802 176.802 177.207 -0.405 RESID 161 (F): CA 62.509 62.509 62.294 0.215 RESID 161 (F): CB 38.425 38.425 39.739 -1.314 RESID 161 (F): H 9.365 9.365 9.151 0.214 RESID 162 (R): N 115.935 115.935 118.883 -2.948 RESID 162 (R): C 177.306 177.306 177.324 -0.018 RESID 162 (R): CA 59.309 59.309 59.422 -0.113 RESID 162 (R): CB 28.973 28.973 29.611 -0.638 RESID 162 (R): H 8.955 8.955 8.511 0.444 RESID 163 (D): N 119.341 119.341 119.547 -0.206 RESID 163 (D): C 178.200 178.200 178.195 0.005 RESID 163 (D): CA 56.673 56.673 57.055 -0.382 RESID 163 (D): CB 39.404 39.404 40.483 -1.079 RESID 163 (D): H 6.915 6.915 7.715 -0.800 RESID 164 (Y): N 124.517 124.517 122.132 2.385 RESID 164 (Y): C 176.010 176.010 176.871 -0.861 RESID 164 (Y): CA 59.022 59.022 61.415 -2.393 RESID 164 (Y): CB 37.334 37.334 38.062 -0.728 RESID 164 (Y): H 7.449 7.449 7.601 -0.152 RESID 165 (V): N 120.308 120.308 119.079 1.229 RESID 165 (V): C 177.809 177.809 177.848 -0.039 RESID 165 (V): CA 66.119 66.119 66.918 -0.799 RESID 165 (V): CB 30.516 30.516 30.788 -0.272 RESID 165 (V): H 8.233 8.233 7.953 0.280 RESID 166 (D): N 118.556 118.556 119.045 -0.489 RESID 166 (D): C 178.967 178.967 178.648 0.319 RESID 166 (D): CA 57.397 57.397 57.384 0.013 RESID 166 (D): CB 40.402 40.402 40.681 -0.279 RESID 166 (D): H 7.477 7.477 7.754 -0.277 RESID 167 (R): N 119.305 119.305 119.094 0.211 RESID 167 (R): C 179.130 179.130 178.732 0.398 RESID 167 (R): CA 59.632 59.632 58.457 1.175 RESID 167 (R): CB 29.301 29.301 29.507 -0.206 RESID 167 (R): H 7.763 7.763 7.940 -0.177 RESID 168 (F): N 124.615 124.615 121.637 2.978 RESID 168 (F): CA 61.879 61.879 61.846 0.033 RESID 168 (F): H 8.964 8.964 8.598 0.366 RESID 193 (N): C 175.073 175.073 173.967 1.106 RESID 193 (N): CA 52.412 52.412 52.601 -0.189 RESID 193 (N): CB 37.527 37.527 39.608 -2.080 RESID 194 (A): N 124.930 124.930 121.968 2.962 RESID 194 (A): C 175.707 175.707 176.983 -1.276 RESID 194 (A): CA 51.299 51.299 51.973 -0.674 RESID 194 (A): CB 17.885 17.885 19.680 -1.794 RESID 194 (A): H 7.170 7.170 7.393 -0.223 RESID 195 (N): N 119.594 119.594 119.721 -0.127 RESID 195 (N): C 172.979 172.979 175.343 -2.364 RESID 195 (N): CA 50.967 50.967 52.130 -1.163 RESID 195 (N): CB 34.808 34.808 37.550 -2.742 RESID 195 (N): H 8.983 8.983 8.427 0.556 RESID 196 (P): C 178.957 178.957 178.192 0.765 RESID 196 (P): CA 66.313 66.313 66.060 0.253 RESID 196 (P): CB 31.188 31.188 31.807 -0.619 RESID 197 (D): N 115.874 115.874 117.557 -1.683 RESID 197 (D): C 179.114 179.114 178.210 0.904 RESID 197 (D): CA 56.882 56.882 56.566 0.316 RESID 197 (D): CB 40.320 40.320 40.608 -0.287 RESID 197 (D): H 7.625 7.625 9.120 -1.495 RESID 198 (C): N 116.924 116.924 119.411 -2.487 RESID 198 (C): C 176.465 176.465 176.065 0.400 RESID 198 (C): CA 63.169 63.169 61.799 1.370 RESID 198 (C): CB 27.167 27.167 28.217 -1.050 RESID 198 (C): H 8.464 8.464 8.119 0.345 RESID 199 (K): N 122.133 122.133 120.583 1.550 RESID 199 (K): C 178.115 178.115 178.278 -0.163 RESID 199 (K): CA 60.964 60.964 60.163 0.801 RESID 199 (K): CB 31.361 31.361 32.229 -0.868 RESID 199 (K): H 9.412 9.412 8.448 0.964 RESID 200 (T): N 113.262 113.262 115.054 -1.792 RESID 200 (T): C 176.415 176.415 176.416 -0.001 RESID 200 (T): CA 66.219 66.219 66.445 -0.226 RESID 200 (T): CB 68.297 68.297 68.479 -0.182 RESID 200 (T): H 7.494 7.494 7.599 -0.105 RESID 201 (I): N 122.732 122.732 120.353 2.379 RESID 201 (I): C 178.415 178.415 177.945 0.470 RESID 201 (I): CA 63.967 63.967 64.288 -0.321 RESID 201 (I): CB 37.242 37.242 37.780 -0.538 RESID 201 (I): H 6.728 6.728 7.099 -0.371 RESID 202 (L): N 119.251 119.251 120.368 -1.117 RESID 202 (L): C 180.658 180.658 179.052 1.606 RESID 202 (L): CA 57.064 57.064 57.687 -0.623 RESID 202 (L): CB 40.987 40.987 41.420 -0.433 RESID 202 (L): H 8.385 8.385 8.458 -0.073 RESID 203 (K): N 119.240 119.240 119.325 -0.085 RESID 203 (K): C 178.347 178.347 176.957 1.390 RESID 203 (K): CA 58.297 58.297 57.303 0.994 RESID 203 (K): CB 30.704 30.704 32.153 -1.449 RESID 203 (K): H 8.395 8.395 8.443 -0.048 RESID 204 (A): N 120.584 120.584 120.979 -0.395 RESID 204 (A): C 178.811 178.811 177.588 1.223 RESID 204 (A): CA 52.939 52.939 51.728 1.211 RESID 204 (A): CB 17.462 17.462 19.224 -1.762 RESID 204 (A): H 7.115 7.115 7.405 -0.290 RESID 205 (L): N 118.684 118.684 120.081 -1.397 RESID 205 (L): C 178.468 178.468 177.806 0.662 RESID 205 (L): CA 55.890 55.890 54.046 1.844 RESID 205 (L): CB 41.404 41.404 42.782 -1.378 RESID 205 (L): H 7.352 7.352 7.185 0.167 RESID 206 (G): N 104.984 104.984 107.532 -2.548 RESID 206 (G): C 171.732 171.732 174.622 -2.890 RESID 206 (G): CA 43.912 43.912 44.179 -0.267 RESID 206 (G): H 7.381 7.381 8.409 -1.028 RESID 207 (P): C 178.227 178.227 177.666 0.561 RESID 207 (P): CA 63.017 63.017 63.825 -0.808 RESID 207 (P): CB 30.945 30.945 32.035 -1.089 RESID 208 (G): N 110.320 110.320 106.513 3.807 RESID 208 (G): C 174.622 174.622 173.527 1.095 RESID 208 (G): CA 44.911 44.911 44.426 0.485 RESID 208 (G): H 8.686 8.686 8.292 0.394 RESID 209 (A): N 123.707 123.707 125.772 -2.065 RESID 209 (A): C 177.737 177.737 177.635 0.102 RESID 209 (A): CA 52.003 52.003 52.352 -0.349 RESID 209 (A): CB 18.744 18.744 19.421 -0.677 RESID 209 (A): H 7.150 7.150 7.798 -0.648 RESID 210 (T): N 113.619 113.619 115.995 -2.376 RESID 210 (T): C 175.876 175.876 176.366 -0.490 RESID 210 (T): CA 60.024 60.024 60.685 -0.661 RESID 210 (T): CB 70.901 70.901 70.651 0.250 RESID 210 (T): H 8.527 8.527 8.003 0.524 RESID 211 (L): N 122.955 122.955 123.713 -0.758 RESID 211 (L): C 179.156 179.156 178.780 0.376 RESID 211 (L): CA 57.708 57.708 58.597 -0.889 RESID 211 (L): CB 40.105 40.105 41.469 -1.364 RESID 211 (L): H 8.744 8.744 8.688 0.056 RESID 212 (E): N 117.895 117.895 118.029 -0.134 RESID 212 (E): C 179.562 179.562 178.730 0.832 RESID 212 (E): CA 59.890 59.890 59.196 0.694 RESID 212 (E): CB 28.175 28.175 28.695 -0.520 RESID 212 (E): H 8.475 8.475 8.788 -0.313 RESID 213 (E): N 120.952 120.952 120.903 0.049 RESID 213 (E): C 180.145 180.145 178.922 1.223 RESID 213 (E): CA 58.972 58.972 58.995 -0.023 RESID 213 (E): CB 28.702 28.702 29.518 -0.816 RESID 213 (E): H 7.697 7.697 7.480 0.217 RESID 214 (M): N 120.336 120.336 118.663 1.673 RESID 214 (M): C 177.479 177.479 178.757 -1.278 RESID 214 (M): CA 59.799 59.799 59.797 0.002 RESID 214 (M): CB 32.189 32.189 32.739 -0.550 RESID 214 (M): H 8.425 8.425 8.316 0.109 RESID 215 (M): N 117.288 117.288 117.726 -0.438 RESID 215 (M): C 179.727 179.727 178.620 1.107 RESID 215 (M): CA 58.940 58.940 59.782 -0.842 RESID 215 (M): CB 31.779 31.779 32.408 -0.630 RESID 215 (M): H 8.724 8.724 8.479 0.245 RESID 216 (T): N 117.071 117.071 115.914 1.157 RESID 216 (T): C 176.723 176.723 177.175 -0.452 RESID 216 (T): CA 66.075 66.075 66.411 -0.336 RESID 216 (T): CB 68.086 68.086 68.464 -0.378 RESID 216 (T): H 8.249 8.249 7.946 0.303 RESID 217 (A): N 123.326 123.326 124.559 -1.233 RESID 217 (A): C 179.598 179.598 178.496 1.102 RESID 217 (A): CA 54.428 54.428 54.525 -0.097 RESID 217 (A): CB 18.026 18.026 18.481 -0.455 RESID 217 (A): H 7.888 7.888 8.123 -0.235 RESID 218 (C): N 111.345 111.345 116.298 -4.953 RESID 218 (C): C 175.569 175.569 173.969 1.600 RESID 218 (C): CA 59.945 59.945 58.206 1.738 RESID 218 (C): CB 27.627 27.627 28.269 -0.642 RESID 218 (C): H 7.323 7.323 7.714 -0.391 RESID 219 (Q): N 122.489 122.489 121.468 1.021 RESID 219 (Q): C 176.515 176.515 176.317 0.198 RESID 219 (Q): CA 57.867 57.867 57.270 0.597 RESID 219 (Q): CB 27.685 27.685 28.927 -1.242 RESID 219 (Q): H 7.449 7.449 7.420 0.029 RESID 220 (G): N 109.961 109.961 113.296 -3.335 RESID 220 (G): C 174.537 174.537 173.842 0.695 RESID 220 (G): CA 44.908 44.908 45.392 -0.484 RESID 220 (G): H 8.537 8.537 8.644 -0.107 N HA C CA CB H RESID 3 (V): -3.165 ----- 0.318 -0.555 -2.639 -0.077 RESID 4 (Q): -2.237 ----- 1.340 0.036 -0.706 -0.170 RESID 5 (N): 1.813 ----- -0.332 -3.160 -1.538 -0.030 RESID 6 (L): -3.811 ----- 0.523 0.185 0.069 -0.501 RESID 7 (Q): -1.685 ----- -0.408 0.045 -1.333 -1.384 RESID 8 (G): 2.429 ----- 0.170 -0.014 ----- 0.402 RESID 9 (Q): 1.083 ----- -0.353 -1.203 -0.427 -0.179 RESID 10 (M): -1.451 ----- -0.760 0.124 -0.399 -0.213 RESID 11 (V): 2.733 ----- -0.511 0.399 -0.734 0.060 RESID 12 (H): 2.582 ----- ----- 2.785 1.245 1.035 RESID 13 (Q): 2.081 ----- -0.919 -0.742 0.915 -0.290 RESID 14 (A): -1.848 ----- 0.153 -0.572 -1.542 -0.110 RESID 15 (I): -0.063 ----- -1.900 -0.225 -0.426 -0.256 RESID 16 (S): 0.569 ----- -0.177 -1.741 -0.582 -0.032 RESID 17 (P): ----- ----- 1.027 -0.249 -0.575 ----- RESID 18 (R): 0.106 ----- 0.993 -0.708 -0.303 -0.763 RESID 19 (T): 1.409 ----- -0.866 -0.585 -0.780 0.303 RESID 20 (L): -0.690 ----- -0.742 -0.264 -1.236 -0.573 RESID 21 (N): -1.342 ----- -0.202 -0.349 -0.175 0.173 RESID 22 (A): -1.225 ----- ----- -0.693 -0.778 -0.341 RESID 23 (W): ----- ----- -2.203 -2.135 ----- ----- RESID 24 (V): 0.240 ----- 0.173 0.145 0.003 0.103 RESID 25 (K): -3.428 ----- -0.126 -1.101 -1.685 0.081 RESID 26 (V): ----- ----- -0.627 -1.272 ----- ----- RESID 27 (V): 1.129 ----- 1.410 -0.863 ----- -0.194 RESID 28 (E): 1.263 ----- -0.549 -0.445 -0.536 0.624 RESID 29 (E): -2.128 ----- -0.327 -0.013 -0.330 0.004 RESID 30 (K): -4.032 ----- 1.044 0.958 1.567 0.020 RESID 31 (A): 0.087 ----- -2.858 -1.784 -1.383 0.511 RESID 32 (F): -0.283 ----- 0.277 3.031 -0.949 0.169 RESID 33 (S): -5.123 ----- -1.204 -1.474 -0.199 -0.335 RESID 34 (P): ----- ----- 0.077 0.248 -1.005 ----- RESID 35 (E): -0.163 ----- -1.330 -0.752 -0.162 -0.152 RESID 36 (V): -2.577 ----- -0.691 -1.772 -0.731 0.233 RESID 37 (I): -0.741 ----- 0.476 0.040 -1.483 -0.103 RESID 38 (P): ----- ----- 1.161 -0.993 -1.966 ----- RESID 39 (M): -0.693 ----- -0.988 0.017 -0.608 -0.555 RESID 40 (F): 0.246 ----- 1.595 -0.020 -1.401 -0.126 RESID 41 (S): -0.803 ----- -0.713 0.657 ----- 0.209 RESID 42 (A): -3.000 ----- 0.161 -0.448 -1.201 0.113 RESID 43 (L): ----- ----- -1.451 -1.199 ----- ----- RESID 44 (S): -2.267 ----- 0.347 -0.148 0.410 -0.498 RESID 45 (E): 3.277 ----- 1.072 0.262 -1.135 -0.110 RESID 46 (G): 4.611 ----- 0.062 0.502 ----- 0.778 RESID 47 (A): -4.585 ----- 1.198 0.676 -0.130 -0.076 RESID 48 (T): -6.747 ----- 0.070 -0.882 0.631 0.622 RESID 49 (P): ----- ----- -1.681 0.419 -1.925 ----- RESID 50 (Q): -0.746 ----- 1.086 0.489 -0.256 0.337 RESID 51 (D): 0.473 ----- -0.776 0.017 0.158 0.310 RESID 52 (L): 1.018 ----- 0.085 -0.256 -2.415 -0.314 RESID 53 (N): 0.891 ----- 0.666 0.192 -0.621 0.155 RESID 54 (T): 1.864 ----- 0.261 0.091 -0.930 0.379 RESID 55 (M): 0.341 ----- 0.655 2.356 0.299 -0.108 RESID 56 (L): 1.209 ----- -0.495 -0.258 -1.386 0.441 RESID 57 (N): -1.265 ----- -0.796 -1.636 -1.027 -0.253 RESID 58 (T): -2.336 ----- -1.048 -1.188 -0.045 -0.350 RESID 59 (V): 4.809 ----- -0.433 2.225 -1.264 -0.235 RESID 60 (G): 2.635 ----- -0.799 -2.357 ----- 0.656 RESID 61 (G): 1.075 ----- -1.395 -0.972 ----- -0.044 RESID 62 (H): -3.772 ----- ----- -0.167 0.529 0.653 RESID 63 (Q): -4.115 ----- 1.739 0.818 -1.088 0.357 RESID 64 (A): -0.744 ----- 1.479 0.162 -0.844 0.226 RESID 65 (A): 2.032 ----- -0.077 -0.466 -0.950 -0.125 RESID 66 (M): -1.922 ----- 0.415 -1.007 -1.548 -0.217 RESID 67 (Q): 1.482 ----- 0.106 -0.393 -1.174 -0.033 RESID 68 (M): -0.867 ----- 1.323 0.526 -0.628 -0.090 RESID 69 (L): 3.483 ----- -0.397 0.546 -0.462 -0.100 RESID 70 (K): -0.780 ----- 0.278 -0.719 -1.497 -0.043 RESID 71 (E): 0.913 ----- 0.204 -0.308 -1.192 0.201 RESID 72 (T): 0.207 ----- -0.460 -0.318 -0.712 0.075 RESID 73 (I): 0.098 ----- -0.843 -0.158 -0.865 -0.328 RESID 74 (N): -0.729 ----- 1.075 -0.441 -0.657 -0.449 RESID 75 (E): 1.228 ----- 0.881 -0.381 -1.043 -0.011 RESID 76 (E): 1.703 ----- 0.943 -0.599 -2.036 -0.030 RESID 77 (A): 3.030 ----- -0.666 -0.469 -1.302 0.374 RESID 78 (A): -1.023 ----- 1.481 -0.318 -1.622 -0.212 RESID 79 (E): 2.813 ----- -0.156 -0.643 -1.221 0.020 RESID 80 (W): -1.355 ----- 1.993 0.612 -0.947 -0.406 RESID 81 (D): 1.946 ----- 0.315 0.522 -0.668 -0.174 RESID 82 (R): 1.494 ----- 0.019 0.969 -0.288 0.379 RESID 83 (L): -0.873 ----- -1.147 -1.332 -1.048 -0.288 RESID 84 (H): 1.677 ----- ----- -0.054 -2.646 -0.155 RESID 85 (P): ----- ----- 0.256 0.014 -1.381 ----- RESID 86 (V): -0.818 ----- 1.276 -1.113 0.040 -0.041 RESID 87 (H): -0.259 ----- ----- -0.395 -2.104 0.235 RESID 88 (A): -1.803 ----- -0.035 -0.499 -0.764 0.015 RESID 89 (G): 1.681 ----- -1.977 -0.100 ----- 0.837 RESID 90 (P): ----- ----- 0.791 -0.111 -1.131 ----- RESID 91 (I): 0.153 ----- -0.362 -0.025 -0.192 0.033 RESID 92 (A): 0.096 ----- -1.898 -0.857 -1.462 -0.107 RESID 93 (P): ----- ----- 0.997 -0.919 -1.245 ----- RESID 94 (G): 8.379 ----- 0.468 0.056 ----- 0.517 RESID 95 (Q): 1.538 ----- 0.235 -0.246 -1.698 0.002 RESID 96 (M): 1.092 ----- 1.041 0.592 -1.345 -0.012 RESID 97 (R): -1.032 ----- -0.510 -1.421 -1.646 0.282 RESID 98 (E): -0.055 ----- -0.595 -0.806 -0.540 -0.126 RESID 99 (P): ----- ----- 1.078 0.196 ----- ----- RESID 100 (R): -0.130 ----- 0.499 -1.356 -2.208 1.200 RESID 101 (G): 8.546 ----- 0.035 0.432 ----- 2.257 RESID 102 (S): -0.875 ----- 0.870 -0.912 -1.159 0.712 RESID 103 (D): 0.426 ----- 1.775 -0.730 0.257 -0.075 RESID 104 (I): 7.088 ----- -3.813 1.253 -1.705 -0.071 RESID 105 (A): -5.686 ----- -0.330 -1.478 -1.553 -0.650 RESID 106 (G): -4.319 ----- -1.765 -0.812 ----- -0.365 RESID 107 (T): -1.421 ----- 1.397 -1.372 -0.767 0.216 RESID 108 (T): -9.355 ----- 0.052 -1.929 -0.902 -0.564 RESID 109 (S): -3.557 ----- 0.738 -2.840 -0.054 -0.638 RESID 110 (T): -2.482 ----- 0.335 -1.761 -0.399 0.624 RESID 111 (L): -2.466 ----- -0.475 -0.724 -1.373 -0.000 RESID 112 (Q): -2.015 ----- 1.221 -0.346 -0.610 -0.696 RESID 113 (E): 1.635 ----- -1.188 -0.825 -0.637 -0.941 RESID 114 (Q): -1.157 ----- -0.413 0.129 -2.003 -0.221 RESID 115 (I): -1.605 ----- 1.373 0.158 -0.321 -0.098 RESID 116 (G): 3.029 ----- 0.491 -0.075 ----- -0.027 RESID 117 (W): 0.894 ----- 0.649 3.021 -2.622 0.415 RESID 118 (M): -1.292 ----- 0.022 1.378 1.311 0.068 RESID 119 (T): -3.462 ----- -0.761 -1.049 0.146 0.018 RESID 120 (H): 0.237 ----- ----- 0.359 -3.044 -0.552 RESID 121 (N): 0.464 ----- -0.471 -1.100 0.653 -0.170 RESID 123 (P): ----- ----- 1.240 0.503 -0.458 ----- RESID 124 (I): 0.477 ----- 1.565 0.596 -1.246 -0.417 RESID 125 (P): ----- ----- -0.613 0.415 -2.020 ----- RESID 126 (V): -2.508 ----- -0.537 -0.602 -1.005 0.875 RESID 127 (G): -1.722 ----- -0.941 -0.561 ----- -0.838 RESID 128 (E): -0.495 ----- 0.611 -1.311 -1.012 -0.026 RESID 129 (I): 1.181 ----- -1.132 -0.197 -0.520 -0.026 RESID 130 (Y): -2.272 ----- 1.146 -4.062 -1.974 -0.475 RESID 131 (K): -2.656 ----- -0.907 0.242 -1.100 0.081 RESID 132 (R): -1.531 ----- 0.368 -0.189 -1.709 -0.335 RESID 133 (W): 3.664 ----- -0.528 -0.895 -0.127 0.294 RESID 134 (I): -0.650 ----- -0.064 -0.845 -0.600 0.438 RESID 135 (I): 1.408 ----- 0.348 0.187 -1.065 0.558 RESID 136 (L): 2.768 ----- 1.173 0.165 -0.307 -0.137 RESID 137 (G): 1.146 ----- -0.864 -0.077 ----- 0.067 RESID 138 (L): 0.487 ----- 0.159 -0.215 -0.574 0.984 RESID 139 (N): 0.274 ----- 0.188 0.242 0.395 0.245 RESID 140 (K): -0.355 ----- -0.280 0.022 -0.842 -0.102 RESID 141 (I): 0.204 ----- 0.438 -0.761 -0.560 -0.151 RESID 142 (V): 0.376 ----- 0.871 -0.864 -0.532 0.209 RESID 143 (R): -0.887 ----- -0.519 -0.783 -1.298 -0.556 RESID 144 (M): 1.573 ----- ----- -0.939 -1.575 0.149 RESID 150 (I): ----- ----- -0.969 -8.756 ----- ----- RESID 151 (L): 2.000 ----- 1.611 0.612 -1.791 0.105 RESID 152 (D): -0.051 ----- ----- 1.390 -3.853 0.432 RESID 154 (R): ----- ----- 0.549 -0.657 -1.637 ----- RESID 155 (Q): 1.398 ----- 1.863 -0.561 -3.156 -0.084 RESID 156 (G): 4.288 ----- -1.536 1.574 ----- 1.263 RESID 157 (P): ----- ----- 0.043 0.546 ----- ----- RESID 158 (K): 1.336 ----- -0.159 -1.458 -1.592 0.510 RESID 159 (E): 2.818 ----- -0.281 -0.576 1.608 -0.616 RESID 160 (P): ----- ----- 0.285 -0.217 -0.625 ----- RESID 161 (F): 2.872 ----- -0.405 0.215 -1.314 0.214 RESID 162 (R): -2.948 ----- -0.018 -0.113 -0.638 0.444 RESID 163 (D): -0.206 ----- 0.005 -0.382 -1.079 -0.800 RESID 164 (Y): 2.385 ----- -0.861 -2.393 -0.728 -0.152 RESID 165 (V): 1.229 ----- -0.039 -0.799 -0.272 0.280 RESID 166 (D): -0.489 ----- 0.319 0.013 -0.279 -0.277 RESID 167 (R): 0.211 ----- 0.398 1.175 -0.206 -0.177 RESID 168 (F): 2.978 ----- ----- 0.033 ----- 0.366 RESID 193 (N): ----- ----- 1.106 -0.189 -2.080 ----- RESID 194 (A): 2.962 ----- -1.276 -0.674 -1.794 -0.223 RESID 195 (N): -0.127 ----- -2.364 -1.163 -2.742 0.556 RESID 196 (P): ----- ----- 0.765 0.253 -0.619 ----- RESID 197 (D): -1.683 ----- 0.904 0.316 -0.287 -1.495 RESID 198 (C): -2.487 ----- 0.400 1.370 -1.050 0.345 RESID 199 (K): 1.550 ----- -0.163 0.801 -0.868 0.964 RESID 200 (T): -1.792 ----- -0.001 -0.226 -0.182 -0.105 RESID 201 (I): 2.379 ----- 0.470 -0.321 -0.538 -0.371 RESID 202 (L): -1.117 ----- 1.606 -0.623 -0.433 -0.073 RESID 203 (K): -0.085 ----- 1.390 0.994 -1.449 -0.048 RESID 204 (A): -0.395 ----- 1.223 1.211 -1.762 -0.290 RESID 205 (L): -1.397 ----- 0.662 1.844 -1.378 0.167 RESID 206 (G): -2.548 ----- -2.890 -0.267 ----- -1.028 RESID 207 (P): ----- ----- 0.561 -0.808 -1.089 ----- RESID 208 (G): 3.807 ----- 1.095 0.485 ----- 0.394 RESID 209 (A): -2.065 ----- 0.102 -0.349 -0.677 -0.648 RESID 210 (T): -2.376 ----- -0.490 -0.661 0.250 0.524 RESID 211 (L): -0.758 ----- 0.376 -0.889 -1.364 0.056 RESID 212 (E): -0.134 ----- 0.832 0.694 -0.520 -0.313 RESID 213 (E): 0.049 ----- 1.223 -0.023 -0.816 0.217 RESID 214 (M): 1.673 ----- -1.278 0.002 -0.550 0.109 RESID 215 (M): -0.438 ----- 1.107 -0.842 -0.630 0.245 RESID 216 (T): 1.157 ----- -0.452 -0.336 -0.378 0.303 RESID 217 (A): -1.233 ----- 1.102 -0.097 -0.455 -0.235 RESID 218 (C): -4.953 ----- 1.600 1.738 -0.642 -0.391 RESID 219 (Q): 1.021 ----- 0.198 0.597 -1.242 0.029 RESID 220 (G): -3.335 ----- 0.695 -0.484 ----- -0.107 DATA CS_STAT_INFO N RMS: 2.477 ppm Count: 168 Average Difference: 0.078 +/- 2.483 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.998 ppm Count: 179 Average Difference: -0.050 +/- 1.000 ppm DATA CS_STAT_INFO CA RMS: 1.195 ppm Count: 188 Average Difference: 0.294 +/- 1.162 ppm DATA CS_STAT_INFO CB RMS: 1.268 ppm Count: 164 Average Difference: 0.910 +/- 0.886 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 168 Average Difference: -0.016 +/- 0.469 ppm ############################################################################ For conformer 58: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 116.853 4.944 RESID 2 (I): C 175.076 175.076 174.591 0.485 RESID 2 (I): CA 60.065 60.065 59.588 0.477 RESID 2 (I): CB 36.922 36.922 41.189 -4.267 RESID 2 (I): H 8.833 8.833 7.906 0.927 RESID 3 (V): N 123.386 123.386 123.095 0.291 RESID 3 (V): C 173.600 173.600 173.901 -0.301 RESID 3 (V): CA 58.889 58.889 60.390 -1.501 RESID 3 (V): CB 34.329 34.329 36.274 -1.945 RESID 3 (V): H 8.866 8.866 9.050 -0.184 RESID 4 (Q): N 122.509 122.509 121.956 0.553 RESID 4 (Q): C 176.878 176.878 175.281 1.597 RESID 4 (Q): CA 54.598 54.598 54.152 0.446 RESID 4 (Q): CB 29.830 29.830 29.750 0.080 RESID 4 (Q): H 8.295 8.295 8.421 -0.127 RESID 5 (N): N 124.919 124.919 121.413 3.506 RESID 5 (N): C 177.265 177.265 177.396 -0.131 RESID 5 (N): CA 50.735 50.735 53.511 -2.776 RESID 5 (N): CB 38.044 38.044 39.747 -1.703 RESID 5 (N): H 8.826 8.826 8.966 -0.140 RESID 6 (L): N 119.054 119.054 122.452 -3.398 RESID 6 (L): C 178.117 178.117 177.720 0.397 RESID 6 (L): CA 57.091 57.091 56.778 0.313 RESID 6 (L): CB 40.486 40.486 40.291 0.195 RESID 6 (L): H 8.122 8.122 8.551 -0.429 RESID 7 (Q): N 116.418 116.418 118.808 -2.390 RESID 7 (Q): C 176.219 176.219 176.579 -0.360 RESID 7 (Q): CA 55.744 55.744 55.497 0.247 RESID 7 (Q): CB 27.704 27.704 29.416 -1.712 RESID 7 (Q): H 7.508 7.508 8.773 -1.265 RESID 8 (G): N 108.195 108.195 107.748 0.447 RESID 8 (G): C 174.173 174.173 174.128 0.045 RESID 8 (G): CA 44.989 44.989 44.874 0.114 RESID 8 (G): H 8.030 8.030 7.790 0.240 RESID 9 (Q): N 120.479 120.479 120.118 0.361 RESID 9 (Q): C 175.131 175.131 175.679 -0.548 RESID 9 (Q): CA 53.889 53.889 55.156 -1.267 RESID 9 (Q): CB 28.735 28.735 29.685 -0.950 RESID 9 (Q): H 7.856 7.856 7.757 0.099 RESID 10 (M): N 121.290 121.290 122.339 -1.049 RESID 10 (M): C 175.928 175.928 176.567 -0.639 RESID 10 (M): CA 53.759 53.759 53.559 0.200 RESID 10 (M): CB 30.347 30.347 30.834 -0.487 RESID 10 (M): H 8.403 8.403 8.604 -0.201 RESID 11 (V): N 120.364 120.364 115.584 4.780 RESID 11 (V): C 174.208 174.208 173.873 0.335 RESID 11 (V): CA 59.235 59.235 58.522 0.713 RESID 11 (V): CB 34.606 34.606 35.721 -1.115 RESID 11 (V): H 9.036 9.036 8.843 0.193 RESID 12 (H): N 121.877 121.877 122.122 -0.245 RESID 12 (H): CA 56.827 56.827 56.538 0.289 RESID 12 (H): CB 31.713 31.713 30.820 0.893 RESID 12 (H): H 8.642 8.642 8.671 -0.029 RESID 13 (Q): N 126.102 126.102 126.804 -0.702 RESID 13 (Q): C 173.703 173.703 174.344 -0.641 RESID 13 (Q): CA 53.626 53.626 54.338 -0.712 RESID 13 (Q): CB 31.524 31.524 30.858 0.666 RESID 13 (Q): H 7.905 7.905 7.930 -0.025 RESID 14 (A): N 125.798 125.798 126.929 -1.131 RESID 14 (A): C 178.115 178.115 177.937 0.178 RESID 14 (A): CA 51.739 51.739 52.322 -0.583 RESID 14 (A): CB 18.009 18.009 19.691 -1.682 RESID 14 (A): H 8.248 8.248 8.410 -0.162 RESID 15 (I): N 121.853 121.853 123.113 -1.260 RESID 15 (I): C 174.670 174.670 176.342 -1.672 RESID 15 (I): CA 61.604 61.604 62.091 -0.487 RESID 15 (I): CB 37.613 37.613 38.160 -0.547 RESID 15 (I): H 8.207 8.207 8.437 -0.230 RESID 16 (S): N 123.681 123.681 123.034 0.647 RESID 16 (S): C 174.298 174.298 174.310 -0.012 RESID 16 (S): CA 55.823 55.823 57.998 -2.175 RESID 16 (S): CB 63.057 63.057 63.518 -0.461 RESID 16 (S): H 8.391 8.391 8.226 0.165 RESID 17 (P): C 178.827 178.827 178.258 0.569 RESID 17 (P): CA 65.038 65.038 65.605 -0.567 RESID 17 (P): CB 31.142 31.142 31.848 -0.706 RESID 18 (R): N 116.467 116.467 116.848 -0.381 RESID 18 (R): C 179.351 179.351 178.351 1.000 RESID 18 (R): CA 58.853 58.853 59.994 -1.141 RESID 18 (R): CB 28.926 28.926 29.753 -0.827 RESID 18 (R): H 7.914 7.914 8.668 -0.754 RESID 19 (T): N 119.838 119.838 115.851 3.987 RESID 19 (T): C 175.796 175.796 176.432 -0.636 RESID 19 (T): CA 65.919 65.919 65.786 0.133 RESID 19 (T): CB 67.762 67.762 68.276 -0.514 RESID 19 (T): H 7.620 7.620 7.341 0.279 RESID 20 (L): N 121.383 121.383 123.054 -1.671 RESID 20 (L): C 178.591 178.591 179.602 -1.011 RESID 20 (L): CA 57.802 57.802 58.132 -0.330 RESID 20 (L): CB 40.426 40.426 41.724 -1.298 RESID 20 (L): H 7.963 7.963 8.584 -0.621 RESID 21 (N): N 116.284 116.284 117.575 -1.291 RESID 21 (N): C 177.526 177.526 177.722 -0.196 RESID 21 (N): CA 55.679 55.679 56.014 -0.335 RESID 21 (N): CB 37.657 37.657 37.829 -0.172 RESID 21 (N): H 8.518 8.518 8.336 0.182 RESID 22 (A): N 122.464 122.464 123.685 -1.221 RESID 22 (A): CA 54.486 54.486 55.176 -0.690 RESID 22 (A): CB 17.409 17.409 18.185 -0.776 RESID 22 (A): H 7.686 7.686 8.020 -0.334 RESID 23 (W): C 175.906 175.906 178.135 -2.229 RESID 23 (W): CA 58.118 58.118 60.057 -1.939 RESID 24 (V): N 118.364 118.364 119.409 -1.045 RESID 24 (V): C 178.306 178.306 177.557 0.749 RESID 24 (V): CA 66.121 66.121 66.109 0.012 RESID 24 (V): CB 30.675 30.675 31.827 -1.152 RESID 24 (V): H 8.211 8.211 8.207 0.004 RESID 25 (K): N 118.058 118.058 120.481 -2.423 RESID 25 (K): C 178.704 178.704 178.523 0.181 RESID 25 (K): CA 58.386 58.386 58.534 -0.148 RESID 25 (K): CB 30.792 30.792 31.889 -1.097 RESID 25 (K): H 7.664 7.664 7.536 0.128 RESID 26 (V): C 177.469 177.469 178.081 -0.612 RESID 26 (V): CA 65.601 65.601 66.864 -1.263 RESID 27 (V): N 120.450 120.450 119.097 1.353 RESID 27 (V): C 179.017 179.017 177.451 1.566 RESID 27 (V): CA 65.332 65.332 66.404 -1.072 RESID 27 (V): H 7.267 7.267 7.324 -0.057 RESID 28 (E): N 120.013 120.013 118.931 1.082 RESID 28 (E): C 178.548 178.548 179.251 -0.703 RESID 28 (E): CA 58.829 58.829 59.368 -0.539 RESID 28 (E): CB 28.996 28.996 29.535 -0.539 RESID 28 (E): H 8.152 8.152 7.510 0.642 RESID 29 (E): N 116.341 116.341 118.305 -1.964 RESID 29 (E): C 178.425 178.425 178.652 -0.227 RESID 29 (E): CA 58.074 58.074 58.106 -0.032 RESID 29 (E): CB 29.963 29.963 30.453 -0.490 RESID 29 (E): H 8.016 8.016 8.032 -0.016 RESID 30 (K): N 115.917 115.917 119.534 -3.617 RESID 30 (K): C 176.723 176.723 175.716 1.007 RESID 30 (K): CA 54.979 54.979 54.057 0.922 RESID 30 (K): CB 31.428 31.428 29.943 1.485 RESID 30 (K): H 8.305 8.305 8.276 0.029 RESID 31 (A): N 123.568 123.568 123.389 0.179 RESID 31 (A): C 174.002 174.002 176.791 -2.789 RESID 31 (A): CA 52.659 52.659 54.534 -1.875 RESID 31 (A): CB 16.561 16.561 18.590 -2.029 RESID 31 (A): H 7.776 7.776 7.318 0.458 RESID 32 (F): N 113.734 113.734 117.766 -4.032 RESID 32 (F): C 174.655 174.655 174.557 0.098 RESID 32 (F): CA 57.609 57.609 56.049 1.560 RESID 32 (F): CB 36.684 36.684 38.162 -1.478 RESID 32 (F): H 7.165 7.165 8.244 -1.079 RESID 33 (S): N 114.771 114.771 118.681 -3.910 RESID 33 (S): C 173.330 173.330 174.612 -1.282 RESID 33 (S): CA 56.575 56.575 57.275 -0.700 RESID 33 (S): CB 62.710 62.710 63.695 -0.985 RESID 33 (S): H 7.103 7.103 7.580 -0.477 RESID 34 (P): C 178.587 178.587 178.391 0.196 RESID 34 (P): CA 65.758 65.758 65.356 0.403 RESID 34 (P): CB 30.853 30.853 31.788 -0.935 RESID 35 (E): N 116.146 116.146 117.457 -1.311 RESID 35 (E): C 177.344 177.344 178.713 -1.369 RESID 35 (E): CA 58.325 58.325 58.968 -0.643 RESID 35 (E): CB 28.896 28.896 29.089 -0.193 RESID 35 (E): H 8.524 8.524 8.842 -0.318 RESID 36 (V): N 117.234 117.234 119.619 -2.385 RESID 36 (V): C 176.812 176.812 177.838 -1.026 RESID 36 (V): CA 64.662 64.662 66.097 -1.434 RESID 36 (V): CB 30.815 30.815 31.733 -0.918 RESID 36 (V): H 8.182 8.182 7.964 0.218 RESID 37 (I): N 119.576 119.576 120.677 -1.101 RESID 37 (I): C 175.364 175.364 175.071 0.293 RESID 37 (I): CA 67.294 67.294 66.382 0.911 RESID 37 (I): CB 34.073 34.073 35.146 -1.073 RESID 37 (I): H 7.438 7.438 7.598 -0.160 RESID 38 (P): C 180.208 180.208 179.050 1.158 RESID 38 (P): CA 64.949 64.949 65.894 -0.945 RESID 38 (P): CB 29.647 29.647 31.536 -1.889 RESID 39 (M): N 116.366 116.366 116.581 -0.215 RESID 39 (M): C 177.328 177.328 178.352 -1.024 RESID 39 (M): CA 57.774 57.774 57.280 0.494 RESID 39 (M): CB 31.107 31.107 31.544 -0.438 RESID 39 (M): H 7.018 7.018 7.536 -0.518 RESID 40 (F): N 120.980 120.980 121.127 -0.147 RESID 40 (F): C 178.739 178.739 177.112 1.627 RESID 40 (F): CA 61.458 61.458 61.611 -0.153 RESID 40 (F): CB 37.615 37.615 38.805 -1.190 RESID 40 (F): H 8.748 8.748 8.990 -0.242 RESID 41 (S): N 114.837 114.837 115.542 -0.705 RESID 41 (S): C 175.784 175.784 176.676 -0.892 RESID 41 (S): CA 61.979 61.979 61.202 0.777 RESID 41 (S): H 8.327 8.327 8.074 0.253 RESID 42 (A): N 122.409 122.409 124.954 -2.545 RESID 42 (A): C 180.423 180.423 179.976 0.447 RESID 42 (A): CA 54.191 54.191 54.586 -0.395 RESID 42 (A): CB 17.418 17.418 18.561 -1.143 RESID 42 (A): H 7.703 7.703 7.567 0.136 RESID 43 (L): C 176.663 176.663 178.249 -1.586 RESID 43 (L): CA 55.701 55.701 56.932 -1.232 RESID 44 (S): N 109.630 109.630 112.173 -2.543 RESID 44 (S): C 174.789 174.789 173.603 1.186 RESID 44 (S): CA 57.060 57.060 57.259 -0.199 RESID 44 (S): CB 62.801 62.801 62.228 0.573 RESID 44 (S): H 7.083 7.083 7.545 -0.462 RESID 45 (E): N 125.573 125.573 121.334 4.239 RESID 45 (E): C 178.209 178.209 177.306 0.903 RESID 45 (E): CA 57.828 57.828 57.495 0.333 RESID 45 (E): CB 28.286 28.286 29.390 -1.104 RESID 45 (E): H 7.005 7.005 7.082 -0.077 RESID 46 (G): N 115.883 115.883 111.352 4.531 RESID 46 (G): C 174.335 174.335 174.264 0.071 RESID 46 (G): CA 45.438 45.438 45.038 0.401 RESID 46 (G): H 9.218 9.218 8.716 0.502 RESID 47 (A): N 120.289 120.289 124.562 -4.273 RESID 47 (A): C 178.457 178.457 177.037 1.420 RESID 47 (A): CA 52.699 52.699 52.096 0.603 RESID 47 (A): CB 19.300 19.300 19.517 -0.218 RESID 47 (A): H 7.425 7.425 7.438 -0.013 RESID 48 (T): N 109.456 109.456 115.806 -6.350 RESID 48 (T): C 174.625 174.625 174.627 -0.002 RESID 48 (T): CA 59.497 59.497 60.249 -0.752 RESID 48 (T): CB 68.913 68.913 68.863 0.050 RESID 48 (T): H 8.714 8.714 8.064 0.650 RESID 49 (P): C 176.943 176.943 178.369 -1.426 RESID 49 (P): CA 66.751 66.751 66.255 0.495 RESID 49 (P): CB 29.736 29.736 31.615 -1.879 RESID 50 (Q): N 116.430 116.430 117.302 -0.872 RESID 50 (Q): C 178.919 178.919 177.865 1.054 RESID 50 (Q): CA 59.693 59.693 59.020 0.673 RESID 50 (Q): CB 28.084 28.084 28.012 0.072 RESID 50 (Q): H 8.343 8.343 8.519 -0.176 RESID 51 (D): N 120.777 120.777 120.543 0.234 RESID 51 (D): C 178.224 178.224 179.082 -0.858 RESID 51 (D): CA 57.243 57.243 57.364 -0.120 RESID 51 (D): CB 40.659 40.659 40.548 0.111 RESID 51 (D): H 7.911 7.911 7.713 0.198 RESID 52 (L): N 120.348 120.348 119.902 0.446 RESID 52 (L): C 178.982 178.982 179.001 -0.019 RESID 52 (L): CA 57.719 57.719 58.216 -0.497 RESID 52 (L): CB 39.370 39.370 41.780 -2.410 RESID 52 (L): H 8.047 8.047 8.357 -0.310 RESID 53 (N): N 118.184 118.184 117.604 0.580 RESID 53 (N): C 178.149 178.149 177.948 0.201 RESID 53 (N): CA 56.040 56.040 56.369 -0.329 RESID 53 (N): CB 36.716 36.716 38.319 -1.603 RESID 53 (N): H 8.598 8.598 8.402 0.196 RESID 54 (T): N 120.221 120.221 118.798 1.423 RESID 54 (T): C 177.093 177.093 176.752 0.341 RESID 54 (T): CA 66.747 66.747 66.749 -0.002 RESID 54 (T): CB 67.605 67.605 68.908 -1.303 RESID 54 (T): H 8.376 8.376 8.076 0.300 RESID 55 (M): N 120.351 120.351 119.832 0.519 RESID 55 (M): C 179.471 179.471 178.933 0.538 RESID 55 (M): CA 59.922 59.922 57.874 2.048 RESID 55 (M): CB 32.091 32.091 31.808 0.283 RESID 55 (M): H 7.899 7.899 7.960 -0.061 RESID 56 (L): N 121.056 121.056 119.686 1.370 RESID 56 (L): C 178.977 178.977 179.571 -0.594 RESID 56 (L): CA 57.792 57.792 57.531 0.262 RESID 56 (L): CB 40.223 40.223 41.393 -1.170 RESID 56 (L): H 8.531 8.531 8.007 0.524 RESID 57 (N): N 116.462 116.462 118.540 -2.078 RESID 57 (N): C 177.102 177.102 177.987 -0.885 RESID 57 (N): CA 54.773 54.773 56.520 -1.747 RESID 57 (N): CB 37.592 37.592 38.715 -1.123 RESID 57 (N): H 8.376 8.376 8.606 -0.230 RESID 58 (T): N 111.759 111.759 116.116 -4.357 RESID 58 (T): C 174.958 174.958 175.592 -0.634 RESID 58 (T): CA 63.640 63.640 65.993 -2.353 RESID 58 (T): CB 69.069 69.069 69.300 -0.231 RESID 58 (T): H 7.485 7.485 7.869 -0.384 RESID 59 (V): N 120.111 120.111 115.993 4.118 RESID 59 (V): C 175.994 175.994 176.620 -0.626 RESID 59 (V): CA 62.564 62.564 59.950 2.615 RESID 59 (V): CB 30.523 30.523 30.845 -0.322 RESID 59 (V): H 7.304 7.304 7.514 -0.210 RESID 60 (G): N 113.268 113.268 111.189 2.079 RESID 60 (G): C 174.472 174.472 175.256 -0.784 RESID 60 (G): CA 44.892 44.892 47.211 -2.319 RESID 60 (G): H 8.192 8.192 7.500 0.692 RESID 61 (G): N 108.982 108.982 108.505 0.477 RESID 61 (G): C 173.931 173.931 175.366 -1.435 RESID 61 (G): CA 44.891 44.891 45.972 -1.081 RESID 61 (G): H 8.208 8.208 8.383 -0.175 RESID 62 (H): N 119.366 119.366 122.139 -2.773 RESID 62 (H): CA 55.375 55.375 55.904 -0.529 RESID 62 (H): CB 28.338 28.338 27.682 0.656 RESID 62 (H): H 8.250 8.250 7.761 0.489 RESID 63 (Q): N 120.109 120.109 124.975 -4.866 RESID 63 (Q): C 178.616 178.616 177.537 1.079 RESID 63 (Q): CA 60.120 60.120 59.675 0.445 RESID 63 (Q): CB 27.520 27.520 28.933 -1.413 RESID 63 (Q): H 8.314 8.314 7.956 0.358 RESID 64 (A): N 122.074 122.074 121.644 0.430 RESID 64 (A): C 180.645 180.645 179.217 1.428 RESID 64 (A): CA 54.781 54.781 54.869 -0.088 RESID 64 (A): CB 16.830 16.830 17.733 -0.903 RESID 64 (A): H 8.641 8.641 8.514 0.127 RESID 65 (A): N 122.037 122.037 122.133 -0.096 RESID 65 (A): C 179.165 179.165 179.421 -0.256 RESID 65 (A): CA 54.300 54.300 54.767 -0.467 RESID 65 (A): CB 17.403 17.403 18.564 -1.161 RESID 65 (A): H 7.947 7.947 8.264 -0.317 RESID 66 (M): N 115.905 115.905 118.775 -2.870 RESID 66 (M): C 179.427 179.427 178.217 1.210 RESID 66 (M): CA 56.210 56.210 58.068 -1.858 RESID 66 (M): CB 29.680 29.680 31.951 -2.271 RESID 66 (M): H 8.328 8.328 8.495 -0.167 RESID 67 (Q): N 120.620 120.620 119.632 0.988 RESID 67 (Q): C 178.381 178.381 178.325 0.056 RESID 67 (Q): CA 58.494 58.494 58.625 -0.131 RESID 67 (Q): CB 26.902 26.902 28.104 -1.202 RESID 67 (Q): H 8.177 8.177 8.169 0.008 RESID 68 (M): N 119.708 119.708 119.014 0.694 RESID 68 (M): C 179.669 179.669 178.771 0.898 RESID 68 (M): CA 58.422 58.422 59.641 -1.219 RESID 68 (M): CB 31.717 31.717 32.546 -0.829 RESID 68 (M): H 7.565 7.565 7.650 -0.085 RESID 69 (L): N 123.233 123.233 119.841 3.392 RESID 69 (L): C 178.454 178.454 178.792 -0.338 RESID 69 (L): CA 58.509 58.509 57.972 0.537 RESID 69 (L): CB 40.712 40.712 41.240 -0.528 RESID 69 (L): H 8.292 8.292 8.394 -0.102 RESID 70 (K): N 119.545 119.545 120.421 -0.876 RESID 70 (K): C 178.891 178.891 178.703 0.188 RESID 70 (K): CA 59.369 59.369 60.332 -0.963 RESID 70 (K): CB 30.800 30.800 32.304 -1.504 RESID 70 (K): H 8.309 8.309 8.380 -0.071 RESID 71 (E): N 119.052 119.052 118.108 0.944 RESID 71 (E): C 179.463 179.463 179.252 0.211 RESID 71 (E): CA 59.085 59.085 59.384 -0.299 RESID 71 (E): CB 28.395 28.395 29.582 -1.187 RESID 71 (E): H 8.167 8.167 7.958 0.209 RESID 72 (T): N 117.959 117.959 117.743 0.216 RESID 72 (T): C 175.916 175.916 176.503 -0.587 RESID 72 (T): CA 66.929 66.929 66.810 0.119 RESID 72 (T): CB 68.245 68.245 68.922 -0.677 RESID 72 (T): H 7.798 7.798 7.754 0.044 RESID 73 (I): N 122.304 122.304 121.664 0.640 RESID 73 (I): C 176.862 176.862 177.255 -0.393 RESID 73 (I): CA 65.578 65.578 65.082 0.496 RESID 73 (I): CB 37.005 37.005 37.755 -0.750 RESID 73 (I): H 8.264 8.264 8.535 -0.271 RESID 74 (N): N 116.969 116.969 118.481 -1.512 RESID 74 (N): C 178.642 178.642 177.162 1.480 RESID 74 (N): CA 55.608 55.608 57.012 -1.404 RESID 74 (N): CB 36.993 36.993 38.589 -1.596 RESID 74 (N): H 8.168 8.168 8.558 -0.390 RESID 75 (E): N 122.119 122.119 120.659 1.460 RESID 75 (E): C 179.549 179.549 178.740 0.809 RESID 75 (E): CA 58.922 58.922 59.710 -0.788 RESID 75 (E): CB 28.408 28.408 29.626 -1.218 RESID 75 (E): H 7.917 7.917 7.890 0.027 RESID 76 (E): N 120.864 120.864 118.689 2.175 RESID 76 (E): C 179.419 179.419 178.498 0.921 RESID 76 (E): CA 57.666 57.666 58.301 -0.635 RESID 76 (E): CB 26.090 26.090 28.277 -2.187 RESID 76 (E): H 8.093 8.093 8.113 -0.020 RESID 77 (A): N 124.313 124.313 121.328 2.985 RESID 77 (A): C 178.886 178.886 179.580 -0.694 RESID 77 (A): CA 54.409 54.409 54.850 -0.441 RESID 77 (A): CB 16.646 16.646 17.967 -1.321 RESID 77 (A): H 8.252 8.252 7.957 0.295 RESID 78 (A): N 119.677 119.677 120.826 -1.149 RESID 78 (A): C 181.363 181.363 179.736 1.627 RESID 78 (A): CA 54.216 54.216 54.485 -0.269 RESID 78 (A): CB 16.780 16.780 18.276 -1.496 RESID 78 (A): H 7.448 7.448 7.656 -0.208 RESID 79 (E): N 121.439 121.439 119.474 1.965 RESID 79 (E): C 178.435 178.435 178.416 0.019 RESID 79 (E): CA 58.108 58.108 58.726 -0.618 RESID 79 (E): CB 28.086 28.086 29.462 -1.376 RESID 79 (E): H 7.703 7.703 7.645 0.058 RESID 80 (W): N 121.542 121.542 122.015 -0.473 RESID 80 (W): C 179.638 179.638 177.914 1.724 RESID 80 (W): CA 61.332 61.332 60.551 0.781 RESID 80 (W): CB 28.839 28.839 29.584 -0.745 RESID 80 (W): H 8.403 8.403 8.659 -0.256 RESID 81 (D): N 120.032 120.032 118.002 2.030 RESID 81 (D): C 178.560 178.560 178.343 0.217 RESID 81 (D): CA 57.136 57.136 56.736 0.400 RESID 81 (D): CB 38.998 38.998 39.745 -0.747 RESID 81 (D): H 8.160 8.160 8.222 -0.062 RESID 82 (R): N 121.010 121.010 119.668 1.342 RESID 82 (R): C 178.218 178.218 178.066 0.152 RESID 82 (R): CA 58.773 58.773 58.240 0.533 RESID 82 (R): CB 29.634 29.634 30.250 -0.615 RESID 82 (R): H 7.773 7.773 7.381 0.392 RESID 83 (L): N 117.073 117.073 117.289 -0.216 RESID 83 (L): C 176.303 176.303 177.183 -0.880 RESID 83 (L): CA 54.728 54.728 56.234 -1.506 RESID 83 (L): CB 41.595 41.595 42.633 -1.038 RESID 83 (L): H 7.524 7.524 7.848 -0.324 RESID 84 (H): N 117.332 117.332 114.456 2.876 RESID 84 (H): CA 52.667 52.667 52.868 -0.201 RESID 84 (H): CB 26.492 26.492 28.505 -2.013 RESID 84 (H): H 7.605 7.605 7.871 -0.266 RESID 85 (P): C 177.121 177.121 176.794 0.327 RESID 85 (P): CA 62.693 62.693 62.550 0.143 RESID 85 (P): CB 30.970 30.970 32.462 -1.492 RESID 86 (V): N 121.026 121.026 123.658 -2.632 RESID 86 (V): C 176.285 176.285 175.758 0.527 RESID 86 (V): CA 61.702 61.702 63.237 -1.535 RESID 86 (V): CB 31.980 31.980 32.483 -0.503 RESID 86 (V): H 8.128 8.128 8.283 -0.155 RESID 87 (H): N 125.331 125.331 126.161 -0.830 RESID 87 (H): CA 55.413 55.413 55.514 -0.101 RESID 87 (H): CB 29.192 29.192 31.660 -2.468 RESID 87 (H): H 8.764 8.764 8.499 0.265 RESID 88 (A): N 127.669 127.669 129.021 -1.352 RESID 88 (A): C 177.486 177.486 177.850 -0.364 RESID 88 (A): CA 51.838 51.838 52.319 -0.481 RESID 88 (A): CB 18.382 18.382 19.047 -0.665 RESID 88 (A): H 8.390 8.390 8.404 -0.014 RESID 89 (G): N 109.329 109.329 108.216 1.113 RESID 89 (G): C 171.236 171.236 172.918 -1.682 RESID 89 (G): CA 43.948 43.948 44.109 -0.161 RESID 89 (G): H 7.941 7.941 7.291 0.650 RESID 90 (P): C 176.958 176.958 176.366 0.592 RESID 90 (P): CA 62.511 62.511 62.475 0.036 RESID 90 (P): CB 31.228 31.228 32.401 -1.173 RESID 91 (I): N 122.182 122.182 121.520 0.662 RESID 91 (I): C 175.783 175.783 176.222 -0.439 RESID 91 (I): CA 59.715 59.715 59.575 0.140 RESID 91 (I): CB 37.690 37.690 37.262 0.428 RESID 91 (I): H 8.241 8.241 8.169 0.072 RESID 92 (A): N 130.752 130.752 130.517 0.235 RESID 92 (A): C 175.049 175.049 176.912 -1.863 RESID 92 (A): CA 50.053 50.053 50.900 -0.847 RESID 92 (A): CB 17.025 17.025 18.524 -1.499 RESID 92 (A): H 8.263 8.263 8.375 -0.112 RESID 93 (P): C 178.175 178.175 177.060 1.115 RESID 93 (P): CA 63.531 63.531 64.534 -1.003 RESID 93 (P): CB 30.598 30.598 31.855 -1.257 RESID 94 (G): N 112.274 112.274 103.963 8.311 RESID 94 (G): C 174.269 174.269 173.910 0.359 RESID 94 (G): CA 44.950 44.950 44.857 0.093 RESID 94 (G): H 8.613 8.613 8.060 0.553 RESID 95 (Q): N 120.049 120.049 118.866 1.183 RESID 95 (Q): C 175.195 175.195 175.008 0.187 RESID 95 (Q): CA 54.181 54.181 54.444 -0.263 RESID 95 (Q): CB 28.964 28.964 30.866 -1.902 RESID 95 (Q): H 7.788 7.788 7.756 0.032 RESID 96 (M): N 121.542 121.542 120.078 1.464 RESID 96 (M): C 176.075 176.075 175.227 0.848 RESID 96 (M): CA 54.302 54.302 54.670 -0.368 RESID 96 (M): CB 33.487 33.487 34.585 -1.098 RESID 96 (M): H 8.414 8.414 8.277 0.137 RESID 97 (R): N 123.895 123.895 125.540 -1.645 RESID 97 (R): C 174.886 174.886 175.676 -0.790 RESID 97 (R): CA 54.851 54.851 56.240 -1.389 RESID 97 (R): CB 29.102 29.102 30.973 -1.871 RESID 97 (R): H 8.668 8.668 8.455 0.213 RESID 98 (E): N 123.454 123.454 122.821 0.633 RESID 98 (E): C 174.698 174.698 175.396 -0.698 RESID 98 (E): CA 53.934 53.934 54.587 -0.653 RESID 98 (E): CB 28.870 28.870 29.673 -0.803 RESID 98 (E): H 8.640 8.640 8.783 -0.143 RESID 99 (P): C 177.310 177.310 176.549 0.761 RESID 99 (P): CA 62.255 62.255 62.063 0.192 RESID 100 (R): N 122.249 122.249 120.601 1.648 RESID 100 (R): C 178.541 178.541 178.534 0.007 RESID 100 (R): CA 52.791 52.791 55.188 -2.397 RESID 100 (R): CB 29.651 29.651 31.768 -2.117 RESID 100 (R): H 9.705 9.705 8.502 1.203 RESID 101 (G): N 117.171 117.171 109.446 7.725 RESID 101 (G): C 176.082 176.082 176.191 -0.109 RESID 101 (G): CA 47.978 47.978 47.243 0.735 RESID 101 (G): H 11.576 11.576 9.223 2.353 RESID 102 (S): N 115.107 115.107 116.192 -1.085 RESID 102 (S): C 176.928 176.928 175.952 0.976 RESID 102 (S): CA 60.505 60.505 61.703 -1.198 RESID 102 (S): CB 61.273 61.273 62.563 -1.290 RESID 102 (S): H 9.200 9.200 8.475 0.725 RESID 103 (D): N 123.327 123.327 123.391 -0.064 RESID 103 (D): C 179.792 179.792 177.944 1.848 RESID 103 (D): CA 56.436 56.436 57.038 -0.602 RESID 103 (D): CB 40.660 40.660 40.377 0.283 RESID 103 (D): H 7.313 7.313 7.408 -0.095 RESID 104 (I): N 126.089 126.089 119.018 7.071 RESID 104 (I): C 172.708 172.708 176.519 -3.811 RESID 104 (I): CA 65.268 65.268 64.019 1.249 RESID 104 (I): CB 35.733 35.733 37.444 -1.711 RESID 104 (I): H 7.376 7.376 7.455 -0.079 RESID 105 (A): N 112.574 112.574 118.146 -5.572 RESID 105 (A): C 177.245 177.245 177.470 -0.225 RESID 105 (A): CA 50.158 50.158 51.810 -1.652 RESID 105 (A): CB 17.583 17.583 19.242 -1.659 RESID 105 (A): H 6.905 6.905 7.578 -0.673 RESID 106 (G): N 102.545 102.545 106.393 -3.848 RESID 106 (G): C 173.806 173.806 175.417 -1.611 RESID 106 (G): CA 44.935 44.935 46.166 -1.231 RESID 106 (G): H 6.901 6.901 7.398 -0.497 RESID 107 (T): N 113.545 113.545 115.163 -1.618 RESID 107 (T): C 176.994 176.994 175.419 1.575 RESID 107 (T): CA 63.491 63.491 64.517 -1.026 RESID 107 (T): CB 68.163 68.163 69.071 -0.908 RESID 107 (T): H 8.167 8.167 7.919 0.248 RESID 108 (T): N 106.587 106.587 114.488 -7.901 RESID 108 (T): C 173.286 173.286 173.035 0.251 RESID 108 (T): CA 60.644 60.644 62.022 -1.378 RESID 108 (T): CB 68.841 68.841 69.505 -0.664 RESID 108 (T): H 7.078 7.078 7.600 -0.522 RESID 109 (S): N 112.545 112.545 115.993 -3.448 RESID 109 (S): C 174.072 174.072 173.037 1.035 RESID 109 (S): CA 53.759 53.759 57.088 -3.329 RESID 109 (S): CB 65.925 65.925 64.623 1.302 RESID 109 (S): H 7.063 7.063 7.914 -0.851 RESID 110 (T): N 113.000 113.000 117.094 -4.094 RESID 110 (T): C 175.876 175.876 175.490 0.386 RESID 110 (T): CA 59.109 59.109 60.960 -1.851 RESID 110 (T): CB 70.769 70.769 70.298 0.471 RESID 110 (T): H 8.787 8.787 8.326 0.461 RESID 111 (L): N 122.955 122.955 124.098 -1.143 RESID 111 (L): C 178.190 178.190 178.261 -0.071 RESID 111 (L): CA 57.509 57.509 58.942 -1.433 RESID 111 (L): CB 39.984 39.984 41.726 -1.742 RESID 111 (L): H 8.744 8.744 8.610 0.134 RESID 112 (Q): N 116.038 116.038 119.273 -3.235 RESID 112 (Q): C 179.694 179.694 177.781 1.913 RESID 112 (Q): CA 59.104 59.104 59.464 -0.360 RESID 112 (Q): CB 26.831 26.831 27.623 -0.792 RESID 112 (Q): H 8.087 8.087 8.836 -0.749 RESID 113 (E): N 121.141 121.141 117.951 3.190 RESID 113 (E): C 177.739 177.739 179.124 -1.385 RESID 113 (E): CA 58.363 58.363 59.514 -1.151 RESID 113 (E): CB 28.268 28.268 28.729 -0.461 RESID 113 (E): H 7.597 7.597 8.547 -0.950 RESID 114 (Q): N 118.191 118.191 119.545 -1.354 RESID 114 (Q): C 178.242 178.242 178.806 -0.564 RESID 114 (Q): CA 59.584 59.584 59.394 0.190 RESID 114 (Q): CB 26.944 26.944 28.956 -2.012 RESID 114 (Q): H 7.939 7.939 8.223 -0.284 RESID 115 (I): N 118.450 118.450 120.052 -1.602 RESID 115 (I): C 179.560 179.560 178.165 1.395 RESID 115 (I): CA 65.128 65.128 64.999 0.129 RESID 115 (I): CB 37.374 37.374 37.740 -0.366 RESID 115 (I): H 8.568 8.568 8.673 -0.105 RESID 116 (G): N 111.333 111.333 108.229 3.104 RESID 116 (G): C 176.068 176.068 175.563 0.505 RESID 116 (G): CA 46.753 46.753 46.810 -0.058 RESID 116 (G): H 8.096 8.096 8.113 -0.017 RESID 117 (W): N 121.898 121.898 121.230 0.668 RESID 117 (W): C 178.922 178.922 178.598 0.324 RESID 117 (W): CA 61.621 61.621 58.292 3.329 RESID 117 (W): CB 26.857 26.857 29.704 -2.847 RESID 117 (W): H 8.209 8.209 7.740 0.469 RESID 118 (M): N 116.542 116.542 117.572 -1.030 RESID 118 (M): C 177.388 177.388 177.193 0.195 RESID 118 (M): CA 59.236 59.236 58.785 0.451 RESID 118 (M): CB 33.926 33.926 33.114 0.812 RESID 118 (M): H 8.444 8.444 8.299 0.145 RESID 119 (T): N 105.059 105.059 109.015 -3.956 RESID 119 (T): C 173.698 173.698 174.866 -1.168 RESID 119 (T): CA 60.733 60.733 61.312 -0.579 RESID 119 (T): CB 69.513 69.513 69.375 0.138 RESID 119 (T): H 7.846 7.846 7.789 0.057 RESID 120 (H): N 123.771 123.771 123.749 0.022 RESID 120 (H): CA 56.833 56.833 56.827 0.006 RESID 120 (H): CB 28.064 28.064 30.852 -2.788 RESID 120 (H): H 7.164 7.164 7.795 -0.631 RESID 121 (N): N 119.903 119.903 120.254 -0.351 RESID 121 (N): C 172.676 172.676 173.393 -0.717 RESID 121 (N): CA 48.856 48.856 51.246 -2.390 RESID 121 (N): CB 39.097 39.097 38.240 0.857 RESID 121 (N): H 7.343 7.343 7.344 -0.001 RESID 123 (P): C 177.534 177.534 176.366 1.168 RESID 123 (P): CA 63.741 63.741 62.840 0.901 RESID 123 (P): CB 31.775 31.775 32.159 -0.384 RESID 124 (I): N 122.849 122.849 122.014 0.835 RESID 124 (I): C 176.283 176.283 174.818 1.465 RESID 124 (I): CA 58.730 58.730 57.216 1.514 RESID 124 (I): CB 37.233 37.233 37.945 -0.712 RESID 124 (I): H 8.169 8.169 8.650 -0.481 RESID 125 (P): C 176.868 176.868 177.139 -0.271 RESID 125 (P): CA 62.385 62.385 62.221 0.164 RESID 125 (P): CB 27.782 27.782 29.491 -1.709 RESID 126 (V): N 116.294 116.294 118.795 -2.501 RESID 126 (V): C 176.590 176.590 177.221 -0.631 RESID 126 (V): CA 65.363 65.363 65.826 -0.464 RESID 126 (V): CB 29.835 29.835 30.779 -0.944 RESID 126 (V): H 8.970 8.970 8.039 0.931 RESID 127 (G): N 106.447 106.447 108.397 -1.950 RESID 127 (G): C 174.703 174.703 175.779 -1.076 RESID 127 (G): CA 46.749 46.749 47.416 -0.667 RESID 127 (G): H 7.652 7.652 8.542 -0.890 RESID 128 (E): N 121.623 121.623 121.893 -0.270 RESID 128 (E): C 179.564 179.564 178.877 0.687 RESID 128 (E): CA 57.803 57.803 59.775 -1.972 RESID 128 (E): CB 28.431 28.431 29.110 -0.679 RESID 128 (E): H 7.487 7.487 7.513 -0.026 RESID 129 (I): N 121.512 121.512 120.295 1.217 RESID 129 (I): C 176.160 176.160 177.423 -1.263 RESID 129 (I): CA 64.812 64.812 63.476 1.336 RESID 129 (I): CB 37.048 37.048 36.582 0.466 RESID 129 (I): H 7.989 7.989 8.010 -0.021 RESID 130 (Y): N 117.173 117.173 120.105 -2.932 RESID 130 (Y): C 178.253 178.253 177.323 0.930 RESID 130 (Y): CA 55.781 55.781 60.250 -4.469 RESID 130 (Y): CB 35.821 35.821 37.769 -1.948 RESID 130 (Y): H 7.165 7.165 7.700 -0.535 RESID 131 (K): N 116.783 116.783 119.484 -2.701 RESID 131 (K): C 177.704 177.704 178.591 -0.887 RESID 131 (K): CA 59.987 59.987 59.776 0.211 RESID 131 (K): CB 31.065 31.065 32.152 -1.087 RESID 131 (K): H 7.893 7.893 7.811 0.082 RESID 132 (R): N 118.109 118.109 119.682 -1.573 RESID 132 (R): C 179.163 179.163 178.797 0.366 RESID 132 (R): CA 59.443 59.443 59.620 -0.176 RESID 132 (R): CB 28.311 28.311 30.038 -1.727 RESID 132 (R): H 7.444 7.444 7.767 -0.323 RESID 133 (W): N 122.208 122.208 118.535 3.673 RESID 133 (W): C 178.412 178.412 178.929 -0.517 RESID 133 (W): CA 57.982 57.982 58.838 -0.856 RESID 133 (W): CB 28.473 28.473 28.571 -0.098 RESID 133 (W): H 7.848 7.848 7.541 0.307 RESID 134 (I): N 119.377 119.377 120.021 -0.644 RESID 134 (I): C 178.229 178.229 178.287 -0.058 RESID 134 (I): CA 64.967 64.967 65.797 -0.830 RESID 134 (I): CB 36.899 36.899 37.480 -0.581 RESID 134 (I): H 8.366 8.366 7.917 0.449 RESID 135 (I): N 121.583 121.583 120.028 1.555 RESID 135 (I): C 178.458 178.458 178.095 0.363 RESID 135 (I): CA 65.759 65.759 65.380 0.379 RESID 135 (I): CB 36.560 36.560 37.700 -1.140 RESID 135 (I): H 8.721 8.721 8.139 0.582 RESID 136 (L): N 122.910 122.910 120.926 1.984 RESID 136 (L): C 180.667 180.667 178.839 1.828 RESID 136 (L): CA 58.390 58.390 58.041 0.349 RESID 136 (L): CB 40.278 40.278 41.372 -1.094 RESID 136 (L): H 8.195 8.195 8.223 -0.028 RESID 137 (G): N 108.295 108.295 106.779 1.516 RESID 137 (G): C 175.559 175.559 176.147 -0.588 RESID 137 (G): CA 47.061 47.061 47.170 -0.109 RESID 137 (G): H 8.105 8.105 8.005 0.100 RESID 138 (L): N 123.082 123.082 122.569 0.513 RESID 138 (L): C 178.850 178.850 178.657 0.193 RESID 138 (L): CA 57.568 57.568 57.776 -0.208 RESID 138 (L): CB 40.986 40.986 41.612 -0.626 RESID 138 (L): H 9.333 9.333 8.344 0.989 RESID 139 (N): N 117.938 117.938 117.611 0.327 RESID 139 (N): C 177.742 177.742 177.459 0.283 RESID 139 (N): CA 56.583 56.583 56.518 0.065 RESID 139 (N): CB 38.574 38.574 38.391 0.183 RESID 139 (N): H 8.607 8.607 8.367 0.240 RESID 140 (K): N 119.634 119.634 119.998 -0.364 RESID 140 (K): C 178.941 178.941 179.191 -0.250 RESID 140 (K): CA 59.532 59.532 59.515 0.017 RESID 140 (K): CB 31.590 31.590 32.425 -0.834 RESID 140 (K): H 7.489 7.489 7.597 -0.108 RESID 141 (I): N 120.495 120.495 120.188 0.307 RESID 141 (I): C 178.242 178.242 178.328 -0.086 RESID 141 (I): CA 64.715 64.715 65.191 -0.476 RESID 141 (I): CB 37.361 37.361 38.162 -0.801 RESID 141 (I): H 7.820 7.820 7.959 -0.139 RESID 142 (V): N 118.963 118.963 119.055 -0.092 RESID 142 (V): C 178.837 178.837 177.715 1.122 RESID 142 (V): CA 65.102 65.102 65.711 -0.609 RESID 142 (V): CB 30.802 30.802 31.527 -0.725 RESID 142 (V): H 8.420 8.420 8.119 0.301 RESID 143 (R): N 118.110 118.110 119.234 -1.124 RESID 143 (R): C 177.905 177.905 178.037 -0.132 RESID 143 (R): CA 58.020 58.020 58.606 -0.586 RESID 143 (R): CB 29.103 29.103 30.551 -1.448 RESID 143 (R): H 7.513 7.513 8.095 -0.582 RESID 144 (M): N 118.063 118.063 115.917 2.146 RESID 144 (M): CA 57.002 57.002 56.668 0.334 RESID 144 (M): CB 31.937 31.937 33.114 -1.177 RESID 144 (M): H 7.708 7.708 7.599 0.109 RESID 150 (I): C 175.950 175.950 176.657 -0.707 RESID 150 (I): CA 54.937 54.937 63.529 -8.592 RESID 151 (L): N 121.739 121.739 122.850 -1.111 RESID 151 (L): C 179.081 179.081 177.259 1.822 RESID 151 (L): CA 57.887 57.887 57.883 0.004 RESID 151 (L): CB 40.276 40.276 41.816 -1.540 RESID 151 (L): H 8.088 8.088 7.872 0.216 RESID 152 (D): N 116.919 116.919 115.855 1.064 RESID 152 (D): CA 54.733 54.733 52.999 1.734 RESID 152 (D): CB 37.577 37.577 40.782 -3.205 RESID 152 (D): H 8.280 8.280 8.348 -0.068 RESID 154 (R): C 175.767 175.767 175.659 0.108 RESID 154 (R): CA 53.765 53.765 53.654 0.111 RESID 154 (R): CB 31.828 31.828 32.483 -0.656 RESID 155 (Q): N 127.597 127.597 125.123 2.474 RESID 155 (Q): C 177.138 177.138 176.178 0.960 RESID 155 (Q): CA 55.402 55.402 55.993 -0.591 RESID 155 (Q): CB 26.369 26.369 28.948 -2.579 RESID 155 (Q): H 7.702 7.702 7.682 0.020 RESID 156 (G): N 116.971 116.971 113.561 3.410 RESID 156 (G): C 173.487 173.487 174.851 -1.364 RESID 156 (G): CA 44.620 44.620 43.377 1.243 RESID 156 (G): H 9.766 9.766 9.031 0.735 RESID 157 (P): C 177.024 177.024 177.217 -0.193 RESID 157 (P): CA 65.236 65.236 64.673 0.563 RESID 158 (K): N 115.398 115.398 115.991 -0.593 RESID 158 (K): C 175.647 175.647 175.713 -0.066 RESID 158 (K): CA 53.552 53.552 55.272 -1.720 RESID 158 (K): CB 31.288 31.288 32.792 -1.504 RESID 158 (K): H 8.449 8.449 8.049 0.400 RESID 159 (E): N 126.015 126.015 122.118 3.897 RESID 159 (E): C 174.613 174.613 174.871 -0.258 RESID 159 (E): CA 53.094 53.094 53.586 -0.492 RESID 159 (E): CB 30.960 30.960 30.302 0.658 RESID 159 (E): H 6.965 6.965 7.549 -0.584 RESID 160 (P): C 177.549 177.549 176.962 0.587 RESID 160 (P): CA 62.981 62.981 63.223 -0.242 RESID 160 (P): CB 31.569 31.569 32.132 -0.563 RESID 161 (F): N 128.330 128.330 125.353 2.977 RESID 161 (F): C 176.802 176.802 177.000 -0.198 RESID 161 (F): CA 62.509 62.509 62.186 0.323 RESID 161 (F): CB 38.425 38.425 39.700 -1.275 RESID 161 (F): H 9.365 9.365 9.159 0.206 RESID 162 (R): N 115.935 115.935 117.203 -1.268 RESID 162 (R): C 177.306 177.306 177.519 -0.213 RESID 162 (R): CA 59.309 59.309 59.313 -0.004 RESID 162 (R): CB 28.973 28.973 29.202 -0.229 RESID 162 (R): H 8.955 8.955 8.641 0.314 RESID 163 (D): N 119.341 119.341 120.764 -1.423 RESID 163 (D): C 178.200 178.200 178.033 0.167 RESID 163 (D): CA 56.673 56.673 56.895 -0.222 RESID 163 (D): CB 39.404 39.404 40.688 -1.284 RESID 163 (D): H 6.915 6.915 7.758 -0.843 RESID 164 (Y): N 124.517 124.517 122.594 1.923 RESID 164 (Y): C 176.010 176.010 177.403 -1.393 RESID 164 (Y): CA 59.022 59.022 60.513 -1.491 RESID 164 (Y): CB 37.334 37.334 38.227 -0.893 RESID 164 (Y): H 7.449 7.449 7.639 -0.190 RESID 165 (V): N 120.308 120.308 118.714 1.594 RESID 165 (V): C 177.809 177.809 178.199 -0.390 RESID 165 (V): CA 66.119 66.119 66.887 -0.768 RESID 165 (V): CB 30.516 30.516 30.374 0.142 RESID 165 (V): H 8.233 8.233 7.950 0.283 RESID 166 (D): N 118.556 118.556 119.665 -1.109 RESID 166 (D): C 178.967 178.967 178.765 0.202 RESID 166 (D): CA 57.397 57.397 57.550 -0.153 RESID 166 (D): CB 40.402 40.402 40.191 0.211 RESID 166 (D): H 7.477 7.477 7.811 -0.334 RESID 167 (R): N 119.305 119.305 120.288 -0.983 RESID 167 (R): C 179.130 179.130 178.472 0.658 RESID 167 (R): CA 59.632 59.632 59.340 0.292 RESID 167 (R): CB 29.301 29.301 30.288 -0.987 RESID 167 (R): H 7.763 7.763 7.871 -0.108 RESID 168 (F): N 124.615 124.615 120.967 3.648 RESID 168 (F): CA 61.879 61.879 61.739 0.140 RESID 168 (F): H 8.964 8.964 8.608 0.356 RESID 193 (N): C 175.073 175.073 173.911 1.162 RESID 193 (N): CA 52.412 52.412 53.053 -0.641 RESID 193 (N): CB 37.527 37.527 40.022 -2.495 RESID 194 (A): N 124.930 124.930 122.565 2.365 RESID 194 (A): C 175.707 175.707 176.999 -1.292 RESID 194 (A): CA 51.299 51.299 52.000 -0.701 RESID 194 (A): CB 17.885 17.885 19.588 -1.703 RESID 194 (A): H 7.170 7.170 7.443 -0.273 RESID 195 (N): N 119.594 119.594 119.716 -0.122 RESID 195 (N): C 172.979 172.979 175.282 -2.303 RESID 195 (N): CA 50.967 50.967 52.116 -1.149 RESID 195 (N): CB 34.808 34.808 37.358 -2.550 RESID 195 (N): H 8.983 8.983 8.368 0.615 RESID 196 (P): C 178.957 178.957 178.138 0.819 RESID 196 (P): CA 66.313 66.313 66.242 0.072 RESID 196 (P): CB 31.188 31.188 31.771 -0.583 RESID 197 (D): N 115.874 115.874 117.159 -1.285 RESID 197 (D): C 179.114 179.114 178.492 0.622 RESID 197 (D): CA 56.882 56.882 56.602 0.280 RESID 197 (D): CB 40.320 40.320 40.338 -0.018 RESID 197 (D): H 7.625 7.625 8.690 -1.065 RESID 198 (C): N 116.924 116.924 119.763 -2.839 RESID 198 (C): C 176.465 176.465 176.119 0.346 RESID 198 (C): CA 63.169 63.169 61.850 1.319 RESID 198 (C): CB 27.167 27.167 28.295 -1.128 RESID 198 (C): H 8.464 8.464 8.877 -0.413 RESID 199 (K): N 122.133 122.133 120.722 1.411 RESID 199 (K): C 178.115 178.115 178.511 -0.396 RESID 199 (K): CA 60.964 60.964 60.069 0.895 RESID 199 (K): CB 31.361 31.361 32.213 -0.852 RESID 199 (K): H 9.412 9.412 8.467 0.945 RESID 200 (T): N 113.262 113.262 114.965 -1.703 RESID 200 (T): C 176.415 176.415 176.539 -0.124 RESID 200 (T): CA 66.219 66.219 66.566 -0.347 RESID 200 (T): CB 68.297 68.297 68.651 -0.354 RESID 200 (T): H 7.494 7.494 7.556 -0.062 RESID 201 (I): N 122.732 122.732 120.818 1.914 RESID 201 (I): C 178.415 178.415 178.251 0.164 RESID 201 (I): CA 63.967 63.967 64.171 -0.204 RESID 201 (I): CB 37.242 37.242 37.848 -0.606 RESID 201 (I): H 6.728 6.728 7.102 -0.374 RESID 202 (L): N 119.251 119.251 119.948 -0.697 RESID 202 (L): C 180.658 180.658 178.864 1.794 RESID 202 (L): CA 57.064 57.064 57.778 -0.714 RESID 202 (L): CB 40.987 40.987 41.364 -0.377 RESID 202 (L): H 8.385 8.385 8.421 -0.036 RESID 203 (K): N 119.240 119.240 117.520 1.720 RESID 203 (K): C 178.347 178.347 177.117 1.230 RESID 203 (K): CA 58.297 58.297 58.267 0.030 RESID 203 (K): CB 30.704 30.704 32.206 -1.502 RESID 203 (K): H 8.395 8.395 8.562 -0.167 RESID 204 (A): N 120.584 120.584 121.480 -0.896 RESID 204 (A): C 178.811 178.811 177.422 1.389 RESID 204 (A): CA 52.939 52.939 51.860 1.079 RESID 204 (A): CB 17.462 17.462 19.304 -1.842 RESID 204 (A): H 7.115 7.115 7.438 -0.323 RESID 205 (L): N 118.684 118.684 120.260 -1.576 RESID 205 (L): C 178.468 178.468 177.484 0.984 RESID 205 (L): CA 55.890 55.890 54.113 1.777 RESID 205 (L): CB 41.404 41.404 42.800 -1.395 RESID 205 (L): H 7.352 7.352 7.186 0.166 RESID 206 (G): N 104.984 104.984 107.553 -2.569 RESID 206 (G): C 171.732 171.732 174.629 -2.897 RESID 206 (G): CA 43.912 43.912 44.375 -0.463 RESID 206 (G): H 7.381 7.381 8.370 -0.989 RESID 207 (P): C 178.227 178.227 177.650 0.577 RESID 207 (P): CA 63.017 63.017 63.808 -0.791 RESID 207 (P): CB 30.945 30.945 32.034 -1.089 RESID 208 (G): N 110.320 110.320 106.505 3.815 RESID 208 (G): C 174.622 174.622 173.522 1.100 RESID 208 (G): CA 44.911 44.911 44.422 0.488 RESID 208 (G): H 8.686 8.686 8.289 0.397 RESID 209 (A): N 123.707 123.707 124.957 -1.250 RESID 209 (A): C 177.737 177.737 177.460 0.277 RESID 209 (A): CA 52.003 52.003 52.442 -0.439 RESID 209 (A): CB 18.744 18.744 19.462 -0.719 RESID 209 (A): H 7.150 7.150 7.802 -0.652 RESID 210 (T): N 113.619 113.619 118.620 -5.001 RESID 210 (T): C 175.876 175.876 175.888 -0.012 RESID 210 (T): CA 60.024 60.024 61.228 -1.204 RESID 210 (T): CB 70.901 70.901 70.056 0.845 RESID 210 (T): H 8.527 8.527 7.804 0.723 RESID 211 (L): N 122.955 122.955 126.439 -3.484 RESID 211 (L): C 179.156 179.156 177.991 1.165 RESID 211 (L): CA 57.708 57.708 58.169 -0.461 RESID 211 (L): CB 40.105 40.105 41.477 -1.373 RESID 211 (L): H 8.744 8.744 8.766 -0.022 RESID 212 (E): N 117.895 117.895 117.219 0.676 RESID 212 (E): C 179.562 179.562 178.678 0.884 RESID 212 (E): CA 59.890 59.890 59.549 0.341 RESID 212 (E): CB 28.175 28.175 28.526 -0.351 RESID 212 (E): H 8.475 8.475 8.938 -0.463 RESID 213 (E): N 120.952 120.952 120.438 0.514 RESID 213 (E): C 180.145 180.145 179.325 0.820 RESID 213 (E): CA 58.972 58.972 58.894 0.078 RESID 213 (E): CB 28.702 28.702 29.380 -0.678 RESID 213 (E): H 7.697 7.697 7.385 0.312 RESID 214 (M): N 120.336 120.336 119.080 1.256 RESID 214 (M): C 177.479 177.479 178.405 -0.926 RESID 214 (M): CA 59.799 59.799 59.746 0.053 RESID 214 (M): CB 32.189 32.189 32.658 -0.469 RESID 214 (M): H 8.425 8.425 8.431 -0.006 RESID 215 (M): N 117.288 117.288 119.448 -2.160 RESID 215 (M): C 179.727 179.727 177.932 1.795 RESID 215 (M): CA 58.940 58.940 58.478 0.462 RESID 215 (M): CB 31.779 31.779 32.269 -0.490 RESID 215 (M): H 8.724 8.724 8.401 0.323 RESID 216 (T): N 117.071 117.071 112.522 4.549 RESID 216 (T): C 176.723 176.723 177.066 -0.343 RESID 216 (T): CA 66.075 66.075 65.929 0.146 RESID 216 (T): CB 68.086 68.086 68.627 -0.541 RESID 216 (T): H 8.249 8.249 8.026 0.223 RESID 217 (A): N 123.326 123.326 125.261 -1.935 RESID 217 (A): C 179.598 179.598 178.912 0.686 RESID 217 (A): CA 54.428 54.428 54.511 -0.083 RESID 217 (A): CB 18.026 18.026 18.450 -0.424 RESID 217 (A): H 7.888 7.888 8.260 -0.372 RESID 218 (C): N 111.345 111.345 115.977 -4.632 RESID 218 (C): C 175.569 175.569 174.116 1.453 RESID 218 (C): CA 59.945 59.945 58.068 1.877 RESID 218 (C): CB 27.627 27.627 27.041 0.586 RESID 218 (C): H 7.323 7.323 7.740 -0.417 RESID 219 (Q): N 122.489 122.489 121.508 0.981 RESID 219 (Q): C 176.515 176.515 176.456 0.059 RESID 219 (Q): CA 57.867 57.867 57.258 0.609 RESID 219 (Q): CB 27.685 27.685 28.673 -0.988 RESID 219 (Q): H 7.449 7.449 7.419 0.030 RESID 220 (G): N 109.961 109.961 114.186 -4.225 RESID 220 (G): C 174.537 174.537 174.167 0.370 RESID 220 (G): CA 44.908 44.908 45.500 -0.592 RESID 220 (G): H 8.537 8.537 8.661 -0.124 N HA C CA CB H RESID 3 (V): 0.291 ----- -0.301 -1.501 -1.945 -0.184 RESID 4 (Q): 0.553 ----- 1.597 0.446 0.080 -0.127 RESID 5 (N): 3.506 ----- -0.131 -2.776 -1.703 -0.140 RESID 6 (L): -3.398 ----- 0.397 0.313 0.195 -0.429 RESID 7 (Q): -2.390 ----- -0.360 0.247 -1.712 -1.265 RESID 8 (G): 0.447 ----- 0.045 0.114 ----- 0.240 RESID 9 (Q): 0.361 ----- -0.548 -1.267 -0.950 0.099 RESID 10 (M): -1.049 ----- -0.639 0.200 -0.487 -0.201 RESID 11 (V): 4.780 ----- 0.335 0.713 -1.115 0.193 RESID 12 (H): -0.245 ----- ----- 0.289 0.893 -0.029 RESID 13 (Q): -0.702 ----- -0.641 -0.712 0.666 -0.025 RESID 14 (A): -1.131 ----- 0.178 -0.583 -1.682 -0.162 RESID 15 (I): -1.260 ----- -1.672 -0.487 -0.547 -0.230 RESID 16 (S): 0.647 ----- -0.012 -2.175 -0.461 0.165 RESID 17 (P): ----- ----- 0.569 -0.567 -0.706 ----- RESID 18 (R): -0.381 ----- 1.000 -1.141 -0.827 -0.754 RESID 19 (T): 3.987 ----- -0.636 0.133 -0.514 0.279 RESID 20 (L): -1.671 ----- -1.011 -0.330 -1.298 -0.621 RESID 21 (N): -1.291 ----- -0.196 -0.335 -0.172 0.182 RESID 22 (A): -1.221 ----- ----- -0.690 -0.776 -0.334 RESID 23 (W): ----- ----- -2.229 -1.939 ----- ----- RESID 24 (V): -1.045 ----- 0.749 0.012 -1.152 0.004 RESID 25 (K): -2.423 ----- 0.181 -0.148 -1.097 0.128 RESID 26 (V): ----- ----- -0.612 -1.263 ----- ----- RESID 27 (V): 1.353 ----- 1.566 -1.072 ----- -0.057 RESID 28 (E): 1.082 ----- -0.703 -0.539 -0.539 0.642 RESID 29 (E): -1.964 ----- -0.227 -0.032 -0.490 -0.016 RESID 30 (K): -3.617 ----- 1.007 0.922 1.485 0.029 RESID 31 (A): 0.179 ----- -2.789 -1.875 -2.029 0.458 RESID 32 (F): -4.032 ----- 0.098 1.560 -1.478 -1.079 RESID 33 (S): -3.910 ----- -1.282 -0.700 -0.985 -0.477 RESID 34 (P): ----- ----- 0.196 0.403 -0.935 ----- RESID 35 (E): -1.311 ----- -1.369 -0.643 -0.193 -0.318 RESID 36 (V): -2.385 ----- -1.026 -1.434 -0.918 0.218 RESID 37 (I): -1.101 ----- 0.293 0.911 -1.073 -0.160 RESID 38 (P): ----- ----- 1.158 -0.945 -1.889 ----- RESID 39 (M): -0.215 ----- -1.024 0.494 -0.438 -0.518 RESID 40 (F): -0.147 ----- 1.627 -0.153 -1.190 -0.242 RESID 41 (S): -0.705 ----- -0.892 0.777 ----- 0.253 RESID 42 (A): -2.545 ----- 0.447 -0.395 -1.143 0.136 RESID 43 (L): ----- ----- -1.586 -1.232 ----- ----- RESID 44 (S): -2.543 ----- 1.186 -0.199 0.573 -0.462 RESID 45 (E): 4.239 ----- 0.903 0.333 -1.104 -0.077 RESID 46 (G): 4.531 ----- 0.071 0.401 ----- 0.502 RESID 47 (A): -4.273 ----- 1.420 0.603 -0.218 -0.013 RESID 48 (T): -6.350 ----- -0.002 -0.752 0.050 0.650 RESID 49 (P): ----- ----- -1.426 0.495 -1.879 ----- RESID 50 (Q): -0.872 ----- 1.054 0.673 0.072 -0.176 RESID 51 (D): 0.234 ----- -0.858 -0.120 0.111 0.198 RESID 52 (L): 0.446 ----- -0.019 -0.497 -2.410 -0.310 RESID 53 (N): 0.580 ----- 0.201 -0.329 -1.603 0.196 RESID 54 (T): 1.423 ----- 0.341 -0.002 -1.303 0.300 RESID 55 (M): 0.519 ----- 0.538 2.048 0.283 -0.061 RESID 56 (L): 1.370 ----- -0.594 0.262 -1.170 0.524 RESID 57 (N): -2.078 ----- -0.885 -1.747 -1.123 -0.230 RESID 58 (T): -4.357 ----- -0.634 -2.353 -0.231 -0.384 RESID 59 (V): 4.118 ----- -0.626 2.615 -0.322 -0.210 RESID 60 (G): 2.079 ----- -0.784 -2.319 ----- 0.692 RESID 61 (G): 0.477 ----- -1.435 -1.081 ----- -0.175 RESID 62 (H): -2.773 ----- ----- -0.529 0.656 0.489 RESID 63 (Q): -4.866 ----- 1.079 0.445 -1.413 0.358 RESID 64 (A): 0.430 ----- 1.428 -0.088 -0.903 0.127 RESID 65 (A): -0.096 ----- -0.256 -0.467 -1.161 -0.317 RESID 66 (M): -2.870 ----- 1.210 -1.858 -2.271 -0.167 RESID 67 (Q): 0.988 ----- 0.056 -0.131 -1.202 0.008 RESID 68 (M): 0.694 ----- 0.898 -1.219 -0.829 -0.085 RESID 69 (L): 3.392 ----- -0.338 0.537 -0.528 -0.102 RESID 70 (K): -0.876 ----- 0.188 -0.963 -1.504 -0.071 RESID 71 (E): 0.944 ----- 0.211 -0.299 -1.187 0.209 RESID 72 (T): 0.216 ----- -0.587 0.119 -0.677 0.044 RESID 73 (I): 0.640 ----- -0.393 0.496 -0.750 -0.271 RESID 74 (N): -1.512 ----- 1.480 -1.404 -1.596 -0.390 RESID 75 (E): 1.460 ----- 0.809 -0.788 -1.218 0.027 RESID 76 (E): 2.175 ----- 0.921 -0.635 -2.187 -0.020 RESID 77 (A): 2.985 ----- -0.694 -0.441 -1.321 0.295 RESID 78 (A): -1.149 ----- 1.627 -0.269 -1.496 -0.208 RESID 79 (E): 1.965 ----- 0.019 -0.618 -1.376 0.058 RESID 80 (W): -0.473 ----- 1.724 0.781 -0.745 -0.256 RESID 81 (D): 2.030 ----- 0.217 0.400 -0.747 -0.062 RESID 82 (R): 1.342 ----- 0.152 0.533 -0.615 0.392 RESID 83 (L): -0.216 ----- -0.880 -1.506 -1.038 -0.324 RESID 84 (H): 2.876 ----- ----- -0.201 -2.013 -0.266 RESID 85 (P): ----- ----- 0.327 0.143 -1.492 ----- RESID 86 (V): -2.632 ----- 0.527 -1.535 -0.503 -0.155 RESID 87 (H): -0.830 ----- ----- -0.101 -2.468 0.265 RESID 88 (A): -1.352 ----- -0.364 -0.481 -0.665 -0.014 RESID 89 (G): 1.113 ----- -1.682 -0.161 ----- 0.650 RESID 90 (P): ----- ----- 0.592 0.036 -1.173 ----- RESID 91 (I): 0.662 ----- -0.439 0.140 0.428 0.072 RESID 92 (A): 0.235 ----- -1.863 -0.847 -1.499 -0.112 RESID 93 (P): ----- ----- 1.115 -1.003 -1.257 ----- RESID 94 (G): 8.311 ----- 0.359 0.093 ----- 0.553 RESID 95 (Q): 1.183 ----- 0.187 -0.263 -1.902 0.032 RESID 96 (M): 1.464 ----- 0.848 -0.368 -1.098 0.137 RESID 97 (R): -1.645 ----- -0.790 -1.389 -1.871 0.213 RESID 98 (E): 0.633 ----- -0.698 -0.653 -0.803 -0.143 RESID 99 (P): ----- ----- 0.761 0.192 ----- ----- RESID 100 (R): 1.648 ----- 0.007 -2.397 -2.117 1.203 RESID 101 (G): 7.725 ----- -0.109 0.735 ----- 2.353 RESID 102 (S): -1.085 ----- 0.976 -1.198 -1.290 0.725 RESID 103 (D): -0.064 ----- 1.848 -0.602 0.283 -0.095 RESID 104 (I): 7.071 ----- -3.811 1.249 -1.711 -0.079 RESID 105 (A): -5.572 ----- -0.225 -1.652 -1.659 -0.673 RESID 106 (G): -3.848 ----- -1.611 -1.231 ----- -0.497 RESID 107 (T): -1.618 ----- 1.575 -1.026 -0.908 0.248 RESID 108 (T): -7.901 ----- 0.251 -1.378 -0.664 -0.522 RESID 109 (S): -3.448 ----- 1.035 -3.329 1.302 -0.851 RESID 110 (T): -4.094 ----- 0.386 -1.851 0.471 0.461 RESID 111 (L): -1.143 ----- -0.071 -1.433 -1.742 0.134 RESID 112 (Q): -3.235 ----- 1.913 -0.360 -0.792 -0.749 RESID 113 (E): 3.190 ----- -1.385 -1.151 -0.461 -0.950 RESID 114 (Q): -1.354 ----- -0.564 0.190 -2.012 -0.284 RESID 115 (I): -1.602 ----- 1.395 0.129 -0.366 -0.105 RESID 116 (G): 3.104 ----- 0.505 -0.058 ----- -0.017 RESID 117 (W): 0.668 ----- 0.324 3.329 -2.847 0.469 RESID 118 (M): -1.030 ----- 0.195 0.451 0.812 0.145 RESID 119 (T): -3.956 ----- -1.168 -0.579 0.138 0.057 RESID 120 (H): 0.022 ----- ----- 0.006 -2.788 -0.631 RESID 121 (N): -0.351 ----- -0.717 -2.390 0.857 -0.001 RESID 123 (P): ----- ----- 1.168 0.901 -0.384 ----- RESID 124 (I): 0.835 ----- 1.465 1.514 -0.712 -0.481 RESID 125 (P): ----- ----- -0.271 0.164 -1.709 ----- RESID 126 (V): -2.501 ----- -0.631 -0.464 -0.944 0.931 RESID 127 (G): -1.950 ----- -1.076 -0.667 ----- -0.890 RESID 128 (E): -0.270 ----- 0.687 -1.972 -0.679 -0.026 RESID 129 (I): 1.217 ----- -1.263 1.336 0.466 -0.021 RESID 130 (Y): -2.932 ----- 0.930 -4.469 -1.948 -0.535 RESID 131 (K): -2.701 ----- -0.887 0.211 -1.087 0.082 RESID 132 (R): -1.573 ----- 0.366 -0.176 -1.727 -0.323 RESID 133 (W): 3.673 ----- -0.517 -0.856 -0.098 0.307 RESID 134 (I): -0.644 ----- -0.058 -0.830 -0.581 0.449 RESID 135 (I): 1.555 ----- 0.363 0.379 -1.140 0.582 RESID 136 (L): 1.984 ----- 1.828 0.349 -1.094 -0.028 RESID 137 (G): 1.516 ----- -0.588 -0.109 ----- 0.100 RESID 138 (L): 0.513 ----- 0.193 -0.208 -0.626 0.989 RESID 139 (N): 0.327 ----- 0.283 0.065 0.183 0.240 RESID 140 (K): -0.364 ----- -0.250 0.017 -0.834 -0.108 RESID 141 (I): 0.307 ----- -0.086 -0.476 -0.801 -0.139 RESID 142 (V): -0.092 ----- 1.122 -0.609 -0.725 0.301 RESID 143 (R): -1.124 ----- -0.132 -0.586 -1.448 -0.582 RESID 144 (M): 2.146 ----- ----- 0.334 -1.177 0.109 RESID 150 (I): ----- ----- -0.707 -8.592 ----- ----- RESID 151 (L): -1.111 ----- 1.822 0.004 -1.540 0.216 RESID 152 (D): 1.064 ----- ----- 1.734 -3.205 -0.068 RESID 154 (R): ----- ----- 0.108 0.111 -0.656 ----- RESID 155 (Q): 2.474 ----- 0.960 -0.591 -2.579 0.020 RESID 156 (G): 3.410 ----- -1.364 1.243 ----- 0.735 RESID 157 (P): ----- ----- -0.193 0.563 ----- ----- RESID 158 (K): -0.593 ----- -0.066 -1.720 -1.504 0.400 RESID 159 (E): 3.897 ----- -0.258 -0.492 0.658 -0.584 RESID 160 (P): ----- ----- 0.587 -0.242 -0.563 ----- RESID 161 (F): 2.977 ----- -0.198 0.323 -1.275 0.206 RESID 162 (R): -1.268 ----- -0.213 -0.004 -0.229 0.314 RESID 163 (D): -1.423 ----- 0.167 -0.222 -1.284 -0.843 RESID 164 (Y): 1.923 ----- -1.393 -1.491 -0.893 -0.190 RESID 165 (V): 1.594 ----- -0.390 -0.768 0.142 0.283 RESID 166 (D): -1.109 ----- 0.202 -0.153 0.211 -0.334 RESID 167 (R): -0.983 ----- 0.658 0.292 -0.987 -0.108 RESID 168 (F): 3.648 ----- ----- 0.140 ----- 0.356 RESID 193 (N): ----- ----- 1.162 -0.641 -2.495 ----- RESID 194 (A): 2.365 ----- -1.292 -0.701 -1.703 -0.273 RESID 195 (N): -0.122 ----- -2.303 -1.149 -2.550 0.615 RESID 196 (P): ----- ----- 0.819 0.072 -0.583 ----- RESID 197 (D): -1.285 ----- 0.622 0.280 -0.018 -1.065 RESID 198 (C): -2.839 ----- 0.346 1.319 -1.128 -0.413 RESID 199 (K): 1.411 ----- -0.396 0.895 -0.852 0.945 RESID 200 (T): -1.703 ----- -0.124 -0.347 -0.354 -0.062 RESID 201 (I): 1.914 ----- 0.164 -0.204 -0.606 -0.374 RESID 202 (L): -0.697 ----- 1.794 -0.714 -0.377 -0.036 RESID 203 (K): 1.720 ----- 1.230 0.030 -1.502 -0.167 RESID 204 (A): -0.896 ----- 1.389 1.079 -1.842 -0.323 RESID 205 (L): -1.576 ----- 0.984 1.777 -1.395 0.166 RESID 206 (G): -2.569 ----- -2.897 -0.463 ----- -0.989 RESID 207 (P): ----- ----- 0.577 -0.791 -1.089 ----- RESID 208 (G): 3.815 ----- 1.100 0.488 ----- 0.397 RESID 209 (A): -1.250 ----- 0.277 -0.439 -0.719 -0.652 RESID 210 (T): -5.001 ----- -0.012 -1.204 0.845 0.723 RESID 211 (L): -3.484 ----- 1.165 -0.461 -1.373 -0.022 RESID 212 (E): 0.676 ----- 0.884 0.341 -0.351 -0.463 RESID 213 (E): 0.514 ----- 0.820 0.078 -0.678 0.312 RESID 214 (M): 1.256 ----- -0.926 0.053 -0.469 -0.006 RESID 215 (M): -2.160 ----- 1.795 0.462 -0.490 0.323 RESID 216 (T): 4.549 ----- -0.343 0.146 -0.541 0.223 RESID 217 (A): -1.935 ----- 0.686 -0.083 -0.424 -0.372 RESID 218 (C): -4.632 ----- 1.453 1.877 0.586 -0.417 RESID 219 (Q): 0.981 ----- 0.059 0.609 -0.988 0.030 RESID 220 (G): -4.225 ----- 0.370 -0.592 ----- -0.124 DATA CS_STAT_INFO N RMS: 2.571 ppm Count: 168 Average Difference: 0.129 +/- 2.575 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.000 ppm Count: 179 Average Difference: -0.060 +/- 1.001 ppm DATA CS_STAT_INFO CA RMS: 1.218 ppm Count: 188 Average Difference: 0.330 +/- 1.176 ppm DATA CS_STAT_INFO CB RMS: 1.268 ppm Count: 164 Average Difference: 0.911 +/- 0.884 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 168 Average Difference: 0.011 +/- 0.461 ppm ############################################################################ For conformer 59: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 118.212 3.585 RESID 2 (I): C 175.076 175.076 174.266 0.810 RESID 2 (I): CA 60.065 60.065 58.950 1.115 RESID 2 (I): CB 36.922 36.922 40.225 -3.303 RESID 2 (I): H 8.833 8.833 8.121 0.712 RESID 3 (V): N 123.386 123.386 123.533 -0.147 RESID 3 (V): C 173.600 173.600 174.640 -1.040 RESID 3 (V): CA 58.889 58.889 60.292 -1.403 RESID 3 (V): CB 34.329 34.329 36.194 -1.865 RESID 3 (V): H 8.866 8.866 9.088 -0.222 RESID 4 (Q): N 122.509 122.509 120.932 1.577 RESID 4 (Q): C 176.878 176.878 176.087 0.791 RESID 4 (Q): CA 54.598 54.598 54.126 0.472 RESID 4 (Q): CB 29.830 29.830 30.007 -0.177 RESID 4 (Q): H 8.295 8.295 8.475 -0.180 RESID 5 (N): N 124.919 124.919 122.192 2.727 RESID 5 (N): C 177.265 177.265 177.459 -0.194 RESID 5 (N): CA 50.735 50.735 53.277 -2.542 RESID 5 (N): CB 38.044 38.044 38.910 -0.866 RESID 5 (N): H 8.826 8.826 8.818 0.008 RESID 6 (L): N 119.054 119.054 122.054 -3.000 RESID 6 (L): C 178.117 178.117 177.896 0.221 RESID 6 (L): CA 57.091 57.091 57.215 -0.124 RESID 6 (L): CB 40.486 40.486 40.682 -0.196 RESID 6 (L): H 8.122 8.122 8.578 -0.456 RESID 7 (Q): N 116.418 116.418 117.842 -1.424 RESID 7 (Q): C 176.219 176.219 176.468 -0.249 RESID 7 (Q): CA 55.744 55.744 55.575 0.169 RESID 7 (Q): CB 27.704 27.704 28.721 -1.017 RESID 7 (Q): H 7.508 7.508 7.800 -0.292 RESID 8 (G): N 108.195 108.195 106.721 1.474 RESID 8 (G): C 174.173 174.173 174.044 0.129 RESID 8 (G): CA 44.989 44.989 45.035 -0.046 RESID 8 (G): H 8.030 8.030 7.538 0.492 RESID 9 (Q): N 120.479 120.479 119.120 1.359 RESID 9 (Q): C 175.131 175.131 175.547 -0.416 RESID 9 (Q): CA 53.889 53.889 54.949 -1.060 RESID 9 (Q): CB 28.735 28.735 29.272 -0.537 RESID 9 (Q): H 7.856 7.856 8.119 -0.263 RESID 10 (M): N 121.290 121.290 121.060 0.230 RESID 10 (M): C 175.928 175.928 176.279 -0.351 RESID 10 (M): CA 53.759 53.759 54.167 -0.408 RESID 10 (M): CB 30.347 30.347 31.175 -0.829 RESID 10 (M): H 8.403 8.403 8.550 -0.147 RESID 11 (V): N 120.364 120.364 116.800 3.564 RESID 11 (V): C 174.208 174.208 174.260 -0.052 RESID 11 (V): CA 59.235 59.235 58.679 0.556 RESID 11 (V): CB 34.606 34.606 35.581 -0.976 RESID 11 (V): H 9.036 9.036 8.831 0.205 RESID 12 (H): N 121.877 121.877 122.779 -0.902 RESID 12 (H): CA 56.827 56.827 56.336 0.491 RESID 12 (H): CB 31.713 31.713 30.839 0.874 RESID 12 (H): H 8.642 8.642 8.524 0.118 RESID 13 (Q): N 126.102 126.102 126.963 -0.861 RESID 13 (Q): C 173.703 173.703 174.162 -0.459 RESID 13 (Q): CA 53.626 53.626 54.164 -0.538 RESID 13 (Q): CB 31.524 31.524 30.744 0.780 RESID 13 (Q): H 7.905 7.905 7.752 0.153 RESID 14 (A): N 125.798 125.798 127.040 -1.242 RESID 14 (A): C 178.115 178.115 178.066 0.049 RESID 14 (A): CA 51.739 51.739 52.178 -0.439 RESID 14 (A): CB 18.009 18.009 19.705 -1.696 RESID 14 (A): H 8.248 8.248 8.377 -0.129 RESID 15 (I): N 121.853 121.853 118.249 3.604 RESID 15 (I): C 174.670 174.670 176.168 -1.498 RESID 15 (I): CA 61.604 61.604 61.395 0.209 RESID 15 (I): CB 37.613 37.613 38.165 -0.552 RESID 15 (I): H 8.207 8.207 8.365 -0.158 RESID 16 (S): N 123.681 123.681 121.060 2.621 RESID 16 (S): C 174.298 174.298 174.524 -0.226 RESID 16 (S): CA 55.823 55.823 56.437 -0.614 RESID 16 (S): CB 63.057 63.057 64.130 -1.073 RESID 16 (S): H 8.391 8.391 8.447 -0.056 RESID 17 (P): C 178.827 178.827 177.978 0.849 RESID 17 (P): CA 65.038 65.038 65.166 -0.128 RESID 17 (P): CB 31.142 31.142 31.742 -0.600 RESID 18 (R): N 116.467 116.467 117.078 -0.611 RESID 18 (R): C 179.351 179.351 177.824 1.527 RESID 18 (R): CA 58.853 58.853 59.683 -0.830 RESID 18 (R): CB 28.926 28.926 29.875 -0.949 RESID 18 (R): H 7.914 7.914 7.633 0.281 RESID 19 (T): N 119.838 119.838 117.622 2.216 RESID 19 (T): C 175.796 175.796 176.514 -0.718 RESID 19 (T): CA 65.919 65.919 67.034 -1.115 RESID 19 (T): CB 67.762 67.762 68.341 -0.579 RESID 19 (T): H 7.620 7.620 7.348 0.272 RESID 20 (L): N 121.383 121.383 122.778 -1.395 RESID 20 (L): C 178.591 178.591 178.161 0.430 RESID 20 (L): CA 57.802 57.802 58.315 -0.513 RESID 20 (L): CB 40.426 40.426 41.925 -1.500 RESID 20 (L): H 7.963 7.963 8.469 -0.506 RESID 21 (N): N 116.284 116.284 117.451 -1.167 RESID 21 (N): C 177.526 177.526 177.431 0.095 RESID 21 (N): CA 55.679 55.679 56.621 -0.942 RESID 21 (N): CB 37.657 37.657 38.151 -0.494 RESID 21 (N): H 8.518 8.518 8.322 0.196 RESID 22 (A): N 122.464 122.464 123.797 -1.333 RESID 22 (A): CA 54.486 54.486 55.120 -0.634 RESID 22 (A): CB 17.409 17.409 18.113 -0.704 RESID 22 (A): H 7.686 7.686 8.054 -0.368 RESID 23 (W): C 175.906 175.906 178.039 -2.133 RESID 23 (W): CA 58.118 58.118 60.242 -2.124 RESID 24 (V): N 118.364 118.364 114.687 3.677 RESID 24 (V): C 178.306 178.306 177.739 0.567 RESID 24 (V): CA 66.121 66.121 65.421 0.700 RESID 24 (V): CB 30.675 30.675 31.309 -0.634 RESID 24 (V): H 8.211 8.211 8.145 0.066 RESID 25 (K): N 118.058 118.058 121.181 -3.123 RESID 25 (K): C 178.704 178.704 178.549 0.155 RESID 25 (K): CA 58.386 58.386 58.119 0.267 RESID 25 (K): CB 30.792 30.792 32.008 -1.216 RESID 25 (K): H 7.664 7.664 7.598 0.066 RESID 26 (V): C 177.469 177.469 178.157 -0.688 RESID 26 (V): CA 65.601 65.601 66.870 -1.269 RESID 27 (V): N 120.450 120.450 119.299 1.151 RESID 27 (V): C 179.017 179.017 177.862 1.155 RESID 27 (V): CA 65.332 65.332 66.106 -0.774 RESID 27 (V): H 7.267 7.267 7.465 -0.198 RESID 28 (E): N 120.013 120.013 118.406 1.607 RESID 28 (E): C 178.548 178.548 179.210 -0.662 RESID 28 (E): CA 58.829 58.829 59.370 -0.541 RESID 28 (E): CB 28.996 28.996 29.517 -0.521 RESID 28 (E): H 8.152 8.152 7.551 0.601 RESID 29 (E): N 116.341 116.341 118.807 -2.466 RESID 29 (E): C 178.425 178.425 178.535 -0.110 RESID 29 (E): CA 58.074 58.074 57.989 0.085 RESID 29 (E): CB 29.963 29.963 30.149 -0.186 RESID 29 (E): H 8.016 8.016 8.066 -0.050 RESID 30 (K): N 115.917 115.917 120.653 -4.736 RESID 30 (K): C 176.723 176.723 175.758 0.965 RESID 30 (K): CA 54.979 54.979 54.027 0.952 RESID 30 (K): CB 31.428 31.428 30.249 1.179 RESID 30 (K): H 8.305 8.305 8.336 -0.031 RESID 31 (A): N 123.568 123.568 123.473 0.095 RESID 31 (A): C 174.002 174.002 176.949 -2.947 RESID 31 (A): CA 52.659 52.659 54.591 -1.932 RESID 31 (A): CB 16.561 16.561 18.215 -1.654 RESID 31 (A): H 7.776 7.776 7.319 0.457 RESID 32 (F): N 113.734 113.734 113.876 -0.142 RESID 32 (F): C 174.655 174.655 174.048 0.607 RESID 32 (F): CA 57.609 57.609 54.634 2.975 RESID 32 (F): CB 36.684 36.684 37.441 -0.758 RESID 32 (F): H 7.165 7.165 7.094 0.071 RESID 33 (S): N 114.771 114.771 118.129 -3.358 RESID 33 (S): C 173.330 173.330 174.868 -1.538 RESID 33 (S): CA 56.575 56.575 55.877 0.698 RESID 33 (S): CB 62.710 62.710 64.201 -1.491 RESID 33 (S): H 7.103 7.103 7.375 -0.272 RESID 34 (P): C 178.587 178.587 178.064 0.523 RESID 34 (P): CA 65.758 65.758 65.151 0.607 RESID 34 (P): CB 30.853 30.853 31.780 -0.927 RESID 35 (E): N 116.146 116.146 118.257 -2.111 RESID 35 (E): C 177.344 177.344 178.649 -1.305 RESID 35 (E): CA 58.325 58.325 58.813 -0.488 RESID 35 (E): CB 28.896 28.896 29.273 -0.377 RESID 35 (E): H 8.524 8.524 7.739 0.785 RESID 36 (V): N 117.234 117.234 119.770 -2.536 RESID 36 (V): C 176.812 176.812 177.608 -0.796 RESID 36 (V): CA 64.662 64.662 66.210 -1.548 RESID 36 (V): CB 30.815 30.815 31.736 -0.921 RESID 36 (V): H 8.182 8.182 7.932 0.250 RESID 37 (I): N 119.576 119.576 120.403 -0.827 RESID 37 (I): C 175.364 175.364 174.963 0.401 RESID 37 (I): CA 67.294 67.294 67.116 0.178 RESID 37 (I): CB 34.073 34.073 35.523 -1.450 RESID 37 (I): H 7.438 7.438 7.521 -0.083 RESID 38 (P): C 180.208 180.208 179.061 1.147 RESID 38 (P): CA 64.949 64.949 65.951 -1.002 RESID 38 (P): CB 29.647 29.647 31.593 -1.946 RESID 39 (M): N 116.366 116.366 116.901 -0.535 RESID 39 (M): C 177.328 177.328 178.533 -1.205 RESID 39 (M): CA 57.774 57.774 57.446 0.328 RESID 39 (M): CB 31.107 31.107 31.710 -0.603 RESID 39 (M): H 7.018 7.018 7.579 -0.561 RESID 40 (F): N 120.980 120.980 121.046 -0.066 RESID 40 (F): C 178.739 178.739 177.141 1.598 RESID 40 (F): CA 61.458 61.458 61.629 -0.171 RESID 40 (F): CB 37.615 37.615 38.883 -1.268 RESID 40 (F): H 8.748 8.748 8.957 -0.209 RESID 41 (S): N 114.837 114.837 115.066 -0.229 RESID 41 (S): C 175.784 175.784 176.675 -0.891 RESID 41 (S): CA 61.979 61.979 61.223 0.756 RESID 41 (S): H 8.327 8.327 8.145 0.182 RESID 42 (A): N 122.409 122.409 125.598 -3.189 RESID 42 (A): C 180.423 180.423 180.186 0.237 RESID 42 (A): CA 54.191 54.191 54.582 -0.391 RESID 42 (A): CB 17.418 17.418 18.638 -1.220 RESID 42 (A): H 7.703 7.703 7.609 0.094 RESID 43 (L): C 176.663 176.663 177.909 -1.246 RESID 43 (L): CA 55.701 55.701 56.565 -0.864 RESID 44 (S): N 109.630 109.630 111.077 -1.447 RESID 44 (S): C 174.789 174.789 173.382 1.407 RESID 44 (S): CA 57.060 57.060 57.881 -0.821 RESID 44 (S): CB 62.801 62.801 62.765 0.036 RESID 44 (S): H 7.083 7.083 7.418 -0.335 RESID 45 (E): N 125.573 125.573 120.920 4.653 RESID 45 (E): C 178.209 178.209 177.318 0.891 RESID 45 (E): CA 57.828 57.828 57.284 0.544 RESID 45 (E): CB 28.286 28.286 29.027 -0.741 RESID 45 (E): H 7.005 7.005 7.073 -0.068 RESID 46 (G): N 115.883 115.883 111.510 4.373 RESID 46 (G): C 174.335 174.335 174.246 0.089 RESID 46 (G): CA 45.438 45.438 45.135 0.303 RESID 46 (G): H 9.218 9.218 8.915 0.303 RESID 47 (A): N 120.289 120.289 124.641 -4.352 RESID 47 (A): C 178.457 178.457 177.292 1.165 RESID 47 (A): CA 52.699 52.699 51.982 0.717 RESID 47 (A): CB 19.300 19.300 19.347 -0.047 RESID 47 (A): H 7.425 7.425 7.450 -0.025 RESID 48 (T): N 109.456 109.456 115.558 -6.102 RESID 48 (T): C 174.625 174.625 174.642 -0.017 RESID 48 (T): CA 59.497 59.497 59.578 -0.081 RESID 48 (T): CB 68.913 68.913 68.806 0.106 RESID 48 (T): H 8.714 8.714 8.038 0.676 RESID 49 (P): C 176.943 176.943 178.622 -1.679 RESID 49 (P): CA 66.751 66.751 66.266 0.485 RESID 49 (P): CB 29.736 29.736 31.625 -1.889 RESID 50 (Q): N 116.430 116.430 117.204 -0.774 RESID 50 (Q): C 178.919 178.919 177.822 1.097 RESID 50 (Q): CA 59.693 59.693 59.150 0.543 RESID 50 (Q): CB 28.084 28.084 28.290 -0.206 RESID 50 (Q): H 8.343 8.343 7.963 0.380 RESID 51 (D): N 120.777 120.777 120.376 0.401 RESID 51 (D): C 178.224 178.224 179.041 -0.817 RESID 51 (D): CA 57.243 57.243 57.267 -0.024 RESID 51 (D): CB 40.659 40.659 40.567 0.092 RESID 51 (D): H 7.911 7.911 7.680 0.231 RESID 52 (L): N 120.348 120.348 119.955 0.393 RESID 52 (L): C 178.982 178.982 179.036 -0.054 RESID 52 (L): CA 57.719 57.719 58.218 -0.499 RESID 52 (L): CB 39.370 39.370 41.752 -2.382 RESID 52 (L): H 8.047 8.047 8.356 -0.309 RESID 53 (N): N 118.184 118.184 117.551 0.633 RESID 53 (N): C 178.149 178.149 177.878 0.271 RESID 53 (N): CA 56.040 56.040 56.143 -0.103 RESID 53 (N): CB 36.716 36.716 38.051 -1.335 RESID 53 (N): H 8.598 8.598 8.417 0.181 RESID 54 (T): N 120.221 120.221 118.629 1.592 RESID 54 (T): C 177.093 177.093 176.478 0.615 RESID 54 (T): CA 66.747 66.747 66.961 -0.214 RESID 54 (T): CB 67.605 67.605 68.749 -1.144 RESID 54 (T): H 8.376 8.376 8.134 0.242 RESID 55 (M): N 120.351 120.351 119.693 0.658 RESID 55 (M): C 179.471 179.471 179.181 0.290 RESID 55 (M): CA 59.922 59.922 57.722 2.200 RESID 55 (M): CB 32.091 32.091 31.545 0.546 RESID 55 (M): H 7.899 7.899 7.951 -0.052 RESID 56 (L): N 121.056 121.056 119.743 1.313 RESID 56 (L): C 178.977 178.977 179.601 -0.624 RESID 56 (L): CA 57.792 57.792 57.508 0.284 RESID 56 (L): CB 40.223 40.223 41.335 -1.112 RESID 56 (L): H 8.531 8.531 8.013 0.518 RESID 57 (N): N 116.462 116.462 118.520 -2.058 RESID 57 (N): C 177.102 177.102 177.894 -0.792 RESID 57 (N): CA 54.773 54.773 56.479 -1.706 RESID 57 (N): CB 37.592 37.592 38.843 -1.251 RESID 57 (N): H 8.376 8.376 8.633 -0.257 RESID 58 (T): N 111.759 111.759 114.944 -3.185 RESID 58 (T): C 174.958 174.958 175.867 -0.909 RESID 58 (T): CA 63.640 63.640 65.302 -1.662 RESID 58 (T): CB 69.069 69.069 69.162 -0.093 RESID 58 (T): H 7.485 7.485 7.866 -0.381 RESID 59 (V): N 120.111 120.111 115.922 4.189 RESID 59 (V): C 175.994 175.994 176.131 -0.137 RESID 59 (V): CA 62.564 62.564 60.372 2.192 RESID 59 (V): CB 30.523 30.523 31.269 -0.746 RESID 59 (V): H 7.304 7.304 7.626 -0.322 RESID 60 (G): N 113.268 113.268 111.052 2.216 RESID 60 (G): C 174.472 174.472 175.230 -0.758 RESID 60 (G): CA 44.892 44.892 47.292 -2.400 RESID 60 (G): H 8.192 8.192 7.504 0.688 RESID 61 (G): N 108.982 108.982 107.983 0.999 RESID 61 (G): C 173.931 173.931 175.344 -1.413 RESID 61 (G): CA 44.891 44.891 45.845 -0.954 RESID 61 (G): H 8.208 8.208 8.283 -0.075 RESID 62 (H): N 119.366 119.366 122.802 -3.436 RESID 62 (H): CA 55.375 55.375 55.746 -0.371 RESID 62 (H): CB 28.338 28.338 28.068 0.270 RESID 62 (H): H 8.250 8.250 7.609 0.641 RESID 63 (Q): N 120.109 120.109 124.481 -4.372 RESID 63 (Q): C 178.616 178.616 176.941 1.675 RESID 63 (Q): CA 60.120 60.120 59.069 1.051 RESID 63 (Q): CB 27.520 27.520 28.061 -0.541 RESID 63 (Q): H 8.314 8.314 7.973 0.341 RESID 64 (A): N 122.074 122.074 122.513 -0.439 RESID 64 (A): C 180.645 180.645 178.983 1.662 RESID 64 (A): CA 54.781 54.781 54.731 0.050 RESID 64 (A): CB 16.830 16.830 17.755 -0.924 RESID 64 (A): H 8.641 8.641 8.551 0.090 RESID 65 (A): N 122.037 122.037 121.459 0.578 RESID 65 (A): C 179.165 179.165 179.194 -0.029 RESID 65 (A): CA 54.300 54.300 54.784 -0.484 RESID 65 (A): CB 17.403 17.403 18.421 -1.018 RESID 65 (A): H 7.947 7.947 8.112 -0.165 RESID 66 (M): N 115.905 115.905 117.931 -2.026 RESID 66 (M): C 179.427 179.427 178.330 1.097 RESID 66 (M): CA 56.210 56.210 58.133 -1.923 RESID 66 (M): CB 29.680 29.680 31.841 -2.161 RESID 66 (M): H 8.328 8.328 8.468 -0.140 RESID 67 (Q): N 120.620 120.620 118.953 1.667 RESID 67 (Q): C 178.381 178.381 178.633 -0.252 RESID 67 (Q): CA 58.494 58.494 58.769 -0.275 RESID 67 (Q): CB 26.902 26.902 28.162 -1.260 RESID 67 (Q): H 8.177 8.177 8.217 -0.040 RESID 68 (M): N 119.708 119.708 119.405 0.303 RESID 68 (M): C 179.669 179.669 178.857 0.812 RESID 68 (M): CA 58.422 58.422 57.566 0.857 RESID 68 (M): CB 31.717 31.717 31.721 -0.004 RESID 68 (M): H 7.565 7.565 7.755 -0.190 RESID 69 (L): N 123.233 123.233 120.100 3.133 RESID 69 (L): C 178.454 178.454 178.940 -0.486 RESID 69 (L): CA 58.509 58.509 58.036 0.473 RESID 69 (L): CB 40.712 40.712 41.107 -0.395 RESID 69 (L): H 8.292 8.292 8.456 -0.164 RESID 70 (K): N 119.545 119.545 120.219 -0.674 RESID 70 (K): C 178.891 178.891 178.562 0.329 RESID 70 (K): CA 59.369 59.369 60.353 -0.984 RESID 70 (K): CB 30.800 30.800 32.184 -1.384 RESID 70 (K): H 8.309 8.309 8.331 -0.022 RESID 71 (E): N 119.052 119.052 118.241 0.811 RESID 71 (E): C 179.463 179.463 179.149 0.314 RESID 71 (E): CA 59.085 59.085 59.455 -0.370 RESID 71 (E): CB 28.395 28.395 29.325 -0.930 RESID 71 (E): H 8.167 8.167 7.883 0.284 RESID 72 (T): N 117.959 117.959 117.256 0.703 RESID 72 (T): C 175.916 175.916 176.875 -0.959 RESID 72 (T): CA 66.929 66.929 67.146 -0.217 RESID 72 (T): CB 68.245 68.245 68.578 -0.333 RESID 72 (T): H 7.798 7.798 7.727 0.071 RESID 73 (I): N 122.304 122.304 121.656 0.648 RESID 73 (I): C 176.862 176.862 177.812 -0.950 RESID 73 (I): CA 65.578 65.578 66.249 -0.671 RESID 73 (I): CB 37.005 37.005 37.847 -0.842 RESID 73 (I): H 8.264 8.264 8.665 -0.401 RESID 74 (N): N 116.969 116.969 118.152 -1.183 RESID 74 (N): C 178.642 178.642 177.261 1.381 RESID 74 (N): CA 55.608 55.608 56.424 -0.816 RESID 74 (N): CB 36.993 36.993 38.199 -1.206 RESID 74 (N): H 8.168 8.168 8.597 -0.429 RESID 75 (E): N 122.119 122.119 120.457 1.662 RESID 75 (E): C 179.549 179.549 178.596 0.953 RESID 75 (E): CA 58.922 58.922 59.314 -0.392 RESID 75 (E): CB 28.408 28.408 29.407 -0.999 RESID 75 (E): H 7.917 7.917 7.896 0.021 RESID 76 (E): N 120.864 120.864 119.262 1.602 RESID 76 (E): C 179.419 179.419 178.390 1.029 RESID 76 (E): CA 57.666 57.666 58.416 -0.750 RESID 76 (E): CB 26.090 26.090 28.817 -2.727 RESID 76 (E): H 8.093 8.093 8.103 -0.010 RESID 77 (A): N 124.313 124.313 121.124 3.189 RESID 77 (A): C 178.886 178.886 179.189 -0.303 RESID 77 (A): CA 54.409 54.409 55.071 -0.662 RESID 77 (A): CB 16.646 16.646 18.266 -1.620 RESID 77 (A): H 8.252 8.252 8.052 0.200 RESID 78 (A): N 119.677 119.677 120.531 -0.854 RESID 78 (A): C 181.363 181.363 179.684 1.679 RESID 78 (A): CA 54.216 54.216 54.669 -0.453 RESID 78 (A): CB 16.780 16.780 18.342 -1.562 RESID 78 (A): H 7.448 7.448 7.664 -0.216 RESID 79 (E): N 121.439 121.439 118.498 2.941 RESID 79 (E): C 178.435 178.435 178.425 0.010 RESID 79 (E): CA 58.108 58.108 58.573 -0.465 RESID 79 (E): CB 28.086 28.086 29.305 -1.219 RESID 79 (E): H 7.703 7.703 7.638 0.065 RESID 80 (W): N 121.542 121.542 122.765 -1.223 RESID 80 (W): C 179.638 179.638 177.426 2.212 RESID 80 (W): CA 61.332 61.332 60.712 0.620 RESID 80 (W): CB 28.839 28.839 29.565 -0.726 RESID 80 (W): H 8.403 8.403 8.764 -0.361 RESID 81 (D): N 120.032 120.032 117.822 2.210 RESID 81 (D): C 178.560 178.560 179.218 -0.658 RESID 81 (D): CA 57.136 57.136 57.075 0.061 RESID 81 (D): CB 38.998 38.998 39.983 -0.985 RESID 81 (D): H 8.160 8.160 8.133 0.027 RESID 82 (R): N 121.010 121.010 119.509 1.501 RESID 82 (R): C 178.218 178.218 178.174 0.044 RESID 82 (R): CA 58.773 58.773 58.575 0.198 RESID 82 (R): CB 29.634 29.634 30.235 -0.602 RESID 82 (R): H 7.773 7.773 7.423 0.350 RESID 83 (L): N 117.073 117.073 117.165 -0.092 RESID 83 (L): C 176.303 176.303 176.902 -0.599 RESID 83 (L): CA 54.728 54.728 56.344 -1.616 RESID 83 (L): CB 41.595 41.595 42.465 -0.870 RESID 83 (L): H 7.524 7.524 7.659 -0.135 RESID 84 (H): N 117.332 117.332 117.217 0.115 RESID 84 (H): CA 52.667 52.667 52.255 0.412 RESID 84 (H): CB 26.492 26.492 30.448 -3.955 RESID 84 (H): H 7.605 7.605 7.855 -0.250 RESID 85 (P): C 177.121 177.121 175.962 1.159 RESID 85 (P): CA 62.693 62.693 62.541 0.152 RESID 85 (P): CB 30.970 30.970 32.370 -1.401 RESID 86 (V): N 121.026 121.026 120.588 0.438 RESID 86 (V): C 176.285 176.285 175.521 0.764 RESID 86 (V): CA 61.702 61.702 63.119 -1.417 RESID 86 (V): CB 31.980 31.980 31.965 0.015 RESID 86 (V): H 8.128 8.128 8.107 0.021 RESID 87 (H): N 125.331 125.331 124.478 0.853 RESID 87 (H): CA 55.413 55.413 55.395 0.018 RESID 87 (H): CB 29.192 29.192 30.508 -1.316 RESID 87 (H): H 8.764 8.764 8.540 0.224 RESID 88 (A): N 127.669 127.669 128.037 -0.368 RESID 88 (A): C 177.486 177.486 177.503 -0.017 RESID 88 (A): CA 51.838 51.838 52.738 -0.900 RESID 88 (A): CB 18.382 18.382 19.135 -0.753 RESID 88 (A): H 8.390 8.390 8.597 -0.207 RESID 89 (G): N 109.329 109.329 108.536 0.793 RESID 89 (G): C 171.236 171.236 173.045 -1.809 RESID 89 (G): CA 43.948 43.948 44.285 -0.337 RESID 89 (G): H 7.941 7.941 8.132 -0.191 RESID 90 (P): C 176.958 176.958 176.140 0.818 RESID 90 (P): CA 62.511 62.511 62.767 -0.256 RESID 90 (P): CB 31.228 31.228 32.426 -1.198 RESID 91 (I): N 122.182 122.182 117.733 4.449 RESID 91 (I): C 175.783 175.783 175.500 0.283 RESID 91 (I): CA 59.715 59.715 60.450 -0.735 RESID 91 (I): CB 37.690 37.690 38.795 -1.105 RESID 91 (I): H 8.241 8.241 8.044 0.197 RESID 92 (A): N 130.752 130.752 129.867 0.885 RESID 92 (A): C 175.049 175.049 177.296 -2.247 RESID 92 (A): CA 50.053 50.053 50.620 -0.567 RESID 92 (A): CB 17.025 17.025 18.265 -1.240 RESID 92 (A): H 8.263 8.263 8.456 -0.193 RESID 93 (P): C 178.175 178.175 177.112 1.063 RESID 93 (P): CA 63.531 63.531 64.483 -0.952 RESID 93 (P): CB 30.598 30.598 31.849 -1.251 RESID 94 (G): N 112.274 112.274 104.048 8.226 RESID 94 (G): C 174.269 174.269 173.916 0.353 RESID 94 (G): CA 44.950 44.950 44.845 0.105 RESID 94 (G): H 8.613 8.613 8.054 0.559 RESID 95 (Q): N 120.049 120.049 118.951 1.098 RESID 95 (Q): C 175.195 175.195 175.258 -0.063 RESID 95 (Q): CA 54.181 54.181 54.571 -0.390 RESID 95 (Q): CB 28.964 28.964 30.841 -1.877 RESID 95 (Q): H 7.788 7.788 7.803 -0.015 RESID 96 (M): N 121.542 121.542 119.462 2.080 RESID 96 (M): C 176.075 176.075 175.948 0.127 RESID 96 (M): CA 54.302 54.302 53.894 0.408 RESID 96 (M): CB 33.487 33.487 33.542 -0.055 RESID 96 (M): H 8.414 8.414 8.302 0.112 RESID 97 (R): N 123.895 123.895 124.261 -0.366 RESID 97 (R): C 174.886 174.886 176.143 -1.257 RESID 97 (R): CA 54.851 54.851 56.335 -1.484 RESID 97 (R): CB 29.102 29.102 31.352 -2.250 RESID 97 (R): H 8.668 8.668 8.579 0.089 RESID 98 (E): N 123.454 123.454 126.101 -2.647 RESID 98 (E): C 174.698 174.698 175.045 -0.347 RESID 98 (E): CA 53.934 53.934 54.617 -0.683 RESID 98 (E): CB 28.870 28.870 28.986 -0.116 RESID 98 (E): H 8.640 8.640 8.788 -0.148 RESID 99 (P): C 177.310 177.310 176.679 0.631 RESID 99 (P): CA 62.255 62.255 61.934 0.320 RESID 100 (R): N 122.249 122.249 121.178 1.071 RESID 100 (R): C 178.541 178.541 178.531 0.010 RESID 100 (R): CA 52.791 52.791 53.801 -1.010 RESID 100 (R): CB 29.651 29.651 31.183 -1.532 RESID 100 (R): H 9.705 9.705 8.515 1.190 RESID 101 (G): N 117.171 117.171 109.117 8.054 RESID 101 (G): C 176.082 176.082 176.096 -0.014 RESID 101 (G): CA 47.978 47.978 47.458 0.520 RESID 101 (G): H 11.576 11.576 9.206 2.370 RESID 102 (S): N 115.107 115.107 115.922 -0.815 RESID 102 (S): C 176.928 176.928 176.216 0.712 RESID 102 (S): CA 60.505 60.505 61.538 -1.033 RESID 102 (S): CB 61.273 61.273 62.840 -1.567 RESID 102 (S): H 9.200 9.200 8.548 0.652 RESID 103 (D): N 123.327 123.327 123.209 0.118 RESID 103 (D): C 179.792 179.792 178.038 1.754 RESID 103 (D): CA 56.436 56.436 57.084 -0.648 RESID 103 (D): CB 40.660 40.660 40.450 0.210 RESID 103 (D): H 7.313 7.313 7.385 -0.072 RESID 104 (I): N 126.089 126.089 119.015 7.074 RESID 104 (I): C 172.708 172.708 176.458 -3.750 RESID 104 (I): CA 65.268 65.268 63.994 1.274 RESID 104 (I): CB 35.733 35.733 37.444 -1.711 RESID 104 (I): H 7.376 7.376 7.456 -0.080 RESID 105 (A): N 112.574 112.574 118.076 -5.502 RESID 105 (A): C 177.245 177.245 177.603 -0.358 RESID 105 (A): CA 50.158 50.158 51.643 -1.485 RESID 105 (A): CB 17.583 17.583 19.159 -1.576 RESID 105 (A): H 6.905 6.905 7.515 -0.610 RESID 106 (G): N 102.545 102.545 106.555 -4.010 RESID 106 (G): C 173.806 173.806 175.583 -1.777 RESID 106 (G): CA 44.935 44.935 45.978 -1.043 RESID 106 (G): H 6.901 6.901 7.365 -0.464 RESID 107 (T): N 113.545 113.545 113.295 0.250 RESID 107 (T): C 176.994 176.994 175.772 1.222 RESID 107 (T): CA 63.491 63.491 64.365 -0.874 RESID 107 (T): CB 68.163 68.163 68.795 -0.632 RESID 107 (T): H 8.167 8.167 7.779 0.388 RESID 108 (T): N 106.587 106.587 112.049 -5.462 RESID 108 (T): C 173.286 173.286 174.103 -0.817 RESID 108 (T): CA 60.644 60.644 61.166 -0.522 RESID 108 (T): CB 68.841 68.841 69.649 -0.808 RESID 108 (T): H 7.078 7.078 7.567 -0.489 RESID 109 (S): N 112.545 112.545 115.828 -3.283 RESID 109 (S): C 174.072 174.072 173.359 0.713 RESID 109 (S): CA 53.759 53.759 57.260 -3.501 RESID 109 (S): CB 65.925 65.925 64.650 1.275 RESID 109 (S): H 7.063 7.063 8.010 -0.947 RESID 110 (T): N 113.000 113.000 113.766 -0.766 RESID 110 (T): C 175.876 175.876 176.165 -0.289 RESID 110 (T): CA 59.109 59.109 60.482 -1.373 RESID 110 (T): CB 70.769 70.769 71.128 -0.359 RESID 110 (T): H 8.787 8.787 8.173 0.614 RESID 111 (L): N 122.955 122.955 120.009 2.946 RESID 111 (L): C 178.190 178.190 178.788 -0.598 RESID 111 (L): CA 57.509 57.509 57.968 -0.459 RESID 111 (L): CB 39.984 39.984 40.762 -0.778 RESID 111 (L): H 8.744 8.744 8.728 0.016 RESID 112 (Q): N 116.038 116.038 118.287 -2.249 RESID 112 (Q): C 179.694 179.694 178.776 0.918 RESID 112 (Q): CA 59.104 59.104 58.934 0.170 RESID 112 (Q): CB 26.831 26.831 27.762 -0.931 RESID 112 (Q): H 8.087 8.087 8.627 -0.540 RESID 113 (E): N 121.141 121.141 119.608 1.533 RESID 113 (E): C 177.739 177.739 179.092 -1.353 RESID 113 (E): CA 58.363 58.363 58.855 -0.492 RESID 113 (E): CB 28.268 28.268 28.925 -0.657 RESID 113 (E): H 7.597 7.597 7.658 -0.061 RESID 114 (Q): N 118.191 118.191 119.622 -1.431 RESID 114 (Q): C 178.242 178.242 178.792 -0.550 RESID 114 (Q): CA 59.584 59.584 59.407 0.176 RESID 114 (Q): CB 26.944 26.944 28.915 -1.971 RESID 114 (Q): H 7.939 7.939 8.211 -0.272 RESID 115 (I): N 118.450 118.450 120.123 -1.673 RESID 115 (I): C 179.560 179.560 178.311 1.249 RESID 115 (I): CA 65.128 65.128 64.906 0.222 RESID 115 (I): CB 37.374 37.374 37.759 -0.385 RESID 115 (I): H 8.568 8.568 8.652 -0.084 RESID 116 (G): N 111.333 111.333 108.367 2.966 RESID 116 (G): C 176.068 176.068 175.208 0.860 RESID 116 (G): CA 46.753 46.753 46.968 -0.215 RESID 116 (G): H 8.096 8.096 8.162 -0.066 RESID 117 (W): N 121.898 121.898 121.121 0.777 RESID 117 (W): C 178.922 178.922 178.635 0.287 RESID 117 (W): CA 61.621 61.621 59.043 2.578 RESID 117 (W): CB 26.857 26.857 29.615 -2.758 RESID 117 (W): H 8.209 8.209 7.712 0.497 RESID 118 (M): N 116.542 116.542 117.768 -1.226 RESID 118 (M): C 177.388 177.388 177.275 0.113 RESID 118 (M): CA 59.236 59.236 58.859 0.377 RESID 118 (M): CB 33.926 33.926 33.013 0.913 RESID 118 (M): H 8.444 8.444 8.367 0.077 RESID 119 (T): N 105.059 105.059 108.505 -3.446 RESID 119 (T): C 173.698 173.698 174.529 -0.831 RESID 119 (T): CA 60.733 60.733 61.699 -0.966 RESID 119 (T): CB 69.513 69.513 69.260 0.253 RESID 119 (T): H 7.846 7.846 7.801 0.045 RESID 120 (H): N 123.771 123.771 123.809 -0.038 RESID 120 (H): CA 56.833 56.833 56.901 -0.068 RESID 120 (H): CB 28.064 28.064 30.972 -2.908 RESID 120 (H): H 7.164 7.164 7.764 -0.600 RESID 121 (N): N 119.903 119.903 119.499 0.404 RESID 121 (N): C 172.676 172.676 173.265 -0.589 RESID 121 (N): CA 48.856 48.856 50.134 -1.278 RESID 121 (N): CB 39.097 39.097 37.889 1.208 RESID 121 (N): H 7.343 7.343 7.375 -0.032 RESID 123 (P): C 177.534 177.534 176.394 1.140 RESID 123 (P): CA 63.741 63.741 62.937 0.805 RESID 123 (P): CB 31.775 31.775 32.147 -0.371 RESID 124 (I): N 122.849 122.849 122.412 0.437 RESID 124 (I): C 176.283 176.283 174.746 1.537 RESID 124 (I): CA 58.730 58.730 58.145 0.585 RESID 124 (I): CB 37.233 37.233 38.478 -1.246 RESID 124 (I): H 8.169 8.169 8.597 -0.428 RESID 125 (P): C 176.868 176.868 176.995 -0.127 RESID 125 (P): CA 62.385 62.385 62.039 0.345 RESID 125 (P): CB 27.782 27.782 30.060 -2.278 RESID 126 (V): N 116.294 116.294 119.069 -2.775 RESID 126 (V): C 176.590 176.590 177.238 -0.648 RESID 126 (V): CA 65.363 65.363 65.612 -0.249 RESID 126 (V): CB 29.835 29.835 30.704 -0.869 RESID 126 (V): H 8.970 8.970 8.072 0.898 RESID 127 (G): N 106.447 106.447 108.240 -1.793 RESID 127 (G): C 174.703 174.703 175.858 -1.155 RESID 127 (G): CA 46.749 46.749 47.311 -0.562 RESID 127 (G): H 7.652 7.652 8.612 -0.960 RESID 128 (E): N 121.623 121.623 121.703 -0.080 RESID 128 (E): C 179.564 179.564 178.940 0.624 RESID 128 (E): CA 57.803 57.803 59.132 -1.329 RESID 128 (E): CB 28.431 28.431 29.110 -0.679 RESID 128 (E): H 7.487 7.487 7.497 -0.010 RESID 129 (I): N 121.512 121.512 120.184 1.328 RESID 129 (I): C 176.160 176.160 177.643 -1.483 RESID 129 (I): CA 64.812 64.812 63.428 1.384 RESID 129 (I): CB 37.048 37.048 36.550 0.498 RESID 129 (I): H 7.989 7.989 8.142 -0.153 RESID 130 (Y): N 117.173 117.173 120.318 -3.145 RESID 130 (Y): C 178.253 178.253 177.112 1.141 RESID 130 (Y): CA 55.781 55.781 60.032 -4.252 RESID 130 (Y): CB 35.821 35.821 37.634 -1.813 RESID 130 (Y): H 7.165 7.165 7.790 -0.625 RESID 131 (K): N 116.783 116.783 119.475 -2.692 RESID 131 (K): C 177.704 177.704 178.750 -1.046 RESID 131 (K): CA 59.987 59.987 59.759 0.228 RESID 131 (K): CB 31.065 31.065 32.120 -1.055 RESID 131 (K): H 7.893 7.893 7.780 0.113 RESID 132 (R): N 118.109 118.109 119.546 -1.437 RESID 132 (R): C 179.163 179.163 178.838 0.325 RESID 132 (R): CA 59.443 59.443 59.628 -0.185 RESID 132 (R): CB 28.311 28.311 30.134 -1.823 RESID 132 (R): H 7.444 7.444 7.799 -0.355 RESID 133 (W): N 122.208 122.208 118.712 3.496 RESID 133 (W): C 178.412 178.412 179.039 -0.627 RESID 133 (W): CA 57.982 57.982 58.674 -0.692 RESID 133 (W): CB 28.473 28.473 28.377 0.096 RESID 133 (W): H 7.848 7.848 7.681 0.167 RESID 134 (I): N 119.377 119.377 120.156 -0.779 RESID 134 (I): C 178.229 178.229 178.289 -0.060 RESID 134 (I): CA 64.967 64.967 65.750 -0.783 RESID 134 (I): CB 36.899 36.899 37.460 -0.561 RESID 134 (I): H 8.366 8.366 7.891 0.475 RESID 135 (I): N 121.583 121.583 120.152 1.431 RESID 135 (I): C 178.458 178.458 178.104 0.354 RESID 135 (I): CA 65.759 65.759 65.549 0.210 RESID 135 (I): CB 36.560 36.560 37.620 -1.060 RESID 135 (I): H 8.721 8.721 8.150 0.571 RESID 136 (L): N 122.910 122.910 120.205 2.705 RESID 136 (L): C 180.667 180.667 179.477 1.190 RESID 136 (L): CA 58.390 58.390 58.200 0.190 RESID 136 (L): CB 40.278 40.278 40.606 -0.328 RESID 136 (L): H 8.195 8.195 8.326 -0.131 RESID 137 (G): N 108.295 108.295 107.123 1.172 RESID 137 (G): C 175.559 175.559 176.425 -0.866 RESID 137 (G): CA 47.061 47.061 47.135 -0.074 RESID 137 (G): H 8.105 8.105 8.029 0.076 RESID 138 (L): N 123.082 123.082 122.587 0.495 RESID 138 (L): C 178.850 178.850 178.699 0.151 RESID 138 (L): CA 57.568 57.568 57.779 -0.211 RESID 138 (L): CB 40.986 40.986 41.587 -0.602 RESID 138 (L): H 9.333 9.333 8.349 0.984 RESID 139 (N): N 117.938 117.938 117.412 0.526 RESID 139 (N): C 177.742 177.742 177.312 0.430 RESID 139 (N): CA 56.583 56.583 56.386 0.197 RESID 139 (N): CB 38.574 38.574 38.259 0.315 RESID 139 (N): H 8.607 8.607 8.334 0.273 RESID 140 (K): N 119.634 119.634 120.465 -0.831 RESID 140 (K): C 178.941 178.941 179.058 -0.117 RESID 140 (K): CA 59.532 59.532 59.406 0.126 RESID 140 (K): CB 31.590 31.590 32.354 -0.764 RESID 140 (K): H 7.489 7.489 7.551 -0.062 RESID 141 (I): N 120.495 120.495 119.654 0.841 RESID 141 (I): C 178.242 178.242 177.878 0.364 RESID 141 (I): CA 64.715 64.715 65.314 -0.599 RESID 141 (I): CB 37.361 37.361 38.114 -0.753 RESID 141 (I): H 7.820 7.820 7.879 -0.059 RESID 142 (V): N 118.963 118.963 118.959 0.004 RESID 142 (V): C 178.837 178.837 177.951 0.886 RESID 142 (V): CA 65.102 65.102 65.944 -0.842 RESID 142 (V): CB 30.802 30.802 31.379 -0.577 RESID 142 (V): H 8.420 8.420 8.344 0.076 RESID 143 (R): N 118.110 118.110 119.019 -0.909 RESID 143 (R): C 177.905 177.905 178.366 -0.461 RESID 143 (R): CA 58.020 58.020 58.205 -0.185 RESID 143 (R): CB 29.103 29.103 29.481 -0.378 RESID 143 (R): H 7.513 7.513 8.123 -0.610 RESID 144 (M): N 118.063 118.063 116.670 1.393 RESID 144 (M): CA 57.002 57.002 56.533 0.469 RESID 144 (M): CB 31.937 31.937 32.278 -0.341 RESID 144 (M): H 7.708 7.708 7.774 -0.066 RESID 150 (I): C 175.950 175.950 176.012 -0.062 RESID 150 (I): CA 54.937 54.937 62.373 -7.436 RESID 151 (L): N 121.739 121.739 123.542 -1.803 RESID 151 (L): C 179.081 179.081 176.557 2.524 RESID 151 (L): CA 57.887 57.887 57.660 0.227 RESID 151 (L): CB 40.276 40.276 41.146 -0.870 RESID 151 (L): H 8.088 8.088 8.282 -0.194 RESID 152 (D): N 116.919 116.919 113.440 3.479 RESID 152 (D): CA 54.733 54.733 53.210 1.523 RESID 152 (D): CB 37.577 37.577 40.243 -2.666 RESID 152 (D): H 8.280 8.280 8.269 0.011 RESID 154 (R): C 175.767 175.767 175.292 0.475 RESID 154 (R): CA 53.765 53.765 54.010 -0.245 RESID 154 (R): CB 31.828 31.828 32.570 -0.742 RESID 155 (Q): N 127.597 127.597 124.312 3.285 RESID 155 (Q): C 177.138 177.138 175.526 1.612 RESID 155 (Q): CA 55.402 55.402 55.832 -0.430 RESID 155 (Q): CB 26.369 26.369 29.355 -2.986 RESID 155 (Q): H 7.702 7.702 7.735 -0.033 RESID 156 (G): N 116.971 116.971 112.682 4.289 RESID 156 (G): C 173.487 173.487 175.031 -1.544 RESID 156 (G): CA 44.620 44.620 43.033 1.587 RESID 156 (G): H 9.766 9.766 8.490 1.276 RESID 157 (P): C 177.024 177.024 177.111 -0.087 RESID 157 (P): CA 65.236 65.236 64.670 0.566 RESID 158 (K): N 115.398 115.398 114.648 0.750 RESID 158 (K): C 175.647 175.647 175.783 -0.136 RESID 158 (K): CA 53.552 53.552 55.256 -1.704 RESID 158 (K): CB 31.288 31.288 33.115 -1.827 RESID 158 (K): H 8.449 8.449 7.953 0.496 RESID 159 (E): N 126.015 126.015 123.077 2.938 RESID 159 (E): C 174.613 174.613 174.802 -0.189 RESID 159 (E): CA 53.094 53.094 53.809 -0.715 RESID 159 (E): CB 30.960 30.960 29.884 1.075 RESID 159 (E): H 6.965 6.965 7.540 -0.575 RESID 160 (P): C 177.549 177.549 177.234 0.315 RESID 160 (P): CA 62.981 62.981 63.267 -0.286 RESID 160 (P): CB 31.569 31.569 32.195 -0.626 RESID 161 (F): N 128.330 128.330 124.851 3.479 RESID 161 (F): C 176.802 176.802 176.982 -0.180 RESID 161 (F): CA 62.509 62.509 62.357 0.152 RESID 161 (F): CB 38.425 38.425 39.735 -1.310 RESID 161 (F): H 9.365 9.365 9.171 0.194 RESID 162 (R): N 115.935 115.935 117.490 -1.555 RESID 162 (R): C 177.306 177.306 177.145 0.161 RESID 162 (R): CA 59.309 59.309 59.143 0.166 RESID 162 (R): CB 28.973 28.973 28.989 -0.017 RESID 162 (R): H 8.955 8.955 8.481 0.474 RESID 163 (D): N 119.341 119.341 120.797 -1.456 RESID 163 (D): C 178.200 178.200 178.051 0.149 RESID 163 (D): CA 56.673 56.673 56.943 -0.270 RESID 163 (D): CB 39.404 39.404 40.690 -1.286 RESID 163 (D): H 6.915 6.915 7.760 -0.845 RESID 164 (Y): N 124.517 124.517 122.097 2.420 RESID 164 (Y): C 176.010 176.010 176.869 -0.859 RESID 164 (Y): CA 59.022 59.022 61.414 -2.392 RESID 164 (Y): CB 37.334 37.334 38.033 -0.699 RESID 164 (Y): H 7.449 7.449 7.596 -0.147 RESID 165 (V): N 120.308 120.308 119.104 1.204 RESID 165 (V): C 177.809 177.809 177.991 -0.182 RESID 165 (V): CA 66.119 66.119 66.910 -0.791 RESID 165 (V): CB 30.516 30.516 30.795 -0.279 RESID 165 (V): H 8.233 8.233 7.970 0.263 RESID 166 (D): N 118.556 118.556 119.634 -1.078 RESID 166 (D): C 178.967 178.967 178.997 -0.030 RESID 166 (D): CA 57.397 57.397 57.326 0.071 RESID 166 (D): CB 40.402 40.402 40.119 0.283 RESID 166 (D): H 7.477 7.477 7.821 -0.344 RESID 167 (R): N 119.305 119.305 119.544 -0.239 RESID 167 (R): C 179.130 179.130 178.637 0.493 RESID 167 (R): CA 59.632 59.632 57.988 1.644 RESID 167 (R): CB 29.301 29.301 29.363 -0.062 RESID 167 (R): H 7.763 7.763 7.992 -0.229 RESID 168 (F): N 124.615 124.615 122.161 2.454 RESID 168 (F): CA 61.879 61.879 61.726 0.153 RESID 168 (F): H 8.964 8.964 8.606 0.358 RESID 193 (N): C 175.073 175.073 174.003 1.070 RESID 193 (N): CA 52.412 52.412 52.334 0.078 RESID 193 (N): CB 37.527 37.527 39.473 -1.946 RESID 194 (A): N 124.930 124.930 122.570 2.360 RESID 194 (A): C 175.707 175.707 177.016 -1.309 RESID 194 (A): CA 51.299 51.299 51.977 -0.678 RESID 194 (A): CB 17.885 17.885 19.555 -1.670 RESID 194 (A): H 7.170 7.170 7.438 -0.268 RESID 195 (N): N 119.594 119.594 119.599 -0.005 RESID 195 (N): C 172.979 172.979 175.258 -2.279 RESID 195 (N): CA 50.967 50.967 51.877 -0.910 RESID 195 (N): CB 34.808 34.808 37.170 -2.362 RESID 195 (N): H 8.983 8.983 8.473 0.510 RESID 196 (P): C 178.957 178.957 177.892 1.065 RESID 196 (P): CA 66.313 66.313 66.280 0.033 RESID 196 (P): CB 31.188 31.188 31.690 -0.502 RESID 197 (D): N 115.874 115.874 115.851 0.023 RESID 197 (D): C 179.114 179.114 178.248 0.866 RESID 197 (D): CA 56.882 56.882 56.396 0.486 RESID 197 (D): CB 40.320 40.320 39.935 0.385 RESID 197 (D): H 7.625 7.625 8.648 -1.023 RESID 198 (C): N 116.924 116.924 120.120 -3.196 RESID 198 (C): C 176.465 176.465 176.076 0.389 RESID 198 (C): CA 63.169 63.169 61.359 1.810 RESID 198 (C): CB 27.167 27.167 27.968 -0.801 RESID 198 (C): H 8.464 8.464 9.025 -0.561 RESID 199 (K): N 122.133 122.133 121.141 0.992 RESID 199 (K): C 178.115 178.115 178.389 -0.274 RESID 199 (K): CA 60.964 60.964 60.286 0.678 RESID 199 (K): CB 31.361 31.361 32.340 -0.979 RESID 199 (K): H 9.412 9.412 8.544 0.868 RESID 200 (T): N 113.262 113.262 112.857 0.405 RESID 200 (T): C 176.415 176.415 176.550 -0.135 RESID 200 (T): CA 66.219 66.219 65.347 0.872 RESID 200 (T): CB 68.297 68.297 68.134 0.163 RESID 200 (T): H 7.494 7.494 7.704 -0.210 RESID 201 (I): N 122.732 122.732 120.999 1.733 RESID 201 (I): C 178.415 178.415 178.124 0.291 RESID 201 (I): CA 63.967 63.967 64.201 -0.234 RESID 201 (I): CB 37.242 37.242 37.788 -0.546 RESID 201 (I): H 6.728 6.728 7.056 -0.328 RESID 202 (L): N 119.251 119.251 120.851 -1.600 RESID 202 (L): C 180.658 180.658 179.331 1.327 RESID 202 (L): CA 57.064 57.064 57.509 -0.445 RESID 202 (L): CB 40.987 40.987 41.645 -0.658 RESID 202 (L): H 8.385 8.385 8.471 -0.086 RESID 203 (K): N 119.240 119.240 119.314 -0.074 RESID 203 (K): C 178.347 178.347 176.970 1.377 RESID 203 (K): CA 58.297 58.297 57.316 0.980 RESID 203 (K): CB 30.704 30.704 32.176 -1.472 RESID 203 (K): H 8.395 8.395 8.450 -0.055 RESID 204 (A): N 120.584 120.584 121.453 -0.869 RESID 204 (A): C 178.811 178.811 177.574 1.237 RESID 204 (A): CA 52.939 52.939 51.657 1.282 RESID 204 (A): CB 17.462 17.462 19.323 -1.861 RESID 204 (A): H 7.115 7.115 7.409 -0.294 RESID 205 (L): N 118.684 118.684 120.903 -2.219 RESID 205 (L): C 178.468 178.468 177.663 0.805 RESID 205 (L): CA 55.890 55.890 54.795 1.095 RESID 205 (L): CB 41.404 41.404 42.809 -1.405 RESID 205 (L): H 7.352 7.352 7.253 0.099 RESID 206 (G): N 104.984 104.984 108.037 -3.053 RESID 206 (G): C 171.732 171.732 174.739 -3.007 RESID 206 (G): CA 43.912 43.912 44.409 -0.497 RESID 206 (G): H 7.381 7.381 8.463 -1.082 RESID 207 (P): C 178.227 178.227 177.608 0.619 RESID 207 (P): CA 63.017 63.017 63.937 -0.920 RESID 207 (P): CB 30.945 30.945 32.110 -1.165 RESID 208 (G): N 110.320 110.320 106.961 3.359 RESID 208 (G): C 174.622 174.622 173.569 1.053 RESID 208 (G): CA 44.911 44.911 44.438 0.473 RESID 208 (G): H 8.686 8.686 8.295 0.391 RESID 209 (A): N 123.707 123.707 126.125 -2.418 RESID 209 (A): C 177.737 177.737 177.569 0.168 RESID 209 (A): CA 52.003 52.003 52.002 0.001 RESID 209 (A): CB 18.744 18.744 19.443 -0.699 RESID 209 (A): H 7.150 7.150 7.865 -0.715 RESID 210 (T): N 113.619 113.619 115.259 -1.640 RESID 210 (T): C 175.876 175.876 176.152 -0.276 RESID 210 (T): CA 60.024 60.024 61.227 -1.203 RESID 210 (T): CB 70.901 70.901 70.651 0.250 RESID 210 (T): H 8.527 8.527 8.167 0.360 RESID 211 (L): N 122.955 122.955 124.012 -1.057 RESID 211 (L): C 179.156 179.156 179.060 0.096 RESID 211 (L): CA 57.708 57.708 58.932 -1.224 RESID 211 (L): CB 40.105 40.105 41.752 -1.647 RESID 211 (L): H 8.744 8.744 8.690 0.054 RESID 212 (E): N 117.895 117.895 119.467 -1.572 RESID 212 (E): C 179.562 179.562 178.715 0.847 RESID 212 (E): CA 59.890 59.890 59.796 0.094 RESID 212 (E): CB 28.175 28.175 29.344 -1.169 RESID 212 (E): H 8.475 8.475 8.810 -0.335 RESID 213 (E): N 120.952 120.952 119.914 1.038 RESID 213 (E): C 180.145 180.145 179.325 0.820 RESID 213 (E): CA 58.972 58.972 59.161 -0.189 RESID 213 (E): CB 28.702 28.702 29.507 -0.805 RESID 213 (E): H 7.697 7.697 7.594 0.103 RESID 214 (M): N 120.336 120.336 118.292 2.044 RESID 214 (M): C 177.479 177.479 178.653 -1.174 RESID 214 (M): CA 59.799 59.799 57.669 2.131 RESID 214 (M): CB 32.189 32.189 31.701 0.488 RESID 214 (M): H 8.425 8.425 8.381 0.044 RESID 215 (M): N 117.288 117.288 118.258 -0.970 RESID 215 (M): C 179.727 179.727 178.721 1.006 RESID 215 (M): CA 58.940 58.940 59.836 -0.896 RESID 215 (M): CB 31.779 31.779 32.347 -0.568 RESID 215 (M): H 8.724 8.724 8.597 0.127 RESID 216 (T): N 117.071 117.071 115.516 1.555 RESID 216 (T): C 176.723 176.723 176.923 -0.200 RESID 216 (T): CA 66.075 66.075 66.734 -0.659 RESID 216 (T): CB 68.086 68.086 68.516 -0.430 RESID 216 (T): H 8.249 8.249 7.942 0.307 RESID 217 (A): N 123.326 123.326 124.488 -1.162 RESID 217 (A): C 179.598 179.598 178.512 1.086 RESID 217 (A): CA 54.428 54.428 54.531 -0.103 RESID 217 (A): CB 18.026 18.026 18.422 -0.396 RESID 217 (A): H 7.888 7.888 8.075 -0.187 RESID 218 (C): N 111.345 111.345 116.288 -4.943 RESID 218 (C): C 175.569 175.569 174.083 1.486 RESID 218 (C): CA 59.945 59.945 57.858 2.087 RESID 218 (C): CB 27.627 27.627 28.149 -0.522 RESID 218 (C): H 7.323 7.323 7.674 -0.351 RESID 219 (Q): N 122.489 122.489 121.681 0.808 RESID 219 (Q): C 176.515 176.515 176.328 0.187 RESID 219 (Q): CA 57.867 57.867 57.342 0.525 RESID 219 (Q): CB 27.685 27.685 28.905 -1.220 RESID 219 (Q): H 7.449 7.449 7.445 0.004 RESID 220 (G): N 109.961 109.961 113.404 -3.443 RESID 220 (G): C 174.537 174.537 173.826 0.711 RESID 220 (G): CA 44.908 44.908 45.393 -0.485 RESID 220 (G): H 8.537 8.537 8.663 -0.126 N HA C CA CB H RESID 3 (V): -0.147 ----- -1.040 -1.403 -1.865 -0.222 RESID 4 (Q): 1.577 ----- 0.791 0.472 -0.177 -0.180 RESID 5 (N): 2.727 ----- -0.194 -2.542 -0.866 0.008 RESID 6 (L): -3.000 ----- 0.221 -0.124 -0.196 -0.456 RESID 7 (Q): -1.424 ----- -0.249 0.169 -1.017 -0.292 RESID 8 (G): 1.474 ----- 0.129 -0.046 ----- 0.492 RESID 9 (Q): 1.359 ----- -0.416 -1.060 -0.537 -0.263 RESID 10 (M): 0.230 ----- -0.351 -0.408 -0.829 -0.147 RESID 11 (V): 3.564 ----- -0.052 0.556 -0.976 0.205 RESID 12 (H): -0.902 ----- ----- 0.491 0.874 0.118 RESID 13 (Q): -0.861 ----- -0.459 -0.538 0.780 0.153 RESID 14 (A): -1.242 ----- 0.049 -0.439 -1.696 -0.129 RESID 15 (I): 3.604 ----- -1.498 0.209 -0.552 -0.158 RESID 16 (S): 2.621 ----- -0.226 -0.614 -1.073 -0.056 RESID 17 (P): ----- ----- 0.849 -0.128 -0.600 ----- RESID 18 (R): -0.611 ----- 1.527 -0.830 -0.949 0.281 RESID 19 (T): 2.216 ----- -0.718 -1.115 -0.579 0.272 RESID 20 (L): -1.395 ----- 0.430 -0.513 -1.500 -0.506 RESID 21 (N): -1.167 ----- 0.095 -0.942 -0.494 0.196 RESID 22 (A): -1.333 ----- ----- -0.634 -0.704 -0.368 RESID 23 (W): ----- ----- -2.133 -2.124 ----- ----- RESID 24 (V): 3.677 ----- 0.567 0.700 -0.634 0.066 RESID 25 (K): -3.123 ----- 0.155 0.267 -1.216 0.066 RESID 26 (V): ----- ----- -0.688 -1.269 ----- ----- RESID 27 (V): 1.151 ----- 1.155 -0.774 ----- -0.198 RESID 28 (E): 1.607 ----- -0.662 -0.541 -0.521 0.601 RESID 29 (E): -2.466 ----- -0.110 0.085 -0.186 -0.050 RESID 30 (K): -4.736 ----- 0.965 0.952 1.179 -0.031 RESID 31 (A): 0.095 ----- -2.947 -1.932 -1.654 0.457 RESID 32 (F): -0.142 ----- 0.607 2.975 -0.758 0.071 RESID 33 (S): -3.358 ----- -1.538 0.698 -1.491 -0.272 RESID 34 (P): ----- ----- 0.523 0.607 -0.927 ----- RESID 35 (E): -2.111 ----- -1.305 -0.488 -0.377 0.785 RESID 36 (V): -2.536 ----- -0.796 -1.548 -0.921 0.250 RESID 37 (I): -0.827 ----- 0.401 0.178 -1.450 -0.083 RESID 38 (P): ----- ----- 1.147 -1.002 -1.946 ----- RESID 39 (M): -0.535 ----- -1.205 0.328 -0.603 -0.561 RESID 40 (F): -0.066 ----- 1.598 -0.171 -1.268 -0.209 RESID 41 (S): -0.229 ----- -0.891 0.756 ----- 0.182 RESID 42 (A): -3.189 ----- 0.237 -0.391 -1.220 0.094 RESID 43 (L): ----- ----- -1.246 -0.864 ----- ----- RESID 44 (S): -1.447 ----- 1.407 -0.821 0.036 -0.335 RESID 45 (E): 4.653 ----- 0.891 0.544 -0.741 -0.068 RESID 46 (G): 4.373 ----- 0.089 0.303 ----- 0.303 RESID 47 (A): -4.352 ----- 1.165 0.717 -0.047 -0.025 RESID 48 (T): -6.102 ----- -0.017 -0.081 0.106 0.676 RESID 49 (P): ----- ----- -1.679 0.485 -1.889 ----- RESID 50 (Q): -0.774 ----- 1.097 0.543 -0.206 0.380 RESID 51 (D): 0.401 ----- -0.817 -0.024 0.092 0.231 RESID 52 (L): 0.393 ----- -0.054 -0.499 -2.382 -0.309 RESID 53 (N): 0.633 ----- 0.271 -0.103 -1.335 0.181 RESID 54 (T): 1.592 ----- 0.615 -0.214 -1.144 0.242 RESID 55 (M): 0.658 ----- 0.290 2.200 0.546 -0.052 RESID 56 (L): 1.313 ----- -0.624 0.284 -1.112 0.518 RESID 57 (N): -2.058 ----- -0.792 -1.706 -1.251 -0.257 RESID 58 (T): -3.185 ----- -0.909 -1.662 -0.093 -0.381 RESID 59 (V): 4.189 ----- -0.137 2.192 -0.746 -0.322 RESID 60 (G): 2.216 ----- -0.758 -2.400 ----- 0.688 RESID 61 (G): 0.999 ----- -1.413 -0.954 ----- -0.075 RESID 62 (H): -3.436 ----- ----- -0.371 0.270 0.641 RESID 63 (Q): -4.372 ----- 1.675 1.051 -0.541 0.341 RESID 64 (A): -0.439 ----- 1.662 0.050 -0.924 0.090 RESID 65 (A): 0.578 ----- -0.029 -0.484 -1.018 -0.165 RESID 66 (M): -2.026 ----- 1.097 -1.923 -2.161 -0.140 RESID 67 (Q): 1.667 ----- -0.252 -0.275 -1.260 -0.040 RESID 68 (M): 0.303 ----- 0.812 0.857 -0.004 -0.190 RESID 69 (L): 3.133 ----- -0.486 0.473 -0.395 -0.164 RESID 70 (K): -0.674 ----- 0.329 -0.984 -1.384 -0.022 RESID 71 (E): 0.811 ----- 0.314 -0.370 -0.930 0.284 RESID 72 (T): 0.703 ----- -0.959 -0.217 -0.333 0.071 RESID 73 (I): 0.648 ----- -0.950 -0.671 -0.842 -0.401 RESID 74 (N): -1.183 ----- 1.381 -0.816 -1.206 -0.429 RESID 75 (E): 1.662 ----- 0.953 -0.392 -0.999 0.021 RESID 76 (E): 1.602 ----- 1.029 -0.750 -2.727 -0.010 RESID 77 (A): 3.189 ----- -0.303 -0.662 -1.620 0.200 RESID 78 (A): -0.854 ----- 1.679 -0.453 -1.562 -0.216 RESID 79 (E): 2.941 ----- 0.010 -0.465 -1.219 0.065 RESID 80 (W): -1.223 ----- 2.212 0.620 -0.726 -0.361 RESID 81 (D): 2.210 ----- -0.658 0.061 -0.985 0.027 RESID 82 (R): 1.501 ----- 0.044 0.198 -0.602 0.350 RESID 83 (L): -0.092 ----- -0.599 -1.616 -0.870 -0.135 RESID 84 (H): 0.115 ----- ----- 0.412 -3.955 -0.250 RESID 85 (P): ----- ----- 1.159 0.152 -1.401 ----- RESID 86 (V): 0.438 ----- 0.764 -1.417 0.015 0.021 RESID 87 (H): 0.853 ----- ----- 0.018 -1.316 0.224 RESID 88 (A): -0.368 ----- -0.017 -0.900 -0.753 -0.207 RESID 89 (G): 0.793 ----- -1.809 -0.337 ----- -0.191 RESID 90 (P): ----- ----- 0.818 -0.256 -1.198 ----- RESID 91 (I): 4.449 ----- 0.283 -0.735 -1.105 0.197 RESID 92 (A): 0.885 ----- -2.247 -0.567 -1.240 -0.193 RESID 93 (P): ----- ----- 1.063 -0.952 -1.251 ----- RESID 94 (G): 8.226 ----- 0.353 0.105 ----- 0.559 RESID 95 (Q): 1.098 ----- -0.063 -0.390 -1.877 -0.015 RESID 96 (M): 2.080 ----- 0.127 0.408 -0.055 0.112 RESID 97 (R): -0.366 ----- -1.257 -1.484 -2.250 0.089 RESID 98 (E): -2.647 ----- -0.347 -0.683 -0.116 -0.148 RESID 99 (P): ----- ----- 0.631 0.320 ----- ----- RESID 100 (R): 1.071 ----- 0.010 -1.010 -1.532 1.190 RESID 101 (G): 8.054 ----- -0.014 0.520 ----- 2.370 RESID 102 (S): -0.815 ----- 0.712 -1.033 -1.567 0.652 RESID 103 (D): 0.118 ----- 1.754 -0.648 0.210 -0.072 RESID 104 (I): 7.074 ----- -3.750 1.274 -1.711 -0.080 RESID 105 (A): -5.502 ----- -0.358 -1.485 -1.576 -0.610 RESID 106 (G): -4.010 ----- -1.777 -1.043 ----- -0.464 RESID 107 (T): 0.250 ----- 1.222 -0.874 -0.632 0.388 RESID 108 (T): -5.462 ----- -0.817 -0.522 -0.808 -0.489 RESID 109 (S): -3.283 ----- 0.713 -3.501 1.275 -0.947 RESID 110 (T): -0.766 ----- -0.289 -1.373 -0.359 0.614 RESID 111 (L): 2.946 ----- -0.598 -0.459 -0.778 0.016 RESID 112 (Q): -2.249 ----- 0.918 0.170 -0.931 -0.540 RESID 113 (E): 1.533 ----- -1.353 -0.492 -0.657 -0.061 RESID 114 (Q): -1.431 ----- -0.550 0.176 -1.971 -0.272 RESID 115 (I): -1.673 ----- 1.249 0.222 -0.385 -0.084 RESID 116 (G): 2.966 ----- 0.860 -0.215 ----- -0.066 RESID 117 (W): 0.777 ----- 0.287 2.578 -2.758 0.497 RESID 118 (M): -1.226 ----- 0.113 0.377 0.913 0.077 RESID 119 (T): -3.446 ----- -0.831 -0.966 0.253 0.045 RESID 120 (H): -0.038 ----- ----- -0.068 -2.908 -0.600 RESID 121 (N): 0.404 ----- -0.589 -1.278 1.208 -0.032 RESID 123 (P): ----- ----- 1.140 0.805 -0.371 ----- RESID 124 (I): 0.437 ----- 1.537 0.585 -1.246 -0.428 RESID 125 (P): ----- ----- -0.127 0.345 -2.278 ----- RESID 126 (V): -2.775 ----- -0.648 -0.249 -0.869 0.898 RESID 127 (G): -1.793 ----- -1.155 -0.562 ----- -0.960 RESID 128 (E): -0.080 ----- 0.624 -1.329 -0.679 -0.010 RESID 129 (I): 1.328 ----- -1.483 1.384 0.498 -0.153 RESID 130 (Y): -3.145 ----- 1.141 -4.252 -1.813 -0.625 RESID 131 (K): -2.692 ----- -1.046 0.228 -1.055 0.113 RESID 132 (R): -1.437 ----- 0.325 -0.185 -1.823 -0.355 RESID 133 (W): 3.496 ----- -0.627 -0.692 0.096 0.167 RESID 134 (I): -0.779 ----- -0.060 -0.783 -0.561 0.475 RESID 135 (I): 1.431 ----- 0.354 0.210 -1.060 0.571 RESID 136 (L): 2.705 ----- 1.190 0.190 -0.328 -0.131 RESID 137 (G): 1.172 ----- -0.866 -0.074 ----- 0.076 RESID 138 (L): 0.495 ----- 0.151 -0.211 -0.602 0.984 RESID 139 (N): 0.526 ----- 0.430 0.197 0.315 0.273 RESID 140 (K): -0.831 ----- -0.117 0.126 -0.764 -0.062 RESID 141 (I): 0.841 ----- 0.364 -0.599 -0.753 -0.059 RESID 142 (V): 0.004 ----- 0.886 -0.842 -0.577 0.076 RESID 143 (R): -0.909 ----- -0.461 -0.185 -0.378 -0.610 RESID 144 (M): 1.393 ----- ----- 0.469 -0.341 -0.066 RESID 150 (I): ----- ----- -0.062 -7.436 ----- ----- RESID 151 (L): -1.803 ----- 2.524 0.227 -0.870 -0.194 RESID 152 (D): 3.479 ----- ----- 1.523 -2.666 0.011 RESID 154 (R): ----- ----- 0.475 -0.245 -0.742 ----- RESID 155 (Q): 3.285 ----- 1.612 -0.430 -2.986 -0.033 RESID 156 (G): 4.289 ----- -1.544 1.587 ----- 1.276 RESID 157 (P): ----- ----- -0.087 0.566 ----- ----- RESID 158 (K): 0.750 ----- -0.136 -1.704 -1.827 0.496 RESID 159 (E): 2.938 ----- -0.189 -0.715 1.075 -0.575 RESID 160 (P): ----- ----- 0.315 -0.286 -0.626 ----- RESID 161 (F): 3.479 ----- -0.180 0.152 -1.310 0.194 RESID 162 (R): -1.555 ----- 0.161 0.166 -0.017 0.474 RESID 163 (D): -1.456 ----- 0.149 -0.270 -1.286 -0.845 RESID 164 (Y): 2.420 ----- -0.859 -2.392 -0.699 -0.147 RESID 165 (V): 1.204 ----- -0.182 -0.791 -0.279 0.263 RESID 166 (D): -1.078 ----- -0.030 0.071 0.283 -0.344 RESID 167 (R): -0.239 ----- 0.493 1.644 -0.062 -0.229 RESID 168 (F): 2.454 ----- ----- 0.153 ----- 0.358 RESID 193 (N): ----- ----- 1.070 0.078 -1.946 ----- RESID 194 (A): 2.360 ----- -1.309 -0.678 -1.670 -0.268 RESID 195 (N): -0.005 ----- -2.279 -0.910 -2.362 0.510 RESID 196 (P): ----- ----- 1.065 0.033 -0.502 ----- RESID 197 (D): 0.023 ----- 0.866 0.486 0.385 -1.023 RESID 198 (C): -3.196 ----- 0.389 1.810 -0.801 -0.561 RESID 199 (K): 0.992 ----- -0.274 0.678 -0.979 0.868 RESID 200 (T): 0.405 ----- -0.135 0.872 0.163 -0.210 RESID 201 (I): 1.733 ----- 0.291 -0.234 -0.546 -0.328 RESID 202 (L): -1.600 ----- 1.327 -0.445 -0.658 -0.086 RESID 203 (K): -0.074 ----- 1.377 0.980 -1.472 -0.055 RESID 204 (A): -0.869 ----- 1.237 1.282 -1.861 -0.294 RESID 205 (L): -2.219 ----- 0.805 1.095 -1.405 0.099 RESID 206 (G): -3.053 ----- -3.007 -0.497 ----- -1.082 RESID 207 (P): ----- ----- 0.619 -0.920 -1.165 ----- RESID 208 (G): 3.359 ----- 1.053 0.473 ----- 0.391 RESID 209 (A): -2.418 ----- 0.168 0.001 -0.699 -0.715 RESID 210 (T): -1.640 ----- -0.276 -1.203 0.250 0.360 RESID 211 (L): -1.057 ----- 0.096 -1.224 -1.647 0.054 RESID 212 (E): -1.572 ----- 0.847 0.094 -1.169 -0.335 RESID 213 (E): 1.038 ----- 0.820 -0.189 -0.805 0.103 RESID 214 (M): 2.044 ----- -1.174 2.131 0.488 0.044 RESID 215 (M): -0.970 ----- 1.006 -0.896 -0.568 0.127 RESID 216 (T): 1.555 ----- -0.200 -0.659 -0.430 0.307 RESID 217 (A): -1.162 ----- 1.086 -0.103 -0.396 -0.187 RESID 218 (C): -4.943 ----- 1.486 2.087 -0.522 -0.351 RESID 219 (Q): 0.808 ----- 0.187 0.525 -1.220 0.004 RESID 220 (G): -3.443 ----- 0.711 -0.485 ----- -0.126 DATA CS_STAT_INFO N RMS: 2.446 ppm Count: 168 Average Difference: -0.112 +/- 2.451 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.008 ppm Count: 179 Average Difference: -0.052 +/- 1.009 ppm DATA CS_STAT_INFO CA RMS: 1.145 ppm Count: 188 Average Difference: 0.243 +/- 1.122 ppm DATA CS_STAT_INFO CB RMS: 1.225 ppm Count: 164 Average Difference: 0.865 +/- 0.871 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 168 Average Difference: -0.011 +/- 0.436 ppm ############################################################################ For conformer 60: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 116.937 4.860 RESID 2 (I): C 175.076 175.076 174.629 0.447 RESID 2 (I): CA 60.065 60.065 59.674 0.391 RESID 2 (I): CB 36.922 36.922 41.120 -4.198 RESID 2 (I): H 8.833 8.833 7.927 0.906 RESID 3 (V): N 123.386 123.386 123.688 -0.302 RESID 3 (V): C 173.600 173.600 173.944 -0.344 RESID 3 (V): CA 58.889 58.889 60.421 -1.532 RESID 3 (V): CB 34.329 34.329 36.441 -2.112 RESID 3 (V): H 8.866 8.866 9.033 -0.167 RESID 4 (Q): N 122.509 122.509 121.198 1.311 RESID 4 (Q): C 176.878 176.878 175.573 1.305 RESID 4 (Q): CA 54.598 54.598 54.164 0.434 RESID 4 (Q): CB 29.830 29.830 29.951 -0.121 RESID 4 (Q): H 8.295 8.295 8.458 -0.163 RESID 5 (N): N 124.919 124.919 121.465 3.454 RESID 5 (N): C 177.265 177.265 176.951 0.314 RESID 5 (N): CA 50.735 50.735 52.902 -2.167 RESID 5 (N): CB 38.044 38.044 39.029 -0.986 RESID 5 (N): H 8.826 8.826 8.941 -0.115 RESID 6 (L): N 119.054 119.054 122.616 -3.562 RESID 6 (L): C 178.117 178.117 177.615 0.502 RESID 6 (L): CA 57.091 57.091 57.290 -0.199 RESID 6 (L): CB 40.486 40.486 40.747 -0.261 RESID 6 (L): H 8.122 8.122 8.699 -0.577 RESID 7 (Q): N 116.418 116.418 116.780 -0.362 RESID 7 (Q): C 176.219 176.219 176.416 -0.197 RESID 7 (Q): CA 55.744 55.744 55.504 0.240 RESID 7 (Q): CB 27.704 27.704 28.419 -0.716 RESID 7 (Q): H 7.508 7.508 8.055 -0.547 RESID 8 (G): N 108.195 108.195 106.018 2.177 RESID 8 (G): C 174.173 174.173 174.042 0.131 RESID 8 (G): CA 44.989 44.989 45.104 -0.115 RESID 8 (G): H 8.030 8.030 7.592 0.438 RESID 9 (Q): N 120.479 120.479 119.271 1.208 RESID 9 (Q): C 175.131 175.131 175.529 -0.398 RESID 9 (Q): CA 53.889 53.889 55.127 -1.238 RESID 9 (Q): CB 28.735 28.735 29.262 -0.527 RESID 9 (Q): H 7.856 7.856 8.013 -0.157 RESID 10 (M): N 121.290 121.290 122.689 -1.399 RESID 10 (M): C 175.928 175.928 176.196 -0.268 RESID 10 (M): CA 53.759 53.759 54.642 -0.883 RESID 10 (M): CB 30.347 30.347 31.356 -1.009 RESID 10 (M): H 8.403 8.403 8.629 -0.226 RESID 11 (V): N 120.364 120.364 121.277 -0.913 RESID 11 (V): C 174.208 174.208 174.292 -0.084 RESID 11 (V): CA 59.235 59.235 59.707 -0.472 RESID 11 (V): CB 34.606 34.606 35.378 -0.772 RESID 11 (V): H 9.036 9.036 8.862 0.174 RESID 12 (H): N 121.877 121.877 122.830 -0.953 RESID 12 (H): CA 56.827 56.827 56.177 0.650 RESID 12 (H): CB 31.713 31.713 30.537 1.176 RESID 12 (H): H 8.642 8.642 8.674 -0.032 RESID 13 (Q): N 126.102 126.102 126.485 -0.383 RESID 13 (Q): C 173.703 173.703 174.332 -0.629 RESID 13 (Q): CA 53.626 53.626 54.042 -0.416 RESID 13 (Q): CB 31.524 31.524 30.900 0.624 RESID 13 (Q): H 7.905 7.905 7.839 0.066 RESID 14 (A): N 125.798 125.798 127.235 -1.437 RESID 14 (A): C 178.115 178.115 177.777 0.338 RESID 14 (A): CA 51.739 51.739 52.386 -0.647 RESID 14 (A): CB 18.009 18.009 19.692 -1.683 RESID 14 (A): H 8.248 8.248 8.449 -0.201 RESID 15 (I): N 121.853 121.853 122.749 -0.896 RESID 15 (I): C 174.670 174.670 175.988 -1.318 RESID 15 (I): CA 61.604 61.604 61.541 0.063 RESID 15 (I): CB 37.613 37.613 39.173 -1.560 RESID 15 (I): H 8.207 8.207 8.253 -0.046 RESID 16 (S): N 123.681 123.681 123.939 -0.258 RESID 16 (S): C 174.298 174.298 174.110 0.188 RESID 16 (S): CA 55.823 55.823 56.553 -0.730 RESID 16 (S): CB 63.057 63.057 62.932 0.125 RESID 16 (S): H 8.391 8.391 8.422 -0.031 RESID 17 (P): C 178.827 178.827 178.276 0.551 RESID 17 (P): CA 65.038 65.038 65.286 -0.248 RESID 17 (P): CB 31.142 31.142 31.817 -0.674 RESID 18 (R): N 116.467 116.467 116.703 -0.236 RESID 18 (R): C 179.351 179.351 178.775 0.576 RESID 18 (R): CA 58.853 58.853 58.986 -0.133 RESID 18 (R): CB 28.926 28.926 29.594 -0.668 RESID 18 (R): H 7.914 7.914 8.619 -0.705 RESID 19 (T): N 119.838 119.838 118.466 1.372 RESID 19 (T): C 175.796 175.796 176.661 -0.865 RESID 19 (T): CA 65.919 65.919 66.801 -0.882 RESID 19 (T): CB 67.762 67.762 68.607 -0.845 RESID 19 (T): H 7.620 7.620 7.767 -0.147 RESID 20 (L): N 121.383 121.383 122.527 -1.144 RESID 20 (L): C 178.591 178.591 179.339 -0.748 RESID 20 (L): CA 57.802 57.802 58.281 -0.479 RESID 20 (L): CB 40.426 40.426 41.712 -1.286 RESID 20 (L): H 7.963 7.963 8.626 -0.663 RESID 21 (N): N 116.284 116.284 117.581 -1.297 RESID 21 (N): C 177.526 177.526 177.515 0.011 RESID 21 (N): CA 55.679 55.679 56.129 -0.450 RESID 21 (N): CB 37.657 37.657 38.306 -0.649 RESID 21 (N): H 8.518 8.518 8.287 0.231 RESID 22 (A): N 122.464 122.464 123.447 -0.983 RESID 22 (A): CA 54.486 54.486 55.202 -0.716 RESID 22 (A): CB 17.409 17.409 18.127 -0.718 RESID 22 (A): H 7.686 7.686 7.951 -0.265 RESID 23 (W): C 175.906 175.906 178.129 -2.223 RESID 23 (W): CA 58.118 58.118 60.128 -2.010 RESID 24 (V): N 118.364 118.364 119.492 -1.128 RESID 24 (V): C 178.306 178.306 177.541 0.765 RESID 24 (V): CA 66.121 66.121 65.750 0.371 RESID 24 (V): CB 30.675 30.675 31.544 -0.869 RESID 24 (V): H 8.211 8.211 8.209 0.002 RESID 25 (K): N 118.058 118.058 120.741 -2.683 RESID 25 (K): C 178.704 178.704 178.581 0.123 RESID 25 (K): CA 58.386 58.386 59.536 -1.150 RESID 25 (K): CB 30.792 30.792 32.294 -1.502 RESID 25 (K): H 7.664 7.664 7.565 0.099 RESID 26 (V): C 177.469 177.469 177.989 -0.520 RESID 26 (V): CA 65.601 65.601 66.934 -1.333 RESID 27 (V): N 120.450 120.450 118.948 1.502 RESID 27 (V): C 179.017 179.017 177.436 1.581 RESID 27 (V): CA 65.332 65.332 66.386 -1.054 RESID 27 (V): H 7.267 7.267 7.312 -0.045 RESID 28 (E): N 120.013 120.013 118.829 1.184 RESID 28 (E): C 178.548 178.548 179.032 -0.484 RESID 28 (E): CA 58.829 58.829 59.390 -0.561 RESID 28 (E): CB 28.996 28.996 29.451 -0.455 RESID 28 (E): H 8.152 8.152 7.522 0.630 RESID 29 (E): N 116.341 116.341 118.465 -2.124 RESID 29 (E): C 178.425 178.425 178.674 -0.249 RESID 29 (E): CA 58.074 58.074 58.018 0.056 RESID 29 (E): CB 29.963 29.963 30.461 -0.498 RESID 29 (E): H 8.016 8.016 8.037 -0.021 RESID 30 (K): N 115.917 115.917 119.436 -3.519 RESID 30 (K): C 176.723 176.723 175.659 1.064 RESID 30 (K): CA 54.979 54.979 53.991 0.988 RESID 30 (K): CB 31.428 31.428 29.847 1.581 RESID 30 (K): H 8.305 8.305 8.253 0.052 RESID 31 (A): N 123.568 123.568 123.598 -0.030 RESID 31 (A): C 174.002 174.002 176.781 -2.779 RESID 31 (A): CA 52.659 52.659 54.414 -1.755 RESID 31 (A): CB 16.561 16.561 18.384 -1.823 RESID 31 (A): H 7.776 7.776 7.348 0.428 RESID 32 (F): N 113.734 113.734 116.439 -2.705 RESID 32 (F): C 174.655 174.655 174.422 0.233 RESID 32 (F): CA 57.609 57.609 55.827 1.782 RESID 32 (F): CB 36.684 36.684 37.680 -0.996 RESID 32 (F): H 7.165 7.165 7.993 -0.828 RESID 33 (S): N 114.771 114.771 118.074 -3.303 RESID 33 (S): C 173.330 173.330 174.498 -1.168 RESID 33 (S): CA 56.575 56.575 57.728 -1.153 RESID 33 (S): CB 62.710 62.710 63.472 -0.762 RESID 33 (S): H 7.103 7.103 7.480 -0.377 RESID 34 (P): C 178.587 178.587 178.497 0.090 RESID 34 (P): CA 65.758 65.758 65.362 0.396 RESID 34 (P): CB 30.853 30.853 31.820 -0.967 RESID 35 (E): N 116.146 116.146 117.083 -0.937 RESID 35 (E): C 177.344 177.344 178.524 -1.180 RESID 35 (E): CA 58.325 58.325 58.964 -0.639 RESID 35 (E): CB 28.896 28.896 28.980 -0.084 RESID 35 (E): H 8.524 8.524 8.722 -0.198 RESID 36 (V): N 117.234 117.234 119.797 -2.563 RESID 36 (V): C 176.812 176.812 177.089 -0.277 RESID 36 (V): CA 64.662 64.662 65.835 -1.173 RESID 36 (V): CB 30.815 30.815 31.878 -1.063 RESID 36 (V): H 8.182 8.182 7.904 0.278 RESID 37 (I): N 119.576 119.576 120.626 -1.050 RESID 37 (I): C 175.364 175.364 174.894 0.470 RESID 37 (I): CA 67.294 67.294 67.172 0.122 RESID 37 (I): CB 34.073 34.073 35.541 -1.468 RESID 37 (I): H 7.438 7.438 7.576 -0.138 RESID 38 (P): C 180.208 180.208 178.857 1.351 RESID 38 (P): CA 64.949 64.949 66.025 -1.076 RESID 38 (P): CB 29.647 29.647 31.401 -1.754 RESID 39 (M): N 116.366 116.366 117.188 -0.822 RESID 39 (M): C 177.328 177.328 178.423 -1.095 RESID 39 (M): CA 57.774 57.774 57.639 0.135 RESID 39 (M): CB 31.107 31.107 31.791 -0.684 RESID 39 (M): H 7.018 7.018 7.606 -0.588 RESID 40 (F): N 120.980 120.980 121.075 -0.095 RESID 40 (F): C 178.739 178.739 177.446 1.293 RESID 40 (F): CA 61.458 61.458 61.470 -0.012 RESID 40 (F): CB 37.615 37.615 38.905 -1.290 RESID 40 (F): H 8.748 8.748 8.944 -0.196 RESID 41 (S): N 114.837 114.837 114.898 -0.061 RESID 41 (S): C 175.784 175.784 176.757 -0.973 RESID 41 (S): CA 61.979 61.979 61.233 0.746 RESID 41 (S): H 8.327 8.327 8.038 0.289 RESID 42 (A): N 122.409 122.409 124.732 -2.323 RESID 42 (A): C 180.423 180.423 180.272 0.151 RESID 42 (A): CA 54.191 54.191 54.725 -0.534 RESID 42 (A): CB 17.418 17.418 18.552 -1.134 RESID 42 (A): H 7.703 7.703 7.585 0.118 RESID 43 (L): C 176.663 176.663 178.382 -1.719 RESID 43 (L): CA 55.701 55.701 57.048 -1.347 RESID 44 (S): N 109.630 109.630 112.485 -2.855 RESID 44 (S): C 174.789 174.789 173.438 1.351 RESID 44 (S): CA 57.060 57.060 58.107 -1.047 RESID 44 (S): CB 62.801 62.801 62.834 -0.033 RESID 44 (S): H 7.083 7.083 7.504 -0.421 RESID 45 (E): N 125.573 125.573 122.208 3.365 RESID 45 (E): C 178.209 178.209 176.974 1.235 RESID 45 (E): CA 57.828 57.828 57.852 -0.024 RESID 45 (E): CB 28.286 28.286 29.625 -1.339 RESID 45 (E): H 7.005 7.005 6.951 0.054 RESID 46 (G): N 115.883 115.883 111.532 4.351 RESID 46 (G): C 174.335 174.335 174.021 0.314 RESID 46 (G): CA 45.438 45.438 45.044 0.395 RESID 46 (G): H 9.218 9.218 8.367 0.851 RESID 47 (A): N 120.289 120.289 124.755 -4.466 RESID 47 (A): C 178.457 178.457 177.195 1.262 RESID 47 (A): CA 52.699 52.699 52.174 0.525 RESID 47 (A): CB 19.300 19.300 19.390 -0.090 RESID 47 (A): H 7.425 7.425 7.504 -0.079 RESID 48 (T): N 109.456 109.456 116.382 -6.926 RESID 48 (T): C 174.625 174.625 174.581 0.044 RESID 48 (T): CA 59.497 59.497 60.420 -0.923 RESID 48 (T): CB 68.913 68.913 68.364 0.549 RESID 48 (T): H 8.714 8.714 8.280 0.434 RESID 49 (P): C 176.943 176.943 178.456 -1.513 RESID 49 (P): CA 66.751 66.751 66.339 0.412 RESID 49 (P): CB 29.736 29.736 31.673 -1.937 RESID 50 (Q): N 116.430 116.430 117.415 -0.985 RESID 50 (Q): C 178.919 178.919 177.790 1.129 RESID 50 (Q): CA 59.693 59.693 58.966 0.727 RESID 50 (Q): CB 28.084 28.084 27.948 0.136 RESID 50 (Q): H 8.343 8.343 8.392 -0.049 RESID 51 (D): N 120.777 120.777 120.512 0.265 RESID 51 (D): C 178.224 178.224 179.054 -0.830 RESID 51 (D): CA 57.243 57.243 57.557 -0.314 RESID 51 (D): CB 40.659 40.659 40.634 0.025 RESID 51 (D): H 7.911 7.911 7.722 0.189 RESID 52 (L): N 120.348 120.348 119.993 0.355 RESID 52 (L): C 178.982 178.982 178.801 0.181 RESID 52 (L): CA 57.719 57.719 58.213 -0.494 RESID 52 (L): CB 39.370 39.370 41.900 -2.530 RESID 52 (L): H 8.047 8.047 8.361 -0.314 RESID 53 (N): N 118.184 118.184 117.261 0.923 RESID 53 (N): C 178.149 178.149 177.405 0.744 RESID 53 (N): CA 56.040 56.040 56.597 -0.557 RESID 53 (N): CB 36.716 36.716 38.876 -2.160 RESID 53 (N): H 8.598 8.598 8.390 0.208 RESID 54 (T): N 120.221 120.221 118.015 2.206 RESID 54 (T): C 177.093 177.093 176.887 0.206 RESID 54 (T): CA 66.747 66.747 66.753 -0.006 RESID 54 (T): CB 67.605 67.605 68.607 -1.002 RESID 54 (T): H 8.376 8.376 8.075 0.301 RESID 55 (M): N 120.351 120.351 119.864 0.487 RESID 55 (M): C 179.471 179.471 178.897 0.574 RESID 55 (M): CA 59.922 59.922 57.757 2.166 RESID 55 (M): CB 32.091 32.091 31.800 0.291 RESID 55 (M): H 7.899 7.899 7.953 -0.054 RESID 56 (L): N 121.056 121.056 119.717 1.339 RESID 56 (L): C 178.977 178.977 179.527 -0.550 RESID 56 (L): CA 57.792 57.792 57.387 0.405 RESID 56 (L): CB 40.223 40.223 41.407 -1.184 RESID 56 (L): H 8.531 8.531 8.048 0.483 RESID 57 (N): N 116.462 116.462 118.352 -1.890 RESID 57 (N): C 177.102 177.102 177.968 -0.866 RESID 57 (N): CA 54.773 54.773 56.212 -1.439 RESID 57 (N): CB 37.592 37.592 38.570 -0.978 RESID 57 (N): H 8.376 8.376 8.617 -0.241 RESID 58 (T): N 111.759 111.759 116.117 -4.358 RESID 58 (T): C 174.958 174.958 175.560 -0.602 RESID 58 (T): CA 63.640 63.640 65.957 -2.317 RESID 58 (T): CB 69.069 69.069 69.332 -0.263 RESID 58 (T): H 7.485 7.485 7.766 -0.281 RESID 59 (V): N 120.111 120.111 115.006 5.105 RESID 59 (V): C 175.994 175.994 176.327 -0.333 RESID 59 (V): CA 62.564 62.564 60.282 2.282 RESID 59 (V): CB 30.523 30.523 31.665 -1.142 RESID 59 (V): H 7.304 7.304 7.527 -0.223 RESID 60 (G): N 113.268 113.268 110.647 2.621 RESID 60 (G): C 174.472 174.472 175.284 -0.812 RESID 60 (G): CA 44.892 44.892 47.233 -2.341 RESID 60 (G): H 8.192 8.192 7.532 0.660 RESID 61 (G): N 108.982 108.982 107.925 1.057 RESID 61 (G): C 173.931 173.931 175.322 -1.391 RESID 61 (G): CA 44.891 44.891 45.850 -0.959 RESID 61 (G): H 8.208 8.208 8.261 -0.053 RESID 62 (H): N 119.366 119.366 122.257 -2.891 RESID 62 (H): CA 55.375 55.375 55.802 -0.427 RESID 62 (H): CB 28.338 28.338 27.867 0.471 RESID 62 (H): H 8.250 8.250 7.632 0.618 RESID 63 (Q): N 120.109 120.109 124.231 -4.122 RESID 63 (Q): C 178.616 178.616 177.544 1.072 RESID 63 (Q): CA 60.120 60.120 59.684 0.436 RESID 63 (Q): CB 27.520 27.520 28.893 -1.373 RESID 63 (Q): H 8.314 8.314 7.939 0.375 RESID 64 (A): N 122.074 122.074 121.884 0.190 RESID 64 (A): C 180.645 180.645 178.809 1.836 RESID 64 (A): CA 54.781 54.781 54.837 -0.056 RESID 64 (A): CB 16.830 16.830 17.945 -1.115 RESID 64 (A): H 8.641 8.641 8.503 0.138 RESID 65 (A): N 122.037 122.037 120.281 1.756 RESID 65 (A): C 179.165 179.165 178.911 0.254 RESID 65 (A): CA 54.300 54.300 54.802 -0.502 RESID 65 (A): CB 17.403 17.403 18.353 -0.950 RESID 65 (A): H 7.947 7.947 7.988 -0.041 RESID 66 (M): N 115.905 115.905 118.765 -2.860 RESID 66 (M): C 179.427 179.427 178.286 1.141 RESID 66 (M): CA 56.210 56.210 58.020 -1.810 RESID 66 (M): CB 29.680 29.680 31.925 -2.245 RESID 66 (M): H 8.328 8.328 8.507 -0.179 RESID 67 (Q): N 120.620 120.620 119.617 1.003 RESID 67 (Q): C 178.381 178.381 178.433 -0.052 RESID 67 (Q): CA 58.494 58.494 58.784 -0.290 RESID 67 (Q): CB 26.902 26.902 28.179 -1.277 RESID 67 (Q): H 8.177 8.177 8.178 -0.001 RESID 68 (M): N 119.708 119.708 118.869 0.839 RESID 68 (M): C 179.669 179.669 178.716 0.953 RESID 68 (M): CA 58.422 58.422 57.959 0.463 RESID 68 (M): CB 31.717 31.717 31.966 -0.249 RESID 68 (M): H 7.565 7.565 7.677 -0.112 RESID 69 (L): N 123.233 123.233 121.082 2.151 RESID 69 (L): C 178.454 178.454 178.294 0.160 RESID 69 (L): CA 58.509 58.509 58.623 -0.114 RESID 69 (L): CB 40.712 40.712 41.578 -0.866 RESID 69 (L): H 8.292 8.292 8.436 -0.144 RESID 70 (K): N 119.545 119.545 120.154 -0.609 RESID 70 (K): C 178.891 178.891 178.513 0.378 RESID 70 (K): CA 59.369 59.369 60.359 -0.990 RESID 70 (K): CB 30.800 30.800 32.189 -1.389 RESID 70 (K): H 8.309 8.309 8.312 -0.003 RESID 71 (E): N 119.052 119.052 118.326 0.726 RESID 71 (E): C 179.463 179.463 179.039 0.424 RESID 71 (E): CA 59.085 59.085 59.513 -0.428 RESID 71 (E): CB 28.395 28.395 29.390 -0.995 RESID 71 (E): H 8.167 8.167 7.869 0.298 RESID 72 (T): N 117.959 117.959 117.548 0.411 RESID 72 (T): C 175.916 175.916 176.639 -0.723 RESID 72 (T): CA 66.929 66.929 67.017 -0.088 RESID 72 (T): CB 68.245 68.245 68.768 -0.523 RESID 72 (T): H 7.798 7.798 7.734 0.064 RESID 73 (I): N 122.304 122.304 121.859 0.445 RESID 73 (I): C 176.862 176.862 177.557 -0.695 RESID 73 (I): CA 65.578 65.578 65.582 -0.004 RESID 73 (I): CB 37.005 37.005 37.920 -0.915 RESID 73 (I): H 8.264 8.264 8.507 -0.243 RESID 74 (N): N 116.969 116.969 117.664 -0.695 RESID 74 (N): C 178.642 178.642 177.309 1.333 RESID 74 (N): CA 55.608 55.608 56.500 -0.892 RESID 74 (N): CB 36.993 36.993 38.354 -1.361 RESID 74 (N): H 8.168 8.168 8.511 -0.343 RESID 75 (E): N 122.119 122.119 120.120 1.999 RESID 75 (E): C 179.549 179.549 178.759 0.790 RESID 75 (E): CA 58.922 58.922 59.648 -0.725 RESID 75 (E): CB 28.408 28.408 29.589 -1.181 RESID 75 (E): H 7.917 7.917 7.883 0.034 RESID 76 (E): N 120.864 120.864 119.061 1.803 RESID 76 (E): C 179.419 179.419 178.529 0.890 RESID 76 (E): CA 57.666 57.666 58.401 -0.735 RESID 76 (E): CB 26.090 26.090 28.380 -2.290 RESID 76 (E): H 8.093 8.093 8.078 0.015 RESID 77 (A): N 124.313 124.313 121.283 3.030 RESID 77 (A): C 178.886 178.886 179.577 -0.691 RESID 77 (A): CA 54.409 54.409 54.868 -0.459 RESID 77 (A): CB 16.646 16.646 17.982 -1.336 RESID 77 (A): H 8.252 8.252 7.926 0.326 RESID 78 (A): N 119.677 119.677 120.487 -0.810 RESID 78 (A): C 181.363 181.363 179.242 2.121 RESID 78 (A): CA 54.216 54.216 55.045 -0.829 RESID 78 (A): CB 16.780 16.780 18.197 -1.417 RESID 78 (A): H 7.448 7.448 7.685 -0.237 RESID 79 (E): N 121.439 121.439 119.710 1.729 RESID 79 (E): C 178.435 178.435 178.378 0.057 RESID 79 (E): CA 58.108 58.108 58.851 -0.743 RESID 79 (E): CB 28.086 28.086 29.762 -1.677 RESID 79 (E): H 7.703 7.703 7.589 0.114 RESID 80 (W): N 121.542 121.542 122.220 -0.678 RESID 80 (W): C 179.638 179.638 178.292 1.346 RESID 80 (W): CA 61.332 61.332 60.911 0.421 RESID 80 (W): CB 28.839 28.839 29.835 -0.996 RESID 80 (W): H 8.403 8.403 8.789 -0.386 RESID 81 (D): N 120.032 120.032 118.727 1.305 RESID 81 (D): C 178.560 178.560 178.218 0.342 RESID 81 (D): CA 57.136 57.136 56.880 0.256 RESID 81 (D): CB 38.998 38.998 40.556 -1.558 RESID 81 (D): H 8.160 8.160 8.203 -0.043 RESID 82 (R): N 121.010 121.010 119.301 1.709 RESID 82 (R): C 178.218 178.218 178.369 -0.151 RESID 82 (R): CA 58.773 58.773 57.873 0.900 RESID 82 (R): CB 29.634 29.634 29.879 -0.245 RESID 82 (R): H 7.773 7.773 7.382 0.391 RESID 83 (L): N 117.073 117.073 117.979 -0.906 RESID 83 (L): C 176.303 176.303 177.396 -1.093 RESID 83 (L): CA 54.728 54.728 56.002 -1.274 RESID 83 (L): CB 41.595 41.595 42.490 -0.895 RESID 83 (L): H 7.524 7.524 7.802 -0.278 RESID 84 (H): N 117.332 117.332 115.563 1.769 RESID 84 (H): CA 52.667 52.667 52.708 -0.041 RESID 84 (H): CB 26.492 26.492 29.285 -2.793 RESID 84 (H): H 7.605 7.605 7.831 -0.226 RESID 85 (P): C 177.121 177.121 176.606 0.515 RESID 85 (P): CA 62.693 62.693 62.786 -0.093 RESID 85 (P): CB 30.970 30.970 32.352 -1.382 RESID 86 (V): N 121.026 121.026 122.606 -1.580 RESID 86 (V): C 176.285 176.285 175.638 0.647 RESID 86 (V): CA 61.702 61.702 62.774 -1.072 RESID 86 (V): CB 31.980 31.980 32.464 -0.484 RESID 86 (V): H 8.128 8.128 8.352 -0.224 RESID 87 (H): N 125.331 125.331 127.751 -2.420 RESID 87 (H): CA 55.413 55.413 55.268 0.145 RESID 87 (H): CB 29.192 29.192 31.173 -1.981 RESID 87 (H): H 8.764 8.764 8.776 -0.012 RESID 88 (A): N 127.669 127.669 129.298 -1.629 RESID 88 (A): C 177.486 177.486 178.037 -0.551 RESID 88 (A): CA 51.838 51.838 52.382 -0.544 RESID 88 (A): CB 18.382 18.382 19.406 -1.024 RESID 88 (A): H 8.390 8.390 8.759 -0.369 RESID 89 (G): N 109.329 109.329 108.779 0.550 RESID 89 (G): C 171.236 171.236 172.758 -1.522 RESID 89 (G): CA 43.948 43.948 44.230 -0.281 RESID 89 (G): H 7.941 7.941 8.194 -0.253 RESID 90 (P): C 176.958 176.958 176.066 0.892 RESID 90 (P): CA 62.511 62.511 62.736 -0.225 RESID 90 (P): CB 31.228 31.228 32.402 -1.174 RESID 91 (I): N 122.182 122.182 116.457 5.725 RESID 91 (I): C 175.783 175.783 175.746 0.037 RESID 91 (I): CA 59.715 59.715 59.890 -0.175 RESID 91 (I): CB 37.690 37.690 39.003 -1.313 RESID 91 (I): H 8.241 8.241 7.977 0.264 RESID 92 (A): N 130.752 130.752 129.516 1.236 RESID 92 (A): C 175.049 175.049 177.376 -2.327 RESID 92 (A): CA 50.053 50.053 50.546 -0.493 RESID 92 (A): CB 17.025 17.025 18.291 -1.266 RESID 92 (A): H 8.263 8.263 8.331 -0.068 RESID 93 (P): C 178.175 178.175 177.219 0.956 RESID 93 (P): CA 63.531 63.531 64.533 -1.002 RESID 93 (P): CB 30.598 30.598 31.828 -1.230 RESID 94 (G): N 112.274 112.274 104.319 7.955 RESID 94 (G): C 174.269 174.269 173.722 0.547 RESID 94 (G): CA 44.950 44.950 44.882 0.068 RESID 94 (G): H 8.613 8.613 8.214 0.399 RESID 95 (Q): N 120.049 120.049 118.652 1.397 RESID 95 (Q): C 175.195 175.195 174.823 0.372 RESID 95 (Q): CA 54.181 54.181 54.696 -0.515 RESID 95 (Q): CB 28.964 28.964 31.161 -2.197 RESID 95 (Q): H 7.788 7.788 7.882 -0.094 RESID 96 (M): N 121.542 121.542 120.792 0.750 RESID 96 (M): C 176.075 176.075 175.316 0.759 RESID 96 (M): CA 54.302 54.302 53.398 0.904 RESID 96 (M): CB 33.487 33.487 34.916 -1.429 RESID 96 (M): H 8.414 8.414 8.318 0.096 RESID 97 (R): N 123.895 123.895 126.442 -2.547 RESID 97 (R): C 174.886 174.886 175.710 -0.824 RESID 97 (R): CA 54.851 54.851 56.586 -1.735 RESID 97 (R): CB 29.102 29.102 31.581 -2.478 RESID 97 (R): H 8.668 8.668 8.557 0.111 RESID 98 (E): N 123.454 123.454 125.068 -1.614 RESID 98 (E): C 174.698 174.698 174.829 -0.131 RESID 98 (E): CA 53.934 53.934 53.906 0.028 RESID 98 (E): CB 28.870 28.870 29.439 -0.569 RESID 98 (E): H 8.640 8.640 8.777 -0.137 RESID 99 (P): C 177.310 177.310 176.608 0.702 RESID 99 (P): CA 62.255 62.255 62.142 0.113 RESID 100 (R): N 122.249 122.249 120.367 1.882 RESID 100 (R): C 178.541 178.541 178.518 0.023 RESID 100 (R): CA 52.791 52.791 53.895 -1.104 RESID 100 (R): CB 29.651 29.651 31.254 -1.603 RESID 100 (R): H 9.705 9.705 8.510 1.195 RESID 101 (G): N 117.171 117.171 109.012 8.159 RESID 101 (G): C 176.082 176.082 176.036 0.046 RESID 101 (G): CA 47.978 47.978 47.404 0.574 RESID 101 (G): H 11.576 11.576 9.119 2.457 RESID 102 (S): N 115.107 115.107 115.530 -0.423 RESID 102 (S): C 176.928 176.928 175.814 1.114 RESID 102 (S): CA 60.505 60.505 61.003 -0.498 RESID 102 (S): CB 61.273 61.273 62.316 -1.044 RESID 102 (S): H 9.200 9.200 8.420 0.780 RESID 103 (D): N 123.327 123.327 123.816 -0.489 RESID 103 (D): C 179.792 179.792 178.075 1.717 RESID 103 (D): CA 56.436 56.436 57.031 -0.595 RESID 103 (D): CB 40.660 40.660 40.416 0.243 RESID 103 (D): H 7.313 7.313 7.374 -0.061 RESID 104 (I): N 126.089 126.089 119.066 7.023 RESID 104 (I): C 172.708 172.708 176.565 -3.857 RESID 104 (I): CA 65.268 65.268 64.065 1.203 RESID 104 (I): CB 35.733 35.733 37.514 -1.781 RESID 104 (I): H 7.376 7.376 7.513 -0.138 RESID 105 (A): N 112.574 112.574 118.379 -5.805 RESID 105 (A): C 177.245 177.245 177.087 0.158 RESID 105 (A): CA 50.158 50.158 51.657 -1.499 RESID 105 (A): CB 17.583 17.583 19.269 -1.686 RESID 105 (A): H 6.905 6.905 7.627 -0.722 RESID 106 (G): N 102.545 102.545 105.740 -3.195 RESID 106 (G): C 173.806 173.806 175.478 -1.672 RESID 106 (G): CA 44.935 44.935 46.114 -1.179 RESID 106 (G): H 6.901 6.901 7.430 -0.529 RESID 107 (T): N 113.545 113.545 115.423 -1.878 RESID 107 (T): C 176.994 176.994 175.839 1.155 RESID 107 (T): CA 63.491 63.491 65.207 -1.716 RESID 107 (T): CB 68.163 68.163 68.890 -0.727 RESID 107 (T): H 8.167 8.167 7.852 0.315 RESID 108 (T): N 106.587 106.587 112.188 -5.601 RESID 108 (T): C 173.286 173.286 174.183 -0.897 RESID 108 (T): CA 60.644 60.644 61.555 -0.911 RESID 108 (T): CB 68.841 68.841 69.911 -1.070 RESID 108 (T): H 7.078 7.078 7.660 -0.582 RESID 109 (S): N 112.545 112.545 116.994 -4.449 RESID 109 (S): C 174.072 174.072 173.645 0.427 RESID 109 (S): CA 53.759 53.759 57.027 -3.268 RESID 109 (S): CB 65.925 65.925 65.600 0.325 RESID 109 (S): H 7.063 7.063 7.755 -0.692 RESID 110 (T): N 113.000 113.000 115.130 -2.130 RESID 110 (T): C 175.876 175.876 175.548 0.328 RESID 110 (T): CA 59.109 59.109 60.298 -1.189 RESID 110 (T): CB 70.769 70.769 70.032 0.737 RESID 110 (T): H 8.787 8.787 8.320 0.467 RESID 111 (L): N 122.955 122.955 123.483 -0.528 RESID 111 (L): C 178.190 178.190 178.371 -0.181 RESID 111 (L): CA 57.509 57.509 58.739 -1.230 RESID 111 (L): CB 39.984 39.984 41.325 -1.341 RESID 111 (L): H 8.744 8.744 8.553 0.191 RESID 112 (Q): N 116.038 116.038 117.143 -1.105 RESID 112 (Q): C 179.694 179.694 178.525 1.169 RESID 112 (Q): CA 59.104 59.104 59.544 -0.440 RESID 112 (Q): CB 26.831 26.831 27.817 -0.986 RESID 112 (Q): H 8.087 8.087 8.820 -0.733 RESID 113 (E): N 121.141 121.141 119.931 1.210 RESID 113 (E): C 177.739 177.739 179.046 -1.307 RESID 113 (E): CA 58.363 58.363 59.094 -0.732 RESID 113 (E): CB 28.268 28.268 29.144 -0.876 RESID 113 (E): H 7.597 7.597 7.685 -0.088 RESID 114 (Q): N 118.191 118.191 119.375 -1.184 RESID 114 (Q): C 178.242 178.242 178.681 -0.439 RESID 114 (Q): CA 59.584 59.584 59.470 0.114 RESID 114 (Q): CB 26.944 26.944 28.989 -2.045 RESID 114 (Q): H 7.939 7.939 8.182 -0.243 RESID 115 (I): N 118.450 118.450 120.057 -1.607 RESID 115 (I): C 179.560 179.560 178.162 1.398 RESID 115 (I): CA 65.128 65.128 64.985 0.143 RESID 115 (I): CB 37.374 37.374 37.739 -0.365 RESID 115 (I): H 8.568 8.568 8.671 -0.103 RESID 116 (G): N 111.333 111.333 108.227 3.106 RESID 116 (G): C 176.068 176.068 175.588 0.480 RESID 116 (G): CA 46.753 46.753 46.819 -0.066 RESID 116 (G): H 8.096 8.096 8.118 -0.022 RESID 117 (W): N 121.898 121.898 121.049 0.849 RESID 117 (W): C 178.922 178.922 178.206 0.716 RESID 117 (W): CA 61.621 61.621 58.746 2.875 RESID 117 (W): CB 26.857 26.857 29.479 -2.622 RESID 117 (W): H 8.209 8.209 7.822 0.387 RESID 118 (M): N 116.542 116.542 118.058 -1.516 RESID 118 (M): C 177.388 177.388 177.314 0.074 RESID 118 (M): CA 59.236 59.236 57.858 1.378 RESID 118 (M): CB 33.926 33.926 32.508 1.418 RESID 118 (M): H 8.444 8.444 8.371 0.073 RESID 119 (T): N 105.059 105.059 108.604 -3.545 RESID 119 (T): C 173.698 173.698 174.570 -0.872 RESID 119 (T): CA 60.733 60.733 61.533 -0.800 RESID 119 (T): CB 69.513 69.513 69.141 0.372 RESID 119 (T): H 7.846 7.846 7.814 0.032 RESID 120 (H): N 123.771 123.771 122.731 1.040 RESID 120 (H): CA 56.833 56.833 56.614 0.219 RESID 120 (H): CB 28.064 28.064 31.201 -3.137 RESID 120 (H): H 7.164 7.164 7.810 -0.646 RESID 121 (N): N 119.903 119.903 120.049 -0.146 RESID 121 (N): C 172.676 172.676 173.614 -0.938 RESID 121 (N): CA 48.856 48.856 50.486 -1.630 RESID 121 (N): CB 39.097 39.097 38.843 0.254 RESID 121 (N): H 7.343 7.343 7.558 -0.215 RESID 123 (P): C 177.534 177.534 176.072 1.462 RESID 123 (P): CA 63.741 63.741 63.231 0.510 RESID 123 (P): CB 31.775 31.775 32.274 -0.499 RESID 124 (I): N 122.849 122.849 122.085 0.764 RESID 124 (I): C 176.283 176.283 174.787 1.496 RESID 124 (I): CA 58.730 58.730 57.223 1.507 RESID 124 (I): CB 37.233 37.233 38.049 -0.816 RESID 124 (I): H 8.169 8.169 8.623 -0.454 RESID 125 (P): C 176.868 176.868 178.035 -1.167 RESID 125 (P): CA 62.385 62.385 62.206 0.179 RESID 125 (P): CB 27.782 27.782 29.527 -1.745 RESID 126 (V): N 116.294 116.294 116.925 -0.631 RESID 126 (V): C 176.590 176.590 177.029 -0.439 RESID 126 (V): CA 65.363 65.363 65.713 -0.350 RESID 126 (V): CB 29.835 29.835 30.912 -1.077 RESID 126 (V): H 8.970 8.970 8.064 0.906 RESID 127 (G): N 106.447 106.447 108.407 -1.960 RESID 127 (G): C 174.703 174.703 175.559 -0.856 RESID 127 (G): CA 46.749 46.749 47.237 -0.488 RESID 127 (G): H 7.652 7.652 8.643 -0.991 RESID 128 (E): N 121.623 121.623 122.136 -0.513 RESID 128 (E): C 179.564 179.564 178.935 0.629 RESID 128 (E): CA 57.803 57.803 59.125 -1.322 RESID 128 (E): CB 28.431 28.431 29.440 -1.009 RESID 128 (E): H 7.487 7.487 7.514 -0.027 RESID 129 (I): N 121.512 121.512 120.286 1.226 RESID 129 (I): C 176.160 176.160 177.235 -1.075 RESID 129 (I): CA 64.812 64.812 64.957 -0.145 RESID 129 (I): CB 37.048 37.048 37.457 -0.409 RESID 129 (I): H 7.989 7.989 7.998 -0.009 RESID 130 (Y): N 117.173 117.173 119.410 -2.237 RESID 130 (Y): C 178.253 178.253 177.079 1.174 RESID 130 (Y): CA 55.781 55.781 59.927 -4.146 RESID 130 (Y): CB 35.821 35.821 37.820 -1.999 RESID 130 (Y): H 7.165 7.165 7.625 -0.460 RESID 131 (K): N 116.783 116.783 119.219 -2.436 RESID 131 (K): C 177.704 177.704 178.869 -1.165 RESID 131 (K): CA 59.987 59.987 59.742 0.245 RESID 131 (K): CB 31.065 31.065 32.149 -1.084 RESID 131 (K): H 7.893 7.893 7.789 0.104 RESID 132 (R): N 118.109 118.109 118.628 -0.519 RESID 132 (R): C 179.163 179.163 178.965 0.198 RESID 132 (R): CA 59.443 59.443 59.166 0.277 RESID 132 (R): CB 28.311 28.311 29.534 -1.223 RESID 132 (R): H 7.444 7.444 7.844 -0.400 RESID 133 (W): N 122.208 122.208 119.759 2.449 RESID 133 (W): C 178.412 178.412 178.749 -0.337 RESID 133 (W): CA 57.982 57.982 58.825 -0.843 RESID 133 (W): CB 28.473 28.473 28.381 0.092 RESID 133 (W): H 7.848 7.848 7.622 0.227 RESID 134 (I): N 119.377 119.377 119.633 -0.256 RESID 134 (I): C 178.229 178.229 178.438 -0.209 RESID 134 (I): CA 64.967 64.967 63.559 1.408 RESID 134 (I): CB 36.899 36.899 36.595 0.304 RESID 134 (I): H 8.366 8.366 7.957 0.409 RESID 135 (I): N 121.583 121.583 120.051 1.532 RESID 135 (I): C 178.458 178.458 178.183 0.275 RESID 135 (I): CA 65.759 65.759 65.723 0.036 RESID 135 (I): CB 36.560 36.560 37.595 -1.035 RESID 135 (I): H 8.721 8.721 8.138 0.583 RESID 136 (L): N 122.910 122.910 119.856 3.054 RESID 136 (L): C 180.667 180.667 179.292 1.375 RESID 136 (L): CA 58.390 58.390 58.057 0.333 RESID 136 (L): CB 40.278 40.278 41.275 -0.997 RESID 136 (L): H 8.195 8.195 8.264 -0.069 RESID 137 (G): N 108.295 108.295 107.112 1.183 RESID 137 (G): C 175.559 175.559 176.070 -0.511 RESID 137 (G): CA 47.061 47.061 47.055 0.006 RESID 137 (G): H 8.105 8.105 7.965 0.140 RESID 138 (L): N 123.082 123.082 122.582 0.500 RESID 138 (L): C 178.850 178.850 178.678 0.172 RESID 138 (L): CA 57.568 57.568 57.772 -0.204 RESID 138 (L): CB 40.986 40.986 41.548 -0.562 RESID 138 (L): H 9.333 9.333 8.336 0.997 RESID 139 (N): N 117.938 117.938 117.664 0.274 RESID 139 (N): C 177.742 177.742 177.550 0.192 RESID 139 (N): CA 56.583 56.583 56.336 0.247 RESID 139 (N): CB 38.574 38.574 38.162 0.412 RESID 139 (N): H 8.607 8.607 8.353 0.254 RESID 140 (K): N 119.634 119.634 119.986 -0.352 RESID 140 (K): C 178.941 178.941 179.216 -0.275 RESID 140 (K): CA 59.532 59.532 59.497 0.035 RESID 140 (K): CB 31.590 31.590 32.424 -0.834 RESID 140 (K): H 7.489 7.489 7.582 -0.093 RESID 141 (I): N 120.495 120.495 119.989 0.506 RESID 141 (I): C 178.242 178.242 177.788 0.454 RESID 141 (I): CA 64.715 64.715 65.269 -0.554 RESID 141 (I): CB 37.361 37.361 37.924 -0.563 RESID 141 (I): H 7.820 7.820 7.904 -0.084 RESID 142 (V): N 118.963 118.963 118.943 0.020 RESID 142 (V): C 178.837 178.837 177.715 1.122 RESID 142 (V): CA 65.102 65.102 65.677 -0.575 RESID 142 (V): CB 30.802 30.802 31.261 -0.459 RESID 142 (V): H 8.420 8.420 8.280 0.140 RESID 143 (R): N 118.110 118.110 117.951 0.159 RESID 143 (R): C 177.905 177.905 177.991 -0.086 RESID 143 (R): CA 58.020 58.020 59.223 -1.203 RESID 143 (R): CB 29.103 29.103 30.052 -0.949 RESID 143 (R): H 7.513 7.513 7.894 -0.381 RESID 144 (M): N 118.063 118.063 115.550 2.513 RESID 144 (M): CA 57.002 57.002 56.312 0.690 RESID 144 (M): CB 31.937 31.937 32.788 -0.850 RESID 144 (M): H 7.708 7.708 7.744 -0.036 RESID 150 (I): C 175.950 175.950 178.160 -2.210 RESID 150 (I): CA 54.937 54.937 62.638 -7.701 RESID 151 (L): N 121.739 121.739 121.694 0.045 RESID 151 (L): C 179.081 179.081 177.499 1.582 RESID 151 (L): CA 57.887 57.887 57.491 0.396 RESID 151 (L): CB 40.276 40.276 41.997 -1.721 RESID 151 (L): H 8.088 8.088 8.354 -0.266 RESID 152 (D): N 116.919 116.919 116.412 0.507 RESID 152 (D): CA 54.733 54.733 53.453 1.280 RESID 152 (D): CB 37.577 37.577 41.011 -3.434 RESID 152 (D): H 8.280 8.280 8.461 -0.181 RESID 154 (R): C 175.767 175.767 175.275 0.492 RESID 154 (R): CA 53.765 53.765 54.177 -0.412 RESID 154 (R): CB 31.828 31.828 32.305 -0.477 RESID 155 (Q): N 127.597 127.597 124.215 3.382 RESID 155 (Q): C 177.138 177.138 175.594 1.544 RESID 155 (Q): CA 55.402 55.402 55.818 -0.416 RESID 155 (Q): CB 26.369 26.369 29.409 -3.040 RESID 155 (Q): H 7.702 7.702 7.791 -0.089 RESID 156 (G): N 116.971 116.971 112.681 4.290 RESID 156 (G): C 173.487 173.487 175.023 -1.536 RESID 156 (G): CA 44.620 44.620 43.032 1.588 RESID 156 (G): H 9.766 9.766 8.499 1.267 RESID 157 (P): C 177.024 177.024 176.745 0.279 RESID 157 (P): CA 65.236 65.236 64.676 0.560 RESID 158 (K): N 115.398 115.398 114.197 1.201 RESID 158 (K): C 175.647 175.647 175.799 -0.152 RESID 158 (K): CA 53.552 53.552 54.534 -0.982 RESID 158 (K): CB 31.288 31.288 32.634 -1.346 RESID 158 (K): H 8.449 8.449 8.064 0.385 RESID 159 (E): N 126.015 126.015 122.147 3.868 RESID 159 (E): C 174.613 174.613 174.697 -0.084 RESID 159 (E): CA 53.094 53.094 53.335 -0.241 RESID 159 (E): CB 30.960 30.960 29.307 1.653 RESID 159 (E): H 6.965 6.965 7.557 -0.592 RESID 160 (P): C 177.549 177.549 177.275 0.274 RESID 160 (P): CA 62.981 62.981 63.200 -0.219 RESID 160 (P): CB 31.569 31.569 32.198 -0.629 RESID 161 (F): N 128.330 128.330 125.668 2.662 RESID 161 (F): C 176.802 176.802 177.141 -0.339 RESID 161 (F): CA 62.509 62.509 62.317 0.192 RESID 161 (F): CB 38.425 38.425 39.780 -1.355 RESID 161 (F): H 9.365 9.365 9.146 0.219 RESID 162 (R): N 115.935 115.935 118.753 -2.818 RESID 162 (R): C 177.306 177.306 177.364 -0.058 RESID 162 (R): CA 59.309 59.309 59.418 -0.109 RESID 162 (R): CB 28.973 28.973 29.604 -0.631 RESID 162 (R): H 8.955 8.955 8.400 0.555 RESID 163 (D): N 119.341 119.341 118.928 0.413 RESID 163 (D): C 178.200 178.200 177.829 0.371 RESID 163 (D): CA 56.673 56.673 56.718 -0.045 RESID 163 (D): CB 39.404 39.404 40.812 -1.409 RESID 163 (D): H 6.915 6.915 7.739 -0.824 RESID 164 (Y): N 124.517 124.517 121.497 3.020 RESID 164 (Y): C 176.010 176.010 177.121 -1.111 RESID 164 (Y): CA 59.022 59.022 61.138 -2.116 RESID 164 (Y): CB 37.334 37.334 38.137 -0.803 RESID 164 (Y): H 7.449 7.449 7.584 -0.135 RESID 165 (V): N 120.308 120.308 119.007 1.301 RESID 165 (V): C 177.809 177.809 177.860 -0.051 RESID 165 (V): CA 66.119 66.119 66.791 -0.672 RESID 165 (V): CB 30.516 30.516 31.043 -0.527 RESID 165 (V): H 8.233 8.233 8.005 0.228 RESID 166 (D): N 118.556 118.556 119.561 -1.005 RESID 166 (D): C 178.967 178.967 179.021 -0.054 RESID 166 (D): CA 57.397 57.397 57.472 -0.075 RESID 166 (D): CB 40.402 40.402 40.130 0.272 RESID 166 (D): H 7.477 7.477 7.794 -0.317 RESID 167 (R): N 119.305 119.305 119.844 -0.539 RESID 167 (R): C 179.130 179.130 178.701 0.429 RESID 167 (R): CA 59.632 59.632 59.288 0.344 RESID 167 (R): CB 29.301 29.301 30.239 -0.938 RESID 167 (R): H 7.763 7.763 7.905 -0.142 RESID 168 (F): N 124.615 124.615 121.813 2.802 RESID 168 (F): CA 61.879 61.879 61.463 0.416 RESID 168 (F): H 8.964 8.964 8.609 0.355 RESID 193 (N): C 175.073 175.073 173.948 1.125 RESID 193 (N): CA 52.412 52.412 52.803 -0.391 RESID 193 (N): CB 37.527 37.527 40.153 -2.626 RESID 194 (A): N 124.930 124.930 122.806 2.124 RESID 194 (A): C 175.707 175.707 176.909 -1.202 RESID 194 (A): CA 51.299 51.299 52.096 -0.797 RESID 194 (A): CB 17.885 17.885 19.561 -1.677 RESID 194 (A): H 7.170 7.170 7.474 -0.304 RESID 195 (N): N 119.594 119.594 119.683 -0.089 RESID 195 (N): C 172.979 172.979 175.297 -2.318 RESID 195 (N): CA 50.967 50.967 51.945 -0.978 RESID 195 (N): CB 34.808 34.808 37.265 -2.457 RESID 195 (N): H 8.983 8.983 8.421 0.562 RESID 196 (P): C 178.957 178.957 178.136 0.821 RESID 196 (P): CA 66.313 66.313 66.238 0.075 RESID 196 (P): CB 31.188 31.188 31.772 -0.584 RESID 197 (D): N 115.874 115.874 117.350 -1.476 RESID 197 (D): C 179.114 179.114 178.550 0.564 RESID 197 (D): CA 56.882 56.882 56.577 0.305 RESID 197 (D): CB 40.320 40.320 40.391 -0.071 RESID 197 (D): H 7.625 7.625 8.621 -0.996 RESID 198 (C): N 116.924 116.924 119.816 -2.892 RESID 198 (C): C 176.465 176.465 176.117 0.348 RESID 198 (C): CA 63.169 63.169 61.593 1.577 RESID 198 (C): CB 27.167 27.167 28.165 -0.998 RESID 198 (C): H 8.464 8.464 9.212 -0.748 RESID 199 (K): N 122.133 122.133 120.867 1.266 RESID 199 (K): C 178.115 178.115 178.520 -0.405 RESID 199 (K): CA 60.964 60.964 60.029 0.935 RESID 199 (K): CB 31.361 31.361 32.250 -0.889 RESID 199 (K): H 9.412 9.412 8.489 0.923 RESID 200 (T): N 113.262 113.262 114.960 -1.698 RESID 200 (T): C 176.415 176.415 176.578 -0.163 RESID 200 (T): CA 66.219 66.219 66.355 -0.136 RESID 200 (T): CB 68.297 68.297 68.558 -0.261 RESID 200 (T): H 7.494 7.494 7.571 -0.077 RESID 201 (I): N 122.732 122.732 120.792 1.940 RESID 201 (I): C 178.415 178.415 178.254 0.161 RESID 201 (I): CA 63.967 63.967 64.159 -0.192 RESID 201 (I): CB 37.242 37.242 37.842 -0.600 RESID 201 (I): H 6.728 6.728 7.096 -0.368 RESID 202 (L): N 119.251 119.251 120.389 -1.138 RESID 202 (L): C 180.658 180.658 178.947 1.711 RESID 202 (L): CA 57.064 57.064 57.704 -0.640 RESID 202 (L): CB 40.987 40.987 41.428 -0.442 RESID 202 (L): H 8.385 8.385 8.467 -0.082 RESID 203 (K): N 119.240 119.240 118.560 0.680 RESID 203 (K): C 178.347 178.347 177.095 1.252 RESID 203 (K): CA 58.297 58.297 57.946 0.351 RESID 203 (K): CB 30.704 30.704 32.544 -1.840 RESID 203 (K): H 8.395 8.395 8.463 -0.068 RESID 204 (A): N 120.584 120.584 121.075 -0.491 RESID 204 (A): C 178.811 178.811 177.590 1.221 RESID 204 (A): CA 52.939 52.939 51.773 1.166 RESID 204 (A): CB 17.462 17.462 19.315 -1.853 RESID 204 (A): H 7.115 7.115 7.421 -0.306 RESID 205 (L): N 118.684 118.684 120.269 -1.585 RESID 205 (L): C 178.468 178.468 177.478 0.990 RESID 205 (L): CA 55.890 55.890 54.112 1.778 RESID 205 (L): CB 41.404 41.404 42.801 -1.397 RESID 205 (L): H 7.352 7.352 7.186 0.166 RESID 206 (G): N 104.984 104.984 107.551 -2.567 RESID 206 (G): C 171.732 171.732 174.630 -2.898 RESID 206 (G): CA 43.912 43.912 44.380 -0.469 RESID 206 (G): H 7.381 7.381 8.369 -0.988 RESID 207 (P): C 178.227 178.227 177.654 0.573 RESID 207 (P): CA 63.017 63.017 63.806 -0.789 RESID 207 (P): CB 30.945 30.945 32.033 -1.088 RESID 208 (G): N 110.320 110.320 106.507 3.813 RESID 208 (G): C 174.622 174.622 173.512 1.110 RESID 208 (G): CA 44.911 44.911 44.414 0.496 RESID 208 (G): H 8.686 8.686 8.289 0.397 RESID 209 (A): N 123.707 123.707 125.379 -1.672 RESID 209 (A): C 177.737 177.737 177.356 0.381 RESID 209 (A): CA 52.003 52.003 52.025 -0.022 RESID 209 (A): CB 18.744 18.744 19.471 -0.727 RESID 209 (A): H 7.150 7.150 7.852 -0.702 RESID 210 (T): N 113.619 113.619 115.159 -1.540 RESID 210 (T): C 175.876 175.876 176.163 -0.287 RESID 210 (T): CA 60.024 60.024 61.097 -1.073 RESID 210 (T): CB 70.901 70.901 70.295 0.606 RESID 210 (T): H 8.527 8.527 8.108 0.419 RESID 211 (L): N 122.955 122.955 124.000 -1.045 RESID 211 (L): C 179.156 179.156 179.098 0.058 RESID 211 (L): CA 57.708 57.708 58.794 -1.086 RESID 211 (L): CB 40.105 40.105 41.606 -1.501 RESID 211 (L): H 8.744 8.744 8.606 0.138 RESID 212 (E): N 117.895 117.895 119.261 -1.366 RESID 212 (E): C 179.562 179.562 178.811 0.751 RESID 212 (E): CA 59.890 59.890 59.743 0.147 RESID 212 (E): CB 28.175 28.175 29.263 -1.088 RESID 212 (E): H 8.475 8.475 8.808 -0.333 RESID 213 (E): N 120.952 120.952 119.297 1.655 RESID 213 (E): C 180.145 180.145 179.128 1.017 RESID 213 (E): CA 58.972 58.972 59.288 -0.316 RESID 213 (E): CB 28.702 28.702 29.603 -0.901 RESID 213 (E): H 7.697 7.697 7.580 0.117 RESID 214 (M): N 120.336 120.336 119.070 1.266 RESID 214 (M): C 177.479 177.479 178.404 -0.925 RESID 214 (M): CA 59.799 59.799 59.762 0.037 RESID 214 (M): CB 32.189 32.189 32.672 -0.484 RESID 214 (M): H 8.425 8.425 8.420 0.005 RESID 215 (M): N 117.288 117.288 119.344 -2.056 RESID 215 (M): C 179.727 179.727 178.109 1.618 RESID 215 (M): CA 58.940 58.940 58.725 0.214 RESID 215 (M): CB 31.779 31.779 32.026 -0.247 RESID 215 (M): H 8.724 8.724 8.415 0.309 RESID 216 (T): N 117.071 117.071 115.983 1.088 RESID 216 (T): C 176.723 176.723 177.165 -0.442 RESID 216 (T): CA 66.075 66.075 66.511 -0.436 RESID 216 (T): CB 68.086 68.086 68.526 -0.440 RESID 216 (T): H 8.249 8.249 7.983 0.266 RESID 217 (A): N 123.326 123.326 124.416 -1.090 RESID 217 (A): C 179.598 179.598 178.627 0.971 RESID 217 (A): CA 54.428 54.428 54.550 -0.122 RESID 217 (A): CB 18.026 18.026 18.423 -0.397 RESID 217 (A): H 7.888 7.888 8.154 -0.266 RESID 218 (C): N 111.345 111.345 116.315 -4.970 RESID 218 (C): C 175.569 175.569 174.214 1.355 RESID 218 (C): CA 59.945 59.945 58.047 1.898 RESID 218 (C): CB 27.627 27.627 27.289 0.338 RESID 218 (C): H 7.323 7.323 7.680 -0.357 RESID 219 (Q): N 122.489 122.489 121.647 0.842 RESID 219 (Q): C 176.515 176.515 176.486 0.029 RESID 219 (Q): CA 57.867 57.867 57.062 0.805 RESID 219 (Q): CB 27.685 27.685 28.155 -0.470 RESID 219 (Q): H 7.449 7.449 7.405 0.044 RESID 220 (G): N 109.961 109.961 113.553 -3.592 RESID 220 (G): C 174.537 174.537 174.001 0.536 RESID 220 (G): CA 44.908 44.908 45.327 -0.419 RESID 220 (G): H 8.537 8.537 8.721 -0.184 N HA C CA CB H RESID 3 (V): -0.302 ----- -0.344 -1.532 -2.112 -0.167 RESID 4 (Q): 1.311 ----- 1.305 0.434 -0.121 -0.163 RESID 5 (N): 3.454 ----- 0.314 -2.167 -0.986 -0.115 RESID 6 (L): -3.562 ----- 0.502 -0.199 -0.261 -0.577 RESID 7 (Q): -0.362 ----- -0.197 0.240 -0.716 -0.547 RESID 8 (G): 2.177 ----- 0.131 -0.115 ----- 0.438 RESID 9 (Q): 1.208 ----- -0.398 -1.238 -0.527 -0.157 RESID 10 (M): -1.399 ----- -0.268 -0.883 -1.009 -0.226 RESID 11 (V): -0.913 ----- -0.084 -0.472 -0.772 0.174 RESID 12 (H): -0.953 ----- ----- 0.650 1.176 -0.032 RESID 13 (Q): -0.383 ----- -0.629 -0.416 0.624 0.066 RESID 14 (A): -1.437 ----- 0.338 -0.647 -1.683 -0.201 RESID 15 (I): -0.896 ----- -1.318 0.063 -1.560 -0.046 RESID 16 (S): -0.258 ----- 0.188 -0.730 0.125 -0.031 RESID 17 (P): ----- ----- 0.551 -0.248 -0.674 ----- RESID 18 (R): -0.236 ----- 0.576 -0.133 -0.668 -0.705 RESID 19 (T): 1.372 ----- -0.865 -0.882 -0.845 -0.147 RESID 20 (L): -1.144 ----- -0.748 -0.479 -1.286 -0.663 RESID 21 (N): -1.297 ----- 0.011 -0.450 -0.649 0.231 RESID 22 (A): -0.983 ----- ----- -0.716 -0.718 -0.265 RESID 23 (W): ----- ----- -2.223 -2.010 ----- ----- RESID 24 (V): -1.128 ----- 0.765 0.371 -0.869 0.002 RESID 25 (K): -2.683 ----- 0.123 -1.150 -1.502 0.099 RESID 26 (V): ----- ----- -0.520 -1.333 ----- ----- RESID 27 (V): 1.502 ----- 1.581 -1.054 ----- -0.045 RESID 28 (E): 1.184 ----- -0.484 -0.561 -0.455 0.630 RESID 29 (E): -2.124 ----- -0.249 0.056 -0.498 -0.021 RESID 30 (K): -3.519 ----- 1.064 0.988 1.581 0.052 RESID 31 (A): -0.030 ----- -2.779 -1.755 -1.823 0.428 RESID 32 (F): -2.705 ----- 0.233 1.782 -0.996 -0.828 RESID 33 (S): -3.303 ----- -1.168 -1.153 -0.762 -0.377 RESID 34 (P): ----- ----- 0.090 0.396 -0.967 ----- RESID 35 (E): -0.937 ----- -1.180 -0.639 -0.084 -0.198 RESID 36 (V): -2.563 ----- -0.277 -1.173 -1.063 0.278 RESID 37 (I): -1.050 ----- 0.470 0.122 -1.468 -0.138 RESID 38 (P): ----- ----- 1.351 -1.076 -1.754 ----- RESID 39 (M): -0.822 ----- -1.095 0.135 -0.684 -0.588 RESID 40 (F): -0.095 ----- 1.293 -0.012 -1.290 -0.196 RESID 41 (S): -0.061 ----- -0.973 0.746 ----- 0.289 RESID 42 (A): -2.323 ----- 0.151 -0.534 -1.134 0.118 RESID 43 (L): ----- ----- -1.719 -1.347 ----- ----- RESID 44 (S): -2.855 ----- 1.351 -1.047 -0.033 -0.421 RESID 45 (E): 3.365 ----- 1.235 -0.024 -1.339 0.054 RESID 46 (G): 4.351 ----- 0.314 0.395 ----- 0.851 RESID 47 (A): -4.466 ----- 1.262 0.525 -0.090 -0.079 RESID 48 (T): -6.926 ----- 0.044 -0.923 0.549 0.434 RESID 49 (P): ----- ----- -1.513 0.412 -1.937 ----- RESID 50 (Q): -0.985 ----- 1.129 0.727 0.136 -0.049 RESID 51 (D): 0.265 ----- -0.830 -0.314 0.025 0.189 RESID 52 (L): 0.355 ----- 0.181 -0.494 -2.530 -0.314 RESID 53 (N): 0.923 ----- 0.744 -0.557 -2.160 0.208 RESID 54 (T): 2.206 ----- 0.206 -0.006 -1.002 0.301 RESID 55 (M): 0.487 ----- 0.574 2.166 0.291 -0.054 RESID 56 (L): 1.339 ----- -0.550 0.405 -1.184 0.483 RESID 57 (N): -1.890 ----- -0.866 -1.439 -0.978 -0.241 RESID 58 (T): -4.358 ----- -0.602 -2.317 -0.263 -0.281 RESID 59 (V): 5.105 ----- -0.333 2.282 -1.142 -0.223 RESID 60 (G): 2.621 ----- -0.812 -2.341 ----- 0.660 RESID 61 (G): 1.057 ----- -1.391 -0.959 ----- -0.053 RESID 62 (H): -2.891 ----- ----- -0.427 0.471 0.618 RESID 63 (Q): -4.122 ----- 1.072 0.436 -1.373 0.375 RESID 64 (A): 0.190 ----- 1.836 -0.056 -1.115 0.138 RESID 65 (A): 1.756 ----- 0.254 -0.502 -0.950 -0.041 RESID 66 (M): -2.860 ----- 1.141 -1.810 -2.245 -0.179 RESID 67 (Q): 1.003 ----- -0.052 -0.290 -1.277 -0.001 RESID 68 (M): 0.839 ----- 0.953 0.463 -0.249 -0.112 RESID 69 (L): 2.151 ----- 0.160 -0.114 -0.866 -0.144 RESID 70 (K): -0.609 ----- 0.378 -0.990 -1.389 -0.003 RESID 71 (E): 0.726 ----- 0.424 -0.428 -0.995 0.298 RESID 72 (T): 0.411 ----- -0.723 -0.088 -0.523 0.064 RESID 73 (I): 0.445 ----- -0.695 -0.004 -0.915 -0.243 RESID 74 (N): -0.695 ----- 1.333 -0.892 -1.361 -0.343 RESID 75 (E): 1.999 ----- 0.790 -0.725 -1.181 0.034 RESID 76 (E): 1.803 ----- 0.890 -0.735 -2.290 0.015 RESID 77 (A): 3.030 ----- -0.691 -0.459 -1.336 0.326 RESID 78 (A): -0.810 ----- 2.121 -0.829 -1.417 -0.237 RESID 79 (E): 1.729 ----- 0.057 -0.743 -1.677 0.114 RESID 80 (W): -0.678 ----- 1.346 0.421 -0.996 -0.386 RESID 81 (D): 1.305 ----- 0.342 0.256 -1.558 -0.043 RESID 82 (R): 1.709 ----- -0.151 0.900 -0.245 0.391 RESID 83 (L): -0.906 ----- -1.093 -1.274 -0.895 -0.278 RESID 84 (H): 1.769 ----- ----- -0.041 -2.793 -0.226 RESID 85 (P): ----- ----- 0.515 -0.093 -1.382 ----- RESID 86 (V): -1.580 ----- 0.647 -1.072 -0.484 -0.224 RESID 87 (H): -2.420 ----- ----- 0.145 -1.981 -0.012 RESID 88 (A): -1.629 ----- -0.551 -0.544 -1.024 -0.369 RESID 89 (G): 0.550 ----- -1.522 -0.281 ----- -0.253 RESID 90 (P): ----- ----- 0.892 -0.225 -1.174 ----- RESID 91 (I): 5.725 ----- 0.037 -0.175 -1.313 0.264 RESID 92 (A): 1.236 ----- -2.327 -0.493 -1.266 -0.068 RESID 93 (P): ----- ----- 0.956 -1.002 -1.230 ----- RESID 94 (G): 7.955 ----- 0.547 0.068 ----- 0.399 RESID 95 (Q): 1.397 ----- 0.372 -0.515 -2.197 -0.094 RESID 96 (M): 0.750 ----- 0.759 0.904 -1.429 0.096 RESID 97 (R): -2.547 ----- -0.824 -1.735 -2.478 0.111 RESID 98 (E): -1.614 ----- -0.131 0.028 -0.569 -0.137 RESID 99 (P): ----- ----- 0.702 0.113 ----- ----- RESID 100 (R): 1.882 ----- 0.023 -1.104 -1.603 1.195 RESID 101 (G): 8.159 ----- 0.046 0.574 ----- 2.457 RESID 102 (S): -0.423 ----- 1.114 -0.498 -1.044 0.780 RESID 103 (D): -0.489 ----- 1.717 -0.595 0.243 -0.061 RESID 104 (I): 7.023 ----- -3.857 1.203 -1.781 -0.138 RESID 105 (A): -5.805 ----- 0.158 -1.499 -1.686 -0.722 RESID 106 (G): -3.195 ----- -1.672 -1.179 ----- -0.529 RESID 107 (T): -1.878 ----- 1.155 -1.716 -0.727 0.315 RESID 108 (T): -5.601 ----- -0.897 -0.911 -1.070 -0.582 RESID 109 (S): -4.449 ----- 0.427 -3.268 0.325 -0.692 RESID 110 (T): -2.130 ----- 0.328 -1.189 0.737 0.467 RESID 111 (L): -0.528 ----- -0.181 -1.230 -1.341 0.191 RESID 112 (Q): -1.105 ----- 1.169 -0.440 -0.986 -0.733 RESID 113 (E): 1.210 ----- -1.307 -0.732 -0.876 -0.088 RESID 114 (Q): -1.184 ----- -0.439 0.114 -2.045 -0.243 RESID 115 (I): -1.607 ----- 1.398 0.143 -0.365 -0.103 RESID 116 (G): 3.106 ----- 0.480 -0.066 ----- -0.022 RESID 117 (W): 0.849 ----- 0.716 2.875 -2.622 0.387 RESID 118 (M): -1.516 ----- 0.074 1.378 1.418 0.073 RESID 119 (T): -3.545 ----- -0.872 -0.800 0.372 0.032 RESID 120 (H): 1.040 ----- ----- 0.219 -3.137 -0.646 RESID 121 (N): -0.146 ----- -0.938 -1.630 0.254 -0.215 RESID 123 (P): ----- ----- 1.462 0.510 -0.499 ----- RESID 124 (I): 0.764 ----- 1.496 1.507 -0.816 -0.454 RESID 125 (P): ----- ----- -1.167 0.179 -1.745 ----- RESID 126 (V): -0.631 ----- -0.439 -0.350 -1.077 0.906 RESID 127 (G): -1.960 ----- -0.856 -0.488 ----- -0.991 RESID 128 (E): -0.513 ----- 0.629 -1.322 -1.009 -0.027 RESID 129 (I): 1.226 ----- -1.075 -0.145 -0.409 -0.009 RESID 130 (Y): -2.237 ----- 1.174 -4.146 -1.999 -0.460 RESID 131 (K): -2.436 ----- -1.165 0.245 -1.084 0.104 RESID 132 (R): -0.519 ----- 0.198 0.277 -1.223 -0.400 RESID 133 (W): 2.449 ----- -0.337 -0.843 0.092 0.227 RESID 134 (I): -0.256 ----- -0.209 1.408 0.304 0.409 RESID 135 (I): 1.532 ----- 0.275 0.036 -1.035 0.583 RESID 136 (L): 3.054 ----- 1.375 0.333 -0.997 -0.069 RESID 137 (G): 1.183 ----- -0.511 0.006 ----- 0.140 RESID 138 (L): 0.500 ----- 0.172 -0.204 -0.562 0.997 RESID 139 (N): 0.274 ----- 0.192 0.247 0.412 0.254 RESID 140 (K): -0.352 ----- -0.275 0.035 -0.834 -0.093 RESID 141 (I): 0.506 ----- 0.454 -0.554 -0.563 -0.084 RESID 142 (V): 0.020 ----- 1.122 -0.575 -0.459 0.140 RESID 143 (R): 0.159 ----- -0.086 -1.203 -0.949 -0.381 RESID 144 (M): 2.513 ----- ----- 0.690 -0.850 -0.036 RESID 150 (I): ----- ----- -2.210 -7.701 ----- ----- RESID 151 (L): 0.045 ----- 1.582 0.396 -1.721 -0.266 RESID 152 (D): 0.507 ----- ----- 1.280 -3.434 -0.181 RESID 154 (R): ----- ----- 0.492 -0.412 -0.477 ----- RESID 155 (Q): 3.382 ----- 1.544 -0.416 -3.040 -0.089 RESID 156 (G): 4.290 ----- -1.536 1.588 ----- 1.267 RESID 157 (P): ----- ----- 0.279 0.560 ----- ----- RESID 158 (K): 1.201 ----- -0.152 -0.982 -1.346 0.385 RESID 159 (E): 3.868 ----- -0.084 -0.241 1.653 -0.592 RESID 160 (P): ----- ----- 0.274 -0.219 -0.629 ----- RESID 161 (F): 2.662 ----- -0.339 0.192 -1.355 0.219 RESID 162 (R): -2.818 ----- -0.058 -0.109 -0.631 0.555 RESID 163 (D): 0.413 ----- 0.371 -0.045 -1.409 -0.824 RESID 164 (Y): 3.020 ----- -1.111 -2.116 -0.803 -0.135 RESID 165 (V): 1.301 ----- -0.051 -0.672 -0.527 0.228 RESID 166 (D): -1.005 ----- -0.054 -0.075 0.272 -0.317 RESID 167 (R): -0.539 ----- 0.429 0.344 -0.938 -0.142 RESID 168 (F): 2.802 ----- ----- 0.416 ----- 0.355 RESID 193 (N): ----- ----- 1.125 -0.391 -2.626 ----- RESID 194 (A): 2.124 ----- -1.202 -0.797 -1.677 -0.304 RESID 195 (N): -0.089 ----- -2.318 -0.978 -2.457 0.562 RESID 196 (P): ----- ----- 0.821 0.075 -0.584 ----- RESID 197 (D): -1.476 ----- 0.564 0.305 -0.071 -0.996 RESID 198 (C): -2.892 ----- 0.348 1.577 -0.998 -0.748 RESID 199 (K): 1.266 ----- -0.405 0.935 -0.889 0.923 RESID 200 (T): -1.698 ----- -0.163 -0.136 -0.261 -0.077 RESID 201 (I): 1.940 ----- 0.161 -0.192 -0.600 -0.368 RESID 202 (L): -1.138 ----- 1.711 -0.640 -0.442 -0.082 RESID 203 (K): 0.680 ----- 1.252 0.351 -1.840 -0.068 RESID 204 (A): -0.491 ----- 1.221 1.166 -1.853 -0.306 RESID 205 (L): -1.585 ----- 0.990 1.778 -1.397 0.166 RESID 206 (G): -2.567 ----- -2.898 -0.469 ----- -0.988 RESID 207 (P): ----- ----- 0.573 -0.789 -1.088 ----- RESID 208 (G): 3.813 ----- 1.110 0.496 ----- 0.397 RESID 209 (A): -1.672 ----- 0.381 -0.022 -0.727 -0.702 RESID 210 (T): -1.540 ----- -0.287 -1.073 0.606 0.419 RESID 211 (L): -1.045 ----- 0.058 -1.086 -1.501 0.138 RESID 212 (E): -1.366 ----- 0.751 0.147 -1.088 -0.333 RESID 213 (E): 1.655 ----- 1.017 -0.316 -0.901 0.117 RESID 214 (M): 1.266 ----- -0.925 0.037 -0.484 0.005 RESID 215 (M): -2.056 ----- 1.618 0.214 -0.247 0.309 RESID 216 (T): 1.088 ----- -0.442 -0.436 -0.440 0.266 RESID 217 (A): -1.090 ----- 0.971 -0.122 -0.397 -0.266 RESID 218 (C): -4.970 ----- 1.355 1.898 0.338 -0.357 RESID 219 (Q): 0.842 ----- 0.029 0.805 -0.470 0.044 RESID 220 (G): -3.592 ----- 0.536 -0.419 ----- -0.184 DATA CS_STAT_INFO N RMS: 2.422 ppm Count: 168 Average Difference: 0.031 +/- 2.429 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.999 ppm Count: 179 Average Difference: -0.069 +/- 0.999 ppm DATA CS_STAT_INFO CA RMS: 1.125 ppm Count: 188 Average Difference: 0.298 +/- 1.088 ppm DATA CS_STAT_INFO CB RMS: 1.299 ppm Count: 164 Average Difference: 0.937 +/- 0.903 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 168 Average Difference: 0.009 +/- 0.450 ppm ############################################################################ For conformer 61: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 117.381 4.416 RESID 2 (I): C 175.076 175.076 174.961 0.115 RESID 2 (I): CA 60.065 60.065 59.581 0.484 RESID 2 (I): CB 36.922 36.922 40.928 -4.006 RESID 2 (I): H 8.833 8.833 7.920 0.913 RESID 3 (V): N 123.386 123.386 120.118 3.268 RESID 3 (V): C 173.600 173.600 173.755 -0.155 RESID 3 (V): CA 58.889 58.889 60.021 -1.132 RESID 3 (V): CB 34.329 34.329 35.735 -1.406 RESID 3 (V): H 8.866 8.866 8.925 -0.059 RESID 4 (Q): N 122.509 122.509 122.887 -0.378 RESID 4 (Q): C 176.878 176.878 175.618 1.260 RESID 4 (Q): CA 54.598 54.598 54.471 0.126 RESID 4 (Q): CB 29.830 29.830 30.517 -0.687 RESID 4 (Q): H 8.295 8.295 8.324 -0.029 RESID 5 (N): N 124.919 124.919 123.430 1.489 RESID 5 (N): C 177.265 177.265 177.610 -0.345 RESID 5 (N): CA 50.735 50.735 53.311 -2.576 RESID 5 (N): CB 38.044 38.044 39.575 -1.531 RESID 5 (N): H 8.826 8.826 8.871 -0.045 RESID 6 (L): N 119.054 119.054 122.528 -3.474 RESID 6 (L): C 178.117 178.117 177.864 0.253 RESID 6 (L): CA 57.091 57.091 57.324 -0.233 RESID 6 (L): CB 40.486 40.486 41.415 -0.929 RESID 6 (L): H 8.122 8.122 8.740 -0.618 RESID 7 (Q): N 116.418 116.418 116.305 0.113 RESID 7 (Q): C 176.219 176.219 176.303 -0.084 RESID 7 (Q): CA 55.744 55.744 55.744 0.000 RESID 7 (Q): CB 27.704 27.704 28.635 -0.931 RESID 7 (Q): H 7.508 7.508 8.424 -0.916 RESID 8 (G): N 108.195 108.195 106.012 2.183 RESID 8 (G): C 174.173 174.173 174.017 0.156 RESID 8 (G): CA 44.989 44.989 45.158 -0.169 RESID 8 (G): H 8.030 8.030 7.585 0.445 RESID 9 (Q): N 120.479 120.479 119.228 1.251 RESID 9 (Q): C 175.131 175.131 175.554 -0.423 RESID 9 (Q): CA 53.889 53.889 55.096 -1.207 RESID 9 (Q): CB 28.735 28.735 29.216 -0.481 RESID 9 (Q): H 7.856 7.856 8.027 -0.171 RESID 10 (M): N 121.290 121.290 123.007 -1.717 RESID 10 (M): C 175.928 175.928 175.847 0.081 RESID 10 (M): CA 53.759 53.759 54.484 -0.725 RESID 10 (M): CB 30.347 30.347 31.030 -0.683 RESID 10 (M): H 8.403 8.403 8.584 -0.181 RESID 11 (V): N 120.364 120.364 124.472 -4.108 RESID 11 (V): C 174.208 174.208 174.026 0.182 RESID 11 (V): CA 59.235 59.235 58.920 0.315 RESID 11 (V): CB 34.606 34.606 36.423 -1.817 RESID 11 (V): H 9.036 9.036 9.009 0.027 RESID 12 (H): N 121.877 121.877 123.756 -1.879 RESID 12 (H): CA 56.827 56.827 55.739 1.088 RESID 12 (H): CB 31.713 31.713 30.543 1.170 RESID 12 (H): H 8.642 8.642 8.474 0.168 RESID 13 (Q): N 126.102 126.102 126.907 -0.805 RESID 13 (Q): C 173.703 173.703 174.062 -0.359 RESID 13 (Q): CA 53.626 53.626 54.234 -0.609 RESID 13 (Q): CB 31.524 31.524 30.993 0.531 RESID 13 (Q): H 7.905 7.905 7.876 0.029 RESID 14 (A): N 125.798 125.798 128.890 -3.092 RESID 14 (A): C 178.115 178.115 178.105 0.010 RESID 14 (A): CA 51.739 51.739 52.433 -0.694 RESID 14 (A): CB 18.009 18.009 19.619 -1.610 RESID 14 (A): H 8.248 8.248 8.482 -0.234 RESID 15 (I): N 121.853 121.853 123.212 -1.359 RESID 15 (I): C 174.670 174.670 176.341 -1.671 RESID 15 (I): CA 61.604 61.604 62.153 -0.549 RESID 15 (I): CB 37.613 37.613 38.176 -0.563 RESID 15 (I): H 8.207 8.207 8.452 -0.245 RESID 16 (S): N 123.681 123.681 123.456 0.225 RESID 16 (S): C 174.298 174.298 174.357 -0.059 RESID 16 (S): CA 55.823 55.823 57.403 -1.580 RESID 16 (S): CB 63.057 63.057 63.463 -0.406 RESID 16 (S): H 8.391 8.391 8.208 0.183 RESID 17 (P): C 178.827 178.827 177.710 1.117 RESID 17 (P): CA 65.038 65.038 65.422 -0.384 RESID 17 (P): CB 31.142 31.142 31.735 -0.593 RESID 18 (R): N 116.467 116.467 116.559 -0.092 RESID 18 (R): C 179.351 179.351 178.463 0.888 RESID 18 (R): CA 58.853 58.853 59.147 -0.293 RESID 18 (R): CB 28.926 28.926 29.030 -0.104 RESID 18 (R): H 7.914 7.914 8.859 -0.945 RESID 19 (T): N 119.838 119.838 115.426 4.412 RESID 19 (T): C 175.796 175.796 176.673 -0.877 RESID 19 (T): CA 65.919 65.919 65.490 0.429 RESID 19 (T): CB 67.762 67.762 68.692 -0.930 RESID 19 (T): H 7.620 7.620 7.262 0.358 RESID 20 (L): N 121.383 121.383 123.703 -2.320 RESID 20 (L): C 178.591 178.591 178.641 -0.050 RESID 20 (L): CA 57.802 57.802 58.228 -0.426 RESID 20 (L): CB 40.426 40.426 41.890 -1.464 RESID 20 (L): H 7.963 7.963 8.509 -0.546 RESID 21 (N): N 116.284 116.284 117.473 -1.189 RESID 21 (N): C 177.526 177.526 177.860 -0.334 RESID 21 (N): CA 55.679 55.679 55.969 -0.290 RESID 21 (N): CB 37.657 37.657 37.836 -0.179 RESID 21 (N): H 8.518 8.518 8.397 0.121 RESID 22 (A): N 122.464 122.464 123.677 -1.213 RESID 22 (A): CA 54.486 54.486 55.193 -0.707 RESID 22 (A): CB 17.409 17.409 18.191 -0.782 RESID 22 (A): H 7.686 7.686 8.018 -0.332 RESID 23 (W): C 175.906 175.906 178.024 -2.118 RESID 23 (W): CA 58.118 58.118 59.941 -1.823 RESID 24 (V): N 118.364 118.364 119.414 -1.050 RESID 24 (V): C 178.306 178.306 177.910 0.396 RESID 24 (V): CA 66.121 66.121 64.776 1.345 RESID 24 (V): CB 30.675 30.675 31.252 -0.577 RESID 24 (V): H 8.211 8.211 8.246 -0.035 RESID 25 (K): N 118.058 118.058 120.215 -2.157 RESID 25 (K): C 178.704 178.704 178.990 -0.286 RESID 25 (K): CA 58.386 58.386 58.798 -0.412 RESID 25 (K): CB 30.792 30.792 32.101 -1.309 RESID 25 (K): H 7.664 7.664 7.606 0.058 RESID 26 (V): C 177.469 177.469 177.978 -0.509 RESID 26 (V): CA 65.601 65.601 66.648 -1.048 RESID 27 (V): N 120.450 120.450 119.270 1.180 RESID 27 (V): C 179.017 179.017 177.833 1.184 RESID 27 (V): CA 65.332 65.332 66.089 -0.757 RESID 27 (V): H 7.267 7.267 7.449 -0.182 RESID 28 (E): N 120.013 120.013 118.764 1.249 RESID 28 (E): C 178.548 178.548 179.518 -0.970 RESID 28 (E): CA 58.829 58.829 59.359 -0.530 RESID 28 (E): CB 28.996 28.996 29.393 -0.397 RESID 28 (E): H 8.152 8.152 7.604 0.548 RESID 29 (E): N 116.341 116.341 118.360 -2.019 RESID 29 (E): C 178.425 178.425 178.541 -0.116 RESID 29 (E): CA 58.074 58.074 58.099 -0.025 RESID 29 (E): CB 29.963 29.963 30.368 -0.405 RESID 29 (E): H 8.016 8.016 8.064 -0.048 RESID 30 (K): N 115.917 115.917 119.575 -3.658 RESID 30 (K): C 176.723 176.723 175.695 1.028 RESID 30 (K): CA 54.979 54.979 54.164 0.815 RESID 30 (K): CB 31.428 31.428 30.023 1.405 RESID 30 (K): H 8.305 8.305 8.280 0.025 RESID 31 (A): N 123.568 123.568 123.590 -0.022 RESID 31 (A): C 174.002 174.002 176.936 -2.934 RESID 31 (A): CA 52.659 52.659 54.477 -1.818 RESID 31 (A): CB 16.561 16.561 18.422 -1.861 RESID 31 (A): H 7.776 7.776 7.397 0.379 RESID 32 (F): N 113.734 113.734 117.164 -3.430 RESID 32 (F): C 174.655 174.655 174.535 0.120 RESID 32 (F): CA 57.609 57.609 56.139 1.470 RESID 32 (F): CB 36.684 36.684 38.239 -1.555 RESID 32 (F): H 7.165 7.165 8.374 -1.209 RESID 33 (S): N 114.771 114.771 118.094 -3.323 RESID 33 (S): C 173.330 173.330 174.363 -1.033 RESID 33 (S): CA 56.575 56.575 57.118 -0.543 RESID 33 (S): CB 62.710 62.710 63.662 -0.952 RESID 33 (S): H 7.103 7.103 7.543 -0.440 RESID 34 (P): C 178.587 178.587 178.472 0.115 RESID 34 (P): CA 65.758 65.758 65.459 0.299 RESID 34 (P): CB 30.853 30.853 31.885 -1.032 RESID 35 (E): N 116.146 116.146 117.717 -1.571 RESID 35 (E): C 177.344 177.344 178.505 -1.161 RESID 35 (E): CA 58.325 58.325 58.969 -0.645 RESID 35 (E): CB 28.896 28.896 29.233 -0.337 RESID 35 (E): H 8.524 8.524 8.796 -0.272 RESID 36 (V): N 117.234 117.234 119.321 -2.087 RESID 36 (V): C 176.812 176.812 178.000 -1.188 RESID 36 (V): CA 64.662 64.662 66.040 -1.378 RESID 36 (V): CB 30.815 30.815 31.848 -1.033 RESID 36 (V): H 8.182 8.182 7.911 0.271 RESID 37 (I): N 119.576 119.576 120.685 -1.109 RESID 37 (I): C 175.364 175.364 175.073 0.291 RESID 37 (I): CA 67.294 67.294 66.431 0.863 RESID 37 (I): CB 34.073 34.073 35.173 -1.100 RESID 37 (I): H 7.438 7.438 7.607 -0.169 RESID 38 (P): C 180.208 180.208 179.066 1.142 RESID 38 (P): CA 64.949 64.949 65.896 -0.947 RESID 38 (P): CB 29.647 29.647 31.537 -1.890 RESID 39 (M): N 116.366 116.366 116.612 -0.246 RESID 39 (M): C 177.328 177.328 178.354 -1.026 RESID 39 (M): CA 57.774 57.774 57.355 0.419 RESID 39 (M): CB 31.107 31.107 31.617 -0.510 RESID 39 (M): H 7.018 7.018 7.542 -0.524 RESID 40 (F): N 120.980 120.980 121.007 -0.027 RESID 40 (F): C 178.739 178.739 177.010 1.729 RESID 40 (F): CA 61.458 61.458 61.424 0.034 RESID 40 (F): CB 37.615 37.615 38.661 -1.046 RESID 40 (F): H 8.748 8.748 8.969 -0.221 RESID 41 (S): N 114.837 114.837 115.435 -0.598 RESID 41 (S): C 175.784 175.784 175.749 0.035 RESID 41 (S): CA 61.979 61.979 61.185 0.794 RESID 41 (S): H 8.327 8.327 8.079 0.248 RESID 42 (A): N 122.409 122.409 123.132 -0.723 RESID 42 (A): C 180.423 180.423 180.195 0.228 RESID 42 (A): CA 54.191 54.191 54.433 -0.242 RESID 42 (A): CB 17.418 17.418 18.926 -1.508 RESID 42 (A): H 7.703 7.703 7.500 0.203 RESID 43 (L): C 176.663 176.663 178.507 -1.844 RESID 43 (L): CA 55.701 55.701 57.031 -1.330 RESID 44 (S): N 109.630 109.630 112.729 -3.099 RESID 44 (S): C 174.789 174.789 173.323 1.466 RESID 44 (S): CA 57.060 57.060 58.029 -0.969 RESID 44 (S): CB 62.801 62.801 62.868 -0.067 RESID 44 (S): H 7.083 7.083 7.532 -0.449 RESID 45 (E): N 125.573 125.573 121.149 4.424 RESID 45 (E): C 178.209 178.209 177.094 1.115 RESID 45 (E): CA 57.828 57.828 57.488 0.340 RESID 45 (E): CB 28.286 28.286 29.587 -1.301 RESID 45 (E): H 7.005 7.005 7.023 -0.018 RESID 46 (G): N 115.883 115.883 111.197 4.686 RESID 46 (G): C 174.335 174.335 174.259 0.076 RESID 46 (G): CA 45.438 45.438 44.891 0.547 RESID 46 (G): H 9.218 9.218 8.406 0.812 RESID 47 (A): N 120.289 120.289 124.623 -4.334 RESID 47 (A): C 178.457 178.457 177.255 1.202 RESID 47 (A): CA 52.699 52.699 51.985 0.714 RESID 47 (A): CB 19.300 19.300 19.348 -0.048 RESID 47 (A): H 7.425 7.425 7.437 -0.012 RESID 48 (T): N 109.456 109.456 115.775 -6.319 RESID 48 (T): C 174.625 174.625 174.535 0.090 RESID 48 (T): CA 59.497 59.497 59.720 -0.223 RESID 48 (T): CB 68.913 68.913 68.781 0.132 RESID 48 (T): H 8.714 8.714 8.077 0.637 RESID 49 (P): C 176.943 176.943 178.536 -1.593 RESID 49 (P): CA 66.751 66.751 66.323 0.428 RESID 49 (P): CB 29.736 29.736 31.582 -1.847 RESID 50 (Q): N 116.430 116.430 117.405 -0.975 RESID 50 (Q): C 178.919 178.919 177.829 1.090 RESID 50 (Q): CA 59.693 59.693 58.988 0.705 RESID 50 (Q): CB 28.084 28.084 27.964 0.120 RESID 50 (Q): H 8.343 8.343 8.112 0.231 RESID 51 (D): N 120.777 120.777 120.648 0.129 RESID 51 (D): C 178.224 178.224 179.091 -0.867 RESID 51 (D): CA 57.243 57.243 57.358 -0.116 RESID 51 (D): CB 40.659 40.659 40.523 0.136 RESID 51 (D): H 7.911 7.911 7.729 0.182 RESID 52 (L): N 120.348 120.348 119.710 0.638 RESID 52 (L): C 178.982 178.982 179.165 -0.183 RESID 52 (L): CA 57.719 57.719 58.209 -0.490 RESID 52 (L): CB 39.370 39.370 41.786 -2.416 RESID 52 (L): H 8.047 8.047 8.347 -0.300 RESID 53 (N): N 118.184 118.184 116.788 1.396 RESID 53 (N): C 178.149 178.149 177.629 0.520 RESID 53 (N): CA 56.040 56.040 56.073 -0.033 RESID 53 (N): CB 36.716 36.716 38.495 -1.779 RESID 53 (N): H 8.598 8.598 8.374 0.224 RESID 54 (T): N 120.221 120.221 117.854 2.367 RESID 54 (T): C 177.093 177.093 176.844 0.249 RESID 54 (T): CA 66.747 66.747 66.884 -0.137 RESID 54 (T): CB 67.605 67.605 68.654 -1.050 RESID 54 (T): H 8.376 8.376 8.044 0.332 RESID 55 (M): N 120.351 120.351 119.735 0.616 RESID 55 (M): C 179.471 179.471 179.118 0.353 RESID 55 (M): CA 59.922 59.922 57.805 2.117 RESID 55 (M): CB 32.091 32.091 31.842 0.249 RESID 55 (M): H 7.899 7.899 7.992 -0.093 RESID 56 (L): N 121.056 121.056 119.689 1.367 RESID 56 (L): C 178.977 178.977 179.536 -0.559 RESID 56 (L): CA 57.792 57.792 57.404 0.388 RESID 56 (L): CB 40.223 40.223 41.463 -1.240 RESID 56 (L): H 8.531 8.531 8.032 0.499 RESID 57 (N): N 116.462 116.462 117.749 -1.287 RESID 57 (N): C 177.102 177.102 177.903 -0.801 RESID 57 (N): CA 54.773 54.773 55.921 -1.148 RESID 57 (N): CB 37.592 37.592 38.311 -0.719 RESID 57 (N): H 8.376 8.376 8.594 -0.218 RESID 58 (T): N 111.759 111.759 115.651 -3.892 RESID 58 (T): C 174.958 174.958 175.689 -0.731 RESID 58 (T): CA 63.640 63.640 65.806 -2.166 RESID 58 (T): CB 69.069 69.069 69.346 -0.277 RESID 58 (T): H 7.485 7.485 7.766 -0.281 RESID 59 (V): N 120.111 120.111 115.349 4.762 RESID 59 (V): C 175.994 175.994 176.663 -0.669 RESID 59 (V): CA 62.564 62.564 60.100 2.464 RESID 59 (V): CB 30.523 30.523 30.904 -0.381 RESID 59 (V): H 7.304 7.304 7.490 -0.186 RESID 60 (G): N 113.268 113.268 111.058 2.210 RESID 60 (G): C 174.472 174.472 175.215 -0.743 RESID 60 (G): CA 44.892 44.892 47.132 -2.240 RESID 60 (G): H 8.192 8.192 7.430 0.762 RESID 61 (G): N 108.982 108.982 108.421 0.561 RESID 61 (G): C 173.931 173.931 175.301 -1.370 RESID 61 (G): CA 44.891 44.891 45.792 -0.901 RESID 61 (G): H 8.208 8.208 8.263 -0.055 RESID 62 (H): N 119.366 119.366 122.434 -3.068 RESID 62 (H): CA 55.375 55.375 55.116 0.259 RESID 62 (H): CB 28.338 28.338 28.386 -0.048 RESID 62 (H): H 8.250 8.250 7.594 0.656 RESID 63 (Q): N 120.109 120.109 124.747 -4.638 RESID 63 (Q): C 178.616 178.616 177.520 1.096 RESID 63 (Q): CA 60.120 60.120 59.599 0.521 RESID 63 (Q): CB 27.520 27.520 28.989 -1.469 RESID 63 (Q): H 8.314 8.314 8.030 0.284 RESID 64 (A): N 122.074 122.074 121.843 0.231 RESID 64 (A): C 180.645 180.645 179.235 1.410 RESID 64 (A): CA 54.781 54.781 54.911 -0.130 RESID 64 (A): CB 16.830 16.830 18.060 -1.230 RESID 64 (A): H 8.641 8.641 8.473 0.168 RESID 65 (A): N 122.037 122.037 121.724 0.313 RESID 65 (A): C 179.165 179.165 179.234 -0.069 RESID 65 (A): CA 54.300 54.300 54.980 -0.680 RESID 65 (A): CB 17.403 17.403 18.550 -1.147 RESID 65 (A): H 7.947 7.947 8.241 -0.294 RESID 66 (M): N 115.905 115.905 119.065 -3.160 RESID 66 (M): C 179.427 179.427 178.142 1.285 RESID 66 (M): CA 56.210 56.210 58.153 -1.942 RESID 66 (M): CB 29.680 29.680 31.939 -2.259 RESID 66 (M): H 8.328 8.328 8.489 -0.161 RESID 67 (Q): N 120.620 120.620 119.244 1.376 RESID 67 (Q): C 178.381 178.381 178.248 0.133 RESID 67 (Q): CA 58.494 58.494 59.132 -0.638 RESID 67 (Q): CB 26.902 26.902 28.576 -1.674 RESID 67 (Q): H 8.177 8.177 8.137 0.040 RESID 68 (M): N 119.708 119.708 120.123 -0.415 RESID 68 (M): C 179.669 179.669 178.303 1.366 RESID 68 (M): CA 58.422 58.422 57.549 0.873 RESID 68 (M): CB 31.717 31.717 32.198 -0.481 RESID 68 (M): H 7.565 7.565 7.673 -0.108 RESID 69 (L): N 123.233 123.233 121.116 2.117 RESID 69 (L): C 178.454 178.454 178.477 -0.023 RESID 69 (L): CA 58.509 58.509 58.826 -0.317 RESID 69 (L): CB 40.712 40.712 41.621 -0.909 RESID 69 (L): H 8.292 8.292 8.431 -0.139 RESID 70 (K): N 119.545 119.545 119.137 0.408 RESID 70 (K): C 178.891 178.891 179.307 -0.416 RESID 70 (K): CA 59.369 59.369 59.737 -0.368 RESID 70 (K): CB 30.800 30.800 31.813 -1.013 RESID 70 (K): H 8.309 8.309 8.356 -0.047 RESID 71 (E): N 119.052 119.052 118.024 1.028 RESID 71 (E): C 179.463 179.463 179.211 0.252 RESID 71 (E): CA 59.085 59.085 59.635 -0.550 RESID 71 (E): CB 28.395 28.395 29.487 -1.092 RESID 71 (E): H 8.167 8.167 7.992 0.175 RESID 72 (T): N 117.959 117.959 116.669 1.290 RESID 72 (T): C 175.916 175.916 176.378 -0.462 RESID 72 (T): CA 66.929 66.929 67.110 -0.181 RESID 72 (T): CB 68.245 68.245 68.697 -0.452 RESID 72 (T): H 7.798 7.798 7.719 0.079 RESID 73 (I): N 122.304 122.304 122.057 0.247 RESID 73 (I): C 176.862 176.862 177.626 -0.764 RESID 73 (I): CA 65.578 65.578 65.760 -0.182 RESID 73 (I): CB 37.005 37.005 37.866 -0.861 RESID 73 (I): H 8.264 8.264 8.630 -0.366 RESID 74 (N): N 116.969 116.969 118.120 -1.151 RESID 74 (N): C 178.642 178.642 177.412 1.230 RESID 74 (N): CA 55.608 55.608 56.476 -0.868 RESID 74 (N): CB 36.993 36.993 38.339 -1.346 RESID 74 (N): H 8.168 8.168 8.595 -0.427 RESID 75 (E): N 122.119 122.119 119.655 2.464 RESID 75 (E): C 179.549 179.549 179.048 0.501 RESID 75 (E): CA 58.922 58.922 59.292 -0.370 RESID 75 (E): CB 28.408 28.408 29.241 -0.833 RESID 75 (E): H 7.917 7.917 7.920 -0.003 RESID 76 (E): N 120.864 120.864 118.979 1.885 RESID 76 (E): C 179.419 179.419 178.490 0.929 RESID 76 (E): CA 57.666 57.666 58.334 -0.668 RESID 76 (E): CB 26.090 26.090 28.394 -2.304 RESID 76 (E): H 8.093 8.093 8.172 -0.079 RESID 77 (A): N 124.313 124.313 121.305 3.008 RESID 77 (A): C 178.886 178.886 179.576 -0.690 RESID 77 (A): CA 54.409 54.409 54.864 -0.455 RESID 77 (A): CB 16.646 16.646 17.981 -1.335 RESID 77 (A): H 8.252 8.252 7.949 0.303 RESID 78 (A): N 119.677 119.677 120.328 -0.651 RESID 78 (A): C 181.363 181.363 179.354 2.009 RESID 78 (A): CA 54.216 54.216 55.005 -0.789 RESID 78 (A): CB 16.780 16.780 18.261 -1.481 RESID 78 (A): H 7.448 7.448 7.683 -0.235 RESID 79 (E): N 121.439 121.439 119.810 1.629 RESID 79 (E): C 178.435 178.435 178.100 0.335 RESID 79 (E): CA 58.108 58.108 58.579 -0.471 RESID 79 (E): CB 28.086 28.086 29.438 -1.352 RESID 79 (E): H 7.703 7.703 7.660 0.043 RESID 80 (W): N 121.542 121.542 121.421 0.121 RESID 80 (W): C 179.638 179.638 178.163 1.475 RESID 80 (W): CA 61.332 61.332 60.409 0.923 RESID 80 (W): CB 28.839 28.839 29.634 -0.795 RESID 80 (W): H 8.403 8.403 8.645 -0.242 RESID 81 (D): N 120.032 120.032 119.384 0.648 RESID 81 (D): C 178.560 178.560 178.363 0.197 RESID 81 (D): CA 57.136 57.136 57.009 0.127 RESID 81 (D): CB 38.998 38.998 40.451 -1.453 RESID 81 (D): H 8.160 8.160 8.159 0.001 RESID 82 (R): N 121.010 121.010 118.893 2.117 RESID 82 (R): C 178.218 178.218 178.448 -0.230 RESID 82 (R): CA 58.773 58.773 57.953 0.820 RESID 82 (R): CB 29.634 29.634 30.012 -0.378 RESID 82 (R): H 7.773 7.773 7.384 0.389 RESID 83 (L): N 117.073 117.073 118.117 -1.044 RESID 83 (L): C 176.303 176.303 176.084 0.219 RESID 83 (L): CA 54.728 54.728 55.748 -1.020 RESID 83 (L): CB 41.595 41.595 42.548 -0.953 RESID 83 (L): H 7.524 7.524 7.814 -0.290 RESID 84 (H): N 117.332 117.332 116.262 1.070 RESID 84 (H): CA 52.667 52.667 52.768 -0.101 RESID 84 (H): CB 26.492 26.492 28.661 -2.169 RESID 84 (H): H 7.605 7.605 7.892 -0.287 RESID 85 (P): C 177.121 177.121 177.066 0.055 RESID 85 (P): CA 62.693 62.693 62.339 0.354 RESID 85 (P): CB 30.970 30.970 32.254 -1.284 RESID 86 (V): N 121.026 121.026 119.367 1.659 RESID 86 (V): C 176.285 176.285 175.516 0.769 RESID 86 (V): CA 61.702 61.702 62.667 -0.965 RESID 86 (V): CB 31.980 31.980 32.379 -0.399 RESID 86 (V): H 8.128 8.128 8.199 -0.071 RESID 87 (H): N 125.331 125.331 126.855 -1.524 RESID 87 (H): CA 55.413 55.413 55.676 -0.263 RESID 87 (H): CB 29.192 29.192 30.634 -1.442 RESID 87 (H): H 8.764 8.764 8.742 0.022 RESID 88 (A): N 127.669 127.669 128.922 -1.253 RESID 88 (A): C 177.486 177.486 177.858 -0.372 RESID 88 (A): CA 51.838 51.838 52.628 -0.790 RESID 88 (A): CB 18.382 18.382 19.616 -1.234 RESID 88 (A): H 8.390 8.390 8.466 -0.076 RESID 89 (G): N 109.329 109.329 108.721 0.608 RESID 89 (G): C 171.236 171.236 172.990 -1.754 RESID 89 (G): CA 43.948 43.948 44.303 -0.355 RESID 89 (G): H 7.941 7.941 8.189 -0.248 RESID 90 (P): C 176.958 176.958 175.979 0.979 RESID 90 (P): CA 62.511 62.511 62.409 0.102 RESID 90 (P): CB 31.228 31.228 32.303 -1.075 RESID 91 (I): N 122.182 122.182 122.085 0.097 RESID 91 (I): C 175.783 175.783 176.097 -0.314 RESID 91 (I): CA 59.715 59.715 59.715 -0.000 RESID 91 (I): CB 37.690 37.690 37.845 -0.155 RESID 91 (I): H 8.241 8.241 8.192 0.049 RESID 92 (A): N 130.752 130.752 130.550 0.202 RESID 92 (A): C 175.049 175.049 176.939 -1.890 RESID 92 (A): CA 50.053 50.053 50.908 -0.855 RESID 92 (A): CB 17.025 17.025 18.503 -1.478 RESID 92 (A): H 8.263 8.263 8.351 -0.088 RESID 93 (P): C 178.175 178.175 177.158 1.017 RESID 93 (P): CA 63.531 63.531 64.462 -0.931 RESID 93 (P): CB 30.598 30.598 31.838 -1.240 RESID 94 (G): N 112.274 112.274 103.859 8.415 RESID 94 (G): C 174.269 174.269 173.745 0.524 RESID 94 (G): CA 44.950 44.950 44.896 0.054 RESID 94 (G): H 8.613 8.613 8.109 0.504 RESID 95 (Q): N 120.049 120.049 118.689 1.360 RESID 95 (Q): C 175.195 175.195 175.197 -0.002 RESID 95 (Q): CA 54.181 54.181 53.841 0.340 RESID 95 (Q): CB 28.964 28.964 31.389 -2.425 RESID 95 (Q): H 7.788 7.788 7.882 -0.094 RESID 96 (M): N 121.542 121.542 117.904 3.638 RESID 96 (M): C 176.075 176.075 175.528 0.547 RESID 96 (M): CA 54.302 54.302 53.705 0.597 RESID 96 (M): CB 33.487 33.487 33.471 0.016 RESID 96 (M): H 8.414 8.414 8.244 0.170 RESID 97 (R): N 123.895 123.895 124.151 -0.256 RESID 97 (R): C 174.886 174.886 176.069 -1.183 RESID 97 (R): CA 54.851 54.851 56.280 -1.429 RESID 97 (R): CB 29.102 29.102 31.361 -2.259 RESID 97 (R): H 8.668 8.668 8.538 0.130 RESID 98 (E): N 123.454 123.454 125.950 -2.496 RESID 98 (E): C 174.698 174.698 175.169 -0.471 RESID 98 (E): CA 53.934 53.934 54.477 -0.543 RESID 98 (E): CB 28.870 28.870 29.077 -0.207 RESID 98 (E): H 8.640 8.640 8.819 -0.179 RESID 99 (P): C 177.310 177.310 176.910 0.400 RESID 99 (P): CA 62.255 62.255 61.933 0.322 RESID 100 (R): N 122.249 122.249 121.658 0.591 RESID 100 (R): C 178.541 178.541 178.429 0.112 RESID 100 (R): CA 52.791 52.791 54.501 -1.710 RESID 100 (R): CB 29.651 29.651 31.942 -2.291 RESID 100 (R): H 9.705 9.705 8.581 1.125 RESID 101 (G): N 117.171 117.171 108.817 8.354 RESID 101 (G): C 176.082 176.082 175.988 0.094 RESID 101 (G): CA 47.978 47.978 47.608 0.370 RESID 101 (G): H 11.576 11.576 9.255 2.321 RESID 102 (S): N 115.107 115.107 115.408 -0.301 RESID 102 (S): C 176.928 176.928 175.881 1.047 RESID 102 (S): CA 60.505 60.505 60.746 -0.241 RESID 102 (S): CB 61.273 61.273 62.514 -1.241 RESID 102 (S): H 9.200 9.200 8.446 0.754 RESID 103 (D): N 123.327 123.327 123.094 0.233 RESID 103 (D): C 179.792 179.792 178.173 1.619 RESID 103 (D): CA 56.436 56.436 57.214 -0.778 RESID 103 (D): CB 40.660 40.660 40.444 0.216 RESID 103 (D): H 7.313 7.313 7.365 -0.052 RESID 104 (I): N 126.089 126.089 119.030 7.059 RESID 104 (I): C 172.708 172.708 176.526 -3.818 RESID 104 (I): CA 65.268 65.268 64.019 1.249 RESID 104 (I): CB 35.733 35.733 37.439 -1.706 RESID 104 (I): H 7.376 7.376 7.454 -0.078 RESID 105 (A): N 112.574 112.574 118.249 -5.675 RESID 105 (A): C 177.245 177.245 177.579 -0.334 RESID 105 (A): CA 50.158 50.158 51.644 -1.486 RESID 105 (A): CB 17.583 17.583 19.134 -1.551 RESID 105 (A): H 6.905 6.905 7.554 -0.649 RESID 106 (G): N 102.545 102.545 106.587 -4.042 RESID 106 (G): C 173.806 173.806 175.599 -1.793 RESID 106 (G): CA 44.935 44.935 45.995 -1.060 RESID 106 (G): H 6.901 6.901 7.388 -0.487 RESID 107 (T): N 113.545 113.545 113.689 -0.144 RESID 107 (T): C 176.994 176.994 175.863 1.131 RESID 107 (T): CA 63.491 63.491 64.338 -0.847 RESID 107 (T): CB 68.163 68.163 68.965 -0.802 RESID 107 (T): H 8.167 8.167 7.797 0.370 RESID 108 (T): N 106.587 106.587 111.522 -4.935 RESID 108 (T): C 173.286 173.286 174.130 -0.844 RESID 108 (T): CA 60.644 60.644 61.347 -0.703 RESID 108 (T): CB 68.841 68.841 69.564 -0.723 RESID 108 (T): H 7.078 7.078 7.567 -0.489 RESID 109 (S): N 112.545 112.545 116.151 -3.606 RESID 109 (S): C 174.072 174.072 173.373 0.699 RESID 109 (S): CA 53.759 53.759 57.276 -3.517 RESID 109 (S): CB 65.925 65.925 65.130 0.795 RESID 109 (S): H 7.063 7.063 7.895 -0.832 RESID 110 (T): N 113.000 113.000 114.137 -1.137 RESID 110 (T): C 175.876 175.876 175.848 0.028 RESID 110 (T): CA 59.109 59.109 60.397 -1.288 RESID 110 (T): CB 70.769 70.769 70.274 0.495 RESID 110 (T): H 8.787 8.787 8.184 0.603 RESID 111 (L): N 122.955 122.955 123.011 -0.056 RESID 111 (L): C 178.190 178.190 179.070 -0.880 RESID 111 (L): CA 57.509 57.509 58.298 -0.789 RESID 111 (L): CB 39.984 39.984 41.009 -1.025 RESID 111 (L): H 8.744 8.744 8.669 0.075 RESID 112 (Q): N 116.038 116.038 117.516 -1.478 RESID 112 (Q): C 179.694 179.694 178.426 1.268 RESID 112 (Q): CA 59.104 59.104 59.604 -0.500 RESID 112 (Q): CB 26.831 26.831 27.864 -1.033 RESID 112 (Q): H 8.087 8.087 8.763 -0.676 RESID 113 (E): N 121.141 121.141 119.242 1.899 RESID 113 (E): C 177.739 177.739 179.119 -1.380 RESID 113 (E): CA 58.363 58.363 58.966 -0.603 RESID 113 (E): CB 28.268 28.268 28.977 -0.709 RESID 113 (E): H 7.597 7.597 7.656 -0.059 RESID 114 (Q): N 118.191 118.191 119.600 -1.409 RESID 114 (Q): C 178.242 178.242 178.799 -0.557 RESID 114 (Q): CA 59.584 59.584 59.404 0.180 RESID 114 (Q): CB 26.944 26.944 28.949 -2.005 RESID 114 (Q): H 7.939 7.939 8.232 -0.293 RESID 115 (I): N 118.450 118.450 120.066 -1.616 RESID 115 (I): C 179.560 179.560 178.158 1.402 RESID 115 (I): CA 65.128 65.128 64.968 0.160 RESID 115 (I): CB 37.374 37.374 37.740 -0.366 RESID 115 (I): H 8.568 8.568 8.666 -0.098 RESID 116 (G): N 111.333 111.333 108.226 3.107 RESID 116 (G): C 176.068 176.068 175.575 0.493 RESID 116 (G): CA 46.753 46.753 46.813 -0.060 RESID 116 (G): H 8.096 8.096 8.117 -0.021 RESID 117 (W): N 121.898 121.898 120.980 0.918 RESID 117 (W): C 178.922 178.922 178.288 0.634 RESID 117 (W): CA 61.621 61.621 58.575 3.046 RESID 117 (W): CB 26.857 26.857 29.505 -2.648 RESID 117 (W): H 8.209 8.209 7.801 0.408 RESID 118 (M): N 116.542 116.542 118.017 -1.475 RESID 118 (M): C 177.388 177.388 177.320 0.068 RESID 118 (M): CA 59.236 59.236 57.775 1.462 RESID 118 (M): CB 33.926 33.926 32.475 1.450 RESID 118 (M): H 8.444 8.444 8.380 0.064 RESID 119 (T): N 105.059 105.059 108.568 -3.509 RESID 119 (T): C 173.698 173.698 174.524 -0.826 RESID 119 (T): CA 60.733 60.733 61.775 -1.042 RESID 119 (T): CB 69.513 69.513 69.396 0.117 RESID 119 (T): H 7.846 7.846 7.831 0.015 RESID 120 (H): N 123.771 123.771 123.787 -0.016 RESID 120 (H): CA 56.833 56.833 56.568 0.265 RESID 120 (H): CB 28.064 28.064 31.700 -3.636 RESID 120 (H): H 7.164 7.164 7.710 -0.546 RESID 121 (N): N 119.903 119.903 119.231 0.672 RESID 121 (N): C 172.676 172.676 172.993 -0.317 RESID 121 (N): CA 48.856 48.856 50.650 -1.794 RESID 121 (N): CB 39.097 39.097 38.464 0.633 RESID 121 (N): H 7.343 7.343 7.379 -0.036 RESID 123 (P): C 177.534 177.534 176.085 1.449 RESID 123 (P): CA 63.741 63.741 63.223 0.518 RESID 123 (P): CB 31.775 31.775 32.270 -0.495 RESID 124 (I): N 122.849 122.849 121.982 0.867 RESID 124 (I): C 176.283 176.283 174.828 1.455 RESID 124 (I): CA 58.730 58.730 57.211 1.519 RESID 124 (I): CB 37.233 37.233 37.926 -0.693 RESID 124 (I): H 8.169 8.169 8.660 -0.491 RESID 125 (P): C 176.868 176.868 177.658 -0.790 RESID 125 (P): CA 62.385 62.385 62.075 0.310 RESID 125 (P): CB 27.782 27.782 29.748 -1.966 RESID 126 (V): N 116.294 116.294 118.615 -2.321 RESID 126 (V): C 176.590 176.590 177.196 -0.606 RESID 126 (V): CA 65.363 65.363 65.713 -0.350 RESID 126 (V): CB 29.835 29.835 30.447 -0.612 RESID 126 (V): H 8.970 8.970 8.117 0.853 RESID 127 (G): N 106.447 106.447 108.847 -2.400 RESID 127 (G): C 174.703 174.703 175.758 -1.055 RESID 127 (G): CA 46.749 46.749 47.257 -0.508 RESID 127 (G): H 7.652 7.652 8.611 -0.959 RESID 128 (E): N 121.623 121.623 122.135 -0.512 RESID 128 (E): C 179.564 179.564 178.950 0.614 RESID 128 (E): CA 57.803 57.803 59.112 -1.309 RESID 128 (E): CB 28.431 28.431 29.443 -1.012 RESID 128 (E): H 7.487 7.487 7.516 -0.029 RESID 129 (I): N 121.512 121.512 120.329 1.183 RESID 129 (I): C 176.160 176.160 177.274 -1.114 RESID 129 (I): CA 64.812 64.812 64.992 -0.180 RESID 129 (I): CB 37.048 37.048 37.552 -0.504 RESID 129 (I): H 7.989 7.989 8.008 -0.019 RESID 130 (Y): N 117.173 117.173 119.474 -2.301 RESID 130 (Y): C 178.253 178.253 177.087 1.166 RESID 130 (Y): CA 55.781 55.781 59.821 -4.040 RESID 130 (Y): CB 35.821 35.821 37.792 -1.971 RESID 130 (Y): H 7.165 7.165 7.631 -0.466 RESID 131 (K): N 116.783 116.783 119.495 -2.712 RESID 131 (K): C 177.704 177.704 178.755 -1.051 RESID 131 (K): CA 59.987 59.987 59.705 0.282 RESID 131 (K): CB 31.065 31.065 32.096 -1.031 RESID 131 (K): H 7.893 7.893 7.768 0.125 RESID 132 (R): N 118.109 118.109 119.622 -1.513 RESID 132 (R): C 179.163 179.163 178.798 0.365 RESID 132 (R): CA 59.443 59.443 59.374 0.069 RESID 132 (R): CB 28.311 28.311 29.875 -1.564 RESID 132 (R): H 7.444 7.444 7.745 -0.301 RESID 133 (W): N 122.208 122.208 118.972 3.236 RESID 133 (W): C 178.412 178.412 179.068 -0.656 RESID 133 (W): CA 57.982 57.982 59.048 -1.066 RESID 133 (W): CB 28.473 28.473 28.443 0.030 RESID 133 (W): H 7.848 7.848 7.580 0.268 RESID 134 (I): N 119.377 119.377 120.043 -0.666 RESID 134 (I): C 178.229 178.229 178.317 -0.088 RESID 134 (I): CA 64.967 64.967 65.835 -0.868 RESID 134 (I): CB 36.899 36.899 37.523 -0.624 RESID 134 (I): H 8.366 8.366 7.933 0.433 RESID 135 (I): N 121.583 121.583 120.099 1.484 RESID 135 (I): C 178.458 178.458 177.998 0.460 RESID 135 (I): CA 65.759 65.759 65.687 0.072 RESID 135 (I): CB 36.560 36.560 37.674 -1.114 RESID 135 (I): H 8.721 8.721 8.121 0.600 RESID 136 (L): N 122.910 122.910 119.889 3.021 RESID 136 (L): C 180.667 180.667 179.301 1.366 RESID 136 (L): CA 58.390 58.390 58.086 0.304 RESID 136 (L): CB 40.278 40.278 41.305 -1.027 RESID 136 (L): H 8.195 8.195 8.282 -0.087 RESID 137 (G): N 108.295 108.295 107.119 1.176 RESID 137 (G): C 175.559 175.559 176.087 -0.528 RESID 137 (G): CA 47.061 47.061 47.077 -0.016 RESID 137 (G): H 8.105 8.105 7.986 0.119 RESID 138 (L): N 123.082 123.082 122.773 0.309 RESID 138 (L): C 178.850 178.850 178.676 0.174 RESID 138 (L): CA 57.568 57.568 57.750 -0.182 RESID 138 (L): CB 40.986 40.986 41.641 -0.655 RESID 138 (L): H 9.333 9.333 8.362 0.971 RESID 139 (N): N 117.938 117.938 117.891 0.047 RESID 139 (N): C 177.742 177.742 177.405 0.337 RESID 139 (N): CA 56.583 56.583 56.319 0.265 RESID 139 (N): CB 38.574 38.574 37.650 0.924 RESID 139 (N): H 8.607 8.607 8.483 0.124 RESID 140 (K): N 119.634 119.634 120.531 -0.897 RESID 140 (K): C 178.941 178.941 179.160 -0.219 RESID 140 (K): CA 59.532 59.532 59.368 0.164 RESID 140 (K): CB 31.590 31.590 32.325 -0.735 RESID 140 (K): H 7.489 7.489 7.566 -0.077 RESID 141 (I): N 120.495 120.495 120.349 0.146 RESID 141 (I): C 178.242 178.242 177.856 0.386 RESID 141 (I): CA 64.715 64.715 65.339 -0.624 RESID 141 (I): CB 37.361 37.361 37.908 -0.547 RESID 141 (I): H 7.820 7.820 7.993 -0.173 RESID 142 (V): N 118.963 118.963 118.516 0.447 RESID 142 (V): C 178.837 178.837 177.197 1.640 RESID 142 (V): CA 65.102 65.102 65.656 -0.554 RESID 142 (V): CB 30.802 30.802 31.264 -0.462 RESID 142 (V): H 8.420 8.420 8.210 0.210 RESID 143 (R): N 118.110 118.110 119.230 -1.120 RESID 143 (R): C 177.905 177.905 178.158 -0.253 RESID 143 (R): CA 58.020 58.020 58.774 -0.754 RESID 143 (R): CB 29.103 29.103 30.288 -1.185 RESID 143 (R): H 7.513 7.513 8.042 -0.529 RESID 144 (M): N 118.063 118.063 116.962 1.101 RESID 144 (M): CA 57.002 57.002 56.853 0.149 RESID 144 (M): CB 31.937 31.937 33.638 -1.700 RESID 144 (M): H 7.708 7.708 7.506 0.202 RESID 150 (I): C 175.950 175.950 177.786 -1.836 RESID 150 (I): CA 54.937 54.937 64.142 -9.206 RESID 151 (L): N 121.739 121.739 118.406 3.333 RESID 151 (L): C 179.081 179.081 177.645 1.436 RESID 151 (L): CA 57.887 57.887 57.525 0.362 RESID 151 (L): CB 40.276 40.276 41.539 -1.263 RESID 151 (L): H 8.088 8.088 8.135 -0.047 RESID 152 (D): N 116.919 116.919 117.109 -0.190 RESID 152 (D): CA 54.733 54.733 53.501 1.232 RESID 152 (D): CB 37.577 37.577 41.897 -4.320 RESID 152 (D): H 8.280 8.280 8.461 -0.181 RESID 154 (R): C 175.767 175.767 175.650 0.117 RESID 154 (R): CA 53.765 53.765 53.770 -0.005 RESID 154 (R): CB 31.828 31.828 33.498 -1.669 RESID 155 (Q): N 127.597 127.597 126.414 1.183 RESID 155 (Q): C 177.138 177.138 174.802 2.336 RESID 155 (Q): CA 55.402 55.402 55.845 -0.443 RESID 155 (Q): CB 26.369 26.369 29.442 -3.073 RESID 155 (Q): H 7.702 7.702 7.734 -0.032 RESID 156 (G): N 116.971 116.971 112.605 4.366 RESID 156 (G): C 173.487 173.487 175.036 -1.549 RESID 156 (G): CA 44.620 44.620 43.017 1.603 RESID 156 (G): H 9.766 9.766 8.478 1.288 RESID 157 (P): C 177.024 177.024 177.096 -0.072 RESID 157 (P): CA 65.236 65.236 64.662 0.574 RESID 158 (K): N 115.398 115.398 114.796 0.602 RESID 158 (K): C 175.647 175.647 175.911 -0.264 RESID 158 (K): CA 53.552 53.552 54.755 -1.202 RESID 158 (K): CB 31.288 31.288 32.615 -1.327 RESID 158 (K): H 8.449 8.449 7.921 0.528 RESID 159 (E): N 126.015 126.015 123.361 2.654 RESID 159 (E): C 174.613 174.613 174.954 -0.341 RESID 159 (E): CA 53.094 53.094 53.604 -0.510 RESID 159 (E): CB 30.960 30.960 30.259 0.701 RESID 159 (E): H 6.965 6.965 7.584 -0.619 RESID 160 (P): C 177.549 177.549 177.088 0.461 RESID 160 (P): CA 62.981 62.981 63.163 -0.182 RESID 160 (P): CB 31.569 31.569 32.138 -0.569 RESID 161 (F): N 128.330 128.330 125.673 2.657 RESID 161 (F): C 176.802 176.802 177.074 -0.272 RESID 161 (F): CA 62.509 62.509 62.395 0.113 RESID 161 (F): CB 38.425 38.425 39.799 -1.374 RESID 161 (F): H 9.365 9.365 9.146 0.219 RESID 162 (R): N 115.935 115.935 118.771 -2.836 RESID 162 (R): C 177.306 177.306 177.318 -0.012 RESID 162 (R): CA 59.309 59.309 59.564 -0.255 RESID 162 (R): CB 28.973 28.973 29.528 -0.555 RESID 162 (R): H 8.955 8.955 8.559 0.396 RESID 163 (D): N 119.341 119.341 119.252 0.089 RESID 163 (D): C 178.200 178.200 178.170 0.030 RESID 163 (D): CA 56.673 56.673 57.028 -0.355 RESID 163 (D): CB 39.404 39.404 40.592 -1.188 RESID 163 (D): H 6.915 6.915 7.739 -0.824 RESID 164 (Y): N 124.517 124.517 122.094 2.423 RESID 164 (Y): C 176.010 176.010 176.868 -0.858 RESID 164 (Y): CA 59.022 59.022 61.050 -2.028 RESID 164 (Y): CB 37.334 37.334 37.988 -0.654 RESID 164 (Y): H 7.449 7.449 7.614 -0.165 RESID 165 (V): N 120.308 120.308 119.003 1.305 RESID 165 (V): C 177.809 177.809 177.867 -0.058 RESID 165 (V): CA 66.119 66.119 66.764 -0.645 RESID 165 (V): CB 30.516 30.516 31.014 -0.498 RESID 165 (V): H 8.233 8.233 7.958 0.275 RESID 166 (D): N 118.556 118.556 119.334 -0.778 RESID 166 (D): C 178.967 178.967 178.666 0.301 RESID 166 (D): CA 57.397 57.397 57.457 -0.060 RESID 166 (D): CB 40.402 40.402 40.148 0.254 RESID 166 (D): H 7.477 7.477 7.776 -0.299 RESID 167 (R): N 119.305 119.305 120.292 -0.987 RESID 167 (R): C 179.130 179.130 178.486 0.644 RESID 167 (R): CA 59.632 59.632 59.350 0.282 RESID 167 (R): CB 29.301 29.301 30.292 -0.991 RESID 167 (R): H 7.763 7.763 7.871 -0.108 RESID 168 (F): N 124.615 124.615 120.940 3.675 RESID 168 (F): CA 61.879 61.879 61.766 0.113 RESID 168 (F): H 8.964 8.964 8.605 0.359 RESID 193 (N): C 175.073 175.073 173.896 1.177 RESID 193 (N): CA 52.412 52.412 52.726 -0.314 RESID 193 (N): CB 37.527 37.527 39.844 -2.317 RESID 194 (A): N 124.930 124.930 122.187 2.743 RESID 194 (A): C 175.707 175.707 176.369 -0.662 RESID 194 (A): CA 51.299 51.299 51.806 -0.507 RESID 194 (A): CB 17.885 17.885 19.595 -1.710 RESID 194 (A): H 7.170 7.170 7.491 -0.321 RESID 195 (N): N 119.594 119.594 118.950 0.644 RESID 195 (N): C 172.979 172.979 175.324 -2.345 RESID 195 (N): CA 50.967 50.967 52.069 -1.102 RESID 195 (N): CB 34.808 34.808 37.773 -2.965 RESID 195 (N): H 8.983 8.983 8.538 0.445 RESID 196 (P): C 178.957 178.957 178.159 0.798 RESID 196 (P): CA 66.313 66.313 66.039 0.274 RESID 196 (P): CB 31.188 31.188 31.794 -0.607 RESID 197 (D): N 115.874 115.874 117.200 -1.326 RESID 197 (D): C 179.114 179.114 178.079 1.035 RESID 197 (D): CA 56.882 56.882 56.373 0.509 RESID 197 (D): CB 40.320 40.320 40.651 -0.331 RESID 197 (D): H 7.625 7.625 9.269 -1.644 RESID 198 (C): N 116.924 116.924 119.232 -2.308 RESID 198 (C): C 176.465 176.465 176.137 0.328 RESID 198 (C): CA 63.169 63.169 61.795 1.374 RESID 198 (C): CB 27.167 27.167 28.252 -1.085 RESID 198 (C): H 8.464 8.464 7.831 0.633 RESID 199 (K): N 122.133 122.133 121.291 0.842 RESID 199 (K): C 178.115 178.115 178.289 -0.174 RESID 199 (K): CA 60.964 60.964 60.155 0.809 RESID 199 (K): CB 31.361 31.361 32.420 -1.060 RESID 199 (K): H 9.412 9.412 8.534 0.878 RESID 200 (T): N 113.262 113.262 112.646 0.616 RESID 200 (T): C 176.415 176.415 176.585 -0.170 RESID 200 (T): CA 66.219 66.219 65.617 0.602 RESID 200 (T): CB 68.297 68.297 68.658 -0.361 RESID 200 (T): H 7.494 7.494 7.683 -0.189 RESID 201 (I): N 122.732 122.732 121.166 1.566 RESID 201 (I): C 178.415 178.415 178.080 0.335 RESID 201 (I): CA 63.967 63.967 62.739 1.228 RESID 201 (I): CB 37.242 37.242 37.094 0.148 RESID 201 (I): H 6.728 6.728 7.136 -0.408 RESID 202 (L): N 119.251 119.251 120.727 -1.476 RESID 202 (L): C 180.658 180.658 179.166 1.492 RESID 202 (L): CA 57.064 57.064 57.878 -0.814 RESID 202 (L): CB 40.987 40.987 41.328 -0.341 RESID 202 (L): H 8.385 8.385 8.559 -0.174 RESID 203 (K): N 119.240 119.240 118.572 0.668 RESID 203 (K): C 178.347 178.347 177.098 1.249 RESID 203 (K): CA 58.297 58.297 57.950 0.347 RESID 203 (K): CB 30.704 30.704 32.544 -1.839 RESID 203 (K): H 8.395 8.395 8.467 -0.072 RESID 204 (A): N 120.584 120.584 121.081 -0.497 RESID 204 (A): C 178.811 178.811 177.590 1.221 RESID 204 (A): CA 52.939 52.939 51.774 1.165 RESID 204 (A): CB 17.462 17.462 19.316 -1.854 RESID 204 (A): H 7.115 7.115 7.423 -0.308 RESID 205 (L): N 118.684 118.684 120.263 -1.579 RESID 205 (L): C 178.468 178.468 177.486 0.982 RESID 205 (L): CA 55.890 55.890 54.114 1.776 RESID 205 (L): CB 41.404 41.404 42.802 -1.398 RESID 205 (L): H 7.352 7.352 7.188 0.164 RESID 206 (G): N 104.984 104.984 107.552 -2.568 RESID 206 (G): C 171.732 171.732 174.630 -2.898 RESID 206 (G): CA 43.912 43.912 44.377 -0.465 RESID 206 (G): H 7.381 7.381 8.373 -0.992 RESID 207 (P): C 178.227 178.227 177.663 0.564 RESID 207 (P): CA 63.017 63.017 63.809 -0.792 RESID 207 (P): CB 30.945 30.945 32.034 -1.089 RESID 208 (G): N 110.320 110.320 106.302 4.018 RESID 208 (G): C 174.622 174.622 173.550 1.072 RESID 208 (G): CA 44.911 44.911 44.168 0.743 RESID 208 (G): H 8.686 8.686 8.189 0.497 RESID 209 (A): N 123.707 123.707 123.642 0.065 RESID 209 (A): C 177.737 177.737 177.421 0.316 RESID 209 (A): CA 52.003 52.003 52.416 -0.413 RESID 209 (A): CB 18.744 18.744 19.230 -0.486 RESID 209 (A): H 7.150 7.150 7.694 -0.544 RESID 210 (T): N 113.619 113.619 118.649 -5.030 RESID 210 (T): C 175.876 175.876 176.086 -0.210 RESID 210 (T): CA 60.024 60.024 61.326 -1.302 RESID 210 (T): CB 70.901 70.901 69.868 1.033 RESID 210 (T): H 8.527 8.527 8.123 0.404 RESID 211 (L): N 122.955 122.955 125.442 -2.487 RESID 211 (L): C 179.156 179.156 179.045 0.111 RESID 211 (L): CA 57.708 57.708 58.744 -1.036 RESID 211 (L): CB 40.105 40.105 41.627 -1.522 RESID 211 (L): H 8.744 8.744 8.723 0.021 RESID 212 (E): N 117.895 117.895 119.378 -1.483 RESID 212 (E): C 179.562 179.562 178.654 0.908 RESID 212 (E): CA 59.890 59.890 59.833 0.057 RESID 212 (E): CB 28.175 28.175 29.181 -1.006 RESID 212 (E): H 8.475 8.475 8.851 -0.376 RESID 213 (E): N 120.952 120.952 118.867 2.085 RESID 213 (E): C 180.145 180.145 179.132 1.013 RESID 213 (E): CA 58.972 58.972 59.264 -0.292 RESID 213 (E): CB 28.702 28.702 29.384 -0.682 RESID 213 (E): H 7.697 7.697 7.453 0.244 RESID 214 (M): N 120.336 120.336 119.078 1.258 RESID 214 (M): C 177.479 177.479 178.386 -0.907 RESID 214 (M): CA 59.799 59.799 59.737 0.062 RESID 214 (M): CB 32.189 32.189 32.655 -0.466 RESID 214 (M): H 8.425 8.425 8.432 -0.007 RESID 215 (M): N 117.288 117.288 119.596 -2.308 RESID 215 (M): C 179.727 179.727 178.208 1.519 RESID 215 (M): CA 58.940 58.940 58.371 0.569 RESID 215 (M): CB 31.779 31.779 32.065 -0.286 RESID 215 (M): H 8.724 8.724 8.382 0.342 RESID 216 (T): N 117.071 117.071 115.502 1.569 RESID 216 (T): C 176.723 176.723 177.125 -0.402 RESID 216 (T): CA 66.075 66.075 66.188 -0.113 RESID 216 (T): CB 68.086 68.086 68.704 -0.619 RESID 216 (T): H 8.249 8.249 8.000 0.249 RESID 217 (A): N 123.326 123.326 124.383 -1.057 RESID 217 (A): C 179.598 179.598 178.559 1.039 RESID 217 (A): CA 54.428 54.428 54.441 -0.013 RESID 217 (A): CB 18.026 18.026 18.434 -0.408 RESID 217 (A): H 7.888 7.888 8.075 -0.187 RESID 218 (C): N 111.345 111.345 116.360 -5.015 RESID 218 (C): C 175.569 175.569 174.161 1.408 RESID 218 (C): CA 59.945 59.945 58.540 1.405 RESID 218 (C): CB 27.627 27.627 27.949 -0.322 RESID 218 (C): H 7.323 7.323 7.657 -0.334 RESID 219 (Q): N 122.489 122.489 121.758 0.731 RESID 219 (Q): C 176.515 176.515 176.344 0.171 RESID 219 (Q): CA 57.867 57.867 57.430 0.437 RESID 219 (Q): CB 27.685 27.685 28.877 -1.192 RESID 219 (Q): H 7.449 7.449 7.454 -0.005 RESID 220 (G): N 109.961 109.961 114.263 -4.302 RESID 220 (G): C 174.537 174.537 174.061 0.476 RESID 220 (G): CA 44.908 44.908 45.460 -0.552 RESID 220 (G): H 8.537 8.537 8.731 -0.194 N HA C CA CB H RESID 3 (V): 3.268 ----- -0.155 -1.132 -1.406 -0.059 RESID 4 (Q): -0.378 ----- 1.260 0.126 -0.687 -0.029 RESID 5 (N): 1.489 ----- -0.345 -2.576 -1.531 -0.045 RESID 6 (L): -3.474 ----- 0.253 -0.233 -0.929 -0.618 RESID 7 (Q): 0.113 ----- -0.084 0.000 -0.931 -0.916 RESID 8 (G): 2.183 ----- 0.156 -0.169 ----- 0.445 RESID 9 (Q): 1.251 ----- -0.423 -1.207 -0.481 -0.171 RESID 10 (M): -1.717 ----- 0.081 -0.725 -0.683 -0.181 RESID 11 (V): -4.108 ----- 0.182 0.315 -1.817 0.027 RESID 12 (H): -1.879 ----- ----- 1.088 1.170 0.168 RESID 13 (Q): -0.805 ----- -0.359 -0.609 0.531 0.029 RESID 14 (A): -3.092 ----- 0.010 -0.694 -1.610 -0.234 RESID 15 (I): -1.359 ----- -1.671 -0.549 -0.563 -0.245 RESID 16 (S): 0.225 ----- -0.059 -1.580 -0.406 0.183 RESID 17 (P): ----- ----- 1.117 -0.384 -0.593 ----- RESID 18 (R): -0.092 ----- 0.888 -0.293 -0.104 -0.945 RESID 19 (T): 4.412 ----- -0.877 0.429 -0.930 0.358 RESID 20 (L): -2.320 ----- -0.050 -0.426 -1.464 -0.546 RESID 21 (N): -1.189 ----- -0.334 -0.290 -0.179 0.121 RESID 22 (A): -1.213 ----- ----- -0.707 -0.782 -0.332 RESID 23 (W): ----- ----- -2.118 -1.823 ----- ----- RESID 24 (V): -1.050 ----- 0.396 1.345 -0.577 -0.035 RESID 25 (K): -2.157 ----- -0.286 -0.412 -1.309 0.058 RESID 26 (V): ----- ----- -0.509 -1.048 ----- ----- RESID 27 (V): 1.180 ----- 1.184 -0.757 ----- -0.182 RESID 28 (E): 1.249 ----- -0.970 -0.530 -0.397 0.548 RESID 29 (E): -2.019 ----- -0.116 -0.025 -0.405 -0.048 RESID 30 (K): -3.658 ----- 1.028 0.815 1.405 0.025 RESID 31 (A): -0.022 ----- -2.934 -1.818 -1.861 0.379 RESID 32 (F): -3.430 ----- 0.120 1.470 -1.555 -1.209 RESID 33 (S): -3.323 ----- -1.033 -0.543 -0.952 -0.440 RESID 34 (P): ----- ----- 0.115 0.299 -1.032 ----- RESID 35 (E): -1.571 ----- -1.161 -0.645 -0.337 -0.272 RESID 36 (V): -2.087 ----- -1.188 -1.378 -1.033 0.271 RESID 37 (I): -1.109 ----- 0.291 0.863 -1.100 -0.169 RESID 38 (P): ----- ----- 1.142 -0.947 -1.890 ----- RESID 39 (M): -0.246 ----- -1.026 0.419 -0.510 -0.524 RESID 40 (F): -0.027 ----- 1.729 0.034 -1.046 -0.221 RESID 41 (S): -0.598 ----- 0.035 0.794 ----- 0.248 RESID 42 (A): -0.723 ----- 0.228 -0.242 -1.508 0.203 RESID 43 (L): ----- ----- -1.844 -1.330 ----- ----- RESID 44 (S): -3.099 ----- 1.466 -0.969 -0.067 -0.449 RESID 45 (E): 4.424 ----- 1.115 0.340 -1.301 -0.018 RESID 46 (G): 4.686 ----- 0.076 0.547 ----- 0.812 RESID 47 (A): -4.334 ----- 1.202 0.714 -0.048 -0.012 RESID 48 (T): -6.319 ----- 0.090 -0.223 0.132 0.637 RESID 49 (P): ----- ----- -1.593 0.428 -1.847 ----- RESID 50 (Q): -0.975 ----- 1.090 0.705 0.120 0.231 RESID 51 (D): 0.129 ----- -0.867 -0.116 0.136 0.182 RESID 52 (L): 0.638 ----- -0.183 -0.490 -2.416 -0.300 RESID 53 (N): 1.396 ----- 0.520 -0.033 -1.779 0.224 RESID 54 (T): 2.367 ----- 0.249 -0.137 -1.050 0.332 RESID 55 (M): 0.616 ----- 0.353 2.117 0.249 -0.093 RESID 56 (L): 1.367 ----- -0.559 0.388 -1.240 0.499 RESID 57 (N): -1.287 ----- -0.801 -1.148 -0.719 -0.218 RESID 58 (T): -3.892 ----- -0.731 -2.166 -0.277 -0.281 RESID 59 (V): 4.762 ----- -0.669 2.464 -0.381 -0.186 RESID 60 (G): 2.210 ----- -0.743 -2.240 ----- 0.762 RESID 61 (G): 0.561 ----- -1.370 -0.901 ----- -0.055 RESID 62 (H): -3.068 ----- ----- 0.259 -0.048 0.656 RESID 63 (Q): -4.638 ----- 1.096 0.521 -1.469 0.284 RESID 64 (A): 0.231 ----- 1.410 -0.130 -1.230 0.168 RESID 65 (A): 0.313 ----- -0.069 -0.680 -1.147 -0.294 RESID 66 (M): -3.160 ----- 1.285 -1.942 -2.259 -0.161 RESID 67 (Q): 1.376 ----- 0.133 -0.638 -1.674 0.040 RESID 68 (M): -0.415 ----- 1.366 0.873 -0.481 -0.108 RESID 69 (L): 2.117 ----- -0.023 -0.317 -0.909 -0.139 RESID 70 (K): 0.408 ----- -0.416 -0.368 -1.013 -0.047 RESID 71 (E): 1.028 ----- 0.252 -0.550 -1.092 0.175 RESID 72 (T): 1.290 ----- -0.462 -0.181 -0.452 0.079 RESID 73 (I): 0.247 ----- -0.764 -0.182 -0.861 -0.366 RESID 74 (N): -1.151 ----- 1.230 -0.868 -1.346 -0.427 RESID 75 (E): 2.464 ----- 0.501 -0.370 -0.833 -0.003 RESID 76 (E): 1.885 ----- 0.929 -0.668 -2.304 -0.079 RESID 77 (A): 3.008 ----- -0.690 -0.455 -1.335 0.303 RESID 78 (A): -0.651 ----- 2.009 -0.789 -1.481 -0.235 RESID 79 (E): 1.629 ----- 0.335 -0.471 -1.352 0.043 RESID 80 (W): 0.121 ----- 1.475 0.923 -0.795 -0.242 RESID 81 (D): 0.648 ----- 0.197 0.127 -1.453 0.001 RESID 82 (R): 2.117 ----- -0.230 0.820 -0.378 0.389 RESID 83 (L): -1.044 ----- 0.219 -1.020 -0.953 -0.290 RESID 84 (H): 1.070 ----- ----- -0.101 -2.169 -0.287 RESID 85 (P): ----- ----- 0.055 0.354 -1.284 ----- RESID 86 (V): 1.659 ----- 0.769 -0.965 -0.399 -0.071 RESID 87 (H): -1.524 ----- ----- -0.263 -1.442 0.022 RESID 88 (A): -1.253 ----- -0.372 -0.790 -1.234 -0.076 RESID 89 (G): 0.608 ----- -1.754 -0.355 ----- -0.248 RESID 90 (P): ----- ----- 0.979 0.102 -1.075 ----- RESID 91 (I): 0.097 ----- -0.314 -0.000 -0.155 0.049 RESID 92 (A): 0.202 ----- -1.890 -0.855 -1.478 -0.088 RESID 93 (P): ----- ----- 1.017 -0.931 -1.240 ----- RESID 94 (G): 8.415 ----- 0.524 0.054 ----- 0.504 RESID 95 (Q): 1.360 ----- -0.002 0.340 -2.425 -0.094 RESID 96 (M): 3.638 ----- 0.547 0.597 0.016 0.170 RESID 97 (R): -0.256 ----- -1.183 -1.429 -2.259 0.130 RESID 98 (E): -2.496 ----- -0.471 -0.543 -0.207 -0.179 RESID 99 (P): ----- ----- 0.400 0.322 ----- ----- RESID 100 (R): 0.591 ----- 0.112 -1.710 -2.291 1.125 RESID 101 (G): 8.354 ----- 0.094 0.370 ----- 2.321 RESID 102 (S): -0.301 ----- 1.047 -0.241 -1.241 0.754 RESID 103 (D): 0.233 ----- 1.619 -0.778 0.216 -0.052 RESID 104 (I): 7.059 ----- -3.818 1.249 -1.706 -0.078 RESID 105 (A): -5.675 ----- -0.334 -1.486 -1.551 -0.649 RESID 106 (G): -4.042 ----- -1.793 -1.060 ----- -0.487 RESID 107 (T): -0.144 ----- 1.131 -0.847 -0.802 0.370 RESID 108 (T): -4.935 ----- -0.844 -0.703 -0.723 -0.489 RESID 109 (S): -3.606 ----- 0.699 -3.517 0.795 -0.832 RESID 110 (T): -1.137 ----- 0.028 -1.288 0.495 0.603 RESID 111 (L): -0.056 ----- -0.880 -0.789 -1.025 0.075 RESID 112 (Q): -1.478 ----- 1.268 -0.500 -1.033 -0.676 RESID 113 (E): 1.899 ----- -1.380 -0.603 -0.709 -0.059 RESID 114 (Q): -1.409 ----- -0.557 0.180 -2.005 -0.293 RESID 115 (I): -1.616 ----- 1.402 0.160 -0.366 -0.098 RESID 116 (G): 3.107 ----- 0.493 -0.060 ----- -0.021 RESID 117 (W): 0.918 ----- 0.634 3.046 -2.648 0.408 RESID 118 (M): -1.475 ----- 0.068 1.462 1.450 0.064 RESID 119 (T): -3.509 ----- -0.826 -1.042 0.117 0.015 RESID 120 (H): -0.016 ----- ----- 0.265 -3.636 -0.546 RESID 121 (N): 0.672 ----- -0.317 -1.794 0.633 -0.036 RESID 123 (P): ----- ----- 1.449 0.518 -0.495 ----- RESID 124 (I): 0.867 ----- 1.455 1.519 -0.693 -0.491 RESID 125 (P): ----- ----- -0.790 0.310 -1.966 ----- RESID 126 (V): -2.321 ----- -0.606 -0.350 -0.612 0.853 RESID 127 (G): -2.400 ----- -1.055 -0.508 ----- -0.959 RESID 128 (E): -0.512 ----- 0.614 -1.309 -1.012 -0.029 RESID 129 (I): 1.183 ----- -1.114 -0.180 -0.504 -0.019 RESID 130 (Y): -2.301 ----- 1.166 -4.040 -1.971 -0.466 RESID 131 (K): -2.712 ----- -1.051 0.282 -1.031 0.125 RESID 132 (R): -1.513 ----- 0.365 0.069 -1.564 -0.301 RESID 133 (W): 3.236 ----- -0.656 -1.066 0.030 0.268 RESID 134 (I): -0.666 ----- -0.088 -0.868 -0.624 0.433 RESID 135 (I): 1.484 ----- 0.460 0.072 -1.114 0.600 RESID 136 (L): 3.021 ----- 1.366 0.304 -1.027 -0.087 RESID 137 (G): 1.176 ----- -0.528 -0.016 ----- 0.119 RESID 138 (L): 0.309 ----- 0.174 -0.182 -0.655 0.971 RESID 139 (N): 0.047 ----- 0.337 0.265 0.924 0.124 RESID 140 (K): -0.897 ----- -0.219 0.164 -0.735 -0.077 RESID 141 (I): 0.146 ----- 0.386 -0.624 -0.547 -0.173 RESID 142 (V): 0.447 ----- 1.640 -0.554 -0.462 0.210 RESID 143 (R): -1.120 ----- -0.253 -0.754 -1.185 -0.529 RESID 144 (M): 1.101 ----- ----- 0.149 -1.700 0.202 RESID 150 (I): ----- ----- -1.836 -9.206 ----- ----- RESID 151 (L): 3.333 ----- 1.436 0.362 -1.263 -0.047 RESID 152 (D): -0.190 ----- ----- 1.232 -4.320 -0.181 RESID 154 (R): ----- ----- 0.117 -0.005 -1.669 ----- RESID 155 (Q): 1.183 ----- 2.336 -0.443 -3.073 -0.032 RESID 156 (G): 4.366 ----- -1.549 1.603 ----- 1.288 RESID 157 (P): ----- ----- -0.072 0.574 ----- ----- RESID 158 (K): 0.602 ----- -0.264 -1.202 -1.327 0.528 RESID 159 (E): 2.654 ----- -0.341 -0.510 0.701 -0.619 RESID 160 (P): ----- ----- 0.461 -0.182 -0.569 ----- RESID 161 (F): 2.657 ----- -0.272 0.113 -1.374 0.219 RESID 162 (R): -2.836 ----- -0.012 -0.255 -0.555 0.396 RESID 163 (D): 0.089 ----- 0.030 -0.355 -1.188 -0.824 RESID 164 (Y): 2.423 ----- -0.858 -2.028 -0.654 -0.165 RESID 165 (V): 1.305 ----- -0.058 -0.645 -0.498 0.275 RESID 166 (D): -0.778 ----- 0.301 -0.060 0.254 -0.299 RESID 167 (R): -0.987 ----- 0.644 0.282 -0.991 -0.108 RESID 168 (F): 3.675 ----- ----- 0.113 ----- 0.359 RESID 193 (N): ----- ----- 1.177 -0.314 -2.317 ----- RESID 194 (A): 2.743 ----- -0.662 -0.507 -1.710 -0.321 RESID 195 (N): 0.644 ----- -2.345 -1.102 -2.965 0.445 RESID 196 (P): ----- ----- 0.798 0.274 -0.607 ----- RESID 197 (D): -1.326 ----- 1.035 0.509 -0.331 -1.644 RESID 198 (C): -2.308 ----- 0.328 1.374 -1.085 0.633 RESID 199 (K): 0.842 ----- -0.174 0.809 -1.060 0.878 RESID 200 (T): 0.616 ----- -0.170 0.602 -0.361 -0.189 RESID 201 (I): 1.566 ----- 0.335 1.228 0.148 -0.408 RESID 202 (L): -1.476 ----- 1.492 -0.814 -0.341 -0.174 RESID 203 (K): 0.668 ----- 1.249 0.347 -1.839 -0.072 RESID 204 (A): -0.497 ----- 1.221 1.165 -1.854 -0.308 RESID 205 (L): -1.579 ----- 0.982 1.776 -1.398 0.164 RESID 206 (G): -2.568 ----- -2.898 -0.465 ----- -0.992 RESID 207 (P): ----- ----- 0.564 -0.792 -1.089 ----- RESID 208 (G): 4.018 ----- 1.072 0.743 ----- 0.497 RESID 209 (A): 0.065 ----- 0.316 -0.413 -0.486 -0.544 RESID 210 (T): -5.030 ----- -0.210 -1.302 1.033 0.404 RESID 211 (L): -2.487 ----- 0.111 -1.036 -1.522 0.021 RESID 212 (E): -1.483 ----- 0.908 0.057 -1.006 -0.376 RESID 213 (E): 2.085 ----- 1.013 -0.292 -0.682 0.244 RESID 214 (M): 1.258 ----- -0.907 0.062 -0.466 -0.007 RESID 215 (M): -2.308 ----- 1.519 0.569 -0.286 0.342 RESID 216 (T): 1.569 ----- -0.402 -0.113 -0.619 0.249 RESID 217 (A): -1.057 ----- 1.039 -0.013 -0.408 -0.187 RESID 218 (C): -5.015 ----- 1.408 1.405 -0.322 -0.334 RESID 219 (Q): 0.731 ----- 0.171 0.437 -1.192 -0.005 RESID 220 (G): -4.302 ----- 0.476 -0.552 ----- -0.194 DATA CS_STAT_INFO N RMS: 2.480 ppm Count: 168 Average Difference: 0.056 +/- 2.486 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.999 ppm Count: 179 Average Difference: -0.055 +/- 1.000 ppm DATA CS_STAT_INFO CA RMS: 1.177 ppm Count: 188 Average Difference: 0.262 +/- 1.150 ppm DATA CS_STAT_INFO CB RMS: 1.306 ppm Count: 164 Average Difference: 0.942 +/- 0.908 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 168 Average Difference: 0.004 +/- 0.466 ppm ############################################################################ For conformer 62: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 117.606 4.191 RESID 2 (I): C 175.076 175.076 175.013 0.063 RESID 2 (I): CA 60.065 60.065 59.696 0.369 RESID 2 (I): CB 36.922 36.922 41.236 -4.314 RESID 2 (I): H 8.833 8.833 8.002 0.831 RESID 3 (V): N 123.386 123.386 119.504 3.882 RESID 3 (V): C 173.600 173.600 173.906 -0.306 RESID 3 (V): CA 58.889 58.889 59.553 -0.664 RESID 3 (V): CB 34.329 34.329 35.395 -1.066 RESID 3 (V): H 8.866 8.866 9.029 -0.163 RESID 4 (Q): N 122.509 122.509 121.228 1.281 RESID 4 (Q): C 176.878 176.878 176.406 0.472 RESID 4 (Q): CA 54.598 54.598 54.278 0.320 RESID 4 (Q): CB 29.830 29.830 29.779 0.051 RESID 4 (Q): H 8.295 8.295 8.526 -0.231 RESID 5 (N): N 124.919 124.919 121.879 3.040 RESID 5 (N): C 177.265 177.265 177.315 -0.050 RESID 5 (N): CA 50.735 50.735 53.446 -2.711 RESID 5 (N): CB 38.044 38.044 39.062 -1.018 RESID 5 (N): H 8.826 8.826 8.903 -0.077 RESID 6 (L): N 119.054 119.054 122.497 -3.443 RESID 6 (L): C 178.117 178.117 177.320 0.797 RESID 6 (L): CA 57.091 57.091 57.294 -0.203 RESID 6 (L): CB 40.486 40.486 41.738 -1.252 RESID 6 (L): H 8.122 8.122 8.718 -0.596 RESID 7 (Q): N 116.418 116.418 117.272 -0.854 RESID 7 (Q): C 176.219 176.219 176.433 -0.214 RESID 7 (Q): CA 55.744 55.744 55.388 0.356 RESID 7 (Q): CB 27.704 27.704 28.136 -0.432 RESID 7 (Q): H 7.508 7.508 8.064 -0.556 RESID 8 (G): N 108.195 108.195 105.996 2.199 RESID 8 (G): C 174.173 174.173 174.040 0.133 RESID 8 (G): CA 44.989 44.989 45.127 -0.138 RESID 8 (G): H 8.030 8.030 7.584 0.446 RESID 9 (Q): N 120.479 120.479 119.334 1.145 RESID 9 (Q): C 175.131 175.131 175.565 -0.434 RESID 9 (Q): CA 53.889 53.889 55.184 -1.295 RESID 9 (Q): CB 28.735 28.735 29.270 -0.535 RESID 9 (Q): H 7.856 7.856 8.043 -0.187 RESID 10 (M): N 121.290 121.290 122.618 -1.328 RESID 10 (M): C 175.928 175.928 176.198 -0.270 RESID 10 (M): CA 53.759 53.759 55.083 -1.324 RESID 10 (M): CB 30.347 30.347 31.372 -1.025 RESID 10 (M): H 8.403 8.403 8.610 -0.207 RESID 11 (V): N 120.364 120.364 120.123 0.241 RESID 11 (V): C 174.208 174.208 174.287 -0.079 RESID 11 (V): CA 59.235 59.235 59.649 -0.414 RESID 11 (V): CB 34.606 34.606 35.675 -1.069 RESID 11 (V): H 9.036 9.036 8.761 0.275 RESID 12 (H): N 121.877 121.877 122.744 -0.867 RESID 12 (H): CA 56.827 56.827 55.688 1.139 RESID 12 (H): CB 31.713 31.713 30.805 0.908 RESID 12 (H): H 8.642 8.642 8.653 -0.011 RESID 13 (Q): N 126.102 126.102 126.990 -0.888 RESID 13 (Q): C 173.703 173.703 173.523 0.180 RESID 13 (Q): CA 53.626 53.626 53.843 -0.217 RESID 13 (Q): CB 31.524 31.524 30.503 1.021 RESID 13 (Q): H 7.905 7.905 7.769 0.136 RESID 14 (A): N 125.798 125.798 127.860 -2.062 RESID 14 (A): C 178.115 178.115 177.889 0.226 RESID 14 (A): CA 51.739 51.739 52.199 -0.460 RESID 14 (A): CB 18.009 18.009 19.588 -1.579 RESID 14 (A): H 8.248 8.248 8.147 0.101 RESID 15 (I): N 121.853 121.853 122.345 -0.492 RESID 15 (I): C 174.670 174.670 176.542 -1.872 RESID 15 (I): CA 61.604 61.604 61.833 -0.229 RESID 15 (I): CB 37.613 37.613 38.342 -0.729 RESID 15 (I): H 8.207 8.207 8.506 -0.299 RESID 16 (S): N 123.681 123.681 122.838 0.843 RESID 16 (S): C 174.298 174.298 174.355 -0.057 RESID 16 (S): CA 55.823 55.823 56.945 -1.122 RESID 16 (S): CB 63.057 63.057 63.512 -0.455 RESID 16 (S): H 8.391 8.391 8.346 0.045 RESID 17 (P): C 178.827 178.827 178.219 0.608 RESID 17 (P): CA 65.038 65.038 65.196 -0.158 RESID 17 (P): CB 31.142 31.142 31.779 -0.637 RESID 18 (R): N 116.467 116.467 116.717 -0.250 RESID 18 (R): C 179.351 179.351 178.774 0.577 RESID 18 (R): CA 58.853 58.853 58.976 -0.123 RESID 18 (R): CB 28.926 28.926 29.597 -0.671 RESID 18 (R): H 7.914 7.914 8.636 -0.722 RESID 19 (T): N 119.838 119.838 118.338 1.500 RESID 19 (T): C 175.796 175.796 176.538 -0.742 RESID 19 (T): CA 65.919 65.919 66.846 -0.927 RESID 19 (T): CB 67.762 67.762 68.747 -0.985 RESID 19 (T): H 7.620 7.620 7.692 -0.072 RESID 20 (L): N 121.383 121.383 123.122 -1.739 RESID 20 (L): C 178.591 178.591 178.706 -0.115 RESID 20 (L): CA 57.802 57.802 58.296 -0.494 RESID 20 (L): CB 40.426 40.426 41.849 -1.423 RESID 20 (L): H 7.963 7.963 8.560 -0.597 RESID 21 (N): N 116.284 116.284 117.533 -1.249 RESID 21 (N): C 177.526 177.526 177.635 -0.109 RESID 21 (N): CA 55.679 55.679 55.961 -0.282 RESID 21 (N): CB 37.657 37.657 38.196 -0.539 RESID 21 (N): H 8.518 8.518 8.345 0.173 RESID 22 (A): N 122.464 122.464 123.345 -0.881 RESID 22 (A): CA 54.486 54.486 55.202 -0.716 RESID 22 (A): CB 17.409 17.409 18.147 -0.738 RESID 22 (A): H 7.686 7.686 7.960 -0.274 RESID 23 (W): C 175.906 175.906 178.110 -2.204 RESID 23 (W): CA 58.118 58.118 60.178 -2.060 RESID 24 (V): N 118.364 118.364 119.518 -1.154 RESID 24 (V): C 178.306 178.306 177.687 0.619 RESID 24 (V): CA 66.121 66.121 65.714 0.407 RESID 24 (V): CB 30.675 30.675 31.611 -0.936 RESID 24 (V): H 8.211 8.211 8.212 -0.001 RESID 25 (K): N 118.058 118.058 120.459 -2.401 RESID 25 (K): C 178.704 178.704 178.948 -0.244 RESID 25 (K): CA 58.386 58.386 59.438 -1.052 RESID 25 (K): CB 30.792 30.792 32.451 -1.659 RESID 25 (K): H 7.664 7.664 7.580 0.084 RESID 26 (V): C 177.469 177.469 178.144 -0.675 RESID 26 (V): CA 65.601 65.601 66.628 -1.027 RESID 27 (V): N 120.450 120.450 119.223 1.227 RESID 27 (V): C 179.017 179.017 177.758 1.259 RESID 27 (V): CA 65.332 65.332 66.008 -0.676 RESID 27 (V): H 7.267 7.267 7.416 -0.149 RESID 28 (E): N 120.013 120.013 118.740 1.273 RESID 28 (E): C 178.548 178.548 179.502 -0.954 RESID 28 (E): CA 58.829 58.829 59.355 -0.526 RESID 28 (E): CB 28.996 28.996 29.398 -0.402 RESID 28 (E): H 8.152 8.152 7.583 0.569 RESID 29 (E): N 116.341 116.341 118.353 -2.012 RESID 29 (E): C 178.425 178.425 178.506 -0.081 RESID 29 (E): CA 58.074 58.074 58.089 -0.015 RESID 29 (E): CB 29.963 29.963 30.358 -0.395 RESID 29 (E): H 8.016 8.016 8.048 -0.032 RESID 30 (K): N 115.917 115.917 119.387 -3.470 RESID 30 (K): C 176.723 176.723 175.754 0.969 RESID 30 (K): CA 54.979 54.979 54.193 0.786 RESID 30 (K): CB 31.428 31.428 29.985 1.443 RESID 30 (K): H 8.305 8.305 8.246 0.059 RESID 31 (A): N 123.568 123.568 123.328 0.240 RESID 31 (A): C 174.002 174.002 176.711 -2.709 RESID 31 (A): CA 52.659 52.659 54.443 -1.784 RESID 31 (A): CB 16.561 16.561 18.458 -1.897 RESID 31 (A): H 7.776 7.776 7.269 0.507 RESID 32 (F): N 113.734 113.734 117.156 -3.422 RESID 32 (F): C 174.655 174.655 174.629 0.026 RESID 32 (F): CA 57.609 57.609 55.903 1.706 RESID 32 (F): CB 36.684 36.684 38.093 -1.409 RESID 32 (F): H 7.165 7.165 8.037 -0.872 RESID 33 (S): N 114.771 114.771 118.111 -3.340 RESID 33 (S): C 173.330 173.330 174.626 -1.296 RESID 33 (S): CA 56.575 56.575 56.167 0.408 RESID 33 (S): CB 62.710 62.710 64.078 -1.368 RESID 33 (S): H 7.103 7.103 7.494 -0.391 RESID 34 (P): C 178.587 178.587 178.008 0.579 RESID 34 (P): CA 65.758 65.758 65.203 0.555 RESID 34 (P): CB 30.853 30.853 31.759 -0.906 RESID 35 (E): N 116.146 116.146 118.327 -2.181 RESID 35 (E): C 177.344 177.344 178.464 -1.120 RESID 35 (E): CA 58.325 58.325 58.952 -0.627 RESID 35 (E): CB 28.896 28.896 29.487 -0.591 RESID 35 (E): H 8.524 8.524 7.694 0.830 RESID 36 (V): N 117.234 117.234 119.123 -1.889 RESID 36 (V): C 176.812 176.812 177.982 -1.170 RESID 36 (V): CA 64.662 64.662 66.251 -1.589 RESID 36 (V): CB 30.815 30.815 31.385 -0.570 RESID 36 (V): H 8.182 8.182 7.940 0.242 RESID 37 (I): N 119.576 119.576 120.508 -0.932 RESID 37 (I): C 175.364 175.364 174.955 0.409 RESID 37 (I): CA 67.294 67.294 67.270 0.024 RESID 37 (I): CB 34.073 34.073 35.465 -1.391 RESID 37 (I): H 7.438 7.438 7.527 -0.089 RESID 38 (P): C 180.208 180.208 179.053 1.155 RESID 38 (P): CA 64.949 64.949 65.953 -1.004 RESID 38 (P): CB 29.647 29.647 31.587 -1.940 RESID 39 (M): N 116.366 116.366 116.594 -0.228 RESID 39 (M): C 177.328 177.328 178.337 -1.009 RESID 39 (M): CA 57.774 57.774 57.403 0.371 RESID 39 (M): CB 31.107 31.107 31.618 -0.511 RESID 39 (M): H 7.018 7.018 7.528 -0.510 RESID 40 (F): N 120.980 120.980 121.003 -0.023 RESID 40 (F): C 178.739 178.739 177.091 1.648 RESID 40 (F): CA 61.458 61.458 61.643 -0.185 RESID 40 (F): CB 37.615 37.615 38.771 -1.156 RESID 40 (F): H 8.748 8.748 8.954 -0.206 RESID 41 (S): N 114.837 114.837 115.417 -0.580 RESID 41 (S): C 175.784 175.784 176.661 -0.877 RESID 41 (S): CA 61.979 61.979 61.385 0.594 RESID 41 (S): H 8.327 8.327 8.066 0.261 RESID 42 (A): N 122.409 122.409 124.964 -2.555 RESID 42 (A): C 180.423 180.423 179.924 0.499 RESID 42 (A): CA 54.191 54.191 54.553 -0.362 RESID 42 (A): CB 17.418 17.418 18.589 -1.171 RESID 42 (A): H 7.703 7.703 7.577 0.126 RESID 43 (L): C 176.663 176.663 178.534 -1.871 RESID 43 (L): CA 55.701 55.701 56.949 -1.248 RESID 44 (S): N 109.630 109.630 112.736 -3.106 RESID 44 (S): C 174.789 174.789 173.767 1.022 RESID 44 (S): CA 57.060 57.060 57.925 -0.865 RESID 44 (S): CB 62.801 62.801 62.672 0.129 RESID 44 (S): H 7.083 7.083 7.551 -0.468 RESID 45 (E): N 125.573 125.573 121.989 3.584 RESID 45 (E): C 178.209 178.209 177.464 0.745 RESID 45 (E): CA 57.828 57.828 57.503 0.325 RESID 45 (E): CB 28.286 28.286 29.187 -0.901 RESID 45 (E): H 7.005 7.005 7.214 -0.209 RESID 46 (G): N 115.883 115.883 110.893 4.990 RESID 46 (G): C 174.335 174.335 173.932 0.403 RESID 46 (G): CA 45.438 45.438 45.187 0.251 RESID 46 (G): H 9.218 9.218 8.610 0.608 RESID 47 (A): N 120.289 120.289 124.892 -4.603 RESID 47 (A): C 178.457 178.457 177.263 1.194 RESID 47 (A): CA 52.699 52.699 52.042 0.657 RESID 47 (A): CB 19.300 19.300 19.444 -0.144 RESID 47 (A): H 7.425 7.425 7.507 -0.082 RESID 48 (T): N 109.456 109.456 116.112 -6.656 RESID 48 (T): C 174.625 174.625 174.711 -0.086 RESID 48 (T): CA 59.497 59.497 60.169 -0.672 RESID 48 (T): CB 68.913 68.913 68.355 0.558 RESID 48 (T): H 8.714 8.714 8.048 0.666 RESID 49 (P): C 176.943 176.943 178.442 -1.499 RESID 49 (P): CA 66.751 66.751 66.309 0.442 RESID 49 (P): CB 29.736 29.736 31.661 -1.925 RESID 50 (Q): N 116.430 116.430 117.443 -1.013 RESID 50 (Q): C 178.919 178.919 177.796 1.123 RESID 50 (Q): CA 59.693 59.693 58.989 0.704 RESID 50 (Q): CB 28.084 28.084 27.967 0.117 RESID 50 (Q): H 8.343 8.343 8.393 -0.050 RESID 51 (D): N 120.777 120.777 120.631 0.146 RESID 51 (D): C 178.224 178.224 179.082 -0.858 RESID 51 (D): CA 57.243 57.243 57.317 -0.074 RESID 51 (D): CB 40.659 40.659 40.458 0.201 RESID 51 (D): H 7.911 7.911 7.670 0.241 RESID 52 (L): N 120.348 120.348 119.758 0.590 RESID 52 (L): C 178.982 178.982 178.840 0.142 RESID 52 (L): CA 57.719 57.719 58.119 -0.400 RESID 52 (L): CB 39.370 39.370 41.704 -2.334 RESID 52 (L): H 8.047 8.047 8.320 -0.273 RESID 53 (N): N 118.184 118.184 117.098 1.086 RESID 53 (N): C 178.149 178.149 177.483 0.666 RESID 53 (N): CA 56.040 56.040 56.534 -0.494 RESID 53 (N): CB 36.716 36.716 38.906 -2.190 RESID 53 (N): H 8.598 8.598 8.326 0.272 RESID 54 (T): N 120.221 120.221 118.119 2.102 RESID 54 (T): C 177.093 177.093 176.822 0.271 RESID 54 (T): CA 66.747 66.747 66.903 -0.156 RESID 54 (T): CB 67.605 67.605 68.599 -0.994 RESID 54 (T): H 8.376 8.376 8.053 0.323 RESID 55 (M): N 120.351 120.351 120.438 -0.087 RESID 55 (M): C 179.471 179.471 179.232 0.239 RESID 55 (M): CA 59.922 59.922 58.116 1.806 RESID 55 (M): CB 32.091 32.091 31.738 0.353 RESID 55 (M): H 7.899 7.899 8.076 -0.177 RESID 56 (L): N 121.056 121.056 119.691 1.365 RESID 56 (L): C 178.977 178.977 179.567 -0.590 RESID 56 (L): CA 57.792 57.792 57.576 0.216 RESID 56 (L): CB 40.223 40.223 41.405 -1.182 RESID 56 (L): H 8.531 8.531 8.005 0.526 RESID 57 (N): N 116.462 116.462 118.532 -2.070 RESID 57 (N): C 177.102 177.102 177.987 -0.885 RESID 57 (N): CA 54.773 54.773 56.525 -1.752 RESID 57 (N): CB 37.592 37.592 38.721 -1.129 RESID 57 (N): H 8.376 8.376 8.611 -0.235 RESID 58 (T): N 111.759 111.759 115.623 -3.864 RESID 58 (T): C 174.958 174.958 175.702 -0.744 RESID 58 (T): CA 63.640 63.640 65.882 -2.241 RESID 58 (T): CB 69.069 69.069 69.265 -0.196 RESID 58 (T): H 7.485 7.485 7.863 -0.378 RESID 59 (V): N 120.111 120.111 115.449 4.662 RESID 59 (V): C 175.994 175.994 176.625 -0.631 RESID 59 (V): CA 62.564 62.564 60.558 2.006 RESID 59 (V): CB 30.523 30.523 31.260 -0.737 RESID 59 (V): H 7.304 7.304 7.553 -0.249 RESID 60 (G): N 113.268 113.268 111.111 2.157 RESID 60 (G): C 174.472 174.472 175.264 -0.792 RESID 60 (G): CA 44.892 44.892 47.326 -2.434 RESID 60 (G): H 8.192 8.192 7.527 0.665 RESID 61 (G): N 108.982 108.982 108.570 0.412 RESID 61 (G): C 173.931 173.931 175.395 -1.464 RESID 61 (G): CA 44.891 44.891 45.963 -1.072 RESID 61 (G): H 8.208 8.208 8.394 -0.186 RESID 62 (H): N 119.366 119.366 122.916 -3.550 RESID 62 (H): CA 55.375 55.375 55.783 -0.408 RESID 62 (H): CB 28.338 28.338 27.778 0.560 RESID 62 (H): H 8.250 8.250 7.737 0.513 RESID 63 (Q): N 120.109 120.109 124.905 -4.796 RESID 63 (Q): C 178.616 178.616 176.997 1.619 RESID 63 (Q): CA 60.120 60.120 59.366 0.754 RESID 63 (Q): CB 27.520 27.520 28.775 -1.255 RESID 63 (Q): H 8.314 8.314 8.026 0.288 RESID 64 (A): N 122.074 122.074 123.188 -1.114 RESID 64 (A): C 180.645 180.645 179.423 1.222 RESID 64 (A): CA 54.781 54.781 54.786 -0.005 RESID 64 (A): CB 16.830 16.830 17.943 -1.113 RESID 64 (A): H 8.641 8.641 8.504 0.137 RESID 65 (A): N 122.037 122.037 121.669 0.368 RESID 65 (A): C 179.165 179.165 179.234 -0.069 RESID 65 (A): CA 54.300 54.300 55.048 -0.748 RESID 65 (A): CB 17.403 17.403 18.576 -1.173 RESID 65 (A): H 7.947 7.947 8.288 -0.341 RESID 66 (M): N 115.905 115.905 118.467 -2.562 RESID 66 (M): C 179.427 179.427 178.390 1.037 RESID 66 (M): CA 56.210 56.210 58.198 -1.988 RESID 66 (M): CB 29.680 29.680 31.946 -2.266 RESID 66 (M): H 8.328 8.328 8.494 -0.166 RESID 67 (Q): N 120.620 120.620 118.624 1.996 RESID 67 (Q): C 178.381 178.381 178.637 -0.256 RESID 67 (Q): CA 58.494 58.494 58.853 -0.359 RESID 67 (Q): CB 26.902 26.902 28.207 -1.305 RESID 67 (Q): H 8.177 8.177 8.221 -0.044 RESID 68 (M): N 119.708 119.708 119.574 0.134 RESID 68 (M): C 179.669 179.669 178.776 0.893 RESID 68 (M): CA 58.422 58.422 57.824 0.598 RESID 68 (M): CB 31.717 31.717 31.861 -0.144 RESID 68 (M): H 7.565 7.565 7.775 -0.210 RESID 69 (L): N 123.233 123.233 120.185 3.048 RESID 69 (L): C 178.454 178.454 178.914 -0.460 RESID 69 (L): CA 58.509 58.509 58.097 0.412 RESID 69 (L): CB 40.712 40.712 41.104 -0.392 RESID 69 (L): H 8.292 8.292 8.476 -0.184 RESID 70 (K): N 119.545 119.545 120.173 -0.628 RESID 70 (K): C 178.891 178.891 178.650 0.241 RESID 70 (K): CA 59.369 59.369 60.399 -1.030 RESID 70 (K): CB 30.800 30.800 32.280 -1.480 RESID 70 (K): H 8.309 8.309 8.368 -0.059 RESID 71 (E): N 119.052 119.052 118.210 0.842 RESID 71 (E): C 179.463 179.463 179.102 0.361 RESID 71 (E): CA 59.085 59.085 59.120 -0.035 RESID 71 (E): CB 28.395 28.395 29.197 -0.802 RESID 71 (E): H 8.167 8.167 7.954 0.213 RESID 72 (T): N 117.959 117.959 118.063 -0.104 RESID 72 (T): C 175.916 175.916 176.449 -0.533 RESID 72 (T): CA 66.929 66.929 67.320 -0.391 RESID 72 (T): CB 68.245 68.245 68.875 -0.630 RESID 72 (T): H 7.798 7.798 7.687 0.111 RESID 73 (I): N 122.304 122.304 121.852 0.452 RESID 73 (I): C 176.862 176.862 177.554 -0.692 RESID 73 (I): CA 65.578 65.578 65.597 -0.019 RESID 73 (I): CB 37.005 37.005 37.937 -0.932 RESID 73 (I): H 8.264 8.264 8.515 -0.251 RESID 74 (N): N 116.969 116.969 117.676 -0.707 RESID 74 (N): C 178.642 178.642 177.302 1.340 RESID 74 (N): CA 55.608 55.608 56.526 -0.918 RESID 74 (N): CB 36.993 36.993 38.368 -1.375 RESID 74 (N): H 8.168 8.168 8.520 -0.352 RESID 75 (E): N 122.119 122.119 120.315 1.804 RESID 75 (E): C 179.549 179.549 178.726 0.823 RESID 75 (E): CA 58.922 58.922 59.542 -0.620 RESID 75 (E): CB 28.408 28.408 29.599 -1.191 RESID 75 (E): H 7.917 7.917 7.896 0.021 RESID 76 (E): N 120.864 120.864 119.274 1.590 RESID 76 (E): C 179.419 179.419 178.532 0.887 RESID 76 (E): CA 57.666 57.666 58.307 -0.641 RESID 76 (E): CB 26.090 26.090 28.214 -2.124 RESID 76 (E): H 8.093 8.093 8.075 0.018 RESID 77 (A): N 124.313 124.313 121.283 3.030 RESID 77 (A): C 178.886 178.886 179.549 -0.663 RESID 77 (A): CA 54.409 54.409 54.863 -0.454 RESID 77 (A): CB 16.646 16.646 17.936 -1.290 RESID 77 (A): H 8.252 8.252 7.884 0.368 RESID 78 (A): N 119.677 119.677 120.721 -1.044 RESID 78 (A): C 181.363 181.363 179.670 1.693 RESID 78 (A): CA 54.216 54.216 54.806 -0.590 RESID 78 (A): CB 16.780 16.780 18.355 -1.575 RESID 78 (A): H 7.448 7.448 7.662 -0.214 RESID 79 (E): N 121.439 121.439 118.985 2.454 RESID 79 (E): C 178.435 178.435 178.508 -0.073 RESID 79 (E): CA 58.108 58.108 58.940 -0.831 RESID 79 (E): CB 28.086 28.086 29.606 -1.520 RESID 79 (E): H 7.703 7.703 7.627 0.076 RESID 80 (W): N 121.542 121.542 122.463 -0.921 RESID 80 (W): C 179.638 179.638 177.921 1.717 RESID 80 (W): CA 61.332 61.332 60.415 0.917 RESID 80 (W): CB 28.839 28.839 29.782 -0.943 RESID 80 (W): H 8.403 8.403 8.725 -0.322 RESID 81 (D): N 120.032 120.032 119.636 0.396 RESID 81 (D): C 178.560 178.560 178.142 0.418 RESID 81 (D): CA 57.136 57.136 56.879 0.257 RESID 81 (D): CB 38.998 38.998 40.518 -1.520 RESID 81 (D): H 8.160 8.160 8.139 0.021 RESID 82 (R): N 121.010 121.010 118.773 2.237 RESID 82 (R): C 178.218 178.218 178.317 -0.099 RESID 82 (R): CA 58.773 58.773 58.622 0.151 RESID 82 (R): CB 29.634 29.634 30.360 -0.726 RESID 82 (R): H 7.773 7.773 7.328 0.445 RESID 83 (L): N 117.073 117.073 119.183 -2.110 RESID 83 (L): C 176.303 176.303 176.624 -0.321 RESID 83 (L): CA 54.728 54.728 56.424 -1.696 RESID 83 (L): CB 41.595 41.595 42.774 -1.179 RESID 83 (L): H 7.524 7.524 7.764 -0.240 RESID 84 (H): N 117.332 117.332 115.940 1.392 RESID 84 (H): CA 52.667 52.667 52.746 -0.079 RESID 84 (H): CB 26.492 26.492 28.824 -2.332 RESID 84 (H): H 7.605 7.605 7.890 -0.285 RESID 85 (P): C 177.121 177.121 177.174 -0.053 RESID 85 (P): CA 62.693 62.693 62.446 0.247 RESID 85 (P): CB 30.970 30.970 32.363 -1.393 RESID 86 (V): N 121.026 121.026 119.618 1.408 RESID 86 (V): C 176.285 176.285 175.341 0.944 RESID 86 (V): CA 61.702 61.702 62.461 -0.759 RESID 86 (V): CB 31.980 31.980 32.092 -0.112 RESID 86 (V): H 8.128 8.128 8.341 -0.213 RESID 87 (H): N 125.331 125.331 125.893 -0.562 RESID 87 (H): CA 55.413 55.413 55.628 -0.215 RESID 87 (H): CB 29.192 29.192 31.463 -2.271 RESID 87 (H): H 8.764 8.764 8.681 0.083 RESID 88 (A): N 127.669 127.669 129.279 -1.610 RESID 88 (A): C 177.486 177.486 178.134 -0.648 RESID 88 (A): CA 51.838 51.838 52.365 -0.527 RESID 88 (A): CB 18.382 18.382 18.629 -0.247 RESID 88 (A): H 8.390 8.390 8.523 -0.133 RESID 89 (G): N 109.329 109.329 107.781 1.548 RESID 89 (G): C 171.236 171.236 172.646 -1.410 RESID 89 (G): CA 43.948 43.948 44.383 -0.435 RESID 89 (G): H 7.941 7.941 7.253 0.688 RESID 90 (P): C 176.958 176.958 175.959 0.999 RESID 90 (P): CA 62.511 62.511 62.437 0.075 RESID 90 (P): CB 31.228 31.228 32.304 -1.076 RESID 91 (I): N 122.182 122.182 121.562 0.620 RESID 91 (I): C 175.783 175.783 176.014 -0.231 RESID 91 (I): CA 59.715 59.715 59.325 0.390 RESID 91 (I): CB 37.690 37.690 37.561 0.129 RESID 91 (I): H 8.241 8.241 8.173 0.068 RESID 92 (A): N 130.752 130.752 130.082 0.670 RESID 92 (A): C 175.049 175.049 176.981 -1.932 RESID 92 (A): CA 50.053 50.053 50.917 -0.864 RESID 92 (A): CB 17.025 17.025 18.563 -1.538 RESID 92 (A): H 8.263 8.263 8.371 -0.108 RESID 93 (P): C 178.175 178.175 177.208 0.967 RESID 93 (P): CA 63.531 63.531 64.627 -1.096 RESID 93 (P): CB 30.598 30.598 31.835 -1.237 RESID 94 (G): N 112.274 112.274 104.301 7.973 RESID 94 (G): C 174.269 174.269 173.709 0.560 RESID 94 (G): CA 44.950 44.950 44.826 0.124 RESID 94 (G): H 8.613 8.613 8.134 0.479 RESID 95 (Q): N 120.049 120.049 118.913 1.136 RESID 95 (Q): C 175.195 175.195 174.911 0.284 RESID 95 (Q): CA 54.181 54.181 54.822 -0.641 RESID 95 (Q): CB 28.964 28.964 31.177 -2.213 RESID 95 (Q): H 7.788 7.788 7.775 0.013 RESID 96 (M): N 121.542 121.542 118.864 2.678 RESID 96 (M): C 176.075 176.075 176.136 -0.061 RESID 96 (M): CA 54.302 54.302 54.427 -0.125 RESID 96 (M): CB 33.487 33.487 34.593 -1.106 RESID 96 (M): H 8.414 8.414 8.293 0.121 RESID 97 (R): N 123.895 123.895 125.098 -1.203 RESID 97 (R): C 174.886 174.886 176.220 -1.334 RESID 97 (R): CA 54.851 54.851 56.219 -1.368 RESID 97 (R): CB 29.102 29.102 31.396 -2.294 RESID 97 (R): H 8.668 8.668 8.547 0.121 RESID 98 (E): N 123.454 123.454 125.791 -2.337 RESID 98 (E): C 174.698 174.698 175.102 -0.404 RESID 98 (E): CA 53.934 53.934 54.145 -0.211 RESID 98 (E): CB 28.870 28.870 29.534 -0.664 RESID 98 (E): H 8.640 8.640 8.799 -0.159 RESID 99 (P): C 177.310 177.310 177.052 0.258 RESID 99 (P): CA 62.255 62.255 62.027 0.228 RESID 100 (R): N 122.249 122.249 120.698 1.551 RESID 100 (R): C 178.541 178.541 178.591 -0.050 RESID 100 (R): CA 52.791 52.791 54.825 -2.034 RESID 100 (R): CB 29.651 29.651 31.296 -1.645 RESID 100 (R): H 9.705 9.705 8.554 1.151 RESID 101 (G): N 117.171 117.171 108.374 8.797 RESID 101 (G): C 176.082 176.082 175.877 0.205 RESID 101 (G): CA 47.978 47.978 47.745 0.233 RESID 101 (G): H 11.576 11.576 9.280 2.296 RESID 102 (S): N 115.107 115.107 115.073 0.034 RESID 102 (S): C 176.928 176.928 176.303 0.625 RESID 102 (S): CA 60.505 60.505 60.681 -0.175 RESID 102 (S): CB 61.273 61.273 62.373 -1.100 RESID 102 (S): H 9.200 9.200 8.356 0.844 RESID 103 (D): N 123.327 123.327 123.241 0.086 RESID 103 (D): C 179.792 179.792 177.903 1.889 RESID 103 (D): CA 56.436 56.436 56.986 -0.550 RESID 103 (D): CB 40.660 40.660 40.489 0.171 RESID 103 (D): H 7.313 7.313 7.377 -0.064 RESID 104 (I): N 126.089 126.089 119.009 7.080 RESID 104 (I): C 172.708 172.708 176.520 -3.812 RESID 104 (I): CA 65.268 65.268 64.005 1.263 RESID 104 (I): CB 35.733 35.733 37.430 -1.697 RESID 104 (I): H 7.376 7.376 7.437 -0.061 RESID 105 (A): N 112.574 112.574 118.253 -5.679 RESID 105 (A): C 177.245 177.245 177.575 -0.330 RESID 105 (A): CA 50.158 50.158 51.640 -1.482 RESID 105 (A): CB 17.583 17.583 19.130 -1.547 RESID 105 (A): H 6.905 6.905 7.550 -0.645 RESID 106 (G): N 102.545 102.545 106.748 -4.203 RESID 106 (G): C 173.806 173.806 175.462 -1.656 RESID 106 (G): CA 44.935 44.935 45.840 -0.905 RESID 106 (G): H 6.901 6.901 7.346 -0.445 RESID 107 (T): N 113.545 113.545 115.408 -1.863 RESID 107 (T): C 176.994 176.994 175.831 1.163 RESID 107 (T): CA 63.491 63.491 65.198 -1.707 RESID 107 (T): CB 68.163 68.163 68.887 -0.724 RESID 107 (T): H 8.167 8.167 7.838 0.329 RESID 108 (T): N 106.587 106.587 111.839 -5.252 RESID 108 (T): C 173.286 173.286 174.078 -0.792 RESID 108 (T): CA 60.644 60.644 61.603 -0.959 RESID 108 (T): CB 68.841 68.841 69.863 -1.022 RESID 108 (T): H 7.078 7.078 7.629 -0.551 RESID 109 (S): N 112.545 112.545 117.183 -4.638 RESID 109 (S): C 174.072 174.072 173.511 0.561 RESID 109 (S): CA 53.759 53.759 56.966 -3.207 RESID 109 (S): CB 65.925 65.925 65.108 0.817 RESID 109 (S): H 7.063 7.063 7.720 -0.657 RESID 110 (T): N 113.000 113.000 115.333 -2.333 RESID 110 (T): C 175.876 175.876 176.450 -0.574 RESID 110 (T): CA 59.109 59.109 60.415 -1.306 RESID 110 (T): CB 70.769 70.769 70.613 0.156 RESID 110 (T): H 8.787 8.787 8.116 0.671 RESID 111 (L): N 122.955 122.955 119.405 3.550 RESID 111 (L): C 178.190 178.190 178.312 -0.122 RESID 111 (L): CA 57.509 57.509 57.997 -0.488 RESID 111 (L): CB 39.984 39.984 40.823 -0.839 RESID 111 (L): H 8.744 8.744 8.457 0.287 RESID 112 (Q): N 116.038 116.038 120.338 -4.300 RESID 112 (Q): C 179.694 179.694 177.980 1.714 RESID 112 (Q): CA 59.104 59.104 58.908 0.196 RESID 112 (Q): CB 26.831 26.831 27.648 -0.817 RESID 112 (Q): H 8.087 8.087 8.662 -0.575 RESID 113 (E): N 121.141 121.141 119.363 1.778 RESID 113 (E): C 177.739 177.739 178.788 -1.049 RESID 113 (E): CA 58.363 58.363 59.068 -0.705 RESID 113 (E): CB 28.268 28.268 29.226 -0.958 RESID 113 (E): H 7.597 7.597 7.648 -0.051 RESID 114 (Q): N 118.191 118.191 119.069 -0.878 RESID 114 (Q): C 178.242 178.242 178.726 -0.484 RESID 114 (Q): CA 59.584 59.584 59.310 0.274 RESID 114 (Q): CB 26.944 26.944 28.995 -2.051 RESID 114 (Q): H 7.939 7.939 8.091 -0.152 RESID 115 (I): N 118.450 118.450 119.943 -1.493 RESID 115 (I): C 179.560 179.560 178.171 1.389 RESID 115 (I): CA 65.128 65.128 64.986 0.143 RESID 115 (I): CB 37.374 37.374 37.642 -0.268 RESID 115 (I): H 8.568 8.568 8.635 -0.067 RESID 116 (G): N 111.333 111.333 108.031 3.302 RESID 116 (G): C 176.068 176.068 176.782 -0.714 RESID 116 (G): CA 46.753 46.753 46.890 -0.137 RESID 116 (G): H 8.096 8.096 8.207 -0.111 RESID 117 (W): N 121.898 121.898 123.539 -1.641 RESID 117 (W): C 178.922 178.922 178.314 0.608 RESID 117 (W): CA 61.621 61.621 59.488 2.133 RESID 117 (W): CB 26.857 26.857 29.290 -2.433 RESID 117 (W): H 8.209 8.209 8.021 0.188 RESID 118 (M): N 116.542 116.542 117.686 -1.144 RESID 118 (M): C 177.388 177.388 177.186 0.202 RESID 118 (M): CA 59.236 59.236 58.784 0.452 RESID 118 (M): CB 33.926 33.926 32.961 0.965 RESID 118 (M): H 8.444 8.444 8.309 0.135 RESID 119 (T): N 105.059 105.059 108.337 -3.278 RESID 119 (T): C 173.698 173.698 174.617 -0.919 RESID 119 (T): CA 60.733 60.733 61.552 -0.819 RESID 119 (T): CB 69.513 69.513 69.037 0.477 RESID 119 (T): H 7.846 7.846 7.799 0.047 RESID 120 (H): N 123.771 123.771 123.123 0.648 RESID 120 (H): CA 56.833 56.833 56.504 0.329 RESID 120 (H): CB 28.064 28.064 31.444 -3.380 RESID 120 (H): H 7.164 7.164 7.643 -0.479 RESID 121 (N): N 119.903 119.903 121.273 -1.370 RESID 121 (N): C 172.676 172.676 173.422 -0.746 RESID 121 (N): CA 48.856 48.856 51.723 -2.867 RESID 121 (N): CB 39.097 39.097 38.749 0.347 RESID 121 (N): H 7.343 7.343 7.378 -0.035 RESID 123 (P): C 177.534 177.534 176.355 1.179 RESID 123 (P): CA 63.741 63.741 62.830 0.911 RESID 123 (P): CB 31.775 31.775 32.171 -0.396 RESID 124 (I): N 122.849 122.849 122.103 0.746 RESID 124 (I): C 176.283 176.283 174.788 1.495 RESID 124 (I): CA 58.730 58.730 57.245 1.485 RESID 124 (I): CB 37.233 37.233 38.065 -0.832 RESID 124 (I): H 8.169 8.169 8.642 -0.473 RESID 125 (P): C 176.868 176.868 177.140 -0.272 RESID 125 (P): CA 62.385 62.385 62.122 0.263 RESID 125 (P): CB 27.782 27.782 29.933 -2.151 RESID 126 (V): N 116.294 116.294 118.468 -2.174 RESID 126 (V): C 176.590 176.590 177.145 -0.555 RESID 126 (V): CA 65.363 65.363 65.822 -0.459 RESID 126 (V): CB 29.835 29.835 30.508 -0.673 RESID 126 (V): H 8.970 8.970 8.107 0.864 RESID 127 (G): N 106.447 106.447 108.820 -2.373 RESID 127 (G): C 174.703 174.703 175.531 -0.828 RESID 127 (G): CA 46.749 46.749 47.251 -0.502 RESID 127 (G): H 7.652 7.652 8.432 -0.780 RESID 128 (E): N 121.623 121.623 122.045 -0.422 RESID 128 (E): C 179.564 179.564 178.791 0.773 RESID 128 (E): CA 57.803 57.803 58.971 -1.168 RESID 128 (E): CB 28.431 28.431 29.480 -1.049 RESID 128 (E): H 7.487 7.487 7.579 -0.092 RESID 129 (I): N 121.512 121.512 120.108 1.404 RESID 129 (I): C 176.160 176.160 177.311 -1.151 RESID 129 (I): CA 64.812 64.812 64.972 -0.160 RESID 129 (I): CB 37.048 37.048 37.592 -0.544 RESID 129 (I): H 7.989 7.989 7.941 0.048 RESID 130 (Y): N 117.173 117.173 119.455 -2.282 RESID 130 (Y): C 178.253 178.253 177.082 1.171 RESID 130 (Y): CA 55.781 55.781 59.828 -4.047 RESID 130 (Y): CB 35.821 35.821 37.794 -1.973 RESID 130 (Y): H 7.165 7.165 7.637 -0.472 RESID 131 (K): N 116.783 116.783 119.512 -2.729 RESID 131 (K): C 177.704 177.704 178.629 -0.925 RESID 131 (K): CA 59.987 59.987 59.837 0.150 RESID 131 (K): CB 31.065 31.065 32.258 -1.193 RESID 131 (K): H 7.893 7.893 7.789 0.104 RESID 132 (R): N 118.109 118.109 119.980 -1.871 RESID 132 (R): C 179.163 179.163 178.762 0.401 RESID 132 (R): CA 59.443 59.443 58.972 0.471 RESID 132 (R): CB 28.311 28.311 29.463 -1.152 RESID 132 (R): H 7.444 7.444 7.803 -0.359 RESID 133 (W): N 122.208 122.208 118.642 3.566 RESID 133 (W): C 178.412 178.412 178.899 -0.487 RESID 133 (W): CA 57.982 57.982 58.948 -0.966 RESID 133 (W): CB 28.473 28.473 28.486 -0.013 RESID 133 (W): H 7.848 7.848 7.517 0.331 RESID 134 (I): N 119.377 119.377 120.027 -0.650 RESID 134 (I): C 178.229 178.229 178.279 -0.050 RESID 134 (I): CA 64.967 64.967 65.794 -0.827 RESID 134 (I): CB 36.899 36.899 37.477 -0.578 RESID 134 (I): H 8.366 8.366 7.917 0.449 RESID 135 (I): N 121.583 121.583 120.058 1.525 RESID 135 (I): C 178.458 178.458 178.093 0.365 RESID 135 (I): CA 65.759 65.759 65.417 0.342 RESID 135 (I): CB 36.560 36.560 37.644 -1.084 RESID 135 (I): H 8.721 8.721 8.164 0.557 RESID 136 (L): N 122.910 122.910 120.927 1.983 RESID 136 (L): C 180.667 180.667 179.165 1.502 RESID 136 (L): CA 58.390 58.390 57.772 0.619 RESID 136 (L): CB 40.278 40.278 40.708 -0.430 RESID 136 (L): H 8.195 8.195 8.289 -0.094 RESID 137 (G): N 108.295 108.295 106.917 1.378 RESID 137 (G): C 175.559 175.559 176.368 -0.809 RESID 137 (G): CA 47.061 47.061 47.172 -0.111 RESID 137 (G): H 8.105 8.105 8.028 0.077 RESID 138 (L): N 123.082 123.082 122.565 0.517 RESID 138 (L): C 178.850 178.850 178.665 0.185 RESID 138 (L): CA 57.568 57.568 57.775 -0.207 RESID 138 (L): CB 40.986 40.986 41.610 -0.624 RESID 138 (L): H 9.333 9.333 8.342 0.991 RESID 139 (N): N 117.938 117.938 117.398 0.540 RESID 139 (N): C 177.742 177.742 177.281 0.461 RESID 139 (N): CA 56.583 56.583 56.526 0.056 RESID 139 (N): CB 38.574 38.574 38.355 0.219 RESID 139 (N): H 8.607 8.607 8.343 0.264 RESID 140 (K): N 119.634 119.634 120.411 -0.777 RESID 140 (K): C 178.941 178.941 179.034 -0.093 RESID 140 (K): CA 59.532 59.532 59.391 0.141 RESID 140 (K): CB 31.590 31.590 32.363 -0.773 RESID 140 (K): H 7.489 7.489 7.558 -0.069 RESID 141 (I): N 120.495 120.495 119.802 0.693 RESID 141 (I): C 178.242 178.242 177.780 0.462 RESID 141 (I): CA 64.715 64.715 65.297 -0.582 RESID 141 (I): CB 37.361 37.361 38.169 -0.808 RESID 141 (I): H 7.820 7.820 7.876 -0.056 RESID 142 (V): N 118.963 118.963 118.142 0.821 RESID 142 (V): C 178.837 178.837 177.863 0.974 RESID 142 (V): CA 65.102 65.102 65.851 -0.749 RESID 142 (V): CB 30.802 30.802 31.672 -0.870 RESID 142 (V): H 8.420 8.420 8.215 0.205 RESID 143 (R): N 118.110 118.110 118.805 -0.695 RESID 143 (R): C 177.905 177.905 177.842 0.063 RESID 143 (R): CA 58.020 58.020 58.816 -0.797 RESID 143 (R): CB 29.103 29.103 30.481 -1.378 RESID 143 (R): H 7.513 7.513 7.964 -0.451 RESID 144 (M): N 118.063 118.063 116.272 1.791 RESID 144 (M): CA 57.002 57.002 55.631 1.371 RESID 144 (M): CB 31.937 31.937 32.593 -0.656 RESID 144 (M): H 7.708 7.708 7.658 0.050 RESID 150 (I): C 175.950 175.950 177.256 -1.306 RESID 150 (I): CA 54.937 54.937 63.604 -8.667 RESID 151 (L): N 121.739 121.739 120.670 1.069 RESID 151 (L): C 179.081 179.081 177.577 1.504 RESID 151 (L): CA 57.887 57.887 57.494 0.393 RESID 151 (L): CB 40.276 40.276 42.047 -1.771 RESID 151 (L): H 8.088 8.088 7.757 0.331 RESID 152 (D): N 116.919 116.919 117.213 -0.294 RESID 152 (D): CA 54.733 54.733 53.429 1.304 RESID 152 (D): CB 37.577 37.577 41.401 -3.824 RESID 152 (D): H 8.280 8.280 8.334 -0.054 RESID 154 (R): C 175.767 175.767 175.025 0.742 RESID 154 (R): CA 53.765 53.765 53.703 0.062 RESID 154 (R): CB 31.828 31.828 32.477 -0.649 RESID 155 (Q): N 127.597 127.597 124.170 3.427 RESID 155 (Q): C 177.138 177.138 175.522 1.616 RESID 155 (Q): CA 55.402 55.402 55.745 -0.343 RESID 155 (Q): CB 26.369 26.369 29.203 -2.834 RESID 155 (Q): H 7.702 7.702 7.608 0.094 RESID 156 (G): N 116.971 116.971 112.700 4.271 RESID 156 (G): C 173.487 173.487 175.023 -1.536 RESID 156 (G): CA 44.620 44.620 43.031 1.589 RESID 156 (G): H 9.766 9.766 8.472 1.294 RESID 157 (P): C 177.024 177.024 177.116 -0.092 RESID 157 (P): CA 65.236 65.236 64.647 0.589 RESID 158 (K): N 115.398 115.398 114.359 1.039 RESID 158 (K): C 175.647 175.647 175.881 -0.234 RESID 158 (K): CA 53.552 53.552 55.154 -1.602 RESID 158 (K): CB 31.288 31.288 33.008 -1.720 RESID 158 (K): H 8.449 8.449 7.956 0.493 RESID 159 (E): N 126.015 126.015 122.955 3.060 RESID 159 (E): C 174.613 174.613 174.844 -0.231 RESID 159 (E): CA 53.094 53.094 53.867 -0.773 RESID 159 (E): CB 30.960 30.960 29.918 1.042 RESID 159 (E): H 6.965 6.965 7.540 -0.575 RESID 160 (P): C 177.549 177.549 177.247 0.302 RESID 160 (P): CA 62.981 62.981 63.272 -0.291 RESID 160 (P): CB 31.569 31.569 32.191 -0.622 RESID 161 (F): N 128.330 128.330 125.095 3.235 RESID 161 (F): C 176.802 176.802 176.881 -0.079 RESID 161 (F): CA 62.509 62.509 62.291 0.218 RESID 161 (F): CB 38.425 38.425 39.761 -1.335 RESID 161 (F): H 9.365 9.365 9.155 0.210 RESID 162 (R): N 115.935 115.935 117.824 -1.889 RESID 162 (R): C 177.306 177.306 177.719 -0.413 RESID 162 (R): CA 59.309 59.309 59.192 0.117 RESID 162 (R): CB 28.973 28.973 29.015 -0.042 RESID 162 (R): H 8.955 8.955 8.499 0.456 RESID 163 (D): N 119.341 119.341 120.868 -1.527 RESID 163 (D): C 178.200 178.200 178.055 0.145 RESID 163 (D): CA 56.673 56.673 56.893 -0.220 RESID 163 (D): CB 39.404 39.404 40.445 -1.041 RESID 163 (D): H 6.915 6.915 7.768 -0.853 RESID 164 (Y): N 124.517 124.517 122.031 2.486 RESID 164 (Y): C 176.010 176.010 176.939 -0.929 RESID 164 (Y): CA 59.022 59.022 61.118 -2.096 RESID 164 (Y): CB 37.334 37.334 38.249 -0.915 RESID 164 (Y): H 7.449 7.449 7.621 -0.172 RESID 165 (V): N 120.308 120.308 118.668 1.640 RESID 165 (V): C 177.809 177.809 178.093 -0.284 RESID 165 (V): CA 66.119 66.119 66.964 -0.845 RESID 165 (V): CB 30.516 30.516 30.445 0.072 RESID 165 (V): H 8.233 8.233 7.970 0.263 RESID 166 (D): N 118.556 118.556 119.832 -1.276 RESID 166 (D): C 178.967 178.967 178.692 0.275 RESID 166 (D): CA 57.397 57.397 57.508 -0.111 RESID 166 (D): CB 40.402 40.402 40.666 -0.264 RESID 166 (D): H 7.477 7.477 7.826 -0.349 RESID 167 (R): N 119.305 119.305 119.424 -0.119 RESID 167 (R): C 179.130 179.130 178.700 0.430 RESID 167 (R): CA 59.632 59.632 58.858 0.774 RESID 167 (R): CB 29.301 29.301 29.763 -0.462 RESID 167 (R): H 7.763 7.763 7.942 -0.179 RESID 168 (F): N 124.615 124.615 121.871 2.744 RESID 168 (F): CA 61.879 61.879 61.572 0.307 RESID 168 (F): H 8.964 8.964 8.589 0.375 RESID 193 (N): C 175.073 175.073 173.891 1.182 RESID 193 (N): CA 52.412 52.412 52.815 -0.403 RESID 193 (N): CB 37.527 37.527 39.503 -1.976 RESID 194 (A): N 124.930 124.930 122.527 2.403 RESID 194 (A): C 175.707 175.707 177.023 -1.316 RESID 194 (A): CA 51.299 51.299 52.093 -0.794 RESID 194 (A): CB 17.885 17.885 19.709 -1.823 RESID 194 (A): H 7.170 7.170 7.440 -0.270 RESID 195 (N): N 119.594 119.594 119.442 0.152 RESID 195 (N): C 172.979 172.979 175.227 -2.248 RESID 195 (N): CA 50.967 50.967 52.306 -1.339 RESID 195 (N): CB 34.808 34.808 37.778 -2.970 RESID 195 (N): H 8.983 8.983 8.143 0.840 RESID 196 (P): C 178.957 178.957 178.166 0.791 RESID 196 (P): CA 66.313 66.313 66.120 0.193 RESID 196 (P): CB 31.188 31.188 31.810 -0.622 RESID 197 (D): N 115.874 115.874 116.799 -0.925 RESID 197 (D): C 179.114 179.114 178.338 0.776 RESID 197 (D): CA 56.882 56.882 56.714 0.168 RESID 197 (D): CB 40.320 40.320 40.792 -0.472 RESID 197 (D): H 7.625 7.625 9.364 -1.739 RESID 198 (C): N 116.924 116.924 117.605 -0.681 RESID 198 (C): C 176.465 176.465 176.448 0.017 RESID 198 (C): CA 63.169 63.169 60.834 2.334 RESID 198 (C): CB 27.167 27.167 27.688 -0.521 RESID 198 (C): H 8.464 8.464 7.861 0.603 RESID 199 (K): N 122.133 122.133 122.071 0.062 RESID 199 (K): C 178.115 178.115 178.683 -0.568 RESID 199 (K): CA 60.964 60.964 59.982 0.982 RESID 199 (K): CB 31.361 31.361 31.960 -0.599 RESID 199 (K): H 9.412 9.412 8.474 0.938 RESID 200 (T): N 113.262 113.262 114.819 -1.557 RESID 200 (T): C 176.415 176.415 176.458 -0.043 RESID 200 (T): CA 66.219 66.219 66.487 -0.269 RESID 200 (T): CB 68.297 68.297 68.450 -0.153 RESID 200 (T): H 7.494 7.494 7.656 -0.162 RESID 201 (I): N 122.732 122.732 120.093 2.639 RESID 201 (I): C 178.415 178.415 178.136 0.279 RESID 201 (I): CA 63.967 63.967 62.950 1.018 RESID 201 (I): CB 37.242 37.242 37.151 0.091 RESID 201 (I): H 6.728 6.728 7.162 -0.434 RESID 202 (L): N 119.251 119.251 120.808 -1.557 RESID 202 (L): C 180.658 180.658 179.160 1.498 RESID 202 (L): CA 57.064 57.064 57.964 -0.900 RESID 202 (L): CB 40.987 40.987 41.422 -0.435 RESID 202 (L): H 8.385 8.385 8.488 -0.103 RESID 203 (K): N 119.240 119.240 119.236 0.004 RESID 203 (K): C 178.347 178.347 176.975 1.372 RESID 203 (K): CA 58.297 58.297 57.342 0.955 RESID 203 (K): CB 30.704 30.704 32.216 -1.512 RESID 203 (K): H 8.395 8.395 8.448 -0.053 RESID 204 (A): N 120.584 120.584 120.949 -0.365 RESID 204 (A): C 178.811 178.811 177.591 1.220 RESID 204 (A): CA 52.939 52.939 51.729 1.210 RESID 204 (A): CB 17.462 17.462 19.231 -1.769 RESID 204 (A): H 7.115 7.115 7.408 -0.293 RESID 205 (L): N 118.684 118.684 120.429 -1.745 RESID 205 (L): C 178.468 178.468 177.429 1.039 RESID 205 (L): CA 55.890 55.890 54.343 1.547 RESID 205 (L): CB 41.404 41.404 42.404 -1.000 RESID 205 (L): H 7.352 7.352 7.239 0.113 RESID 206 (G): N 104.984 104.984 107.510 -2.526 RESID 206 (G): C 171.732 171.732 174.598 -2.866 RESID 206 (G): CA 43.912 43.912 44.353 -0.441 RESID 206 (G): H 7.381 7.381 8.363 -0.982 RESID 207 (P): C 178.227 178.227 177.670 0.557 RESID 207 (P): CA 63.017 63.017 63.803 -0.786 RESID 207 (P): CB 30.945 30.945 32.031 -1.086 RESID 208 (G): N 110.320 110.320 106.600 3.720 RESID 208 (G): C 174.622 174.622 173.558 1.064 RESID 208 (G): CA 44.911 44.911 44.461 0.450 RESID 208 (G): H 8.686 8.686 8.297 0.389 RESID 209 (A): N 123.707 123.707 124.894 -1.187 RESID 209 (A): C 177.737 177.737 177.478 0.259 RESID 209 (A): CA 52.003 52.003 52.566 -0.563 RESID 209 (A): CB 18.744 18.744 19.236 -0.492 RESID 209 (A): H 7.150 7.150 7.862 -0.712 RESID 210 (T): N 113.619 113.619 114.827 -1.208 RESID 210 (T): C 175.876 175.876 176.090 -0.214 RESID 210 (T): CA 60.024 60.024 60.777 -0.753 RESID 210 (T): CB 70.901 70.901 70.148 0.753 RESID 210 (T): H 8.527 8.527 7.844 0.683 RESID 211 (L): N 122.955 122.955 124.183 -1.228 RESID 211 (L): C 179.156 179.156 179.186 -0.030 RESID 211 (L): CA 57.708 57.708 58.886 -1.178 RESID 211 (L): CB 40.105 40.105 41.412 -1.307 RESID 211 (L): H 8.744 8.744 8.728 0.016 RESID 212 (E): N 117.895 117.895 118.942 -1.047 RESID 212 (E): C 179.562 179.562 178.982 0.580 RESID 212 (E): CA 59.890 59.890 59.869 0.021 RESID 212 (E): CB 28.175 28.175 29.192 -1.017 RESID 212 (E): H 8.475 8.475 8.760 -0.285 RESID 213 (E): N 120.952 120.952 119.374 1.578 RESID 213 (E): C 180.145 180.145 179.070 1.075 RESID 213 (E): CA 58.972 58.972 58.847 0.125 RESID 213 (E): CB 28.702 28.702 29.119 -0.416 RESID 213 (E): H 7.697 7.697 7.571 0.126 RESID 214 (M): N 120.336 120.336 119.648 0.688 RESID 214 (M): C 177.479 177.479 178.353 -0.874 RESID 214 (M): CA 59.799 59.799 59.903 -0.104 RESID 214 (M): CB 32.189 32.189 32.550 -0.361 RESID 214 (M): H 8.425 8.425 8.417 0.008 RESID 215 (M): N 117.288 117.288 119.076 -1.788 RESID 215 (M): C 179.727 179.727 178.422 1.305 RESID 215 (M): CA 58.940 58.940 58.670 0.269 RESID 215 (M): CB 31.779 31.779 32.115 -0.336 RESID 215 (M): H 8.724 8.724 8.455 0.269 RESID 216 (T): N 117.071 117.071 115.226 1.845 RESID 216 (T): C 176.723 176.723 177.236 -0.513 RESID 216 (T): CA 66.075 66.075 66.680 -0.605 RESID 216 (T): CB 68.086 68.086 68.657 -0.571 RESID 216 (T): H 8.249 8.249 7.997 0.252 RESID 217 (A): N 123.326 123.326 124.617 -1.291 RESID 217 (A): C 179.598 179.598 178.571 1.027 RESID 217 (A): CA 54.428 54.428 54.436 -0.008 RESID 217 (A): CB 18.026 18.026 18.532 -0.506 RESID 217 (A): H 7.888 7.888 8.174 -0.286 RESID 218 (C): N 111.345 111.345 116.501 -5.156 RESID 218 (C): C 175.569 175.569 173.937 1.632 RESID 218 (C): CA 59.945 59.945 58.404 1.541 RESID 218 (C): CB 27.627 27.627 28.424 -0.797 RESID 218 (C): H 7.323 7.323 7.658 -0.335 RESID 219 (Q): N 122.489 122.489 121.376 1.113 RESID 219 (Q): C 176.515 176.515 176.283 0.232 RESID 219 (Q): CA 57.867 57.867 57.278 0.589 RESID 219 (Q): CB 27.685 27.685 28.940 -1.255 RESID 219 (Q): H 7.449 7.449 7.384 0.065 RESID 220 (G): N 109.961 109.961 114.109 -4.148 RESID 220 (G): C 174.537 174.537 174.075 0.462 RESID 220 (G): CA 44.908 44.908 45.458 -0.550 RESID 220 (G): H 8.537 8.537 8.712 -0.175 N HA C CA CB H RESID 3 (V): 3.882 ----- -0.306 -0.664 -1.066 -0.163 RESID 4 (Q): 1.281 ----- 0.472 0.320 0.051 -0.231 RESID 5 (N): 3.040 ----- -0.050 -2.711 -1.018 -0.077 RESID 6 (L): -3.443 ----- 0.797 -0.203 -1.252 -0.596 RESID 7 (Q): -0.854 ----- -0.214 0.356 -0.432 -0.556 RESID 8 (G): 2.199 ----- 0.133 -0.138 ----- 0.446 RESID 9 (Q): 1.145 ----- -0.434 -1.295 -0.535 -0.187 RESID 10 (M): -1.328 ----- -0.270 -1.324 -1.025 -0.207 RESID 11 (V): 0.241 ----- -0.079 -0.414 -1.069 0.275 RESID 12 (H): -0.867 ----- ----- 1.139 0.908 -0.011 RESID 13 (Q): -0.888 ----- 0.180 -0.217 1.021 0.136 RESID 14 (A): -2.062 ----- 0.226 -0.460 -1.579 0.101 RESID 15 (I): -0.492 ----- -1.872 -0.229 -0.729 -0.299 RESID 16 (S): 0.843 ----- -0.057 -1.122 -0.455 0.045 RESID 17 (P): ----- ----- 0.608 -0.158 -0.637 ----- RESID 18 (R): -0.250 ----- 0.577 -0.123 -0.671 -0.722 RESID 19 (T): 1.500 ----- -0.742 -0.927 -0.985 -0.072 RESID 20 (L): -1.739 ----- -0.115 -0.494 -1.423 -0.597 RESID 21 (N): -1.249 ----- -0.109 -0.282 -0.539 0.173 RESID 22 (A): -0.881 ----- ----- -0.716 -0.738 -0.274 RESID 23 (W): ----- ----- -2.204 -2.060 ----- ----- RESID 24 (V): -1.154 ----- 0.619 0.407 -0.936 -0.001 RESID 25 (K): -2.401 ----- -0.244 -1.052 -1.659 0.084 RESID 26 (V): ----- ----- -0.675 -1.027 ----- ----- RESID 27 (V): 1.227 ----- 1.259 -0.676 ----- -0.149 RESID 28 (E): 1.273 ----- -0.954 -0.526 -0.402 0.569 RESID 29 (E): -2.012 ----- -0.081 -0.015 -0.395 -0.032 RESID 30 (K): -3.470 ----- 0.969 0.786 1.443 0.059 RESID 31 (A): 0.240 ----- -2.709 -1.784 -1.897 0.507 RESID 32 (F): -3.422 ----- 0.026 1.706 -1.409 -0.872 RESID 33 (S): -3.340 ----- -1.296 0.408 -1.368 -0.391 RESID 34 (P): ----- ----- 0.579 0.555 -0.906 ----- RESID 35 (E): -2.181 ----- -1.120 -0.627 -0.591 0.830 RESID 36 (V): -1.889 ----- -1.170 -1.589 -0.570 0.242 RESID 37 (I): -0.932 ----- 0.409 0.024 -1.391 -0.089 RESID 38 (P): ----- ----- 1.155 -1.004 -1.940 ----- RESID 39 (M): -0.228 ----- -1.009 0.371 -0.511 -0.510 RESID 40 (F): -0.023 ----- 1.648 -0.185 -1.156 -0.206 RESID 41 (S): -0.580 ----- -0.877 0.594 ----- 0.261 RESID 42 (A): -2.555 ----- 0.499 -0.362 -1.171 0.126 RESID 43 (L): ----- ----- -1.871 -1.248 ----- ----- RESID 44 (S): -3.106 ----- 1.022 -0.865 0.129 -0.468 RESID 45 (E): 3.584 ----- 0.745 0.325 -0.901 -0.209 RESID 46 (G): 4.990 ----- 0.403 0.251 ----- 0.608 RESID 47 (A): -4.603 ----- 1.194 0.657 -0.144 -0.082 RESID 48 (T): -6.656 ----- -0.086 -0.672 0.558 0.666 RESID 49 (P): ----- ----- -1.499 0.442 -1.925 ----- RESID 50 (Q): -1.013 ----- 1.123 0.704 0.117 -0.050 RESID 51 (D): 0.146 ----- -0.858 -0.074 0.201 0.241 RESID 52 (L): 0.590 ----- 0.142 -0.400 -2.334 -0.273 RESID 53 (N): 1.086 ----- 0.666 -0.494 -2.190 0.272 RESID 54 (T): 2.102 ----- 0.271 -0.156 -0.994 0.323 RESID 55 (M): -0.087 ----- 0.239 1.806 0.353 -0.177 RESID 56 (L): 1.365 ----- -0.590 0.216 -1.182 0.526 RESID 57 (N): -2.070 ----- -0.885 -1.752 -1.129 -0.235 RESID 58 (T): -3.864 ----- -0.744 -2.241 -0.196 -0.378 RESID 59 (V): 4.662 ----- -0.631 2.006 -0.737 -0.249 RESID 60 (G): 2.157 ----- -0.792 -2.434 ----- 0.665 RESID 61 (G): 0.412 ----- -1.464 -1.072 ----- -0.186 RESID 62 (H): -3.550 ----- ----- -0.408 0.560 0.513 RESID 63 (Q): -4.796 ----- 1.619 0.754 -1.255 0.288 RESID 64 (A): -1.114 ----- 1.222 -0.005 -1.113 0.137 RESID 65 (A): 0.368 ----- -0.069 -0.748 -1.173 -0.341 RESID 66 (M): -2.562 ----- 1.037 -1.988 -2.266 -0.166 RESID 67 (Q): 1.996 ----- -0.256 -0.359 -1.305 -0.044 RESID 68 (M): 0.134 ----- 0.893 0.598 -0.144 -0.210 RESID 69 (L): 3.048 ----- -0.460 0.412 -0.392 -0.184 RESID 70 (K): -0.628 ----- 0.241 -1.030 -1.480 -0.059 RESID 71 (E): 0.842 ----- 0.361 -0.035 -0.802 0.213 RESID 72 (T): -0.104 ----- -0.533 -0.391 -0.630 0.111 RESID 73 (I): 0.452 ----- -0.692 -0.019 -0.932 -0.251 RESID 74 (N): -0.707 ----- 1.340 -0.918 -1.375 -0.352 RESID 75 (E): 1.804 ----- 0.823 -0.620 -1.191 0.021 RESID 76 (E): 1.590 ----- 0.887 -0.641 -2.124 0.018 RESID 77 (A): 3.030 ----- -0.663 -0.454 -1.290 0.368 RESID 78 (A): -1.044 ----- 1.693 -0.590 -1.575 -0.214 RESID 79 (E): 2.454 ----- -0.073 -0.831 -1.520 0.076 RESID 80 (W): -0.921 ----- 1.717 0.917 -0.943 -0.322 RESID 81 (D): 0.396 ----- 0.418 0.257 -1.520 0.021 RESID 82 (R): 2.237 ----- -0.099 0.151 -0.726 0.445 RESID 83 (L): -2.110 ----- -0.321 -1.696 -1.179 -0.240 RESID 84 (H): 1.392 ----- ----- -0.079 -2.332 -0.285 RESID 85 (P): ----- ----- -0.053 0.247 -1.393 ----- RESID 86 (V): 1.408 ----- 0.944 -0.759 -0.112 -0.213 RESID 87 (H): -0.562 ----- ----- -0.215 -2.271 0.083 RESID 88 (A): -1.610 ----- -0.648 -0.527 -0.247 -0.133 RESID 89 (G): 1.548 ----- -1.410 -0.435 ----- 0.688 RESID 90 (P): ----- ----- 0.999 0.075 -1.076 ----- RESID 91 (I): 0.620 ----- -0.231 0.390 0.129 0.068 RESID 92 (A): 0.670 ----- -1.932 -0.864 -1.538 -0.108 RESID 93 (P): ----- ----- 0.967 -1.096 -1.237 ----- RESID 94 (G): 7.973 ----- 0.560 0.124 ----- 0.479 RESID 95 (Q): 1.136 ----- 0.284 -0.641 -2.213 0.013 RESID 96 (M): 2.678 ----- -0.061 -0.125 -1.106 0.121 RESID 97 (R): -1.203 ----- -1.334 -1.368 -2.294 0.121 RESID 98 (E): -2.337 ----- -0.404 -0.211 -0.664 -0.159 RESID 99 (P): ----- ----- 0.258 0.228 ----- ----- RESID 100 (R): 1.551 ----- -0.050 -2.034 -1.645 1.151 RESID 101 (G): 8.797 ----- 0.205 0.233 ----- 2.296 RESID 102 (S): 0.034 ----- 0.625 -0.175 -1.100 0.844 RESID 103 (D): 0.086 ----- 1.889 -0.550 0.171 -0.064 RESID 104 (I): 7.080 ----- -3.812 1.263 -1.697 -0.061 RESID 105 (A): -5.679 ----- -0.330 -1.482 -1.547 -0.645 RESID 106 (G): -4.203 ----- -1.656 -0.905 ----- -0.445 RESID 107 (T): -1.863 ----- 1.163 -1.707 -0.724 0.329 RESID 108 (T): -5.252 ----- -0.792 -0.959 -1.022 -0.551 RESID 109 (S): -4.638 ----- 0.561 -3.207 0.817 -0.657 RESID 110 (T): -2.333 ----- -0.574 -1.306 0.156 0.671 RESID 111 (L): 3.550 ----- -0.122 -0.488 -0.839 0.287 RESID 112 (Q): -4.300 ----- 1.714 0.196 -0.817 -0.575 RESID 113 (E): 1.778 ----- -1.049 -0.705 -0.958 -0.051 RESID 114 (Q): -0.878 ----- -0.484 0.274 -2.051 -0.152 RESID 115 (I): -1.493 ----- 1.389 0.143 -0.268 -0.067 RESID 116 (G): 3.302 ----- -0.714 -0.137 ----- -0.111 RESID 117 (W): -1.641 ----- 0.608 2.133 -2.433 0.188 RESID 118 (M): -1.144 ----- 0.202 0.452 0.965 0.135 RESID 119 (T): -3.278 ----- -0.919 -0.819 0.477 0.047 RESID 120 (H): 0.648 ----- ----- 0.329 -3.380 -0.479 RESID 121 (N): -1.370 ----- -0.746 -2.867 0.347 -0.035 RESID 123 (P): ----- ----- 1.179 0.911 -0.396 ----- RESID 124 (I): 0.746 ----- 1.495 1.485 -0.832 -0.473 RESID 125 (P): ----- ----- -0.272 0.263 -2.151 ----- RESID 126 (V): -2.174 ----- -0.555 -0.459 -0.673 0.864 RESID 127 (G): -2.373 ----- -0.828 -0.502 ----- -0.780 RESID 128 (E): -0.422 ----- 0.773 -1.168 -1.049 -0.092 RESID 129 (I): 1.404 ----- -1.151 -0.160 -0.544 0.048 RESID 130 (Y): -2.282 ----- 1.171 -4.047 -1.973 -0.472 RESID 131 (K): -2.729 ----- -0.925 0.150 -1.193 0.104 RESID 132 (R): -1.871 ----- 0.401 0.471 -1.152 -0.359 RESID 133 (W): 3.566 ----- -0.487 -0.966 -0.013 0.331 RESID 134 (I): -0.650 ----- -0.050 -0.827 -0.578 0.449 RESID 135 (I): 1.525 ----- 0.365 0.342 -1.084 0.557 RESID 136 (L): 1.983 ----- 1.502 0.619 -0.430 -0.094 RESID 137 (G): 1.378 ----- -0.809 -0.111 ----- 0.077 RESID 138 (L): 0.517 ----- 0.185 -0.207 -0.624 0.991 RESID 139 (N): 0.540 ----- 0.461 0.056 0.219 0.264 RESID 140 (K): -0.777 ----- -0.093 0.141 -0.773 -0.069 RESID 141 (I): 0.693 ----- 0.462 -0.582 -0.808 -0.056 RESID 142 (V): 0.821 ----- 0.974 -0.749 -0.870 0.205 RESID 143 (R): -0.695 ----- 0.063 -0.797 -1.378 -0.451 RESID 144 (M): 1.791 ----- ----- 1.371 -0.656 0.050 RESID 150 (I): ----- ----- -1.306 -8.667 ----- ----- RESID 151 (L): 1.069 ----- 1.504 0.393 -1.771 0.331 RESID 152 (D): -0.294 ----- ----- 1.304 -3.824 -0.054 RESID 154 (R): ----- ----- 0.742 0.062 -0.649 ----- RESID 155 (Q): 3.427 ----- 1.616 -0.343 -2.834 0.094 RESID 156 (G): 4.271 ----- -1.536 1.589 ----- 1.294 RESID 157 (P): ----- ----- -0.092 0.589 ----- ----- RESID 158 (K): 1.039 ----- -0.234 -1.602 -1.720 0.493 RESID 159 (E): 3.060 ----- -0.231 -0.773 1.042 -0.575 RESID 160 (P): ----- ----- 0.302 -0.291 -0.622 ----- RESID 161 (F): 3.235 ----- -0.079 0.218 -1.335 0.210 RESID 162 (R): -1.889 ----- -0.413 0.117 -0.042 0.456 RESID 163 (D): -1.527 ----- 0.145 -0.220 -1.041 -0.853 RESID 164 (Y): 2.486 ----- -0.929 -2.096 -0.915 -0.172 RESID 165 (V): 1.640 ----- -0.284 -0.845 0.072 0.263 RESID 166 (D): -1.276 ----- 0.275 -0.111 -0.264 -0.349 RESID 167 (R): -0.119 ----- 0.430 0.774 -0.462 -0.179 RESID 168 (F): 2.744 ----- ----- 0.307 ----- 0.375 RESID 193 (N): ----- ----- 1.182 -0.403 -1.976 ----- RESID 194 (A): 2.403 ----- -1.316 -0.794 -1.823 -0.270 RESID 195 (N): 0.152 ----- -2.248 -1.339 -2.970 0.840 RESID 196 (P): ----- ----- 0.791 0.193 -0.622 ----- RESID 197 (D): -0.925 ----- 0.776 0.168 -0.472 -1.739 RESID 198 (C): -0.681 ----- 0.017 2.334 -0.521 0.603 RESID 199 (K): 0.062 ----- -0.568 0.982 -0.599 0.938 RESID 200 (T): -1.557 ----- -0.043 -0.269 -0.153 -0.162 RESID 201 (I): 2.639 ----- 0.279 1.018 0.091 -0.434 RESID 202 (L): -1.557 ----- 1.498 -0.900 -0.435 -0.103 RESID 203 (K): 0.004 ----- 1.372 0.955 -1.512 -0.053 RESID 204 (A): -0.365 ----- 1.220 1.210 -1.769 -0.293 RESID 205 (L): -1.745 ----- 1.039 1.547 -1.000 0.113 RESID 206 (G): -2.526 ----- -2.866 -0.441 ----- -0.982 RESID 207 (P): ----- ----- 0.557 -0.786 -1.086 ----- RESID 208 (G): 3.720 ----- 1.064 0.450 ----- 0.389 RESID 209 (A): -1.187 ----- 0.259 -0.563 -0.492 -0.712 RESID 210 (T): -1.208 ----- -0.214 -0.753 0.753 0.683 RESID 211 (L): -1.228 ----- -0.030 -1.178 -1.307 0.016 RESID 212 (E): -1.047 ----- 0.580 0.021 -1.017 -0.285 RESID 213 (E): 1.578 ----- 1.075 0.125 -0.416 0.126 RESID 214 (M): 0.688 ----- -0.874 -0.104 -0.361 0.008 RESID 215 (M): -1.788 ----- 1.305 0.269 -0.336 0.269 RESID 216 (T): 1.845 ----- -0.513 -0.605 -0.571 0.252 RESID 217 (A): -1.291 ----- 1.027 -0.008 -0.506 -0.286 RESID 218 (C): -5.156 ----- 1.632 1.541 -0.797 -0.335 RESID 219 (Q): 1.113 ----- 0.232 0.589 -1.255 0.065 RESID 220 (G): -4.148 ----- 0.462 -0.550 ----- -0.175 DATA CS_STAT_INFO N RMS: 2.478 ppm Count: 168 Average Difference: 0.057 +/- 2.484 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.975 ppm Count: 179 Average Difference: -0.031 +/- 0.978 ppm DATA CS_STAT_INFO CA RMS: 1.177 ppm Count: 188 Average Difference: 0.304 +/- 1.140 ppm DATA CS_STAT_INFO CB RMS: 1.274 ppm Count: 164 Average Difference: 0.918 +/- 0.886 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 168 Average Difference: -0.017 +/- 0.463 ppm ############################################################################ For conformer 63: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 120.771 1.026 RESID 2 (I): C 175.076 175.076 175.707 -0.631 RESID 2 (I): CA 60.065 60.065 60.153 -0.088 RESID 2 (I): CB 36.922 36.922 41.047 -4.125 RESID 2 (I): H 8.833 8.833 8.147 0.686 RESID 3 (V): N 123.386 123.386 122.678 0.708 RESID 3 (V): C 173.600 173.600 173.887 -0.287 RESID 3 (V): CA 58.889 58.889 59.375 -0.486 RESID 3 (V): CB 34.329 34.329 35.281 -0.952 RESID 3 (V): H 8.866 8.866 9.065 -0.199 RESID 4 (Q): N 122.509 122.509 121.498 1.011 RESID 4 (Q): C 176.878 176.878 176.200 0.678 RESID 4 (Q): CA 54.598 54.598 54.562 0.036 RESID 4 (Q): CB 29.830 29.830 29.600 0.230 RESID 4 (Q): H 8.295 8.295 8.497 -0.202 RESID 5 (N): N 124.919 124.919 121.551 3.368 RESID 5 (N): C 177.265 177.265 177.714 -0.449 RESID 5 (N): CA 50.735 50.735 53.331 -2.596 RESID 5 (N): CB 38.044 38.044 39.531 -1.487 RESID 5 (N): H 8.826 8.826 8.762 0.064 RESID 6 (L): N 119.054 119.054 123.834 -4.780 RESID 6 (L): C 178.117 178.117 176.903 1.214 RESID 6 (L): CA 57.091 57.091 57.095 -0.004 RESID 6 (L): CB 40.486 40.486 41.823 -1.337 RESID 6 (L): H 8.122 8.122 8.667 -0.545 RESID 7 (Q): N 116.418 116.418 117.124 -0.706 RESID 7 (Q): C 176.219 176.219 176.530 -0.311 RESID 7 (Q): CA 55.744 55.744 55.574 0.170 RESID 7 (Q): CB 27.704 27.704 27.762 -0.058 RESID 7 (Q): H 7.508 7.508 8.096 -0.588 RESID 8 (G): N 108.195 108.195 107.279 0.916 RESID 8 (G): C 174.173 174.173 174.141 0.032 RESID 8 (G): CA 44.989 44.989 45.114 -0.125 RESID 8 (G): H 8.030 8.030 7.561 0.469 RESID 9 (Q): N 120.479 120.479 119.361 1.118 RESID 9 (Q): C 175.131 175.131 175.749 -0.618 RESID 9 (Q): CA 53.889 53.889 54.938 -1.049 RESID 9 (Q): CB 28.735 28.735 29.131 -0.396 RESID 9 (Q): H 7.856 7.856 8.103 -0.247 RESID 10 (M): N 121.290 121.290 121.176 0.114 RESID 10 (M): C 175.928 175.928 175.543 0.385 RESID 10 (M): CA 53.759 53.759 54.427 -0.668 RESID 10 (M): CB 30.347 30.347 31.417 -1.070 RESID 10 (M): H 8.403 8.403 8.576 -0.173 RESID 11 (V): N 120.364 120.364 123.324 -2.960 RESID 11 (V): C 174.208 174.208 175.009 -0.801 RESID 11 (V): CA 59.235 59.235 59.869 -0.634 RESID 11 (V): CB 34.606 34.606 35.823 -1.217 RESID 11 (V): H 9.036 9.036 9.025 0.011 RESID 12 (H): N 121.877 121.877 119.617 2.260 RESID 12 (H): CA 56.827 56.827 53.966 2.861 RESID 12 (H): CB 31.713 31.713 29.942 1.771 RESID 12 (H): H 8.642 8.642 7.609 1.033 RESID 13 (Q): N 126.102 126.102 124.656 1.446 RESID 13 (Q): C 173.703 173.703 174.350 -0.647 RESID 13 (Q): CA 53.626 53.626 54.410 -0.784 RESID 13 (Q): CB 31.524 31.524 30.712 0.812 RESID 13 (Q): H 7.905 7.905 8.140 -0.235 RESID 14 (A): N 125.798 125.798 129.152 -3.354 RESID 14 (A): C 178.115 178.115 178.055 0.060 RESID 14 (A): CA 51.739 51.739 52.337 -0.598 RESID 14 (A): CB 18.009 18.009 19.548 -1.539 RESID 14 (A): H 8.248 8.248 8.388 -0.140 RESID 15 (I): N 121.853 121.853 121.874 -0.021 RESID 15 (I): C 174.670 174.670 176.641 -1.971 RESID 15 (I): CA 61.604 61.604 61.566 0.038 RESID 15 (I): CB 37.613 37.613 37.945 -0.332 RESID 15 (I): H 8.207 8.207 8.448 -0.241 RESID 16 (S): N 123.681 123.681 121.679 2.002 RESID 16 (S): C 174.298 174.298 174.451 -0.153 RESID 16 (S): CA 55.823 55.823 57.386 -1.563 RESID 16 (S): CB 63.057 63.057 63.505 -0.448 RESID 16 (S): H 8.391 8.391 8.157 0.234 RESID 17 (P): C 178.827 178.827 178.366 0.461 RESID 17 (P): CA 65.038 65.038 65.648 -0.610 RESID 17 (P): CB 31.142 31.142 31.732 -0.590 RESID 18 (R): N 116.467 116.467 117.679 -1.212 RESID 18 (R): C 179.351 179.351 178.072 1.279 RESID 18 (R): CA 58.853 58.853 58.969 -0.116 RESID 18 (R): CB 28.926 28.926 29.505 -0.579 RESID 18 (R): H 7.914 7.914 8.534 -0.620 RESID 19 (T): N 119.838 119.838 116.147 3.691 RESID 19 (T): C 175.796 175.796 176.728 -0.932 RESID 19 (T): CA 65.919 65.919 66.039 -0.120 RESID 19 (T): CB 67.762 67.762 68.161 -0.399 RESID 19 (T): H 7.620 7.620 7.803 -0.183 RESID 20 (L): N 121.383 121.383 122.270 -0.887 RESID 20 (L): C 178.591 178.591 179.586 -0.995 RESID 20 (L): CA 57.802 57.802 57.945 -0.143 RESID 20 (L): CB 40.426 40.426 41.326 -0.900 RESID 20 (L): H 7.963 7.963 8.499 -0.536 RESID 21 (N): N 116.284 116.284 117.300 -1.016 RESID 21 (N): C 177.526 177.526 177.372 0.154 RESID 21 (N): CA 55.679 55.679 56.233 -0.554 RESID 21 (N): CB 37.657 37.657 38.411 -0.754 RESID 21 (N): H 8.518 8.518 8.315 0.203 RESID 22 (A): N 122.464 122.464 123.354 -0.890 RESID 22 (A): CA 54.486 54.486 55.173 -0.687 RESID 22 (A): CB 17.409 17.409 18.111 -0.702 RESID 22 (A): H 7.686 7.686 7.968 -0.282 RESID 23 (W): C 175.906 175.906 177.923 -2.017 RESID 23 (W): CA 58.118 58.118 60.167 -2.049 RESID 24 (V): N 118.364 118.364 115.345 3.019 RESID 24 (V): C 178.306 178.306 177.630 0.676 RESID 24 (V): CA 66.121 66.121 65.099 1.022 RESID 24 (V): CB 30.675 30.675 31.003 -0.328 RESID 24 (V): H 8.211 8.211 8.126 0.085 RESID 25 (K): N 118.058 118.058 120.936 -2.878 RESID 25 (K): C 178.704 178.704 178.501 0.203 RESID 25 (K): CA 58.386 58.386 59.563 -1.177 RESID 25 (K): CB 30.792 30.792 32.475 -1.683 RESID 25 (K): H 7.664 7.664 7.446 0.218 RESID 26 (V): C 177.469 177.469 178.017 -0.548 RESID 26 (V): CA 65.601 65.601 66.756 -1.155 RESID 27 (V): N 120.450 120.450 119.175 1.275 RESID 27 (V): C 179.017 179.017 177.520 1.497 RESID 27 (V): CA 65.332 65.332 66.334 -1.002 RESID 27 (V): H 7.267 7.267 7.386 -0.119 RESID 28 (E): N 120.013 120.013 118.636 1.377 RESID 28 (E): C 178.548 178.548 179.097 -0.549 RESID 28 (E): CA 58.829 58.829 59.414 -0.585 RESID 28 (E): CB 28.996 28.996 29.421 -0.425 RESID 28 (E): H 8.152 8.152 7.439 0.713 RESID 29 (E): N 116.341 116.341 119.402 -3.061 RESID 29 (E): C 178.425 178.425 178.762 -0.337 RESID 29 (E): CA 58.074 58.074 57.883 0.191 RESID 29 (E): CB 29.963 29.963 30.266 -0.303 RESID 29 (E): H 8.016 8.016 8.040 -0.024 RESID 30 (K): N 115.917 115.917 120.866 -4.949 RESID 30 (K): C 176.723 176.723 175.673 1.050 RESID 30 (K): CA 54.979 54.979 54.191 0.788 RESID 30 (K): CB 31.428 31.428 30.513 0.915 RESID 30 (K): H 8.305 8.305 8.344 -0.039 RESID 31 (A): N 123.568 123.568 123.059 0.509 RESID 31 (A): C 174.002 174.002 176.765 -2.763 RESID 31 (A): CA 52.659 52.659 54.272 -1.613 RESID 31 (A): CB 16.561 16.561 18.454 -1.893 RESID 31 (A): H 7.776 7.776 7.240 0.536 RESID 32 (F): N 113.734 113.734 116.590 -2.856 RESID 32 (F): C 174.655 174.655 174.551 0.104 RESID 32 (F): CA 57.609 57.609 55.769 1.840 RESID 32 (F): CB 36.684 36.684 37.720 -1.036 RESID 32 (F): H 7.165 7.165 7.903 -0.738 RESID 33 (S): N 114.771 114.771 117.920 -3.149 RESID 33 (S): C 173.330 173.330 174.633 -1.303 RESID 33 (S): CA 56.575 56.575 56.255 0.320 RESID 33 (S): CB 62.710 62.710 64.162 -1.452 RESID 33 (S): H 7.103 7.103 7.557 -0.454 RESID 34 (P): C 178.587 178.587 178.009 0.578 RESID 34 (P): CA 65.758 65.758 65.117 0.642 RESID 34 (P): CB 30.853 30.853 31.783 -0.930 RESID 35 (E): N 116.146 116.146 117.088 -0.942 RESID 35 (E): C 177.344 177.344 178.271 -0.927 RESID 35 (E): CA 58.325 58.325 58.900 -0.575 RESID 35 (E): CB 28.896 28.896 29.211 -0.315 RESID 35 (E): H 8.524 8.524 7.652 0.872 RESID 36 (V): N 117.234 117.234 119.431 -2.197 RESID 36 (V): C 176.812 176.812 178.038 -1.226 RESID 36 (V): CA 64.662 64.662 66.217 -1.555 RESID 36 (V): CB 30.815 30.815 31.321 -0.506 RESID 36 (V): H 8.182 8.182 8.003 0.179 RESID 37 (I): N 119.576 119.576 120.680 -1.104 RESID 37 (I): C 175.364 175.364 175.035 0.329 RESID 37 (I): CA 67.294 67.294 66.398 0.896 RESID 37 (I): CB 34.073 34.073 34.973 -0.900 RESID 37 (I): H 7.438 7.438 7.597 -0.159 RESID 38 (P): C 180.208 180.208 179.054 1.154 RESID 38 (P): CA 64.949 64.949 65.893 -0.944 RESID 38 (P): CB 29.647 29.647 31.527 -1.880 RESID 39 (M): N 116.366 116.366 117.046 -0.680 RESID 39 (M): C 177.328 177.328 178.298 -0.970 RESID 39 (M): CA 57.774 57.774 57.760 0.014 RESID 39 (M): CB 31.107 31.107 31.735 -0.628 RESID 39 (M): H 7.018 7.018 7.571 -0.553 RESID 40 (F): N 120.980 120.980 121.002 -0.022 RESID 40 (F): C 178.739 178.739 177.002 1.737 RESID 40 (F): CA 61.458 61.458 61.282 0.176 RESID 40 (F): CB 37.615 37.615 38.814 -1.199 RESID 40 (F): H 8.748 8.748 8.862 -0.114 RESID 41 (S): N 114.837 114.837 115.826 -0.989 RESID 41 (S): C 175.784 175.784 176.030 -0.246 RESID 41 (S): CA 61.979 61.979 61.154 0.825 RESID 41 (S): H 8.327 8.327 8.127 0.200 RESID 42 (A): N 122.409 122.409 125.281 -2.872 RESID 42 (A): C 180.423 180.423 180.433 -0.010 RESID 42 (A): CA 54.191 54.191 54.445 -0.254 RESID 42 (A): CB 17.418 17.418 18.660 -1.242 RESID 42 (A): H 7.703 7.703 7.593 0.110 RESID 43 (L): C 176.663 176.663 177.695 -1.032 RESID 43 (L): CA 55.701 55.701 56.612 -0.911 RESID 44 (S): N 109.630 109.630 110.055 -0.425 RESID 44 (S): C 174.789 174.789 174.425 0.364 RESID 44 (S): CA 57.060 57.060 57.632 -0.572 RESID 44 (S): CB 62.801 62.801 63.402 -0.601 RESID 44 (S): H 7.083 7.083 7.383 -0.300 RESID 45 (E): N 125.573 125.573 123.009 2.564 RESID 45 (E): C 178.209 178.209 177.345 0.864 RESID 45 (E): CA 57.828 57.828 58.147 -0.319 RESID 45 (E): CB 28.286 28.286 29.164 -0.878 RESID 45 (E): H 7.005 7.005 7.110 -0.105 RESID 46 (G): N 115.883 115.883 111.512 4.371 RESID 46 (G): C 174.335 174.335 174.167 0.168 RESID 46 (G): CA 45.438 45.438 45.147 0.291 RESID 46 (G): H 9.218 9.218 8.785 0.433 RESID 47 (A): N 120.289 120.289 124.849 -4.560 RESID 47 (A): C 178.457 178.457 177.313 1.144 RESID 47 (A): CA 52.699 52.699 52.005 0.694 RESID 47 (A): CB 19.300 19.300 19.380 -0.080 RESID 47 (A): H 7.425 7.425 7.490 -0.065 RESID 48 (T): N 109.456 109.456 116.025 -6.569 RESID 48 (T): C 174.625 174.625 174.517 0.108 RESID 48 (T): CA 59.497 59.497 60.559 -1.062 RESID 48 (T): CB 68.913 68.913 68.539 0.374 RESID 48 (T): H 8.714 8.714 8.072 0.642 RESID 49 (P): C 176.943 176.943 178.605 -1.662 RESID 49 (P): CA 66.751 66.751 66.270 0.481 RESID 49 (P): CB 29.736 29.736 31.622 -1.886 RESID 50 (Q): N 116.430 116.430 117.259 -0.829 RESID 50 (Q): C 178.919 178.919 177.875 1.044 RESID 50 (Q): CA 59.693 59.693 59.150 0.543 RESID 50 (Q): CB 28.084 28.084 28.321 -0.237 RESID 50 (Q): H 8.343 8.343 8.035 0.308 RESID 51 (D): N 120.777 120.777 120.452 0.325 RESID 51 (D): C 178.224 178.224 178.972 -0.748 RESID 51 (D): CA 57.243 57.243 57.208 0.035 RESID 51 (D): CB 40.659 40.659 40.480 0.179 RESID 51 (D): H 7.911 7.911 7.610 0.301 RESID 52 (L): N 120.348 120.348 120.134 0.214 RESID 52 (L): C 178.982 178.982 179.133 -0.151 RESID 52 (L): CA 57.719 57.719 58.065 -0.346 RESID 52 (L): CB 39.370 39.370 41.736 -2.366 RESID 52 (L): H 8.047 8.047 8.344 -0.297 RESID 53 (N): N 118.184 118.184 117.464 0.720 RESID 53 (N): C 178.149 178.149 177.853 0.296 RESID 53 (N): CA 56.040 56.040 56.108 -0.068 RESID 53 (N): CB 36.716 36.716 38.006 -1.290 RESID 53 (N): H 8.598 8.598 8.385 0.213 RESID 54 (T): N 120.221 120.221 118.548 1.673 RESID 54 (T): C 177.093 177.093 176.672 0.421 RESID 54 (T): CA 66.747 66.747 66.673 0.074 RESID 54 (T): CB 67.605 67.605 68.615 -1.010 RESID 54 (T): H 8.376 8.376 8.095 0.281 RESID 55 (M): N 120.351 120.351 120.000 0.351 RESID 55 (M): C 179.471 179.471 179.354 0.117 RESID 55 (M): CA 59.922 59.922 57.867 2.055 RESID 55 (M): CB 32.091 32.091 31.857 0.234 RESID 55 (M): H 7.899 7.899 8.014 -0.115 RESID 56 (L): N 121.056 121.056 121.296 -0.240 RESID 56 (L): C 178.977 178.977 179.311 -0.334 RESID 56 (L): CA 57.792 57.792 58.058 -0.266 RESID 56 (L): CB 40.223 40.223 41.500 -1.277 RESID 56 (L): H 8.531 8.531 8.086 0.445 RESID 57 (N): N 116.462 116.462 118.127 -1.665 RESID 57 (N): C 177.102 177.102 178.161 -1.059 RESID 57 (N): CA 54.773 54.773 56.068 -1.295 RESID 57 (N): CB 37.592 37.592 38.536 -0.944 RESID 57 (N): H 8.376 8.376 8.629 -0.253 RESID 58 (T): N 111.759 111.759 114.437 -2.678 RESID 58 (T): C 174.958 174.958 175.724 -0.766 RESID 58 (T): CA 63.640 63.640 64.952 -1.312 RESID 58 (T): CB 69.069 69.069 69.226 -0.157 RESID 58 (T): H 7.485 7.485 7.739 -0.254 RESID 59 (V): N 120.111 120.111 115.622 4.489 RESID 59 (V): C 175.994 175.994 176.732 -0.738 RESID 59 (V): CA 62.564 62.564 60.551 2.013 RESID 59 (V): CB 30.523 30.523 31.528 -1.005 RESID 59 (V): H 7.304 7.304 7.549 -0.245 RESID 60 (G): N 113.268 113.268 111.048 2.220 RESID 60 (G): C 174.472 174.472 175.253 -0.781 RESID 60 (G): CA 44.892 44.892 47.271 -2.379 RESID 60 (G): H 8.192 8.192 7.486 0.706 RESID 61 (G): N 108.982 108.982 108.518 0.464 RESID 61 (G): C 173.931 173.931 175.367 -1.436 RESID 61 (G): CA 44.891 44.891 45.955 -1.064 RESID 61 (G): H 8.208 8.208 8.332 -0.124 RESID 62 (H): N 119.366 119.366 123.122 -3.756 RESID 62 (H): CA 55.375 55.375 55.957 -0.582 RESID 62 (H): CB 28.338 28.338 28.451 -0.114 RESID 62 (H): H 8.250 8.250 7.740 0.510 RESID 63 (Q): N 120.109 120.109 125.583 -5.474 RESID 63 (Q): C 178.616 178.616 176.907 1.709 RESID 63 (Q): CA 60.120 60.120 59.270 0.850 RESID 63 (Q): CB 27.520 27.520 28.836 -1.316 RESID 63 (Q): H 8.314 8.314 7.987 0.327 RESID 64 (A): N 122.074 122.074 122.835 -0.761 RESID 64 (A): C 180.645 180.645 179.411 1.234 RESID 64 (A): CA 54.781 54.781 54.571 0.210 RESID 64 (A): CB 16.830 16.830 17.919 -1.089 RESID 64 (A): H 8.641 8.641 8.471 0.170 RESID 65 (A): N 122.037 122.037 122.017 0.020 RESID 65 (A): C 179.165 179.165 179.469 -0.304 RESID 65 (A): CA 54.300 54.300 54.739 -0.439 RESID 65 (A): CB 17.403 17.403 18.479 -1.076 RESID 65 (A): H 7.947 7.947 8.292 -0.345 RESID 66 (M): N 115.905 115.905 118.781 -2.876 RESID 66 (M): C 179.427 179.427 178.431 0.996 RESID 66 (M): CA 56.210 56.210 58.205 -1.995 RESID 66 (M): CB 29.680 29.680 31.967 -2.287 RESID 66 (M): H 8.328 8.328 8.504 -0.176 RESID 67 (Q): N 120.620 120.620 118.333 2.287 RESID 67 (Q): C 178.381 178.381 178.655 -0.274 RESID 67 (Q): CA 58.494 58.494 59.111 -0.617 RESID 67 (Q): CB 26.902 26.902 28.672 -1.770 RESID 67 (Q): H 8.177 8.177 8.265 -0.088 RESID 68 (M): N 119.708 119.708 119.333 0.375 RESID 68 (M): C 179.669 179.669 178.711 0.958 RESID 68 (M): CA 58.422 58.422 59.413 -0.991 RESID 68 (M): CB 31.717 31.717 32.532 -0.815 RESID 68 (M): H 7.565 7.565 7.723 -0.158 RESID 69 (L): N 123.233 123.233 119.862 3.371 RESID 69 (L): C 178.454 178.454 178.803 -0.349 RESID 69 (L): CA 58.509 58.509 57.976 0.533 RESID 69 (L): CB 40.712 40.712 41.240 -0.528 RESID 69 (L): H 8.292 8.292 8.390 -0.098 RESID 70 (K): N 119.545 119.545 120.115 -0.570 RESID 70 (K): C 178.891 178.891 178.689 0.202 RESID 70 (K): CA 59.369 59.369 59.980 -0.611 RESID 70 (K): CB 30.800 30.800 32.299 -1.499 RESID 70 (K): H 8.309 8.309 8.305 0.004 RESID 71 (E): N 119.052 119.052 117.637 1.415 RESID 71 (E): C 179.463 179.463 179.434 0.029 RESID 71 (E): CA 59.085 59.085 59.157 -0.072 RESID 71 (E): CB 28.395 28.395 29.158 -0.763 RESID 71 (E): H 8.167 8.167 7.951 0.216 RESID 72 (T): N 117.959 117.959 117.607 0.352 RESID 72 (T): C 175.916 175.916 176.762 -0.846 RESID 72 (T): CA 66.929 66.929 67.111 -0.181 RESID 72 (T): CB 68.245 68.245 68.666 -0.421 RESID 72 (T): H 7.798 7.798 7.754 0.044 RESID 73 (I): N 122.304 122.304 121.966 0.338 RESID 73 (I): C 176.862 176.862 177.788 -0.926 RESID 73 (I): CA 65.578 65.578 66.128 -0.550 RESID 73 (I): CB 37.005 37.005 37.821 -0.816 RESID 73 (I): H 8.264 8.264 8.703 -0.439 RESID 74 (N): N 116.969 116.969 117.718 -0.749 RESID 74 (N): C 178.642 178.642 177.563 1.079 RESID 74 (N): CA 55.608 55.608 56.091 -0.483 RESID 74 (N): CB 36.993 36.993 37.675 -0.682 RESID 74 (N): H 8.168 8.168 8.643 -0.475 RESID 75 (E): N 122.119 122.119 120.624 1.495 RESID 75 (E): C 179.549 179.549 178.697 0.852 RESID 75 (E): CA 58.922 58.922 59.455 -0.533 RESID 75 (E): CB 28.408 28.408 29.625 -1.217 RESID 75 (E): H 7.917 7.917 7.876 0.041 RESID 76 (E): N 120.864 120.864 119.598 1.266 RESID 76 (E): C 179.419 179.419 178.329 1.090 RESID 76 (E): CA 57.666 57.666 58.334 -0.668 RESID 76 (E): CB 26.090 26.090 28.553 -2.463 RESID 76 (E): H 8.093 8.093 8.133 -0.040 RESID 77 (A): N 124.313 124.313 121.161 3.152 RESID 77 (A): C 178.886 178.886 179.159 -0.273 RESID 77 (A): CA 54.409 54.409 55.103 -0.695 RESID 77 (A): CB 16.646 16.646 18.222 -1.576 RESID 77 (A): H 8.252 8.252 7.977 0.275 RESID 78 (A): N 119.677 119.677 120.614 -0.937 RESID 78 (A): C 181.363 181.363 179.390 1.973 RESID 78 (A): CA 54.216 54.216 54.696 -0.480 RESID 78 (A): CB 16.780 16.780 18.296 -1.516 RESID 78 (A): H 7.448 7.448 7.712 -0.264 RESID 79 (E): N 121.439 121.439 119.795 1.644 RESID 79 (E): C 178.435 178.435 178.043 0.392 RESID 79 (E): CA 58.108 58.108 58.486 -0.377 RESID 79 (E): CB 28.086 28.086 29.379 -1.293 RESID 79 (E): H 7.703 7.703 7.655 0.048 RESID 80 (W): N 121.542 121.542 121.787 -0.245 RESID 80 (W): C 179.638 179.638 177.933 1.705 RESID 80 (W): CA 61.332 61.332 60.995 0.337 RESID 80 (W): CB 28.839 28.839 29.519 -0.680 RESID 80 (W): H 8.403 8.403 8.670 -0.267 RESID 81 (D): N 120.032 120.032 118.379 1.653 RESID 81 (D): C 178.560 178.560 178.488 0.072 RESID 81 (D): CA 57.136 57.136 57.256 -0.120 RESID 81 (D): CB 38.998 38.998 39.906 -0.908 RESID 81 (D): H 8.160 8.160 8.101 0.059 RESID 82 (R): N 121.010 121.010 119.329 1.681 RESID 82 (R): C 178.218 178.218 178.256 -0.038 RESID 82 (R): CA 58.773 58.773 58.618 0.155 RESID 82 (R): CB 29.634 29.634 30.407 -0.773 RESID 82 (R): H 7.773 7.773 7.307 0.466 RESID 83 (L): N 117.073 117.073 117.468 -0.395 RESID 83 (L): C 176.303 176.303 176.136 0.167 RESID 83 (L): CA 54.728 54.728 55.658 -0.930 RESID 83 (L): CB 41.595 41.595 42.807 -1.212 RESID 83 (L): H 7.524 7.524 7.689 -0.165 RESID 84 (H): N 117.332 117.332 116.207 1.125 RESID 84 (H): CA 52.667 52.667 52.682 -0.015 RESID 84 (H): CB 26.492 26.492 28.425 -1.933 RESID 84 (H): H 7.605 7.605 7.888 -0.283 RESID 85 (P): C 177.121 177.121 176.171 0.950 RESID 85 (P): CA 62.693 62.693 62.534 0.159 RESID 85 (P): CB 30.970 30.970 32.303 -1.333 RESID 86 (V): N 121.026 121.026 121.771 -0.745 RESID 86 (V): C 176.285 176.285 176.142 0.143 RESID 86 (V): CA 61.702 61.702 63.419 -1.717 RESID 86 (V): CB 31.980 31.980 31.856 0.124 RESID 86 (V): H 8.128 8.128 8.213 -0.085 RESID 87 (H): N 125.331 125.331 125.338 -0.007 RESID 87 (H): CA 55.413 55.413 55.085 0.328 RESID 87 (H): CB 29.192 29.192 30.707 -1.515 RESID 87 (H): H 8.764 8.764 8.455 0.309 RESID 88 (A): N 127.669 127.669 127.303 0.366 RESID 88 (A): C 177.486 177.486 177.630 -0.144 RESID 88 (A): CA 51.838 51.838 52.743 -0.905 RESID 88 (A): CB 18.382 18.382 19.097 -0.715 RESID 88 (A): H 8.390 8.390 8.555 -0.165 RESID 89 (G): N 109.329 109.329 108.795 0.534 RESID 89 (G): C 171.236 171.236 172.941 -1.705 RESID 89 (G): CA 43.948 43.948 44.105 -0.157 RESID 89 (G): H 7.941 7.941 8.185 -0.244 RESID 90 (P): C 176.958 176.958 176.272 0.686 RESID 90 (P): CA 62.511 62.511 62.990 -0.479 RESID 90 (P): CB 31.228 31.228 32.580 -1.352 RESID 91 (I): N 122.182 122.182 117.697 4.485 RESID 91 (I): C 175.783 175.783 175.498 0.285 RESID 91 (I): CA 59.715 59.715 60.446 -0.731 RESID 91 (I): CB 37.690 37.690 38.800 -1.110 RESID 91 (I): H 8.241 8.241 8.045 0.196 RESID 92 (A): N 130.752 130.752 129.878 0.874 RESID 92 (A): C 175.049 175.049 177.301 -2.252 RESID 92 (A): CA 50.053 50.053 50.615 -0.562 RESID 92 (A): CB 17.025 17.025 18.262 -1.237 RESID 92 (A): H 8.263 8.263 8.457 -0.194 RESID 93 (P): C 178.175 178.175 177.117 1.058 RESID 93 (P): CA 63.531 63.531 64.484 -0.952 RESID 93 (P): CB 30.598 30.598 31.849 -1.251 RESID 94 (G): N 112.274 112.274 104.065 8.209 RESID 94 (G): C 174.269 174.269 173.884 0.385 RESID 94 (G): CA 44.950 44.950 44.836 0.114 RESID 94 (G): H 8.613 8.613 8.056 0.557 RESID 95 (Q): N 120.049 120.049 118.933 1.116 RESID 95 (Q): C 175.195 175.195 175.257 -0.062 RESID 95 (Q): CA 54.181 54.181 54.636 -0.455 RESID 95 (Q): CB 28.964 28.964 30.921 -1.957 RESID 95 (Q): H 7.788 7.788 7.801 -0.013 RESID 96 (M): N 121.542 121.542 119.190 2.352 RESID 96 (M): C 176.075 176.075 175.999 0.076 RESID 96 (M): CA 54.302 54.302 54.013 0.289 RESID 96 (M): CB 33.487 33.487 33.917 -0.430 RESID 96 (M): H 8.414 8.414 8.292 0.122 RESID 97 (R): N 123.895 123.895 124.675 -0.780 RESID 97 (R): C 174.886 174.886 176.107 -1.221 RESID 97 (R): CA 54.851 54.851 56.401 -1.550 RESID 97 (R): CB 29.102 29.102 31.307 -2.205 RESID 97 (R): H 8.668 8.668 8.571 0.097 RESID 98 (E): N 123.454 123.454 125.815 -2.361 RESID 98 (E): C 174.698 174.698 175.430 -0.732 RESID 98 (E): CA 53.934 53.934 55.038 -1.104 RESID 98 (E): CB 28.870 28.870 29.832 -0.963 RESID 98 (E): H 8.640 8.640 8.749 -0.109 RESID 99 (P): C 177.310 177.310 176.757 0.553 RESID 99 (P): CA 62.255 62.255 61.996 0.259 RESID 100 (R): N 122.249 122.249 120.860 1.389 RESID 100 (R): C 178.541 178.541 178.482 0.059 RESID 100 (R): CA 52.791 52.791 55.577 -2.786 RESID 100 (R): CB 29.651 29.651 32.173 -2.522 RESID 100 (R): H 9.705 9.705 8.525 1.180 RESID 101 (G): N 117.171 117.171 108.633 8.538 RESID 101 (G): C 176.082 176.082 176.090 -0.008 RESID 101 (G): CA 47.978 47.978 47.552 0.426 RESID 101 (G): H 11.576 11.576 9.224 2.352 RESID 102 (S): N 115.107 115.107 115.699 -0.592 RESID 102 (S): C 176.928 176.928 176.236 0.692 RESID 102 (S): CA 60.505 60.505 61.007 -0.502 RESID 102 (S): CB 61.273 61.273 62.399 -1.126 RESID 102 (S): H 9.200 9.200 8.600 0.600 RESID 103 (D): N 123.327 123.327 122.995 0.332 RESID 103 (D): C 179.792 179.792 177.902 1.890 RESID 103 (D): CA 56.436 56.436 57.116 -0.680 RESID 103 (D): CB 40.660 40.660 40.517 0.142 RESID 103 (D): H 7.313 7.313 7.371 -0.058 RESID 104 (I): N 126.089 126.089 118.864 7.225 RESID 104 (I): C 172.708 172.708 176.386 -3.678 RESID 104 (I): CA 65.268 65.268 64.136 1.132 RESID 104 (I): CB 35.733 35.733 37.316 -1.583 RESID 104 (I): H 7.376 7.376 7.412 -0.036 RESID 105 (A): N 112.574 112.574 118.072 -5.498 RESID 105 (A): C 177.245 177.245 177.591 -0.346 RESID 105 (A): CA 50.158 50.158 51.626 -1.468 RESID 105 (A): CB 17.583 17.583 19.131 -1.548 RESID 105 (A): H 6.905 6.905 7.489 -0.584 RESID 106 (G): N 102.545 102.545 106.810 -4.265 RESID 106 (G): C 173.806 173.806 175.557 -1.751 RESID 106 (G): CA 44.935 44.935 45.730 -0.795 RESID 106 (G): H 6.901 6.901 7.228 -0.327 RESID 107 (T): N 113.545 113.545 115.020 -1.475 RESID 107 (T): C 176.994 176.994 175.658 1.336 RESID 107 (T): CA 63.491 63.491 65.015 -1.524 RESID 107 (T): CB 68.163 68.163 68.941 -0.778 RESID 107 (T): H 8.167 8.167 7.943 0.224 RESID 108 (T): N 106.587 106.587 112.475 -5.888 RESID 108 (T): C 173.286 173.286 173.658 -0.372 RESID 108 (T): CA 60.644 60.644 61.311 -0.667 RESID 108 (T): CB 68.841 68.841 69.595 -0.754 RESID 108 (T): H 7.078 7.078 7.571 -0.493 RESID 109 (S): N 112.545 112.545 116.400 -3.855 RESID 109 (S): C 174.072 174.072 173.792 0.280 RESID 109 (S): CA 53.759 53.759 56.697 -2.938 RESID 109 (S): CB 65.925 65.925 65.822 0.103 RESID 109 (S): H 7.063 7.063 7.634 -0.571 RESID 110 (T): N 113.000 113.000 112.514 0.486 RESID 110 (T): C 175.876 175.876 175.488 0.388 RESID 110 (T): CA 59.109 59.109 60.465 -1.356 RESID 110 (T): CB 70.769 70.769 70.316 0.453 RESID 110 (T): H 8.787 8.787 8.216 0.571 RESID 111 (L): N 122.955 122.955 124.255 -1.300 RESID 111 (L): C 178.190 178.190 178.392 -0.202 RESID 111 (L): CA 57.509 57.509 58.049 -0.540 RESID 111 (L): CB 39.984 39.984 41.070 -1.086 RESID 111 (L): H 8.744 8.744 8.638 0.106 RESID 112 (Q): N 116.038 116.038 117.023 -0.985 RESID 112 (Q): C 179.694 179.694 178.507 1.187 RESID 112 (Q): CA 59.104 59.104 59.426 -0.322 RESID 112 (Q): CB 26.831 26.831 27.687 -0.856 RESID 112 (Q): H 8.087 8.087 8.619 -0.532 RESID 113 (E): N 121.141 121.141 119.271 1.870 RESID 113 (E): C 177.739 177.739 179.115 -1.376 RESID 113 (E): CA 58.363 58.363 58.938 -0.576 RESID 113 (E): CB 28.268 28.268 28.961 -0.693 RESID 113 (E): H 7.597 7.597 7.655 -0.058 RESID 114 (Q): N 118.191 118.191 119.560 -1.369 RESID 114 (Q): C 178.242 178.242 178.777 -0.535 RESID 114 (Q): CA 59.584 59.584 59.385 0.199 RESID 114 (Q): CB 26.944 26.944 28.910 -1.966 RESID 114 (Q): H 7.939 7.939 8.202 -0.263 RESID 115 (I): N 118.450 118.450 119.977 -1.527 RESID 115 (I): C 179.560 179.560 178.189 1.371 RESID 115 (I): CA 65.128 65.128 64.941 0.188 RESID 115 (I): CB 37.374 37.374 37.681 -0.307 RESID 115 (I): H 8.568 8.568 8.649 -0.081 RESID 116 (G): N 111.333 111.333 108.093 3.240 RESID 116 (G): C 176.068 176.068 176.397 -0.329 RESID 116 (G): CA 46.753 46.753 46.895 -0.142 RESID 116 (G): H 8.096 8.096 8.188 -0.092 RESID 117 (W): N 121.898 121.898 122.591 -0.693 RESID 117 (W): C 178.922 178.922 178.303 0.619 RESID 117 (W): CA 61.621 61.621 59.163 2.458 RESID 117 (W): CB 26.857 26.857 29.423 -2.566 RESID 117 (W): H 8.209 8.209 7.933 0.276 RESID 118 (M): N 116.542 116.542 118.201 -1.659 RESID 118 (M): C 177.388 177.388 177.282 0.106 RESID 118 (M): CA 59.236 59.236 58.538 0.699 RESID 118 (M): CB 33.926 33.926 32.314 1.612 RESID 118 (M): H 8.444 8.444 8.405 0.039 RESID 119 (T): N 105.059 105.059 108.366 -3.307 RESID 119 (T): C 173.698 173.698 174.585 -0.887 RESID 119 (T): CA 60.733 60.733 61.669 -0.935 RESID 119 (T): CB 69.513 69.513 69.444 0.069 RESID 119 (T): H 7.846 7.846 7.804 0.042 RESID 120 (H): N 123.771 123.771 123.798 -0.027 RESID 120 (H): CA 56.833 56.833 56.938 -0.105 RESID 120 (H): CB 28.064 28.064 30.971 -2.907 RESID 120 (H): H 7.164 7.164 7.760 -0.596 RESID 121 (N): N 119.903 119.903 119.528 0.375 RESID 121 (N): C 172.676 172.676 173.307 -0.631 RESID 121 (N): CA 48.856 48.856 50.164 -1.308 RESID 121 (N): CB 39.097 39.097 37.880 1.217 RESID 121 (N): H 7.343 7.343 7.393 -0.050 RESID 123 (P): C 177.534 177.534 176.374 1.160 RESID 123 (P): CA 63.741 63.741 62.853 0.888 RESID 123 (P): CB 31.775 31.775 32.168 -0.393 RESID 124 (I): N 122.849 122.849 122.012 0.837 RESID 124 (I): C 176.283 176.283 174.824 1.459 RESID 124 (I): CA 58.730 58.730 57.217 1.513 RESID 124 (I): CB 37.233 37.233 37.943 -0.710 RESID 124 (I): H 8.169 8.169 8.655 -0.486 RESID 125 (P): C 176.868 176.868 177.126 -0.258 RESID 125 (P): CA 62.385 62.385 62.097 0.288 RESID 125 (P): CB 27.782 27.782 29.977 -2.195 RESID 126 (V): N 116.294 116.294 118.669 -2.375 RESID 126 (V): C 176.590 176.590 177.183 -0.593 RESID 126 (V): CA 65.363 65.363 65.701 -0.338 RESID 126 (V): CB 29.835 29.835 30.437 -0.602 RESID 126 (V): H 8.970 8.970 8.116 0.854 RESID 127 (G): N 106.447 106.447 108.711 -2.264 RESID 127 (G): C 174.703 174.703 175.887 -1.184 RESID 127 (G): CA 46.749 46.749 47.315 -0.566 RESID 127 (G): H 7.652 7.652 8.630 -0.978 RESID 128 (E): N 121.623 121.623 121.899 -0.276 RESID 128 (E): C 179.564 179.564 179.062 0.502 RESID 128 (E): CA 57.803 57.803 58.821 -1.018 RESID 128 (E): CB 28.431 28.431 29.079 -0.648 RESID 128 (E): H 7.487 7.487 7.544 -0.057 RESID 129 (I): N 121.512 121.512 120.420 1.092 RESID 129 (I): C 176.160 176.160 177.320 -1.160 RESID 129 (I): CA 64.812 64.812 65.072 -0.260 RESID 129 (I): CB 37.048 37.048 37.671 -0.623 RESID 129 (I): H 7.989 7.989 8.055 -0.066 RESID 130 (Y): N 117.173 117.173 119.387 -2.214 RESID 130 (Y): C 178.253 178.253 177.002 1.251 RESID 130 (Y): CA 55.781 55.781 59.674 -3.893 RESID 130 (Y): CB 35.821 35.821 37.673 -1.852 RESID 130 (Y): H 7.165 7.165 7.594 -0.429 RESID 131 (K): N 116.783 116.783 119.465 -2.682 RESID 131 (K): C 177.704 177.704 178.610 -0.906 RESID 131 (K): CA 59.987 59.987 59.719 0.268 RESID 131 (K): CB 31.065 31.065 32.106 -1.041 RESID 131 (K): H 7.893 7.893 7.777 0.116 RESID 132 (R): N 118.109 118.109 119.760 -1.651 RESID 132 (R): C 179.163 179.163 178.375 0.788 RESID 132 (R): CA 59.443 59.443 59.975 -0.532 RESID 132 (R): CB 28.311 28.311 30.195 -1.884 RESID 132 (R): H 7.444 7.444 7.886 -0.442 RESID 133 (W): N 122.208 122.208 118.489 3.719 RESID 133 (W): C 178.412 178.412 178.997 -0.585 RESID 133 (W): CA 57.982 57.982 58.549 -0.567 RESID 133 (W): CB 28.473 28.473 28.448 0.025 RESID 133 (W): H 7.848 7.848 7.659 0.189 RESID 134 (I): N 119.377 119.377 120.165 -0.788 RESID 134 (I): C 178.229 178.229 178.309 -0.080 RESID 134 (I): CA 64.967 64.967 65.757 -0.790 RESID 134 (I): CB 36.899 36.899 37.482 -0.583 RESID 134 (I): H 8.366 8.366 7.886 0.480 RESID 135 (I): N 121.583 121.583 120.061 1.522 RESID 135 (I): C 178.458 178.458 178.095 0.363 RESID 135 (I): CA 65.759 65.759 65.433 0.326 RESID 135 (I): CB 36.560 36.560 37.657 -1.097 RESID 135 (I): H 8.721 8.721 8.175 0.546 RESID 136 (L): N 122.910 122.910 121.583 1.327 RESID 136 (L): C 180.667 180.667 179.105 1.562 RESID 136 (L): CA 58.390 58.390 57.600 0.790 RESID 136 (L): CB 40.278 40.278 40.634 -0.356 RESID 136 (L): H 8.195 8.195 8.271 -0.076 RESID 137 (G): N 108.295 108.295 106.917 1.378 RESID 137 (G): C 175.559 175.559 176.363 -0.804 RESID 137 (G): CA 47.061 47.061 47.169 -0.108 RESID 137 (G): H 8.105 8.105 8.031 0.074 RESID 138 (L): N 123.082 123.082 122.329 0.753 RESID 138 (L): C 178.850 178.850 178.892 -0.042 RESID 138 (L): CA 57.568 57.568 57.930 -0.362 RESID 138 (L): CB 40.986 40.986 41.640 -0.654 RESID 138 (L): H 9.333 9.333 8.321 1.012 RESID 139 (N): N 117.938 117.938 117.777 0.161 RESID 139 (N): C 177.742 177.742 177.439 0.303 RESID 139 (N): CA 56.583 56.583 57.052 -0.469 RESID 139 (N): CB 38.574 38.574 38.162 0.412 RESID 139 (N): H 8.607 8.607 8.370 0.237 RESID 140 (K): N 119.634 119.634 121.147 -1.513 RESID 140 (K): C 178.941 178.941 178.788 0.153 RESID 140 (K): CA 59.532 59.532 59.343 0.189 RESID 140 (K): CB 31.590 31.590 32.408 -0.818 RESID 140 (K): H 7.489 7.489 7.597 -0.108 RESID 141 (I): N 120.495 120.495 119.541 0.954 RESID 141 (I): C 178.242 178.242 178.277 -0.035 RESID 141 (I): CA 64.715 64.715 65.210 -0.495 RESID 141 (I): CB 37.361 37.361 38.178 -0.817 RESID 141 (I): H 7.820 7.820 7.915 -0.095 RESID 142 (V): N 118.963 118.963 118.287 0.676 RESID 142 (V): C 178.837 178.837 176.964 1.873 RESID 142 (V): CA 65.102 65.102 65.554 -0.452 RESID 142 (V): CB 30.802 30.802 31.586 -0.784 RESID 142 (V): H 8.420 8.420 8.190 0.230 RESID 143 (R): N 118.110 118.110 116.784 1.326 RESID 143 (R): C 177.905 177.905 179.058 -1.153 RESID 143 (R): CA 58.020 58.020 57.748 0.272 RESID 143 (R): CB 29.103 29.103 29.942 -0.839 RESID 143 (R): H 7.513 7.513 7.938 -0.425 RESID 144 (M): N 118.063 118.063 118.096 -0.033 RESID 144 (M): CA 57.002 57.002 56.715 0.287 RESID 144 (M): CB 31.937 31.937 32.433 -0.496 RESID 144 (M): H 7.708 7.708 7.808 -0.100 RESID 150 (I): C 175.950 175.950 177.615 -1.665 RESID 150 (I): CA 54.937 54.937 61.443 -6.506 RESID 151 (L): N 121.739 121.739 120.611 1.128 RESID 151 (L): C 179.081 179.081 177.390 1.691 RESID 151 (L): CA 57.887 57.887 57.726 0.161 RESID 151 (L): CB 40.276 40.276 41.702 -1.426 RESID 151 (L): H 8.088 8.088 7.916 0.172 RESID 152 (D): N 116.919 116.919 117.389 -0.470 RESID 152 (D): CA 54.733 54.733 53.374 1.359 RESID 152 (D): CB 37.577 37.577 41.297 -3.720 RESID 152 (D): H 8.280 8.280 8.397 -0.117 RESID 154 (R): C 175.767 175.767 175.704 0.063 RESID 154 (R): CA 53.765 53.765 54.415 -0.650 RESID 154 (R): CB 31.828 31.828 33.403 -1.575 RESID 155 (Q): N 127.597 127.597 126.525 1.072 RESID 155 (Q): C 177.138 177.138 175.157 1.981 RESID 155 (Q): CA 55.402 55.402 55.922 -0.520 RESID 155 (Q): CB 26.369 26.369 29.589 -3.220 RESID 155 (Q): H 7.702 7.702 7.673 0.029 RESID 156 (G): N 116.971 116.971 112.697 4.274 RESID 156 (G): C 173.487 173.487 175.038 -1.551 RESID 156 (G): CA 44.620 44.620 43.040 1.580 RESID 156 (G): H 9.766 9.766 8.478 1.288 RESID 157 (P): C 177.024 177.024 177.185 -0.161 RESID 157 (P): CA 65.236 65.236 64.656 0.579 RESID 158 (K): N 115.398 115.398 115.402 -0.004 RESID 158 (K): C 175.647 175.647 175.726 -0.079 RESID 158 (K): CA 53.552 53.552 55.046 -1.494 RESID 158 (K): CB 31.288 31.288 32.768 -1.480 RESID 158 (K): H 8.449 8.449 7.954 0.495 RESID 159 (E): N 126.015 126.015 122.181 3.834 RESID 159 (E): C 174.613 174.613 174.901 -0.288 RESID 159 (E): CA 53.094 53.094 53.508 -0.414 RESID 159 (E): CB 30.960 30.960 30.206 0.754 RESID 159 (E): H 6.965 6.965 7.570 -0.605 RESID 160 (P): C 177.549 177.549 177.083 0.466 RESID 160 (P): CA 62.981 62.981 63.165 -0.184 RESID 160 (P): CB 31.569 31.569 32.136 -0.567 RESID 161 (F): N 128.330 128.330 124.692 3.638 RESID 161 (F): C 176.802 176.802 177.053 -0.251 RESID 161 (F): CA 62.509 62.509 61.899 0.610 RESID 161 (F): CB 38.425 38.425 39.761 -1.335 RESID 161 (F): H 9.365 9.365 9.149 0.215 RESID 162 (R): N 115.935 115.935 117.762 -1.827 RESID 162 (R): C 177.306 177.306 177.724 -0.418 RESID 162 (R): CA 59.309 59.309 59.209 0.100 RESID 162 (R): CB 28.973 28.973 29.039 -0.066 RESID 162 (R): H 8.955 8.955 8.507 0.448 RESID 163 (D): N 119.341 119.341 120.867 -1.526 RESID 163 (D): C 178.200 178.200 178.043 0.157 RESID 163 (D): CA 56.673 56.673 57.010 -0.337 RESID 163 (D): CB 39.404 39.404 40.575 -1.171 RESID 163 (D): H 6.915 6.915 7.775 -0.860 RESID 164 (Y): N 124.517 124.517 122.177 2.340 RESID 164 (Y): C 176.010 176.010 176.866 -0.856 RESID 164 (Y): CA 59.022 59.022 61.099 -2.077 RESID 164 (Y): CB 37.334 37.334 37.978 -0.644 RESID 164 (Y): H 7.449 7.449 7.614 -0.165 RESID 165 (V): N 120.308 120.308 118.925 1.383 RESID 165 (V): C 177.809 177.809 177.704 0.105 RESID 165 (V): CA 66.119 66.119 66.749 -0.630 RESID 165 (V): CB 30.516 30.516 31.043 -0.527 RESID 165 (V): H 8.233 8.233 7.928 0.305 RESID 166 (D): N 118.556 118.556 119.166 -0.610 RESID 166 (D): C 178.967 178.967 178.618 0.349 RESID 166 (D): CA 57.397 57.397 57.394 0.003 RESID 166 (D): CB 40.402 40.402 40.599 -0.197 RESID 166 (D): H 7.477 7.477 7.739 -0.262 RESID 167 (R): N 119.305 119.305 119.219 0.086 RESID 167 (R): C 179.130 179.130 178.784 0.346 RESID 167 (R): CA 59.632 59.632 59.322 0.310 RESID 167 (R): CB 29.301 29.301 30.216 -0.915 RESID 167 (R): H 7.763 7.763 7.843 -0.080 RESID 168 (F): N 124.615 124.615 121.707 2.908 RESID 168 (F): CA 61.879 61.879 61.618 0.261 RESID 168 (F): H 8.964 8.964 8.638 0.326 RESID 193 (N): C 175.073 175.073 173.879 1.194 RESID 193 (N): CA 52.412 52.412 52.169 0.243 RESID 193 (N): CB 37.527 37.527 39.596 -2.069 RESID 194 (A): N 124.930 124.930 122.273 2.657 RESID 194 (A): C 175.707 175.707 176.028 -0.321 RESID 194 (A): CA 51.299 51.299 52.090 -0.791 RESID 194 (A): CB 17.885 17.885 19.680 -1.795 RESID 194 (A): H 7.170 7.170 7.405 -0.235 RESID 195 (N): N 119.594 119.594 117.693 1.901 RESID 195 (N): C 172.979 172.979 175.326 -2.347 RESID 195 (N): CA 50.967 50.967 52.014 -1.047 RESID 195 (N): CB 34.808 34.808 37.724 -2.916 RESID 195 (N): H 8.983 8.983 8.250 0.733 RESID 196 (P): C 178.957 178.957 178.187 0.770 RESID 196 (P): CA 66.313 66.313 66.067 0.246 RESID 196 (P): CB 31.188 31.188 31.799 -0.611 RESID 197 (D): N 115.874 115.874 116.855 -0.981 RESID 197 (D): C 179.114 179.114 178.081 1.033 RESID 197 (D): CA 56.882 56.882 56.342 0.540 RESID 197 (D): CB 40.320 40.320 40.687 -0.367 RESID 197 (D): H 7.625 7.625 9.012 -1.387 RESID 198 (C): N 116.924 116.924 119.606 -2.682 RESID 198 (C): C 176.465 176.465 176.022 0.443 RESID 198 (C): CA 63.169 63.169 61.593 1.576 RESID 198 (C): CB 27.167 27.167 27.936 -0.769 RESID 198 (C): H 8.464 8.464 8.145 0.319 RESID 199 (K): N 122.133 122.133 121.144 0.989 RESID 199 (K): C 178.115 178.115 178.345 -0.230 RESID 199 (K): CA 60.964 60.964 60.248 0.716 RESID 199 (K): CB 31.361 31.361 32.364 -1.002 RESID 199 (K): H 9.412 9.412 8.573 0.839 RESID 200 (T): N 113.262 113.262 112.913 0.349 RESID 200 (T): C 176.415 176.415 176.538 -0.123 RESID 200 (T): CA 66.219 66.219 65.352 0.867 RESID 200 (T): CB 68.297 68.297 68.144 0.152 RESID 200 (T): H 7.494 7.494 7.707 -0.213 RESID 201 (I): N 122.732 122.732 121.000 1.732 RESID 201 (I): C 178.415 178.415 178.121 0.294 RESID 201 (I): CA 63.967 63.967 64.200 -0.233 RESID 201 (I): CB 37.242 37.242 37.791 -0.549 RESID 201 (I): H 6.728 6.728 7.059 -0.331 RESID 202 (L): N 119.251 119.251 120.439 -1.188 RESID 202 (L): C 180.658 180.658 179.060 1.598 RESID 202 (L): CA 57.064 57.064 57.697 -0.633 RESID 202 (L): CB 40.987 40.987 41.476 -0.489 RESID 202 (L): H 8.385 8.385 8.480 -0.095 RESID 203 (K): N 119.240 119.240 119.275 -0.035 RESID 203 (K): C 178.347 178.347 176.982 1.365 RESID 203 (K): CA 58.297 58.297 57.473 0.824 RESID 203 (K): CB 30.704 30.704 32.228 -1.524 RESID 203 (K): H 8.395 8.395 8.451 -0.056 RESID 204 (A): N 120.584 120.584 120.978 -0.394 RESID 204 (A): C 178.811 178.811 177.579 1.232 RESID 204 (A): CA 52.939 52.939 51.731 1.208 RESID 204 (A): CB 17.462 17.462 19.227 -1.765 RESID 204 (A): H 7.115 7.115 7.411 -0.296 RESID 205 (L): N 118.684 118.684 120.258 -1.574 RESID 205 (L): C 178.468 178.468 177.477 0.991 RESID 205 (L): CA 55.890 55.890 54.113 1.777 RESID 205 (L): CB 41.404 41.404 42.804 -1.400 RESID 205 (L): H 7.352 7.352 7.185 0.167 RESID 206 (G): N 104.984 104.984 107.509 -2.525 RESID 206 (G): C 171.732 171.732 175.004 -3.272 RESID 206 (G): CA 43.912 43.912 44.322 -0.410 RESID 206 (G): H 7.381 7.381 8.386 -1.005 RESID 207 (P): C 178.227 178.227 177.592 0.635 RESID 207 (P): CA 63.017 63.017 63.917 -0.900 RESID 207 (P): CB 30.945 30.945 32.105 -1.159 RESID 208 (G): N 110.320 110.320 106.929 3.391 RESID 208 (G): C 174.622 174.622 173.568 1.054 RESID 208 (G): CA 44.911 44.911 44.434 0.477 RESID 208 (G): H 8.686 8.686 8.286 0.400 RESID 209 (A): N 123.707 123.707 125.888 -2.181 RESID 209 (A): C 177.737 177.737 177.615 0.122 RESID 209 (A): CA 52.003 52.003 52.210 -0.207 RESID 209 (A): CB 18.744 18.744 19.427 -0.683 RESID 209 (A): H 7.150 7.150 7.894 -0.744 RESID 210 (T): N 113.619 113.619 114.483 -0.864 RESID 210 (T): C 175.876 175.876 176.143 -0.267 RESID 210 (T): CA 60.024 60.024 60.844 -0.820 RESID 210 (T): CB 70.901 70.901 70.306 0.595 RESID 210 (T): H 8.527 8.527 8.078 0.450 RESID 211 (L): N 122.955 122.955 123.591 -0.636 RESID 211 (L): C 179.156 179.156 179.125 0.031 RESID 211 (L): CA 57.708 57.708 58.652 -0.944 RESID 211 (L): CB 40.105 40.105 41.621 -1.516 RESID 211 (L): H 8.744 8.744 8.735 0.009 RESID 212 (E): N 117.895 117.895 119.267 -1.372 RESID 212 (E): C 179.562 179.562 178.816 0.746 RESID 212 (E): CA 59.890 59.890 59.728 0.162 RESID 212 (E): CB 28.175 28.175 29.253 -1.078 RESID 212 (E): H 8.475 8.475 8.813 -0.338 RESID 213 (E): N 120.952 120.952 119.722 1.230 RESID 213 (E): C 180.145 180.145 179.196 0.949 RESID 213 (E): CA 58.972 58.972 59.088 -0.116 RESID 213 (E): CB 28.702 28.702 29.521 -0.819 RESID 213 (E): H 7.697 7.697 7.588 0.109 RESID 214 (M): N 120.336 120.336 119.137 1.199 RESID 214 (M): C 177.479 177.479 178.438 -0.959 RESID 214 (M): CA 59.799 59.799 59.777 0.022 RESID 214 (M): CB 32.189 32.189 32.697 -0.508 RESID 214 (M): H 8.425 8.425 8.415 0.010 RESID 215 (M): N 117.288 117.288 119.230 -1.942 RESID 215 (M): C 179.727 179.727 178.218 1.509 RESID 215 (M): CA 58.940 58.940 58.525 0.415 RESID 215 (M): CB 31.779 31.779 31.975 -0.196 RESID 215 (M): H 8.724 8.724 8.430 0.294 RESID 216 (T): N 117.071 117.071 115.651 1.420 RESID 216 (T): C 176.723 176.723 177.130 -0.407 RESID 216 (T): CA 66.075 66.075 66.466 -0.391 RESID 216 (T): CB 68.086 68.086 68.464 -0.378 RESID 216 (T): H 8.249 8.249 7.979 0.270 RESID 217 (A): N 123.326 123.326 124.355 -1.029 RESID 217 (A): C 179.598 179.598 178.624 0.974 RESID 217 (A): CA 54.428 54.428 54.516 -0.088 RESID 217 (A): CB 18.026 18.026 18.435 -0.409 RESID 217 (A): H 7.888 7.888 8.127 -0.239 RESID 218 (C): N 111.345 111.345 115.953 -4.608 RESID 218 (C): C 175.569 175.569 174.207 1.362 RESID 218 (C): CA 59.945 59.945 58.316 1.629 RESID 218 (C): CB 27.627 27.627 27.482 0.145 RESID 218 (C): H 7.323 7.323 7.665 -0.342 RESID 219 (Q): N 122.489 122.489 121.959 0.530 RESID 219 (Q): C 176.515 176.515 176.578 -0.063 RESID 219 (Q): CA 57.867 57.867 57.427 0.440 RESID 219 (Q): CB 27.685 27.685 28.943 -1.258 RESID 219 (Q): H 7.449 7.449 7.497 -0.048 RESID 220 (G): N 109.961 109.961 113.382 -3.421 RESID 220 (G): C 174.537 174.537 173.822 0.715 RESID 220 (G): CA 44.908 44.908 45.396 -0.488 RESID 220 (G): H 8.537 8.537 8.650 -0.113 N HA C CA CB H RESID 3 (V): 0.708 ----- -0.287 -0.486 -0.952 -0.199 RESID 4 (Q): 1.011 ----- 0.678 0.036 0.230 -0.202 RESID 5 (N): 3.368 ----- -0.449 -2.596 -1.487 0.064 RESID 6 (L): -4.780 ----- 1.214 -0.004 -1.337 -0.545 RESID 7 (Q): -0.706 ----- -0.311 0.170 -0.058 -0.588 RESID 8 (G): 0.916 ----- 0.032 -0.125 ----- 0.469 RESID 9 (Q): 1.118 ----- -0.618 -1.049 -0.396 -0.247 RESID 10 (M): 0.114 ----- 0.385 -0.668 -1.070 -0.173 RESID 11 (V): -2.960 ----- -0.801 -0.634 -1.217 0.011 RESID 12 (H): 2.260 ----- ----- 2.861 1.771 1.033 RESID 13 (Q): 1.446 ----- -0.647 -0.784 0.812 -0.235 RESID 14 (A): -3.354 ----- 0.060 -0.598 -1.539 -0.140 RESID 15 (I): -0.021 ----- -1.971 0.038 -0.332 -0.241 RESID 16 (S): 2.002 ----- -0.153 -1.563 -0.448 0.234 RESID 17 (P): ----- ----- 0.461 -0.610 -0.590 ----- RESID 18 (R): -1.212 ----- 1.279 -0.116 -0.579 -0.620 RESID 19 (T): 3.691 ----- -0.932 -0.120 -0.399 -0.183 RESID 20 (L): -0.887 ----- -0.995 -0.143 -0.900 -0.536 RESID 21 (N): -1.016 ----- 0.154 -0.554 -0.754 0.203 RESID 22 (A): -0.890 ----- ----- -0.687 -0.702 -0.282 RESID 23 (W): ----- ----- -2.017 -2.049 ----- ----- RESID 24 (V): 3.019 ----- 0.676 1.022 -0.328 0.085 RESID 25 (K): -2.878 ----- 0.203 -1.177 -1.683 0.218 RESID 26 (V): ----- ----- -0.548 -1.155 ----- ----- RESID 27 (V): 1.275 ----- 1.497 -1.002 ----- -0.119 RESID 28 (E): 1.377 ----- -0.549 -0.585 -0.425 0.713 RESID 29 (E): -3.061 ----- -0.337 0.191 -0.303 -0.024 RESID 30 (K): -4.949 ----- 1.050 0.788 0.915 -0.039 RESID 31 (A): 0.509 ----- -2.763 -1.613 -1.893 0.536 RESID 32 (F): -2.856 ----- 0.104 1.840 -1.036 -0.738 RESID 33 (S): -3.149 ----- -1.303 0.320 -1.452 -0.454 RESID 34 (P): ----- ----- 0.578 0.642 -0.930 ----- RESID 35 (E): -0.942 ----- -0.927 -0.575 -0.315 0.872 RESID 36 (V): -2.197 ----- -1.226 -1.555 -0.506 0.179 RESID 37 (I): -1.104 ----- 0.329 0.896 -0.900 -0.159 RESID 38 (P): ----- ----- 1.154 -0.944 -1.880 ----- RESID 39 (M): -0.680 ----- -0.970 0.014 -0.628 -0.553 RESID 40 (F): -0.022 ----- 1.737 0.176 -1.199 -0.114 RESID 41 (S): -0.989 ----- -0.246 0.825 ----- 0.200 RESID 42 (A): -2.872 ----- -0.010 -0.254 -1.242 0.110 RESID 43 (L): ----- ----- -1.032 -0.911 ----- ----- RESID 44 (S): -0.425 ----- 0.364 -0.572 -0.601 -0.300 RESID 45 (E): 2.564 ----- 0.864 -0.319 -0.878 -0.105 RESID 46 (G): 4.371 ----- 0.168 0.291 ----- 0.433 RESID 47 (A): -4.560 ----- 1.144 0.694 -0.080 -0.065 RESID 48 (T): -6.569 ----- 0.108 -1.062 0.374 0.642 RESID 49 (P): ----- ----- -1.662 0.481 -1.886 ----- RESID 50 (Q): -0.829 ----- 1.044 0.543 -0.237 0.308 RESID 51 (D): 0.325 ----- -0.748 0.035 0.179 0.301 RESID 52 (L): 0.214 ----- -0.151 -0.346 -2.366 -0.297 RESID 53 (N): 0.720 ----- 0.296 -0.068 -1.290 0.213 RESID 54 (T): 1.673 ----- 0.421 0.074 -1.010 0.281 RESID 55 (M): 0.351 ----- 0.117 2.055 0.234 -0.115 RESID 56 (L): -0.240 ----- -0.334 -0.266 -1.277 0.445 RESID 57 (N): -1.665 ----- -1.059 -1.295 -0.944 -0.253 RESID 58 (T): -2.678 ----- -0.766 -1.312 -0.157 -0.254 RESID 59 (V): 4.489 ----- -0.738 2.013 -1.005 -0.245 RESID 60 (G): 2.220 ----- -0.781 -2.379 ----- 0.706 RESID 61 (G): 0.464 ----- -1.436 -1.064 ----- -0.124 RESID 62 (H): -3.756 ----- ----- -0.582 -0.114 0.510 RESID 63 (Q): -5.474 ----- 1.709 0.850 -1.316 0.327 RESID 64 (A): -0.761 ----- 1.234 0.210 -1.089 0.170 RESID 65 (A): 0.020 ----- -0.304 -0.439 -1.076 -0.345 RESID 66 (M): -2.876 ----- 0.996 -1.995 -2.287 -0.176 RESID 67 (Q): 2.287 ----- -0.274 -0.617 -1.770 -0.088 RESID 68 (M): 0.375 ----- 0.958 -0.991 -0.815 -0.158 RESID 69 (L): 3.371 ----- -0.349 0.533 -0.528 -0.098 RESID 70 (K): -0.570 ----- 0.202 -0.611 -1.499 0.004 RESID 71 (E): 1.415 ----- 0.029 -0.072 -0.763 0.216 RESID 72 (T): 0.352 ----- -0.846 -0.181 -0.421 0.044 RESID 73 (I): 0.338 ----- -0.926 -0.550 -0.816 -0.439 RESID 74 (N): -0.749 ----- 1.079 -0.483 -0.682 -0.475 RESID 75 (E): 1.495 ----- 0.852 -0.533 -1.217 0.041 RESID 76 (E): 1.266 ----- 1.090 -0.668 -2.463 -0.040 RESID 77 (A): 3.152 ----- -0.273 -0.695 -1.576 0.275 RESID 78 (A): -0.937 ----- 1.973 -0.480 -1.516 -0.264 RESID 79 (E): 1.644 ----- 0.392 -0.377 -1.293 0.048 RESID 80 (W): -0.245 ----- 1.705 0.337 -0.680 -0.267 RESID 81 (D): 1.653 ----- 0.072 -0.120 -0.908 0.059 RESID 82 (R): 1.681 ----- -0.038 0.155 -0.773 0.466 RESID 83 (L): -0.395 ----- 0.167 -0.930 -1.212 -0.165 RESID 84 (H): 1.125 ----- ----- -0.015 -1.933 -0.283 RESID 85 (P): ----- ----- 0.950 0.159 -1.333 ----- RESID 86 (V): -0.745 ----- 0.143 -1.717 0.124 -0.085 RESID 87 (H): -0.007 ----- ----- 0.328 -1.515 0.309 RESID 88 (A): 0.366 ----- -0.144 -0.905 -0.715 -0.165 RESID 89 (G): 0.534 ----- -1.705 -0.157 ----- -0.244 RESID 90 (P): ----- ----- 0.686 -0.479 -1.352 ----- RESID 91 (I): 4.485 ----- 0.285 -0.731 -1.110 0.196 RESID 92 (A): 0.874 ----- -2.252 -0.562 -1.237 -0.194 RESID 93 (P): ----- ----- 1.058 -0.952 -1.251 ----- RESID 94 (G): 8.209 ----- 0.385 0.114 ----- 0.557 RESID 95 (Q): 1.116 ----- -0.062 -0.455 -1.957 -0.013 RESID 96 (M): 2.352 ----- 0.076 0.289 -0.430 0.122 RESID 97 (R): -0.780 ----- -1.221 -1.550 -2.205 0.097 RESID 98 (E): -2.361 ----- -0.732 -1.104 -0.963 -0.109 RESID 99 (P): ----- ----- 0.553 0.259 ----- ----- RESID 100 (R): 1.389 ----- 0.059 -2.786 -2.522 1.180 RESID 101 (G): 8.538 ----- -0.008 0.426 ----- 2.352 RESID 102 (S): -0.592 ----- 0.692 -0.502 -1.126 0.600 RESID 103 (D): 0.332 ----- 1.890 -0.680 0.142 -0.058 RESID 104 (I): 7.225 ----- -3.678 1.132 -1.583 -0.036 RESID 105 (A): -5.498 ----- -0.346 -1.468 -1.548 -0.584 RESID 106 (G): -4.265 ----- -1.751 -0.795 ----- -0.327 RESID 107 (T): -1.475 ----- 1.336 -1.524 -0.778 0.224 RESID 108 (T): -5.888 ----- -0.372 -0.667 -0.754 -0.493 RESID 109 (S): -3.855 ----- 0.280 -2.938 0.103 -0.571 RESID 110 (T): 0.486 ----- 0.388 -1.356 0.453 0.571 RESID 111 (L): -1.300 ----- -0.202 -0.540 -1.086 0.106 RESID 112 (Q): -0.985 ----- 1.187 -0.322 -0.856 -0.532 RESID 113 (E): 1.870 ----- -1.376 -0.576 -0.693 -0.058 RESID 114 (Q): -1.369 ----- -0.535 0.199 -1.966 -0.263 RESID 115 (I): -1.527 ----- 1.371 0.188 -0.307 -0.081 RESID 116 (G): 3.240 ----- -0.329 -0.142 ----- -0.092 RESID 117 (W): -0.693 ----- 0.619 2.458 -2.566 0.276 RESID 118 (M): -1.659 ----- 0.106 0.699 1.612 0.039 RESID 119 (T): -3.307 ----- -0.887 -0.935 0.069 0.042 RESID 120 (H): -0.027 ----- ----- -0.105 -2.907 -0.596 RESID 121 (N): 0.375 ----- -0.631 -1.308 1.217 -0.050 RESID 123 (P): ----- ----- 1.160 0.888 -0.393 ----- RESID 124 (I): 0.837 ----- 1.459 1.513 -0.710 -0.486 RESID 125 (P): ----- ----- -0.258 0.288 -2.195 ----- RESID 126 (V): -2.375 ----- -0.593 -0.338 -0.602 0.854 RESID 127 (G): -2.264 ----- -1.184 -0.566 ----- -0.978 RESID 128 (E): -0.276 ----- 0.502 -1.018 -0.648 -0.057 RESID 129 (I): 1.092 ----- -1.160 -0.260 -0.623 -0.066 RESID 130 (Y): -2.214 ----- 1.251 -3.893 -1.852 -0.429 RESID 131 (K): -2.682 ----- -0.906 0.268 -1.041 0.116 RESID 132 (R): -1.651 ----- 0.788 -0.532 -1.884 -0.442 RESID 133 (W): 3.719 ----- -0.585 -0.567 0.025 0.189 RESID 134 (I): -0.788 ----- -0.080 -0.790 -0.583 0.480 RESID 135 (I): 1.522 ----- 0.363 0.326 -1.097 0.546 RESID 136 (L): 1.327 ----- 1.562 0.790 -0.356 -0.076 RESID 137 (G): 1.378 ----- -0.804 -0.108 ----- 0.074 RESID 138 (L): 0.753 ----- -0.042 -0.362 -0.654 1.012 RESID 139 (N): 0.161 ----- 0.303 -0.469 0.412 0.237 RESID 140 (K): -1.513 ----- 0.153 0.189 -0.818 -0.108 RESID 141 (I): 0.954 ----- -0.035 -0.495 -0.817 -0.095 RESID 142 (V): 0.676 ----- 1.873 -0.452 -0.784 0.230 RESID 143 (R): 1.326 ----- -1.153 0.272 -0.839 -0.425 RESID 144 (M): -0.033 ----- ----- 0.287 -0.496 -0.100 RESID 150 (I): ----- ----- -1.665 -6.506 ----- ----- RESID 151 (L): 1.128 ----- 1.691 0.161 -1.426 0.172 RESID 152 (D): -0.470 ----- ----- 1.359 -3.720 -0.117 RESID 154 (R): ----- ----- 0.063 -0.650 -1.575 ----- RESID 155 (Q): 1.072 ----- 1.981 -0.520 -3.220 0.029 RESID 156 (G): 4.274 ----- -1.551 1.580 ----- 1.288 RESID 157 (P): ----- ----- -0.161 0.579 ----- ----- RESID 158 (K): -0.004 ----- -0.079 -1.494 -1.480 0.495 RESID 159 (E): 3.834 ----- -0.288 -0.414 0.754 -0.605 RESID 160 (P): ----- ----- 0.466 -0.184 -0.567 ----- RESID 161 (F): 3.638 ----- -0.251 0.610 -1.335 0.215 RESID 162 (R): -1.827 ----- -0.418 0.100 -0.066 0.448 RESID 163 (D): -1.526 ----- 0.157 -0.337 -1.171 -0.860 RESID 164 (Y): 2.340 ----- -0.856 -2.077 -0.644 -0.165 RESID 165 (V): 1.383 ----- 0.105 -0.630 -0.527 0.305 RESID 166 (D): -0.610 ----- 0.349 0.003 -0.197 -0.262 RESID 167 (R): 0.086 ----- 0.346 0.310 -0.915 -0.080 RESID 168 (F): 2.908 ----- ----- 0.261 ----- 0.326 RESID 193 (N): ----- ----- 1.194 0.243 -2.069 ----- RESID 194 (A): 2.657 ----- -0.321 -0.791 -1.795 -0.235 RESID 195 (N): 1.901 ----- -2.347 -1.047 -2.916 0.733 RESID 196 (P): ----- ----- 0.770 0.246 -0.611 ----- RESID 197 (D): -0.981 ----- 1.033 0.540 -0.367 -1.387 RESID 198 (C): -2.682 ----- 0.443 1.576 -0.769 0.319 RESID 199 (K): 0.989 ----- -0.230 0.716 -1.002 0.839 RESID 200 (T): 0.349 ----- -0.123 0.867 0.152 -0.213 RESID 201 (I): 1.732 ----- 0.294 -0.233 -0.549 -0.331 RESID 202 (L): -1.188 ----- 1.598 -0.633 -0.489 -0.095 RESID 203 (K): -0.035 ----- 1.365 0.824 -1.524 -0.056 RESID 204 (A): -0.394 ----- 1.232 1.208 -1.765 -0.296 RESID 205 (L): -1.574 ----- 0.991 1.777 -1.400 0.167 RESID 206 (G): -2.525 ----- -3.272 -0.410 ----- -1.005 RESID 207 (P): ----- ----- 0.635 -0.900 -1.159 ----- RESID 208 (G): 3.391 ----- 1.054 0.477 ----- 0.400 RESID 209 (A): -2.181 ----- 0.122 -0.207 -0.683 -0.744 RESID 210 (T): -0.864 ----- -0.267 -0.820 0.595 0.450 RESID 211 (L): -0.636 ----- 0.031 -0.944 -1.516 0.009 RESID 212 (E): -1.372 ----- 0.746 0.162 -1.078 -0.338 RESID 213 (E): 1.230 ----- 0.949 -0.116 -0.819 0.109 RESID 214 (M): 1.199 ----- -0.959 0.022 -0.508 0.010 RESID 215 (M): -1.942 ----- 1.509 0.415 -0.196 0.294 RESID 216 (T): 1.420 ----- -0.407 -0.391 -0.378 0.270 RESID 217 (A): -1.029 ----- 0.974 -0.088 -0.409 -0.239 RESID 218 (C): -4.608 ----- 1.362 1.629 0.145 -0.342 RESID 219 (Q): 0.530 ----- -0.063 0.440 -1.258 -0.048 RESID 220 (G): -3.421 ----- 0.715 -0.488 ----- -0.113 DATA CS_STAT_INFO N RMS: 2.428 ppm Count: 168 Average Difference: 0.010 +/- 2.435 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.006 ppm Count: 179 Average Difference: -0.031 +/- 1.008 ppm DATA CS_STAT_INFO CA RMS: 1.077 ppm Count: 188 Average Difference: 0.273 +/- 1.045 ppm DATA CS_STAT_INFO CB RMS: 1.259 ppm Count: 164 Average Difference: 0.909 +/- 0.875 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 168 Average Difference: -0.012 +/- 0.451 ppm ############################################################################ For conformer 64: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 116.938 4.859 RESID 2 (I): C 175.076 175.076 174.664 0.412 RESID 2 (I): CA 60.065 60.065 59.771 0.294 RESID 2 (I): CB 36.922 36.922 41.266 -4.344 RESID 2 (I): H 8.833 8.833 8.034 0.799 RESID 3 (V): N 123.386 123.386 123.641 -0.255 RESID 3 (V): C 173.600 173.600 173.810 -0.210 RESID 3 (V): CA 58.889 58.889 60.589 -1.700 RESID 3 (V): CB 34.329 34.329 36.607 -2.278 RESID 3 (V): H 8.866 8.866 8.958 -0.092 RESID 4 (Q): N 122.509 122.509 122.013 0.496 RESID 4 (Q): C 176.878 176.878 175.672 1.206 RESID 4 (Q): CA 54.598 54.598 54.170 0.428 RESID 4 (Q): CB 29.830 29.830 29.872 -0.042 RESID 4 (Q): H 8.295 8.295 8.472 -0.176 RESID 5 (N): N 124.919 124.919 121.945 2.974 RESID 5 (N): C 177.265 177.265 177.092 0.173 RESID 5 (N): CA 50.735 50.735 52.574 -1.839 RESID 5 (N): CB 38.044 38.044 38.959 -0.915 RESID 5 (N): H 8.826 8.826 8.949 -0.123 RESID 6 (L): N 119.054 119.054 121.490 -2.436 RESID 6 (L): C 178.117 178.117 177.945 0.172 RESID 6 (L): CA 57.091 57.091 57.289 -0.198 RESID 6 (L): CB 40.486 40.486 40.955 -0.469 RESID 6 (L): H 8.122 8.122 8.699 -0.577 RESID 7 (Q): N 116.418 116.418 116.638 -0.220 RESID 7 (Q): C 176.219 176.219 176.345 -0.126 RESID 7 (Q): CA 55.744 55.744 55.411 0.333 RESID 7 (Q): CB 27.704 27.704 28.887 -1.183 RESID 7 (Q): H 7.508 7.508 8.131 -0.623 RESID 8 (G): N 108.195 108.195 107.031 1.164 RESID 8 (G): C 174.173 174.173 173.945 0.228 RESID 8 (G): CA 44.989 44.989 45.153 -0.164 RESID 8 (G): H 8.030 8.030 7.658 0.372 RESID 9 (Q): N 120.479 120.479 119.307 1.172 RESID 9 (Q): C 175.131 175.131 175.531 -0.400 RESID 9 (Q): CA 53.889 53.889 55.168 -1.279 RESID 9 (Q): CB 28.735 28.735 29.258 -0.523 RESID 9 (Q): H 7.856 7.856 8.029 -0.173 RESID 10 (M): N 121.290 121.290 122.800 -1.510 RESID 10 (M): C 175.928 175.928 176.576 -0.648 RESID 10 (M): CA 53.759 53.759 54.303 -0.545 RESID 10 (M): CB 30.347 30.347 30.953 -0.606 RESID 10 (M): H 8.403 8.403 8.651 -0.248 RESID 11 (V): N 120.364 120.364 118.638 1.726 RESID 11 (V): C 174.208 174.208 174.426 -0.218 RESID 11 (V): CA 59.235 59.235 59.251 -0.016 RESID 11 (V): CB 34.606 34.606 35.266 -0.659 RESID 11 (V): H 9.036 9.036 8.959 0.077 RESID 12 (H): N 121.877 121.877 121.396 0.481 RESID 12 (H): CA 56.827 56.827 55.798 1.029 RESID 12 (H): CB 31.713 31.713 30.864 0.848 RESID 12 (H): H 8.642 8.642 8.621 0.021 RESID 13 (Q): N 126.102 126.102 127.533 -1.431 RESID 13 (Q): C 173.703 173.703 174.215 -0.512 RESID 13 (Q): CA 53.626 53.626 54.106 -0.480 RESID 13 (Q): CB 31.524 31.524 30.835 0.689 RESID 13 (Q): H 7.905 7.905 7.866 0.039 RESID 14 (A): N 125.798 125.798 126.773 -0.975 RESID 14 (A): C 178.115 178.115 177.808 0.307 RESID 14 (A): CA 51.739 51.739 52.124 -0.385 RESID 14 (A): CB 18.009 18.009 19.622 -1.613 RESID 14 (A): H 8.248 8.248 8.237 0.011 RESID 15 (I): N 121.853 121.853 122.708 -0.855 RESID 15 (I): C 174.670 174.670 176.633 -1.963 RESID 15 (I): CA 61.604 61.604 61.687 -0.083 RESID 15 (I): CB 37.613 37.613 38.257 -0.644 RESID 15 (I): H 8.207 8.207 8.479 -0.272 RESID 16 (S): N 123.681 123.681 122.836 0.845 RESID 16 (S): C 174.298 174.298 174.615 -0.317 RESID 16 (S): CA 55.823 55.823 56.478 -0.655 RESID 16 (S): CB 63.057 63.057 64.166 -1.109 RESID 16 (S): H 8.391 8.391 8.436 -0.045 RESID 17 (P): C 178.827 178.827 177.935 0.892 RESID 17 (P): CA 65.038 65.038 65.082 -0.044 RESID 17 (P): CB 31.142 31.142 31.773 -0.631 RESID 18 (R): N 116.467 116.467 116.252 0.215 RESID 18 (R): C 179.351 179.351 178.557 0.794 RESID 18 (R): CA 58.853 58.853 58.442 0.411 RESID 18 (R): CB 28.926 28.926 29.429 -0.503 RESID 18 (R): H 7.914 7.914 7.681 0.233 RESID 19 (T): N 119.838 119.838 118.659 1.179 RESID 19 (T): C 175.796 175.796 176.544 -0.748 RESID 19 (T): CA 65.919 65.919 66.574 -0.655 RESID 19 (T): CB 67.762 67.762 68.621 -0.859 RESID 19 (T): H 7.620 7.620 7.277 0.343 RESID 20 (L): N 121.383 121.383 122.549 -1.166 RESID 20 (L): C 178.591 178.591 178.387 0.204 RESID 20 (L): CA 57.802 57.802 58.286 -0.484 RESID 20 (L): CB 40.426 40.426 42.007 -1.581 RESID 20 (L): H 7.963 7.963 8.444 -0.481 RESID 21 (N): N 116.284 116.284 117.589 -1.305 RESID 21 (N): C 177.526 177.526 177.681 -0.155 RESID 21 (N): CA 55.679 55.679 56.736 -1.058 RESID 21 (N): CB 37.657 37.657 38.204 -0.547 RESID 21 (N): H 8.518 8.518 8.374 0.144 RESID 22 (A): N 122.464 122.464 123.739 -1.275 RESID 22 (A): CA 54.486 54.486 55.110 -0.624 RESID 22 (A): CB 17.409 17.409 18.119 -0.709 RESID 22 (A): H 7.686 7.686 8.036 -0.350 RESID 23 (W): C 175.906 175.906 177.992 -2.086 RESID 23 (W): CA 58.118 58.118 59.992 -1.874 RESID 24 (V): N 118.364 118.364 119.847 -1.483 RESID 24 (V): C 178.306 178.306 177.613 0.693 RESID 24 (V): CA 66.121 66.121 64.635 1.486 RESID 24 (V): CB 30.675 30.675 31.253 -0.578 RESID 24 (V): H 8.211 8.211 8.160 0.051 RESID 25 (K): N 118.058 118.058 120.990 -2.932 RESID 25 (K): C 178.704 178.704 178.785 -0.081 RESID 25 (K): CA 58.386 58.386 59.512 -1.126 RESID 25 (K): CB 30.792 30.792 32.313 -1.521 RESID 25 (K): H 7.664 7.664 7.532 0.132 RESID 26 (V): C 177.469 177.469 178.026 -0.557 RESID 26 (V): CA 65.601 65.601 66.641 -1.040 RESID 27 (V): N 120.450 120.450 118.883 1.567 RESID 27 (V): C 179.017 179.017 177.344 1.673 RESID 27 (V): CA 65.332 65.332 66.026 -0.694 RESID 27 (V): H 7.267 7.267 7.353 -0.086 RESID 28 (E): N 120.013 120.013 118.950 1.063 RESID 28 (E): C 178.548 178.548 179.251 -0.703 RESID 28 (E): CA 58.829 58.829 59.298 -0.469 RESID 28 (E): CB 28.996 28.996 29.523 -0.527 RESID 28 (E): H 8.152 8.152 7.536 0.616 RESID 29 (E): N 116.341 116.341 118.214 -1.873 RESID 29 (E): C 178.425 178.425 178.616 -0.191 RESID 29 (E): CA 58.074 58.074 58.054 0.020 RESID 29 (E): CB 29.963 29.963 30.431 -0.468 RESID 29 (E): H 8.016 8.016 8.011 0.005 RESID 30 (K): N 115.917 115.917 119.485 -3.568 RESID 30 (K): C 176.723 176.723 175.667 1.056 RESID 30 (K): CA 54.979 54.979 54.058 0.921 RESID 30 (K): CB 31.428 31.428 29.923 1.505 RESID 30 (K): H 8.305 8.305 8.251 0.054 RESID 31 (A): N 123.568 123.568 123.328 0.240 RESID 31 (A): C 174.002 174.002 176.663 -2.661 RESID 31 (A): CA 52.659 52.659 54.419 -1.760 RESID 31 (A): CB 16.561 16.561 18.456 -1.895 RESID 31 (A): H 7.776 7.776 7.261 0.515 RESID 32 (F): N 113.734 113.734 116.915 -3.181 RESID 32 (F): C 174.655 174.655 174.529 0.126 RESID 32 (F): CA 57.609 57.609 55.922 1.687 RESID 32 (F): CB 36.684 36.684 38.097 -1.413 RESID 32 (F): H 7.165 7.165 8.113 -0.948 RESID 33 (S): N 114.771 114.771 119.026 -4.255 RESID 33 (S): C 173.330 173.330 174.237 -0.907 RESID 33 (S): CA 56.575 56.575 57.886 -1.311 RESID 33 (S): CB 62.710 62.710 63.034 -0.324 RESID 33 (S): H 7.103 7.103 7.586 -0.483 RESID 34 (P): C 178.587 178.587 178.622 -0.035 RESID 34 (P): CA 65.758 65.758 65.435 0.323 RESID 34 (P): CB 30.853 30.853 31.924 -1.071 RESID 35 (E): N 116.146 116.146 117.538 -1.392 RESID 35 (E): C 177.344 177.344 178.408 -1.064 RESID 35 (E): CA 58.325 58.325 59.005 -0.680 RESID 35 (E): CB 28.896 28.896 28.916 -0.021 RESID 35 (E): H 8.524 8.524 8.763 -0.239 RESID 36 (V): N 117.234 117.234 119.346 -2.112 RESID 36 (V): C 176.812 176.812 177.892 -1.080 RESID 36 (V): CA 64.662 64.662 66.367 -1.705 RESID 36 (V): CB 30.815 30.815 31.432 -0.617 RESID 36 (V): H 8.182 8.182 7.960 0.222 RESID 37 (I): N 119.576 119.576 120.523 -0.947 RESID 37 (I): C 175.364 175.364 174.957 0.407 RESID 37 (I): CA 67.294 67.294 67.272 0.022 RESID 37 (I): CB 34.073 34.073 35.475 -1.402 RESID 37 (I): H 7.438 7.438 7.533 -0.095 RESID 38 (P): C 180.208 180.208 179.053 1.155 RESID 38 (P): CA 64.949 64.949 65.945 -0.997 RESID 38 (P): CB 29.647 29.647 31.587 -1.940 RESID 39 (M): N 116.366 116.366 116.612 -0.246 RESID 39 (M): C 177.328 177.328 178.331 -1.003 RESID 39 (M): CA 57.774 57.774 57.360 0.414 RESID 39 (M): CB 31.107 31.107 31.611 -0.504 RESID 39 (M): H 7.018 7.018 7.530 -0.512 RESID 40 (F): N 120.980 120.980 121.108 -0.128 RESID 40 (F): C 178.739 178.739 177.263 1.476 RESID 40 (F): CA 61.458 61.458 61.913 -0.455 RESID 40 (F): CB 37.615 37.615 38.920 -1.305 RESID 40 (F): H 8.748 8.748 8.966 -0.218 RESID 41 (S): N 114.837 114.837 115.990 -1.153 RESID 41 (S): C 175.784 175.784 176.573 -0.789 RESID 41 (S): CA 61.979 61.979 61.445 0.534 RESID 41 (S): H 8.327 8.327 8.116 0.211 RESID 42 (A): N 122.409 122.409 125.415 -3.006 RESID 42 (A): C 180.423 180.423 180.321 0.102 RESID 42 (A): CA 54.191 54.191 54.545 -0.354 RESID 42 (A): CB 17.418 17.418 18.623 -1.205 RESID 42 (A): H 7.703 7.703 7.555 0.148 RESID 43 (L): C 176.663 176.663 178.325 -1.662 RESID 43 (L): CA 55.701 55.701 56.920 -1.220 RESID 44 (S): N 109.630 109.630 111.639 -2.009 RESID 44 (S): C 174.789 174.789 174.563 0.226 RESID 44 (S): CA 57.060 57.060 57.274 -0.214 RESID 44 (S): CB 62.801 62.801 62.866 -0.065 RESID 44 (S): H 7.083 7.083 7.550 -0.467 RESID 45 (E): N 125.573 125.573 123.874 1.699 RESID 45 (E): C 178.209 178.209 177.687 0.522 RESID 45 (E): CA 57.828 57.828 57.962 -0.134 RESID 45 (E): CB 28.286 28.286 29.267 -0.981 RESID 45 (E): H 7.005 7.005 7.202 -0.197 RESID 46 (G): N 115.883 115.883 110.550 5.333 RESID 46 (G): C 174.335 174.335 173.815 0.520 RESID 46 (G): CA 45.438 45.438 45.454 -0.016 RESID 46 (G): H 9.218 9.218 8.580 0.638 RESID 47 (A): N 120.289 120.289 124.546 -4.257 RESID 47 (A): C 178.457 178.457 177.216 1.241 RESID 47 (A): CA 52.699 52.699 52.020 0.679 RESID 47 (A): CB 19.300 19.300 19.389 -0.089 RESID 47 (A): H 7.425 7.425 7.452 -0.027 RESID 48 (T): N 109.456 109.456 115.548 -6.092 RESID 48 (T): C 174.625 174.625 174.636 -0.011 RESID 48 (T): CA 59.497 59.497 59.587 -0.090 RESID 48 (T): CB 68.913 68.913 68.778 0.134 RESID 48 (T): H 8.714 8.714 8.086 0.628 RESID 49 (P): C 176.943 176.943 178.437 -1.494 RESID 49 (P): CA 66.751 66.751 66.237 0.514 RESID 49 (P): CB 29.736 29.736 31.551 -1.815 RESID 50 (Q): N 116.430 116.430 117.412 -0.982 RESID 50 (Q): C 178.919 178.919 177.801 1.118 RESID 50 (Q): CA 59.693 59.693 58.998 0.695 RESID 50 (Q): CB 28.084 28.084 27.966 0.118 RESID 50 (Q): H 8.343 8.343 8.425 -0.082 RESID 51 (D): N 120.777 120.777 120.661 0.116 RESID 51 (D): C 178.224 178.224 179.083 -0.859 RESID 51 (D): CA 57.243 57.243 57.351 -0.108 RESID 51 (D): CB 40.659 40.659 40.470 0.189 RESID 51 (D): H 7.911 7.911 7.696 0.215 RESID 52 (L): N 120.348 120.348 119.337 1.011 RESID 52 (L): C 178.982 178.982 178.909 0.073 RESID 52 (L): CA 57.719 57.719 57.993 -0.274 RESID 52 (L): CB 39.370 39.370 41.783 -2.413 RESID 52 (L): H 8.047 8.047 8.385 -0.338 RESID 53 (N): N 118.184 118.184 116.987 1.197 RESID 53 (N): C 178.149 178.149 177.518 0.631 RESID 53 (N): CA 56.040 56.040 55.931 0.109 RESID 53 (N): CB 36.716 36.716 37.358 -0.643 RESID 53 (N): H 8.598 8.598 8.405 0.193 RESID 54 (T): N 120.221 120.221 118.348 1.873 RESID 54 (T): C 177.093 177.093 176.645 0.448 RESID 54 (T): CA 66.747 66.747 66.757 -0.009 RESID 54 (T): CB 67.605 67.605 68.601 -0.996 RESID 54 (T): H 8.376 8.376 8.002 0.374 RESID 55 (M): N 120.351 120.351 119.770 0.581 RESID 55 (M): C 179.471 179.471 179.295 0.176 RESID 55 (M): CA 59.922 59.922 57.808 2.114 RESID 55 (M): CB 32.091 32.091 31.425 0.666 RESID 55 (M): H 7.899 7.899 8.061 -0.162 RESID 56 (L): N 121.056 121.056 119.955 1.101 RESID 56 (L): C 178.977 178.977 179.651 -0.674 RESID 56 (L): CA 57.792 57.792 57.467 0.325 RESID 56 (L): CB 40.223 40.223 41.404 -1.181 RESID 56 (L): H 8.531 8.531 8.046 0.485 RESID 57 (N): N 116.462 116.462 118.175 -1.713 RESID 57 (N): C 177.102 177.102 178.184 -1.082 RESID 57 (N): CA 54.773 54.773 56.088 -1.315 RESID 57 (N): CB 37.592 37.592 38.447 -0.855 RESID 57 (N): H 8.376 8.376 8.615 -0.239 RESID 58 (T): N 111.759 111.759 115.240 -3.481 RESID 58 (T): C 174.958 174.958 175.601 -0.643 RESID 58 (T): CA 63.640 63.640 65.371 -1.732 RESID 58 (T): CB 69.069 69.069 69.384 -0.315 RESID 58 (T): H 7.485 7.485 7.761 -0.276 RESID 59 (V): N 120.111 120.111 115.156 4.955 RESID 59 (V): C 175.994 175.994 176.759 -0.765 RESID 59 (V): CA 62.564 62.564 60.645 1.919 RESID 59 (V): CB 30.523 30.523 31.518 -0.995 RESID 59 (V): H 7.304 7.304 7.576 -0.272 RESID 60 (G): N 113.268 113.268 111.066 2.202 RESID 60 (G): C 174.472 174.472 175.272 -0.800 RESID 60 (G): CA 44.892 44.892 47.325 -2.433 RESID 60 (G): H 8.192 8.192 7.520 0.672 RESID 61 (G): N 108.982 108.982 108.578 0.404 RESID 61 (G): C 173.931 173.931 175.439 -1.508 RESID 61 (G): CA 44.891 44.891 46.006 -1.115 RESID 61 (G): H 8.208 8.208 8.410 -0.202 RESID 62 (H): N 119.366 119.366 121.890 -2.524 RESID 62 (H): CA 55.375 55.375 55.867 -0.492 RESID 62 (H): CB 28.338 28.338 27.893 0.445 RESID 62 (H): H 8.250 8.250 7.796 0.454 RESID 63 (Q): N 120.109 120.109 126.010 -5.901 RESID 63 (Q): C 178.616 178.616 177.206 1.410 RESID 63 (Q): CA 60.120 60.120 59.695 0.425 RESID 63 (Q): CB 27.520 27.520 28.931 -1.411 RESID 63 (Q): H 8.314 8.314 7.971 0.343 RESID 64 (A): N 122.074 122.074 121.871 0.203 RESID 64 (A): C 180.645 180.645 179.133 1.512 RESID 64 (A): CA 54.781 54.781 54.824 -0.043 RESID 64 (A): CB 16.830 16.830 17.858 -1.028 RESID 64 (A): H 8.641 8.641 8.600 0.041 RESID 65 (A): N 122.037 122.037 121.386 0.651 RESID 65 (A): C 179.165 179.165 179.250 -0.085 RESID 65 (A): CA 54.300 54.300 54.893 -0.593 RESID 65 (A): CB 17.403 17.403 18.361 -0.958 RESID 65 (A): H 7.947 7.947 8.281 -0.334 RESID 66 (M): N 115.905 115.905 118.795 -2.890 RESID 66 (M): C 179.427 179.427 178.300 1.127 RESID 66 (M): CA 56.210 56.210 58.020 -1.810 RESID 66 (M): CB 29.680 29.680 31.926 -2.246 RESID 66 (M): H 8.328 8.328 8.546 -0.218 RESID 67 (Q): N 120.620 120.620 119.695 0.925 RESID 67 (Q): C 178.381 178.381 178.407 -0.026 RESID 67 (Q): CA 58.494 58.494 58.829 -0.335 RESID 67 (Q): CB 26.902 26.902 28.206 -1.304 RESID 67 (Q): H 8.177 8.177 8.215 -0.038 RESID 68 (M): N 119.708 119.708 118.561 1.147 RESID 68 (M): C 179.669 179.669 178.902 0.767 RESID 68 (M): CA 58.422 58.422 57.572 0.850 RESID 68 (M): CB 31.717 31.717 31.950 -0.233 RESID 68 (M): H 7.565 7.565 7.700 -0.135 RESID 69 (L): N 123.233 123.233 120.144 3.089 RESID 69 (L): C 178.454 178.454 178.912 -0.458 RESID 69 (L): CA 58.509 58.509 58.066 0.443 RESID 69 (L): CB 40.712 40.712 41.248 -0.536 RESID 69 (L): H 8.292 8.292 8.490 -0.198 RESID 70 (K): N 119.545 119.545 120.395 -0.850 RESID 70 (K): C 178.891 178.891 178.702 0.189 RESID 70 (K): CA 59.369 59.369 60.341 -0.972 RESID 70 (K): CB 30.800 30.800 32.319 -1.519 RESID 70 (K): H 8.309 8.309 8.388 -0.079 RESID 71 (E): N 119.052 119.052 118.028 1.024 RESID 71 (E): C 179.463 179.463 179.344 0.119 RESID 71 (E): CA 59.085 59.085 59.419 -0.334 RESID 71 (E): CB 28.395 28.395 29.536 -1.141 RESID 71 (E): H 8.167 8.167 7.963 0.204 RESID 72 (T): N 117.959 117.959 116.661 1.298 RESID 72 (T): C 175.916 175.916 176.360 -0.444 RESID 72 (T): CA 66.929 66.929 67.126 -0.198 RESID 72 (T): CB 68.245 68.245 68.697 -0.452 RESID 72 (T): H 7.798 7.798 7.702 0.096 RESID 73 (I): N 122.304 122.304 122.192 0.112 RESID 73 (I): C 176.862 176.862 177.528 -0.666 RESID 73 (I): CA 65.578 65.578 65.811 -0.233 RESID 73 (I): CB 37.005 37.005 37.745 -0.740 RESID 73 (I): H 8.264 8.264 8.635 -0.371 RESID 74 (N): N 116.969 116.969 117.992 -1.023 RESID 74 (N): C 178.642 178.642 177.755 0.887 RESID 74 (N): CA 55.608 55.608 56.844 -1.236 RESID 74 (N): CB 36.993 36.993 38.522 -1.529 RESID 74 (N): H 8.168 8.168 8.534 -0.366 RESID 75 (E): N 122.119 122.119 119.968 2.151 RESID 75 (E): C 179.549 179.549 178.904 0.645 RESID 75 (E): CA 58.922 58.922 59.235 -0.313 RESID 75 (E): CB 28.408 28.408 29.266 -0.858 RESID 75 (E): H 7.917 7.917 7.902 0.015 RESID 76 (E): N 120.864 120.864 118.944 1.920 RESID 76 (E): C 179.419 179.419 178.484 0.935 RESID 76 (E): CA 57.666 57.666 58.327 -0.661 RESID 76 (E): CB 26.090 26.090 28.364 -2.274 RESID 76 (E): H 8.093 8.093 8.161 -0.068 RESID 77 (A): N 124.313 124.313 121.304 3.009 RESID 77 (A): C 178.886 178.886 179.590 -0.704 RESID 77 (A): CA 54.409 54.409 54.880 -0.471 RESID 77 (A): CB 16.646 16.646 17.991 -1.345 RESID 77 (A): H 8.252 8.252 7.948 0.304 RESID 78 (A): N 119.677 119.677 120.505 -0.828 RESID 78 (A): C 181.363 181.363 180.012 1.351 RESID 78 (A): CA 54.216 54.216 55.015 -0.799 RESID 78 (A): CB 16.780 16.780 18.180 -1.400 RESID 78 (A): H 7.448 7.448 7.691 -0.243 RESID 79 (E): N 121.439 121.439 118.529 2.910 RESID 79 (E): C 178.435 178.435 178.483 -0.048 RESID 79 (E): CA 58.108 58.108 58.663 -0.555 RESID 79 (E): CB 28.086 28.086 29.360 -1.274 RESID 79 (E): H 7.703 7.703 7.645 0.058 RESID 80 (W): N 121.542 121.542 123.057 -1.515 RESID 80 (W): C 179.638 179.638 177.903 1.735 RESID 80 (W): CA 61.332 61.332 61.019 0.313 RESID 80 (W): CB 28.839 28.839 29.557 -0.718 RESID 80 (W): H 8.403 8.403 8.842 -0.439 RESID 81 (D): N 120.032 120.032 119.237 0.795 RESID 81 (D): C 178.560 178.560 177.962 0.598 RESID 81 (D): CA 57.136 57.136 57.201 -0.065 RESID 81 (D): CB 38.998 38.998 40.876 -1.878 RESID 81 (D): H 8.160 8.160 8.153 0.007 RESID 82 (R): N 121.010 121.010 118.979 2.031 RESID 82 (R): C 178.218 178.218 178.128 0.090 RESID 82 (R): CA 58.773 58.773 58.566 0.207 RESID 82 (R): CB 29.634 29.634 30.248 -0.614 RESID 82 (R): H 7.773 7.773 7.355 0.418 RESID 83 (L): N 117.073 117.073 117.589 -0.516 RESID 83 (L): C 176.303 176.303 177.422 -1.119 RESID 83 (L): CA 54.728 54.728 56.126 -1.398 RESID 83 (L): CB 41.595 41.595 42.726 -1.131 RESID 83 (L): H 7.524 7.524 7.780 -0.256 RESID 84 (H): N 117.332 117.332 115.678 1.654 RESID 84 (H): CA 52.667 52.667 52.640 0.027 RESID 84 (H): CB 26.492 26.492 29.343 -2.851 RESID 84 (H): H 7.605 7.605 7.806 -0.201 RESID 85 (P): C 177.121 177.121 177.553 -0.432 RESID 85 (P): CA 62.693 62.693 62.787 -0.094 RESID 85 (P): CB 30.970 30.970 32.257 -1.287 RESID 86 (V): N 121.026 121.026 122.163 -1.137 RESID 86 (V): C 176.285 176.285 175.694 0.591 RESID 86 (V): CA 61.702 61.702 63.101 -1.399 RESID 86 (V): CB 31.980 31.980 32.114 -0.134 RESID 86 (V): H 8.128 8.128 8.359 -0.231 RESID 87 (H): N 125.331 125.331 124.427 0.904 RESID 87 (H): CA 55.413 55.413 55.474 -0.061 RESID 87 (H): CB 29.192 29.192 31.177 -1.986 RESID 87 (H): H 8.764 8.764 8.366 0.398 RESID 88 (A): N 127.669 127.669 130.093 -2.424 RESID 88 (A): C 177.486 177.486 177.498 -0.012 RESID 88 (A): CA 51.838 51.838 52.299 -0.461 RESID 88 (A): CB 18.382 18.382 19.289 -0.907 RESID 88 (A): H 8.390 8.390 8.270 0.120 RESID 89 (G): N 109.329 109.329 107.949 1.380 RESID 89 (G): C 171.236 171.236 172.832 -1.596 RESID 89 (G): CA 43.948 43.948 44.322 -0.374 RESID 89 (G): H 7.941 7.941 7.067 0.874 RESID 90 (P): C 176.958 176.958 176.113 0.845 RESID 90 (P): CA 62.511 62.511 62.783 -0.272 RESID 90 (P): CB 31.228 31.228 32.457 -1.229 RESID 91 (I): N 122.182 122.182 116.610 5.572 RESID 91 (I): C 175.783 175.783 175.872 -0.089 RESID 91 (I): CA 59.715 59.715 59.995 -0.280 RESID 91 (I): CB 37.690 37.690 38.917 -1.227 RESID 91 (I): H 8.241 8.241 7.945 0.296 RESID 92 (A): N 130.752 130.752 129.695 1.057 RESID 92 (A): C 175.049 175.049 177.130 -2.081 RESID 92 (A): CA 50.053 50.053 50.890 -0.837 RESID 92 (A): CB 17.025 17.025 18.290 -1.265 RESID 92 (A): H 8.263 8.263 8.787 -0.524 RESID 93 (P): C 178.175 178.175 177.241 0.934 RESID 93 (P): CA 63.531 63.531 64.583 -1.052 RESID 93 (P): CB 30.598 30.598 31.831 -1.234 RESID 94 (G): N 112.274 112.274 104.485 7.789 RESID 94 (G): C 174.269 174.269 173.718 0.551 RESID 94 (G): CA 44.950 44.950 44.864 0.086 RESID 94 (G): H 8.613 8.613 8.149 0.464 RESID 95 (Q): N 120.049 120.049 118.653 1.396 RESID 95 (Q): C 175.195 175.195 174.724 0.471 RESID 95 (Q): CA 54.181 54.181 54.658 -0.477 RESID 95 (Q): CB 28.964 28.964 31.213 -2.249 RESID 95 (Q): H 7.788 7.788 7.751 0.037 RESID 96 (M): N 121.542 121.542 120.235 1.307 RESID 96 (M): C 176.075 176.075 174.890 1.185 RESID 96 (M): CA 54.302 54.302 54.721 -0.419 RESID 96 (M): CB 33.487 33.487 34.796 -1.309 RESID 96 (M): H 8.414 8.414 8.473 -0.059 RESID 97 (R): N 123.895 123.895 126.220 -2.325 RESID 97 (R): C 174.886 174.886 175.829 -0.943 RESID 97 (R): CA 54.851 54.851 56.607 -1.756 RESID 97 (R): CB 29.102 29.102 31.220 -2.118 RESID 97 (R): H 8.668 8.668 8.543 0.125 RESID 98 (E): N 123.454 123.454 125.728 -2.274 RESID 98 (E): C 174.698 174.698 175.183 -0.485 RESID 98 (E): CA 53.934 53.934 54.999 -1.065 RESID 98 (E): CB 28.870 28.870 29.629 -0.759 RESID 98 (E): H 8.640 8.640 8.798 -0.158 RESID 99 (P): C 177.310 177.310 176.928 0.382 RESID 99 (P): CA 62.255 62.255 62.088 0.167 RESID 100 (R): N 122.249 122.249 120.991 1.258 RESID 100 (R): C 178.541 178.541 178.579 -0.038 RESID 100 (R): CA 52.791 52.791 53.754 -0.963 RESID 100 (R): CB 29.651 29.651 31.149 -1.498 RESID 100 (R): H 9.705 9.705 8.584 1.121 RESID 101 (G): N 117.171 117.171 109.051 8.120 RESID 101 (G): C 176.082 176.082 175.865 0.217 RESID 101 (G): CA 47.978 47.978 47.524 0.454 RESID 101 (G): H 11.576 11.576 9.246 2.330 RESID 102 (S): N 115.107 115.107 115.618 -0.511 RESID 102 (S): C 176.928 176.928 176.058 0.870 RESID 102 (S): CA 60.505 60.505 61.136 -0.631 RESID 102 (S): CB 61.273 61.273 62.121 -0.848 RESID 102 (S): H 9.200 9.200 8.438 0.762 RESID 103 (D): N 123.327 123.327 123.944 -0.617 RESID 103 (D): C 179.792 179.792 178.161 1.631 RESID 103 (D): CA 56.436 56.436 57.080 -0.644 RESID 103 (D): CB 40.660 40.660 40.343 0.317 RESID 103 (D): H 7.313 7.313 7.391 -0.078 RESID 104 (I): N 126.089 126.089 119.166 6.923 RESID 104 (I): C 172.708 172.708 176.438 -3.730 RESID 104 (I): CA 65.268 65.268 64.258 1.010 RESID 104 (I): CB 35.733 35.733 37.361 -1.628 RESID 104 (I): H 7.376 7.376 7.466 -0.090 RESID 105 (A): N 112.574 112.574 118.248 -5.674 RESID 105 (A): C 177.245 177.245 177.569 -0.324 RESID 105 (A): CA 50.158 50.158 51.631 -1.473 RESID 105 (A): CB 17.583 17.583 19.132 -1.549 RESID 105 (A): H 6.905 6.905 7.550 -0.645 RESID 106 (G): N 102.545 102.545 106.721 -4.176 RESID 106 (G): C 173.806 173.806 175.347 -1.541 RESID 106 (G): CA 44.935 44.935 45.861 -0.926 RESID 106 (G): H 6.901 6.901 7.289 -0.388 RESID 107 (T): N 113.545 113.545 115.208 -1.663 RESID 107 (T): C 176.994 176.994 175.404 1.590 RESID 107 (T): CA 63.491 63.491 64.567 -1.076 RESID 107 (T): CB 68.163 68.163 69.075 -0.912 RESID 107 (T): H 8.167 8.167 7.915 0.252 RESID 108 (T): N 106.587 106.587 114.924 -8.337 RESID 108 (T): C 173.286 173.286 173.118 0.168 RESID 108 (T): CA 60.644 60.644 61.857 -1.213 RESID 108 (T): CB 68.841 68.841 69.566 -0.725 RESID 108 (T): H 7.078 7.078 7.613 -0.535 RESID 109 (S): N 112.545 112.545 116.123 -3.578 RESID 109 (S): C 174.072 174.072 173.518 0.554 RESID 109 (S): CA 53.759 53.759 56.746 -2.987 RESID 109 (S): CB 65.925 65.925 65.597 0.328 RESID 109 (S): H 7.063 7.063 7.747 -0.684 RESID 110 (T): N 113.000 113.000 112.741 0.259 RESID 110 (T): C 175.876 175.876 175.778 0.098 RESID 110 (T): CA 59.109 59.109 60.384 -1.275 RESID 110 (T): CB 70.769 70.769 70.608 0.161 RESID 110 (T): H 8.787 8.787 8.241 0.546 RESID 111 (L): N 122.955 122.955 122.531 0.424 RESID 111 (L): C 178.190 178.190 178.789 -0.599 RESID 111 (L): CA 57.509 57.509 58.506 -0.997 RESID 111 (L): CB 39.984 39.984 40.737 -0.753 RESID 111 (L): H 8.744 8.744 8.582 0.162 RESID 112 (Q): N 116.038 116.038 117.602 -1.564 RESID 112 (Q): C 179.694 179.694 178.334 1.360 RESID 112 (Q): CA 59.104 59.104 59.685 -0.581 RESID 112 (Q): CB 26.831 26.831 27.812 -0.981 RESID 112 (Q): H 8.087 8.087 8.685 -0.598 RESID 113 (E): N 121.141 121.141 119.498 1.643 RESID 113 (E): C 177.739 177.739 178.958 -1.219 RESID 113 (E): CA 58.363 58.363 59.092 -0.729 RESID 113 (E): CB 28.268 28.268 29.263 -0.995 RESID 113 (E): H 7.597 7.597 7.563 0.034 RESID 114 (Q): N 118.191 118.191 119.440 -1.249 RESID 114 (Q): C 178.242 178.242 178.769 -0.527 RESID 114 (Q): CA 59.584 59.584 59.309 0.275 RESID 114 (Q): CB 26.944 26.944 28.884 -1.940 RESID 114 (Q): H 7.939 7.939 8.151 -0.212 RESID 115 (I): N 118.450 118.450 120.004 -1.554 RESID 115 (I): C 179.560 179.560 178.144 1.416 RESID 115 (I): CA 65.128 65.128 64.948 0.180 RESID 115 (I): CB 37.374 37.374 37.712 -0.338 RESID 115 (I): H 8.568 8.568 8.603 -0.035 RESID 116 (G): N 111.333 111.333 107.983 3.350 RESID 116 (G): C 176.068 176.068 176.647 -0.579 RESID 116 (G): CA 46.753 46.753 46.894 -0.141 RESID 116 (G): H 8.096 8.096 8.184 -0.088 RESID 117 (W): N 121.898 121.898 123.379 -1.481 RESID 117 (W): C 178.922 178.922 178.651 0.271 RESID 117 (W): CA 61.621 61.621 58.839 2.783 RESID 117 (W): CB 26.857 26.857 29.271 -2.414 RESID 117 (W): H 8.209 8.209 7.945 0.264 RESID 118 (M): N 116.542 116.542 117.679 -1.137 RESID 118 (M): C 177.388 177.388 177.196 0.192 RESID 118 (M): CA 59.236 59.236 58.797 0.439 RESID 118 (M): CB 33.926 33.926 32.949 0.977 RESID 118 (M): H 8.444 8.444 8.308 0.136 RESID 119 (T): N 105.059 105.059 108.449 -3.390 RESID 119 (T): C 173.698 173.698 174.612 -0.914 RESID 119 (T): CA 60.733 60.733 61.524 -0.791 RESID 119 (T): CB 69.513 69.513 69.009 0.504 RESID 119 (T): H 7.846 7.846 7.793 0.053 RESID 120 (H): N 123.771 123.771 122.982 0.789 RESID 120 (H): CA 56.833 56.833 56.483 0.350 RESID 120 (H): CB 28.064 28.064 31.025 -2.961 RESID 120 (H): H 7.164 7.164 7.794 -0.630 RESID 121 (N): N 119.903 119.903 120.068 -0.165 RESID 121 (N): C 172.676 172.676 173.375 -0.699 RESID 121 (N): CA 48.856 48.856 50.495 -1.639 RESID 121 (N): CB 39.097 39.097 38.237 0.860 RESID 121 (N): H 7.343 7.343 7.481 -0.138 RESID 123 (P): C 177.534 177.534 176.369 1.165 RESID 123 (P): CA 63.741 63.741 62.927 0.814 RESID 123 (P): CB 31.775 31.775 32.137 -0.362 RESID 124 (I): N 122.849 122.849 122.247 0.602 RESID 124 (I): C 176.283 176.283 174.727 1.556 RESID 124 (I): CA 58.730 58.730 58.198 0.532 RESID 124 (I): CB 37.233 37.233 38.375 -1.142 RESID 124 (I): H 8.169 8.169 8.573 -0.404 RESID 125 (P): C 176.868 176.868 176.999 -0.131 RESID 125 (P): CA 62.385 62.385 62.035 0.350 RESID 125 (P): CB 27.782 27.782 30.003 -2.221 RESID 126 (V): N 116.294 116.294 118.826 -2.532 RESID 126 (V): C 176.590 176.590 177.230 -0.640 RESID 126 (V): CA 65.363 65.363 65.776 -0.413 RESID 126 (V): CB 29.835 29.835 30.735 -0.900 RESID 126 (V): H 8.970 8.970 8.028 0.942 RESID 127 (G): N 106.447 106.447 108.207 -1.760 RESID 127 (G): C 174.703 174.703 175.637 -0.934 RESID 127 (G): CA 46.749 46.749 47.227 -0.478 RESID 127 (G): H 7.652 7.652 8.344 -0.692 RESID 128 (E): N 121.623 121.623 122.042 -0.419 RESID 128 (E): C 179.564 179.564 178.790 0.774 RESID 128 (E): CA 57.803 57.803 58.969 -1.166 RESID 128 (E): CB 28.431 28.431 29.481 -1.050 RESID 128 (E): H 7.487 7.487 7.576 -0.089 RESID 129 (I): N 121.512 121.512 120.095 1.417 RESID 129 (I): C 176.160 176.160 177.324 -1.164 RESID 129 (I): CA 64.812 64.812 64.969 -0.157 RESID 129 (I): CB 37.048 37.048 37.598 -0.550 RESID 129 (I): H 7.989 7.989 7.942 0.047 RESID 130 (Y): N 117.173 117.173 119.470 -2.297 RESID 130 (Y): C 178.253 178.253 177.094 1.159 RESID 130 (Y): CA 55.781 55.781 59.830 -4.049 RESID 130 (Y): CB 35.821 35.821 37.795 -1.974 RESID 130 (Y): H 7.165 7.165 7.638 -0.473 RESID 131 (K): N 116.783 116.783 119.502 -2.719 RESID 131 (K): C 177.704 177.704 178.641 -0.937 RESID 131 (K): CA 59.987 59.987 59.863 0.124 RESID 131 (K): CB 31.065 31.065 32.258 -1.193 RESID 131 (K): H 7.893 7.893 7.799 0.094 RESID 132 (R): N 118.109 118.109 119.946 -1.837 RESID 132 (R): C 179.163 179.163 178.793 0.370 RESID 132 (R): CA 59.443 59.443 59.215 0.228 RESID 132 (R): CB 28.311 28.311 29.616 -1.305 RESID 132 (R): H 7.444 7.444 7.804 -0.360 RESID 133 (W): N 122.208 122.208 118.622 3.586 RESID 133 (W): C 178.412 178.412 178.884 -0.472 RESID 133 (W): CA 57.982 57.982 58.928 -0.946 RESID 133 (W): CB 28.473 28.473 28.494 -0.021 RESID 133 (W): H 7.848 7.848 7.524 0.324 RESID 134 (I): N 119.377 119.377 120.013 -0.636 RESID 134 (I): C 178.229 178.229 178.274 -0.045 RESID 134 (I): CA 64.967 64.967 65.789 -0.822 RESID 134 (I): CB 36.899 36.899 37.467 -0.568 RESID 134 (I): H 8.366 8.366 7.916 0.450 RESID 135 (I): N 121.583 121.583 120.031 1.552 RESID 135 (I): C 178.458 178.458 178.089 0.369 RESID 135 (I): CA 65.759 65.759 65.377 0.382 RESID 135 (I): CB 36.560 36.560 37.697 -1.137 RESID 135 (I): H 8.721 8.721 8.129 0.592 RESID 136 (L): N 122.910 122.910 120.917 1.993 RESID 136 (L): C 180.667 180.667 178.841 1.826 RESID 136 (L): CA 58.390 58.390 58.042 0.348 RESID 136 (L): CB 40.278 40.278 41.377 -1.099 RESID 136 (L): H 8.195 8.195 8.221 -0.026 RESID 137 (G): N 108.295 108.295 107.002 1.293 RESID 137 (G): C 175.559 175.559 176.315 -0.756 RESID 137 (G): CA 47.061 47.061 47.161 -0.100 RESID 137 (G): H 8.105 8.105 8.062 0.043 RESID 138 (L): N 123.082 123.082 122.927 0.155 RESID 138 (L): C 178.850 178.850 178.796 0.054 RESID 138 (L): CA 57.568 57.568 57.794 -0.226 RESID 138 (L): CB 40.986 40.986 40.955 0.031 RESID 138 (L): H 9.333 9.333 8.359 0.974 RESID 139 (N): N 117.938 117.938 118.223 -0.285 RESID 139 (N): C 177.742 177.742 177.659 0.083 RESID 139 (N): CA 56.583 56.583 56.405 0.178 RESID 139 (N): CB 38.574 38.574 38.159 0.415 RESID 139 (N): H 8.607 8.607 8.360 0.247 RESID 140 (K): N 119.634 119.634 120.687 -1.053 RESID 140 (K): C 178.941 178.941 179.107 -0.166 RESID 140 (K): CA 59.532 59.532 58.497 1.035 RESID 140 (K): CB 31.590 31.590 32.060 -0.470 RESID 140 (K): H 7.489 7.489 7.547 -0.058 RESID 141 (I): N 120.495 120.495 119.593 0.902 RESID 141 (I): C 178.242 178.242 177.706 0.536 RESID 141 (I): CA 64.715 64.715 65.422 -0.707 RESID 141 (I): CB 37.361 37.361 38.116 -0.755 RESID 141 (I): H 7.820 7.820 7.810 0.010 RESID 142 (V): N 118.963 118.963 118.152 0.811 RESID 142 (V): C 178.837 178.837 176.944 1.893 RESID 142 (V): CA 65.102 65.102 65.906 -0.804 RESID 142 (V): CB 30.802 30.802 31.652 -0.850 RESID 142 (V): H 8.420 8.420 8.199 0.221 RESID 143 (R): N 118.110 118.110 118.575 -0.465 RESID 143 (R): C 177.905 177.905 178.290 -0.385 RESID 143 (R): CA 58.020 58.020 58.520 -0.500 RESID 143 (R): CB 29.103 29.103 30.334 -1.231 RESID 143 (R): H 7.513 7.513 7.846 -0.333 RESID 144 (M): N 118.063 118.063 117.723 0.340 RESID 144 (M): CA 57.002 57.002 56.997 0.005 RESID 144 (M): CB 31.937 31.937 33.095 -1.158 RESID 144 (M): H 7.708 7.708 7.517 0.191 RESID 150 (I): C 175.950 175.950 176.275 -0.325 RESID 150 (I): CA 54.937 54.937 61.000 -6.063 RESID 151 (L): N 121.739 121.739 122.509 -0.770 RESID 151 (L): C 179.081 179.081 177.649 1.432 RESID 151 (L): CA 57.887 57.887 57.227 0.660 RESID 151 (L): CB 40.276 40.276 42.812 -2.536 RESID 151 (L): H 8.088 8.088 8.235 -0.147 RESID 152 (D): N 116.919 116.919 118.072 -1.153 RESID 152 (D): CA 54.733 54.733 53.610 1.123 RESID 152 (D): CB 37.577 37.577 41.272 -3.695 RESID 152 (D): H 8.280 8.280 8.217 0.063 RESID 154 (R): C 175.767 175.767 174.864 0.903 RESID 154 (R): CA 53.765 53.765 53.989 -0.224 RESID 154 (R): CB 31.828 31.828 33.569 -1.741 RESID 155 (Q): N 127.597 127.597 125.967 1.630 RESID 155 (Q): C 177.138 177.138 175.223 1.915 RESID 155 (Q): CA 55.402 55.402 55.995 -0.593 RESID 155 (Q): CB 26.369 26.369 29.524 -3.155 RESID 155 (Q): H 7.702 7.702 7.681 0.021 RESID 156 (G): N 116.971 116.971 112.672 4.299 RESID 156 (G): C 173.487 173.487 174.999 -1.512 RESID 156 (G): CA 44.620 44.620 43.062 1.558 RESID 156 (G): H 9.766 9.766 8.487 1.279 RESID 157 (P): C 177.024 177.024 176.999 0.025 RESID 157 (P): CA 65.236 65.236 64.686 0.550 RESID 158 (K): N 115.398 115.398 114.204 1.194 RESID 158 (K): C 175.647 175.647 175.813 -0.166 RESID 158 (K): CA 53.552 53.552 54.988 -1.436 RESID 158 (K): CB 31.288 31.288 32.859 -1.571 RESID 158 (K): H 8.449 8.449 7.935 0.514 RESID 159 (E): N 126.015 126.015 123.222 2.793 RESID 159 (E): C 174.613 174.613 174.888 -0.275 RESID 159 (E): CA 53.094 53.094 53.990 -0.896 RESID 159 (E): CB 30.960 30.960 29.607 1.353 RESID 159 (E): H 6.965 6.965 7.576 -0.611 RESID 160 (P): C 177.549 177.549 177.251 0.298 RESID 160 (P): CA 62.981 62.981 63.194 -0.213 RESID 160 (P): CB 31.569 31.569 32.198 -0.629 RESID 161 (F): N 128.330 128.330 124.779 3.551 RESID 161 (F): C 176.802 176.802 176.950 -0.148 RESID 161 (F): CA 62.509 62.509 62.362 0.147 RESID 161 (F): CB 38.425 38.425 39.747 -1.322 RESID 161 (F): H 9.365 9.365 9.173 0.192 RESID 162 (R): N 115.935 115.935 117.381 -1.446 RESID 162 (R): C 177.306 177.306 177.304 0.002 RESID 162 (R): CA 59.309 59.309 59.115 0.194 RESID 162 (R): CB 28.973 28.973 29.032 -0.059 RESID 162 (R): H 8.955 8.955 8.307 0.648 RESID 163 (D): N 119.341 119.341 120.584 -1.243 RESID 163 (D): C 178.200 178.200 177.594 0.606 RESID 163 (D): CA 56.673 56.673 56.626 0.047 RESID 163 (D): CB 39.404 39.404 40.909 -1.505 RESID 163 (D): H 6.915 6.915 7.749 -0.834 RESID 164 (Y): N 124.517 124.517 121.511 3.006 RESID 164 (Y): C 176.010 176.010 177.082 -1.072 RESID 164 (Y): CA 59.022 59.022 61.332 -2.310 RESID 164 (Y): CB 37.334 37.334 38.074 -0.740 RESID 164 (Y): H 7.449 7.449 7.579 -0.130 RESID 165 (V): N 120.308 120.308 119.110 1.198 RESID 165 (V): C 177.809 177.809 178.031 -0.222 RESID 165 (V): CA 66.119 66.119 66.863 -0.744 RESID 165 (V): CB 30.516 30.516 30.784 -0.268 RESID 165 (V): H 8.233 8.233 7.973 0.260 RESID 166 (D): N 118.556 118.556 119.562 -1.006 RESID 166 (D): C 178.967 178.967 179.096 -0.129 RESID 166 (D): CA 57.397 57.397 57.508 -0.111 RESID 166 (D): CB 40.402 40.402 40.197 0.205 RESID 166 (D): H 7.477 7.477 7.807 -0.330 RESID 167 (R): N 119.305 119.305 119.870 -0.565 RESID 167 (R): C 179.130 179.130 178.695 0.435 RESID 167 (R): CA 59.632 59.632 59.293 0.339 RESID 167 (R): CB 29.301 29.301 30.274 -0.973 RESID 167 (R): H 7.763 7.763 7.916 -0.153 RESID 168 (F): N 124.615 124.615 121.906 2.709 RESID 168 (F): CA 61.879 61.879 61.194 0.685 RESID 168 (F): H 8.964 8.964 8.608 0.356 RESID 193 (N): C 175.073 175.073 173.854 1.219 RESID 193 (N): CA 52.412 52.412 52.196 0.216 RESID 193 (N): CB 37.527 37.527 39.573 -2.046 RESID 194 (A): N 124.930 124.930 122.230 2.700 RESID 194 (A): C 175.707 175.707 176.004 -0.297 RESID 194 (A): CA 51.299 51.299 52.072 -0.773 RESID 194 (A): CB 17.885 17.885 19.670 -1.785 RESID 194 (A): H 7.170 7.170 7.396 -0.226 RESID 195 (N): N 119.594 119.594 117.767 1.827 RESID 195 (N): C 172.979 172.979 175.330 -2.351 RESID 195 (N): CA 50.967 50.967 52.097 -1.130 RESID 195 (N): CB 34.808 34.808 37.844 -3.036 RESID 195 (N): H 8.983 8.983 8.245 0.738 RESID 196 (P): C 178.957 178.957 177.973 0.984 RESID 196 (P): CA 66.313 66.313 66.044 0.269 RESID 196 (P): CB 31.188 31.188 31.821 -0.633 RESID 197 (D): N 115.874 115.874 116.994 -1.120 RESID 197 (D): C 179.114 179.114 178.283 0.831 RESID 197 (D): CA 56.882 56.882 56.583 0.299 RESID 197 (D): CB 40.320 40.320 40.607 -0.287 RESID 197 (D): H 7.625 7.625 9.274 -1.649 RESID 198 (C): N 116.924 116.924 119.276 -2.352 RESID 198 (C): C 176.465 176.465 176.106 0.359 RESID 198 (C): CA 63.169 63.169 61.798 1.371 RESID 198 (C): CB 27.167 27.167 28.205 -1.038 RESID 198 (C): H 8.464 8.464 7.853 0.611 RESID 199 (K): N 122.133 122.133 120.680 1.453 RESID 199 (K): C 178.115 178.115 178.301 -0.186 RESID 199 (K): CA 60.964 60.964 60.161 0.803 RESID 199 (K): CB 31.361 31.361 32.241 -0.880 RESID 199 (K): H 9.412 9.412 8.467 0.945 RESID 200 (T): N 113.262 113.262 115.084 -1.822 RESID 200 (T): C 176.415 176.415 176.414 0.001 RESID 200 (T): CA 66.219 66.219 66.442 -0.223 RESID 200 (T): CB 68.297 68.297 68.475 -0.178 RESID 200 (T): H 7.494 7.494 7.604 -0.110 RESID 201 (I): N 122.732 122.732 120.360 2.372 RESID 201 (I): C 178.415 178.415 177.952 0.463 RESID 201 (I): CA 63.967 63.967 64.292 -0.325 RESID 201 (I): CB 37.242 37.242 37.787 -0.545 RESID 201 (I): H 6.728 6.728 7.107 -0.379 RESID 202 (L): N 119.251 119.251 120.382 -1.131 RESID 202 (L): C 180.658 180.658 178.942 1.716 RESID 202 (L): CA 57.064 57.064 57.701 -0.637 RESID 202 (L): CB 40.987 40.987 41.423 -0.436 RESID 202 (L): H 8.385 8.385 8.460 -0.075 RESID 203 (K): N 119.240 119.240 118.567 0.673 RESID 203 (K): C 178.347 178.347 177.094 1.253 RESID 203 (K): CA 58.297 58.297 57.947 0.351 RESID 203 (K): CB 30.704 30.704 32.539 -1.835 RESID 203 (K): H 8.395 8.395 8.460 -0.065 RESID 204 (A): N 120.584 120.584 121.076 -0.492 RESID 204 (A): C 178.811 178.811 177.589 1.222 RESID 204 (A): CA 52.939 52.939 51.772 1.167 RESID 204 (A): CB 17.462 17.462 19.313 -1.851 RESID 204 (A): H 7.115 7.115 7.420 -0.305 RESID 205 (L): N 118.684 118.684 120.265 -1.581 RESID 205 (L): C 178.468 178.468 177.486 0.982 RESID 205 (L): CA 55.890 55.890 54.114 1.776 RESID 205 (L): CB 41.404 41.404 42.801 -1.397 RESID 205 (L): H 7.352 7.352 7.186 0.166 RESID 206 (G): N 104.984 104.984 107.535 -2.551 RESID 206 (G): C 171.732 171.732 175.019 -3.287 RESID 206 (G): CA 43.912 43.912 44.324 -0.412 RESID 206 (G): H 7.381 7.381 8.389 -1.008 RESID 207 (P): C 178.227 178.227 177.606 0.621 RESID 207 (P): CA 63.017 63.017 63.920 -0.903 RESID 207 (P): CB 30.945 30.945 32.105 -1.160 RESID 208 (G): N 110.320 110.320 106.814 3.506 RESID 208 (G): C 174.622 174.622 173.974 0.648 RESID 208 (G): CA 44.911 44.911 44.153 0.758 RESID 208 (G): H 8.686 8.686 8.082 0.604 RESID 209 (A): N 123.707 123.707 124.268 -0.561 RESID 209 (A): C 177.737 177.737 177.328 0.409 RESID 209 (A): CA 52.003 52.003 52.156 -0.153 RESID 209 (A): CB 18.744 18.744 19.351 -0.607 RESID 209 (A): H 7.150 7.150 7.737 -0.587 RESID 210 (T): N 113.619 113.619 114.395 -0.776 RESID 210 (T): C 175.876 175.876 175.935 -0.059 RESID 210 (T): CA 60.024 60.024 61.362 -1.338 RESID 210 (T): CB 70.901 70.901 70.091 0.810 RESID 210 (T): H 8.527 8.527 8.040 0.487 RESID 211 (L): N 122.955 122.955 123.939 -0.984 RESID 211 (L): C 179.156 179.156 179.103 0.053 RESID 211 (L): CA 57.708 57.708 59.088 -1.380 RESID 211 (L): CB 40.105 40.105 41.502 -1.397 RESID 211 (L): H 8.744 8.744 8.662 0.082 RESID 212 (E): N 117.895 117.895 118.977 -1.082 RESID 212 (E): C 179.562 179.562 178.763 0.799 RESID 212 (E): CA 59.890 59.890 59.822 0.068 RESID 212 (E): CB 28.175 28.175 29.245 -1.070 RESID 212 (E): H 8.475 8.475 8.825 -0.350 RESID 213 (E): N 120.952 120.952 119.701 1.251 RESID 213 (E): C 180.145 180.145 179.206 0.939 RESID 213 (E): CA 58.972 58.972 59.106 -0.134 RESID 213 (E): CB 28.702 28.702 29.528 -0.826 RESID 213 (E): H 7.697 7.697 7.597 0.100 RESID 214 (M): N 120.336 120.336 118.852 1.484 RESID 214 (M): C 177.479 177.479 178.577 -1.098 RESID 214 (M): CA 59.799 59.799 59.918 -0.119 RESID 214 (M): CB 32.189 32.189 32.701 -0.512 RESID 214 (M): H 8.425 8.425 8.346 0.079 RESID 215 (M): N 117.288 117.288 118.091 -0.803 RESID 215 (M): C 179.727 179.727 178.673 1.054 RESID 215 (M): CA 58.940 58.940 59.835 -0.895 RESID 215 (M): CB 31.779 31.779 32.498 -0.719 RESID 215 (M): H 8.724 8.724 8.443 0.281 RESID 216 (T): N 117.071 117.071 115.858 1.213 RESID 216 (T): C 176.723 176.723 177.190 -0.467 RESID 216 (T): CA 66.075 66.075 66.439 -0.364 RESID 216 (T): CB 68.086 68.086 68.789 -0.703 RESID 216 (T): H 8.249 8.249 7.929 0.320 RESID 217 (A): N 123.326 123.326 124.546 -1.220 RESID 217 (A): C 179.598 179.598 178.455 1.143 RESID 217 (A): CA 54.428 54.428 54.351 0.077 RESID 217 (A): CB 18.026 18.026 18.576 -0.550 RESID 217 (A): H 7.888 7.888 8.087 -0.199 RESID 218 (C): N 111.345 111.345 116.177 -4.832 RESID 218 (C): C 175.569 175.569 173.949 1.620 RESID 218 (C): CA 59.945 59.945 58.295 1.650 RESID 218 (C): CB 27.627 27.627 28.351 -0.724 RESID 218 (C): H 7.323 7.323 7.675 -0.352 RESID 219 (Q): N 122.489 122.489 121.765 0.724 RESID 219 (Q): C 176.515 176.515 176.348 0.167 RESID 219 (Q): CA 57.867 57.867 57.351 0.516 RESID 219 (Q): CB 27.685 27.685 28.921 -1.236 RESID 219 (Q): H 7.449 7.449 7.409 0.040 RESID 220 (G): N 109.961 109.961 114.327 -4.366 RESID 220 (G): C 174.537 174.537 174.065 0.472 RESID 220 (G): CA 44.908 44.908 45.454 -0.546 RESID 220 (G): H 8.537 8.537 8.735 -0.198 N HA C CA CB H RESID 3 (V): -0.255 ----- -0.210 -1.700 -2.278 -0.092 RESID 4 (Q): 0.496 ----- 1.206 0.428 -0.042 -0.176 RESID 5 (N): 2.974 ----- 0.173 -1.839 -0.915 -0.123 RESID 6 (L): -2.436 ----- 0.172 -0.198 -0.469 -0.577 RESID 7 (Q): -0.220 ----- -0.126 0.333 -1.183 -0.623 RESID 8 (G): 1.164 ----- 0.228 -0.164 ----- 0.372 RESID 9 (Q): 1.172 ----- -0.400 -1.279 -0.523 -0.173 RESID 10 (M): -1.510 ----- -0.648 -0.545 -0.606 -0.248 RESID 11 (V): 1.726 ----- -0.218 -0.016 -0.659 0.077 RESID 12 (H): 0.481 ----- ----- 1.029 0.848 0.021 RESID 13 (Q): -1.431 ----- -0.512 -0.480 0.689 0.039 RESID 14 (A): -0.975 ----- 0.307 -0.385 -1.613 0.011 RESID 15 (I): -0.855 ----- -1.963 -0.083 -0.644 -0.272 RESID 16 (S): 0.845 ----- -0.317 -0.655 -1.109 -0.045 RESID 17 (P): ----- ----- 0.892 -0.044 -0.631 ----- RESID 18 (R): 0.215 ----- 0.794 0.411 -0.503 0.233 RESID 19 (T): 1.179 ----- -0.748 -0.655 -0.859 0.343 RESID 20 (L): -1.166 ----- 0.204 -0.484 -1.581 -0.481 RESID 21 (N): -1.305 ----- -0.155 -1.058 -0.547 0.144 RESID 22 (A): -1.275 ----- ----- -0.624 -0.709 -0.350 RESID 23 (W): ----- ----- -2.086 -1.874 ----- ----- RESID 24 (V): -1.483 ----- 0.693 1.486 -0.578 0.051 RESID 25 (K): -2.932 ----- -0.081 -1.126 -1.521 0.132 RESID 26 (V): ----- ----- -0.557 -1.040 ----- ----- RESID 27 (V): 1.567 ----- 1.673 -0.694 ----- -0.086 RESID 28 (E): 1.063 ----- -0.703 -0.469 -0.527 0.616 RESID 29 (E): -1.873 ----- -0.191 0.020 -0.468 0.005 RESID 30 (K): -3.568 ----- 1.056 0.921 1.505 0.054 RESID 31 (A): 0.240 ----- -2.661 -1.760 -1.895 0.515 RESID 32 (F): -3.181 ----- 0.126 1.687 -1.413 -0.948 RESID 33 (S): -4.255 ----- -0.907 -1.311 -0.324 -0.483 RESID 34 (P): ----- ----- -0.035 0.323 -1.071 ----- RESID 35 (E): -1.392 ----- -1.064 -0.680 -0.021 -0.239 RESID 36 (V): -2.112 ----- -1.080 -1.705 -0.617 0.222 RESID 37 (I): -0.947 ----- 0.407 0.022 -1.402 -0.095 RESID 38 (P): ----- ----- 1.155 -0.997 -1.940 ----- RESID 39 (M): -0.246 ----- -1.003 0.414 -0.504 -0.512 RESID 40 (F): -0.128 ----- 1.476 -0.455 -1.305 -0.218 RESID 41 (S): -1.153 ----- -0.789 0.534 ----- 0.211 RESID 42 (A): -3.006 ----- 0.102 -0.354 -1.205 0.148 RESID 43 (L): ----- ----- -1.662 -1.220 ----- ----- RESID 44 (S): -2.009 ----- 0.226 -0.214 -0.065 -0.467 RESID 45 (E): 1.699 ----- 0.522 -0.134 -0.981 -0.197 RESID 46 (G): 5.333 ----- 0.520 -0.016 ----- 0.638 RESID 47 (A): -4.257 ----- 1.241 0.679 -0.089 -0.027 RESID 48 (T): -6.092 ----- -0.011 -0.090 0.134 0.628 RESID 49 (P): ----- ----- -1.494 0.514 -1.815 ----- RESID 50 (Q): -0.982 ----- 1.118 0.695 0.118 -0.082 RESID 51 (D): 0.116 ----- -0.859 -0.108 0.189 0.215 RESID 52 (L): 1.011 ----- 0.073 -0.274 -2.413 -0.338 RESID 53 (N): 1.197 ----- 0.631 0.109 -0.643 0.193 RESID 54 (T): 1.873 ----- 0.448 -0.009 -0.996 0.374 RESID 55 (M): 0.581 ----- 0.176 2.114 0.666 -0.162 RESID 56 (L): 1.101 ----- -0.674 0.325 -1.181 0.485 RESID 57 (N): -1.713 ----- -1.082 -1.315 -0.855 -0.239 RESID 58 (T): -3.481 ----- -0.643 -1.732 -0.315 -0.276 RESID 59 (V): 4.955 ----- -0.765 1.919 -0.995 -0.272 RESID 60 (G): 2.202 ----- -0.800 -2.433 ----- 0.672 RESID 61 (G): 0.404 ----- -1.508 -1.115 ----- -0.202 RESID 62 (H): -2.524 ----- ----- -0.492 0.445 0.454 RESID 63 (Q): -5.901 ----- 1.410 0.425 -1.411 0.343 RESID 64 (A): 0.203 ----- 1.512 -0.043 -1.028 0.041 RESID 65 (A): 0.651 ----- -0.085 -0.593 -0.958 -0.334 RESID 66 (M): -2.890 ----- 1.127 -1.810 -2.246 -0.218 RESID 67 (Q): 0.925 ----- -0.026 -0.335 -1.304 -0.038 RESID 68 (M): 1.147 ----- 0.767 0.850 -0.233 -0.135 RESID 69 (L): 3.089 ----- -0.458 0.443 -0.536 -0.198 RESID 70 (K): -0.850 ----- 0.189 -0.972 -1.519 -0.079 RESID 71 (E): 1.024 ----- 0.119 -0.334 -1.141 0.204 RESID 72 (T): 1.298 ----- -0.444 -0.198 -0.452 0.096 RESID 73 (I): 0.112 ----- -0.666 -0.233 -0.740 -0.371 RESID 74 (N): -1.023 ----- 0.887 -1.236 -1.529 -0.366 RESID 75 (E): 2.151 ----- 0.645 -0.313 -0.858 0.015 RESID 76 (E): 1.920 ----- 0.935 -0.661 -2.274 -0.068 RESID 77 (A): 3.009 ----- -0.704 -0.471 -1.345 0.304 RESID 78 (A): -0.828 ----- 1.351 -0.799 -1.400 -0.243 RESID 79 (E): 2.910 ----- -0.048 -0.555 -1.274 0.058 RESID 80 (W): -1.515 ----- 1.735 0.313 -0.718 -0.439 RESID 81 (D): 0.795 ----- 0.598 -0.065 -1.878 0.007 RESID 82 (R): 2.031 ----- 0.090 0.207 -0.614 0.418 RESID 83 (L): -0.516 ----- -1.119 -1.398 -1.131 -0.256 RESID 84 (H): 1.654 ----- ----- 0.027 -2.851 -0.201 RESID 85 (P): ----- ----- -0.432 -0.094 -1.287 ----- RESID 86 (V): -1.137 ----- 0.591 -1.399 -0.134 -0.231 RESID 87 (H): 0.904 ----- ----- -0.061 -1.986 0.398 RESID 88 (A): -2.424 ----- -0.012 -0.461 -0.907 0.120 RESID 89 (G): 1.380 ----- -1.596 -0.374 ----- 0.874 RESID 90 (P): ----- ----- 0.845 -0.272 -1.229 ----- RESID 91 (I): 5.572 ----- -0.089 -0.280 -1.227 0.296 RESID 92 (A): 1.057 ----- -2.081 -0.837 -1.265 -0.524 RESID 93 (P): ----- ----- 0.934 -1.052 -1.234 ----- RESID 94 (G): 7.789 ----- 0.551 0.086 ----- 0.464 RESID 95 (Q): 1.396 ----- 0.471 -0.477 -2.249 0.037 RESID 96 (M): 1.307 ----- 1.185 -0.419 -1.309 -0.059 RESID 97 (R): -2.325 ----- -0.943 -1.756 -2.118 0.125 RESID 98 (E): -2.274 ----- -0.485 -1.065 -0.759 -0.158 RESID 99 (P): ----- ----- 0.382 0.167 ----- ----- RESID 100 (R): 1.258 ----- -0.038 -0.963 -1.498 1.121 RESID 101 (G): 8.120 ----- 0.217 0.454 ----- 2.330 RESID 102 (S): -0.511 ----- 0.870 -0.631 -0.848 0.762 RESID 103 (D): -0.617 ----- 1.631 -0.644 0.317 -0.078 RESID 104 (I): 6.923 ----- -3.730 1.010 -1.628 -0.090 RESID 105 (A): -5.674 ----- -0.324 -1.473 -1.549 -0.645 RESID 106 (G): -4.176 ----- -1.541 -0.926 ----- -0.388 RESID 107 (T): -1.663 ----- 1.590 -1.076 -0.912 0.252 RESID 108 (T): -8.337 ----- 0.168 -1.213 -0.725 -0.535 RESID 109 (S): -3.578 ----- 0.554 -2.987 0.328 -0.684 RESID 110 (T): 0.259 ----- 0.098 -1.275 0.161 0.546 RESID 111 (L): 0.424 ----- -0.599 -0.997 -0.753 0.162 RESID 112 (Q): -1.564 ----- 1.360 -0.581 -0.981 -0.598 RESID 113 (E): 1.643 ----- -1.219 -0.729 -0.995 0.034 RESID 114 (Q): -1.249 ----- -0.527 0.275 -1.940 -0.212 RESID 115 (I): -1.554 ----- 1.416 0.180 -0.338 -0.035 RESID 116 (G): 3.350 ----- -0.579 -0.141 ----- -0.088 RESID 117 (W): -1.481 ----- 0.271 2.783 -2.414 0.264 RESID 118 (M): -1.137 ----- 0.192 0.439 0.977 0.136 RESID 119 (T): -3.390 ----- -0.914 -0.791 0.504 0.053 RESID 120 (H): 0.789 ----- ----- 0.350 -2.961 -0.630 RESID 121 (N): -0.165 ----- -0.699 -1.639 0.860 -0.138 RESID 123 (P): ----- ----- 1.165 0.814 -0.362 ----- RESID 124 (I): 0.602 ----- 1.556 0.532 -1.142 -0.404 RESID 125 (P): ----- ----- -0.131 0.350 -2.221 ----- RESID 126 (V): -2.532 ----- -0.640 -0.413 -0.900 0.942 RESID 127 (G): -1.760 ----- -0.934 -0.478 ----- -0.692 RESID 128 (E): -0.419 ----- 0.774 -1.166 -1.050 -0.089 RESID 129 (I): 1.417 ----- -1.164 -0.157 -0.550 0.047 RESID 130 (Y): -2.297 ----- 1.159 -4.049 -1.974 -0.473 RESID 131 (K): -2.719 ----- -0.937 0.124 -1.193 0.094 RESID 132 (R): -1.837 ----- 0.370 0.228 -1.305 -0.360 RESID 133 (W): 3.586 ----- -0.472 -0.946 -0.021 0.324 RESID 134 (I): -0.636 ----- -0.045 -0.822 -0.568 0.450 RESID 135 (I): 1.552 ----- 0.369 0.382 -1.137 0.592 RESID 136 (L): 1.993 ----- 1.826 0.348 -1.099 -0.026 RESID 137 (G): 1.293 ----- -0.756 -0.100 ----- 0.043 RESID 138 (L): 0.155 ----- 0.054 -0.226 0.031 0.974 RESID 139 (N): -0.285 ----- 0.083 0.178 0.415 0.247 RESID 140 (K): -1.053 ----- -0.166 1.035 -0.470 -0.058 RESID 141 (I): 0.902 ----- 0.536 -0.707 -0.755 0.010 RESID 142 (V): 0.811 ----- 1.893 -0.804 -0.850 0.221 RESID 143 (R): -0.465 ----- -0.385 -0.500 -1.231 -0.333 RESID 144 (M): 0.340 ----- ----- 0.005 -1.158 0.191 RESID 150 (I): ----- ----- -0.325 -6.063 ----- ----- RESID 151 (L): -0.770 ----- 1.432 0.660 -2.536 -0.147 RESID 152 (D): -1.153 ----- ----- 1.123 -3.695 0.063 RESID 154 (R): ----- ----- 0.903 -0.224 -1.741 ----- RESID 155 (Q): 1.630 ----- 1.915 -0.593 -3.155 0.021 RESID 156 (G): 4.299 ----- -1.512 1.558 ----- 1.279 RESID 157 (P): ----- ----- 0.025 0.550 ----- ----- RESID 158 (K): 1.194 ----- -0.166 -1.436 -1.571 0.514 RESID 159 (E): 2.793 ----- -0.275 -0.896 1.353 -0.611 RESID 160 (P): ----- ----- 0.298 -0.213 -0.629 ----- RESID 161 (F): 3.551 ----- -0.148 0.147 -1.322 0.192 RESID 162 (R): -1.446 ----- 0.002 0.194 -0.059 0.648 RESID 163 (D): -1.243 ----- 0.606 0.047 -1.505 -0.834 RESID 164 (Y): 3.006 ----- -1.072 -2.310 -0.740 -0.130 RESID 165 (V): 1.198 ----- -0.222 -0.744 -0.268 0.260 RESID 166 (D): -1.006 ----- -0.129 -0.111 0.205 -0.330 RESID 167 (R): -0.565 ----- 0.435 0.339 -0.973 -0.153 RESID 168 (F): 2.709 ----- ----- 0.685 ----- 0.356 RESID 193 (N): ----- ----- 1.219 0.216 -2.046 ----- RESID 194 (A): 2.700 ----- -0.297 -0.773 -1.785 -0.226 RESID 195 (N): 1.827 ----- -2.351 -1.130 -3.036 0.738 RESID 196 (P): ----- ----- 0.984 0.269 -0.633 ----- RESID 197 (D): -1.120 ----- 0.831 0.299 -0.287 -1.649 RESID 198 (C): -2.352 ----- 0.359 1.371 -1.038 0.611 RESID 199 (K): 1.453 ----- -0.186 0.803 -0.880 0.945 RESID 200 (T): -1.822 ----- 0.001 -0.223 -0.178 -0.110 RESID 201 (I): 2.372 ----- 0.463 -0.325 -0.545 -0.379 RESID 202 (L): -1.131 ----- 1.716 -0.637 -0.436 -0.075 RESID 203 (K): 0.673 ----- 1.253 0.351 -1.835 -0.065 RESID 204 (A): -0.492 ----- 1.222 1.167 -1.851 -0.305 RESID 205 (L): -1.581 ----- 0.982 1.776 -1.397 0.166 RESID 206 (G): -2.551 ----- -3.287 -0.412 ----- -1.008 RESID 207 (P): ----- ----- 0.621 -0.903 -1.160 ----- RESID 208 (G): 3.506 ----- 0.648 0.758 ----- 0.604 RESID 209 (A): -0.561 ----- 0.409 -0.153 -0.607 -0.587 RESID 210 (T): -0.776 ----- -0.059 -1.338 0.810 0.487 RESID 211 (L): -0.984 ----- 0.053 -1.380 -1.397 0.082 RESID 212 (E): -1.082 ----- 0.799 0.068 -1.070 -0.350 RESID 213 (E): 1.251 ----- 0.939 -0.134 -0.826 0.100 RESID 214 (M): 1.484 ----- -1.098 -0.119 -0.512 0.079 RESID 215 (M): -0.803 ----- 1.054 -0.895 -0.719 0.281 RESID 216 (T): 1.213 ----- -0.467 -0.364 -0.703 0.320 RESID 217 (A): -1.220 ----- 1.143 0.077 -0.550 -0.199 RESID 218 (C): -4.832 ----- 1.620 1.650 -0.724 -0.352 RESID 219 (Q): 0.724 ----- 0.167 0.516 -1.236 0.040 RESID 220 (G): -4.366 ----- 0.472 -0.546 ----- -0.198 DATA CS_STAT_INFO N RMS: 2.452 ppm Count: 168 Average Difference: 0.045 +/- 2.459 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.982 ppm Count: 179 Average Difference: -0.059 +/- 0.983 ppm DATA CS_STAT_INFO CA RMS: 1.046 ppm Count: 188 Average Difference: 0.308 +/- 1.002 ppm DATA CS_STAT_INFO CB RMS: 1.304 ppm Count: 164 Average Difference: 0.952 +/- 0.895 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 168 Average Difference: -0.017 +/- 0.457 ppm ############################################################################ For conformer 65: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 117.377 4.420 RESID 2 (I): C 175.076 175.076 174.957 0.119 RESID 2 (I): CA 60.065 60.065 59.576 0.489 RESID 2 (I): CB 36.922 36.922 40.932 -4.010 RESID 2 (I): H 8.833 8.833 7.920 0.913 RESID 3 (V): N 123.386 123.386 120.102 3.284 RESID 3 (V): C 173.600 173.600 173.750 -0.150 RESID 3 (V): CA 58.889 58.889 60.014 -1.125 RESID 3 (V): CB 34.329 34.329 35.735 -1.406 RESID 3 (V): H 8.866 8.866 8.926 -0.060 RESID 4 (Q): N 122.509 122.509 122.920 -0.411 RESID 4 (Q): C 176.878 176.878 175.609 1.269 RESID 4 (Q): CA 54.598 54.598 54.477 0.121 RESID 4 (Q): CB 29.830 29.830 30.506 -0.676 RESID 4 (Q): H 8.295 8.295 8.324 -0.029 RESID 5 (N): N 124.919 124.919 123.387 1.532 RESID 5 (N): C 177.265 177.265 177.572 -0.307 RESID 5 (N): CA 50.735 50.735 53.312 -2.576 RESID 5 (N): CB 38.044 38.044 39.589 -1.544 RESID 5 (N): H 8.826 8.826 8.874 -0.048 RESID 6 (L): N 119.054 119.054 122.630 -3.576 RESID 6 (L): C 178.117 178.117 177.824 0.293 RESID 6 (L): CA 57.091 57.091 57.264 -0.173 RESID 6 (L): CB 40.486 40.486 41.422 -0.936 RESID 6 (L): H 8.122 8.122 8.737 -0.615 RESID 7 (Q): N 116.418 116.418 116.374 0.044 RESID 7 (Q): C 176.219 176.219 176.285 -0.066 RESID 7 (Q): CA 55.744 55.744 55.649 0.095 RESID 7 (Q): CB 27.704 27.704 28.608 -0.904 RESID 7 (Q): H 7.508 7.508 8.437 -0.929 RESID 8 (G): N 108.195 108.195 105.985 2.210 RESID 8 (G): C 174.173 174.173 174.017 0.156 RESID 8 (G): CA 44.989 44.989 45.169 -0.180 RESID 8 (G): H 8.030 8.030 7.582 0.448 RESID 9 (Q): N 120.479 120.479 119.213 1.266 RESID 9 (Q): C 175.131 175.131 175.554 -0.423 RESID 9 (Q): CA 53.889 53.889 55.089 -1.200 RESID 9 (Q): CB 28.735 28.735 29.214 -0.479 RESID 9 (Q): H 7.856 7.856 8.025 -0.169 RESID 10 (M): N 121.290 121.290 122.996 -1.706 RESID 10 (M): C 175.928 175.928 175.843 0.085 RESID 10 (M): CA 53.759 53.759 54.483 -0.724 RESID 10 (M): CB 30.347 30.347 31.042 -0.695 RESID 10 (M): H 8.403 8.403 8.585 -0.182 RESID 11 (V): N 120.364 120.364 124.494 -4.130 RESID 11 (V): C 174.208 174.208 174.022 0.186 RESID 11 (V): CA 59.235 59.235 58.918 0.317 RESID 11 (V): CB 34.606 34.606 36.426 -1.820 RESID 11 (V): H 9.036 9.036 9.009 0.027 RESID 12 (H): N 121.877 121.877 123.753 -1.876 RESID 12 (H): CA 56.827 56.827 55.745 1.082 RESID 12 (H): CB 31.713 31.713 30.548 1.165 RESID 12 (H): H 8.642 8.642 8.472 0.170 RESID 13 (Q): N 126.102 126.102 126.898 -0.796 RESID 13 (Q): C 173.703 173.703 174.052 -0.349 RESID 13 (Q): CA 53.626 53.626 54.229 -0.603 RESID 13 (Q): CB 31.524 31.524 30.989 0.535 RESID 13 (Q): H 7.905 7.905 7.875 0.030 RESID 14 (A): N 125.798 125.798 128.897 -3.099 RESID 14 (A): C 178.115 178.115 178.101 0.014 RESID 14 (A): CA 51.739 51.739 52.426 -0.687 RESID 14 (A): CB 18.009 18.009 19.617 -1.608 RESID 14 (A): H 8.248 8.248 8.481 -0.233 RESID 15 (I): N 121.853 121.853 123.189 -1.336 RESID 15 (I): C 174.670 174.670 176.339 -1.669 RESID 15 (I): CA 61.604 61.604 62.157 -0.553 RESID 15 (I): CB 37.613 37.613 38.170 -0.557 RESID 15 (I): H 8.207 8.207 8.448 -0.241 RESID 16 (S): N 123.681 123.681 123.452 0.229 RESID 16 (S): C 174.298 174.298 174.355 -0.057 RESID 16 (S): CA 55.823 55.823 57.395 -1.572 RESID 16 (S): CB 63.057 63.057 63.455 -0.398 RESID 16 (S): H 8.391 8.391 8.205 0.186 RESID 17 (P): C 178.827 178.827 177.709 1.118 RESID 17 (P): CA 65.038 65.038 65.420 -0.382 RESID 17 (P): CB 31.142 31.142 31.733 -0.591 RESID 18 (R): N 116.467 116.467 116.546 -0.079 RESID 18 (R): C 179.351 179.351 178.451 0.900 RESID 18 (R): CA 58.853 58.853 59.174 -0.321 RESID 18 (R): CB 28.926 28.926 29.044 -0.118 RESID 18 (R): H 7.914 7.914 8.857 -0.943 RESID 19 (T): N 119.838 119.838 115.432 4.406 RESID 19 (T): C 175.796 175.796 176.673 -0.877 RESID 19 (T): CA 65.919 65.919 65.480 0.439 RESID 19 (T): CB 67.762 67.762 68.693 -0.931 RESID 19 (T): H 7.620 7.620 7.259 0.361 RESID 20 (L): N 121.383 121.383 123.697 -2.314 RESID 20 (L): C 178.591 178.591 178.628 -0.037 RESID 20 (L): CA 57.802 57.802 58.228 -0.426 RESID 20 (L): CB 40.426 40.426 41.891 -1.465 RESID 20 (L): H 7.963 7.963 8.509 -0.546 RESID 21 (N): N 116.284 116.284 117.475 -1.191 RESID 21 (N): C 177.526 177.526 177.859 -0.333 RESID 21 (N): CA 55.679 55.679 55.964 -0.285 RESID 21 (N): CB 37.657 37.657 37.833 -0.176 RESID 21 (N): H 8.518 8.518 8.397 0.121 RESID 22 (A): N 122.464 122.464 123.678 -1.214 RESID 22 (A): CA 54.486 54.486 55.191 -0.705 RESID 22 (A): CB 17.409 17.409 18.188 -0.778 RESID 22 (A): H 7.686 7.686 8.016 -0.330 RESID 23 (W): C 175.906 175.906 178.014 -2.108 RESID 23 (W): CA 58.118 58.118 59.948 -1.830 RESID 24 (V): N 118.364 118.364 119.444 -1.080 RESID 24 (V): C 178.306 178.306 177.901 0.405 RESID 24 (V): CA 66.121 66.121 64.764 1.357 RESID 24 (V): CB 30.675 30.675 31.245 -0.570 RESID 24 (V): H 8.211 8.211 8.238 -0.027 RESID 25 (K): N 118.058 118.058 120.211 -2.153 RESID 25 (K): C 178.704 178.704 178.989 -0.285 RESID 25 (K): CA 58.386 58.386 58.786 -0.400 RESID 25 (K): CB 30.792 30.792 32.098 -1.306 RESID 25 (K): H 7.664 7.664 7.604 0.060 RESID 26 (V): C 177.469 177.469 177.965 -0.496 RESID 26 (V): CA 65.601 65.601 66.648 -1.048 RESID 27 (V): N 120.450 120.450 119.269 1.181 RESID 27 (V): C 179.017 179.017 177.820 1.197 RESID 27 (V): CA 65.332 65.332 66.065 -0.733 RESID 27 (V): H 7.267 7.267 7.441 -0.174 RESID 28 (E): N 120.013 120.013 118.756 1.257 RESID 28 (E): C 178.548 178.548 179.517 -0.969 RESID 28 (E): CA 58.829 58.829 59.356 -0.527 RESID 28 (E): CB 28.996 28.996 29.392 -0.396 RESID 28 (E): H 8.152 8.152 7.596 0.556 RESID 29 (E): N 116.341 116.341 118.347 -2.006 RESID 29 (E): C 178.425 178.425 178.547 -0.122 RESID 29 (E): CA 58.074 58.074 58.092 -0.018 RESID 29 (E): CB 29.963 29.963 30.377 -0.414 RESID 29 (E): H 8.016 8.016 8.063 -0.047 RESID 30 (K): N 115.917 115.917 119.591 -3.674 RESID 30 (K): C 176.723 176.723 175.692 1.031 RESID 30 (K): CA 54.979 54.979 54.171 0.808 RESID 30 (K): CB 31.428 31.428 30.035 1.393 RESID 30 (K): H 8.305 8.305 8.281 0.024 RESID 31 (A): N 123.568 123.568 123.633 -0.065 RESID 31 (A): C 174.002 174.002 176.840 -2.838 RESID 31 (A): CA 52.659 52.659 54.435 -1.776 RESID 31 (A): CB 16.561 16.561 18.417 -1.856 RESID 31 (A): H 7.776 7.776 7.402 0.374 RESID 32 (F): N 113.734 113.734 116.474 -2.740 RESID 32 (F): C 174.655 174.655 174.566 0.089 RESID 32 (F): CA 57.609 57.609 56.241 1.368 RESID 32 (F): CB 36.684 36.684 37.999 -1.315 RESID 32 (F): H 7.165 7.165 8.367 -1.202 RESID 33 (S): N 114.771 114.771 119.000 -4.229 RESID 33 (S): C 173.330 173.330 174.211 -0.881 RESID 33 (S): CA 56.575 56.575 57.334 -0.759 RESID 33 (S): CB 62.710 62.710 63.381 -0.671 RESID 33 (S): H 7.103 7.103 7.569 -0.466 RESID 34 (P): C 178.587 178.587 178.474 0.113 RESID 34 (P): CA 65.758 65.758 65.444 0.314 RESID 34 (P): CB 30.853 30.853 31.898 -1.044 RESID 35 (E): N 116.146 116.146 117.722 -1.576 RESID 35 (E): C 177.344 177.344 178.504 -1.160 RESID 35 (E): CA 58.325 58.325 58.968 -0.642 RESID 35 (E): CB 28.896 28.896 29.240 -0.344 RESID 35 (E): H 8.524 8.524 8.802 -0.278 RESID 36 (V): N 117.234 117.234 119.319 -2.085 RESID 36 (V): C 176.812 176.812 177.990 -1.178 RESID 36 (V): CA 64.662 64.662 66.034 -1.372 RESID 36 (V): CB 30.815 30.815 31.835 -1.020 RESID 36 (V): H 8.182 8.182 7.912 0.270 RESID 37 (I): N 119.576 119.576 120.675 -1.099 RESID 37 (I): C 175.364 175.364 175.072 0.292 RESID 37 (I): CA 67.294 67.294 66.419 0.875 RESID 37 (I): CB 34.073 34.073 35.169 -1.096 RESID 37 (I): H 7.438 7.438 7.604 -0.166 RESID 38 (P): C 180.208 180.208 179.060 1.148 RESID 38 (P): CA 64.949 64.949 65.888 -0.939 RESID 38 (P): CB 29.647 29.647 31.538 -1.891 RESID 39 (M): N 116.366 116.366 116.620 -0.254 RESID 39 (M): C 177.328 177.328 178.358 -1.030 RESID 39 (M): CA 57.774 57.774 57.223 0.551 RESID 39 (M): CB 31.107 31.107 31.550 -0.443 RESID 39 (M): H 7.018 7.018 7.543 -0.525 RESID 40 (F): N 120.980 120.980 121.011 -0.031 RESID 40 (F): C 178.739 178.739 177.013 1.726 RESID 40 (F): CA 61.458 61.458 61.456 0.002 RESID 40 (F): CB 37.615 37.615 38.673 -1.058 RESID 40 (F): H 8.748 8.748 8.962 -0.214 RESID 41 (S): N 114.837 114.837 115.434 -0.597 RESID 41 (S): C 175.784 175.784 175.751 0.033 RESID 41 (S): CA 61.979 61.979 61.188 0.791 RESID 41 (S): H 8.327 8.327 8.081 0.246 RESID 42 (A): N 122.409 122.409 123.137 -0.728 RESID 42 (A): C 180.423 180.423 180.197 0.226 RESID 42 (A): CA 54.191 54.191 54.433 -0.242 RESID 42 (A): CB 17.418 17.418 18.926 -1.508 RESID 42 (A): H 7.703 7.703 7.503 0.200 RESID 43 (L): C 176.663 176.663 178.508 -1.845 RESID 43 (L): CA 55.701 55.701 57.033 -1.332 RESID 44 (S): N 109.630 109.630 112.730 -3.100 RESID 44 (S): C 174.789 174.789 173.324 1.465 RESID 44 (S): CA 57.060 57.060 58.031 -0.971 RESID 44 (S): CB 62.801 62.801 62.869 -0.068 RESID 44 (S): H 7.083 7.083 7.533 -0.450 RESID 45 (E): N 125.573 125.573 121.138 4.435 RESID 45 (E): C 178.209 178.209 177.095 1.114 RESID 45 (E): CA 57.828 57.828 57.489 0.339 RESID 45 (E): CB 28.286 28.286 29.588 -1.302 RESID 45 (E): H 7.005 7.005 7.022 -0.017 RESID 46 (G): N 115.883 115.883 111.178 4.705 RESID 46 (G): C 174.335 174.335 174.265 0.070 RESID 46 (G): CA 45.438 45.438 44.892 0.546 RESID 46 (G): H 9.218 9.218 8.408 0.810 RESID 47 (A): N 120.289 120.289 124.618 -4.329 RESID 47 (A): C 178.457 178.457 177.252 1.205 RESID 47 (A): CA 52.699 52.699 51.982 0.717 RESID 47 (A): CB 19.300 19.300 19.347 -0.047 RESID 47 (A): H 7.425 7.425 7.437 -0.012 RESID 48 (T): N 109.456 109.456 115.770 -6.314 RESID 48 (T): C 174.625 174.625 174.533 0.092 RESID 48 (T): CA 59.497 59.497 59.722 -0.225 RESID 48 (T): CB 68.913 68.913 68.788 0.125 RESID 48 (T): H 8.714 8.714 8.077 0.637 RESID 49 (P): C 176.943 176.943 178.522 -1.579 RESID 49 (P): CA 66.751 66.751 66.315 0.436 RESID 49 (P): CB 29.736 29.736 31.579 -1.843 RESID 50 (Q): N 116.430 116.430 117.462 -1.032 RESID 50 (Q): C 178.919 178.919 177.815 1.104 RESID 50 (Q): CA 59.693 59.693 58.995 0.698 RESID 50 (Q): CB 28.084 28.084 27.946 0.138 RESID 50 (Q): H 8.343 8.343 8.161 0.182 RESID 51 (D): N 120.777 120.777 120.686 0.091 RESID 51 (D): C 178.224 178.224 179.089 -0.865 RESID 51 (D): CA 57.243 57.243 57.357 -0.114 RESID 51 (D): CB 40.659 40.659 40.519 0.140 RESID 51 (D): H 7.911 7.911 7.730 0.181 RESID 52 (L): N 120.348 120.348 119.708 0.640 RESID 52 (L): C 178.982 178.982 179.161 -0.179 RESID 52 (L): CA 57.719 57.719 58.207 -0.488 RESID 52 (L): CB 39.370 39.370 41.785 -2.415 RESID 52 (L): H 8.047 8.047 8.344 -0.297 RESID 53 (N): N 118.184 118.184 116.783 1.401 RESID 53 (N): C 178.149 178.149 177.626 0.523 RESID 53 (N): CA 56.040 56.040 56.071 -0.031 RESID 53 (N): CB 36.716 36.716 38.490 -1.774 RESID 53 (N): H 8.598 8.598 8.367 0.231 RESID 54 (T): N 120.221 120.221 117.847 2.374 RESID 54 (T): C 177.093 177.093 176.842 0.251 RESID 54 (T): CA 66.747 66.747 66.882 -0.135 RESID 54 (T): CB 67.605 67.605 68.651 -1.046 RESID 54 (T): H 8.376 8.376 8.040 0.336 RESID 55 (M): N 120.351 120.351 119.721 0.630 RESID 55 (M): C 179.471 179.471 179.097 0.374 RESID 55 (M): CA 59.922 59.922 57.858 2.064 RESID 55 (M): CB 32.091 32.091 31.833 0.258 RESID 55 (M): H 7.899 7.899 7.987 -0.088 RESID 56 (L): N 121.056 121.056 119.715 1.341 RESID 56 (L): C 178.977 178.977 179.543 -0.566 RESID 56 (L): CA 57.792 57.792 57.414 0.378 RESID 56 (L): CB 40.223 40.223 41.450 -1.228 RESID 56 (L): H 8.531 8.531 8.025 0.506 RESID 57 (N): N 116.462 116.462 117.732 -1.270 RESID 57 (N): C 177.102 177.102 177.902 -0.800 RESID 57 (N): CA 54.773 54.773 55.915 -1.142 RESID 57 (N): CB 37.592 37.592 38.311 -0.719 RESID 57 (N): H 8.376 8.376 8.594 -0.218 RESID 58 (T): N 111.759 111.759 115.636 -3.877 RESID 58 (T): C 174.958 174.958 175.685 -0.727 RESID 58 (T): CA 63.640 63.640 65.808 -2.168 RESID 58 (T): CB 69.069 69.069 69.346 -0.277 RESID 58 (T): H 7.485 7.485 7.762 -0.277 RESID 59 (V): N 120.111 120.111 115.345 4.766 RESID 59 (V): C 175.994 175.994 176.653 -0.659 RESID 59 (V): CA 62.564 62.564 60.089 2.475 RESID 59 (V): CB 30.523 30.523 30.890 -0.367 RESID 59 (V): H 7.304 7.304 7.486 -0.182 RESID 60 (G): N 113.268 113.268 111.051 2.217 RESID 60 (G): C 174.472 174.472 175.211 -0.739 RESID 60 (G): CA 44.892 44.892 47.127 -2.235 RESID 60 (G): H 8.192 8.192 7.424 0.768 RESID 61 (G): N 108.982 108.982 108.421 0.561 RESID 61 (G): C 173.931 173.931 175.302 -1.371 RESID 61 (G): CA 44.891 44.891 45.792 -0.901 RESID 61 (G): H 8.208 8.208 8.258 -0.050 RESID 62 (H): N 119.366 119.366 122.411 -3.045 RESID 62 (H): CA 55.375 55.375 55.087 0.288 RESID 62 (H): CB 28.338 28.338 28.359 -0.021 RESID 62 (H): H 8.250 8.250 7.580 0.670 RESID 63 (Q): N 120.109 120.109 124.750 -4.641 RESID 63 (Q): C 178.616 178.616 177.524 1.092 RESID 63 (Q): CA 60.120 60.120 59.618 0.502 RESID 63 (Q): CB 27.520 27.520 29.006 -1.486 RESID 63 (Q): H 8.314 8.314 8.032 0.282 RESID 64 (A): N 122.074 122.074 121.849 0.225 RESID 64 (A): C 180.645 180.645 179.225 1.420 RESID 64 (A): CA 54.781 54.781 54.935 -0.154 RESID 64 (A): CB 16.830 16.830 18.103 -1.273 RESID 64 (A): H 8.641 8.641 8.490 0.151 RESID 65 (A): N 122.037 122.037 121.676 0.361 RESID 65 (A): C 179.165 179.165 179.218 -0.053 RESID 65 (A): CA 54.300 54.300 54.948 -0.648 RESID 65 (A): CB 17.403 17.403 18.505 -1.102 RESID 65 (A): H 7.947 7.947 8.228 -0.281 RESID 66 (M): N 115.905 115.905 119.021 -3.116 RESID 66 (M): C 179.427 179.427 178.144 1.283 RESID 66 (M): CA 56.210 56.210 58.134 -1.924 RESID 66 (M): CB 29.680 29.680 31.941 -2.260 RESID 66 (M): H 8.328 8.328 8.475 -0.147 RESID 67 (Q): N 120.620 120.620 119.250 1.370 RESID 67 (Q): C 178.381 178.381 178.238 0.143 RESID 67 (Q): CA 58.494 58.494 59.139 -0.645 RESID 67 (Q): CB 26.902 26.902 28.572 -1.670 RESID 67 (Q): H 8.177 8.177 8.131 0.046 RESID 68 (M): N 119.708 119.708 120.102 -0.394 RESID 68 (M): C 179.669 179.669 178.302 1.367 RESID 68 (M): CA 58.422 58.422 57.440 0.982 RESID 68 (M): CB 31.717 31.717 32.154 -0.437 RESID 68 (M): H 7.565 7.565 7.663 -0.098 RESID 69 (L): N 123.233 123.233 121.125 2.108 RESID 69 (L): C 178.454 178.454 178.471 -0.017 RESID 69 (L): CA 58.509 58.509 58.818 -0.309 RESID 69 (L): CB 40.712 40.712 41.608 -0.896 RESID 69 (L): H 8.292 8.292 8.421 -0.129 RESID 70 (K): N 119.545 119.545 119.130 0.415 RESID 70 (K): C 178.891 178.891 179.304 -0.413 RESID 70 (K): CA 59.369 59.369 59.736 -0.367 RESID 70 (K): CB 30.800 30.800 31.817 -1.017 RESID 70 (K): H 8.309 8.309 8.348 -0.039 RESID 71 (E): N 119.052 119.052 118.033 1.019 RESID 71 (E): C 179.463 179.463 179.210 0.253 RESID 71 (E): CA 59.085 59.085 59.644 -0.559 RESID 71 (E): CB 28.395 28.395 29.480 -1.085 RESID 71 (E): H 8.167 8.167 7.990 0.177 RESID 72 (T): N 117.959 117.959 116.679 1.280 RESID 72 (T): C 175.916 175.916 176.363 -0.447 RESID 72 (T): CA 66.929 66.929 67.118 -0.189 RESID 72 (T): CB 68.245 68.245 68.697 -0.452 RESID 72 (T): H 7.798 7.798 7.711 0.087 RESID 73 (I): N 122.304 122.304 122.058 0.246 RESID 73 (I): C 176.862 176.862 177.624 -0.762 RESID 73 (I): CA 65.578 65.578 65.760 -0.182 RESID 73 (I): CB 37.005 37.005 37.864 -0.858 RESID 73 (I): H 8.264 8.264 8.625 -0.361 RESID 74 (N): N 116.969 116.969 118.111 -1.142 RESID 74 (N): C 178.642 178.642 177.412 1.230 RESID 74 (N): CA 55.608 55.608 56.475 -0.867 RESID 74 (N): CB 36.993 36.993 38.339 -1.346 RESID 74 (N): H 8.168 8.168 8.594 -0.426 RESID 75 (E): N 122.119 122.119 119.654 2.465 RESID 75 (E): C 179.549 179.549 179.037 0.512 RESID 75 (E): CA 58.922 58.922 59.310 -0.388 RESID 75 (E): CB 28.408 28.408 29.256 -0.848 RESID 75 (E): H 7.917 7.917 7.919 -0.002 RESID 76 (E): N 120.864 120.864 118.963 1.901 RESID 76 (E): C 179.419 179.419 178.485 0.934 RESID 76 (E): CA 57.666 57.666 58.327 -0.661 RESID 76 (E): CB 26.090 26.090 28.375 -2.285 RESID 76 (E): H 8.093 8.093 8.170 -0.077 RESID 77 (A): N 124.313 124.313 121.306 3.007 RESID 77 (A): C 178.886 178.886 179.578 -0.692 RESID 77 (A): CA 54.409 54.409 54.863 -0.454 RESID 77 (A): CB 16.646 16.646 17.980 -1.334 RESID 77 (A): H 8.252 8.252 7.944 0.308 RESID 78 (A): N 119.677 119.677 120.320 -0.643 RESID 78 (A): C 181.363 181.363 179.344 2.019 RESID 78 (A): CA 54.216 54.216 55.005 -0.789 RESID 78 (A): CB 16.780 16.780 18.264 -1.484 RESID 78 (A): H 7.448 7.448 7.678 -0.230 RESID 79 (E): N 121.439 121.439 119.825 1.614 RESID 79 (E): C 178.435 178.435 178.093 0.342 RESID 79 (E): CA 58.108 58.108 58.554 -0.446 RESID 79 (E): CB 28.086 28.086 29.429 -1.343 RESID 79 (E): H 7.703 7.703 7.661 0.042 RESID 80 (W): N 121.542 121.542 121.444 0.098 RESID 80 (W): C 179.638 179.638 178.149 1.489 RESID 80 (W): CA 61.332 61.332 60.399 0.933 RESID 80 (W): CB 28.839 28.839 29.629 -0.790 RESID 80 (W): H 8.403 8.403 8.647 -0.244 RESID 81 (D): N 120.032 120.032 119.499 0.533 RESID 81 (D): C 178.560 178.560 178.313 0.247 RESID 81 (D): CA 57.136 57.136 57.007 0.130 RESID 81 (D): CB 38.998 38.998 40.462 -1.464 RESID 81 (D): H 8.160 8.160 8.150 0.010 RESID 82 (R): N 121.010 121.010 119.002 2.008 RESID 82 (R): C 178.218 178.218 178.370 -0.152 RESID 82 (R): CA 58.773 58.773 58.089 0.684 RESID 82 (R): CB 29.634 29.634 30.097 -0.463 RESID 82 (R): H 7.773 7.773 7.373 0.400 RESID 83 (L): N 117.073 117.073 117.963 -0.890 RESID 83 (L): C 176.303 176.303 176.084 0.219 RESID 83 (L): CA 54.728 54.728 55.727 -0.999 RESID 83 (L): CB 41.595 41.595 42.593 -0.998 RESID 83 (L): H 7.524 7.524 7.804 -0.280 RESID 84 (H): N 117.332 117.332 116.237 1.095 RESID 84 (H): CA 52.667 52.667 52.776 -0.109 RESID 84 (H): CB 26.492 26.492 28.634 -2.142 RESID 84 (H): H 7.605 7.605 7.883 -0.278 RESID 85 (P): C 177.121 177.121 176.942 0.179 RESID 85 (P): CA 62.693 62.693 62.312 0.381 RESID 85 (P): CB 30.970 30.970 32.249 -1.279 RESID 86 (V): N 121.026 121.026 119.248 1.778 RESID 86 (V): C 176.285 176.285 175.493 0.792 RESID 86 (V): CA 61.702 61.702 62.636 -0.934 RESID 86 (V): CB 31.980 31.980 32.357 -0.377 RESID 86 (V): H 8.128 8.128 8.183 -0.055 RESID 87 (H): N 125.331 125.331 126.740 -1.409 RESID 87 (H): CA 55.413 55.413 55.578 -0.165 RESID 87 (H): CB 29.192 29.192 30.502 -1.310 RESID 87 (H): H 8.764 8.764 8.707 0.057 RESID 88 (A): N 127.669 127.669 128.881 -1.212 RESID 88 (A): C 177.486 177.486 177.853 -0.367 RESID 88 (A): CA 51.838 51.838 52.645 -0.807 RESID 88 (A): CB 18.382 18.382 19.602 -1.220 RESID 88 (A): H 8.390 8.390 8.448 -0.058 RESID 89 (G): N 109.329 109.329 108.660 0.669 RESID 89 (G): C 171.236 171.236 173.002 -1.766 RESID 89 (G): CA 43.948 43.948 44.293 -0.345 RESID 89 (G): H 7.941 7.941 8.163 -0.222 RESID 90 (P): C 176.958 176.958 175.980 0.978 RESID 90 (P): CA 62.511 62.511 62.412 0.099 RESID 90 (P): CB 31.228 31.228 32.302 -1.074 RESID 91 (I): N 122.182 122.182 122.098 0.084 RESID 91 (I): C 175.783 175.783 176.102 -0.319 RESID 91 (I): CA 59.715 59.715 59.719 -0.004 RESID 91 (I): CB 37.690 37.690 37.860 -0.170 RESID 91 (I): H 8.241 8.241 8.193 0.048 RESID 92 (A): N 130.752 130.752 130.554 0.198 RESID 92 (A): C 175.049 175.049 176.932 -1.883 RESID 92 (A): CA 50.053 50.053 50.908 -0.855 RESID 92 (A): CB 17.025 17.025 18.504 -1.479 RESID 92 (A): H 8.263 8.263 8.352 -0.089 RESID 93 (P): C 178.175 178.175 177.159 1.016 RESID 93 (P): CA 63.531 63.531 64.462 -0.931 RESID 93 (P): CB 30.598 30.598 31.840 -1.242 RESID 94 (G): N 112.274 112.274 103.838 8.436 RESID 94 (G): C 174.269 174.269 173.743 0.526 RESID 94 (G): CA 44.950 44.950 44.896 0.054 RESID 94 (G): H 8.613 8.613 8.110 0.503 RESID 95 (Q): N 120.049 120.049 118.701 1.348 RESID 95 (Q): C 175.195 175.195 175.187 0.008 RESID 95 (Q): CA 54.181 54.181 53.872 0.309 RESID 95 (Q): CB 28.964 28.964 31.441 -2.477 RESID 95 (Q): H 7.788 7.788 7.886 -0.098 RESID 96 (M): N 121.542 121.542 117.925 3.617 RESID 96 (M): C 176.075 176.075 175.543 0.532 RESID 96 (M): CA 54.302 54.302 53.687 0.615 RESID 96 (M): CB 33.487 33.487 33.418 0.069 RESID 96 (M): H 8.414 8.414 8.251 0.163 RESID 97 (R): N 123.895 123.895 124.138 -0.243 RESID 97 (R): C 174.886 174.886 176.075 -1.189 RESID 97 (R): CA 54.851 54.851 56.257 -1.406 RESID 97 (R): CB 29.102 29.102 31.357 -2.255 RESID 97 (R): H 8.668 8.668 8.541 0.127 RESID 98 (E): N 123.454 123.454 125.990 -2.536 RESID 98 (E): C 174.698 174.698 175.165 -0.467 RESID 98 (E): CA 53.934 53.934 54.489 -0.555 RESID 98 (E): CB 28.870 28.870 29.079 -0.209 RESID 98 (E): H 8.640 8.640 8.828 -0.188 RESID 99 (P): C 177.310 177.310 176.934 0.376 RESID 99 (P): CA 62.255 62.255 61.932 0.323 RESID 100 (R): N 122.249 122.249 121.659 0.590 RESID 100 (R): C 178.541 178.541 178.431 0.110 RESID 100 (R): CA 52.791 52.791 54.502 -1.711 RESID 100 (R): CB 29.651 29.651 31.936 -2.285 RESID 100 (R): H 9.705 9.705 8.626 1.079 RESID 101 (G): N 117.171 117.171 108.819 8.352 RESID 101 (G): C 176.082 176.082 175.985 0.097 RESID 101 (G): CA 47.978 47.978 47.610 0.368 RESID 101 (G): H 11.576 11.576 9.261 2.315 RESID 102 (S): N 115.107 115.107 115.410 -0.303 RESID 102 (S): C 176.928 176.928 175.874 1.054 RESID 102 (S): CA 60.505 60.505 60.743 -0.238 RESID 102 (S): CB 61.273 61.273 62.514 -1.240 RESID 102 (S): H 9.200 9.200 8.447 0.753 RESID 103 (D): N 123.327 123.327 123.080 0.247 RESID 103 (D): C 179.792 179.792 178.170 1.622 RESID 103 (D): CA 56.436 56.436 57.212 -0.776 RESID 103 (D): CB 40.660 40.660 40.438 0.222 RESID 103 (D): H 7.313 7.313 7.364 -0.051 RESID 104 (I): N 126.089 126.089 119.021 7.068 RESID 104 (I): C 172.708 172.708 176.520 -3.812 RESID 104 (I): CA 65.268 65.268 64.008 1.260 RESID 104 (I): CB 35.733 35.733 37.434 -1.701 RESID 104 (I): H 7.376 7.376 7.447 -0.071 RESID 105 (A): N 112.574 112.574 118.250 -5.676 RESID 105 (A): C 177.245 177.245 177.576 -0.331 RESID 105 (A): CA 50.158 50.158 51.630 -1.472 RESID 105 (A): CB 17.583 17.583 19.130 -1.546 RESID 105 (A): H 6.905 6.905 7.550 -0.645 RESID 106 (G): N 102.545 102.545 106.596 -4.051 RESID 106 (G): C 173.806 173.806 175.595 -1.789 RESID 106 (G): CA 44.935 44.935 45.995 -1.060 RESID 106 (G): H 6.901 6.901 7.388 -0.487 RESID 107 (T): N 113.545 113.545 113.683 -0.138 RESID 107 (T): C 176.994 176.994 175.860 1.134 RESID 107 (T): CA 63.491 63.491 64.334 -0.843 RESID 107 (T): CB 68.163 68.163 68.965 -0.802 RESID 107 (T): H 8.167 8.167 7.796 0.371 RESID 108 (T): N 106.587 106.587 111.530 -4.943 RESID 108 (T): C 173.286 173.286 174.126 -0.840 RESID 108 (T): CA 60.644 60.644 61.342 -0.698 RESID 108 (T): CB 68.841 68.841 69.562 -0.721 RESID 108 (T): H 7.078 7.078 7.565 -0.487 RESID 109 (S): N 112.545 112.545 116.157 -3.612 RESID 109 (S): C 174.072 174.072 173.376 0.696 RESID 109 (S): CA 53.759 53.759 57.272 -3.513 RESID 109 (S): CB 65.925 65.925 65.124 0.801 RESID 109 (S): H 7.063 7.063 7.895 -0.832 RESID 110 (T): N 113.000 113.000 114.133 -1.133 RESID 110 (T): C 175.876 175.876 175.848 0.028 RESID 110 (T): CA 59.109 59.109 60.394 -1.285 RESID 110 (T): CB 70.769 70.769 70.275 0.494 RESID 110 (T): H 8.787 8.787 8.182 0.605 RESID 111 (L): N 122.955 122.955 123.029 -0.074 RESID 111 (L): C 178.190 178.190 179.068 -0.878 RESID 111 (L): CA 57.509 57.509 58.286 -0.777 RESID 111 (L): CB 39.984 39.984 41.022 -1.038 RESID 111 (L): H 8.744 8.744 8.663 0.081 RESID 112 (Q): N 116.038 116.038 117.559 -1.521 RESID 112 (Q): C 179.694 179.694 178.415 1.279 RESID 112 (Q): CA 59.104 59.104 59.694 -0.590 RESID 112 (Q): CB 26.831 26.831 27.930 -1.099 RESID 112 (Q): H 8.087 8.087 8.754 -0.667 RESID 113 (E): N 121.141 121.141 119.206 1.935 RESID 113 (E): C 177.739 177.739 179.120 -1.381 RESID 113 (E): CA 58.363 58.363 58.939 -0.576 RESID 113 (E): CB 28.268 28.268 28.955 -0.687 RESID 113 (E): H 7.597 7.597 7.655 -0.058 RESID 114 (Q): N 118.191 118.191 119.605 -1.414 RESID 114 (Q): C 178.242 178.242 178.796 -0.554 RESID 114 (Q): CA 59.584 59.584 59.399 0.185 RESID 114 (Q): CB 26.944 26.944 28.950 -2.006 RESID 114 (Q): H 7.939 7.939 8.230 -0.291 RESID 115 (I): N 118.450 118.450 120.059 -1.609 RESID 115 (I): C 179.560 179.560 178.158 1.402 RESID 115 (I): CA 65.128 65.128 64.967 0.161 RESID 115 (I): CB 37.374 37.374 37.741 -0.367 RESID 115 (I): H 8.568 8.568 8.665 -0.097 RESID 116 (G): N 111.333 111.333 108.217 3.116 RESID 116 (G): C 176.068 176.068 175.574 0.494 RESID 116 (G): CA 46.753 46.753 46.808 -0.055 RESID 116 (G): H 8.096 8.096 8.115 -0.019 RESID 117 (W): N 121.898 121.898 120.973 0.925 RESID 117 (W): C 178.922 178.922 178.278 0.644 RESID 117 (W): CA 61.621 61.621 58.578 3.043 RESID 117 (W): CB 26.857 26.857 29.503 -2.646 RESID 117 (W): H 8.209 8.209 7.801 0.408 RESID 118 (M): N 116.542 116.542 117.981 -1.439 RESID 118 (M): C 177.388 177.388 177.334 0.054 RESID 118 (M): CA 59.236 59.236 57.760 1.476 RESID 118 (M): CB 33.926 33.926 32.485 1.441 RESID 118 (M): H 8.444 8.444 8.378 0.066 RESID 119 (T): N 105.059 105.059 108.518 -3.459 RESID 119 (T): C 173.698 173.698 174.521 -0.823 RESID 119 (T): CA 60.733 60.733 61.773 -1.040 RESID 119 (T): CB 69.513 69.513 69.414 0.099 RESID 119 (T): H 7.846 7.846 7.830 0.016 RESID 120 (H): N 123.771 123.771 123.787 -0.016 RESID 120 (H): CA 56.833 56.833 56.575 0.258 RESID 120 (H): CB 28.064 28.064 31.707 -3.643 RESID 120 (H): H 7.164 7.164 7.705 -0.541 RESID 121 (N): N 119.903 119.903 119.244 0.659 RESID 121 (N): C 172.676 172.676 173.025 -0.349 RESID 121 (N): CA 48.856 48.856 50.672 -1.817 RESID 121 (N): CB 39.097 39.097 38.423 0.674 RESID 121 (N): H 7.343 7.343 7.361 -0.018 RESID 123 (P): C 177.534 177.534 176.085 1.449 RESID 123 (P): CA 63.741 63.741 63.221 0.520 RESID 123 (P): CB 31.775 31.775 32.269 -0.494 RESID 124 (I): N 122.849 122.849 121.978 0.871 RESID 124 (I): C 176.283 176.283 174.824 1.459 RESID 124 (I): CA 58.730 58.730 57.209 1.522 RESID 124 (I): CB 37.233 37.233 37.930 -0.697 RESID 124 (I): H 8.169 8.169 8.658 -0.489 RESID 125 (P): C 176.868 176.868 177.690 -0.822 RESID 125 (P): CA 62.385 62.385 62.055 0.330 RESID 125 (P): CB 27.782 27.782 29.762 -1.980 RESID 126 (V): N 116.294 116.294 118.615 -2.321 RESID 126 (V): C 176.590 176.590 177.195 -0.605 RESID 126 (V): CA 65.363 65.363 65.712 -0.349 RESID 126 (V): CB 29.835 29.835 30.446 -0.611 RESID 126 (V): H 8.970 8.970 8.117 0.853 RESID 127 (G): N 106.447 106.447 108.850 -2.403 RESID 127 (G): C 174.703 174.703 175.756 -1.053 RESID 127 (G): CA 46.749 46.749 47.259 -0.510 RESID 127 (G): H 7.652 7.652 8.612 -0.960 RESID 128 (E): N 121.623 121.623 122.133 -0.510 RESID 128 (E): C 179.564 179.564 178.950 0.614 RESID 128 (E): CA 57.803 57.803 59.111 -1.308 RESID 128 (E): CB 28.431 28.431 29.443 -1.012 RESID 128 (E): H 7.487 7.487 7.516 -0.029 RESID 129 (I): N 121.512 121.512 120.341 1.171 RESID 129 (I): C 176.160 176.160 177.279 -1.119 RESID 129 (I): CA 64.812 64.812 64.997 -0.185 RESID 129 (I): CB 37.048 37.048 37.554 -0.506 RESID 129 (I): H 7.989 7.989 8.010 -0.021 RESID 130 (Y): N 117.173 117.173 119.473 -2.300 RESID 130 (Y): C 178.253 178.253 177.090 1.163 RESID 130 (Y): CA 55.781 55.781 59.816 -4.035 RESID 130 (Y): CB 35.821 35.821 37.794 -1.972 RESID 130 (Y): H 7.165 7.165 7.634 -0.469 RESID 131 (K): N 116.783 116.783 119.507 -2.724 RESID 131 (K): C 177.704 177.704 178.736 -1.032 RESID 131 (K): CA 59.987 59.987 59.707 0.280 RESID 131 (K): CB 31.065 31.065 32.099 -1.034 RESID 131 (K): H 7.893 7.893 7.770 0.123 RESID 132 (R): N 118.109 118.109 119.627 -1.518 RESID 132 (R): C 179.163 179.163 178.777 0.386 RESID 132 (R): CA 59.443 59.443 59.356 0.087 RESID 132 (R): CB 28.311 28.311 29.861 -1.550 RESID 132 (R): H 7.444 7.444 7.745 -0.301 RESID 133 (W): N 122.208 122.208 118.940 3.268 RESID 133 (W): C 178.412 178.412 179.069 -0.657 RESID 133 (W): CA 57.982 57.982 59.054 -1.072 RESID 133 (W): CB 28.473 28.473 28.455 0.018 RESID 133 (W): H 7.848 7.848 7.581 0.267 RESID 134 (I): N 119.377 119.377 120.036 -0.659 RESID 134 (I): C 178.229 178.229 178.307 -0.078 RESID 134 (I): CA 64.967 64.967 65.828 -0.861 RESID 134 (I): CB 36.899 36.899 37.518 -0.619 RESID 134 (I): H 8.366 8.366 7.931 0.435 RESID 135 (I): N 121.583 121.583 120.097 1.486 RESID 135 (I): C 178.458 178.458 177.993 0.465 RESID 135 (I): CA 65.759 65.759 65.682 0.077 RESID 135 (I): CB 36.560 36.560 37.670 -1.110 RESID 135 (I): H 8.721 8.721 8.118 0.603 RESID 136 (L): N 122.910 122.910 119.880 3.030 RESID 136 (L): C 180.667 180.667 179.301 1.366 RESID 136 (L): CA 58.390 58.390 58.083 0.307 RESID 136 (L): CB 40.278 40.278 41.297 -1.019 RESID 136 (L): H 8.195 8.195 8.280 -0.085 RESID 137 (G): N 108.295 108.295 107.110 1.185 RESID 137 (G): C 175.559 175.559 176.082 -0.523 RESID 137 (G): CA 47.061 47.061 47.070 -0.009 RESID 137 (G): H 8.105 8.105 7.980 0.125 RESID 138 (L): N 123.082 123.082 122.775 0.307 RESID 138 (L): C 178.850 178.850 178.674 0.176 RESID 138 (L): CA 57.568 57.568 57.744 -0.176 RESID 138 (L): CB 40.986 40.986 41.627 -0.641 RESID 138 (L): H 9.333 9.333 8.354 0.979 RESID 139 (N): N 117.938 117.938 117.893 0.045 RESID 139 (N): C 177.742 177.742 177.414 0.328 RESID 139 (N): CA 56.583 56.583 56.310 0.273 RESID 139 (N): CB 38.574 38.574 37.629 0.945 RESID 139 (N): H 8.607 8.607 8.482 0.126 RESID 140 (K): N 119.634 119.634 120.555 -0.921 RESID 140 (K): C 178.941 178.941 179.174 -0.233 RESID 140 (K): CA 59.532 59.532 59.372 0.160 RESID 140 (K): CB 31.590 31.590 32.328 -0.738 RESID 140 (K): H 7.489 7.489 7.568 -0.079 RESID 141 (I): N 120.495 120.495 120.351 0.144 RESID 141 (I): C 178.242 178.242 177.867 0.375 RESID 141 (I): CA 64.715 64.715 65.321 -0.606 RESID 141 (I): CB 37.361 37.361 37.878 -0.517 RESID 141 (I): H 7.820 7.820 7.991 -0.171 RESID 142 (V): N 118.963 118.963 118.992 -0.029 RESID 142 (V): C 178.837 178.837 177.914 0.923 RESID 142 (V): CA 65.102 65.102 65.843 -0.741 RESID 142 (V): CB 30.802 30.802 31.223 -0.421 RESID 142 (V): H 8.420 8.420 8.182 0.238 RESID 143 (R): N 118.110 118.110 119.907 -1.797 RESID 143 (R): C 177.905 177.905 177.962 -0.057 RESID 143 (R): CA 58.020 58.020 58.682 -0.662 RESID 143 (R): CB 29.103 29.103 30.319 -1.216 RESID 143 (R): H 7.513 7.513 8.050 -0.537 RESID 144 (M): N 118.063 118.063 117.420 0.643 RESID 144 (M): CA 57.002 57.002 56.864 0.138 RESID 144 (M): CB 31.937 31.937 32.786 -0.849 RESID 144 (M): H 7.708 7.708 7.709 -0.001 RESID 150 (I): C 175.950 175.950 177.308 -1.358 RESID 150 (I): CA 54.937 54.937 63.680 -8.743 RESID 151 (L): N 121.739 121.739 119.219 2.520 RESID 151 (L): C 179.081 179.081 177.671 1.410 RESID 151 (L): CA 57.887 57.887 57.632 0.255 RESID 151 (L): CB 40.276 40.276 41.797 -1.521 RESID 151 (L): H 8.088 8.088 8.206 -0.118 RESID 152 (D): N 116.919 116.919 117.215 -0.296 RESID 152 (D): CA 54.733 54.733 53.233 1.500 RESID 152 (D): CB 37.577 37.577 41.688 -4.111 RESID 152 (D): H 8.280 8.280 7.777 0.503 RESID 154 (R): C 175.767 175.767 175.734 0.033 RESID 154 (R): CA 53.765 53.765 53.726 0.039 RESID 154 (R): CB 31.828 31.828 33.443 -1.615 RESID 155 (Q): N 127.597 127.597 126.479 1.118 RESID 155 (Q): C 177.138 177.138 174.744 2.394 RESID 155 (Q): CA 55.402 55.402 55.820 -0.418 RESID 155 (Q): CB 26.369 26.369 29.427 -3.058 RESID 155 (Q): H 7.702 7.702 7.737 -0.035 RESID 156 (G): N 116.971 116.971 112.580 4.391 RESID 156 (G): C 173.487 173.487 175.017 -1.530 RESID 156 (G): CA 44.620 44.620 42.995 1.625 RESID 156 (G): H 9.766 9.766 8.459 1.307 RESID 157 (P): C 177.024 177.024 177.066 -0.042 RESID 157 (P): CA 65.236 65.236 64.660 0.576 RESID 158 (K): N 115.398 115.398 114.691 0.707 RESID 158 (K): C 175.647 175.647 175.901 -0.254 RESID 158 (K): CA 53.552 53.552 54.721 -1.169 RESID 158 (K): CB 31.288 31.288 32.600 -1.312 RESID 158 (K): H 8.449 8.449 7.914 0.535 RESID 159 (E): N 126.015 126.015 123.380 2.635 RESID 159 (E): C 174.613 174.613 174.942 -0.329 RESID 159 (E): CA 53.094 53.094 53.588 -0.494 RESID 159 (E): CB 30.960 30.960 30.242 0.718 RESID 159 (E): H 6.965 6.965 7.575 -0.610 RESID 160 (P): C 177.549 177.549 177.087 0.462 RESID 160 (P): CA 62.981 62.981 63.162 -0.181 RESID 160 (P): CB 31.569 31.569 32.138 -0.569 RESID 161 (F): N 128.330 128.330 125.670 2.660 RESID 161 (F): C 176.802 176.802 177.074 -0.272 RESID 161 (F): CA 62.509 62.509 62.390 0.119 RESID 161 (F): CB 38.425 38.425 39.794 -1.369 RESID 161 (F): H 9.365 9.365 9.142 0.223 RESID 162 (R): N 115.935 115.935 118.767 -2.832 RESID 162 (R): C 177.306 177.306 177.321 -0.015 RESID 162 (R): CA 59.309 59.309 59.564 -0.255 RESID 162 (R): CB 28.973 28.973 29.533 -0.560 RESID 162 (R): H 8.955 8.955 8.558 0.397 RESID 163 (D): N 119.341 119.341 119.245 0.096 RESID 163 (D): C 178.200 178.200 178.169 0.031 RESID 163 (D): CA 56.673 56.673 57.041 -0.368 RESID 163 (D): CB 39.404 39.404 40.602 -1.198 RESID 163 (D): H 6.915 6.915 7.739 -0.824 RESID 164 (Y): N 124.517 124.517 122.087 2.430 RESID 164 (Y): C 176.010 176.010 176.862 -0.852 RESID 164 (Y): CA 59.022 59.022 61.095 -2.073 RESID 164 (Y): CB 37.334 37.334 37.986 -0.652 RESID 164 (Y): H 7.449 7.449 7.611 -0.162 RESID 165 (V): N 120.308 120.308 118.996 1.312 RESID 165 (V): C 177.809 177.809 177.867 -0.058 RESID 165 (V): CA 66.119 66.119 66.761 -0.642 RESID 165 (V): CB 30.516 30.516 31.015 -0.499 RESID 165 (V): H 8.233 8.233 7.958 0.275 RESID 166 (D): N 118.556 118.556 119.331 -0.775 RESID 166 (D): C 178.967 178.967 178.674 0.293 RESID 166 (D): CA 57.397 57.397 57.462 -0.065 RESID 166 (D): CB 40.402 40.402 40.161 0.241 RESID 166 (D): H 7.477 7.477 7.779 -0.302 RESID 167 (R): N 119.305 119.305 120.162 -0.857 RESID 167 (R): C 179.130 179.130 178.345 0.785 RESID 167 (R): CA 59.632 59.632 59.536 0.096 RESID 167 (R): CB 29.301 29.301 30.223 -0.922 RESID 167 (R): H 7.763 7.763 7.960 -0.197 RESID 168 (F): N 124.615 124.615 120.918 3.697 RESID 168 (F): CA 61.879 61.879 61.737 0.142 RESID 168 (F): H 8.964 8.964 8.588 0.376 RESID 193 (N): C 175.073 175.073 173.876 1.197 RESID 193 (N): CA 52.412 52.412 52.704 -0.292 RESID 193 (N): CB 37.527 37.527 39.822 -2.295 RESID 194 (A): N 124.930 124.930 122.176 2.754 RESID 194 (A): C 175.707 175.707 176.361 -0.654 RESID 194 (A): CA 51.299 51.299 51.783 -0.485 RESID 194 (A): CB 17.885 17.885 19.578 -1.693 RESID 194 (A): H 7.170 7.170 7.475 -0.305 RESID 195 (N): N 119.594 119.594 118.931 0.663 RESID 195 (N): C 172.979 172.979 175.310 -2.331 RESID 195 (N): CA 50.967 50.967 52.052 -1.085 RESID 195 (N): CB 34.808 34.808 37.733 -2.925 RESID 195 (N): H 8.983 8.983 8.537 0.446 RESID 196 (P): C 178.957 178.957 178.166 0.791 RESID 196 (P): CA 66.313 66.313 66.044 0.269 RESID 196 (P): CB 31.188 31.188 31.788 -0.600 RESID 197 (D): N 115.874 115.874 117.240 -1.366 RESID 197 (D): C 179.114 179.114 178.095 1.019 RESID 197 (D): CA 56.882 56.882 56.374 0.507 RESID 197 (D): CB 40.320 40.320 40.666 -0.346 RESID 197 (D): H 7.625 7.625 9.188 -1.563 RESID 198 (C): N 116.924 116.924 119.240 -2.316 RESID 198 (C): C 176.465 176.465 176.133 0.332 RESID 198 (C): CA 63.169 63.169 61.794 1.375 RESID 198 (C): CB 27.167 27.167 28.240 -1.073 RESID 198 (C): H 8.464 8.464 7.872 0.592 RESID 199 (K): N 122.133 122.133 121.283 0.850 RESID 199 (K): C 178.115 178.115 178.284 -0.169 RESID 199 (K): CA 60.964 60.964 60.148 0.816 RESID 199 (K): CB 31.361 31.361 32.413 -1.052 RESID 199 (K): H 9.412 9.412 8.526 0.886 RESID 200 (T): N 113.262 113.262 112.637 0.625 RESID 200 (T): C 176.415 176.415 176.581 -0.166 RESID 200 (T): CA 66.219 66.219 65.614 0.605 RESID 200 (T): CB 68.297 68.297 68.654 -0.357 RESID 200 (T): H 7.494 7.494 7.678 -0.184 RESID 201 (I): N 122.732 122.732 121.161 1.571 RESID 201 (I): C 178.415 178.415 178.076 0.339 RESID 201 (I): CA 63.967 63.967 62.734 1.233 RESID 201 (I): CB 37.242 37.242 37.090 0.152 RESID 201 (I): H 6.728 6.728 7.132 -0.404 RESID 202 (L): N 119.251 119.251 120.725 -1.474 RESID 202 (L): C 180.658 180.658 179.164 1.494 RESID 202 (L): CA 57.064 57.064 57.873 -0.809 RESID 202 (L): CB 40.987 40.987 41.324 -0.337 RESID 202 (L): H 8.385 8.385 8.554 -0.169 RESID 203 (K): N 119.240 119.240 118.569 0.671 RESID 203 (K): C 178.347 178.347 177.095 1.252 RESID 203 (K): CA 58.297 58.297 57.947 0.350 RESID 203 (K): CB 30.704 30.704 32.539 -1.835 RESID 203 (K): H 8.395 8.395 8.462 -0.067 RESID 204 (A): N 120.584 120.584 121.078 -0.494 RESID 204 (A): C 178.811 178.811 177.588 1.223 RESID 204 (A): CA 52.939 52.939 51.771 1.168 RESID 204 (A): CB 17.462 17.462 19.313 -1.851 RESID 204 (A): H 7.115 7.115 7.420 -0.305 RESID 205 (L): N 118.684 118.684 120.261 -1.577 RESID 205 (L): C 178.468 178.468 177.480 0.988 RESID 205 (L): CA 55.890 55.890 54.111 1.778 RESID 205 (L): CB 41.404 41.404 42.801 -1.397 RESID 205 (L): H 7.352 7.352 7.185 0.167 RESID 206 (G): N 104.984 104.984 107.551 -2.567 RESID 206 (G): C 171.732 171.732 174.629 -2.897 RESID 206 (G): CA 43.912 43.912 44.376 -0.464 RESID 206 (G): H 7.381 7.381 8.369 -0.988 RESID 207 (P): C 178.227 178.227 177.661 0.566 RESID 207 (P): CA 63.017 63.017 63.806 -0.790 RESID 207 (P): CB 30.945 30.945 32.032 -1.087 RESID 208 (G): N 110.320 110.320 106.300 4.020 RESID 208 (G): C 174.622 174.622 173.548 1.074 RESID 208 (G): CA 44.911 44.911 44.165 0.746 RESID 208 (G): H 8.686 8.686 8.187 0.499 RESID 209 (A): N 123.707 123.707 123.711 -0.004 RESID 209 (A): C 177.737 177.737 177.636 0.101 RESID 209 (A): CA 52.003 52.003 52.505 -0.502 RESID 209 (A): CB 18.744 18.744 19.260 -0.516 RESID 209 (A): H 7.150 7.150 7.610 -0.460 RESID 210 (T): N 113.619 113.619 118.978 -5.359 RESID 210 (T): C 175.876 175.876 176.162 -0.286 RESID 210 (T): CA 60.024 60.024 61.054 -1.030 RESID 210 (T): CB 70.901 70.901 70.077 0.824 RESID 210 (T): H 8.527 8.527 7.796 0.731 RESID 211 (L): N 122.955 122.955 125.436 -2.481 RESID 211 (L): C 179.156 179.156 179.044 0.112 RESID 211 (L): CA 57.708 57.708 58.748 -1.040 RESID 211 (L): CB 40.105 40.105 41.623 -1.518 RESID 211 (L): H 8.744 8.744 8.721 0.023 RESID 212 (E): N 117.895 117.895 119.377 -1.482 RESID 212 (E): C 179.562 179.562 178.649 0.913 RESID 212 (E): CA 59.890 59.890 59.835 0.055 RESID 212 (E): CB 28.175 28.175 29.182 -1.007 RESID 212 (E): H 8.475 8.475 8.851 -0.376 RESID 213 (E): N 120.952 120.952 118.872 2.080 RESID 213 (E): C 180.145 180.145 179.132 1.013 RESID 213 (E): CA 58.972 58.972 59.262 -0.290 RESID 213 (E): CB 28.702 28.702 29.382 -0.680 RESID 213 (E): H 7.697 7.697 7.451 0.246 RESID 214 (M): N 120.336 120.336 119.067 1.269 RESID 214 (M): C 177.479 177.479 178.386 -0.907 RESID 214 (M): CA 59.799 59.799 59.728 0.071 RESID 214 (M): CB 32.189 32.189 32.652 -0.463 RESID 214 (M): H 8.425 8.425 8.430 -0.005 RESID 215 (M): N 117.288 117.288 119.612 -2.324 RESID 215 (M): C 179.727 179.727 178.199 1.528 RESID 215 (M): CA 58.940 58.940 58.297 0.643 RESID 215 (M): CB 31.779 31.779 32.022 -0.243 RESID 215 (M): H 8.724 8.724 8.381 0.343 RESID 216 (T): N 117.071 117.071 115.516 1.555 RESID 216 (T): C 176.723 176.723 177.122 -0.399 RESID 216 (T): CA 66.075 66.075 66.187 -0.112 RESID 216 (T): CB 68.086 68.086 68.701 -0.615 RESID 216 (T): H 8.249 8.249 7.998 0.251 RESID 217 (A): N 123.326 123.326 124.383 -1.057 RESID 217 (A): C 179.598 179.598 178.557 1.041 RESID 217 (A): CA 54.428 54.428 54.439 -0.011 RESID 217 (A): CB 18.026 18.026 18.433 -0.407 RESID 217 (A): H 7.888 7.888 8.074 -0.186 RESID 218 (C): N 111.345 111.345 116.368 -5.023 RESID 218 (C): C 175.569 175.569 174.155 1.414 RESID 218 (C): CA 59.945 59.945 58.537 1.408 RESID 218 (C): CB 27.627 27.627 27.930 -0.303 RESID 218 (C): H 7.323 7.323 7.655 -0.332 RESID 219 (Q): N 122.489 122.489 121.735 0.754 RESID 219 (Q): C 176.515 176.515 176.335 0.180 RESID 219 (Q): CA 57.867 57.867 57.397 0.470 RESID 219 (Q): CB 27.685 27.685 28.870 -1.185 RESID 219 (Q): H 7.449 7.449 7.450 -0.001 RESID 220 (G): N 109.961 109.961 114.238 -4.277 RESID 220 (G): C 174.537 174.537 174.064 0.473 RESID 220 (G): CA 44.908 44.908 45.458 -0.550 RESID 220 (G): H 8.537 8.537 8.726 -0.189 N HA C CA CB H RESID 3 (V): 3.284 ----- -0.150 -1.125 -1.406 -0.060 RESID 4 (Q): -0.411 ----- 1.269 0.121 -0.676 -0.029 RESID 5 (N): 1.532 ----- -0.307 -2.576 -1.544 -0.048 RESID 6 (L): -3.576 ----- 0.293 -0.173 -0.936 -0.615 RESID 7 (Q): 0.044 ----- -0.066 0.095 -0.904 -0.929 RESID 8 (G): 2.210 ----- 0.156 -0.180 ----- 0.448 RESID 9 (Q): 1.266 ----- -0.423 -1.200 -0.479 -0.169 RESID 10 (M): -1.706 ----- 0.085 -0.724 -0.695 -0.182 RESID 11 (V): -4.130 ----- 0.186 0.317 -1.820 0.027 RESID 12 (H): -1.876 ----- ----- 1.082 1.165 0.170 RESID 13 (Q): -0.796 ----- -0.349 -0.603 0.535 0.030 RESID 14 (A): -3.099 ----- 0.014 -0.687 -1.608 -0.233 RESID 15 (I): -1.336 ----- -1.669 -0.553 -0.557 -0.241 RESID 16 (S): 0.229 ----- -0.057 -1.572 -0.398 0.186 RESID 17 (P): ----- ----- 1.118 -0.382 -0.591 ----- RESID 18 (R): -0.079 ----- 0.900 -0.321 -0.118 -0.943 RESID 19 (T): 4.406 ----- -0.877 0.439 -0.931 0.361 RESID 20 (L): -2.314 ----- -0.037 -0.426 -1.465 -0.546 RESID 21 (N): -1.191 ----- -0.333 -0.285 -0.176 0.121 RESID 22 (A): -1.214 ----- ----- -0.705 -0.778 -0.330 RESID 23 (W): ----- ----- -2.108 -1.830 ----- ----- RESID 24 (V): -1.080 ----- 0.405 1.357 -0.570 -0.027 RESID 25 (K): -2.153 ----- -0.285 -0.400 -1.306 0.060 RESID 26 (V): ----- ----- -0.496 -1.048 ----- ----- RESID 27 (V): 1.181 ----- 1.197 -0.733 ----- -0.174 RESID 28 (E): 1.257 ----- -0.969 -0.527 -0.396 0.556 RESID 29 (E): -2.006 ----- -0.122 -0.018 -0.414 -0.047 RESID 30 (K): -3.674 ----- 1.031 0.808 1.393 0.024 RESID 31 (A): -0.065 ----- -2.838 -1.776 -1.856 0.374 RESID 32 (F): -2.740 ----- 0.089 1.368 -1.315 -1.202 RESID 33 (S): -4.229 ----- -0.881 -0.759 -0.671 -0.466 RESID 34 (P): ----- ----- 0.113 0.314 -1.044 ----- RESID 35 (E): -1.576 ----- -1.160 -0.642 -0.344 -0.278 RESID 36 (V): -2.085 ----- -1.178 -1.372 -1.020 0.270 RESID 37 (I): -1.099 ----- 0.292 0.875 -1.096 -0.166 RESID 38 (P): ----- ----- 1.148 -0.939 -1.891 ----- RESID 39 (M): -0.254 ----- -1.030 0.551 -0.443 -0.525 RESID 40 (F): -0.031 ----- 1.726 0.002 -1.058 -0.214 RESID 41 (S): -0.597 ----- 0.033 0.791 ----- 0.246 RESID 42 (A): -0.728 ----- 0.226 -0.242 -1.508 0.200 RESID 43 (L): ----- ----- -1.845 -1.332 ----- ----- RESID 44 (S): -3.100 ----- 1.465 -0.971 -0.068 -0.450 RESID 45 (E): 4.435 ----- 1.114 0.339 -1.302 -0.017 RESID 46 (G): 4.705 ----- 0.070 0.546 ----- 0.810 RESID 47 (A): -4.329 ----- 1.205 0.717 -0.047 -0.012 RESID 48 (T): -6.314 ----- 0.092 -0.225 0.125 0.637 RESID 49 (P): ----- ----- -1.579 0.436 -1.843 ----- RESID 50 (Q): -1.032 ----- 1.104 0.698 0.138 0.182 RESID 51 (D): 0.091 ----- -0.865 -0.114 0.140 0.181 RESID 52 (L): 0.640 ----- -0.179 -0.488 -2.415 -0.297 RESID 53 (N): 1.401 ----- 0.523 -0.031 -1.774 0.231 RESID 54 (T): 2.374 ----- 0.251 -0.135 -1.046 0.336 RESID 55 (M): 0.630 ----- 0.374 2.064 0.258 -0.088 RESID 56 (L): 1.341 ----- -0.566 0.378 -1.228 0.506 RESID 57 (N): -1.270 ----- -0.800 -1.142 -0.719 -0.218 RESID 58 (T): -3.877 ----- -0.727 -2.168 -0.277 -0.277 RESID 59 (V): 4.766 ----- -0.659 2.475 -0.367 -0.182 RESID 60 (G): 2.217 ----- -0.739 -2.235 ----- 0.768 RESID 61 (G): 0.561 ----- -1.371 -0.901 ----- -0.050 RESID 62 (H): -3.045 ----- ----- 0.288 -0.021 0.670 RESID 63 (Q): -4.641 ----- 1.092 0.502 -1.486 0.282 RESID 64 (A): 0.225 ----- 1.420 -0.154 -1.273 0.151 RESID 65 (A): 0.361 ----- -0.053 -0.648 -1.102 -0.281 RESID 66 (M): -3.116 ----- 1.283 -1.924 -2.260 -0.147 RESID 67 (Q): 1.370 ----- 0.143 -0.645 -1.670 0.046 RESID 68 (M): -0.394 ----- 1.367 0.982 -0.437 -0.098 RESID 69 (L): 2.108 ----- -0.017 -0.309 -0.896 -0.129 RESID 70 (K): 0.415 ----- -0.413 -0.367 -1.017 -0.039 RESID 71 (E): 1.019 ----- 0.253 -0.559 -1.085 0.177 RESID 72 (T): 1.280 ----- -0.447 -0.189 -0.452 0.087 RESID 73 (I): 0.246 ----- -0.762 -0.182 -0.858 -0.361 RESID 74 (N): -1.142 ----- 1.230 -0.867 -1.346 -0.426 RESID 75 (E): 2.465 ----- 0.512 -0.388 -0.848 -0.002 RESID 76 (E): 1.901 ----- 0.934 -0.661 -2.285 -0.077 RESID 77 (A): 3.007 ----- -0.692 -0.454 -1.334 0.308 RESID 78 (A): -0.643 ----- 2.019 -0.789 -1.484 -0.230 RESID 79 (E): 1.614 ----- 0.342 -0.446 -1.343 0.042 RESID 80 (W): 0.098 ----- 1.489 0.933 -0.790 -0.244 RESID 81 (D): 0.533 ----- 0.247 0.130 -1.464 0.010 RESID 82 (R): 2.008 ----- -0.152 0.684 -0.463 0.400 RESID 83 (L): -0.890 ----- 0.219 -0.999 -0.998 -0.280 RESID 84 (H): 1.095 ----- ----- -0.109 -2.142 -0.278 RESID 85 (P): ----- ----- 0.179 0.381 -1.279 ----- RESID 86 (V): 1.778 ----- 0.792 -0.934 -0.377 -0.055 RESID 87 (H): -1.409 ----- ----- -0.165 -1.310 0.057 RESID 88 (A): -1.212 ----- -0.367 -0.807 -1.220 -0.058 RESID 89 (G): 0.669 ----- -1.766 -0.345 ----- -0.222 RESID 90 (P): ----- ----- 0.978 0.099 -1.074 ----- RESID 91 (I): 0.084 ----- -0.319 -0.004 -0.170 0.048 RESID 92 (A): 0.198 ----- -1.883 -0.855 -1.479 -0.089 RESID 93 (P): ----- ----- 1.016 -0.931 -1.242 ----- RESID 94 (G): 8.436 ----- 0.526 0.054 ----- 0.503 RESID 95 (Q): 1.348 ----- 0.008 0.309 -2.477 -0.098 RESID 96 (M): 3.617 ----- 0.532 0.615 0.069 0.163 RESID 97 (R): -0.243 ----- -1.189 -1.406 -2.255 0.127 RESID 98 (E): -2.536 ----- -0.467 -0.555 -0.209 -0.188 RESID 99 (P): ----- ----- 0.376 0.323 ----- ----- RESID 100 (R): 0.590 ----- 0.110 -1.711 -2.285 1.079 RESID 101 (G): 8.352 ----- 0.097 0.368 ----- 2.315 RESID 102 (S): -0.303 ----- 1.054 -0.238 -1.240 0.753 RESID 103 (D): 0.247 ----- 1.622 -0.776 0.222 -0.051 RESID 104 (I): 7.068 ----- -3.812 1.260 -1.701 -0.071 RESID 105 (A): -5.676 ----- -0.331 -1.472 -1.546 -0.645 RESID 106 (G): -4.051 ----- -1.789 -1.060 ----- -0.487 RESID 107 (T): -0.138 ----- 1.134 -0.843 -0.802 0.371 RESID 108 (T): -4.943 ----- -0.840 -0.698 -0.721 -0.487 RESID 109 (S): -3.612 ----- 0.696 -3.513 0.801 -0.832 RESID 110 (T): -1.133 ----- 0.028 -1.285 0.494 0.605 RESID 111 (L): -0.074 ----- -0.878 -0.777 -1.038 0.081 RESID 112 (Q): -1.521 ----- 1.279 -0.590 -1.099 -0.667 RESID 113 (E): 1.935 ----- -1.381 -0.576 -0.687 -0.058 RESID 114 (Q): -1.414 ----- -0.554 0.185 -2.006 -0.291 RESID 115 (I): -1.609 ----- 1.402 0.161 -0.367 -0.097 RESID 116 (G): 3.116 ----- 0.494 -0.055 ----- -0.019 RESID 117 (W): 0.925 ----- 0.644 3.043 -2.646 0.408 RESID 118 (M): -1.439 ----- 0.054 1.476 1.441 0.066 RESID 119 (T): -3.459 ----- -0.823 -1.040 0.099 0.016 RESID 120 (H): -0.016 ----- ----- 0.258 -3.643 -0.541 RESID 121 (N): 0.659 ----- -0.349 -1.817 0.674 -0.018 RESID 123 (P): ----- ----- 1.449 0.520 -0.494 ----- RESID 124 (I): 0.871 ----- 1.459 1.522 -0.697 -0.489 RESID 125 (P): ----- ----- -0.822 0.330 -1.980 ----- RESID 126 (V): -2.321 ----- -0.605 -0.349 -0.611 0.853 RESID 127 (G): -2.403 ----- -1.053 -0.510 ----- -0.960 RESID 128 (E): -0.510 ----- 0.614 -1.308 -1.012 -0.029 RESID 129 (I): 1.171 ----- -1.119 -0.185 -0.506 -0.021 RESID 130 (Y): -2.300 ----- 1.163 -4.035 -1.972 -0.469 RESID 131 (K): -2.724 ----- -1.032 0.280 -1.034 0.123 RESID 132 (R): -1.518 ----- 0.386 0.087 -1.550 -0.301 RESID 133 (W): 3.268 ----- -0.657 -1.072 0.018 0.267 RESID 134 (I): -0.659 ----- -0.078 -0.861 -0.619 0.435 RESID 135 (I): 1.486 ----- 0.465 0.077 -1.110 0.603 RESID 136 (L): 3.030 ----- 1.366 0.307 -1.019 -0.085 RESID 137 (G): 1.185 ----- -0.523 -0.009 ----- 0.125 RESID 138 (L): 0.307 ----- 0.176 -0.176 -0.641 0.979 RESID 139 (N): 0.045 ----- 0.328 0.273 0.945 0.126 RESID 140 (K): -0.921 ----- -0.233 0.160 -0.738 -0.079 RESID 141 (I): 0.144 ----- 0.375 -0.606 -0.517 -0.171 RESID 142 (V): -0.029 ----- 0.923 -0.741 -0.421 0.238 RESID 143 (R): -1.797 ----- -0.057 -0.662 -1.216 -0.537 RESID 144 (M): 0.643 ----- ----- 0.138 -0.849 -0.001 RESID 150 (I): ----- ----- -1.358 -8.743 ----- ----- RESID 151 (L): 2.520 ----- 1.410 0.255 -1.521 -0.118 RESID 152 (D): -0.296 ----- ----- 1.500 -4.111 0.503 RESID 154 (R): ----- ----- 0.033 0.039 -1.615 ----- RESID 155 (Q): 1.118 ----- 2.394 -0.418 -3.058 -0.035 RESID 156 (G): 4.391 ----- -1.530 1.625 ----- 1.307 RESID 157 (P): ----- ----- -0.042 0.576 ----- ----- RESID 158 (K): 0.707 ----- -0.254 -1.169 -1.312 0.535 RESID 159 (E): 2.635 ----- -0.329 -0.494 0.718 -0.610 RESID 160 (P): ----- ----- 0.462 -0.181 -0.569 ----- RESID 161 (F): 2.660 ----- -0.272 0.119 -1.369 0.223 RESID 162 (R): -2.832 ----- -0.015 -0.255 -0.560 0.397 RESID 163 (D): 0.096 ----- 0.031 -0.368 -1.198 -0.824 RESID 164 (Y): 2.430 ----- -0.852 -2.073 -0.652 -0.162 RESID 165 (V): 1.312 ----- -0.058 -0.642 -0.499 0.275 RESID 166 (D): -0.775 ----- 0.293 -0.065 0.241 -0.302 RESID 167 (R): -0.857 ----- 0.785 0.096 -0.922 -0.197 RESID 168 (F): 3.697 ----- ----- 0.142 ----- 0.376 RESID 193 (N): ----- ----- 1.197 -0.292 -2.295 ----- RESID 194 (A): 2.754 ----- -0.654 -0.485 -1.693 -0.305 RESID 195 (N): 0.663 ----- -2.331 -1.085 -2.925 0.446 RESID 196 (P): ----- ----- 0.791 0.269 -0.600 ----- RESID 197 (D): -1.366 ----- 1.019 0.507 -0.346 -1.563 RESID 198 (C): -2.316 ----- 0.332 1.375 -1.073 0.592 RESID 199 (K): 0.850 ----- -0.169 0.816 -1.052 0.886 RESID 200 (T): 0.625 ----- -0.166 0.605 -0.357 -0.184 RESID 201 (I): 1.571 ----- 0.339 1.233 0.152 -0.404 RESID 202 (L): -1.474 ----- 1.494 -0.809 -0.337 -0.169 RESID 203 (K): 0.671 ----- 1.252 0.350 -1.835 -0.067 RESID 204 (A): -0.494 ----- 1.223 1.168 -1.851 -0.305 RESID 205 (L): -1.577 ----- 0.988 1.778 -1.397 0.167 RESID 206 (G): -2.567 ----- -2.897 -0.464 ----- -0.988 RESID 207 (P): ----- ----- 0.566 -0.790 -1.087 ----- RESID 208 (G): 4.020 ----- 1.074 0.746 ----- 0.499 RESID 209 (A): -0.004 ----- 0.101 -0.502 -0.516 -0.460 RESID 210 (T): -5.359 ----- -0.286 -1.030 0.824 0.731 RESID 211 (L): -2.481 ----- 0.112 -1.040 -1.518 0.023 RESID 212 (E): -1.482 ----- 0.913 0.055 -1.007 -0.376 RESID 213 (E): 2.080 ----- 1.013 -0.290 -0.680 0.246 RESID 214 (M): 1.269 ----- -0.907 0.071 -0.463 -0.005 RESID 215 (M): -2.324 ----- 1.528 0.643 -0.243 0.343 RESID 216 (T): 1.555 ----- -0.399 -0.112 -0.615 0.251 RESID 217 (A): -1.057 ----- 1.041 -0.011 -0.407 -0.186 RESID 218 (C): -5.023 ----- 1.414 1.408 -0.303 -0.332 RESID 219 (Q): 0.754 ----- 0.180 0.470 -1.185 -0.001 RESID 220 (G): -4.277 ----- 0.473 -0.550 ----- -0.189 DATA CS_STAT_INFO N RMS: 2.484 ppm Count: 168 Average Difference: 0.072 +/- 2.490 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.988 ppm Count: 179 Average Difference: -0.060 +/- 0.989 ppm DATA CS_STAT_INFO CA RMS: 1.158 ppm Count: 188 Average Difference: 0.256 +/- 1.132 ppm DATA CS_STAT_INFO CB RMS: 1.293 ppm Count: 164 Average Difference: 0.931 +/- 0.899 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 168 Average Difference: -0.003 +/- 0.467 ppm ############################################################################ For conformer 66: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 116.984 4.813 RESID 2 (I): C 175.076 175.076 174.640 0.436 RESID 2 (I): CA 60.065 60.065 59.692 0.373 RESID 2 (I): CB 36.922 36.922 41.115 -4.193 RESID 2 (I): H 8.833 8.833 7.936 0.897 RESID 3 (V): N 123.386 123.386 123.484 -0.098 RESID 3 (V): C 173.600 173.600 174.058 -0.458 RESID 3 (V): CA 58.889 58.889 60.132 -1.243 RESID 3 (V): CB 34.329 34.329 36.655 -2.326 RESID 3 (V): H 8.866 8.866 9.024 -0.158 RESID 4 (Q): N 122.509 122.509 121.261 1.248 RESID 4 (Q): C 176.878 176.878 175.508 1.370 RESID 4 (Q): CA 54.598 54.598 54.136 0.462 RESID 4 (Q): CB 29.830 29.830 30.047 -0.218 RESID 4 (Q): H 8.295 8.295 8.449 -0.154 RESID 5 (N): N 124.919 124.919 121.722 3.197 RESID 5 (N): C 177.265 177.265 176.874 0.391 RESID 5 (N): CA 50.735 50.735 53.191 -2.455 RESID 5 (N): CB 38.044 38.044 39.162 -1.118 RESID 5 (N): H 8.826 8.826 8.952 -0.126 RESID 6 (L): N 119.054 119.054 123.048 -3.994 RESID 6 (L): C 178.117 178.117 176.914 1.203 RESID 6 (L): CA 57.091 57.091 57.420 -0.329 RESID 6 (L): CB 40.486 40.486 42.159 -1.673 RESID 6 (L): H 8.122 8.122 8.700 -0.578 RESID 7 (Q): N 116.418 116.418 117.329 -0.911 RESID 7 (Q): C 176.219 176.219 176.149 0.070 RESID 7 (Q): CA 55.744 55.744 55.346 0.398 RESID 7 (Q): CB 27.704 27.704 28.229 -0.525 RESID 7 (Q): H 7.508 7.508 8.164 -0.656 RESID 8 (G): N 108.195 108.195 105.950 2.245 RESID 8 (G): C 174.173 174.173 174.055 0.118 RESID 8 (G): CA 44.989 44.989 45.130 -0.142 RESID 8 (G): H 8.030 8.030 7.579 0.451 RESID 9 (Q): N 120.479 120.479 118.957 1.522 RESID 9 (Q): C 175.131 175.131 175.390 -0.259 RESID 9 (Q): CA 53.889 53.889 55.194 -1.305 RESID 9 (Q): CB 28.735 28.735 29.281 -0.546 RESID 9 (Q): H 7.856 7.856 8.003 -0.147 RESID 10 (M): N 121.290 121.290 122.718 -1.428 RESID 10 (M): C 175.928 175.928 176.395 -0.467 RESID 10 (M): CA 53.759 53.759 54.488 -0.729 RESID 10 (M): CB 30.347 30.347 31.703 -1.356 RESID 10 (M): H 8.403 8.403 8.643 -0.240 RESID 11 (V): N 120.364 120.364 119.245 1.119 RESID 11 (V): C 174.208 174.208 174.580 -0.372 RESID 11 (V): CA 59.235 59.235 59.039 0.196 RESID 11 (V): CB 34.606 34.606 35.737 -1.131 RESID 11 (V): H 9.036 9.036 8.958 0.078 RESID 12 (H): N 121.877 121.877 121.919 -0.042 RESID 12 (H): CA 56.827 56.827 56.256 0.571 RESID 12 (H): CB 31.713 31.713 31.021 0.692 RESID 12 (H): H 8.642 8.642 8.508 0.134 RESID 13 (Q): N 126.102 126.102 127.010 -0.908 RESID 13 (Q): C 173.703 173.703 173.962 -0.259 RESID 13 (Q): CA 53.626 53.626 54.121 -0.495 RESID 13 (Q): CB 31.524 31.524 30.552 0.972 RESID 13 (Q): H 7.905 7.905 7.811 0.094 RESID 14 (A): N 125.798 125.798 128.264 -2.466 RESID 14 (A): C 178.115 178.115 177.987 0.128 RESID 14 (A): CA 51.739 51.739 52.352 -0.613 RESID 14 (A): CB 18.009 18.009 19.610 -1.601 RESID 14 (A): H 8.248 8.248 8.428 -0.180 RESID 15 (I): N 121.853 121.853 122.220 -0.367 RESID 15 (I): C 174.670 174.670 176.606 -1.936 RESID 15 (I): CA 61.604 61.604 61.984 -0.380 RESID 15 (I): CB 37.613 37.613 38.316 -0.703 RESID 15 (I): H 8.207 8.207 8.446 -0.239 RESID 16 (S): N 123.681 123.681 122.737 0.944 RESID 16 (S): C 174.298 174.298 174.605 -0.307 RESID 16 (S): CA 55.823 55.823 56.542 -0.719 RESID 16 (S): CB 63.057 63.057 64.207 -1.150 RESID 16 (S): H 8.391 8.391 8.427 -0.036 RESID 17 (P): C 178.827 178.827 178.078 0.749 RESID 17 (P): CA 65.038 65.038 65.060 -0.022 RESID 17 (P): CB 31.142 31.142 31.856 -0.714 RESID 18 (R): N 116.467 116.467 117.003 -0.536 RESID 18 (R): C 179.351 179.351 178.496 0.855 RESID 18 (R): CA 58.853 58.853 60.023 -1.170 RESID 18 (R): CB 28.926 28.926 29.919 -0.994 RESID 18 (R): H 7.914 7.914 7.648 0.266 RESID 19 (T): N 119.838 119.838 118.236 1.602 RESID 19 (T): C 175.796 175.796 176.534 -0.738 RESID 19 (T): CA 65.919 65.919 66.633 -0.714 RESID 19 (T): CB 67.762 67.762 68.437 -0.675 RESID 19 (T): H 7.620 7.620 7.344 0.276 RESID 20 (L): N 121.383 121.383 121.345 0.038 RESID 20 (L): C 178.591 178.591 178.910 -0.319 RESID 20 (L): CA 57.802 57.802 58.694 -0.892 RESID 20 (L): CB 40.426 40.426 41.472 -1.046 RESID 20 (L): H 7.963 7.963 8.546 -0.583 RESID 21 (N): N 116.284 116.284 117.343 -1.059 RESID 21 (N): C 177.526 177.526 177.384 0.142 RESID 21 (N): CA 55.679 55.679 56.160 -0.481 RESID 21 (N): CB 37.657 37.657 38.342 -0.685 RESID 21 (N): H 8.518 8.518 8.307 0.211 RESID 22 (A): N 122.464 122.464 123.345 -0.881 RESID 22 (A): CA 54.486 54.486 55.173 -0.687 RESID 22 (A): CB 17.409 17.409 18.122 -0.713 RESID 22 (A): H 7.686 7.686 7.969 -0.283 RESID 23 (W): C 175.906 175.906 177.920 -2.014 RESID 23 (W): CA 58.118 58.118 60.184 -2.066 RESID 24 (V): N 118.364 118.364 115.395 2.969 RESID 24 (V): C 178.306 178.306 177.599 0.707 RESID 24 (V): CA 66.121 66.121 65.300 0.821 RESID 24 (V): CB 30.675 30.675 31.101 -0.426 RESID 24 (V): H 8.211 8.211 8.104 0.107 RESID 25 (K): N 118.058 118.058 120.732 -2.674 RESID 25 (K): C 178.704 178.704 178.338 0.366 RESID 25 (K): CA 58.386 58.386 59.673 -1.287 RESID 25 (K): CB 30.792 30.792 32.429 -1.637 RESID 25 (K): H 7.664 7.664 7.431 0.233 RESID 26 (V): C 177.469 177.469 177.810 -0.341 RESID 26 (V): CA 65.601 65.601 66.818 -1.217 RESID 27 (V): N 120.450 120.450 119.229 1.221 RESID 27 (V): C 179.017 179.017 178.128 0.889 RESID 27 (V): CA 65.332 65.332 65.955 -0.623 RESID 27 (V): H 7.267 7.267 7.422 -0.155 RESID 28 (E): N 120.013 120.013 118.376 1.637 RESID 28 (E): C 178.548 178.548 179.450 -0.902 RESID 28 (E): CA 58.829 58.829 59.189 -0.360 RESID 28 (E): CB 28.996 28.996 29.317 -0.321 RESID 28 (E): H 8.152 8.152 7.592 0.560 RESID 29 (E): N 116.341 116.341 118.683 -2.342 RESID 29 (E): C 178.425 178.425 178.668 -0.243 RESID 29 (E): CA 58.074 58.074 57.994 0.080 RESID 29 (E): CB 29.963 29.963 30.289 -0.326 RESID 29 (E): H 8.016 8.016 8.066 -0.050 RESID 30 (K): N 115.917 115.917 119.812 -3.895 RESID 30 (K): C 176.723 176.723 175.959 0.764 RESID 30 (K): CA 54.979 54.979 54.096 0.882 RESID 30 (K): CB 31.428 31.428 30.306 1.122 RESID 30 (K): H 8.305 8.305 8.273 0.032 RESID 31 (A): N 123.568 123.568 123.347 0.221 RESID 31 (A): C 174.002 174.002 176.608 -2.606 RESID 31 (A): CA 52.659 52.659 54.386 -1.727 RESID 31 (A): CB 16.561 16.561 18.414 -1.853 RESID 31 (A): H 7.776 7.776 7.258 0.518 RESID 32 (F): N 113.734 113.734 116.678 -2.944 RESID 32 (F): C 174.655 174.655 174.390 0.265 RESID 32 (F): CA 57.609 57.609 55.507 2.102 RESID 32 (F): CB 36.684 36.684 37.894 -1.210 RESID 32 (F): H 7.165 7.165 7.969 -0.804 RESID 33 (S): N 114.771 114.771 117.863 -3.092 RESID 33 (S): C 173.330 173.330 174.605 -1.275 RESID 33 (S): CA 56.575 56.575 56.470 0.105 RESID 33 (S): CB 62.710 62.710 63.333 -0.623 RESID 33 (S): H 7.103 7.103 7.684 -0.581 RESID 34 (P): C 178.587 178.587 178.495 0.092 RESID 34 (P): CA 65.758 65.758 65.363 0.395 RESID 34 (P): CB 30.853 30.853 31.729 -0.876 RESID 35 (E): N 116.146 116.146 117.523 -1.377 RESID 35 (E): C 177.344 177.344 178.479 -1.135 RESID 35 (E): CA 58.325 58.325 59.023 -0.698 RESID 35 (E): CB 28.896 28.896 28.871 0.025 RESID 35 (E): H 8.524 8.524 8.845 -0.321 RESID 36 (V): N 117.234 117.234 119.350 -2.116 RESID 36 (V): C 176.812 176.812 178.122 -1.310 RESID 36 (V): CA 64.662 64.662 65.884 -1.222 RESID 36 (V): CB 30.815 30.815 31.739 -0.924 RESID 36 (V): H 8.182 8.182 7.897 0.285 RESID 37 (I): N 119.576 119.576 120.677 -1.101 RESID 37 (I): C 175.364 175.364 175.079 0.285 RESID 37 (I): CA 67.294 67.294 66.382 0.912 RESID 37 (I): CB 34.073 34.073 35.141 -1.068 RESID 37 (I): H 7.438 7.438 7.592 -0.154 RESID 38 (P): C 180.208 180.208 179.048 1.160 RESID 38 (P): CA 64.949 64.949 66.091 -1.141 RESID 38 (P): CB 29.647 29.647 31.305 -1.658 RESID 39 (M): N 116.366 116.366 116.943 -0.577 RESID 39 (M): C 177.328 177.328 178.509 -1.181 RESID 39 (M): CA 57.774 57.774 57.765 0.009 RESID 39 (M): CB 31.107 31.107 31.855 -0.748 RESID 39 (M): H 7.018 7.018 7.571 -0.553 RESID 40 (F): N 120.980 120.980 121.169 -0.189 RESID 40 (F): C 178.739 178.739 177.569 1.170 RESID 40 (F): CA 61.458 61.458 61.558 -0.100 RESID 40 (F): CB 37.615 37.615 38.796 -1.181 RESID 40 (F): H 8.748 8.748 9.002 -0.254 RESID 41 (S): N 114.837 114.837 114.874 -0.037 RESID 41 (S): C 175.784 175.784 175.756 0.028 RESID 41 (S): CA 61.979 61.979 61.349 0.630 RESID 41 (S): H 8.327 8.327 8.115 0.212 RESID 42 (A): N 122.409 122.409 123.189 -0.780 RESID 42 (A): C 180.423 180.423 180.493 -0.070 RESID 42 (A): CA 54.191 54.191 54.644 -0.453 RESID 42 (A): CB 17.418 17.418 18.818 -1.400 RESID 42 (A): H 7.703 7.703 7.468 0.235 RESID 43 (L): C 176.663 176.663 178.290 -1.627 RESID 43 (L): CA 55.701 55.701 56.876 -1.175 RESID 44 (S): N 109.630 109.630 111.932 -2.302 RESID 44 (S): C 174.789 174.789 173.458 1.331 RESID 44 (S): CA 57.060 57.060 57.840 -0.780 RESID 44 (S): CB 62.801 62.801 62.591 0.210 RESID 44 (S): H 7.083 7.083 7.486 -0.403 RESID 45 (E): N 125.573 125.573 122.290 3.283 RESID 45 (E): C 178.209 178.209 177.282 0.927 RESID 45 (E): CA 57.828 57.828 57.719 0.109 RESID 45 (E): CB 28.286 28.286 29.755 -1.469 RESID 45 (E): H 7.005 7.005 6.969 0.036 RESID 46 (G): N 115.883 115.883 111.541 4.342 RESID 46 (G): C 174.335 174.335 174.031 0.304 RESID 46 (G): CA 45.438 45.438 45.034 0.404 RESID 46 (G): H 9.218 9.218 8.371 0.847 RESID 47 (A): N 120.289 120.289 124.599 -4.310 RESID 47 (A): C 178.457 178.457 177.041 1.416 RESID 47 (A): CA 52.699 52.699 52.069 0.630 RESID 47 (A): CB 19.300 19.300 19.530 -0.230 RESID 47 (A): H 7.425 7.425 7.443 -0.018 RESID 48 (T): N 109.456 109.456 116.158 -6.702 RESID 48 (T): C 174.625 174.625 174.576 0.049 RESID 48 (T): CA 59.497 59.497 60.461 -0.964 RESID 48 (T): CB 68.913 68.913 68.655 0.258 RESID 48 (T): H 8.714 8.714 8.142 0.572 RESID 49 (P): C 176.943 176.943 178.565 -1.622 RESID 49 (P): CA 66.751 66.751 66.398 0.353 RESID 49 (P): CB 29.736 29.736 31.632 -1.896 RESID 50 (Q): N 116.430 116.430 117.210 -0.780 RESID 50 (Q): C 178.919 178.919 177.914 1.005 RESID 50 (Q): CA 59.693 59.693 58.973 0.720 RESID 50 (Q): CB 28.084 28.084 27.892 0.192 RESID 50 (Q): H 8.343 8.343 7.923 0.420 RESID 51 (D): N 120.777 120.777 120.399 0.378 RESID 51 (D): C 178.224 178.224 178.977 -0.753 RESID 51 (D): CA 57.243 57.243 57.314 -0.071 RESID 51 (D): CB 40.659 40.659 40.581 0.078 RESID 51 (D): H 7.911 7.911 7.683 0.228 RESID 52 (L): N 120.348 120.348 119.602 0.746 RESID 52 (L): C 178.982 178.982 179.002 -0.020 RESID 52 (L): CA 57.719 57.719 58.186 -0.467 RESID 52 (L): CB 39.370 39.370 41.789 -2.419 RESID 52 (L): H 8.047 8.047 8.286 -0.239 RESID 53 (N): N 118.184 118.184 117.017 1.167 RESID 53 (N): C 178.149 178.149 177.439 0.710 RESID 53 (N): CA 56.040 56.040 56.157 -0.117 RESID 53 (N): CB 36.716 36.716 38.601 -1.885 RESID 53 (N): H 8.598 8.598 8.431 0.167 RESID 54 (T): N 120.221 120.221 118.157 2.064 RESID 54 (T): C 177.093 177.093 176.788 0.305 RESID 54 (T): CA 66.747 66.747 67.169 -0.422 RESID 54 (T): CB 67.605 67.605 68.676 -1.071 RESID 54 (T): H 8.376 8.376 8.019 0.357 RESID 55 (M): N 120.351 120.351 120.592 -0.241 RESID 55 (M): C 179.471 179.471 178.940 0.531 RESID 55 (M): CA 59.922 59.922 59.614 0.308 RESID 55 (M): CB 32.091 32.091 32.579 -0.488 RESID 55 (M): H 7.899 7.899 7.893 0.006 RESID 56 (L): N 121.056 121.056 120.223 0.833 RESID 56 (L): C 178.977 178.977 179.521 -0.544 RESID 56 (L): CA 57.792 57.792 57.654 0.138 RESID 56 (L): CB 40.223 40.223 41.522 -1.299 RESID 56 (L): H 8.531 8.531 7.977 0.554 RESID 57 (N): N 116.462 116.462 118.035 -1.573 RESID 57 (N): C 177.102 177.102 177.899 -0.797 RESID 57 (N): CA 54.773 54.773 55.910 -1.137 RESID 57 (N): CB 37.592 37.592 37.966 -0.374 RESID 57 (N): H 8.376 8.376 8.672 -0.296 RESID 58 (T): N 111.759 111.759 115.048 -3.289 RESID 58 (T): C 174.958 174.958 175.821 -0.863 RESID 58 (T): CA 63.640 63.640 65.188 -1.548 RESID 58 (T): CB 69.069 69.069 69.041 0.028 RESID 58 (T): H 7.485 7.485 7.846 -0.361 RESID 59 (V): N 120.111 120.111 116.157 3.954 RESID 59 (V): C 175.994 175.994 176.448 -0.454 RESID 59 (V): CA 62.564 62.564 59.829 2.735 RESID 59 (V): CB 30.523 30.523 30.666 -0.143 RESID 59 (V): H 7.304 7.304 7.582 -0.278 RESID 60 (G): N 113.268 113.268 111.109 2.159 RESID 60 (G): C 174.472 174.472 175.242 -0.770 RESID 60 (G): CA 44.892 44.892 47.167 -2.275 RESID 60 (G): H 8.192 8.192 7.469 0.723 RESID 61 (G): N 108.982 108.982 107.980 1.002 RESID 61 (G): C 173.931 173.931 175.353 -1.422 RESID 61 (G): CA 44.891 44.891 45.852 -0.961 RESID 61 (G): H 8.208 8.208 8.264 -0.056 RESID 62 (H): N 119.366 119.366 122.345 -2.979 RESID 62 (H): CA 55.375 55.375 55.547 -0.172 RESID 62 (H): CB 28.338 28.338 28.151 0.187 RESID 62 (H): H 8.250 8.250 7.546 0.704 RESID 63 (Q): N 120.109 120.109 125.574 -5.465 RESID 63 (Q): C 178.616 178.616 177.155 1.461 RESID 63 (Q): CA 60.120 60.120 59.786 0.334 RESID 63 (Q): CB 27.520 27.520 28.898 -1.378 RESID 63 (Q): H 8.314 8.314 7.908 0.406 RESID 64 (A): N 122.074 122.074 121.979 0.095 RESID 64 (A): C 180.645 180.645 178.734 1.911 RESID 64 (A): CA 54.781 54.781 54.858 -0.076 RESID 64 (A): CB 16.830 16.830 17.882 -1.052 RESID 64 (A): H 8.641 8.641 8.610 0.031 RESID 65 (A): N 122.037 122.037 120.279 1.758 RESID 65 (A): C 179.165 179.165 178.915 0.250 RESID 65 (A): CA 54.300 54.300 54.859 -0.559 RESID 65 (A): CB 17.403 17.403 18.376 -0.973 RESID 65 (A): H 7.947 7.947 7.996 -0.049 RESID 66 (M): N 115.905 115.905 118.918 -3.013 RESID 66 (M): C 179.427 179.427 178.142 1.285 RESID 66 (M): CA 56.210 56.210 58.159 -1.949 RESID 66 (M): CB 29.680 29.680 31.895 -2.216 RESID 66 (M): H 8.328 8.328 8.467 -0.139 RESID 67 (Q): N 120.620 120.620 119.682 0.938 RESID 67 (Q): C 178.381 178.381 178.513 -0.132 RESID 67 (Q): CA 58.494 58.494 59.191 -0.698 RESID 67 (Q): CB 26.902 26.902 28.500 -1.598 RESID 67 (Q): H 8.177 8.177 8.177 0.000 RESID 68 (M): N 119.708 119.708 118.289 1.419 RESID 68 (M): C 179.669 179.669 179.057 0.612 RESID 68 (M): CA 58.422 58.422 57.229 1.193 RESID 68 (M): CB 31.717 31.717 31.605 0.112 RESID 68 (M): H 7.565 7.565 7.775 -0.210 RESID 69 (L): N 123.233 123.233 121.204 2.029 RESID 69 (L): C 178.454 178.454 178.357 0.097 RESID 69 (L): CA 58.509 58.509 58.781 -0.272 RESID 69 (L): CB 40.712 40.712 41.665 -0.953 RESID 69 (L): H 8.292 8.292 8.457 -0.165 RESID 70 (K): N 119.545 119.545 120.097 -0.552 RESID 70 (K): C 178.891 178.891 178.483 0.408 RESID 70 (K): CA 59.369 59.369 60.463 -1.094 RESID 70 (K): CB 30.800 30.800 32.216 -1.416 RESID 70 (K): H 8.309 8.309 8.344 -0.035 RESID 71 (E): N 119.052 119.052 118.097 0.955 RESID 71 (E): C 179.463 179.463 179.106 0.357 RESID 71 (E): CA 59.085 59.085 59.559 -0.474 RESID 71 (E): CB 28.395 28.395 29.509 -1.114 RESID 71 (E): H 8.167 8.167 7.934 0.233 RESID 72 (T): N 117.959 117.959 117.482 0.477 RESID 72 (T): C 175.916 175.916 176.508 -0.592 RESID 72 (T): CA 66.929 66.929 67.433 -0.504 RESID 72 (T): CB 68.245 68.245 68.596 -0.351 RESID 72 (T): H 7.798 7.798 7.739 0.059 RESID 73 (I): N 122.304 122.304 121.467 0.837 RESID 73 (I): C 176.862 176.862 177.385 -0.523 RESID 73 (I): CA 65.578 65.578 66.213 -0.635 RESID 73 (I): CB 37.005 37.005 37.683 -0.678 RESID 73 (I): H 8.264 8.264 8.604 -0.340 RESID 74 (N): N 116.969 116.969 118.324 -1.355 RESID 74 (N): C 178.642 178.642 177.225 1.417 RESID 74 (N): CA 55.608 55.608 56.915 -1.307 RESID 74 (N): CB 36.993 36.993 38.540 -1.547 RESID 74 (N): H 8.168 8.168 8.540 -0.372 RESID 75 (E): N 122.119 122.119 120.624 1.495 RESID 75 (E): C 179.549 179.549 178.834 0.715 RESID 75 (E): CA 58.922 58.922 59.550 -0.628 RESID 75 (E): CB 28.408 28.408 29.472 -1.064 RESID 75 (E): H 7.917 7.917 7.825 0.092 RESID 76 (E): N 120.864 120.864 119.208 1.656 RESID 76 (E): C 179.419 179.419 178.451 0.968 RESID 76 (E): CA 57.666 57.666 58.266 -0.600 RESID 76 (E): CB 26.090 26.090 28.185 -2.095 RESID 76 (E): H 8.093 8.093 8.105 -0.012 RESID 77 (A): N 124.313 124.313 121.270 3.043 RESID 77 (A): C 178.886 178.886 179.554 -0.668 RESID 77 (A): CA 54.409 54.409 54.893 -0.484 RESID 77 (A): CB 16.646 16.646 17.966 -1.320 RESID 77 (A): H 8.252 8.252 7.872 0.380 RESID 78 (A): N 119.677 119.677 120.900 -1.223 RESID 78 (A): C 181.363 181.363 179.609 1.754 RESID 78 (A): CA 54.216 54.216 54.496 -0.280 RESID 78 (A): CB 16.780 16.780 18.431 -1.651 RESID 78 (A): H 7.448 7.448 7.729 -0.281 RESID 79 (E): N 121.439 121.439 120.308 1.131 RESID 79 (E): C 178.435 178.435 178.050 0.385 RESID 79 (E): CA 58.108 58.108 58.824 -0.716 RESID 79 (E): CB 28.086 28.086 29.322 -1.236 RESID 79 (E): H 7.703 7.703 7.683 0.020 RESID 80 (W): N 121.542 121.542 122.251 -0.709 RESID 80 (W): C 179.638 179.638 177.850 1.788 RESID 80 (W): CA 61.332 61.332 60.766 0.566 RESID 80 (W): CB 28.839 28.839 29.674 -0.834 RESID 80 (W): H 8.403 8.403 8.716 -0.313 RESID 81 (D): N 120.032 120.032 118.288 1.744 RESID 81 (D): C 178.560 178.560 178.243 0.317 RESID 81 (D): CA 57.136 57.136 56.613 0.523 RESID 81 (D): CB 38.998 38.998 39.655 -0.657 RESID 81 (D): H 8.160 8.160 8.337 -0.177 RESID 82 (R): N 121.010 121.010 119.435 1.575 RESID 82 (R): C 178.218 178.218 178.230 -0.012 RESID 82 (R): CA 58.773 58.773 57.830 0.943 RESID 82 (R): CB 29.634 29.634 29.969 -0.335 RESID 82 (R): H 7.773 7.773 7.380 0.393 RESID 83 (L): N 117.073 117.073 117.376 -0.303 RESID 83 (L): C 176.303 176.303 177.104 -0.801 RESID 83 (L): CA 54.728 54.728 55.938 -1.210 RESID 83 (L): CB 41.595 41.595 42.410 -0.815 RESID 83 (L): H 7.524 7.524 7.859 -0.335 RESID 84 (H): N 117.332 117.332 116.080 1.252 RESID 84 (H): CA 52.667 52.667 52.607 0.060 RESID 84 (H): CB 26.492 26.492 29.011 -2.519 RESID 84 (H): H 7.605 7.605 7.704 -0.099 RESID 85 (P): C 177.121 177.121 177.228 -0.107 RESID 85 (P): CA 62.693 62.693 62.765 -0.072 RESID 85 (P): CB 30.970 30.970 32.403 -1.433 RESID 86 (V): N 121.026 121.026 122.848 -1.822 RESID 86 (V): C 176.285 176.285 175.744 0.541 RESID 86 (V): CA 61.702 61.702 63.147 -1.445 RESID 86 (V): CB 31.980 31.980 32.736 -0.756 RESID 86 (V): H 8.128 8.128 8.185 -0.057 RESID 87 (H): N 125.331 125.331 126.683 -1.352 RESID 87 (H): CA 55.413 55.413 55.269 0.144 RESID 87 (H): CB 29.192 29.192 30.967 -1.775 RESID 87 (H): H 8.764 8.764 8.726 0.038 RESID 88 (A): N 127.669 127.669 129.304 -1.635 RESID 88 (A): C 177.486 177.486 177.699 -0.213 RESID 88 (A): CA 51.838 51.838 52.272 -0.433 RESID 88 (A): CB 18.382 18.382 19.068 -0.686 RESID 88 (A): H 8.390 8.390 8.397 -0.007 RESID 89 (G): N 109.329 109.329 107.757 1.572 RESID 89 (G): C 171.236 171.236 172.652 -1.416 RESID 89 (G): CA 43.948 43.948 44.376 -0.428 RESID 89 (G): H 7.941 7.941 7.159 0.782 RESID 90 (P): C 176.958 176.958 176.046 0.912 RESID 90 (P): CA 62.511 62.511 62.518 -0.007 RESID 90 (P): CB 31.228 31.228 32.367 -1.139 RESID 91 (I): N 122.182 122.182 121.517 0.665 RESID 91 (I): C 175.783 175.783 176.354 -0.571 RESID 91 (I): CA 59.715 59.715 60.205 -0.490 RESID 91 (I): CB 37.690 37.690 38.458 -0.768 RESID 91 (I): H 8.241 8.241 8.135 0.106 RESID 92 (A): N 130.752 130.752 130.548 0.204 RESID 92 (A): C 175.049 175.049 177.143 -2.094 RESID 92 (A): CA 50.053 50.053 50.864 -0.811 RESID 92 (A): CB 17.025 17.025 18.456 -1.431 RESID 92 (A): H 8.263 8.263 8.367 -0.104 RESID 93 (P): C 178.175 178.175 176.997 1.178 RESID 93 (P): CA 63.531 63.531 64.233 -0.702 RESID 93 (P): CB 30.598 30.598 32.126 -1.528 RESID 94 (G): N 112.274 112.274 105.177 7.097 RESID 94 (G): C 174.269 174.269 174.094 0.175 RESID 94 (G): CA 44.950 44.950 44.694 0.256 RESID 94 (G): H 8.613 8.613 7.856 0.757 RESID 95 (Q): N 120.049 120.049 118.920 1.129 RESID 95 (Q): C 175.195 175.195 174.831 0.364 RESID 95 (Q): CA 54.181 54.181 54.383 -0.202 RESID 95 (Q): CB 28.964 28.964 31.234 -2.270 RESID 95 (Q): H 7.788 7.788 7.860 -0.072 RESID 96 (M): N 121.542 121.542 119.490 2.052 RESID 96 (M): C 176.075 176.075 175.631 0.444 RESID 96 (M): CA 54.302 54.302 54.246 0.056 RESID 96 (M): CB 33.487 33.487 34.675 -1.188 RESID 96 (M): H 8.414 8.414 8.286 0.128 RESID 97 (R): N 123.895 123.895 123.019 0.876 RESID 97 (R): C 174.886 174.886 175.821 -0.935 RESID 97 (R): CA 54.851 54.851 56.074 -1.223 RESID 97 (R): CB 29.102 29.102 30.760 -1.658 RESID 97 (R): H 8.668 8.668 8.502 0.166 RESID 98 (E): N 123.454 123.454 123.501 -0.047 RESID 98 (E): C 174.698 174.698 175.363 -0.665 RESID 98 (E): CA 53.934 53.934 54.448 -0.514 RESID 98 (E): CB 28.870 28.870 29.683 -0.813 RESID 98 (E): H 8.640 8.640 8.794 -0.154 RESID 99 (P): C 177.310 177.310 176.608 0.702 RESID 99 (P): CA 62.255 62.255 62.236 0.019 RESID 100 (R): N 122.249 122.249 120.756 1.493 RESID 100 (R): C 178.541 178.541 178.527 0.014 RESID 100 (R): CA 52.791 52.791 54.292 -1.501 RESID 100 (R): CB 29.651 29.651 31.534 -1.883 RESID 100 (R): H 9.705 9.705 8.570 1.135 RESID 101 (G): N 117.171 117.171 109.307 7.864 RESID 101 (G): C 176.082 176.082 176.080 0.002 RESID 101 (G): CA 47.978 47.978 47.346 0.632 RESID 101 (G): H 11.576 11.576 9.280 2.296 RESID 102 (S): N 115.107 115.107 115.964 -0.857 RESID 102 (S): C 176.928 176.928 176.069 0.859 RESID 102 (S): CA 60.505 60.505 61.331 -0.826 RESID 102 (S): CB 61.273 61.273 62.424 -1.151 RESID 102 (S): H 9.200 9.200 8.486 0.714 RESID 103 (D): N 123.327 123.327 123.170 0.157 RESID 103 (D): C 179.792 179.792 178.045 1.747 RESID 103 (D): CA 56.436 56.436 57.114 -0.678 RESID 103 (D): CB 40.660 40.660 40.498 0.162 RESID 103 (D): H 7.313 7.313 7.380 -0.067 RESID 104 (I): N 126.089 126.089 119.000 7.089 RESID 104 (I): C 172.708 172.708 176.520 -3.812 RESID 104 (I): CA 65.268 65.268 64.016 1.252 RESID 104 (I): CB 35.733 35.733 37.428 -1.695 RESID 104 (I): H 7.376 7.376 7.429 -0.053 RESID 105 (A): N 112.574 112.574 118.242 -5.668 RESID 105 (A): C 177.245 177.245 177.576 -0.331 RESID 105 (A): CA 50.158 50.158 51.640 -1.482 RESID 105 (A): CB 17.583 17.583 19.131 -1.548 RESID 105 (A): H 6.905 6.905 7.546 -0.641 RESID 106 (G): N 102.545 102.545 106.725 -4.180 RESID 106 (G): C 173.806 173.806 175.460 -1.654 RESID 106 (G): CA 44.935 44.935 45.849 -0.914 RESID 106 (G): H 6.901 6.901 7.346 -0.445 RESID 107 (T): N 113.545 113.545 115.947 -2.402 RESID 107 (T): C 176.994 176.994 175.839 1.155 RESID 107 (T): CA 63.491 63.491 65.157 -1.666 RESID 107 (T): CB 68.163 68.163 69.023 -0.860 RESID 107 (T): H 8.167 8.167 7.880 0.287 RESID 108 (T): N 106.587 106.587 111.863 -5.276 RESID 108 (T): C 173.286 173.286 174.000 -0.714 RESID 108 (T): CA 60.644 60.644 61.225 -0.581 RESID 108 (T): CB 68.841 68.841 69.641 -0.800 RESID 108 (T): H 7.078 7.078 7.601 -0.523 RESID 109 (S): N 112.545 112.545 116.879 -4.334 RESID 109 (S): C 174.072 174.072 173.965 0.107 RESID 109 (S): CA 53.759 53.759 56.381 -2.622 RESID 109 (S): CB 65.925 65.925 66.514 -0.589 RESID 109 (S): H 7.063 7.063 7.519 -0.456 RESID 110 (T): N 113.000 113.000 113.333 -0.333 RESID 110 (T): C 175.876 175.876 175.797 0.079 RESID 110 (T): CA 59.109 59.109 60.333 -1.224 RESID 110 (T): CB 70.769 70.769 71.077 -0.308 RESID 110 (T): H 8.787 8.787 8.523 0.264 RESID 111 (L): N 122.955 122.955 122.234 0.721 RESID 111 (L): C 178.190 178.190 179.391 -1.201 RESID 111 (L): CA 57.509 57.509 57.950 -0.442 RESID 111 (L): CB 39.984 39.984 40.943 -0.959 RESID 111 (L): H 8.744 8.744 8.542 0.202 RESID 112 (Q): N 116.038 116.038 119.331 -3.293 RESID 112 (Q): C 179.694 179.694 178.057 1.637 RESID 112 (Q): CA 59.104 59.104 59.044 0.060 RESID 112 (Q): CB 26.831 26.831 27.968 -1.137 RESID 112 (Q): H 8.087 8.087 8.818 -0.731 RESID 113 (E): N 121.141 121.141 119.544 1.597 RESID 113 (E): C 177.739 177.739 179.036 -1.297 RESID 113 (E): CA 58.363 58.363 59.138 -0.775 RESID 113 (E): CB 28.268 28.268 29.195 -0.927 RESID 113 (E): H 7.597 7.597 7.739 -0.142 RESID 114 (Q): N 118.191 118.191 119.419 -1.228 RESID 114 (Q): C 178.242 178.242 178.657 -0.415 RESID 114 (Q): CA 59.584 59.584 59.505 0.079 RESID 114 (Q): CB 26.944 26.944 28.959 -2.015 RESID 114 (Q): H 7.939 7.939 8.176 -0.237 RESID 115 (I): N 118.450 118.450 120.074 -1.624 RESID 115 (I): C 179.560 179.560 178.158 1.402 RESID 115 (I): CA 65.128 65.128 64.968 0.160 RESID 115 (I): CB 37.374 37.374 37.745 -0.371 RESID 115 (I): H 8.568 8.568 8.650 -0.082 RESID 116 (G): N 111.333 111.333 108.279 3.054 RESID 116 (G): C 176.068 176.068 175.181 0.887 RESID 116 (G): CA 46.753 46.753 46.941 -0.188 RESID 116 (G): H 8.096 8.096 8.142 -0.046 RESID 117 (W): N 121.898 121.898 120.799 1.099 RESID 117 (W): C 178.922 178.922 178.658 0.264 RESID 117 (W): CA 61.621 61.621 58.293 3.328 RESID 117 (W): CB 26.857 26.857 29.383 -2.526 RESID 117 (W): H 8.209 8.209 7.809 0.400 RESID 118 (M): N 116.542 116.542 117.901 -1.359 RESID 118 (M): C 177.388 177.388 177.249 0.139 RESID 118 (M): CA 59.236 59.236 57.718 1.518 RESID 118 (M): CB 33.926 33.926 32.621 1.305 RESID 118 (M): H 8.444 8.444 8.336 0.108 RESID 119 (T): N 105.059 105.059 108.276 -3.217 RESID 119 (T): C 173.698 173.698 174.922 -1.224 RESID 119 (T): CA 60.733 60.733 61.375 -0.642 RESID 119 (T): CB 69.513 69.513 69.334 0.179 RESID 119 (T): H 7.846 7.846 7.794 0.052 RESID 120 (H): N 123.771 123.771 122.881 0.890 RESID 120 (H): CA 56.833 56.833 57.887 -1.054 RESID 120 (H): CB 28.064 28.064 31.439 -3.375 RESID 120 (H): H 7.164 7.164 7.528 -0.364 RESID 121 (N): N 119.903 119.903 120.239 -0.336 RESID 121 (N): C 172.676 172.676 173.429 -0.753 RESID 121 (N): CA 48.856 48.856 50.235 -1.379 RESID 121 (N): CB 39.097 39.097 38.357 0.740 RESID 121 (N): H 7.343 7.343 7.314 0.029 RESID 123 (P): C 177.534 177.534 176.369 1.165 RESID 123 (P): CA 63.741 63.741 62.914 0.827 RESID 123 (P): CB 31.775 31.775 32.134 -0.359 RESID 124 (I): N 122.849 122.849 122.388 0.461 RESID 124 (I): C 176.283 176.283 174.714 1.569 RESID 124 (I): CA 58.730 58.730 58.123 0.607 RESID 124 (I): CB 37.233 37.233 38.465 -1.232 RESID 124 (I): H 8.169 8.169 8.578 -0.409 RESID 125 (P): C 176.868 176.868 177.854 -0.986 RESID 125 (P): CA 62.385 62.385 62.099 0.286 RESID 125 (P): CB 27.782 27.782 29.816 -2.034 RESID 126 (V): N 116.294 116.294 116.949 -0.655 RESID 126 (V): C 176.590 176.590 177.027 -0.437 RESID 126 (V): CA 65.363 65.363 65.690 -0.327 RESID 126 (V): CB 29.835 29.835 30.882 -1.047 RESID 126 (V): H 8.970 8.970 8.044 0.926 RESID 127 (G): N 106.447 106.447 108.317 -1.870 RESID 127 (G): C 174.703 174.703 175.358 -0.655 RESID 127 (G): CA 46.749 46.749 47.197 -0.448 RESID 127 (G): H 7.652 7.652 8.490 -0.838 RESID 128 (E): N 121.623 121.623 122.055 -0.432 RESID 128 (E): C 179.564 179.564 178.787 0.777 RESID 128 (E): CA 57.803 57.803 58.963 -1.160 RESID 128 (E): CB 28.431 28.431 29.480 -1.049 RESID 128 (E): H 7.487 7.487 7.578 -0.091 RESID 129 (I): N 121.512 121.512 120.101 1.411 RESID 129 (I): C 176.160 176.160 177.351 -1.191 RESID 129 (I): CA 64.812 64.812 64.974 -0.162 RESID 129 (I): CB 37.048 37.048 37.616 -0.568 RESID 129 (I): H 7.989 7.989 7.952 0.037 RESID 130 (Y): N 117.173 117.173 119.482 -2.309 RESID 130 (Y): C 178.253 178.253 177.097 1.156 RESID 130 (Y): CA 55.781 55.781 59.837 -4.056 RESID 130 (Y): CB 35.821 35.821 37.808 -1.987 RESID 130 (Y): H 7.165 7.165 7.655 -0.490 RESID 131 (K): N 116.783 116.783 119.510 -2.727 RESID 131 (K): C 177.704 177.704 178.614 -0.910 RESID 131 (K): CA 59.987 59.987 59.862 0.125 RESID 131 (K): CB 31.065 31.065 32.265 -1.200 RESID 131 (K): H 7.893 7.893 7.816 0.077 RESID 132 (R): N 118.109 118.109 120.046 -1.937 RESID 132 (R): C 179.163 179.163 178.434 0.729 RESID 132 (R): CA 59.443 59.443 59.442 0.001 RESID 132 (R): CB 28.311 28.311 29.647 -1.336 RESID 132 (R): H 7.444 7.444 7.882 -0.438 RESID 133 (W): N 122.208 122.208 118.558 3.650 RESID 133 (W): C 178.412 178.412 178.884 -0.472 RESID 133 (W): CA 57.982 57.982 58.931 -0.949 RESID 133 (W): CB 28.473 28.473 28.530 -0.057 RESID 133 (W): H 7.848 7.848 7.528 0.320 RESID 134 (I): N 119.377 119.377 120.025 -0.648 RESID 134 (I): C 178.229 178.229 178.275 -0.046 RESID 134 (I): CA 64.967 64.967 65.802 -0.835 RESID 134 (I): CB 36.899 36.899 37.477 -0.578 RESID 134 (I): H 8.366 8.366 7.924 0.442 RESID 135 (I): N 121.583 121.583 120.131 1.452 RESID 135 (I): C 178.458 178.458 178.093 0.365 RESID 135 (I): CA 65.759 65.759 65.573 0.187 RESID 135 (I): CB 36.560 36.560 37.613 -1.053 RESID 135 (I): H 8.721 8.721 8.148 0.573 RESID 136 (L): N 122.910 122.910 120.654 2.256 RESID 136 (L): C 180.667 180.667 179.671 0.996 RESID 136 (L): CA 58.390 58.390 58.242 0.148 RESID 136 (L): CB 40.278 40.278 40.694 -0.416 RESID 136 (L): H 8.195 8.195 8.311 -0.116 RESID 137 (G): N 108.295 108.295 107.151 1.144 RESID 137 (G): C 175.559 175.559 176.413 -0.854 RESID 137 (G): CA 47.061 47.061 47.141 -0.079 RESID 137 (G): H 8.105 8.105 8.030 0.075 RESID 138 (L): N 123.082 123.082 122.325 0.757 RESID 138 (L): C 178.850 178.850 178.899 -0.049 RESID 138 (L): CA 57.568 57.568 57.939 -0.371 RESID 138 (L): CB 40.986 40.986 41.635 -0.649 RESID 138 (L): H 9.333 9.333 8.314 1.019 RESID 139 (N): N 117.938 117.938 118.208 -0.270 RESID 139 (N): C 177.742 177.742 177.534 0.208 RESID 139 (N): CA 56.583 56.583 56.838 -0.255 RESID 139 (N): CB 38.574 38.574 38.162 0.412 RESID 139 (N): H 8.607 8.607 8.359 0.248 RESID 140 (K): N 119.634 119.634 121.005 -1.371 RESID 140 (K): C 178.941 178.941 178.705 0.236 RESID 140 (K): CA 59.532 59.532 58.434 1.098 RESID 140 (K): CB 31.590 31.590 32.033 -0.443 RESID 140 (K): H 7.489 7.489 7.603 -0.114 RESID 141 (I): N 120.495 120.495 119.685 0.810 RESID 141 (I): C 178.242 178.242 177.688 0.554 RESID 141 (I): CA 64.715 64.715 65.474 -0.759 RESID 141 (I): CB 37.361 37.361 38.093 -0.732 RESID 141 (I): H 7.820 7.820 7.822 -0.002 RESID 142 (V): N 118.963 118.963 118.754 0.209 RESID 142 (V): C 178.837 178.837 177.748 1.089 RESID 142 (V): CA 65.102 65.102 65.892 -0.790 RESID 142 (V): CB 30.802 30.802 31.669 -0.867 RESID 142 (V): H 8.420 8.420 8.118 0.302 RESID 143 (R): N 118.110 118.110 118.630 -0.520 RESID 143 (R): C 177.905 177.905 177.937 -0.032 RESID 143 (R): CA 58.020 58.020 58.934 -0.913 RESID 143 (R): CB 29.103 29.103 30.269 -1.166 RESID 143 (R): H 7.513 7.513 8.040 -0.527 RESID 144 (M): N 118.063 118.063 117.505 0.558 RESID 144 (M): CA 57.002 57.002 55.763 1.239 RESID 144 (M): CB 31.937 31.937 33.016 -1.079 RESID 144 (M): H 7.708 7.708 7.628 0.080 RESID 150 (I): C 175.950 175.950 177.609 -1.659 RESID 150 (I): CA 54.937 54.937 63.032 -8.095 RESID 151 (L): N 121.739 121.739 121.145 0.594 RESID 151 (L): C 179.081 179.081 177.428 1.653 RESID 151 (L): CA 57.887 57.887 57.546 0.341 RESID 151 (L): CB 40.276 40.276 42.068 -1.792 RESID 151 (L): H 8.088 8.088 8.309 -0.221 RESID 152 (D): N 116.919 116.919 116.952 -0.033 RESID 152 (D): CA 54.733 54.733 53.597 1.136 RESID 152 (D): CB 37.577 37.577 41.315 -3.737 RESID 152 (D): H 8.280 8.280 8.532 -0.252 RESID 154 (R): C 175.767 175.767 175.256 0.511 RESID 154 (R): CA 53.765 53.765 53.758 0.007 RESID 154 (R): CB 31.828 31.828 32.668 -0.840 RESID 155 (Q): N 127.597 127.597 124.299 3.298 RESID 155 (Q): C 177.138 177.138 175.430 1.708 RESID 155 (Q): CA 55.402 55.402 55.737 -0.335 RESID 155 (Q): CB 26.369 26.369 29.230 -2.861 RESID 155 (Q): H 7.702 7.702 7.626 0.076 RESID 156 (G): N 116.971 116.971 112.662 4.309 RESID 156 (G): C 173.487 173.487 175.014 -1.527 RESID 156 (G): CA 44.620 44.620 43.018 1.602 RESID 156 (G): H 9.766 9.766 8.483 1.283 RESID 157 (P): C 177.024 177.024 177.026 -0.002 RESID 157 (P): CA 65.236 65.236 64.680 0.556 RESID 158 (K): N 115.398 115.398 114.661 0.737 RESID 158 (K): C 175.647 175.647 175.596 0.051 RESID 158 (K): CA 53.552 53.552 55.209 -1.657 RESID 158 (K): CB 31.288 31.288 33.018 -1.730 RESID 158 (K): H 8.449 8.449 7.993 0.456 RESID 159 (E): N 126.015 126.015 121.625 4.390 RESID 159 (E): C 174.613 174.613 174.816 -0.203 RESID 159 (E): CA 53.094 53.094 53.525 -0.431 RESID 159 (E): CB 30.960 30.960 29.270 1.690 RESID 159 (E): H 6.965 6.965 7.553 -0.588 RESID 160 (P): C 177.549 177.549 177.252 0.297 RESID 160 (P): CA 62.981 62.981 63.189 -0.208 RESID 160 (P): CB 31.569 31.569 32.192 -0.623 RESID 161 (F): N 128.330 128.330 124.565 3.765 RESID 161 (F): C 176.802 176.802 176.955 -0.153 RESID 161 (F): CA 62.509 62.509 62.361 0.148 RESID 161 (F): CB 38.425 38.425 39.690 -1.265 RESID 161 (F): H 9.365 9.365 9.172 0.193 RESID 162 (R): N 115.935 115.935 116.977 -1.042 RESID 162 (R): C 177.306 177.306 177.424 -0.118 RESID 162 (R): CA 59.309 59.309 58.983 0.326 RESID 162 (R): CB 28.973 28.973 29.024 -0.051 RESID 162 (R): H 8.955 8.955 8.254 0.701 RESID 163 (D): N 119.341 119.341 120.515 -1.174 RESID 163 (D): C 178.200 178.200 177.547 0.653 RESID 163 (D): CA 56.673 56.673 56.596 0.077 RESID 163 (D): CB 39.404 39.404 40.880 -1.476 RESID 163 (D): H 6.915 6.915 7.727 -0.812 RESID 164 (Y): N 124.517 124.517 121.480 3.037 RESID 164 (Y): C 176.010 176.010 177.210 -1.200 RESID 164 (Y): CA 59.022 59.022 61.103 -2.081 RESID 164 (Y): CB 37.334 37.334 38.315 -0.981 RESID 164 (Y): H 7.449 7.449 7.598 -0.149 RESID 165 (V): N 120.308 120.308 118.600 1.708 RESID 165 (V): C 177.809 177.809 178.211 -0.402 RESID 165 (V): CA 66.119 66.119 66.972 -0.853 RESID 165 (V): CB 30.516 30.516 30.459 0.057 RESID 165 (V): H 8.233 8.233 8.050 0.183 RESID 166 (D): N 118.556 118.556 119.890 -1.334 RESID 166 (D): C 178.967 178.967 179.048 -0.081 RESID 166 (D): CA 57.397 57.397 57.396 0.001 RESID 166 (D): CB 40.402 40.402 40.110 0.292 RESID 166 (D): H 7.477 7.477 7.876 -0.399 RESID 167 (R): N 119.305 119.305 119.492 -0.187 RESID 167 (R): C 179.130 179.130 178.593 0.537 RESID 167 (R): CA 59.632 59.632 58.572 1.060 RESID 167 (R): CB 29.301 29.301 29.725 -0.424 RESID 167 (R): H 7.763 7.763 7.952 -0.189 RESID 168 (F): N 124.615 124.615 121.946 2.669 RESID 168 (F): CA 61.879 61.879 61.656 0.223 RESID 168 (F): H 8.964 8.964 8.617 0.347 RESID 193 (N): C 175.073 175.073 173.964 1.109 RESID 193 (N): CA 52.412 52.412 53.184 -0.772 RESID 193 (N): CB 37.527 37.527 39.991 -2.464 RESID 194 (A): N 124.930 124.930 122.576 2.354 RESID 194 (A): C 175.707 175.707 176.749 -1.042 RESID 194 (A): CA 51.299 51.299 51.913 -0.614 RESID 194 (A): CB 17.885 17.885 19.601 -1.716 RESID 194 (A): H 7.170 7.170 7.480 -0.310 RESID 195 (N): N 119.594 119.594 119.908 -0.314 RESID 195 (N): C 172.979 172.979 175.353 -2.374 RESID 195 (N): CA 50.967 50.967 52.432 -1.465 RESID 195 (N): CB 34.808 34.808 37.974 -3.166 RESID 195 (N): H 8.983 8.983 8.639 0.344 RESID 196 (P): C 178.957 178.957 177.822 1.135 RESID 196 (P): CA 66.313 66.313 66.025 0.288 RESID 196 (P): CB 31.188 31.188 31.745 -0.557 RESID 197 (D): N 115.874 115.874 116.074 -0.200 RESID 197 (D): C 179.114 179.114 177.934 1.180 RESID 197 (D): CA 56.882 56.882 56.280 0.602 RESID 197 (D): CB 40.320 40.320 40.001 0.319 RESID 197 (D): H 7.625 7.625 9.430 -1.805 RESID 198 (C): N 116.924 116.924 119.634 -2.710 RESID 198 (C): C 176.465 176.465 176.173 0.292 RESID 198 (C): CA 63.169 63.169 61.086 2.083 RESID 198 (C): CB 27.167 27.167 27.680 -0.513 RESID 198 (C): H 8.464 8.464 7.509 0.955 RESID 199 (K): N 122.133 122.133 121.032 1.101 RESID 199 (K): C 178.115 178.115 178.571 -0.456 RESID 199 (K): CA 60.964 60.964 60.129 0.835 RESID 199 (K): CB 31.361 31.361 32.349 -0.988 RESID 199 (K): H 9.412 9.412 8.547 0.865 RESID 200 (T): N 113.262 113.262 113.047 0.215 RESID 200 (T): C 176.415 176.415 176.477 -0.062 RESID 200 (T): CA 66.219 66.219 65.820 0.399 RESID 200 (T): CB 68.297 68.297 68.564 -0.267 RESID 200 (T): H 7.494 7.494 7.718 -0.224 RESID 201 (I): N 122.732 122.732 121.629 1.103 RESID 201 (I): C 178.415 178.415 178.441 -0.026 RESID 201 (I): CA 63.967 63.967 62.669 1.298 RESID 201 (I): CB 37.242 37.242 37.032 0.210 RESID 201 (I): H 6.728 6.728 7.096 -0.368 RESID 202 (L): N 119.251 119.251 120.735 -1.484 RESID 202 (L): C 180.658 180.658 179.349 1.309 RESID 202 (L): CA 57.064 57.064 57.907 -0.843 RESID 202 (L): CB 40.987 40.987 41.278 -0.291 RESID 202 (L): H 8.385 8.385 8.569 -0.184 RESID 203 (K): N 119.240 119.240 117.825 1.415 RESID 203 (K): C 178.347 178.347 177.150 1.197 RESID 203 (K): CA 58.297 58.297 56.981 1.316 RESID 203 (K): CB 30.704 30.704 32.246 -1.542 RESID 203 (K): H 8.395 8.395 8.383 0.012 RESID 204 (A): N 120.584 120.584 120.833 -0.249 RESID 204 (A): C 178.811 178.811 177.693 1.118 RESID 204 (A): CA 52.939 52.939 51.803 1.136 RESID 204 (A): CB 17.462 17.462 19.349 -1.887 RESID 204 (A): H 7.115 7.115 7.365 -0.250 RESID 205 (L): N 118.684 118.684 120.263 -1.579 RESID 205 (L): C 178.468 178.468 177.481 0.987 RESID 205 (L): CA 55.890 55.890 54.114 1.776 RESID 205 (L): CB 41.404 41.404 42.803 -1.399 RESID 205 (L): H 7.352 7.352 7.186 0.166 RESID 206 (G): N 104.984 104.984 107.525 -2.541 RESID 206 (G): C 171.732 171.732 175.016 -3.284 RESID 206 (G): CA 43.912 43.912 44.327 -0.415 RESID 206 (G): H 7.381 7.381 8.387 -1.006 RESID 207 (P): C 178.227 178.227 177.607 0.620 RESID 207 (P): CA 63.017 63.017 63.920 -0.903 RESID 207 (P): CB 30.945 30.945 32.105 -1.160 RESID 208 (G): N 110.320 110.320 106.985 3.335 RESID 208 (G): C 174.622 174.622 173.572 1.050 RESID 208 (G): CA 44.911 44.911 44.444 0.466 RESID 208 (G): H 8.686 8.686 8.292 0.394 RESID 209 (A): N 123.707 123.707 124.748 -1.041 RESID 209 (A): C 177.737 177.737 177.102 0.635 RESID 209 (A): CA 52.003 52.003 52.139 -0.136 RESID 209 (A): CB 18.744 18.744 19.463 -0.719 RESID 209 (A): H 7.150 7.150 7.826 -0.676 RESID 210 (T): N 113.619 113.619 118.398 -4.779 RESID 210 (T): C 175.876 175.876 175.957 -0.081 RESID 210 (T): CA 60.024 60.024 62.218 -2.194 RESID 210 (T): CB 70.901 70.901 69.899 1.002 RESID 210 (T): H 8.527 8.527 8.197 0.330 RESID 211 (L): N 122.955 122.955 125.813 -2.858 RESID 211 (L): C 179.156 179.156 179.005 0.151 RESID 211 (L): CA 57.708 57.708 58.848 -1.140 RESID 211 (L): CB 40.105 40.105 41.789 -1.684 RESID 211 (L): H 8.744 8.744 8.659 0.085 RESID 212 (E): N 117.895 117.895 119.345 -1.450 RESID 212 (E): C 179.562 179.562 178.659 0.903 RESID 212 (E): CA 59.890 59.890 59.890 0.000 RESID 212 (E): CB 28.175 28.175 29.200 -1.025 RESID 212 (E): H 8.475 8.475 8.848 -0.373 RESID 213 (E): N 120.952 120.952 119.377 1.575 RESID 213 (E): C 180.145 180.145 179.218 0.927 RESID 213 (E): CA 58.972 58.972 59.153 -0.181 RESID 213 (E): CB 28.702 28.702 29.381 -0.679 RESID 213 (E): H 7.697 7.697 7.486 0.211 RESID 214 (M): N 120.336 120.336 118.909 1.427 RESID 214 (M): C 177.479 177.479 178.626 -1.147 RESID 214 (M): CA 59.799 59.799 59.906 -0.106 RESID 214 (M): CB 32.189 32.189 32.718 -0.529 RESID 214 (M): H 8.425 8.425 8.357 0.068 RESID 215 (M): N 117.288 117.288 117.723 -0.435 RESID 215 (M): C 179.727 179.727 178.619 1.108 RESID 215 (M): CA 58.940 58.940 59.777 -0.837 RESID 215 (M): CB 31.779 31.779 32.405 -0.626 RESID 215 (M): H 8.724 8.724 8.480 0.244 RESID 216 (T): N 117.071 117.071 115.429 1.642 RESID 216 (T): C 176.723 176.723 176.926 -0.203 RESID 216 (T): CA 66.075 66.075 66.514 -0.439 RESID 216 (T): CB 68.086 68.086 68.476 -0.390 RESID 216 (T): H 8.249 8.249 7.964 0.285 RESID 217 (A): N 123.326 123.326 124.386 -1.060 RESID 217 (A): C 179.598 179.598 178.651 0.947 RESID 217 (A): CA 54.428 54.428 54.550 -0.122 RESID 217 (A): CB 18.026 18.026 18.409 -0.383 RESID 217 (A): H 7.888 7.888 8.135 -0.247 RESID 218 (C): N 111.345 111.345 116.414 -5.069 RESID 218 (C): C 175.569 175.569 174.179 1.390 RESID 218 (C): CA 59.945 59.945 58.578 1.367 RESID 218 (C): CB 27.627 27.627 27.523 0.105 RESID 218 (C): H 7.323 7.323 7.713 -0.390 RESID 219 (Q): N 122.489 122.489 121.653 0.836 RESID 219 (Q): C 176.515 176.515 176.361 0.154 RESID 219 (Q): CA 57.867 57.867 57.357 0.510 RESID 219 (Q): CB 27.685 27.685 28.881 -1.196 RESID 219 (Q): H 7.449 7.449 7.461 -0.012 RESID 220 (G): N 109.961 109.961 113.270 -3.309 RESID 220 (G): C 174.537 174.537 173.838 0.699 RESID 220 (G): CA 44.908 44.908 45.395 -0.486 RESID 220 (G): H 8.537 8.537 8.657 -0.120 N HA C CA CB H RESID 3 (V): -0.098 ----- -0.458 -1.243 -2.326 -0.158 RESID 4 (Q): 1.248 ----- 1.370 0.462 -0.218 -0.154 RESID 5 (N): 3.197 ----- 0.391 -2.455 -1.118 -0.126 RESID 6 (L): -3.994 ----- 1.203 -0.329 -1.673 -0.578 RESID 7 (Q): -0.911 ----- 0.070 0.398 -0.525 -0.656 RESID 8 (G): 2.245 ----- 0.118 -0.142 ----- 0.451 RESID 9 (Q): 1.522 ----- -0.259 -1.305 -0.546 -0.147 RESID 10 (M): -1.428 ----- -0.467 -0.729 -1.356 -0.240 RESID 11 (V): 1.119 ----- -0.372 0.196 -1.131 0.078 RESID 12 (H): -0.042 ----- ----- 0.571 0.692 0.134 RESID 13 (Q): -0.908 ----- -0.259 -0.495 0.972 0.094 RESID 14 (A): -2.466 ----- 0.128 -0.613 -1.601 -0.180 RESID 15 (I): -0.367 ----- -1.936 -0.380 -0.703 -0.239 RESID 16 (S): 0.944 ----- -0.307 -0.719 -1.150 -0.036 RESID 17 (P): ----- ----- 0.749 -0.022 -0.714 ----- RESID 18 (R): -0.536 ----- 0.855 -1.170 -0.994 0.266 RESID 19 (T): 1.602 ----- -0.738 -0.714 -0.675 0.276 RESID 20 (L): 0.038 ----- -0.319 -0.892 -1.046 -0.583 RESID 21 (N): -1.059 ----- 0.142 -0.481 -0.685 0.211 RESID 22 (A): -0.881 ----- ----- -0.687 -0.713 -0.283 RESID 23 (W): ----- ----- -2.014 -2.066 ----- ----- RESID 24 (V): 2.969 ----- 0.707 0.821 -0.426 0.107 RESID 25 (K): -2.674 ----- 0.366 -1.287 -1.637 0.233 RESID 26 (V): ----- ----- -0.341 -1.217 ----- ----- RESID 27 (V): 1.221 ----- 0.889 -0.623 ----- -0.155 RESID 28 (E): 1.637 ----- -0.902 -0.360 -0.321 0.560 RESID 29 (E): -2.342 ----- -0.243 0.080 -0.326 -0.050 RESID 30 (K): -3.895 ----- 0.764 0.882 1.122 0.032 RESID 31 (A): 0.221 ----- -2.606 -1.727 -1.853 0.518 RESID 32 (F): -2.944 ----- 0.265 2.102 -1.210 -0.804 RESID 33 (S): -3.092 ----- -1.275 0.105 -0.623 -0.581 RESID 34 (P): ----- ----- 0.092 0.395 -0.876 ----- RESID 35 (E): -1.377 ----- -1.135 -0.698 0.025 -0.321 RESID 36 (V): -2.116 ----- -1.310 -1.222 -0.924 0.285 RESID 37 (I): -1.101 ----- 0.285 0.912 -1.068 -0.154 RESID 38 (P): ----- ----- 1.160 -1.141 -1.658 ----- RESID 39 (M): -0.577 ----- -1.181 0.009 -0.748 -0.553 RESID 40 (F): -0.189 ----- 1.170 -0.100 -1.181 -0.254 RESID 41 (S): -0.037 ----- 0.028 0.630 ----- 0.212 RESID 42 (A): -0.780 ----- -0.070 -0.453 -1.400 0.235 RESID 43 (L): ----- ----- -1.627 -1.175 ----- ----- RESID 44 (S): -2.302 ----- 1.331 -0.780 0.210 -0.403 RESID 45 (E): 3.283 ----- 0.927 0.109 -1.469 0.036 RESID 46 (G): 4.342 ----- 0.304 0.404 ----- 0.847 RESID 47 (A): -4.310 ----- 1.416 0.630 -0.230 -0.018 RESID 48 (T): -6.702 ----- 0.049 -0.964 0.258 0.572 RESID 49 (P): ----- ----- -1.622 0.353 -1.896 ----- RESID 50 (Q): -0.780 ----- 1.005 0.720 0.192 0.420 RESID 51 (D): 0.378 ----- -0.753 -0.071 0.078 0.228 RESID 52 (L): 0.746 ----- -0.020 -0.467 -2.419 -0.239 RESID 53 (N): 1.167 ----- 0.710 -0.117 -1.885 0.167 RESID 54 (T): 2.064 ----- 0.305 -0.422 -1.071 0.357 RESID 55 (M): -0.241 ----- 0.531 0.308 -0.488 0.006 RESID 56 (L): 0.833 ----- -0.544 0.138 -1.299 0.554 RESID 57 (N): -1.573 ----- -0.797 -1.137 -0.374 -0.296 RESID 58 (T): -3.289 ----- -0.863 -1.548 0.028 -0.361 RESID 59 (V): 3.954 ----- -0.454 2.735 -0.143 -0.278 RESID 60 (G): 2.159 ----- -0.770 -2.275 ----- 0.723 RESID 61 (G): 1.002 ----- -1.422 -0.961 ----- -0.056 RESID 62 (H): -2.979 ----- ----- -0.172 0.187 0.704 RESID 63 (Q): -5.465 ----- 1.461 0.334 -1.378 0.406 RESID 64 (A): 0.095 ----- 1.911 -0.076 -1.052 0.031 RESID 65 (A): 1.758 ----- 0.250 -0.559 -0.973 -0.049 RESID 66 (M): -3.013 ----- 1.285 -1.949 -2.216 -0.139 RESID 67 (Q): 0.938 ----- -0.132 -0.698 -1.598 0.000 RESID 68 (M): 1.419 ----- 0.612 1.193 0.112 -0.210 RESID 69 (L): 2.029 ----- 0.097 -0.272 -0.953 -0.165 RESID 70 (K): -0.552 ----- 0.408 -1.094 -1.416 -0.035 RESID 71 (E): 0.955 ----- 0.357 -0.474 -1.114 0.233 RESID 72 (T): 0.477 ----- -0.592 -0.504 -0.351 0.059 RESID 73 (I): 0.837 ----- -0.523 -0.635 -0.678 -0.340 RESID 74 (N): -1.355 ----- 1.417 -1.307 -1.547 -0.372 RESID 75 (E): 1.495 ----- 0.715 -0.628 -1.064 0.092 RESID 76 (E): 1.656 ----- 0.968 -0.600 -2.095 -0.012 RESID 77 (A): 3.043 ----- -0.668 -0.484 -1.320 0.380 RESID 78 (A): -1.223 ----- 1.754 -0.280 -1.651 -0.281 RESID 79 (E): 1.131 ----- 0.385 -0.716 -1.236 0.020 RESID 80 (W): -0.709 ----- 1.788 0.566 -0.834 -0.313 RESID 81 (D): 1.744 ----- 0.317 0.523 -0.657 -0.177 RESID 82 (R): 1.575 ----- -0.012 0.943 -0.335 0.393 RESID 83 (L): -0.303 ----- -0.801 -1.210 -0.815 -0.335 RESID 84 (H): 1.252 ----- ----- 0.060 -2.519 -0.099 RESID 85 (P): ----- ----- -0.107 -0.072 -1.433 ----- RESID 86 (V): -1.822 ----- 0.541 -1.445 -0.756 -0.057 RESID 87 (H): -1.352 ----- ----- 0.144 -1.775 0.038 RESID 88 (A): -1.635 ----- -0.213 -0.433 -0.686 -0.007 RESID 89 (G): 1.572 ----- -1.416 -0.428 ----- 0.782 RESID 90 (P): ----- ----- 0.912 -0.007 -1.139 ----- RESID 91 (I): 0.665 ----- -0.571 -0.490 -0.768 0.106 RESID 92 (A): 0.204 ----- -2.094 -0.811 -1.431 -0.104 RESID 93 (P): ----- ----- 1.178 -0.702 -1.528 ----- RESID 94 (G): 7.097 ----- 0.175 0.256 ----- 0.757 RESID 95 (Q): 1.129 ----- 0.364 -0.202 -2.270 -0.072 RESID 96 (M): 2.052 ----- 0.444 0.056 -1.188 0.128 RESID 97 (R): 0.876 ----- -0.935 -1.223 -1.658 0.166 RESID 98 (E): -0.047 ----- -0.665 -0.514 -0.813 -0.154 RESID 99 (P): ----- ----- 0.702 0.019 ----- ----- RESID 100 (R): 1.493 ----- 0.014 -1.501 -1.883 1.135 RESID 101 (G): 7.864 ----- 0.002 0.632 ----- 2.296 RESID 102 (S): -0.857 ----- 0.859 -0.826 -1.151 0.714 RESID 103 (D): 0.157 ----- 1.747 -0.678 0.162 -0.067 RESID 104 (I): 7.089 ----- -3.812 1.252 -1.695 -0.053 RESID 105 (A): -5.668 ----- -0.331 -1.482 -1.548 -0.641 RESID 106 (G): -4.180 ----- -1.654 -0.914 ----- -0.445 RESID 107 (T): -2.402 ----- 1.155 -1.666 -0.860 0.287 RESID 108 (T): -5.276 ----- -0.714 -0.581 -0.800 -0.523 RESID 109 (S): -4.334 ----- 0.107 -2.622 -0.589 -0.456 RESID 110 (T): -0.333 ----- 0.079 -1.224 -0.308 0.264 RESID 111 (L): 0.721 ----- -1.201 -0.442 -0.959 0.202 RESID 112 (Q): -3.293 ----- 1.637 0.060 -1.137 -0.731 RESID 113 (E): 1.597 ----- -1.297 -0.775 -0.927 -0.142 RESID 114 (Q): -1.228 ----- -0.415 0.079 -2.015 -0.237 RESID 115 (I): -1.624 ----- 1.402 0.160 -0.371 -0.082 RESID 116 (G): 3.054 ----- 0.887 -0.188 ----- -0.046 RESID 117 (W): 1.099 ----- 0.264 3.328 -2.526 0.400 RESID 118 (M): -1.359 ----- 0.139 1.518 1.305 0.108 RESID 119 (T): -3.217 ----- -1.224 -0.642 0.179 0.052 RESID 120 (H): 0.890 ----- ----- -1.054 -3.375 -0.364 RESID 121 (N): -0.336 ----- -0.753 -1.379 0.740 0.029 RESID 123 (P): ----- ----- 1.165 0.827 -0.359 ----- RESID 124 (I): 0.461 ----- 1.569 0.607 -1.232 -0.409 RESID 125 (P): ----- ----- -0.986 0.286 -2.034 ----- RESID 126 (V): -0.655 ----- -0.437 -0.327 -1.047 0.926 RESID 127 (G): -1.870 ----- -0.655 -0.448 ----- -0.838 RESID 128 (E): -0.432 ----- 0.777 -1.160 -1.049 -0.091 RESID 129 (I): 1.411 ----- -1.191 -0.162 -0.568 0.037 RESID 130 (Y): -2.309 ----- 1.156 -4.056 -1.987 -0.490 RESID 131 (K): -2.727 ----- -0.910 0.125 -1.200 0.077 RESID 132 (R): -1.937 ----- 0.729 0.001 -1.336 -0.438 RESID 133 (W): 3.650 ----- -0.472 -0.949 -0.057 0.320 RESID 134 (I): -0.648 ----- -0.046 -0.835 -0.578 0.442 RESID 135 (I): 1.452 ----- 0.365 0.187 -1.053 0.573 RESID 136 (L): 2.256 ----- 0.996 0.148 -0.416 -0.116 RESID 137 (G): 1.144 ----- -0.854 -0.079 ----- 0.075 RESID 138 (L): 0.757 ----- -0.049 -0.371 -0.649 1.019 RESID 139 (N): -0.270 ----- 0.208 -0.255 0.412 0.248 RESID 140 (K): -1.371 ----- 0.236 1.098 -0.443 -0.114 RESID 141 (I): 0.810 ----- 0.554 -0.759 -0.732 -0.002 RESID 142 (V): 0.209 ----- 1.089 -0.790 -0.867 0.302 RESID 143 (R): -0.520 ----- -0.032 -0.913 -1.166 -0.527 RESID 144 (M): 0.558 ----- ----- 1.239 -1.079 0.080 RESID 150 (I): ----- ----- -1.659 -8.095 ----- ----- RESID 151 (L): 0.594 ----- 1.653 0.341 -1.792 -0.221 RESID 152 (D): -0.033 ----- ----- 1.136 -3.737 -0.252 RESID 154 (R): ----- ----- 0.511 0.007 -0.840 ----- RESID 155 (Q): 3.298 ----- 1.708 -0.335 -2.861 0.076 RESID 156 (G): 4.309 ----- -1.527 1.602 ----- 1.283 RESID 157 (P): ----- ----- -0.002 0.556 ----- ----- RESID 158 (K): 0.737 ----- 0.051 -1.657 -1.730 0.456 RESID 159 (E): 4.390 ----- -0.203 -0.431 1.690 -0.588 RESID 160 (P): ----- ----- 0.297 -0.208 -0.623 ----- RESID 161 (F): 3.765 ----- -0.153 0.148 -1.265 0.193 RESID 162 (R): -1.042 ----- -0.118 0.326 -0.051 0.701 RESID 163 (D): -1.174 ----- 0.653 0.077 -1.476 -0.812 RESID 164 (Y): 3.037 ----- -1.200 -2.081 -0.981 -0.149 RESID 165 (V): 1.708 ----- -0.402 -0.853 0.057 0.183 RESID 166 (D): -1.334 ----- -0.081 0.001 0.292 -0.399 RESID 167 (R): -0.187 ----- 0.537 1.060 -0.424 -0.189 RESID 168 (F): 2.669 ----- ----- 0.223 ----- 0.347 RESID 193 (N): ----- ----- 1.109 -0.772 -2.464 ----- RESID 194 (A): 2.354 ----- -1.042 -0.614 -1.716 -0.310 RESID 195 (N): -0.314 ----- -2.374 -1.465 -3.166 0.344 RESID 196 (P): ----- ----- 1.135 0.288 -0.557 ----- RESID 197 (D): -0.200 ----- 1.180 0.602 0.319 -1.805 RESID 198 (C): -2.710 ----- 0.292 2.083 -0.513 0.955 RESID 199 (K): 1.101 ----- -0.456 0.835 -0.988 0.865 RESID 200 (T): 0.215 ----- -0.062 0.399 -0.267 -0.224 RESID 201 (I): 1.103 ----- -0.026 1.298 0.210 -0.368 RESID 202 (L): -1.484 ----- 1.309 -0.843 -0.291 -0.184 RESID 203 (K): 1.415 ----- 1.197 1.316 -1.542 0.012 RESID 204 (A): -0.249 ----- 1.118 1.136 -1.887 -0.250 RESID 205 (L): -1.579 ----- 0.987 1.776 -1.399 0.166 RESID 206 (G): -2.541 ----- -3.284 -0.415 ----- -1.006 RESID 207 (P): ----- ----- 0.620 -0.903 -1.160 ----- RESID 208 (G): 3.335 ----- 1.050 0.466 ----- 0.394 RESID 209 (A): -1.041 ----- 0.635 -0.136 -0.719 -0.676 RESID 210 (T): -4.779 ----- -0.081 -2.194 1.002 0.330 RESID 211 (L): -2.858 ----- 0.151 -1.140 -1.684 0.085 RESID 212 (E): -1.450 ----- 0.903 0.000 -1.025 -0.373 RESID 213 (E): 1.575 ----- 0.927 -0.181 -0.679 0.211 RESID 214 (M): 1.427 ----- -1.147 -0.106 -0.529 0.068 RESID 215 (M): -0.435 ----- 1.108 -0.837 -0.626 0.244 RESID 216 (T): 1.642 ----- -0.203 -0.439 -0.390 0.285 RESID 217 (A): -1.060 ----- 0.947 -0.122 -0.383 -0.247 RESID 218 (C): -5.069 ----- 1.390 1.367 0.105 -0.390 RESID 219 (Q): 0.836 ----- 0.154 0.510 -1.196 -0.012 RESID 220 (G): -3.309 ----- 0.699 -0.486 ----- -0.120 DATA CS_STAT_INFO N RMS: 2.381 ppm Count: 168 Average Difference: 0.002 +/- 2.388 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.000 ppm Count: 179 Average Difference: -0.058 +/- 1.001 ppm DATA CS_STAT_INFO CA RMS: 1.153 ppm Count: 188 Average Difference: 0.298 +/- 1.117 ppm DATA CS_STAT_INFO CB RMS: 1.297 ppm Count: 164 Average Difference: 0.944 +/- 0.892 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 168 Average Difference: -0.020 +/- 0.464 ppm ############################################################################ For conformer 67: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 117.196 4.601 RESID 2 (I): C 175.076 175.076 174.920 0.156 RESID 2 (I): CA 60.065 60.065 59.667 0.398 RESID 2 (I): CB 36.922 36.922 41.041 -4.119 RESID 2 (I): H 8.833 8.833 7.952 0.881 RESID 3 (V): N 123.386 123.386 119.727 3.659 RESID 3 (V): C 173.600 173.600 173.713 -0.113 RESID 3 (V): CA 58.889 58.889 59.974 -1.085 RESID 3 (V): CB 34.329 34.329 35.885 -1.556 RESID 3 (V): H 8.866 8.866 8.927 -0.061 RESID 4 (Q): N 122.509 122.509 121.697 0.812 RESID 4 (Q): C 176.878 176.878 175.801 1.077 RESID 4 (Q): CA 54.598 54.598 54.325 0.273 RESID 4 (Q): CB 29.830 29.830 30.142 -0.312 RESID 4 (Q): H 8.295 8.295 8.420 -0.125 RESID 5 (N): N 124.919 124.919 122.143 2.776 RESID 5 (N): C 177.265 177.265 177.132 0.133 RESID 5 (N): CA 50.735 50.735 53.209 -2.474 RESID 5 (N): CB 38.044 38.044 39.036 -0.992 RESID 5 (N): H 8.826 8.826 8.929 -0.103 RESID 6 (L): N 119.054 119.054 120.396 -1.342 RESID 6 (L): C 178.117 178.117 177.591 0.526 RESID 6 (L): CA 57.091 57.091 57.113 -0.022 RESID 6 (L): CB 40.486 40.486 41.630 -1.144 RESID 6 (L): H 8.122 8.122 8.660 -0.538 RESID 7 (Q): N 116.418 116.418 117.367 -0.949 RESID 7 (Q): C 176.219 176.219 176.547 -0.328 RESID 7 (Q): CA 55.744 55.744 55.574 0.170 RESID 7 (Q): CB 27.704 27.704 28.115 -0.411 RESID 7 (Q): H 7.508 7.508 7.832 -0.324 RESID 8 (G): N 108.195 108.195 107.653 0.542 RESID 8 (G): C 174.173 174.173 174.029 0.144 RESID 8 (G): CA 44.989 44.989 45.041 -0.052 RESID 8 (G): H 8.030 8.030 7.650 0.380 RESID 9 (Q): N 120.479 120.479 119.362 1.117 RESID 9 (Q): C 175.131 175.131 175.624 -0.493 RESID 9 (Q): CA 53.889 53.889 54.931 -1.042 RESID 9 (Q): CB 28.735 28.735 29.243 -0.508 RESID 9 (Q): H 7.856 7.856 8.112 -0.256 RESID 10 (M): N 121.290 121.290 122.625 -1.335 RESID 10 (M): C 175.928 175.928 176.550 -0.622 RESID 10 (M): CA 53.759 53.759 54.058 -0.299 RESID 10 (M): CB 30.347 30.347 31.159 -0.812 RESID 10 (M): H 8.403 8.403 8.603 -0.200 RESID 11 (V): N 120.364 120.364 119.715 0.649 RESID 11 (V): C 174.208 174.208 174.227 -0.019 RESID 11 (V): CA 59.235 59.235 58.815 0.420 RESID 11 (V): CB 34.606 34.606 34.941 -0.336 RESID 11 (V): H 9.036 9.036 8.973 0.063 RESID 12 (H): N 121.877 121.877 121.949 -0.072 RESID 12 (H): CA 56.827 56.827 56.039 0.788 RESID 12 (H): CB 31.713 31.713 31.136 0.577 RESID 12 (H): H 8.642 8.642 8.448 0.194 RESID 13 (Q): N 126.102 126.102 127.015 -0.913 RESID 13 (Q): C 173.703 173.703 173.860 -0.157 RESID 13 (Q): CA 53.626 53.626 54.096 -0.470 RESID 13 (Q): CB 31.524 31.524 30.630 0.894 RESID 13 (Q): H 7.905 7.905 7.750 0.155 RESID 14 (A): N 125.798 125.798 127.701 -1.903 RESID 14 (A): C 178.115 178.115 177.875 0.240 RESID 14 (A): CA 51.739 51.739 52.252 -0.513 RESID 14 (A): CB 18.009 18.009 19.561 -1.552 RESID 14 (A): H 8.248 8.248 8.384 -0.136 RESID 15 (I): N 121.853 121.853 121.690 0.163 RESID 15 (I): C 174.670 174.670 176.846 -2.176 RESID 15 (I): CA 61.604 61.604 61.211 0.393 RESID 15 (I): CB 37.613 37.613 37.307 0.306 RESID 15 (I): H 8.207 8.207 8.487 -0.280 RESID 16 (S): N 123.681 123.681 122.634 1.047 RESID 16 (S): C 174.298 174.298 174.201 0.097 RESID 16 (S): CA 55.823 55.823 56.781 -0.958 RESID 16 (S): CB 63.057 63.057 64.267 -1.210 RESID 16 (S): H 8.391 8.391 8.397 -0.006 RESID 17 (P): C 178.827 178.827 177.990 0.837 RESID 17 (P): CA 65.038 65.038 65.070 -0.032 RESID 17 (P): CB 31.142 31.142 31.772 -0.630 RESID 18 (R): N 116.467 116.467 116.806 -0.339 RESID 18 (R): C 179.351 179.351 178.501 0.850 RESID 18 (R): CA 58.853 58.853 58.866 -0.013 RESID 18 (R): CB 28.926 28.926 29.388 -0.462 RESID 18 (R): H 7.914 7.914 7.683 0.231 RESID 19 (T): N 119.838 119.838 118.181 1.657 RESID 19 (T): C 175.796 175.796 176.609 -0.813 RESID 19 (T): CA 65.919 65.919 66.527 -0.608 RESID 19 (T): CB 67.762 67.762 68.527 -0.765 RESID 19 (T): H 7.620 7.620 7.257 0.363 RESID 20 (L): N 121.383 121.383 123.005 -1.622 RESID 20 (L): C 178.591 178.591 178.637 -0.046 RESID 20 (L): CA 57.802 57.802 58.349 -0.547 RESID 20 (L): CB 40.426 40.426 41.851 -1.425 RESID 20 (L): H 7.963 7.963 8.569 -0.606 RESID 21 (N): N 116.284 116.284 117.551 -1.267 RESID 21 (N): C 177.526 177.526 177.604 -0.078 RESID 21 (N): CA 55.679 55.679 56.022 -0.343 RESID 21 (N): CB 37.657 37.657 38.234 -0.577 RESID 21 (N): H 8.518 8.518 8.347 0.171 RESID 22 (A): N 122.464 122.464 123.356 -0.892 RESID 22 (A): CA 54.486 54.486 55.192 -0.706 RESID 22 (A): CB 17.409 17.409 18.143 -0.734 RESID 22 (A): H 7.686 7.686 7.956 -0.270 RESID 23 (W): C 175.906 175.906 178.116 -2.210 RESID 23 (W): CA 58.118 58.118 60.131 -2.013 RESID 24 (V): N 118.364 118.364 119.327 -0.963 RESID 24 (V): C 178.306 178.306 177.629 0.677 RESID 24 (V): CA 66.121 66.121 65.728 0.393 RESID 24 (V): CB 30.675 30.675 31.701 -1.026 RESID 24 (V): H 8.211 8.211 8.257 -0.046 RESID 25 (K): N 118.058 118.058 120.526 -2.468 RESID 25 (K): C 178.704 178.704 179.064 -0.360 RESID 25 (K): CA 58.386 58.386 58.572 -0.186 RESID 25 (K): CB 30.792 30.792 32.048 -1.256 RESID 25 (K): H 7.664 7.664 7.616 0.048 RESID 26 (V): C 177.469 177.469 178.057 -0.588 RESID 26 (V): CA 65.601 65.601 66.847 -1.246 RESID 27 (V): N 120.450 120.450 119.071 1.379 RESID 27 (V): C 179.017 179.017 177.431 1.586 RESID 27 (V): CA 65.332 65.332 66.382 -1.050 RESID 27 (V): H 7.267 7.267 7.310 -0.043 RESID 28 (E): N 120.013 120.013 118.888 1.125 RESID 28 (E): C 178.548 178.548 179.235 -0.687 RESID 28 (E): CA 58.829 58.829 59.357 -0.528 RESID 28 (E): CB 28.996 28.996 29.519 -0.523 RESID 28 (E): H 8.152 8.152 7.496 0.656 RESID 29 (E): N 116.341 116.341 118.469 -2.128 RESID 29 (E): C 178.425 178.425 178.600 -0.175 RESID 29 (E): CA 58.074 58.074 58.083 -0.009 RESID 29 (E): CB 29.963 29.963 30.418 -0.455 RESID 29 (E): H 8.016 8.016 8.032 -0.016 RESID 30 (K): N 115.917 115.917 119.717 -3.800 RESID 30 (K): C 176.723 176.723 175.657 1.066 RESID 30 (K): CA 54.979 54.979 54.271 0.708 RESID 30 (K): CB 31.428 31.428 30.112 1.316 RESID 30 (K): H 8.305 8.305 8.282 0.023 RESID 31 (A): N 123.568 123.568 123.169 0.399 RESID 31 (A): C 174.002 174.002 176.890 -2.888 RESID 31 (A): CA 52.659 52.659 54.465 -1.806 RESID 31 (A): CB 16.561 16.561 18.700 -2.139 RESID 31 (A): H 7.776 7.776 7.302 0.474 RESID 32 (F): N 113.734 113.734 117.789 -4.055 RESID 32 (F): C 174.655 174.655 174.581 0.074 RESID 32 (F): CA 57.609 57.609 55.960 1.649 RESID 32 (F): CB 36.684 36.684 38.140 -1.456 RESID 32 (F): H 7.165 7.165 8.238 -1.073 RESID 33 (S): N 114.771 114.771 118.995 -4.224 RESID 33 (S): C 173.330 173.330 174.220 -0.890 RESID 33 (S): CA 56.575 56.575 57.338 -0.763 RESID 33 (S): CB 62.710 62.710 63.358 -0.648 RESID 33 (S): H 7.103 7.103 7.577 -0.474 RESID 34 (P): C 178.587 178.587 178.359 0.228 RESID 34 (P): CA 65.758 65.758 65.438 0.320 RESID 34 (P): CB 30.853 30.853 31.786 -0.933 RESID 35 (E): N 116.146 116.146 117.614 -1.468 RESID 35 (E): C 177.344 177.344 178.750 -1.406 RESID 35 (E): CA 58.325 58.325 58.977 -0.652 RESID 35 (E): CB 28.896 28.896 29.042 -0.146 RESID 35 (E): H 8.524 8.524 8.789 -0.265 RESID 36 (V): N 117.234 117.234 119.560 -2.326 RESID 36 (V): C 176.812 176.812 177.777 -0.965 RESID 36 (V): CA 64.662 64.662 66.308 -1.646 RESID 36 (V): CB 30.815 30.815 31.356 -0.541 RESID 36 (V): H 8.182 8.182 7.985 0.197 RESID 37 (I): N 119.576 119.576 120.517 -0.941 RESID 37 (I): C 175.364 175.364 174.955 0.409 RESID 37 (I): CA 67.294 67.294 67.281 0.012 RESID 37 (I): CB 34.073 34.073 35.479 -1.406 RESID 37 (I): H 7.438 7.438 7.534 -0.096 RESID 38 (P): C 180.208 180.208 179.053 1.155 RESID 38 (P): CA 64.949 64.949 65.948 -0.999 RESID 38 (P): CB 29.647 29.647 31.587 -1.940 RESID 39 (M): N 116.366 116.366 116.602 -0.236 RESID 39 (M): C 177.328 177.328 178.341 -1.013 RESID 39 (M): CA 57.774 57.774 57.395 0.379 RESID 39 (M): CB 31.107 31.107 31.636 -0.529 RESID 39 (M): H 7.018 7.018 7.534 -0.516 RESID 40 (F): N 120.980 120.980 121.091 -0.111 RESID 40 (F): C 178.739 178.739 177.084 1.655 RESID 40 (F): CA 61.458 61.458 61.432 0.026 RESID 40 (F): CB 37.615 37.615 38.742 -1.127 RESID 40 (F): H 8.748 8.748 9.004 -0.256 RESID 41 (S): N 114.837 114.837 115.568 -0.731 RESID 41 (S): C 175.784 175.784 176.676 -0.892 RESID 41 (S): CA 61.979 61.979 61.149 0.830 RESID 41 (S): H 8.327 8.327 8.061 0.266 RESID 42 (A): N 122.409 122.409 124.984 -2.575 RESID 42 (A): C 180.423 180.423 179.986 0.437 RESID 42 (A): CA 54.191 54.191 54.568 -0.377 RESID 42 (A): CB 17.418 17.418 18.562 -1.144 RESID 42 (A): H 7.703 7.703 7.561 0.142 RESID 43 (L): C 176.663 176.663 178.497 -1.834 RESID 43 (L): CA 55.701 55.701 57.102 -1.401 RESID 44 (S): N 109.630 109.630 112.537 -2.907 RESID 44 (S): C 174.789 174.789 173.334 1.455 RESID 44 (S): CA 57.060 57.060 57.902 -0.842 RESID 44 (S): CB 62.801 62.801 62.618 0.183 RESID 44 (S): H 7.083 7.083 7.553 -0.470 RESID 45 (E): N 125.573 125.573 122.143 3.430 RESID 45 (E): C 178.209 178.209 177.485 0.724 RESID 45 (E): CA 57.828 57.828 57.380 0.448 RESID 45 (E): CB 28.286 28.286 29.198 -0.912 RESID 45 (E): H 7.005 7.005 7.197 -0.192 RESID 46 (G): N 115.883 115.883 110.948 4.935 RESID 46 (G): C 174.335 174.335 173.912 0.423 RESID 46 (G): CA 45.438 45.438 45.169 0.269 RESID 46 (G): H 9.218 9.218 8.600 0.618 RESID 47 (A): N 120.289 120.289 124.698 -4.409 RESID 47 (A): C 178.457 178.457 177.299 1.158 RESID 47 (A): CA 52.699 52.699 51.980 0.719 RESID 47 (A): CB 19.300 19.300 19.344 -0.044 RESID 47 (A): H 7.425 7.425 7.446 -0.021 RESID 48 (T): N 109.456 109.456 115.821 -6.365 RESID 48 (T): C 174.625 174.625 174.529 0.096 RESID 48 (T): CA 59.497 59.497 59.782 -0.285 RESID 48 (T): CB 68.913 68.913 68.782 0.131 RESID 48 (T): H 8.714 8.714 8.123 0.591 RESID 49 (P): C 176.943 176.943 178.681 -1.738 RESID 49 (P): CA 66.751 66.751 66.386 0.365 RESID 49 (P): CB 29.736 29.736 31.612 -1.876 RESID 50 (Q): N 116.430 116.430 117.180 -0.750 RESID 50 (Q): C 178.919 178.919 177.919 1.000 RESID 50 (Q): CA 59.693 59.693 58.855 0.839 RESID 50 (Q): CB 28.084 28.084 27.843 0.241 RESID 50 (Q): H 8.343 8.343 7.973 0.370 RESID 51 (D): N 120.777 120.777 120.427 0.350 RESID 51 (D): C 178.224 178.224 178.987 -0.763 RESID 51 (D): CA 57.243 57.243 57.336 -0.093 RESID 51 (D): CB 40.659 40.659 40.553 0.106 RESID 51 (D): H 7.911 7.911 7.672 0.239 RESID 52 (L): N 120.348 120.348 119.501 0.847 RESID 52 (L): C 178.982 178.982 179.089 -0.107 RESID 52 (L): CA 57.719 57.719 58.183 -0.464 RESID 52 (L): CB 39.370 39.370 41.793 -2.423 RESID 52 (L): H 8.047 8.047 8.332 -0.285 RESID 53 (N): N 118.184 118.184 116.954 1.230 RESID 53 (N): C 178.149 178.149 177.452 0.697 RESID 53 (N): CA 56.040 56.040 56.150 -0.110 RESID 53 (N): CB 36.716 36.716 38.570 -1.854 RESID 53 (N): H 8.598 8.598 8.419 0.179 RESID 54 (T): N 120.221 120.221 118.100 2.121 RESID 54 (T): C 177.093 177.093 176.888 0.205 RESID 54 (T): CA 66.747 66.747 66.925 -0.178 RESID 54 (T): CB 67.605 67.605 68.615 -1.010 RESID 54 (T): H 8.376 8.376 8.048 0.328 RESID 55 (M): N 120.351 120.351 119.615 0.736 RESID 55 (M): C 179.471 179.471 178.791 0.680 RESID 55 (M): CA 59.922 59.922 57.359 2.563 RESID 55 (M): CB 32.091 32.091 31.584 0.507 RESID 55 (M): H 7.899 7.899 7.936 -0.037 RESID 56 (L): N 121.056 121.056 119.576 1.480 RESID 56 (L): C 178.977 178.977 179.569 -0.592 RESID 56 (L): CA 57.792 57.792 57.441 0.351 RESID 56 (L): CB 40.223 40.223 41.371 -1.148 RESID 56 (L): H 8.531 8.531 8.014 0.517 RESID 57 (N): N 116.462 116.462 118.025 -1.563 RESID 57 (N): C 177.102 177.102 177.633 -0.531 RESID 57 (N): CA 54.773 54.773 56.229 -1.456 RESID 57 (N): CB 37.592 37.592 38.641 -1.049 RESID 57 (N): H 8.376 8.376 8.627 -0.251 RESID 58 (T): N 111.759 111.759 116.295 -4.536 RESID 58 (T): C 174.958 174.958 175.616 -0.658 RESID 58 (T): CA 63.640 63.640 65.830 -2.190 RESID 58 (T): CB 69.069 69.069 69.264 -0.195 RESID 58 (T): H 7.485 7.485 7.877 -0.392 RESID 59 (V): N 120.111 120.111 115.875 4.236 RESID 59 (V): C 175.994 175.994 176.652 -0.658 RESID 59 (V): CA 62.564 62.564 60.001 2.563 RESID 59 (V): CB 30.523 30.523 30.848 -0.325 RESID 59 (V): H 7.304 7.304 7.482 -0.178 RESID 60 (G): N 113.268 113.268 111.084 2.184 RESID 60 (G): C 174.472 174.472 175.254 -0.782 RESID 60 (G): CA 44.892 44.892 47.186 -2.294 RESID 60 (G): H 8.192 8.192 7.478 0.714 RESID 61 (G): N 108.982 108.982 108.498 0.484 RESID 61 (G): C 173.931 173.931 175.368 -1.437 RESID 61 (G): CA 44.891 44.891 45.975 -1.085 RESID 61 (G): H 8.208 8.208 8.376 -0.168 RESID 62 (H): N 119.366 119.366 122.150 -2.784 RESID 62 (H): CA 55.375 55.375 55.928 -0.553 RESID 62 (H): CB 28.338 28.338 27.682 0.656 RESID 62 (H): H 8.250 8.250 7.758 0.492 RESID 63 (Q): N 120.109 120.109 124.975 -4.866 RESID 63 (Q): C 178.616 178.616 177.536 1.080 RESID 63 (Q): CA 60.120 60.120 59.678 0.442 RESID 63 (Q): CB 27.520 27.520 28.942 -1.422 RESID 63 (Q): H 8.314 8.314 7.950 0.364 RESID 64 (A): N 122.074 122.074 121.793 0.281 RESID 64 (A): C 180.645 180.645 179.198 1.447 RESID 64 (A): CA 54.781 54.781 54.898 -0.117 RESID 64 (A): CB 16.830 16.830 18.012 -1.182 RESID 64 (A): H 8.641 8.641 8.451 0.190 RESID 65 (A): N 122.037 122.037 121.706 0.331 RESID 65 (A): C 179.165 179.165 179.205 -0.040 RESID 65 (A): CA 54.300 54.300 54.981 -0.681 RESID 65 (A): CB 17.403 17.403 18.531 -1.128 RESID 65 (A): H 7.947 7.947 8.234 -0.287 RESID 66 (M): N 115.905 115.905 119.063 -3.158 RESID 66 (M): C 179.427 179.427 178.129 1.298 RESID 66 (M): CA 56.210 56.210 58.080 -1.870 RESID 66 (M): CB 29.680 29.680 31.868 -2.188 RESID 66 (M): H 8.328 8.328 8.466 -0.138 RESID 67 (Q): N 120.620 120.620 119.427 1.193 RESID 67 (Q): C 178.381 178.381 178.410 -0.029 RESID 67 (Q): CA 58.494 58.494 59.192 -0.698 RESID 67 (Q): CB 26.902 26.902 28.645 -1.743 RESID 67 (Q): H 8.177 8.177 8.165 0.012 RESID 68 (M): N 119.708 119.708 118.447 1.261 RESID 68 (M): C 179.669 179.669 178.957 0.712 RESID 68 (M): CA 58.422 58.422 57.590 0.832 RESID 68 (M): CB 31.717 31.717 31.761 -0.044 RESID 68 (M): H 7.565 7.565 7.726 -0.161 RESID 69 (L): N 123.233 123.233 121.473 1.760 RESID 69 (L): C 178.454 178.454 178.298 0.156 RESID 69 (L): CA 58.509 58.509 58.694 -0.185 RESID 69 (L): CB 40.712 40.712 41.642 -0.930 RESID 69 (L): H 8.292 8.292 8.455 -0.163 RESID 70 (K): N 119.545 119.545 119.848 -0.303 RESID 70 (K): C 178.891 178.891 178.593 0.298 RESID 70 (K): CA 59.369 59.369 60.434 -1.065 RESID 70 (K): CB 30.800 30.800 32.306 -1.506 RESID 70 (K): H 8.309 8.309 8.341 -0.032 RESID 71 (E): N 119.052 119.052 118.227 0.825 RESID 71 (E): C 179.463 179.463 179.226 0.237 RESID 71 (E): CA 59.085 59.085 58.977 0.108 RESID 71 (E): CB 28.395 28.395 29.050 -0.655 RESID 71 (E): H 8.167 8.167 7.947 0.220 RESID 72 (T): N 117.959 117.959 116.958 1.001 RESID 72 (T): C 175.916 175.916 176.522 -0.606 RESID 72 (T): CA 66.929 66.929 67.257 -0.328 RESID 72 (T): CB 68.245 68.245 68.651 -0.406 RESID 72 (T): H 7.798 7.798 7.679 0.119 RESID 73 (I): N 122.304 122.304 121.863 0.441 RESID 73 (I): C 176.862 176.862 177.701 -0.839 RESID 73 (I): CA 65.578 65.578 66.120 -0.541 RESID 73 (I): CB 37.005 37.005 37.807 -0.802 RESID 73 (I): H 8.264 8.264 8.598 -0.334 RESID 74 (N): N 116.969 116.969 118.019 -1.050 RESID 74 (N): C 178.642 178.642 177.266 1.376 RESID 74 (N): CA 55.608 55.608 56.936 -1.328 RESID 74 (N): CB 36.993 36.993 38.267 -1.274 RESID 74 (N): H 8.168 8.168 8.617 -0.449 RESID 75 (E): N 122.119 122.119 120.533 1.586 RESID 75 (E): C 179.549 179.549 178.452 1.097 RESID 75 (E): CA 58.922 58.922 59.231 -0.309 RESID 75 (E): CB 28.408 28.408 29.436 -1.028 RESID 75 (E): H 7.917 7.917 7.886 0.031 RESID 76 (E): N 120.864 120.864 118.740 2.124 RESID 76 (E): C 179.419 179.419 178.465 0.954 RESID 76 (E): CA 57.666 57.666 58.348 -0.682 RESID 76 (E): CB 26.090 26.090 28.417 -2.327 RESID 76 (E): H 8.093 8.093 8.109 -0.016 RESID 77 (A): N 124.313 124.313 121.304 3.009 RESID 77 (A): C 178.886 178.886 179.587 -0.701 RESID 77 (A): CA 54.409 54.409 54.884 -0.475 RESID 77 (A): CB 16.646 16.646 17.994 -1.347 RESID 77 (A): H 8.252 8.252 7.950 0.302 RESID 78 (A): N 119.677 119.677 120.512 -0.835 RESID 78 (A): C 181.363 181.363 180.014 1.349 RESID 78 (A): CA 54.216 54.216 55.017 -0.801 RESID 78 (A): CB 16.780 16.780 18.181 -1.401 RESID 78 (A): H 7.448 7.448 7.692 -0.244 RESID 79 (E): N 121.439 121.439 118.661 2.778 RESID 79 (E): C 178.435 178.435 178.528 -0.093 RESID 79 (E): CA 58.108 58.108 58.792 -0.684 RESID 79 (E): CB 28.086 28.086 29.360 -1.274 RESID 79 (E): H 7.703 7.703 7.695 0.008 RESID 80 (W): N 121.542 121.542 122.922 -1.380 RESID 80 (W): C 179.638 179.638 177.873 1.765 RESID 80 (W): CA 61.332 61.332 60.710 0.622 RESID 80 (W): CB 28.839 28.839 29.647 -0.808 RESID 80 (W): H 8.403 8.403 8.853 -0.450 RESID 81 (D): N 120.032 120.032 119.683 0.349 RESID 81 (D): C 178.560 178.560 178.215 0.345 RESID 81 (D): CA 57.136 57.136 56.946 0.190 RESID 81 (D): CB 38.998 38.998 40.427 -1.429 RESID 81 (D): H 8.160 8.160 8.126 0.034 RESID 82 (R): N 121.010 121.010 118.977 2.033 RESID 82 (R): C 178.218 178.218 178.433 -0.215 RESID 82 (R): CA 58.773 58.773 58.483 0.289 RESID 82 (R): CB 29.634 29.634 30.292 -0.658 RESID 82 (R): H 7.773 7.773 7.331 0.442 RESID 83 (L): N 117.073 117.073 117.531 -0.458 RESID 83 (L): C 176.303 176.303 177.403 -1.100 RESID 83 (L): CA 54.728 54.728 56.170 -1.442 RESID 83 (L): CB 41.595 41.595 42.731 -1.137 RESID 83 (L): H 7.524 7.524 7.785 -0.261 RESID 84 (H): N 117.332 117.332 115.625 1.707 RESID 84 (H): CA 52.667 52.667 52.740 -0.073 RESID 84 (H): CB 26.492 26.492 29.213 -2.721 RESID 84 (H): H 7.605 7.605 7.759 -0.154 RESID 85 (P): C 177.121 177.121 177.156 -0.035 RESID 85 (P): CA 62.693 62.693 62.565 0.128 RESID 85 (P): CB 30.970 30.970 32.408 -1.438 RESID 86 (V): N 121.026 121.026 120.809 0.217 RESID 86 (V): C 176.285 176.285 175.396 0.889 RESID 86 (V): CA 61.702 61.702 62.632 -0.930 RESID 86 (V): CB 31.980 31.980 32.043 -0.063 RESID 86 (V): H 8.128 8.128 8.408 -0.280 RESID 87 (H): N 125.331 125.331 126.384 -1.053 RESID 87 (H): CA 55.413 55.413 55.812 -0.399 RESID 87 (H): CB 29.192 29.192 31.401 -2.209 RESID 87 (H): H 8.764 8.764 8.691 0.073 RESID 88 (A): N 127.669 127.669 129.276 -1.607 RESID 88 (A): C 177.486 177.486 178.015 -0.529 RESID 88 (A): CA 51.838 51.838 52.286 -0.448 RESID 88 (A): CB 18.382 18.382 18.812 -0.430 RESID 88 (A): H 8.390 8.390 8.407 -0.017 RESID 89 (G): N 109.329 109.329 108.027 1.302 RESID 89 (G): C 171.236 171.236 172.864 -1.628 RESID 89 (G): CA 43.948 43.948 44.108 -0.161 RESID 89 (G): H 7.941 7.941 7.227 0.714 RESID 90 (P): C 176.958 176.958 176.273 0.685 RESID 90 (P): CA 62.511 62.511 62.623 -0.112 RESID 90 (P): CB 31.228 31.228 32.487 -1.259 RESID 91 (I): N 122.182 122.182 118.077 4.105 RESID 91 (I): C 175.783 175.783 175.471 0.312 RESID 91 (I): CA 59.715 59.715 59.522 0.193 RESID 91 (I): CB 37.690 37.690 37.714 -0.024 RESID 91 (I): H 8.241 8.241 8.063 0.178 RESID 92 (A): N 130.752 130.752 129.229 1.523 RESID 92 (A): C 175.049 175.049 177.195 -2.146 RESID 92 (A): CA 50.053 50.053 50.832 -0.779 RESID 92 (A): CB 17.025 17.025 18.388 -1.363 RESID 92 (A): H 8.263 8.263 8.410 -0.147 RESID 93 (P): C 178.175 178.175 177.224 0.951 RESID 93 (P): CA 63.531 63.531 64.599 -1.068 RESID 93 (P): CB 30.598 30.598 31.834 -1.236 RESID 94 (G): N 112.274 112.274 104.209 8.065 RESID 94 (G): C 174.269 174.269 173.582 0.687 RESID 94 (G): CA 44.950 44.950 44.857 0.093 RESID 94 (G): H 8.613 8.613 8.225 0.388 RESID 95 (Q): N 120.049 120.049 118.974 1.075 RESID 95 (Q): C 175.195 175.195 174.828 0.367 RESID 95 (Q): CA 54.181 54.181 54.754 -0.573 RESID 95 (Q): CB 28.964 28.964 31.543 -2.579 RESID 95 (Q): H 7.788 7.788 7.879 -0.091 RESID 96 (M): N 121.542 121.542 119.444 2.098 RESID 96 (M): C 176.075 176.075 175.963 0.112 RESID 96 (M): CA 54.302 54.302 54.033 0.269 RESID 96 (M): CB 33.487 33.487 34.462 -0.975 RESID 96 (M): H 8.414 8.414 8.398 0.016 RESID 97 (R): N 123.895 123.895 125.274 -1.379 RESID 97 (R): C 174.886 174.886 176.207 -1.321 RESID 97 (R): CA 54.851 54.851 56.355 -1.504 RESID 97 (R): CB 29.102 29.102 31.602 -2.500 RESID 97 (R): H 8.668 8.668 8.602 0.066 RESID 98 (E): N 123.454 123.454 125.515 -2.061 RESID 98 (E): C 174.698 174.698 175.005 -0.307 RESID 98 (E): CA 53.934 53.934 54.007 -0.073 RESID 98 (E): CB 28.870 28.870 29.475 -0.605 RESID 98 (E): H 8.640 8.640 8.842 -0.202 RESID 99 (P): C 177.310 177.310 177.055 0.255 RESID 99 (P): CA 62.255 62.255 62.003 0.252 RESID 100 (R): N 122.249 122.249 120.754 1.495 RESID 100 (R): C 178.541 178.541 178.622 -0.081 RESID 100 (R): CA 52.791 52.791 54.639 -1.848 RESID 100 (R): CB 29.651 29.651 31.296 -1.645 RESID 100 (R): H 9.705 9.705 8.507 1.198 RESID 101 (G): N 117.171 117.171 108.599 8.572 RESID 101 (G): C 176.082 176.082 176.137 -0.055 RESID 101 (G): CA 47.978 47.978 47.506 0.472 RESID 101 (G): H 11.576 11.576 9.259 2.317 RESID 102 (S): N 115.107 115.107 116.479 -1.372 RESID 102 (S): C 176.928 176.928 175.859 1.069 RESID 102 (S): CA 60.505 60.505 61.051 -0.546 RESID 102 (S): CB 61.273 61.273 62.620 -1.347 RESID 102 (S): H 9.200 9.200 8.470 0.730 RESID 103 (D): N 123.327 123.327 123.186 0.141 RESID 103 (D): C 179.792 179.792 178.096 1.696 RESID 103 (D): CA 56.436 56.436 56.963 -0.527 RESID 103 (D): CB 40.660 40.660 40.464 0.196 RESID 103 (D): H 7.313 7.313 7.423 -0.110 RESID 104 (I): N 126.089 126.089 119.444 6.645 RESID 104 (I): C 172.708 172.708 176.377 -3.669 RESID 104 (I): CA 65.268 65.268 64.137 1.131 RESID 104 (I): CB 35.733 35.733 37.398 -1.665 RESID 104 (I): H 7.376 7.376 7.479 -0.103 RESID 105 (A): N 112.574 112.574 118.375 -5.801 RESID 105 (A): C 177.245 177.245 177.033 0.212 RESID 105 (A): CA 50.158 50.158 51.613 -1.455 RESID 105 (A): CB 17.583 17.583 19.261 -1.678 RESID 105 (A): H 6.905 6.905 7.595 -0.690 RESID 106 (G): N 102.545 102.545 105.673 -3.128 RESID 106 (G): C 173.806 173.806 175.486 -1.680 RESID 106 (G): CA 44.935 44.935 46.110 -1.175 RESID 106 (G): H 6.901 6.901 7.390 -0.489 RESID 107 (T): N 113.545 113.545 115.528 -1.983 RESID 107 (T): C 176.994 176.994 175.707 1.287 RESID 107 (T): CA 63.491 63.491 65.257 -1.766 RESID 107 (T): CB 68.163 68.163 68.912 -0.749 RESID 107 (T): H 8.167 8.167 7.895 0.272 RESID 108 (T): N 106.587 106.587 112.116 -5.529 RESID 108 (T): C 173.286 173.286 173.921 -0.635 RESID 108 (T): CA 60.644 60.644 61.017 -0.373 RESID 108 (T): CB 68.841 68.841 69.669 -0.828 RESID 108 (T): H 7.078 7.078 7.612 -0.534 RESID 109 (S): N 112.545 112.545 116.953 -4.408 RESID 109 (S): C 174.072 174.072 173.690 0.382 RESID 109 (S): CA 53.759 53.759 56.683 -2.924 RESID 109 (S): CB 65.925 65.925 66.473 -0.548 RESID 109 (S): H 7.063 7.063 7.622 -0.559 RESID 110 (T): N 113.000 113.000 112.175 0.825 RESID 110 (T): C 175.876 175.876 175.896 -0.020 RESID 110 (T): CA 59.109 59.109 60.260 -1.151 RESID 110 (T): CB 70.769 70.769 70.660 0.109 RESID 110 (T): H 8.787 8.787 8.632 0.155 RESID 111 (L): N 122.955 122.955 123.002 -0.047 RESID 111 (L): C 178.190 178.190 179.117 -0.927 RESID 111 (L): CA 57.509 57.509 58.208 -0.699 RESID 111 (L): CB 39.984 39.984 41.002 -1.018 RESID 111 (L): H 8.744 8.744 8.641 0.103 RESID 112 (Q): N 116.038 116.038 117.590 -1.552 RESID 112 (Q): C 179.694 179.694 178.464 1.230 RESID 112 (Q): CA 59.104 59.104 59.496 -0.392 RESID 112 (Q): CB 26.831 26.831 28.150 -1.319 RESID 112 (Q): H 8.087 8.087 8.773 -0.686 RESID 113 (E): N 121.141 121.141 119.834 1.307 RESID 113 (E): C 177.739 177.739 179.059 -1.320 RESID 113 (E): CA 58.363 58.363 59.149 -0.786 RESID 113 (E): CB 28.268 28.268 29.124 -0.856 RESID 113 (E): H 7.597 7.597 7.653 -0.056 RESID 114 (Q): N 118.191 118.191 119.427 -1.236 RESID 114 (Q): C 178.242 178.242 178.645 -0.403 RESID 114 (Q): CA 59.584 59.584 59.486 0.098 RESID 114 (Q): CB 26.944 26.944 28.958 -2.014 RESID 114 (Q): H 7.939 7.939 8.169 -0.230 RESID 115 (I): N 118.450 118.450 120.068 -1.618 RESID 115 (I): C 179.560 179.560 178.156 1.404 RESID 115 (I): CA 65.128 65.128 64.968 0.160 RESID 115 (I): CB 37.374 37.374 37.749 -0.375 RESID 115 (I): H 8.568 8.568 8.646 -0.078 RESID 116 (G): N 111.333 111.333 108.062 3.271 RESID 116 (G): C 176.068 176.068 175.833 0.235 RESID 116 (G): CA 46.753 46.753 46.768 -0.015 RESID 116 (G): H 8.096 8.096 8.099 -0.003 RESID 117 (W): N 121.898 121.898 121.539 0.359 RESID 117 (W): C 178.922 178.922 178.419 0.503 RESID 117 (W): CA 61.621 61.621 59.004 2.617 RESID 117 (W): CB 26.857 26.857 29.427 -2.570 RESID 117 (W): H 8.209 8.209 7.848 0.361 RESID 118 (M): N 116.542 116.542 117.921 -1.379 RESID 118 (M): C 177.388 177.388 177.397 -0.009 RESID 118 (M): CA 59.236 59.236 58.309 0.927 RESID 118 (M): CB 33.926 33.926 32.301 1.625 RESID 118 (M): H 8.444 8.444 8.374 0.070 RESID 119 (T): N 105.059 105.059 107.380 -2.321 RESID 119 (T): C 173.698 173.698 174.504 -0.806 RESID 119 (T): CA 60.733 60.733 61.532 -0.799 RESID 119 (T): CB 69.513 69.513 69.388 0.125 RESID 119 (T): H 7.846 7.846 7.828 0.018 RESID 120 (H): N 123.771 123.771 122.979 0.792 RESID 120 (H): CA 56.833 56.833 56.635 0.199 RESID 120 (H): CB 28.064 28.064 31.453 -3.389 RESID 120 (H): H 7.164 7.164 7.692 -0.528 RESID 121 (N): N 119.903 119.903 120.168 -0.265 RESID 121 (N): C 172.676 172.676 173.387 -0.711 RESID 121 (N): CA 48.856 48.856 50.320 -1.464 RESID 121 (N): CB 39.097 39.097 38.253 0.844 RESID 121 (N): H 7.343 7.343 7.321 0.022 RESID 123 (P): C 177.534 177.534 176.296 1.238 RESID 123 (P): CA 63.741 63.741 63.374 0.367 RESID 123 (P): CB 31.775 31.775 32.208 -0.433 RESID 124 (I): N 122.849 122.849 122.233 0.616 RESID 124 (I): C 176.283 176.283 174.726 1.557 RESID 124 (I): CA 58.730 58.730 58.194 0.536 RESID 124 (I): CB 37.233 37.233 38.371 -1.138 RESID 124 (I): H 8.169 8.169 8.567 -0.398 RESID 125 (P): C 176.868 176.868 176.996 -0.128 RESID 125 (P): CA 62.385 62.385 62.033 0.352 RESID 125 (P): CB 27.782 27.782 29.996 -2.214 RESID 126 (V): N 116.294 116.294 118.864 -2.570 RESID 126 (V): C 176.590 176.590 177.234 -0.644 RESID 126 (V): CA 65.363 65.363 65.767 -0.404 RESID 126 (V): CB 29.835 29.835 30.750 -0.915 RESID 126 (V): H 8.970 8.970 8.030 0.940 RESID 127 (G): N 106.447 106.447 108.242 -1.795 RESID 127 (G): C 174.703 174.703 175.638 -0.935 RESID 127 (G): CA 46.749 46.749 47.230 -0.480 RESID 127 (G): H 7.652 7.652 8.348 -0.696 RESID 128 (E): N 121.623 121.623 121.851 -0.228 RESID 128 (E): C 179.564 179.564 178.636 0.928 RESID 128 (E): CA 57.803 57.803 59.100 -1.297 RESID 128 (E): CB 28.431 28.431 29.501 -1.070 RESID 128 (E): H 7.487 7.487 7.524 -0.037 RESID 129 (I): N 121.512 121.512 119.690 1.822 RESID 129 (I): C 176.160 176.160 177.570 -1.410 RESID 129 (I): CA 64.812 64.812 63.616 1.196 RESID 129 (I): CB 37.048 37.048 36.413 0.635 RESID 129 (I): H 7.989 7.989 7.978 0.011 RESID 130 (Y): N 117.173 117.173 120.118 -2.945 RESID 130 (Y): C 178.253 178.253 177.333 0.920 RESID 130 (Y): CA 55.781 55.781 60.280 -4.499 RESID 130 (Y): CB 35.821 35.821 37.781 -1.960 RESID 130 (Y): H 7.165 7.165 7.706 -0.541 RESID 131 (K): N 116.783 116.783 119.497 -2.714 RESID 131 (K): C 177.704 177.704 178.624 -0.920 RESID 131 (K): CA 59.987 59.987 59.838 0.149 RESID 131 (K): CB 31.065 31.065 32.239 -1.174 RESID 131 (K): H 7.893 7.893 7.792 0.101 RESID 132 (R): N 118.109 118.109 119.954 -1.845 RESID 132 (R): C 179.163 179.163 178.776 0.387 RESID 132 (R): CA 59.443 59.443 59.126 0.317 RESID 132 (R): CB 28.311 28.311 29.556 -1.245 RESID 132 (R): H 7.444 7.444 7.798 -0.354 RESID 133 (W): N 122.208 122.208 118.612 3.596 RESID 133 (W): C 178.412 178.412 178.898 -0.486 RESID 133 (W): CA 57.982 57.982 58.939 -0.957 RESID 133 (W): CB 28.473 28.473 28.497 -0.024 RESID 133 (W): H 7.848 7.848 7.519 0.329 RESID 134 (I): N 119.377 119.377 120.037 -0.660 RESID 134 (I): C 178.229 178.229 178.305 -0.076 RESID 134 (I): CA 64.967 64.967 65.823 -0.856 RESID 134 (I): CB 36.899 36.899 37.512 -0.613 RESID 134 (I): H 8.366 8.366 7.925 0.441 RESID 135 (I): N 121.583 121.583 120.049 1.534 RESID 135 (I): C 178.458 178.458 178.102 0.356 RESID 135 (I): CA 65.759 65.759 65.401 0.358 RESID 135 (I): CB 36.560 36.560 37.709 -1.149 RESID 135 (I): H 8.721 8.721 8.152 0.569 RESID 136 (L): N 122.910 122.910 120.921 1.989 RESID 136 (L): C 180.667 180.667 178.850 1.817 RESID 136 (L): CA 58.390 58.390 58.058 0.332 RESID 136 (L): CB 40.278 40.278 41.391 -1.113 RESID 136 (L): H 8.195 8.195 8.233 -0.038 RESID 137 (G): N 108.295 108.295 106.790 1.505 RESID 137 (G): C 175.559 175.559 176.150 -0.591 RESID 137 (G): CA 47.061 47.061 47.173 -0.112 RESID 137 (G): H 8.105 8.105 8.010 0.095 RESID 138 (L): N 123.082 123.082 122.336 0.746 RESID 138 (L): C 178.850 178.850 178.598 0.252 RESID 138 (L): CA 57.568 57.568 57.822 -0.254 RESID 138 (L): CB 40.986 40.986 41.512 -0.526 RESID 138 (L): H 9.333 9.333 8.282 1.051 RESID 139 (N): N 117.938 117.938 117.587 0.351 RESID 139 (N): C 177.742 177.742 177.382 0.360 RESID 139 (N): CA 56.583 56.583 56.796 -0.213 RESID 139 (N): CB 38.574 38.574 38.536 0.038 RESID 139 (N): H 8.607 8.607 8.362 0.245 RESID 140 (K): N 119.634 119.634 120.608 -0.974 RESID 140 (K): C 178.941 178.941 179.104 -0.163 RESID 140 (K): CA 59.532 59.532 59.334 0.198 RESID 140 (K): CB 31.590 31.590 32.382 -0.792 RESID 140 (K): H 7.489 7.489 7.558 -0.069 RESID 141 (I): N 120.495 120.495 119.545 0.950 RESID 141 (I): C 178.242 178.242 177.807 0.435 RESID 141 (I): CA 64.715 64.715 65.277 -0.562 RESID 141 (I): CB 37.361 37.361 38.134 -0.773 RESID 141 (I): H 7.820 7.820 7.854 -0.034 RESID 142 (V): N 118.963 118.963 118.953 0.010 RESID 142 (V): C 178.837 178.837 177.797 1.040 RESID 142 (V): CA 65.102 65.102 65.751 -0.649 RESID 142 (V): CB 30.802 30.802 31.726 -0.924 RESID 142 (V): H 8.420 8.420 8.137 0.283 RESID 143 (R): N 118.110 118.110 119.074 -0.964 RESID 143 (R): C 177.905 177.905 178.050 -0.145 RESID 143 (R): CA 58.020 58.020 58.737 -0.717 RESID 143 (R): CB 29.103 29.103 30.576 -1.473 RESID 143 (R): H 7.513 7.513 8.037 -0.524 RESID 144 (M): N 118.063 118.063 115.724 2.339 RESID 144 (M): CA 57.002 57.002 56.859 0.143 RESID 144 (M): CB 31.937 31.937 33.317 -1.380 RESID 144 (M): H 7.708 7.708 7.619 0.089 RESID 150 (I): C 175.950 175.950 177.644 -1.694 RESID 150 (I): CA 54.937 54.937 61.656 -6.719 RESID 151 (L): N 121.739 121.739 120.443 1.296 RESID 151 (L): C 179.081 179.081 177.274 1.807 RESID 151 (L): CA 57.887 57.887 57.393 0.494 RESID 151 (L): CB 40.276 40.276 41.729 -1.453 RESID 151 (L): H 8.088 8.088 8.098 -0.010 RESID 152 (D): N 116.919 116.919 117.132 -0.213 RESID 152 (D): CA 54.733 54.733 53.517 1.216 RESID 152 (D): CB 37.577 37.577 40.876 -3.299 RESID 152 (D): H 8.280 8.280 8.177 0.103 RESID 154 (R): C 175.767 175.767 174.930 0.837 RESID 154 (R): CA 53.765 53.765 54.281 -0.516 RESID 154 (R): CB 31.828 31.828 33.845 -2.017 RESID 155 (Q): N 127.597 127.597 126.810 0.787 RESID 155 (Q): C 177.138 177.138 176.083 1.055 RESID 155 (Q): CA 55.402 55.402 56.357 -0.955 RESID 155 (Q): CB 26.369 26.369 29.205 -2.836 RESID 155 (Q): H 7.702 7.702 7.732 -0.030 RESID 156 (G): N 116.971 116.971 113.517 3.454 RESID 156 (G): C 173.487 173.487 174.879 -1.392 RESID 156 (G): CA 44.620 44.620 43.335 1.285 RESID 156 (G): H 9.766 9.766 8.826 0.940 RESID 157 (P): C 177.024 177.024 177.188 -0.164 RESID 157 (P): CA 65.236 65.236 64.665 0.571 RESID 158 (K): N 115.398 115.398 115.625 -0.227 RESID 158 (K): C 175.647 175.647 175.820 -0.173 RESID 158 (K): CA 53.552 53.552 55.101 -1.549 RESID 158 (K): CB 31.288 31.288 32.691 -1.403 RESID 158 (K): H 8.449 8.449 8.019 0.430 RESID 159 (E): N 126.015 126.015 123.015 3.000 RESID 159 (E): C 174.613 174.613 174.896 -0.283 RESID 159 (E): CA 53.094 53.094 53.569 -0.475 RESID 159 (E): CB 30.960 30.960 30.331 0.629 RESID 159 (E): H 6.965 6.965 7.582 -0.617 RESID 160 (P): C 177.549 177.549 176.955 0.594 RESID 160 (P): CA 62.981 62.981 63.214 -0.233 RESID 160 (P): CB 31.569 31.569 32.128 -0.559 RESID 161 (F): N 128.330 128.330 124.954 3.376 RESID 161 (F): C 176.802 176.802 176.927 -0.125 RESID 161 (F): CA 62.509 62.509 62.367 0.141 RESID 161 (F): CB 38.425 38.425 39.755 -1.329 RESID 161 (F): H 9.365 9.365 9.160 0.205 RESID 162 (R): N 115.935 115.935 117.773 -1.838 RESID 162 (R): C 177.306 177.306 177.718 -0.412 RESID 162 (R): CA 59.309 59.309 59.210 0.099 RESID 162 (R): CB 28.973 28.973 29.013 -0.040 RESID 162 (R): H 8.955 8.955 8.496 0.459 RESID 163 (D): N 119.341 119.341 120.850 -1.509 RESID 163 (D): C 178.200 178.200 178.041 0.159 RESID 163 (D): CA 56.673 56.673 56.888 -0.215 RESID 163 (D): CB 39.404 39.404 40.449 -1.045 RESID 163 (D): H 6.915 6.915 7.774 -0.859 RESID 164 (Y): N 124.517 124.517 122.506 2.011 RESID 164 (Y): C 176.010 176.010 177.362 -1.352 RESID 164 (Y): CA 59.022 59.022 60.921 -1.899 RESID 164 (Y): CB 37.334 37.334 38.193 -0.859 RESID 164 (Y): H 7.449 7.449 7.615 -0.166 RESID 165 (V): N 120.308 120.308 118.919 1.389 RESID 165 (V): C 177.809 177.809 177.699 0.110 RESID 165 (V): CA 66.119 66.119 66.766 -0.647 RESID 165 (V): CB 30.516 30.516 31.059 -0.543 RESID 165 (V): H 8.233 8.233 7.948 0.285 RESID 166 (D): N 118.556 118.556 119.121 -0.565 RESID 166 (D): C 178.967 178.967 178.336 0.631 RESID 166 (D): CA 57.397 57.397 57.386 0.011 RESID 166 (D): CB 40.402 40.402 40.604 -0.202 RESID 166 (D): H 7.477 7.477 7.718 -0.241 RESID 167 (R): N 119.305 119.305 119.628 -0.323 RESID 167 (R): C 179.130 179.130 178.515 0.615 RESID 167 (R): CA 59.632 59.632 59.372 0.260 RESID 167 (R): CB 29.301 29.301 30.152 -0.851 RESID 167 (R): H 7.763 7.763 7.771 -0.008 RESID 168 (F): N 124.615 124.615 120.918 3.697 RESID 168 (F): CA 61.879 61.879 61.755 0.124 RESID 168 (F): H 8.964 8.964 8.560 0.404 RESID 193 (N): C 175.073 175.073 173.880 1.193 RESID 193 (N): CA 52.412 52.412 52.295 0.117 RESID 193 (N): CB 37.527 37.527 39.359 -1.832 RESID 194 (A): N 124.930 124.930 122.666 2.264 RESID 194 (A): C 175.707 175.707 176.231 -0.524 RESID 194 (A): CA 51.299 51.299 51.850 -0.551 RESID 194 (A): CB 17.885 17.885 19.755 -1.870 RESID 194 (A): H 7.170 7.170 7.556 -0.386 RESID 195 (N): N 119.594 119.594 118.845 0.749 RESID 195 (N): C 172.979 172.979 175.156 -2.177 RESID 195 (N): CA 50.967 50.967 52.354 -1.387 RESID 195 (N): CB 34.808 34.808 37.613 -2.805 RESID 195 (N): H 8.983 8.983 8.349 0.634 RESID 196 (P): C 178.957 178.957 178.169 0.788 RESID 196 (P): CA 66.313 66.313 66.032 0.281 RESID 196 (P): CB 31.188 31.188 31.793 -0.605 RESID 197 (D): N 115.874 115.874 116.365 -0.491 RESID 197 (D): C 179.114 179.114 178.293 0.821 RESID 197 (D): CA 56.882 56.882 56.205 0.677 RESID 197 (D): CB 40.320 40.320 40.623 -0.303 RESID 197 (D): H 7.625 7.625 9.443 -1.817 RESID 198 (C): N 116.924 116.924 120.040 -3.116 RESID 198 (C): C 176.465 176.465 175.899 0.566 RESID 198 (C): CA 63.169 63.169 60.617 2.552 RESID 198 (C): CB 27.167 27.167 27.760 -0.593 RESID 198 (C): H 8.464 8.464 7.789 0.675 RESID 199 (K): N 122.133 122.133 120.718 1.415 RESID 199 (K): C 178.115 178.115 178.466 -0.351 RESID 199 (K): CA 60.964 60.964 60.087 0.877 RESID 199 (K): CB 31.361 31.361 32.318 -0.957 RESID 199 (K): H 9.412 9.412 8.517 0.895 RESID 200 (T): N 113.262 113.262 112.534 0.728 RESID 200 (T): C 176.415 176.415 176.580 -0.165 RESID 200 (T): CA 66.219 66.219 65.754 0.465 RESID 200 (T): CB 68.297 68.297 68.400 -0.103 RESID 200 (T): H 7.494 7.494 7.692 -0.198 RESID 201 (I): N 122.732 122.732 121.754 0.978 RESID 201 (I): C 178.415 178.415 178.296 0.119 RESID 201 (I): CA 63.967 63.967 63.963 0.004 RESID 201 (I): CB 37.242 37.242 37.822 -0.580 RESID 201 (I): H 6.728 6.728 7.051 -0.323 RESID 202 (L): N 119.251 119.251 120.369 -1.118 RESID 202 (L): C 180.658 180.658 178.939 1.719 RESID 202 (L): CA 57.064 57.064 57.697 -0.633 RESID 202 (L): CB 40.987 40.987 41.422 -0.435 RESID 202 (L): H 8.385 8.385 8.464 -0.079 RESID 203 (K): N 119.240 119.240 118.581 0.659 RESID 203 (K): C 178.347 178.347 177.092 1.255 RESID 203 (K): CA 58.297 58.297 57.951 0.346 RESID 203 (K): CB 30.704 30.704 32.536 -1.832 RESID 203 (K): H 8.395 8.395 8.462 -0.067 RESID 204 (A): N 120.584 120.584 121.086 -0.502 RESID 204 (A): C 178.811 178.811 177.587 1.224 RESID 204 (A): CA 52.939 52.939 51.772 1.167 RESID 204 (A): CB 17.462 17.462 19.312 -1.851 RESID 204 (A): H 7.115 7.115 7.419 -0.304 RESID 205 (L): N 118.684 118.684 120.434 -1.750 RESID 205 (L): C 178.468 178.468 177.431 1.037 RESID 205 (L): CA 55.890 55.890 54.340 1.550 RESID 205 (L): CB 41.404 41.404 42.400 -0.996 RESID 205 (L): H 7.352 7.352 7.236 0.116 RESID 206 (G): N 104.984 104.984 107.452 -2.468 RESID 206 (G): C 171.732 171.732 174.926 -3.194 RESID 206 (G): CA 43.912 43.912 44.327 -0.415 RESID 206 (G): H 7.381 7.381 8.429 -1.048 RESID 207 (P): C 178.227 178.227 177.601 0.626 RESID 207 (P): CA 63.017 63.017 63.912 -0.895 RESID 207 (P): CB 30.945 30.945 32.103 -1.159 RESID 208 (G): N 110.320 110.320 107.044 3.276 RESID 208 (G): C 174.622 174.622 173.604 1.018 RESID 208 (G): CA 44.911 44.911 44.471 0.440 RESID 208 (G): H 8.686 8.686 8.291 0.395 RESID 209 (A): N 123.707 123.707 125.469 -1.762 RESID 209 (A): C 177.737 177.737 177.267 0.470 RESID 209 (A): CA 52.003 52.003 52.705 -0.702 RESID 209 (A): CB 18.744 18.744 19.240 -0.496 RESID 209 (A): H 7.150 7.150 7.780 -0.630 RESID 210 (T): N 113.619 113.619 114.557 -0.938 RESID 210 (T): C 175.876 175.876 176.228 -0.352 RESID 210 (T): CA 60.024 60.024 60.672 -0.648 RESID 210 (T): CB 70.901 70.901 70.638 0.263 RESID 210 (T): H 8.527 8.527 8.021 0.506 RESID 211 (L): N 122.955 122.955 125.042 -2.087 RESID 211 (L): C 179.156 179.156 178.554 0.602 RESID 211 (L): CA 57.708 57.708 58.201 -0.493 RESID 211 (L): CB 40.105 40.105 41.770 -1.665 RESID 211 (L): H 8.744 8.744 8.663 0.081 RESID 212 (E): N 117.895 117.895 118.211 -0.316 RESID 212 (E): C 179.562 179.562 178.831 0.731 RESID 212 (E): CA 59.890 59.890 60.038 -0.148 RESID 212 (E): CB 28.175 28.175 29.158 -0.983 RESID 212 (E): H 8.475 8.475 8.716 -0.241 RESID 213 (E): N 120.952 120.952 119.448 1.504 RESID 213 (E): C 180.145 180.145 179.058 1.087 RESID 213 (E): CA 58.972 58.972 59.331 -0.359 RESID 213 (E): CB 28.702 28.702 29.321 -0.619 RESID 213 (E): H 7.697 7.697 7.585 0.112 RESID 214 (M): N 120.336 120.336 119.537 0.799 RESID 214 (M): C 177.479 177.479 178.372 -0.893 RESID 214 (M): CA 59.799 59.799 59.901 -0.103 RESID 214 (M): CB 32.189 32.189 32.590 -0.401 RESID 214 (M): H 8.425 8.425 8.399 0.026 RESID 215 (M): N 117.288 117.288 119.313 -2.025 RESID 215 (M): C 179.727 179.727 178.161 1.566 RESID 215 (M): CA 58.940 58.940 58.329 0.611 RESID 215 (M): CB 31.779 31.779 31.984 -0.205 RESID 215 (M): H 8.724 8.724 8.389 0.335 RESID 216 (T): N 117.071 117.071 114.981 2.090 RESID 216 (T): C 176.723 176.723 177.236 -0.513 RESID 216 (T): CA 66.075 66.075 66.659 -0.584 RESID 216 (T): CB 68.086 68.086 68.638 -0.552 RESID 216 (T): H 8.249 8.249 7.984 0.265 RESID 217 (A): N 123.326 123.326 124.741 -1.415 RESID 217 (A): C 179.598 179.598 178.669 0.929 RESID 217 (A): CA 54.428 54.428 54.443 -0.015 RESID 217 (A): CB 18.026 18.026 18.559 -0.533 RESID 217 (A): H 7.888 7.888 8.243 -0.355 RESID 218 (C): N 111.345 111.345 116.283 -4.938 RESID 218 (C): C 175.569 175.569 173.923 1.646 RESID 218 (C): CA 59.945 59.945 58.344 1.601 RESID 218 (C): CB 27.627 27.627 27.682 -0.055 RESID 218 (C): H 7.323 7.323 7.690 -0.367 RESID 219 (Q): N 122.489 122.489 121.522 0.967 RESID 219 (Q): C 176.515 176.515 176.368 0.147 RESID 219 (Q): CA 57.867 57.867 57.285 0.583 RESID 219 (Q): CB 27.685 27.685 28.917 -1.232 RESID 219 (Q): H 7.449 7.449 7.385 0.064 RESID 220 (G): N 109.961 109.961 113.328 -3.367 RESID 220 (G): C 174.537 174.537 173.825 0.712 RESID 220 (G): CA 44.908 44.908 45.397 -0.488 RESID 220 (G): H 8.537 8.537 8.644 -0.107 N HA C CA CB H RESID 3 (V): 3.659 ----- -0.113 -1.085 -1.556 -0.061 RESID 4 (Q): 0.812 ----- 1.077 0.273 -0.312 -0.125 RESID 5 (N): 2.776 ----- 0.133 -2.474 -0.992 -0.103 RESID 6 (L): -1.342 ----- 0.526 -0.022 -1.144 -0.538 RESID 7 (Q): -0.949 ----- -0.328 0.170 -0.411 -0.324 RESID 8 (G): 0.542 ----- 0.144 -0.052 ----- 0.380 RESID 9 (Q): 1.117 ----- -0.493 -1.042 -0.508 -0.256 RESID 10 (M): -1.335 ----- -0.622 -0.299 -0.812 -0.200 RESID 11 (V): 0.649 ----- -0.019 0.420 -0.336 0.063 RESID 12 (H): -0.072 ----- ----- 0.788 0.577 0.194 RESID 13 (Q): -0.913 ----- -0.157 -0.470 0.894 0.155 RESID 14 (A): -1.903 ----- 0.240 -0.513 -1.552 -0.136 RESID 15 (I): 0.163 ----- -2.176 0.393 0.306 -0.280 RESID 16 (S): 1.047 ----- 0.097 -0.958 -1.210 -0.006 RESID 17 (P): ----- ----- 0.837 -0.032 -0.630 ----- RESID 18 (R): -0.339 ----- 0.850 -0.013 -0.462 0.231 RESID 19 (T): 1.657 ----- -0.813 -0.608 -0.765 0.363 RESID 20 (L): -1.622 ----- -0.046 -0.547 -1.425 -0.606 RESID 21 (N): -1.267 ----- -0.078 -0.343 -0.577 0.171 RESID 22 (A): -0.892 ----- ----- -0.706 -0.734 -0.270 RESID 23 (W): ----- ----- -2.210 -2.013 ----- ----- RESID 24 (V): -0.963 ----- 0.677 0.393 -1.026 -0.046 RESID 25 (K): -2.468 ----- -0.360 -0.186 -1.256 0.048 RESID 26 (V): ----- ----- -0.588 -1.246 ----- ----- RESID 27 (V): 1.379 ----- 1.586 -1.050 ----- -0.043 RESID 28 (E): 1.125 ----- -0.687 -0.528 -0.523 0.656 RESID 29 (E): -2.128 ----- -0.175 -0.009 -0.455 -0.016 RESID 30 (K): -3.800 ----- 1.066 0.708 1.316 0.023 RESID 31 (A): 0.399 ----- -2.888 -1.806 -2.139 0.474 RESID 32 (F): -4.055 ----- 0.074 1.649 -1.456 -1.073 RESID 33 (S): -4.224 ----- -0.890 -0.763 -0.648 -0.474 RESID 34 (P): ----- ----- 0.228 0.320 -0.933 ----- RESID 35 (E): -1.468 ----- -1.406 -0.652 -0.146 -0.265 RESID 36 (V): -2.326 ----- -0.965 -1.646 -0.541 0.197 RESID 37 (I): -0.941 ----- 0.409 0.012 -1.406 -0.096 RESID 38 (P): ----- ----- 1.155 -0.999 -1.940 ----- RESID 39 (M): -0.236 ----- -1.013 0.379 -0.529 -0.516 RESID 40 (F): -0.111 ----- 1.655 0.026 -1.127 -0.256 RESID 41 (S): -0.731 ----- -0.892 0.830 ----- 0.266 RESID 42 (A): -2.575 ----- 0.437 -0.377 -1.144 0.142 RESID 43 (L): ----- ----- -1.834 -1.401 ----- ----- RESID 44 (S): -2.907 ----- 1.455 -0.842 0.183 -0.470 RESID 45 (E): 3.430 ----- 0.724 0.448 -0.912 -0.192 RESID 46 (G): 4.935 ----- 0.423 0.269 ----- 0.618 RESID 47 (A): -4.409 ----- 1.158 0.719 -0.044 -0.021 RESID 48 (T): -6.365 ----- 0.096 -0.285 0.131 0.591 RESID 49 (P): ----- ----- -1.738 0.365 -1.876 ----- RESID 50 (Q): -0.750 ----- 1.000 0.839 0.241 0.370 RESID 51 (D): 0.350 ----- -0.763 -0.093 0.106 0.239 RESID 52 (L): 0.847 ----- -0.107 -0.464 -2.423 -0.285 RESID 53 (N): 1.230 ----- 0.697 -0.110 -1.854 0.179 RESID 54 (T): 2.121 ----- 0.205 -0.178 -1.010 0.328 RESID 55 (M): 0.736 ----- 0.680 2.563 0.507 -0.037 RESID 56 (L): 1.480 ----- -0.592 0.351 -1.148 0.517 RESID 57 (N): -1.563 ----- -0.531 -1.456 -1.049 -0.251 RESID 58 (T): -4.536 ----- -0.658 -2.190 -0.195 -0.392 RESID 59 (V): 4.236 ----- -0.658 2.563 -0.325 -0.178 RESID 60 (G): 2.184 ----- -0.782 -2.294 ----- 0.714 RESID 61 (G): 0.484 ----- -1.437 -1.085 ----- -0.168 RESID 62 (H): -2.784 ----- ----- -0.553 0.656 0.492 RESID 63 (Q): -4.866 ----- 1.080 0.442 -1.422 0.364 RESID 64 (A): 0.281 ----- 1.447 -0.117 -1.182 0.190 RESID 65 (A): 0.331 ----- -0.040 -0.681 -1.128 -0.287 RESID 66 (M): -3.158 ----- 1.298 -1.870 -2.188 -0.138 RESID 67 (Q): 1.193 ----- -0.029 -0.698 -1.743 0.012 RESID 68 (M): 1.261 ----- 0.712 0.832 -0.044 -0.161 RESID 69 (L): 1.760 ----- 0.156 -0.185 -0.930 -0.163 RESID 70 (K): -0.303 ----- 0.298 -1.065 -1.506 -0.032 RESID 71 (E): 0.825 ----- 0.237 0.108 -0.655 0.220 RESID 72 (T): 1.001 ----- -0.606 -0.328 -0.406 0.119 RESID 73 (I): 0.441 ----- -0.839 -0.541 -0.802 -0.334 RESID 74 (N): -1.050 ----- 1.376 -1.328 -1.274 -0.449 RESID 75 (E): 1.586 ----- 1.097 -0.309 -1.028 0.031 RESID 76 (E): 2.124 ----- 0.954 -0.682 -2.327 -0.016 RESID 77 (A): 3.009 ----- -0.701 -0.475 -1.347 0.302 RESID 78 (A): -0.835 ----- 1.349 -0.801 -1.401 -0.244 RESID 79 (E): 2.778 ----- -0.093 -0.684 -1.274 0.008 RESID 80 (W): -1.380 ----- 1.765 0.622 -0.808 -0.450 RESID 81 (D): 0.349 ----- 0.345 0.190 -1.429 0.034 RESID 82 (R): 2.033 ----- -0.215 0.289 -0.658 0.442 RESID 83 (L): -0.458 ----- -1.100 -1.442 -1.137 -0.261 RESID 84 (H): 1.707 ----- ----- -0.073 -2.721 -0.154 RESID 85 (P): ----- ----- -0.035 0.128 -1.438 ----- RESID 86 (V): 0.217 ----- 0.889 -0.930 -0.063 -0.280 RESID 87 (H): -1.053 ----- ----- -0.399 -2.209 0.073 RESID 88 (A): -1.607 ----- -0.529 -0.448 -0.430 -0.017 RESID 89 (G): 1.302 ----- -1.628 -0.161 ----- 0.714 RESID 90 (P): ----- ----- 0.685 -0.112 -1.259 ----- RESID 91 (I): 4.105 ----- 0.312 0.193 -0.024 0.178 RESID 92 (A): 1.523 ----- -2.146 -0.779 -1.363 -0.147 RESID 93 (P): ----- ----- 0.951 -1.068 -1.236 ----- RESID 94 (G): 8.065 ----- 0.687 0.093 ----- 0.388 RESID 95 (Q): 1.075 ----- 0.367 -0.573 -2.579 -0.091 RESID 96 (M): 2.098 ----- 0.112 0.269 -0.975 0.016 RESID 97 (R): -1.379 ----- -1.321 -1.504 -2.500 0.066 RESID 98 (E): -2.061 ----- -0.307 -0.073 -0.605 -0.202 RESID 99 (P): ----- ----- 0.255 0.252 ----- ----- RESID 100 (R): 1.495 ----- -0.081 -1.848 -1.645 1.198 RESID 101 (G): 8.572 ----- -0.055 0.472 ----- 2.317 RESID 102 (S): -1.372 ----- 1.069 -0.546 -1.347 0.730 RESID 103 (D): 0.141 ----- 1.696 -0.527 0.196 -0.110 RESID 104 (I): 6.645 ----- -3.669 1.131 -1.665 -0.103 RESID 105 (A): -5.801 ----- 0.212 -1.455 -1.678 -0.690 RESID 106 (G): -3.128 ----- -1.680 -1.175 ----- -0.489 RESID 107 (T): -1.983 ----- 1.287 -1.766 -0.749 0.272 RESID 108 (T): -5.529 ----- -0.635 -0.373 -0.828 -0.534 RESID 109 (S): -4.408 ----- 0.382 -2.924 -0.548 -0.559 RESID 110 (T): 0.825 ----- -0.020 -1.151 0.109 0.155 RESID 111 (L): -0.047 ----- -0.927 -0.699 -1.018 0.103 RESID 112 (Q): -1.552 ----- 1.230 -0.392 -1.319 -0.686 RESID 113 (E): 1.307 ----- -1.320 -0.786 -0.856 -0.056 RESID 114 (Q): -1.236 ----- -0.403 0.098 -2.014 -0.230 RESID 115 (I): -1.618 ----- 1.404 0.160 -0.375 -0.078 RESID 116 (G): 3.271 ----- 0.235 -0.015 ----- -0.003 RESID 117 (W): 0.359 ----- 0.503 2.617 -2.570 0.361 RESID 118 (M): -1.379 ----- -0.009 0.927 1.625 0.070 RESID 119 (T): -2.321 ----- -0.806 -0.799 0.125 0.018 RESID 120 (H): 0.792 ----- ----- 0.199 -3.389 -0.528 RESID 121 (N): -0.265 ----- -0.711 -1.464 0.844 0.022 RESID 123 (P): ----- ----- 1.238 0.367 -0.433 ----- RESID 124 (I): 0.616 ----- 1.557 0.536 -1.138 -0.398 RESID 125 (P): ----- ----- -0.128 0.352 -2.214 ----- RESID 126 (V): -2.570 ----- -0.644 -0.404 -0.915 0.940 RESID 127 (G): -1.795 ----- -0.935 -0.480 ----- -0.696 RESID 128 (E): -0.228 ----- 0.928 -1.297 -1.070 -0.037 RESID 129 (I): 1.822 ----- -1.410 1.196 0.635 0.011 RESID 130 (Y): -2.945 ----- 0.920 -4.499 -1.960 -0.541 RESID 131 (K): -2.714 ----- -0.920 0.149 -1.174 0.101 RESID 132 (R): -1.845 ----- 0.387 0.317 -1.245 -0.354 RESID 133 (W): 3.596 ----- -0.486 -0.957 -0.024 0.329 RESID 134 (I): -0.660 ----- -0.076 -0.856 -0.613 0.441 RESID 135 (I): 1.534 ----- 0.356 0.358 -1.149 0.569 RESID 136 (L): 1.989 ----- 1.817 0.332 -1.113 -0.038 RESID 137 (G): 1.505 ----- -0.591 -0.112 ----- 0.095 RESID 138 (L): 0.746 ----- 0.252 -0.254 -0.526 1.051 RESID 139 (N): 0.351 ----- 0.360 -0.213 0.038 0.245 RESID 140 (K): -0.974 ----- -0.163 0.198 -0.792 -0.069 RESID 141 (I): 0.950 ----- 0.435 -0.562 -0.773 -0.034 RESID 142 (V): 0.010 ----- 1.040 -0.649 -0.924 0.283 RESID 143 (R): -0.964 ----- -0.145 -0.717 -1.473 -0.524 RESID 144 (M): 2.339 ----- ----- 0.143 -1.380 0.089 RESID 150 (I): ----- ----- -1.694 -6.719 ----- ----- RESID 151 (L): 1.296 ----- 1.807 0.494 -1.453 -0.010 RESID 152 (D): -0.213 ----- ----- 1.216 -3.299 0.103 RESID 154 (R): ----- ----- 0.837 -0.516 -2.017 ----- RESID 155 (Q): 0.787 ----- 1.055 -0.955 -2.836 -0.030 RESID 156 (G): 3.454 ----- -1.392 1.285 ----- 0.940 RESID 157 (P): ----- ----- -0.164 0.571 ----- ----- RESID 158 (K): -0.227 ----- -0.173 -1.549 -1.403 0.430 RESID 159 (E): 3.000 ----- -0.283 -0.475 0.629 -0.617 RESID 160 (P): ----- ----- 0.594 -0.233 -0.559 ----- RESID 161 (F): 3.376 ----- -0.125 0.141 -1.329 0.205 RESID 162 (R): -1.838 ----- -0.412 0.099 -0.040 0.459 RESID 163 (D): -1.509 ----- 0.159 -0.215 -1.045 -0.859 RESID 164 (Y): 2.011 ----- -1.352 -1.899 -0.859 -0.166 RESID 165 (V): 1.389 ----- 0.110 -0.647 -0.543 0.285 RESID 166 (D): -0.565 ----- 0.631 0.011 -0.202 -0.241 RESID 167 (R): -0.323 ----- 0.615 0.260 -0.851 -0.008 RESID 168 (F): 3.697 ----- ----- 0.124 ----- 0.404 RESID 193 (N): ----- ----- 1.193 0.117 -1.832 ----- RESID 194 (A): 2.264 ----- -0.524 -0.551 -1.870 -0.386 RESID 195 (N): 0.749 ----- -2.177 -1.387 -2.805 0.634 RESID 196 (P): ----- ----- 0.788 0.281 -0.605 ----- RESID 197 (D): -0.491 ----- 0.821 0.677 -0.303 -1.817 RESID 198 (C): -3.116 ----- 0.566 2.552 -0.593 0.675 RESID 199 (K): 1.415 ----- -0.351 0.877 -0.957 0.895 RESID 200 (T): 0.728 ----- -0.165 0.465 -0.103 -0.198 RESID 201 (I): 0.978 ----- 0.119 0.004 -0.580 -0.323 RESID 202 (L): -1.118 ----- 1.719 -0.633 -0.435 -0.079 RESID 203 (K): 0.659 ----- 1.255 0.346 -1.832 -0.067 RESID 204 (A): -0.502 ----- 1.224 1.167 -1.851 -0.304 RESID 205 (L): -1.750 ----- 1.037 1.550 -0.996 0.116 RESID 206 (G): -2.468 ----- -3.194 -0.415 ----- -1.048 RESID 207 (P): ----- ----- 0.626 -0.895 -1.159 ----- RESID 208 (G): 3.276 ----- 1.018 0.440 ----- 0.395 RESID 209 (A): -1.762 ----- 0.470 -0.702 -0.496 -0.630 RESID 210 (T): -0.938 ----- -0.352 -0.648 0.263 0.506 RESID 211 (L): -2.087 ----- 0.602 -0.493 -1.665 0.081 RESID 212 (E): -0.316 ----- 0.731 -0.148 -0.983 -0.241 RESID 213 (E): 1.504 ----- 1.087 -0.359 -0.619 0.112 RESID 214 (M): 0.799 ----- -0.893 -0.103 -0.401 0.026 RESID 215 (M): -2.025 ----- 1.566 0.611 -0.205 0.335 RESID 216 (T): 2.090 ----- -0.513 -0.584 -0.552 0.265 RESID 217 (A): -1.415 ----- 0.929 -0.015 -0.533 -0.355 RESID 218 (C): -4.938 ----- 1.646 1.601 -0.055 -0.367 RESID 219 (Q): 0.967 ----- 0.147 0.583 -1.232 0.064 RESID 220 (G): -3.367 ----- 0.712 -0.488 ----- -0.107 DATA CS_STAT_INFO N RMS: 2.390 ppm Count: 168 Average Difference: 0.001 +/- 2.397 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.004 ppm Count: 179 Average Difference: -0.058 +/- 1.006 ppm DATA CS_STAT_INFO CA RMS: 1.086 ppm Count: 188 Average Difference: 0.282 +/- 1.052 ppm DATA CS_STAT_INFO CB RMS: 1.287 ppm Count: 164 Average Difference: 0.941 +/- 0.880 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 168 Average Difference: -0.012 +/- 0.452 ppm ############################################################################ For conformer 68: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 121.576 0.221 RESID 2 (I): C 175.076 175.076 174.328 0.748 RESID 2 (I): CA 60.065 60.065 58.926 1.139 RESID 2 (I): CB 36.922 36.922 39.630 -2.708 RESID 2 (I): H 8.833 8.833 8.312 0.521 RESID 3 (V): N 123.386 123.386 126.833 -3.447 RESID 3 (V): C 173.600 173.600 173.797 -0.197 RESID 3 (V): CA 58.889 58.889 60.848 -1.959 RESID 3 (V): CB 34.329 34.329 36.316 -1.987 RESID 3 (V): H 8.866 8.866 8.989 -0.123 RESID 4 (Q): N 122.509 122.509 121.691 0.818 RESID 4 (Q): C 176.878 176.878 175.148 1.730 RESID 4 (Q): CA 54.598 54.598 54.157 0.441 RESID 4 (Q): CB 29.830 29.830 30.045 -0.215 RESID 4 (Q): H 8.295 8.295 8.396 -0.101 RESID 5 (N): N 124.919 124.919 121.845 3.074 RESID 5 (N): C 177.265 177.265 177.564 -0.299 RESID 5 (N): CA 50.735 50.735 53.314 -2.579 RESID 5 (N): CB 38.044 38.044 39.734 -1.690 RESID 5 (N): H 8.826 8.826 8.826 -0.000 RESID 6 (L): N 119.054 119.054 123.670 -4.616 RESID 6 (L): C 178.117 178.117 177.492 0.625 RESID 6 (L): CA 57.091 57.091 56.982 0.109 RESID 6 (L): CB 40.486 40.486 41.828 -1.342 RESID 6 (L): H 8.122 8.122 8.619 -0.497 RESID 7 (Q): N 116.418 116.418 117.098 -0.680 RESID 7 (Q): C 176.219 176.219 176.512 -0.293 RESID 7 (Q): CA 55.744 55.744 55.556 0.188 RESID 7 (Q): CB 27.704 27.704 28.439 -0.735 RESID 7 (Q): H 7.508 7.508 8.301 -0.793 RESID 8 (G): N 108.195 108.195 107.115 1.080 RESID 8 (G): C 174.173 174.173 174.002 0.171 RESID 8 (G): CA 44.989 44.989 45.227 -0.238 RESID 8 (G): H 8.030 8.030 7.591 0.439 RESID 9 (Q): N 120.479 120.479 119.259 1.220 RESID 9 (Q): C 175.131 175.131 175.537 -0.406 RESID 9 (Q): CA 53.889 53.889 55.073 -1.184 RESID 9 (Q): CB 28.735 28.735 29.171 -0.436 RESID 9 (Q): H 7.856 7.856 8.020 -0.164 RESID 10 (M): N 121.290 121.290 123.100 -1.810 RESID 10 (M): C 175.928 175.928 176.322 -0.394 RESID 10 (M): CA 53.759 53.759 54.087 -0.328 RESID 10 (M): CB 30.347 30.347 30.946 -0.599 RESID 10 (M): H 8.403 8.403 8.600 -0.197 RESID 11 (V): N 120.364 120.364 119.792 0.572 RESID 11 (V): C 174.208 174.208 174.075 0.133 RESID 11 (V): CA 59.235 59.235 58.375 0.860 RESID 11 (V): CB 34.606 34.606 34.318 0.288 RESID 11 (V): H 9.036 9.036 8.918 0.118 RESID 12 (H): N 121.877 121.877 118.377 3.500 RESID 12 (H): CA 56.827 56.827 53.692 3.135 RESID 12 (H): CB 31.713 31.713 29.875 1.838 RESID 12 (H): H 8.642 8.642 7.837 0.805 RESID 13 (Q): N 126.102 126.102 124.804 1.298 RESID 13 (Q): C 173.703 173.703 174.520 -0.817 RESID 13 (Q): CA 53.626 53.626 54.372 -0.746 RESID 13 (Q): CB 31.524 31.524 30.780 0.744 RESID 13 (Q): H 7.905 7.905 8.173 -0.268 RESID 14 (A): N 125.798 125.798 129.141 -3.343 RESID 14 (A): C 178.115 178.115 178.069 0.046 RESID 14 (A): CA 51.739 51.739 52.337 -0.598 RESID 14 (A): CB 18.009 18.009 19.542 -1.533 RESID 14 (A): H 8.248 8.248 8.407 -0.159 RESID 15 (I): N 121.853 121.853 121.456 0.397 RESID 15 (I): C 174.670 174.670 176.748 -2.078 RESID 15 (I): CA 61.604 61.604 61.565 0.039 RESID 15 (I): CB 37.613 37.613 38.041 -0.428 RESID 15 (I): H 8.207 8.207 8.419 -0.212 RESID 16 (S): N 123.681 123.681 122.093 1.588 RESID 16 (S): C 174.298 174.298 174.577 -0.279 RESID 16 (S): CA 55.823 55.823 56.978 -1.155 RESID 16 (S): CB 63.057 63.057 63.647 -0.590 RESID 16 (S): H 8.391 8.391 8.318 0.073 RESID 17 (P): C 178.827 178.827 178.496 0.331 RESID 17 (P): CA 65.038 65.038 65.379 -0.341 RESID 17 (P): CB 31.142 31.142 31.827 -0.685 RESID 18 (R): N 116.467 116.467 117.449 -0.982 RESID 18 (R): C 179.351 179.351 178.391 0.960 RESID 18 (R): CA 58.853 58.853 59.245 -0.392 RESID 18 (R): CB 28.926 28.926 29.954 -1.028 RESID 18 (R): H 7.914 7.914 8.603 -0.689 RESID 19 (T): N 119.838 119.838 118.762 1.076 RESID 19 (T): C 175.796 175.796 176.414 -0.618 RESID 19 (T): CA 65.919 65.919 66.929 -1.010 RESID 19 (T): CB 67.762 67.762 68.752 -0.990 RESID 19 (T): H 7.620 7.620 7.715 -0.095 RESID 20 (L): N 121.383 121.383 122.886 -1.503 RESID 20 (L): C 178.591 178.591 178.355 0.236 RESID 20 (L): CA 57.802 57.802 58.184 -0.382 RESID 20 (L): CB 40.426 40.426 41.880 -1.454 RESID 20 (L): H 7.963 7.963 8.477 -0.514 RESID 21 (N): N 116.284 116.284 117.395 -1.111 RESID 21 (N): C 177.526 177.526 177.814 -0.288 RESID 21 (N): CA 55.679 55.679 56.171 -0.492 RESID 21 (N): CB 37.657 37.657 37.996 -0.339 RESID 21 (N): H 8.518 8.518 8.398 0.120 RESID 22 (A): N 122.464 122.464 123.702 -1.238 RESID 22 (A): CA 54.486 54.486 55.194 -0.708 RESID 22 (A): CB 17.409 17.409 18.164 -0.755 RESID 22 (A): H 7.686 7.686 8.031 -0.345 RESID 23 (W): C 175.906 175.906 178.105 -2.199 RESID 23 (W): CA 58.118 58.118 60.174 -2.056 RESID 24 (V): N 118.364 118.364 119.650 -1.286 RESID 24 (V): C 178.306 178.306 177.522 0.784 RESID 24 (V): CA 66.121 66.121 65.744 0.377 RESID 24 (V): CB 30.675 30.675 31.533 -0.858 RESID 24 (V): H 8.211 8.211 8.203 0.008 RESID 25 (K): N 118.058 118.058 120.979 -2.921 RESID 25 (K): C 178.704 178.704 178.453 0.251 RESID 25 (K): CA 58.386 58.386 59.681 -1.294 RESID 25 (K): CB 30.792 30.792 32.298 -1.506 RESID 25 (K): H 7.664 7.664 7.520 0.144 RESID 26 (V): C 177.469 177.469 177.896 -0.427 RESID 26 (V): CA 65.601 65.601 66.710 -1.109 RESID 27 (V): N 120.450 120.450 118.911 1.539 RESID 27 (V): C 179.017 179.017 177.449 1.568 RESID 27 (V): CA 65.332 65.332 66.330 -0.998 RESID 27 (V): H 7.267 7.267 7.332 -0.065 RESID 28 (E): N 120.013 120.013 118.351 1.662 RESID 28 (E): C 178.548 178.548 179.281 -0.733 RESID 28 (E): CA 58.829 58.829 59.420 -0.591 RESID 28 (E): CB 28.996 28.996 29.421 -0.425 RESID 28 (E): H 8.152 8.152 7.469 0.683 RESID 29 (E): N 116.341 116.341 117.761 -1.420 RESID 29 (E): C 178.425 178.425 178.660 -0.235 RESID 29 (E): CA 58.074 58.074 57.790 0.284 RESID 29 (E): CB 29.963 29.963 30.389 -0.426 RESID 29 (E): H 8.016 8.016 8.068 -0.052 RESID 30 (K): N 115.917 115.917 119.549 -3.632 RESID 30 (K): C 176.723 176.723 175.681 1.042 RESID 30 (K): CA 54.979 54.979 53.996 0.983 RESID 30 (K): CB 31.428 31.428 29.913 1.515 RESID 30 (K): H 8.305 8.305 8.271 0.034 RESID 31 (A): N 123.568 123.568 123.339 0.229 RESID 31 (A): C 174.002 174.002 176.670 -2.668 RESID 31 (A): CA 52.659 52.659 54.470 -1.811 RESID 31 (A): CB 16.561 16.561 18.523 -1.962 RESID 31 (A): H 7.776 7.776 7.282 0.494 RESID 32 (F): N 113.734 113.734 116.674 -2.940 RESID 32 (F): C 174.655 174.655 174.649 0.006 RESID 32 (F): CA 57.609 57.609 55.845 1.764 RESID 32 (F): CB 36.684 36.684 38.270 -1.586 RESID 32 (F): H 7.165 7.165 8.164 -0.999 RESID 33 (S): N 114.771 114.771 118.469 -3.698 RESID 33 (S): C 173.330 173.330 174.398 -1.068 RESID 33 (S): CA 56.575 56.575 57.365 -0.790 RESID 33 (S): CB 62.710 62.710 63.025 -0.315 RESID 33 (S): H 7.103 7.103 7.501 -0.398 RESID 34 (P): C 178.587 178.587 178.540 0.047 RESID 34 (P): CA 65.758 65.758 65.483 0.275 RESID 34 (P): CB 30.853 30.853 31.842 -0.989 RESID 35 (E): N 116.146 116.146 117.586 -1.440 RESID 35 (E): C 177.344 177.344 178.732 -1.388 RESID 35 (E): CA 58.325 58.325 58.983 -0.658 RESID 35 (E): CB 28.896 28.896 29.042 -0.146 RESID 35 (E): H 8.524 8.524 8.762 -0.238 RESID 36 (V): N 117.234 117.234 119.552 -2.318 RESID 36 (V): C 176.812 176.812 177.769 -0.957 RESID 36 (V): CA 64.662 64.662 66.237 -1.575 RESID 36 (V): CB 30.815 30.815 31.327 -0.512 RESID 36 (V): H 8.182 8.182 7.972 0.210 RESID 37 (I): N 119.576 119.576 120.514 -0.938 RESID 37 (I): C 175.364 175.364 174.955 0.409 RESID 37 (I): CA 67.294 67.294 67.270 0.024 RESID 37 (I): CB 34.073 34.073 35.465 -1.392 RESID 37 (I): H 7.438 7.438 7.525 -0.087 RESID 38 (P): C 180.208 180.208 179.051 1.157 RESID 38 (P): CA 64.949 64.949 65.958 -1.009 RESID 38 (P): CB 29.647 29.647 31.622 -1.975 RESID 39 (M): N 116.366 116.366 116.630 -0.264 RESID 39 (M): C 177.328 177.328 178.350 -1.022 RESID 39 (M): CA 57.774 57.774 57.470 0.304 RESID 39 (M): CB 31.107 31.107 31.547 -0.440 RESID 39 (M): H 7.018 7.018 7.554 -0.536 RESID 40 (F): N 120.980 120.980 121.250 -0.270 RESID 40 (F): C 178.739 178.739 177.382 1.357 RESID 40 (F): CA 61.458 61.458 62.031 -0.573 RESID 40 (F): CB 37.615 37.615 38.841 -1.226 RESID 40 (F): H 8.748 8.748 8.986 -0.238 RESID 41 (S): N 114.837 114.837 116.746 -1.909 RESID 41 (S): C 175.784 175.784 176.501 -0.717 RESID 41 (S): CA 61.979 61.979 61.025 0.954 RESID 41 (S): H 8.327 8.327 8.117 0.210 RESID 42 (A): N 122.409 122.409 124.957 -2.548 RESID 42 (A): C 180.423 180.423 180.145 0.278 RESID 42 (A): CA 54.191 54.191 54.613 -0.422 RESID 42 (A): CB 17.418 17.418 18.561 -1.143 RESID 42 (A): H 7.703 7.703 7.549 0.154 RESID 43 (L): C 176.663 176.663 178.308 -1.645 RESID 43 (L): CA 55.701 55.701 56.952 -1.250 RESID 44 (S): N 109.630 109.630 111.981 -2.351 RESID 44 (S): C 174.789 174.789 174.489 0.300 RESID 44 (S): CA 57.060 57.060 57.535 -0.475 RESID 44 (S): CB 62.801 62.801 62.857 -0.056 RESID 44 (S): H 7.083 7.083 7.597 -0.514 RESID 45 (E): N 125.573 125.573 122.807 2.766 RESID 45 (E): C 178.209 178.209 177.425 0.784 RESID 45 (E): CA 57.828 57.828 57.356 0.472 RESID 45 (E): CB 28.286 28.286 29.046 -0.760 RESID 45 (E): H 7.005 7.005 7.252 -0.247 RESID 46 (G): N 115.883 115.883 110.849 5.034 RESID 46 (G): C 174.335 174.335 173.928 0.407 RESID 46 (G): CA 45.438 45.438 45.201 0.237 RESID 46 (G): H 9.218 9.218 8.612 0.606 RESID 47 (A): N 120.289 120.289 124.657 -4.368 RESID 47 (A): C 178.457 178.457 177.044 1.413 RESID 47 (A): CA 52.699 52.699 52.069 0.630 RESID 47 (A): CB 19.300 19.300 19.522 -0.222 RESID 47 (A): H 7.425 7.425 7.458 -0.033 RESID 48 (T): N 109.456 109.456 115.885 -6.429 RESID 48 (T): C 174.625 174.625 174.595 0.030 RESID 48 (T): CA 59.497 59.497 60.072 -0.575 RESID 48 (T): CB 68.913 68.913 68.649 0.264 RESID 48 (T): H 8.714 8.714 8.019 0.695 RESID 49 (P): C 176.943 176.943 178.697 -1.754 RESID 49 (P): CA 66.751 66.751 66.434 0.317 RESID 49 (P): CB 29.736 29.736 31.644 -1.908 RESID 50 (Q): N 116.430 116.430 116.363 0.067 RESID 50 (Q): C 178.919 178.919 178.126 0.793 RESID 50 (Q): CA 59.693 59.693 58.904 0.789 RESID 50 (Q): CB 28.084 28.084 27.794 0.290 RESID 50 (Q): H 8.343 8.343 8.133 0.210 RESID 51 (D): N 120.777 120.777 120.404 0.373 RESID 51 (D): C 178.224 178.224 178.955 -0.731 RESID 51 (D): CA 57.243 57.243 57.266 -0.023 RESID 51 (D): CB 40.659 40.659 40.481 0.178 RESID 51 (D): H 7.911 7.911 7.600 0.311 RESID 52 (L): N 120.348 120.348 119.799 0.549 RESID 52 (L): C 178.982 178.982 179.013 -0.031 RESID 52 (L): CA 57.719 57.719 57.946 -0.227 RESID 52 (L): CB 39.370 39.370 41.804 -2.434 RESID 52 (L): H 8.047 8.047 8.299 -0.252 RESID 53 (N): N 118.184 118.184 116.709 1.475 RESID 53 (N): C 178.149 178.149 177.521 0.628 RESID 53 (N): CA 56.040 56.040 56.189 -0.149 RESID 53 (N): CB 36.716 36.716 38.625 -1.909 RESID 53 (N): H 8.598 8.598 8.360 0.238 RESID 54 (T): N 120.221 120.221 117.906 2.315 RESID 54 (T): C 177.093 177.093 176.819 0.274 RESID 54 (T): CA 66.747 66.747 66.924 -0.177 RESID 54 (T): CB 67.605 67.605 68.669 -1.065 RESID 54 (T): H 8.376 8.376 8.011 0.365 RESID 55 (M): N 120.351 120.351 119.511 0.840 RESID 55 (M): C 179.471 179.471 179.051 0.420 RESID 55 (M): CA 59.922 59.922 57.534 2.388 RESID 55 (M): CB 32.091 32.091 31.491 0.601 RESID 55 (M): H 7.899 7.899 7.980 -0.081 RESID 56 (L): N 121.056 121.056 119.746 1.310 RESID 56 (L): C 178.977 178.977 179.625 -0.648 RESID 56 (L): CA 57.792 57.792 57.540 0.252 RESID 56 (L): CB 40.223 40.223 41.350 -1.127 RESID 56 (L): H 8.531 8.531 8.017 0.514 RESID 57 (N): N 116.462 116.462 117.729 -1.267 RESID 57 (N): C 177.102 177.102 177.660 -0.558 RESID 57 (N): CA 54.773 54.773 56.385 -1.612 RESID 57 (N): CB 37.592 37.592 38.594 -1.002 RESID 57 (N): H 8.376 8.376 8.551 -0.175 RESID 58 (T): N 111.759 111.759 115.732 -3.973 RESID 58 (T): C 174.958 174.958 175.737 -0.779 RESID 58 (T): CA 63.640 63.640 65.944 -2.304 RESID 58 (T): CB 69.069 69.069 69.417 -0.348 RESID 58 (T): H 7.485 7.485 7.814 -0.329 RESID 59 (V): N 120.111 120.111 115.743 4.368 RESID 59 (V): C 175.994 175.994 176.402 -0.408 RESID 59 (V): CA 62.564 62.564 59.779 2.785 RESID 59 (V): CB 30.523 30.523 30.599 -0.076 RESID 59 (V): H 7.304 7.304 7.579 -0.275 RESID 60 (G): N 113.268 113.268 111.090 2.178 RESID 60 (G): C 174.472 174.472 175.228 -0.756 RESID 60 (G): CA 44.892 44.892 47.178 -2.287 RESID 60 (G): H 8.192 8.192 7.470 0.722 RESID 61 (G): N 108.982 108.982 107.930 1.052 RESID 61 (G): C 173.931 173.931 175.334 -1.403 RESID 61 (G): CA 44.891 44.891 45.857 -0.966 RESID 61 (G): H 8.208 8.208 8.259 -0.051 RESID 62 (H): N 119.366 119.366 123.170 -3.804 RESID 62 (H): CA 55.375 55.375 55.593 -0.218 RESID 62 (H): CB 28.338 28.338 27.855 0.482 RESID 62 (H): H 8.250 8.250 7.604 0.646 RESID 63 (Q): N 120.109 120.109 124.268 -4.159 RESID 63 (Q): C 178.616 178.616 176.891 1.725 RESID 63 (Q): CA 60.120 60.120 59.262 0.858 RESID 63 (Q): CB 27.520 27.520 28.624 -1.104 RESID 63 (Q): H 8.314 8.314 7.969 0.345 RESID 64 (A): N 122.074 122.074 123.471 -1.397 RESID 64 (A): C 180.645 180.645 179.116 1.529 RESID 64 (A): CA 54.781 54.781 54.498 0.283 RESID 64 (A): CB 16.830 16.830 17.900 -1.070 RESID 64 (A): H 8.641 8.641 8.427 0.214 RESID 65 (A): N 122.037 122.037 120.492 1.545 RESID 65 (A): C 179.165 179.165 178.937 0.228 RESID 65 (A): CA 54.300 54.300 54.786 -0.486 RESID 65 (A): CB 17.403 17.403 18.370 -0.967 RESID 65 (A): H 7.947 7.947 7.987 -0.040 RESID 66 (M): N 115.905 115.905 118.819 -2.914 RESID 66 (M): C 179.427 179.427 178.359 1.068 RESID 66 (M): CA 56.210 56.210 59.113 -2.903 RESID 66 (M): CB 29.680 29.680 32.642 -2.962 RESID 66 (M): H 8.328 8.328 8.538 -0.210 RESID 67 (Q): N 120.620 120.620 117.898 2.722 RESID 67 (Q): C 178.381 178.381 178.311 0.070 RESID 67 (Q): CA 58.494 58.494 59.089 -0.595 RESID 67 (Q): CB 26.902 26.902 28.578 -1.676 RESID 67 (Q): H 8.177 8.177 8.240 -0.063 RESID 68 (M): N 119.708 119.708 120.193 -0.485 RESID 68 (M): C 179.669 179.669 178.214 1.455 RESID 68 (M): CA 58.422 58.422 57.601 0.821 RESID 68 (M): CB 31.717 31.717 32.136 -0.419 RESID 68 (M): H 7.565 7.565 7.664 -0.099 RESID 69 (L): N 123.233 123.233 120.783 2.450 RESID 69 (L): C 178.454 178.454 178.271 0.183 RESID 69 (L): CA 58.509 58.509 58.871 -0.362 RESID 69 (L): CB 40.712 40.712 41.638 -0.926 RESID 69 (L): H 8.292 8.292 8.351 -0.059 RESID 70 (K): N 119.545 119.545 120.034 -0.489 RESID 70 (K): C 178.891 178.891 178.656 0.235 RESID 70 (K): CA 59.369 59.369 60.223 -0.854 RESID 70 (K): CB 30.800 30.800 32.242 -1.442 RESID 70 (K): H 8.309 8.309 8.346 -0.037 RESID 71 (E): N 119.052 119.052 117.658 1.394 RESID 71 (E): C 179.463 179.463 179.402 0.061 RESID 71 (E): CA 59.085 59.085 59.215 -0.130 RESID 71 (E): CB 28.395 28.395 29.141 -0.746 RESID 71 (E): H 8.167 8.167 7.937 0.230 RESID 72 (T): N 117.959 117.959 117.543 0.416 RESID 72 (T): C 175.916 175.916 176.414 -0.498 RESID 72 (T): CA 66.929 66.929 67.306 -0.377 RESID 72 (T): CB 68.245 68.245 68.513 -0.268 RESID 72 (T): H 7.798 7.798 7.772 0.026 RESID 73 (I): N 122.304 122.304 121.327 0.977 RESID 73 (I): C 176.862 176.862 177.578 -0.716 RESID 73 (I): CA 65.578 65.578 66.141 -0.563 RESID 73 (I): CB 37.005 37.005 37.845 -0.840 RESID 73 (I): H 8.264 8.264 8.579 -0.315 RESID 74 (N): N 116.969 116.969 117.667 -0.698 RESID 74 (N): C 178.642 178.642 177.441 1.201 RESID 74 (N): CA 55.608 55.608 56.549 -0.941 RESID 74 (N): CB 36.993 36.993 38.343 -1.350 RESID 74 (N): H 8.168 8.168 8.531 -0.363 RESID 75 (E): N 122.119 122.119 120.041 2.078 RESID 75 (E): C 179.549 179.549 178.775 0.774 RESID 75 (E): CA 58.922 58.922 59.473 -0.551 RESID 75 (E): CB 28.408 28.408 29.439 -1.031 RESID 75 (E): H 7.917 7.917 7.854 0.063 RESID 76 (E): N 120.864 120.864 118.709 2.155 RESID 76 (E): C 179.419 179.419 178.457 0.962 RESID 76 (E): CA 57.666 57.666 58.243 -0.577 RESID 76 (E): CB 26.090 26.090 28.294 -2.204 RESID 76 (E): H 8.093 8.093 8.105 -0.012 RESID 77 (A): N 124.313 124.313 121.296 3.017 RESID 77 (A): C 178.886 178.886 179.582 -0.696 RESID 77 (A): CA 54.409 54.409 54.854 -0.445 RESID 77 (A): CB 16.646 16.646 17.974 -1.328 RESID 77 (A): H 8.252 8.252 7.928 0.324 RESID 78 (A): N 119.677 119.677 120.319 -0.642 RESID 78 (A): C 181.363 181.363 179.361 2.002 RESID 78 (A): CA 54.216 54.216 55.003 -0.787 RESID 78 (A): CB 16.780 16.780 18.252 -1.472 RESID 78 (A): H 7.448 7.448 7.680 -0.232 RESID 79 (E): N 121.439 121.439 119.977 1.462 RESID 79 (E): C 178.435 178.435 178.149 0.286 RESID 79 (E): CA 58.108 58.108 58.924 -0.816 RESID 79 (E): CB 28.086 28.086 29.317 -1.231 RESID 79 (E): H 7.703 7.703 7.667 0.036 RESID 80 (W): N 121.542 121.542 121.411 0.131 RESID 80 (W): C 179.638 179.638 178.109 1.529 RESID 80 (W): CA 61.332 61.332 60.364 0.968 RESID 80 (W): CB 28.839 28.839 29.631 -0.792 RESID 80 (W): H 8.403 8.403 8.635 -0.232 RESID 81 (D): N 120.032 120.032 118.702 1.330 RESID 81 (D): C 178.560 178.560 178.329 0.231 RESID 81 (D): CA 57.136 57.136 56.814 0.322 RESID 81 (D): CB 38.998 38.998 40.549 -1.551 RESID 81 (D): H 8.160 8.160 8.158 0.002 RESID 82 (R): N 121.010 121.010 118.189 2.821 RESID 82 (R): C 178.218 178.218 178.510 -0.292 RESID 82 (R): CA 58.773 58.773 57.945 0.828 RESID 82 (R): CB 29.634 29.634 29.877 -0.243 RESID 82 (R): H 7.773 7.773 7.428 0.345 RESID 83 (L): N 117.073 117.073 118.882 -1.809 RESID 83 (L): C 176.303 176.303 176.245 0.058 RESID 83 (L): CA 54.728 54.728 55.845 -1.117 RESID 83 (L): CB 41.595 41.595 42.438 -0.843 RESID 83 (L): H 7.524 7.524 7.824 -0.300 RESID 84 (H): N 117.332 117.332 116.199 1.133 RESID 84 (H): CA 52.667 52.667 52.742 -0.075 RESID 84 (H): CB 26.492 26.492 28.496 -2.004 RESID 84 (H): H 7.605 7.605 7.893 -0.288 RESID 85 (P): C 177.121 177.121 176.390 0.731 RESID 85 (P): CA 62.693 62.693 62.476 0.217 RESID 85 (P): CB 30.970 30.970 32.227 -1.257 RESID 86 (V): N 121.026 121.026 119.832 1.194 RESID 86 (V): C 176.285 176.285 175.340 0.945 RESID 86 (V): CA 61.702 61.702 62.608 -0.905 RESID 86 (V): CB 31.980 31.980 32.213 -0.233 RESID 86 (V): H 8.128 8.128 8.227 -0.099 RESID 87 (H): N 125.331 125.331 125.475 -0.144 RESID 87 (H): CA 55.413 55.413 55.572 -0.159 RESID 87 (H): CB 29.192 29.192 30.602 -1.411 RESID 87 (H): H 8.764 8.764 8.487 0.277 RESID 88 (A): N 127.669 127.669 127.733 -0.064 RESID 88 (A): C 177.486 177.486 177.699 -0.213 RESID 88 (A): CA 51.838 51.838 52.612 -0.774 RESID 88 (A): CB 18.382 18.382 19.153 -0.771 RESID 88 (A): H 8.390 8.390 8.552 -0.162 RESID 89 (G): N 109.329 109.329 108.916 0.413 RESID 89 (G): C 171.236 171.236 172.927 -1.691 RESID 89 (G): CA 43.948 43.948 44.078 -0.130 RESID 89 (G): H 7.941 7.941 8.198 -0.257 RESID 90 (P): C 176.958 176.958 176.308 0.650 RESID 90 (P): CA 62.511 62.511 62.979 -0.468 RESID 90 (P): CB 31.228 31.228 32.589 -1.361 RESID 91 (I): N 122.182 122.182 117.751 4.431 RESID 91 (I): C 175.783 175.783 175.507 0.276 RESID 91 (I): CA 59.715 59.715 60.456 -0.741 RESID 91 (I): CB 37.690 37.690 38.800 -1.110 RESID 91 (I): H 8.241 8.241 8.048 0.193 RESID 92 (A): N 130.752 130.752 129.878 0.874 RESID 92 (A): C 175.049 175.049 177.313 -2.264 RESID 92 (A): CA 50.053 50.053 50.623 -0.570 RESID 92 (A): CB 17.025 17.025 18.263 -1.238 RESID 92 (A): H 8.263 8.263 8.457 -0.194 RESID 93 (P): C 178.175 178.175 177.159 1.016 RESID 93 (P): CA 63.531 63.531 64.468 -0.937 RESID 93 (P): CB 30.598 30.598 31.846 -1.248 RESID 94 (G): N 112.274 112.274 103.702 8.572 RESID 94 (G): C 174.269 174.269 173.698 0.571 RESID 94 (G): CA 44.950 44.950 44.903 0.047 RESID 94 (G): H 8.613 8.613 8.138 0.475 RESID 95 (Q): N 120.049 120.049 118.913 1.136 RESID 95 (Q): C 175.195 175.195 175.392 -0.197 RESID 95 (Q): CA 54.181 54.181 54.077 0.104 RESID 95 (Q): CB 28.964 28.964 31.333 -2.369 RESID 95 (Q): H 7.788 7.788 7.865 -0.077 RESID 96 (M): N 121.542 121.542 119.470 2.072 RESID 96 (M): C 176.075 176.075 175.989 0.086 RESID 96 (M): CA 54.302 54.302 54.234 0.068 RESID 96 (M): CB 33.487 33.487 34.445 -0.958 RESID 96 (M): H 8.414 8.414 8.389 0.025 RESID 97 (R): N 123.895 123.895 124.996 -1.101 RESID 97 (R): C 174.886 174.886 176.264 -1.378 RESID 97 (R): CA 54.851 54.851 56.423 -1.572 RESID 97 (R): CB 29.102 29.102 31.530 -2.428 RESID 97 (R): H 8.668 8.668 8.643 0.025 RESID 98 (E): N 123.454 123.454 125.074 -1.620 RESID 98 (E): C 174.698 174.698 175.192 -0.494 RESID 98 (E): CA 53.934 53.934 54.935 -1.001 RESID 98 (E): CB 28.870 28.870 29.835 -0.965 RESID 98 (E): H 8.640 8.640 8.727 -0.087 RESID 99 (P): C 177.310 177.310 176.254 1.056 RESID 99 (P): CA 62.255 62.255 61.976 0.279 RESID 100 (R): N 122.249 122.249 121.368 0.881 RESID 100 (R): C 178.541 178.541 178.308 0.233 RESID 100 (R): CA 52.791 52.791 54.936 -2.145 RESID 100 (R): CB 29.651 29.651 32.649 -2.998 RESID 100 (R): H 9.705 9.705 8.448 1.257 RESID 101 (G): N 117.171 117.171 108.703 8.468 RESID 101 (G): C 176.082 176.082 176.107 -0.025 RESID 101 (G): CA 47.978 47.978 47.482 0.496 RESID 101 (G): H 11.576 11.576 9.283 2.293 RESID 102 (S): N 115.107 115.107 115.488 -0.381 RESID 102 (S): C 176.928 176.928 175.788 1.140 RESID 102 (S): CA 60.505 60.505 60.987 -0.482 RESID 102 (S): CB 61.273 61.273 62.302 -1.029 RESID 102 (S): H 9.200 9.200 8.406 0.794 RESID 103 (D): N 123.327 123.327 123.788 -0.461 RESID 103 (D): C 179.792 179.792 178.037 1.755 RESID 103 (D): CA 56.436 56.436 57.008 -0.572 RESID 103 (D): CB 40.660 40.660 40.391 0.269 RESID 103 (D): H 7.313 7.313 7.348 -0.035 RESID 104 (I): N 126.089 126.089 119.003 7.086 RESID 104 (I): C 172.708 172.708 176.508 -3.800 RESID 104 (I): CA 65.268 65.268 64.007 1.261 RESID 104 (I): CB 35.733 35.733 37.426 -1.693 RESID 104 (I): H 7.376 7.376 7.437 -0.061 RESID 105 (A): N 112.574 112.574 118.248 -5.674 RESID 105 (A): C 177.245 177.245 177.179 0.066 RESID 105 (A): CA 50.158 50.158 51.642 -1.484 RESID 105 (A): CB 17.583 17.583 19.219 -1.636 RESID 105 (A): H 6.905 6.905 7.549 -0.644 RESID 106 (G): N 102.545 102.545 106.271 -3.726 RESID 106 (G): C 173.806 173.806 175.498 -1.692 RESID 106 (G): CA 44.935 44.935 46.133 -1.198 RESID 106 (G): H 6.901 6.901 7.361 -0.460 RESID 107 (T): N 113.545 113.545 115.937 -2.392 RESID 107 (T): C 176.994 176.994 175.849 1.145 RESID 107 (T): CA 63.491 63.491 65.129 -1.638 RESID 107 (T): CB 68.163 68.163 69.013 -0.850 RESID 107 (T): H 8.167 8.167 7.872 0.295 RESID 108 (T): N 106.587 106.587 111.116 -4.529 RESID 108 (T): C 173.286 173.286 174.022 -0.736 RESID 108 (T): CA 60.644 60.644 61.346 -0.702 RESID 108 (T): CB 68.841 68.841 69.705 -0.864 RESID 108 (T): H 7.078 7.078 7.574 -0.496 RESID 109 (S): N 112.545 112.545 116.590 -4.045 RESID 109 (S): C 174.072 174.072 173.454 0.618 RESID 109 (S): CA 53.759 53.759 56.833 -3.074 RESID 109 (S): CB 65.925 65.925 65.244 0.681 RESID 109 (S): H 7.063 7.063 7.778 -0.715 RESID 110 (T): N 113.000 113.000 114.582 -1.582 RESID 110 (T): C 175.876 175.876 175.864 0.012 RESID 110 (T): CA 59.109 59.109 60.569 -1.460 RESID 110 (T): CB 70.769 70.769 70.760 0.009 RESID 110 (T): H 8.787 8.787 8.562 0.225 RESID 111 (L): N 122.955 122.955 122.719 0.236 RESID 111 (L): C 178.190 178.190 179.053 -0.863 RESID 111 (L): CA 57.509 57.509 58.491 -0.982 RESID 111 (L): CB 39.984 39.984 41.498 -1.514 RESID 111 (L): H 8.744 8.744 8.720 0.024 RESID 112 (Q): N 116.038 116.038 117.598 -1.560 RESID 112 (Q): C 179.694 179.694 178.375 1.319 RESID 112 (Q): CA 59.104 59.104 59.518 -0.414 RESID 112 (Q): CB 26.831 26.831 27.892 -1.061 RESID 112 (Q): H 8.087 8.087 8.880 -0.793 RESID 113 (E): N 121.141 121.141 119.975 1.166 RESID 113 (E): C 177.739 177.739 179.063 -1.324 RESID 113 (E): CA 58.363 58.363 59.112 -0.749 RESID 113 (E): CB 28.268 28.268 29.132 -0.864 RESID 113 (E): H 7.597 7.597 7.677 -0.080 RESID 114 (Q): N 118.191 118.191 119.322 -1.131 RESID 114 (Q): C 178.242 178.242 178.480 -0.238 RESID 114 (Q): CA 59.584 59.584 59.433 0.151 RESID 114 (Q): CB 26.944 26.944 28.868 -1.924 RESID 114 (Q): H 7.939 7.939 8.185 -0.246 RESID 115 (I): N 118.450 118.450 119.738 -1.288 RESID 115 (I): C 179.560 179.560 178.567 0.993 RESID 115 (I): CA 65.128 65.128 63.714 1.414 RESID 115 (I): CB 37.374 37.374 36.773 0.601 RESID 115 (I): H 8.568 8.568 8.680 -0.112 RESID 116 (G): N 111.333 111.333 108.456 2.877 RESID 116 (G): C 176.068 176.068 175.755 0.313 RESID 116 (G): CA 46.753 46.753 46.847 -0.094 RESID 116 (G): H 8.096 8.096 8.188 -0.092 RESID 117 (W): N 121.898 121.898 121.502 0.396 RESID 117 (W): C 178.922 178.922 178.247 0.675 RESID 117 (W): CA 61.621 61.621 59.025 2.596 RESID 117 (W): CB 26.857 26.857 29.659 -2.802 RESID 117 (W): H 8.209 8.209 7.752 0.457 RESID 118 (M): N 116.542 116.542 117.736 -1.194 RESID 118 (M): C 177.388 177.388 177.197 0.191 RESID 118 (M): CA 59.236 59.236 58.784 0.452 RESID 118 (M): CB 33.926 33.926 32.949 0.977 RESID 118 (M): H 8.444 8.444 8.318 0.126 RESID 119 (T): N 105.059 105.059 108.111 -3.052 RESID 119 (T): C 173.698 173.698 174.471 -0.773 RESID 119 (T): CA 60.733 60.733 61.604 -0.871 RESID 119 (T): CB 69.513 69.513 69.130 0.383 RESID 119 (T): H 7.846 7.846 7.811 0.035 RESID 120 (H): N 123.771 123.771 123.458 0.313 RESID 120 (H): CA 56.833 56.833 56.517 0.316 RESID 120 (H): CB 28.064 28.064 31.605 -3.541 RESID 120 (H): H 7.164 7.164 7.803 -0.639 RESID 121 (N): N 119.903 119.903 119.610 0.293 RESID 121 (N): C 172.676 172.676 173.151 -0.475 RESID 121 (N): CA 48.856 48.856 50.522 -1.666 RESID 121 (N): CB 39.097 39.097 37.919 1.178 RESID 121 (N): H 7.343 7.343 7.167 0.176 RESID 123 (P): C 177.534 177.534 176.047 1.487 RESID 123 (P): CA 63.741 63.741 63.365 0.376 RESID 123 (P): CB 31.775 31.775 32.280 -0.505 RESID 124 (I): N 122.849 122.849 122.080 0.769 RESID 124 (I): C 176.283 176.283 174.781 1.502 RESID 124 (I): CA 58.730 58.730 57.233 1.496 RESID 124 (I): CB 37.233 37.233 38.065 -0.832 RESID 124 (I): H 8.169 8.169 8.636 -0.467 RESID 125 (P): C 176.868 176.868 177.408 -0.540 RESID 125 (P): CA 62.385 62.385 62.411 -0.026 RESID 125 (P): CB 27.782 27.782 29.355 -1.573 RESID 126 (V): N 116.294 116.294 117.040 -0.746 RESID 126 (V): C 176.590 176.590 176.979 -0.389 RESID 126 (V): CA 65.363 65.363 65.709 -0.346 RESID 126 (V): CB 29.835 29.835 30.831 -0.996 RESID 126 (V): H 8.970 8.970 7.986 0.984 RESID 127 (G): N 106.447 106.447 108.718 -2.271 RESID 127 (G): C 174.703 174.703 175.702 -0.999 RESID 127 (G): CA 46.749 46.749 47.394 -0.645 RESID 127 (G): H 7.652 7.652 8.635 -0.983 RESID 128 (E): N 121.623 121.623 121.888 -0.265 RESID 128 (E): C 179.564 179.564 178.885 0.679 RESID 128 (E): CA 57.803 57.803 59.746 -1.943 RESID 128 (E): CB 28.431 28.431 29.101 -0.670 RESID 128 (E): H 7.487 7.487 7.511 -0.024 RESID 129 (I): N 121.512 121.512 120.289 1.223 RESID 129 (I): C 176.160 176.160 177.443 -1.283 RESID 129 (I): CA 64.812 64.812 63.464 1.348 RESID 129 (I): CB 37.048 37.048 36.576 0.472 RESID 129 (I): H 7.989 7.989 8.014 -0.025 RESID 130 (Y): N 117.173 117.173 120.128 -2.955 RESID 130 (Y): C 178.253 178.253 177.338 0.915 RESID 130 (Y): CA 55.781 55.781 60.264 -4.482 RESID 130 (Y): CB 35.821 35.821 37.776 -1.954 RESID 130 (Y): H 7.165 7.165 7.709 -0.544 RESID 131 (K): N 116.783 116.783 119.385 -2.602 RESID 131 (K): C 177.704 177.704 178.923 -1.219 RESID 131 (K): CA 59.987 59.987 59.741 0.246 RESID 131 (K): CB 31.065 31.065 32.135 -1.070 RESID 131 (K): H 7.893 7.893 7.774 0.119 RESID 132 (R): N 118.109 118.109 119.360 -1.251 RESID 132 (R): C 179.163 179.163 178.994 0.169 RESID 132 (R): CA 59.443 59.443 59.191 0.252 RESID 132 (R): CB 28.311 28.311 29.647 -1.336 RESID 132 (R): H 7.444 7.444 7.793 -0.349 RESID 133 (W): N 122.208 122.208 119.512 2.696 RESID 133 (W): C 178.412 178.412 178.984 -0.572 RESID 133 (W): CA 57.982 57.982 59.054 -1.072 RESID 133 (W): CB 28.473 28.473 28.305 0.168 RESID 133 (W): H 7.848 7.848 7.595 0.253 RESID 134 (I): N 119.377 119.377 120.015 -0.638 RESID 134 (I): C 178.229 178.229 178.265 -0.036 RESID 134 (I): CA 64.967 64.967 65.797 -0.830 RESID 134 (I): CB 36.899 36.899 37.465 -0.567 RESID 134 (I): H 8.366 8.366 7.918 0.448 RESID 135 (I): N 121.583 121.583 120.016 1.567 RESID 135 (I): C 178.458 178.458 178.085 0.373 RESID 135 (I): CA 65.759 65.759 65.377 0.382 RESID 135 (I): CB 36.560 36.560 37.693 -1.133 RESID 135 (I): H 8.721 8.721 8.127 0.594 RESID 136 (L): N 122.910 122.910 120.904 2.006 RESID 136 (L): C 180.667 180.667 178.840 1.827 RESID 136 (L): CA 58.390 58.390 58.060 0.330 RESID 136 (L): CB 40.278 40.278 41.390 -1.112 RESID 136 (L): H 8.195 8.195 8.220 -0.025 RESID 137 (G): N 108.295 108.295 106.763 1.532 RESID 137 (G): C 175.559 175.559 176.145 -0.586 RESID 137 (G): CA 47.061 47.061 47.165 -0.104 RESID 137 (G): H 8.105 8.105 7.996 0.109 RESID 138 (L): N 123.082 123.082 122.317 0.765 RESID 138 (L): C 178.850 178.850 178.573 0.277 RESID 138 (L): CA 57.568 57.568 57.818 -0.250 RESID 138 (L): CB 40.986 40.986 41.495 -0.509 RESID 138 (L): H 9.333 9.333 8.264 1.069 RESID 139 (N): N 117.938 117.938 117.805 0.133 RESID 139 (N): C 177.742 177.742 177.657 0.085 RESID 139 (N): CA 56.583 56.583 56.734 -0.151 RESID 139 (N): CB 38.574 38.574 38.584 -0.010 RESID 139 (N): H 8.607 8.607 8.364 0.243 RESID 140 (K): N 119.634 119.634 119.824 -0.190 RESID 140 (K): C 178.941 178.941 179.197 -0.256 RESID 140 (K): CA 59.532 59.532 58.813 0.719 RESID 140 (K): CB 31.590 31.590 32.163 -0.573 RESID 140 (K): H 7.489 7.489 7.586 -0.097 RESID 141 (I): N 120.495 120.495 120.394 0.101 RESID 141 (I): C 178.242 178.242 177.934 0.308 RESID 141 (I): CA 64.715 64.715 65.332 -0.617 RESID 141 (I): CB 37.361 37.361 37.958 -0.597 RESID 141 (I): H 7.820 7.820 8.012 -0.192 RESID 142 (V): N 118.963 118.963 119.070 -0.107 RESID 142 (V): C 178.837 178.837 178.029 0.808 RESID 142 (V): CA 65.102 65.102 65.591 -0.489 RESID 142 (V): CB 30.802 30.802 31.084 -0.282 RESID 142 (V): H 8.420 8.420 8.238 0.182 RESID 143 (R): N 118.110 118.110 118.226 -0.116 RESID 143 (R): C 177.905 177.905 178.889 -0.984 RESID 143 (R): CA 58.020 58.020 58.789 -0.769 RESID 143 (R): CB 29.103 29.103 30.116 -1.013 RESID 143 (R): H 7.513 7.513 7.915 -0.402 RESID 144 (M): N 118.063 118.063 115.780 2.283 RESID 144 (M): CA 57.002 57.002 56.479 0.523 RESID 144 (M): CB 31.937 31.937 33.382 -1.445 RESID 144 (M): H 7.708 7.708 7.660 0.048 RESID 150 (I): C 175.950 175.950 177.178 -1.228 RESID 150 (I): CA 54.937 54.937 61.425 -6.488 RESID 151 (L): N 121.739 121.739 122.556 -0.817 RESID 151 (L): C 179.081 179.081 177.302 1.779 RESID 151 (L): CA 57.887 57.887 57.619 0.268 RESID 151 (L): CB 40.276 40.276 41.919 -1.643 RESID 151 (L): H 8.088 8.088 8.188 -0.100 RESID 152 (D): N 116.919 116.919 116.852 0.067 RESID 152 (D): CA 54.733 54.733 54.214 0.519 RESID 152 (D): CB 37.577 37.577 41.206 -3.629 RESID 152 (D): H 8.280 8.280 8.618 -0.338 RESID 154 (R): C 175.767 175.767 175.093 0.674 RESID 154 (R): CA 53.765 53.765 54.300 -0.535 RESID 154 (R): CB 31.828 31.828 33.434 -1.606 RESID 155 (Q): N 127.597 127.597 126.169 1.428 RESID 155 (Q): C 177.138 177.138 175.344 1.794 RESID 155 (Q): CA 55.402 55.402 55.968 -0.566 RESID 155 (Q): CB 26.369 26.369 29.502 -3.133 RESID 155 (Q): H 7.702 7.702 7.782 -0.080 RESID 156 (G): N 116.971 116.971 112.729 4.242 RESID 156 (G): C 173.487 173.487 175.040 -1.553 RESID 156 (G): CA 44.620 44.620 43.044 1.576 RESID 156 (G): H 9.766 9.766 8.497 1.269 RESID 157 (P): C 177.024 177.024 177.103 -0.079 RESID 157 (P): CA 65.236 65.236 64.669 0.567 RESID 158 (K): N 115.398 115.398 114.945 0.453 RESID 158 (K): C 175.647 175.647 175.683 -0.036 RESID 158 (K): CA 53.552 53.552 55.221 -1.669 RESID 158 (K): CB 31.288 31.288 33.117 -1.829 RESID 158 (K): H 8.449 8.449 7.997 0.452 RESID 159 (E): N 126.015 126.015 121.693 4.322 RESID 159 (E): C 174.613 174.613 174.774 -0.161 RESID 159 (E): CA 53.094 53.094 53.597 -0.503 RESID 159 (E): CB 30.960 30.960 29.824 1.136 RESID 159 (E): H 6.965 6.965 7.496 -0.531 RESID 160 (P): C 177.549 177.549 177.245 0.304 RESID 160 (P): CA 62.981 62.981 63.272 -0.291 RESID 160 (P): CB 31.569 31.569 32.201 -0.632 RESID 161 (F): N 128.330 128.330 124.938 3.392 RESID 161 (F): C 176.802 176.802 176.904 -0.102 RESID 161 (F): CA 62.509 62.509 62.376 0.133 RESID 161 (F): CB 38.425 38.425 39.764 -1.339 RESID 161 (F): H 9.365 9.365 9.162 0.203 RESID 162 (R): N 115.935 115.935 117.807 -1.872 RESID 162 (R): C 177.306 177.306 177.762 -0.456 RESID 162 (R): CA 59.309 59.309 59.233 0.076 RESID 162 (R): CB 28.973 28.973 29.052 -0.079 RESID 162 (R): H 8.955 8.955 8.488 0.467 RESID 163 (D): N 119.341 119.341 120.804 -1.463 RESID 163 (D): C 178.200 178.200 178.049 0.151 RESID 163 (D): CA 56.673 56.673 56.879 -0.206 RESID 163 (D): CB 39.404 39.404 40.463 -1.059 RESID 163 (D): H 6.915 6.915 7.777 -0.862 RESID 164 (Y): N 124.517 124.517 121.957 2.560 RESID 164 (Y): C 176.010 176.010 176.904 -0.894 RESID 164 (Y): CA 59.022 59.022 61.122 -2.100 RESID 164 (Y): CB 37.334 37.334 38.202 -0.868 RESID 164 (Y): H 7.449 7.449 7.629 -0.180 RESID 165 (V): N 120.308 120.308 118.527 1.781 RESID 165 (V): C 177.809 177.809 178.005 -0.196 RESID 165 (V): CA 66.119 66.119 66.891 -0.772 RESID 165 (V): CB 30.516 30.516 30.475 0.041 RESID 165 (V): H 8.233 8.233 7.921 0.312 RESID 166 (D): N 118.556 118.556 119.363 -0.807 RESID 166 (D): C 178.967 178.967 178.536 0.431 RESID 166 (D): CA 57.397 57.397 57.530 -0.133 RESID 166 (D): CB 40.402 40.402 40.914 -0.512 RESID 166 (D): H 7.477 7.477 7.850 -0.373 RESID 167 (R): N 119.305 119.305 119.025 0.280 RESID 167 (R): C 179.130 179.130 178.732 0.398 RESID 167 (R): CA 59.632 59.632 58.721 0.911 RESID 167 (R): CB 29.301 29.301 29.680 -0.379 RESID 167 (R): H 7.763 7.763 7.922 -0.159 RESID 168 (F): N 124.615 124.615 122.049 2.566 RESID 168 (F): CA 61.879 61.879 61.611 0.268 RESID 168 (F): H 8.964 8.964 8.616 0.348 RESID 193 (N): C 175.073 175.073 173.877 1.196 RESID 193 (N): CA 52.412 52.412 52.306 0.105 RESID 193 (N): CB 37.527 37.527 39.516 -1.989 RESID 194 (A): N 124.930 124.930 122.735 2.195 RESID 194 (A): C 175.707 175.707 176.893 -1.186 RESID 194 (A): CA 51.299 51.299 52.049 -0.750 RESID 194 (A): CB 17.885 17.885 19.534 -1.649 RESID 194 (A): H 7.170 7.170 7.427 -0.257 RESID 195 (N): N 119.594 119.594 119.591 0.003 RESID 195 (N): C 172.979 172.979 175.263 -2.284 RESID 195 (N): CA 50.967 50.967 51.885 -0.918 RESID 195 (N): CB 34.808 34.808 37.184 -2.376 RESID 195 (N): H 8.983 8.983 8.398 0.585 RESID 196 (P): C 178.957 178.957 177.902 1.055 RESID 196 (P): CA 66.313 66.313 66.281 0.033 RESID 196 (P): CB 31.188 31.188 31.693 -0.505 RESID 197 (D): N 115.874 115.874 116.680 -0.806 RESID 197 (D): C 179.114 179.114 178.335 0.779 RESID 197 (D): CA 56.882 56.882 56.566 0.316 RESID 197 (D): CB 40.320 40.320 39.889 0.431 RESID 197 (D): H 7.625 7.625 8.668 -1.043 RESID 198 (C): N 116.924 116.924 119.856 -2.932 RESID 198 (C): C 176.465 176.465 176.143 0.322 RESID 198 (C): CA 63.169 63.169 61.572 1.597 RESID 198 (C): CB 27.167 27.167 28.401 -1.234 RESID 198 (C): H 8.464 8.464 8.984 -0.520 RESID 199 (K): N 122.133 122.133 121.038 1.095 RESID 199 (K): C 178.115 178.115 178.576 -0.461 RESID 199 (K): CA 60.964 60.964 60.056 0.908 RESID 199 (K): CB 31.361 31.361 32.251 -0.890 RESID 199 (K): H 9.412 9.412 8.510 0.902 RESID 200 (T): N 113.262 113.262 114.954 -1.692 RESID 200 (T): C 176.415 176.415 176.557 -0.142 RESID 200 (T): CA 66.219 66.219 66.479 -0.260 RESID 200 (T): CB 68.297 68.297 68.608 -0.311 RESID 200 (T): H 7.494 7.494 7.560 -0.066 RESID 201 (I): N 122.732 122.732 120.818 1.914 RESID 201 (I): C 178.415 178.415 178.252 0.163 RESID 201 (I): CA 63.967 63.967 64.156 -0.189 RESID 201 (I): CB 37.242 37.242 37.841 -0.599 RESID 201 (I): H 6.728 6.728 7.096 -0.368 RESID 202 (L): N 119.251 119.251 120.318 -1.067 RESID 202 (L): C 180.658 180.658 178.911 1.747 RESID 202 (L): CA 57.064 57.064 57.703 -0.639 RESID 202 (L): CB 40.987 40.987 41.418 -0.431 RESID 202 (L): H 8.385 8.385 8.463 -0.078 RESID 203 (K): N 119.240 119.240 118.730 0.510 RESID 203 (K): C 178.347 178.347 177.095 1.252 RESID 203 (K): CA 58.297 58.297 58.013 0.284 RESID 203 (K): CB 30.704 30.704 32.505 -1.800 RESID 203 (K): H 8.395 8.395 8.478 -0.083 RESID 204 (A): N 120.584 120.584 121.142 -0.558 RESID 204 (A): C 178.811 178.811 177.568 1.243 RESID 204 (A): CA 52.939 52.939 51.769 1.171 RESID 204 (A): CB 17.462 17.462 19.302 -1.840 RESID 204 (A): H 7.115 7.115 7.426 -0.311 RESID 205 (L): N 118.684 118.684 120.208 -1.524 RESID 205 (L): C 178.468 178.468 177.594 0.874 RESID 205 (L): CA 55.890 55.890 54.210 1.680 RESID 205 (L): CB 41.404 41.404 42.650 -1.246 RESID 205 (L): H 7.352 7.352 7.252 0.100 RESID 206 (G): N 104.984 104.984 107.437 -2.453 RESID 206 (G): C 171.732 171.732 174.928 -3.196 RESID 206 (G): CA 43.912 43.912 44.328 -0.416 RESID 206 (G): H 7.381 7.381 8.430 -1.049 RESID 207 (P): C 178.227 178.227 177.603 0.624 RESID 207 (P): CA 63.017 63.017 63.917 -0.900 RESID 207 (P): CB 30.945 30.945 32.105 -1.161 RESID 208 (G): N 110.320 110.320 106.849 3.471 RESID 208 (G): C 174.622 174.622 173.990 0.632 RESID 208 (G): CA 44.911 44.911 44.190 0.721 RESID 208 (G): H 8.686 8.686 8.086 0.600 RESID 209 (A): N 123.707 123.707 123.836 -0.129 RESID 209 (A): C 177.737 177.737 177.456 0.281 RESID 209 (A): CA 52.003 52.003 52.548 -0.545 RESID 209 (A): CB 18.744 18.744 19.206 -0.462 RESID 209 (A): H 7.150 7.150 7.712 -0.562 RESID 210 (T): N 113.619 113.619 114.762 -1.143 RESID 210 (T): C 175.876 175.876 175.897 -0.021 RESID 210 (T): CA 60.024 60.024 61.516 -1.492 RESID 210 (T): CB 70.901 70.901 70.269 0.632 RESID 210 (T): H 8.527 8.527 7.906 0.621 RESID 211 (L): N 122.955 122.955 125.861 -2.906 RESID 211 (L): C 179.156 179.156 178.623 0.533 RESID 211 (L): CA 57.708 57.708 58.245 -0.537 RESID 211 (L): CB 40.105 40.105 41.804 -1.699 RESID 211 (L): H 8.744 8.744 8.682 0.062 RESID 212 (E): N 117.895 117.895 118.292 -0.397 RESID 212 (E): C 179.562 179.562 178.734 0.828 RESID 212 (E): CA 59.890 59.890 60.121 -0.231 RESID 212 (E): CB 28.175 28.175 29.120 -0.945 RESID 212 (E): H 8.475 8.475 8.672 -0.197 RESID 213 (E): N 120.952 120.952 120.177 0.775 RESID 213 (E): C 180.145 180.145 178.925 1.220 RESID 213 (E): CA 58.972 58.972 58.831 0.141 RESID 213 (E): CB 28.702 28.702 29.179 -0.477 RESID 213 (E): H 7.697 7.697 7.552 0.145 RESID 214 (M): N 120.336 120.336 119.139 1.197 RESID 214 (M): C 177.479 177.479 178.492 -1.013 RESID 214 (M): CA 59.799 59.799 59.902 -0.103 RESID 214 (M): CB 32.189 32.189 32.564 -0.375 RESID 214 (M): H 8.425 8.425 8.343 0.082 RESID 215 (M): N 117.288 117.288 119.697 -2.409 RESID 215 (M): C 179.727 179.727 178.136 1.591 RESID 215 (M): CA 58.940 58.940 59.709 -0.769 RESID 215 (M): CB 31.779 31.779 32.788 -1.009 RESID 215 (M): H 8.724 8.724 8.408 0.316 RESID 216 (T): N 117.071 117.071 115.615 1.456 RESID 216 (T): C 176.723 176.723 177.135 -0.412 RESID 216 (T): CA 66.075 66.075 66.208 -0.133 RESID 216 (T): CB 68.086 68.086 68.766 -0.680 RESID 216 (T): H 8.249 8.249 7.952 0.297 RESID 217 (A): N 123.326 123.326 124.523 -1.197 RESID 217 (A): C 179.598 179.598 178.452 1.146 RESID 217 (A): CA 54.428 54.428 54.387 0.041 RESID 217 (A): CB 18.026 18.026 18.597 -0.571 RESID 217 (A): H 7.888 7.888 8.109 -0.221 RESID 218 (C): N 111.345 111.345 116.311 -4.966 RESID 218 (C): C 175.569 175.569 173.914 1.655 RESID 218 (C): CA 59.945 59.945 58.468 1.477 RESID 218 (C): CB 27.627 27.627 28.186 -0.559 RESID 218 (C): H 7.323 7.323 7.676 -0.353 RESID 219 (Q): N 122.489 122.489 121.469 1.020 RESID 219 (Q): C 176.515 176.515 176.338 0.177 RESID 219 (Q): CA 57.867 57.867 57.277 0.590 RESID 219 (Q): CB 27.685 27.685 28.935 -1.250 RESID 219 (Q): H 7.449 7.449 7.390 0.059 RESID 220 (G): N 109.961 109.961 114.047 -4.086 RESID 220 (G): C 174.537 174.537 174.071 0.466 RESID 220 (G): CA 44.908 44.908 45.462 -0.554 RESID 220 (G): H 8.537 8.537 8.721 -0.184 N HA C CA CB H RESID 3 (V): -3.447 ----- -0.197 -1.959 -1.987 -0.123 RESID 4 (Q): 0.818 ----- 1.730 0.441 -0.215 -0.101 RESID 5 (N): 3.074 ----- -0.299 -2.579 -1.690 -0.000 RESID 6 (L): -4.616 ----- 0.625 0.109 -1.342 -0.497 RESID 7 (Q): -0.680 ----- -0.293 0.188 -0.735 -0.793 RESID 8 (G): 1.080 ----- 0.171 -0.238 ----- 0.439 RESID 9 (Q): 1.220 ----- -0.406 -1.184 -0.436 -0.164 RESID 10 (M): -1.810 ----- -0.394 -0.328 -0.599 -0.197 RESID 11 (V): 0.572 ----- 0.133 0.860 0.288 0.118 RESID 12 (H): 3.500 ----- ----- 3.135 1.838 0.805 RESID 13 (Q): 1.298 ----- -0.817 -0.746 0.744 -0.268 RESID 14 (A): -3.343 ----- 0.046 -0.598 -1.533 -0.159 RESID 15 (I): 0.397 ----- -2.078 0.039 -0.428 -0.212 RESID 16 (S): 1.588 ----- -0.279 -1.155 -0.590 0.073 RESID 17 (P): ----- ----- 0.331 -0.341 -0.685 ----- RESID 18 (R): -0.982 ----- 0.960 -0.392 -1.028 -0.689 RESID 19 (T): 1.076 ----- -0.618 -1.010 -0.990 -0.095 RESID 20 (L): -1.503 ----- 0.236 -0.382 -1.454 -0.514 RESID 21 (N): -1.111 ----- -0.288 -0.492 -0.339 0.120 RESID 22 (A): -1.238 ----- ----- -0.708 -0.755 -0.345 RESID 23 (W): ----- ----- -2.199 -2.056 ----- ----- RESID 24 (V): -1.286 ----- 0.784 0.377 -0.858 0.008 RESID 25 (K): -2.921 ----- 0.251 -1.294 -1.506 0.144 RESID 26 (V): ----- ----- -0.427 -1.109 ----- ----- RESID 27 (V): 1.539 ----- 1.568 -0.998 ----- -0.065 RESID 28 (E): 1.662 ----- -0.733 -0.591 -0.425 0.683 RESID 29 (E): -1.420 ----- -0.235 0.284 -0.426 -0.052 RESID 30 (K): -3.632 ----- 1.042 0.983 1.515 0.034 RESID 31 (A): 0.229 ----- -2.668 -1.811 -1.962 0.494 RESID 32 (F): -2.940 ----- 0.006 1.764 -1.586 -0.999 RESID 33 (S): -3.698 ----- -1.068 -0.790 -0.315 -0.398 RESID 34 (P): ----- ----- 0.047 0.275 -0.989 ----- RESID 35 (E): -1.440 ----- -1.388 -0.658 -0.146 -0.238 RESID 36 (V): -2.318 ----- -0.957 -1.575 -0.512 0.210 RESID 37 (I): -0.938 ----- 0.409 0.024 -1.392 -0.087 RESID 38 (P): ----- ----- 1.157 -1.009 -1.975 ----- RESID 39 (M): -0.264 ----- -1.022 0.304 -0.440 -0.536 RESID 40 (F): -0.270 ----- 1.357 -0.573 -1.226 -0.238 RESID 41 (S): -1.909 ----- -0.717 0.954 ----- 0.210 RESID 42 (A): -2.548 ----- 0.278 -0.422 -1.143 0.154 RESID 43 (L): ----- ----- -1.645 -1.250 ----- ----- RESID 44 (S): -2.351 ----- 0.300 -0.475 -0.056 -0.514 RESID 45 (E): 2.766 ----- 0.784 0.472 -0.760 -0.247 RESID 46 (G): 5.034 ----- 0.407 0.237 ----- 0.606 RESID 47 (A): -4.368 ----- 1.413 0.630 -0.222 -0.033 RESID 48 (T): -6.429 ----- 0.030 -0.575 0.264 0.695 RESID 49 (P): ----- ----- -1.754 0.317 -1.908 ----- RESID 50 (Q): 0.067 ----- 0.793 0.789 0.290 0.210 RESID 51 (D): 0.373 ----- -0.731 -0.023 0.178 0.311 RESID 52 (L): 0.549 ----- -0.031 -0.227 -2.434 -0.252 RESID 53 (N): 1.475 ----- 0.628 -0.149 -1.909 0.238 RESID 54 (T): 2.315 ----- 0.274 -0.177 -1.065 0.365 RESID 55 (M): 0.840 ----- 0.420 2.388 0.601 -0.081 RESID 56 (L): 1.310 ----- -0.648 0.252 -1.127 0.514 RESID 57 (N): -1.267 ----- -0.558 -1.612 -1.002 -0.175 RESID 58 (T): -3.973 ----- -0.779 -2.304 -0.348 -0.329 RESID 59 (V): 4.368 ----- -0.408 2.785 -0.076 -0.275 RESID 60 (G): 2.178 ----- -0.756 -2.287 ----- 0.722 RESID 61 (G): 1.052 ----- -1.403 -0.966 ----- -0.051 RESID 62 (H): -3.804 ----- ----- -0.218 0.482 0.646 RESID 63 (Q): -4.159 ----- 1.725 0.858 -1.104 0.345 RESID 64 (A): -1.397 ----- 1.529 0.283 -1.070 0.214 RESID 65 (A): 1.545 ----- 0.228 -0.486 -0.967 -0.040 RESID 66 (M): -2.914 ----- 1.068 -2.903 -2.962 -0.210 RESID 67 (Q): 2.722 ----- 0.070 -0.595 -1.676 -0.063 RESID 68 (M): -0.485 ----- 1.455 0.821 -0.419 -0.099 RESID 69 (L): 2.450 ----- 0.183 -0.362 -0.926 -0.059 RESID 70 (K): -0.489 ----- 0.235 -0.854 -1.442 -0.037 RESID 71 (E): 1.394 ----- 0.061 -0.130 -0.746 0.230 RESID 72 (T): 0.416 ----- -0.498 -0.377 -0.268 0.026 RESID 73 (I): 0.977 ----- -0.716 -0.563 -0.840 -0.315 RESID 74 (N): -0.698 ----- 1.201 -0.941 -1.350 -0.363 RESID 75 (E): 2.078 ----- 0.774 -0.551 -1.031 0.063 RESID 76 (E): 2.155 ----- 0.962 -0.577 -2.204 -0.012 RESID 77 (A): 3.017 ----- -0.696 -0.445 -1.328 0.324 RESID 78 (A): -0.642 ----- 2.002 -0.787 -1.472 -0.232 RESID 79 (E): 1.462 ----- 0.286 -0.816 -1.231 0.036 RESID 80 (W): 0.131 ----- 1.529 0.968 -0.792 -0.232 RESID 81 (D): 1.330 ----- 0.231 0.322 -1.551 0.002 RESID 82 (R): 2.821 ----- -0.292 0.828 -0.243 0.345 RESID 83 (L): -1.809 ----- 0.058 -1.117 -0.843 -0.300 RESID 84 (H): 1.133 ----- ----- -0.075 -2.004 -0.288 RESID 85 (P): ----- ----- 0.731 0.217 -1.257 ----- RESID 86 (V): 1.194 ----- 0.945 -0.905 -0.233 -0.099 RESID 87 (H): -0.144 ----- ----- -0.159 -1.411 0.277 RESID 88 (A): -0.064 ----- -0.213 -0.774 -0.771 -0.162 RESID 89 (G): 0.413 ----- -1.691 -0.130 ----- -0.257 RESID 90 (P): ----- ----- 0.650 -0.468 -1.361 ----- RESID 91 (I): 4.431 ----- 0.276 -0.741 -1.110 0.193 RESID 92 (A): 0.874 ----- -2.264 -0.570 -1.238 -0.194 RESID 93 (P): ----- ----- 1.016 -0.937 -1.248 ----- RESID 94 (G): 8.572 ----- 0.571 0.047 ----- 0.475 RESID 95 (Q): 1.136 ----- -0.197 0.104 -2.369 -0.077 RESID 96 (M): 2.072 ----- 0.086 0.068 -0.958 0.025 RESID 97 (R): -1.101 ----- -1.378 -1.572 -2.428 0.025 RESID 98 (E): -1.620 ----- -0.494 -1.001 -0.965 -0.087 RESID 99 (P): ----- ----- 1.056 0.279 ----- ----- RESID 100 (R): 0.881 ----- 0.233 -2.145 -2.998 1.257 RESID 101 (G): 8.468 ----- -0.025 0.496 ----- 2.293 RESID 102 (S): -0.381 ----- 1.140 -0.482 -1.029 0.794 RESID 103 (D): -0.461 ----- 1.755 -0.572 0.269 -0.035 RESID 104 (I): 7.086 ----- -3.800 1.261 -1.693 -0.061 RESID 105 (A): -5.674 ----- 0.066 -1.484 -1.636 -0.644 RESID 106 (G): -3.726 ----- -1.692 -1.198 ----- -0.460 RESID 107 (T): -2.392 ----- 1.145 -1.638 -0.850 0.295 RESID 108 (T): -4.529 ----- -0.736 -0.702 -0.864 -0.496 RESID 109 (S): -4.045 ----- 0.618 -3.074 0.681 -0.715 RESID 110 (T): -1.582 ----- 0.012 -1.460 0.009 0.225 RESID 111 (L): 0.236 ----- -0.863 -0.982 -1.514 0.024 RESID 112 (Q): -1.560 ----- 1.319 -0.414 -1.061 -0.793 RESID 113 (E): 1.166 ----- -1.324 -0.749 -0.864 -0.080 RESID 114 (Q): -1.131 ----- -0.238 0.151 -1.924 -0.246 RESID 115 (I): -1.288 ----- 0.993 1.414 0.601 -0.112 RESID 116 (G): 2.877 ----- 0.313 -0.094 ----- -0.092 RESID 117 (W): 0.396 ----- 0.675 2.596 -2.802 0.457 RESID 118 (M): -1.194 ----- 0.191 0.452 0.977 0.126 RESID 119 (T): -3.052 ----- -0.773 -0.871 0.383 0.035 RESID 120 (H): 0.313 ----- ----- 0.316 -3.541 -0.639 RESID 121 (N): 0.293 ----- -0.475 -1.666 1.178 0.176 RESID 123 (P): ----- ----- 1.487 0.376 -0.505 ----- RESID 124 (I): 0.769 ----- 1.502 1.496 -0.832 -0.467 RESID 125 (P): ----- ----- -0.540 -0.026 -1.573 ----- RESID 126 (V): -0.746 ----- -0.389 -0.346 -0.996 0.984 RESID 127 (G): -2.271 ----- -0.999 -0.645 ----- -0.983 RESID 128 (E): -0.265 ----- 0.679 -1.943 -0.670 -0.024 RESID 129 (I): 1.223 ----- -1.283 1.348 0.472 -0.025 RESID 130 (Y): -2.955 ----- 0.915 -4.482 -1.954 -0.544 RESID 131 (K): -2.602 ----- -1.219 0.246 -1.070 0.119 RESID 132 (R): -1.251 ----- 0.169 0.252 -1.336 -0.349 RESID 133 (W): 2.696 ----- -0.572 -1.072 0.168 0.253 RESID 134 (I): -0.638 ----- -0.036 -0.830 -0.567 0.448 RESID 135 (I): 1.567 ----- 0.373 0.382 -1.133 0.594 RESID 136 (L): 2.006 ----- 1.827 0.330 -1.112 -0.025 RESID 137 (G): 1.532 ----- -0.586 -0.104 ----- 0.109 RESID 138 (L): 0.765 ----- 0.277 -0.250 -0.509 1.069 RESID 139 (N): 0.133 ----- 0.085 -0.151 -0.010 0.243 RESID 140 (K): -0.190 ----- -0.256 0.719 -0.573 -0.097 RESID 141 (I): 0.101 ----- 0.308 -0.617 -0.597 -0.192 RESID 142 (V): -0.107 ----- 0.808 -0.489 -0.282 0.182 RESID 143 (R): -0.116 ----- -0.984 -0.769 -1.013 -0.402 RESID 144 (M): 2.283 ----- ----- 0.523 -1.445 0.048 RESID 150 (I): ----- ----- -1.228 -6.488 ----- ----- RESID 151 (L): -0.817 ----- 1.779 0.268 -1.643 -0.100 RESID 152 (D): 0.067 ----- ----- 0.519 -3.629 -0.338 RESID 154 (R): ----- ----- 0.674 -0.535 -1.606 ----- RESID 155 (Q): 1.428 ----- 1.794 -0.566 -3.133 -0.080 RESID 156 (G): 4.242 ----- -1.553 1.576 ----- 1.269 RESID 157 (P): ----- ----- -0.079 0.567 ----- ----- RESID 158 (K): 0.453 ----- -0.036 -1.669 -1.829 0.452 RESID 159 (E): 4.322 ----- -0.161 -0.503 1.136 -0.531 RESID 160 (P): ----- ----- 0.304 -0.291 -0.632 ----- RESID 161 (F): 3.392 ----- -0.102 0.133 -1.339 0.203 RESID 162 (R): -1.872 ----- -0.456 0.076 -0.079 0.467 RESID 163 (D): -1.463 ----- 0.151 -0.206 -1.059 -0.862 RESID 164 (Y): 2.560 ----- -0.894 -2.100 -0.868 -0.180 RESID 165 (V): 1.781 ----- -0.196 -0.772 0.041 0.312 RESID 166 (D): -0.807 ----- 0.431 -0.133 -0.512 -0.373 RESID 167 (R): 0.280 ----- 0.398 0.911 -0.379 -0.159 RESID 168 (F): 2.566 ----- ----- 0.268 ----- 0.348 RESID 193 (N): ----- ----- 1.196 0.105 -1.989 ----- RESID 194 (A): 2.195 ----- -1.186 -0.750 -1.649 -0.257 RESID 195 (N): 0.003 ----- -2.284 -0.918 -2.376 0.585 RESID 196 (P): ----- ----- 1.055 0.033 -0.505 ----- RESID 197 (D): -0.806 ----- 0.779 0.316 0.431 -1.043 RESID 198 (C): -2.932 ----- 0.322 1.597 -1.234 -0.520 RESID 199 (K): 1.095 ----- -0.461 0.908 -0.890 0.902 RESID 200 (T): -1.692 ----- -0.142 -0.260 -0.311 -0.066 RESID 201 (I): 1.914 ----- 0.163 -0.189 -0.599 -0.368 RESID 202 (L): -1.067 ----- 1.747 -0.639 -0.431 -0.078 RESID 203 (K): 0.510 ----- 1.252 0.284 -1.800 -0.083 RESID 204 (A): -0.558 ----- 1.243 1.171 -1.840 -0.311 RESID 205 (L): -1.524 ----- 0.874 1.680 -1.246 0.100 RESID 206 (G): -2.453 ----- -3.196 -0.416 ----- -1.049 RESID 207 (P): ----- ----- 0.624 -0.900 -1.161 ----- RESID 208 (G): 3.471 ----- 0.632 0.721 ----- 0.600 RESID 209 (A): -0.129 ----- 0.281 -0.545 -0.462 -0.562 RESID 210 (T): -1.143 ----- -0.021 -1.492 0.632 0.621 RESID 211 (L): -2.906 ----- 0.533 -0.537 -1.699 0.062 RESID 212 (E): -0.397 ----- 0.828 -0.231 -0.945 -0.197 RESID 213 (E): 0.775 ----- 1.220 0.141 -0.477 0.145 RESID 214 (M): 1.197 ----- -1.013 -0.103 -0.375 0.082 RESID 215 (M): -2.409 ----- 1.591 -0.769 -1.009 0.316 RESID 216 (T): 1.456 ----- -0.412 -0.133 -0.680 0.297 RESID 217 (A): -1.197 ----- 1.146 0.041 -0.571 -0.221 RESID 218 (C): -4.966 ----- 1.655 1.477 -0.559 -0.353 RESID 219 (Q): 1.020 ----- 0.177 0.590 -1.250 0.059 RESID 220 (G): -4.086 ----- 0.466 -0.554 ----- -0.184 DATA CS_STAT_INFO N RMS: 2.414 ppm Count: 168 Average Difference: 0.030 +/- 2.421 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.013 ppm Count: 179 Average Difference: -0.065 +/- 1.014 ppm DATA CS_STAT_INFO CA RMS: 1.158 ppm Count: 188 Average Difference: 0.297 +/- 1.122 ppm DATA CS_STAT_INFO CB RMS: 1.289 ppm Count: 164 Average Difference: 0.913 +/- 0.913 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 168 Average Difference: -0.001 +/- 0.453 ppm ############################################################################ For conformer 69: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 116.953 4.844 RESID 2 (I): C 175.076 175.076 174.636 0.440 RESID 2 (I): CA 60.065 60.065 59.609 0.456 RESID 2 (I): CB 36.922 36.922 41.098 -4.176 RESID 2 (I): H 8.833 8.833 7.931 0.902 RESID 3 (V): N 123.386 123.386 124.304 -0.918 RESID 3 (V): C 173.600 173.600 173.892 -0.292 RESID 3 (V): CA 58.889 58.889 60.685 -1.796 RESID 3 (V): CB 34.329 34.329 36.712 -2.383 RESID 3 (V): H 8.866 8.866 8.939 -0.073 RESID 4 (Q): N 122.509 122.509 122.222 0.287 RESID 4 (Q): C 176.878 176.878 175.659 1.219 RESID 4 (Q): CA 54.598 54.598 54.492 0.106 RESID 4 (Q): CB 29.830 29.830 30.771 -0.941 RESID 4 (Q): H 8.295 8.295 8.427 -0.132 RESID 5 (N): N 124.919 124.919 123.454 1.465 RESID 5 (N): C 177.265 177.265 177.722 -0.457 RESID 5 (N): CA 50.735 50.735 53.701 -2.966 RESID 5 (N): CB 38.044 38.044 39.557 -1.513 RESID 5 (N): H 8.826 8.826 8.826 -0.000 RESID 6 (L): N 119.054 119.054 122.666 -3.612 RESID 6 (L): C 178.117 178.117 177.391 0.726 RESID 6 (L): CA 57.091 57.091 57.076 0.015 RESID 6 (L): CB 40.486 40.486 41.513 -1.027 RESID 6 (L): H 8.122 8.122 8.650 -0.528 RESID 7 (Q): N 116.418 116.418 117.356 -0.938 RESID 7 (Q): C 176.219 176.219 176.484 -0.265 RESID 7 (Q): CA 55.744 55.744 55.518 0.226 RESID 7 (Q): CB 27.704 27.704 28.507 -0.803 RESID 7 (Q): H 7.508 7.508 8.075 -0.567 RESID 8 (G): N 108.195 108.195 107.167 1.028 RESID 8 (G): C 174.173 174.173 173.968 0.205 RESID 8 (G): CA 44.989 44.989 45.203 -0.214 RESID 8 (G): H 8.030 8.030 7.659 0.371 RESID 9 (Q): N 120.479 120.479 119.191 1.288 RESID 9 (Q): C 175.131 175.131 175.553 -0.422 RESID 9 (Q): CA 53.889 53.889 55.004 -1.115 RESID 9 (Q): CB 28.735 28.735 29.151 -0.416 RESID 9 (Q): H 7.856 7.856 8.035 -0.179 RESID 10 (M): N 121.290 121.290 122.577 -1.287 RESID 10 (M): C 175.928 175.928 176.549 -0.621 RESID 10 (M): CA 53.759 53.759 53.843 -0.084 RESID 10 (M): CB 30.347 30.347 31.060 -0.713 RESID 10 (M): H 8.403 8.403 8.623 -0.220 RESID 11 (V): N 120.364 120.364 119.936 0.428 RESID 11 (V): C 174.208 174.208 174.246 -0.038 RESID 11 (V): CA 59.235 59.235 58.867 0.368 RESID 11 (V): CB 34.606 34.606 35.206 -0.600 RESID 11 (V): H 9.036 9.036 8.891 0.145 RESID 12 (H): N 121.877 121.877 121.410 0.467 RESID 12 (H): CA 56.827 56.827 56.217 0.610 RESID 12 (H): CB 31.713 31.713 31.095 0.618 RESID 12 (H): H 8.642 8.642 8.424 0.218 RESID 13 (Q): N 126.102 126.102 126.818 -0.716 RESID 13 (Q): C 173.703 173.703 174.297 -0.594 RESID 13 (Q): CA 53.626 53.626 54.165 -0.539 RESID 13 (Q): CB 31.524 31.524 30.814 0.710 RESID 13 (Q): H 7.905 7.905 7.877 0.028 RESID 14 (A): N 125.798 125.798 126.951 -1.153 RESID 14 (A): C 178.115 178.115 178.147 -0.032 RESID 14 (A): CA 51.739 51.739 52.234 -0.496 RESID 14 (A): CB 18.009 18.009 19.678 -1.669 RESID 14 (A): H 8.248 8.248 8.417 -0.169 RESID 15 (I): N 121.853 121.853 119.217 2.636 RESID 15 (I): C 174.670 174.670 176.055 -1.385 RESID 15 (I): CA 61.604 61.604 61.478 0.126 RESID 15 (I): CB 37.613 37.613 38.016 -0.403 RESID 15 (I): H 8.207 8.207 8.212 -0.005 RESID 16 (S): N 123.681 123.681 120.178 3.503 RESID 16 (S): C 174.298 174.298 174.419 -0.121 RESID 16 (S): CA 55.823 55.823 57.241 -1.418 RESID 16 (S): CB 63.057 63.057 63.254 -0.197 RESID 16 (S): H 8.391 8.391 8.161 0.230 RESID 17 (P): C 178.827 178.827 178.393 0.434 RESID 17 (P): CA 65.038 65.038 65.412 -0.374 RESID 17 (P): CB 31.142 31.142 31.810 -0.668 RESID 18 (R): N 116.467 116.467 116.727 -0.260 RESID 18 (R): C 179.351 179.351 178.559 0.792 RESID 18 (R): CA 58.853 58.853 58.976 -0.123 RESID 18 (R): CB 28.926 28.926 29.675 -0.749 RESID 18 (R): H 7.914 7.914 8.681 -0.767 RESID 19 (T): N 119.838 119.838 115.410 4.428 RESID 19 (T): C 175.796 175.796 176.430 -0.634 RESID 19 (T): CA 65.919 65.919 66.156 -0.237 RESID 19 (T): CB 67.762 67.762 68.715 -0.953 RESID 19 (T): H 7.620 7.620 7.794 -0.174 RESID 20 (L): N 121.383 121.383 123.671 -2.288 RESID 20 (L): C 178.591 178.591 178.808 -0.217 RESID 20 (L): CA 57.802 57.802 58.459 -0.657 RESID 20 (L): CB 40.426 40.426 42.024 -1.598 RESID 20 (L): H 7.963 7.963 8.568 -0.605 RESID 21 (N): N 116.284 116.284 117.522 -1.238 RESID 21 (N): C 177.526 177.526 177.540 -0.014 RESID 21 (N): CA 55.679 55.679 56.169 -0.490 RESID 21 (N): CB 37.657 37.657 38.306 -0.649 RESID 21 (N): H 8.518 8.518 8.345 0.173 RESID 22 (A): N 122.464 122.464 123.359 -0.895 RESID 22 (A): CA 54.486 54.486 55.172 -0.686 RESID 22 (A): CB 17.409 17.409 18.125 -0.716 RESID 22 (A): H 7.686 7.686 7.973 -0.287 RESID 23 (W): C 175.906 175.906 178.035 -2.129 RESID 23 (W): CA 58.118 58.118 59.960 -1.842 RESID 24 (V): N 118.364 118.364 119.747 -1.383 RESID 24 (V): C 178.306 178.306 177.623 0.683 RESID 24 (V): CA 66.121 66.121 64.685 1.436 RESID 24 (V): CB 30.675 30.675 31.273 -0.598 RESID 24 (V): H 8.211 8.211 8.180 0.031 RESID 25 (K): N 118.058 118.058 121.014 -2.956 RESID 25 (K): C 178.704 178.704 178.797 -0.093 RESID 25 (K): CA 58.386 58.386 59.527 -1.141 RESID 25 (K): CB 30.792 30.792 32.324 -1.532 RESID 25 (K): H 7.664 7.664 7.553 0.111 RESID 26 (V): C 177.469 177.469 178.053 -0.584 RESID 26 (V): CA 65.601 65.601 66.606 -1.005 RESID 27 (V): N 120.450 120.450 118.892 1.558 RESID 27 (V): C 179.017 179.017 177.379 1.638 RESID 27 (V): CA 65.332 65.332 66.066 -0.733 RESID 27 (V): H 7.267 7.267 7.377 -0.110 RESID 28 (E): N 120.013 120.013 118.603 1.410 RESID 28 (E): C 178.548 178.548 179.283 -0.735 RESID 28 (E): CA 58.829 58.829 59.358 -0.530 RESID 28 (E): CB 28.996 28.996 29.575 -0.579 RESID 28 (E): H 8.152 8.152 7.499 0.653 RESID 29 (E): N 116.341 116.341 117.736 -1.395 RESID 29 (E): C 178.425 178.425 178.570 -0.145 RESID 29 (E): CA 58.074 58.074 57.944 0.130 RESID 29 (E): CB 29.963 29.963 30.378 -0.415 RESID 29 (E): H 8.016 8.016 8.060 -0.044 RESID 30 (K): N 115.917 115.917 119.442 -3.525 RESID 30 (K): C 176.723 176.723 175.905 0.818 RESID 30 (K): CA 54.979 54.979 53.975 1.004 RESID 30 (K): CB 31.428 31.428 30.264 1.164 RESID 30 (K): H 8.305 8.305 8.221 0.084 RESID 31 (A): N 123.568 123.568 123.452 0.116 RESID 31 (A): C 174.002 174.002 176.779 -2.777 RESID 31 (A): CA 52.659 52.659 54.451 -1.792 RESID 31 (A): CB 16.561 16.561 18.505 -1.944 RESID 31 (A): H 7.776 7.776 7.287 0.489 RESID 32 (F): N 113.734 113.734 117.397 -3.663 RESID 32 (F): C 174.655 174.655 174.533 0.122 RESID 32 (F): CA 57.609 57.609 56.075 1.534 RESID 32 (F): CB 36.684 36.684 38.061 -1.377 RESID 32 (F): H 7.165 7.165 8.118 -0.953 RESID 33 (S): N 114.771 114.771 117.826 -3.055 RESID 33 (S): C 173.330 173.330 174.609 -1.279 RESID 33 (S): CA 56.575 56.575 56.006 0.569 RESID 33 (S): CB 62.710 62.710 64.101 -1.391 RESID 33 (S): H 7.103 7.103 7.571 -0.468 RESID 34 (P): C 178.587 178.587 178.127 0.460 RESID 34 (P): CA 65.758 65.758 65.188 0.570 RESID 34 (P): CB 30.853 30.853 31.734 -0.881 RESID 35 (E): N 116.146 116.146 117.936 -1.790 RESID 35 (E): C 177.344 177.344 178.097 -0.753 RESID 35 (E): CA 58.325 58.325 58.613 -0.288 RESID 35 (E): CB 28.896 28.896 29.015 -0.118 RESID 35 (E): H 8.524 8.524 7.660 0.864 RESID 36 (V): N 117.234 117.234 119.319 -2.085 RESID 36 (V): C 176.812 176.812 177.212 -0.400 RESID 36 (V): CA 64.662 64.662 65.843 -1.181 RESID 36 (V): CB 30.815 30.815 31.789 -0.974 RESID 36 (V): H 8.182 8.182 7.856 0.326 RESID 37 (I): N 119.576 119.576 120.623 -1.047 RESID 37 (I): C 175.364 175.364 174.898 0.466 RESID 37 (I): CA 67.294 67.294 67.182 0.112 RESID 37 (I): CB 34.073 34.073 35.546 -1.473 RESID 37 (I): H 7.438 7.438 7.577 -0.139 RESID 38 (P): C 180.208 180.208 178.857 1.351 RESID 38 (P): CA 64.949 64.949 66.037 -1.088 RESID 38 (P): CB 29.647 29.647 31.402 -1.755 RESID 39 (M): N 116.366 116.366 117.072 -0.706 RESID 39 (M): C 177.328 177.328 178.160 -0.832 RESID 39 (M): CA 57.774 57.774 57.716 0.058 RESID 39 (M): CB 31.107 31.107 31.714 -0.607 RESID 39 (M): H 7.018 7.018 7.573 -0.555 RESID 40 (F): N 120.980 120.980 121.091 -0.111 RESID 40 (F): C 178.739 178.739 177.398 1.341 RESID 40 (F): CA 61.458 61.458 61.371 0.087 RESID 40 (F): CB 37.615 37.615 38.759 -1.144 RESID 40 (F): H 8.748 8.748 8.924 -0.176 RESID 41 (S): N 114.837 114.837 114.761 0.076 RESID 41 (S): C 175.784 175.784 176.595 -0.811 RESID 41 (S): CA 61.979 61.979 61.367 0.612 RESID 41 (S): H 8.327 8.327 8.007 0.320 RESID 42 (A): N 122.409 122.409 124.282 -1.873 RESID 42 (A): C 180.423 180.423 179.956 0.467 RESID 42 (A): CA 54.191 54.191 54.709 -0.518 RESID 42 (A): CB 17.418 17.418 18.557 -1.139 RESID 42 (A): H 7.703 7.703 7.559 0.144 RESID 43 (L): C 176.663 176.663 177.658 -0.995 RESID 43 (L): CA 55.701 55.701 57.014 -1.313 RESID 44 (S): N 109.630 109.630 111.482 -1.852 RESID 44 (S): C 174.789 174.789 173.504 1.285 RESID 44 (S): CA 57.060 57.060 58.151 -1.091 RESID 44 (S): CB 62.801 62.801 62.892 -0.092 RESID 44 (S): H 7.083 7.083 7.360 -0.277 RESID 45 (E): N 125.573 125.573 121.561 4.012 RESID 45 (E): C 178.209 178.209 177.462 0.747 RESID 45 (E): CA 57.828 57.828 57.402 0.426 RESID 45 (E): CB 28.286 28.286 29.165 -0.879 RESID 45 (E): H 7.005 7.005 7.174 -0.169 RESID 46 (G): N 115.883 115.883 110.877 5.006 RESID 46 (G): C 174.335 174.335 173.906 0.429 RESID 46 (G): CA 45.438 45.438 45.164 0.274 RESID 46 (G): H 9.218 9.218 8.595 0.623 RESID 47 (A): N 120.289 120.289 124.822 -4.533 RESID 47 (A): C 178.457 178.457 177.211 1.246 RESID 47 (A): CA 52.699 52.699 52.118 0.581 RESID 47 (A): CB 19.300 19.300 19.424 -0.124 RESID 47 (A): H 7.425 7.425 7.496 -0.071 RESID 48 (T): N 109.456 109.456 116.194 -6.738 RESID 48 (T): C 174.625 174.625 174.732 -0.107 RESID 48 (T): CA 59.497 59.497 60.199 -0.702 RESID 48 (T): CB 68.913 68.913 68.402 0.511 RESID 48 (T): H 8.714 8.714 8.148 0.566 RESID 49 (P): C 176.943 176.943 178.430 -1.487 RESID 49 (P): CA 66.751 66.751 66.389 0.362 RESID 49 (P): CB 29.736 29.736 31.585 -1.849 RESID 50 (Q): N 116.430 116.430 117.162 -0.732 RESID 50 (Q): C 178.919 178.919 177.703 1.216 RESID 50 (Q): CA 59.693 59.693 59.020 0.673 RESID 50 (Q): CB 28.084 28.084 27.676 0.408 RESID 50 (Q): H 8.343 8.343 8.585 -0.242 RESID 51 (D): N 120.777 120.777 120.460 0.317 RESID 51 (D): C 178.224 178.224 179.075 -0.851 RESID 51 (D): CA 57.243 57.243 57.417 -0.174 RESID 51 (D): CB 40.659 40.659 40.581 0.078 RESID 51 (D): H 7.911 7.911 7.714 0.197 RESID 52 (L): N 120.348 120.348 119.652 0.696 RESID 52 (L): C 178.982 178.982 178.800 0.182 RESID 52 (L): CA 57.719 57.719 58.102 -0.383 RESID 52 (L): CB 39.370 39.370 41.726 -2.356 RESID 52 (L): H 8.047 8.047 8.349 -0.302 RESID 53 (N): N 118.184 118.184 117.482 0.702 RESID 53 (N): C 178.149 178.149 177.379 0.770 RESID 53 (N): CA 56.040 56.040 56.658 -0.618 RESID 53 (N): CB 36.716 36.716 38.895 -2.179 RESID 53 (N): H 8.598 8.598 8.427 0.171 RESID 54 (T): N 120.221 120.221 118.129 2.092 RESID 54 (T): C 177.093 177.093 176.906 0.187 RESID 54 (T): CA 66.747 66.747 66.840 -0.092 RESID 54 (T): CB 67.605 67.605 68.670 -1.065 RESID 54 (T): H 8.376 8.376 8.078 0.298 RESID 55 (M): N 120.351 120.351 119.716 0.635 RESID 55 (M): C 179.471 179.471 178.853 0.618 RESID 55 (M): CA 59.922 59.922 57.274 2.648 RESID 55 (M): CB 32.091 32.091 31.676 0.415 RESID 55 (M): H 7.899 7.899 8.023 -0.124 RESID 56 (L): N 121.056 121.056 121.005 0.051 RESID 56 (L): C 178.977 178.977 179.198 -0.221 RESID 56 (L): CA 57.792 57.792 57.964 -0.172 RESID 56 (L): CB 40.223 40.223 41.900 -1.677 RESID 56 (L): H 8.531 8.531 8.030 0.501 RESID 57 (N): N 116.462 116.462 117.799 -1.337 RESID 57 (N): C 177.102 177.102 178.183 -1.081 RESID 57 (N): CA 54.773 54.773 55.961 -1.188 RESID 57 (N): CB 37.592 37.592 38.442 -0.850 RESID 57 (N): H 8.376 8.376 8.659 -0.283 RESID 58 (T): N 111.759 111.759 115.611 -3.852 RESID 58 (T): C 174.958 174.958 175.538 -0.580 RESID 58 (T): CA 63.640 63.640 65.411 -1.771 RESID 58 (T): CB 69.069 69.069 69.438 -0.369 RESID 58 (T): H 7.485 7.485 7.744 -0.259 RESID 59 (V): N 120.111 120.111 116.028 4.083 RESID 59 (V): C 175.994 175.994 176.231 -0.237 RESID 59 (V): CA 62.564 62.564 59.738 2.826 RESID 59 (V): CB 30.523 30.523 30.736 -0.213 RESID 59 (V): H 7.304 7.304 7.561 -0.257 RESID 60 (G): N 113.268 113.268 111.098 2.170 RESID 60 (G): C 174.472 174.472 175.240 -0.768 RESID 60 (G): CA 44.892 44.892 47.183 -2.291 RESID 60 (G): H 8.192 8.192 7.469 0.723 RESID 61 (G): N 108.982 108.982 107.965 1.017 RESID 61 (G): C 173.931 173.931 175.346 -1.415 RESID 61 (G): CA 44.891 44.891 45.851 -0.960 RESID 61 (G): H 8.208 8.208 8.266 -0.058 RESID 62 (H): N 119.366 119.366 122.047 -2.681 RESID 62 (H): CA 55.375 55.375 55.609 -0.234 RESID 62 (H): CB 28.338 28.338 27.910 0.427 RESID 62 (H): H 8.250 8.250 7.588 0.662 RESID 63 (Q): N 120.109 120.109 125.505 -5.396 RESID 63 (Q): C 178.616 178.616 177.110 1.506 RESID 63 (Q): CA 60.120 60.120 59.764 0.356 RESID 63 (Q): CB 27.520 27.520 28.932 -1.412 RESID 63 (Q): H 8.314 8.314 7.937 0.377 RESID 64 (A): N 122.074 122.074 121.731 0.343 RESID 64 (A): C 180.645 180.645 178.795 1.850 RESID 64 (A): CA 54.781 54.781 54.906 -0.125 RESID 64 (A): CB 16.830 16.830 17.895 -1.065 RESID 64 (A): H 8.641 8.641 8.556 0.085 RESID 65 (A): N 122.037 122.037 120.602 1.435 RESID 65 (A): C 179.165 179.165 178.979 0.186 RESID 65 (A): CA 54.300 54.300 54.700 -0.400 RESID 65 (A): CB 17.403 17.403 18.331 -0.928 RESID 65 (A): H 7.947 7.947 7.905 0.042 RESID 66 (M): N 115.905 115.905 118.463 -2.558 RESID 66 (M): C 179.427 179.427 178.354 1.073 RESID 66 (M): CA 56.210 56.210 58.279 -2.069 RESID 66 (M): CB 29.680 29.680 32.009 -2.329 RESID 66 (M): H 8.328 8.328 8.494 -0.166 RESID 67 (Q): N 120.620 120.620 118.241 2.379 RESID 67 (Q): C 178.381 178.381 178.810 -0.429 RESID 67 (Q): CA 58.494 58.494 58.857 -0.363 RESID 67 (Q): CB 26.902 26.902 28.309 -1.407 RESID 67 (Q): H 8.177 8.177 8.293 -0.116 RESID 68 (M): N 119.708 119.708 119.051 0.657 RESID 68 (M): C 179.669 179.669 178.772 0.897 RESID 68 (M): CA 58.422 58.422 59.184 -0.762 RESID 68 (M): CB 31.717 31.717 32.491 -0.774 RESID 68 (M): H 7.565 7.565 7.713 -0.148 RESID 69 (L): N 123.233 123.233 121.032 2.201 RESID 69 (L): C 178.454 178.454 178.001 0.453 RESID 69 (L): CA 58.509 58.509 58.071 0.438 RESID 69 (L): CB 40.712 40.712 41.459 -0.747 RESID 69 (L): H 8.292 8.292 8.336 -0.044 RESID 70 (K): N 119.545 119.545 120.040 -0.495 RESID 70 (K): C 178.891 178.891 178.656 0.235 RESID 70 (K): CA 59.369 59.369 60.285 -0.916 RESID 70 (K): CB 30.800 30.800 32.279 -1.479 RESID 70 (K): H 8.309 8.309 8.375 -0.066 RESID 71 (E): N 119.052 119.052 117.615 1.437 RESID 71 (E): C 179.463 179.463 179.423 0.040 RESID 71 (E): CA 59.085 59.085 59.121 -0.036 RESID 71 (E): CB 28.395 28.395 29.131 -0.736 RESID 71 (E): H 8.167 8.167 7.948 0.219 RESID 72 (T): N 117.959 117.959 117.035 0.924 RESID 72 (T): C 175.916 175.916 176.463 -0.547 RESID 72 (T): CA 66.929 66.929 67.111 -0.182 RESID 72 (T): CB 68.245 68.245 68.666 -0.421 RESID 72 (T): H 7.798 7.798 7.745 0.053 RESID 73 (I): N 122.304 122.304 121.646 0.658 RESID 73 (I): C 176.862 176.862 177.755 -0.893 RESID 73 (I): CA 65.578 65.578 66.153 -0.575 RESID 73 (I): CB 37.005 37.005 37.804 -0.799 RESID 73 (I): H 8.264 8.264 8.641 -0.377 RESID 74 (N): N 116.969 116.969 117.668 -0.699 RESID 74 (N): C 178.642 178.642 177.473 1.169 RESID 74 (N): CA 55.608 55.608 56.404 -0.796 RESID 74 (N): CB 36.993 36.993 38.200 -1.207 RESID 74 (N): H 8.168 8.168 8.525 -0.357 RESID 75 (E): N 122.119 122.119 120.065 2.054 RESID 75 (E): C 179.549 179.549 178.766 0.783 RESID 75 (E): CA 58.922 58.922 59.538 -0.616 RESID 75 (E): CB 28.408 28.408 29.466 -1.058 RESID 75 (E): H 7.917 7.917 7.865 0.052 RESID 76 (E): N 120.864 120.864 118.782 2.082 RESID 76 (E): C 179.419 179.419 178.459 0.960 RESID 76 (E): CA 57.666 57.666 58.303 -0.637 RESID 76 (E): CB 26.090 26.090 28.361 -2.271 RESID 76 (E): H 8.093 8.093 8.107 -0.014 RESID 77 (A): N 124.313 124.313 121.300 3.013 RESID 77 (A): C 178.886 178.886 179.588 -0.702 RESID 77 (A): CA 54.409 54.409 54.877 -0.468 RESID 77 (A): CB 16.646 16.646 17.998 -1.352 RESID 77 (A): H 8.252 8.252 7.945 0.307 RESID 78 (A): N 119.677 119.677 120.374 -0.697 RESID 78 (A): C 181.363 181.363 179.395 1.968 RESID 78 (A): CA 54.216 54.216 55.055 -0.839 RESID 78 (A): CB 16.780 16.780 18.262 -1.482 RESID 78 (A): H 7.448 7.448 7.697 -0.249 RESID 79 (E): N 121.439 121.439 119.765 1.674 RESID 79 (E): C 178.435 178.435 178.121 0.314 RESID 79 (E): CA 58.108 58.108 58.607 -0.499 RESID 79 (E): CB 28.086 28.086 29.447 -1.361 RESID 79 (E): H 7.703 7.703 7.654 0.049 RESID 80 (W): N 121.542 121.542 122.091 -0.549 RESID 80 (W): C 179.638 179.638 178.261 1.377 RESID 80 (W): CA 61.332 61.332 60.961 0.371 RESID 80 (W): CB 28.839 28.839 29.720 -0.881 RESID 80 (W): H 8.403 8.403 8.777 -0.374 RESID 81 (D): N 120.032 120.032 118.634 1.398 RESID 81 (D): C 178.560 178.560 178.109 0.451 RESID 81 (D): CA 57.136 57.136 57.009 0.127 RESID 81 (D): CB 38.998 38.998 40.801 -1.803 RESID 81 (D): H 8.160 8.160 8.230 -0.070 RESID 82 (R): N 121.010 121.010 118.830 2.180 RESID 82 (R): C 178.218 178.218 178.367 -0.149 RESID 82 (R): CA 58.773 58.773 58.132 0.641 RESID 82 (R): CB 29.634 29.634 29.944 -0.310 RESID 82 (R): H 7.773 7.773 7.394 0.379 RESID 83 (L): N 117.073 117.073 118.555 -1.482 RESID 83 (L): C 176.303 176.303 177.079 -0.776 RESID 83 (L): CA 54.728 54.728 56.227 -1.499 RESID 83 (L): CB 41.595 41.595 42.172 -0.577 RESID 83 (L): H 7.524 7.524 7.871 -0.347 RESID 84 (H): N 117.332 117.332 114.882 2.450 RESID 84 (H): CA 52.667 52.667 52.545 0.122 RESID 84 (H): CB 26.492 26.492 29.514 -3.022 RESID 84 (H): H 7.605 7.605 7.896 -0.291 RESID 85 (P): C 177.121 177.121 176.876 0.245 RESID 85 (P): CA 62.693 62.693 62.809 -0.116 RESID 85 (P): CB 30.970 30.970 32.386 -1.417 RESID 86 (V): N 121.026 121.026 121.914 -0.888 RESID 86 (V): C 176.285 176.285 175.817 0.468 RESID 86 (V): CA 61.702 61.702 62.469 -0.767 RESID 86 (V): CB 31.980 31.980 32.807 -0.827 RESID 86 (V): H 8.128 8.128 8.402 -0.274 RESID 87 (H): N 125.331 125.331 126.704 -1.373 RESID 87 (H): CA 55.413 55.413 55.506 -0.093 RESID 87 (H): CB 29.192 29.192 31.245 -2.053 RESID 87 (H): H 8.764 8.764 8.723 0.041 RESID 88 (A): N 127.669 127.669 129.588 -1.919 RESID 88 (A): C 177.486 177.486 177.605 -0.119 RESID 88 (A): CA 51.838 51.838 52.517 -0.679 RESID 88 (A): CB 18.382 18.382 19.037 -0.655 RESID 88 (A): H 8.390 8.390 8.421 -0.031 RESID 89 (G): N 109.329 109.329 108.069 1.260 RESID 89 (G): C 171.236 171.236 173.393 -2.157 RESID 89 (G): CA 43.948 43.948 44.150 -0.202 RESID 89 (G): H 7.941 7.941 7.318 0.623 RESID 90 (P): C 176.958 176.958 176.255 0.703 RESID 90 (P): CA 62.511 62.511 62.943 -0.432 RESID 90 (P): CB 31.228 31.228 32.473 -1.245 RESID 91 (I): N 122.182 122.182 116.725 5.457 RESID 91 (I): C 175.783 175.783 175.873 -0.090 RESID 91 (I): CA 59.715 59.715 60.011 -0.297 RESID 91 (I): CB 37.690 37.690 38.910 -1.220 RESID 91 (I): H 8.241 8.241 7.958 0.283 RESID 92 (A): N 130.752 130.752 129.681 1.071 RESID 92 (A): C 175.049 175.049 177.117 -2.068 RESID 92 (A): CA 50.053 50.053 50.888 -0.835 RESID 92 (A): CB 17.025 17.025 18.283 -1.258 RESID 92 (A): H 8.263 8.263 8.731 -0.468 RESID 93 (P): C 178.175 178.175 177.229 0.946 RESID 93 (P): CA 63.531 63.531 64.579 -1.048 RESID 93 (P): CB 30.598 30.598 31.831 -1.233 RESID 94 (G): N 112.274 112.274 104.471 7.803 RESID 94 (G): C 174.269 174.269 173.773 0.496 RESID 94 (G): CA 44.950 44.950 44.848 0.102 RESID 94 (G): H 8.613 8.613 8.121 0.492 RESID 95 (Q): N 120.049 120.049 118.997 1.052 RESID 95 (Q): C 175.195 175.195 174.998 0.197 RESID 95 (Q): CA 54.181 54.181 54.682 -0.501 RESID 95 (Q): CB 28.964 28.964 31.269 -2.305 RESID 95 (Q): H 7.788 7.788 7.781 0.007 RESID 96 (M): N 121.542 121.542 119.256 2.286 RESID 96 (M): C 176.075 176.075 175.793 0.282 RESID 96 (M): CA 54.302 54.302 54.433 -0.131 RESID 96 (M): CB 33.487 33.487 34.687 -1.200 RESID 96 (M): H 8.414 8.414 8.281 0.133 RESID 97 (R): N 123.895 123.895 124.572 -0.677 RESID 97 (R): C 174.886 174.886 176.102 -1.216 RESID 97 (R): CA 54.851 54.851 56.289 -1.438 RESID 97 (R): CB 29.102 29.102 31.208 -2.106 RESID 97 (R): H 8.668 8.668 8.582 0.086 RESID 98 (E): N 123.454 123.454 125.293 -1.839 RESID 98 (E): C 174.698 174.698 175.287 -0.589 RESID 98 (E): CA 53.934 53.934 54.873 -0.939 RESID 98 (E): CB 28.870 28.870 29.759 -0.889 RESID 98 (E): H 8.640 8.640 8.674 -0.034 RESID 99 (P): C 177.310 177.310 176.132 1.178 RESID 99 (P): CA 62.255 62.255 62.001 0.254 RESID 100 (R): N 122.249 122.249 121.423 0.826 RESID 100 (R): C 178.541 178.541 178.269 0.272 RESID 100 (R): CA 52.791 52.791 54.926 -2.135 RESID 100 (R): CB 29.651 29.651 32.525 -2.874 RESID 100 (R): H 9.705 9.705 8.469 1.236 RESID 101 (G): N 117.171 117.171 108.622 8.549 RESID 101 (G): C 176.082 176.082 176.167 -0.085 RESID 101 (G): CA 47.978 47.978 47.533 0.445 RESID 101 (G): H 11.576 11.576 9.271 2.305 RESID 102 (S): N 115.107 115.107 115.420 -0.313 RESID 102 (S): C 176.928 176.928 175.834 1.094 RESID 102 (S): CA 60.505 60.505 60.767 -0.262 RESID 102 (S): CB 61.273 61.273 62.337 -1.064 RESID 102 (S): H 9.200 9.200 8.411 0.789 RESID 103 (D): N 123.327 123.327 123.797 -0.470 RESID 103 (D): C 179.792 179.792 178.005 1.787 RESID 103 (D): CA 56.436 56.436 56.990 -0.554 RESID 103 (D): CB 40.660 40.660 40.433 0.227 RESID 103 (D): H 7.313 7.313 7.380 -0.067 RESID 104 (I): N 126.089 126.089 119.047 7.042 RESID 104 (I): C 172.708 172.708 176.534 -3.826 RESID 104 (I): CA 65.268 65.268 64.058 1.210 RESID 104 (I): CB 35.733 35.733 37.497 -1.764 RESID 104 (I): H 7.376 7.376 7.503 -0.127 RESID 105 (A): N 112.574 112.574 118.275 -5.701 RESID 105 (A): C 177.245 177.245 177.187 0.058 RESID 105 (A): CA 50.158 50.158 51.658 -1.500 RESID 105 (A): CB 17.583 17.583 19.244 -1.661 RESID 105 (A): H 6.905 6.905 7.582 -0.677 RESID 106 (G): N 102.545 102.545 106.237 -3.692 RESID 106 (G): C 173.806 173.806 175.453 -1.647 RESID 106 (G): CA 44.935 44.935 46.169 -1.234 RESID 106 (G): H 6.901 6.901 7.338 -0.437 RESID 107 (T): N 113.545 113.545 115.253 -1.708 RESID 107 (T): C 176.994 176.994 175.900 1.094 RESID 107 (T): CA 63.491 63.491 64.389 -0.898 RESID 107 (T): CB 68.163 68.163 69.133 -0.970 RESID 107 (T): H 8.167 8.167 7.910 0.257 RESID 108 (T): N 106.587 106.587 112.188 -5.601 RESID 108 (T): C 173.286 173.286 173.892 -0.606 RESID 108 (T): CA 60.644 60.644 61.170 -0.526 RESID 108 (T): CB 68.841 68.841 69.673 -0.832 RESID 108 (T): H 7.078 7.078 7.597 -0.519 RESID 109 (S): N 112.545 112.545 117.682 -5.137 RESID 109 (S): C 174.072 174.072 173.780 0.292 RESID 109 (S): CA 53.759 53.759 56.503 -2.744 RESID 109 (S): CB 65.925 65.925 66.431 -0.506 RESID 109 (S): H 7.063 7.063 7.636 -0.573 RESID 110 (T): N 113.000 113.000 112.012 0.988 RESID 110 (T): C 175.876 175.876 175.552 0.324 RESID 110 (T): CA 59.109 59.109 60.539 -1.430 RESID 110 (T): CB 70.769 70.769 70.277 0.492 RESID 110 (T): H 8.787 8.787 8.687 0.100 RESID 111 (L): N 122.955 122.955 123.121 -0.166 RESID 111 (L): C 178.190 178.190 178.291 -0.101 RESID 111 (L): CA 57.509 57.509 59.106 -1.597 RESID 111 (L): CB 39.984 39.984 41.464 -1.480 RESID 111 (L): H 8.744 8.744 8.549 0.195 RESID 112 (Q): N 116.038 116.038 118.395 -2.357 RESID 112 (Q): C 179.694 179.694 178.148 1.546 RESID 112 (Q): CA 59.104 59.104 59.027 0.077 RESID 112 (Q): CB 26.831 26.831 27.911 -1.080 RESID 112 (Q): H 8.087 8.087 8.892 -0.805 RESID 113 (E): N 121.141 121.141 119.561 1.580 RESID 113 (E): C 177.739 177.739 179.030 -1.291 RESID 113 (E): CA 58.363 58.363 59.122 -0.759 RESID 113 (E): CB 28.268 28.268 29.191 -0.923 RESID 113 (E): H 7.597 7.597 7.651 -0.054 RESID 114 (Q): N 118.191 118.191 119.412 -1.221 RESID 114 (Q): C 178.242 178.242 178.668 -0.426 RESID 114 (Q): CA 59.584 59.584 59.492 0.092 RESID 114 (Q): CB 26.944 26.944 28.972 -2.028 RESID 114 (Q): H 7.939 7.939 8.175 -0.236 RESID 115 (I): N 118.450 118.450 120.066 -1.616 RESID 115 (I): C 179.560 179.560 178.168 1.392 RESID 115 (I): CA 65.128 65.128 64.989 0.139 RESID 115 (I): CB 37.374 37.374 37.746 -0.372 RESID 115 (I): H 8.568 8.568 8.661 -0.093 RESID 116 (G): N 111.333 111.333 108.217 3.116 RESID 116 (G): C 176.068 176.068 175.561 0.507 RESID 116 (G): CA 46.753 46.753 46.810 -0.058 RESID 116 (G): H 8.096 8.096 8.115 -0.019 RESID 117 (W): N 121.898 121.898 121.381 0.517 RESID 117 (W): C 178.922 178.922 178.347 0.575 RESID 117 (W): CA 61.621 61.621 58.464 3.157 RESID 117 (W): CB 26.857 26.857 29.697 -2.840 RESID 117 (W): H 8.209 8.209 7.729 0.480 RESID 118 (M): N 116.542 116.542 117.582 -1.040 RESID 118 (M): C 177.388 177.388 177.193 0.195 RESID 118 (M): CA 59.236 59.236 58.792 0.444 RESID 118 (M): CB 33.926 33.926 33.104 0.822 RESID 118 (M): H 8.444 8.444 8.302 0.142 RESID 119 (T): N 105.059 105.059 109.107 -4.048 RESID 119 (T): C 173.698 173.698 174.880 -1.182 RESID 119 (T): CA 60.733 60.733 61.337 -0.604 RESID 119 (T): CB 69.513 69.513 69.381 0.132 RESID 119 (T): H 7.846 7.846 7.789 0.057 RESID 120 (H): N 123.771 123.771 122.646 1.125 RESID 120 (H): CA 56.833 56.833 57.616 -0.783 RESID 120 (H): CB 28.064 28.064 31.330 -3.266 RESID 120 (H): H 7.164 7.164 7.596 -0.432 RESID 121 (N): N 119.903 119.903 121.129 -1.226 RESID 121 (N): C 172.676 172.676 173.534 -0.858 RESID 121 (N): CA 48.856 48.856 51.259 -2.403 RESID 121 (N): CB 39.097 39.097 38.118 0.979 RESID 121 (N): H 7.343 7.343 7.415 -0.072 RESID 123 (P): C 177.534 177.534 176.358 1.176 RESID 123 (P): CA 63.741 63.741 62.832 0.909 RESID 123 (P): CB 31.775 31.775 32.157 -0.382 RESID 124 (I): N 122.849 122.849 122.012 0.837 RESID 124 (I): C 176.283 176.283 174.814 1.469 RESID 124 (I): CA 58.730 58.730 57.205 1.525 RESID 124 (I): CB 37.233 37.233 37.925 -0.692 RESID 124 (I): H 8.169 8.169 8.640 -0.471 RESID 125 (P): C 176.868 176.868 177.390 -0.522 RESID 125 (P): CA 62.385 62.385 62.276 0.109 RESID 125 (P): CB 27.782 27.782 29.641 -1.859 RESID 126 (V): N 116.294 116.294 117.041 -0.747 RESID 126 (V): C 176.590 176.590 177.016 -0.426 RESID 126 (V): CA 65.363 65.363 65.701 -0.338 RESID 126 (V): CB 29.835 29.835 30.838 -1.004 RESID 126 (V): H 8.970 8.970 7.995 0.975 RESID 127 (G): N 106.447 106.447 108.541 -2.094 RESID 127 (G): C 174.703 174.703 175.453 -0.750 RESID 127 (G): CA 46.749 46.749 47.166 -0.417 RESID 127 (G): H 7.652 7.652 8.412 -0.760 RESID 128 (E): N 121.623 121.623 122.031 -0.408 RESID 128 (E): C 179.564 179.564 178.770 0.794 RESID 128 (E): CA 57.803 57.803 58.961 -1.158 RESID 128 (E): CB 28.431 28.431 29.471 -1.040 RESID 128 (E): H 7.487 7.487 7.569 -0.082 RESID 129 (I): N 121.512 121.512 120.062 1.450 RESID 129 (I): C 176.160 176.160 177.299 -1.139 RESID 129 (I): CA 64.812 64.812 64.942 -0.131 RESID 129 (I): CB 37.048 37.048 37.521 -0.473 RESID 129 (I): H 7.989 7.989 7.929 0.060 RESID 130 (Y): N 117.173 117.173 119.410 -2.237 RESID 130 (Y): C 178.253 178.253 177.099 1.154 RESID 130 (Y): CA 55.781 55.781 59.816 -4.035 RESID 130 (Y): CB 35.821 35.821 37.805 -1.984 RESID 130 (Y): H 7.165 7.165 7.632 -0.467 RESID 131 (K): N 116.783 116.783 119.235 -2.452 RESID 131 (K): C 177.704 177.704 178.870 -1.166 RESID 131 (K): CA 59.987 59.987 59.756 0.231 RESID 131 (K): CB 31.065 31.065 32.154 -1.089 RESID 131 (K): H 7.893 7.893 7.795 0.098 RESID 132 (R): N 118.109 118.109 118.607 -0.498 RESID 132 (R): C 179.163 179.163 178.980 0.183 RESID 132 (R): CA 59.443 59.443 59.132 0.311 RESID 132 (R): CB 28.311 28.311 29.514 -1.203 RESID 132 (R): H 7.444 7.444 7.854 -0.410 RESID 133 (W): N 122.208 122.208 119.582 2.626 RESID 133 (W): C 178.412 178.412 178.929 -0.517 RESID 133 (W): CA 57.982 57.982 58.968 -0.986 RESID 133 (W): CB 28.473 28.473 28.288 0.185 RESID 133 (W): H 7.848 7.848 7.579 0.269 RESID 134 (I): N 119.377 119.377 119.928 -0.551 RESID 134 (I): C 178.229 178.229 178.313 -0.084 RESID 134 (I): CA 64.967 64.967 65.794 -0.827 RESID 134 (I): CB 36.899 36.899 37.443 -0.544 RESID 134 (I): H 8.366 8.366 7.922 0.444 RESID 135 (I): N 121.583 121.583 120.139 1.444 RESID 135 (I): C 178.458 178.458 178.122 0.336 RESID 135 (I): CA 65.759 65.759 65.541 0.218 RESID 135 (I): CB 36.560 36.560 37.600 -1.040 RESID 135 (I): H 8.721 8.721 8.155 0.566 RESID 136 (L): N 122.910 122.910 120.103 2.807 RESID 136 (L): C 180.667 180.667 179.505 1.162 RESID 136 (L): CA 58.390 58.390 58.178 0.212 RESID 136 (L): CB 40.278 40.278 40.526 -0.248 RESID 136 (L): H 8.195 8.195 8.326 -0.131 RESID 137 (G): N 108.295 108.295 107.405 0.890 RESID 137 (G): C 175.559 175.559 176.440 -0.881 RESID 137 (G): CA 47.061 47.061 47.217 -0.156 RESID 137 (G): H 8.105 8.105 8.117 -0.012 RESID 138 (L): N 123.082 123.082 122.777 0.305 RESID 138 (L): C 178.850 178.850 178.824 0.026 RESID 138 (L): CA 57.568 57.568 57.793 -0.225 RESID 138 (L): CB 40.986 40.986 41.315 -0.329 RESID 138 (L): H 9.333 9.333 8.264 1.069 RESID 139 (N): N 117.938 117.938 117.791 0.147 RESID 139 (N): C 177.742 177.742 177.724 0.018 RESID 139 (N): CA 56.583 56.583 56.350 0.233 RESID 139 (N): CB 38.574 38.574 38.287 0.287 RESID 139 (N): H 8.607 8.607 8.369 0.238 RESID 140 (K): N 119.634 119.634 119.990 -0.356 RESID 140 (K): C 178.941 178.941 179.210 -0.269 RESID 140 (K): CA 59.532 59.532 59.488 0.044 RESID 140 (K): CB 31.590 31.590 32.430 -0.840 RESID 140 (K): H 7.489 7.489 7.582 -0.093 RESID 141 (I): N 120.495 120.495 120.421 0.074 RESID 141 (I): C 178.242 178.242 178.315 -0.073 RESID 141 (I): CA 64.715 64.715 65.274 -0.559 RESID 141 (I): CB 37.361 37.361 38.224 -0.863 RESID 141 (I): H 7.820 7.820 7.912 -0.092 RESID 142 (V): N 118.963 118.963 117.599 1.364 RESID 142 (V): C 178.837 178.837 177.100 1.737 RESID 142 (V): CA 65.102 65.102 65.634 -0.532 RESID 142 (V): CB 30.802 30.802 31.645 -0.843 RESID 142 (V): H 8.420 8.420 8.148 0.272 RESID 143 (R): N 118.110 118.110 118.813 -0.703 RESID 143 (R): C 177.905 177.905 179.074 -1.169 RESID 143 (R): CA 58.020 58.020 58.836 -0.816 RESID 143 (R): CB 29.103 29.103 30.433 -1.330 RESID 143 (R): H 7.513 7.513 7.891 -0.378 RESID 144 (M): N 118.063 118.063 117.544 0.519 RESID 144 (M): CA 57.002 57.002 56.608 0.395 RESID 144 (M): CB 31.937 31.937 32.161 -0.224 RESID 144 (M): H 7.708 7.708 7.836 -0.128 RESID 150 (I): C 175.950 175.950 176.751 -0.801 RESID 150 (I): CA 54.937 54.937 61.699 -6.762 RESID 151 (L): N 121.739 121.739 123.232 -1.493 RESID 151 (L): C 179.081 179.081 176.536 2.545 RESID 151 (L): CA 57.887 57.887 57.886 0.001 RESID 151 (L): CB 40.276 40.276 41.324 -1.048 RESID 151 (L): H 8.088 8.088 8.109 -0.021 RESID 152 (D): N 116.919 116.919 114.829 2.090 RESID 152 (D): CA 54.733 54.733 53.322 1.411 RESID 152 (D): CB 37.577 37.577 40.167 -2.590 RESID 152 (D): H 8.280 8.280 8.500 -0.220 RESID 154 (R): C 175.767 175.767 175.069 0.698 RESID 154 (R): CA 53.765 53.765 54.555 -0.790 RESID 154 (R): CB 31.828 31.828 33.477 -1.649 RESID 155 (Q): N 127.597 127.597 126.094 1.503 RESID 155 (Q): C 177.138 177.138 175.362 1.776 RESID 155 (Q): CA 55.402 55.402 55.955 -0.553 RESID 155 (Q): CB 26.369 26.369 29.504 -3.135 RESID 155 (Q): H 7.702 7.702 7.703 -0.001 RESID 156 (G): N 116.971 116.971 112.639 4.332 RESID 156 (G): C 173.487 173.487 175.018 -1.531 RESID 156 (G): CA 44.620 44.620 43.015 1.605 RESID 156 (G): H 9.766 9.766 8.483 1.283 RESID 157 (P): C 177.024 177.024 176.973 0.051 RESID 157 (P): CA 65.236 65.236 64.681 0.554 RESID 158 (K): N 115.398 115.398 114.055 1.343 RESID 158 (K): C 175.647 175.647 175.803 -0.156 RESID 158 (K): CA 53.552 53.552 54.993 -1.441 RESID 158 (K): CB 31.288 31.288 32.858 -1.570 RESID 158 (K): H 8.449 8.449 7.934 0.515 RESID 159 (E): N 126.015 126.015 123.186 2.829 RESID 159 (E): C 174.613 174.613 174.868 -0.255 RESID 159 (E): CA 53.094 53.094 53.737 -0.643 RESID 159 (E): CB 30.960 30.960 29.430 1.530 RESID 159 (E): H 6.965 6.965 7.573 -0.608 RESID 160 (P): C 177.549 177.549 177.268 0.281 RESID 160 (P): CA 62.981 62.981 63.203 -0.222 RESID 160 (P): CB 31.569 31.569 32.199 -0.630 RESID 161 (F): N 128.330 128.330 125.557 2.773 RESID 161 (F): C 176.802 176.802 177.167 -0.365 RESID 161 (F): CA 62.509 62.509 62.459 0.050 RESID 161 (F): CB 38.425 38.425 39.801 -1.377 RESID 161 (F): H 9.365 9.365 9.141 0.224 RESID 162 (R): N 115.935 115.935 118.779 -2.844 RESID 162 (R): C 177.306 177.306 177.461 -0.155 RESID 162 (R): CA 59.309 59.309 59.657 -0.348 RESID 162 (R): CB 28.973 28.973 29.636 -0.663 RESID 162 (R): H 8.955 8.955 8.487 0.468 RESID 163 (D): N 119.341 119.341 119.186 0.155 RESID 163 (D): C 178.200 178.200 177.885 0.315 RESID 163 (D): CA 56.673 56.673 56.698 -0.025 RESID 163 (D): CB 39.404 39.404 40.766 -1.362 RESID 163 (D): H 6.915 6.915 7.698 -0.783 RESID 164 (Y): N 124.517 124.517 121.545 2.972 RESID 164 (Y): C 176.010 176.010 177.093 -1.083 RESID 164 (Y): CA 59.022 59.022 61.336 -2.314 RESID 164 (Y): CB 37.334 37.334 38.042 -0.708 RESID 164 (Y): H 7.449 7.449 7.581 -0.132 RESID 165 (V): N 120.308 120.308 119.108 1.200 RESID 165 (V): C 177.809 177.809 177.879 -0.070 RESID 165 (V): CA 66.119 66.119 66.983 -0.864 RESID 165 (V): CB 30.516 30.516 30.874 -0.358 RESID 165 (V): H 8.233 8.233 7.986 0.247 RESID 166 (D): N 118.556 118.556 119.170 -0.614 RESID 166 (D): C 178.967 178.967 178.699 0.268 RESID 166 (D): CA 57.397 57.397 57.469 -0.072 RESID 166 (D): CB 40.402 40.402 40.703 -0.301 RESID 166 (D): H 7.477 7.477 7.765 -0.288 RESID 167 (R): N 119.305 119.305 119.298 0.007 RESID 167 (R): C 179.130 179.130 178.818 0.312 RESID 167 (R): CA 59.632 59.632 59.652 -0.020 RESID 167 (R): CB 29.301 29.301 30.213 -0.912 RESID 167 (R): H 7.763 7.763 7.895 -0.132 RESID 168 (F): N 124.615 124.615 121.518 3.097 RESID 168 (F): CA 61.879 61.879 61.763 0.116 RESID 168 (F): H 8.964 8.964 8.589 0.375 RESID 193 (N): C 175.073 175.073 173.905 1.168 RESID 193 (N): CA 52.412 52.412 52.167 0.245 RESID 193 (N): CB 37.527 37.527 39.611 -2.084 RESID 194 (A): N 124.930 124.930 122.504 2.426 RESID 194 (A): C 175.707 175.707 176.357 -0.650 RESID 194 (A): CA 51.299 51.299 52.148 -0.849 RESID 194 (A): CB 17.885 17.885 19.677 -1.792 RESID 194 (A): H 7.170 7.170 7.452 -0.282 RESID 195 (N): N 119.594 119.594 118.942 0.652 RESID 195 (N): C 172.979 172.979 175.353 -2.374 RESID 195 (N): CA 50.967 50.967 52.053 -1.085 RESID 195 (N): CB 34.808 34.808 37.794 -2.986 RESID 195 (N): H 8.983 8.983 8.324 0.659 RESID 196 (P): C 178.957 178.957 178.178 0.779 RESID 196 (P): CA 66.313 66.313 66.025 0.289 RESID 196 (P): CB 31.188 31.188 31.796 -0.608 RESID 197 (D): N 115.874 115.874 117.220 -1.346 RESID 197 (D): C 179.114 179.114 178.096 1.018 RESID 197 (D): CA 56.882 56.882 56.592 0.290 RESID 197 (D): CB 40.320 40.320 40.608 -0.289 RESID 197 (D): H 7.625 7.625 9.416 -1.791 RESID 198 (C): N 116.924 116.924 119.330 -2.406 RESID 198 (C): C 176.465 176.465 176.051 0.414 RESID 198 (C): CA 63.169 63.169 62.033 1.136 RESID 198 (C): CB 27.167 27.167 28.282 -1.115 RESID 198 (C): H 8.464 8.464 7.794 0.670 RESID 199 (K): N 122.133 122.133 120.905 1.228 RESID 199 (K): C 178.115 178.115 178.340 -0.225 RESID 199 (K): CA 60.964 60.964 60.217 0.747 RESID 199 (K): CB 31.361 31.361 32.283 -0.923 RESID 199 (K): H 9.412 9.412 8.487 0.925 RESID 200 (T): N 113.262 113.262 115.206 -1.944 RESID 200 (T): C 176.415 176.415 176.379 0.036 RESID 200 (T): CA 66.219 66.219 66.086 0.133 RESID 200 (T): CB 68.297 68.297 68.731 -0.434 RESID 200 (T): H 7.494 7.494 7.543 -0.049 RESID 201 (I): N 122.732 122.732 120.790 1.942 RESID 201 (I): C 178.415 178.415 177.886 0.529 RESID 201 (I): CA 63.967 63.967 64.204 -0.237 RESID 201 (I): CB 37.242 37.242 37.791 -0.549 RESID 201 (I): H 6.728 6.728 7.124 -0.396 RESID 202 (L): N 119.251 119.251 120.675 -1.424 RESID 202 (L): C 180.658 180.658 179.004 1.654 RESID 202 (L): CA 57.064 57.064 57.613 -0.549 RESID 202 (L): CB 40.987 40.987 41.488 -0.501 RESID 202 (L): H 8.385 8.385 8.464 -0.079 RESID 203 (K): N 119.240 119.240 118.562 0.678 RESID 203 (K): C 178.347 178.347 177.083 1.264 RESID 203 (K): CA 58.297 58.297 57.940 0.357 RESID 203 (K): CB 30.704 30.704 32.533 -1.829 RESID 203 (K): H 8.395 8.395 8.458 -0.063 RESID 204 (A): N 120.584 120.584 121.061 -0.477 RESID 204 (A): C 178.811 178.811 177.578 1.233 RESID 204 (A): CA 52.939 52.939 51.763 1.176 RESID 204 (A): CB 17.462 17.462 19.313 -1.851 RESID 204 (A): H 7.115 7.115 7.414 -0.299 RESID 205 (L): N 118.684 118.684 120.129 -1.445 RESID 205 (L): C 178.468 178.468 177.596 0.872 RESID 205 (L): CA 55.890 55.890 54.280 1.610 RESID 205 (L): CB 41.404 41.404 42.516 -1.112 RESID 205 (L): H 7.352 7.352 7.227 0.125 RESID 206 (G): N 104.984 104.984 107.438 -2.454 RESID 206 (G): C 171.732 171.732 174.593 -2.861 RESID 206 (G): CA 43.912 43.912 44.344 -0.432 RESID 206 (G): H 7.381 7.381 8.355 -0.974 RESID 207 (P): C 178.227 178.227 177.658 0.569 RESID 207 (P): CA 63.017 63.017 63.802 -0.785 RESID 207 (P): CB 30.945 30.945 32.025 -1.080 RESID 208 (G): N 110.320 110.320 106.571 3.749 RESID 208 (G): C 174.622 174.622 173.547 1.075 RESID 208 (G): CA 44.911 44.911 44.448 0.463 RESID 208 (G): H 8.686 8.686 8.288 0.398 RESID 209 (A): N 123.707 123.707 123.909 -0.202 RESID 209 (A): C 177.737 177.737 177.067 0.670 RESID 209 (A): CA 52.003 52.003 52.545 -0.542 RESID 209 (A): CB 18.744 18.744 19.296 -0.552 RESID 209 (A): H 7.150 7.150 7.750 -0.600 RESID 210 (T): N 113.619 113.619 118.144 -4.525 RESID 210 (T): C 175.876 175.876 176.307 -0.431 RESID 210 (T): CA 60.024 60.024 61.956 -1.932 RESID 210 (T): CB 70.901 70.901 69.818 1.083 RESID 210 (T): H 8.527 8.527 8.042 0.485 RESID 211 (L): N 122.955 122.955 125.870 -2.915 RESID 211 (L): C 179.156 179.156 179.016 0.140 RESID 211 (L): CA 57.708 57.708 58.738 -1.030 RESID 211 (L): CB 40.105 40.105 41.665 -1.560 RESID 211 (L): H 8.744 8.744 8.650 0.094 RESID 212 (E): N 117.895 117.895 119.231 -1.336 RESID 212 (E): C 179.562 179.562 178.869 0.693 RESID 212 (E): CA 59.890 59.890 60.034 -0.144 RESID 212 (E): CB 28.175 28.175 29.178 -1.003 RESID 212 (E): H 8.475 8.475 8.703 -0.228 RESID 213 (E): N 120.952 120.952 119.412 1.540 RESID 213 (E): C 180.145 180.145 178.847 1.298 RESID 213 (E): CA 58.972 58.972 59.073 -0.101 RESID 213 (E): CB 28.702 28.702 29.130 -0.428 RESID 213 (E): H 7.697 7.697 7.501 0.196 RESID 214 (M): N 120.336 120.336 118.919 1.417 RESID 214 (M): C 177.479 177.479 178.570 -1.091 RESID 214 (M): CA 59.799 59.799 59.796 0.003 RESID 214 (M): CB 32.189 32.189 32.427 -0.238 RESID 214 (M): H 8.425 8.425 8.485 -0.060 RESID 215 (M): N 117.288 117.288 120.121 -2.833 RESID 215 (M): C 179.727 179.727 178.325 1.402 RESID 215 (M): CA 58.940 58.940 58.520 0.420 RESID 215 (M): CB 31.779 31.779 31.982 -0.203 RESID 215 (M): H 8.724 8.724 8.484 0.240 RESID 216 (T): N 117.071 117.071 115.708 1.363 RESID 216 (T): C 176.723 176.723 177.125 -0.402 RESID 216 (T): CA 66.075 66.075 66.532 -0.457 RESID 216 (T): CB 68.086 68.086 68.490 -0.404 RESID 216 (T): H 8.249 8.249 7.966 0.283 RESID 217 (A): N 123.326 123.326 124.187 -0.861 RESID 217 (A): C 179.598 179.598 178.517 1.081 RESID 217 (A): CA 54.428 54.428 54.496 -0.068 RESID 217 (A): CB 18.026 18.026 18.521 -0.495 RESID 217 (A): H 7.888 7.888 8.251 -0.363 RESID 218 (C): N 111.345 111.345 114.610 -3.265 RESID 218 (C): C 175.569 175.569 174.405 1.164 RESID 218 (C): CA 59.945 59.945 56.774 3.171 RESID 218 (C): CB 27.627 27.627 26.928 0.699 RESID 218 (C): H 7.323 7.323 7.662 -0.339 RESID 219 (Q): N 122.489 122.489 121.974 0.515 RESID 219 (Q): C 176.515 176.515 176.495 0.020 RESID 219 (Q): CA 57.867 57.867 57.213 0.654 RESID 219 (Q): CB 27.685 27.685 28.825 -1.140 RESID 219 (Q): H 7.449 7.449 7.463 -0.014 RESID 220 (G): N 109.961 109.961 113.082 -3.121 RESID 220 (G): C 174.537 174.537 173.835 0.702 RESID 220 (G): CA 44.908 44.908 45.405 -0.497 RESID 220 (G): H 8.537 8.537 8.635 -0.098 N HA C CA CB H RESID 3 (V): -0.918 ----- -0.292 -1.796 -2.383 -0.073 RESID 4 (Q): 0.287 ----- 1.219 0.106 -0.941 -0.132 RESID 5 (N): 1.465 ----- -0.457 -2.966 -1.513 -0.000 RESID 6 (L): -3.612 ----- 0.726 0.015 -1.027 -0.528 RESID 7 (Q): -0.938 ----- -0.265 0.226 -0.803 -0.567 RESID 8 (G): 1.028 ----- 0.205 -0.214 ----- 0.371 RESID 9 (Q): 1.288 ----- -0.422 -1.115 -0.416 -0.179 RESID 10 (M): -1.287 ----- -0.621 -0.084 -0.713 -0.220 RESID 11 (V): 0.428 ----- -0.038 0.368 -0.600 0.145 RESID 12 (H): 0.467 ----- ----- 0.610 0.618 0.218 RESID 13 (Q): -0.716 ----- -0.594 -0.539 0.710 0.028 RESID 14 (A): -1.153 ----- -0.032 -0.496 -1.669 -0.169 RESID 15 (I): 2.636 ----- -1.385 0.126 -0.403 -0.005 RESID 16 (S): 3.503 ----- -0.121 -1.418 -0.197 0.230 RESID 17 (P): ----- ----- 0.434 -0.374 -0.668 ----- RESID 18 (R): -0.260 ----- 0.792 -0.123 -0.749 -0.767 RESID 19 (T): 4.428 ----- -0.634 -0.237 -0.953 -0.174 RESID 20 (L): -2.288 ----- -0.217 -0.657 -1.598 -0.605 RESID 21 (N): -1.238 ----- -0.014 -0.490 -0.649 0.173 RESID 22 (A): -0.895 ----- ----- -0.686 -0.716 -0.287 RESID 23 (W): ----- ----- -2.129 -1.842 ----- ----- RESID 24 (V): -1.383 ----- 0.683 1.436 -0.598 0.031 RESID 25 (K): -2.956 ----- -0.093 -1.141 -1.532 0.111 RESID 26 (V): ----- ----- -0.584 -1.005 ----- ----- RESID 27 (V): 1.558 ----- 1.638 -0.733 ----- -0.110 RESID 28 (E): 1.410 ----- -0.735 -0.530 -0.579 0.653 RESID 29 (E): -1.395 ----- -0.145 0.130 -0.415 -0.044 RESID 30 (K): -3.525 ----- 0.818 1.004 1.164 0.084 RESID 31 (A): 0.116 ----- -2.777 -1.792 -1.944 0.489 RESID 32 (F): -3.663 ----- 0.122 1.534 -1.377 -0.953 RESID 33 (S): -3.055 ----- -1.279 0.569 -1.391 -0.468 RESID 34 (P): ----- ----- 0.460 0.570 -0.881 ----- RESID 35 (E): -1.790 ----- -0.753 -0.288 -0.118 0.864 RESID 36 (V): -2.085 ----- -0.400 -1.181 -0.974 0.326 RESID 37 (I): -1.047 ----- 0.466 0.112 -1.473 -0.139 RESID 38 (P): ----- ----- 1.351 -1.088 -1.755 ----- RESID 39 (M): -0.706 ----- -0.832 0.058 -0.607 -0.555 RESID 40 (F): -0.111 ----- 1.341 0.087 -1.144 -0.176 RESID 41 (S): 0.076 ----- -0.811 0.612 ----- 0.320 RESID 42 (A): -1.873 ----- 0.467 -0.518 -1.139 0.144 RESID 43 (L): ----- ----- -0.995 -1.313 ----- ----- RESID 44 (S): -1.852 ----- 1.285 -1.091 -0.092 -0.277 RESID 45 (E): 4.012 ----- 0.747 0.426 -0.879 -0.169 RESID 46 (G): 5.006 ----- 0.429 0.274 ----- 0.623 RESID 47 (A): -4.533 ----- 1.246 0.581 -0.124 -0.071 RESID 48 (T): -6.738 ----- -0.107 -0.702 0.511 0.566 RESID 49 (P): ----- ----- -1.487 0.362 -1.849 ----- RESID 50 (Q): -0.732 ----- 1.216 0.673 0.408 -0.242 RESID 51 (D): 0.317 ----- -0.851 -0.174 0.078 0.197 RESID 52 (L): 0.696 ----- 0.182 -0.383 -2.356 -0.302 RESID 53 (N): 0.702 ----- 0.770 -0.618 -2.179 0.171 RESID 54 (T): 2.092 ----- 0.187 -0.092 -1.065 0.298 RESID 55 (M): 0.635 ----- 0.618 2.648 0.415 -0.124 RESID 56 (L): 0.051 ----- -0.221 -0.172 -1.677 0.501 RESID 57 (N): -1.337 ----- -1.081 -1.188 -0.850 -0.283 RESID 58 (T): -3.852 ----- -0.580 -1.771 -0.369 -0.259 RESID 59 (V): 4.083 ----- -0.237 2.826 -0.213 -0.257 RESID 60 (G): 2.170 ----- -0.768 -2.291 ----- 0.723 RESID 61 (G): 1.017 ----- -1.415 -0.960 ----- -0.058 RESID 62 (H): -2.681 ----- ----- -0.234 0.427 0.662 RESID 63 (Q): -5.396 ----- 1.506 0.356 -1.412 0.377 RESID 64 (A): 0.343 ----- 1.850 -0.125 -1.065 0.085 RESID 65 (A): 1.435 ----- 0.186 -0.400 -0.928 0.042 RESID 66 (M): -2.558 ----- 1.073 -2.069 -2.329 -0.166 RESID 67 (Q): 2.379 ----- -0.429 -0.363 -1.407 -0.116 RESID 68 (M): 0.657 ----- 0.897 -0.762 -0.774 -0.148 RESID 69 (L): 2.201 ----- 0.453 0.438 -0.747 -0.044 RESID 70 (K): -0.495 ----- 0.235 -0.916 -1.479 -0.066 RESID 71 (E): 1.437 ----- 0.040 -0.036 -0.736 0.219 RESID 72 (T): 0.924 ----- -0.547 -0.182 -0.421 0.053 RESID 73 (I): 0.658 ----- -0.893 -0.575 -0.799 -0.377 RESID 74 (N): -0.699 ----- 1.169 -0.796 -1.207 -0.357 RESID 75 (E): 2.054 ----- 0.783 -0.616 -1.058 0.052 RESID 76 (E): 2.082 ----- 0.960 -0.637 -2.271 -0.014 RESID 77 (A): 3.013 ----- -0.702 -0.468 -1.352 0.307 RESID 78 (A): -0.697 ----- 1.968 -0.839 -1.482 -0.249 RESID 79 (E): 1.674 ----- 0.314 -0.499 -1.361 0.049 RESID 80 (W): -0.549 ----- 1.377 0.371 -0.881 -0.374 RESID 81 (D): 1.398 ----- 0.451 0.127 -1.803 -0.070 RESID 82 (R): 2.180 ----- -0.149 0.641 -0.310 0.379 RESID 83 (L): -1.482 ----- -0.776 -1.499 -0.577 -0.347 RESID 84 (H): 2.450 ----- ----- 0.122 -3.022 -0.291 RESID 85 (P): ----- ----- 0.245 -0.116 -1.417 ----- RESID 86 (V): -0.888 ----- 0.468 -0.767 -0.827 -0.274 RESID 87 (H): -1.373 ----- ----- -0.093 -2.053 0.041 RESID 88 (A): -1.919 ----- -0.119 -0.679 -0.655 -0.031 RESID 89 (G): 1.260 ----- -2.157 -0.202 ----- 0.623 RESID 90 (P): ----- ----- 0.703 -0.432 -1.245 ----- RESID 91 (I): 5.457 ----- -0.090 -0.297 -1.220 0.283 RESID 92 (A): 1.071 ----- -2.068 -0.835 -1.258 -0.468 RESID 93 (P): ----- ----- 0.946 -1.048 -1.233 ----- RESID 94 (G): 7.803 ----- 0.496 0.102 ----- 0.492 RESID 95 (Q): 1.052 ----- 0.197 -0.501 -2.305 0.007 RESID 96 (M): 2.286 ----- 0.282 -0.131 -1.200 0.133 RESID 97 (R): -0.677 ----- -1.216 -1.438 -2.106 0.086 RESID 98 (E): -1.839 ----- -0.589 -0.939 -0.889 -0.034 RESID 99 (P): ----- ----- 1.178 0.254 ----- ----- RESID 100 (R): 0.826 ----- 0.272 -2.135 -2.874 1.236 RESID 101 (G): 8.549 ----- -0.085 0.445 ----- 2.305 RESID 102 (S): -0.313 ----- 1.094 -0.262 -1.064 0.789 RESID 103 (D): -0.470 ----- 1.787 -0.554 0.227 -0.067 RESID 104 (I): 7.042 ----- -3.826 1.210 -1.764 -0.127 RESID 105 (A): -5.701 ----- 0.058 -1.500 -1.661 -0.677 RESID 106 (G): -3.692 ----- -1.647 -1.234 ----- -0.437 RESID 107 (T): -1.708 ----- 1.094 -0.898 -0.970 0.257 RESID 108 (T): -5.601 ----- -0.606 -0.526 -0.832 -0.519 RESID 109 (S): -5.137 ----- 0.292 -2.744 -0.506 -0.573 RESID 110 (T): 0.988 ----- 0.324 -1.430 0.492 0.100 RESID 111 (L): -0.166 ----- -0.101 -1.597 -1.480 0.195 RESID 112 (Q): -2.357 ----- 1.546 0.077 -1.080 -0.805 RESID 113 (E): 1.580 ----- -1.291 -0.759 -0.923 -0.054 RESID 114 (Q): -1.221 ----- -0.426 0.092 -2.028 -0.236 RESID 115 (I): -1.616 ----- 1.392 0.139 -0.372 -0.093 RESID 116 (G): 3.116 ----- 0.507 -0.058 ----- -0.019 RESID 117 (W): 0.517 ----- 0.575 3.157 -2.840 0.480 RESID 118 (M): -1.040 ----- 0.195 0.444 0.822 0.142 RESID 119 (T): -4.048 ----- -1.182 -0.604 0.132 0.057 RESID 120 (H): 1.125 ----- ----- -0.783 -3.266 -0.432 RESID 121 (N): -1.226 ----- -0.858 -2.403 0.979 -0.072 RESID 123 (P): ----- ----- 1.176 0.909 -0.382 ----- RESID 124 (I): 0.837 ----- 1.469 1.525 -0.692 -0.471 RESID 125 (P): ----- ----- -0.522 0.109 -1.859 ----- RESID 126 (V): -0.747 ----- -0.426 -0.338 -1.004 0.975 RESID 127 (G): -2.094 ----- -0.750 -0.417 ----- -0.760 RESID 128 (E): -0.408 ----- 0.794 -1.158 -1.040 -0.082 RESID 129 (I): 1.450 ----- -1.139 -0.131 -0.473 0.060 RESID 130 (Y): -2.237 ----- 1.154 -4.035 -1.984 -0.467 RESID 131 (K): -2.452 ----- -1.166 0.231 -1.089 0.098 RESID 132 (R): -0.498 ----- 0.183 0.311 -1.203 -0.410 RESID 133 (W): 2.626 ----- -0.517 -0.986 0.185 0.269 RESID 134 (I): -0.551 ----- -0.084 -0.827 -0.544 0.444 RESID 135 (I): 1.444 ----- 0.336 0.218 -1.040 0.566 RESID 136 (L): 2.807 ----- 1.162 0.212 -0.248 -0.131 RESID 137 (G): 0.890 ----- -0.881 -0.156 ----- -0.012 RESID 138 (L): 0.305 ----- 0.026 -0.225 -0.329 1.069 RESID 139 (N): 0.147 ----- 0.018 0.233 0.287 0.238 RESID 140 (K): -0.356 ----- -0.269 0.044 -0.840 -0.093 RESID 141 (I): 0.074 ----- -0.073 -0.559 -0.863 -0.092 RESID 142 (V): 1.364 ----- 1.737 -0.532 -0.843 0.272 RESID 143 (R): -0.703 ----- -1.169 -0.816 -1.330 -0.378 RESID 144 (M): 0.519 ----- ----- 0.395 -0.224 -0.128 RESID 150 (I): ----- ----- -0.801 -6.762 ----- ----- RESID 151 (L): -1.493 ----- 2.545 0.001 -1.048 -0.021 RESID 152 (D): 2.090 ----- ----- 1.411 -2.590 -0.220 RESID 154 (R): ----- ----- 0.698 -0.790 -1.649 ----- RESID 155 (Q): 1.503 ----- 1.776 -0.553 -3.135 -0.001 RESID 156 (G): 4.332 ----- -1.531 1.605 ----- 1.283 RESID 157 (P): ----- ----- 0.051 0.554 ----- ----- RESID 158 (K): 1.343 ----- -0.156 -1.441 -1.570 0.515 RESID 159 (E): 2.829 ----- -0.255 -0.643 1.530 -0.608 RESID 160 (P): ----- ----- 0.281 -0.222 -0.630 ----- RESID 161 (F): 2.773 ----- -0.365 0.050 -1.377 0.224 RESID 162 (R): -2.844 ----- -0.155 -0.348 -0.663 0.468 RESID 163 (D): 0.155 ----- 0.315 -0.025 -1.362 -0.783 RESID 164 (Y): 2.972 ----- -1.083 -2.314 -0.708 -0.132 RESID 165 (V): 1.200 ----- -0.070 -0.864 -0.358 0.247 RESID 166 (D): -0.614 ----- 0.268 -0.072 -0.301 -0.288 RESID 167 (R): 0.007 ----- 0.312 -0.020 -0.912 -0.132 RESID 168 (F): 3.097 ----- ----- 0.116 ----- 0.375 RESID 193 (N): ----- ----- 1.168 0.245 -2.084 ----- RESID 194 (A): 2.426 ----- -0.650 -0.849 -1.792 -0.282 RESID 195 (N): 0.652 ----- -2.374 -1.085 -2.986 0.659 RESID 196 (P): ----- ----- 0.779 0.289 -0.608 ----- RESID 197 (D): -1.346 ----- 1.018 0.290 -0.289 -1.791 RESID 198 (C): -2.406 ----- 0.414 1.136 -1.115 0.670 RESID 199 (K): 1.228 ----- -0.225 0.747 -0.923 0.925 RESID 200 (T): -1.944 ----- 0.036 0.133 -0.434 -0.049 RESID 201 (I): 1.942 ----- 0.529 -0.237 -0.549 -0.396 RESID 202 (L): -1.424 ----- 1.654 -0.549 -0.501 -0.079 RESID 203 (K): 0.678 ----- 1.264 0.357 -1.829 -0.063 RESID 204 (A): -0.477 ----- 1.233 1.176 -1.851 -0.299 RESID 205 (L): -1.445 ----- 0.872 1.610 -1.112 0.125 RESID 206 (G): -2.454 ----- -2.861 -0.432 ----- -0.974 RESID 207 (P): ----- ----- 0.569 -0.785 -1.080 ----- RESID 208 (G): 3.749 ----- 1.075 0.463 ----- 0.398 RESID 209 (A): -0.202 ----- 0.670 -0.542 -0.552 -0.600 RESID 210 (T): -4.525 ----- -0.431 -1.932 1.083 0.485 RESID 211 (L): -2.915 ----- 0.140 -1.030 -1.560 0.094 RESID 212 (E): -1.336 ----- 0.693 -0.144 -1.003 -0.228 RESID 213 (E): 1.540 ----- 1.298 -0.101 -0.428 0.196 RESID 214 (M): 1.417 ----- -1.091 0.003 -0.238 -0.060 RESID 215 (M): -2.833 ----- 1.402 0.420 -0.203 0.240 RESID 216 (T): 1.363 ----- -0.402 -0.457 -0.404 0.283 RESID 217 (A): -0.861 ----- 1.081 -0.068 -0.495 -0.363 RESID 218 (C): -3.265 ----- 1.164 3.171 0.699 -0.339 RESID 219 (Q): 0.515 ----- 0.020 0.654 -1.140 -0.014 RESID 220 (G): -3.121 ----- 0.702 -0.497 ----- -0.098 DATA CS_STAT_INFO N RMS: 2.467 ppm Count: 168 Average Difference: -0.030 +/- 2.474 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.998 ppm Count: 179 Average Difference: -0.080 +/- 0.998 ppm DATA CS_STAT_INFO CA RMS: 1.126 ppm Count: 188 Average Difference: 0.312 +/- 1.085 ppm DATA CS_STAT_INFO CB RMS: 1.311 ppm Count: 164 Average Difference: 0.963 +/- 0.892 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 168 Average Difference: -0.013 +/- 0.465 ppm ############################################################################ For conformer 70: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 116.979 4.818 RESID 2 (I): C 175.076 175.076 174.638 0.438 RESID 2 (I): CA 60.065 60.065 59.691 0.374 RESID 2 (I): CB 36.922 36.922 41.112 -4.190 RESID 2 (I): H 8.833 8.833 7.933 0.900 RESID 3 (V): N 123.386 123.386 123.508 -0.122 RESID 3 (V): C 173.600 173.600 174.084 -0.484 RESID 3 (V): CA 58.889 58.889 60.124 -1.236 RESID 3 (V): CB 34.329 34.329 36.654 -2.325 RESID 3 (V): H 8.866 8.866 9.026 -0.160 RESID 4 (Q): N 122.509 122.509 121.201 1.308 RESID 4 (Q): C 176.878 176.878 175.504 1.374 RESID 4 (Q): CA 54.598 54.598 54.105 0.492 RESID 4 (Q): CB 29.830 29.830 30.003 -0.173 RESID 4 (Q): H 8.295 8.295 8.446 -0.151 RESID 5 (N): N 124.919 124.919 121.648 3.271 RESID 5 (N): C 177.265 177.265 176.858 0.407 RESID 5 (N): CA 50.735 50.735 53.217 -2.482 RESID 5 (N): CB 38.044 38.044 39.178 -1.134 RESID 5 (N): H 8.826 8.826 8.942 -0.116 RESID 6 (L): N 119.054 119.054 123.061 -4.007 RESID 6 (L): C 178.117 178.117 176.909 1.208 RESID 6 (L): CA 57.091 57.091 57.439 -0.348 RESID 6 (L): CB 40.486 40.486 42.202 -1.716 RESID 6 (L): H 8.122 8.122 8.692 -0.570 RESID 7 (Q): N 116.418 116.418 117.499 -1.081 RESID 7 (Q): C 176.219 176.219 176.163 0.056 RESID 7 (Q): CA 55.744 55.744 55.289 0.455 RESID 7 (Q): CB 27.704 27.704 28.280 -0.576 RESID 7 (Q): H 7.508 7.508 8.204 -0.696 RESID 8 (G): N 108.195 108.195 105.951 2.244 RESID 8 (G): C 174.173 174.173 174.027 0.146 RESID 8 (G): CA 44.989 44.989 45.137 -0.148 RESID 8 (G): H 8.030 8.030 7.585 0.445 RESID 9 (Q): N 120.479 120.479 118.893 1.586 RESID 9 (Q): C 175.131 175.131 175.398 -0.267 RESID 9 (Q): CA 53.889 53.889 55.144 -1.255 RESID 9 (Q): CB 28.735 28.735 29.259 -0.524 RESID 9 (Q): H 7.856 7.856 8.002 -0.146 RESID 10 (M): N 121.290 121.290 122.764 -1.474 RESID 10 (M): C 175.928 175.928 176.392 -0.464 RESID 10 (M): CA 53.759 53.759 54.527 -0.768 RESID 10 (M): CB 30.347 30.347 31.732 -1.385 RESID 10 (M): H 8.403 8.403 8.644 -0.241 RESID 11 (V): N 120.364 120.364 119.290 1.074 RESID 11 (V): C 174.208 174.208 174.581 -0.373 RESID 11 (V): CA 59.235 59.235 59.045 0.190 RESID 11 (V): CB 34.606 34.606 35.735 -1.129 RESID 11 (V): H 9.036 9.036 8.959 0.077 RESID 12 (H): N 121.877 121.877 121.936 -0.059 RESID 12 (H): CA 56.827 56.827 56.241 0.586 RESID 12 (H): CB 31.713 31.713 31.008 0.705 RESID 12 (H): H 8.642 8.642 8.509 0.133 RESID 13 (Q): N 126.102 126.102 127.008 -0.906 RESID 13 (Q): C 173.703 173.703 173.973 -0.270 RESID 13 (Q): CA 53.626 53.626 54.108 -0.482 RESID 13 (Q): CB 31.524 31.524 30.506 1.018 RESID 13 (Q): H 7.905 7.905 7.828 0.077 RESID 14 (A): N 125.798 125.798 128.270 -2.472 RESID 14 (A): C 178.115 178.115 177.980 0.135 RESID 14 (A): CA 51.739 51.739 52.348 -0.609 RESID 14 (A): CB 18.009 18.009 19.613 -1.604 RESID 14 (A): H 8.248 8.248 8.434 -0.186 RESID 15 (I): N 121.853 121.853 122.193 -0.340 RESID 15 (I): C 174.670 174.670 176.605 -1.935 RESID 15 (I): CA 61.604 61.604 61.998 -0.394 RESID 15 (I): CB 37.613 37.613 38.318 -0.705 RESID 15 (I): H 8.207 8.207 8.453 -0.246 RESID 16 (S): N 123.681 123.681 122.740 0.941 RESID 16 (S): C 174.298 174.298 174.609 -0.311 RESID 16 (S): CA 55.823 55.823 56.549 -0.726 RESID 16 (S): CB 63.057 63.057 64.203 -1.146 RESID 16 (S): H 8.391 8.391 8.429 -0.038 RESID 17 (P): C 178.827 178.827 178.020 0.807 RESID 17 (P): CA 65.038 65.038 65.059 -0.021 RESID 17 (P): CB 31.142 31.142 31.862 -0.720 RESID 18 (R): N 116.467 116.467 117.000 -0.533 RESID 18 (R): C 179.351 179.351 178.529 0.822 RESID 18 (R): CA 58.853 58.853 60.013 -1.160 RESID 18 (R): CB 28.926 28.926 29.837 -0.911 RESID 18 (R): H 7.914 7.914 7.652 0.262 RESID 19 (T): N 119.838 119.838 118.241 1.597 RESID 19 (T): C 175.796 175.796 176.514 -0.718 RESID 19 (T): CA 65.919 65.919 66.626 -0.707 RESID 19 (T): CB 67.762 67.762 68.442 -0.680 RESID 19 (T): H 7.620 7.620 7.344 0.276 RESID 20 (L): N 121.383 121.383 121.307 0.076 RESID 20 (L): C 178.591 178.591 178.881 -0.290 RESID 20 (L): CA 57.802 57.802 58.691 -0.889 RESID 20 (L): CB 40.426 40.426 41.483 -1.057 RESID 20 (L): H 7.963 7.963 8.543 -0.580 RESID 21 (N): N 116.284 116.284 117.340 -1.056 RESID 21 (N): C 177.526 177.526 177.370 0.156 RESID 21 (N): CA 55.679 55.679 56.198 -0.519 RESID 21 (N): CB 37.657 37.657 38.368 -0.711 RESID 21 (N): H 8.518 8.518 8.311 0.207 RESID 22 (A): N 122.464 122.464 123.349 -0.885 RESID 22 (A): CA 54.486 54.486 55.163 -0.677 RESID 22 (A): CB 17.409 17.409 18.113 -0.704 RESID 22 (A): H 7.686 7.686 7.973 -0.287 RESID 23 (W): C 175.906 175.906 177.925 -2.019 RESID 23 (W): CA 58.118 58.118 60.181 -2.063 RESID 24 (V): N 118.364 118.364 115.381 2.983 RESID 24 (V): C 178.306 178.306 177.604 0.702 RESID 24 (V): CA 66.121 66.121 65.312 0.809 RESID 24 (V): CB 30.675 30.675 31.110 -0.435 RESID 24 (V): H 8.211 8.211 8.107 0.104 RESID 25 (K): N 118.058 118.058 120.743 -2.685 RESID 25 (K): C 178.704 178.704 178.279 0.425 RESID 25 (K): CA 58.386 58.386 59.549 -1.163 RESID 25 (K): CB 30.792 30.792 32.431 -1.639 RESID 25 (K): H 7.664 7.664 7.443 0.221 RESID 26 (V): C 177.469 177.469 178.085 -0.616 RESID 26 (V): CA 65.601 65.601 66.711 -1.110 RESID 27 (V): N 120.450 120.450 119.272 1.178 RESID 27 (V): C 179.017 179.017 178.147 0.870 RESID 27 (V): CA 65.332 65.332 65.958 -0.626 RESID 27 (V): H 7.267 7.267 7.432 -0.165 RESID 28 (E): N 120.013 120.013 118.277 1.736 RESID 28 (E): C 178.548 178.548 179.378 -0.830 RESID 28 (E): CA 58.829 58.829 59.134 -0.305 RESID 28 (E): CB 28.996 28.996 29.333 -0.337 RESID 28 (E): H 8.152 8.152 7.587 0.565 RESID 29 (E): N 116.341 116.341 118.956 -2.615 RESID 29 (E): C 178.425 178.425 178.679 -0.254 RESID 29 (E): CA 58.074 58.074 57.976 0.098 RESID 29 (E): CB 29.963 29.963 30.211 -0.248 RESID 29 (E): H 8.016 8.016 8.070 -0.054 RESID 30 (K): N 115.917 115.917 120.074 -4.157 RESID 30 (K): C 176.723 176.723 175.996 0.727 RESID 30 (K): CA 54.979 54.979 53.867 1.112 RESID 30 (K): CB 31.428 31.428 30.231 1.197 RESID 30 (K): H 8.305 8.305 8.284 0.021 RESID 31 (A): N 123.568 123.568 123.312 0.256 RESID 31 (A): C 174.002 174.002 176.643 -2.641 RESID 31 (A): CA 52.659 52.659 54.436 -1.777 RESID 31 (A): CB 16.561 16.561 18.464 -1.903 RESID 31 (A): H 7.776 7.776 7.262 0.514 RESID 32 (F): N 113.734 113.734 116.750 -3.016 RESID 32 (F): C 174.655 174.655 174.700 -0.045 RESID 32 (F): CA 57.609 57.609 55.511 2.098 RESID 32 (F): CB 36.684 36.684 38.109 -1.425 RESID 32 (F): H 7.165 7.165 8.091 -0.926 RESID 33 (S): N 114.771 114.771 117.295 -2.524 RESID 33 (S): C 173.330 173.330 174.665 -1.335 RESID 33 (S): CA 56.575 56.575 56.136 0.439 RESID 33 (S): CB 62.710 62.710 63.617 -0.907 RESID 33 (S): H 7.103 7.103 7.645 -0.542 RESID 34 (P): C 178.587 178.587 178.289 0.298 RESID 34 (P): CA 65.758 65.758 65.380 0.378 RESID 34 (P): CB 30.853 30.853 31.574 -0.721 RESID 35 (E): N 116.146 116.146 118.120 -1.974 RESID 35 (E): C 177.344 177.344 178.298 -0.954 RESID 35 (E): CA 58.325 58.325 58.905 -0.580 RESID 35 (E): CB 28.896 28.896 28.865 0.031 RESID 35 (E): H 8.524 8.524 8.563 -0.039 RESID 36 (V): N 117.234 117.234 119.237 -2.003 RESID 36 (V): C 176.812 176.812 178.055 -1.243 RESID 36 (V): CA 64.662 64.662 65.990 -1.328 RESID 36 (V): CB 30.815 30.815 31.771 -0.956 RESID 36 (V): H 8.182 8.182 7.922 0.260 RESID 37 (I): N 119.576 119.576 120.559 -0.983 RESID 37 (I): C 175.364 175.364 175.117 0.247 RESID 37 (I): CA 67.294 67.294 66.356 0.938 RESID 37 (I): CB 34.073 34.073 35.047 -0.974 RESID 37 (I): H 7.438 7.438 7.601 -0.163 RESID 38 (P): C 180.208 180.208 179.040 1.168 RESID 38 (P): CA 64.949 64.949 66.086 -1.137 RESID 38 (P): CB 29.647 29.647 31.302 -1.655 RESID 39 (M): N 116.366 116.366 116.597 -0.231 RESID 39 (M): C 177.328 177.328 178.300 -0.972 RESID 39 (M): CA 57.774 57.774 57.371 0.403 RESID 39 (M): CB 31.107 31.107 31.688 -0.581 RESID 39 (M): H 7.018 7.018 7.540 -0.522 RESID 40 (F): N 120.980 120.980 121.192 -0.212 RESID 40 (F): C 178.739 178.739 177.620 1.119 RESID 40 (F): CA 61.458 61.458 61.572 -0.114 RESID 40 (F): CB 37.615 37.615 38.804 -1.189 RESID 40 (F): H 8.748 8.748 9.021 -0.273 RESID 41 (S): N 114.837 114.837 114.818 0.019 RESID 41 (S): C 175.784 175.784 175.760 0.024 RESID 41 (S): CA 61.979 61.979 61.412 0.567 RESID 41 (S): H 8.327 8.327 8.107 0.220 RESID 42 (A): N 122.409 122.409 123.010 -0.601 RESID 42 (A): C 180.423 180.423 180.407 0.016 RESID 42 (A): CA 54.191 54.191 54.653 -0.462 RESID 42 (A): CB 17.418 17.418 18.788 -1.370 RESID 42 (A): H 7.703 7.703 7.468 0.235 RESID 43 (L): C 176.663 176.663 178.280 -1.617 RESID 43 (L): CA 55.701 55.701 56.866 -1.165 RESID 44 (S): N 109.630 109.630 111.811 -2.181 RESID 44 (S): C 174.789 174.789 173.429 1.360 RESID 44 (S): CA 57.060 57.060 57.825 -0.765 RESID 44 (S): CB 62.801 62.801 62.578 0.223 RESID 44 (S): H 7.083 7.083 7.484 -0.401 RESID 45 (E): N 125.573 125.573 122.332 3.241 RESID 45 (E): C 178.209 178.209 177.275 0.934 RESID 45 (E): CA 57.828 57.828 57.622 0.206 RESID 45 (E): CB 28.286 28.286 29.731 -1.445 RESID 45 (E): H 7.005 7.005 6.973 0.032 RESID 46 (G): N 115.883 115.883 111.695 4.188 RESID 46 (G): C 174.335 174.335 174.030 0.305 RESID 46 (G): CA 45.438 45.438 45.033 0.405 RESID 46 (G): H 9.218 9.218 8.357 0.861 RESID 47 (A): N 120.289 120.289 124.603 -4.314 RESID 47 (A): C 178.457 178.457 177.046 1.411 RESID 47 (A): CA 52.699 52.699 52.073 0.626 RESID 47 (A): CB 19.300 19.300 19.530 -0.230 RESID 47 (A): H 7.425 7.425 7.443 -0.018 RESID 48 (T): N 109.456 109.456 116.161 -6.705 RESID 48 (T): C 174.625 174.625 174.585 0.040 RESID 48 (T): CA 59.497 59.497 60.467 -0.970 RESID 48 (T): CB 68.913 68.913 68.662 0.251 RESID 48 (T): H 8.714 8.714 8.141 0.573 RESID 49 (P): C 176.943 176.943 178.614 -1.671 RESID 49 (P): CA 66.751 66.751 66.398 0.353 RESID 49 (P): CB 29.736 29.736 31.659 -1.923 RESID 50 (Q): N 116.430 116.430 117.153 -0.723 RESID 50 (Q): C 178.919 178.919 177.952 0.967 RESID 50 (Q): CA 59.693 59.693 59.016 0.677 RESID 50 (Q): CB 28.084 28.084 27.947 0.137 RESID 50 (Q): H 8.343 8.343 7.960 0.383 RESID 51 (D): N 120.777 120.777 120.415 0.362 RESID 51 (D): C 178.224 178.224 178.984 -0.760 RESID 51 (D): CA 57.243 57.243 57.317 -0.074 RESID 51 (D): CB 40.659 40.659 40.587 0.072 RESID 51 (D): H 7.911 7.911 7.691 0.220 RESID 52 (L): N 120.348 120.348 119.645 0.703 RESID 52 (L): C 178.982 178.982 179.001 -0.019 RESID 52 (L): CA 57.719 57.719 58.211 -0.492 RESID 52 (L): CB 39.370 39.370 41.798 -2.428 RESID 52 (L): H 8.047 8.047 8.295 -0.248 RESID 53 (N): N 118.184 118.184 117.028 1.156 RESID 53 (N): C 178.149 178.149 177.455 0.694 RESID 53 (N): CA 56.040 56.040 56.162 -0.122 RESID 53 (N): CB 36.716 36.716 38.607 -1.891 RESID 53 (N): H 8.598 8.598 8.442 0.156 RESID 54 (T): N 120.221 120.221 118.147 2.074 RESID 54 (T): C 177.093 177.093 176.794 0.299 RESID 54 (T): CA 66.747 66.747 67.174 -0.427 RESID 54 (T): CB 67.605 67.605 68.680 -1.075 RESID 54 (T): H 8.376 8.376 8.025 0.351 RESID 55 (M): N 120.351 120.351 120.583 -0.232 RESID 55 (M): C 179.471 179.471 178.957 0.514 RESID 55 (M): CA 59.922 59.922 59.614 0.308 RESID 55 (M): CB 32.091 32.091 32.592 -0.501 RESID 55 (M): H 7.899 7.899 7.897 0.002 RESID 56 (L): N 121.056 121.056 120.227 0.829 RESID 56 (L): C 178.977 178.977 179.521 -0.544 RESID 56 (L): CA 57.792 57.792 57.657 0.134 RESID 56 (L): CB 40.223 40.223 41.535 -1.312 RESID 56 (L): H 8.531 8.531 7.989 0.542 RESID 57 (N): N 116.462 116.462 118.049 -1.587 RESID 57 (N): C 177.102 177.102 177.900 -0.798 RESID 57 (N): CA 54.773 54.773 55.915 -1.142 RESID 57 (N): CB 37.592 37.592 37.965 -0.373 RESID 57 (N): H 8.376 8.376 8.678 -0.302 RESID 58 (T): N 111.759 111.759 115.052 -3.293 RESID 58 (T): C 174.958 174.958 175.824 -0.866 RESID 58 (T): CA 63.640 63.640 65.190 -1.550 RESID 58 (T): CB 69.069 69.069 69.043 0.026 RESID 58 (T): H 7.485 7.485 7.850 -0.365 RESID 59 (V): N 120.111 120.111 116.152 3.959 RESID 59 (V): C 175.994 175.994 176.459 -0.465 RESID 59 (V): CA 62.564 62.564 59.833 2.731 RESID 59 (V): CB 30.523 30.523 30.674 -0.151 RESID 59 (V): H 7.304 7.304 7.586 -0.282 RESID 60 (G): N 113.268 113.268 111.116 2.152 RESID 60 (G): C 174.472 174.472 175.251 -0.779 RESID 60 (G): CA 44.892 44.892 47.177 -2.285 RESID 60 (G): H 8.192 8.192 7.476 0.716 RESID 61 (G): N 108.982 108.982 107.988 0.994 RESID 61 (G): C 173.931 173.931 175.368 -1.437 RESID 61 (G): CA 44.891 44.891 45.859 -0.968 RESID 61 (G): H 8.208 8.208 8.272 -0.064 RESID 62 (H): N 119.366 119.366 122.412 -3.046 RESID 62 (H): CA 55.375 55.375 55.554 -0.179 RESID 62 (H): CB 28.338 28.338 28.220 0.118 RESID 62 (H): H 8.250 8.250 7.563 0.687 RESID 63 (Q): N 120.109 120.109 125.591 -5.482 RESID 63 (Q): C 178.616 178.616 177.157 1.459 RESID 63 (Q): CA 60.120 60.120 59.632 0.488 RESID 63 (Q): CB 27.520 27.520 28.813 -1.293 RESID 63 (Q): H 8.314 8.314 7.917 0.397 RESID 64 (A): N 122.074 122.074 121.682 0.392 RESID 64 (A): C 180.645 180.645 178.886 1.759 RESID 64 (A): CA 54.781 54.781 54.729 0.052 RESID 64 (A): CB 16.830 16.830 17.803 -0.973 RESID 64 (A): H 8.641 8.641 8.680 -0.039 RESID 65 (A): N 122.037 122.037 121.394 0.643 RESID 65 (A): C 179.165 179.165 179.247 -0.082 RESID 65 (A): CA 54.300 54.300 54.872 -0.572 RESID 65 (A): CB 17.403 17.403 18.338 -0.935 RESID 65 (A): H 7.947 7.947 8.274 -0.327 RESID 66 (M): N 115.905 115.905 118.939 -3.034 RESID 66 (M): C 179.427 179.427 178.110 1.317 RESID 66 (M): CA 56.210 56.210 58.167 -1.957 RESID 66 (M): CB 29.680 29.680 31.910 -2.231 RESID 66 (M): H 8.328 8.328 8.482 -0.154 RESID 67 (Q): N 120.620 120.620 119.732 0.888 RESID 67 (Q): C 178.381 178.381 178.462 -0.081 RESID 67 (Q): CA 58.494 58.494 59.143 -0.649 RESID 67 (Q): CB 26.902 26.902 28.429 -1.527 RESID 67 (Q): H 8.177 8.177 8.174 0.003 RESID 68 (M): N 119.708 119.708 118.290 1.418 RESID 68 (M): C 179.669 179.669 179.065 0.604 RESID 68 (M): CA 58.422 58.422 57.301 1.121 RESID 68 (M): CB 31.717 31.717 31.583 0.134 RESID 68 (M): H 7.565 7.565 7.750 -0.185 RESID 69 (L): N 123.233 123.233 121.183 2.050 RESID 69 (L): C 178.454 178.454 178.343 0.111 RESID 69 (L): CA 58.509 58.509 58.775 -0.266 RESID 69 (L): CB 40.712 40.712 41.664 -0.952 RESID 69 (L): H 8.292 8.292 8.444 -0.152 RESID 70 (K): N 119.545 119.545 120.090 -0.545 RESID 70 (K): C 178.891 178.891 178.462 0.429 RESID 70 (K): CA 59.369 59.369 60.441 -1.072 RESID 70 (K): CB 30.800 30.800 32.200 -1.399 RESID 70 (K): H 8.309 8.309 8.327 -0.018 RESID 71 (E): N 119.052 119.052 118.083 0.969 RESID 71 (E): C 179.463 179.463 179.078 0.385 RESID 71 (E): CA 59.085 59.085 59.544 -0.459 RESID 71 (E): CB 28.395 28.395 29.491 -1.096 RESID 71 (E): H 8.167 8.167 7.917 0.250 RESID 72 (T): N 117.959 117.959 117.492 0.467 RESID 72 (T): C 175.916 175.916 176.531 -0.615 RESID 72 (T): CA 66.929 66.929 67.348 -0.419 RESID 72 (T): CB 68.245 68.245 68.589 -0.344 RESID 72 (T): H 7.798 7.798 7.735 0.063 RESID 73 (I): N 122.304 122.304 121.430 0.874 RESID 73 (I): C 176.862 176.862 177.327 -0.465 RESID 73 (I): CA 65.578 65.578 66.170 -0.592 RESID 73 (I): CB 37.005 37.005 37.650 -0.645 RESID 73 (I): H 8.264 8.264 8.585 -0.321 RESID 74 (N): N 116.969 116.969 118.320 -1.351 RESID 74 (N): C 178.642 178.642 177.193 1.449 RESID 74 (N): CA 55.608 55.608 56.891 -1.283 RESID 74 (N): CB 36.993 36.993 38.520 -1.527 RESID 74 (N): H 8.168 8.168 8.521 -0.353 RESID 75 (E): N 122.119 122.119 120.649 1.470 RESID 75 (E): C 179.549 179.549 178.843 0.706 RESID 75 (E): CA 58.922 58.922 59.473 -0.551 RESID 75 (E): CB 28.408 28.408 29.428 -1.020 RESID 75 (E): H 7.917 7.917 7.812 0.105 RESID 76 (E): N 120.864 120.864 119.172 1.692 RESID 76 (E): C 179.419 179.419 178.489 0.930 RESID 76 (E): CA 57.666 57.666 58.260 -0.594 RESID 76 (E): CB 26.090 26.090 28.090 -2.000 RESID 76 (E): H 8.093 8.093 8.099 -0.006 RESID 77 (A): N 124.313 124.313 121.256 3.057 RESID 77 (A): C 178.886 178.886 179.545 -0.659 RESID 77 (A): CA 54.409 54.409 54.847 -0.438 RESID 77 (A): CB 16.646 16.646 17.900 -1.254 RESID 77 (A): H 8.252 8.252 7.833 0.419 RESID 78 (A): N 119.677 119.677 120.889 -1.212 RESID 78 (A): C 181.363 181.363 179.604 1.759 RESID 78 (A): CA 54.216 54.216 54.495 -0.279 RESID 78 (A): CB 16.780 16.780 18.420 -1.640 RESID 78 (A): H 7.448 7.448 7.714 -0.266 RESID 79 (E): N 121.439 121.439 120.319 1.120 RESID 79 (E): C 178.435 178.435 178.062 0.373 RESID 79 (E): CA 58.108 58.108 58.812 -0.704 RESID 79 (E): CB 28.086 28.086 29.318 -1.232 RESID 79 (E): H 7.703 7.703 7.685 0.018 RESID 80 (W): N 121.542 121.542 122.219 -0.677 RESID 80 (W): C 179.638 179.638 177.799 1.839 RESID 80 (W): CA 61.332 61.332 60.734 0.598 RESID 80 (W): CB 28.839 28.839 29.768 -0.929 RESID 80 (W): H 8.403 8.403 8.747 -0.344 RESID 81 (D): N 120.032 120.032 118.121 1.911 RESID 81 (D): C 178.560 178.560 178.222 0.338 RESID 81 (D): CA 57.136 57.136 56.587 0.549 RESID 81 (D): CB 38.998 38.998 39.660 -0.662 RESID 81 (D): H 8.160 8.160 8.321 -0.161 RESID 82 (R): N 121.010 121.010 119.493 1.517 RESID 82 (R): C 178.218 178.218 178.208 0.010 RESID 82 (R): CA 58.773 58.773 57.813 0.960 RESID 82 (R): CB 29.634 29.634 29.939 -0.305 RESID 82 (R): H 7.773 7.773 7.389 0.384 RESID 83 (L): N 117.073 117.073 117.343 -0.270 RESID 83 (L): C 176.303 176.303 177.175 -0.872 RESID 83 (L): CA 54.728 54.728 55.989 -1.262 RESID 83 (L): CB 41.595 41.595 42.472 -0.877 RESID 83 (L): H 7.524 7.524 7.866 -0.342 RESID 84 (H): N 117.332 117.332 115.964 1.368 RESID 84 (H): CA 52.667 52.667 52.771 -0.104 RESID 84 (H): CB 26.492 26.492 29.237 -2.745 RESID 84 (H): H 7.605 7.605 7.766 -0.161 RESID 85 (P): C 177.121 177.121 177.148 -0.027 RESID 85 (P): CA 62.693 62.693 62.764 -0.071 RESID 85 (P): CB 30.970 30.970 32.371 -1.401 RESID 86 (V): N 121.026 121.026 122.932 -1.906 RESID 86 (V): C 176.285 176.285 175.766 0.519 RESID 86 (V): CA 61.702 61.702 63.147 -1.445 RESID 86 (V): CB 31.980 31.980 32.718 -0.738 RESID 86 (V): H 8.128 8.128 8.189 -0.061 RESID 87 (H): N 125.331 125.331 126.690 -1.359 RESID 87 (H): CA 55.413 55.413 55.308 0.105 RESID 87 (H): CB 29.192 29.192 30.973 -1.781 RESID 87 (H): H 8.764 8.764 8.727 0.037 RESID 88 (A): N 127.669 127.669 129.291 -1.622 RESID 88 (A): C 177.486 177.486 177.735 -0.249 RESID 88 (A): CA 51.838 51.838 52.278 -0.440 RESID 88 (A): CB 18.382 18.382 19.079 -0.698 RESID 88 (A): H 8.390 8.390 8.385 0.005 RESID 89 (G): N 109.329 109.329 107.832 1.497 RESID 89 (G): C 171.236 171.236 172.668 -1.432 RESID 89 (G): CA 43.948 43.948 44.402 -0.454 RESID 89 (G): H 7.941 7.941 7.236 0.705 RESID 90 (P): C 176.958 176.958 176.051 0.907 RESID 90 (P): CA 62.511 62.511 62.514 -0.003 RESID 90 (P): CB 31.228 31.228 32.364 -1.136 RESID 91 (I): N 122.182 122.182 121.541 0.641 RESID 91 (I): C 175.783 175.783 176.332 -0.549 RESID 91 (I): CA 59.715 59.715 60.220 -0.505 RESID 91 (I): CB 37.690 37.690 38.438 -0.748 RESID 91 (I): H 8.241 8.241 8.135 0.106 RESID 92 (A): N 130.752 130.752 130.570 0.182 RESID 92 (A): C 175.049 175.049 177.150 -2.101 RESID 92 (A): CA 50.053 50.053 50.872 -0.819 RESID 92 (A): CB 17.025 17.025 18.456 -1.431 RESID 92 (A): H 8.263 8.263 8.367 -0.104 RESID 93 (P): C 178.175 178.175 177.054 1.121 RESID 93 (P): CA 63.531 63.531 64.530 -0.999 RESID 93 (P): CB 30.598 30.598 31.856 -1.258 RESID 94 (G): N 112.274 112.274 103.866 8.408 RESID 94 (G): C 174.269 174.269 173.931 0.338 RESID 94 (G): CA 44.950 44.950 44.864 0.086 RESID 94 (G): H 8.613 8.613 8.059 0.554 RESID 95 (Q): N 120.049 120.049 118.999 1.050 RESID 95 (Q): C 175.195 175.195 175.101 0.094 RESID 95 (Q): CA 54.181 54.181 54.392 -0.211 RESID 95 (Q): CB 28.964 28.964 31.262 -2.298 RESID 95 (Q): H 7.788 7.788 7.847 -0.059 RESID 96 (M): N 121.542 121.542 119.776 1.766 RESID 96 (M): C 176.075 176.075 175.622 0.453 RESID 96 (M): CA 54.302 54.302 54.269 0.033 RESID 96 (M): CB 33.487 33.487 34.670 -1.183 RESID 96 (M): H 8.414 8.414 8.316 0.098 RESID 97 (R): N 123.895 123.895 123.180 0.715 RESID 97 (R): C 174.886 174.886 175.762 -0.876 RESID 97 (R): CA 54.851 54.851 56.158 -1.307 RESID 97 (R): CB 29.102 29.102 30.808 -1.706 RESID 97 (R): H 8.668 8.668 8.509 0.159 RESID 98 (E): N 123.454 123.454 123.618 -0.164 RESID 98 (E): C 174.698 174.698 175.362 -0.664 RESID 98 (E): CA 53.934 53.934 54.552 -0.618 RESID 98 (E): CB 28.870 28.870 29.714 -0.844 RESID 98 (E): H 8.640 8.640 8.802 -0.162 RESID 99 (P): C 177.310 177.310 176.627 0.683 RESID 99 (P): CA 62.255 62.255 62.254 0.001 RESID 100 (R): N 122.249 122.249 120.825 1.424 RESID 100 (R): C 178.541 178.541 178.594 -0.053 RESID 100 (R): CA 52.791 52.791 54.504 -1.713 RESID 100 (R): CB 29.651 29.651 31.887 -2.236 RESID 100 (R): H 9.705 9.705 8.583 1.122 RESID 101 (G): N 117.171 117.171 109.261 7.910 RESID 101 (G): C 176.082 176.082 176.120 -0.038 RESID 101 (G): CA 47.978 47.978 47.398 0.580 RESID 101 (G): H 11.576 11.576 9.267 2.309 RESID 102 (S): N 115.107 115.107 115.984 -0.877 RESID 102 (S): C 176.928 176.928 176.083 0.845 RESID 102 (S): CA 60.505 60.505 61.335 -0.830 RESID 102 (S): CB 61.273 61.273 62.422 -1.149 RESID 102 (S): H 9.200 9.200 8.490 0.710 RESID 103 (D): N 123.327 123.327 123.197 0.130 RESID 103 (D): C 179.792 179.792 178.076 1.716 RESID 103 (D): CA 56.436 56.436 57.133 -0.697 RESID 103 (D): CB 40.660 40.660 40.517 0.143 RESID 103 (D): H 7.313 7.313 7.402 -0.089 RESID 104 (I): N 126.089 126.089 119.048 7.041 RESID 104 (I): C 172.708 172.708 176.584 -3.876 RESID 104 (I): CA 65.268 65.268 64.075 1.194 RESID 104 (I): CB 35.733 35.733 37.522 -1.789 RESID 104 (I): H 7.376 7.376 7.487 -0.111 RESID 105 (A): N 112.574 112.574 118.302 -5.728 RESID 105 (A): C 177.245 177.245 177.601 -0.356 RESID 105 (A): CA 50.158 50.158 51.675 -1.516 RESID 105 (A): CB 17.583 17.583 19.146 -1.563 RESID 105 (A): H 6.905 6.905 7.597 -0.692 RESID 106 (G): N 102.545 102.545 106.758 -4.213 RESID 106 (G): C 173.806 173.806 175.471 -1.665 RESID 106 (G): CA 44.935 44.935 45.867 -0.932 RESID 106 (G): H 6.901 6.901 7.377 -0.476 RESID 107 (T): N 113.545 113.545 115.943 -2.398 RESID 107 (T): C 176.994 176.994 175.838 1.156 RESID 107 (T): CA 63.491 63.491 65.166 -1.675 RESID 107 (T): CB 68.163 68.163 69.025 -0.862 RESID 107 (T): H 8.167 8.167 7.893 0.274 RESID 108 (T): N 106.587 106.587 111.845 -5.258 RESID 108 (T): C 173.286 173.286 174.005 -0.719 RESID 108 (T): CA 60.644 60.644 61.229 -0.585 RESID 108 (T): CB 68.841 68.841 69.647 -0.806 RESID 108 (T): H 7.078 7.078 7.606 -0.528 RESID 109 (S): N 112.545 112.545 116.797 -4.252 RESID 109 (S): C 174.072 174.072 173.963 0.109 RESID 109 (S): CA 53.759 53.759 56.366 -2.607 RESID 109 (S): CB 65.925 65.925 66.512 -0.587 RESID 109 (S): H 7.063 7.063 7.531 -0.468 RESID 110 (T): N 113.000 113.000 113.310 -0.310 RESID 110 (T): C 175.876 175.876 175.798 0.078 RESID 110 (T): CA 59.109 59.109 60.368 -1.259 RESID 110 (T): CB 70.769 70.769 71.095 -0.326 RESID 110 (T): H 8.787 8.787 8.380 0.407 RESID 111 (L): N 122.955 122.955 122.187 0.768 RESID 111 (L): C 178.190 178.190 179.381 -1.191 RESID 111 (L): CA 57.509 57.509 57.957 -0.448 RESID 111 (L): CB 39.984 39.984 40.946 -0.962 RESID 111 (L): H 8.744 8.744 8.560 0.184 RESID 112 (Q): N 116.038 116.038 119.309 -3.271 RESID 112 (Q): C 179.694 179.694 178.080 1.614 RESID 112 (Q): CA 59.104 59.104 59.043 0.061 RESID 112 (Q): CB 26.831 26.831 27.965 -1.134 RESID 112 (Q): H 8.087 8.087 8.822 -0.735 RESID 113 (E): N 121.141 121.141 119.541 1.600 RESID 113 (E): C 177.739 177.739 179.032 -1.293 RESID 113 (E): CA 58.363 58.363 59.129 -0.766 RESID 113 (E): CB 28.268 28.268 29.195 -0.927 RESID 113 (E): H 7.597 7.597 7.751 -0.154 RESID 114 (Q): N 118.191 118.191 119.415 -1.224 RESID 114 (Q): C 178.242 178.242 178.664 -0.422 RESID 114 (Q): CA 59.584 59.584 59.500 0.084 RESID 114 (Q): CB 26.944 26.944 28.972 -2.028 RESID 114 (Q): H 7.939 7.939 8.183 -0.244 RESID 115 (I): N 118.450 118.450 120.074 -1.624 RESID 115 (I): C 179.560 179.560 178.156 1.404 RESID 115 (I): CA 65.128 65.128 64.971 0.157 RESID 115 (I): CB 37.374 37.374 37.749 -0.375 RESID 115 (I): H 8.568 8.568 8.658 -0.090 RESID 116 (G): N 111.333 111.333 108.211 3.122 RESID 116 (G): C 176.068 176.068 175.570 0.498 RESID 116 (G): CA 46.753 46.753 46.812 -0.059 RESID 116 (G): H 8.096 8.096 8.114 -0.018 RESID 117 (W): N 121.898 121.898 120.985 0.913 RESID 117 (W): C 178.922 178.922 178.335 0.587 RESID 117 (W): CA 61.621 61.621 58.202 3.419 RESID 117 (W): CB 26.857 26.857 29.462 -2.605 RESID 117 (W): H 8.209 8.209 7.826 0.383 RESID 118 (M): N 116.542 116.542 117.912 -1.370 RESID 118 (M): C 177.388 177.388 177.249 0.139 RESID 118 (M): CA 59.236 59.236 57.699 1.537 RESID 118 (M): CB 33.926 33.926 32.605 1.321 RESID 118 (M): H 8.444 8.444 8.340 0.104 RESID 119 (T): N 105.059 105.059 108.277 -3.218 RESID 119 (T): C 173.698 173.698 174.924 -1.226 RESID 119 (T): CA 60.733 60.733 61.377 -0.644 RESID 119 (T): CB 69.513 69.513 69.339 0.174 RESID 119 (T): H 7.846 7.846 7.795 0.051 RESID 120 (H): N 123.771 123.771 122.897 0.874 RESID 120 (H): CA 56.833 56.833 57.856 -1.023 RESID 120 (H): CB 28.064 28.064 31.419 -3.355 RESID 120 (H): H 7.164 7.164 7.529 -0.365 RESID 121 (N): N 119.903 119.903 120.216 -0.313 RESID 121 (N): C 172.676 172.676 173.404 -0.728 RESID 121 (N): CA 48.856 48.856 50.185 -1.329 RESID 121 (N): CB 39.097 39.097 38.346 0.751 RESID 121 (N): H 7.343 7.343 7.308 0.035 RESID 123 (P): C 177.534 177.534 176.369 1.165 RESID 123 (P): CA 63.741 63.741 62.913 0.829 RESID 123 (P): CB 31.775 31.775 32.131 -0.356 RESID 124 (I): N 122.849 122.849 122.381 0.468 RESID 124 (I): C 176.283 176.283 174.708 1.575 RESID 124 (I): CA 58.730 58.730 58.125 0.605 RESID 124 (I): CB 37.233 37.233 38.467 -1.234 RESID 124 (I): H 8.169 8.169 8.576 -0.407 RESID 125 (P): C 176.868 176.868 177.842 -0.974 RESID 125 (P): CA 62.385 62.385 62.087 0.298 RESID 125 (P): CB 27.782 27.782 29.806 -2.024 RESID 126 (V): N 116.294 116.294 116.944 -0.650 RESID 126 (V): C 176.590 176.590 177.045 -0.455 RESID 126 (V): CA 65.363 65.363 65.694 -0.331 RESID 126 (V): CB 29.835 29.835 30.892 -1.057 RESID 126 (V): H 8.970 8.970 8.029 0.941 RESID 127 (G): N 106.447 106.447 108.349 -1.902 RESID 127 (G): C 174.703 174.703 175.383 -0.680 RESID 127 (G): CA 46.749 46.749 47.206 -0.458 RESID 127 (G): H 7.652 7.652 8.481 -0.829 RESID 128 (E): N 121.623 121.623 122.043 -0.420 RESID 128 (E): C 179.564 179.564 178.787 0.777 RESID 128 (E): CA 57.803 57.803 58.977 -1.175 RESID 128 (E): CB 28.431 28.431 29.471 -1.040 RESID 128 (E): H 7.487 7.487 7.577 -0.090 RESID 129 (I): N 121.512 121.512 120.102 1.410 RESID 129 (I): C 176.160 176.160 177.319 -1.159 RESID 129 (I): CA 64.812 64.812 64.945 -0.133 RESID 129 (I): CB 37.048 37.048 37.547 -0.499 RESID 129 (I): H 7.989 7.989 7.935 0.054 RESID 130 (Y): N 117.173 117.173 119.533 -2.360 RESID 130 (Y): C 178.253 178.253 177.140 1.113 RESID 130 (Y): CA 55.781 55.781 59.899 -4.118 RESID 130 (Y): CB 35.821 35.821 37.850 -2.029 RESID 130 (Y): H 7.165 7.165 7.668 -0.503 RESID 131 (K): N 116.783 116.783 119.580 -2.797 RESID 131 (K): C 177.704 177.704 178.497 -0.793 RESID 131 (K): CA 59.987 59.987 59.984 0.003 RESID 131 (K): CB 31.065 31.065 32.312 -1.247 RESID 131 (K): H 7.893 7.893 7.861 0.032 RESID 132 (R): N 118.109 118.109 119.717 -1.608 RESID 132 (R): C 179.163 179.163 178.295 0.868 RESID 132 (R): CA 59.443 59.443 59.470 -0.027 RESID 132 (R): CB 28.311 28.311 29.470 -1.159 RESID 132 (R): H 7.444 7.444 7.852 -0.408 RESID 133 (W): N 122.208 122.208 118.947 3.261 RESID 133 (W): C 178.412 178.412 178.824 -0.412 RESID 133 (W): CA 57.982 57.982 58.881 -0.899 RESID 133 (W): CB 28.473 28.473 28.667 -0.194 RESID 133 (W): H 7.848 7.848 7.469 0.379 RESID 134 (I): N 119.377 119.377 119.983 -0.606 RESID 134 (I): C 178.229 178.229 178.274 -0.045 RESID 134 (I): CA 64.967 64.967 65.816 -0.849 RESID 134 (I): CB 36.899 36.899 37.478 -0.579 RESID 134 (I): H 8.366 8.366 7.936 0.430 RESID 135 (I): N 121.583 121.583 120.102 1.481 RESID 135 (I): C 178.458 178.458 178.083 0.375 RESID 135 (I): CA 65.759 65.759 65.595 0.164 RESID 135 (I): CB 36.560 36.560 37.620 -1.060 RESID 135 (I): H 8.721 8.721 8.146 0.575 RESID 136 (L): N 122.910 122.910 120.857 2.053 RESID 136 (L): C 180.667 180.667 179.618 1.049 RESID 136 (L): CA 58.390 58.390 58.282 0.108 RESID 136 (L): CB 40.278 40.278 40.849 -0.571 RESID 136 (L): H 8.195 8.195 8.308 -0.113 RESID 137 (G): N 108.295 108.295 107.112 1.183 RESID 137 (G): C 175.559 175.559 176.392 -0.833 RESID 137 (G): CA 47.061 47.061 47.142 -0.082 RESID 137 (G): H 8.105 8.105 8.028 0.077 RESID 138 (L): N 123.082 123.082 122.325 0.757 RESID 138 (L): C 178.850 178.850 178.901 -0.051 RESID 138 (L): CA 57.568 57.568 57.956 -0.388 RESID 138 (L): CB 40.986 40.986 41.645 -0.659 RESID 138 (L): H 9.333 9.333 8.316 1.017 RESID 139 (N): N 117.938 117.938 118.212 -0.274 RESID 139 (N): C 177.742 177.742 177.533 0.209 RESID 139 (N): CA 56.583 56.583 56.769 -0.186 RESID 139 (N): CB 38.574 38.574 38.169 0.405 RESID 139 (N): H 8.607 8.607 8.367 0.240 RESID 140 (K): N 119.634 119.634 121.030 -1.396 RESID 140 (K): C 178.941 178.941 178.662 0.279 RESID 140 (K): CA 59.532 59.532 58.421 1.111 RESID 140 (K): CB 31.590 31.590 32.010 -0.420 RESID 140 (K): H 7.489 7.489 7.605 -0.116 RESID 141 (I): N 120.495 120.495 119.654 0.841 RESID 141 (I): C 178.242 178.242 177.729 0.513 RESID 141 (I): CA 64.715 64.715 65.492 -0.777 RESID 141 (I): CB 37.361 37.361 38.117 -0.756 RESID 141 (I): H 7.820 7.820 7.828 -0.008 RESID 142 (V): N 118.963 118.963 117.287 1.676 RESID 142 (V): C 178.837 178.837 177.037 1.800 RESID 142 (V): CA 65.102 65.102 65.306 -0.205 RESID 142 (V): CB 30.802 30.802 31.683 -0.881 RESID 142 (V): H 8.420 8.420 8.123 0.297 RESID 143 (R): N 118.110 118.110 118.869 -0.759 RESID 143 (R): C 177.905 177.905 177.895 0.010 RESID 143 (R): CA 58.020 58.020 58.398 -0.378 RESID 143 (R): CB 29.103 29.103 30.406 -1.303 RESID 143 (R): H 7.513 7.513 8.075 -0.562 RESID 144 (M): N 118.063 118.063 118.340 -0.277 RESID 144 (M): CA 57.002 57.002 57.041 -0.039 RESID 144 (M): CB 31.937 31.937 33.975 -2.038 RESID 144 (M): H 7.708 7.708 7.773 -0.065 RESID 150 (I): C 175.950 175.950 176.294 -0.344 RESID 150 (I): CA 54.937 54.937 62.522 -7.585 RESID 151 (L): N 121.739 121.739 122.350 -0.611 RESID 151 (L): C 179.081 179.081 177.398 1.683 RESID 151 (L): CA 57.887 57.887 57.455 0.432 RESID 151 (L): CB 40.276 40.276 41.559 -1.283 RESID 151 (L): H 8.088 8.088 8.258 -0.170 RESID 152 (D): N 116.919 116.919 115.643 1.276 RESID 152 (D): CA 54.733 54.733 53.478 1.255 RESID 152 (D): CB 37.577 37.577 40.983 -3.406 RESID 152 (D): H 8.280 8.280 8.274 0.006 RESID 154 (R): C 175.767 175.767 175.234 0.533 RESID 154 (R): CA 53.765 53.765 53.729 0.036 RESID 154 (R): CB 31.828 31.828 32.654 -0.826 RESID 155 (Q): N 127.597 127.597 124.383 3.214 RESID 155 (Q): C 177.138 177.138 175.438 1.700 RESID 155 (Q): CA 55.402 55.402 55.751 -0.349 RESID 155 (Q): CB 26.369 26.369 29.208 -2.839 RESID 155 (Q): H 7.702 7.702 7.624 0.078 RESID 156 (G): N 116.971 116.971 112.682 4.289 RESID 156 (G): C 173.487 173.487 175.012 -1.525 RESID 156 (G): CA 44.620 44.620 43.025 1.595 RESID 156 (G): H 9.766 9.766 8.487 1.279 RESID 157 (P): C 177.024 177.024 177.007 0.017 RESID 157 (P): CA 65.236 65.236 64.680 0.556 RESID 158 (K): N 115.398 115.398 114.620 0.778 RESID 158 (K): C 175.647 175.647 175.585 0.062 RESID 158 (K): CA 53.552 53.552 55.225 -1.673 RESID 158 (K): CB 31.288 31.288 33.037 -1.749 RESID 158 (K): H 8.449 8.449 8.003 0.446 RESID 159 (E): N 126.015 126.015 121.602 4.413 RESID 159 (E): C 174.613 174.613 174.814 -0.201 RESID 159 (E): CA 53.094 53.094 53.522 -0.428 RESID 159 (E): CB 30.960 30.960 29.203 1.757 RESID 159 (E): H 6.965 6.965 7.558 -0.593 RESID 160 (P): C 177.549 177.549 177.258 0.291 RESID 160 (P): CA 62.981 62.981 63.192 -0.211 RESID 160 (P): CB 31.569 31.569 32.194 -0.625 RESID 161 (F): N 128.330 128.330 124.584 3.746 RESID 161 (F): C 176.802 176.802 176.954 -0.152 RESID 161 (F): CA 62.509 62.509 62.379 0.130 RESID 161 (F): CB 38.425 38.425 39.699 -1.274 RESID 161 (F): H 9.365 9.365 9.174 0.191 RESID 162 (R): N 115.935 115.935 116.962 -1.027 RESID 162 (R): C 177.306 177.306 177.435 -0.129 RESID 162 (R): CA 59.309 59.309 58.977 0.332 RESID 162 (R): CB 28.973 28.973 29.026 -0.053 RESID 162 (R): H 8.955 8.955 8.257 0.698 RESID 163 (D): N 119.341 119.341 120.539 -1.198 RESID 163 (D): C 178.200 178.200 177.562 0.638 RESID 163 (D): CA 56.673 56.673 56.600 0.073 RESID 163 (D): CB 39.404 39.404 40.887 -1.483 RESID 163 (D): H 6.915 6.915 7.734 -0.819 RESID 164 (Y): N 124.517 124.517 121.487 3.030 RESID 164 (Y): C 176.010 176.010 177.217 -1.207 RESID 164 (Y): CA 59.022 59.022 61.098 -2.076 RESID 164 (Y): CB 37.334 37.334 38.318 -0.984 RESID 164 (Y): H 7.449 7.449 7.604 -0.155 RESID 165 (V): N 120.308 120.308 118.607 1.701 RESID 165 (V): C 177.809 177.809 178.215 -0.406 RESID 165 (V): CA 66.119 66.119 66.974 -0.855 RESID 165 (V): CB 30.516 30.516 30.464 0.052 RESID 165 (V): H 8.233 8.233 8.054 0.179 RESID 166 (D): N 118.556 118.556 119.905 -1.349 RESID 166 (D): C 178.967 178.967 179.064 -0.097 RESID 166 (D): CA 57.397 57.397 57.404 -0.007 RESID 166 (D): CB 40.402 40.402 40.107 0.295 RESID 166 (D): H 7.477 7.477 7.883 -0.406 RESID 167 (R): N 119.305 119.305 119.515 -0.210 RESID 167 (R): C 179.130 179.130 178.607 0.523 RESID 167 (R): CA 59.632 59.632 58.584 1.048 RESID 167 (R): CB 29.301 29.301 29.750 -0.449 RESID 167 (R): H 7.763 7.763 7.962 -0.199 RESID 168 (F): N 124.615 124.615 121.967 2.648 RESID 168 (F): CA 61.879 61.879 61.676 0.203 RESID 168 (F): H 8.964 8.964 8.627 0.337 RESID 193 (N): C 175.073 175.073 173.968 1.105 RESID 193 (N): CA 52.412 52.412 53.196 -0.784 RESID 193 (N): CB 37.527 37.527 40.005 -2.478 RESID 194 (A): N 124.930 124.930 122.483 2.447 RESID 194 (A): C 175.707 175.707 176.762 -1.055 RESID 194 (A): CA 51.299 51.299 51.916 -0.617 RESID 194 (A): CB 17.885 17.885 19.622 -1.737 RESID 194 (A): H 7.170 7.170 7.474 -0.304 RESID 195 (N): N 119.594 119.594 119.896 -0.302 RESID 195 (N): C 172.979 172.979 175.365 -2.386 RESID 195 (N): CA 50.967 50.967 52.428 -1.461 RESID 195 (N): CB 34.808 34.808 37.980 -3.171 RESID 195 (N): H 8.983 8.983 8.462 0.521 RESID 196 (P): C 178.957 178.957 177.815 1.142 RESID 196 (P): CA 66.313 66.313 66.024 0.289 RESID 196 (P): CB 31.188 31.188 31.741 -0.553 RESID 197 (D): N 115.874 115.874 116.138 -0.264 RESID 197 (D): C 179.114 179.114 177.955 1.159 RESID 197 (D): CA 56.882 56.882 56.289 0.593 RESID 197 (D): CB 40.320 40.320 40.009 0.311 RESID 197 (D): H 7.625 7.625 9.423 -1.798 RESID 198 (C): N 116.924 116.924 119.715 -2.791 RESID 198 (C): C 176.465 176.465 176.097 0.368 RESID 198 (C): CA 63.169 63.169 61.068 2.101 RESID 198 (C): CB 27.167 27.167 27.794 -0.627 RESID 198 (C): H 8.464 8.464 7.553 0.911 RESID 199 (K): N 122.133 122.133 120.976 1.157 RESID 199 (K): C 178.115 178.115 178.578 -0.463 RESID 199 (K): CA 60.964 60.964 60.168 0.796 RESID 199 (K): CB 31.361 31.361 32.355 -0.994 RESID 199 (K): H 9.412 9.412 8.555 0.857 RESID 200 (T): N 113.262 113.262 113.191 0.071 RESID 200 (T): C 176.415 176.415 176.448 -0.033 RESID 200 (T): CA 66.219 66.219 65.848 0.371 RESID 200 (T): CB 68.297 68.297 68.518 -0.221 RESID 200 (T): H 7.494 7.494 7.721 -0.227 RESID 201 (I): N 122.732 122.732 121.618 1.114 RESID 201 (I): C 178.415 178.415 178.453 -0.038 RESID 201 (I): CA 63.967 63.967 62.673 1.294 RESID 201 (I): CB 37.242 37.242 37.025 0.217 RESID 201 (I): H 6.728 6.728 7.095 -0.367 RESID 202 (L): N 119.251 119.251 120.738 -1.487 RESID 202 (L): C 180.658 180.658 179.325 1.333 RESID 202 (L): CA 57.064 57.064 57.937 -0.873 RESID 202 (L): CB 40.987 40.987 41.243 -0.256 RESID 202 (L): H 8.385 8.385 8.536 -0.151 RESID 203 (K): N 119.240 119.240 117.291 1.949 RESID 203 (K): C 178.347 178.347 177.240 1.107 RESID 203 (K): CA 58.297 58.297 58.105 0.192 RESID 203 (K): CB 30.704 30.704 32.486 -1.782 RESID 203 (K): H 8.395 8.395 8.425 -0.030 RESID 204 (A): N 120.584 120.584 120.805 -0.221 RESID 204 (A): C 178.811 178.811 177.634 1.177 RESID 204 (A): CA 52.939 52.939 51.883 1.056 RESID 204 (A): CB 17.462 17.462 19.375 -1.913 RESID 204 (A): H 7.115 7.115 7.392 -0.277 RESID 205 (L): N 118.684 118.684 120.271 -1.587 RESID 205 (L): C 178.468 178.468 177.479 0.989 RESID 205 (L): CA 55.890 55.890 54.114 1.776 RESID 205 (L): CB 41.404 41.404 42.807 -1.403 RESID 205 (L): H 7.352 7.352 7.187 0.165 RESID 206 (G): N 104.984 104.984 107.546 -2.562 RESID 206 (G): C 171.732 171.732 175.020 -3.288 RESID 206 (G): CA 43.912 43.912 44.328 -0.416 RESID 206 (G): H 7.381 7.381 8.381 -1.000 RESID 207 (P): C 178.227 178.227 177.605 0.622 RESID 207 (P): CA 63.017 63.017 63.920 -0.904 RESID 207 (P): CB 30.945 30.945 32.107 -1.162 RESID 208 (G): N 110.320 110.320 106.991 3.329 RESID 208 (G): C 174.622 174.622 173.572 1.050 RESID 208 (G): CA 44.911 44.911 44.445 0.466 RESID 208 (G): H 8.686 8.686 8.293 0.393 RESID 209 (A): N 123.707 123.707 124.833 -1.126 RESID 209 (A): C 177.737 177.737 177.230 0.507 RESID 209 (A): CA 52.003 52.003 52.352 -0.349 RESID 209 (A): CB 18.744 18.744 19.499 -0.755 RESID 209 (A): H 7.150 7.150 7.758 -0.608 RESID 210 (T): N 113.619 113.619 118.581 -4.962 RESID 210 (T): C 175.876 175.876 176.066 -0.190 RESID 210 (T): CA 60.024 60.024 62.025 -2.001 RESID 210 (T): CB 70.901 70.901 70.076 0.825 RESID 210 (T): H 8.527 8.527 7.772 0.755 RESID 211 (L): N 122.955 122.955 125.931 -2.976 RESID 211 (L): C 179.156 179.156 179.029 0.127 RESID 211 (L): CA 57.708 57.708 58.780 -1.072 RESID 211 (L): CB 40.105 40.105 41.797 -1.692 RESID 211 (L): H 8.744 8.744 8.660 0.084 RESID 212 (E): N 117.895 117.895 119.353 -1.458 RESID 212 (E): C 179.562 179.562 178.648 0.914 RESID 212 (E): CA 59.890 59.890 59.876 0.014 RESID 212 (E): CB 28.175 28.175 29.187 -1.012 RESID 212 (E): H 8.475 8.475 8.855 -0.380 RESID 213 (E): N 120.952 120.952 119.371 1.581 RESID 213 (E): C 180.145 180.145 179.222 0.923 RESID 213 (E): CA 58.972 58.972 59.140 -0.168 RESID 213 (E): CB 28.702 28.702 29.379 -0.677 RESID 213 (E): H 7.697 7.697 7.484 0.213 RESID 214 (M): N 120.336 120.336 118.906 1.430 RESID 214 (M): C 177.479 177.479 178.619 -1.140 RESID 214 (M): CA 59.799 59.799 59.894 -0.095 RESID 214 (M): CB 32.189 32.189 32.707 -0.518 RESID 214 (M): H 8.425 8.425 8.357 0.068 RESID 215 (M): N 117.288 117.288 117.731 -0.443 RESID 215 (M): C 179.727 179.727 178.618 1.109 RESID 215 (M): CA 58.940 58.940 59.775 -0.835 RESID 215 (M): CB 31.779 31.779 32.406 -0.627 RESID 215 (M): H 8.724 8.724 8.479 0.245 RESID 216 (T): N 117.071 117.071 115.425 1.646 RESID 216 (T): C 176.723 176.723 176.925 -0.202 RESID 216 (T): CA 66.075 66.075 66.515 -0.440 RESID 216 (T): CB 68.086 68.086 68.478 -0.392 RESID 216 (T): H 8.249 8.249 7.965 0.284 RESID 217 (A): N 123.326 123.326 124.385 -1.059 RESID 217 (A): C 179.598 179.598 178.651 0.947 RESID 217 (A): CA 54.428 54.428 54.552 -0.124 RESID 217 (A): CB 18.026 18.026 18.406 -0.380 RESID 217 (A): H 7.888 7.888 8.133 -0.245 RESID 218 (C): N 111.345 111.345 116.428 -5.083 RESID 218 (C): C 175.569 175.569 174.180 1.389 RESID 218 (C): CA 59.945 59.945 58.592 1.353 RESID 218 (C): CB 27.627 27.627 27.539 0.088 RESID 218 (C): H 7.323 7.323 7.710 -0.387 RESID 219 (Q): N 122.489 122.489 121.676 0.813 RESID 219 (Q): C 176.515 176.515 176.365 0.150 RESID 219 (Q): CA 57.867 57.867 57.367 0.500 RESID 219 (Q): CB 27.685 27.685 28.883 -1.198 RESID 219 (Q): H 7.449 7.449 7.462 -0.013 RESID 220 (G): N 109.961 109.961 113.303 -3.342 RESID 220 (G): C 174.537 174.537 173.839 0.698 RESID 220 (G): CA 44.908 44.908 45.396 -0.488 RESID 220 (G): H 8.537 8.537 8.662 -0.125 N HA C CA CB H RESID 3 (V): -0.122 ----- -0.484 -1.236 -2.325 -0.160 RESID 4 (Q): 1.308 ----- 1.374 0.492 -0.173 -0.151 RESID 5 (N): 3.271 ----- 0.407 -2.482 -1.134 -0.116 RESID 6 (L): -4.007 ----- 1.208 -0.348 -1.716 -0.570 RESID 7 (Q): -1.081 ----- 0.056 0.455 -0.576 -0.696 RESID 8 (G): 2.244 ----- 0.146 -0.148 ----- 0.445 RESID 9 (Q): 1.586 ----- -0.267 -1.255 -0.524 -0.146 RESID 10 (M): -1.474 ----- -0.464 -0.768 -1.385 -0.241 RESID 11 (V): 1.074 ----- -0.373 0.190 -1.129 0.077 RESID 12 (H): -0.059 ----- ----- 0.586 0.705 0.133 RESID 13 (Q): -0.906 ----- -0.270 -0.482 1.018 0.077 RESID 14 (A): -2.472 ----- 0.135 -0.609 -1.604 -0.186 RESID 15 (I): -0.340 ----- -1.935 -0.394 -0.705 -0.246 RESID 16 (S): 0.941 ----- -0.311 -0.726 -1.146 -0.038 RESID 17 (P): ----- ----- 0.807 -0.021 -0.720 ----- RESID 18 (R): -0.533 ----- 0.822 -1.160 -0.911 0.262 RESID 19 (T): 1.597 ----- -0.718 -0.707 -0.680 0.276 RESID 20 (L): 0.076 ----- -0.290 -0.889 -1.057 -0.580 RESID 21 (N): -1.056 ----- 0.156 -0.519 -0.711 0.207 RESID 22 (A): -0.885 ----- ----- -0.677 -0.704 -0.287 RESID 23 (W): ----- ----- -2.019 -2.063 ----- ----- RESID 24 (V): 2.983 ----- 0.702 0.809 -0.435 0.104 RESID 25 (K): -2.685 ----- 0.425 -1.163 -1.639 0.221 RESID 26 (V): ----- ----- -0.616 -1.110 ----- ----- RESID 27 (V): 1.178 ----- 0.870 -0.626 ----- -0.165 RESID 28 (E): 1.736 ----- -0.830 -0.305 -0.337 0.565 RESID 29 (E): -2.615 ----- -0.254 0.098 -0.248 -0.054 RESID 30 (K): -4.157 ----- 0.727 1.112 1.197 0.021 RESID 31 (A): 0.256 ----- -2.641 -1.777 -1.903 0.514 RESID 32 (F): -3.016 ----- -0.045 2.098 -1.425 -0.926 RESID 33 (S): -2.524 ----- -1.335 0.439 -0.907 -0.542 RESID 34 (P): ----- ----- 0.298 0.378 -0.721 ----- RESID 35 (E): -1.974 ----- -0.954 -0.580 0.031 -0.039 RESID 36 (V): -2.003 ----- -1.243 -1.328 -0.956 0.260 RESID 37 (I): -0.983 ----- 0.247 0.938 -0.974 -0.163 RESID 38 (P): ----- ----- 1.168 -1.137 -1.655 ----- RESID 39 (M): -0.231 ----- -0.972 0.403 -0.581 -0.522 RESID 40 (F): -0.212 ----- 1.119 -0.114 -1.189 -0.273 RESID 41 (S): 0.019 ----- 0.024 0.567 ----- 0.220 RESID 42 (A): -0.601 ----- 0.016 -0.462 -1.370 0.235 RESID 43 (L): ----- ----- -1.617 -1.165 ----- ----- RESID 44 (S): -2.181 ----- 1.360 -0.765 0.223 -0.401 RESID 45 (E): 3.241 ----- 0.934 0.206 -1.445 0.032 RESID 46 (G): 4.188 ----- 0.305 0.405 ----- 0.861 RESID 47 (A): -4.314 ----- 1.411 0.626 -0.230 -0.018 RESID 48 (T): -6.705 ----- 0.040 -0.970 0.251 0.573 RESID 49 (P): ----- ----- -1.671 0.353 -1.923 ----- RESID 50 (Q): -0.723 ----- 0.967 0.677 0.137 0.383 RESID 51 (D): 0.362 ----- -0.760 -0.074 0.072 0.220 RESID 52 (L): 0.703 ----- -0.019 -0.492 -2.428 -0.248 RESID 53 (N): 1.156 ----- 0.694 -0.122 -1.891 0.156 RESID 54 (T): 2.074 ----- 0.299 -0.427 -1.075 0.351 RESID 55 (M): -0.232 ----- 0.514 0.308 -0.501 0.002 RESID 56 (L): 0.829 ----- -0.544 0.134 -1.312 0.542 RESID 57 (N): -1.587 ----- -0.798 -1.142 -0.373 -0.302 RESID 58 (T): -3.293 ----- -0.866 -1.550 0.026 -0.365 RESID 59 (V): 3.959 ----- -0.465 2.731 -0.151 -0.282 RESID 60 (G): 2.152 ----- -0.779 -2.285 ----- 0.716 RESID 61 (G): 0.994 ----- -1.437 -0.968 ----- -0.064 RESID 62 (H): -3.046 ----- ----- -0.179 0.118 0.687 RESID 63 (Q): -5.482 ----- 1.459 0.488 -1.293 0.397 RESID 64 (A): 0.392 ----- 1.759 0.052 -0.973 -0.039 RESID 65 (A): 0.643 ----- -0.082 -0.572 -0.935 -0.327 RESID 66 (M): -3.034 ----- 1.317 -1.957 -2.231 -0.154 RESID 67 (Q): 0.888 ----- -0.081 -0.649 -1.527 0.003 RESID 68 (M): 1.418 ----- 0.604 1.121 0.134 -0.185 RESID 69 (L): 2.050 ----- 0.111 -0.266 -0.952 -0.152 RESID 70 (K): -0.545 ----- 0.429 -1.072 -1.399 -0.018 RESID 71 (E): 0.969 ----- 0.385 -0.459 -1.096 0.250 RESID 72 (T): 0.467 ----- -0.615 -0.419 -0.344 0.063 RESID 73 (I): 0.874 ----- -0.465 -0.592 -0.645 -0.321 RESID 74 (N): -1.351 ----- 1.449 -1.283 -1.527 -0.353 RESID 75 (E): 1.470 ----- 0.706 -0.551 -1.020 0.105 RESID 76 (E): 1.692 ----- 0.930 -0.594 -2.000 -0.006 RESID 77 (A): 3.057 ----- -0.659 -0.438 -1.254 0.419 RESID 78 (A): -1.212 ----- 1.759 -0.279 -1.640 -0.266 RESID 79 (E): 1.120 ----- 0.373 -0.704 -1.232 0.018 RESID 80 (W): -0.677 ----- 1.839 0.598 -0.929 -0.344 RESID 81 (D): 1.911 ----- 0.338 0.549 -0.662 -0.161 RESID 82 (R): 1.517 ----- 0.010 0.960 -0.305 0.384 RESID 83 (L): -0.270 ----- -0.872 -1.262 -0.877 -0.342 RESID 84 (H): 1.368 ----- ----- -0.104 -2.745 -0.161 RESID 85 (P): ----- ----- -0.027 -0.071 -1.401 ----- RESID 86 (V): -1.906 ----- 0.519 -1.445 -0.738 -0.061 RESID 87 (H): -1.359 ----- ----- 0.105 -1.781 0.037 RESID 88 (A): -1.622 ----- -0.249 -0.440 -0.698 0.005 RESID 89 (G): 1.497 ----- -1.432 -0.454 ----- 0.705 RESID 90 (P): ----- ----- 0.907 -0.003 -1.136 ----- RESID 91 (I): 0.641 ----- -0.549 -0.505 -0.748 0.106 RESID 92 (A): 0.182 ----- -2.101 -0.819 -1.431 -0.104 RESID 93 (P): ----- ----- 1.121 -0.999 -1.258 ----- RESID 94 (G): 8.408 ----- 0.338 0.086 ----- 0.554 RESID 95 (Q): 1.050 ----- 0.094 -0.211 -2.298 -0.059 RESID 96 (M): 1.766 ----- 0.453 0.033 -1.183 0.098 RESID 97 (R): 0.715 ----- -0.876 -1.307 -1.706 0.159 RESID 98 (E): -0.164 ----- -0.664 -0.618 -0.844 -0.162 RESID 99 (P): ----- ----- 0.683 0.001 ----- ----- RESID 100 (R): 1.424 ----- -0.053 -1.713 -2.236 1.122 RESID 101 (G): 7.910 ----- -0.038 0.580 ----- 2.309 RESID 102 (S): -0.877 ----- 0.845 -0.830 -1.149 0.710 RESID 103 (D): 0.130 ----- 1.716 -0.697 0.143 -0.089 RESID 104 (I): 7.041 ----- -3.876 1.194 -1.789 -0.111 RESID 105 (A): -5.728 ----- -0.356 -1.516 -1.563 -0.692 RESID 106 (G): -4.213 ----- -1.665 -0.932 ----- -0.476 RESID 107 (T): -2.398 ----- 1.156 -1.675 -0.862 0.274 RESID 108 (T): -5.258 ----- -0.719 -0.585 -0.806 -0.528 RESID 109 (S): -4.252 ----- 0.109 -2.607 -0.587 -0.468 RESID 110 (T): -0.310 ----- 0.078 -1.259 -0.326 0.407 RESID 111 (L): 0.768 ----- -1.191 -0.448 -0.962 0.184 RESID 112 (Q): -3.271 ----- 1.614 0.061 -1.134 -0.735 RESID 113 (E): 1.600 ----- -1.293 -0.766 -0.927 -0.154 RESID 114 (Q): -1.224 ----- -0.422 0.084 -2.028 -0.244 RESID 115 (I): -1.624 ----- 1.404 0.157 -0.375 -0.090 RESID 116 (G): 3.122 ----- 0.498 -0.059 ----- -0.018 RESID 117 (W): 0.913 ----- 0.587 3.419 -2.605 0.383 RESID 118 (M): -1.370 ----- 0.139 1.537 1.321 0.104 RESID 119 (T): -3.218 ----- -1.226 -0.644 0.174 0.051 RESID 120 (H): 0.874 ----- ----- -1.023 -3.355 -0.365 RESID 121 (N): -0.313 ----- -0.728 -1.329 0.751 0.035 RESID 123 (P): ----- ----- 1.165 0.829 -0.356 ----- RESID 124 (I): 0.468 ----- 1.575 0.605 -1.234 -0.407 RESID 125 (P): ----- ----- -0.974 0.298 -2.024 ----- RESID 126 (V): -0.650 ----- -0.455 -0.331 -1.057 0.941 RESID 127 (G): -1.902 ----- -0.680 -0.458 ----- -0.829 RESID 128 (E): -0.420 ----- 0.777 -1.175 -1.040 -0.090 RESID 129 (I): 1.410 ----- -1.159 -0.133 -0.499 0.054 RESID 130 (Y): -2.360 ----- 1.113 -4.118 -2.029 -0.503 RESID 131 (K): -2.797 ----- -0.793 0.003 -1.247 0.032 RESID 132 (R): -1.608 ----- 0.868 -0.027 -1.159 -0.408 RESID 133 (W): 3.261 ----- -0.412 -0.899 -0.194 0.379 RESID 134 (I): -0.606 ----- -0.045 -0.849 -0.579 0.430 RESID 135 (I): 1.481 ----- 0.375 0.164 -1.060 0.575 RESID 136 (L): 2.053 ----- 1.049 0.108 -0.571 -0.113 RESID 137 (G): 1.183 ----- -0.833 -0.082 ----- 0.077 RESID 138 (L): 0.757 ----- -0.051 -0.388 -0.659 1.017 RESID 139 (N): -0.274 ----- 0.209 -0.186 0.405 0.240 RESID 140 (K): -1.396 ----- 0.279 1.111 -0.420 -0.116 RESID 141 (I): 0.841 ----- 0.513 -0.777 -0.756 -0.008 RESID 142 (V): 1.676 ----- 1.800 -0.205 -0.881 0.297 RESID 143 (R): -0.759 ----- 0.010 -0.378 -1.303 -0.562 RESID 144 (M): -0.277 ----- ----- -0.039 -2.038 -0.065 RESID 150 (I): ----- ----- -0.344 -7.585 ----- ----- RESID 151 (L): -0.611 ----- 1.683 0.432 -1.283 -0.170 RESID 152 (D): 1.276 ----- ----- 1.255 -3.406 0.006 RESID 154 (R): ----- ----- 0.533 0.036 -0.826 ----- RESID 155 (Q): 3.214 ----- 1.700 -0.349 -2.839 0.078 RESID 156 (G): 4.289 ----- -1.525 1.595 ----- 1.279 RESID 157 (P): ----- ----- 0.017 0.556 ----- ----- RESID 158 (K): 0.778 ----- 0.062 -1.673 -1.749 0.446 RESID 159 (E): 4.413 ----- -0.201 -0.428 1.757 -0.593 RESID 160 (P): ----- ----- 0.291 -0.211 -0.625 ----- RESID 161 (F): 3.746 ----- -0.152 0.130 -1.274 0.191 RESID 162 (R): -1.027 ----- -0.129 0.332 -0.053 0.698 RESID 163 (D): -1.198 ----- 0.638 0.073 -1.483 -0.819 RESID 164 (Y): 3.030 ----- -1.207 -2.076 -0.984 -0.155 RESID 165 (V): 1.701 ----- -0.406 -0.855 0.052 0.179 RESID 166 (D): -1.349 ----- -0.097 -0.007 0.295 -0.406 RESID 167 (R): -0.210 ----- 0.523 1.048 -0.449 -0.199 RESID 168 (F): 2.648 ----- ----- 0.203 ----- 0.337 RESID 193 (N): ----- ----- 1.105 -0.784 -2.478 ----- RESID 194 (A): 2.447 ----- -1.055 -0.617 -1.737 -0.304 RESID 195 (N): -0.302 ----- -2.386 -1.461 -3.171 0.521 RESID 196 (P): ----- ----- 1.142 0.289 -0.553 ----- RESID 197 (D): -0.264 ----- 1.159 0.593 0.311 -1.798 RESID 198 (C): -2.791 ----- 0.368 2.101 -0.627 0.911 RESID 199 (K): 1.157 ----- -0.463 0.796 -0.994 0.857 RESID 200 (T): 0.071 ----- -0.033 0.371 -0.221 -0.227 RESID 201 (I): 1.114 ----- -0.038 1.294 0.217 -0.367 RESID 202 (L): -1.487 ----- 1.333 -0.873 -0.256 -0.151 RESID 203 (K): 1.949 ----- 1.107 0.192 -1.782 -0.030 RESID 204 (A): -0.221 ----- 1.177 1.056 -1.913 -0.277 RESID 205 (L): -1.587 ----- 0.989 1.776 -1.403 0.165 RESID 206 (G): -2.562 ----- -3.288 -0.416 ----- -1.000 RESID 207 (P): ----- ----- 0.622 -0.904 -1.162 ----- RESID 208 (G): 3.329 ----- 1.050 0.466 ----- 0.393 RESID 209 (A): -1.126 ----- 0.507 -0.349 -0.755 -0.608 RESID 210 (T): -4.962 ----- -0.190 -2.001 0.825 0.755 RESID 211 (L): -2.976 ----- 0.127 -1.072 -1.692 0.084 RESID 212 (E): -1.458 ----- 0.914 0.014 -1.012 -0.380 RESID 213 (E): 1.581 ----- 0.923 -0.168 -0.677 0.213 RESID 214 (M): 1.430 ----- -1.140 -0.095 -0.518 0.068 RESID 215 (M): -0.443 ----- 1.109 -0.835 -0.627 0.245 RESID 216 (T): 1.646 ----- -0.202 -0.440 -0.392 0.284 RESID 217 (A): -1.059 ----- 0.947 -0.124 -0.380 -0.245 RESID 218 (C): -5.083 ----- 1.389 1.353 0.088 -0.387 RESID 219 (Q): 0.813 ----- 0.150 0.500 -1.198 -0.013 RESID 220 (G): -3.342 ----- 0.698 -0.488 ----- -0.125 DATA CS_STAT_INFO N RMS: 2.412 ppm Count: 168 Average Difference: 0.002 +/- 2.419 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.996 ppm Count: 179 Average Difference: -0.067 +/- 0.997 ppm DATA CS_STAT_INFO CA RMS: 1.129 ppm Count: 188 Average Difference: 0.299 +/- 1.092 ppm DATA CS_STAT_INFO CB RMS: 1.304 ppm Count: 164 Average Difference: 0.951 +/- 0.896 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 168 Average Difference: -0.020 +/- 0.466 ppm ############################################################################ For conformer 71: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 116.906 4.891 RESID 2 (I): C 175.076 175.076 174.619 0.457 RESID 2 (I): CA 60.065 60.065 59.655 0.410 RESID 2 (I): CB 36.922 36.922 41.117 -4.196 RESID 2 (I): H 8.833 8.833 7.917 0.916 RESID 3 (V): N 123.386 123.386 123.655 -0.269 RESID 3 (V): C 173.600 173.600 173.937 -0.337 RESID 3 (V): CA 58.889 58.889 60.428 -1.539 RESID 3 (V): CB 34.329 34.329 36.446 -2.117 RESID 3 (V): H 8.866 8.866 9.026 -0.160 RESID 4 (Q): N 122.509 122.509 121.227 1.282 RESID 4 (Q): C 176.878 176.878 175.570 1.308 RESID 4 (Q): CA 54.598 54.598 54.168 0.430 RESID 4 (Q): CB 29.830 29.830 29.980 -0.150 RESID 4 (Q): H 8.295 8.295 8.457 -0.162 RESID 5 (N): N 124.919 124.919 121.584 3.335 RESID 5 (N): C 177.265 177.265 176.925 0.340 RESID 5 (N): CA 50.735 50.735 52.904 -2.169 RESID 5 (N): CB 38.044 38.044 39.057 -1.013 RESID 5 (N): H 8.826 8.826 8.931 -0.105 RESID 6 (L): N 119.054 119.054 122.499 -3.445 RESID 6 (L): C 178.117 178.117 177.621 0.496 RESID 6 (L): CA 57.091 57.091 57.261 -0.170 RESID 6 (L): CB 40.486 40.486 40.639 -0.153 RESID 6 (L): H 8.122 8.122 8.690 -0.568 RESID 7 (Q): N 116.418 116.418 116.931 -0.513 RESID 7 (Q): C 176.219 176.219 176.443 -0.224 RESID 7 (Q): CA 55.744 55.744 55.460 0.284 RESID 7 (Q): CB 27.704 27.704 28.398 -0.694 RESID 7 (Q): H 7.508 7.508 8.035 -0.527 RESID 8 (G): N 108.195 108.195 106.022 2.173 RESID 8 (G): C 174.173 174.173 174.044 0.129 RESID 8 (G): CA 44.989 44.989 45.117 -0.128 RESID 8 (G): H 8.030 8.030 7.584 0.446 RESID 9 (Q): N 120.479 120.479 119.255 1.224 RESID 9 (Q): C 175.131 175.131 175.534 -0.403 RESID 9 (Q): CA 53.889 53.889 55.120 -1.230 RESID 9 (Q): CB 28.735 28.735 29.261 -0.526 RESID 9 (Q): H 7.856 7.856 8.013 -0.157 RESID 10 (M): N 121.290 121.290 122.685 -1.395 RESID 10 (M): C 175.928 175.928 176.192 -0.264 RESID 10 (M): CA 53.759 53.759 54.683 -0.924 RESID 10 (M): CB 30.347 30.347 31.366 -1.020 RESID 10 (M): H 8.403 8.403 8.627 -0.224 RESID 11 (V): N 120.364 120.364 121.270 -0.906 RESID 11 (V): C 174.208 174.208 174.281 -0.073 RESID 11 (V): CA 59.235 59.235 59.744 -0.509 RESID 11 (V): CB 34.606 34.606 35.373 -0.767 RESID 11 (V): H 9.036 9.036 8.848 0.188 RESID 12 (H): N 121.877 121.877 122.831 -0.954 RESID 12 (H): CA 56.827 56.827 56.255 0.572 RESID 12 (H): CB 31.713 31.713 30.539 1.174 RESID 12 (H): H 8.642 8.642 8.668 -0.026 RESID 13 (Q): N 126.102 126.102 126.405 -0.303 RESID 13 (Q): C 173.703 173.703 174.382 -0.679 RESID 13 (Q): CA 53.626 53.626 54.034 -0.408 RESID 13 (Q): CB 31.524 31.524 30.853 0.671 RESID 13 (Q): H 7.905 7.905 7.914 -0.009 RESID 14 (A): N 125.798 125.798 127.218 -1.420 RESID 14 (A): C 178.115 178.115 177.785 0.330 RESID 14 (A): CA 51.739 51.739 52.372 -0.633 RESID 14 (A): CB 18.009 18.009 19.690 -1.681 RESID 14 (A): H 8.248 8.248 8.445 -0.197 RESID 15 (I): N 121.853 121.853 122.744 -0.891 RESID 15 (I): C 174.670 174.670 175.988 -1.318 RESID 15 (I): CA 61.604 61.604 61.543 0.061 RESID 15 (I): CB 37.613 37.613 39.178 -1.565 RESID 15 (I): H 8.207 8.207 8.258 -0.051 RESID 16 (S): N 123.681 123.681 123.947 -0.266 RESID 16 (S): C 174.298 174.298 174.113 0.185 RESID 16 (S): CA 55.823 55.823 56.556 -0.733 RESID 16 (S): CB 63.057 63.057 62.939 0.118 RESID 16 (S): H 8.391 8.391 8.426 -0.035 RESID 17 (P): C 178.827 178.827 178.338 0.489 RESID 17 (P): CA 65.038 65.038 65.298 -0.260 RESID 17 (P): CB 31.142 31.142 31.828 -0.686 RESID 18 (R): N 116.467 116.467 116.862 -0.395 RESID 18 (R): C 179.351 179.351 178.811 0.540 RESID 18 (R): CA 58.853 58.853 58.869 -0.016 RESID 18 (R): CB 28.926 28.926 29.570 -0.644 RESID 18 (R): H 7.914 7.914 8.613 -0.699 RESID 19 (T): N 119.838 119.838 118.444 1.394 RESID 19 (T): C 175.796 175.796 176.690 -0.894 RESID 19 (T): CA 65.919 65.919 66.835 -0.917 RESID 19 (T): CB 67.762 67.762 68.609 -0.847 RESID 19 (T): H 7.620 7.620 7.778 -0.158 RESID 20 (L): N 121.383 121.383 122.512 -1.129 RESID 20 (L): C 178.591 178.591 179.338 -0.747 RESID 20 (L): CA 57.802 57.802 58.271 -0.469 RESID 20 (L): CB 40.426 40.426 41.715 -1.290 RESID 20 (L): H 7.963 7.963 8.629 -0.666 RESID 21 (N): N 116.284 116.284 117.596 -1.312 RESID 21 (N): C 177.526 177.526 177.503 0.023 RESID 21 (N): CA 55.679 55.679 56.134 -0.455 RESID 21 (N): CB 37.657 37.657 38.297 -0.640 RESID 21 (N): H 8.518 8.518 8.287 0.231 RESID 22 (A): N 122.464 122.464 123.451 -0.987 RESID 22 (A): CA 54.486 54.486 55.199 -0.713 RESID 22 (A): CB 17.409 17.409 18.126 -0.717 RESID 22 (A): H 7.686 7.686 7.953 -0.267 RESID 23 (W): C 175.906 175.906 178.130 -2.224 RESID 23 (W): CA 58.118 58.118 60.116 -1.998 RESID 24 (V): N 118.364 118.364 119.531 -1.167 RESID 24 (V): C 178.306 178.306 177.534 0.772 RESID 24 (V): CA 66.121 66.121 65.746 0.375 RESID 24 (V): CB 30.675 30.675 31.542 -0.867 RESID 24 (V): H 8.211 8.211 8.203 0.008 RESID 25 (K): N 118.058 118.058 120.804 -2.746 RESID 25 (K): C 178.704 178.704 178.572 0.132 RESID 25 (K): CA 58.386 58.386 59.624 -1.238 RESID 25 (K): CB 30.792 30.792 32.274 -1.482 RESID 25 (K): H 7.664 7.664 7.558 0.106 RESID 26 (V): C 177.469 177.469 178.030 -0.561 RESID 26 (V): CA 65.601 65.601 66.932 -1.331 RESID 27 (V): N 120.450 120.450 118.998 1.452 RESID 27 (V): C 179.017 179.017 177.469 1.548 RESID 27 (V): CA 65.332 65.332 66.409 -1.077 RESID 27 (V): H 7.267 7.267 7.321 -0.054 RESID 28 (E): N 120.013 120.013 118.854 1.159 RESID 28 (E): C 178.548 178.548 179.047 -0.499 RESID 28 (E): CA 58.829 58.829 59.355 -0.526 RESID 28 (E): CB 28.996 28.996 29.463 -0.467 RESID 28 (E): H 8.152 8.152 7.531 0.621 RESID 29 (E): N 116.341 116.341 118.409 -2.068 RESID 29 (E): C 178.425 178.425 178.699 -0.274 RESID 29 (E): CA 58.074 58.074 58.040 0.034 RESID 29 (E): CB 29.963 29.963 30.460 -0.497 RESID 29 (E): H 8.016 8.016 8.042 -0.026 RESID 30 (K): N 115.917 115.917 119.484 -3.567 RESID 30 (K): C 176.723 176.723 175.699 1.024 RESID 30 (K): CA 54.979 54.979 54.075 0.904 RESID 30 (K): CB 31.428 31.428 29.913 1.515 RESID 30 (K): H 8.305 8.305 8.271 0.034 RESID 31 (A): N 123.568 123.568 123.449 0.119 RESID 31 (A): C 174.002 174.002 176.746 -2.744 RESID 31 (A): CA 52.659 52.659 54.449 -1.790 RESID 31 (A): CB 16.561 16.561 18.513 -1.952 RESID 31 (A): H 7.776 7.776 7.289 0.487 RESID 32 (F): N 113.734 113.734 116.689 -2.955 RESID 32 (F): C 174.655 174.655 174.546 0.109 RESID 32 (F): CA 57.609 57.609 56.095 1.514 RESID 32 (F): CB 36.684 36.684 38.215 -1.531 RESID 32 (F): H 7.165 7.165 8.194 -1.029 RESID 33 (S): N 114.771 114.771 118.935 -4.164 RESID 33 (S): C 173.330 173.330 174.186 -0.856 RESID 33 (S): CA 56.575 56.575 58.107 -1.532 RESID 33 (S): CB 62.710 62.710 63.207 -0.497 RESID 33 (S): H 7.103 7.103 7.607 -0.504 RESID 34 (P): C 178.587 178.587 178.503 0.084 RESID 34 (P): CA 65.758 65.758 65.356 0.403 RESID 34 (P): CB 30.853 30.853 31.818 -0.965 RESID 35 (E): N 116.146 116.146 117.059 -0.913 RESID 35 (E): C 177.344 177.344 178.535 -1.191 RESID 35 (E): CA 58.325 58.325 58.971 -0.646 RESID 35 (E): CB 28.896 28.896 28.987 -0.091 RESID 35 (E): H 8.524 8.524 8.720 -0.196 RESID 36 (V): N 117.234 117.234 119.826 -2.592 RESID 36 (V): C 176.812 176.812 177.115 -0.303 RESID 36 (V): CA 64.662 64.662 65.856 -1.194 RESID 36 (V): CB 30.815 30.815 31.909 -1.094 RESID 36 (V): H 8.182 8.182 7.923 0.259 RESID 37 (I): N 119.576 119.576 120.635 -1.059 RESID 37 (I): C 175.364 175.364 174.898 0.466 RESID 37 (I): CA 67.294 67.294 67.178 0.116 RESID 37 (I): CB 34.073 34.073 35.544 -1.471 RESID 37 (I): H 7.438 7.438 7.585 -0.147 RESID 38 (P): C 180.208 180.208 178.861 1.347 RESID 38 (P): CA 64.949 64.949 66.032 -1.083 RESID 38 (P): CB 29.647 29.647 31.406 -1.759 RESID 39 (M): N 116.366 116.366 117.196 -0.830 RESID 39 (M): C 177.328 177.328 178.418 -1.090 RESID 39 (M): CA 57.774 57.774 57.695 0.079 RESID 39 (M): CB 31.107 31.107 31.820 -0.713 RESID 39 (M): H 7.018 7.018 7.610 -0.592 RESID 40 (F): N 120.980 120.980 121.067 -0.087 RESID 40 (F): C 178.739 178.739 177.452 1.287 RESID 40 (F): CA 61.458 61.458 61.523 -0.065 RESID 40 (F): CB 37.615 37.615 38.924 -1.309 RESID 40 (F): H 8.748 8.748 8.944 -0.196 RESID 41 (S): N 114.837 114.837 114.894 -0.057 RESID 41 (S): C 175.784 175.784 176.761 -0.977 RESID 41 (S): CA 61.979 61.979 61.238 0.741 RESID 41 (S): H 8.327 8.327 8.042 0.285 RESID 42 (A): N 122.409 122.409 124.590 -2.181 RESID 42 (A): C 180.423 180.423 180.220 0.203 RESID 42 (A): CA 54.191 54.191 54.760 -0.569 RESID 42 (A): CB 17.418 17.418 18.557 -1.139 RESID 42 (A): H 7.703 7.703 7.590 0.113 RESID 43 (L): C 176.663 176.663 178.381 -1.718 RESID 43 (L): CA 55.701 55.701 57.043 -1.342 RESID 44 (S): N 109.630 109.630 112.480 -2.850 RESID 44 (S): C 174.789 174.789 173.413 1.376 RESID 44 (S): CA 57.060 57.060 58.104 -1.044 RESID 44 (S): CB 62.801 62.801 62.843 -0.042 RESID 44 (S): H 7.083 7.083 7.509 -0.426 RESID 45 (E): N 125.573 125.573 122.212 3.361 RESID 45 (E): C 178.209 178.209 176.997 1.212 RESID 45 (E): CA 57.828 57.828 57.776 0.052 RESID 45 (E): CB 28.286 28.286 29.608 -1.322 RESID 45 (E): H 7.005 7.005 6.957 0.048 RESID 46 (G): N 115.883 115.883 111.647 4.236 RESID 46 (G): C 174.335 174.335 174.016 0.319 RESID 46 (G): CA 45.438 45.438 45.050 0.388 RESID 46 (G): H 9.218 9.218 8.368 0.850 RESID 47 (A): N 120.289 120.289 124.757 -4.468 RESID 47 (A): C 178.457 178.457 177.196 1.261 RESID 47 (A): CA 52.699 52.699 52.189 0.510 RESID 47 (A): CB 19.300 19.300 19.385 -0.085 RESID 47 (A): H 7.425 7.425 7.507 -0.082 RESID 48 (T): N 109.456 109.456 116.405 -6.949 RESID 48 (T): C 174.625 174.625 174.588 0.037 RESID 48 (T): CA 59.497 59.497 60.443 -0.946 RESID 48 (T): CB 68.913 68.913 68.408 0.505 RESID 48 (T): H 8.714 8.714 8.296 0.418 RESID 49 (P): C 176.943 176.943 178.421 -1.478 RESID 49 (P): CA 66.751 66.751 66.355 0.396 RESID 49 (P): CB 29.736 29.736 31.662 -1.926 RESID 50 (Q): N 116.430 116.430 117.571 -1.141 RESID 50 (Q): C 178.919 178.919 177.724 1.195 RESID 50 (Q): CA 59.693 59.693 58.988 0.705 RESID 50 (Q): CB 28.084 28.084 27.869 0.215 RESID 50 (Q): H 8.343 8.343 8.368 -0.025 RESID 51 (D): N 120.777 120.777 120.644 0.133 RESID 51 (D): C 178.224 178.224 179.056 -0.832 RESID 51 (D): CA 57.243 57.243 57.567 -0.324 RESID 51 (D): CB 40.659 40.659 40.637 0.022 RESID 51 (D): H 7.911 7.911 7.727 0.184 RESID 52 (L): N 120.348 120.348 119.946 0.402 RESID 52 (L): C 178.982 178.982 178.778 0.204 RESID 52 (L): CA 57.719 57.719 58.206 -0.487 RESID 52 (L): CB 39.370 39.370 41.907 -2.538 RESID 52 (L): H 8.047 8.047 8.363 -0.316 RESID 53 (N): N 118.184 118.184 117.294 0.890 RESID 53 (N): C 178.149 178.149 177.387 0.762 RESID 53 (N): CA 56.040 56.040 56.610 -0.570 RESID 53 (N): CB 36.716 36.716 38.858 -2.142 RESID 53 (N): H 8.598 8.598 8.400 0.198 RESID 54 (T): N 120.221 120.221 118.067 2.154 RESID 54 (T): C 177.093 177.093 176.899 0.194 RESID 54 (T): CA 66.747 66.747 66.744 0.003 RESID 54 (T): CB 67.605 67.605 68.602 -0.996 RESID 54 (T): H 8.376 8.376 8.076 0.300 RESID 55 (M): N 120.351 120.351 119.892 0.459 RESID 55 (M): C 179.471 179.471 178.907 0.564 RESID 55 (M): CA 59.922 59.922 57.688 2.234 RESID 55 (M): CB 32.091 32.091 31.775 0.316 RESID 55 (M): H 7.899 7.899 7.957 -0.058 RESID 56 (L): N 121.056 121.056 119.770 1.286 RESID 56 (L): C 178.977 178.977 179.534 -0.557 RESID 56 (L): CA 57.792 57.792 57.416 0.376 RESID 56 (L): CB 40.223 40.223 41.406 -1.183 RESID 56 (L): H 8.531 8.531 8.055 0.476 RESID 57 (N): N 116.462 116.462 118.345 -1.883 RESID 57 (N): C 177.102 177.102 177.968 -0.866 RESID 57 (N): CA 54.773 54.773 56.211 -1.438 RESID 57 (N): CB 37.592 37.592 38.570 -0.978 RESID 57 (N): H 8.376 8.376 8.623 -0.247 RESID 58 (T): N 111.759 111.759 116.145 -4.386 RESID 58 (T): C 174.958 174.958 175.564 -0.606 RESID 58 (T): CA 63.640 63.640 65.961 -2.321 RESID 58 (T): CB 69.069 69.069 69.334 -0.265 RESID 58 (T): H 7.485 7.485 7.770 -0.285 RESID 59 (V): N 120.111 120.111 114.989 5.122 RESID 59 (V): C 175.994 175.994 176.324 -0.330 RESID 59 (V): CA 62.564 62.564 60.276 2.288 RESID 59 (V): CB 30.523 30.523 31.662 -1.139 RESID 59 (V): H 7.304 7.304 7.536 -0.232 RESID 60 (G): N 113.268 113.268 110.656 2.612 RESID 60 (G): C 174.472 174.472 175.291 -0.819 RESID 60 (G): CA 44.892 44.892 47.236 -2.344 RESID 60 (G): H 8.192 8.192 7.536 0.656 RESID 61 (G): N 108.982 108.982 107.927 1.055 RESID 61 (G): C 173.931 173.931 175.323 -1.392 RESID 61 (G): CA 44.891 44.891 45.851 -0.960 RESID 61 (G): H 8.208 8.208 8.264 -0.056 RESID 62 (H): N 119.366 119.366 122.303 -2.937 RESID 62 (H): CA 55.375 55.375 55.868 -0.493 RESID 62 (H): CB 28.338 28.338 27.957 0.381 RESID 62 (H): H 8.250 8.250 7.658 0.592 RESID 63 (Q): N 120.109 120.109 124.218 -4.109 RESID 63 (Q): C 178.616 178.616 177.525 1.091 RESID 63 (Q): CA 60.120 60.120 59.677 0.443 RESID 63 (Q): CB 27.520 27.520 28.891 -1.371 RESID 63 (Q): H 8.314 8.314 7.916 0.398 RESID 64 (A): N 122.074 122.074 121.847 0.227 RESID 64 (A): C 180.645 180.645 178.837 1.808 RESID 64 (A): CA 54.781 54.781 54.837 -0.057 RESID 64 (A): CB 16.830 16.830 17.895 -1.065 RESID 64 (A): H 8.641 8.641 8.463 0.178 RESID 65 (A): N 122.037 122.037 120.353 1.684 RESID 65 (A): C 179.165 179.165 178.916 0.249 RESID 65 (A): CA 54.300 54.300 54.847 -0.547 RESID 65 (A): CB 17.403 17.403 18.381 -0.978 RESID 65 (A): H 7.947 7.947 7.985 -0.038 RESID 66 (M): N 115.905 115.905 118.811 -2.906 RESID 66 (M): C 179.427 179.427 178.276 1.151 RESID 66 (M): CA 56.210 56.210 58.111 -1.901 RESID 66 (M): CB 29.680 29.680 31.951 -2.272 RESID 66 (M): H 8.328 8.328 8.514 -0.186 RESID 67 (Q): N 120.620 120.620 119.602 1.018 RESID 67 (Q): C 178.381 178.381 178.458 -0.077 RESID 67 (Q): CA 58.494 58.494 58.842 -0.348 RESID 67 (Q): CB 26.902 26.902 28.224 -1.322 RESID 67 (Q): H 8.177 8.177 8.182 -0.005 RESID 68 (M): N 119.708 119.708 118.996 0.712 RESID 68 (M): C 179.669 179.669 178.863 0.806 RESID 68 (M): CA 58.422 58.422 58.064 0.358 RESID 68 (M): CB 31.717 31.717 32.075 -0.358 RESID 68 (M): H 7.565 7.565 7.730 -0.165 RESID 69 (L): N 123.233 123.233 121.110 2.123 RESID 69 (L): C 178.454 178.454 178.296 0.158 RESID 69 (L): CA 58.509 58.509 58.635 -0.126 RESID 69 (L): CB 40.712 40.712 41.593 -0.881 RESID 69 (L): H 8.292 8.292 8.455 -0.163 RESID 70 (K): N 119.545 119.545 120.159 -0.614 RESID 70 (K): C 178.891 178.891 178.552 0.339 RESID 70 (K): CA 59.369 59.369 60.365 -0.996 RESID 70 (K): CB 30.800 30.800 32.194 -1.393 RESID 70 (K): H 8.309 8.309 8.321 -0.012 RESID 71 (E): N 119.052 119.052 118.320 0.732 RESID 71 (E): C 179.463 179.463 179.084 0.379 RESID 71 (E): CA 59.085 59.085 59.460 -0.375 RESID 71 (E): CB 28.395 28.395 29.407 -1.012 RESID 71 (E): H 8.167 8.167 7.874 0.293 RESID 72 (T): N 117.959 117.959 117.513 0.446 RESID 72 (T): C 175.916 175.916 176.631 -0.715 RESID 72 (T): CA 66.929 66.929 67.043 -0.114 RESID 72 (T): CB 68.245 68.245 68.780 -0.535 RESID 72 (T): H 7.798 7.798 7.745 0.053 RESID 73 (I): N 122.304 122.304 121.861 0.443 RESID 73 (I): C 176.862 176.862 177.557 -0.695 RESID 73 (I): CA 65.578 65.578 65.587 -0.009 RESID 73 (I): CB 37.005 37.005 37.926 -0.921 RESID 73 (I): H 8.264 8.264 8.514 -0.250 RESID 74 (N): N 116.969 116.969 117.670 -0.701 RESID 74 (N): C 178.642 178.642 177.314 1.328 RESID 74 (N): CA 55.608 55.608 56.506 -0.898 RESID 74 (N): CB 36.993 36.993 38.360 -1.367 RESID 74 (N): H 8.168 8.168 8.515 -0.347 RESID 75 (E): N 122.119 122.119 120.250 1.869 RESID 75 (E): C 179.549 179.549 178.725 0.824 RESID 75 (E): CA 58.922 58.922 59.573 -0.651 RESID 75 (E): CB 28.408 28.408 29.574 -1.166 RESID 75 (E): H 7.917 7.917 7.890 0.027 RESID 76 (E): N 120.864 120.864 119.008 1.856 RESID 76 (E): C 179.419 179.419 178.559 0.860 RESID 76 (E): CA 57.666 57.666 58.274 -0.608 RESID 76 (E): CB 26.090 26.090 28.297 -2.207 RESID 76 (E): H 8.093 8.093 8.084 0.009 RESID 77 (A): N 124.313 124.313 121.303 3.010 RESID 77 (A): C 178.886 178.886 179.587 -0.701 RESID 77 (A): CA 54.409 54.409 54.862 -0.453 RESID 77 (A): CB 16.646 16.646 17.978 -1.332 RESID 77 (A): H 8.252 8.252 7.929 0.323 RESID 78 (A): N 119.677 119.677 120.486 -0.809 RESID 78 (A): C 181.363 181.363 179.253 2.110 RESID 78 (A): CA 54.216 54.216 55.044 -0.828 RESID 78 (A): CB 16.780 16.780 18.209 -1.429 RESID 78 (A): H 7.448 7.448 7.695 -0.247 RESID 79 (E): N 121.439 121.439 119.710 1.729 RESID 79 (E): C 178.435 178.435 178.368 0.067 RESID 79 (E): CA 58.108 58.108 58.852 -0.744 RESID 79 (E): CB 28.086 28.086 29.766 -1.680 RESID 79 (E): H 7.703 7.703 7.592 0.111 RESID 80 (W): N 121.542 121.542 122.170 -0.628 RESID 80 (W): C 179.638 179.638 178.238 1.400 RESID 80 (W): CA 61.332 61.332 60.926 0.406 RESID 80 (W): CB 28.839 28.839 29.848 -1.009 RESID 80 (W): H 8.403 8.403 8.789 -0.386 RESID 81 (D): N 120.032 120.032 118.770 1.262 RESID 81 (D): C 178.560 178.560 178.200 0.360 RESID 81 (D): CA 57.136 57.136 56.876 0.260 RESID 81 (D): CB 38.998 38.998 40.569 -1.571 RESID 81 (D): H 8.160 8.160 8.206 -0.046 RESID 82 (R): N 121.010 121.010 119.371 1.639 RESID 82 (R): C 178.218 178.218 178.335 -0.117 RESID 82 (R): CA 58.773 58.773 57.862 0.911 RESID 82 (R): CB 29.634 29.634 29.833 -0.199 RESID 82 (R): H 7.773 7.773 7.390 0.383 RESID 83 (L): N 117.073 117.073 117.985 -0.912 RESID 83 (L): C 176.303 176.303 177.431 -1.128 RESID 83 (L): CA 54.728 54.728 56.017 -1.289 RESID 83 (L): CB 41.595 41.595 42.511 -0.916 RESID 83 (L): H 7.524 7.524 7.803 -0.279 RESID 84 (H): N 117.332 117.332 115.620 1.712 RESID 84 (H): CA 52.667 52.667 52.729 -0.062 RESID 84 (H): CB 26.492 26.492 29.324 -2.832 RESID 84 (H): H 7.605 7.605 7.829 -0.224 RESID 85 (P): C 177.121 177.121 176.757 0.364 RESID 85 (P): CA 62.693 62.693 62.718 -0.025 RESID 85 (P): CB 30.970 30.970 32.394 -1.424 RESID 86 (V): N 121.026 121.026 122.600 -1.574 RESID 86 (V): C 176.285 176.285 175.641 0.644 RESID 86 (V): CA 61.702 61.702 62.773 -1.071 RESID 86 (V): CB 31.980 31.980 32.474 -0.494 RESID 86 (V): H 8.128 8.128 8.358 -0.230 RESID 87 (H): N 125.331 125.331 127.647 -2.316 RESID 87 (H): CA 55.413 55.413 55.260 0.153 RESID 87 (H): CB 29.192 29.192 31.156 -1.964 RESID 87 (H): H 8.764 8.764 8.773 -0.009 RESID 88 (A): N 127.669 127.669 129.372 -1.703 RESID 88 (A): C 177.486 177.486 178.059 -0.573 RESID 88 (A): CA 51.838 51.838 52.383 -0.545 RESID 88 (A): CB 18.382 18.382 19.399 -1.017 RESID 88 (A): H 8.390 8.390 8.796 -0.406 RESID 89 (G): N 109.329 109.329 108.843 0.486 RESID 89 (G): C 171.236 171.236 172.715 -1.479 RESID 89 (G): CA 43.948 43.948 44.269 -0.321 RESID 89 (G): H 7.941 7.941 8.191 -0.250 RESID 90 (P): C 176.958 176.958 176.058 0.900 RESID 90 (P): CA 62.511 62.511 62.739 -0.228 RESID 90 (P): CB 31.228 31.228 32.405 -1.177 RESID 91 (I): N 122.182 122.182 116.433 5.749 RESID 91 (I): C 175.783 175.783 175.748 0.035 RESID 91 (I): CA 59.715 59.715 59.871 -0.156 RESID 91 (I): CB 37.690 37.690 38.991 -1.301 RESID 91 (I): H 8.241 8.241 7.967 0.274 RESID 92 (A): N 130.752 130.752 129.516 1.236 RESID 92 (A): C 175.049 175.049 177.359 -2.310 RESID 92 (A): CA 50.053 50.053 50.566 -0.513 RESID 92 (A): CB 17.025 17.025 18.292 -1.267 RESID 92 (A): H 8.263 8.263 8.269 -0.006 RESID 93 (P): C 178.175 178.175 177.216 0.959 RESID 93 (P): CA 63.531 63.531 64.540 -1.010 RESID 93 (P): CB 30.598 30.598 31.827 -1.229 RESID 94 (G): N 112.274 112.274 104.335 7.939 RESID 94 (G): C 174.269 174.269 173.696 0.573 RESID 94 (G): CA 44.950 44.950 44.879 0.071 RESID 94 (G): H 8.613 8.613 8.210 0.403 RESID 95 (Q): N 120.049 120.049 118.633 1.416 RESID 95 (Q): C 175.195 175.195 174.818 0.377 RESID 95 (Q): CA 54.181 54.181 54.705 -0.524 RESID 95 (Q): CB 28.964 28.964 31.143 -2.179 RESID 95 (Q): H 7.788 7.788 7.878 -0.090 RESID 96 (M): N 121.542 121.542 120.782 0.760 RESID 96 (M): C 176.075 176.075 175.332 0.743 RESID 96 (M): CA 54.302 54.302 53.339 0.963 RESID 96 (M): CB 33.487 33.487 34.903 -1.415 RESID 96 (M): H 8.414 8.414 8.318 0.096 RESID 97 (R): N 123.895 123.895 126.418 -2.523 RESID 97 (R): C 174.886 174.886 175.709 -0.823 RESID 97 (R): CA 54.851 54.851 56.572 -1.721 RESID 97 (R): CB 29.102 29.102 31.570 -2.468 RESID 97 (R): H 8.668 8.668 8.548 0.120 RESID 98 (E): N 123.454 123.454 125.077 -1.623 RESID 98 (E): C 174.698 174.698 174.821 -0.123 RESID 98 (E): CA 53.934 53.934 53.921 0.013 RESID 98 (E): CB 28.870 28.870 29.461 -0.591 RESID 98 (E): H 8.640 8.640 8.776 -0.136 RESID 99 (P): C 177.310 177.310 176.650 0.660 RESID 99 (P): CA 62.255 62.255 62.145 0.110 RESID 100 (R): N 122.249 122.249 120.411 1.838 RESID 100 (R): C 178.541 178.541 178.531 0.010 RESID 100 (R): CA 52.791 52.791 53.886 -1.095 RESID 100 (R): CB 29.651 29.651 31.242 -1.591 RESID 100 (R): H 9.705 9.705 8.482 1.222 RESID 101 (G): N 117.171 117.171 109.017 8.154 RESID 101 (G): C 176.082 176.082 176.037 0.045 RESID 101 (G): CA 47.978 47.978 47.412 0.566 RESID 101 (G): H 11.576 11.576 9.126 2.450 RESID 102 (S): N 115.107 115.107 115.530 -0.423 RESID 102 (S): C 176.928 176.928 175.816 1.112 RESID 102 (S): CA 60.505 60.505 61.003 -0.498 RESID 102 (S): CB 61.273 61.273 62.318 -1.045 RESID 102 (S): H 9.200 9.200 8.422 0.778 RESID 103 (D): N 123.327 123.327 123.825 -0.498 RESID 103 (D): C 179.792 179.792 178.078 1.714 RESID 103 (D): CA 56.436 56.436 57.036 -0.600 RESID 103 (D): CB 40.660 40.660 40.417 0.243 RESID 103 (D): H 7.313 7.313 7.377 -0.064 RESID 104 (I): N 126.089 126.089 119.061 7.028 RESID 104 (I): C 172.708 172.708 176.566 -3.858 RESID 104 (I): CA 65.268 65.268 64.063 1.205 RESID 104 (I): CB 35.733 35.733 37.512 -1.779 RESID 104 (I): H 7.376 7.376 7.513 -0.137 RESID 105 (A): N 112.574 112.574 118.393 -5.819 RESID 105 (A): C 177.245 177.245 177.089 0.156 RESID 105 (A): CA 50.158 50.158 51.667 -1.509 RESID 105 (A): CB 17.583 17.583 19.267 -1.684 RESID 105 (A): H 6.905 6.905 7.628 -0.723 RESID 106 (G): N 102.545 102.545 105.729 -3.184 RESID 106 (G): C 173.806 173.806 175.484 -1.678 RESID 106 (G): CA 44.935 44.935 46.116 -1.181 RESID 106 (G): H 6.901 6.901 7.421 -0.520 RESID 107 (T): N 113.545 113.545 115.427 -1.882 RESID 107 (T): C 176.994 176.994 175.840 1.154 RESID 107 (T): CA 63.491 63.491 65.211 -1.720 RESID 107 (T): CB 68.163 68.163 68.893 -0.730 RESID 107 (T): H 8.167 8.167 7.852 0.315 RESID 108 (T): N 106.587 106.587 112.188 -5.601 RESID 108 (T): C 173.286 173.286 174.182 -0.896 RESID 108 (T): CA 60.644 60.644 61.553 -0.909 RESID 108 (T): CB 68.841 68.841 69.913 -1.072 RESID 108 (T): H 7.078 7.078 7.662 -0.584 RESID 109 (S): N 112.545 112.545 117.026 -4.481 RESID 109 (S): C 174.072 174.072 173.638 0.434 RESID 109 (S): CA 53.759 53.759 57.018 -3.259 RESID 109 (S): CB 65.925 65.925 65.618 0.307 RESID 109 (S): H 7.063 7.063 7.755 -0.692 RESID 110 (T): N 113.000 113.000 115.147 -2.147 RESID 110 (T): C 175.876 175.876 175.544 0.332 RESID 110 (T): CA 59.109 59.109 60.306 -1.198 RESID 110 (T): CB 70.769 70.769 70.016 0.753 RESID 110 (T): H 8.787 8.787 8.323 0.464 RESID 111 (L): N 122.955 122.955 123.509 -0.554 RESID 111 (L): C 178.190 178.190 178.377 -0.187 RESID 111 (L): CA 57.509 57.509 58.698 -1.189 RESID 111 (L): CB 39.984 39.984 41.340 -1.356 RESID 111 (L): H 8.744 8.744 8.550 0.194 RESID 112 (Q): N 116.038 116.038 117.083 -1.045 RESID 112 (Q): C 179.694 179.694 178.515 1.179 RESID 112 (Q): CA 59.104 59.104 59.590 -0.486 RESID 112 (Q): CB 26.831 26.831 27.823 -0.992 RESID 112 (Q): H 8.087 8.087 8.830 -0.743 RESID 113 (E): N 121.141 121.141 119.929 1.212 RESID 113 (E): C 177.739 177.739 179.055 -1.316 RESID 113 (E): CA 58.363 58.363 59.092 -0.729 RESID 113 (E): CB 28.268 28.268 29.142 -0.874 RESID 113 (E): H 7.597 7.597 7.661 -0.064 RESID 114 (Q): N 118.191 118.191 119.383 -1.192 RESID 114 (Q): C 178.242 178.242 178.685 -0.443 RESID 114 (Q): CA 59.584 59.584 59.480 0.103 RESID 114 (Q): CB 26.944 26.944 28.995 -2.051 RESID 114 (Q): H 7.939 7.939 8.190 -0.251 RESID 115 (I): N 118.450 118.450 120.059 -1.609 RESID 115 (I): C 179.560 179.560 178.163 1.397 RESID 115 (I): CA 65.128 65.128 64.991 0.137 RESID 115 (I): CB 37.374 37.374 37.741 -0.367 RESID 115 (I): H 8.568 8.568 8.675 -0.107 RESID 116 (G): N 111.333 111.333 108.240 3.093 RESID 116 (G): C 176.068 176.068 175.585 0.483 RESID 116 (G): CA 46.753 46.753 46.818 -0.065 RESID 116 (G): H 8.096 8.096 8.120 -0.024 RESID 117 (W): N 121.898 121.898 121.065 0.833 RESID 117 (W): C 178.922 178.922 178.202 0.720 RESID 117 (W): CA 61.621 61.621 58.743 2.878 RESID 117 (W): CB 26.857 26.857 29.489 -2.632 RESID 117 (W): H 8.209 8.209 7.821 0.388 RESID 118 (M): N 116.542 116.542 118.092 -1.550 RESID 118 (M): C 177.388 177.388 177.302 0.086 RESID 118 (M): CA 59.236 59.236 57.868 1.368 RESID 118 (M): CB 33.926 33.926 32.506 1.420 RESID 118 (M): H 8.444 8.444 8.369 0.075 RESID 119 (T): N 105.059 105.059 108.628 -3.569 RESID 119 (T): C 173.698 173.698 174.572 -0.874 RESID 119 (T): CA 60.733 60.733 61.531 -0.797 RESID 119 (T): CB 69.513 69.513 69.133 0.380 RESID 119 (T): H 7.846 7.846 7.813 0.033 RESID 120 (H): N 123.771 123.771 122.817 0.954 RESID 120 (H): CA 56.833 56.833 56.584 0.249 RESID 120 (H): CB 28.064 28.064 31.208 -3.144 RESID 120 (H): H 7.164 7.164 7.818 -0.654 RESID 121 (N): N 119.903 119.903 120.119 -0.216 RESID 121 (N): C 172.676 172.676 173.558 -0.882 RESID 121 (N): CA 48.856 48.856 50.452 -1.596 RESID 121 (N): CB 39.097 39.097 38.800 0.297 RESID 121 (N): H 7.343 7.343 7.504 -0.161 RESID 123 (P): C 177.534 177.534 176.064 1.470 RESID 123 (P): CA 63.741 63.741 63.251 0.490 RESID 123 (P): CB 31.775 31.775 32.279 -0.504 RESID 124 (I): N 122.849 122.849 122.069 0.780 RESID 124 (I): C 176.283 176.283 174.784 1.499 RESID 124 (I): CA 58.730 58.730 57.225 1.505 RESID 124 (I): CB 37.233 37.233 38.051 -0.818 RESID 124 (I): H 8.169 8.169 8.624 -0.455 RESID 125 (P): C 176.868 176.868 178.017 -1.149 RESID 125 (P): CA 62.385 62.385 62.219 0.166 RESID 125 (P): CB 27.782 27.782 29.517 -1.735 RESID 126 (V): N 116.294 116.294 116.925 -0.631 RESID 126 (V): C 176.590 176.590 177.049 -0.459 RESID 126 (V): CA 65.363 65.363 65.714 -0.351 RESID 126 (V): CB 29.835 29.835 30.906 -1.071 RESID 126 (V): H 8.970 8.970 8.044 0.926 RESID 127 (G): N 106.447 106.447 108.412 -1.965 RESID 127 (G): C 174.703 174.703 175.584 -0.881 RESID 127 (G): CA 46.749 46.749 47.234 -0.485 RESID 127 (G): H 7.652 7.652 8.638 -0.986 RESID 128 (E): N 121.623 121.623 122.127 -0.504 RESID 128 (E): C 179.564 179.564 178.939 0.625 RESID 128 (E): CA 57.803 57.803 59.123 -1.321 RESID 128 (E): CB 28.431 28.431 29.447 -1.016 RESID 128 (E): H 7.487 7.487 7.519 -0.032 RESID 129 (I): N 121.512 121.512 120.300 1.212 RESID 129 (I): C 176.160 176.160 177.246 -1.086 RESID 129 (I): CA 64.812 64.812 64.968 -0.156 RESID 129 (I): CB 37.048 37.048 37.467 -0.418 RESID 129 (I): H 7.989 7.989 8.003 -0.014 RESID 130 (Y): N 117.173 117.173 119.418 -2.245 RESID 130 (Y): C 178.253 178.253 177.084 1.169 RESID 130 (Y): CA 55.781 55.781 59.922 -4.141 RESID 130 (Y): CB 35.821 35.821 37.827 -2.006 RESID 130 (Y): H 7.165 7.165 7.632 -0.467 RESID 131 (K): N 116.783 116.783 119.240 -2.457 RESID 131 (K): C 177.704 177.704 178.887 -1.183 RESID 131 (K): CA 59.987 59.987 59.737 0.250 RESID 131 (K): CB 31.065 31.065 32.146 -1.081 RESID 131 (K): H 7.893 7.893 7.790 0.103 RESID 132 (R): N 118.109 118.109 118.723 -0.614 RESID 132 (R): C 179.163 179.163 178.968 0.195 RESID 132 (R): CA 59.443 59.443 59.260 0.183 RESID 132 (R): CB 28.311 28.311 29.597 -1.286 RESID 132 (R): H 7.444 7.444 7.840 -0.396 RESID 133 (W): N 122.208 122.208 119.744 2.464 RESID 133 (W): C 178.412 178.412 178.765 -0.353 RESID 133 (W): CA 57.982 57.982 58.854 -0.872 RESID 133 (W): CB 28.473 28.473 28.390 0.083 RESID 133 (W): H 7.848 7.848 7.632 0.216 RESID 134 (I): N 119.377 119.377 119.636 -0.259 RESID 134 (I): C 178.229 178.229 178.435 -0.206 RESID 134 (I): CA 64.967 64.967 63.553 1.414 RESID 134 (I): CB 36.899 36.899 36.593 0.306 RESID 134 (I): H 8.366 8.366 7.963 0.403 RESID 135 (I): N 121.583 121.583 120.058 1.525 RESID 135 (I): C 178.458 178.458 178.183 0.275 RESID 135 (I): CA 65.759 65.759 65.725 0.034 RESID 135 (I): CB 36.560 36.560 37.597 -1.037 RESID 135 (I): H 8.721 8.721 8.138 0.583 RESID 136 (L): N 122.910 122.910 119.851 3.059 RESID 136 (L): C 180.667 180.667 179.294 1.373 RESID 136 (L): CA 58.390 58.390 58.055 0.335 RESID 136 (L): CB 40.278 40.278 41.270 -0.992 RESID 136 (L): H 8.195 8.195 8.262 -0.067 RESID 137 (G): N 108.295 108.295 107.114 1.181 RESID 137 (G): C 175.559 175.559 176.080 -0.521 RESID 137 (G): CA 47.061 47.061 47.060 0.001 RESID 137 (G): H 8.105 8.105 7.969 0.136 RESID 138 (L): N 123.082 123.082 122.595 0.487 RESID 138 (L): C 178.850 178.850 178.685 0.165 RESID 138 (L): CA 57.568 57.568 57.784 -0.216 RESID 138 (L): CB 40.986 40.986 41.558 -0.572 RESID 138 (L): H 9.333 9.333 8.346 0.987 RESID 139 (N): N 117.938 117.938 117.677 0.261 RESID 139 (N): C 177.742 177.742 177.539 0.203 RESID 139 (N): CA 56.583 56.583 56.336 0.247 RESID 139 (N): CB 38.574 38.574 38.159 0.415 RESID 139 (N): H 8.607 8.607 8.358 0.249 RESID 140 (K): N 119.634 119.634 119.980 -0.346 RESID 140 (K): C 178.941 178.941 179.202 -0.261 RESID 140 (K): CA 59.532 59.532 59.479 0.053 RESID 140 (K): CB 31.590 31.590 32.418 -0.828 RESID 140 (K): H 7.489 7.489 7.581 -0.092 RESID 141 (I): N 120.495 120.495 120.007 0.488 RESID 141 (I): C 178.242 178.242 177.794 0.448 RESID 141 (I): CA 64.715 64.715 65.324 -0.609 RESID 141 (I): CB 37.361 37.361 37.991 -0.630 RESID 141 (I): H 7.820 7.820 7.920 -0.100 RESID 142 (V): N 118.963 118.963 118.627 0.336 RESID 142 (V): C 178.837 178.837 177.647 1.190 RESID 142 (V): CA 65.102 65.102 65.560 -0.458 RESID 142 (V): CB 30.802 30.802 31.218 -0.416 RESID 142 (V): H 8.420 8.420 8.230 0.190 RESID 143 (R): N 118.110 118.110 119.354 -1.244 RESID 143 (R): C 177.905 177.905 179.202 -1.297 RESID 143 (R): CA 58.020 58.020 59.015 -0.995 RESID 143 (R): CB 29.103 29.103 29.951 -0.848 RESID 143 (R): H 7.513 7.513 8.082 -0.569 RESID 144 (M): N 118.063 118.063 117.565 0.498 RESID 144 (M): CA 57.002 57.002 56.945 0.057 RESID 144 (M): CB 31.937 31.937 32.682 -0.745 RESID 144 (M): H 7.708 7.708 7.607 0.101 RESID 150 (I): C 175.950 175.950 177.554 -1.604 RESID 150 (I): CA 54.937 54.937 63.973 -9.036 RESID 151 (L): N 121.739 121.739 120.532 1.207 RESID 151 (L): C 179.081 179.081 177.724 1.357 RESID 151 (L): CA 57.887 57.887 57.459 0.428 RESID 151 (L): CB 40.276 40.276 42.132 -1.856 RESID 151 (L): H 8.088 8.088 8.040 0.048 RESID 152 (D): N 116.919 116.919 117.167 -0.248 RESID 152 (D): CA 54.733 54.733 53.557 1.176 RESID 152 (D): CB 37.577 37.577 41.513 -3.936 RESID 152 (D): H 8.280 8.280 7.848 0.432 RESID 154 (R): C 175.767 175.767 175.303 0.464 RESID 154 (R): CA 53.765 53.765 54.159 -0.394 RESID 154 (R): CB 31.828 31.828 32.266 -0.438 RESID 155 (Q): N 127.597 127.597 124.192 3.405 RESID 155 (Q): C 177.138 177.138 175.589 1.549 RESID 155 (Q): CA 55.402 55.402 55.813 -0.411 RESID 155 (Q): CB 26.369 26.369 29.405 -3.036 RESID 155 (Q): H 7.702 7.702 7.787 -0.085 RESID 156 (G): N 116.971 116.971 112.680 4.291 RESID 156 (G): C 173.487 173.487 175.017 -1.530 RESID 156 (G): CA 44.620 44.620 43.032 1.588 RESID 156 (G): H 9.766 9.766 8.499 1.267 RESID 157 (P): C 177.024 177.024 176.717 0.307 RESID 157 (P): CA 65.236 65.236 64.675 0.561 RESID 158 (K): N 115.398 115.398 114.101 1.297 RESID 158 (K): C 175.647 175.647 175.795 -0.148 RESID 158 (K): CA 53.552 53.552 54.503 -0.951 RESID 158 (K): CB 31.288 31.288 32.604 -1.316 RESID 158 (K): H 8.449 8.449 8.068 0.381 RESID 159 (E): N 126.015 126.015 122.224 3.791 RESID 159 (E): C 174.613 174.613 174.697 -0.084 RESID 159 (E): CA 53.094 53.094 53.352 -0.258 RESID 159 (E): CB 30.960 30.960 29.281 1.679 RESID 159 (E): H 6.965 6.965 7.556 -0.591 RESID 160 (P): C 177.549 177.549 177.276 0.273 RESID 160 (P): CA 62.981 62.981 63.197 -0.216 RESID 160 (P): CB 31.569 31.569 32.196 -0.627 RESID 161 (F): N 128.330 128.330 125.661 2.669 RESID 161 (F): C 176.802 176.802 177.135 -0.333 RESID 161 (F): CA 62.509 62.509 62.328 0.180 RESID 161 (F): CB 38.425 38.425 39.777 -1.352 RESID 161 (F): H 9.365 9.365 9.146 0.219 RESID 162 (R): N 115.935 115.935 118.703 -2.768 RESID 162 (R): C 177.306 177.306 177.388 -0.082 RESID 162 (R): CA 59.309 59.309 59.452 -0.143 RESID 162 (R): CB 28.973 28.973 29.618 -0.645 RESID 162 (R): H 8.955 8.955 8.397 0.558 RESID 163 (D): N 119.341 119.341 118.936 0.405 RESID 163 (D): C 178.200 178.200 177.825 0.375 RESID 163 (D): CA 56.673 56.673 56.699 -0.026 RESID 163 (D): CB 39.404 39.404 40.818 -1.414 RESID 163 (D): H 6.915 6.915 7.735 -0.820 RESID 164 (Y): N 124.517 124.517 121.497 3.020 RESID 164 (Y): C 176.010 176.010 177.121 -1.111 RESID 164 (Y): CA 59.022 59.022 61.130 -2.108 RESID 164 (Y): CB 37.334 37.334 38.137 -0.803 RESID 164 (Y): H 7.449 7.449 7.584 -0.135 RESID 165 (V): N 120.308 120.308 119.007 1.301 RESID 165 (V): C 177.809 177.809 177.864 -0.055 RESID 165 (V): CA 66.119 66.119 66.792 -0.673 RESID 165 (V): CB 30.516 30.516 31.043 -0.527 RESID 165 (V): H 8.233 8.233 8.000 0.233 RESID 166 (D): N 118.556 118.556 119.560 -1.004 RESID 166 (D): C 178.967 178.967 179.021 -0.054 RESID 166 (D): CA 57.397 57.397 57.473 -0.076 RESID 166 (D): CB 40.402 40.402 40.126 0.276 RESID 166 (D): H 7.477 7.477 7.794 -0.317 RESID 167 (R): N 119.305 119.305 119.845 -0.540 RESID 167 (R): C 179.130 179.130 178.699 0.431 RESID 167 (R): CA 59.632 59.632 59.307 0.325 RESID 167 (R): CB 29.301 29.301 30.258 -0.957 RESID 167 (R): H 7.763 7.763 7.905 -0.142 RESID 168 (F): N 124.615 124.615 121.784 2.831 RESID 168 (F): CA 61.879 61.879 61.572 0.307 RESID 168 (F): H 8.964 8.964 8.615 0.349 RESID 193 (N): C 175.073 175.073 173.938 1.135 RESID 193 (N): CA 52.412 52.412 52.789 -0.377 RESID 193 (N): CB 37.527 37.527 40.148 -2.621 RESID 194 (A): N 124.930 124.930 122.866 2.064 RESID 194 (A): C 175.707 175.707 176.904 -1.197 RESID 194 (A): CA 51.299 51.299 52.074 -0.775 RESID 194 (A): CB 17.885 17.885 19.544 -1.659 RESID 194 (A): H 7.170 7.170 7.471 -0.301 RESID 195 (N): N 119.594 119.594 119.665 -0.071 RESID 195 (N): C 172.979 172.979 175.280 -2.301 RESID 195 (N): CA 50.967 50.967 51.931 -0.964 RESID 195 (N): CB 34.808 34.808 37.230 -2.422 RESID 195 (N): H 8.983 8.983 8.544 0.439 RESID 196 (P): C 178.957 178.957 178.148 0.809 RESID 196 (P): CA 66.313 66.313 66.243 0.070 RESID 196 (P): CB 31.188 31.188 31.771 -0.584 RESID 197 (D): N 115.874 115.874 117.309 -1.435 RESID 197 (D): C 179.114 179.114 178.539 0.575 RESID 197 (D): CA 56.882 56.882 56.577 0.305 RESID 197 (D): CB 40.320 40.320 40.396 -0.076 RESID 197 (D): H 7.625 7.625 8.624 -1.000 RESID 198 (C): N 116.924 116.924 119.790 -2.866 RESID 198 (C): C 176.465 176.465 176.119 0.346 RESID 198 (C): CA 63.169 63.169 61.581 1.588 RESID 198 (C): CB 27.167 27.167 28.159 -0.992 RESID 198 (C): H 8.464 8.464 9.171 -0.707 RESID 199 (K): N 122.133 122.133 120.870 1.263 RESID 199 (K): C 178.115 178.115 178.516 -0.401 RESID 199 (K): CA 60.964 60.964 60.026 0.938 RESID 199 (K): CB 31.361 31.361 32.246 -0.885 RESID 199 (K): H 9.412 9.412 8.487 0.925 RESID 200 (T): N 113.262 113.262 114.964 -1.702 RESID 200 (T): C 176.415 176.415 176.579 -0.164 RESID 200 (T): CA 66.219 66.219 66.352 -0.133 RESID 200 (T): CB 68.297 68.297 68.556 -0.259 RESID 200 (T): H 7.494 7.494 7.570 -0.076 RESID 201 (I): N 122.732 122.732 120.791 1.941 RESID 201 (I): C 178.415 178.415 178.254 0.161 RESID 201 (I): CA 63.967 63.967 64.158 -0.191 RESID 201 (I): CB 37.242 37.242 37.841 -0.599 RESID 201 (I): H 6.728 6.728 7.095 -0.367 RESID 202 (L): N 119.251 119.251 120.371 -1.120 RESID 202 (L): C 180.658 180.658 178.941 1.717 RESID 202 (L): CA 57.064 57.064 57.705 -0.641 RESID 202 (L): CB 40.987 40.987 41.424 -0.437 RESID 202 (L): H 8.385 8.385 8.465 -0.080 RESID 203 (K): N 119.240 119.240 118.579 0.661 RESID 203 (K): C 178.347 178.347 177.093 1.254 RESID 203 (K): CA 58.297 58.297 57.951 0.346 RESID 203 (K): CB 30.704 30.704 32.541 -1.837 RESID 203 (K): H 8.395 8.395 8.465 -0.070 RESID 204 (A): N 120.584 120.584 121.083 -0.499 RESID 204 (A): C 178.811 178.811 177.589 1.222 RESID 204 (A): CA 52.939 52.939 51.774 1.165 RESID 204 (A): CB 17.462 17.462 19.314 -1.853 RESID 204 (A): H 7.115 7.115 7.422 -0.307 RESID 205 (L): N 118.684 118.684 120.267 -1.583 RESID 205 (L): C 178.468 178.468 177.483 0.985 RESID 205 (L): CA 55.890 55.890 54.114 1.776 RESID 205 (L): CB 41.404 41.404 42.801 -1.397 RESID 205 (L): H 7.352 7.352 7.187 0.165 RESID 206 (G): N 104.984 104.984 107.552 -2.568 RESID 206 (G): C 171.732 171.732 174.627 -2.895 RESID 206 (G): CA 43.912 43.912 44.379 -0.467 RESID 206 (G): H 7.381 7.381 8.372 -0.991 RESID 207 (P): C 178.227 178.227 177.656 0.571 RESID 207 (P): CA 63.017 63.017 63.808 -0.791 RESID 207 (P): CB 30.945 30.945 32.033 -1.088 RESID 208 (G): N 110.320 110.320 106.509 3.811 RESID 208 (G): C 174.622 174.622 173.514 1.108 RESID 208 (G): CA 44.911 44.911 44.418 0.493 RESID 208 (G): H 8.686 8.686 8.290 0.396 RESID 209 (A): N 123.707 123.707 125.381 -1.674 RESID 209 (A): C 177.737 177.737 177.358 0.379 RESID 209 (A): CA 52.003 52.003 52.028 -0.025 RESID 209 (A): CB 18.744 18.744 19.471 -0.727 RESID 209 (A): H 7.150 7.150 7.855 -0.705 RESID 210 (T): N 113.619 113.619 114.303 -0.684 RESID 210 (T): C 175.876 175.876 175.915 -0.039 RESID 210 (T): CA 60.024 60.024 61.621 -1.597 RESID 210 (T): CB 70.901 70.901 70.140 0.761 RESID 210 (T): H 8.527 8.527 8.116 0.411 RESID 211 (L): N 122.955 122.955 124.089 -1.134 RESID 211 (L): C 179.156 179.156 179.121 0.035 RESID 211 (L): CA 57.708 57.708 58.758 -1.050 RESID 211 (L): CB 40.105 40.105 41.612 -1.507 RESID 211 (L): H 8.744 8.744 8.611 0.133 RESID 212 (E): N 117.895 117.895 119.265 -1.370 RESID 212 (E): C 179.562 179.562 178.814 0.748 RESID 212 (E): CA 59.890 59.890 59.736 0.154 RESID 212 (E): CB 28.175 28.175 29.257 -1.082 RESID 212 (E): H 8.475 8.475 8.811 -0.336 RESID 213 (E): N 120.952 120.952 119.297 1.655 RESID 213 (E): C 180.145 180.145 179.133 1.012 RESID 213 (E): CA 58.972 58.972 59.280 -0.308 RESID 213 (E): CB 28.702 28.702 29.607 -0.905 RESID 213 (E): H 7.697 7.697 7.583 0.114 RESID 214 (M): N 120.336 120.336 119.073 1.263 RESID 214 (M): C 177.479 177.479 178.403 -0.924 RESID 214 (M): CA 59.799 59.799 59.766 0.033 RESID 214 (M): CB 32.189 32.189 32.673 -0.484 RESID 214 (M): H 8.425 8.425 8.424 0.001 RESID 215 (M): N 117.288 117.288 119.339 -2.051 RESID 215 (M): C 179.727 179.727 178.105 1.622 RESID 215 (M): CA 58.940 58.940 58.776 0.164 RESID 215 (M): CB 31.779 31.779 32.054 -0.275 RESID 215 (M): H 8.724 8.724 8.416 0.308 RESID 216 (T): N 117.071 117.071 115.956 1.115 RESID 216 (T): C 176.723 176.723 177.160 -0.437 RESID 216 (T): CA 66.075 66.075 66.504 -0.429 RESID 216 (T): CB 68.086 68.086 68.520 -0.434 RESID 216 (T): H 8.249 8.249 7.984 0.265 RESID 217 (A): N 123.326 123.326 124.419 -1.093 RESID 217 (A): C 179.598 179.598 178.627 0.971 RESID 217 (A): CA 54.428 54.428 54.550 -0.122 RESID 217 (A): CB 18.026 18.026 18.420 -0.394 RESID 217 (A): H 7.888 7.888 8.153 -0.265 RESID 218 (C): N 111.345 111.345 116.336 -4.991 RESID 218 (C): C 175.569 175.569 174.207 1.362 RESID 218 (C): CA 59.945 59.945 58.065 1.880 RESID 218 (C): CB 27.627 27.627 27.301 0.326 RESID 218 (C): H 7.323 7.323 7.679 -0.356 RESID 219 (Q): N 122.489 122.489 121.671 0.818 RESID 219 (Q): C 176.515 176.515 176.482 0.033 RESID 219 (Q): CA 57.867 57.867 57.070 0.797 RESID 219 (Q): CB 27.685 27.685 28.173 -0.488 RESID 219 (Q): H 7.449 7.449 7.404 0.045 RESID 220 (G): N 109.961 109.961 113.573 -3.612 RESID 220 (G): C 174.537 174.537 174.005 0.532 RESID 220 (G): CA 44.908 44.908 45.325 -0.417 RESID 220 (G): H 8.537 8.537 8.721 -0.184 N HA C CA CB H RESID 3 (V): -0.269 ----- -0.337 -1.539 -2.117 -0.160 RESID 4 (Q): 1.282 ----- 1.308 0.430 -0.150 -0.162 RESID 5 (N): 3.335 ----- 0.340 -2.169 -1.013 -0.105 RESID 6 (L): -3.445 ----- 0.496 -0.170 -0.153 -0.568 RESID 7 (Q): -0.513 ----- -0.224 0.284 -0.694 -0.527 RESID 8 (G): 2.173 ----- 0.129 -0.128 ----- 0.446 RESID 9 (Q): 1.224 ----- -0.403 -1.230 -0.526 -0.157 RESID 10 (M): -1.395 ----- -0.264 -0.924 -1.020 -0.224 RESID 11 (V): -0.906 ----- -0.073 -0.509 -0.767 0.188 RESID 12 (H): -0.954 ----- ----- 0.572 1.174 -0.026 RESID 13 (Q): -0.303 ----- -0.679 -0.408 0.671 -0.009 RESID 14 (A): -1.420 ----- 0.330 -0.633 -1.681 -0.197 RESID 15 (I): -0.891 ----- -1.318 0.061 -1.565 -0.051 RESID 16 (S): -0.266 ----- 0.185 -0.733 0.118 -0.035 RESID 17 (P): ----- ----- 0.489 -0.260 -0.686 ----- RESID 18 (R): -0.395 ----- 0.540 -0.016 -0.644 -0.699 RESID 19 (T): 1.394 ----- -0.894 -0.917 -0.847 -0.158 RESID 20 (L): -1.129 ----- -0.747 -0.469 -1.290 -0.666 RESID 21 (N): -1.312 ----- 0.023 -0.455 -0.640 0.231 RESID 22 (A): -0.987 ----- ----- -0.713 -0.717 -0.267 RESID 23 (W): ----- ----- -2.224 -1.998 ----- ----- RESID 24 (V): -1.167 ----- 0.772 0.375 -0.867 0.008 RESID 25 (K): -2.746 ----- 0.132 -1.238 -1.482 0.106 RESID 26 (V): ----- ----- -0.561 -1.331 ----- ----- RESID 27 (V): 1.452 ----- 1.548 -1.077 ----- -0.054 RESID 28 (E): 1.159 ----- -0.499 -0.526 -0.467 0.621 RESID 29 (E): -2.068 ----- -0.274 0.034 -0.497 -0.026 RESID 30 (K): -3.567 ----- 1.024 0.904 1.515 0.034 RESID 31 (A): 0.119 ----- -2.744 -1.790 -1.952 0.487 RESID 32 (F): -2.955 ----- 0.109 1.514 -1.531 -1.029 RESID 33 (S): -4.164 ----- -0.856 -1.532 -0.497 -0.504 RESID 34 (P): ----- ----- 0.084 0.403 -0.965 ----- RESID 35 (E): -0.913 ----- -1.191 -0.646 -0.091 -0.196 RESID 36 (V): -2.592 ----- -0.303 -1.194 -1.094 0.259 RESID 37 (I): -1.059 ----- 0.466 0.116 -1.471 -0.147 RESID 38 (P): ----- ----- 1.347 -1.083 -1.759 ----- RESID 39 (M): -0.830 ----- -1.090 0.079 -0.713 -0.592 RESID 40 (F): -0.087 ----- 1.287 -0.065 -1.309 -0.196 RESID 41 (S): -0.057 ----- -0.977 0.741 ----- 0.285 RESID 42 (A): -2.181 ----- 0.203 -0.569 -1.139 0.113 RESID 43 (L): ----- ----- -1.718 -1.342 ----- ----- RESID 44 (S): -2.850 ----- 1.376 -1.044 -0.042 -0.426 RESID 45 (E): 3.361 ----- 1.212 0.052 -1.322 0.048 RESID 46 (G): 4.236 ----- 0.319 0.388 ----- 0.850 RESID 47 (A): -4.468 ----- 1.261 0.510 -0.085 -0.082 RESID 48 (T): -6.949 ----- 0.037 -0.946 0.505 0.418 RESID 49 (P): ----- ----- -1.478 0.396 -1.926 ----- RESID 50 (Q): -1.141 ----- 1.195 0.705 0.215 -0.025 RESID 51 (D): 0.133 ----- -0.832 -0.324 0.022 0.184 RESID 52 (L): 0.402 ----- 0.204 -0.487 -2.538 -0.316 RESID 53 (N): 0.890 ----- 0.762 -0.570 -2.142 0.198 RESID 54 (T): 2.154 ----- 0.194 0.003 -0.996 0.300 RESID 55 (M): 0.459 ----- 0.564 2.234 0.316 -0.058 RESID 56 (L): 1.286 ----- -0.557 0.376 -1.183 0.476 RESID 57 (N): -1.883 ----- -0.866 -1.438 -0.978 -0.247 RESID 58 (T): -4.386 ----- -0.606 -2.321 -0.265 -0.285 RESID 59 (V): 5.122 ----- -0.330 2.288 -1.139 -0.232 RESID 60 (G): 2.612 ----- -0.819 -2.344 ----- 0.656 RESID 61 (G): 1.055 ----- -1.392 -0.960 ----- -0.056 RESID 62 (H): -2.937 ----- ----- -0.493 0.381 0.592 RESID 63 (Q): -4.109 ----- 1.091 0.443 -1.371 0.398 RESID 64 (A): 0.227 ----- 1.808 -0.057 -1.065 0.178 RESID 65 (A): 1.684 ----- 0.249 -0.547 -0.978 -0.038 RESID 66 (M): -2.906 ----- 1.151 -1.901 -2.272 -0.186 RESID 67 (Q): 1.018 ----- -0.077 -0.348 -1.322 -0.005 RESID 68 (M): 0.712 ----- 0.806 0.358 -0.358 -0.165 RESID 69 (L): 2.123 ----- 0.158 -0.126 -0.881 -0.163 RESID 70 (K): -0.614 ----- 0.339 -0.996 -1.393 -0.012 RESID 71 (E): 0.732 ----- 0.379 -0.375 -1.012 0.293 RESID 72 (T): 0.446 ----- -0.715 -0.114 -0.535 0.053 RESID 73 (I): 0.443 ----- -0.695 -0.009 -0.921 -0.250 RESID 74 (N): -0.701 ----- 1.328 -0.898 -1.367 -0.347 RESID 75 (E): 1.869 ----- 0.824 -0.651 -1.166 0.027 RESID 76 (E): 1.856 ----- 0.860 -0.608 -2.207 0.009 RESID 77 (A): 3.010 ----- -0.701 -0.453 -1.332 0.323 RESID 78 (A): -0.809 ----- 2.110 -0.828 -1.429 -0.247 RESID 79 (E): 1.729 ----- 0.067 -0.744 -1.680 0.111 RESID 80 (W): -0.628 ----- 1.400 0.406 -1.009 -0.386 RESID 81 (D): 1.262 ----- 0.360 0.260 -1.571 -0.046 RESID 82 (R): 1.639 ----- -0.117 0.911 -0.199 0.383 RESID 83 (L): -0.912 ----- -1.128 -1.289 -0.916 -0.279 RESID 84 (H): 1.712 ----- ----- -0.062 -2.832 -0.224 RESID 85 (P): ----- ----- 0.364 -0.025 -1.424 ----- RESID 86 (V): -1.574 ----- 0.644 -1.071 -0.494 -0.230 RESID 87 (H): -2.316 ----- ----- 0.153 -1.964 -0.009 RESID 88 (A): -1.703 ----- -0.573 -0.545 -1.017 -0.406 RESID 89 (G): 0.486 ----- -1.479 -0.321 ----- -0.250 RESID 90 (P): ----- ----- 0.900 -0.228 -1.177 ----- RESID 91 (I): 5.749 ----- 0.035 -0.156 -1.301 0.274 RESID 92 (A): 1.236 ----- -2.310 -0.513 -1.267 -0.006 RESID 93 (P): ----- ----- 0.959 -1.010 -1.229 ----- RESID 94 (G): 7.939 ----- 0.573 0.071 ----- 0.403 RESID 95 (Q): 1.416 ----- 0.377 -0.524 -2.179 -0.090 RESID 96 (M): 0.760 ----- 0.743 0.963 -1.415 0.096 RESID 97 (R): -2.523 ----- -0.823 -1.721 -2.468 0.120 RESID 98 (E): -1.623 ----- -0.123 0.013 -0.591 -0.136 RESID 99 (P): ----- ----- 0.660 0.110 ----- ----- RESID 100 (R): 1.838 ----- 0.010 -1.095 -1.591 1.222 RESID 101 (G): 8.154 ----- 0.045 0.566 ----- 2.450 RESID 102 (S): -0.423 ----- 1.112 -0.498 -1.045 0.778 RESID 103 (D): -0.498 ----- 1.714 -0.600 0.243 -0.064 RESID 104 (I): 7.028 ----- -3.858 1.205 -1.779 -0.137 RESID 105 (A): -5.819 ----- 0.156 -1.509 -1.684 -0.723 RESID 106 (G): -3.184 ----- -1.678 -1.181 ----- -0.520 RESID 107 (T): -1.882 ----- 1.154 -1.720 -0.730 0.315 RESID 108 (T): -5.601 ----- -0.896 -0.909 -1.072 -0.584 RESID 109 (S): -4.481 ----- 0.434 -3.259 0.307 -0.692 RESID 110 (T): -2.147 ----- 0.332 -1.198 0.753 0.464 RESID 111 (L): -0.554 ----- -0.187 -1.189 -1.356 0.194 RESID 112 (Q): -1.045 ----- 1.179 -0.486 -0.992 -0.743 RESID 113 (E): 1.212 ----- -1.316 -0.729 -0.874 -0.064 RESID 114 (Q): -1.192 ----- -0.443 0.103 -2.051 -0.251 RESID 115 (I): -1.609 ----- 1.397 0.137 -0.367 -0.107 RESID 116 (G): 3.093 ----- 0.483 -0.065 ----- -0.024 RESID 117 (W): 0.833 ----- 0.720 2.878 -2.632 0.388 RESID 118 (M): -1.550 ----- 0.086 1.368 1.420 0.075 RESID 119 (T): -3.569 ----- -0.874 -0.797 0.380 0.033 RESID 120 (H): 0.954 ----- ----- 0.249 -3.144 -0.654 RESID 121 (N): -0.216 ----- -0.882 -1.596 0.297 -0.161 RESID 123 (P): ----- ----- 1.470 0.490 -0.504 ----- RESID 124 (I): 0.780 ----- 1.499 1.505 -0.818 -0.455 RESID 125 (P): ----- ----- -1.149 0.166 -1.735 ----- RESID 126 (V): -0.631 ----- -0.459 -0.351 -1.071 0.926 RESID 127 (G): -1.965 ----- -0.881 -0.485 ----- -0.986 RESID 128 (E): -0.504 ----- 0.625 -1.321 -1.016 -0.032 RESID 129 (I): 1.212 ----- -1.086 -0.156 -0.418 -0.014 RESID 130 (Y): -2.245 ----- 1.169 -4.141 -2.006 -0.467 RESID 131 (K): -2.457 ----- -1.183 0.250 -1.081 0.103 RESID 132 (R): -0.614 ----- 0.195 0.183 -1.286 -0.396 RESID 133 (W): 2.464 ----- -0.353 -0.872 0.083 0.216 RESID 134 (I): -0.259 ----- -0.206 1.414 0.306 0.403 RESID 135 (I): 1.525 ----- 0.275 0.034 -1.037 0.583 RESID 136 (L): 3.059 ----- 1.373 0.335 -0.992 -0.067 RESID 137 (G): 1.181 ----- -0.521 0.001 ----- 0.136 RESID 138 (L): 0.487 ----- 0.165 -0.216 -0.572 0.987 RESID 139 (N): 0.261 ----- 0.203 0.247 0.415 0.249 RESID 140 (K): -0.346 ----- -0.261 0.053 -0.828 -0.092 RESID 141 (I): 0.488 ----- 0.448 -0.609 -0.630 -0.100 RESID 142 (V): 0.336 ----- 1.190 -0.458 -0.416 0.190 RESID 143 (R): -1.244 ----- -1.297 -0.995 -0.848 -0.569 RESID 144 (M): 0.498 ----- ----- 0.057 -0.745 0.101 RESID 150 (I): ----- ----- -1.604 -9.036 ----- ----- RESID 151 (L): 1.207 ----- 1.357 0.428 -1.856 0.048 RESID 152 (D): -0.248 ----- ----- 1.176 -3.936 0.432 RESID 154 (R): ----- ----- 0.464 -0.394 -0.438 ----- RESID 155 (Q): 3.405 ----- 1.549 -0.411 -3.036 -0.085 RESID 156 (G): 4.291 ----- -1.530 1.588 ----- 1.267 RESID 157 (P): ----- ----- 0.307 0.561 ----- ----- RESID 158 (K): 1.297 ----- -0.148 -0.951 -1.316 0.381 RESID 159 (E): 3.791 ----- -0.084 -0.258 1.679 -0.591 RESID 160 (P): ----- ----- 0.273 -0.216 -0.627 ----- RESID 161 (F): 2.669 ----- -0.333 0.180 -1.352 0.219 RESID 162 (R): -2.768 ----- -0.082 -0.143 -0.645 0.558 RESID 163 (D): 0.405 ----- 0.375 -0.026 -1.414 -0.820 RESID 164 (Y): 3.020 ----- -1.111 -2.108 -0.803 -0.135 RESID 165 (V): 1.301 ----- -0.055 -0.673 -0.527 0.233 RESID 166 (D): -1.004 ----- -0.054 -0.076 0.276 -0.317 RESID 167 (R): -0.540 ----- 0.431 0.325 -0.957 -0.142 RESID 168 (F): 2.831 ----- ----- 0.307 ----- 0.349 RESID 193 (N): ----- ----- 1.135 -0.377 -2.621 ----- RESID 194 (A): 2.064 ----- -1.197 -0.775 -1.659 -0.301 RESID 195 (N): -0.071 ----- -2.301 -0.964 -2.422 0.439 RESID 196 (P): ----- ----- 0.809 0.070 -0.584 ----- RESID 197 (D): -1.435 ----- 0.575 0.305 -0.076 -1.000 RESID 198 (C): -2.866 ----- 0.346 1.588 -0.992 -0.707 RESID 199 (K): 1.263 ----- -0.401 0.938 -0.885 0.925 RESID 200 (T): -1.702 ----- -0.164 -0.133 -0.259 -0.076 RESID 201 (I): 1.941 ----- 0.161 -0.191 -0.599 -0.367 RESID 202 (L): -1.120 ----- 1.717 -0.641 -0.437 -0.080 RESID 203 (K): 0.661 ----- 1.254 0.346 -1.837 -0.070 RESID 204 (A): -0.499 ----- 1.222 1.165 -1.853 -0.307 RESID 205 (L): -1.583 ----- 0.985 1.776 -1.397 0.165 RESID 206 (G): -2.568 ----- -2.895 -0.467 ----- -0.991 RESID 207 (P): ----- ----- 0.571 -0.791 -1.088 ----- RESID 208 (G): 3.811 ----- 1.108 0.493 ----- 0.396 RESID 209 (A): -1.674 ----- 0.379 -0.025 -0.727 -0.705 RESID 210 (T): -0.684 ----- -0.039 -1.597 0.761 0.411 RESID 211 (L): -1.134 ----- 0.035 -1.050 -1.507 0.133 RESID 212 (E): -1.370 ----- 0.748 0.154 -1.082 -0.336 RESID 213 (E): 1.655 ----- 1.012 -0.308 -0.905 0.114 RESID 214 (M): 1.263 ----- -0.924 0.033 -0.484 0.001 RESID 215 (M): -2.051 ----- 1.622 0.164 -0.275 0.308 RESID 216 (T): 1.115 ----- -0.437 -0.429 -0.434 0.265 RESID 217 (A): -1.093 ----- 0.971 -0.122 -0.394 -0.265 RESID 218 (C): -4.991 ----- 1.362 1.880 0.326 -0.356 RESID 219 (Q): 0.818 ----- 0.033 0.797 -0.488 0.045 RESID 220 (G): -3.612 ----- 0.532 -0.417 ----- -0.184 DATA CS_STAT_INFO N RMS: 2.421 ppm Count: 168 Average Difference: 0.057 +/- 2.428 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.992 ppm Count: 179 Average Difference: -0.064 +/- 0.993 ppm DATA CS_STAT_INFO CA RMS: 1.178 ppm Count: 188 Average Difference: 0.317 +/- 1.137 ppm DATA CS_STAT_INFO CB RMS: 1.312 ppm Count: 164 Average Difference: 0.942 +/- 0.916 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 168 Average Difference: 0.007 +/- 0.454 ppm ############################################################################ For conformer 72: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 119.743 2.054 RESID 2 (I): C 175.076 175.076 175.469 -0.393 RESID 2 (I): CA 60.065 60.065 60.433 -0.368 RESID 2 (I): CB 36.922 36.922 41.109 -4.187 RESID 2 (I): H 8.833 8.833 8.178 0.655 RESID 3 (V): N 123.386 123.386 126.549 -3.163 RESID 3 (V): C 173.600 173.600 173.282 0.318 RESID 3 (V): CA 58.889 58.889 59.444 -0.555 RESID 3 (V): CB 34.329 34.329 36.971 -2.642 RESID 3 (V): H 8.866 8.866 8.943 -0.077 RESID 4 (Q): N 122.509 122.509 124.710 -2.201 RESID 4 (Q): C 176.878 176.878 175.537 1.341 RESID 4 (Q): CA 54.598 54.598 54.555 0.043 RESID 4 (Q): CB 29.830 29.830 30.541 -0.711 RESID 4 (Q): H 8.295 8.295 8.465 -0.170 RESID 5 (N): N 124.919 124.919 123.096 1.823 RESID 5 (N): C 177.265 177.265 177.598 -0.333 RESID 5 (N): CA 50.735 50.735 53.902 -3.167 RESID 5 (N): CB 38.044 38.044 39.580 -1.536 RESID 5 (N): H 8.826 8.826 8.855 -0.029 RESID 6 (L): N 119.054 119.054 122.872 -3.818 RESID 6 (L): C 178.117 178.117 177.589 0.528 RESID 6 (L): CA 57.091 57.091 56.903 0.188 RESID 6 (L): CB 40.486 40.486 40.416 0.070 RESID 6 (L): H 8.122 8.122 8.625 -0.503 RESID 7 (Q): N 116.418 116.418 118.105 -1.687 RESID 7 (Q): C 176.219 176.219 176.627 -0.408 RESID 7 (Q): CA 55.744 55.744 55.694 0.050 RESID 7 (Q): CB 27.704 27.704 29.039 -1.335 RESID 7 (Q): H 7.508 7.508 8.831 -1.323 RESID 8 (G): N 108.195 108.195 105.769 2.426 RESID 8 (G): C 174.173 174.173 174.000 0.173 RESID 8 (G): CA 44.989 44.989 45.005 -0.016 RESID 8 (G): H 8.030 8.030 7.630 0.400 RESID 9 (Q): N 120.479 120.479 119.381 1.098 RESID 9 (Q): C 175.131 175.131 175.486 -0.355 RESID 9 (Q): CA 53.889 53.889 55.087 -1.198 RESID 9 (Q): CB 28.735 28.735 29.160 -0.425 RESID 9 (Q): H 7.856 7.856 8.034 -0.178 RESID 10 (M): N 121.290 121.290 122.658 -1.368 RESID 10 (M): C 175.928 175.928 176.587 -0.659 RESID 10 (M): CA 53.759 53.759 53.788 -0.029 RESID 10 (M): CB 30.347 30.347 30.820 -0.473 RESID 10 (M): H 8.403 8.403 8.631 -0.228 RESID 11 (V): N 120.364 120.364 118.747 1.617 RESID 11 (V): C 174.208 174.208 174.552 -0.344 RESID 11 (V): CA 59.235 59.235 58.912 0.323 RESID 11 (V): CB 34.606 34.606 35.234 -0.628 RESID 11 (V): H 9.036 9.036 8.937 0.099 RESID 12 (H): N 121.877 121.877 119.301 2.576 RESID 12 (H): CA 56.827 56.827 54.043 2.784 RESID 12 (H): CB 31.713 31.713 30.456 1.257 RESID 12 (H): H 8.642 8.642 7.577 1.065 RESID 13 (Q): N 126.102 126.102 124.011 2.091 RESID 13 (Q): C 173.703 173.703 174.622 -0.919 RESID 13 (Q): CA 53.626 53.626 54.370 -0.744 RESID 13 (Q): CB 31.524 31.524 30.605 0.919 RESID 13 (Q): H 7.905 7.905 8.196 -0.291 RESID 14 (A): N 125.798 125.798 127.627 -1.829 RESID 14 (A): C 178.115 178.115 177.972 0.143 RESID 14 (A): CA 51.739 51.739 52.310 -0.571 RESID 14 (A): CB 18.009 18.009 19.550 -1.541 RESID 14 (A): H 8.248 8.248 8.359 -0.111 RESID 15 (I): N 121.853 121.853 121.927 -0.074 RESID 15 (I): C 174.670 174.670 176.574 -1.904 RESID 15 (I): CA 61.604 61.604 61.850 -0.246 RESID 15 (I): CB 37.613 37.613 38.039 -0.426 RESID 15 (I): H 8.207 8.207 8.447 -0.240 RESID 16 (S): N 123.681 123.681 123.117 0.564 RESID 16 (S): C 174.298 174.298 174.475 -0.177 RESID 16 (S): CA 55.823 55.823 57.569 -1.746 RESID 16 (S): CB 63.057 63.057 63.641 -0.584 RESID 16 (S): H 8.391 8.391 8.423 -0.032 RESID 17 (P): C 178.827 178.827 177.799 1.028 RESID 17 (P): CA 65.038 65.038 65.287 -0.249 RESID 17 (P): CB 31.142 31.142 31.719 -0.577 RESID 18 (R): N 116.467 116.467 116.373 0.094 RESID 18 (R): C 179.351 179.351 178.363 0.988 RESID 18 (R): CA 58.853 58.853 59.562 -0.709 RESID 18 (R): CB 28.926 28.926 29.233 -0.307 RESID 18 (R): H 7.914 7.914 8.678 -0.764 RESID 19 (T): N 119.838 119.838 118.435 1.403 RESID 19 (T): C 175.796 175.796 176.663 -0.867 RESID 19 (T): CA 65.919 65.919 66.504 -0.585 RESID 19 (T): CB 67.762 67.762 68.543 -0.781 RESID 19 (T): H 7.620 7.620 7.318 0.302 RESID 20 (L): N 121.383 121.383 122.070 -0.687 RESID 20 (L): C 178.591 178.591 179.328 -0.737 RESID 20 (L): CA 57.802 57.802 58.065 -0.263 RESID 20 (L): CB 40.426 40.426 41.663 -1.236 RESID 20 (L): H 7.963 7.963 8.539 -0.576 RESID 21 (N): N 116.284 116.284 117.634 -1.350 RESID 21 (N): C 177.526 177.526 177.728 -0.202 RESID 21 (N): CA 55.679 55.679 56.032 -0.353 RESID 21 (N): CB 37.657 37.657 37.833 -0.176 RESID 21 (N): H 8.518 8.518 8.350 0.168 RESID 22 (A): N 122.464 122.464 123.688 -1.224 RESID 22 (A): CA 54.486 54.486 55.180 -0.694 RESID 22 (A): CB 17.409 17.409 18.188 -0.779 RESID 22 (A): H 7.686 7.686 8.029 -0.343 RESID 23 (W): C 175.906 175.906 178.113 -2.207 RESID 23 (W): CA 58.118 58.118 60.234 -2.116 RESID 24 (V): N 118.364 118.364 118.122 0.242 RESID 24 (V): C 178.306 178.306 178.135 0.171 RESID 24 (V): CA 66.121 66.121 65.982 0.139 RESID 24 (V): CB 30.675 30.675 30.676 -0.001 RESID 24 (V): H 8.211 8.211 8.110 0.101 RESID 25 (K): N 118.058 118.058 121.484 -3.426 RESID 25 (K): C 178.704 178.704 178.830 -0.126 RESID 25 (K): CA 58.386 58.386 59.495 -1.109 RESID 25 (K): CB 30.792 30.792 32.478 -1.686 RESID 25 (K): H 7.664 7.664 7.584 0.080 RESID 26 (V): C 177.469 177.469 178.108 -0.639 RESID 26 (V): CA 65.601 65.601 66.879 -1.278 RESID 27 (V): N 120.450 120.450 119.340 1.110 RESID 27 (V): C 179.017 179.017 177.626 1.391 RESID 27 (V): CA 65.332 65.332 66.204 -0.871 RESID 27 (V): H 7.267 7.267 7.467 -0.200 RESID 28 (E): N 120.013 120.013 118.755 1.258 RESID 28 (E): C 178.548 178.548 179.118 -0.570 RESID 28 (E): CA 58.829 58.829 59.284 -0.455 RESID 28 (E): CB 28.996 28.996 29.543 -0.547 RESID 28 (E): H 8.152 8.152 7.534 0.618 RESID 29 (E): N 116.341 116.341 118.455 -2.114 RESID 29 (E): C 178.425 178.425 178.761 -0.336 RESID 29 (E): CA 58.074 58.074 58.095 -0.021 RESID 29 (E): CB 29.963 29.963 30.300 -0.337 RESID 29 (E): H 8.016 8.016 8.023 -0.007 RESID 30 (K): N 115.917 115.917 119.983 -4.066 RESID 30 (K): C 176.723 176.723 175.697 1.026 RESID 30 (K): CA 54.979 54.979 54.029 0.950 RESID 30 (K): CB 31.428 31.428 29.866 1.562 RESID 30 (K): H 8.305 8.305 8.296 0.009 RESID 31 (A): N 123.568 123.568 123.528 0.040 RESID 31 (A): C 174.002 174.002 176.946 -2.944 RESID 31 (A): CA 52.659 52.659 54.550 -1.891 RESID 31 (A): CB 16.561 16.561 18.122 -1.561 RESID 31 (A): H 7.776 7.776 7.305 0.471 RESID 32 (F): N 113.734 113.734 114.034 -0.300 RESID 32 (F): C 174.655 174.655 174.291 0.364 RESID 32 (F): CA 57.609 57.609 54.660 2.949 RESID 32 (F): CB 36.684 36.684 37.771 -1.087 RESID 32 (F): H 7.165 7.165 7.094 0.071 RESID 33 (S): N 114.771 114.771 119.891 -5.120 RESID 33 (S): C 173.330 173.330 174.495 -1.165 RESID 33 (S): CA 56.575 56.575 57.992 -1.417 RESID 33 (S): CB 62.710 62.710 62.848 -0.138 RESID 33 (S): H 7.103 7.103 7.413 -0.310 RESID 34 (P): C 178.587 178.587 178.508 0.079 RESID 34 (P): CA 65.758 65.758 65.492 0.266 RESID 34 (P): CB 30.853 30.853 31.847 -0.994 RESID 35 (E): N 116.146 116.146 116.287 -0.141 RESID 35 (E): C 177.344 177.344 178.663 -1.319 RESID 35 (E): CA 58.325 58.325 59.069 -0.744 RESID 35 (E): CB 28.896 28.896 29.056 -0.161 RESID 35 (E): H 8.524 8.524 8.657 -0.133 RESID 36 (V): N 117.234 117.234 119.800 -2.566 RESID 36 (V): C 176.812 176.812 177.505 -0.693 RESID 36 (V): CA 64.662 64.662 66.428 -1.766 RESID 36 (V): CB 30.815 30.815 31.547 -0.733 RESID 36 (V): H 8.182 8.182 7.937 0.245 RESID 37 (I): N 119.576 119.576 120.316 -0.740 RESID 37 (I): C 175.364 175.364 174.882 0.482 RESID 37 (I): CA 67.294 67.294 67.249 0.045 RESID 37 (I): CB 34.073 34.073 35.552 -1.479 RESID 37 (I): H 7.438 7.438 7.536 -0.098 RESID 38 (P): C 180.208 180.208 179.041 1.167 RESID 38 (P): CA 64.949 64.949 65.937 -0.988 RESID 38 (P): CB 29.647 29.647 31.609 -1.962 RESID 39 (M): N 116.366 116.366 117.054 -0.688 RESID 39 (M): C 177.328 177.328 178.312 -0.984 RESID 39 (M): CA 57.774 57.774 57.724 0.050 RESID 39 (M): CB 31.107 31.107 31.699 -0.592 RESID 39 (M): H 7.018 7.018 7.569 -0.551 RESID 40 (F): N 120.980 120.980 120.730 0.250 RESID 40 (F): C 178.739 178.739 177.141 1.598 RESID 40 (F): CA 61.458 61.458 61.473 -0.015 RESID 40 (F): CB 37.615 37.615 38.998 -1.383 RESID 40 (F): H 8.748 8.748 8.868 -0.120 RESID 41 (S): N 114.837 114.837 115.623 -0.786 RESID 41 (S): C 175.784 175.784 176.494 -0.710 RESID 41 (S): CA 61.979 61.979 61.318 0.661 RESID 41 (S): H 8.327 8.327 8.112 0.215 RESID 42 (A): N 122.409 122.409 125.385 -2.976 RESID 42 (A): C 180.423 180.423 180.258 0.165 RESID 42 (A): CA 54.191 54.191 54.637 -0.446 RESID 42 (A): CB 17.418 17.418 18.621 -1.203 RESID 42 (A): H 7.703 7.703 7.586 0.117 RESID 43 (L): C 176.663 176.663 178.108 -1.445 RESID 43 (L): CA 55.701 55.701 56.899 -1.198 RESID 44 (S): N 109.630 109.630 111.892 -2.262 RESID 44 (S): C 174.789 174.789 174.442 0.347 RESID 44 (S): CA 57.060 57.060 57.206 -0.146 RESID 44 (S): CB 62.801 62.801 62.392 0.409 RESID 44 (S): H 7.083 7.083 7.580 -0.497 RESID 45 (E): N 125.573 125.573 122.316 3.257 RESID 45 (E): C 178.209 178.209 177.133 1.076 RESID 45 (E): CA 57.828 57.828 57.572 0.256 RESID 45 (E): CB 28.286 28.286 29.427 -1.141 RESID 45 (E): H 7.005 7.005 7.114 -0.109 RESID 46 (G): N 115.883 115.883 111.268 4.615 RESID 46 (G): C 174.335 174.335 174.278 0.057 RESID 46 (G): CA 45.438 45.438 44.931 0.507 RESID 46 (G): H 9.218 9.218 8.436 0.782 RESID 47 (A): N 120.289 120.289 124.866 -4.577 RESID 47 (A): C 178.457 178.457 177.256 1.201 RESID 47 (A): CA 52.699 52.699 52.029 0.670 RESID 47 (A): CB 19.300 19.300 19.430 -0.131 RESID 47 (A): H 7.425 7.425 7.500 -0.075 RESID 48 (T): N 109.456 109.456 116.200 -6.744 RESID 48 (T): C 174.625 174.625 174.554 0.071 RESID 48 (T): CA 59.497 59.497 60.376 -0.879 RESID 48 (T): CB 68.913 68.913 68.289 0.624 RESID 48 (T): H 8.714 8.714 8.088 0.626 RESID 49 (P): C 176.943 176.943 178.636 -1.693 RESID 49 (P): CA 66.751 66.751 66.336 0.415 RESID 49 (P): CB 29.736 29.736 31.661 -1.925 RESID 50 (Q): N 116.430 116.430 117.155 -0.725 RESID 50 (Q): C 178.919 178.919 177.847 1.072 RESID 50 (Q): CA 59.693 59.693 59.219 0.474 RESID 50 (Q): CB 28.084 28.084 28.341 -0.257 RESID 50 (Q): H 8.343 8.343 7.984 0.359 RESID 51 (D): N 120.777 120.777 120.308 0.469 RESID 51 (D): C 178.224 178.224 178.998 -0.774 RESID 51 (D): CA 57.243 57.243 57.233 0.010 RESID 51 (D): CB 40.659 40.659 40.511 0.147 RESID 51 (D): H 7.911 7.911 7.599 0.312 RESID 52 (L): N 120.348 120.348 119.335 1.013 RESID 52 (L): C 178.982 178.982 178.897 0.085 RESID 52 (L): CA 57.719 57.719 57.979 -0.260 RESID 52 (L): CB 39.370 39.370 41.791 -2.421 RESID 52 (L): H 8.047 8.047 8.359 -0.312 RESID 53 (N): N 118.184 118.184 117.302 0.882 RESID 53 (N): C 178.149 178.149 177.485 0.664 RESID 53 (N): CA 56.040 56.040 55.858 0.182 RESID 53 (N): CB 36.716 36.716 37.336 -0.620 RESID 53 (N): H 8.598 8.598 8.443 0.155 RESID 54 (T): N 120.221 120.221 118.357 1.864 RESID 54 (T): C 177.093 177.093 176.837 0.256 RESID 54 (T): CA 66.747 66.747 66.655 0.092 RESID 54 (T): CB 67.605 67.605 68.537 -0.932 RESID 54 (T): H 8.376 8.376 7.997 0.379 RESID 55 (M): N 120.351 120.351 120.023 0.328 RESID 55 (M): C 179.471 179.471 178.834 0.637 RESID 55 (M): CA 59.922 59.922 57.580 2.342 RESID 55 (M): CB 32.091 32.091 31.805 0.286 RESID 55 (M): H 7.899 7.899 8.011 -0.112 RESID 56 (L): N 121.056 121.056 119.898 1.158 RESID 56 (L): C 178.977 178.977 179.483 -0.506 RESID 56 (L): CA 57.792 57.792 58.055 -0.263 RESID 56 (L): CB 40.223 40.223 41.611 -1.388 RESID 56 (L): H 8.531 8.531 8.096 0.435 RESID 57 (N): N 116.462 116.462 117.715 -1.253 RESID 57 (N): C 177.102 177.102 177.904 -0.802 RESID 57 (N): CA 54.773 54.773 56.403 -1.630 RESID 57 (N): CB 37.592 37.592 38.624 -1.032 RESID 57 (N): H 8.376 8.376 8.627 -0.251 RESID 58 (T): N 111.759 111.759 114.083 -2.324 RESID 58 (T): C 174.958 174.958 176.004 -1.046 RESID 58 (T): CA 63.640 63.640 64.835 -1.195 RESID 58 (T): CB 69.069 69.069 69.112 -0.044 RESID 58 (T): H 7.485 7.485 7.837 -0.352 RESID 59 (V): N 120.111 120.111 115.293 4.818 RESID 59 (V): C 175.994 175.994 176.428 -0.434 RESID 59 (V): CA 62.564 62.564 60.336 2.228 RESID 59 (V): CB 30.523 30.523 31.781 -1.258 RESID 59 (V): H 7.304 7.304 7.538 -0.234 RESID 60 (G): N 113.268 113.268 110.634 2.634 RESID 60 (G): C 174.472 174.472 175.274 -0.802 RESID 60 (G): CA 44.892 44.892 47.250 -2.358 RESID 60 (G): H 8.192 8.192 7.538 0.654 RESID 61 (G): N 108.982 108.982 107.907 1.075 RESID 61 (G): C 173.931 173.931 175.333 -1.402 RESID 61 (G): CA 44.891 44.891 45.868 -0.977 RESID 61 (G): H 8.208 8.208 8.256 -0.048 RESID 62 (H): N 119.366 119.366 123.142 -3.776 RESID 62 (H): CA 55.375 55.375 55.553 -0.178 RESID 62 (H): CB 28.338 28.338 27.833 0.505 RESID 62 (H): H 8.250 8.250 7.608 0.642 RESID 63 (Q): N 120.109 120.109 124.245 -4.136 RESID 63 (Q): C 178.616 178.616 176.882 1.734 RESID 63 (Q): CA 60.120 60.120 59.313 0.807 RESID 63 (Q): CB 27.520 27.520 28.598 -1.078 RESID 63 (Q): H 8.314 8.314 7.963 0.351 RESID 64 (A): N 122.074 122.074 122.802 -0.728 RESID 64 (A): C 180.645 180.645 179.170 1.475 RESID 64 (A): CA 54.781 54.781 54.616 0.165 RESID 64 (A): CB 16.830 16.830 17.670 -0.840 RESID 64 (A): H 8.641 8.641 8.416 0.225 RESID 65 (A): N 122.037 122.037 120.015 2.022 RESID 65 (A): C 179.165 179.165 179.245 -0.080 RESID 65 (A): CA 54.300 54.300 54.774 -0.474 RESID 65 (A): CB 17.403 17.403 18.367 -0.964 RESID 65 (A): H 7.947 7.947 8.087 -0.140 RESID 66 (M): N 115.905 115.905 117.819 -1.914 RESID 66 (M): C 179.427 179.427 179.016 0.411 RESID 66 (M): CA 56.210 56.210 57.184 -0.974 RESID 66 (M): CB 29.680 29.680 31.211 -1.531 RESID 66 (M): H 8.328 8.328 8.549 -0.221 RESID 67 (Q): N 120.620 120.620 119.137 1.483 RESID 67 (Q): C 178.381 178.381 178.274 0.107 RESID 67 (Q): CA 58.494 58.494 58.892 -0.399 RESID 67 (Q): CB 26.902 26.902 28.077 -1.175 RESID 67 (Q): H 8.177 8.177 8.211 -0.034 RESID 68 (M): N 119.708 119.708 120.580 -0.872 RESID 68 (M): C 179.669 179.669 178.342 1.327 RESID 68 (M): CA 58.422 58.422 57.931 0.491 RESID 68 (M): CB 31.717 31.717 32.352 -0.635 RESID 68 (M): H 7.565 7.565 7.654 -0.089 RESID 69 (L): N 123.233 123.233 119.749 3.484 RESID 69 (L): C 178.454 178.454 178.851 -0.397 RESID 69 (L): CA 58.509 58.509 57.968 0.541 RESID 69 (L): CB 40.712 40.712 41.178 -0.466 RESID 69 (L): H 8.292 8.292 8.391 -0.099 RESID 70 (K): N 119.545 119.545 120.322 -0.777 RESID 70 (K): C 178.891 178.891 178.616 0.275 RESID 70 (K): CA 59.369 59.369 60.089 -0.720 RESID 70 (K): CB 30.800 30.800 32.296 -1.496 RESID 70 (K): H 8.309 8.309 8.350 -0.041 RESID 71 (E): N 119.052 119.052 118.133 0.919 RESID 71 (E): C 179.463 179.463 179.258 0.205 RESID 71 (E): CA 59.085 59.085 59.391 -0.306 RESID 71 (E): CB 28.395 28.395 29.587 -1.192 RESID 71 (E): H 8.167 8.167 7.965 0.202 RESID 72 (T): N 117.959 117.959 117.747 0.212 RESID 72 (T): C 175.916 175.916 176.376 -0.460 RESID 72 (T): CA 66.929 66.929 67.246 -0.317 RESID 72 (T): CB 68.245 68.245 68.958 -0.713 RESID 72 (T): H 7.798 7.798 7.722 0.076 RESID 73 (I): N 122.304 122.304 122.207 0.097 RESID 73 (I): C 176.862 176.862 177.702 -0.840 RESID 73 (I): CA 65.578 65.578 65.734 -0.156 RESID 73 (I): CB 37.005 37.005 37.869 -0.864 RESID 73 (I): H 8.264 8.264 8.591 -0.327 RESID 74 (N): N 116.969 116.969 117.708 -0.739 RESID 74 (N): C 178.642 178.642 177.571 1.071 RESID 74 (N): CA 55.608 55.608 56.051 -0.443 RESID 74 (N): CB 36.993 36.993 37.648 -0.655 RESID 74 (N): H 8.168 8.168 8.618 -0.450 RESID 75 (E): N 122.119 122.119 120.919 1.200 RESID 75 (E): C 179.549 179.549 178.693 0.856 RESID 75 (E): CA 58.922 58.922 59.289 -0.367 RESID 75 (E): CB 28.408 28.408 29.444 -1.036 RESID 75 (E): H 7.917 7.917 7.925 -0.008 RESID 76 (E): N 120.864 120.864 119.157 1.707 RESID 76 (E): C 179.419 179.419 178.480 0.939 RESID 76 (E): CA 57.666 57.666 58.260 -0.594 RESID 76 (E): CB 26.090 26.090 28.125 -2.035 RESID 76 (E): H 8.093 8.093 8.122 -0.029 RESID 77 (A): N 124.313 124.313 121.285 3.028 RESID 77 (A): C 178.886 178.886 179.552 -0.666 RESID 77 (A): CA 54.409 54.409 54.873 -0.464 RESID 77 (A): CB 16.646 16.646 17.943 -1.297 RESID 77 (A): H 8.252 8.252 7.880 0.372 RESID 78 (A): N 119.677 119.677 120.697 -1.020 RESID 78 (A): C 181.363 181.363 179.877 1.486 RESID 78 (A): CA 54.216 54.216 54.544 -0.327 RESID 78 (A): CB 16.780 16.780 18.408 -1.628 RESID 78 (A): H 7.448 7.448 7.661 -0.213 RESID 79 (E): N 121.439 121.439 118.591 2.848 RESID 79 (E): C 178.435 178.435 178.601 -0.166 RESID 79 (E): CA 58.108 58.108 58.690 -0.582 RESID 79 (E): CB 28.086 28.086 29.268 -1.182 RESID 79 (E): H 7.703 7.703 7.683 0.020 RESID 80 (W): N 121.542 121.542 122.921 -1.379 RESID 80 (W): C 179.638 179.638 177.641 1.997 RESID 80 (W): CA 61.332 61.332 60.742 0.590 RESID 80 (W): CB 28.839 28.839 29.795 -0.956 RESID 80 (W): H 8.403 8.403 8.807 -0.404 RESID 81 (D): N 120.032 120.032 118.086 1.946 RESID 81 (D): C 178.560 178.560 178.265 0.295 RESID 81 (D): CA 57.136 57.136 56.629 0.507 RESID 81 (D): CB 38.998 38.998 39.680 -0.682 RESID 81 (D): H 8.160 8.160 8.335 -0.175 RESID 82 (R): N 121.010 121.010 119.522 1.488 RESID 82 (R): C 178.218 178.218 178.200 0.018 RESID 82 (R): CA 58.773 58.773 57.781 0.992 RESID 82 (R): CB 29.634 29.634 29.897 -0.263 RESID 82 (R): H 7.773 7.773 7.398 0.375 RESID 83 (L): N 117.073 117.073 117.937 -0.864 RESID 83 (L): C 176.303 176.303 177.446 -1.143 RESID 83 (L): CA 54.728 54.728 56.055 -1.327 RESID 83 (L): CB 41.595 41.595 42.632 -1.037 RESID 83 (L): H 7.524 7.524 7.813 -0.289 RESID 84 (H): N 117.332 117.332 115.670 1.662 RESID 84 (H): CA 52.667 52.667 52.733 -0.066 RESID 84 (H): CB 26.492 26.492 29.169 -2.677 RESID 84 (H): H 7.605 7.605 7.768 -0.163 RESID 85 (P): C 177.121 177.121 176.866 0.255 RESID 85 (P): CA 62.693 62.693 62.679 0.014 RESID 85 (P): CB 30.970 30.970 32.355 -1.385 RESID 86 (V): N 121.026 121.026 121.862 -0.836 RESID 86 (V): C 176.285 176.285 175.012 1.273 RESID 86 (V): CA 61.702 61.702 62.823 -1.121 RESID 86 (V): CB 31.980 31.980 31.933 0.047 RESID 86 (V): H 8.128 8.128 8.172 -0.044 RESID 87 (H): N 125.331 125.331 125.599 -0.268 RESID 87 (H): CA 55.413 55.413 55.802 -0.389 RESID 87 (H): CB 29.192 29.192 31.304 -2.112 RESID 87 (H): H 8.764 8.764 8.543 0.221 RESID 88 (A): N 127.669 127.669 130.164 -2.495 RESID 88 (A): C 177.486 177.486 177.469 0.017 RESID 88 (A): CA 51.838 51.838 52.233 -0.395 RESID 88 (A): CB 18.382 18.382 19.294 -0.912 RESID 88 (A): H 8.390 8.390 8.147 0.243 RESID 89 (G): N 109.329 109.329 107.979 1.350 RESID 89 (G): C 171.236 171.236 173.191 -1.955 RESID 89 (G): CA 43.948 43.948 43.931 0.017 RESID 89 (G): H 7.941 7.941 7.184 0.757 RESID 90 (P): C 176.958 176.958 176.165 0.793 RESID 90 (P): CA 62.511 62.511 62.620 -0.109 RESID 90 (P): CB 31.228 31.228 32.370 -1.142 RESID 91 (I): N 122.182 122.182 122.004 0.178 RESID 91 (I): C 175.783 175.783 176.147 -0.364 RESID 91 (I): CA 59.715 59.715 59.737 -0.022 RESID 91 (I): CB 37.690 37.690 37.893 -0.203 RESID 91 (I): H 8.241 8.241 8.208 0.033 RESID 92 (A): N 130.752 130.752 130.666 0.086 RESID 92 (A): C 175.049 175.049 176.948 -1.899 RESID 92 (A): CA 50.053 50.053 50.911 -0.858 RESID 92 (A): CB 17.025 17.025 18.484 -1.459 RESID 92 (A): H 8.263 8.263 8.371 -0.108 RESID 93 (P): C 178.175 178.175 177.180 0.995 RESID 93 (P): CA 63.531 63.531 64.453 -0.922 RESID 93 (P): CB 30.598 30.598 31.843 -1.245 RESID 94 (G): N 112.274 112.274 103.894 8.380 RESID 94 (G): C 174.269 174.269 173.799 0.470 RESID 94 (G): CA 44.950 44.950 44.892 0.057 RESID 94 (G): H 8.613 8.613 8.096 0.517 RESID 95 (Q): N 120.049 120.049 118.493 1.556 RESID 95 (Q): C 175.195 175.195 174.945 0.250 RESID 95 (Q): CA 54.181 54.181 54.449 -0.268 RESID 95 (Q): CB 28.964 28.964 30.682 -1.718 RESID 95 (Q): H 7.788 7.788 7.785 0.003 RESID 96 (M): N 121.542 121.542 120.416 1.126 RESID 96 (M): C 176.075 176.075 175.020 1.055 RESID 96 (M): CA 54.302 54.302 53.776 0.526 RESID 96 (M): CB 33.487 33.487 34.822 -1.335 RESID 96 (M): H 8.414 8.414 8.424 -0.010 RESID 97 (R): N 123.895 123.895 124.256 -0.361 RESID 97 (R): C 174.886 174.886 175.875 -0.989 RESID 97 (R): CA 54.851 54.851 56.325 -1.474 RESID 97 (R): CB 29.102 29.102 30.620 -1.518 RESID 97 (R): H 8.668 8.668 8.361 0.307 RESID 98 (E): N 123.454 123.454 123.578 -0.124 RESID 98 (E): C 174.698 174.698 174.984 -0.286 RESID 98 (E): CA 53.934 53.934 55.284 -1.350 RESID 98 (E): CB 28.870 28.870 29.829 -0.959 RESID 98 (E): H 8.640 8.640 8.670 -0.030 RESID 99 (P): C 177.310 177.310 176.218 1.092 RESID 99 (P): CA 62.255 62.255 62.056 0.199 RESID 100 (R): N 122.249 122.249 122.320 -0.071 RESID 100 (R): C 178.541 178.541 178.058 0.483 RESID 100 (R): CA 52.791 52.791 54.144 -1.353 RESID 100 (R): CB 29.651 29.651 31.879 -2.228 RESID 100 (R): H 9.705 9.705 8.518 1.187 RESID 101 (G): N 117.171 117.171 108.633 8.538 RESID 101 (G): C 176.082 176.082 176.041 0.041 RESID 101 (G): CA 47.978 47.978 47.541 0.438 RESID 101 (G): H 11.576 11.576 9.307 2.269 RESID 102 (S): N 115.107 115.107 115.978 -0.871 RESID 102 (S): C 176.928 176.928 176.057 0.871 RESID 102 (S): CA 60.505 60.505 61.407 -0.902 RESID 102 (S): CB 61.273 61.273 62.432 -1.159 RESID 102 (S): H 9.200 9.200 8.485 0.715 RESID 103 (D): N 123.327 123.327 122.915 0.412 RESID 103 (D): C 179.792 179.792 178.015 1.777 RESID 103 (D): CA 56.436 56.436 57.164 -0.728 RESID 103 (D): CB 40.660 40.660 40.401 0.259 RESID 103 (D): H 7.313 7.313 7.386 -0.073 RESID 104 (I): N 126.089 126.089 119.003 7.086 RESID 104 (I): C 172.708 172.708 176.520 -3.812 RESID 104 (I): CA 65.268 65.268 64.015 1.253 RESID 104 (I): CB 35.733 35.733 37.435 -1.702 RESID 104 (I): H 7.376 7.376 7.446 -0.070 RESID 105 (A): N 112.574 112.574 118.247 -5.673 RESID 105 (A): C 177.245 177.245 177.574 -0.329 RESID 105 (A): CA 50.158 50.158 51.629 -1.471 RESID 105 (A): CB 17.583 17.583 19.137 -1.554 RESID 105 (A): H 6.905 6.905 7.552 -0.647 RESID 106 (G): N 102.545 102.545 106.865 -4.320 RESID 106 (G): C 173.806 173.806 175.570 -1.764 RESID 106 (G): CA 44.935 44.935 45.747 -0.812 RESID 106 (G): H 6.901 6.901 7.268 -0.367 RESID 107 (T): N 113.545 113.545 114.961 -1.416 RESID 107 (T): C 176.994 176.994 175.595 1.399 RESID 107 (T): CA 63.491 63.491 64.860 -1.369 RESID 107 (T): CB 68.163 68.163 68.930 -0.767 RESID 107 (T): H 8.167 8.167 7.951 0.216 RESID 108 (T): N 106.587 106.587 115.937 -9.350 RESID 108 (T): C 173.286 173.286 173.234 0.052 RESID 108 (T): CA 60.644 60.644 62.568 -1.924 RESID 108 (T): CB 68.841 68.841 69.746 -0.905 RESID 108 (T): H 7.078 7.078 7.642 -0.564 RESID 109 (S): N 112.545 112.545 116.109 -3.564 RESID 109 (S): C 174.072 174.072 173.329 0.743 RESID 109 (S): CA 53.759 53.759 56.597 -2.838 RESID 109 (S): CB 65.925 65.925 65.982 -0.057 RESID 109 (S): H 7.063 7.063 7.702 -0.639 RESID 110 (T): N 113.000 113.000 115.475 -2.475 RESID 110 (T): C 175.876 175.876 175.538 0.338 RESID 110 (T): CA 59.109 59.109 60.885 -1.776 RESID 110 (T): CB 70.769 70.769 71.161 -0.392 RESID 110 (T): H 8.787 8.787 8.178 0.609 RESID 111 (L): N 122.955 122.955 125.426 -2.471 RESID 111 (L): C 178.190 178.190 178.681 -0.491 RESID 111 (L): CA 57.509 57.509 58.240 -0.731 RESID 111 (L): CB 39.984 39.984 41.364 -1.381 RESID 111 (L): H 8.744 8.744 8.745 -0.001 RESID 112 (Q): N 116.038 116.038 118.079 -2.041 RESID 112 (Q): C 179.694 179.694 178.459 1.235 RESID 112 (Q): CA 59.104 59.104 59.466 -0.362 RESID 112 (Q): CB 26.831 26.831 27.456 -0.625 RESID 112 (Q): H 8.087 8.087 8.782 -0.695 RESID 113 (E): N 121.141 121.141 119.479 1.662 RESID 113 (E): C 177.739 177.739 178.919 -1.180 RESID 113 (E): CA 58.363 58.363 59.187 -0.824 RESID 113 (E): CB 28.268 28.268 28.899 -0.631 RESID 113 (E): H 7.597 7.597 8.541 -0.944 RESID 114 (Q): N 118.191 118.191 119.363 -1.172 RESID 114 (Q): C 178.242 178.242 178.653 -0.411 RESID 114 (Q): CA 59.584 59.584 59.461 0.123 RESID 114 (Q): CB 26.944 26.944 28.946 -2.002 RESID 114 (Q): H 7.939 7.939 8.158 -0.219 RESID 115 (I): N 118.450 118.450 120.060 -1.610 RESID 115 (I): C 179.560 179.560 178.187 1.373 RESID 115 (I): CA 65.128 65.128 64.969 0.159 RESID 115 (I): CB 37.374 37.374 37.700 -0.326 RESID 115 (I): H 8.568 8.568 8.663 -0.095 RESID 116 (G): N 111.333 111.333 108.296 3.037 RESID 116 (G): C 176.068 176.068 175.577 0.491 RESID 116 (G): CA 46.753 46.753 46.825 -0.072 RESID 116 (G): H 8.096 8.096 8.123 -0.027 RESID 117 (W): N 121.898 121.898 120.992 0.906 RESID 117 (W): C 178.922 178.922 178.273 0.649 RESID 117 (W): CA 61.621 61.621 58.593 3.028 RESID 117 (W): CB 26.857 26.857 29.473 -2.615 RESID 117 (W): H 8.209 8.209 7.793 0.416 RESID 118 (M): N 116.542 116.542 117.789 -1.247 RESID 118 (M): C 177.388 177.388 177.376 0.012 RESID 118 (M): CA 59.236 59.236 57.852 1.384 RESID 118 (M): CB 33.926 33.926 32.625 1.301 RESID 118 (M): H 8.444 8.444 8.378 0.066 RESID 119 (T): N 105.059 105.059 108.495 -3.436 RESID 119 (T): C 173.698 173.698 174.454 -0.756 RESID 119 (T): CA 60.733 60.733 61.776 -1.043 RESID 119 (T): CB 69.513 69.513 69.377 0.136 RESID 119 (T): H 7.846 7.846 7.829 0.017 RESID 120 (H): N 123.771 123.771 123.563 0.208 RESID 120 (H): CA 56.833 56.833 56.480 0.353 RESID 120 (H): CB 28.064 28.064 31.107 -3.043 RESID 120 (H): H 7.164 7.164 7.719 -0.555 RESID 121 (N): N 119.903 119.903 119.473 0.430 RESID 121 (N): C 172.676 172.676 173.125 -0.449 RESID 121 (N): CA 48.856 48.856 49.940 -1.084 RESID 121 (N): CB 39.097 39.097 38.445 0.652 RESID 121 (N): H 7.343 7.343 7.515 -0.172 RESID 123 (P): C 177.534 177.534 176.295 1.239 RESID 123 (P): CA 63.741 63.741 63.252 0.489 RESID 123 (P): CB 31.775 31.775 32.232 -0.457 RESID 124 (I): N 122.849 122.849 122.383 0.466 RESID 124 (I): C 176.283 176.283 174.721 1.562 RESID 124 (I): CA 58.730 58.730 58.137 0.593 RESID 124 (I): CB 37.233 37.233 38.480 -1.247 RESID 124 (I): H 8.169 8.169 8.587 -0.418 RESID 125 (P): C 176.868 176.868 177.494 -0.626 RESID 125 (P): CA 62.385 62.385 61.964 0.421 RESID 125 (P): CB 27.782 27.782 29.813 -2.031 RESID 126 (V): N 116.294 116.294 118.826 -2.532 RESID 126 (V): C 176.590 176.590 177.084 -0.494 RESID 126 (V): CA 65.363 65.363 65.979 -0.616 RESID 126 (V): CB 29.835 29.835 30.852 -1.016 RESID 126 (V): H 8.970 8.970 8.116 0.854 RESID 127 (G): N 106.447 106.447 108.212 -1.765 RESID 127 (G): C 174.703 174.703 175.621 -0.918 RESID 127 (G): CA 46.749 46.749 47.309 -0.561 RESID 127 (G): H 7.652 7.652 8.409 -0.757 RESID 128 (E): N 121.623 121.623 122.121 -0.498 RESID 128 (E): C 179.564 179.564 178.952 0.612 RESID 128 (E): CA 57.803 57.803 59.117 -1.314 RESID 128 (E): CB 28.431 28.431 29.445 -1.014 RESID 128 (E): H 7.487 7.487 7.513 -0.026 RESID 129 (I): N 121.512 121.512 120.330 1.182 RESID 129 (I): C 176.160 176.160 177.293 -1.133 RESID 129 (I): CA 64.812 64.812 65.011 -0.199 RESID 129 (I): CB 37.048 37.048 37.568 -0.520 RESID 129 (I): H 7.989 7.989 8.016 -0.027 RESID 130 (Y): N 117.173 117.173 119.441 -2.268 RESID 130 (Y): C 178.253 178.253 177.110 1.143 RESID 130 (Y): CA 55.781 55.781 59.849 -4.068 RESID 130 (Y): CB 35.821 35.821 37.795 -1.974 RESID 130 (Y): H 7.165 7.165 7.640 -0.475 RESID 131 (K): N 116.783 116.783 119.434 -2.651 RESID 131 (K): C 177.704 177.704 178.610 -0.906 RESID 131 (K): CA 59.987 59.987 59.738 0.249 RESID 131 (K): CB 31.065 31.065 32.166 -1.101 RESID 131 (K): H 7.893 7.893 7.812 0.081 RESID 132 (R): N 118.109 118.109 119.647 -1.538 RESID 132 (R): C 179.163 179.163 178.791 0.372 RESID 132 (R): CA 59.443 59.443 59.631 -0.188 RESID 132 (R): CB 28.311 28.311 30.020 -1.709 RESID 132 (R): H 7.444 7.444 7.781 -0.337 RESID 133 (W): N 122.208 122.208 118.543 3.665 RESID 133 (W): C 178.412 178.412 178.939 -0.527 RESID 133 (W): CA 57.982 57.982 58.874 -0.892 RESID 133 (W): CB 28.473 28.473 28.601 -0.128 RESID 133 (W): H 7.848 7.848 7.552 0.296 RESID 134 (I): N 119.377 119.377 120.032 -0.655 RESID 134 (I): C 178.229 178.229 178.293 -0.064 RESID 134 (I): CA 64.967 64.967 65.814 -0.847 RESID 134 (I): CB 36.899 36.899 37.501 -0.602 RESID 134 (I): H 8.366 8.366 7.927 0.439 RESID 135 (I): N 121.583 121.583 120.171 1.412 RESID 135 (I): C 178.458 178.458 178.109 0.349 RESID 135 (I): CA 65.759 65.759 65.568 0.191 RESID 135 (I): CB 36.560 36.560 37.622 -1.062 RESID 135 (I): H 8.721 8.721 8.161 0.560 RESID 136 (L): N 122.910 122.910 120.141 2.769 RESID 136 (L): C 180.667 180.667 179.495 1.172 RESID 136 (L): CA 58.390 58.390 58.226 0.164 RESID 136 (L): CB 40.278 40.278 40.583 -0.305 RESID 136 (L): H 8.195 8.195 8.332 -0.137 RESID 137 (G): N 108.295 108.295 107.142 1.153 RESID 137 (G): C 175.559 175.559 176.423 -0.864 RESID 137 (G): CA 47.061 47.061 47.137 -0.076 RESID 137 (G): H 8.105 8.105 8.035 0.070 RESID 138 (L): N 123.082 123.082 122.595 0.487 RESID 138 (L): C 178.850 178.850 178.682 0.168 RESID 138 (L): CA 57.568 57.568 57.776 -0.208 RESID 138 (L): CB 40.986 40.986 41.560 -0.575 RESID 138 (L): H 9.333 9.333 8.348 0.985 RESID 139 (N): N 117.938 117.938 117.669 0.269 RESID 139 (N): C 177.742 177.742 177.550 0.192 RESID 139 (N): CA 56.583 56.583 56.341 0.242 RESID 139 (N): CB 38.574 38.574 38.174 0.400 RESID 139 (N): H 8.607 8.607 8.364 0.244 RESID 140 (K): N 119.634 119.634 119.987 -0.353 RESID 140 (K): C 178.941 178.941 179.222 -0.281 RESID 140 (K): CA 59.532 59.532 59.512 0.020 RESID 140 (K): CB 31.590 31.590 32.434 -0.844 RESID 140 (K): H 7.489 7.489 7.591 -0.102 RESID 141 (I): N 120.495 120.495 120.295 0.200 RESID 141 (I): C 178.242 178.242 177.813 0.429 RESID 141 (I): CA 64.715 64.715 65.483 -0.768 RESID 141 (I): CB 37.361 37.361 37.930 -0.569 RESID 141 (I): H 7.820 7.820 7.976 -0.156 RESID 142 (V): N 118.963 118.963 118.599 0.364 RESID 142 (V): C 178.837 178.837 177.958 0.879 RESID 142 (V): CA 65.102 65.102 65.951 -0.849 RESID 142 (V): CB 30.802 30.802 31.329 -0.527 RESID 142 (V): H 8.420 8.420 8.213 0.207 RESID 143 (R): N 118.110 118.110 118.810 -0.700 RESID 143 (R): C 177.905 177.905 178.459 -0.554 RESID 143 (R): CA 58.020 58.020 58.751 -0.731 RESID 143 (R): CB 29.103 29.103 30.373 -1.270 RESID 143 (R): H 7.513 7.513 8.077 -0.564 RESID 144 (M): N 118.063 118.063 117.235 0.828 RESID 144 (M): CA 57.002 57.002 57.886 -0.884 RESID 144 (M): CB 31.937 31.937 33.370 -1.433 RESID 144 (M): H 7.708 7.708 7.620 0.088 RESID 150 (I): C 175.950 175.950 177.468 -1.518 RESID 150 (I): CA 54.937 54.937 61.920 -6.983 RESID 151 (L): N 121.739 121.739 121.366 0.373 RESID 151 (L): C 179.081 179.081 177.436 1.645 RESID 151 (L): CA 57.887 57.887 57.691 0.196 RESID 151 (L): CB 40.276 40.276 42.200 -1.924 RESID 151 (L): H 8.088 8.088 7.781 0.307 RESID 152 (D): N 116.919 116.919 116.737 0.182 RESID 152 (D): CA 54.733 54.733 53.251 1.482 RESID 152 (D): CB 37.577 37.577 41.231 -3.654 RESID 152 (D): H 8.280 8.280 8.259 0.021 RESID 154 (R): C 175.767 175.767 175.211 0.556 RESID 154 (R): CA 53.765 53.765 54.414 -0.649 RESID 154 (R): CB 31.828 31.828 33.473 -1.645 RESID 155 (Q): N 127.597 127.597 126.202 1.395 RESID 155 (Q): C 177.138 177.138 175.283 1.855 RESID 155 (Q): CA 55.402 55.402 55.965 -0.562 RESID 155 (Q): CB 26.369 26.369 29.527 -3.158 RESID 155 (Q): H 7.702 7.702 7.791 -0.089 RESID 156 (G): N 116.971 116.971 112.683 4.288 RESID 156 (G): C 173.487 173.487 175.023 -1.536 RESID 156 (G): CA 44.620 44.620 43.044 1.575 RESID 156 (G): H 9.766 9.766 8.501 1.265 RESID 157 (P): C 177.024 177.024 176.990 0.034 RESID 157 (P): CA 65.236 65.236 64.683 0.553 RESID 158 (K): N 115.398 115.398 114.090 1.308 RESID 158 (K): C 175.647 175.647 175.814 -0.167 RESID 158 (K): CA 53.552 53.552 55.001 -1.449 RESID 158 (K): CB 31.288 31.288 32.874 -1.586 RESID 158 (K): H 8.449 8.449 7.931 0.518 RESID 159 (E): N 126.015 126.015 123.209 2.806 RESID 159 (E): C 174.613 174.613 174.894 -0.281 RESID 159 (E): CA 53.094 53.094 53.688 -0.594 RESID 159 (E): CB 30.960 30.960 29.399 1.560 RESID 159 (E): H 6.965 6.965 7.577 -0.612 RESID 160 (P): C 177.549 177.549 177.261 0.288 RESID 160 (P): CA 62.981 62.981 63.198 -0.217 RESID 160 (P): CB 31.569 31.569 32.194 -0.625 RESID 161 (F): N 128.330 128.330 125.474 2.856 RESID 161 (F): C 176.802 176.802 177.203 -0.401 RESID 161 (F): CA 62.509 62.509 62.288 0.221 RESID 161 (F): CB 38.425 38.425 39.739 -1.313 RESID 161 (F): H 9.365 9.365 9.150 0.215 RESID 162 (R): N 115.935 115.935 118.873 -2.938 RESID 162 (R): C 177.306 177.306 177.334 -0.028 RESID 162 (R): CA 59.309 59.309 59.422 -0.113 RESID 162 (R): CB 28.973 28.973 29.614 -0.641 RESID 162 (R): H 8.955 8.955 8.507 0.448 RESID 163 (D): N 119.341 119.341 119.547 -0.206 RESID 163 (D): C 178.200 178.200 178.196 0.004 RESID 163 (D): CA 56.673 56.673 57.054 -0.381 RESID 163 (D): CB 39.404 39.404 40.487 -1.083 RESID 163 (D): H 6.915 6.915 7.713 -0.798 RESID 164 (Y): N 124.517 124.517 122.129 2.388 RESID 164 (Y): C 176.010 176.010 176.872 -0.862 RESID 164 (Y): CA 59.022 59.022 61.418 -2.396 RESID 164 (Y): CB 37.334 37.334 38.064 -0.730 RESID 164 (Y): H 7.449 7.449 7.601 -0.152 RESID 165 (V): N 120.308 120.308 119.081 1.227 RESID 165 (V): C 177.809 177.809 177.849 -0.040 RESID 165 (V): CA 66.119 66.119 66.916 -0.797 RESID 165 (V): CB 30.516 30.516 30.784 -0.268 RESID 165 (V): H 8.233 8.233 7.953 0.280 RESID 166 (D): N 118.556 118.556 119.041 -0.485 RESID 166 (D): C 178.967 178.967 178.658 0.309 RESID 166 (D): CA 57.397 57.397 57.387 0.010 RESID 166 (D): CB 40.402 40.402 40.680 -0.278 RESID 166 (D): H 7.477 7.477 7.751 -0.274 RESID 167 (R): N 119.305 119.305 119.099 0.206 RESID 167 (R): C 179.130 179.130 178.724 0.406 RESID 167 (R): CA 59.632 59.632 58.534 1.098 RESID 167 (R): CB 29.301 29.301 29.555 -0.254 RESID 167 (R): H 7.763 7.763 7.938 -0.175 RESID 168 (F): N 124.615 124.615 121.613 3.002 RESID 168 (F): CA 61.879 61.879 61.849 0.031 RESID 168 (F): H 8.964 8.964 8.601 0.363 RESID 193 (N): C 175.073 175.073 173.974 1.099 RESID 193 (N): CA 52.412 52.412 52.608 -0.196 RESID 193 (N): CB 37.527 37.527 39.620 -2.094 RESID 194 (A): N 124.930 124.930 121.951 2.979 RESID 194 (A): C 175.707 175.707 176.990 -1.283 RESID 194 (A): CA 51.299 51.299 51.969 -0.671 RESID 194 (A): CB 17.885 17.885 19.683 -1.798 RESID 194 (A): H 7.170 7.170 7.393 -0.223 RESID 195 (N): N 119.594 119.594 119.702 -0.108 RESID 195 (N): C 172.979 172.979 175.341 -2.362 RESID 195 (N): CA 50.967 50.967 52.113 -1.146 RESID 195 (N): CB 34.808 34.808 37.526 -2.717 RESID 195 (N): H 8.983 8.983 8.379 0.604 RESID 196 (P): C 178.957 178.957 178.189 0.768 RESID 196 (P): CA 66.313 66.313 66.065 0.248 RESID 196 (P): CB 31.188 31.188 31.806 -0.618 RESID 197 (D): N 115.874 115.874 117.594 -1.720 RESID 197 (D): C 179.114 179.114 178.222 0.892 RESID 197 (D): CA 56.882 56.882 56.568 0.314 RESID 197 (D): CB 40.320 40.320 40.608 -0.288 RESID 197 (D): H 7.625 7.625 9.060 -1.435 RESID 198 (C): N 116.924 116.924 119.432 -2.508 RESID 198 (C): C 176.465 176.465 176.066 0.399 RESID 198 (C): CA 63.169 63.169 61.800 1.369 RESID 198 (C): CB 27.167 27.167 28.220 -1.053 RESID 198 (C): H 8.464 8.464 8.176 0.288 RESID 199 (K): N 122.133 122.133 120.587 1.546 RESID 199 (K): C 178.115 178.115 178.273 -0.158 RESID 199 (K): CA 60.964 60.964 60.161 0.803 RESID 199 (K): CB 31.361 31.361 32.230 -0.869 RESID 199 (K): H 9.412 9.412 8.448 0.964 RESID 200 (T): N 113.262 113.262 115.054 -1.792 RESID 200 (T): C 176.415 176.415 176.422 -0.007 RESID 200 (T): CA 66.219 66.219 66.432 -0.213 RESID 200 (T): CB 68.297 68.297 68.468 -0.171 RESID 200 (T): H 7.494 7.494 7.601 -0.107 RESID 201 (I): N 122.732 122.732 120.352 2.380 RESID 201 (I): C 178.415 178.415 177.945 0.470 RESID 201 (I): CA 63.967 63.967 64.287 -0.320 RESID 201 (I): CB 37.242 37.242 37.779 -0.537 RESID 201 (I): H 6.728 6.728 7.099 -0.371 RESID 202 (L): N 119.251 119.251 120.370 -1.119 RESID 202 (L): C 180.658 180.658 179.053 1.605 RESID 202 (L): CA 57.064 57.064 57.688 -0.624 RESID 202 (L): CB 40.987 40.987 41.420 -0.433 RESID 202 (L): H 8.385 8.385 8.458 -0.073 RESID 203 (K): N 119.240 119.240 119.323 -0.083 RESID 203 (K): C 178.347 178.347 176.957 1.390 RESID 203 (K): CA 58.297 58.297 57.298 0.999 RESID 203 (K): CB 30.704 30.704 32.154 -1.450 RESID 203 (K): H 8.395 8.395 8.443 -0.048 RESID 204 (A): N 120.584 120.584 120.978 -0.394 RESID 204 (A): C 178.811 178.811 177.589 1.222 RESID 204 (A): CA 52.939 52.939 51.728 1.211 RESID 204 (A): CB 17.462 17.462 19.225 -1.763 RESID 204 (A): H 7.115 7.115 7.405 -0.290 RESID 205 (L): N 118.684 118.684 120.097 -1.413 RESID 205 (L): C 178.468 178.468 177.805 0.663 RESID 205 (L): CA 55.890 55.890 54.045 1.845 RESID 205 (L): CB 41.404 41.404 42.792 -1.389 RESID 205 (L): H 7.352 7.352 7.185 0.167 RESID 206 (G): N 104.984 104.984 107.531 -2.547 RESID 206 (G): C 171.732 171.732 174.625 -2.893 RESID 206 (G): CA 43.912 43.912 44.180 -0.268 RESID 206 (G): H 7.381 7.381 8.408 -1.027 RESID 207 (P): C 178.227 178.227 177.667 0.560 RESID 207 (P): CA 63.017 63.017 63.825 -0.808 RESID 207 (P): CB 30.945 30.945 32.035 -1.090 RESID 208 (G): N 110.320 110.320 106.516 3.804 RESID 208 (G): C 174.622 174.622 173.528 1.094 RESID 208 (G): CA 44.911 44.911 44.428 0.483 RESID 208 (G): H 8.686 8.686 8.293 0.393 RESID 209 (A): N 123.707 123.707 125.773 -2.066 RESID 209 (A): C 177.737 177.737 177.631 0.106 RESID 209 (A): CA 52.003 52.003 52.354 -0.351 RESID 209 (A): CB 18.744 18.744 19.420 -0.676 RESID 209 (A): H 7.150 7.150 7.799 -0.649 RESID 210 (T): N 113.619 113.619 115.992 -2.373 RESID 210 (T): C 175.876 175.876 176.363 -0.487 RESID 210 (T): CA 60.024 60.024 60.694 -0.670 RESID 210 (T): CB 70.901 70.901 70.643 0.258 RESID 210 (T): H 8.527 8.527 8.007 0.520 RESID 211 (L): N 122.955 122.955 123.736 -0.781 RESID 211 (L): C 179.156 179.156 178.790 0.366 RESID 211 (L): CA 57.708 57.708 58.585 -0.877 RESID 211 (L): CB 40.105 40.105 41.470 -1.365 RESID 211 (L): H 8.744 8.744 8.687 0.057 RESID 212 (E): N 117.895 117.895 118.057 -0.162 RESID 212 (E): C 179.562 179.562 178.729 0.833 RESID 212 (E): CA 59.890 59.890 59.205 0.686 RESID 212 (E): CB 28.175 28.175 28.696 -0.521 RESID 212 (E): H 8.475 8.475 8.788 -0.313 RESID 213 (E): N 120.952 120.952 120.888 0.064 RESID 213 (E): C 180.145 180.145 178.922 1.223 RESID 213 (E): CA 58.972 58.972 58.996 -0.024 RESID 213 (E): CB 28.702 28.702 29.519 -0.817 RESID 213 (E): H 7.697 7.697 7.479 0.218 RESID 214 (M): N 120.336 120.336 118.667 1.669 RESID 214 (M): C 177.479 177.479 178.754 -1.275 RESID 214 (M): CA 59.799 59.799 59.800 -0.001 RESID 214 (M): CB 32.189 32.189 32.740 -0.551 RESID 214 (M): H 8.425 8.425 8.317 0.108 RESID 215 (M): N 117.288 117.288 117.733 -0.445 RESID 215 (M): C 179.727 179.727 178.615 1.112 RESID 215 (M): CA 58.940 58.940 59.786 -0.846 RESID 215 (M): CB 31.779 31.779 32.414 -0.635 RESID 215 (M): H 8.724 8.724 8.481 0.243 RESID 216 (T): N 117.071 117.071 115.902 1.169 RESID 216 (T): C 176.723 176.723 177.176 -0.453 RESID 216 (T): CA 66.075 66.075 66.387 -0.312 RESID 216 (T): CB 68.086 68.086 68.454 -0.368 RESID 216 (T): H 8.249 8.249 7.948 0.301 RESID 217 (A): N 123.326 123.326 124.570 -1.244 RESID 217 (A): C 179.598 179.598 178.496 1.102 RESID 217 (A): CA 54.428 54.428 54.526 -0.098 RESID 217 (A): CB 18.026 18.026 18.480 -0.454 RESID 217 (A): H 7.888 7.888 8.124 -0.236 RESID 218 (C): N 111.345 111.345 116.302 -4.957 RESID 218 (C): C 175.569 175.569 173.970 1.599 RESID 218 (C): CA 59.945 59.945 58.209 1.736 RESID 218 (C): CB 27.627 27.627 28.273 -0.645 RESID 218 (C): H 7.323 7.323 7.715 -0.392 RESID 219 (Q): N 122.489 122.489 121.467 1.022 RESID 219 (Q): C 176.515 176.515 176.317 0.198 RESID 219 (Q): CA 57.867 57.867 57.270 0.597 RESID 219 (Q): CB 27.685 27.685 28.927 -1.242 RESID 219 (Q): H 7.449 7.449 7.420 0.029 RESID 220 (G): N 109.961 109.961 113.296 -3.335 RESID 220 (G): C 174.537 174.537 173.841 0.696 RESID 220 (G): CA 44.908 44.908 45.392 -0.484 RESID 220 (G): H 8.537 8.537 8.644 -0.107 N HA C CA CB H RESID 3 (V): -3.163 ----- 0.318 -0.555 -2.642 -0.077 RESID 4 (Q): -2.201 ----- 1.341 0.043 -0.711 -0.170 RESID 5 (N): 1.823 ----- -0.333 -3.167 -1.536 -0.029 RESID 6 (L): -3.818 ----- 0.528 0.188 0.070 -0.503 RESID 7 (Q): -1.687 ----- -0.408 0.050 -1.335 -1.323 RESID 8 (G): 2.426 ----- 0.173 -0.016 ----- 0.400 RESID 9 (Q): 1.098 ----- -0.355 -1.198 -0.425 -0.178 RESID 10 (M): -1.368 ----- -0.659 -0.029 -0.473 -0.228 RESID 11 (V): 1.617 ----- -0.344 0.323 -0.628 0.099 RESID 12 (H): 2.576 ----- ----- 2.784 1.257 1.065 RESID 13 (Q): 2.091 ----- -0.919 -0.744 0.919 -0.291 RESID 14 (A): -1.829 ----- 0.143 -0.571 -1.541 -0.111 RESID 15 (I): -0.074 ----- -1.904 -0.246 -0.426 -0.240 RESID 16 (S): 0.564 ----- -0.177 -1.746 -0.584 -0.032 RESID 17 (P): ----- ----- 1.028 -0.249 -0.577 ----- RESID 18 (R): 0.094 ----- 0.988 -0.709 -0.307 -0.764 RESID 19 (T): 1.403 ----- -0.867 -0.585 -0.781 0.302 RESID 20 (L): -0.687 ----- -0.737 -0.263 -1.236 -0.576 RESID 21 (N): -1.350 ----- -0.202 -0.353 -0.176 0.168 RESID 22 (A): -1.224 ----- ----- -0.694 -0.779 -0.343 RESID 23 (W): ----- ----- -2.207 -2.116 ----- ----- RESID 24 (V): 0.242 ----- 0.171 0.139 -0.001 0.101 RESID 25 (K): -3.426 ----- -0.126 -1.109 -1.686 0.080 RESID 26 (V): ----- ----- -0.639 -1.278 ----- ----- RESID 27 (V): 1.110 ----- 1.391 -0.871 ----- -0.200 RESID 28 (E): 1.258 ----- -0.570 -0.455 -0.547 0.618 RESID 29 (E): -2.114 ----- -0.336 -0.021 -0.337 -0.007 RESID 30 (K): -4.066 ----- 1.026 0.950 1.562 0.009 RESID 31 (A): 0.040 ----- -2.944 -1.891 -1.561 0.471 RESID 32 (F): -0.300 ----- 0.364 2.949 -1.087 0.071 RESID 33 (S): -5.120 ----- -1.165 -1.417 -0.138 -0.310 RESID 34 (P): ----- ----- 0.079 0.266 -0.994 ----- RESID 35 (E): -0.141 ----- -1.319 -0.744 -0.161 -0.133 RESID 36 (V): -2.566 ----- -0.693 -1.766 -0.733 0.245 RESID 37 (I): -0.740 ----- 0.482 0.045 -1.479 -0.098 RESID 38 (P): ----- ----- 1.167 -0.988 -1.962 ----- RESID 39 (M): -0.688 ----- -0.984 0.050 -0.592 -0.551 RESID 40 (F): 0.250 ----- 1.598 -0.015 -1.383 -0.120 RESID 41 (S): -0.786 ----- -0.710 0.661 ----- 0.215 RESID 42 (A): -2.976 ----- 0.165 -0.446 -1.203 0.117 RESID 43 (L): ----- ----- -1.445 -1.198 ----- ----- RESID 44 (S): -2.262 ----- 0.347 -0.146 0.409 -0.497 RESID 45 (E): 3.257 ----- 1.076 0.256 -1.141 -0.109 RESID 46 (G): 4.615 ----- 0.057 0.507 ----- 0.782 RESID 47 (A): -4.577 ----- 1.201 0.670 -0.131 -0.075 RESID 48 (T): -6.744 ----- 0.071 -0.879 0.624 0.626 RESID 49 (P): ----- ----- -1.693 0.415 -1.925 ----- RESID 50 (Q): -0.725 ----- 1.072 0.474 -0.257 0.359 RESID 51 (D): 0.469 ----- -0.774 0.010 0.147 0.312 RESID 52 (L): 1.013 ----- 0.085 -0.260 -2.421 -0.312 RESID 53 (N): 0.882 ----- 0.664 0.182 -0.620 0.155 RESID 54 (T): 1.864 ----- 0.256 0.092 -0.932 0.379 RESID 55 (M): 0.328 ----- 0.637 2.342 0.286 -0.112 RESID 56 (L): 1.158 ----- -0.506 -0.263 -1.388 0.435 RESID 57 (N): -1.253 ----- -0.802 -1.630 -1.032 -0.251 RESID 58 (T): -2.324 ----- -1.046 -1.195 -0.044 -0.352 RESID 59 (V): 4.818 ----- -0.434 2.228 -1.258 -0.234 RESID 60 (G): 2.634 ----- -0.802 -2.358 ----- 0.654 RESID 61 (G): 1.075 ----- -1.402 -0.977 ----- -0.048 RESID 62 (H): -3.776 ----- ----- -0.178 0.505 0.642 RESID 63 (Q): -4.136 ----- 1.734 0.807 -1.078 0.351 RESID 64 (A): -0.728 ----- 1.475 0.165 -0.840 0.225 RESID 65 (A): 2.022 ----- -0.080 -0.474 -0.964 -0.140 RESID 66 (M): -1.914 ----- 0.411 -0.974 -1.531 -0.221 RESID 67 (Q): 1.483 ----- 0.107 -0.399 -1.175 -0.034 RESID 68 (M): -0.872 ----- 1.327 0.491 -0.635 -0.089 RESID 69 (L): 3.484 ----- -0.397 0.541 -0.466 -0.099 RESID 70 (K): -0.777 ----- 0.275 -0.720 -1.496 -0.041 RESID 71 (E): 0.919 ----- 0.205 -0.306 -1.192 0.202 RESID 72 (T): 0.212 ----- -0.460 -0.317 -0.713 0.076 RESID 73 (I): 0.097 ----- -0.840 -0.156 -0.864 -0.327 RESID 74 (N): -0.739 ----- 1.071 -0.443 -0.655 -0.450 RESID 75 (E): 1.200 ----- 0.856 -0.367 -1.036 -0.008 RESID 76 (E): 1.707 ----- 0.939 -0.594 -2.035 -0.029 RESID 77 (A): 3.028 ----- -0.666 -0.464 -1.297 0.372 RESID 78 (A): -1.020 ----- 1.486 -0.327 -1.628 -0.213 RESID 79 (E): 2.848 ----- -0.166 -0.582 -1.182 0.020 RESID 80 (W): -1.379 ----- 1.997 0.590 -0.956 -0.404 RESID 81 (D): 1.946 ----- 0.295 0.507 -0.682 -0.175 RESID 82 (R): 1.488 ----- 0.018 0.992 -0.263 0.375 RESID 83 (L): -0.864 ----- -1.143 -1.327 -1.037 -0.289 RESID 84 (H): 1.662 ----- ----- -0.066 -2.677 -0.163 RESID 85 (P): ----- ----- 0.255 0.014 -1.385 ----- RESID 86 (V): -0.836 ----- 1.273 -1.121 0.047 -0.044 RESID 87 (H): -0.268 ----- ----- -0.389 -2.112 0.221 RESID 88 (A): -2.495 ----- 0.017 -0.395 -0.912 0.243 RESID 89 (G): 1.350 ----- -1.955 0.017 ----- 0.757 RESID 90 (P): ----- ----- 0.793 -0.109 -1.142 ----- RESID 91 (I): 0.178 ----- -0.364 -0.022 -0.203 0.033 RESID 92 (A): 0.086 ----- -1.899 -0.858 -1.459 -0.108 RESID 93 (P): ----- ----- 0.995 -0.922 -1.245 ----- RESID 94 (G): 8.380 ----- 0.470 0.057 ----- 0.517 RESID 95 (Q): 1.556 ----- 0.250 -0.268 -1.718 0.003 RESID 96 (M): 1.126 ----- 1.055 0.526 -1.335 -0.010 RESID 97 (R): -0.361 ----- -0.989 -1.474 -1.518 0.307 RESID 98 (E): -0.124 ----- -0.286 -1.350 -0.959 -0.030 RESID 99 (P): ----- ----- 1.092 0.199 ----- ----- RESID 100 (R): -0.071 ----- 0.483 -1.353 -2.228 1.187 RESID 101 (G): 8.538 ----- 0.041 0.438 ----- 2.269 RESID 102 (S): -0.871 ----- 0.871 -0.902 -1.159 0.715 RESID 103 (D): 0.412 ----- 1.777 -0.728 0.259 -0.073 RESID 104 (I): 7.086 ----- -3.812 1.253 -1.702 -0.070 RESID 105 (A): -5.673 ----- -0.329 -1.471 -1.554 -0.647 RESID 106 (G): -4.320 ----- -1.764 -0.812 ----- -0.367 RESID 107 (T): -1.416 ----- 1.399 -1.369 -0.767 0.216 RESID 108 (T): -9.350 ----- 0.052 -1.924 -0.905 -0.564 RESID 109 (S): -3.564 ----- 0.743 -2.838 -0.057 -0.639 RESID 110 (T): -2.475 ----- 0.338 -1.776 -0.392 0.609 RESID 111 (L): -2.471 ----- -0.491 -0.731 -1.381 -0.001 RESID 112 (Q): -2.041 ----- 1.235 -0.362 -0.625 -0.695 RESID 113 (E): 1.662 ----- -1.180 -0.824 -0.631 -0.944 RESID 114 (Q): -1.172 ----- -0.411 0.123 -2.002 -0.219 RESID 115 (I): -1.610 ----- 1.373 0.159 -0.326 -0.095 RESID 116 (G): 3.037 ----- 0.491 -0.072 ----- -0.027 RESID 117 (W): 0.906 ----- 0.649 3.028 -2.615 0.416 RESID 118 (M): -1.247 ----- 0.012 1.384 1.301 0.066 RESID 119 (T): -3.436 ----- -0.756 -1.043 0.136 0.017 RESID 120 (H): 0.208 ----- ----- 0.353 -3.043 -0.555 RESID 121 (N): 0.430 ----- -0.449 -1.084 0.652 -0.172 RESID 123 (P): ----- ----- 1.239 0.489 -0.457 ----- RESID 124 (I): 0.466 ----- 1.562 0.593 -1.247 -0.418 RESID 125 (P): ----- ----- -0.626 0.421 -2.031 ----- RESID 126 (V): -2.532 ----- -0.494 -0.616 -1.016 0.854 RESID 127 (G): -1.765 ----- -0.918 -0.561 ----- -0.757 RESID 128 (E): -0.498 ----- 0.612 -1.314 -1.014 -0.026 RESID 129 (I): 1.182 ----- -1.133 -0.199 -0.520 -0.027 RESID 130 (Y): -2.268 ----- 1.143 -4.068 -1.974 -0.475 RESID 131 (K): -2.651 ----- -0.906 0.249 -1.101 0.081 RESID 132 (R): -1.538 ----- 0.372 -0.188 -1.709 -0.337 RESID 133 (W): 3.665 ----- -0.527 -0.892 -0.128 0.296 RESID 134 (I): -0.655 ----- -0.064 -0.847 -0.602 0.439 RESID 135 (I): 1.412 ----- 0.349 0.191 -1.062 0.560 RESID 136 (L): 2.769 ----- 1.172 0.164 -0.305 -0.137 RESID 137 (G): 1.153 ----- -0.864 -0.076 ----- 0.070 RESID 138 (L): 0.487 ----- 0.168 -0.208 -0.575 0.985 RESID 139 (N): 0.269 ----- 0.192 0.242 0.400 0.244 RESID 140 (K): -0.353 ----- -0.281 0.020 -0.844 -0.102 RESID 141 (I): 0.200 ----- 0.429 -0.768 -0.569 -0.156 RESID 142 (V): 0.364 ----- 0.879 -0.849 -0.527 0.207 RESID 143 (R): -0.700 ----- -0.554 -0.731 -1.270 -0.564 RESID 144 (M): 0.828 ----- ----- -0.884 -1.433 0.088 RESID 150 (I): ----- ----- -1.518 -6.983 ----- ----- RESID 151 (L): 0.373 ----- 1.645 0.196 -1.924 0.307 RESID 152 (D): 0.182 ----- ----- 1.482 -3.654 0.021 RESID 154 (R): ----- ----- 0.556 -0.649 -1.645 ----- RESID 155 (Q): 1.395 ----- 1.855 -0.562 -3.158 -0.089 RESID 156 (G): 4.288 ----- -1.536 1.575 ----- 1.265 RESID 157 (P): ----- ----- 0.034 0.553 ----- ----- RESID 158 (K): 1.308 ----- -0.167 -1.449 -1.586 0.518 RESID 159 (E): 2.806 ----- -0.281 -0.594 1.560 -0.612 RESID 160 (P): ----- ----- 0.288 -0.217 -0.625 ----- RESID 161 (F): 2.856 ----- -0.401 0.221 -1.313 0.215 RESID 162 (R): -2.938 ----- -0.028 -0.113 -0.641 0.448 RESID 163 (D): -0.206 ----- 0.004 -0.381 -1.083 -0.798 RESID 164 (Y): 2.388 ----- -0.862 -2.396 -0.730 -0.152 RESID 165 (V): 1.227 ----- -0.040 -0.797 -0.268 0.280 RESID 166 (D): -0.485 ----- 0.309 0.010 -0.278 -0.274 RESID 167 (R): 0.206 ----- 0.406 1.098 -0.254 -0.175 RESID 168 (F): 3.002 ----- ----- 0.031 ----- 0.363 RESID 193 (N): ----- ----- 1.099 -0.196 -2.094 ----- RESID 194 (A): 2.979 ----- -1.283 -0.671 -1.798 -0.223 RESID 195 (N): -0.108 ----- -2.362 -1.146 -2.717 0.604 RESID 196 (P): ----- ----- 0.768 0.248 -0.618 ----- RESID 197 (D): -1.720 ----- 0.892 0.314 -0.288 -1.435 RESID 198 (C): -2.508 ----- 0.399 1.369 -1.053 0.288 RESID 199 (K): 1.546 ----- -0.158 0.803 -0.869 0.964 RESID 200 (T): -1.792 ----- -0.007 -0.213 -0.171 -0.107 RESID 201 (I): 2.380 ----- 0.470 -0.320 -0.537 -0.371 RESID 202 (L): -1.119 ----- 1.605 -0.624 -0.433 -0.073 RESID 203 (K): -0.083 ----- 1.390 0.999 -1.450 -0.048 RESID 204 (A): -0.394 ----- 1.222 1.211 -1.763 -0.290 RESID 205 (L): -1.413 ----- 0.663 1.845 -1.389 0.167 RESID 206 (G): -2.547 ----- -2.893 -0.268 ----- -1.027 RESID 207 (P): ----- ----- 0.560 -0.808 -1.090 ----- RESID 208 (G): 3.804 ----- 1.094 0.483 ----- 0.393 RESID 209 (A): -2.066 ----- 0.106 -0.351 -0.676 -0.649 RESID 210 (T): -2.373 ----- -0.487 -0.670 0.258 0.520 RESID 211 (L): -0.781 ----- 0.366 -0.877 -1.365 0.057 RESID 212 (E): -0.162 ----- 0.833 0.686 -0.521 -0.313 RESID 213 (E): 0.064 ----- 1.223 -0.024 -0.817 0.218 RESID 214 (M): 1.669 ----- -1.275 -0.001 -0.551 0.108 RESID 215 (M): -0.445 ----- 1.112 -0.846 -0.635 0.243 RESID 216 (T): 1.169 ----- -0.453 -0.312 -0.368 0.301 RESID 217 (A): -1.244 ----- 1.102 -0.098 -0.454 -0.236 RESID 218 (C): -4.957 ----- 1.599 1.736 -0.645 -0.392 RESID 219 (Q): 1.022 ----- 0.198 0.597 -1.242 0.029 RESID 220 (G): -3.335 ----- 0.696 -0.484 ----- -0.107 DATA CS_STAT_INFO N RMS: 2.465 ppm Count: 168 Average Difference: 0.099 +/- 2.470 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.003 ppm Count: 179 Average Difference: -0.047 +/- 1.005 ppm DATA CS_STAT_INFO CA RMS: 1.132 ppm Count: 188 Average Difference: 0.290 +/- 1.097 ppm DATA CS_STAT_INFO CB RMS: 1.267 ppm Count: 164 Average Difference: 0.914 +/- 0.881 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 168 Average Difference: -0.016 +/- 0.465 ppm ############################################################################ For conformer 73: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 116.852 4.945 RESID 2 (I): C 175.076 175.076 174.589 0.487 RESID 2 (I): CA 60.065 60.065 59.588 0.477 RESID 2 (I): CB 36.922 36.922 41.189 -4.267 RESID 2 (I): H 8.833 8.833 7.904 0.929 RESID 3 (V): N 123.386 123.386 123.106 0.280 RESID 3 (V): C 173.600 173.600 173.912 -0.312 RESID 3 (V): CA 58.889 58.889 60.386 -1.497 RESID 3 (V): CB 34.329 34.329 36.252 -1.923 RESID 3 (V): H 8.866 8.866 9.050 -0.184 RESID 4 (Q): N 122.509 122.509 121.853 0.656 RESID 4 (Q): C 176.878 176.878 175.301 1.577 RESID 4 (Q): CA 54.598 54.598 54.119 0.479 RESID 4 (Q): CB 29.830 29.830 29.689 0.141 RESID 4 (Q): H 8.295 8.295 8.420 -0.125 RESID 5 (N): N 124.919 124.919 121.322 3.597 RESID 5 (N): C 177.265 177.265 177.393 -0.128 RESID 5 (N): CA 50.735 50.735 53.504 -2.769 RESID 5 (N): CB 38.044 38.044 39.748 -1.704 RESID 5 (N): H 8.826 8.826 8.858 -0.032 RESID 6 (L): N 119.054 119.054 122.499 -3.445 RESID 6 (L): C 178.117 178.117 177.813 0.304 RESID 6 (L): CA 57.091 57.091 56.888 0.203 RESID 6 (L): CB 40.486 40.486 40.497 -0.011 RESID 6 (L): H 8.122 8.122 8.559 -0.437 RESID 7 (Q): N 116.418 116.418 118.743 -2.325 RESID 7 (Q): C 176.219 176.219 176.577 -0.358 RESID 7 (Q): CA 55.744 55.744 55.510 0.234 RESID 7 (Q): CB 27.704 27.704 29.423 -1.719 RESID 7 (Q): H 7.508 7.508 8.786 -1.278 RESID 8 (G): N 108.195 108.195 107.758 0.437 RESID 8 (G): C 174.173 174.173 174.128 0.045 RESID 8 (G): CA 44.989 44.989 44.872 0.117 RESID 8 (G): H 8.030 8.030 7.789 0.241 RESID 9 (Q): N 120.479 120.479 120.117 0.362 RESID 9 (Q): C 175.131 175.131 175.679 -0.548 RESID 9 (Q): CA 53.889 53.889 55.154 -1.265 RESID 9 (Q): CB 28.735 28.735 29.682 -0.947 RESID 9 (Q): H 7.856 7.856 7.754 0.102 RESID 10 (M): N 121.290 121.290 122.330 -1.040 RESID 10 (M): C 175.928 175.928 176.568 -0.640 RESID 10 (M): CA 53.759 53.759 53.539 0.220 RESID 10 (M): CB 30.347 30.347 30.823 -0.475 RESID 10 (M): H 8.403 8.403 8.603 -0.200 RESID 11 (V): N 120.364 120.364 115.568 4.796 RESID 11 (V): C 174.208 174.208 173.880 0.328 RESID 11 (V): CA 59.235 59.235 58.524 0.711 RESID 11 (V): CB 34.606 34.606 35.714 -1.108 RESID 11 (V): H 9.036 9.036 8.841 0.195 RESID 12 (H): N 121.877 121.877 122.126 -0.249 RESID 12 (H): CA 56.827 56.827 56.536 0.291 RESID 12 (H): CB 31.713 31.713 30.828 0.885 RESID 12 (H): H 8.642 8.642 8.669 -0.027 RESID 13 (Q): N 126.102 126.102 126.794 -0.692 RESID 13 (Q): C 173.703 173.703 174.345 -0.642 RESID 13 (Q): CA 53.626 53.626 54.344 -0.718 RESID 13 (Q): CB 31.524 31.524 30.865 0.659 RESID 13 (Q): H 7.905 7.905 7.937 -0.032 RESID 14 (A): N 125.798 125.798 126.932 -1.134 RESID 14 (A): C 178.115 178.115 177.935 0.180 RESID 14 (A): CA 51.739 51.739 52.322 -0.583 RESID 14 (A): CB 18.009 18.009 19.689 -1.680 RESID 14 (A): H 8.248 8.248 8.410 -0.162 RESID 15 (I): N 121.853 121.853 123.105 -1.252 RESID 15 (I): C 174.670 174.670 176.343 -1.673 RESID 15 (I): CA 61.604 61.604 62.089 -0.485 RESID 15 (I): CB 37.613 37.613 38.158 -0.545 RESID 15 (I): H 8.207 8.207 8.434 -0.227 RESID 16 (S): N 123.681 123.681 123.034 0.647 RESID 16 (S): C 174.298 174.298 174.310 -0.012 RESID 16 (S): CA 55.823 55.823 58.004 -2.181 RESID 16 (S): CB 63.057 63.057 63.516 -0.459 RESID 16 (S): H 8.391 8.391 8.225 0.166 RESID 17 (P): C 178.827 178.827 178.283 0.544 RESID 17 (P): CA 65.038 65.038 65.615 -0.577 RESID 17 (P): CB 31.142 31.142 31.858 -0.716 RESID 18 (R): N 116.467 116.467 116.866 -0.399 RESID 18 (R): C 179.351 179.351 178.341 1.010 RESID 18 (R): CA 58.853 58.853 59.992 -1.139 RESID 18 (R): CB 28.926 28.926 29.782 -0.856 RESID 18 (R): H 7.914 7.914 8.663 -0.749 RESID 19 (T): N 119.838 119.838 115.822 4.016 RESID 19 (T): C 175.796 175.796 176.443 -0.647 RESID 19 (T): CA 65.919 65.919 65.801 0.118 RESID 19 (T): CB 67.762 67.762 68.268 -0.506 RESID 19 (T): H 7.620 7.620 7.339 0.281 RESID 20 (L): N 121.383 121.383 123.050 -1.667 RESID 20 (L): C 178.591 178.591 179.595 -1.004 RESID 20 (L): CA 57.802 57.802 58.127 -0.325 RESID 20 (L): CB 40.426 40.426 41.721 -1.295 RESID 20 (L): H 7.963 7.963 8.580 -0.617 RESID 21 (N): N 116.284 116.284 117.575 -1.291 RESID 21 (N): C 177.526 177.526 177.717 -0.191 RESID 21 (N): CA 55.679 55.679 56.011 -0.332 RESID 21 (N): CB 37.657 37.657 37.820 -0.163 RESID 21 (N): H 8.518 8.518 8.333 0.185 RESID 22 (A): N 122.464 122.464 123.680 -1.216 RESID 22 (A): CA 54.486 54.486 55.169 -0.683 RESID 22 (A): CB 17.409 17.409 18.180 -0.771 RESID 22 (A): H 7.686 7.686 8.018 -0.332 RESID 23 (W): C 175.906 175.906 178.128 -2.222 RESID 23 (W): CA 58.118 58.118 60.049 -1.931 RESID 24 (V): N 118.364 118.364 119.407 -1.043 RESID 24 (V): C 178.306 178.306 177.555 0.751 RESID 24 (V): CA 66.121 66.121 66.110 0.011 RESID 24 (V): CB 30.675 30.675 31.822 -1.147 RESID 24 (V): H 8.211 8.211 8.203 0.008 RESID 25 (K): N 118.058 118.058 120.476 -2.418 RESID 25 (K): C 178.704 178.704 178.517 0.187 RESID 25 (K): CA 58.386 58.386 58.501 -0.115 RESID 25 (K): CB 30.792 30.792 31.870 -1.078 RESID 25 (K): H 7.664 7.664 7.530 0.134 RESID 26 (V): C 177.469 177.469 178.064 -0.595 RESID 26 (V): CA 65.601 65.601 66.848 -1.247 RESID 27 (V): N 120.450 120.450 119.076 1.374 RESID 27 (V): C 179.017 179.017 177.421 1.596 RESID 27 (V): CA 65.332 65.332 66.379 -1.047 RESID 27 (V): H 7.267 7.267 7.310 -0.043 RESID 28 (E): N 120.013 120.013 118.913 1.100 RESID 28 (E): C 178.548 178.548 179.223 -0.675 RESID 28 (E): CA 58.829 58.829 59.350 -0.521 RESID 28 (E): CB 28.996 28.996 29.518 -0.522 RESID 28 (E): H 8.152 8.152 7.493 0.659 RESID 29 (E): N 116.341 116.341 118.278 -1.937 RESID 29 (E): C 178.425 178.425 178.610 -0.185 RESID 29 (E): CA 58.074 58.074 58.083 -0.009 RESID 29 (E): CB 29.963 29.963 30.434 -0.471 RESID 29 (E): H 8.016 8.016 8.013 0.003 RESID 30 (K): N 115.917 115.917 119.462 -3.545 RESID 30 (K): C 176.723 176.723 175.652 1.071 RESID 30 (K): CA 54.979 54.979 53.997 0.982 RESID 30 (K): CB 31.428 31.428 29.882 1.546 RESID 30 (K): H 8.305 8.305 8.245 0.060 RESID 31 (A): N 123.568 123.568 123.325 0.243 RESID 31 (A): C 174.002 174.002 176.624 -2.622 RESID 31 (A): CA 52.659 52.659 54.390 -1.731 RESID 31 (A): CB 16.561 16.561 18.401 -1.840 RESID 31 (A): H 7.776 7.776 7.252 0.524 RESID 32 (F): N 113.734 113.734 117.522 -3.788 RESID 32 (F): C 174.655 174.655 174.454 0.201 RESID 32 (F): CA 57.609 57.609 55.840 1.770 RESID 32 (F): CB 36.684 36.684 37.788 -1.103 RESID 32 (F): H 7.165 7.165 7.988 -0.823 RESID 33 (S): N 114.771 114.771 118.961 -4.190 RESID 33 (S): C 173.330 173.330 174.177 -0.847 RESID 33 (S): CA 56.575 56.575 57.525 -0.950 RESID 33 (S): CB 62.710 62.710 63.356 -0.646 RESID 33 (S): H 7.103 7.103 7.523 -0.420 RESID 34 (P): C 178.587 178.587 178.381 0.206 RESID 34 (P): CA 65.758 65.758 65.347 0.411 RESID 34 (P): CB 30.853 30.853 31.786 -0.933 RESID 35 (E): N 116.146 116.146 117.443 -1.297 RESID 35 (E): C 177.344 177.344 178.701 -1.357 RESID 35 (E): CA 58.325 58.325 58.956 -0.631 RESID 35 (E): CB 28.896 28.896 29.078 -0.182 RESID 35 (E): H 8.524 8.524 8.829 -0.305 RESID 36 (V): N 117.234 117.234 119.604 -2.370 RESID 36 (V): C 176.812 176.812 177.826 -1.014 RESID 36 (V): CA 64.662 64.662 66.077 -1.415 RESID 36 (V): CB 30.815 30.815 31.710 -0.895 RESID 36 (V): H 8.182 8.182 7.942 0.240 RESID 37 (I): N 119.576 119.576 120.664 -1.088 RESID 37 (I): C 175.364 175.364 175.065 0.299 RESID 37 (I): CA 67.294 67.294 66.376 0.918 RESID 37 (I): CB 34.073 34.073 35.139 -1.067 RESID 37 (I): H 7.438 7.438 7.586 -0.148 RESID 38 (P): C 180.208 180.208 179.055 1.153 RESID 38 (P): CA 64.949 64.949 65.891 -0.942 RESID 38 (P): CB 29.647 29.647 31.534 -1.887 RESID 39 (M): N 116.366 116.366 116.590 -0.224 RESID 39 (M): C 177.328 177.328 178.339 -1.011 RESID 39 (M): CA 57.774 57.774 57.362 0.412 RESID 39 (M): CB 31.107 31.107 31.584 -0.477 RESID 39 (M): H 7.018 7.018 7.526 -0.508 RESID 40 (F): N 120.980 120.980 121.091 -0.111 RESID 40 (F): C 178.739 178.739 177.096 1.643 RESID 40 (F): CA 61.458 61.458 61.612 -0.154 RESID 40 (F): CB 37.615 37.615 38.797 -1.182 RESID 40 (F): H 8.748 8.748 8.979 -0.231 RESID 41 (S): N 114.837 114.837 115.537 -0.700 RESID 41 (S): C 175.784 175.784 176.676 -0.892 RESID 41 (S): CA 61.979 61.979 61.191 0.788 RESID 41 (S): H 8.327 8.327 8.068 0.259 RESID 42 (A): N 122.409 122.409 124.971 -2.562 RESID 42 (A): C 180.423 180.423 179.971 0.452 RESID 42 (A): CA 54.191 54.191 54.573 -0.382 RESID 42 (A): CB 17.418 17.418 18.553 -1.135 RESID 42 (A): H 7.703 7.703 7.565 0.138 RESID 43 (L): C 176.663 176.663 178.266 -1.603 RESID 43 (L): CA 55.701 55.701 56.927 -1.226 RESID 44 (S): N 109.630 109.630 112.178 -2.548 RESID 44 (S): C 174.789 174.789 173.610 1.179 RESID 44 (S): CA 57.060 57.060 57.266 -0.206 RESID 44 (S): CB 62.801 62.801 62.226 0.575 RESID 44 (S): H 7.083 7.083 7.537 -0.454 RESID 45 (E): N 125.573 125.573 121.812 3.761 RESID 45 (E): C 178.209 178.209 177.623 0.586 RESID 45 (E): CA 57.828 57.828 57.438 0.390 RESID 45 (E): CB 28.286 28.286 29.119 -0.833 RESID 45 (E): H 7.005 7.005 7.211 -0.206 RESID 46 (G): N 115.883 115.883 110.890 4.993 RESID 46 (G): C 174.335 174.335 173.899 0.436 RESID 46 (G): CA 45.438 45.438 45.170 0.268 RESID 46 (G): H 9.218 9.218 8.599 0.619 RESID 47 (A): N 120.289 120.289 124.565 -4.276 RESID 47 (A): C 178.457 178.457 177.036 1.421 RESID 47 (A): CA 52.699 52.699 52.100 0.599 RESID 47 (A): CB 19.300 19.300 19.516 -0.216 RESID 47 (A): H 7.425 7.425 7.435 -0.010 RESID 48 (T): N 109.456 109.456 115.786 -6.330 RESID 48 (T): C 174.625 174.625 174.621 0.004 RESID 48 (T): CA 59.497 59.497 60.236 -0.739 RESID 48 (T): CB 68.913 68.913 68.876 0.037 RESID 48 (T): H 8.714 8.714 8.062 0.652 RESID 49 (P): C 176.943 176.943 178.373 -1.430 RESID 49 (P): CA 66.751 66.751 66.258 0.493 RESID 49 (P): CB 29.736 29.736 31.616 -1.881 RESID 50 (Q): N 116.430 116.430 117.291 -0.861 RESID 50 (Q): C 178.919 178.919 177.873 1.046 RESID 50 (Q): CA 59.693 59.693 59.004 0.689 RESID 50 (Q): CB 28.084 28.084 28.005 0.079 RESID 50 (Q): H 8.343 8.343 8.504 -0.161 RESID 51 (D): N 120.777 120.777 120.538 0.239 RESID 51 (D): C 178.224 178.224 179.080 -0.856 RESID 51 (D): CA 57.243 57.243 57.363 -0.120 RESID 51 (D): CB 40.659 40.659 40.547 0.112 RESID 51 (D): H 7.911 7.911 7.711 0.200 RESID 52 (L): N 120.348 120.348 119.901 0.447 RESID 52 (L): C 178.982 178.982 179.009 -0.027 RESID 52 (L): CA 57.719 57.719 58.214 -0.495 RESID 52 (L): CB 39.370 39.370 41.771 -2.401 RESID 52 (L): H 8.047 8.047 8.355 -0.308 RESID 53 (N): N 118.184 118.184 117.612 0.572 RESID 53 (N): C 178.149 178.149 177.946 0.203 RESID 53 (N): CA 56.040 56.040 56.383 -0.343 RESID 53 (N): CB 36.716 36.716 38.331 -1.615 RESID 53 (N): H 8.598 8.598 8.403 0.195 RESID 54 (T): N 120.221 120.221 118.779 1.442 RESID 54 (T): C 177.093 177.093 176.753 0.340 RESID 54 (T): CA 66.747 66.747 66.750 -0.003 RESID 54 (T): CB 67.605 67.605 68.907 -1.302 RESID 54 (T): H 8.376 8.376 8.076 0.300 RESID 55 (M): N 120.351 120.351 119.820 0.531 RESID 55 (M): C 179.471 179.471 178.932 0.539 RESID 55 (M): CA 59.922 59.922 57.872 2.050 RESID 55 (M): CB 32.091 32.091 31.807 0.284 RESID 55 (M): H 7.899 7.899 7.957 -0.058 RESID 56 (L): N 121.056 121.056 119.669 1.387 RESID 56 (L): C 178.977 178.977 179.567 -0.590 RESID 56 (L): CA 57.792 57.792 57.525 0.267 RESID 56 (L): CB 40.223 40.223 41.395 -1.172 RESID 56 (L): H 8.531 8.531 8.008 0.523 RESID 57 (N): N 116.462 116.462 118.538 -2.076 RESID 57 (N): C 177.102 177.102 177.982 -0.880 RESID 57 (N): CA 54.773 54.773 56.520 -1.747 RESID 57 (N): CB 37.592 37.592 38.711 -1.119 RESID 57 (N): H 8.376 8.376 8.605 -0.229 RESID 58 (T): N 111.759 111.759 116.143 -4.384 RESID 58 (T): C 174.958 174.958 175.591 -0.633 RESID 58 (T): CA 63.640 63.640 65.989 -2.349 RESID 58 (T): CB 69.069 69.069 69.295 -0.226 RESID 58 (T): H 7.485 7.485 7.867 -0.382 RESID 59 (V): N 120.111 120.111 115.986 4.125 RESID 59 (V): C 175.994 175.994 176.619 -0.625 RESID 59 (V): CA 62.564 62.564 59.947 2.617 RESID 59 (V): CB 30.523 30.523 30.842 -0.319 RESID 59 (V): H 7.304 7.304 7.510 -0.206 RESID 60 (G): N 113.268 113.268 111.181 2.087 RESID 60 (G): C 174.472 174.472 175.262 -0.790 RESID 60 (G): CA 44.892 44.892 47.210 -2.318 RESID 60 (G): H 8.192 8.192 7.499 0.693 RESID 61 (G): N 108.982 108.982 108.509 0.473 RESID 61 (G): C 173.931 173.931 175.377 -1.446 RESID 61 (G): CA 44.891 44.891 45.980 -1.089 RESID 61 (G): H 8.208 8.208 8.387 -0.179 RESID 62 (H): N 119.366 119.366 122.156 -2.790 RESID 62 (H): CA 55.375 55.375 55.935 -0.561 RESID 62 (H): CB 28.338 28.338 27.703 0.635 RESID 62 (H): H 8.250 8.250 7.769 0.481 RESID 63 (Q): N 120.109 120.109 125.009 -4.900 RESID 63 (Q): C 178.616 178.616 177.566 1.050 RESID 63 (Q): CA 60.120 60.120 59.698 0.422 RESID 63 (Q): CB 27.520 27.520 28.953 -1.433 RESID 63 (Q): H 8.314 8.314 7.983 0.331 RESID 64 (A): N 122.074 122.074 121.677 0.397 RESID 64 (A): C 180.645 180.645 179.251 1.394 RESID 64 (A): CA 54.781 54.781 54.905 -0.124 RESID 64 (A): CB 16.830 16.830 17.801 -0.971 RESID 64 (A): H 8.641 8.641 8.562 0.079 RESID 65 (A): N 122.037 122.037 122.163 -0.126 RESID 65 (A): C 179.165 179.165 179.427 -0.262 RESID 65 (A): CA 54.300 54.300 54.785 -0.485 RESID 65 (A): CB 17.403 17.403 18.567 -1.164 RESID 65 (A): H 7.947 7.947 8.301 -0.354 RESID 66 (M): N 115.905 115.905 118.785 -2.880 RESID 66 (M): C 179.427 179.427 178.243 1.184 RESID 66 (M): CA 56.210 56.210 58.079 -1.869 RESID 66 (M): CB 29.680 29.680 31.958 -2.278 RESID 66 (M): H 8.328 8.328 8.510 -0.182 RESID 67 (Q): N 120.620 120.620 119.601 1.019 RESID 67 (Q): C 178.381 178.381 178.341 0.040 RESID 67 (Q): CA 58.494 58.494 58.677 -0.183 RESID 67 (Q): CB 26.902 26.902 28.155 -1.253 RESID 67 (Q): H 8.177 8.177 8.182 -0.005 RESID 68 (M): N 119.708 119.708 119.041 0.667 RESID 68 (M): C 179.669 179.669 178.767 0.902 RESID 68 (M): CA 58.422 58.422 59.643 -1.221 RESID 68 (M): CB 31.717 31.717 32.566 -0.849 RESID 68 (M): H 7.565 7.565 7.663 -0.098 RESID 69 (L): N 123.233 123.233 119.838 3.395 RESID 69 (L): C 178.454 178.454 178.790 -0.336 RESID 69 (L): CA 58.509 58.509 57.974 0.535 RESID 69 (L): CB 40.712 40.712 41.244 -0.532 RESID 69 (L): H 8.292 8.292 8.399 -0.107 RESID 70 (K): N 119.545 119.545 120.430 -0.885 RESID 70 (K): C 178.891 178.891 178.705 0.186 RESID 70 (K): CA 59.369 59.369 60.334 -0.965 RESID 70 (K): CB 30.800 30.800 32.311 -1.511 RESID 70 (K): H 8.309 8.309 8.387 -0.078 RESID 71 (E): N 119.052 119.052 118.112 0.940 RESID 71 (E): C 179.463 179.463 179.255 0.208 RESID 71 (E): CA 59.085 59.085 59.381 -0.296 RESID 71 (E): CB 28.395 28.395 29.578 -1.183 RESID 71 (E): H 8.167 8.167 7.962 0.205 RESID 72 (T): N 117.959 117.959 117.742 0.217 RESID 72 (T): C 175.916 175.916 176.496 -0.580 RESID 72 (T): CA 66.929 66.929 66.810 0.119 RESID 72 (T): CB 68.245 68.245 68.921 -0.676 RESID 72 (T): H 7.798 7.798 7.752 0.046 RESID 73 (I): N 122.304 122.304 121.644 0.660 RESID 73 (I): C 176.862 176.862 177.248 -0.386 RESID 73 (I): CA 65.578 65.578 65.078 0.500 RESID 73 (I): CB 37.005 37.005 37.754 -0.749 RESID 73 (I): H 8.264 8.264 8.533 -0.269 RESID 74 (N): N 116.969 116.969 118.499 -1.530 RESID 74 (N): C 178.642 178.642 177.153 1.489 RESID 74 (N): CA 55.608 55.608 57.009 -1.401 RESID 74 (N): CB 36.993 36.993 38.584 -1.591 RESID 74 (N): H 8.168 8.168 8.559 -0.391 RESID 75 (E): N 122.119 122.119 120.675 1.444 RESID 75 (E): C 179.549 179.549 178.742 0.807 RESID 75 (E): CA 58.922 58.922 59.700 -0.778 RESID 75 (E): CB 28.408 28.408 29.623 -1.215 RESID 75 (E): H 7.917 7.917 7.889 0.028 RESID 76 (E): N 120.864 120.864 118.684 2.180 RESID 76 (E): C 179.419 179.419 178.491 0.928 RESID 76 (E): CA 57.666 57.666 58.321 -0.655 RESID 76 (E): CB 26.090 26.090 28.286 -2.196 RESID 76 (E): H 8.093 8.093 8.103 -0.010 RESID 77 (A): N 124.313 124.313 121.312 3.001 RESID 77 (A): C 178.886 178.886 179.580 -0.694 RESID 77 (A): CA 54.409 54.409 54.855 -0.446 RESID 77 (A): CB 16.646 16.646 17.971 -1.325 RESID 77 (A): H 8.252 8.252 7.950 0.302 RESID 78 (A): N 119.677 119.677 120.823 -1.146 RESID 78 (A): C 181.363 181.363 179.734 1.629 RESID 78 (A): CA 54.216 54.216 54.493 -0.277 RESID 78 (A): CB 16.780 16.780 18.273 -1.493 RESID 78 (A): H 7.448 7.448 7.655 -0.207 RESID 79 (E): N 121.439 121.439 119.462 1.977 RESID 79 (E): C 178.435 178.435 178.415 0.020 RESID 79 (E): CA 58.108 58.108 58.732 -0.624 RESID 79 (E): CB 28.086 28.086 29.464 -1.378 RESID 79 (E): H 7.703 7.703 7.646 0.057 RESID 80 (W): N 121.542 121.542 122.021 -0.479 RESID 80 (W): C 179.638 179.638 177.921 1.717 RESID 80 (W): CA 61.332 61.332 60.565 0.767 RESID 80 (W): CB 28.839 28.839 29.582 -0.743 RESID 80 (W): H 8.403 8.403 8.662 -0.259 RESID 81 (D): N 120.032 120.032 118.061 1.971 RESID 81 (D): C 178.560 178.560 178.356 0.204 RESID 81 (D): CA 57.136 57.136 56.752 0.384 RESID 81 (D): CB 38.998 38.998 39.763 -0.765 RESID 81 (D): H 8.160 8.160 8.227 -0.067 RESID 82 (R): N 121.010 121.010 119.614 1.396 RESID 82 (R): C 178.218 178.218 178.094 0.124 RESID 82 (R): CA 58.773 58.773 58.231 0.542 RESID 82 (R): CB 29.634 29.634 30.254 -0.620 RESID 82 (R): H 7.773 7.773 7.381 0.392 RESID 83 (L): N 117.073 117.073 117.283 -0.210 RESID 83 (L): C 176.303 176.303 177.180 -0.877 RESID 83 (L): CA 54.728 54.728 56.243 -1.515 RESID 83 (L): CB 41.595 41.595 42.634 -1.039 RESID 83 (L): H 7.524 7.524 7.849 -0.325 RESID 84 (H): N 117.332 117.332 114.460 2.872 RESID 84 (H): CA 52.667 52.667 52.862 -0.195 RESID 84 (H): CB 26.492 26.492 28.496 -2.004 RESID 84 (H): H 7.605 7.605 7.874 -0.269 RESID 85 (P): C 177.121 177.121 176.792 0.329 RESID 85 (P): CA 62.693 62.693 62.551 0.142 RESID 85 (P): CB 30.970 30.970 32.464 -1.494 RESID 86 (V): N 121.026 121.026 123.659 -2.633 RESID 86 (V): C 176.285 176.285 175.759 0.526 RESID 86 (V): CA 61.702 61.702 63.238 -1.536 RESID 86 (V): CB 31.980 31.980 32.483 -0.503 RESID 86 (V): H 8.128 8.128 8.284 -0.156 RESID 87 (H): N 125.331 125.331 126.223 -0.892 RESID 87 (H): CA 55.413 55.413 55.517 -0.104 RESID 87 (H): CB 29.192 29.192 31.645 -2.453 RESID 87 (H): H 8.764 8.764 8.511 0.253 RESID 88 (A): N 127.669 127.669 129.071 -1.402 RESID 88 (A): C 177.486 177.486 177.865 -0.379 RESID 88 (A): CA 51.838 51.838 52.319 -0.481 RESID 88 (A): CB 18.382 18.382 19.033 -0.651 RESID 88 (A): H 8.390 8.390 8.422 -0.032 RESID 89 (G): N 109.329 109.329 108.178 1.151 RESID 89 (G): C 171.236 171.236 172.951 -1.715 RESID 89 (G): CA 43.948 43.948 44.104 -0.156 RESID 89 (G): H 7.941 7.941 7.276 0.665 RESID 90 (P): C 176.958 176.958 176.367 0.591 RESID 90 (P): CA 62.511 62.511 62.455 0.056 RESID 90 (P): CB 31.228 31.228 32.385 -1.157 RESID 91 (I): N 122.182 122.182 121.519 0.663 RESID 91 (I): C 175.783 175.783 176.223 -0.440 RESID 91 (I): CA 59.715 59.715 59.568 0.147 RESID 91 (I): CB 37.690 37.690 37.262 0.428 RESID 91 (I): H 8.241 8.241 8.168 0.073 RESID 92 (A): N 130.752 130.752 130.516 0.236 RESID 92 (A): C 175.049 175.049 176.911 -1.862 RESID 92 (A): CA 50.053 50.053 50.903 -0.850 RESID 92 (A): CB 17.025 17.025 18.525 -1.500 RESID 92 (A): H 8.263 8.263 8.374 -0.111 RESID 93 (P): C 178.175 178.175 177.059 1.116 RESID 93 (P): CA 63.531 63.531 64.534 -1.003 RESID 93 (P): CB 30.598 30.598 31.856 -1.258 RESID 94 (G): N 112.274 112.274 103.952 8.322 RESID 94 (G): C 174.269 174.269 173.900 0.369 RESID 94 (G): CA 44.950 44.950 44.860 0.090 RESID 94 (G): H 8.613 8.613 8.062 0.551 RESID 95 (Q): N 120.049 120.049 118.865 1.184 RESID 95 (Q): C 175.195 175.195 175.017 0.178 RESID 95 (Q): CA 54.181 54.181 54.444 -0.264 RESID 95 (Q): CB 28.964 28.964 30.862 -1.898 RESID 95 (Q): H 7.788 7.788 7.757 0.031 RESID 96 (M): N 121.542 121.542 120.076 1.466 RESID 96 (M): C 176.075 176.075 175.230 0.845 RESID 96 (M): CA 54.302 54.302 54.674 -0.372 RESID 96 (M): CB 33.487 33.487 34.586 -1.099 RESID 96 (M): H 8.414 8.414 8.276 0.138 RESID 97 (R): N 123.895 123.895 125.499 -1.604 RESID 97 (R): C 174.886 174.886 175.700 -0.814 RESID 97 (R): CA 54.851 54.851 56.214 -1.363 RESID 97 (R): CB 29.102 29.102 30.945 -1.843 RESID 97 (R): H 8.668 8.668 8.455 0.213 RESID 98 (E): N 123.454 123.454 122.782 0.672 RESID 98 (E): C 174.698 174.698 175.402 -0.704 RESID 98 (E): CA 53.934 53.934 54.582 -0.648 RESID 98 (E): CB 28.870 28.870 29.675 -0.805 RESID 98 (E): H 8.640 8.640 8.780 -0.140 RESID 99 (P): C 177.310 177.310 176.548 0.762 RESID 99 (P): CA 62.255 62.255 62.062 0.194 RESID 100 (R): N 122.249 122.249 120.601 1.648 RESID 100 (R): C 178.541 178.541 178.526 0.015 RESID 100 (R): CA 52.791 52.791 55.196 -2.405 RESID 100 (R): CB 29.651 29.651 31.795 -2.144 RESID 100 (R): H 9.705 9.705 8.476 1.229 RESID 101 (G): N 117.171 117.171 109.438 7.733 RESID 101 (G): C 176.082 176.082 176.190 -0.108 RESID 101 (G): CA 47.978 47.978 47.236 0.742 RESID 101 (G): H 11.576 11.576 9.221 2.355 RESID 102 (S): N 115.107 115.107 116.178 -1.071 RESID 102 (S): C 176.928 176.928 175.949 0.979 RESID 102 (S): CA 60.505 60.505 61.697 -1.192 RESID 102 (S): CB 61.273 61.273 62.561 -1.288 RESID 102 (S): H 9.200 9.200 8.473 0.728 RESID 103 (D): N 123.327 123.327 123.392 -0.065 RESID 103 (D): C 179.792 179.792 177.944 1.848 RESID 103 (D): CA 56.436 56.436 57.039 -0.603 RESID 103 (D): CB 40.660 40.660 40.377 0.283 RESID 103 (D): H 7.313 7.313 7.405 -0.092 RESID 104 (I): N 126.089 126.089 119.004 7.085 RESID 104 (I): C 172.708 172.708 176.513 -3.805 RESID 104 (I): CA 65.268 65.268 64.010 1.258 RESID 104 (I): CB 35.733 35.733 37.436 -1.703 RESID 104 (I): H 7.376 7.376 7.446 -0.070 RESID 105 (A): N 112.574 112.574 118.135 -5.561 RESID 105 (A): C 177.245 177.245 177.374 -0.129 RESID 105 (A): CA 50.158 50.158 51.727 -1.569 RESID 105 (A): CB 17.583 17.583 19.193 -1.610 RESID 105 (A): H 6.905 6.905 7.575 -0.670 RESID 106 (G): N 102.545 102.545 106.391 -3.846 RESID 106 (G): C 173.806 173.806 175.419 -1.613 RESID 106 (G): CA 44.935 44.935 46.166 -1.230 RESID 106 (G): H 6.901 6.901 7.391 -0.490 RESID 107 (T): N 113.545 113.545 115.161 -1.616 RESID 107 (T): C 176.994 176.994 175.418 1.576 RESID 107 (T): CA 63.491 63.491 64.514 -1.023 RESID 107 (T): CB 68.163 68.163 69.070 -0.907 RESID 107 (T): H 8.167 8.167 7.919 0.248 RESID 108 (T): N 106.587 106.587 114.485 -7.898 RESID 108 (T): C 173.286 173.286 173.034 0.252 RESID 108 (T): CA 60.644 60.644 62.019 -1.375 RESID 108 (T): CB 68.841 68.841 69.506 -0.665 RESID 108 (T): H 7.078 7.078 7.599 -0.521 RESID 109 (S): N 112.545 112.545 115.991 -3.446 RESID 109 (S): C 174.072 174.072 173.033 1.039 RESID 109 (S): CA 53.759 53.759 57.088 -3.329 RESID 109 (S): CB 65.925 65.925 64.627 1.298 RESID 109 (S): H 7.063 7.063 7.910 -0.847 RESID 110 (T): N 113.000 113.000 117.091 -4.091 RESID 110 (T): C 175.876 175.876 175.490 0.386 RESID 110 (T): CA 59.109 59.109 60.960 -1.851 RESID 110 (T): CB 70.769 70.769 70.303 0.466 RESID 110 (T): H 8.787 8.787 8.326 0.461 RESID 111 (L): N 122.955 122.955 124.102 -1.147 RESID 111 (L): C 178.190 178.190 178.255 -0.065 RESID 111 (L): CA 57.509 57.509 58.943 -1.434 RESID 111 (L): CB 39.984 39.984 41.727 -1.743 RESID 111 (L): H 8.744 8.744 8.611 0.133 RESID 112 (Q): N 116.038 116.038 119.284 -3.246 RESID 112 (Q): C 179.694 179.694 177.770 1.924 RESID 112 (Q): CA 59.104 59.104 59.455 -0.351 RESID 112 (Q): CB 26.831 26.831 27.616 -0.785 RESID 112 (Q): H 8.087 8.087 8.837 -0.750 RESID 113 (E): N 121.141 121.141 117.936 3.205 RESID 113 (E): C 177.739 177.739 179.126 -1.387 RESID 113 (E): CA 58.363 58.363 59.506 -1.143 RESID 113 (E): CB 28.268 28.268 28.719 -0.451 RESID 113 (E): H 7.597 7.597 8.547 -0.950 RESID 114 (Q): N 118.191 118.191 119.550 -1.359 RESID 114 (Q): C 178.242 178.242 178.807 -0.565 RESID 114 (Q): CA 59.584 59.584 59.395 0.189 RESID 114 (Q): CB 26.944 26.944 28.954 -2.010 RESID 114 (Q): H 7.939 7.939 8.222 -0.283 RESID 115 (I): N 118.450 118.450 120.057 -1.607 RESID 115 (I): C 179.560 179.560 178.165 1.395 RESID 115 (I): CA 65.128 65.128 65.000 0.128 RESID 115 (I): CB 37.374 37.374 37.739 -0.365 RESID 115 (I): H 8.568 8.568 8.673 -0.105 RESID 116 (G): N 111.333 111.333 108.222 3.111 RESID 116 (G): C 176.068 176.068 175.562 0.506 RESID 116 (G): CA 46.753 46.753 46.812 -0.059 RESID 116 (G): H 8.096 8.096 8.115 -0.019 RESID 117 (W): N 121.898 121.898 121.230 0.668 RESID 117 (W): C 178.922 178.922 178.594 0.328 RESID 117 (W): CA 61.621 61.621 58.298 3.323 RESID 117 (W): CB 26.857 26.857 29.700 -2.843 RESID 117 (W): H 8.209 8.209 7.738 0.471 RESID 118 (M): N 116.542 116.542 117.559 -1.017 RESID 118 (M): C 177.388 177.388 177.195 0.193 RESID 118 (M): CA 59.236 59.236 58.782 0.454 RESID 118 (M): CB 33.926 33.926 33.116 0.810 RESID 118 (M): H 8.444 8.444 8.299 0.145 RESID 119 (T): N 105.059 105.059 108.982 -3.923 RESID 119 (T): C 173.698 173.698 174.864 -1.166 RESID 119 (T): CA 60.733 60.733 61.307 -0.574 RESID 119 (T): CB 69.513 69.513 69.377 0.136 RESID 119 (T): H 7.846 7.846 7.789 0.057 RESID 120 (H): N 123.771 123.771 123.733 0.038 RESID 120 (H): CA 56.833 56.833 56.845 -0.012 RESID 120 (H): CB 28.064 28.064 30.851 -2.787 RESID 120 (H): H 7.164 7.164 7.793 -0.629 RESID 121 (N): N 119.903 119.903 120.227 -0.324 RESID 121 (N): C 172.676 172.676 173.410 -0.734 RESID 121 (N): CA 48.856 48.856 51.257 -2.401 RESID 121 (N): CB 39.097 39.097 38.247 0.850 RESID 121 (N): H 7.343 7.343 7.350 -0.007 RESID 123 (P): C 177.534 177.534 176.364 1.170 RESID 123 (P): CA 63.741 63.741 62.842 0.900 RESID 123 (P): CB 31.775 31.775 32.157 -0.382 RESID 124 (I): N 122.849 122.849 122.012 0.837 RESID 124 (I): C 176.283 176.283 174.816 1.467 RESID 124 (I): CA 58.730 58.730 57.215 1.515 RESID 124 (I): CB 37.233 37.233 37.952 -0.719 RESID 124 (I): H 8.169 8.169 8.649 -0.480 RESID 125 (P): C 176.868 176.868 177.135 -0.267 RESID 125 (P): CA 62.385 62.385 62.231 0.154 RESID 125 (P): CB 27.782 27.782 29.493 -1.711 RESID 126 (V): N 116.294 116.294 118.794 -2.500 RESID 126 (V): C 176.590 176.590 177.222 -0.632 RESID 126 (V): CA 65.363 65.363 65.829 -0.466 RESID 126 (V): CB 29.835 29.835 30.776 -0.941 RESID 126 (V): H 8.970 8.970 8.040 0.930 RESID 127 (G): N 106.447 106.447 108.385 -1.938 RESID 127 (G): C 174.703 174.703 175.774 -1.071 RESID 127 (G): CA 46.749 46.749 47.419 -0.670 RESID 127 (G): H 7.652 7.652 8.546 -0.894 RESID 128 (E): N 121.623 121.623 121.885 -0.262 RESID 128 (E): C 179.564 179.564 178.879 0.685 RESID 128 (E): CA 57.803 57.803 59.756 -1.953 RESID 128 (E): CB 28.431 28.431 29.102 -0.671 RESID 128 (E): H 7.487 7.487 7.512 -0.025 RESID 129 (I): N 121.512 121.512 120.300 1.212 RESID 129 (I): C 176.160 176.160 177.431 -1.271 RESID 129 (I): CA 64.812 64.812 63.473 1.339 RESID 129 (I): CB 37.048 37.048 36.581 0.467 RESID 129 (I): H 7.989 7.989 8.016 -0.027 RESID 130 (Y): N 117.173 117.173 120.111 -2.938 RESID 130 (Y): C 178.253 178.253 177.333 0.920 RESID 130 (Y): CA 55.781 55.781 60.241 -4.460 RESID 130 (Y): CB 35.821 35.821 37.771 -1.950 RESID 130 (Y): H 7.165 7.165 7.703 -0.538 RESID 131 (K): N 116.783 116.783 119.494 -2.711 RESID 131 (K): C 177.704 177.704 178.585 -0.881 RESID 131 (K): CA 59.987 59.987 59.759 0.228 RESID 131 (K): CB 31.065 31.065 32.143 -1.078 RESID 131 (K): H 7.893 7.893 7.813 0.080 RESID 132 (R): N 118.109 118.109 119.643 -1.534 RESID 132 (R): C 179.163 179.163 178.769 0.394 RESID 132 (R): CA 59.443 59.443 59.579 -0.136 RESID 132 (R): CB 28.311 28.311 30.038 -1.727 RESID 132 (R): H 7.444 7.444 7.765 -0.321 RESID 133 (W): N 122.208 122.208 118.557 3.651 RESID 133 (W): C 178.412 178.412 178.949 -0.537 RESID 133 (W): CA 57.982 57.982 58.853 -0.871 RESID 133 (W): CB 28.473 28.473 28.587 -0.114 RESID 133 (W): H 7.848 7.848 7.547 0.301 RESID 134 (I): N 119.377 119.377 120.024 -0.647 RESID 134 (I): C 178.229 178.229 178.277 -0.048 RESID 134 (I): CA 64.967 64.967 65.796 -0.829 RESID 134 (I): CB 36.899 36.899 37.479 -0.580 RESID 134 (I): H 8.366 8.366 7.919 0.447 RESID 135 (I): N 121.583 121.583 120.033 1.550 RESID 135 (I): C 178.458 178.458 178.092 0.366 RESID 135 (I): CA 65.759 65.759 65.378 0.381 RESID 135 (I): CB 36.560 36.560 37.697 -1.137 RESID 135 (I): H 8.721 8.721 8.134 0.587 RESID 136 (L): N 122.910 122.910 120.926 1.984 RESID 136 (L): C 180.667 180.667 178.837 1.830 RESID 136 (L): CA 58.390 58.390 58.039 0.351 RESID 136 (L): CB 40.278 40.278 41.368 -1.091 RESID 136 (L): H 8.195 8.195 8.220 -0.025 RESID 137 (G): N 108.295 108.295 106.776 1.519 RESID 137 (G): C 175.559 175.559 176.143 -0.584 RESID 137 (G): CA 47.061 47.061 47.167 -0.106 RESID 137 (G): H 8.105 8.105 8.000 0.105 RESID 138 (L): N 123.082 123.082 122.567 0.515 RESID 138 (L): C 178.850 178.850 178.639 0.211 RESID 138 (L): CA 57.568 57.568 57.760 -0.192 RESID 138 (L): CB 40.986 40.986 41.600 -0.614 RESID 138 (L): H 9.333 9.333 8.340 0.993 RESID 139 (N): N 117.938 117.938 117.609 0.329 RESID 139 (N): C 177.742 177.742 177.447 0.295 RESID 139 (N): CA 56.583 56.583 56.513 0.070 RESID 139 (N): CB 38.574 38.574 38.384 0.190 RESID 139 (N): H 8.607 8.607 8.364 0.243 RESID 140 (K): N 119.634 119.634 119.988 -0.354 RESID 140 (K): C 178.941 178.941 179.191 -0.250 RESID 140 (K): CA 59.532 59.532 59.505 0.027 RESID 140 (K): CB 31.590 31.590 32.420 -0.830 RESID 140 (K): H 7.489 7.489 7.594 -0.105 RESID 141 (I): N 120.495 120.495 120.187 0.308 RESID 141 (I): C 178.242 178.242 178.317 -0.075 RESID 141 (I): CA 64.715 64.715 65.176 -0.461 RESID 141 (I): CB 37.361 37.361 38.144 -0.783 RESID 141 (I): H 7.820 7.820 7.952 -0.132 RESID 142 (V): N 118.963 118.963 119.068 -0.105 RESID 142 (V): C 178.837 178.837 177.735 1.102 RESID 142 (V): CA 65.102 65.102 65.697 -0.595 RESID 142 (V): CB 30.802 30.802 31.517 -0.716 RESID 142 (V): H 8.420 8.420 8.104 0.316 RESID 143 (R): N 118.110 118.110 119.163 -1.053 RESID 143 (R): C 177.905 177.905 178.075 -0.170 RESID 143 (R): CA 58.020 58.020 58.690 -0.670 RESID 143 (R): CB 29.103 29.103 30.574 -1.471 RESID 143 (R): H 7.513 7.513 8.072 -0.559 RESID 144 (M): N 118.063 118.063 117.304 0.759 RESID 144 (M): CA 57.002 57.002 55.422 1.580 RESID 144 (M): CB 31.937 31.937 32.439 -0.502 RESID 144 (M): H 7.708 7.708 7.743 -0.035 RESID 150 (I): C 175.950 175.950 176.238 -0.288 RESID 150 (I): CA 54.937 54.937 62.672 -7.735 RESID 151 (L): N 121.739 121.739 123.955 -2.216 RESID 151 (L): C 179.081 179.081 177.612 1.469 RESID 151 (L): CA 57.887 57.887 57.753 0.134 RESID 151 (L): CB 40.276 40.276 42.406 -2.130 RESID 151 (L): H 8.088 8.088 8.206 -0.118 RESID 152 (D): N 116.919 116.919 116.113 0.806 RESID 152 (D): CA 54.733 54.733 53.315 1.418 RESID 152 (D): CB 37.577 37.577 41.064 -3.487 RESID 152 (D): H 8.280 8.280 8.480 -0.200 RESID 154 (R): C 175.767 175.767 175.649 0.118 RESID 154 (R): CA 53.765 53.765 53.660 0.105 RESID 154 (R): CB 31.828 31.828 32.513 -0.685 RESID 155 (Q): N 127.597 127.597 125.157 2.440 RESID 155 (Q): C 177.138 177.138 176.153 0.985 RESID 155 (Q): CA 55.402 55.402 56.000 -0.598 RESID 155 (Q): CB 26.369 26.369 28.943 -2.574 RESID 155 (Q): H 7.702 7.702 7.675 0.027 RESID 156 (G): N 116.971 116.971 113.557 3.414 RESID 156 (G): C 173.487 173.487 174.852 -1.365 RESID 156 (G): CA 44.620 44.620 43.371 1.249 RESID 156 (G): H 9.766 9.766 8.998 0.768 RESID 157 (P): C 177.024 177.024 177.229 -0.205 RESID 157 (P): CA 65.236 65.236 64.674 0.562 RESID 158 (K): N 115.398 115.398 116.014 -0.616 RESID 158 (K): C 175.647 175.647 175.710 -0.063 RESID 158 (K): CA 53.552 53.552 55.276 -1.724 RESID 158 (K): CB 31.288 31.288 32.806 -1.518 RESID 158 (K): H 8.449 8.449 8.048 0.401 RESID 159 (E): N 126.015 126.015 122.070 3.945 RESID 159 (E): C 174.613 174.613 174.873 -0.260 RESID 159 (E): CA 53.094 53.094 53.584 -0.490 RESID 159 (E): CB 30.960 30.960 30.303 0.657 RESID 159 (E): H 6.965 6.965 7.547 -0.582 RESID 160 (P): C 177.549 177.549 176.963 0.586 RESID 160 (P): CA 62.981 62.981 63.220 -0.239 RESID 160 (P): CB 31.569 31.569 32.132 -0.562 RESID 161 (F): N 128.330 128.330 125.350 2.980 RESID 161 (F): C 176.802 176.802 176.997 -0.195 RESID 161 (F): CA 62.509 62.509 62.190 0.319 RESID 161 (F): CB 38.425 38.425 39.699 -1.274 RESID 161 (F): H 9.365 9.365 9.158 0.207 RESID 162 (R): N 115.935 115.935 117.218 -1.283 RESID 162 (R): C 177.306 177.306 177.511 -0.205 RESID 162 (R): CA 59.309 59.309 59.312 -0.003 RESID 162 (R): CB 28.973 28.973 29.197 -0.224 RESID 162 (R): H 8.955 8.955 8.634 0.321 RESID 163 (D): N 119.341 119.341 120.757 -1.416 RESID 163 (D): C 178.200 178.200 178.030 0.170 RESID 163 (D): CA 56.673 56.673 56.901 -0.228 RESID 163 (D): CB 39.404 39.404 40.698 -1.294 RESID 163 (D): H 6.915 6.915 7.755 -0.840 RESID 164 (Y): N 124.517 124.517 122.573 1.944 RESID 164 (Y): C 176.010 176.010 177.387 -1.377 RESID 164 (Y): CA 59.022 59.022 60.492 -1.470 RESID 164 (Y): CB 37.334 37.334 38.216 -0.882 RESID 164 (Y): H 7.449 7.449 7.636 -0.187 RESID 165 (V): N 120.308 120.308 118.711 1.597 RESID 165 (V): C 177.809 177.809 178.194 -0.385 RESID 165 (V): CA 66.119 66.119 66.884 -0.765 RESID 165 (V): CB 30.516 30.516 30.371 0.145 RESID 165 (V): H 8.233 8.233 7.946 0.287 RESID 166 (D): N 118.556 118.556 119.664 -1.108 RESID 166 (D): C 178.967 178.967 178.766 0.201 RESID 166 (D): CA 57.397 57.397 57.548 -0.151 RESID 166 (D): CB 40.402 40.402 40.185 0.217 RESID 166 (D): H 7.477 7.477 7.809 -0.332 RESID 167 (R): N 119.305 119.305 120.280 -0.975 RESID 167 (R): C 179.130 179.130 178.465 0.665 RESID 167 (R): CA 59.632 59.632 59.335 0.297 RESID 167 (R): CB 29.301 29.301 30.284 -0.983 RESID 167 (R): H 7.763 7.763 7.866 -0.103 RESID 168 (F): N 124.615 124.615 120.952 3.663 RESID 168 (F): CA 61.879 61.879 61.739 0.140 RESID 168 (F): H 8.964 8.964 8.604 0.360 RESID 193 (N): C 175.073 175.073 173.918 1.155 RESID 193 (N): CA 52.412 52.412 53.040 -0.628 RESID 193 (N): CB 37.527 37.527 40.022 -2.494 RESID 194 (A): N 124.930 124.930 122.585 2.345 RESID 194 (A): C 175.707 175.707 177.003 -1.296 RESID 194 (A): CA 51.299 51.299 52.005 -0.706 RESID 194 (A): CB 17.885 17.885 19.588 -1.704 RESID 194 (A): H 7.170 7.170 7.445 -0.275 RESID 195 (N): N 119.594 119.594 119.716 -0.122 RESID 195 (N): C 172.979 172.979 175.282 -2.303 RESID 195 (N): CA 50.967 50.967 52.113 -1.146 RESID 195 (N): CB 34.808 34.808 37.355 -2.547 RESID 195 (N): H 8.983 8.983 8.376 0.607 RESID 196 (P): C 178.957 178.957 178.137 0.820 RESID 196 (P): CA 66.313 66.313 66.241 0.072 RESID 196 (P): CB 31.188 31.188 31.771 -0.583 RESID 197 (D): N 115.874 115.874 117.163 -1.289 RESID 197 (D): C 179.114 179.114 178.493 0.621 RESID 197 (D): CA 56.882 56.882 56.602 0.279 RESID 197 (D): CB 40.320 40.320 40.337 -0.017 RESID 197 (D): H 7.625 7.625 8.689 -1.064 RESID 198 (C): N 116.924 116.924 119.768 -2.844 RESID 198 (C): C 176.465 176.465 176.118 0.347 RESID 198 (C): CA 63.169 63.169 61.854 1.315 RESID 198 (C): CB 27.167 27.167 28.295 -1.128 RESID 198 (C): H 8.464 8.464 8.883 -0.419 RESID 199 (K): N 122.133 122.133 120.719 1.414 RESID 199 (K): C 178.115 178.115 178.511 -0.396 RESID 199 (K): CA 60.964 60.964 60.069 0.895 RESID 199 (K): CB 31.361 31.361 32.212 -0.851 RESID 199 (K): H 9.412 9.412 8.467 0.945 RESID 200 (T): N 113.262 113.262 114.964 -1.702 RESID 200 (T): C 176.415 176.415 176.538 -0.123 RESID 200 (T): CA 66.219 66.219 66.569 -0.350 RESID 200 (T): CB 68.297 68.297 68.652 -0.355 RESID 200 (T): H 7.494 7.494 7.555 -0.061 RESID 201 (I): N 122.732 122.732 120.816 1.916 RESID 201 (I): C 178.415 178.415 178.250 0.165 RESID 201 (I): CA 63.967 63.967 64.171 -0.204 RESID 201 (I): CB 37.242 37.242 37.848 -0.606 RESID 201 (I): H 6.728 6.728 7.101 -0.373 RESID 202 (L): N 119.251 119.251 119.945 -0.694 RESID 202 (L): C 180.658 180.658 178.864 1.794 RESID 202 (L): CA 57.064 57.064 57.775 -0.711 RESID 202 (L): CB 40.987 40.987 41.361 -0.374 RESID 202 (L): H 8.385 8.385 8.420 -0.035 RESID 203 (K): N 119.240 119.240 117.512 1.728 RESID 203 (K): C 178.347 178.347 177.116 1.231 RESID 203 (K): CA 58.297 58.297 58.265 0.032 RESID 203 (K): CB 30.704 30.704 32.204 -1.500 RESID 203 (K): H 8.395 8.395 8.561 -0.166 RESID 204 (A): N 120.584 120.584 121.480 -0.896 RESID 204 (A): C 178.811 178.811 177.421 1.390 RESID 204 (A): CA 52.939 52.939 51.859 1.080 RESID 204 (A): CB 17.462 17.462 19.303 -1.841 RESID 204 (A): H 7.115 7.115 7.437 -0.322 RESID 205 (L): N 118.684 118.684 120.259 -1.575 RESID 205 (L): C 178.468 178.468 177.483 0.985 RESID 205 (L): CA 55.890 55.890 54.113 1.777 RESID 205 (L): CB 41.404 41.404 42.799 -1.395 RESID 205 (L): H 7.352 7.352 7.184 0.168 RESID 206 (G): N 104.984 104.984 107.553 -2.569 RESID 206 (G): C 171.732 171.732 174.628 -2.896 RESID 206 (G): CA 43.912 43.912 44.374 -0.462 RESID 206 (G): H 7.381 7.381 8.369 -0.988 RESID 207 (P): C 178.227 178.227 177.648 0.579 RESID 207 (P): CA 63.017 63.017 63.807 -0.790 RESID 207 (P): CB 30.945 30.945 32.033 -1.088 RESID 208 (G): N 110.320 110.320 106.503 3.817 RESID 208 (G): C 174.622 174.622 173.520 1.102 RESID 208 (G): CA 44.911 44.911 44.421 0.490 RESID 208 (G): H 8.686 8.686 8.288 0.398 RESID 209 (A): N 123.707 123.707 124.962 -1.255 RESID 209 (A): C 177.737 177.737 177.456 0.281 RESID 209 (A): CA 52.003 52.003 52.438 -0.435 RESID 209 (A): CB 18.744 18.744 19.461 -0.717 RESID 209 (A): H 7.150 7.150 7.800 -0.650 RESID 210 (T): N 113.619 113.619 118.619 -5.000 RESID 210 (T): C 175.876 175.876 175.885 -0.009 RESID 210 (T): CA 60.024 60.024 61.223 -1.199 RESID 210 (T): CB 70.901 70.901 70.053 0.848 RESID 210 (T): H 8.527 8.527 7.804 0.723 RESID 211 (L): N 122.955 122.955 126.474 -3.519 RESID 211 (L): C 179.156 179.156 178.041 1.115 RESID 211 (L): CA 57.708 57.708 58.122 -0.414 RESID 211 (L): CB 40.105 40.105 41.476 -1.371 RESID 211 (L): H 8.744 8.744 8.762 -0.018 RESID 212 (E): N 117.895 117.895 117.209 0.686 RESID 212 (E): C 179.562 179.562 178.677 0.885 RESID 212 (E): CA 59.890 59.890 59.545 0.344 RESID 212 (E): CB 28.175 28.175 28.521 -0.346 RESID 212 (E): H 8.475 8.475 8.936 -0.461 RESID 213 (E): N 120.952 120.952 120.428 0.524 RESID 213 (E): C 180.145 180.145 179.323 0.822 RESID 213 (E): CA 58.972 58.972 58.890 0.082 RESID 213 (E): CB 28.702 28.702 29.380 -0.678 RESID 213 (E): H 7.697 7.697 7.383 0.314 RESID 214 (M): N 120.336 120.336 119.073 1.263 RESID 214 (M): C 177.479 177.479 178.405 -0.926 RESID 214 (M): CA 59.799 59.799 59.739 0.060 RESID 214 (M): CB 32.189 32.189 32.654 -0.465 RESID 214 (M): H 8.425 8.425 8.428 -0.003 RESID 215 (M): N 117.288 117.288 119.464 -2.176 RESID 215 (M): C 179.727 179.727 177.918 1.809 RESID 215 (M): CA 58.940 58.940 58.470 0.470 RESID 215 (M): CB 31.779 31.779 32.262 -0.483 RESID 215 (M): H 8.724 8.724 8.395 0.329 RESID 216 (T): N 117.071 117.071 112.540 4.531 RESID 216 (T): C 176.723 176.723 177.067 -0.344 RESID 216 (T): CA 66.075 66.075 65.925 0.150 RESID 216 (T): CB 68.086 68.086 68.624 -0.538 RESID 216 (T): H 8.249 8.249 8.025 0.224 RESID 217 (A): N 123.326 123.326 125.260 -1.934 RESID 217 (A): C 179.598 179.598 178.910 0.688 RESID 217 (A): CA 54.428 54.428 54.510 -0.081 RESID 217 (A): CB 18.026 18.026 18.449 -0.423 RESID 217 (A): H 7.888 7.888 8.259 -0.371 RESID 218 (C): N 111.345 111.345 115.978 -4.633 RESID 218 (C): C 175.569 175.569 174.114 1.455 RESID 218 (C): CA 59.945 59.945 58.065 1.880 RESID 218 (C): CB 27.627 27.627 27.040 0.587 RESID 218 (C): H 7.323 7.323 7.738 -0.415 RESID 219 (Q): N 122.489 122.489 121.520 0.969 RESID 219 (Q): C 176.515 176.515 176.454 0.061 RESID 219 (Q): CA 57.867 57.867 57.263 0.604 RESID 219 (Q): CB 27.685 27.685 28.675 -0.990 RESID 219 (Q): H 7.449 7.449 7.417 0.032 RESID 220 (G): N 109.961 109.961 114.194 -4.233 RESID 220 (G): C 174.537 174.537 174.167 0.370 RESID 220 (G): CA 44.908 44.908 45.498 -0.590 RESID 220 (G): H 8.537 8.537 8.661 -0.124 N HA C CA CB H RESID 3 (V): 0.280 ----- -0.312 -1.497 -1.923 -0.184 RESID 4 (Q): 0.656 ----- 1.577 0.479 0.141 -0.125 RESID 5 (N): 3.597 ----- -0.128 -2.769 -1.704 -0.032 RESID 6 (L): -3.445 ----- 0.304 0.203 -0.011 -0.437 RESID 7 (Q): -2.325 ----- -0.358 0.234 -1.719 -1.278 RESID 8 (G): 0.437 ----- 0.045 0.117 ----- 0.241 RESID 9 (Q): 0.362 ----- -0.548 -1.265 -0.947 0.102 RESID 10 (M): -1.040 ----- -0.640 0.220 -0.475 -0.200 RESID 11 (V): 4.796 ----- 0.328 0.711 -1.108 0.195 RESID 12 (H): -0.249 ----- ----- 0.291 0.885 -0.027 RESID 13 (Q): -0.692 ----- -0.642 -0.718 0.659 -0.032 RESID 14 (A): -1.134 ----- 0.180 -0.583 -1.680 -0.162 RESID 15 (I): -1.252 ----- -1.673 -0.485 -0.545 -0.227 RESID 16 (S): 0.647 ----- -0.012 -2.181 -0.459 0.166 RESID 17 (P): ----- ----- 0.544 -0.577 -0.716 ----- RESID 18 (R): -0.399 ----- 1.010 -1.139 -0.856 -0.749 RESID 19 (T): 4.016 ----- -0.647 0.118 -0.506 0.281 RESID 20 (L): -1.667 ----- -1.004 -0.325 -1.295 -0.617 RESID 21 (N): -1.291 ----- -0.191 -0.332 -0.163 0.185 RESID 22 (A): -1.216 ----- ----- -0.683 -0.771 -0.332 RESID 23 (W): ----- ----- -2.222 -1.931 ----- ----- RESID 24 (V): -1.043 ----- 0.751 0.011 -1.147 0.008 RESID 25 (K): -2.418 ----- 0.187 -0.115 -1.078 0.134 RESID 26 (V): ----- ----- -0.595 -1.247 ----- ----- RESID 27 (V): 1.374 ----- 1.596 -1.047 ----- -0.043 RESID 28 (E): 1.100 ----- -0.675 -0.521 -0.522 0.659 RESID 29 (E): -1.937 ----- -0.185 -0.009 -0.471 0.003 RESID 30 (K): -3.545 ----- 1.071 0.982 1.546 0.060 RESID 31 (A): 0.243 ----- -2.622 -1.731 -1.840 0.524 RESID 32 (F): -3.788 ----- 0.201 1.770 -1.103 -0.823 RESID 33 (S): -4.190 ----- -0.847 -0.950 -0.646 -0.420 RESID 34 (P): ----- ----- 0.206 0.411 -0.933 ----- RESID 35 (E): -1.297 ----- -1.357 -0.631 -0.182 -0.305 RESID 36 (V): -2.370 ----- -1.014 -1.415 -0.895 0.240 RESID 37 (I): -1.088 ----- 0.299 0.918 -1.067 -0.148 RESID 38 (P): ----- ----- 1.153 -0.942 -1.887 ----- RESID 39 (M): -0.224 ----- -1.011 0.412 -0.477 -0.508 RESID 40 (F): -0.111 ----- 1.643 -0.154 -1.182 -0.231 RESID 41 (S): -0.700 ----- -0.892 0.788 ----- 0.259 RESID 42 (A): -2.562 ----- 0.452 -0.382 -1.135 0.138 RESID 43 (L): ----- ----- -1.603 -1.226 ----- ----- RESID 44 (S): -2.548 ----- 1.179 -0.206 0.575 -0.454 RESID 45 (E): 3.761 ----- 0.586 0.390 -0.833 -0.206 RESID 46 (G): 4.993 ----- 0.436 0.268 ----- 0.619 RESID 47 (A): -4.276 ----- 1.421 0.599 -0.216 -0.010 RESID 48 (T): -6.330 ----- 0.004 -0.739 0.037 0.652 RESID 49 (P): ----- ----- -1.430 0.493 -1.881 ----- RESID 50 (Q): -0.861 ----- 1.046 0.689 0.079 -0.161 RESID 51 (D): 0.239 ----- -0.856 -0.120 0.112 0.200 RESID 52 (L): 0.447 ----- -0.027 -0.495 -2.401 -0.308 RESID 53 (N): 0.572 ----- 0.203 -0.343 -1.615 0.195 RESID 54 (T): 1.442 ----- 0.340 -0.003 -1.302 0.300 RESID 55 (M): 0.531 ----- 0.539 2.050 0.284 -0.058 RESID 56 (L): 1.387 ----- -0.590 0.267 -1.172 0.523 RESID 57 (N): -2.076 ----- -0.880 -1.747 -1.119 -0.229 RESID 58 (T): -4.384 ----- -0.633 -2.349 -0.226 -0.382 RESID 59 (V): 4.125 ----- -0.625 2.617 -0.319 -0.206 RESID 60 (G): 2.087 ----- -0.790 -2.318 ----- 0.693 RESID 61 (G): 0.473 ----- -1.446 -1.089 ----- -0.179 RESID 62 (H): -2.790 ----- ----- -0.561 0.635 0.481 RESID 63 (Q): -4.900 ----- 1.050 0.422 -1.433 0.331 RESID 64 (A): 0.397 ----- 1.394 -0.124 -0.971 0.079 RESID 65 (A): -0.126 ----- -0.262 -0.485 -1.164 -0.354 RESID 66 (M): -2.880 ----- 1.184 -1.869 -2.278 -0.182 RESID 67 (Q): 1.019 ----- 0.040 -0.183 -1.253 -0.005 RESID 68 (M): 0.667 ----- 0.902 -1.221 -0.849 -0.098 RESID 69 (L): 3.395 ----- -0.336 0.535 -0.532 -0.107 RESID 70 (K): -0.885 ----- 0.186 -0.965 -1.511 -0.078 RESID 71 (E): 0.940 ----- 0.208 -0.296 -1.183 0.205 RESID 72 (T): 0.217 ----- -0.580 0.119 -0.676 0.046 RESID 73 (I): 0.660 ----- -0.386 0.500 -0.749 -0.269 RESID 74 (N): -1.530 ----- 1.489 -1.401 -1.591 -0.391 RESID 75 (E): 1.444 ----- 0.807 -0.778 -1.215 0.028 RESID 76 (E): 2.180 ----- 0.928 -0.655 -2.196 -0.010 RESID 77 (A): 3.001 ----- -0.694 -0.446 -1.325 0.302 RESID 78 (A): -1.146 ----- 1.629 -0.277 -1.493 -0.207 RESID 79 (E): 1.977 ----- 0.020 -0.624 -1.378 0.057 RESID 80 (W): -0.479 ----- 1.717 0.767 -0.743 -0.259 RESID 81 (D): 1.971 ----- 0.204 0.384 -0.765 -0.067 RESID 82 (R): 1.396 ----- 0.124 0.542 -0.620 0.392 RESID 83 (L): -0.210 ----- -0.877 -1.515 -1.039 -0.325 RESID 84 (H): 2.872 ----- ----- -0.195 -2.004 -0.269 RESID 85 (P): ----- ----- 0.329 0.142 -1.494 ----- RESID 86 (V): -2.633 ----- 0.526 -1.536 -0.503 -0.156 RESID 87 (H): -0.892 ----- ----- -0.104 -2.453 0.253 RESID 88 (A): -1.402 ----- -0.379 -0.481 -0.651 -0.032 RESID 89 (G): 1.151 ----- -1.715 -0.156 ----- 0.665 RESID 90 (P): ----- ----- 0.591 0.056 -1.157 ----- RESID 91 (I): 0.663 ----- -0.440 0.147 0.428 0.073 RESID 92 (A): 0.236 ----- -1.862 -0.850 -1.500 -0.111 RESID 93 (P): ----- ----- 1.116 -1.003 -1.258 ----- RESID 94 (G): 8.322 ----- 0.369 0.090 ----- 0.551 RESID 95 (Q): 1.184 ----- 0.178 -0.264 -1.898 0.031 RESID 96 (M): 1.466 ----- 0.845 -0.372 -1.099 0.138 RESID 97 (R): -1.604 ----- -0.814 -1.363 -1.843 0.213 RESID 98 (E): 0.672 ----- -0.704 -0.648 -0.805 -0.140 RESID 99 (P): ----- ----- 0.762 0.194 ----- ----- RESID 100 (R): 1.648 ----- 0.015 -2.405 -2.144 1.229 RESID 101 (G): 7.733 ----- -0.108 0.742 ----- 2.355 RESID 102 (S): -1.071 ----- 0.979 -1.192 -1.288 0.728 RESID 103 (D): -0.065 ----- 1.848 -0.603 0.283 -0.092 RESID 104 (I): 7.085 ----- -3.805 1.258 -1.703 -0.070 RESID 105 (A): -5.561 ----- -0.129 -1.569 -1.610 -0.670 RESID 106 (G): -3.846 ----- -1.613 -1.230 ----- -0.490 RESID 107 (T): -1.616 ----- 1.576 -1.023 -0.907 0.248 RESID 108 (T): -7.898 ----- 0.252 -1.375 -0.665 -0.521 RESID 109 (S): -3.446 ----- 1.039 -3.329 1.298 -0.847 RESID 110 (T): -4.091 ----- 0.386 -1.851 0.466 0.461 RESID 111 (L): -1.147 ----- -0.065 -1.434 -1.743 0.133 RESID 112 (Q): -3.246 ----- 1.924 -0.351 -0.785 -0.750 RESID 113 (E): 3.205 ----- -1.387 -1.143 -0.451 -0.950 RESID 114 (Q): -1.359 ----- -0.565 0.189 -2.010 -0.283 RESID 115 (I): -1.607 ----- 1.395 0.128 -0.365 -0.105 RESID 116 (G): 3.111 ----- 0.506 -0.059 ----- -0.019 RESID 117 (W): 0.668 ----- 0.328 3.323 -2.843 0.471 RESID 118 (M): -1.017 ----- 0.193 0.454 0.810 0.145 RESID 119 (T): -3.923 ----- -1.166 -0.574 0.136 0.057 RESID 120 (H): 0.038 ----- ----- -0.012 -2.787 -0.629 RESID 121 (N): -0.324 ----- -0.734 -2.401 0.850 -0.007 RESID 123 (P): ----- ----- 1.170 0.900 -0.382 ----- RESID 124 (I): 0.837 ----- 1.467 1.515 -0.719 -0.480 RESID 125 (P): ----- ----- -0.267 0.154 -1.711 ----- RESID 126 (V): -2.500 ----- -0.632 -0.466 -0.941 0.930 RESID 127 (G): -1.938 ----- -1.071 -0.670 ----- -0.894 RESID 128 (E): -0.262 ----- 0.685 -1.953 -0.671 -0.025 RESID 129 (I): 1.212 ----- -1.271 1.339 0.467 -0.027 RESID 130 (Y): -2.938 ----- 0.920 -4.460 -1.950 -0.538 RESID 131 (K): -2.711 ----- -0.881 0.228 -1.078 0.080 RESID 132 (R): -1.534 ----- 0.394 -0.136 -1.727 -0.321 RESID 133 (W): 3.651 ----- -0.537 -0.871 -0.114 0.301 RESID 134 (I): -0.647 ----- -0.048 -0.829 -0.580 0.447 RESID 135 (I): 1.550 ----- 0.366 0.381 -1.137 0.587 RESID 136 (L): 1.984 ----- 1.830 0.351 -1.091 -0.025 RESID 137 (G): 1.519 ----- -0.584 -0.106 ----- 0.105 RESID 138 (L): 0.515 ----- 0.211 -0.192 -0.614 0.993 RESID 139 (N): 0.329 ----- 0.295 0.070 0.190 0.243 RESID 140 (K): -0.354 ----- -0.250 0.027 -0.830 -0.105 RESID 141 (I): 0.308 ----- -0.075 -0.461 -0.783 -0.132 RESID 142 (V): -0.105 ----- 1.102 -0.595 -0.716 0.316 RESID 143 (R): -1.053 ----- -0.170 -0.670 -1.471 -0.559 RESID 144 (M): 0.759 ----- ----- 1.580 -0.502 -0.035 RESID 150 (I): ----- ----- -0.288 -7.735 ----- ----- RESID 151 (L): -2.216 ----- 1.469 0.134 -2.130 -0.118 RESID 152 (D): 0.806 ----- ----- 1.418 -3.487 -0.200 RESID 154 (R): ----- ----- 0.118 0.105 -0.685 ----- RESID 155 (Q): 2.440 ----- 0.985 -0.598 -2.574 0.027 RESID 156 (G): 3.414 ----- -1.365 1.249 ----- 0.768 RESID 157 (P): ----- ----- -0.205 0.562 ----- ----- RESID 158 (K): -0.616 ----- -0.063 -1.724 -1.518 0.401 RESID 159 (E): 3.945 ----- -0.260 -0.490 0.657 -0.582 RESID 160 (P): ----- ----- 0.586 -0.239 -0.562 ----- RESID 161 (F): 2.980 ----- -0.195 0.319 -1.274 0.207 RESID 162 (R): -1.283 ----- -0.205 -0.003 -0.224 0.321 RESID 163 (D): -1.416 ----- 0.170 -0.228 -1.294 -0.840 RESID 164 (Y): 1.944 ----- -1.377 -1.470 -0.882 -0.187 RESID 165 (V): 1.597 ----- -0.385 -0.765 0.145 0.287 RESID 166 (D): -1.108 ----- 0.201 -0.151 0.217 -0.332 RESID 167 (R): -0.975 ----- 0.665 0.297 -0.983 -0.103 RESID 168 (F): 3.663 ----- ----- 0.140 ----- 0.360 RESID 193 (N): ----- ----- 1.155 -0.628 -2.494 ----- RESID 194 (A): 2.345 ----- -1.296 -0.706 -1.704 -0.275 RESID 195 (N): -0.122 ----- -2.303 -1.146 -2.547 0.607 RESID 196 (P): ----- ----- 0.820 0.072 -0.583 ----- RESID 197 (D): -1.289 ----- 0.621 0.279 -0.017 -1.064 RESID 198 (C): -2.844 ----- 0.347 1.315 -1.128 -0.419 RESID 199 (K): 1.414 ----- -0.396 0.895 -0.851 0.945 RESID 200 (T): -1.702 ----- -0.123 -0.350 -0.355 -0.061 RESID 201 (I): 1.916 ----- 0.165 -0.204 -0.606 -0.373 RESID 202 (L): -0.694 ----- 1.794 -0.711 -0.374 -0.035 RESID 203 (K): 1.728 ----- 1.231 0.032 -1.500 -0.166 RESID 204 (A): -0.896 ----- 1.390 1.080 -1.841 -0.322 RESID 205 (L): -1.575 ----- 0.985 1.777 -1.395 0.168 RESID 206 (G): -2.569 ----- -2.896 -0.462 ----- -0.988 RESID 207 (P): ----- ----- 0.579 -0.790 -1.088 ----- RESID 208 (G): 3.817 ----- 1.102 0.490 ----- 0.398 RESID 209 (A): -1.255 ----- 0.281 -0.435 -0.717 -0.650 RESID 210 (T): -5.000 ----- -0.009 -1.199 0.848 0.723 RESID 211 (L): -3.519 ----- 1.115 -0.414 -1.371 -0.018 RESID 212 (E): 0.686 ----- 0.885 0.344 -0.346 -0.461 RESID 213 (E): 0.524 ----- 0.822 0.082 -0.678 0.314 RESID 214 (M): 1.263 ----- -0.926 0.060 -0.465 -0.003 RESID 215 (M): -2.176 ----- 1.809 0.470 -0.483 0.329 RESID 216 (T): 4.531 ----- -0.344 0.150 -0.538 0.224 RESID 217 (A): -1.934 ----- 0.688 -0.081 -0.423 -0.371 RESID 218 (C): -4.633 ----- 1.455 1.880 0.587 -0.415 RESID 219 (Q): 0.969 ----- 0.061 0.604 -0.990 0.032 RESID 220 (G): -4.233 ----- 0.370 -0.590 ----- -0.124 DATA CS_STAT_INFO N RMS: 2.573 ppm Count: 168 Average Difference: 0.142 +/- 2.577 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.990 ppm Count: 179 Average Difference: -0.065 +/- 0.990 ppm DATA CS_STAT_INFO CA RMS: 1.191 ppm Count: 188 Average Difference: 0.319 +/- 1.150 ppm DATA CS_STAT_INFO CB RMS: 1.268 ppm Count: 164 Average Difference: 0.906 +/- 0.890 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 168 Average Difference: 0.010 +/- 0.460 ppm ############################################################################ For conformer 74: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 118.209 3.588 RESID 2 (I): C 175.076 175.076 174.266 0.810 RESID 2 (I): CA 60.065 60.065 58.949 1.116 RESID 2 (I): CB 36.922 36.922 40.236 -3.314 RESID 2 (I): H 8.833 8.833 8.122 0.711 RESID 3 (V): N 123.386 123.386 123.524 -0.138 RESID 3 (V): C 173.600 173.600 174.636 -1.036 RESID 3 (V): CA 58.889 58.889 60.295 -1.406 RESID 3 (V): CB 34.329 34.329 36.198 -1.869 RESID 3 (V): H 8.866 8.866 9.088 -0.222 RESID 4 (Q): N 122.509 122.509 120.925 1.584 RESID 4 (Q): C 176.878 176.878 176.077 0.801 RESID 4 (Q): CA 54.598 54.598 54.134 0.464 RESID 4 (Q): CB 29.830 29.830 30.018 -0.188 RESID 4 (Q): H 8.295 8.295 8.475 -0.180 RESID 5 (N): N 124.919 124.919 122.202 2.717 RESID 5 (N): C 177.265 177.265 177.455 -0.190 RESID 5 (N): CA 50.735 50.735 53.266 -2.531 RESID 5 (N): CB 38.044 38.044 38.899 -0.855 RESID 5 (N): H 8.826 8.826 8.820 0.006 RESID 6 (L): N 119.054 119.054 122.023 -2.969 RESID 6 (L): C 178.117 178.117 177.893 0.224 RESID 6 (L): CA 57.091 57.091 57.218 -0.127 RESID 6 (L): CB 40.486 40.486 40.672 -0.187 RESID 6 (L): H 8.122 8.122 8.576 -0.454 RESID 7 (Q): N 116.418 116.418 117.835 -1.417 RESID 7 (Q): C 176.219 176.219 176.465 -0.246 RESID 7 (Q): CA 55.744 55.744 55.563 0.181 RESID 7 (Q): CB 27.704 27.704 28.709 -1.005 RESID 7 (Q): H 7.508 7.508 7.799 -0.291 RESID 8 (G): N 108.195 108.195 106.726 1.469 RESID 8 (G): C 174.173 174.173 174.009 0.164 RESID 8 (G): CA 44.989 44.989 45.046 -0.057 RESID 8 (G): H 8.030 8.030 7.544 0.486 RESID 9 (Q): N 120.479 120.479 119.015 1.464 RESID 9 (Q): C 175.131 175.131 175.559 -0.428 RESID 9 (Q): CA 53.889 53.889 54.857 -0.968 RESID 9 (Q): CB 28.735 28.735 29.226 -0.491 RESID 9 (Q): H 7.856 7.856 8.122 -0.266 RESID 10 (M): N 121.290 121.290 121.045 0.245 RESID 10 (M): C 175.928 175.928 176.310 -0.382 RESID 10 (M): CA 53.759 53.759 54.156 -0.397 RESID 10 (M): CB 30.347 30.347 31.163 -0.816 RESID 10 (M): H 8.403 8.403 8.554 -0.151 RESID 11 (V): N 120.364 120.364 116.789 3.575 RESID 11 (V): C 174.208 174.208 174.255 -0.047 RESID 11 (V): CA 59.235 59.235 58.679 0.556 RESID 11 (V): CB 34.606 34.606 35.583 -0.977 RESID 11 (V): H 9.036 9.036 8.829 0.207 RESID 12 (H): N 121.877 121.877 122.798 -0.921 RESID 12 (H): CA 56.827 56.827 56.324 0.503 RESID 12 (H): CB 31.713 31.713 30.840 0.873 RESID 12 (H): H 8.642 8.642 8.520 0.122 RESID 13 (Q): N 126.102 126.102 126.956 -0.854 RESID 13 (Q): C 173.703 173.703 174.153 -0.450 RESID 13 (Q): CA 53.626 53.626 54.151 -0.525 RESID 13 (Q): CB 31.524 31.524 30.732 0.792 RESID 13 (Q): H 7.905 7.905 7.748 0.157 RESID 14 (A): N 125.798 125.798 127.035 -1.237 RESID 14 (A): C 178.115 178.115 178.062 0.053 RESID 14 (A): CA 51.739 51.739 52.174 -0.435 RESID 14 (A): CB 18.009 18.009 19.703 -1.694 RESID 14 (A): H 8.248 8.248 8.373 -0.125 RESID 15 (I): N 121.853 121.853 118.256 3.597 RESID 15 (I): C 174.670 174.670 176.158 -1.488 RESID 15 (I): CA 61.604 61.604 61.388 0.216 RESID 15 (I): CB 37.613 37.613 38.166 -0.553 RESID 15 (I): H 8.207 8.207 8.373 -0.166 RESID 16 (S): N 123.681 123.681 121.059 2.622 RESID 16 (S): C 174.298 174.298 174.525 -0.227 RESID 16 (S): CA 55.823 55.823 56.436 -0.613 RESID 16 (S): CB 63.057 63.057 64.127 -1.071 RESID 16 (S): H 8.391 8.391 8.446 -0.055 RESID 17 (P): C 178.827 178.827 177.988 0.839 RESID 17 (P): CA 65.038 65.038 65.168 -0.130 RESID 17 (P): CB 31.142 31.142 31.740 -0.598 RESID 18 (R): N 116.467 116.467 117.051 -0.584 RESID 18 (R): C 179.351 179.351 177.824 1.527 RESID 18 (R): CA 58.853 58.853 59.656 -0.803 RESID 18 (R): CB 28.926 28.926 29.872 -0.946 RESID 18 (R): H 7.914 7.914 7.628 0.286 RESID 19 (T): N 119.838 119.838 117.601 2.237 RESID 19 (T): C 175.796 175.796 176.513 -0.717 RESID 19 (T): CA 65.919 65.919 67.034 -1.115 RESID 19 (T): CB 67.762 67.762 68.344 -0.582 RESID 19 (T): H 7.620 7.620 7.346 0.274 RESID 20 (L): N 121.383 121.383 122.789 -1.406 RESID 20 (L): C 178.591 178.591 178.165 0.426 RESID 20 (L): CA 57.802 57.802 58.318 -0.516 RESID 20 (L): CB 40.426 40.426 41.923 -1.498 RESID 20 (L): H 7.963 7.963 8.471 -0.508 RESID 21 (N): N 116.284 116.284 117.441 -1.157 RESID 21 (N): C 177.526 177.526 177.428 0.098 RESID 21 (N): CA 55.679 55.679 56.616 -0.937 RESID 21 (N): CB 37.657 37.657 38.159 -0.502 RESID 21 (N): H 8.518 8.518 8.317 0.201 RESID 22 (A): N 122.464 122.464 123.789 -1.325 RESID 22 (A): CA 54.486 54.486 55.123 -0.637 RESID 22 (A): CB 17.409 17.409 18.111 -0.702 RESID 22 (A): H 7.686 7.686 8.053 -0.367 RESID 23 (W): C 175.906 175.906 178.039 -2.133 RESID 23 (W): CA 58.118 58.118 60.243 -2.125 RESID 24 (V): N 118.364 118.364 114.670 3.694 RESID 24 (V): C 178.306 178.306 177.737 0.569 RESID 24 (V): CA 66.121 66.121 65.414 0.707 RESID 24 (V): CB 30.675 30.675 31.305 -0.630 RESID 24 (V): H 8.211 8.211 8.145 0.066 RESID 25 (K): N 118.058 118.058 121.191 -3.133 RESID 25 (K): C 178.704 178.704 178.554 0.150 RESID 25 (K): CA 58.386 58.386 58.104 0.282 RESID 25 (K): CB 30.792 30.792 32.005 -1.212 RESID 25 (K): H 7.664 7.664 7.598 0.066 RESID 26 (V): C 177.469 177.469 178.153 -0.684 RESID 26 (V): CA 65.601 65.601 66.874 -1.273 RESID 27 (V): N 120.450 120.450 119.276 1.174 RESID 27 (V): C 179.017 179.017 177.857 1.160 RESID 27 (V): CA 65.332 65.332 66.091 -0.759 RESID 27 (V): H 7.267 7.267 7.461 -0.194 RESID 28 (E): N 120.013 120.013 118.439 1.574 RESID 28 (E): C 178.548 178.548 179.362 -0.814 RESID 28 (E): CA 58.829 58.829 59.252 -0.423 RESID 28 (E): CB 28.996 28.996 29.503 -0.507 RESID 28 (E): H 8.152 8.152 7.564 0.588 RESID 29 (E): N 116.341 116.341 118.862 -2.521 RESID 29 (E): C 178.425 178.425 178.537 -0.112 RESID 29 (E): CA 58.074 58.074 57.988 0.086 RESID 29 (E): CB 29.963 29.963 30.135 -0.172 RESID 29 (E): H 8.016 8.016 8.067 -0.051 RESID 30 (K): N 115.917 115.917 120.705 -4.788 RESID 30 (K): C 176.723 176.723 175.772 0.951 RESID 30 (K): CA 54.979 54.979 54.036 0.943 RESID 30 (K): CB 31.428 31.428 30.272 1.156 RESID 30 (K): H 8.305 8.305 8.337 -0.032 RESID 31 (A): N 123.568 123.568 123.478 0.090 RESID 31 (A): C 174.002 174.002 176.985 -2.983 RESID 31 (A): CA 52.659 52.659 54.608 -1.949 RESID 31 (A): CB 16.561 16.561 18.236 -1.675 RESID 31 (A): H 7.776 7.776 7.326 0.450 RESID 32 (F): N 113.734 113.734 113.991 -0.257 RESID 32 (F): C 174.655 174.655 174.086 0.569 RESID 32 (F): CA 57.609 57.609 54.716 2.893 RESID 32 (F): CB 36.684 36.684 37.654 -0.970 RESID 32 (F): H 7.165 7.165 7.173 -0.008 RESID 33 (S): N 114.771 114.771 118.314 -3.543 RESID 33 (S): C 173.330 173.330 174.718 -1.388 RESID 33 (S): CA 56.575 56.575 56.013 0.562 RESID 33 (S): CB 62.710 62.710 63.953 -1.244 RESID 33 (S): H 7.103 7.103 7.451 -0.348 RESID 34 (P): C 178.587 178.587 178.202 0.385 RESID 34 (P): CA 65.758 65.758 65.163 0.595 RESID 34 (P): CB 30.853 30.853 31.801 -0.948 RESID 35 (E): N 116.146 116.146 118.245 -2.099 RESID 35 (E): C 177.344 177.344 178.647 -1.303 RESID 35 (E): CA 58.325 58.325 58.809 -0.484 RESID 35 (E): CB 28.896 28.896 29.286 -0.390 RESID 35 (E): H 8.524 8.524 7.742 0.782 RESID 36 (V): N 117.234 117.234 119.781 -2.547 RESID 36 (V): C 176.812 176.812 177.611 -0.799 RESID 36 (V): CA 64.662 64.662 66.208 -1.546 RESID 36 (V): CB 30.815 30.815 31.734 -0.919 RESID 36 (V): H 8.182 8.182 7.934 0.248 RESID 37 (I): N 119.576 119.576 120.428 -0.852 RESID 37 (I): C 175.364 175.364 174.955 0.409 RESID 37 (I): CA 67.294 67.294 67.118 0.176 RESID 37 (I): CB 34.073 34.073 35.542 -1.469 RESID 37 (I): H 7.438 7.438 7.520 -0.082 RESID 38 (P): C 180.208 180.208 179.047 1.161 RESID 38 (P): CA 64.949 64.949 65.950 -1.001 RESID 38 (P): CB 29.647 29.647 31.588 -1.941 RESID 39 (M): N 116.366 116.366 116.579 -0.213 RESID 39 (M): C 177.328 177.328 178.348 -1.020 RESID 39 (M): CA 57.774 57.774 57.281 0.493 RESID 39 (M): CB 31.107 31.107 31.551 -0.444 RESID 39 (M): H 7.018 7.018 7.534 -0.516 RESID 40 (F): N 120.980 120.980 121.052 -0.072 RESID 40 (F): C 178.739 178.739 177.132 1.607 RESID 40 (F): CA 61.458 61.458 61.616 -0.158 RESID 40 (F): CB 37.615 37.615 38.878 -1.263 RESID 40 (F): H 8.748 8.748 8.951 -0.203 RESID 41 (S): N 114.837 114.837 115.023 -0.186 RESID 41 (S): C 175.784 175.784 176.713 -0.929 RESID 41 (S): CA 61.979 61.979 61.220 0.759 RESID 41 (S): H 8.327 8.327 8.135 0.192 RESID 42 (A): N 122.409 122.409 125.657 -3.248 RESID 42 (A): C 180.423 180.423 180.166 0.257 RESID 42 (A): CA 54.191 54.191 54.566 -0.375 RESID 42 (A): CB 17.418 17.418 18.641 -1.223 RESID 42 (A): H 7.703 7.703 7.610 0.093 RESID 43 (L): C 176.663 176.663 177.925 -1.262 RESID 43 (L): CA 55.701 55.701 56.564 -0.863 RESID 44 (S): N 109.630 109.630 111.126 -1.496 RESID 44 (S): C 174.789 174.789 173.383 1.406 RESID 44 (S): CA 57.060 57.060 57.878 -0.818 RESID 44 (S): CB 62.801 62.801 62.765 0.036 RESID 44 (S): H 7.083 7.083 7.417 -0.334 RESID 45 (E): N 125.573 125.573 120.944 4.629 RESID 45 (E): C 178.209 178.209 177.324 0.885 RESID 45 (E): CA 57.828 57.828 57.288 0.540 RESID 45 (E): CB 28.286 28.286 29.016 -0.730 RESID 45 (E): H 7.005 7.005 7.074 -0.069 RESID 46 (G): N 115.883 115.883 111.503 4.380 RESID 46 (G): C 174.335 174.335 174.246 0.089 RESID 46 (G): CA 45.438 45.438 45.135 0.303 RESID 46 (G): H 9.218 9.218 8.908 0.310 RESID 47 (A): N 120.289 120.289 124.642 -4.353 RESID 47 (A): C 178.457 178.457 177.294 1.163 RESID 47 (A): CA 52.699 52.699 51.986 0.713 RESID 47 (A): CB 19.300 19.300 19.344 -0.044 RESID 47 (A): H 7.425 7.425 7.451 -0.026 RESID 48 (T): N 109.456 109.456 115.567 -6.111 RESID 48 (T): C 174.625 174.625 174.645 -0.020 RESID 48 (T): CA 59.497 59.497 59.581 -0.084 RESID 48 (T): CB 68.913 68.913 68.811 0.102 RESID 48 (T): H 8.714 8.714 8.043 0.671 RESID 49 (P): C 176.943 176.943 178.610 -1.667 RESID 49 (P): CA 66.751 66.751 66.259 0.492 RESID 49 (P): CB 29.736 29.736 31.619 -1.883 RESID 50 (Q): N 116.430 116.430 117.217 -0.787 RESID 50 (Q): C 178.919 178.919 177.813 1.106 RESID 50 (Q): CA 59.693 59.693 59.143 0.550 RESID 50 (Q): CB 28.084 28.084 28.288 -0.204 RESID 50 (Q): H 8.343 8.343 7.971 0.372 RESID 51 (D): N 120.777 120.777 120.372 0.405 RESID 51 (D): C 178.224 178.224 179.047 -0.823 RESID 51 (D): CA 57.243 57.243 57.264 -0.021 RESID 51 (D): CB 40.659 40.659 40.559 0.100 RESID 51 (D): H 7.911 7.911 7.682 0.229 RESID 52 (L): N 120.348 120.348 119.951 0.397 RESID 52 (L): C 178.982 178.982 179.032 -0.050 RESID 52 (L): CA 57.719 57.719 58.210 -0.491 RESID 52 (L): CB 39.370 39.370 41.753 -2.383 RESID 52 (L): H 8.047 8.047 8.357 -0.310 RESID 53 (N): N 118.184 118.184 117.557 0.627 RESID 53 (N): C 178.149 178.149 177.879 0.270 RESID 53 (N): CA 56.040 56.040 56.141 -0.101 RESID 53 (N): CB 36.716 36.716 38.046 -1.330 RESID 53 (N): H 8.598 8.598 8.417 0.181 RESID 54 (T): N 120.221 120.221 118.637 1.584 RESID 54 (T): C 177.093 177.093 176.474 0.619 RESID 54 (T): CA 66.747 66.747 66.957 -0.210 RESID 54 (T): CB 67.605 67.605 68.748 -1.142 RESID 54 (T): H 8.376 8.376 8.131 0.245 RESID 55 (M): N 120.351 120.351 119.690 0.661 RESID 55 (M): C 179.471 179.471 179.180 0.291 RESID 55 (M): CA 59.922 59.922 57.708 2.214 RESID 55 (M): CB 32.091 32.091 31.544 0.547 RESID 55 (M): H 7.899 7.899 7.951 -0.052 RESID 56 (L): N 121.056 121.056 119.735 1.321 RESID 56 (L): C 178.977 178.977 179.594 -0.617 RESID 56 (L): CA 57.792 57.792 57.504 0.288 RESID 56 (L): CB 40.223 40.223 41.335 -1.112 RESID 56 (L): H 8.531 8.531 8.011 0.520 RESID 57 (N): N 116.462 116.462 118.515 -2.053 RESID 57 (N): C 177.102 177.102 177.891 -0.789 RESID 57 (N): CA 54.773 54.773 56.482 -1.709 RESID 57 (N): CB 37.592 37.592 38.839 -1.246 RESID 57 (N): H 8.376 8.376 8.633 -0.257 RESID 58 (T): N 111.759 111.759 114.950 -3.191 RESID 58 (T): C 174.958 174.958 175.865 -0.907 RESID 58 (T): CA 63.640 63.640 65.297 -1.657 RESID 58 (T): CB 69.069 69.069 69.159 -0.090 RESID 58 (T): H 7.485 7.485 7.863 -0.378 RESID 59 (V): N 120.111 120.111 115.916 4.195 RESID 59 (V): C 175.994 175.994 176.123 -0.129 RESID 59 (V): CA 62.564 62.564 60.367 2.197 RESID 59 (V): CB 30.523 30.523 31.261 -0.738 RESID 59 (V): H 7.304 7.304 7.622 -0.318 RESID 60 (G): N 113.268 113.268 111.044 2.224 RESID 60 (G): C 174.472 174.472 175.227 -0.755 RESID 60 (G): CA 44.892 44.892 47.284 -2.392 RESID 60 (G): H 8.192 8.192 7.500 0.692 RESID 61 (G): N 108.982 108.982 107.980 1.002 RESID 61 (G): C 173.931 173.931 175.340 -1.409 RESID 61 (G): CA 44.891 44.891 45.843 -0.952 RESID 61 (G): H 8.208 8.208 8.277 -0.069 RESID 62 (H): N 119.366 119.366 122.537 -3.171 RESID 62 (H): CA 55.375 55.375 55.652 -0.277 RESID 62 (H): CB 28.338 28.338 28.060 0.278 RESID 62 (H): H 8.250 8.250 7.618 0.632 RESID 63 (Q): N 120.109 120.109 124.532 -4.423 RESID 63 (Q): C 178.616 178.616 176.928 1.688 RESID 63 (Q): CA 60.120 60.120 59.050 1.070 RESID 63 (Q): CB 27.520 27.520 28.039 -0.519 RESID 63 (Q): H 8.314 8.314 7.972 0.342 RESID 64 (A): N 122.074 122.074 122.926 -0.852 RESID 64 (A): C 180.645 180.645 178.999 1.646 RESID 64 (A): CA 54.781 54.781 54.784 -0.003 RESID 64 (A): CB 16.830 16.830 17.819 -0.989 RESID 64 (A): H 8.641 8.641 8.467 0.174 RESID 65 (A): N 122.037 122.037 120.952 1.085 RESID 65 (A): C 179.165 179.165 179.071 0.094 RESID 65 (A): CA 54.300 54.300 54.943 -0.643 RESID 65 (A): CB 17.403 17.403 18.567 -1.164 RESID 65 (A): H 7.947 7.947 8.078 -0.131 RESID 66 (M): N 115.905 115.905 117.905 -2.000 RESID 66 (M): C 179.427 179.427 178.343 1.084 RESID 66 (M): CA 56.210 56.210 58.136 -1.926 RESID 66 (M): CB 29.680 29.680 31.818 -2.138 RESID 66 (M): H 8.328 8.328 8.474 -0.146 RESID 67 (Q): N 120.620 120.620 118.969 1.651 RESID 67 (Q): C 178.381 178.381 178.644 -0.263 RESID 67 (Q): CA 58.494 58.494 58.778 -0.284 RESID 67 (Q): CB 26.902 26.902 28.175 -1.273 RESID 67 (Q): H 8.177 8.177 8.231 -0.054 RESID 68 (M): N 119.708 119.708 119.411 0.297 RESID 68 (M): C 179.669 179.669 178.866 0.803 RESID 68 (M): CA 58.422 58.422 57.583 0.839 RESID 68 (M): CB 31.717 31.717 31.746 -0.029 RESID 68 (M): H 7.565 7.565 7.772 -0.207 RESID 69 (L): N 123.233 123.233 120.114 3.119 RESID 69 (L): C 178.454 178.454 178.942 -0.488 RESID 69 (L): CA 58.509 58.509 58.041 0.468 RESID 69 (L): CB 40.712 40.712 41.109 -0.397 RESID 69 (L): H 8.292 8.292 8.466 -0.174 RESID 70 (K): N 119.545 119.545 120.228 -0.683 RESID 70 (K): C 178.891 178.891 178.557 0.334 RESID 70 (K): CA 59.369 59.369 60.353 -0.984 RESID 70 (K): CB 30.800 30.800 32.187 -1.387 RESID 70 (K): H 8.309 8.309 8.336 -0.027 RESID 71 (E): N 119.052 119.052 118.266 0.786 RESID 71 (E): C 179.463 179.463 179.146 0.317 RESID 71 (E): CA 59.085 59.085 59.462 -0.377 RESID 71 (E): CB 28.395 28.395 29.325 -0.930 RESID 71 (E): H 8.167 8.167 7.890 0.277 RESID 72 (T): N 117.959 117.959 117.275 0.684 RESID 72 (T): C 175.916 175.916 176.878 -0.962 RESID 72 (T): CA 66.929 66.929 67.150 -0.221 RESID 72 (T): CB 68.245 68.245 68.580 -0.335 RESID 72 (T): H 7.798 7.798 7.730 0.068 RESID 73 (I): N 122.304 122.304 121.673 0.631 RESID 73 (I): C 176.862 176.862 177.828 -0.966 RESID 73 (I): CA 65.578 65.578 66.253 -0.675 RESID 73 (I): CB 37.005 37.005 37.849 -0.844 RESID 73 (I): H 8.264 8.264 8.670 -0.406 RESID 74 (N): N 116.969 116.969 118.134 -1.165 RESID 74 (N): C 178.642 178.642 177.268 1.374 RESID 74 (N): CA 55.608 55.608 56.427 -0.819 RESID 74 (N): CB 36.993 36.993 38.204 -1.211 RESID 74 (N): H 8.168 8.168 8.600 -0.432 RESID 75 (E): N 122.119 122.119 120.449 1.670 RESID 75 (E): C 179.549 179.549 178.583 0.966 RESID 75 (E): CA 58.922 58.922 59.336 -0.414 RESID 75 (E): CB 28.408 28.408 29.419 -1.012 RESID 75 (E): H 7.917 7.917 7.898 0.019 RESID 76 (E): N 120.864 120.864 119.279 1.585 RESID 76 (E): C 179.419 179.419 178.387 1.032 RESID 76 (E): CA 57.666 57.666 58.413 -0.747 RESID 76 (E): CB 26.090 26.090 28.807 -2.717 RESID 76 (E): H 8.093 8.093 8.104 -0.011 RESID 77 (A): N 124.313 124.313 121.127 3.186 RESID 77 (A): C 178.886 178.886 179.189 -0.303 RESID 77 (A): CA 54.409 54.409 55.073 -0.664 RESID 77 (A): CB 16.646 16.646 18.265 -1.619 RESID 77 (A): H 8.252 8.252 8.054 0.198 RESID 78 (A): N 119.677 119.677 120.531 -0.854 RESID 78 (A): C 181.363 181.363 179.687 1.676 RESID 78 (A): CA 54.216 54.216 54.672 -0.457 RESID 78 (A): CB 16.780 16.780 18.341 -1.561 RESID 78 (A): H 7.448 7.448 7.665 -0.217 RESID 79 (E): N 121.439 121.439 118.507 2.932 RESID 79 (E): C 178.435 178.435 178.425 0.010 RESID 79 (E): CA 58.108 58.108 58.565 -0.457 RESID 79 (E): CB 28.086 28.086 29.304 -1.218 RESID 79 (E): H 7.703 7.703 7.636 0.067 RESID 80 (W): N 121.542 121.542 122.767 -1.225 RESID 80 (W): C 179.638 179.638 177.454 2.184 RESID 80 (W): CA 61.332 61.332 60.766 0.566 RESID 80 (W): CB 28.839 28.839 29.547 -0.709 RESID 80 (W): H 8.403 8.403 8.768 -0.365 RESID 81 (D): N 120.032 120.032 117.827 2.205 RESID 81 (D): C 178.560 178.560 179.193 -0.633 RESID 81 (D): CA 57.136 57.136 57.097 0.039 RESID 81 (D): CB 38.998 38.998 39.988 -0.990 RESID 81 (D): H 8.160 8.160 8.137 0.023 RESID 82 (R): N 121.010 121.010 119.441 1.569 RESID 82 (R): C 178.218 178.218 178.203 0.015 RESID 82 (R): CA 58.773 58.773 58.573 0.200 RESID 82 (R): CB 29.634 29.634 30.237 -0.603 RESID 82 (R): H 7.773 7.773 7.421 0.352 RESID 83 (L): N 117.073 117.073 118.167 -1.094 RESID 83 (L): C 176.303 176.303 177.217 -0.914 RESID 83 (L): CA 54.728 54.728 56.740 -2.012 RESID 83 (L): CB 41.595 41.595 42.451 -0.856 RESID 83 (L): H 7.524 7.524 7.702 -0.178 RESID 84 (H): N 117.332 117.332 116.263 1.069 RESID 84 (H): CA 52.667 52.667 52.183 0.484 RESID 84 (H): CB 26.492 26.492 30.270 -3.778 RESID 84 (H): H 7.605 7.605 7.833 -0.228 RESID 85 (P): C 177.121 177.121 176.103 1.018 RESID 85 (P): CA 62.693 62.693 62.512 0.181 RESID 85 (P): CB 30.970 30.970 32.325 -1.355 RESID 86 (V): N 121.026 121.026 121.309 -0.283 RESID 86 (V): C 176.285 176.285 175.515 0.770 RESID 86 (V): CA 61.702 61.702 63.135 -1.433 RESID 86 (V): CB 31.980 31.980 31.899 0.081 RESID 86 (V): H 8.128 8.128 8.144 -0.016 RESID 87 (H): N 125.331 125.331 124.738 0.593 RESID 87 (H): CA 55.413 55.413 55.080 0.333 RESID 87 (H): CB 29.192 29.192 30.746 -1.554 RESID 87 (H): H 8.764 8.764 8.451 0.313 RESID 88 (A): N 127.669 127.669 128.672 -1.003 RESID 88 (A): C 177.486 177.486 177.894 -0.408 RESID 88 (A): CA 51.838 51.838 52.687 -0.849 RESID 88 (A): CB 18.382 18.382 19.504 -1.122 RESID 88 (A): H 8.390 8.390 8.386 0.004 RESID 89 (G): N 109.329 109.329 108.531 0.798 RESID 89 (G): C 171.236 171.236 173.047 -1.811 RESID 89 (G): CA 43.948 43.948 44.285 -0.337 RESID 89 (G): H 7.941 7.941 8.127 -0.186 RESID 90 (P): C 176.958 176.958 176.142 0.816 RESID 90 (P): CA 62.511 62.511 62.771 -0.260 RESID 90 (P): CB 31.228 31.228 32.424 -1.196 RESID 91 (I): N 122.182 122.182 117.753 4.429 RESID 91 (I): C 175.783 175.783 175.501 0.282 RESID 91 (I): CA 59.715 59.715 60.452 -0.737 RESID 91 (I): CB 37.690 37.690 38.795 -1.105 RESID 91 (I): H 8.241 8.241 8.045 0.196 RESID 92 (A): N 130.752 130.752 129.861 0.891 RESID 92 (A): C 175.049 175.049 177.296 -2.247 RESID 92 (A): CA 50.053 50.053 50.620 -0.567 RESID 92 (A): CB 17.025 17.025 18.267 -1.242 RESID 92 (A): H 8.263 8.263 8.456 -0.193 RESID 93 (P): C 178.175 178.175 177.112 1.063 RESID 93 (P): CA 63.531 63.531 64.482 -0.951 RESID 93 (P): CB 30.598 30.598 31.849 -1.251 RESID 94 (G): N 112.274 112.274 104.049 8.225 RESID 94 (G): C 174.269 174.269 173.903 0.366 RESID 94 (G): CA 44.950 44.950 44.847 0.103 RESID 94 (G): H 8.613 8.613 8.056 0.557 RESID 95 (Q): N 120.049 120.049 118.942 1.107 RESID 95 (Q): C 175.195 175.195 175.268 -0.073 RESID 95 (Q): CA 54.181 54.181 54.591 -0.410 RESID 95 (Q): CB 28.964 28.964 30.843 -1.879 RESID 95 (Q): H 7.788 7.788 7.804 -0.016 RESID 96 (M): N 121.542 121.542 119.482 2.060 RESID 96 (M): C 176.075 176.075 175.942 0.133 RESID 96 (M): CA 54.302 54.302 53.887 0.415 RESID 96 (M): CB 33.487 33.487 33.589 -0.102 RESID 96 (M): H 8.414 8.414 8.307 0.107 RESID 97 (R): N 123.895 123.895 124.365 -0.470 RESID 97 (R): C 174.886 174.886 176.110 -1.224 RESID 97 (R): CA 54.851 54.851 56.355 -1.504 RESID 97 (R): CB 29.102 29.102 31.384 -2.282 RESID 97 (R): H 8.668 8.668 8.581 0.087 RESID 98 (E): N 123.454 123.454 126.183 -2.729 RESID 98 (E): C 174.698 174.698 175.022 -0.324 RESID 98 (E): CA 53.934 53.934 54.613 -0.679 RESID 98 (E): CB 28.870 28.870 29.003 -0.133 RESID 98 (E): H 8.640 8.640 8.800 -0.160 RESID 99 (P): C 177.310 177.310 176.676 0.634 RESID 99 (P): CA 62.255 62.255 61.921 0.334 RESID 100 (R): N 122.249 122.249 121.137 1.112 RESID 100 (R): C 178.541 178.541 178.516 0.025 RESID 100 (R): CA 52.791 52.791 53.790 -0.999 RESID 100 (R): CB 29.651 29.651 31.172 -1.521 RESID 100 (R): H 9.705 9.705 8.452 1.253 RESID 101 (G): N 117.171 117.171 109.102 8.069 RESID 101 (G): C 176.082 176.082 176.086 -0.004 RESID 101 (G): CA 47.978 47.978 47.432 0.546 RESID 101 (G): H 11.576 11.576 9.187 2.389 RESID 102 (S): N 115.107 115.107 115.912 -0.805 RESID 102 (S): C 176.928 176.928 176.210 0.718 RESID 102 (S): CA 60.505 60.505 61.536 -1.031 RESID 102 (S): CB 61.273 61.273 62.836 -1.563 RESID 102 (S): H 9.200 9.200 8.541 0.659 RESID 103 (D): N 123.327 123.327 123.194 0.133 RESID 103 (D): C 179.792 179.792 178.031 1.761 RESID 103 (D): CA 56.436 56.436 57.078 -0.642 RESID 103 (D): CB 40.660 40.660 40.452 0.208 RESID 103 (D): H 7.313 7.313 7.377 -0.064 RESID 104 (I): N 126.089 126.089 119.001 7.088 RESID 104 (I): C 172.708 172.708 176.454 -3.746 RESID 104 (I): CA 65.268 65.268 63.984 1.284 RESID 104 (I): CB 35.733 35.733 37.434 -1.701 RESID 104 (I): H 7.376 7.376 7.441 -0.065 RESID 105 (A): N 112.574 112.574 118.078 -5.504 RESID 105 (A): C 177.245 177.245 177.598 -0.353 RESID 105 (A): CA 50.158 50.158 51.643 -1.485 RESID 105 (A): CB 17.583 17.583 19.150 -1.567 RESID 105 (A): H 6.905 6.905 7.507 -0.602 RESID 106 (G): N 102.545 102.545 106.550 -4.005 RESID 106 (G): C 173.806 173.806 175.582 -1.776 RESID 106 (G): CA 44.935 44.935 45.979 -1.044 RESID 106 (G): H 6.901 6.901 7.358 -0.457 RESID 107 (T): N 113.545 113.545 113.293 0.252 RESID 107 (T): C 176.994 176.994 175.770 1.224 RESID 107 (T): CA 63.491 63.491 64.365 -0.874 RESID 107 (T): CB 68.163 68.163 68.793 -0.630 RESID 107 (T): H 8.167 8.167 7.776 0.391 RESID 108 (T): N 106.587 106.587 112.040 -5.453 RESID 108 (T): C 173.286 173.286 174.104 -0.818 RESID 108 (T): CA 60.644 60.644 61.165 -0.521 RESID 108 (T): CB 68.841 68.841 69.653 -0.812 RESID 108 (T): H 7.078 7.078 7.564 -0.486 RESID 109 (S): N 112.545 112.545 115.824 -3.279 RESID 109 (S): C 174.072 174.072 173.360 0.712 RESID 109 (S): CA 53.759 53.759 57.265 -3.506 RESID 109 (S): CB 65.925 65.925 64.655 1.270 RESID 109 (S): H 7.063 7.063 8.004 -0.941 RESID 110 (T): N 113.000 113.000 113.815 -0.815 RESID 110 (T): C 175.876 175.876 176.168 -0.292 RESID 110 (T): CA 59.109 59.109 60.481 -1.372 RESID 110 (T): CB 70.769 70.769 71.137 -0.368 RESID 110 (T): H 8.787 8.787 8.171 0.616 RESID 111 (L): N 122.955 122.955 120.010 2.945 RESID 111 (L): C 178.190 178.190 178.773 -0.583 RESID 111 (L): CA 57.509 57.509 57.969 -0.460 RESID 111 (L): CB 39.984 39.984 40.771 -0.787 RESID 111 (L): H 8.744 8.744 8.717 0.027 RESID 112 (Q): N 116.038 116.038 118.310 -2.272 RESID 112 (Q): C 179.694 179.694 178.780 0.914 RESID 112 (Q): CA 59.104 59.104 58.926 0.178 RESID 112 (Q): CB 26.831 26.831 27.756 -0.925 RESID 112 (Q): H 8.087 8.087 8.620 -0.533 RESID 113 (E): N 121.141 121.141 119.621 1.520 RESID 113 (E): C 177.739 177.739 179.087 -1.348 RESID 113 (E): CA 58.363 58.363 58.855 -0.492 RESID 113 (E): CB 28.268 28.268 28.928 -0.660 RESID 113 (E): H 7.597 7.597 7.667 -0.070 RESID 114 (Q): N 118.191 118.191 119.617 -1.426 RESID 114 (Q): C 178.242 178.242 178.789 -0.547 RESID 114 (Q): CA 59.584 59.584 59.403 0.181 RESID 114 (Q): CB 26.944 26.944 28.915 -1.970 RESID 114 (Q): H 7.939 7.939 8.208 -0.269 RESID 115 (I): N 118.450 118.450 120.125 -1.675 RESID 115 (I): C 179.560 179.560 178.310 1.250 RESID 115 (I): CA 65.128 65.128 64.906 0.222 RESID 115 (I): CB 37.374 37.374 37.758 -0.384 RESID 115 (I): H 8.568 8.568 8.655 -0.087 RESID 116 (G): N 111.333 111.333 108.361 2.972 RESID 116 (G): C 176.068 176.068 175.210 0.858 RESID 116 (G): CA 46.753 46.753 46.968 -0.215 RESID 116 (G): H 8.096 8.096 8.162 -0.066 RESID 117 (W): N 121.898 121.898 121.120 0.778 RESID 117 (W): C 178.922 178.922 178.637 0.285 RESID 117 (W): CA 61.621 61.621 59.040 2.581 RESID 117 (W): CB 26.857 26.857 29.614 -2.757 RESID 117 (W): H 8.209 8.209 7.710 0.499 RESID 118 (M): N 116.542 116.542 117.781 -1.239 RESID 118 (M): C 177.388 177.388 177.269 0.119 RESID 118 (M): CA 59.236 59.236 58.855 0.381 RESID 118 (M): CB 33.926 33.926 33.014 0.912 RESID 118 (M): H 8.444 8.444 8.366 0.078 RESID 119 (T): N 105.059 105.059 108.506 -3.447 RESID 119 (T): C 173.698 173.698 174.532 -0.834 RESID 119 (T): CA 60.733 60.733 61.695 -0.962 RESID 119 (T): CB 69.513 69.513 69.261 0.252 RESID 119 (T): H 7.846 7.846 7.801 0.045 RESID 120 (H): N 123.771 123.771 123.813 -0.042 RESID 120 (H): CA 56.833 56.833 56.908 -0.075 RESID 120 (H): CB 28.064 28.064 30.973 -2.909 RESID 120 (H): H 7.164 7.164 7.765 -0.601 RESID 121 (N): N 119.903 119.903 119.507 0.396 RESID 121 (N): C 172.676 172.676 173.274 -0.598 RESID 121 (N): CA 48.856 48.856 50.147 -1.291 RESID 121 (N): CB 39.097 39.097 37.889 1.208 RESID 121 (N): H 7.343 7.343 7.387 -0.044 RESID 123 (P): C 177.534 177.534 176.393 1.141 RESID 123 (P): CA 63.741 63.741 62.934 0.807 RESID 123 (P): CB 31.775 31.775 32.148 -0.373 RESID 124 (I): N 122.849 122.849 122.408 0.441 RESID 124 (I): C 176.283 176.283 174.749 1.534 RESID 124 (I): CA 58.730 58.730 58.147 0.583 RESID 124 (I): CB 37.233 37.233 38.487 -1.254 RESID 124 (I): H 8.169 8.169 8.598 -0.429 RESID 125 (P): C 176.868 176.868 177.001 -0.133 RESID 125 (P): CA 62.385 62.385 62.043 0.342 RESID 125 (P): CB 27.782 27.782 30.058 -2.276 RESID 126 (V): N 116.294 116.294 119.060 -2.766 RESID 126 (V): C 176.590 176.590 177.239 -0.649 RESID 126 (V): CA 65.363 65.363 65.624 -0.261 RESID 126 (V): CB 29.835 29.835 30.703 -0.868 RESID 126 (V): H 8.970 8.970 8.071 0.899 RESID 127 (G): N 106.447 106.447 108.230 -1.783 RESID 127 (G): C 174.703 174.703 175.849 -1.146 RESID 127 (G): CA 46.749 46.749 47.319 -0.570 RESID 127 (G): H 7.652 7.652 8.620 -0.968 RESID 128 (E): N 121.623 121.623 121.691 -0.068 RESID 128 (E): C 179.564 179.564 178.947 0.617 RESID 128 (E): CA 57.803 57.803 59.081 -1.278 RESID 128 (E): CB 28.431 28.431 29.083 -0.652 RESID 128 (E): H 7.487 7.487 7.499 -0.012 RESID 129 (I): N 121.512 121.512 120.197 1.315 RESID 129 (I): C 176.160 176.160 177.643 -1.483 RESID 129 (I): CA 64.812 64.812 63.431 1.381 RESID 129 (I): CB 37.048 37.048 36.554 0.494 RESID 129 (I): H 7.989 7.989 8.146 -0.157 RESID 130 (Y): N 117.173 117.173 120.295 -3.122 RESID 130 (Y): C 178.253 178.253 177.084 1.169 RESID 130 (Y): CA 55.781 55.781 60.018 -4.237 RESID 130 (Y): CB 35.821 35.821 37.634 -1.813 RESID 130 (Y): H 7.165 7.165 7.785 -0.620 RESID 131 (K): N 116.783 116.783 119.478 -2.695 RESID 131 (K): C 177.704 177.704 178.739 -1.035 RESID 131 (K): CA 59.987 59.987 59.727 0.260 RESID 131 (K): CB 31.065 31.065 32.117 -1.052 RESID 131 (K): H 7.893 7.893 7.780 0.113 RESID 132 (R): N 118.109 118.109 119.582 -1.473 RESID 132 (R): C 179.163 179.163 178.823 0.340 RESID 132 (R): CA 59.443 59.443 59.586 -0.143 RESID 132 (R): CB 28.311 28.311 30.088 -1.778 RESID 132 (R): H 7.444 7.444 7.803 -0.359 RESID 133 (W): N 122.208 122.208 118.724 3.484 RESID 133 (W): C 178.412 178.412 179.052 -0.640 RESID 133 (W): CA 57.982 57.982 58.677 -0.695 RESID 133 (W): CB 28.473 28.473 28.368 0.105 RESID 133 (W): H 7.848 7.848 7.685 0.163 RESID 134 (I): N 119.377 119.377 120.154 -0.777 RESID 134 (I): C 178.229 178.229 178.289 -0.060 RESID 134 (I): CA 64.967 64.967 65.749 -0.782 RESID 134 (I): CB 36.899 36.899 37.454 -0.555 RESID 134 (I): H 8.366 8.366 7.889 0.477 RESID 135 (I): N 121.583 121.583 120.140 1.443 RESID 135 (I): C 178.458 178.458 178.103 0.355 RESID 135 (I): CA 65.759 65.759 65.546 0.214 RESID 135 (I): CB 36.560 36.560 37.619 -1.059 RESID 135 (I): H 8.721 8.721 8.150 0.571 RESID 136 (L): N 122.910 122.910 120.225 2.685 RESID 136 (L): C 180.667 180.667 179.474 1.193 RESID 136 (L): CA 58.390 58.390 58.200 0.190 RESID 136 (L): CB 40.278 40.278 40.624 -0.346 RESID 136 (L): H 8.195 8.195 8.326 -0.131 RESID 137 (G): N 108.295 108.295 107.120 1.175 RESID 137 (G): C 175.559 175.559 176.421 -0.862 RESID 137 (G): CA 47.061 47.061 47.137 -0.076 RESID 137 (G): H 8.105 8.105 8.030 0.075 RESID 138 (L): N 123.082 123.082 122.587 0.495 RESID 138 (L): C 178.850 178.850 178.699 0.151 RESID 138 (L): CA 57.568 57.568 57.779 -0.211 RESID 138 (L): CB 40.986 40.986 41.583 -0.597 RESID 138 (L): H 9.333 9.333 8.347 0.986 RESID 139 (N): N 117.938 117.938 117.410 0.528 RESID 139 (N): C 177.742 177.742 177.317 0.425 RESID 139 (N): CA 56.583 56.583 56.384 0.199 RESID 139 (N): CB 38.574 38.574 38.261 0.313 RESID 139 (N): H 8.607 8.607 8.332 0.275 RESID 140 (K): N 119.634 119.634 120.277 -0.643 RESID 140 (K): C 178.941 178.941 178.840 0.101 RESID 140 (K): CA 59.532 59.532 59.491 0.041 RESID 140 (K): CB 31.590 31.590 32.296 -0.706 RESID 140 (K): H 7.489 7.489 7.505 -0.016 RESID 141 (I): N 120.495 120.495 119.658 0.837 RESID 141 (I): C 178.242 178.242 177.857 0.385 RESID 141 (I): CA 64.715 64.715 65.320 -0.605 RESID 141 (I): CB 37.361 37.361 38.104 -0.743 RESID 141 (I): H 7.820 7.820 7.882 -0.062 RESID 142 (V): N 118.963 118.963 118.634 0.329 RESID 142 (V): C 178.837 178.837 177.491 1.346 RESID 142 (V): CA 65.102 65.102 65.655 -0.553 RESID 142 (V): CB 30.802 30.802 31.538 -0.736 RESID 142 (V): H 8.420 8.420 8.232 0.188 RESID 143 (R): N 118.110 118.110 117.332 0.778 RESID 143 (R): C 177.905 177.905 178.989 -1.084 RESID 143 (R): CA 58.020 58.020 58.037 -0.017 RESID 143 (R): CB 29.103 29.103 29.663 -0.560 RESID 143 (R): H 7.513 7.513 8.059 -0.546 RESID 144 (M): N 118.063 118.063 118.300 -0.237 RESID 144 (M): CA 57.002 57.002 56.302 0.700 RESID 144 (M): CB 31.937 31.937 32.025 -0.088 RESID 144 (M): H 7.708 7.708 7.841 -0.133 RESID 150 (I): C 175.950 175.950 177.403 -1.453 RESID 150 (I): CA 54.937 54.937 61.699 -6.762 RESID 151 (L): N 121.739 121.739 123.709 -1.970 RESID 151 (L): C 179.081 179.081 177.455 1.626 RESID 151 (L): CA 57.887 57.887 57.530 0.357 RESID 151 (L): CB 40.276 40.276 42.160 -1.884 RESID 151 (L): H 8.088 8.088 8.294 -0.206 RESID 152 (D): N 116.919 116.919 115.327 1.592 RESID 152 (D): CA 54.733 54.733 53.022 1.711 RESID 152 (D): CB 37.577 37.577 40.981 -3.404 RESID 152 (D): H 8.280 8.280 8.132 0.148 RESID 154 (R): C 175.767 175.767 175.299 0.468 RESID 154 (R): CA 53.765 53.765 54.017 -0.253 RESID 154 (R): CB 31.828 31.828 32.585 -0.757 RESID 155 (Q): N 127.597 127.597 124.334 3.263 RESID 155 (Q): C 177.138 177.138 175.512 1.626 RESID 155 (Q): CA 55.402 55.402 55.832 -0.430 RESID 155 (Q): CB 26.369 26.369 29.353 -2.984 RESID 155 (Q): H 7.702 7.702 7.734 -0.032 RESID 156 (G): N 116.971 116.971 112.686 4.285 RESID 156 (G): C 173.487 173.487 175.029 -1.542 RESID 156 (G): CA 44.620 44.620 43.030 1.590 RESID 156 (G): H 9.766 9.766 8.489 1.277 RESID 157 (P): C 177.024 177.024 177.110 -0.086 RESID 157 (P): CA 65.236 65.236 64.667 0.569 RESID 158 (K): N 115.398 115.398 114.634 0.764 RESID 158 (K): C 175.647 175.647 175.789 -0.142 RESID 158 (K): CA 53.552 53.552 55.245 -1.693 RESID 158 (K): CB 31.288 31.288 33.109 -1.821 RESID 158 (K): H 8.449 8.449 7.946 0.503 RESID 159 (E): N 126.015 126.015 123.085 2.930 RESID 159 (E): C 174.613 174.613 174.803 -0.190 RESID 159 (E): CA 53.094 53.094 53.808 -0.714 RESID 159 (E): CB 30.960 30.960 29.910 1.050 RESID 159 (E): H 6.965 6.965 7.538 -0.573 RESID 160 (P): C 177.549 177.549 177.233 0.316 RESID 160 (P): CA 62.981 62.981 63.267 -0.286 RESID 160 (P): CB 31.569 31.569 32.196 -0.626 RESID 161 (F): N 128.330 128.330 124.848 3.482 RESID 161 (F): C 176.802 176.802 176.979 -0.177 RESID 161 (F): CA 62.509 62.509 62.353 0.156 RESID 161 (F): CB 38.425 38.425 39.733 -1.308 RESID 161 (F): H 9.365 9.365 9.169 0.196 RESID 162 (R): N 115.935 115.935 117.467 -1.532 RESID 162 (R): C 177.306 177.306 177.140 0.166 RESID 162 (R): CA 59.309 59.309 59.139 0.170 RESID 162 (R): CB 28.973 28.973 28.992 -0.019 RESID 162 (R): H 8.955 8.955 8.477 0.478 RESID 163 (D): N 119.341 119.341 120.781 -1.440 RESID 163 (D): C 178.200 178.200 178.044 0.156 RESID 163 (D): CA 56.673 56.673 56.956 -0.283 RESID 163 (D): CB 39.404 39.404 40.702 -1.298 RESID 163 (D): H 6.915 6.915 7.758 -0.843 RESID 164 (Y): N 124.517 124.517 122.089 2.428 RESID 164 (Y): C 176.010 176.010 176.870 -0.860 RESID 164 (Y): CA 59.022 59.022 61.414 -2.392 RESID 164 (Y): CB 37.334 37.334 38.029 -0.695 RESID 164 (Y): H 7.449 7.449 7.595 -0.146 RESID 165 (V): N 120.308 120.308 119.102 1.206 RESID 165 (V): C 177.809 177.809 177.993 -0.184 RESID 165 (V): CA 66.119 66.119 66.908 -0.789 RESID 165 (V): CB 30.516 30.516 30.793 -0.277 RESID 165 (V): H 8.233 8.233 7.968 0.265 RESID 166 (D): N 118.556 118.556 119.631 -1.075 RESID 166 (D): C 178.967 178.967 178.990 -0.023 RESID 166 (D): CA 57.397 57.397 57.328 0.069 RESID 166 (D): CB 40.402 40.402 40.130 0.272 RESID 166 (D): H 7.477 7.477 7.818 -0.341 RESID 167 (R): N 119.305 119.305 119.536 -0.231 RESID 167 (R): C 179.130 179.130 178.636 0.494 RESID 167 (R): CA 59.632 59.632 57.968 1.664 RESID 167 (R): CB 29.301 29.301 29.350 -0.049 RESID 167 (R): H 7.763 7.763 7.990 -0.227 RESID 168 (F): N 124.615 124.615 122.116 2.499 RESID 168 (F): CA 61.879 61.879 61.722 0.157 RESID 168 (F): H 8.964 8.964 8.607 0.357 RESID 193 (N): C 175.073 175.073 174.005 1.068 RESID 193 (N): CA 52.412 52.412 52.310 0.102 RESID 193 (N): CB 37.527 37.527 39.472 -1.945 RESID 194 (A): N 124.930 124.930 122.601 2.329 RESID 194 (A): C 175.707 175.707 177.008 -1.301 RESID 194 (A): CA 51.299 51.299 51.977 -0.678 RESID 194 (A): CB 17.885 17.885 19.544 -1.659 RESID 194 (A): H 7.170 7.170 7.439 -0.269 RESID 195 (N): N 119.594 119.594 119.616 -0.022 RESID 195 (N): C 172.979 172.979 175.256 -2.277 RESID 195 (N): CA 50.967 50.967 51.894 -0.927 RESID 195 (N): CB 34.808 34.808 37.189 -2.381 RESID 195 (N): H 8.983 8.983 8.515 0.468 RESID 196 (P): C 178.957 178.957 177.887 1.070 RESID 196 (P): CA 66.313 66.313 66.278 0.035 RESID 196 (P): CB 31.188 31.188 31.689 -0.501 RESID 197 (D): N 115.874 115.874 115.869 0.005 RESID 197 (D): C 179.114 179.114 178.253 0.861 RESID 197 (D): CA 56.882 56.882 56.394 0.488 RESID 197 (D): CB 40.320 40.320 39.938 0.382 RESID 197 (D): H 7.625 7.625 8.643 -1.018 RESID 198 (C): N 116.924 116.924 120.120 -3.196 RESID 198 (C): C 176.465 176.465 176.073 0.392 RESID 198 (C): CA 63.169 63.169 61.359 1.810 RESID 198 (C): CB 27.167 27.167 27.973 -0.806 RESID 198 (C): H 8.464 8.464 9.043 -0.579 RESID 199 (K): N 122.133 122.133 121.148 0.985 RESID 199 (K): C 178.115 178.115 178.389 -0.274 RESID 199 (K): CA 60.964 60.964 60.284 0.680 RESID 199 (K): CB 31.361 31.361 32.338 -0.977 RESID 199 (K): H 9.412 9.412 8.542 0.870 RESID 200 (T): N 113.262 113.262 112.856 0.406 RESID 200 (T): C 176.415 176.415 176.549 -0.134 RESID 200 (T): CA 66.219 66.219 65.345 0.874 RESID 200 (T): CB 68.297 68.297 68.132 0.164 RESID 200 (T): H 7.494 7.494 7.702 -0.208 RESID 201 (I): N 122.732 122.732 120.998 1.734 RESID 201 (I): C 178.415 178.415 178.124 0.291 RESID 201 (I): CA 63.967 63.967 64.200 -0.233 RESID 201 (I): CB 37.242 37.242 37.787 -0.545 RESID 201 (I): H 6.728 6.728 7.055 -0.327 RESID 202 (L): N 119.251 119.251 120.850 -1.599 RESID 202 (L): C 180.658 180.658 179.330 1.328 RESID 202 (L): CA 57.064 57.064 57.506 -0.442 RESID 202 (L): CB 40.987 40.987 41.641 -0.654 RESID 202 (L): H 8.385 8.385 8.470 -0.085 RESID 203 (K): N 119.240 119.240 119.309 -0.069 RESID 203 (K): C 178.347 178.347 176.969 1.378 RESID 203 (K): CA 58.297 58.297 57.303 0.994 RESID 203 (K): CB 30.704 30.704 32.173 -1.469 RESID 203 (K): H 8.395 8.395 8.448 -0.053 RESID 204 (A): N 120.584 120.584 121.450 -0.866 RESID 204 (A): C 178.811 178.811 177.574 1.237 RESID 204 (A): CA 52.939 52.939 51.655 1.284 RESID 204 (A): CB 17.462 17.462 19.323 -1.861 RESID 204 (A): H 7.115 7.115 7.408 -0.293 RESID 205 (L): N 118.684 118.684 120.903 -2.219 RESID 205 (L): C 178.468 178.468 177.661 0.807 RESID 205 (L): CA 55.890 55.890 54.796 1.094 RESID 205 (L): CB 41.404 41.404 42.808 -1.404 RESID 205 (L): H 7.352 7.352 7.252 0.100 RESID 206 (G): N 104.984 104.984 108.034 -3.050 RESID 206 (G): C 171.732 171.732 174.738 -3.006 RESID 206 (G): CA 43.912 43.912 44.409 -0.497 RESID 206 (G): H 7.381 7.381 8.461 -1.080 RESID 207 (P): C 178.227 178.227 177.607 0.620 RESID 207 (P): CA 63.017 63.017 63.936 -0.919 RESID 207 (P): CB 30.945 30.945 32.109 -1.164 RESID 208 (G): N 110.320 110.320 106.959 3.361 RESID 208 (G): C 174.622 174.622 173.567 1.055 RESID 208 (G): CA 44.911 44.911 44.436 0.475 RESID 208 (G): H 8.686 8.686 8.294 0.392 RESID 209 (A): N 123.707 123.707 126.124 -2.417 RESID 209 (A): C 177.737 177.737 177.570 0.167 RESID 209 (A): CA 52.003 52.003 51.998 0.005 RESID 209 (A): CB 18.744 18.744 19.444 -0.700 RESID 209 (A): H 7.150 7.150 7.863 -0.713 RESID 210 (T): N 113.619 113.619 115.250 -1.631 RESID 210 (T): C 175.876 175.876 176.153 -0.277 RESID 210 (T): CA 60.024 60.024 61.230 -1.206 RESID 210 (T): CB 70.901 70.901 70.650 0.251 RESID 210 (T): H 8.527 8.527 8.169 0.358 RESID 211 (L): N 122.955 122.955 124.012 -1.057 RESID 211 (L): C 179.156 179.156 179.053 0.103 RESID 211 (L): CA 57.708 57.708 58.927 -1.219 RESID 211 (L): CB 40.105 40.105 41.749 -1.644 RESID 211 (L): H 8.744 8.744 8.689 0.055 RESID 212 (E): N 117.895 117.895 119.480 -1.585 RESID 212 (E): C 179.562 179.562 178.719 0.843 RESID 212 (E): CA 59.890 59.890 59.789 0.101 RESID 212 (E): CB 28.175 28.175 29.341 -1.166 RESID 212 (E): H 8.475 8.475 8.808 -0.333 RESID 213 (E): N 120.952 120.952 119.917 1.035 RESID 213 (E): C 180.145 180.145 179.325 0.820 RESID 213 (E): CA 58.972 58.972 59.158 -0.186 RESID 213 (E): CB 28.702 28.702 29.505 -0.803 RESID 213 (E): H 7.697 7.697 7.595 0.102 RESID 214 (M): N 120.336 120.336 118.279 2.057 RESID 214 (M): C 177.479 177.479 178.648 -1.169 RESID 214 (M): CA 59.799 59.799 57.677 2.122 RESID 214 (M): CB 32.189 32.189 31.703 0.486 RESID 214 (M): H 8.425 8.425 8.379 0.046 RESID 215 (M): N 117.288 117.288 118.256 -0.968 RESID 215 (M): C 179.727 179.727 178.719 1.008 RESID 215 (M): CA 58.940 58.940 59.833 -0.893 RESID 215 (M): CB 31.779 31.779 32.343 -0.564 RESID 215 (M): H 8.724 8.724 8.596 0.128 RESID 216 (T): N 117.071 117.071 115.518 1.553 RESID 216 (T): C 176.723 176.723 176.923 -0.200 RESID 216 (T): CA 66.075 66.075 66.734 -0.659 RESID 216 (T): CB 68.086 68.086 68.514 -0.428 RESID 216 (T): H 8.249 8.249 7.941 0.308 RESID 217 (A): N 123.326 123.326 124.488 -1.162 RESID 217 (A): C 179.598 179.598 178.511 1.087 RESID 217 (A): CA 54.428 54.428 54.531 -0.103 RESID 217 (A): CB 18.026 18.026 18.420 -0.394 RESID 217 (A): H 7.888 7.888 8.073 -0.185 RESID 218 (C): N 111.345 111.345 116.283 -4.938 RESID 218 (C): C 175.569 175.569 174.079 1.490 RESID 218 (C): CA 59.945 59.945 57.860 2.085 RESID 218 (C): CB 27.627 27.627 28.165 -0.538 RESID 218 (C): H 7.323 7.323 7.671 -0.348 RESID 219 (Q): N 122.489 122.489 121.742 0.747 RESID 219 (Q): C 176.515 176.515 176.331 0.184 RESID 219 (Q): CA 57.867 57.867 57.359 0.508 RESID 219 (Q): CB 27.685 27.685 28.901 -1.216 RESID 219 (Q): H 7.449 7.449 7.443 0.006 RESID 220 (G): N 109.961 109.961 113.467 -3.506 RESID 220 (G): C 174.537 174.537 173.823 0.714 RESID 220 (G): CA 44.908 44.908 45.389 -0.481 RESID 220 (G): H 8.537 8.537 8.666 -0.129 N HA C CA CB H RESID 3 (V): -0.138 ----- -1.036 -1.406 -1.869 -0.222 RESID 4 (Q): 1.584 ----- 0.801 0.464 -0.188 -0.180 RESID 5 (N): 2.717 ----- -0.190 -2.531 -0.855 0.006 RESID 6 (L): -2.969 ----- 0.224 -0.127 -0.187 -0.454 RESID 7 (Q): -1.417 ----- -0.246 0.181 -1.005 -0.291 RESID 8 (G): 1.469 ----- 0.164 -0.057 ----- 0.486 RESID 9 (Q): 1.464 ----- -0.428 -0.968 -0.491 -0.266 RESID 10 (M): 0.245 ----- -0.382 -0.397 -0.816 -0.151 RESID 11 (V): 3.575 ----- -0.047 0.556 -0.977 0.207 RESID 12 (H): -0.921 ----- ----- 0.503 0.873 0.122 RESID 13 (Q): -0.854 ----- -0.450 -0.525 0.792 0.157 RESID 14 (A): -1.237 ----- 0.053 -0.435 -1.694 -0.125 RESID 15 (I): 3.597 ----- -1.488 0.216 -0.553 -0.166 RESID 16 (S): 2.622 ----- -0.227 -0.613 -1.071 -0.055 RESID 17 (P): ----- ----- 0.839 -0.130 -0.598 ----- RESID 18 (R): -0.584 ----- 1.527 -0.803 -0.946 0.286 RESID 19 (T): 2.237 ----- -0.717 -1.115 -0.582 0.274 RESID 20 (L): -1.406 ----- 0.426 -0.516 -1.498 -0.508 RESID 21 (N): -1.157 ----- 0.098 -0.937 -0.502 0.201 RESID 22 (A): -1.325 ----- ----- -0.637 -0.702 -0.367 RESID 23 (W): ----- ----- -2.133 -2.125 ----- ----- RESID 24 (V): 3.694 ----- 0.569 0.707 -0.630 0.066 RESID 25 (K): -3.133 ----- 0.150 0.282 -1.212 0.066 RESID 26 (V): ----- ----- -0.684 -1.273 ----- ----- RESID 27 (V): 1.174 ----- 1.160 -0.759 ----- -0.194 RESID 28 (E): 1.574 ----- -0.814 -0.423 -0.507 0.588 RESID 29 (E): -2.521 ----- -0.112 0.086 -0.172 -0.051 RESID 30 (K): -4.788 ----- 0.951 0.943 1.156 -0.032 RESID 31 (A): 0.090 ----- -2.983 -1.949 -1.675 0.450 RESID 32 (F): -0.257 ----- 0.569 2.893 -0.970 -0.008 RESID 33 (S): -3.543 ----- -1.388 0.562 -1.244 -0.348 RESID 34 (P): ----- ----- 0.385 0.595 -0.948 ----- RESID 35 (E): -2.099 ----- -1.303 -0.484 -0.390 0.782 RESID 36 (V): -2.547 ----- -0.799 -1.546 -0.919 0.248 RESID 37 (I): -0.852 ----- 0.409 0.176 -1.469 -0.082 RESID 38 (P): ----- ----- 1.161 -1.001 -1.941 ----- RESID 39 (M): -0.213 ----- -1.020 0.493 -0.444 -0.516 RESID 40 (F): -0.072 ----- 1.607 -0.158 -1.263 -0.203 RESID 41 (S): -0.186 ----- -0.929 0.759 ----- 0.192 RESID 42 (A): -3.248 ----- 0.257 -0.375 -1.223 0.093 RESID 43 (L): ----- ----- -1.262 -0.863 ----- ----- RESID 44 (S): -1.496 ----- 1.406 -0.818 0.036 -0.334 RESID 45 (E): 4.629 ----- 0.885 0.540 -0.730 -0.069 RESID 46 (G): 4.380 ----- 0.089 0.303 ----- 0.310 RESID 47 (A): -4.353 ----- 1.163 0.713 -0.044 -0.026 RESID 48 (T): -6.111 ----- -0.020 -0.084 0.102 0.671 RESID 49 (P): ----- ----- -1.667 0.492 -1.883 ----- RESID 50 (Q): -0.787 ----- 1.106 0.550 -0.204 0.372 RESID 51 (D): 0.405 ----- -0.823 -0.021 0.100 0.229 RESID 52 (L): 0.397 ----- -0.050 -0.491 -2.383 -0.310 RESID 53 (N): 0.627 ----- 0.270 -0.101 -1.330 0.181 RESID 54 (T): 1.584 ----- 0.619 -0.210 -1.142 0.245 RESID 55 (M): 0.661 ----- 0.291 2.214 0.547 -0.052 RESID 56 (L): 1.321 ----- -0.617 0.288 -1.112 0.520 RESID 57 (N): -2.053 ----- -0.789 -1.709 -1.246 -0.257 RESID 58 (T): -3.191 ----- -0.907 -1.657 -0.090 -0.378 RESID 59 (V): 4.195 ----- -0.129 2.197 -0.738 -0.318 RESID 60 (G): 2.224 ----- -0.755 -2.392 ----- 0.692 RESID 61 (G): 1.002 ----- -1.409 -0.952 ----- -0.069 RESID 62 (H): -3.171 ----- ----- -0.277 0.278 0.632 RESID 63 (Q): -4.423 ----- 1.688 1.070 -0.519 0.342 RESID 64 (A): -0.852 ----- 1.646 -0.003 -0.989 0.174 RESID 65 (A): 1.085 ----- 0.094 -0.643 -1.164 -0.131 RESID 66 (M): -2.000 ----- 1.084 -1.926 -2.138 -0.146 RESID 67 (Q): 1.651 ----- -0.263 -0.284 -1.273 -0.054 RESID 68 (M): 0.297 ----- 0.803 0.839 -0.029 -0.207 RESID 69 (L): 3.119 ----- -0.488 0.468 -0.397 -0.174 RESID 70 (K): -0.683 ----- 0.334 -0.984 -1.387 -0.027 RESID 71 (E): 0.786 ----- 0.317 -0.377 -0.930 0.277 RESID 72 (T): 0.684 ----- -0.962 -0.221 -0.335 0.068 RESID 73 (I): 0.631 ----- -0.966 -0.675 -0.844 -0.406 RESID 74 (N): -1.165 ----- 1.374 -0.819 -1.211 -0.432 RESID 75 (E): 1.670 ----- 0.966 -0.414 -1.012 0.019 RESID 76 (E): 1.585 ----- 1.032 -0.747 -2.717 -0.011 RESID 77 (A): 3.186 ----- -0.303 -0.664 -1.619 0.198 RESID 78 (A): -0.854 ----- 1.676 -0.457 -1.561 -0.217 RESID 79 (E): 2.932 ----- 0.010 -0.457 -1.218 0.067 RESID 80 (W): -1.225 ----- 2.184 0.566 -0.709 -0.365 RESID 81 (D): 2.205 ----- -0.633 0.039 -0.990 0.023 RESID 82 (R): 1.569 ----- 0.015 0.200 -0.603 0.352 RESID 83 (L): -1.094 ----- -0.914 -2.012 -0.856 -0.178 RESID 84 (H): 1.069 ----- ----- 0.484 -3.778 -0.228 RESID 85 (P): ----- ----- 1.018 0.181 -1.355 ----- RESID 86 (V): -0.283 ----- 0.770 -1.433 0.081 -0.016 RESID 87 (H): 0.593 ----- ----- 0.333 -1.554 0.313 RESID 88 (A): -1.003 ----- -0.408 -0.849 -1.122 0.004 RESID 89 (G): 0.798 ----- -1.811 -0.337 ----- -0.186 RESID 90 (P): ----- ----- 0.816 -0.260 -1.196 ----- RESID 91 (I): 4.429 ----- 0.282 -0.737 -1.105 0.196 RESID 92 (A): 0.891 ----- -2.247 -0.567 -1.242 -0.193 RESID 93 (P): ----- ----- 1.063 -0.951 -1.251 ----- RESID 94 (G): 8.225 ----- 0.366 0.103 ----- 0.557 RESID 95 (Q): 1.107 ----- -0.073 -0.410 -1.879 -0.016 RESID 96 (M): 2.060 ----- 0.133 0.415 -0.102 0.107 RESID 97 (R): -0.470 ----- -1.224 -1.504 -2.282 0.087 RESID 98 (E): -2.729 ----- -0.324 -0.679 -0.133 -0.160 RESID 99 (P): ----- ----- 0.634 0.334 ----- ----- RESID 100 (R): 1.112 ----- 0.025 -0.999 -1.521 1.253 RESID 101 (G): 8.069 ----- -0.004 0.546 ----- 2.389 RESID 102 (S): -0.805 ----- 0.718 -1.031 -1.563 0.659 RESID 103 (D): 0.133 ----- 1.761 -0.642 0.208 -0.064 RESID 104 (I): 7.088 ----- -3.746 1.284 -1.701 -0.065 RESID 105 (A): -5.504 ----- -0.353 -1.485 -1.567 -0.602 RESID 106 (G): -4.005 ----- -1.776 -1.044 ----- -0.457 RESID 107 (T): 0.252 ----- 1.224 -0.874 -0.630 0.391 RESID 108 (T): -5.453 ----- -0.818 -0.521 -0.812 -0.486 RESID 109 (S): -3.279 ----- 0.712 -3.506 1.270 -0.941 RESID 110 (T): -0.815 ----- -0.292 -1.372 -0.368 0.616 RESID 111 (L): 2.945 ----- -0.583 -0.460 -0.787 0.027 RESID 112 (Q): -2.272 ----- 0.914 0.178 -0.925 -0.533 RESID 113 (E): 1.520 ----- -1.348 -0.492 -0.660 -0.070 RESID 114 (Q): -1.426 ----- -0.547 0.181 -1.970 -0.269 RESID 115 (I): -1.675 ----- 1.250 0.222 -0.384 -0.087 RESID 116 (G): 2.972 ----- 0.858 -0.215 ----- -0.066 RESID 117 (W): 0.778 ----- 0.285 2.581 -2.757 0.499 RESID 118 (M): -1.239 ----- 0.119 0.381 0.912 0.078 RESID 119 (T): -3.447 ----- -0.834 -0.962 0.252 0.045 RESID 120 (H): -0.042 ----- ----- -0.075 -2.909 -0.601 RESID 121 (N): 0.396 ----- -0.598 -1.291 1.208 -0.044 RESID 123 (P): ----- ----- 1.141 0.807 -0.373 ----- RESID 124 (I): 0.441 ----- 1.534 0.583 -1.254 -0.429 RESID 125 (P): ----- ----- -0.133 0.342 -2.276 ----- RESID 126 (V): -2.766 ----- -0.649 -0.261 -0.868 0.899 RESID 127 (G): -1.783 ----- -1.146 -0.570 ----- -0.968 RESID 128 (E): -0.068 ----- 0.617 -1.278 -0.652 -0.012 RESID 129 (I): 1.315 ----- -1.483 1.381 0.494 -0.157 RESID 130 (Y): -3.122 ----- 1.169 -4.237 -1.813 -0.620 RESID 131 (K): -2.695 ----- -1.035 0.260 -1.052 0.113 RESID 132 (R): -1.473 ----- 0.340 -0.143 -1.778 -0.359 RESID 133 (W): 3.484 ----- -0.640 -0.695 0.105 0.163 RESID 134 (I): -0.777 ----- -0.060 -0.782 -0.555 0.477 RESID 135 (I): 1.443 ----- 0.355 0.214 -1.059 0.571 RESID 136 (L): 2.685 ----- 1.193 0.190 -0.346 -0.131 RESID 137 (G): 1.175 ----- -0.862 -0.076 ----- 0.075 RESID 138 (L): 0.495 ----- 0.151 -0.211 -0.597 0.986 RESID 139 (N): 0.528 ----- 0.425 0.199 0.313 0.275 RESID 140 (K): -0.643 ----- 0.101 0.041 -0.706 -0.016 RESID 141 (I): 0.837 ----- 0.385 -0.605 -0.743 -0.062 RESID 142 (V): 0.329 ----- 1.346 -0.553 -0.736 0.188 RESID 143 (R): 0.778 ----- -1.084 -0.017 -0.560 -0.546 RESID 144 (M): -0.237 ----- ----- 0.700 -0.088 -0.133 RESID 150 (I): ----- ----- -1.453 -6.762 ----- ----- RESID 151 (L): -1.970 ----- 1.626 0.357 -1.884 -0.206 RESID 152 (D): 1.592 ----- ----- 1.711 -3.404 0.148 RESID 154 (R): ----- ----- 0.468 -0.253 -0.757 ----- RESID 155 (Q): 3.263 ----- 1.626 -0.430 -2.984 -0.032 RESID 156 (G): 4.285 ----- -1.542 1.590 ----- 1.277 RESID 157 (P): ----- ----- -0.086 0.569 ----- ----- RESID 158 (K): 0.764 ----- -0.142 -1.693 -1.821 0.503 RESID 159 (E): 2.930 ----- -0.190 -0.714 1.050 -0.573 RESID 160 (P): ----- ----- 0.316 -0.286 -0.626 ----- RESID 161 (F): 3.482 ----- -0.177 0.156 -1.308 0.196 RESID 162 (R): -1.532 ----- 0.166 0.170 -0.019 0.478 RESID 163 (D): -1.440 ----- 0.156 -0.283 -1.298 -0.843 RESID 164 (Y): 2.428 ----- -0.860 -2.392 -0.695 -0.146 RESID 165 (V): 1.206 ----- -0.184 -0.789 -0.277 0.265 RESID 166 (D): -1.075 ----- -0.023 0.069 0.272 -0.341 RESID 167 (R): -0.231 ----- 0.494 1.664 -0.049 -0.227 RESID 168 (F): 2.499 ----- ----- 0.157 ----- 0.357 RESID 193 (N): ----- ----- 1.068 0.102 -1.945 ----- RESID 194 (A): 2.329 ----- -1.301 -0.678 -1.659 -0.269 RESID 195 (N): -0.022 ----- -2.277 -0.927 -2.381 0.468 RESID 196 (P): ----- ----- 1.070 0.035 -0.501 ----- RESID 197 (D): 0.005 ----- 0.861 0.488 0.382 -1.018 RESID 198 (C): -3.196 ----- 0.392 1.810 -0.806 -0.579 RESID 199 (K): 0.985 ----- -0.274 0.680 -0.977 0.870 RESID 200 (T): 0.406 ----- -0.134 0.874 0.164 -0.208 RESID 201 (I): 1.734 ----- 0.291 -0.233 -0.545 -0.327 RESID 202 (L): -1.599 ----- 1.328 -0.442 -0.654 -0.085 RESID 203 (K): -0.069 ----- 1.378 0.994 -1.469 -0.053 RESID 204 (A): -0.866 ----- 1.237 1.284 -1.861 -0.293 RESID 205 (L): -2.219 ----- 0.807 1.094 -1.404 0.100 RESID 206 (G): -3.050 ----- -3.006 -0.497 ----- -1.080 RESID 207 (P): ----- ----- 0.620 -0.919 -1.164 ----- RESID 208 (G): 3.361 ----- 1.055 0.475 ----- 0.392 RESID 209 (A): -2.417 ----- 0.167 0.005 -0.700 -0.713 RESID 210 (T): -1.631 ----- -0.277 -1.206 0.251 0.358 RESID 211 (L): -1.057 ----- 0.103 -1.219 -1.644 0.055 RESID 212 (E): -1.585 ----- 0.843 0.101 -1.166 -0.333 RESID 213 (E): 1.035 ----- 0.820 -0.186 -0.803 0.102 RESID 214 (M): 2.057 ----- -1.169 2.122 0.486 0.046 RESID 215 (M): -0.968 ----- 1.008 -0.893 -0.564 0.128 RESID 216 (T): 1.553 ----- -0.200 -0.659 -0.428 0.308 RESID 217 (A): -1.162 ----- 1.087 -0.103 -0.394 -0.185 RESID 218 (C): -4.938 ----- 1.490 2.085 -0.538 -0.348 RESID 219 (Q): 0.747 ----- 0.184 0.508 -1.216 0.006 RESID 220 (G): -3.506 ----- 0.714 -0.481 ----- -0.129 DATA CS_STAT_INFO N RMS: 2.439 ppm Count: 168 Average Difference: -0.093 +/- 2.445 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.008 ppm Count: 179 Average Difference: -0.037 +/- 1.010 ppm DATA CS_STAT_INFO CA RMS: 1.125 ppm Count: 188 Average Difference: 0.232 +/- 1.104 ppm DATA CS_STAT_INFO CB RMS: 1.243 ppm Count: 164 Average Difference: 0.877 +/- 0.883 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 168 Average Difference: -0.015 +/- 0.437 ppm ############################################################################ For conformer 75: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 116.954 4.843 RESID 2 (I): C 175.076 175.076 174.629 0.447 RESID 2 (I): CA 60.065 60.065 59.686 0.379 RESID 2 (I): CB 36.922 36.922 41.137 -4.215 RESID 2 (I): H 8.833 8.833 7.936 0.897 RESID 3 (V): N 123.386 123.386 123.680 -0.294 RESID 3 (V): C 173.600 173.600 173.931 -0.331 RESID 3 (V): CA 58.889 58.889 60.414 -1.525 RESID 3 (V): CB 34.329 34.329 36.437 -2.108 RESID 3 (V): H 8.866 8.866 9.038 -0.172 RESID 4 (Q): N 122.509 122.509 121.216 1.293 RESID 4 (Q): C 176.878 176.878 175.584 1.294 RESID 4 (Q): CA 54.598 54.598 54.179 0.419 RESID 4 (Q): CB 29.830 29.830 29.956 -0.126 RESID 4 (Q): H 8.295 8.295 8.460 -0.165 RESID 5 (N): N 124.919 124.919 121.443 3.476 RESID 5 (N): C 177.265 177.265 176.963 0.302 RESID 5 (N): CA 50.735 50.735 52.904 -2.169 RESID 5 (N): CB 38.044 38.044 39.023 -0.979 RESID 5 (N): H 8.826 8.826 8.944 -0.118 RESID 6 (L): N 119.054 119.054 122.585 -3.531 RESID 6 (L): C 178.117 178.117 177.606 0.511 RESID 6 (L): CA 57.091 57.091 57.288 -0.197 RESID 6 (L): CB 40.486 40.486 40.744 -0.258 RESID 6 (L): H 8.122 8.122 8.700 -0.578 RESID 7 (Q): N 116.418 116.418 116.824 -0.406 RESID 7 (Q): C 176.219 176.219 176.420 -0.201 RESID 7 (Q): CA 55.744 55.744 55.502 0.242 RESID 7 (Q): CB 27.704 27.704 28.465 -0.761 RESID 7 (Q): H 7.508 7.508 8.065 -0.557 RESID 8 (G): N 108.195 108.195 106.041 2.154 RESID 8 (G): C 174.173 174.173 174.024 0.149 RESID 8 (G): CA 44.989 44.989 45.106 -0.117 RESID 8 (G): H 8.030 8.030 7.598 0.432 RESID 9 (Q): N 120.479 120.479 119.231 1.248 RESID 9 (Q): C 175.131 175.131 175.534 -0.403 RESID 9 (Q): CA 53.889 53.889 55.101 -1.212 RESID 9 (Q): CB 28.735 28.735 29.257 -0.522 RESID 9 (Q): H 7.856 7.856 8.011 -0.155 RESID 10 (M): N 121.290 121.290 122.705 -1.415 RESID 10 (M): C 175.928 175.928 176.188 -0.260 RESID 10 (M): CA 53.759 53.759 54.671 -0.912 RESID 10 (M): CB 30.347 30.347 31.387 -1.040 RESID 10 (M): H 8.403 8.403 8.631 -0.228 RESID 11 (V): N 120.364 120.364 121.280 -0.916 RESID 11 (V): C 174.208 174.208 174.275 -0.067 RESID 11 (V): CA 59.235 59.235 59.702 -0.467 RESID 11 (V): CB 34.606 34.606 35.382 -0.776 RESID 11 (V): H 9.036 9.036 8.861 0.175 RESID 12 (H): N 121.877 121.877 122.882 -1.005 RESID 12 (H): CA 56.827 56.827 56.120 0.707 RESID 12 (H): CB 31.713 31.713 30.522 1.191 RESID 12 (H): H 8.642 8.642 8.672 -0.030 RESID 13 (Q): N 126.102 126.102 126.532 -0.430 RESID 13 (Q): C 173.703 173.703 174.294 -0.591 RESID 13 (Q): CA 53.626 53.626 54.015 -0.389 RESID 13 (Q): CB 31.524 31.524 30.895 0.628 RESID 13 (Q): H 7.905 7.905 7.797 0.108 RESID 14 (A): N 125.798 125.798 127.202 -1.404 RESID 14 (A): C 178.115 178.115 177.759 0.356 RESID 14 (A): CA 51.739 51.739 52.406 -0.667 RESID 14 (A): CB 18.009 18.009 19.691 -1.682 RESID 14 (A): H 8.248 8.248 8.454 -0.206 RESID 15 (I): N 121.853 121.853 122.761 -0.908 RESID 15 (I): C 174.670 174.670 175.981 -1.311 RESID 15 (I): CA 61.604 61.604 61.555 0.049 RESID 15 (I): CB 37.613 37.613 39.180 -1.567 RESID 15 (I): H 8.207 8.207 8.195 0.012 RESID 16 (S): N 123.681 123.681 123.932 -0.251 RESID 16 (S): C 174.298 174.298 174.111 0.187 RESID 16 (S): CA 55.823 55.823 56.544 -0.721 RESID 16 (S): CB 63.057 63.057 62.925 0.132 RESID 16 (S): H 8.391 8.391 8.420 -0.029 RESID 17 (P): C 178.827 178.827 178.305 0.522 RESID 17 (P): CA 65.038 65.038 65.289 -0.251 RESID 17 (P): CB 31.142 31.142 31.823 -0.681 RESID 18 (R): N 116.467 116.467 116.750 -0.283 RESID 18 (R): C 179.351 179.351 178.785 0.566 RESID 18 (R): CA 58.853 58.853 58.961 -0.108 RESID 18 (R): CB 28.926 28.926 29.600 -0.674 RESID 18 (R): H 7.914 7.914 8.619 -0.705 RESID 19 (T): N 119.838 119.838 118.459 1.379 RESID 19 (T): C 175.796 175.796 176.670 -0.874 RESID 19 (T): CA 65.919 65.919 66.812 -0.893 RESID 19 (T): CB 67.762 67.762 68.609 -0.847 RESID 19 (T): H 7.620 7.620 7.762 -0.142 RESID 20 (L): N 121.383 121.383 122.525 -1.142 RESID 20 (L): C 178.591 178.591 179.334 -0.743 RESID 20 (L): CA 57.802 57.802 58.289 -0.487 RESID 20 (L): CB 40.426 40.426 41.713 -1.287 RESID 20 (L): H 7.963 7.963 8.631 -0.668 RESID 21 (N): N 116.284 116.284 117.585 -1.301 RESID 21 (N): C 177.526 177.526 177.512 0.014 RESID 21 (N): CA 55.679 55.679 56.136 -0.458 RESID 21 (N): CB 37.657 37.657 38.305 -0.648 RESID 21 (N): H 8.518 8.518 8.288 0.230 RESID 22 (A): N 122.464 122.464 123.448 -0.984 RESID 22 (A): CA 54.486 54.486 55.203 -0.717 RESID 22 (A): CB 17.409 17.409 18.129 -0.720 RESID 22 (A): H 7.686 7.686 7.955 -0.269 RESID 23 (W): C 175.906 175.906 178.139 -2.233 RESID 23 (W): CA 58.118 58.118 60.150 -2.031 RESID 24 (V): N 118.364 118.364 119.490 -1.126 RESID 24 (V): C 178.306 178.306 177.548 0.758 RESID 24 (V): CA 66.121 66.121 65.762 0.359 RESID 24 (V): CB 30.675 30.675 31.549 -0.874 RESID 24 (V): H 8.211 8.211 8.215 -0.004 RESID 25 (K): N 118.058 118.058 120.693 -2.635 RESID 25 (K): C 178.704 178.704 178.574 0.130 RESID 25 (K): CA 58.386 58.386 59.462 -1.076 RESID 25 (K): CB 30.792 30.792 32.310 -1.518 RESID 25 (K): H 7.664 7.664 7.578 0.086 RESID 26 (V): C 177.469 177.469 178.027 -0.558 RESID 26 (V): CA 65.601 65.601 66.903 -1.302 RESID 27 (V): N 120.450 120.450 118.928 1.522 RESID 27 (V): C 179.017 179.017 177.440 1.577 RESID 27 (V): CA 65.332 65.332 66.395 -1.063 RESID 27 (V): H 7.267 7.267 7.323 -0.056 RESID 28 (E): N 120.013 120.013 118.875 1.138 RESID 28 (E): C 178.548 178.548 179.025 -0.477 RESID 28 (E): CA 58.829 58.829 59.406 -0.577 RESID 28 (E): CB 28.996 28.996 29.460 -0.464 RESID 28 (E): H 8.152 8.152 7.533 0.619 RESID 29 (E): N 116.341 116.341 118.540 -2.199 RESID 29 (E): C 178.425 178.425 178.677 -0.252 RESID 29 (E): CA 58.074 58.074 58.019 0.055 RESID 29 (E): CB 29.963 29.963 30.453 -0.490 RESID 29 (E): H 8.016 8.016 8.044 -0.028 RESID 30 (K): N 115.917 115.917 119.454 -3.537 RESID 30 (K): C 176.723 176.723 175.678 1.045 RESID 30 (K): CA 54.979 54.979 53.988 0.991 RESID 30 (K): CB 31.428 31.428 29.849 1.579 RESID 30 (K): H 8.305 8.305 8.262 0.043 RESID 31 (A): N 123.568 123.568 123.401 0.167 RESID 31 (A): C 174.002 174.002 176.690 -2.688 RESID 31 (A): CA 52.659 52.659 54.417 -1.758 RESID 31 (A): CB 16.561 16.561 18.457 -1.896 RESID 31 (A): H 7.776 7.776 7.268 0.508 RESID 32 (F): N 113.734 113.734 117.268 -3.534 RESID 32 (F): C 174.655 174.655 174.451 0.204 RESID 32 (F): CA 57.609 57.609 55.923 1.686 RESID 32 (F): CB 36.684 36.684 37.995 -1.311 RESID 32 (F): H 7.165 7.165 8.083 -0.918 RESID 33 (S): N 114.771 114.771 118.226 -3.455 RESID 33 (S): C 173.330 173.330 174.554 -1.224 RESID 33 (S): CA 56.575 56.575 57.553 -0.978 RESID 33 (S): CB 62.710 62.710 63.462 -0.752 RESID 33 (S): H 7.103 7.103 7.545 -0.442 RESID 34 (P): C 178.587 178.587 178.485 0.102 RESID 34 (P): CA 65.758 65.758 65.334 0.424 RESID 34 (P): CB 30.853 30.853 31.822 -0.969 RESID 35 (E): N 116.146 116.146 117.090 -0.944 RESID 35 (E): C 177.344 177.344 178.528 -1.184 RESID 35 (E): CA 58.325 58.325 58.967 -0.642 RESID 35 (E): CB 28.896 28.896 28.981 -0.085 RESID 35 (E): H 8.524 8.524 8.718 -0.194 RESID 36 (V): N 117.234 117.234 119.807 -2.573 RESID 36 (V): C 176.812 176.812 177.093 -0.281 RESID 36 (V): CA 64.662 64.662 65.845 -1.183 RESID 36 (V): CB 30.815 30.815 31.891 -1.076 RESID 36 (V): H 8.182 8.182 7.912 0.270 RESID 37 (I): N 119.576 119.576 120.629 -1.053 RESID 37 (I): C 175.364 175.364 174.902 0.462 RESID 37 (I): CA 67.294 67.294 67.180 0.114 RESID 37 (I): CB 34.073 34.073 35.545 -1.472 RESID 37 (I): H 7.438 7.438 7.581 -0.143 RESID 38 (P): C 180.208 180.208 178.861 1.347 RESID 38 (P): CA 64.949 64.949 66.030 -1.081 RESID 38 (P): CB 29.647 29.647 31.405 -1.758 RESID 39 (M): N 116.366 116.366 117.193 -0.827 RESID 39 (M): C 177.328 177.328 178.429 -1.101 RESID 39 (M): CA 57.774 57.774 57.656 0.118 RESID 39 (M): CB 31.107 31.107 31.805 -0.698 RESID 39 (M): H 7.018 7.018 7.612 -0.594 RESID 40 (F): N 120.980 120.980 121.091 -0.111 RESID 40 (F): C 178.739 178.739 177.452 1.287 RESID 40 (F): CA 61.458 61.458 61.459 -0.001 RESID 40 (F): CB 37.615 37.615 38.908 -1.293 RESID 40 (F): H 8.748 8.748 8.956 -0.208 RESID 41 (S): N 114.837 114.837 114.898 -0.061 RESID 41 (S): C 175.784 175.784 176.759 -0.975 RESID 41 (S): CA 61.979 61.979 61.233 0.746 RESID 41 (S): H 8.327 8.327 8.041 0.286 RESID 42 (A): N 122.409 122.409 124.733 -2.324 RESID 42 (A): C 180.423 180.423 180.273 0.150 RESID 42 (A): CA 54.191 54.191 54.725 -0.534 RESID 42 (A): CB 17.418 17.418 18.556 -1.138 RESID 42 (A): H 7.703 7.703 7.590 0.113 RESID 43 (L): C 176.663 176.663 178.382 -1.719 RESID 43 (L): CA 55.701 55.701 57.052 -1.351 RESID 44 (S): N 109.630 109.630 112.485 -2.855 RESID 44 (S): C 174.789 174.789 173.436 1.353 RESID 44 (S): CA 57.060 57.060 58.105 -1.045 RESID 44 (S): CB 62.801 62.801 62.834 -0.033 RESID 44 (S): H 7.083 7.083 7.505 -0.422 RESID 45 (E): N 125.573 125.573 122.217 3.356 RESID 45 (E): C 178.209 178.209 176.975 1.234 RESID 45 (E): CA 57.828 57.828 57.854 -0.026 RESID 45 (E): CB 28.286 28.286 29.631 -1.345 RESID 45 (E): H 7.005 7.005 6.952 0.053 RESID 46 (G): N 115.883 115.883 111.536 4.347 RESID 46 (G): C 174.335 174.335 174.026 0.309 RESID 46 (G): CA 45.438 45.438 45.045 0.392 RESID 46 (G): H 9.218 9.218 8.369 0.849 RESID 47 (A): N 120.289 120.289 124.734 -4.445 RESID 47 (A): C 178.457 178.457 177.191 1.266 RESID 47 (A): CA 52.699 52.699 52.175 0.524 RESID 47 (A): CB 19.300 19.300 19.394 -0.094 RESID 47 (A): H 7.425 7.425 7.502 -0.077 RESID 48 (T): N 109.456 109.456 116.371 -6.915 RESID 48 (T): C 174.625 174.625 174.582 0.043 RESID 48 (T): CA 59.497 59.497 60.419 -0.922 RESID 48 (T): CB 68.913 68.913 68.359 0.554 RESID 48 (T): H 8.714 8.714 8.226 0.488 RESID 49 (P): C 176.943 176.943 178.449 -1.506 RESID 49 (P): CA 66.751 66.751 66.343 0.408 RESID 49 (P): CB 29.736 29.736 31.669 -1.933 RESID 50 (Q): N 116.430 116.430 117.436 -1.006 RESID 50 (Q): C 178.919 178.919 177.785 1.134 RESID 50 (Q): CA 59.693 59.693 58.982 0.711 RESID 50 (Q): CB 28.084 28.084 27.942 0.142 RESID 50 (Q): H 8.343 8.343 8.358 -0.015 RESID 51 (D): N 120.777 120.777 120.554 0.223 RESID 51 (D): C 178.224 178.224 179.055 -0.831 RESID 51 (D): CA 57.243 57.243 57.570 -0.327 RESID 51 (D): CB 40.659 40.659 40.650 0.009 RESID 51 (D): H 7.911 7.911 7.722 0.189 RESID 52 (L): N 120.348 120.348 119.969 0.379 RESID 52 (L): C 178.982 178.982 178.801 0.181 RESID 52 (L): CA 57.719 57.719 58.214 -0.495 RESID 52 (L): CB 39.370 39.370 41.901 -2.531 RESID 52 (L): H 8.047 8.047 8.358 -0.311 RESID 53 (N): N 118.184 118.184 117.274 0.910 RESID 53 (N): C 178.149 178.149 177.409 0.740 RESID 53 (N): CA 56.040 56.040 56.602 -0.562 RESID 53 (N): CB 36.716 36.716 38.878 -2.162 RESID 53 (N): H 8.598 8.598 8.392 0.206 RESID 54 (T): N 120.221 120.221 118.007 2.214 RESID 54 (T): C 177.093 177.093 176.888 0.205 RESID 54 (T): CA 66.747 66.747 66.755 -0.008 RESID 54 (T): CB 67.605 67.605 68.609 -1.004 RESID 54 (T): H 8.376 8.376 8.077 0.299 RESID 55 (M): N 120.351 120.351 119.858 0.493 RESID 55 (M): C 179.471 179.471 178.894 0.577 RESID 55 (M): CA 59.922 59.922 57.795 2.127 RESID 55 (M): CB 32.091 32.091 31.810 0.281 RESID 55 (M): H 7.899 7.899 7.954 -0.055 RESID 56 (L): N 121.056 121.056 119.703 1.353 RESID 56 (L): C 178.977 178.977 179.529 -0.552 RESID 56 (L): CA 57.792 57.792 57.385 0.407 RESID 56 (L): CB 40.223 40.223 41.409 -1.186 RESID 56 (L): H 8.531 8.531 8.046 0.485 RESID 57 (N): N 116.462 116.462 118.347 -1.885 RESID 57 (N): C 177.102 177.102 177.968 -0.866 RESID 57 (N): CA 54.773 54.773 56.212 -1.439 RESID 57 (N): CB 37.592 37.592 38.573 -0.981 RESID 57 (N): H 8.376 8.376 8.620 -0.244 RESID 58 (T): N 111.759 111.759 116.126 -4.367 RESID 58 (T): C 174.958 174.958 175.563 -0.605 RESID 58 (T): CA 63.640 63.640 65.959 -2.319 RESID 58 (T): CB 69.069 69.069 69.336 -0.267 RESID 58 (T): H 7.485 7.485 7.767 -0.282 RESID 59 (V): N 120.111 120.111 115.014 5.097 RESID 59 (V): C 175.994 175.994 176.331 -0.337 RESID 59 (V): CA 62.564 62.564 60.285 2.279 RESID 59 (V): CB 30.523 30.523 31.670 -1.147 RESID 59 (V): H 7.304 7.304 7.530 -0.226 RESID 60 (G): N 113.268 113.268 110.652 2.616 RESID 60 (G): C 174.472 174.472 175.284 -0.812 RESID 60 (G): CA 44.892 44.892 47.237 -2.345 RESID 60 (G): H 8.192 8.192 7.533 0.659 RESID 61 (G): N 108.982 108.982 107.922 1.060 RESID 61 (G): C 173.931 173.931 175.319 -1.388 RESID 61 (G): CA 44.891 44.891 45.847 -0.956 RESID 61 (G): H 8.208 8.208 8.262 -0.054 RESID 62 (H): N 119.366 119.366 122.250 -2.884 RESID 62 (H): CA 55.375 55.375 55.801 -0.426 RESID 62 (H): CB 28.338 28.338 27.875 0.463 RESID 62 (H): H 8.250 8.250 7.633 0.617 RESID 63 (Q): N 120.109 120.109 124.242 -4.133 RESID 63 (Q): C 178.616 178.616 177.537 1.079 RESID 63 (Q): CA 60.120 60.120 59.687 0.433 RESID 63 (Q): CB 27.520 27.520 28.896 -1.376 RESID 63 (Q): H 8.314 8.314 7.933 0.381 RESID 64 (A): N 122.074 122.074 121.868 0.206 RESID 64 (A): C 180.645 180.645 178.799 1.846 RESID 64 (A): CA 54.781 54.781 54.830 -0.049 RESID 64 (A): CB 16.830 16.830 17.931 -1.101 RESID 64 (A): H 8.641 8.641 8.496 0.145 RESID 65 (A): N 122.037 122.037 120.273 1.764 RESID 65 (A): C 179.165 179.165 178.902 0.263 RESID 65 (A): CA 54.300 54.300 54.791 -0.491 RESID 65 (A): CB 17.403 17.403 18.346 -0.943 RESID 65 (A): H 7.947 7.947 7.975 -0.028 RESID 66 (M): N 115.905 115.905 118.768 -2.863 RESID 66 (M): C 179.427 179.427 178.284 1.143 RESID 66 (M): CA 56.210 56.210 58.045 -1.835 RESID 66 (M): CB 29.680 29.680 31.930 -2.250 RESID 66 (M): H 8.328 8.328 8.504 -0.176 RESID 67 (Q): N 120.620 120.620 119.585 1.035 RESID 67 (Q): C 178.381 178.381 178.436 -0.055 RESID 67 (Q): CA 58.494 58.494 58.786 -0.292 RESID 67 (Q): CB 26.902 26.902 28.181 -1.279 RESID 67 (Q): H 8.177 8.177 8.172 0.005 RESID 68 (M): N 119.708 119.708 118.855 0.853 RESID 68 (M): C 179.669 179.669 178.688 0.981 RESID 68 (M): CA 58.422 58.422 58.053 0.369 RESID 68 (M): CB 31.717 31.717 31.996 -0.279 RESID 68 (M): H 7.565 7.565 7.666 -0.101 RESID 69 (L): N 123.233 123.233 121.073 2.160 RESID 69 (L): C 178.454 178.454 178.285 0.169 RESID 69 (L): CA 58.509 58.509 58.615 -0.106 RESID 69 (L): CB 40.712 40.712 41.576 -0.864 RESID 69 (L): H 8.292 8.292 8.432 -0.140 RESID 70 (K): N 119.545 119.545 120.150 -0.605 RESID 70 (K): C 178.891 178.891 178.518 0.373 RESID 70 (K): CA 59.369 59.369 60.354 -0.985 RESID 70 (K): CB 30.800 30.800 32.187 -1.387 RESID 70 (K): H 8.309 8.309 8.306 0.003 RESID 71 (E): N 119.052 119.052 118.322 0.730 RESID 71 (E): C 179.463 179.463 179.041 0.422 RESID 71 (E): CA 59.085 59.085 59.496 -0.411 RESID 71 (E): CB 28.395 28.395 29.380 -0.985 RESID 71 (E): H 8.167 8.167 7.865 0.302 RESID 72 (T): N 117.959 117.959 117.535 0.424 RESID 72 (T): C 175.916 175.916 176.629 -0.713 RESID 72 (T): CA 66.929 66.929 67.021 -0.092 RESID 72 (T): CB 68.245 68.245 68.765 -0.520 RESID 72 (T): H 7.798 7.798 7.729 0.069 RESID 73 (I): N 122.304 122.304 121.857 0.447 RESID 73 (I): C 176.862 176.862 177.552 -0.690 RESID 73 (I): CA 65.578 65.578 65.577 0.001 RESID 73 (I): CB 37.005 37.005 37.917 -0.912 RESID 73 (I): H 8.264 8.264 8.503 -0.239 RESID 74 (N): N 116.969 116.969 117.661 -0.692 RESID 74 (N): C 178.642 178.642 177.310 1.332 RESID 74 (N): CA 55.608 55.608 56.495 -0.887 RESID 74 (N): CB 36.993 36.993 38.353 -1.360 RESID 74 (N): H 8.168 8.168 8.505 -0.337 RESID 75 (E): N 122.119 122.119 120.119 2.000 RESID 75 (E): C 179.549 179.549 178.762 0.787 RESID 75 (E): CA 58.922 58.922 59.642 -0.720 RESID 75 (E): CB 28.408 28.408 29.588 -1.180 RESID 75 (E): H 7.917 7.917 7.881 0.036 RESID 76 (E): N 120.864 120.864 119.076 1.788 RESID 76 (E): C 179.419 179.419 178.500 0.919 RESID 76 (E): CA 57.666 57.666 58.447 -0.781 RESID 76 (E): CB 26.090 26.090 28.386 -2.296 RESID 76 (E): H 8.093 8.093 8.064 0.029 RESID 77 (A): N 124.313 124.313 121.254 3.059 RESID 77 (A): C 178.886 178.886 179.577 -0.691 RESID 77 (A): CA 54.409 54.409 54.876 -0.466 RESID 77 (A): CB 16.646 16.646 17.990 -1.344 RESID 77 (A): H 8.252 8.252 7.905 0.347 RESID 78 (A): N 119.677 119.677 120.485 -0.808 RESID 78 (A): C 181.363 181.363 179.241 2.122 RESID 78 (A): CA 54.216 54.216 55.048 -0.832 RESID 78 (A): CB 16.780 16.780 18.197 -1.417 RESID 78 (A): H 7.448 7.448 7.684 -0.236 RESID 79 (E): N 121.439 121.439 119.709 1.730 RESID 79 (E): C 178.435 178.435 178.398 0.037 RESID 79 (E): CA 58.108 58.108 58.862 -0.754 RESID 79 (E): CB 28.086 28.086 29.767 -1.681 RESID 79 (E): H 7.703 7.703 7.591 0.112 RESID 80 (W): N 121.542 121.542 122.152 -0.610 RESID 80 (W): C 179.638 179.638 178.316 1.322 RESID 80 (W): CA 61.332 61.332 61.029 0.303 RESID 80 (W): CB 28.839 28.839 29.843 -1.004 RESID 80 (W): H 8.403 8.403 8.802 -0.399 RESID 81 (D): N 120.032 120.032 118.674 1.358 RESID 81 (D): C 178.560 178.560 178.243 0.317 RESID 81 (D): CA 57.136 57.136 56.892 0.244 RESID 81 (D): CB 38.998 38.998 40.557 -1.559 RESID 81 (D): H 8.160 8.160 8.206 -0.046 RESID 82 (R): N 121.010 121.010 119.267 1.743 RESID 82 (R): C 178.218 178.218 178.401 -0.183 RESID 82 (R): CA 58.773 58.773 57.885 0.888 RESID 82 (R): CB 29.634 29.634 29.908 -0.274 RESID 82 (R): H 7.773 7.773 7.387 0.386 RESID 83 (L): N 117.073 117.073 117.979 -0.906 RESID 83 (L): C 176.303 176.303 177.421 -1.118 RESID 83 (L): CA 54.728 54.728 56.033 -1.305 RESID 83 (L): CB 41.595 41.595 42.499 -0.904 RESID 83 (L): H 7.524 7.524 7.809 -0.285 RESID 84 (H): N 117.332 117.332 115.625 1.707 RESID 84 (H): CA 52.667 52.667 52.750 -0.083 RESID 84 (H): CB 26.492 26.492 29.359 -2.867 RESID 84 (H): H 7.605 7.605 7.858 -0.253 RESID 85 (P): C 177.121 177.121 176.870 0.251 RESID 85 (P): CA 62.693 62.693 62.722 -0.029 RESID 85 (P): CB 30.970 30.970 32.382 -1.412 RESID 86 (V): N 121.026 121.026 122.979 -1.953 RESID 86 (V): C 176.285 176.285 175.604 0.681 RESID 86 (V): CA 61.702 61.702 62.730 -1.028 RESID 86 (V): CB 31.980 31.980 32.457 -0.477 RESID 86 (V): H 8.128 8.128 8.391 -0.263 RESID 87 (H): N 125.331 125.331 127.746 -2.415 RESID 87 (H): CA 55.413 55.413 55.268 0.145 RESID 87 (H): CB 29.192 29.192 31.165 -1.973 RESID 87 (H): H 8.764 8.764 8.777 -0.013 RESID 88 (A): N 127.669 127.669 129.278 -1.609 RESID 88 (A): C 177.486 177.486 178.047 -0.561 RESID 88 (A): CA 51.838 51.838 52.373 -0.535 RESID 88 (A): CB 18.382 18.382 19.418 -1.036 RESID 88 (A): H 8.390 8.390 8.764 -0.374 RESID 89 (G): N 109.329 109.329 108.779 0.550 RESID 89 (G): C 171.236 171.236 172.748 -1.512 RESID 89 (G): CA 43.948 43.948 44.222 -0.274 RESID 89 (G): H 7.941 7.941 8.189 -0.248 RESID 90 (P): C 176.958 176.958 176.063 0.895 RESID 90 (P): CA 62.511 62.511 62.730 -0.219 RESID 90 (P): CB 31.228 31.228 32.403 -1.175 RESID 91 (I): N 122.182 122.182 116.434 5.748 RESID 91 (I): C 175.783 175.783 175.745 0.038 RESID 91 (I): CA 59.715 59.715 59.883 -0.168 RESID 91 (I): CB 37.690 37.690 39.003 -1.313 RESID 91 (I): H 8.241 8.241 7.972 0.269 RESID 92 (A): N 130.752 130.752 129.527 1.225 RESID 92 (A): C 175.049 175.049 177.372 -2.323 RESID 92 (A): CA 50.053 50.053 50.562 -0.509 RESID 92 (A): CB 17.025 17.025 18.290 -1.265 RESID 92 (A): H 8.263 8.263 8.302 -0.039 RESID 93 (P): C 178.175 178.175 177.218 0.957 RESID 93 (P): CA 63.531 63.531 64.536 -1.005 RESID 93 (P): CB 30.598 30.598 31.826 -1.228 RESID 94 (G): N 112.274 112.274 104.383 7.891 RESID 94 (G): C 174.269 174.269 173.668 0.601 RESID 94 (G): CA 44.950 44.950 44.876 0.075 RESID 94 (G): H 8.613 8.613 8.205 0.408 RESID 95 (Q): N 120.049 120.049 118.741 1.308 RESID 95 (Q): C 175.195 175.195 174.894 0.301 RESID 95 (Q): CA 54.181 54.181 54.732 -0.551 RESID 95 (Q): CB 28.964 28.964 31.199 -2.235 RESID 95 (Q): H 7.788 7.788 7.857 -0.069 RESID 96 (M): N 121.542 121.542 120.792 0.750 RESID 96 (M): C 176.075 176.075 175.307 0.768 RESID 96 (M): CA 54.302 54.302 53.438 0.864 RESID 96 (M): CB 33.487 33.487 34.912 -1.425 RESID 96 (M): H 8.414 8.414 8.319 0.095 RESID 97 (R): N 123.895 123.895 126.362 -2.467 RESID 97 (R): C 174.886 174.886 175.712 -0.826 RESID 97 (R): CA 54.851 54.851 56.563 -1.712 RESID 97 (R): CB 29.102 29.102 31.586 -2.484 RESID 97 (R): H 8.668 8.668 8.551 0.117 RESID 98 (E): N 123.454 123.454 125.047 -1.593 RESID 98 (E): C 174.698 174.698 174.862 -0.164 RESID 98 (E): CA 53.934 53.934 53.956 -0.022 RESID 98 (E): CB 28.870 28.870 29.455 -0.585 RESID 98 (E): H 8.640 8.640 8.768 -0.128 RESID 99 (P): C 177.310 177.310 176.509 0.801 RESID 99 (P): CA 62.255 62.255 62.153 0.102 RESID 100 (R): N 122.249 122.249 120.297 1.952 RESID 100 (R): C 178.541 178.541 178.490 0.051 RESID 100 (R): CA 52.791 52.791 53.881 -1.090 RESID 100 (R): CB 29.651 29.651 31.284 -1.633 RESID 100 (R): H 9.705 9.705 8.631 1.074 RESID 101 (G): N 117.171 117.171 109.002 8.169 RESID 101 (G): C 176.082 176.082 176.032 0.050 RESID 101 (G): CA 47.978 47.978 47.396 0.582 RESID 101 (G): H 11.576 11.576 9.108 2.468 RESID 102 (S): N 115.107 115.107 115.516 -0.409 RESID 102 (S): C 176.928 176.928 175.805 1.123 RESID 102 (S): CA 60.505 60.505 60.995 -0.490 RESID 102 (S): CB 61.273 61.273 62.315 -1.042 RESID 102 (S): H 9.200 9.200 8.418 0.782 RESID 103 (D): N 123.327 123.327 123.808 -0.481 RESID 103 (D): C 179.792 179.792 178.070 1.722 RESID 103 (D): CA 56.436 56.436 57.023 -0.587 RESID 103 (D): CB 40.660 40.660 40.406 0.254 RESID 103 (D): H 7.313 7.313 7.370 -0.057 RESID 104 (I): N 126.089 126.089 119.076 7.013 RESID 104 (I): C 172.708 172.708 176.557 -3.849 RESID 104 (I): CA 65.268 65.268 64.053 1.215 RESID 104 (I): CB 35.733 35.733 37.496 -1.763 RESID 104 (I): H 7.376 7.376 7.506 -0.130 RESID 105 (A): N 112.574 112.574 118.381 -5.807 RESID 105 (A): C 177.245 177.245 177.083 0.162 RESID 105 (A): CA 50.158 50.158 51.655 -1.497 RESID 105 (A): CB 17.583 17.583 19.261 -1.678 RESID 105 (A): H 6.905 6.905 7.617 -0.712 RESID 106 (G): N 102.545 102.545 105.724 -3.179 RESID 106 (G): C 173.806 173.806 175.480 -1.674 RESID 106 (G): CA 44.935 44.935 46.112 -1.177 RESID 106 (G): H 6.901 6.901 7.414 -0.513 RESID 107 (T): N 113.545 113.545 115.425 -1.880 RESID 107 (T): C 176.994 176.994 175.834 1.160 RESID 107 (T): CA 63.491 63.491 65.202 -1.711 RESID 107 (T): CB 68.163 68.163 68.889 -0.726 RESID 107 (T): H 8.167 8.167 7.850 0.317 RESID 108 (T): N 106.587 106.587 112.191 -5.604 RESID 108 (T): C 173.286 173.286 174.177 -0.891 RESID 108 (T): CA 60.644 60.644 61.549 -0.905 RESID 108 (T): CB 68.841 68.841 69.908 -1.067 RESID 108 (T): H 7.078 7.078 7.656 -0.578 RESID 109 (S): N 112.545 112.545 117.018 -4.473 RESID 109 (S): C 174.072 174.072 173.640 0.432 RESID 109 (S): CA 53.759 53.759 57.014 -3.255 RESID 109 (S): CB 65.925 65.925 65.609 0.316 RESID 109 (S): H 7.063 7.063 7.751 -0.688 RESID 110 (T): N 113.000 113.000 115.120 -2.120 RESID 110 (T): C 175.876 175.876 175.542 0.334 RESID 110 (T): CA 59.109 59.109 60.302 -1.193 RESID 110 (T): CB 70.769 70.769 70.044 0.725 RESID 110 (T): H 8.787 8.787 8.323 0.464 RESID 111 (L): N 122.955 122.955 123.520 -0.565 RESID 111 (L): C 178.190 178.190 178.393 -0.203 RESID 111 (L): CA 57.509 57.509 58.696 -1.187 RESID 111 (L): CB 39.984 39.984 41.330 -1.346 RESID 111 (L): H 8.744 8.744 8.553 0.191 RESID 112 (Q): N 116.038 116.038 117.165 -1.127 RESID 112 (Q): C 179.694 179.694 178.519 1.175 RESID 112 (Q): CA 59.104 59.104 59.578 -0.474 RESID 112 (Q): CB 26.831 26.831 27.838 -1.008 RESID 112 (Q): H 8.087 8.087 8.817 -0.730 RESID 113 (E): N 121.141 121.141 119.942 1.199 RESID 113 (E): C 177.739 177.739 179.061 -1.322 RESID 113 (E): CA 58.363 58.363 59.106 -0.743 RESID 113 (E): CB 28.268 28.268 29.151 -0.883 RESID 113 (E): H 7.597 7.597 7.697 -0.100 RESID 114 (Q): N 118.191 118.191 119.393 -1.202 RESID 114 (Q): C 178.242 178.242 178.676 -0.434 RESID 114 (Q): CA 59.584 59.584 59.475 0.109 RESID 114 (Q): CB 26.944 26.944 28.983 -2.039 RESID 114 (Q): H 7.939 7.939 8.186 -0.247 RESID 115 (I): N 118.450 118.450 120.061 -1.611 RESID 115 (I): C 179.560 179.560 178.161 1.399 RESID 115 (I): CA 65.128 65.128 64.983 0.145 RESID 115 (I): CB 37.374 37.374 37.745 -0.371 RESID 115 (I): H 8.568 8.568 8.666 -0.098 RESID 116 (G): N 111.333 111.333 108.220 3.113 RESID 116 (G): C 176.068 176.068 175.588 0.480 RESID 116 (G): CA 46.753 46.753 46.818 -0.065 RESID 116 (G): H 8.096 8.096 8.118 -0.022 RESID 117 (W): N 121.898 121.898 121.064 0.834 RESID 117 (W): C 178.922 178.922 178.202 0.720 RESID 117 (W): CA 61.621 61.621 58.761 2.860 RESID 117 (W): CB 26.857 26.857 29.488 -2.631 RESID 117 (W): H 8.209 8.209 7.825 0.384 RESID 118 (M): N 116.542 116.542 118.038 -1.496 RESID 118 (M): C 177.388 177.388 177.314 0.074 RESID 118 (M): CA 59.236 59.236 57.855 1.381 RESID 118 (M): CB 33.926 33.926 32.509 1.417 RESID 118 (M): H 8.444 8.444 8.367 0.077 RESID 119 (T): N 105.059 105.059 108.615 -3.556 RESID 119 (T): C 173.698 173.698 174.560 -0.862 RESID 119 (T): CA 60.733 60.733 61.529 -0.796 RESID 119 (T): CB 69.513 69.513 69.144 0.369 RESID 119 (T): H 7.846 7.846 7.813 0.033 RESID 120 (H): N 123.771 123.771 122.814 0.957 RESID 120 (H): CA 56.833 56.833 56.546 0.287 RESID 120 (H): CB 28.064 28.064 31.200 -3.136 RESID 120 (H): H 7.164 7.164 7.819 -0.655 RESID 121 (N): N 119.903 119.903 120.010 -0.107 RESID 121 (N): C 172.676 172.676 173.498 -0.822 RESID 121 (N): CA 48.856 48.856 50.369 -1.513 RESID 121 (N): CB 39.097 39.097 38.836 0.261 RESID 121 (N): H 7.343 7.343 7.421 -0.078 RESID 123 (P): C 177.534 177.534 176.051 1.483 RESID 123 (P): CA 63.741 63.741 63.298 0.443 RESID 123 (P): CB 31.775 31.775 32.283 -0.508 RESID 124 (I): N 122.849 122.849 122.061 0.788 RESID 124 (I): C 176.283 176.283 174.790 1.493 RESID 124 (I): CA 58.730 58.730 57.223 1.507 RESID 124 (I): CB 37.233 37.233 38.049 -0.816 RESID 124 (I): H 8.169 8.169 8.627 -0.458 RESID 125 (P): C 176.868 176.868 178.041 -1.173 RESID 125 (P): CA 62.385 62.385 62.211 0.174 RESID 125 (P): CB 27.782 27.782 29.532 -1.750 RESID 126 (V): N 116.294 116.294 116.923 -0.629 RESID 126 (V): C 176.590 176.590 177.034 -0.444 RESID 126 (V): CA 65.363 65.363 65.713 -0.350 RESID 126 (V): CB 29.835 29.835 30.910 -1.075 RESID 126 (V): H 8.970 8.970 8.064 0.906 RESID 127 (G): N 106.447 106.447 108.419 -1.972 RESID 127 (G): C 174.703 174.703 175.569 -0.866 RESID 127 (G): CA 46.749 46.749 47.238 -0.489 RESID 127 (G): H 7.652 7.652 8.642 -0.990 RESID 128 (E): N 121.623 121.623 122.131 -0.508 RESID 128 (E): C 179.564 179.564 178.938 0.626 RESID 128 (E): CA 57.803 57.803 59.128 -1.325 RESID 128 (E): CB 28.431 28.431 29.448 -1.017 RESID 128 (E): H 7.487 7.487 7.520 -0.033 RESID 129 (I): N 121.512 121.512 120.295 1.217 RESID 129 (I): C 176.160 176.160 177.245 -1.085 RESID 129 (I): CA 64.812 64.812 64.967 -0.155 RESID 129 (I): CB 37.048 37.048 37.453 -0.405 RESID 129 (I): H 7.989 7.989 8.005 -0.016 RESID 130 (Y): N 117.173 117.173 119.420 -2.247 RESID 130 (Y): C 178.253 178.253 177.088 1.165 RESID 130 (Y): CA 55.781 55.781 59.923 -4.142 RESID 130 (Y): CB 35.821 35.821 37.827 -2.006 RESID 130 (Y): H 7.165 7.165 7.635 -0.470 RESID 131 (K): N 116.783 116.783 119.225 -2.442 RESID 131 (K): C 177.704 177.704 178.859 -1.155 RESID 131 (K): CA 59.987 59.987 59.752 0.235 RESID 131 (K): CB 31.065 31.065 32.158 -1.093 RESID 131 (K): H 7.893 7.893 7.795 0.098 RESID 132 (R): N 118.109 118.109 118.566 -0.457 RESID 132 (R): C 179.163 179.163 178.964 0.199 RESID 132 (R): CA 59.443 59.443 59.127 0.316 RESID 132 (R): CB 28.311 28.311 29.503 -1.192 RESID 132 (R): H 7.444 7.444 7.854 -0.410 RESID 133 (W): N 122.208 122.208 119.796 2.412 RESID 133 (W): C 178.412 178.412 178.744 -0.332 RESID 133 (W): CA 57.982 57.982 58.859 -0.877 RESID 133 (W): CB 28.473 28.473 28.400 0.073 RESID 133 (W): H 7.848 7.848 7.627 0.221 RESID 134 (I): N 119.377 119.377 119.626 -0.249 RESID 134 (I): C 178.229 178.229 178.438 -0.209 RESID 134 (I): CA 64.967 64.967 63.567 1.400 RESID 134 (I): CB 36.899 36.899 36.601 0.298 RESID 134 (I): H 8.366 8.366 7.964 0.402 RESID 135 (I): N 121.583 121.583 120.060 1.523 RESID 135 (I): C 178.458 178.458 178.186 0.272 RESID 135 (I): CA 65.759 65.759 65.731 0.028 RESID 135 (I): CB 36.560 36.560 37.600 -1.040 RESID 135 (I): H 8.721 8.721 8.143 0.578 RESID 136 (L): N 122.910 122.910 119.856 3.054 RESID 136 (L): C 180.667 180.667 179.291 1.376 RESID 136 (L): CA 58.390 58.390 58.061 0.329 RESID 136 (L): CB 40.278 40.278 41.281 -1.003 RESID 136 (L): H 8.195 8.195 8.263 -0.068 RESID 137 (G): N 108.295 108.295 107.108 1.187 RESID 137 (G): C 175.559 175.559 176.066 -0.507 RESID 137 (G): CA 47.061 47.061 47.052 0.009 RESID 137 (G): H 8.105 8.105 7.963 0.142 RESID 138 (L): N 123.082 123.082 122.579 0.503 RESID 138 (L): C 178.850 178.850 178.683 0.167 RESID 138 (L): CA 57.568 57.568 57.775 -0.207 RESID 138 (L): CB 40.986 40.986 41.555 -0.569 RESID 138 (L): H 9.333 9.333 8.341 0.992 RESID 139 (N): N 117.938 117.938 117.662 0.276 RESID 139 (N): C 177.742 177.742 177.551 0.191 RESID 139 (N): CA 56.583 56.583 56.329 0.254 RESID 139 (N): CB 38.574 38.574 38.167 0.407 RESID 139 (N): H 8.607 8.607 8.350 0.257 RESID 140 (K): N 119.634 119.634 119.981 -0.347 RESID 140 (K): C 178.941 178.941 179.200 -0.259 RESID 140 (K): CA 59.532 59.532 59.494 0.038 RESID 140 (K): CB 31.590 31.590 32.421 -0.831 RESID 140 (K): H 7.489 7.489 7.578 -0.089 RESID 141 (I): N 120.495 120.495 119.871 0.624 RESID 141 (I): C 178.242 178.242 177.613 0.629 RESID 141 (I): CA 64.715 64.715 65.521 -0.806 RESID 141 (I): CB 37.361 37.361 37.889 -0.528 RESID 141 (I): H 7.820 7.820 7.857 -0.037 RESID 142 (V): N 118.963 118.963 117.999 0.964 RESID 142 (V): C 178.837 178.837 177.116 1.721 RESID 142 (V): CA 65.102 65.102 65.270 -0.168 RESID 142 (V): CB 30.802 30.802 31.543 -0.740 RESID 142 (V): H 8.420 8.420 8.146 0.274 RESID 143 (R): N 118.110 118.110 118.145 -0.035 RESID 143 (R): C 177.905 177.905 178.039 -0.134 RESID 143 (R): CA 58.020 58.020 58.431 -0.411 RESID 143 (R): CB 29.103 29.103 30.219 -1.116 RESID 143 (R): H 7.513 7.513 7.909 -0.396 RESID 144 (M): N 118.063 118.063 115.478 2.585 RESID 144 (M): CA 57.002 57.002 55.598 1.404 RESID 144 (M): CB 31.937 31.937 33.171 -1.234 RESID 144 (M): H 7.708 7.708 7.642 0.066 RESID 150 (I): C 175.950 175.950 176.084 -0.134 RESID 150 (I): CA 54.937 54.937 64.019 -9.082 RESID 151 (L): N 121.739 121.739 121.809 -0.070 RESID 151 (L): C 179.081 179.081 177.186 1.895 RESID 151 (L): CA 57.887 57.887 57.475 0.412 RESID 151 (L): CB 40.276 40.276 41.880 -1.604 RESID 151 (L): H 8.088 8.088 8.351 -0.263 RESID 152 (D): N 116.919 116.919 117.165 -0.246 RESID 152 (D): CA 54.733 54.733 53.723 1.010 RESID 152 (D): CB 37.577 37.577 41.683 -4.106 RESID 152 (D): H 8.280 8.280 7.995 0.285 RESID 154 (R): C 175.767 175.767 175.298 0.469 RESID 154 (R): CA 53.765 53.765 54.141 -0.376 RESID 154 (R): CB 31.828 31.828 32.248 -0.420 RESID 155 (Q): N 127.597 127.597 124.177 3.420 RESID 155 (Q): C 177.138 177.138 175.619 1.519 RESID 155 (Q): CA 55.402 55.402 55.820 -0.418 RESID 155 (Q): CB 26.369 26.369 29.403 -3.034 RESID 155 (Q): H 7.702 7.702 7.790 -0.088 RESID 156 (G): N 116.971 116.971 112.683 4.288 RESID 156 (G): C 173.487 173.487 175.024 -1.537 RESID 156 (G): CA 44.620 44.620 43.037 1.583 RESID 156 (G): H 9.766 9.766 8.501 1.265 RESID 157 (P): C 177.024 177.024 176.744 0.280 RESID 157 (P): CA 65.236 65.236 64.678 0.558 RESID 158 (K): N 115.398 115.398 114.202 1.196 RESID 158 (K): C 175.647 175.647 175.797 -0.150 RESID 158 (K): CA 53.552 53.552 54.533 -0.981 RESID 158 (K): CB 31.288 31.288 32.636 -1.348 RESID 158 (K): H 8.449 8.449 8.067 0.382 RESID 159 (E): N 126.015 126.015 122.135 3.880 RESID 159 (E): C 174.613 174.613 174.697 -0.084 RESID 159 (E): CA 53.094 53.094 53.340 -0.246 RESID 159 (E): CB 30.960 30.960 29.298 1.662 RESID 159 (E): H 6.965 6.965 7.559 -0.594 RESID 160 (P): C 177.549 177.549 177.274 0.275 RESID 160 (P): CA 62.981 62.981 63.200 -0.219 RESID 160 (P): CB 31.569 31.569 32.198 -0.629 RESID 161 (F): N 128.330 128.330 125.664 2.666 RESID 161 (F): C 176.802 176.802 177.145 -0.343 RESID 161 (F): CA 62.509 62.509 62.319 0.189 RESID 161 (F): CB 38.425 38.425 39.780 -1.355 RESID 161 (F): H 9.365 9.365 9.147 0.218 RESID 162 (R): N 115.935 115.935 118.762 -2.827 RESID 162 (R): C 177.306 177.306 177.357 -0.051 RESID 162 (R): CA 59.309 59.309 59.415 -0.106 RESID 162 (R): CB 28.973 28.973 29.604 -0.631 RESID 162 (R): H 8.955 8.955 8.402 0.553 RESID 163 (D): N 119.341 119.341 118.930 0.411 RESID 163 (D): C 178.200 178.200 177.828 0.372 RESID 163 (D): CA 56.673 56.673 56.723 -0.050 RESID 163 (D): CB 39.404 39.404 40.809 -1.405 RESID 163 (D): H 6.915 6.915 7.741 -0.826 RESID 164 (Y): N 124.517 124.517 121.498 3.019 RESID 164 (Y): C 176.010 176.010 177.122 -1.112 RESID 164 (Y): CA 59.022 59.022 61.136 -2.114 RESID 164 (Y): CB 37.334 37.334 38.135 -0.801 RESID 164 (Y): H 7.449 7.449 7.585 -0.136 RESID 165 (V): N 120.308 120.308 119.011 1.297 RESID 165 (V): C 177.809 177.809 177.870 -0.061 RESID 165 (V): CA 66.119 66.119 66.798 -0.679 RESID 165 (V): CB 30.516 30.516 31.052 -0.536 RESID 165 (V): H 8.233 8.233 8.007 0.226 RESID 166 (D): N 118.556 118.556 119.566 -1.010 RESID 166 (D): C 178.967 178.967 179.026 -0.059 RESID 166 (D): CA 57.397 57.397 57.480 -0.083 RESID 166 (D): CB 40.402 40.402 40.136 0.265 RESID 166 (D): H 7.477 7.477 7.798 -0.321 RESID 167 (R): N 119.305 119.305 119.847 -0.542 RESID 167 (R): C 179.130 179.130 178.704 0.426 RESID 167 (R): CA 59.632 59.632 59.313 0.319 RESID 167 (R): CB 29.301 29.301 30.259 -0.959 RESID 167 (R): H 7.763 7.763 7.908 -0.145 RESID 168 (F): N 124.615 124.615 121.786 2.829 RESID 168 (F): CA 61.879 61.879 61.568 0.311 RESID 168 (F): H 8.964 8.964 8.615 0.349 RESID 193 (N): C 175.073 175.073 173.940 1.133 RESID 193 (N): CA 52.412 52.412 52.793 -0.381 RESID 193 (N): CB 37.527 37.527 40.147 -2.620 RESID 194 (A): N 124.930 124.930 122.788 2.142 RESID 194 (A): C 175.707 175.707 176.912 -1.205 RESID 194 (A): CA 51.299 51.299 52.089 -0.790 RESID 194 (A): CB 17.885 17.885 19.562 -1.677 RESID 194 (A): H 7.170 7.170 7.463 -0.293 RESID 195 (N): N 119.594 119.594 119.661 -0.067 RESID 195 (N): C 172.979 172.979 175.296 -2.317 RESID 195 (N): CA 50.967 50.967 51.929 -0.962 RESID 195 (N): CB 34.808 34.808 37.242 -2.434 RESID 195 (N): H 8.983 8.983 8.379 0.604 RESID 196 (P): C 178.957 178.957 178.142 0.815 RESID 196 (P): CA 66.313 66.313 66.239 0.074 RESID 196 (P): CB 31.188 31.188 31.773 -0.585 RESID 197 (D): N 115.874 115.874 117.332 -1.458 RESID 197 (D): C 179.114 179.114 178.546 0.568 RESID 197 (D): CA 56.882 56.882 56.579 0.303 RESID 197 (D): CB 40.320 40.320 40.394 -0.074 RESID 197 (D): H 7.625 7.625 8.623 -0.998 RESID 198 (C): N 116.924 116.924 119.803 -2.879 RESID 198 (C): C 176.465 176.465 176.116 0.349 RESID 198 (C): CA 63.169 63.169 61.584 1.585 RESID 198 (C): CB 27.167 27.167 28.163 -0.996 RESID 198 (C): H 8.464 8.464 9.193 -0.729 RESID 199 (K): N 122.133 122.133 120.870 1.263 RESID 199 (K): C 178.115 178.115 178.514 -0.399 RESID 199 (K): CA 60.964 60.964 60.026 0.938 RESID 199 (K): CB 31.361 31.361 32.247 -0.886 RESID 199 (K): H 9.412 9.412 8.489 0.923 RESID 200 (T): N 113.262 113.262 114.964 -1.702 RESID 200 (T): C 176.415 176.415 176.580 -0.165 RESID 200 (T): CA 66.219 66.219 66.350 -0.132 RESID 200 (T): CB 68.297 68.297 68.555 -0.258 RESID 200 (T): H 7.494 7.494 7.571 -0.077 RESID 201 (I): N 122.732 122.732 120.791 1.941 RESID 201 (I): C 178.415 178.415 178.253 0.162 RESID 201 (I): CA 63.967 63.967 64.158 -0.191 RESID 201 (I): CB 37.242 37.242 37.841 -0.599 RESID 201 (I): H 6.728 6.728 7.095 -0.367 RESID 202 (L): N 119.251 119.251 120.392 -1.141 RESID 202 (L): C 180.658 180.658 178.948 1.710 RESID 202 (L): CA 57.064 57.064 57.704 -0.640 RESID 202 (L): CB 40.987 40.987 41.427 -0.440 RESID 202 (L): H 8.385 8.385 8.466 -0.081 RESID 203 (K): N 119.240 119.240 118.555 0.685 RESID 203 (K): C 178.347 178.347 177.096 1.251 RESID 203 (K): CA 58.297 58.297 57.944 0.353 RESID 203 (K): CB 30.704 30.704 32.545 -1.841 RESID 203 (K): H 8.395 8.395 8.462 -0.067 RESID 204 (A): N 120.584 120.584 121.072 -0.488 RESID 204 (A): C 178.811 178.811 177.591 1.220 RESID 204 (A): CA 52.939 52.939 51.773 1.166 RESID 204 (A): CB 17.462 17.462 19.315 -1.853 RESID 204 (A): H 7.115 7.115 7.421 -0.306 RESID 205 (L): N 118.684 118.684 120.271 -1.587 RESID 205 (L): C 178.468 178.468 177.478 0.990 RESID 205 (L): CA 55.890 55.890 54.114 1.776 RESID 205 (L): CB 41.404 41.404 42.804 -1.400 RESID 205 (L): H 7.352 7.352 7.187 0.165 RESID 206 (G): N 104.984 104.984 107.554 -2.570 RESID 206 (G): C 171.732 171.732 174.630 -2.898 RESID 206 (G): CA 43.912 43.912 44.381 -0.469 RESID 206 (G): H 7.381 7.381 8.370 -0.989 RESID 207 (P): C 178.227 178.227 177.653 0.574 RESID 207 (P): CA 63.017 63.017 63.806 -0.789 RESID 207 (P): CB 30.945 30.945 32.033 -1.088 RESID 208 (G): N 110.320 110.320 106.505 3.815 RESID 208 (G): C 174.622 174.622 173.513 1.109 RESID 208 (G): CA 44.911 44.911 44.415 0.496 RESID 208 (G): H 8.686 8.686 8.289 0.397 RESID 209 (A): N 123.707 123.707 125.379 -1.672 RESID 209 (A): C 177.737 177.737 177.359 0.378 RESID 209 (A): CA 52.003 52.003 52.025 -0.022 RESID 209 (A): CB 18.744 18.744 19.473 -0.729 RESID 209 (A): H 7.150 7.150 7.852 -0.702 RESID 210 (T): N 113.619 113.619 115.148 -1.529 RESID 210 (T): C 175.876 175.876 176.179 -0.303 RESID 210 (T): CA 60.024 60.024 61.093 -1.069 RESID 210 (T): CB 70.901 70.901 70.317 0.584 RESID 210 (T): H 8.527 8.527 8.111 0.416 RESID 211 (L): N 122.955 122.955 123.984 -1.029 RESID 211 (L): C 179.156 179.156 179.090 0.066 RESID 211 (L): CA 57.708 57.708 58.794 -1.086 RESID 211 (L): CB 40.105 40.105 41.611 -1.506 RESID 211 (L): H 8.744 8.744 8.610 0.134 RESID 212 (E): N 117.895 117.895 119.264 -1.369 RESID 212 (E): C 179.562 179.562 178.809 0.753 RESID 212 (E): CA 59.890 59.890 59.739 0.151 RESID 212 (E): CB 28.175 28.175 29.261 -1.086 RESID 212 (E): H 8.475 8.475 8.813 -0.338 RESID 213 (E): N 120.952 120.952 119.309 1.643 RESID 213 (E): C 180.145 180.145 179.132 1.013 RESID 213 (E): CA 58.972 58.972 59.282 -0.310 RESID 213 (E): CB 28.702 28.702 29.602 -0.900 RESID 213 (E): H 7.697 7.697 7.580 0.117 RESID 214 (M): N 120.336 120.336 119.075 1.261 RESID 214 (M): C 177.479 177.479 178.405 -0.926 RESID 214 (M): CA 59.799 59.799 59.767 0.032 RESID 214 (M): CB 32.189 32.189 32.678 -0.489 RESID 214 (M): H 8.425 8.425 8.422 0.003 RESID 215 (M): N 117.288 117.288 119.345 -2.057 RESID 215 (M): C 179.727 179.727 178.106 1.621 RESID 215 (M): CA 58.940 58.940 58.731 0.209 RESID 215 (M): CB 31.779 31.779 32.025 -0.246 RESID 215 (M): H 8.724 8.724 8.415 0.309 RESID 216 (T): N 117.071 117.071 115.998 1.073 RESID 216 (T): C 176.723 176.723 177.168 -0.445 RESID 216 (T): CA 66.075 66.075 66.510 -0.435 RESID 216 (T): CB 68.086 68.086 68.526 -0.440 RESID 216 (T): H 8.249 8.249 7.983 0.266 RESID 217 (A): N 123.326 123.326 124.417 -1.091 RESID 217 (A): C 179.598 179.598 178.627 0.971 RESID 217 (A): CA 54.428 54.428 54.550 -0.122 RESID 217 (A): CB 18.026 18.026 18.423 -0.397 RESID 217 (A): H 7.888 7.888 8.155 -0.267 RESID 218 (C): N 111.345 111.345 116.316 -4.971 RESID 218 (C): C 175.569 175.569 174.215 1.354 RESID 218 (C): CA 59.945 59.945 58.046 1.899 RESID 218 (C): CB 27.627 27.627 27.287 0.340 RESID 218 (C): H 7.323 7.323 7.680 -0.357 RESID 219 (Q): N 122.489 122.489 121.638 0.851 RESID 219 (Q): C 176.515 176.515 176.486 0.029 RESID 219 (Q): CA 57.867 57.867 57.059 0.808 RESID 219 (Q): CB 27.685 27.685 28.151 -0.466 RESID 219 (Q): H 7.449 7.449 7.405 0.044 RESID 220 (G): N 109.961 109.961 113.547 -3.586 RESID 220 (G): C 174.537 174.537 174.000 0.537 RESID 220 (G): CA 44.908 44.908 45.327 -0.419 RESID 220 (G): H 8.537 8.537 8.721 -0.184 N HA C CA CB H RESID 3 (V): -0.294 ----- -0.331 -1.525 -2.108 -0.172 RESID 4 (Q): 1.293 ----- 1.294 0.419 -0.126 -0.165 RESID 5 (N): 3.476 ----- 0.302 -2.169 -0.979 -0.118 RESID 6 (L): -3.531 ----- 0.511 -0.197 -0.258 -0.578 RESID 7 (Q): -0.406 ----- -0.201 0.242 -0.761 -0.557 RESID 8 (G): 2.154 ----- 0.149 -0.117 ----- 0.432 RESID 9 (Q): 1.248 ----- -0.403 -1.212 -0.522 -0.155 RESID 10 (M): -1.415 ----- -0.260 -0.912 -1.040 -0.228 RESID 11 (V): -0.916 ----- -0.067 -0.467 -0.776 0.175 RESID 12 (H): -1.005 ----- ----- 0.707 1.191 -0.030 RESID 13 (Q): -0.430 ----- -0.591 -0.389 0.628 0.108 RESID 14 (A): -1.404 ----- 0.356 -0.667 -1.682 -0.206 RESID 15 (I): -0.908 ----- -1.311 0.049 -1.567 0.012 RESID 16 (S): -0.251 ----- 0.187 -0.721 0.132 -0.029 RESID 17 (P): ----- ----- 0.522 -0.251 -0.681 ----- RESID 18 (R): -0.283 ----- 0.566 -0.108 -0.674 -0.705 RESID 19 (T): 1.379 ----- -0.874 -0.893 -0.847 -0.142 RESID 20 (L): -1.142 ----- -0.743 -0.487 -1.287 -0.668 RESID 21 (N): -1.301 ----- 0.014 -0.458 -0.648 0.230 RESID 22 (A): -0.984 ----- ----- -0.717 -0.720 -0.269 RESID 23 (W): ----- ----- -2.233 -2.031 ----- ----- RESID 24 (V): -1.126 ----- 0.758 0.359 -0.874 -0.004 RESID 25 (K): -2.635 ----- 0.130 -1.076 -1.518 0.086 RESID 26 (V): ----- ----- -0.558 -1.302 ----- ----- RESID 27 (V): 1.522 ----- 1.577 -1.063 ----- -0.056 RESID 28 (E): 1.138 ----- -0.477 -0.577 -0.464 0.619 RESID 29 (E): -2.199 ----- -0.252 0.055 -0.490 -0.028 RESID 30 (K): -3.537 ----- 1.045 0.991 1.579 0.043 RESID 31 (A): 0.167 ----- -2.688 -1.758 -1.896 0.508 RESID 32 (F): -3.534 ----- 0.204 1.686 -1.311 -0.918 RESID 33 (S): -3.455 ----- -1.224 -0.978 -0.752 -0.442 RESID 34 (P): ----- ----- 0.102 0.424 -0.969 ----- RESID 35 (E): -0.944 ----- -1.184 -0.642 -0.085 -0.194 RESID 36 (V): -2.573 ----- -0.281 -1.183 -1.076 0.270 RESID 37 (I): -1.053 ----- 0.462 0.114 -1.472 -0.143 RESID 38 (P): ----- ----- 1.347 -1.081 -1.758 ----- RESID 39 (M): -0.827 ----- -1.101 0.118 -0.698 -0.594 RESID 40 (F): -0.111 ----- 1.287 -0.001 -1.293 -0.208 RESID 41 (S): -0.061 ----- -0.975 0.746 ----- 0.286 RESID 42 (A): -2.324 ----- 0.150 -0.534 -1.138 0.113 RESID 43 (L): ----- ----- -1.719 -1.351 ----- ----- RESID 44 (S): -2.855 ----- 1.353 -1.045 -0.033 -0.422 RESID 45 (E): 3.356 ----- 1.234 -0.026 -1.345 0.053 RESID 46 (G): 4.347 ----- 0.309 0.392 ----- 0.849 RESID 47 (A): -4.445 ----- 1.266 0.524 -0.094 -0.077 RESID 48 (T): -6.915 ----- 0.043 -0.922 0.554 0.488 RESID 49 (P): ----- ----- -1.506 0.408 -1.933 ----- RESID 50 (Q): -1.006 ----- 1.134 0.711 0.142 -0.015 RESID 51 (D): 0.223 ----- -0.831 -0.327 0.009 0.189 RESID 52 (L): 0.379 ----- 0.181 -0.495 -2.531 -0.311 RESID 53 (N): 0.910 ----- 0.740 -0.562 -2.162 0.206 RESID 54 (T): 2.214 ----- 0.205 -0.008 -1.004 0.299 RESID 55 (M): 0.493 ----- 0.577 2.127 0.281 -0.055 RESID 56 (L): 1.353 ----- -0.552 0.407 -1.186 0.485 RESID 57 (N): -1.885 ----- -0.866 -1.439 -0.981 -0.244 RESID 58 (T): -4.367 ----- -0.605 -2.319 -0.267 -0.282 RESID 59 (V): 5.097 ----- -0.337 2.279 -1.147 -0.226 RESID 60 (G): 2.616 ----- -0.812 -2.345 ----- 0.659 RESID 61 (G): 1.060 ----- -1.388 -0.956 ----- -0.054 RESID 62 (H): -2.884 ----- ----- -0.426 0.463 0.617 RESID 63 (Q): -4.133 ----- 1.079 0.433 -1.376 0.381 RESID 64 (A): 0.206 ----- 1.846 -0.049 -1.101 0.145 RESID 65 (A): 1.764 ----- 0.263 -0.491 -0.943 -0.028 RESID 66 (M): -2.863 ----- 1.143 -1.835 -2.250 -0.176 RESID 67 (Q): 1.035 ----- -0.055 -0.292 -1.279 0.005 RESID 68 (M): 0.853 ----- 0.981 0.369 -0.279 -0.101 RESID 69 (L): 2.160 ----- 0.169 -0.106 -0.864 -0.140 RESID 70 (K): -0.605 ----- 0.373 -0.985 -1.387 0.003 RESID 71 (E): 0.730 ----- 0.422 -0.411 -0.985 0.302 RESID 72 (T): 0.424 ----- -0.713 -0.092 -0.520 0.069 RESID 73 (I): 0.447 ----- -0.690 0.001 -0.912 -0.239 RESID 74 (N): -0.692 ----- 1.332 -0.887 -1.360 -0.337 RESID 75 (E): 2.000 ----- 0.787 -0.720 -1.180 0.036 RESID 76 (E): 1.788 ----- 0.919 -0.781 -2.296 0.029 RESID 77 (A): 3.059 ----- -0.691 -0.466 -1.344 0.347 RESID 78 (A): -0.808 ----- 2.122 -0.832 -1.417 -0.236 RESID 79 (E): 1.730 ----- 0.037 -0.754 -1.681 0.112 RESID 80 (W): -0.610 ----- 1.322 0.303 -1.004 -0.399 RESID 81 (D): 1.358 ----- 0.317 0.244 -1.559 -0.046 RESID 82 (R): 1.743 ----- -0.183 0.888 -0.274 0.386 RESID 83 (L): -0.906 ----- -1.118 -1.305 -0.904 -0.285 RESID 84 (H): 1.707 ----- ----- -0.083 -2.867 -0.253 RESID 85 (P): ----- ----- 0.251 -0.029 -1.412 ----- RESID 86 (V): -1.953 ----- 0.681 -1.028 -0.477 -0.263 RESID 87 (H): -2.415 ----- ----- 0.145 -1.973 -0.013 RESID 88 (A): -1.609 ----- -0.561 -0.535 -1.036 -0.374 RESID 89 (G): 0.550 ----- -1.512 -0.274 ----- -0.248 RESID 90 (P): ----- ----- 0.895 -0.219 -1.175 ----- RESID 91 (I): 5.748 ----- 0.038 -0.168 -1.313 0.269 RESID 92 (A): 1.225 ----- -2.323 -0.509 -1.265 -0.039 RESID 93 (P): ----- ----- 0.957 -1.005 -1.228 ----- RESID 94 (G): 7.891 ----- 0.601 0.075 ----- 0.408 RESID 95 (Q): 1.308 ----- 0.301 -0.551 -2.235 -0.069 RESID 96 (M): 0.750 ----- 0.768 0.864 -1.425 0.095 RESID 97 (R): -2.467 ----- -0.826 -1.712 -2.484 0.117 RESID 98 (E): -1.593 ----- -0.164 -0.022 -0.585 -0.128 RESID 99 (P): ----- ----- 0.801 0.102 ----- ----- RESID 100 (R): 1.952 ----- 0.051 -1.090 -1.633 1.074 RESID 101 (G): 8.169 ----- 0.050 0.582 ----- 2.468 RESID 102 (S): -0.409 ----- 1.123 -0.490 -1.042 0.782 RESID 103 (D): -0.481 ----- 1.722 -0.587 0.254 -0.057 RESID 104 (I): 7.013 ----- -3.849 1.215 -1.763 -0.130 RESID 105 (A): -5.807 ----- 0.162 -1.497 -1.678 -0.712 RESID 106 (G): -3.179 ----- -1.674 -1.177 ----- -0.513 RESID 107 (T): -1.880 ----- 1.160 -1.711 -0.726 0.317 RESID 108 (T): -5.604 ----- -0.891 -0.905 -1.067 -0.578 RESID 109 (S): -4.473 ----- 0.432 -3.255 0.316 -0.688 RESID 110 (T): -2.120 ----- 0.334 -1.193 0.725 0.464 RESID 111 (L): -0.565 ----- -0.203 -1.187 -1.346 0.191 RESID 112 (Q): -1.127 ----- 1.175 -0.474 -1.008 -0.730 RESID 113 (E): 1.199 ----- -1.322 -0.743 -0.883 -0.100 RESID 114 (Q): -1.202 ----- -0.434 0.109 -2.039 -0.247 RESID 115 (I): -1.611 ----- 1.399 0.145 -0.371 -0.098 RESID 116 (G): 3.113 ----- 0.480 -0.065 ----- -0.022 RESID 117 (W): 0.834 ----- 0.720 2.860 -2.631 0.384 RESID 118 (M): -1.496 ----- 0.074 1.381 1.417 0.077 RESID 119 (T): -3.556 ----- -0.862 -0.796 0.369 0.033 RESID 120 (H): 0.957 ----- ----- 0.287 -3.136 -0.655 RESID 121 (N): -0.107 ----- -0.822 -1.513 0.261 -0.078 RESID 123 (P): ----- ----- 1.483 0.443 -0.508 ----- RESID 124 (I): 0.788 ----- 1.493 1.507 -0.816 -0.458 RESID 125 (P): ----- ----- -1.173 0.174 -1.750 ----- RESID 126 (V): -0.629 ----- -0.444 -0.350 -1.075 0.906 RESID 127 (G): -1.972 ----- -0.866 -0.489 ----- -0.990 RESID 128 (E): -0.508 ----- 0.626 -1.325 -1.017 -0.033 RESID 129 (I): 1.217 ----- -1.085 -0.155 -0.405 -0.016 RESID 130 (Y): -2.247 ----- 1.165 -4.142 -2.006 -0.470 RESID 131 (K): -2.442 ----- -1.155 0.235 -1.093 0.098 RESID 132 (R): -0.457 ----- 0.199 0.316 -1.192 -0.410 RESID 133 (W): 2.412 ----- -0.332 -0.877 0.073 0.221 RESID 134 (I): -0.249 ----- -0.209 1.400 0.298 0.402 RESID 135 (I): 1.523 ----- 0.272 0.028 -1.040 0.578 RESID 136 (L): 3.054 ----- 1.376 0.329 -1.003 -0.068 RESID 137 (G): 1.187 ----- -0.507 0.009 ----- 0.142 RESID 138 (L): 0.503 ----- 0.167 -0.207 -0.569 0.992 RESID 139 (N): 0.276 ----- 0.191 0.254 0.407 0.257 RESID 140 (K): -0.347 ----- -0.259 0.038 -0.831 -0.089 RESID 141 (I): 0.624 ----- 0.629 -0.806 -0.528 -0.037 RESID 142 (V): 0.964 ----- 1.721 -0.168 -0.740 0.274 RESID 143 (R): -0.035 ----- -0.134 -0.411 -1.116 -0.396 RESID 144 (M): 2.585 ----- ----- 1.404 -1.234 0.066 RESID 150 (I): ----- ----- -0.134 -9.082 ----- ----- RESID 151 (L): -0.070 ----- 1.895 0.412 -1.604 -0.263 RESID 152 (D): -0.246 ----- ----- 1.010 -4.106 0.285 RESID 154 (R): ----- ----- 0.469 -0.376 -0.420 ----- RESID 155 (Q): 3.420 ----- 1.519 -0.418 -3.034 -0.088 RESID 156 (G): 4.288 ----- -1.537 1.583 ----- 1.265 RESID 157 (P): ----- ----- 0.280 0.558 ----- ----- RESID 158 (K): 1.196 ----- -0.150 -0.981 -1.348 0.382 RESID 159 (E): 3.880 ----- -0.084 -0.246 1.662 -0.594 RESID 160 (P): ----- ----- 0.275 -0.219 -0.629 ----- RESID 161 (F): 2.666 ----- -0.343 0.189 -1.355 0.218 RESID 162 (R): -2.827 ----- -0.051 -0.106 -0.631 0.553 RESID 163 (D): 0.411 ----- 0.372 -0.050 -1.405 -0.826 RESID 164 (Y): 3.019 ----- -1.112 -2.114 -0.801 -0.136 RESID 165 (V): 1.297 ----- -0.061 -0.679 -0.536 0.226 RESID 166 (D): -1.010 ----- -0.059 -0.083 0.265 -0.321 RESID 167 (R): -0.542 ----- 0.426 0.319 -0.959 -0.145 RESID 168 (F): 2.829 ----- ----- 0.311 ----- 0.349 RESID 193 (N): ----- ----- 1.133 -0.381 -2.620 ----- RESID 194 (A): 2.142 ----- -1.205 -0.790 -1.677 -0.293 RESID 195 (N): -0.067 ----- -2.317 -0.962 -2.434 0.604 RESID 196 (P): ----- ----- 0.815 0.074 -0.585 ----- RESID 197 (D): -1.458 ----- 0.568 0.303 -0.074 -0.998 RESID 198 (C): -2.879 ----- 0.349 1.585 -0.996 -0.729 RESID 199 (K): 1.263 ----- -0.399 0.938 -0.886 0.923 RESID 200 (T): -1.702 ----- -0.165 -0.132 -0.258 -0.077 RESID 201 (I): 1.941 ----- 0.162 -0.191 -0.599 -0.367 RESID 202 (L): -1.141 ----- 1.710 -0.640 -0.440 -0.081 RESID 203 (K): 0.685 ----- 1.251 0.353 -1.841 -0.067 RESID 204 (A): -0.488 ----- 1.220 1.166 -1.853 -0.306 RESID 205 (L): -1.587 ----- 0.990 1.776 -1.400 0.165 RESID 206 (G): -2.570 ----- -2.898 -0.469 ----- -0.989 RESID 207 (P): ----- ----- 0.574 -0.789 -1.088 ----- RESID 208 (G): 3.815 ----- 1.109 0.496 ----- 0.397 RESID 209 (A): -1.672 ----- 0.378 -0.022 -0.729 -0.702 RESID 210 (T): -1.529 ----- -0.303 -1.069 0.584 0.416 RESID 211 (L): -1.029 ----- 0.066 -1.086 -1.506 0.134 RESID 212 (E): -1.369 ----- 0.753 0.151 -1.086 -0.338 RESID 213 (E): 1.643 ----- 1.013 -0.310 -0.900 0.117 RESID 214 (M): 1.261 ----- -0.926 0.032 -0.489 0.003 RESID 215 (M): -2.057 ----- 1.621 0.209 -0.246 0.309 RESID 216 (T): 1.073 ----- -0.445 -0.435 -0.440 0.266 RESID 217 (A): -1.091 ----- 0.971 -0.122 -0.397 -0.267 RESID 218 (C): -4.971 ----- 1.354 1.899 0.340 -0.357 RESID 219 (Q): 0.851 ----- 0.029 0.808 -0.466 0.044 RESID 220 (G): -3.586 ----- 0.537 -0.419 ----- -0.184 DATA CS_STAT_INFO N RMS: 2.432 ppm Count: 168 Average Difference: 0.037 +/- 2.439 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.992 ppm Count: 179 Average Difference: -0.085 +/- 0.991 ppm DATA CS_STAT_INFO CA RMS: 1.174 ppm Count: 188 Average Difference: 0.299 +/- 1.138 ppm DATA CS_STAT_INFO CB RMS: 1.319 ppm Count: 164 Average Difference: 0.951 +/- 0.917 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 168 Average Difference: 0.004 +/- 0.451 ppm ############################################################################ For conformer 76: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 117.034 4.763 RESID 2 (I): C 175.076 175.076 174.556 0.520 RESID 2 (I): CA 60.065 60.065 59.977 0.088 RESID 2 (I): CB 36.922 36.922 41.145 -4.223 RESID 2 (I): H 8.833 8.833 8.090 0.743 RESID 3 (V): N 123.386 123.386 124.154 -0.768 RESID 3 (V): C 173.600 173.600 173.803 -0.203 RESID 3 (V): CA 58.889 58.889 59.656 -0.767 RESID 3 (V): CB 34.329 34.329 36.214 -1.885 RESID 3 (V): H 8.866 8.866 9.007 -0.141 RESID 4 (Q): N 122.509 122.509 123.784 -1.275 RESID 4 (Q): C 176.878 176.878 175.757 1.121 RESID 4 (Q): CA 54.598 54.598 54.693 -0.095 RESID 4 (Q): CB 29.830 29.830 30.865 -1.035 RESID 4 (Q): H 8.295 8.295 8.611 -0.316 RESID 5 (N): N 124.919 124.919 123.338 1.581 RESID 5 (N): C 177.265 177.265 177.151 0.114 RESID 5 (N): CA 50.735 50.735 53.625 -2.890 RESID 5 (N): CB 38.044 38.044 39.074 -1.030 RESID 5 (N): H 8.826 8.826 8.949 -0.123 RESID 6 (L): N 119.054 119.054 122.363 -3.309 RESID 6 (L): C 178.117 178.117 177.005 1.112 RESID 6 (L): CA 57.091 57.091 57.499 -0.408 RESID 6 (L): CB 40.486 40.486 41.930 -1.444 RESID 6 (L): H 8.122 8.122 8.677 -0.555 RESID 7 (Q): N 116.418 116.418 117.285 -0.867 RESID 7 (Q): C 176.219 176.219 176.386 -0.167 RESID 7 (Q): CA 55.744 55.744 55.397 0.347 RESID 7 (Q): CB 27.704 27.704 27.813 -0.109 RESID 7 (Q): H 7.508 7.508 7.920 -0.412 RESID 8 (G): N 108.195 108.195 105.860 2.335 RESID 8 (G): C 174.173 174.173 174.082 0.091 RESID 8 (G): CA 44.989 44.989 45.092 -0.103 RESID 8 (G): H 8.030 8.030 7.554 0.476 RESID 9 (Q): N 120.479 120.479 119.079 1.400 RESID 9 (Q): C 175.131 175.131 175.339 -0.208 RESID 9 (Q): CA 53.889 53.889 55.378 -1.489 RESID 9 (Q): CB 28.735 28.735 29.341 -0.606 RESID 9 (Q): H 7.856 7.856 7.998 -0.142 RESID 10 (M): N 121.290 121.290 122.582 -1.292 RESID 10 (M): C 175.928 175.928 176.399 -0.471 RESID 10 (M): CA 53.759 53.759 54.606 -0.847 RESID 10 (M): CB 30.347 30.347 31.695 -1.347 RESID 10 (M): H 8.403 8.403 8.640 -0.237 RESID 11 (V): N 120.364 120.364 119.393 0.971 RESID 11 (V): C 174.208 174.208 174.323 -0.115 RESID 11 (V): CA 59.235 59.235 58.958 0.277 RESID 11 (V): CB 34.606 34.606 35.383 -0.777 RESID 11 (V): H 9.036 9.036 8.889 0.147 RESID 12 (H): N 121.877 121.877 117.883 3.994 RESID 12 (H): CA 56.827 56.827 53.944 2.883 RESID 12 (H): CB 31.713 31.713 30.354 1.359 RESID 12 (H): H 8.642 8.642 8.117 0.525 RESID 13 (Q): N 126.102 126.102 124.582 1.520 RESID 13 (Q): C 173.703 173.703 174.506 -0.803 RESID 13 (Q): CA 53.626 53.626 54.212 -0.586 RESID 13 (Q): CB 31.524 31.524 30.341 1.183 RESID 13 (Q): H 7.905 7.905 8.163 -0.258 RESID 14 (A): N 125.798 125.798 128.482 -2.684 RESID 14 (A): C 178.115 178.115 178.073 0.042 RESID 14 (A): CA 51.739 51.739 52.037 -0.298 RESID 14 (A): CB 18.009 18.009 19.614 -1.605 RESID 14 (A): H 8.248 8.248 8.376 -0.128 RESID 15 (I): N 121.853 121.853 118.971 2.882 RESID 15 (I): C 174.670 174.670 176.239 -1.569 RESID 15 (I): CA 61.604 61.604 61.126 0.478 RESID 15 (I): CB 37.613 37.613 37.584 0.029 RESID 15 (I): H 8.207 8.207 8.408 -0.201 RESID 16 (S): N 123.681 123.681 120.912 2.769 RESID 16 (S): C 174.298 174.298 174.456 -0.158 RESID 16 (S): CA 55.823 55.823 56.881 -1.058 RESID 16 (S): CB 63.057 63.057 64.323 -1.266 RESID 16 (S): H 8.391 8.391 8.260 0.131 RESID 17 (P): C 178.827 178.827 178.015 0.812 RESID 17 (P): CA 65.038 65.038 65.117 -0.079 RESID 17 (P): CB 31.142 31.142 31.848 -0.706 RESID 18 (R): N 116.467 116.467 116.298 0.169 RESID 18 (R): C 179.351 179.351 178.361 0.990 RESID 18 (R): CA 58.853 58.853 60.260 -1.407 RESID 18 (R): CB 28.926 28.926 29.868 -0.942 RESID 18 (R): H 7.914 7.914 7.737 0.177 RESID 19 (T): N 119.838 119.838 115.574 4.264 RESID 19 (T): C 175.796 175.796 176.366 -0.570 RESID 19 (T): CA 65.919 65.919 65.760 0.159 RESID 19 (T): CB 67.762 67.762 68.346 -0.584 RESID 19 (T): H 7.620 7.620 7.343 0.277 RESID 20 (L): N 121.383 121.383 123.038 -1.655 RESID 20 (L): C 178.591 178.591 179.616 -1.025 RESID 20 (L): CA 57.802 57.802 58.096 -0.294 RESID 20 (L): CB 40.426 40.426 41.698 -1.272 RESID 20 (L): H 7.963 7.963 8.557 -0.594 RESID 21 (N): N 116.284 116.284 117.512 -1.228 RESID 21 (N): C 177.526 177.526 177.689 -0.163 RESID 21 (N): CA 55.679 55.679 56.224 -0.545 RESID 21 (N): CB 37.657 37.657 38.038 -0.381 RESID 21 (N): H 8.518 8.518 8.330 0.188 RESID 22 (A): N 122.464 122.464 123.704 -1.240 RESID 22 (A): CA 54.486 54.486 55.206 -0.720 RESID 22 (A): CB 17.409 17.409 18.159 -0.750 RESID 22 (A): H 7.686 7.686 8.029 -0.343 RESID 23 (W): C 175.906 175.906 178.202 -2.296 RESID 23 (W): CA 58.118 58.118 60.335 -2.217 RESID 24 (V): N 118.364 118.364 118.239 0.125 RESID 24 (V): C 178.306 178.306 178.095 0.211 RESID 24 (V): CA 66.121 66.121 65.962 0.159 RESID 24 (V): CB 30.675 30.675 31.422 -0.747 RESID 24 (V): H 8.211 8.211 8.146 0.065 RESID 25 (K): N 118.058 118.058 121.077 -3.019 RESID 25 (K): C 178.704 178.704 179.010 -0.306 RESID 25 (K): CA 58.386 58.386 59.367 -0.981 RESID 25 (K): CB 30.792 30.792 32.362 -1.571 RESID 25 (K): H 7.664 7.664 7.567 0.097 RESID 26 (V): C 177.469 177.469 177.920 -0.451 RESID 26 (V): CA 65.601 65.601 66.733 -1.132 RESID 27 (V): N 120.450 120.450 119.226 1.224 RESID 27 (V): C 179.017 179.017 177.683 1.334 RESID 27 (V): CA 65.332 65.332 66.098 -0.766 RESID 27 (V): H 7.267 7.267 7.378 -0.111 RESID 28 (E): N 120.013 120.013 118.401 1.612 RESID 28 (E): C 178.548 178.548 179.186 -0.638 RESID 28 (E): CA 58.829 58.829 59.289 -0.460 RESID 28 (E): CB 28.996 28.996 29.484 -0.488 RESID 28 (E): H 8.152 8.152 7.508 0.644 RESID 29 (E): N 116.341 116.341 118.714 -2.373 RESID 29 (E): C 178.425 178.425 178.544 -0.119 RESID 29 (E): CA 58.074 58.074 58.007 0.068 RESID 29 (E): CB 29.963 29.963 30.157 -0.194 RESID 29 (E): H 8.016 8.016 8.036 -0.020 RESID 30 (K): N 115.917 115.917 120.235 -4.318 RESID 30 (K): C 176.723 176.723 175.640 1.083 RESID 30 (K): CA 54.979 54.979 53.891 1.088 RESID 30 (K): CB 31.428 31.428 29.913 1.515 RESID 30 (K): H 8.305 8.305 8.311 -0.006 RESID 31 (A): N 123.568 123.568 123.346 0.222 RESID 31 (A): C 174.002 174.002 176.658 -2.656 RESID 31 (A): CA 52.659 52.659 54.415 -1.756 RESID 31 (A): CB 16.561 16.561 18.456 -1.895 RESID 31 (A): H 7.776 7.776 7.264 0.512 RESID 32 (F): N 113.734 113.734 116.648 -2.914 RESID 32 (F): C 174.655 174.655 174.607 0.048 RESID 32 (F): CA 57.609 57.609 55.778 1.831 RESID 32 (F): CB 36.684 36.684 38.080 -1.396 RESID 32 (F): H 7.165 7.165 8.080 -0.915 RESID 33 (S): N 114.771 114.771 118.704 -3.933 RESID 33 (S): C 173.330 173.330 174.426 -1.096 RESID 33 (S): CA 56.575 56.575 57.620 -1.045 RESID 33 (S): CB 62.710 62.710 62.818 -0.108 RESID 33 (S): H 7.103 7.103 7.460 -0.357 RESID 34 (P): C 178.587 178.587 178.363 0.224 RESID 34 (P): CA 65.758 65.758 65.512 0.246 RESID 34 (P): CB 30.853 30.853 31.843 -0.990 RESID 35 (E): N 116.146 116.146 115.928 0.218 RESID 35 (E): C 177.344 177.344 178.715 -1.371 RESID 35 (E): CA 58.325 58.325 59.009 -0.684 RESID 35 (E): CB 28.896 28.896 28.662 0.234 RESID 35 (E): H 8.524 8.524 8.838 -0.314 RESID 36 (V): N 117.234 117.234 119.881 -2.647 RESID 36 (V): C 176.812 176.812 177.733 -0.921 RESID 36 (V): CA 64.662 64.662 66.090 -1.428 RESID 36 (V): CB 30.815 30.815 31.678 -0.863 RESID 36 (V): H 8.182 8.182 7.945 0.237 RESID 37 (I): N 119.576 119.576 120.429 -0.853 RESID 37 (I): C 175.364 175.364 174.956 0.408 RESID 37 (I): CA 67.294 67.294 67.115 0.179 RESID 37 (I): CB 34.073 34.073 35.539 -1.466 RESID 37 (I): H 7.438 7.438 7.516 -0.078 RESID 38 (P): C 180.208 180.208 178.862 1.346 RESID 38 (P): CA 64.949 64.949 66.037 -1.088 RESID 38 (P): CB 29.647 29.647 31.407 -1.760 RESID 39 (M): N 116.366 116.366 117.193 -0.827 RESID 39 (M): C 177.328 177.328 178.434 -1.106 RESID 39 (M): CA 57.774 57.774 57.741 0.033 RESID 39 (M): CB 31.107 31.107 31.830 -0.723 RESID 39 (M): H 7.018 7.018 7.612 -0.594 RESID 40 (F): N 120.980 120.980 120.489 0.491 RESID 40 (F): C 178.739 178.739 177.743 0.996 RESID 40 (F): CA 61.458 61.458 61.330 0.128 RESID 40 (F): CB 37.615 37.615 38.809 -1.194 RESID 40 (F): H 8.748 8.748 8.859 -0.111 RESID 41 (S): N 114.837 114.837 115.447 -0.610 RESID 41 (S): C 175.784 175.784 176.433 -0.649 RESID 41 (S): CA 61.979 61.979 60.925 1.054 RESID 41 (S): H 8.327 8.327 8.066 0.261 RESID 42 (A): N 122.409 122.409 124.549 -2.140 RESID 42 (A): C 180.423 180.423 180.060 0.363 RESID 42 (A): CA 54.191 54.191 54.711 -0.520 RESID 42 (A): CB 17.418 17.418 18.610 -1.192 RESID 42 (A): H 7.703 7.703 7.534 0.169 RESID 43 (L): C 176.663 176.663 177.625 -0.962 RESID 43 (L): CA 55.701 55.701 56.997 -1.296 RESID 44 (S): N 109.630 109.630 110.124 -0.494 RESID 44 (S): C 174.789 174.789 174.130 0.659 RESID 44 (S): CA 57.060 57.060 57.351 -0.291 RESID 44 (S): CB 62.801 62.801 63.250 -0.449 RESID 44 (S): H 7.083 7.083 7.378 -0.295 RESID 45 (E): N 125.573 125.573 123.090 2.483 RESID 45 (E): C 178.209 178.209 176.981 1.228 RESID 45 (E): CA 57.828 57.828 57.894 -0.066 RESID 45 (E): CB 28.286 28.286 29.762 -1.476 RESID 45 (E): H 7.005 7.005 7.027 -0.022 RESID 46 (G): N 115.883 115.883 111.765 4.118 RESID 46 (G): C 174.335 174.335 174.041 0.294 RESID 46 (G): CA 45.438 45.438 44.994 0.444 RESID 46 (G): H 9.218 9.218 8.455 0.763 RESID 47 (A): N 120.289 120.289 124.902 -4.613 RESID 47 (A): C 178.457 178.457 177.267 1.190 RESID 47 (A): CA 52.699 52.699 52.026 0.673 RESID 47 (A): CB 19.300 19.300 19.418 -0.118 RESID 47 (A): H 7.425 7.425 7.501 -0.076 RESID 48 (T): N 109.456 109.456 116.193 -6.737 RESID 48 (T): C 174.625 174.625 174.550 0.075 RESID 48 (T): CA 59.497 59.497 60.410 -0.913 RESID 48 (T): CB 68.913 68.913 68.318 0.595 RESID 48 (T): H 8.714 8.714 8.086 0.628 RESID 49 (P): C 176.943 176.943 178.407 -1.464 RESID 49 (P): CA 66.751 66.751 66.391 0.360 RESID 49 (P): CB 29.736 29.736 31.605 -1.869 RESID 50 (Q): N 116.430 116.430 117.479 -1.049 RESID 50 (Q): C 178.919 178.919 177.877 1.042 RESID 50 (Q): CA 59.693 59.693 59.023 0.670 RESID 50 (Q): CB 28.084 28.084 27.951 0.133 RESID 50 (Q): H 8.343 8.343 7.917 0.426 RESID 51 (D): N 120.777 120.777 120.882 -0.105 RESID 51 (D): C 178.224 178.224 178.986 -0.762 RESID 51 (D): CA 57.243 57.243 57.316 -0.073 RESID 51 (D): CB 40.659 40.659 40.410 0.249 RESID 51 (D): H 7.911 7.911 7.664 0.247 RESID 52 (L): N 120.348 120.348 119.315 1.033 RESID 52 (L): C 178.982 178.982 178.898 0.084 RESID 52 (L): CA 57.719 57.719 57.973 -0.254 RESID 52 (L): CB 39.370 39.370 41.775 -2.405 RESID 52 (L): H 8.047 8.047 8.359 -0.312 RESID 53 (N): N 118.184 118.184 117.485 0.699 RESID 53 (N): C 178.149 178.149 177.470 0.679 RESID 53 (N): CA 56.040 56.040 55.924 0.116 RESID 53 (N): CB 36.716 36.716 37.364 -0.648 RESID 53 (N): H 8.598 8.598 8.423 0.175 RESID 54 (T): N 120.221 120.221 117.866 2.355 RESID 54 (T): C 177.093 177.093 176.715 0.378 RESID 54 (T): CA 66.747 66.747 66.382 0.365 RESID 54 (T): CB 67.605 67.605 68.876 -1.271 RESID 54 (T): H 8.376 8.376 7.934 0.442 RESID 55 (M): N 120.351 120.351 119.485 0.866 RESID 55 (M): C 179.471 179.471 178.875 0.596 RESID 55 (M): CA 59.922 59.922 57.996 1.926 RESID 55 (M): CB 32.091 32.091 31.728 0.363 RESID 55 (M): H 7.899 7.899 7.913 -0.014 RESID 56 (L): N 121.056 121.056 119.078 1.978 RESID 56 (L): C 178.977 178.977 179.735 -0.758 RESID 56 (L): CA 57.792 57.792 57.402 0.390 RESID 56 (L): CB 40.223 40.223 41.494 -1.271 RESID 56 (L): H 8.531 8.531 7.953 0.578 RESID 57 (N): N 116.462 116.462 118.534 -2.072 RESID 57 (N): C 177.102 177.102 177.893 -0.791 RESID 57 (N): CA 54.773 54.773 56.534 -1.761 RESID 57 (N): CB 37.592 37.592 38.737 -1.145 RESID 57 (N): H 8.376 8.376 8.623 -0.247 RESID 58 (T): N 111.759 111.759 115.608 -3.849 RESID 58 (T): C 174.958 174.958 175.762 -0.804 RESID 58 (T): CA 63.640 63.640 65.366 -1.726 RESID 58 (T): CB 69.069 69.069 69.157 -0.088 RESID 58 (T): H 7.485 7.485 7.873 -0.388 RESID 59 (V): N 120.111 120.111 116.356 3.755 RESID 59 (V): C 175.994 175.994 176.128 -0.134 RESID 59 (V): CA 62.564 62.564 59.822 2.742 RESID 59 (V): CB 30.523 30.523 30.827 -0.304 RESID 59 (V): H 7.304 7.304 7.551 -0.247 RESID 60 (G): N 113.268 113.268 111.090 2.178 RESID 60 (G): C 174.472 174.472 175.238 -0.766 RESID 60 (G): CA 44.892 44.892 47.157 -2.265 RESID 60 (G): H 8.192 8.192 7.464 0.728 RESID 61 (G): N 108.982 108.982 107.978 1.004 RESID 61 (G): C 173.931 173.931 175.347 -1.416 RESID 61 (G): CA 44.891 44.891 45.841 -0.950 RESID 61 (G): H 8.208 8.208 8.265 -0.057 RESID 62 (H): N 119.366 119.366 122.543 -3.177 RESID 62 (H): CA 55.375 55.375 55.610 -0.235 RESID 62 (H): CB 28.338 28.338 28.199 0.139 RESID 62 (H): H 8.250 8.250 7.561 0.689 RESID 63 (Q): N 120.109 120.109 125.740 -5.631 RESID 63 (Q): C 178.616 178.616 176.955 1.661 RESID 63 (Q): CA 60.120 60.120 59.745 0.375 RESID 63 (Q): CB 27.520 27.520 28.830 -1.310 RESID 63 (Q): H 8.314 8.314 7.896 0.418 RESID 64 (A): N 122.074 122.074 122.335 -0.261 RESID 64 (A): C 180.645 180.645 179.008 1.637 RESID 64 (A): CA 54.781 54.781 54.779 0.002 RESID 64 (A): CB 16.830 16.830 17.875 -1.046 RESID 64 (A): H 8.641 8.641 8.532 0.109 RESID 65 (A): N 122.037 122.037 120.660 1.377 RESID 65 (A): C 179.165 179.165 178.968 0.197 RESID 65 (A): CA 54.300 54.300 54.695 -0.395 RESID 65 (A): CB 17.403 17.403 18.313 -0.910 RESID 65 (A): H 7.947 7.947 7.895 0.052 RESID 66 (M): N 115.905 115.905 119.044 -3.139 RESID 66 (M): C 179.427 179.427 178.139 1.288 RESID 66 (M): CA 56.210 56.210 58.120 -1.910 RESID 66 (M): CB 29.680 29.680 31.906 -2.226 RESID 66 (M): H 8.328 8.328 8.486 -0.158 RESID 67 (Q): N 120.620 120.620 119.330 1.290 RESID 67 (Q): C 178.381 178.381 178.340 0.041 RESID 67 (Q): CA 58.494 58.494 59.204 -0.710 RESID 67 (Q): CB 26.902 26.902 28.617 -1.716 RESID 67 (Q): H 8.177 8.177 8.170 0.007 RESID 68 (M): N 119.708 119.708 119.152 0.556 RESID 68 (M): C 179.669 179.669 178.819 0.850 RESID 68 (M): CA 58.422 58.422 59.344 -0.922 RESID 68 (M): CB 31.717 31.717 32.581 -0.864 RESID 68 (M): H 7.565 7.565 7.705 -0.140 RESID 69 (L): N 123.233 123.233 119.852 3.381 RESID 69 (L): C 178.454 178.454 178.796 -0.342 RESID 69 (L): CA 58.509 58.509 57.966 0.543 RESID 69 (L): CB 40.712 40.712 41.245 -0.533 RESID 69 (L): H 8.292 8.292 8.394 -0.102 RESID 70 (K): N 119.545 119.545 120.216 -0.671 RESID 70 (K): C 178.891 178.891 178.751 0.140 RESID 70 (K): CA 59.369 59.369 60.236 -0.867 RESID 70 (K): CB 30.800 30.800 32.269 -1.469 RESID 70 (K): H 8.309 8.309 8.355 -0.046 RESID 71 (E): N 119.052 119.052 117.642 1.410 RESID 71 (E): C 179.463 179.463 179.387 0.076 RESID 71 (E): CA 59.085 59.085 59.304 -0.219 RESID 71 (E): CB 28.395 28.395 29.206 -0.811 RESID 71 (E): H 8.167 8.167 7.938 0.229 RESID 72 (T): N 117.959 117.959 117.879 0.080 RESID 72 (T): C 175.916 175.916 176.599 -0.683 RESID 72 (T): CA 66.929 66.929 67.029 -0.101 RESID 72 (T): CB 68.245 68.245 68.552 -0.307 RESID 72 (T): H 7.798 7.798 7.760 0.038 RESID 73 (I): N 122.304 122.304 121.794 0.510 RESID 73 (I): C 176.862 176.862 177.583 -0.721 RESID 73 (I): CA 65.578 65.578 65.705 -0.127 RESID 73 (I): CB 37.005 37.005 37.849 -0.844 RESID 73 (I): H 8.264 8.264 8.584 -0.320 RESID 74 (N): N 116.969 116.969 118.202 -1.233 RESID 74 (N): C 178.642 178.642 177.110 1.532 RESID 74 (N): CA 55.608 55.608 56.339 -0.731 RESID 74 (N): CB 36.993 36.993 38.193 -1.200 RESID 74 (N): H 8.168 8.168 8.530 -0.362 RESID 75 (E): N 122.119 122.119 120.166 1.953 RESID 75 (E): C 179.549 179.549 178.750 0.799 RESID 75 (E): CA 58.922 58.922 59.696 -0.774 RESID 75 (E): CB 28.408 28.408 29.613 -1.205 RESID 75 (E): H 7.917 7.917 7.897 0.020 RESID 76 (E): N 120.864 120.864 118.690 2.174 RESID 76 (E): C 179.419 179.419 178.470 0.949 RESID 76 (E): CA 57.666 57.666 58.457 -0.791 RESID 76 (E): CB 26.090 26.090 28.388 -2.298 RESID 76 (E): H 8.093 8.093 8.090 0.003 RESID 77 (A): N 124.313 124.313 121.478 2.835 RESID 77 (A): C 178.886 178.886 179.205 -0.319 RESID 77 (A): CA 54.409 54.409 54.968 -0.559 RESID 77 (A): CB 16.646 16.646 18.110 -1.464 RESID 77 (A): H 8.252 8.252 7.974 0.278 RESID 78 (A): N 119.677 119.677 120.597 -0.920 RESID 78 (A): C 181.363 181.363 179.435 1.928 RESID 78 (A): CA 54.216 54.216 54.718 -0.502 RESID 78 (A): CB 16.780 16.780 18.279 -1.500 RESID 78 (A): H 7.448 7.448 7.685 -0.237 RESID 79 (E): N 121.439 121.439 119.772 1.667 RESID 79 (E): C 178.435 178.435 178.126 0.309 RESID 79 (E): CA 58.108 58.108 58.691 -0.583 RESID 79 (E): CB 28.086 28.086 29.486 -1.400 RESID 79 (E): H 7.703 7.703 7.656 0.047 RESID 80 (W): N 121.542 121.542 121.240 0.302 RESID 80 (W): C 179.638 179.638 178.115 1.523 RESID 80 (W): CA 61.332 61.332 60.668 0.664 RESID 80 (W): CB 28.839 28.839 29.716 -0.877 RESID 80 (W): H 8.403 8.403 8.678 -0.275 RESID 81 (D): N 120.032 120.032 117.988 2.044 RESID 81 (D): C 178.560 178.560 178.599 -0.039 RESID 81 (D): CA 57.136 57.136 57.247 -0.111 RESID 81 (D): CB 38.998 38.998 39.877 -0.879 RESID 81 (D): H 8.160 8.160 8.172 -0.012 RESID 82 (R): N 121.010 121.010 119.385 1.625 RESID 82 (R): C 178.218 178.218 178.181 0.037 RESID 82 (R): CA 58.773 58.773 58.376 0.397 RESID 82 (R): CB 29.634 29.634 30.341 -0.707 RESID 82 (R): H 7.773 7.773 7.357 0.416 RESID 83 (L): N 117.073 117.073 118.790 -1.717 RESID 83 (L): C 176.303 176.303 176.662 -0.359 RESID 83 (L): CA 54.728 54.728 55.741 -1.013 RESID 83 (L): CB 41.595 41.595 42.526 -0.931 RESID 83 (L): H 7.524 7.524 7.900 -0.376 RESID 84 (H): N 117.332 117.332 115.924 1.408 RESID 84 (H): CA 52.667 52.667 52.716 -0.049 RESID 84 (H): CB 26.492 26.492 28.815 -2.323 RESID 84 (H): H 7.605 7.605 8.060 -0.455 RESID 85 (P): C 177.121 177.121 176.870 0.251 RESID 85 (P): CA 62.693 62.693 62.639 0.054 RESID 85 (P): CB 30.970 30.970 32.482 -1.512 RESID 86 (V): N 121.026 121.026 122.058 -1.032 RESID 86 (V): C 176.285 176.285 175.373 0.912 RESID 86 (V): CA 61.702 61.702 63.221 -1.519 RESID 86 (V): CB 31.980 31.980 32.600 -0.620 RESID 86 (V): H 8.128 8.128 8.332 -0.204 RESID 87 (H): N 125.331 125.331 127.919 -2.588 RESID 87 (H): CA 55.413 55.413 55.516 -0.103 RESID 87 (H): CB 29.192 29.192 31.497 -2.305 RESID 87 (H): H 8.764 8.764 8.677 0.087 RESID 88 (A): N 127.669 127.669 129.393 -1.724 RESID 88 (A): C 177.486 177.486 178.190 -0.704 RESID 88 (A): CA 51.838 51.838 52.373 -0.535 RESID 88 (A): CB 18.382 18.382 19.061 -0.679 RESID 88 (A): H 8.390 8.390 8.542 -0.152 RESID 89 (G): N 109.329 109.329 109.004 0.325 RESID 89 (G): C 171.236 171.236 172.595 -1.359 RESID 89 (G): CA 43.948 43.948 44.085 -0.137 RESID 89 (G): H 7.941 7.941 7.573 0.368 RESID 90 (P): C 176.958 176.958 176.106 0.852 RESID 90 (P): CA 62.511 62.511 62.741 -0.230 RESID 90 (P): CB 31.228 31.228 32.491 -1.263 RESID 91 (I): N 122.182 122.182 122.028 0.154 RESID 91 (I): C 175.783 175.783 176.124 -0.341 RESID 91 (I): CA 59.715 59.715 59.810 -0.095 RESID 91 (I): CB 37.690 37.690 37.996 -0.306 RESID 91 (I): H 8.241 8.241 8.210 0.031 RESID 92 (A): N 130.752 130.752 130.660 0.092 RESID 92 (A): C 175.049 175.049 176.935 -1.886 RESID 92 (A): CA 50.053 50.053 50.899 -0.846 RESID 92 (A): CB 17.025 17.025 18.487 -1.462 RESID 92 (A): H 8.263 8.263 8.368 -0.105 RESID 93 (P): C 178.175 178.175 177.177 0.998 RESID 93 (P): CA 63.531 63.531 64.471 -0.940 RESID 93 (P): CB 30.598 30.598 31.845 -1.247 RESID 94 (G): N 112.274 112.274 103.742 8.532 RESID 94 (G): C 174.269 174.269 173.849 0.420 RESID 94 (G): CA 44.950 44.950 44.932 0.018 RESID 94 (G): H 8.613 8.613 8.144 0.469 RESID 95 (Q): N 120.049 120.049 118.617 1.432 RESID 95 (Q): C 175.195 175.195 175.131 0.064 RESID 95 (Q): CA 54.181 54.181 54.168 0.013 RESID 95 (Q): CB 28.964 28.964 31.417 -2.453 RESID 95 (Q): H 7.788 7.788 7.867 -0.079 RESID 96 (M): N 121.542 121.542 120.387 1.155 RESID 96 (M): C 176.075 176.075 175.312 0.763 RESID 96 (M): CA 54.302 54.302 54.734 -0.432 RESID 96 (M): CB 33.487 33.487 34.792 -1.305 RESID 96 (M): H 8.414 8.414 8.358 0.056 RESID 97 (R): N 123.895 123.895 126.243 -2.348 RESID 97 (R): C 174.886 174.886 175.981 -1.095 RESID 97 (R): CA 54.851 54.851 56.442 -1.591 RESID 97 (R): CB 29.102 29.102 31.263 -2.161 RESID 97 (R): H 8.668 8.668 8.566 0.102 RESID 98 (E): N 123.454 123.454 125.106 -1.652 RESID 98 (E): C 174.698 174.698 175.290 -0.592 RESID 98 (E): CA 53.934 53.934 54.877 -0.943 RESID 98 (E): CB 28.870 28.870 29.739 -0.869 RESID 98 (E): H 8.640 8.640 8.691 -0.051 RESID 99 (P): C 177.310 177.310 176.199 1.111 RESID 99 (P): CA 62.255 62.255 62.017 0.238 RESID 100 (R): N 122.249 122.249 121.289 0.960 RESID 100 (R): C 178.541 178.541 178.332 0.209 RESID 100 (R): CA 52.791 52.791 54.958 -2.167 RESID 100 (R): CB 29.651 29.651 31.983 -2.332 RESID 100 (R): H 9.705 9.705 8.287 1.418 RESID 101 (G): N 117.171 117.171 108.085 9.086 RESID 101 (G): C 176.082 176.082 176.073 0.009 RESID 101 (G): CA 47.978 47.978 47.749 0.229 RESID 101 (G): H 11.576 11.576 9.182 2.394 RESID 102 (S): N 115.107 115.107 115.752 -0.645 RESID 102 (S): C 176.928 176.928 176.233 0.695 RESID 102 (S): CA 60.505 60.505 61.632 -1.127 RESID 102 (S): CB 61.273 61.273 62.536 -1.263 RESID 102 (S): H 9.200 9.200 8.604 0.596 RESID 103 (D): N 123.327 123.327 123.029 0.298 RESID 103 (D): C 179.792 179.792 177.946 1.846 RESID 103 (D): CA 56.436 56.436 57.119 -0.683 RESID 103 (D): CB 40.660 40.660 40.509 0.151 RESID 103 (D): H 7.313 7.313 7.407 -0.094 RESID 104 (I): N 126.089 126.089 118.991 7.098 RESID 104 (I): C 172.708 172.708 176.513 -3.805 RESID 104 (I): CA 65.268 65.268 64.012 1.256 RESID 104 (I): CB 35.733 35.733 37.439 -1.706 RESID 104 (I): H 7.376 7.376 7.452 -0.076 RESID 105 (A): N 112.574 112.574 118.252 -5.678 RESID 105 (A): C 177.245 177.245 177.566 -0.321 RESID 105 (A): CA 50.158 50.158 51.621 -1.463 RESID 105 (A): CB 17.583 17.583 19.127 -1.544 RESID 105 (A): H 6.905 6.905 7.547 -0.642 RESID 106 (G): N 102.545 102.545 106.739 -4.194 RESID 106 (G): C 173.806 173.806 175.457 -1.651 RESID 106 (G): CA 44.935 44.935 45.844 -0.909 RESID 106 (G): H 6.901 6.901 7.337 -0.436 RESID 107 (T): N 113.545 113.545 115.508 -1.963 RESID 107 (T): C 176.994 176.994 175.706 1.288 RESID 107 (T): CA 63.491 63.491 65.248 -1.757 RESID 107 (T): CB 68.163 68.163 68.905 -0.742 RESID 107 (T): H 8.167 8.167 7.887 0.280 RESID 108 (T): N 106.587 106.587 112.096 -5.509 RESID 108 (T): C 173.286 173.286 174.322 -1.036 RESID 108 (T): CA 60.644 60.644 61.360 -0.716 RESID 108 (T): CB 68.841 68.841 69.785 -0.944 RESID 108 (T): H 7.078 7.078 7.584 -0.506 RESID 109 (S): N 112.545 112.545 117.009 -4.464 RESID 109 (S): C 174.072 174.072 173.544 0.528 RESID 109 (S): CA 53.759 53.759 57.329 -3.570 RESID 109 (S): CB 65.925 65.925 66.337 -0.412 RESID 109 (S): H 7.063 7.063 7.904 -0.841 RESID 110 (T): N 113.000 113.000 114.427 -1.427 RESID 110 (T): C 175.876 175.876 175.779 0.097 RESID 110 (T): CA 59.109 59.109 60.410 -1.301 RESID 110 (T): CB 70.769 70.769 70.572 0.197 RESID 110 (T): H 8.787 8.787 9.094 -0.307 RESID 111 (L): N 122.955 122.955 122.415 0.540 RESID 111 (L): C 178.190 178.190 179.042 -0.852 RESID 111 (L): CA 57.509 57.509 58.061 -0.552 RESID 111 (L): CB 39.984 39.984 40.706 -0.723 RESID 111 (L): H 8.744 8.744 8.512 0.232 RESID 112 (Q): N 116.038 116.038 117.789 -1.751 RESID 112 (Q): C 179.694 179.694 178.500 1.194 RESID 112 (Q): CA 59.104 59.104 59.450 -0.346 RESID 112 (Q): CB 26.831 26.831 27.756 -0.925 RESID 112 (Q): H 8.087 8.087 8.716 -0.629 RESID 113 (E): N 121.141 121.141 119.993 1.148 RESID 113 (E): C 177.739 177.739 179.067 -1.328 RESID 113 (E): CA 58.363 58.363 59.125 -0.762 RESID 113 (E): CB 28.268 28.268 29.110 -0.842 RESID 113 (E): H 7.597 7.597 7.650 -0.053 RESID 114 (Q): N 118.191 118.191 119.401 -1.210 RESID 114 (Q): C 178.242 178.242 178.633 -0.391 RESID 114 (Q): CA 59.584 59.584 59.481 0.103 RESID 114 (Q): CB 26.944 26.944 28.932 -1.988 RESID 114 (Q): H 7.939 7.939 8.138 -0.199 RESID 115 (I): N 118.450 118.450 120.014 -1.564 RESID 115 (I): C 179.560 179.560 178.161 1.399 RESID 115 (I): CA 65.128 65.128 64.973 0.155 RESID 115 (I): CB 37.374 37.374 37.702 -0.328 RESID 115 (I): H 8.568 8.568 8.615 -0.047 RESID 116 (G): N 111.333 111.333 108.038 3.295 RESID 116 (G): C 176.068 176.068 176.281 -0.213 RESID 116 (G): CA 46.753 46.753 46.833 -0.080 RESID 116 (G): H 8.096 8.096 8.156 -0.060 RESID 117 (W): N 121.898 121.898 122.700 -0.802 RESID 117 (W): C 178.922 178.922 178.887 0.035 RESID 117 (W): CA 61.621 61.621 58.544 3.077 RESID 117 (W): CB 26.857 26.857 29.130 -2.273 RESID 117 (W): H 8.209 8.209 7.979 0.230 RESID 118 (M): N 116.542 116.542 117.806 -1.264 RESID 118 (M): C 177.388 177.388 177.368 0.020 RESID 118 (M): CA 59.236 59.236 57.855 1.381 RESID 118 (M): CB 33.926 33.926 32.616 1.310 RESID 118 (M): H 8.444 8.444 8.376 0.068 RESID 119 (T): N 105.059 105.059 108.475 -3.416 RESID 119 (T): C 173.698 173.698 174.526 -0.828 RESID 119 (T): CA 60.733 60.733 61.763 -1.030 RESID 119 (T): CB 69.513 69.513 69.497 0.016 RESID 119 (T): H 7.846 7.846 7.829 0.017 RESID 120 (H): N 123.771 123.771 124.454 -0.683 RESID 120 (H): CA 56.833 56.833 57.070 -0.237 RESID 120 (H): CB 28.064 28.064 31.292 -3.228 RESID 120 (H): H 7.164 7.164 7.856 -0.692 RESID 121 (N): N 119.903 119.903 120.347 -0.444 RESID 121 (N): C 172.676 172.676 173.512 -0.836 RESID 121 (N): CA 48.856 48.856 50.701 -1.845 RESID 121 (N): CB 39.097 39.097 38.163 0.934 RESID 121 (N): H 7.343 7.343 7.434 -0.091 RESID 123 (P): C 177.534 177.534 176.074 1.460 RESID 123 (P): CA 63.741 63.741 63.233 0.508 RESID 123 (P): CB 31.775 31.775 32.269 -0.494 RESID 124 (I): N 122.849 122.849 121.965 0.884 RESID 124 (I): C 176.283 176.283 174.802 1.481 RESID 124 (I): CA 58.730 58.730 57.179 1.550 RESID 124 (I): CB 37.233 37.233 37.896 -0.663 RESID 124 (I): H 8.169 8.169 8.627 -0.458 RESID 125 (P): C 176.868 176.868 178.026 -1.158 RESID 125 (P): CA 62.385 62.385 62.178 0.207 RESID 125 (P): CB 27.782 27.782 29.520 -1.738 RESID 126 (V): N 116.294 116.294 118.409 -2.115 RESID 126 (V): C 176.590 176.590 177.086 -0.496 RESID 126 (V): CA 65.363 65.363 65.388 -0.025 RESID 126 (V): CB 29.835 29.835 31.016 -1.181 RESID 126 (V): H 8.970 8.970 7.976 0.994 RESID 127 (G): N 106.447 106.447 108.258 -1.811 RESID 127 (G): C 174.703 174.703 175.479 -0.776 RESID 127 (G): CA 46.749 46.749 47.263 -0.514 RESID 127 (G): H 7.652 7.652 8.470 -0.818 RESID 128 (E): N 121.623 121.623 122.255 -0.632 RESID 128 (E): C 179.564 179.564 178.782 0.782 RESID 128 (E): CA 57.803 57.803 58.918 -1.115 RESID 128 (E): CB 28.431 28.431 29.326 -0.895 RESID 128 (E): H 7.487 7.487 7.562 -0.075 RESID 129 (I): N 121.512 121.512 119.987 1.525 RESID 129 (I): C 176.160 176.160 177.339 -1.179 RESID 129 (I): CA 64.812 64.812 64.889 -0.077 RESID 129 (I): CB 37.048 37.048 37.486 -0.438 RESID 129 (I): H 7.989 7.989 7.953 0.036 RESID 130 (Y): N 117.173 117.173 119.416 -2.243 RESID 130 (Y): C 178.253 178.253 177.091 1.162 RESID 130 (Y): CA 55.781 55.781 59.813 -4.032 RESID 130 (Y): CB 35.821 35.821 37.794 -1.973 RESID 130 (Y): H 7.165 7.165 7.627 -0.462 RESID 131 (K): N 116.783 116.783 119.421 -2.638 RESID 131 (K): C 177.704 177.704 178.623 -0.919 RESID 131 (K): CA 59.987 59.987 59.720 0.267 RESID 131 (K): CB 31.065 31.065 32.142 -1.077 RESID 131 (K): H 7.893 7.893 7.806 0.087 RESID 132 (R): N 118.109 118.109 119.772 -1.663 RESID 132 (R): C 179.163 179.163 178.614 0.549 RESID 132 (R): CA 59.443 59.443 59.825 -0.382 RESID 132 (R): CB 28.311 28.311 30.038 -1.727 RESID 132 (R): H 7.444 7.444 7.794 -0.350 RESID 133 (W): N 122.208 122.208 118.582 3.626 RESID 133 (W): C 178.412 178.412 178.955 -0.543 RESID 133 (W): CA 57.982 57.982 58.899 -0.917 RESID 133 (W): CB 28.473 28.473 28.584 -0.111 RESID 133 (W): H 7.848 7.848 7.548 0.300 RESID 134 (I): N 119.377 119.377 120.009 -0.632 RESID 134 (I): C 178.229 178.229 178.278 -0.049 RESID 134 (I): CA 64.967 64.967 65.799 -0.832 RESID 134 (I): CB 36.899 36.899 37.478 -0.579 RESID 134 (I): H 8.366 8.366 7.919 0.447 RESID 135 (I): N 121.583 121.583 120.065 1.518 RESID 135 (I): C 178.458 178.458 177.981 0.477 RESID 135 (I): CA 65.759 65.759 65.660 0.099 RESID 135 (I): CB 36.560 36.560 37.650 -1.090 RESID 135 (I): H 8.721 8.721 8.097 0.624 RESID 136 (L): N 122.910 122.910 119.845 3.065 RESID 136 (L): C 180.667 180.667 179.301 1.366 RESID 136 (L): CA 58.390 58.390 58.051 0.339 RESID 136 (L): CB 40.278 40.278 41.270 -0.992 RESID 136 (L): H 8.195 8.195 8.268 -0.073 RESID 137 (G): N 108.295 108.295 107.116 1.179 RESID 137 (G): C 175.559 175.559 176.071 -0.512 RESID 137 (G): CA 47.061 47.061 47.053 0.008 RESID 137 (G): H 8.105 8.105 7.969 0.136 RESID 138 (L): N 123.082 123.082 122.548 0.534 RESID 138 (L): C 178.850 178.850 178.770 0.080 RESID 138 (L): CA 57.568 57.568 57.810 -0.242 RESID 138 (L): CB 40.986 40.986 41.583 -0.597 RESID 138 (L): H 9.333 9.333 8.354 0.979 RESID 139 (N): N 117.938 117.938 117.663 0.275 RESID 139 (N): C 177.742 177.742 177.539 0.203 RESID 139 (N): CA 56.583 56.583 56.383 0.200 RESID 139 (N): CB 38.574 38.574 38.277 0.297 RESID 139 (N): H 8.607 8.607 8.339 0.268 RESID 140 (K): N 119.634 119.634 120.106 -0.472 RESID 140 (K): C 178.941 178.941 179.165 -0.224 RESID 140 (K): CA 59.532 59.532 59.538 -0.006 RESID 140 (K): CB 31.590 31.590 32.433 -0.843 RESID 140 (K): H 7.489 7.489 7.589 -0.100 RESID 141 (I): N 120.495 120.495 120.156 0.339 RESID 141 (I): C 178.242 178.242 178.267 -0.025 RESID 141 (I): CA 64.715 64.715 65.138 -0.423 RESID 141 (I): CB 37.361 37.361 38.117 -0.756 RESID 141 (I): H 7.820 7.820 7.932 -0.112 RESID 142 (V): N 118.963 118.963 118.128 0.835 RESID 142 (V): C 178.837 178.837 177.102 1.735 RESID 142 (V): CA 65.102 65.102 65.339 -0.237 RESID 142 (V): CB 30.802 30.802 31.523 -0.721 RESID 142 (V): H 8.420 8.420 8.133 0.287 RESID 143 (R): N 118.110 118.110 118.485 -0.375 RESID 143 (R): C 177.905 177.905 178.686 -0.781 RESID 143 (R): CA 58.020 58.020 58.515 -0.495 RESID 143 (R): CB 29.103 29.103 30.176 -1.073 RESID 143 (R): H 7.513 7.513 7.917 -0.404 RESID 144 (M): N 118.063 118.063 118.394 -0.331 RESID 144 (M): CA 57.002 57.002 57.800 -0.798 RESID 144 (M): CB 31.937 31.937 33.435 -1.498 RESID 144 (M): H 7.708 7.708 7.713 -0.005 RESID 150 (I): C 175.950 175.950 175.871 0.079 RESID 150 (I): CA 54.937 54.937 62.131 -7.194 RESID 151 (L): N 121.739 121.739 123.188 -1.449 RESID 151 (L): C 179.081 179.081 176.378 2.703 RESID 151 (L): CA 57.887 57.887 57.637 0.250 RESID 151 (L): CB 40.276 40.276 41.611 -1.335 RESID 151 (L): H 8.088 8.088 8.278 -0.190 RESID 152 (D): N 116.919 116.919 113.601 3.318 RESID 152 (D): CA 54.733 54.733 53.117 1.616 RESID 152 (D): CB 37.577 37.577 40.174 -2.597 RESID 152 (D): H 8.280 8.280 8.299 -0.019 RESID 154 (R): C 175.767 175.767 175.223 0.544 RESID 154 (R): CA 53.765 53.765 54.458 -0.693 RESID 154 (R): CB 31.828 31.828 33.433 -1.605 RESID 155 (Q): N 127.597 127.597 126.077 1.520 RESID 155 (Q): C 177.138 177.138 175.285 1.853 RESID 155 (Q): CA 55.402 55.402 55.888 -0.486 RESID 155 (Q): CB 26.369 26.369 29.440 -3.071 RESID 155 (Q): H 7.702 7.702 7.718 -0.016 RESID 156 (G): N 116.971 116.971 112.659 4.312 RESID 156 (G): C 173.487 173.487 175.014 -1.527 RESID 156 (G): CA 44.620 44.620 43.026 1.594 RESID 156 (G): H 9.766 9.766 8.481 1.285 RESID 157 (P): C 177.024 177.024 176.970 0.054 RESID 157 (P): CA 65.236 65.236 64.672 0.564 RESID 158 (K): N 115.398 115.398 114.066 1.332 RESID 158 (K): C 175.647 175.647 175.812 -0.165 RESID 158 (K): CA 53.552 53.552 54.990 -1.438 RESID 158 (K): CB 31.288 31.288 32.861 -1.573 RESID 158 (K): H 8.449 8.449 7.923 0.526 RESID 159 (E): N 126.015 126.015 123.214 2.801 RESID 159 (E): C 174.613 174.613 174.888 -0.275 RESID 159 (E): CA 53.094 53.094 53.724 -0.630 RESID 159 (E): CB 30.960 30.960 29.405 1.555 RESID 159 (E): H 6.965 6.965 7.567 -0.602 RESID 160 (P): C 177.549 177.549 177.264 0.285 RESID 160 (P): CA 62.981 62.981 63.198 -0.217 RESID 160 (P): CB 31.569 31.569 32.193 -0.624 RESID 161 (F): N 128.330 128.330 124.931 3.399 RESID 161 (F): C 176.802 176.802 176.891 -0.089 RESID 161 (F): CA 62.509 62.509 62.379 0.130 RESID 161 (F): CB 38.425 38.425 39.761 -1.337 RESID 161 (F): H 9.365 9.365 9.160 0.205 RESID 162 (R): N 115.935 115.935 117.840 -1.905 RESID 162 (R): C 177.306 177.306 177.781 -0.475 RESID 162 (R): CA 59.309 59.309 59.237 0.072 RESID 162 (R): CB 28.973 28.973 29.061 -0.088 RESID 162 (R): H 8.955 8.955 8.481 0.474 RESID 163 (D): N 119.341 119.341 120.782 -1.441 RESID 163 (D): C 178.200 178.200 178.053 0.147 RESID 163 (D): CA 56.673 56.673 56.883 -0.210 RESID 163 (D): CB 39.404 39.404 40.481 -1.077 RESID 163 (D): H 6.915 6.915 7.768 -0.853 RESID 164 (Y): N 124.517 124.517 122.023 2.494 RESID 164 (Y): C 176.010 176.010 176.925 -0.915 RESID 164 (Y): CA 59.022 59.022 61.088 -2.066 RESID 164 (Y): CB 37.334 37.334 38.220 -0.886 RESID 164 (Y): H 7.449 7.449 7.623 -0.174 RESID 165 (V): N 120.308 120.308 118.692 1.616 RESID 165 (V): C 177.809 177.809 178.051 -0.242 RESID 165 (V): CA 66.119 66.119 66.936 -0.817 RESID 165 (V): CB 30.516 30.516 30.433 0.083 RESID 165 (V): H 8.233 8.233 7.960 0.273 RESID 166 (D): N 118.556 118.556 119.788 -1.232 RESID 166 (D): C 178.967 178.967 178.549 0.418 RESID 166 (D): CA 57.397 57.397 57.490 -0.093 RESID 166 (D): CB 40.402 40.402 40.701 -0.299 RESID 166 (D): H 7.477 7.477 7.784 -0.307 RESID 167 (R): N 119.305 119.305 119.949 -0.644 RESID 167 (R): C 179.130 179.130 178.386 0.744 RESID 167 (R): CA 59.632 59.632 58.509 1.123 RESID 167 (R): CB 29.301 29.301 29.524 -0.223 RESID 167 (R): H 7.763 7.763 7.889 -0.126 RESID 168 (F): N 124.615 124.615 120.632 3.983 RESID 168 (F): CA 61.879 61.879 62.137 -0.258 RESID 168 (F): H 8.964 8.964 8.509 0.455 RESID 193 (N): C 175.073 175.073 173.971 1.102 RESID 193 (N): CA 52.412 52.412 52.860 -0.448 RESID 193 (N): CB 37.527 37.527 39.355 -1.828 RESID 194 (A): N 124.930 124.930 122.435 2.495 RESID 194 (A): C 175.707 175.707 176.964 -1.257 RESID 194 (A): CA 51.299 51.299 52.053 -0.754 RESID 194 (A): CB 17.885 17.885 19.712 -1.827 RESID 194 (A): H 7.170 7.170 7.452 -0.282 RESID 195 (N): N 119.594 119.594 119.665 -0.071 RESID 195 (N): C 172.979 172.979 175.326 -2.347 RESID 195 (N): CA 50.967 50.967 51.915 -0.948 RESID 195 (N): CB 34.808 34.808 37.243 -2.435 RESID 195 (N): H 8.983 8.983 8.139 0.844 RESID 196 (P): C 178.957 178.957 178.123 0.834 RESID 196 (P): CA 66.313 66.313 66.235 0.078 RESID 196 (P): CB 31.188 31.188 31.768 -0.580 RESID 197 (D): N 115.874 115.874 116.595 -0.721 RESID 197 (D): C 179.114 179.114 178.445 0.669 RESID 197 (D): CA 56.882 56.882 56.600 0.282 RESID 197 (D): CB 40.320 40.320 40.480 -0.160 RESID 197 (D): H 7.625 7.625 8.564 -0.939 RESID 198 (C): N 116.924 116.924 119.810 -2.886 RESID 198 (C): C 176.465 176.465 176.053 0.412 RESID 198 (C): CA 63.169 63.169 61.541 1.628 RESID 198 (C): CB 27.167 27.167 28.013 -0.846 RESID 198 (C): H 8.464 8.464 9.204 -0.740 RESID 199 (K): N 122.133 122.133 121.223 0.910 RESID 199 (K): C 178.115 178.115 178.550 -0.435 RESID 199 (K): CA 60.964 60.964 60.063 0.901 RESID 199 (K): CB 31.361 31.361 32.396 -1.035 RESID 199 (K): H 9.412 9.412 8.594 0.818 RESID 200 (T): N 113.262 113.262 113.156 0.106 RESID 200 (T): C 176.415 176.415 176.484 -0.069 RESID 200 (T): CA 66.219 66.219 65.812 0.407 RESID 200 (T): CB 68.297 68.297 68.506 -0.209 RESID 200 (T): H 7.494 7.494 7.733 -0.239 RESID 201 (I): N 122.732 122.732 121.630 1.102 RESID 201 (I): C 178.415 178.415 178.456 -0.041 RESID 201 (I): CA 63.967 63.967 62.668 1.299 RESID 201 (I): CB 37.242 37.242 37.034 0.208 RESID 201 (I): H 6.728 6.728 7.109 -0.381 RESID 202 (L): N 119.251 119.251 120.809 -1.558 RESID 202 (L): C 180.658 180.658 179.200 1.458 RESID 202 (L): CA 57.064 57.064 57.876 -0.812 RESID 202 (L): CB 40.987 40.987 41.337 -0.350 RESID 202 (L): H 8.385 8.385 8.558 -0.173 RESID 203 (K): N 119.240 119.240 118.438 0.802 RESID 203 (K): C 178.347 178.347 177.112 1.235 RESID 203 (K): CA 58.297 58.297 57.918 0.379 RESID 203 (K): CB 30.704 30.704 32.568 -1.864 RESID 203 (K): H 8.395 8.395 8.453 -0.058 RESID 204 (A): N 120.584 120.584 121.023 -0.439 RESID 204 (A): C 178.811 178.811 177.599 1.212 RESID 204 (A): CA 52.939 52.939 51.769 1.170 RESID 204 (A): CB 17.462 17.462 19.317 -1.855 RESID 204 (A): H 7.115 7.115 7.418 -0.303 RESID 205 (L): N 118.684 118.684 120.436 -1.752 RESID 205 (L): C 178.468 178.468 177.433 1.035 RESID 205 (L): CA 55.890 55.890 54.342 1.548 RESID 205 (L): CB 41.404 41.404 42.404 -1.000 RESID 205 (L): H 7.352 7.352 7.239 0.113 RESID 206 (G): N 104.984 104.984 107.455 -2.471 RESID 206 (G): C 171.732 171.732 174.923 -3.191 RESID 206 (G): CA 43.912 43.912 44.329 -0.417 RESID 206 (G): H 7.381 7.381 8.430 -1.049 RESID 207 (P): C 178.227 178.227 177.608 0.619 RESID 207 (P): CA 63.017 63.017 63.909 -0.892 RESID 207 (P): CB 30.945 30.945 32.102 -1.157 RESID 208 (G): N 110.320 110.320 107.047 3.273 RESID 208 (G): C 174.622 174.622 173.605 1.017 RESID 208 (G): CA 44.911 44.911 44.474 0.437 RESID 208 (G): H 8.686 8.686 8.293 0.393 RESID 209 (A): N 123.707 123.707 124.872 -1.165 RESID 209 (A): C 177.737 177.737 177.430 0.307 RESID 209 (A): CA 52.003 52.003 52.575 -0.572 RESID 209 (A): CB 18.744 18.744 19.234 -0.490 RESID 209 (A): H 7.150 7.150 7.857 -0.707 RESID 210 (T): N 113.619 113.619 114.699 -1.080 RESID 210 (T): C 175.876 175.876 176.133 -0.257 RESID 210 (T): CA 60.024 60.024 60.815 -0.791 RESID 210 (T): CB 70.901 70.901 70.309 0.592 RESID 210 (T): H 8.527 8.527 7.900 0.627 RESID 211 (L): N 122.955 122.955 123.593 -0.638 RESID 211 (L): C 179.156 179.156 179.129 0.027 RESID 211 (L): CA 57.708 57.708 58.581 -0.873 RESID 211 (L): CB 40.105 40.105 41.665 -1.560 RESID 211 (L): H 8.744 8.744 8.736 0.008 RESID 212 (E): N 117.895 117.895 119.418 -1.523 RESID 212 (E): C 179.562 179.562 178.878 0.684 RESID 212 (E): CA 59.890 59.890 59.785 0.105 RESID 212 (E): CB 28.175 28.175 29.280 -1.105 RESID 212 (E): H 8.475 8.475 8.694 -0.219 RESID 213 (E): N 120.952 120.952 119.379 1.573 RESID 213 (E): C 180.145 180.145 179.096 1.049 RESID 213 (E): CA 58.972 58.972 59.106 -0.134 RESID 213 (E): CB 28.702 28.702 29.176 -0.474 RESID 213 (E): H 7.697 7.697 7.609 0.088 RESID 214 (M): N 120.336 120.336 119.637 0.699 RESID 214 (M): C 177.479 177.479 178.384 -0.905 RESID 214 (M): CA 59.799 59.799 59.862 -0.063 RESID 214 (M): CB 32.189 32.189 32.584 -0.396 RESID 214 (M): H 8.425 8.425 8.401 0.024 RESID 215 (M): N 117.288 117.288 119.300 -2.012 RESID 215 (M): C 179.727 179.727 178.190 1.537 RESID 215 (M): CA 58.940 58.940 58.355 0.585 RESID 215 (M): CB 31.779 31.779 32.014 -0.235 RESID 215 (M): H 8.724 8.724 8.392 0.332 RESID 216 (T): N 117.071 117.071 115.179 1.892 RESID 216 (T): C 176.723 176.723 177.225 -0.502 RESID 216 (T): CA 66.075 66.075 66.749 -0.674 RESID 216 (T): CB 68.086 68.086 68.677 -0.591 RESID 216 (T): H 8.249 8.249 7.998 0.251 RESID 217 (A): N 123.326 123.326 124.721 -1.395 RESID 217 (A): C 179.598 179.598 178.633 0.965 RESID 217 (A): CA 54.428 54.428 54.428 0.000 RESID 217 (A): CB 18.026 18.026 18.573 -0.547 RESID 217 (A): H 7.888 7.888 8.225 -0.337 RESID 218 (C): N 111.345 111.345 116.262 -4.917 RESID 218 (C): C 175.569 175.569 173.906 1.663 RESID 218 (C): CA 59.945 59.945 58.429 1.516 RESID 218 (C): CB 27.627 27.627 28.005 -0.378 RESID 218 (C): H 7.323 7.323 7.677 -0.354 RESID 219 (Q): N 122.489 122.489 121.534 0.955 RESID 219 (Q): C 176.515 176.515 176.346 0.169 RESID 219 (Q): CA 57.867 57.867 57.279 0.588 RESID 219 (Q): CB 27.685 27.685 28.923 -1.238 RESID 219 (Q): H 7.449 7.449 7.385 0.064 RESID 220 (G): N 109.961 109.961 113.381 -3.420 RESID 220 (G): C 174.537 174.537 173.817 0.720 RESID 220 (G): CA 44.908 44.908 45.397 -0.489 RESID 220 (G): H 8.537 8.537 8.649 -0.112 N HA C CA CB H RESID 3 (V): -0.768 ----- -0.203 -0.767 -1.885 -0.141 RESID 4 (Q): -1.275 ----- 1.121 -0.095 -1.035 -0.316 RESID 5 (N): 1.581 ----- 0.114 -2.890 -1.030 -0.123 RESID 6 (L): -3.309 ----- 1.112 -0.408 -1.444 -0.555 RESID 7 (Q): -0.867 ----- -0.167 0.347 -0.109 -0.412 RESID 8 (G): 2.335 ----- 0.091 -0.103 ----- 0.476 RESID 9 (Q): 1.400 ----- -0.208 -1.489 -0.606 -0.142 RESID 10 (M): -1.292 ----- -0.471 -0.847 -1.347 -0.237 RESID 11 (V): 0.971 ----- -0.115 0.277 -0.777 0.147 RESID 12 (H): 3.994 ----- ----- 2.883 1.359 0.525 RESID 13 (Q): 1.520 ----- -0.803 -0.586 1.183 -0.258 RESID 14 (A): -2.684 ----- 0.042 -0.298 -1.605 -0.128 RESID 15 (I): 2.882 ----- -1.569 0.478 0.029 -0.201 RESID 16 (S): 2.769 ----- -0.158 -1.058 -1.266 0.131 RESID 17 (P): ----- ----- 0.812 -0.079 -0.706 ----- RESID 18 (R): 0.169 ----- 0.990 -1.407 -0.942 0.177 RESID 19 (T): 4.264 ----- -0.570 0.159 -0.584 0.277 RESID 20 (L): -1.655 ----- -1.025 -0.294 -1.272 -0.594 RESID 21 (N): -1.228 ----- -0.163 -0.545 -0.381 0.188 RESID 22 (A): -1.240 ----- ----- -0.720 -0.750 -0.343 RESID 23 (W): ----- ----- -2.296 -2.217 ----- ----- RESID 24 (V): 0.125 ----- 0.211 0.159 -0.747 0.065 RESID 25 (K): -3.019 ----- -0.306 -0.981 -1.571 0.097 RESID 26 (V): ----- ----- -0.451 -1.132 ----- ----- RESID 27 (V): 1.224 ----- 1.334 -0.766 ----- -0.111 RESID 28 (E): 1.612 ----- -0.638 -0.460 -0.488 0.644 RESID 29 (E): -2.373 ----- -0.119 0.068 -0.194 -0.020 RESID 30 (K): -4.318 ----- 1.083 1.088 1.515 -0.006 RESID 31 (A): 0.222 ----- -2.656 -1.756 -1.895 0.512 RESID 32 (F): -2.914 ----- 0.048 1.831 -1.396 -0.915 RESID 33 (S): -3.933 ----- -1.096 -1.045 -0.108 -0.357 RESID 34 (P): ----- ----- 0.224 0.246 -0.990 ----- RESID 35 (E): 0.218 ----- -1.371 -0.684 0.234 -0.314 RESID 36 (V): -2.647 ----- -0.921 -1.428 -0.863 0.237 RESID 37 (I): -0.853 ----- 0.408 0.179 -1.466 -0.078 RESID 38 (P): ----- ----- 1.346 -1.088 -1.760 ----- RESID 39 (M): -0.827 ----- -1.106 0.033 -0.723 -0.594 RESID 40 (F): 0.491 ----- 0.996 0.128 -1.194 -0.111 RESID 41 (S): -0.610 ----- -0.649 1.054 ----- 0.261 RESID 42 (A): -2.140 ----- 0.363 -0.520 -1.192 0.169 RESID 43 (L): ----- ----- -0.962 -1.296 ----- ----- RESID 44 (S): -0.494 ----- 0.659 -0.291 -0.449 -0.295 RESID 45 (E): 2.483 ----- 1.228 -0.066 -1.476 -0.022 RESID 46 (G): 4.118 ----- 0.294 0.444 ----- 0.763 RESID 47 (A): -4.613 ----- 1.190 0.673 -0.118 -0.076 RESID 48 (T): -6.737 ----- 0.075 -0.913 0.595 0.628 RESID 49 (P): ----- ----- -1.464 0.360 -1.869 ----- RESID 50 (Q): -1.049 ----- 1.042 0.670 0.133 0.426 RESID 51 (D): -0.105 ----- -0.762 -0.073 0.249 0.247 RESID 52 (L): 1.033 ----- 0.084 -0.254 -2.405 -0.312 RESID 53 (N): 0.699 ----- 0.679 0.116 -0.648 0.175 RESID 54 (T): 2.355 ----- 0.378 0.365 -1.271 0.442 RESID 55 (M): 0.866 ----- 0.596 1.926 0.363 -0.014 RESID 56 (L): 1.978 ----- -0.758 0.390 -1.271 0.578 RESID 57 (N): -2.072 ----- -0.791 -1.761 -1.145 -0.247 RESID 58 (T): -3.849 ----- -0.804 -1.726 -0.088 -0.388 RESID 59 (V): 3.755 ----- -0.134 2.742 -0.304 -0.247 RESID 60 (G): 2.178 ----- -0.766 -2.265 ----- 0.728 RESID 61 (G): 1.004 ----- -1.416 -0.950 ----- -0.057 RESID 62 (H): -3.177 ----- ----- -0.235 0.139 0.689 RESID 63 (Q): -5.631 ----- 1.661 0.375 -1.310 0.418 RESID 64 (A): -0.261 ----- 1.637 0.002 -1.046 0.109 RESID 65 (A): 1.377 ----- 0.197 -0.395 -0.910 0.052 RESID 66 (M): -3.139 ----- 1.288 -1.910 -2.226 -0.158 RESID 67 (Q): 1.290 ----- 0.041 -0.710 -1.716 0.007 RESID 68 (M): 0.556 ----- 0.850 -0.922 -0.864 -0.140 RESID 69 (L): 3.381 ----- -0.342 0.543 -0.533 -0.102 RESID 70 (K): -0.671 ----- 0.140 -0.867 -1.469 -0.046 RESID 71 (E): 1.410 ----- 0.076 -0.219 -0.811 0.229 RESID 72 (T): 0.080 ----- -0.683 -0.101 -0.307 0.038 RESID 73 (I): 0.510 ----- -0.721 -0.127 -0.844 -0.320 RESID 74 (N): -1.233 ----- 1.532 -0.731 -1.200 -0.362 RESID 75 (E): 1.953 ----- 0.799 -0.774 -1.205 0.020 RESID 76 (E): 2.174 ----- 0.949 -0.791 -2.298 0.003 RESID 77 (A): 2.835 ----- -0.319 -0.559 -1.464 0.278 RESID 78 (A): -0.920 ----- 1.928 -0.502 -1.500 -0.237 RESID 79 (E): 1.667 ----- 0.309 -0.583 -1.400 0.047 RESID 80 (W): 0.302 ----- 1.523 0.664 -0.877 -0.275 RESID 81 (D): 2.044 ----- -0.039 -0.111 -0.879 -0.012 RESID 82 (R): 1.625 ----- 0.037 0.397 -0.707 0.416 RESID 83 (L): -1.717 ----- -0.359 -1.013 -0.931 -0.376 RESID 84 (H): 1.408 ----- ----- -0.049 -2.323 -0.455 RESID 85 (P): ----- ----- 0.251 0.054 -1.512 ----- RESID 86 (V): -1.032 ----- 0.912 -1.519 -0.620 -0.204 RESID 87 (H): -2.588 ----- ----- -0.103 -2.305 0.087 RESID 88 (A): -1.724 ----- -0.704 -0.535 -0.679 -0.152 RESID 89 (G): 0.325 ----- -1.359 -0.137 ----- 0.368 RESID 90 (P): ----- ----- 0.852 -0.230 -1.263 ----- RESID 91 (I): 0.154 ----- -0.341 -0.095 -0.306 0.031 RESID 92 (A): 0.092 ----- -1.886 -0.846 -1.462 -0.105 RESID 93 (P): ----- ----- 0.998 -0.940 -1.247 ----- RESID 94 (G): 8.532 ----- 0.420 0.018 ----- 0.469 RESID 95 (Q): 1.432 ----- 0.064 0.013 -2.453 -0.079 RESID 96 (M): 1.155 ----- 0.763 -0.432 -1.305 0.056 RESID 97 (R): -2.348 ----- -1.095 -1.591 -2.161 0.102 RESID 98 (E): -1.652 ----- -0.592 -0.943 -0.869 -0.051 RESID 99 (P): ----- ----- 1.111 0.238 ----- ----- RESID 100 (R): 0.960 ----- 0.209 -2.167 -2.332 1.418 RESID 101 (G): 9.086 ----- 0.009 0.229 ----- 2.394 RESID 102 (S): -0.645 ----- 0.695 -1.127 -1.263 0.596 RESID 103 (D): 0.298 ----- 1.846 -0.683 0.151 -0.094 RESID 104 (I): 7.098 ----- -3.805 1.256 -1.706 -0.076 RESID 105 (A): -5.678 ----- -0.321 -1.463 -1.544 -0.642 RESID 106 (G): -4.194 ----- -1.651 -0.909 ----- -0.436 RESID 107 (T): -1.963 ----- 1.288 -1.757 -0.742 0.280 RESID 108 (T): -5.509 ----- -1.036 -0.716 -0.944 -0.506 RESID 109 (S): -4.464 ----- 0.528 -3.570 -0.412 -0.841 RESID 110 (T): -1.427 ----- 0.097 -1.301 0.197 -0.307 RESID 111 (L): 0.540 ----- -0.852 -0.552 -0.723 0.232 RESID 112 (Q): -1.751 ----- 1.194 -0.346 -0.925 -0.629 RESID 113 (E): 1.148 ----- -1.328 -0.762 -0.842 -0.053 RESID 114 (Q): -1.210 ----- -0.391 0.103 -1.988 -0.199 RESID 115 (I): -1.564 ----- 1.399 0.155 -0.328 -0.047 RESID 116 (G): 3.295 ----- -0.213 -0.080 ----- -0.060 RESID 117 (W): -0.802 ----- 0.035 3.077 -2.273 0.230 RESID 118 (M): -1.264 ----- 0.020 1.381 1.310 0.068 RESID 119 (T): -3.416 ----- -0.828 -1.030 0.016 0.017 RESID 120 (H): -0.683 ----- ----- -0.237 -3.228 -0.692 RESID 121 (N): -0.444 ----- -0.836 -1.845 0.934 -0.091 RESID 123 (P): ----- ----- 1.460 0.508 -0.494 ----- RESID 124 (I): 0.884 ----- 1.481 1.550 -0.663 -0.458 RESID 125 (P): ----- ----- -1.158 0.207 -1.738 ----- RESID 126 (V): -2.115 ----- -0.496 -0.025 -1.181 0.994 RESID 127 (G): -1.811 ----- -0.776 -0.514 ----- -0.818 RESID 128 (E): -0.632 ----- 0.782 -1.115 -0.895 -0.075 RESID 129 (I): 1.525 ----- -1.179 -0.077 -0.438 0.036 RESID 130 (Y): -2.243 ----- 1.162 -4.032 -1.973 -0.462 RESID 131 (K): -2.638 ----- -0.919 0.267 -1.077 0.087 RESID 132 (R): -1.663 ----- 0.549 -0.382 -1.727 -0.350 RESID 133 (W): 3.626 ----- -0.543 -0.917 -0.111 0.300 RESID 134 (I): -0.632 ----- -0.049 -0.832 -0.579 0.447 RESID 135 (I): 1.518 ----- 0.477 0.099 -1.090 0.624 RESID 136 (L): 3.065 ----- 1.366 0.339 -0.992 -0.073 RESID 137 (G): 1.179 ----- -0.512 0.008 ----- 0.136 RESID 138 (L): 0.534 ----- 0.080 -0.242 -0.597 0.979 RESID 139 (N): 0.275 ----- 0.203 0.200 0.297 0.268 RESID 140 (K): -0.472 ----- -0.224 -0.006 -0.843 -0.100 RESID 141 (I): 0.339 ----- -0.025 -0.423 -0.756 -0.112 RESID 142 (V): 0.835 ----- 1.735 -0.237 -0.721 0.287 RESID 143 (R): -0.375 ----- -0.781 -0.495 -1.073 -0.404 RESID 144 (M): -0.331 ----- ----- -0.798 -1.498 -0.005 RESID 150 (I): ----- ----- 0.079 -7.194 ----- ----- RESID 151 (L): -1.449 ----- 2.703 0.250 -1.335 -0.190 RESID 152 (D): 3.318 ----- ----- 1.616 -2.597 -0.019 RESID 154 (R): ----- ----- 0.544 -0.693 -1.605 ----- RESID 155 (Q): 1.520 ----- 1.853 -0.486 -3.071 -0.016 RESID 156 (G): 4.312 ----- -1.527 1.594 ----- 1.285 RESID 157 (P): ----- ----- 0.054 0.564 ----- ----- RESID 158 (K): 1.332 ----- -0.165 -1.438 -1.573 0.526 RESID 159 (E): 2.801 ----- -0.275 -0.630 1.555 -0.602 RESID 160 (P): ----- ----- 0.285 -0.217 -0.624 ----- RESID 161 (F): 3.399 ----- -0.089 0.130 -1.337 0.205 RESID 162 (R): -1.905 ----- -0.475 0.072 -0.088 0.474 RESID 163 (D): -1.441 ----- 0.147 -0.210 -1.077 -0.853 RESID 164 (Y): 2.494 ----- -0.915 -2.066 -0.886 -0.174 RESID 165 (V): 1.616 ----- -0.242 -0.817 0.083 0.273 RESID 166 (D): -1.232 ----- 0.418 -0.093 -0.299 -0.307 RESID 167 (R): -0.644 ----- 0.744 1.123 -0.223 -0.126 RESID 168 (F): 3.983 ----- ----- -0.258 ----- 0.455 RESID 193 (N): ----- ----- 1.102 -0.448 -1.828 ----- RESID 194 (A): 2.495 ----- -1.257 -0.754 -1.827 -0.282 RESID 195 (N): -0.071 ----- -2.347 -0.948 -2.435 0.844 RESID 196 (P): ----- ----- 0.834 0.078 -0.580 ----- RESID 197 (D): -0.721 ----- 0.669 0.282 -0.160 -0.939 RESID 198 (C): -2.886 ----- 0.412 1.628 -0.846 -0.740 RESID 199 (K): 0.910 ----- -0.435 0.901 -1.035 0.818 RESID 200 (T): 0.106 ----- -0.069 0.407 -0.209 -0.239 RESID 201 (I): 1.102 ----- -0.041 1.299 0.208 -0.381 RESID 202 (L): -1.558 ----- 1.458 -0.812 -0.350 -0.173 RESID 203 (K): 0.802 ----- 1.235 0.379 -1.864 -0.058 RESID 204 (A): -0.439 ----- 1.212 1.170 -1.855 -0.303 RESID 205 (L): -1.752 ----- 1.035 1.548 -1.000 0.113 RESID 206 (G): -2.471 ----- -3.191 -0.417 ----- -1.049 RESID 207 (P): ----- ----- 0.619 -0.892 -1.157 ----- RESID 208 (G): 3.273 ----- 1.017 0.437 ----- 0.393 RESID 209 (A): -1.165 ----- 0.307 -0.572 -0.490 -0.707 RESID 210 (T): -1.080 ----- -0.257 -0.791 0.592 0.627 RESID 211 (L): -0.638 ----- 0.027 -0.873 -1.560 0.008 RESID 212 (E): -1.523 ----- 0.684 0.105 -1.105 -0.219 RESID 213 (E): 1.573 ----- 1.049 -0.134 -0.474 0.088 RESID 214 (M): 0.699 ----- -0.905 -0.063 -0.396 0.024 RESID 215 (M): -2.012 ----- 1.537 0.585 -0.235 0.332 RESID 216 (T): 1.892 ----- -0.502 -0.674 -0.591 0.251 RESID 217 (A): -1.395 ----- 0.965 0.000 -0.547 -0.337 RESID 218 (C): -4.917 ----- 1.663 1.516 -0.378 -0.354 RESID 219 (Q): 0.955 ----- 0.169 0.588 -1.238 0.064 RESID 220 (G): -3.420 ----- 0.720 -0.489 ----- -0.112 DATA CS_STAT_INFO N RMS: 2.490 ppm Count: 168 Average Difference: 0.021 +/- 2.497 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.005 ppm Count: 179 Average Difference: -0.065 +/- 1.005 ppm DATA CS_STAT_INFO CA RMS: 1.149 ppm Count: 188 Average Difference: 0.304 +/- 1.111 ppm DATA CS_STAT_INFO CB RMS: 1.274 ppm Count: 164 Average Difference: 0.927 +/- 0.877 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 168 Average Difference: -0.011 +/- 0.454 ppm ############################################################################ For conformer 77: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 120.276 1.521 RESID 2 (I): C 175.076 175.076 175.769 -0.693 RESID 2 (I): CA 60.065 60.065 60.148 -0.083 RESID 2 (I): CB 36.922 36.922 40.894 -3.972 RESID 2 (I): H 8.833 8.833 8.033 0.800 RESID 3 (V): N 123.386 123.386 123.111 0.275 RESID 3 (V): C 173.600 173.600 173.528 0.072 RESID 3 (V): CA 58.889 58.889 59.547 -0.659 RESID 3 (V): CB 34.329 34.329 35.605 -1.276 RESID 3 (V): H 8.866 8.866 8.915 -0.049 RESID 4 (Q): N 122.509 122.509 121.870 0.639 RESID 4 (Q): C 176.878 176.878 176.329 0.549 RESID 4 (Q): CA 54.598 54.598 54.599 -0.001 RESID 4 (Q): CB 29.830 29.830 30.534 -0.704 RESID 4 (Q): H 8.295 8.295 8.463 -0.168 RESID 5 (N): N 124.919 124.919 123.635 1.284 RESID 5 (N): C 177.265 177.265 177.418 -0.153 RESID 5 (N): CA 50.735 50.735 53.993 -3.258 RESID 5 (N): CB 38.044 38.044 39.020 -0.976 RESID 5 (N): H 8.826 8.826 8.861 -0.035 RESID 6 (L): N 119.054 119.054 122.323 -3.269 RESID 6 (L): C 178.117 178.117 177.523 0.594 RESID 6 (L): CA 57.091 57.091 57.357 -0.266 RESID 6 (L): CB 40.486 40.486 40.876 -0.390 RESID 6 (L): H 8.122 8.122 8.725 -0.603 RESID 7 (Q): N 116.418 116.418 116.449 -0.031 RESID 7 (Q): C 176.219 176.219 176.305 -0.086 RESID 7 (Q): CA 55.744 55.744 55.599 0.145 RESID 7 (Q): CB 27.704 27.704 28.280 -0.576 RESID 7 (Q): H 7.508 7.508 8.008 -0.500 RESID 8 (G): N 108.195 108.195 105.792 2.403 RESID 8 (G): C 174.173 174.173 173.887 0.286 RESID 8 (G): CA 44.989 44.989 45.027 -0.038 RESID 8 (G): H 8.030 8.030 7.727 0.303 RESID 9 (Q): N 120.479 120.479 119.482 0.997 RESID 9 (Q): C 175.131 175.131 175.790 -0.659 RESID 9 (Q): CA 53.889 53.889 55.413 -1.524 RESID 9 (Q): CB 28.735 28.735 29.408 -0.673 RESID 9 (Q): H 7.856 7.856 8.005 -0.149 RESID 10 (M): N 121.290 121.290 122.328 -1.038 RESID 10 (M): C 175.928 175.928 175.743 0.185 RESID 10 (M): CA 53.759 53.759 54.526 -0.767 RESID 10 (M): CB 30.347 30.347 30.859 -0.512 RESID 10 (M): H 8.403 8.403 8.570 -0.167 RESID 11 (V): N 120.364 120.364 117.700 2.664 RESID 11 (V): C 174.208 174.208 174.438 -0.230 RESID 11 (V): CA 59.235 59.235 59.035 0.200 RESID 11 (V): CB 34.606 34.606 35.115 -0.509 RESID 11 (V): H 9.036 9.036 8.964 0.072 RESID 12 (H): N 121.877 121.877 122.195 -0.318 RESID 12 (H): CA 56.827 56.827 56.064 0.763 RESID 12 (H): CB 31.713 31.713 30.934 0.779 RESID 12 (H): H 8.642 8.642 8.475 0.167 RESID 13 (Q): N 126.102 126.102 126.870 -0.768 RESID 13 (Q): C 173.703 173.703 174.035 -0.332 RESID 13 (Q): CA 53.626 53.626 54.222 -0.596 RESID 13 (Q): CB 31.524 31.524 30.969 0.555 RESID 13 (Q): H 7.905 7.905 7.866 0.039 RESID 14 (A): N 125.798 125.798 128.433 -2.635 RESID 14 (A): C 178.115 178.115 178.106 0.009 RESID 14 (A): CA 51.739 51.739 52.333 -0.594 RESID 14 (A): CB 18.009 18.009 19.568 -1.559 RESID 14 (A): H 8.248 8.248 8.467 -0.219 RESID 15 (I): N 121.853 121.853 122.236 -0.383 RESID 15 (I): C 174.670 174.670 176.820 -2.150 RESID 15 (I): CA 61.604 61.604 61.428 0.176 RESID 15 (I): CB 37.613 37.613 37.218 0.395 RESID 15 (I): H 8.207 8.207 8.492 -0.285 RESID 16 (S): N 123.681 123.681 122.456 1.225 RESID 16 (S): C 174.298 174.298 174.280 0.018 RESID 16 (S): CA 55.823 55.823 57.110 -1.287 RESID 16 (S): CB 63.057 63.057 64.349 -1.292 RESID 16 (S): H 8.391 8.391 8.225 0.166 RESID 17 (P): C 178.827 178.827 177.850 0.977 RESID 17 (P): CA 65.038 65.038 65.195 -0.157 RESID 17 (P): CB 31.142 31.142 31.752 -0.610 RESID 18 (R): N 116.467 116.467 116.230 0.237 RESID 18 (R): C 179.351 179.351 178.328 1.023 RESID 18 (R): CA 58.853 58.853 58.805 0.048 RESID 18 (R): CB 28.926 28.926 29.276 -0.349 RESID 18 (R): H 7.914 7.914 7.792 0.122 RESID 19 (T): N 119.838 119.838 115.886 3.952 RESID 19 (T): C 175.796 175.796 176.606 -0.810 RESID 19 (T): CA 65.919 65.919 65.931 -0.012 RESID 19 (T): CB 67.762 67.762 68.299 -0.536 RESID 19 (T): H 7.620 7.620 7.307 0.313 RESID 20 (L): N 121.383 121.383 122.746 -1.363 RESID 20 (L): C 178.591 178.591 179.588 -0.997 RESID 20 (L): CA 57.802 57.802 57.995 -0.193 RESID 20 (L): CB 40.426 40.426 41.560 -1.134 RESID 20 (L): H 7.963 7.963 8.580 -0.617 RESID 21 (N): N 116.284 116.284 117.605 -1.321 RESID 21 (N): C 177.526 177.526 177.710 -0.184 RESID 21 (N): CA 55.679 55.679 56.013 -0.334 RESID 21 (N): CB 37.657 37.657 37.808 -0.151 RESID 21 (N): H 8.518 8.518 8.339 0.179 RESID 22 (A): N 122.464 122.464 123.673 -1.209 RESID 22 (A): CA 54.486 54.486 55.174 -0.688 RESID 22 (A): CB 17.409 17.409 18.180 -0.771 RESID 22 (A): H 7.686 7.686 8.016 -0.330 RESID 23 (W): C 175.906 175.906 178.020 -2.114 RESID 23 (W): CA 58.118 58.118 60.233 -2.115 RESID 24 (V): N 118.364 118.364 114.308 4.056 RESID 24 (V): C 178.306 178.306 177.535 0.771 RESID 24 (V): CA 66.121 66.121 65.442 0.679 RESID 24 (V): CB 30.675 30.675 31.239 -0.564 RESID 24 (V): H 8.211 8.211 8.046 0.165 RESID 25 (K): N 118.058 118.058 121.575 -3.517 RESID 25 (K): C 178.704 178.704 178.660 0.044 RESID 25 (K): CA 58.386 58.386 59.241 -0.855 RESID 25 (K): CB 30.792 30.792 32.597 -1.805 RESID 25 (K): H 7.664 7.664 7.529 0.135 RESID 26 (V): C 177.469 177.469 177.965 -0.496 RESID 26 (V): CA 65.601 65.601 66.663 -1.062 RESID 27 (V): N 120.450 120.450 118.841 1.609 RESID 27 (V): C 179.017 179.017 177.696 1.321 RESID 27 (V): CA 65.332 65.332 66.085 -0.753 RESID 27 (V): H 7.267 7.267 7.366 -0.099 RESID 28 (E): N 120.013 120.013 119.283 0.730 RESID 28 (E): C 178.548 178.548 179.304 -0.756 RESID 28 (E): CA 58.829 58.829 59.339 -0.510 RESID 28 (E): CB 28.996 28.996 29.535 -0.539 RESID 28 (E): H 8.152 8.152 7.591 0.561 RESID 29 (E): N 116.341 116.341 118.497 -2.156 RESID 29 (E): C 178.425 178.425 178.614 -0.189 RESID 29 (E): CA 58.074 58.074 58.090 -0.016 RESID 29 (E): CB 29.963 29.963 30.397 -0.434 RESID 29 (E): H 8.016 8.016 8.022 -0.006 RESID 30 (K): N 115.917 115.917 119.627 -3.710 RESID 30 (K): C 176.723 176.723 175.652 1.071 RESID 30 (K): CA 54.979 54.979 54.230 0.749 RESID 30 (K): CB 31.428 31.428 30.204 1.224 RESID 30 (K): H 8.305 8.305 8.267 0.038 RESID 31 (A): N 123.568 123.568 123.133 0.435 RESID 31 (A): C 174.002 174.002 176.860 -2.858 RESID 31 (A): CA 52.659 52.659 54.403 -1.744 RESID 31 (A): CB 16.561 16.561 18.588 -2.027 RESID 31 (A): H 7.776 7.776 7.267 0.509 RESID 32 (F): N 113.734 113.734 116.704 -2.970 RESID 32 (F): C 174.655 174.655 174.549 0.106 RESID 32 (F): CA 57.609 57.609 56.020 1.589 RESID 32 (F): CB 36.684 36.684 38.114 -1.430 RESID 32 (F): H 7.165 7.165 8.101 -0.936 RESID 33 (S): N 114.771 114.771 117.288 -2.517 RESID 33 (S): C 173.330 173.330 174.594 -1.264 RESID 33 (S): CA 56.575 56.575 55.987 0.588 RESID 33 (S): CB 62.710 62.710 64.278 -1.568 RESID 33 (S): H 7.103 7.103 7.522 -0.419 RESID 34 (P): C 178.587 178.587 178.124 0.463 RESID 34 (P): CA 65.758 65.758 65.200 0.559 RESID 34 (P): CB 30.853 30.853 31.785 -0.931 RESID 35 (E): N 116.146 116.146 117.825 -1.679 RESID 35 (E): C 177.344 177.344 178.163 -0.819 RESID 35 (E): CA 58.325 58.325 58.752 -0.427 RESID 35 (E): CB 28.896 28.896 29.307 -0.411 RESID 35 (E): H 8.524 8.524 7.660 0.864 RESID 36 (V): N 117.234 117.234 119.447 -2.213 RESID 36 (V): C 176.812 176.812 177.674 -0.862 RESID 36 (V): CA 64.662 64.662 66.435 -1.773 RESID 36 (V): CB 30.815 30.815 31.636 -0.820 RESID 36 (V): H 8.182 8.182 7.884 0.298 RESID 37 (I): N 119.576 119.576 120.308 -0.732 RESID 37 (I): C 175.364 175.364 174.881 0.483 RESID 37 (I): CA 67.294 67.294 67.241 0.053 RESID 37 (I): CB 34.073 34.073 35.548 -1.475 RESID 37 (I): H 7.438 7.438 7.533 -0.095 RESID 38 (P): C 180.208 180.208 179.030 1.178 RESID 38 (P): CA 64.949 64.949 65.935 -0.986 RESID 38 (P): CB 29.647 29.647 31.601 -1.954 RESID 39 (M): N 116.366 116.366 117.035 -0.669 RESID 39 (M): C 177.328 177.328 178.302 -0.974 RESID 39 (M): CA 57.774 57.774 57.683 0.091 RESID 39 (M): CB 31.107 31.107 31.686 -0.579 RESID 39 (M): H 7.018 7.018 7.568 -0.550 RESID 40 (F): N 120.980 120.980 120.935 0.045 RESID 40 (F): C 178.739 178.739 177.164 1.575 RESID 40 (F): CA 61.458 61.458 61.522 -0.064 RESID 40 (F): CB 37.615 37.615 39.033 -1.418 RESID 40 (F): H 8.748 8.748 8.904 -0.156 RESID 41 (S): N 114.837 114.837 115.207 -0.370 RESID 41 (S): C 175.784 175.784 176.657 -0.873 RESID 41 (S): CA 61.979 61.979 61.665 0.314 RESID 41 (S): H 8.327 8.327 8.168 0.159 RESID 42 (A): N 122.409 122.409 125.573 -3.164 RESID 42 (A): C 180.423 180.423 180.231 0.192 RESID 42 (A): CA 54.191 54.191 54.649 -0.458 RESID 42 (A): CB 17.418 17.418 18.572 -1.154 RESID 42 (A): H 7.703 7.703 7.603 0.100 RESID 43 (L): C 176.663 176.663 178.513 -1.850 RESID 43 (L): CA 55.701 55.701 56.966 -1.265 RESID 44 (S): N 109.630 109.630 112.179 -2.549 RESID 44 (S): C 174.789 174.789 173.687 1.102 RESID 44 (S): CA 57.060 57.060 58.029 -0.969 RESID 44 (S): CB 62.801 62.801 62.712 0.089 RESID 44 (S): H 7.083 7.083 7.582 -0.499 RESID 45 (E): N 125.573 125.573 120.854 4.719 RESID 45 (E): C 178.209 178.209 177.321 0.888 RESID 45 (E): CA 57.828 57.828 57.315 0.513 RESID 45 (E): CB 28.286 28.286 28.946 -0.660 RESID 45 (E): H 7.005 7.005 7.107 -0.102 RESID 46 (G): N 115.883 115.883 111.655 4.228 RESID 46 (G): C 174.335 174.335 174.213 0.122 RESID 46 (G): CA 45.438 45.438 45.127 0.311 RESID 46 (G): H 9.218 9.218 8.912 0.306 RESID 47 (A): N 120.289 120.289 124.778 -4.489 RESID 47 (A): C 178.457 178.457 177.213 1.244 RESID 47 (A): CA 52.699 52.699 52.054 0.645 RESID 47 (A): CB 19.300 19.300 19.449 -0.149 RESID 47 (A): H 7.425 7.425 7.481 -0.056 RESID 48 (T): N 109.456 109.456 115.800 -6.344 RESID 48 (T): C 174.625 174.625 174.760 -0.135 RESID 48 (T): CA 59.497 59.497 59.724 -0.227 RESID 48 (T): CB 68.913 68.913 68.582 0.331 RESID 48 (T): H 8.714 8.714 7.993 0.721 RESID 49 (P): C 176.943 176.943 178.510 -1.567 RESID 49 (P): CA 66.751 66.751 66.331 0.420 RESID 49 (P): CB 29.736 29.736 31.693 -1.957 RESID 50 (Q): N 116.430 116.430 117.259 -0.829 RESID 50 (Q): C 178.919 178.919 177.877 1.042 RESID 50 (Q): CA 59.693 59.693 59.081 0.612 RESID 50 (Q): CB 28.084 28.084 28.072 0.012 RESID 50 (Q): H 8.343 8.343 8.385 -0.042 RESID 51 (D): N 120.777 120.777 120.668 0.109 RESID 51 (D): C 178.224 178.224 179.127 -0.903 RESID 51 (D): CA 57.243 57.243 57.232 0.011 RESID 51 (D): CB 40.659 40.659 40.523 0.136 RESID 51 (D): H 7.911 7.911 7.728 0.183 RESID 52 (L): N 120.348 120.348 119.455 0.893 RESID 52 (L): C 178.982 178.982 179.064 -0.082 RESID 52 (L): CA 57.719 57.719 58.357 -0.638 RESID 52 (L): CB 39.370 39.370 41.844 -2.474 RESID 52 (L): H 8.047 8.047 8.362 -0.315 RESID 53 (N): N 118.184 118.184 117.082 1.102 RESID 53 (N): C 178.149 178.149 177.314 0.835 RESID 53 (N): CA 56.040 56.040 56.144 -0.103 RESID 53 (N): CB 36.716 36.716 38.858 -2.142 RESID 53 (N): H 8.598 8.598 8.385 0.213 RESID 54 (T): N 120.221 120.221 114.928 5.293 RESID 54 (T): C 177.093 177.093 177.170 -0.077 RESID 54 (T): CA 66.747 66.747 66.156 0.591 RESID 54 (T): CB 67.605 67.605 68.882 -1.277 RESID 54 (T): H 8.376 8.376 8.001 0.375 RESID 55 (M): N 120.351 120.351 120.553 -0.202 RESID 55 (M): C 179.471 179.471 178.863 0.608 RESID 55 (M): CA 59.922 59.922 58.028 1.894 RESID 55 (M): CB 32.091 32.091 31.851 0.240 RESID 55 (M): H 7.899 7.899 7.936 -0.037 RESID 56 (L): N 121.056 121.056 119.358 1.698 RESID 56 (L): C 178.977 178.977 179.751 -0.774 RESID 56 (L): CA 57.792 57.792 57.674 0.118 RESID 56 (L): CB 40.223 40.223 41.405 -1.182 RESID 56 (L): H 8.531 8.531 8.079 0.452 RESID 57 (N): N 116.462 116.462 117.811 -1.349 RESID 57 (N): C 177.102 177.102 177.696 -0.594 RESID 57 (N): CA 54.773 54.773 55.862 -1.089 RESID 57 (N): CB 37.592 37.592 38.558 -0.966 RESID 57 (N): H 8.376 8.376 8.623 -0.247 RESID 58 (T): N 111.759 111.759 114.224 -2.465 RESID 58 (T): C 174.958 174.958 176.017 -1.059 RESID 58 (T): CA 63.640 63.640 64.857 -1.217 RESID 58 (T): CB 69.069 69.069 69.132 -0.063 RESID 58 (T): H 7.485 7.485 7.864 -0.379 RESID 59 (V): N 120.111 120.111 116.327 3.784 RESID 59 (V): C 175.994 175.994 176.251 -0.257 RESID 59 (V): CA 62.564 62.564 59.824 2.740 RESID 59 (V): CB 30.523 30.523 30.877 -0.354 RESID 59 (V): H 7.304 7.304 7.566 -0.262 RESID 60 (G): N 113.268 113.268 111.097 2.171 RESID 60 (G): C 174.472 174.472 175.223 -0.751 RESID 60 (G): CA 44.892 44.892 47.168 -2.276 RESID 60 (G): H 8.192 8.192 7.462 0.730 RESID 61 (G): N 108.982 108.982 107.910 1.072 RESID 61 (G): C 173.931 173.931 175.316 -1.385 RESID 61 (G): CA 44.891 44.891 45.850 -0.959 RESID 61 (G): H 8.208 8.208 8.252 -0.044 RESID 62 (H): N 119.366 119.366 122.202 -2.836 RESID 62 (H): CA 55.375 55.375 55.681 -0.306 RESID 62 (H): CB 28.338 28.338 27.781 0.557 RESID 62 (H): H 8.250 8.250 7.597 0.653 RESID 63 (Q): N 120.109 120.109 124.249 -4.140 RESID 63 (Q): C 178.616 178.616 177.551 1.065 RESID 63 (Q): CA 60.120 60.120 59.708 0.412 RESID 63 (Q): CB 27.520 27.520 28.908 -1.388 RESID 63 (Q): H 8.314 8.314 7.943 0.371 RESID 64 (A): N 122.074 122.074 121.176 0.898 RESID 64 (A): C 180.645 180.645 178.889 1.756 RESID 64 (A): CA 54.781 54.781 54.945 -0.164 RESID 64 (A): CB 16.830 16.830 18.075 -1.245 RESID 64 (A): H 8.641 8.641 8.706 -0.065 RESID 65 (A): N 122.037 122.037 120.795 1.242 RESID 65 (A): C 179.165 179.165 179.143 0.022 RESID 65 (A): CA 54.300 54.300 54.586 -0.286 RESID 65 (A): CB 17.403 17.403 18.148 -0.745 RESID 65 (A): H 7.947 7.947 7.845 0.102 RESID 66 (M): N 115.905 115.905 118.778 -2.873 RESID 66 (M): C 179.427 179.427 178.266 1.161 RESID 66 (M): CA 56.210 56.210 58.162 -1.952 RESID 66 (M): CB 29.680 29.680 31.998 -2.318 RESID 66 (M): H 8.328 8.328 8.505 -0.177 RESID 67 (Q): N 120.620 120.620 119.674 0.946 RESID 67 (Q): C 178.381 178.381 178.435 -0.054 RESID 67 (Q): CA 58.494 58.494 58.846 -0.352 RESID 67 (Q): CB 26.902 26.902 28.231 -1.329 RESID 67 (Q): H 8.177 8.177 8.199 -0.022 RESID 68 (M): N 119.708 119.708 118.648 1.060 RESID 68 (M): C 179.669 179.669 178.905 0.764 RESID 68 (M): CA 58.422 58.422 57.648 0.774 RESID 68 (M): CB 31.717 31.717 31.807 -0.090 RESID 68 (M): H 7.565 7.565 7.736 -0.171 RESID 69 (L): N 123.233 123.233 121.354 1.879 RESID 69 (L): C 178.454 178.454 178.255 0.199 RESID 69 (L): CA 58.509 58.509 58.691 -0.182 RESID 69 (L): CB 40.712 40.712 41.668 -0.956 RESID 69 (L): H 8.292 8.292 8.459 -0.167 RESID 70 (K): N 119.545 119.545 120.130 -0.585 RESID 70 (K): C 178.891 178.891 178.525 0.366 RESID 70 (K): CA 59.369 59.369 60.364 -0.995 RESID 70 (K): CB 30.800 30.800 32.176 -1.376 RESID 70 (K): H 8.309 8.309 8.313 -0.004 RESID 71 (E): N 119.052 119.052 118.240 0.812 RESID 71 (E): C 179.463 179.463 178.946 0.517 RESID 71 (E): CA 59.085 59.085 59.464 -0.379 RESID 71 (E): CB 28.395 28.395 29.443 -1.048 RESID 71 (E): H 8.167 8.167 7.890 0.277 RESID 72 (T): N 117.959 117.959 117.190 0.769 RESID 72 (T): C 175.916 175.916 176.580 -0.664 RESID 72 (T): CA 66.929 66.929 67.376 -0.447 RESID 72 (T): CB 68.245 68.245 68.759 -0.514 RESID 72 (T): H 7.798 7.798 7.723 0.075 RESID 73 (I): N 122.304 122.304 121.863 0.441 RESID 73 (I): C 176.862 176.862 177.363 -0.501 RESID 73 (I): CA 65.578 65.578 65.841 -0.263 RESID 73 (I): CB 37.005 37.005 37.799 -0.794 RESID 73 (I): H 8.264 8.264 8.559 -0.295 RESID 74 (N): N 116.969 116.969 118.234 -1.265 RESID 74 (N): C 178.642 178.642 177.362 1.280 RESID 74 (N): CA 55.608 55.608 56.841 -1.233 RESID 74 (N): CB 36.993 36.993 38.564 -1.571 RESID 74 (N): H 8.168 8.168 8.569 -0.401 RESID 75 (E): N 122.119 122.119 120.100 2.019 RESID 75 (E): C 179.549 179.549 178.972 0.577 RESID 75 (E): CA 58.922 58.922 59.071 -0.149 RESID 75 (E): CB 28.408 28.408 29.183 -0.775 RESID 75 (E): H 7.917 7.917 7.905 0.012 RESID 76 (E): N 120.864 120.864 118.986 1.878 RESID 76 (E): C 179.419 179.419 178.486 0.933 RESID 76 (E): CA 57.666 57.666 58.325 -0.659 RESID 76 (E): CB 26.090 26.090 28.372 -2.282 RESID 76 (E): H 8.093 8.093 8.169 -0.076 RESID 77 (A): N 124.313 124.313 121.445 2.868 RESID 77 (A): C 178.886 178.886 179.186 -0.300 RESID 77 (A): CA 54.409 54.409 54.982 -0.573 RESID 77 (A): CB 16.646 16.646 18.114 -1.468 RESID 77 (A): H 8.252 8.252 7.976 0.276 RESID 78 (A): N 119.677 119.677 120.606 -0.929 RESID 78 (A): C 181.363 181.363 179.376 1.987 RESID 78 (A): CA 54.216 54.216 54.725 -0.509 RESID 78 (A): CB 16.780 16.780 18.292 -1.512 RESID 78 (A): H 7.448 7.448 7.682 -0.234 RESID 79 (E): N 121.439 121.439 119.881 1.558 RESID 79 (E): C 178.435 178.435 178.091 0.344 RESID 79 (E): CA 58.108 58.108 58.411 -0.303 RESID 79 (E): CB 28.086 28.086 29.340 -1.254 RESID 79 (E): H 7.703 7.703 7.672 0.031 RESID 80 (W): N 121.542 121.542 122.014 -0.472 RESID 80 (W): C 179.638 179.638 178.069 1.569 RESID 80 (W): CA 61.332 61.332 60.767 0.565 RESID 80 (W): CB 28.839 28.839 29.688 -0.849 RESID 80 (W): H 8.403 8.403 8.763 -0.360 RESID 81 (D): N 120.032 120.032 117.918 2.114 RESID 81 (D): C 178.560 178.560 178.532 0.028 RESID 81 (D): CA 57.136 57.136 57.098 0.038 RESID 81 (D): CB 38.998 38.998 39.932 -0.934 RESID 81 (D): H 8.160 8.160 8.198 -0.038 RESID 82 (R): N 121.010 121.010 119.474 1.536 RESID 82 (R): C 178.218 178.218 178.234 -0.016 RESID 82 (R): CA 58.773 58.773 58.082 0.691 RESID 82 (R): CB 29.634 29.634 29.995 -0.361 RESID 82 (R): H 7.773 7.773 7.367 0.406 RESID 83 (L): N 117.073 117.073 119.050 -1.977 RESID 83 (L): C 176.303 176.303 176.509 -0.206 RESID 83 (L): CA 54.728 54.728 56.042 -1.314 RESID 83 (L): CB 41.595 41.595 42.633 -1.038 RESID 83 (L): H 7.524 7.524 7.846 -0.323 RESID 84 (H): N 117.332 117.332 116.212 1.120 RESID 84 (H): CA 52.667 52.667 52.635 0.032 RESID 84 (H): CB 26.492 26.492 29.177 -2.685 RESID 84 (H): H 7.605 7.605 7.871 -0.266 RESID 85 (P): C 177.121 177.121 176.924 0.197 RESID 85 (P): CA 62.693 62.693 62.748 -0.055 RESID 85 (P): CB 30.970 30.970 32.301 -1.331 RESID 86 (V): N 121.026 121.026 120.153 0.873 RESID 86 (V): C 176.285 176.285 175.340 0.945 RESID 86 (V): CA 61.702 61.702 62.299 -0.597 RESID 86 (V): CB 31.980 31.980 32.188 -0.208 RESID 86 (V): H 8.128 8.128 8.152 -0.024 RESID 87 (H): N 125.331 125.331 126.243 -0.912 RESID 87 (H): CA 55.413 55.413 55.714 -0.301 RESID 87 (H): CB 29.192 29.192 31.064 -1.873 RESID 87 (H): H 8.764 8.764 8.723 0.041 RESID 88 (A): N 127.669 127.669 129.374 -1.705 RESID 88 (A): C 177.486 177.486 177.740 -0.254 RESID 88 (A): CA 51.838 51.838 52.291 -0.453 RESID 88 (A): CB 18.382 18.382 19.069 -0.687 RESID 88 (A): H 8.390 8.390 8.383 0.007 RESID 89 (G): N 109.329 109.329 107.900 1.429 RESID 89 (G): C 171.236 171.236 172.711 -1.475 RESID 89 (G): CA 43.948 43.948 44.428 -0.480 RESID 89 (G): H 7.941 7.941 7.270 0.671 RESID 90 (P): C 176.958 176.958 176.118 0.840 RESID 90 (P): CA 62.511 62.511 62.782 -0.271 RESID 90 (P): CB 31.228 31.228 32.446 -1.218 RESID 91 (I): N 122.182 122.182 116.615 5.567 RESID 91 (I): C 175.783 175.783 175.800 -0.017 RESID 91 (I): CA 59.715 59.715 59.912 -0.197 RESID 91 (I): CB 37.690 37.690 39.011 -1.321 RESID 91 (I): H 8.241 8.241 7.970 0.271 RESID 92 (A): N 130.752 130.752 129.574 1.178 RESID 92 (A): C 175.049 175.049 177.238 -2.189 RESID 92 (A): CA 50.053 50.053 50.792 -0.739 RESID 92 (A): CB 17.025 17.025 18.318 -1.293 RESID 92 (A): H 8.263 8.263 8.673 -0.410 RESID 93 (P): C 178.175 178.175 177.090 1.085 RESID 93 (P): CA 63.531 63.531 64.194 -0.663 RESID 93 (P): CB 30.598 30.598 32.107 -1.509 RESID 94 (G): N 112.274 112.274 105.748 6.526 RESID 94 (G): C 174.269 174.269 173.917 0.352 RESID 94 (G): CA 44.950 44.950 44.654 0.296 RESID 94 (G): H 8.613 8.613 7.922 0.691 RESID 95 (Q): N 120.049 120.049 118.329 1.720 RESID 95 (Q): C 175.195 175.195 174.560 0.635 RESID 95 (Q): CA 54.181 54.181 54.840 -0.659 RESID 95 (Q): CB 28.964 28.964 31.371 -2.407 RESID 95 (Q): H 7.788 7.788 7.788 -0.000 RESID 96 (M): N 121.542 121.542 119.924 1.618 RESID 96 (M): C 176.075 176.075 175.290 0.785 RESID 96 (M): CA 54.302 54.302 54.026 0.276 RESID 96 (M): CB 33.487 33.487 34.503 -1.016 RESID 96 (M): H 8.414 8.414 8.362 0.052 RESID 97 (R): N 123.895 123.895 126.239 -2.344 RESID 97 (R): C 174.886 174.886 175.444 -0.558 RESID 97 (R): CA 54.851 54.851 56.041 -1.190 RESID 97 (R): CB 29.102 29.102 30.911 -1.809 RESID 97 (R): H 8.668 8.668 8.433 0.235 RESID 98 (E): N 123.454 123.454 123.278 0.176 RESID 98 (E): C 174.698 174.698 175.195 -0.497 RESID 98 (E): CA 53.934 53.934 54.023 -0.089 RESID 98 (E): CB 28.870 28.870 29.282 -0.412 RESID 98 (E): H 8.640 8.640 8.764 -0.124 RESID 99 (P): C 177.310 177.310 176.555 0.755 RESID 99 (P): CA 62.255 62.255 62.198 0.057 RESID 100 (R): N 122.249 122.249 120.858 1.391 RESID 100 (R): C 178.541 178.541 178.513 0.028 RESID 100 (R): CA 52.791 52.791 55.582 -2.791 RESID 100 (R): CB 29.651 29.651 32.199 -2.548 RESID 100 (R): H 9.705 9.705 8.566 1.139 RESID 101 (G): N 117.171 117.171 108.781 8.390 RESID 101 (G): C 176.082 176.082 176.146 -0.064 RESID 101 (G): CA 47.978 47.978 47.554 0.424 RESID 101 (G): H 11.576 11.576 9.327 2.249 RESID 102 (S): N 115.107 115.107 115.605 -0.498 RESID 102 (S): C 176.928 176.928 176.240 0.688 RESID 102 (S): CA 60.505 60.505 60.755 -0.249 RESID 102 (S): CB 61.273 61.273 62.609 -1.336 RESID 102 (S): H 9.200 9.200 8.583 0.617 RESID 103 (D): N 123.327 123.327 123.145 0.182 RESID 103 (D): C 179.792 179.792 178.057 1.735 RESID 103 (D): CA 56.436 56.436 57.155 -0.719 RESID 103 (D): CB 40.660 40.660 40.535 0.125 RESID 103 (D): H 7.313 7.313 7.405 -0.092 RESID 104 (I): N 126.089 126.089 119.027 7.062 RESID 104 (I): C 172.708 172.708 176.528 -3.820 RESID 104 (I): CA 65.268 65.268 64.035 1.233 RESID 104 (I): CB 35.733 35.733 37.462 -1.729 RESID 104 (I): H 7.376 7.376 7.477 -0.101 RESID 105 (A): N 112.574 112.574 118.255 -5.681 RESID 105 (A): C 177.245 177.245 177.578 -0.333 RESID 105 (A): CA 50.158 50.158 51.642 -1.484 RESID 105 (A): CB 17.583 17.583 19.141 -1.558 RESID 105 (A): H 6.905 6.905 7.564 -0.659 RESID 106 (G): N 102.545 102.545 106.399 -3.854 RESID 106 (G): C 173.806 173.806 176.008 -2.202 RESID 106 (G): CA 44.935 44.935 46.131 -1.196 RESID 106 (G): H 6.901 6.901 7.396 -0.495 RESID 107 (T): N 113.545 113.545 114.519 -0.974 RESID 107 (T): C 176.994 176.994 175.858 1.136 RESID 107 (T): CA 63.491 63.491 64.578 -1.087 RESID 107 (T): CB 68.163 68.163 68.735 -0.572 RESID 107 (T): H 8.167 8.167 7.882 0.285 RESID 108 (T): N 106.587 106.587 113.038 -6.451 RESID 108 (T): C 173.286 173.286 174.125 -0.839 RESID 108 (T): CA 60.644 60.644 61.669 -1.025 RESID 108 (T): CB 68.841 68.841 69.827 -0.986 RESID 108 (T): H 7.078 7.078 7.707 -0.629 RESID 109 (S): N 112.545 112.545 117.173 -4.628 RESID 109 (S): C 174.072 174.072 173.841 0.231 RESID 109 (S): CA 53.759 53.759 56.749 -2.990 RESID 109 (S): CB 65.925 65.925 65.877 0.048 RESID 109 (S): H 7.063 7.063 7.616 -0.553 RESID 110 (T): N 113.000 113.000 112.172 0.828 RESID 110 (T): C 175.876 175.876 175.814 0.062 RESID 110 (T): CA 59.109 59.109 59.797 -0.688 RESID 110 (T): CB 70.769 70.769 70.320 0.449 RESID 110 (T): H 8.787 8.787 8.062 0.725 RESID 111 (L): N 122.955 122.955 123.705 -0.750 RESID 111 (L): C 178.190 178.190 178.463 -0.273 RESID 111 (L): CA 57.509 57.509 58.069 -0.560 RESID 111 (L): CB 39.984 39.984 41.425 -1.441 RESID 111 (L): H 8.744 8.744 8.655 0.089 RESID 112 (Q): N 116.038 116.038 117.132 -1.094 RESID 112 (Q): C 179.694 179.694 178.404 1.290 RESID 112 (Q): CA 59.104 59.104 59.494 -0.390 RESID 112 (Q): CB 26.831 26.831 28.086 -1.255 RESID 112 (Q): H 8.087 8.087 8.641 -0.554 RESID 113 (E): N 121.141 121.141 120.069 1.072 RESID 113 (E): C 177.739 177.739 178.812 -1.073 RESID 113 (E): CA 58.363 58.363 59.077 -0.714 RESID 113 (E): CB 28.268 28.268 29.018 -0.750 RESID 113 (E): H 7.597 7.597 7.657 -0.060 RESID 114 (Q): N 118.191 118.191 119.349 -1.158 RESID 114 (Q): C 178.242 178.242 178.685 -0.443 RESID 114 (Q): CA 59.584 59.584 59.431 0.153 RESID 114 (Q): CB 26.944 26.944 29.011 -2.067 RESID 114 (Q): H 7.939 7.939 8.104 -0.165 RESID 115 (I): N 118.450 118.450 120.348 -1.898 RESID 115 (I): C 179.560 179.560 178.463 1.097 RESID 115 (I): CA 65.128 65.128 65.205 -0.077 RESID 115 (I): CB 37.374 37.374 37.731 -0.357 RESID 115 (I): H 8.568 8.568 8.732 -0.164 RESID 116 (G): N 111.333 111.333 108.520 2.813 RESID 116 (G): C 176.068 176.068 175.545 0.523 RESID 116 (G): CA 46.753 46.753 46.822 -0.069 RESID 116 (G): H 8.096 8.096 8.138 -0.042 RESID 117 (W): N 121.898 121.898 121.838 0.060 RESID 117 (W): C 178.922 178.922 178.571 0.351 RESID 117 (W): CA 61.621 61.621 59.238 2.383 RESID 117 (W): CB 26.857 26.857 29.580 -2.723 RESID 117 (W): H 8.209 8.209 7.762 0.447 RESID 118 (M): N 116.542 116.542 115.643 0.899 RESID 118 (M): C 177.388 177.388 177.381 0.007 RESID 118 (M): CA 59.236 59.236 59.079 0.157 RESID 118 (M): CB 33.926 33.926 32.960 0.966 RESID 118 (M): H 8.444 8.444 8.267 0.177 RESID 119 (T): N 105.059 105.059 109.178 -4.119 RESID 119 (T): C 173.698 173.698 174.187 -0.489 RESID 119 (T): CA 60.733 60.733 61.982 -1.249 RESID 119 (T): CB 69.513 69.513 68.995 0.518 RESID 119 (T): H 7.846 7.846 7.789 0.057 RESID 120 (H): N 123.771 123.771 122.866 0.905 RESID 120 (H): CA 56.833 56.833 56.539 0.294 RESID 120 (H): CB 28.064 28.064 31.042 -2.978 RESID 120 (H): H 7.164 7.164 7.768 -0.604 RESID 121 (N): N 119.903 119.903 119.862 0.041 RESID 121 (N): C 172.676 172.676 173.250 -0.574 RESID 121 (N): CA 48.856 48.856 50.391 -1.534 RESID 121 (N): CB 39.097 39.097 38.389 0.708 RESID 121 (N): H 7.343 7.343 7.395 -0.052 RESID 123 (P): C 177.534 177.534 176.359 1.175 RESID 123 (P): CA 63.741 63.741 62.837 0.904 RESID 123 (P): CB 31.775 31.775 32.152 -0.377 RESID 124 (I): N 122.849 122.849 121.987 0.862 RESID 124 (I): C 176.283 176.283 174.808 1.475 RESID 124 (I): CA 58.730 58.730 57.194 1.536 RESID 124 (I): CB 37.233 37.233 37.907 -0.674 RESID 124 (I): H 8.169 8.169 8.642 -0.473 RESID 125 (P): C 176.868 176.868 177.379 -0.511 RESID 125 (P): CA 62.385 62.385 62.267 0.118 RESID 125 (P): CB 27.782 27.782 29.640 -1.858 RESID 126 (V): N 116.294 116.294 117.020 -0.726 RESID 126 (V): C 176.590 176.590 177.031 -0.441 RESID 126 (V): CA 65.363 65.363 65.685 -0.322 RESID 126 (V): CB 29.835 29.835 30.818 -0.983 RESID 126 (V): H 8.970 8.970 7.985 0.985 RESID 127 (G): N 106.447 106.447 108.514 -2.067 RESID 127 (G): C 174.703 174.703 175.828 -1.125 RESID 127 (G): CA 46.749 46.749 47.272 -0.523 RESID 127 (G): H 7.652 7.652 8.626 -0.974 RESID 128 (E): N 121.623 121.623 121.920 -0.297 RESID 128 (E): C 179.564 179.564 179.022 0.542 RESID 128 (E): CA 57.803 57.803 59.004 -1.201 RESID 128 (E): CB 28.431 28.431 29.155 -0.724 RESID 128 (E): H 7.487 7.487 7.531 -0.044 RESID 129 (I): N 121.512 121.512 120.364 1.148 RESID 129 (I): C 176.160 176.160 177.323 -1.163 RESID 129 (I): CA 64.812 64.812 64.987 -0.175 RESID 129 (I): CB 37.048 37.048 37.519 -0.471 RESID 129 (I): H 7.989 7.989 8.034 -0.045 RESID 130 (Y): N 117.173 117.173 119.426 -2.253 RESID 130 (Y): C 178.253 178.253 177.094 1.159 RESID 130 (Y): CA 55.781 55.781 59.797 -4.016 RESID 130 (Y): CB 35.821 35.821 37.803 -1.982 RESID 130 (Y): H 7.165 7.165 7.638 -0.473 RESID 131 (K): N 116.783 116.783 119.451 -2.668 RESID 131 (K): C 177.704 177.704 178.577 -0.873 RESID 131 (K): CA 59.987 59.987 59.749 0.238 RESID 131 (K): CB 31.065 31.065 32.177 -1.112 RESID 131 (K): H 7.893 7.893 7.823 0.070 RESID 132 (R): N 118.109 118.109 119.679 -1.570 RESID 132 (R): C 179.163 179.163 178.760 0.403 RESID 132 (R): CA 59.443 59.443 59.614 -0.171 RESID 132 (R): CB 28.311 28.311 29.973 -1.662 RESID 132 (R): H 7.444 7.444 7.784 -0.340 RESID 133 (W): N 122.208 122.208 118.528 3.680 RESID 133 (W): C 178.412 178.412 178.932 -0.520 RESID 133 (W): CA 57.982 57.982 58.850 -0.868 RESID 133 (W): CB 28.473 28.473 28.607 -0.134 RESID 133 (W): H 7.848 7.848 7.542 0.306 RESID 134 (I): N 119.377 119.377 120.015 -0.638 RESID 134 (I): C 178.229 178.229 178.278 -0.049 RESID 134 (I): CA 64.967 64.967 65.802 -0.835 RESID 134 (I): CB 36.899 36.899 37.476 -0.577 RESID 134 (I): H 8.366 8.366 7.924 0.442 RESID 135 (I): N 121.583 121.583 120.148 1.435 RESID 135 (I): C 178.458 178.458 178.102 0.356 RESID 135 (I): CA 65.759 65.759 65.554 0.205 RESID 135 (I): CB 36.560 36.560 37.613 -1.053 RESID 135 (I): H 8.721 8.721 8.146 0.575 RESID 136 (L): N 122.910 122.910 120.127 2.783 RESID 136 (L): C 180.667 180.667 179.497 1.170 RESID 136 (L): CA 58.390 58.390 58.211 0.179 RESID 136 (L): CB 40.278 40.278 40.566 -0.288 RESID 136 (L): H 8.195 8.195 8.327 -0.132 RESID 137 (G): N 108.295 108.295 107.150 1.145 RESID 137 (G): C 175.559 175.559 176.426 -0.867 RESID 137 (G): CA 47.061 47.061 47.133 -0.072 RESID 137 (G): H 8.105 8.105 8.028 0.077 RESID 138 (L): N 123.082 123.082 122.568 0.514 RESID 138 (L): C 178.850 178.850 178.621 0.229 RESID 138 (L): CA 57.568 57.568 57.752 -0.184 RESID 138 (L): CB 40.986 40.986 41.606 -0.620 RESID 138 (L): H 9.333 9.333 8.333 1.000 RESID 139 (N): N 117.938 117.938 117.659 0.279 RESID 139 (N): C 177.742 177.742 177.357 0.385 RESID 139 (N): CA 56.583 56.583 56.567 0.016 RESID 139 (N): CB 38.574 38.574 38.375 0.199 RESID 139 (N): H 8.607 8.607 8.334 0.273 RESID 140 (K): N 119.634 119.634 120.512 -0.878 RESID 140 (K): C 178.941 178.941 179.063 -0.122 RESID 140 (K): CA 59.532 59.532 58.502 1.030 RESID 140 (K): CB 31.590 31.590 32.020 -0.430 RESID 140 (K): H 7.489 7.489 7.570 -0.081 RESID 141 (I): N 120.495 120.495 119.908 0.587 RESID 141 (I): C 178.242 178.242 177.649 0.593 RESID 141 (I): CA 64.715 64.715 65.477 -0.762 RESID 141 (I): CB 37.361 37.361 38.121 -0.760 RESID 141 (I): H 7.820 7.820 7.805 0.015 RESID 142 (V): N 118.963 118.963 118.206 0.757 RESID 142 (V): C 178.837 178.837 177.649 1.188 RESID 142 (V): CA 65.102 65.102 65.896 -0.794 RESID 142 (V): CB 30.802 30.802 31.693 -0.891 RESID 142 (V): H 8.420 8.420 8.263 0.157 RESID 143 (R): N 118.110 118.110 118.851 -0.741 RESID 143 (R): C 177.905 177.905 178.661 -0.756 RESID 143 (R): CA 58.020 58.020 58.971 -0.951 RESID 143 (R): CB 29.103 29.103 30.279 -1.176 RESID 143 (R): H 7.513 7.513 7.958 -0.445 RESID 144 (M): N 118.063 118.063 117.168 0.895 RESID 144 (M): CA 57.002 57.002 57.344 -0.343 RESID 144 (M): CB 31.937 31.937 32.484 -0.547 RESID 144 (M): H 7.708 7.708 7.756 -0.048 RESID 150 (I): C 175.950 175.950 177.785 -1.835 RESID 150 (I): CA 54.937 54.937 63.034 -8.097 RESID 151 (L): N 121.739 121.739 121.470 0.269 RESID 151 (L): C 179.081 179.081 177.545 1.536 RESID 151 (L): CA 57.887 57.887 57.432 0.455 RESID 151 (L): CB 40.276 40.276 42.042 -1.766 RESID 151 (L): H 8.088 8.088 7.961 0.127 RESID 152 (D): N 116.919 116.919 115.800 1.119 RESID 152 (D): CA 54.733 54.733 53.411 1.322 RESID 152 (D): CB 37.577 37.577 41.643 -4.066 RESID 152 (D): H 8.280 8.280 8.145 0.135 RESID 154 (R): C 175.767 175.767 175.345 0.422 RESID 154 (R): CA 53.765 53.765 53.397 0.368 RESID 154 (R): CB 31.828 31.828 32.215 -0.387 RESID 155 (Q): N 127.597 127.597 124.262 3.335 RESID 155 (Q): C 177.138 177.138 175.273 1.865 RESID 155 (Q): CA 55.402 55.402 55.775 -0.373 RESID 155 (Q): CB 26.369 26.369 29.250 -2.881 RESID 155 (Q): H 7.702 7.702 7.613 0.089 RESID 156 (G): N 116.971 116.971 112.757 4.214 RESID 156 (G): C 173.487 173.487 175.035 -1.548 RESID 156 (G): CA 44.620 44.620 43.042 1.578 RESID 156 (G): H 9.766 9.766 8.484 1.282 RESID 157 (P): C 177.024 177.024 177.053 -0.029 RESID 157 (P): CA 65.236 65.236 64.630 0.606 RESID 158 (K): N 115.398 115.398 114.680 0.718 RESID 158 (K): C 175.647 175.647 175.896 -0.249 RESID 158 (K): CA 53.552 53.552 54.721 -1.169 RESID 158 (K): CB 31.288 31.288 32.596 -1.308 RESID 158 (K): H 8.449 8.449 7.931 0.518 RESID 159 (E): N 126.015 126.015 123.507 2.508 RESID 159 (E): C 174.613 174.613 174.900 -0.287 RESID 159 (E): CA 53.094 53.094 53.583 -0.489 RESID 159 (E): CB 30.960 30.960 30.255 0.705 RESID 159 (E): H 6.965 6.965 7.572 -0.607 RESID 160 (P): C 177.549 177.549 177.082 0.467 RESID 160 (P): CA 62.981 62.981 63.160 -0.179 RESID 160 (P): CB 31.569 31.569 32.134 -0.565 RESID 161 (F): N 128.330 128.330 124.839 3.491 RESID 161 (F): C 176.802 176.802 176.886 -0.084 RESID 161 (F): CA 62.509 62.509 62.439 0.070 RESID 161 (F): CB 38.425 38.425 39.757 -1.332 RESID 161 (F): H 9.365 9.365 9.159 0.206 RESID 162 (R): N 115.935 115.935 117.475 -1.540 RESID 162 (R): C 177.306 177.306 177.223 0.083 RESID 162 (R): CA 59.309 59.309 59.193 0.116 RESID 162 (R): CB 28.973 28.973 29.000 -0.027 RESID 162 (R): H 8.955 8.955 8.466 0.489 RESID 163 (D): N 119.341 119.341 120.817 -1.476 RESID 163 (D): C 178.200 178.200 178.021 0.179 RESID 163 (D): CA 56.673 56.673 56.873 -0.200 RESID 163 (D): CB 39.404 39.404 40.672 -1.268 RESID 163 (D): H 6.915 6.915 7.756 -0.841 RESID 164 (Y): N 124.517 124.517 122.000 2.517 RESID 164 (Y): C 176.010 176.010 176.929 -0.919 RESID 164 (Y): CA 59.022 59.022 61.139 -2.117 RESID 164 (Y): CB 37.334 37.334 38.221 -0.888 RESID 164 (Y): H 7.449 7.449 7.624 -0.175 RESID 165 (V): N 120.308 120.308 118.637 1.671 RESID 165 (V): C 177.809 177.809 178.222 -0.413 RESID 165 (V): CA 66.119 66.119 67.004 -0.884 RESID 165 (V): CB 30.516 30.516 30.458 0.058 RESID 165 (V): H 8.233 8.233 8.018 0.215 RESID 166 (D): N 118.556 118.556 119.839 -1.283 RESID 166 (D): C 178.967 178.967 179.033 -0.066 RESID 166 (D): CA 57.397 57.397 57.554 -0.157 RESID 166 (D): CB 40.402 40.402 40.159 0.243 RESID 166 (D): H 7.477 7.477 7.851 -0.374 RESID 167 (R): N 119.305 119.305 119.532 -0.227 RESID 167 (R): C 179.130 179.130 178.774 0.356 RESID 167 (R): CA 59.632 59.632 59.543 0.089 RESID 167 (R): CB 29.301 29.301 30.259 -0.958 RESID 167 (R): H 7.763 7.763 7.950 -0.187 RESID 168 (F): N 124.615 124.615 121.903 2.712 RESID 168 (F): CA 61.879 61.879 61.500 0.379 RESID 168 (F): H 8.964 8.964 8.600 0.364 RESID 193 (N): C 175.073 175.073 173.923 1.150 RESID 193 (N): CA 52.412 52.412 52.914 -0.502 RESID 193 (N): CB 37.527 37.527 39.495 -1.968 RESID 194 (A): N 124.930 124.930 122.319 2.611 RESID 194 (A): C 175.707 175.707 176.024 -0.317 RESID 194 (A): CA 51.299 51.299 51.980 -0.681 RESID 194 (A): CB 17.885 17.885 19.659 -1.774 RESID 194 (A): H 7.170 7.170 7.449 -0.279 RESID 195 (N): N 119.594 119.594 117.885 1.709 RESID 195 (N): C 172.979 172.979 175.358 -2.379 RESID 195 (N): CA 50.967 50.967 52.118 -1.151 RESID 195 (N): CB 34.808 34.808 37.921 -3.113 RESID 195 (N): H 8.983 8.983 8.238 0.745 RESID 196 (P): C 178.957 178.957 178.173 0.784 RESID 196 (P): CA 66.313 66.313 66.000 0.313 RESID 196 (P): CB 31.188 31.188 31.794 -0.606 RESID 197 (D): N 115.874 115.874 116.997 -1.123 RESID 197 (D): C 179.114 179.114 177.995 1.119 RESID 197 (D): CA 56.882 56.882 56.496 0.386 RESID 197 (D): CB 40.320 40.320 40.599 -0.279 RESID 197 (D): H 7.625 7.625 9.508 -1.883 RESID 198 (C): N 116.924 116.924 119.342 -2.418 RESID 198 (C): C 176.465 176.465 175.932 0.533 RESID 198 (C): CA 63.169 63.169 60.600 2.569 RESID 198 (C): CB 27.167 27.167 28.034 -0.867 RESID 198 (C): H 8.464 8.464 7.732 0.732 RESID 199 (K): N 122.133 122.133 120.620 1.513 RESID 199 (K): C 178.115 178.115 178.542 -0.427 RESID 199 (K): CA 60.964 60.964 60.148 0.817 RESID 199 (K): CB 31.361 31.361 32.166 -0.805 RESID 199 (K): H 9.412 9.412 8.454 0.958 RESID 200 (T): N 113.262 113.262 115.144 -1.882 RESID 200 (T): C 176.415 176.415 176.425 -0.010 RESID 200 (T): CA 66.219 66.219 66.422 -0.203 RESID 200 (T): CB 68.297 68.297 68.589 -0.292 RESID 200 (T): H 7.494 7.494 7.595 -0.101 RESID 201 (I): N 122.732 122.732 120.523 2.209 RESID 201 (I): C 178.415 178.415 178.518 -0.103 RESID 201 (I): CA 63.967 63.967 62.783 1.183 RESID 201 (I): CB 37.242 37.242 37.091 0.151 RESID 201 (I): H 6.728 6.728 7.139 -0.411 RESID 202 (L): N 119.251 119.251 120.433 -1.182 RESID 202 (L): C 180.658 180.658 179.219 1.439 RESID 202 (L): CA 57.064 57.064 57.869 -0.805 RESID 202 (L): CB 40.987 40.987 41.331 -0.344 RESID 202 (L): H 8.385 8.385 8.558 -0.173 RESID 203 (K): N 119.240 119.240 118.897 0.343 RESID 203 (K): C 178.347 178.347 176.871 1.476 RESID 203 (K): CA 58.297 58.297 57.705 0.592 RESID 203 (K): CB 30.704 30.704 32.384 -1.680 RESID 203 (K): H 8.395 8.395 8.454 -0.059 RESID 204 (A): N 120.584 120.584 121.229 -0.645 RESID 204 (A): C 178.811 178.811 177.585 1.226 RESID 204 (A): CA 52.939 52.939 51.822 1.117 RESID 204 (A): CB 17.462 17.462 19.317 -1.855 RESID 204 (A): H 7.115 7.115 7.389 -0.274 RESID 205 (L): N 118.684 118.684 120.000 -1.316 RESID 205 (L): C 178.468 178.468 177.800 0.668 RESID 205 (L): CA 55.890 55.890 54.056 1.833 RESID 205 (L): CB 41.404 41.404 42.718 -1.314 RESID 205 (L): H 7.352 7.352 7.189 0.163 RESID 206 (G): N 104.984 104.984 107.556 -2.572 RESID 206 (G): C 171.732 171.732 174.597 -2.865 RESID 206 (G): CA 43.912 43.912 44.192 -0.280 RESID 206 (G): H 7.381 7.381 8.421 -1.040 RESID 207 (P): C 178.227 178.227 177.649 0.578 RESID 207 (P): CA 63.017 63.017 63.830 -0.813 RESID 207 (P): CB 30.945 30.945 32.039 -1.094 RESID 208 (G): N 110.320 110.320 106.474 3.846 RESID 208 (G): C 174.622 174.622 173.531 1.091 RESID 208 (G): CA 44.911 44.911 44.424 0.487 RESID 208 (G): H 8.686 8.686 8.290 0.396 RESID 209 (A): N 123.707 123.707 126.441 -2.734 RESID 209 (A): C 177.737 177.737 177.715 0.022 RESID 209 (A): CA 52.003 52.003 52.367 -0.364 RESID 209 (A): CB 18.744 18.744 19.359 -0.615 RESID 209 (A): H 7.150 7.150 7.807 -0.657 RESID 210 (T): N 113.619 113.619 115.102 -1.483 RESID 210 (T): C 175.876 175.876 176.051 -0.175 RESID 210 (T): CA 60.024 60.024 61.249 -1.225 RESID 210 (T): CB 70.901 70.901 70.686 0.215 RESID 210 (T): H 8.527 8.527 8.190 0.337 RESID 211 (L): N 122.955 122.955 124.548 -1.593 RESID 211 (L): C 179.156 179.156 179.171 -0.015 RESID 211 (L): CA 57.708 57.708 59.163 -1.456 RESID 211 (L): CB 40.105 40.105 41.499 -1.394 RESID 211 (L): H 8.744 8.744 8.678 0.066 RESID 212 (E): N 117.895 117.895 118.753 -0.858 RESID 212 (E): C 179.562 179.562 178.883 0.679 RESID 212 (E): CA 59.890 59.890 59.865 0.025 RESID 212 (E): CB 28.175 28.175 29.150 -0.975 RESID 212 (E): H 8.475 8.475 8.785 -0.310 RESID 213 (E): N 120.952 120.952 120.036 0.916 RESID 213 (E): C 180.145 180.145 178.832 1.313 RESID 213 (E): CA 58.972 58.972 59.246 -0.274 RESID 213 (E): CB 28.702 28.702 29.496 -0.794 RESID 213 (E): H 7.697 7.697 7.552 0.145 RESID 214 (M): N 120.336 120.336 119.009 1.327 RESID 214 (M): C 177.479 177.479 178.483 -1.004 RESID 214 (M): CA 59.799 59.799 59.680 0.119 RESID 214 (M): CB 32.189 32.189 32.643 -0.454 RESID 214 (M): H 8.425 8.425 8.415 0.010 RESID 215 (M): N 117.288 117.288 119.312 -2.024 RESID 215 (M): C 179.727 179.727 178.171 1.556 RESID 215 (M): CA 58.940 58.940 58.552 0.388 RESID 215 (M): CB 31.779 31.779 32.109 -0.330 RESID 215 (M): H 8.724 8.724 8.396 0.328 RESID 216 (T): N 117.071 117.071 115.131 1.940 RESID 216 (T): C 176.723 176.723 177.228 -0.505 RESID 216 (T): CA 66.075 66.075 66.664 -0.589 RESID 216 (T): CB 68.086 68.086 68.653 -0.567 RESID 216 (T): H 8.249 8.249 8.001 0.248 RESID 217 (A): N 123.326 123.326 124.609 -1.283 RESID 217 (A): C 179.598 179.598 178.577 1.021 RESID 217 (A): CA 54.428 54.428 54.424 0.004 RESID 217 (A): CB 18.026 18.026 18.553 -0.527 RESID 217 (A): H 7.888 7.888 8.181 -0.293 RESID 218 (C): N 111.345 111.345 116.304 -4.959 RESID 218 (C): C 175.569 175.569 173.996 1.573 RESID 218 (C): CA 59.945 59.945 58.063 1.882 RESID 218 (C): CB 27.627 27.627 28.280 -0.653 RESID 218 (C): H 7.323 7.323 7.661 -0.338 RESID 219 (Q): N 122.489 122.489 121.479 1.010 RESID 219 (Q): C 176.515 176.515 176.306 0.209 RESID 219 (Q): CA 57.867 57.867 57.281 0.586 RESID 219 (Q): CB 27.685 27.685 28.925 -1.240 RESID 219 (Q): H 7.449 7.449 7.412 0.037 RESID 220 (G): N 109.961 109.961 114.095 -4.134 RESID 220 (G): C 174.537 174.537 174.071 0.466 RESID 220 (G): CA 44.908 44.908 45.459 -0.551 RESID 220 (G): H 8.537 8.537 8.712 -0.175 N HA C CA CB H RESID 3 (V): 0.275 ----- 0.072 -0.659 -1.276 -0.049 RESID 4 (Q): 0.639 ----- 0.549 -0.001 -0.704 -0.168 RESID 5 (N): 1.284 ----- -0.153 -3.258 -0.976 -0.035 RESID 6 (L): -3.269 ----- 0.594 -0.266 -0.390 -0.603 RESID 7 (Q): -0.031 ----- -0.086 0.145 -0.576 -0.500 RESID 8 (G): 2.403 ----- 0.286 -0.038 ----- 0.303 RESID 9 (Q): 0.997 ----- -0.659 -1.524 -0.673 -0.149 RESID 10 (M): -1.038 ----- 0.185 -0.767 -0.512 -0.167 RESID 11 (V): 2.664 ----- -0.230 0.200 -0.509 0.072 RESID 12 (H): -0.318 ----- ----- 0.763 0.779 0.167 RESID 13 (Q): -0.768 ----- -0.332 -0.596 0.555 0.039 RESID 14 (A): -2.635 ----- 0.009 -0.594 -1.559 -0.219 RESID 15 (I): -0.383 ----- -2.150 0.176 0.395 -0.285 RESID 16 (S): 1.225 ----- 0.018 -1.287 -1.292 0.166 RESID 17 (P): ----- ----- 0.977 -0.157 -0.610 ----- RESID 18 (R): 0.237 ----- 1.023 0.048 -0.349 0.122 RESID 19 (T): 3.952 ----- -0.810 -0.012 -0.536 0.313 RESID 20 (L): -1.363 ----- -0.997 -0.193 -1.134 -0.617 RESID 21 (N): -1.321 ----- -0.184 -0.334 -0.151 0.179 RESID 22 (A): -1.209 ----- ----- -0.688 -0.771 -0.330 RESID 23 (W): ----- ----- -2.114 -2.115 ----- ----- RESID 24 (V): 4.056 ----- 0.771 0.679 -0.564 0.165 RESID 25 (K): -3.517 ----- 0.044 -0.855 -1.805 0.135 RESID 26 (V): ----- ----- -0.496 -1.062 ----- ----- RESID 27 (V): 1.609 ----- 1.321 -0.753 ----- -0.099 RESID 28 (E): 0.730 ----- -0.756 -0.510 -0.539 0.561 RESID 29 (E): -2.156 ----- -0.189 -0.016 -0.434 -0.006 RESID 30 (K): -3.710 ----- 1.071 0.749 1.224 0.038 RESID 31 (A): 0.435 ----- -2.858 -1.744 -2.027 0.509 RESID 32 (F): -2.970 ----- 0.106 1.589 -1.430 -0.936 RESID 33 (S): -2.517 ----- -1.264 0.588 -1.568 -0.419 RESID 34 (P): ----- ----- 0.463 0.559 -0.931 ----- RESID 35 (E): -1.679 ----- -0.819 -0.427 -0.411 0.864 RESID 36 (V): -2.213 ----- -0.862 -1.773 -0.820 0.298 RESID 37 (I): -0.732 ----- 0.483 0.053 -1.475 -0.095 RESID 38 (P): ----- ----- 1.178 -0.986 -1.954 ----- RESID 39 (M): -0.669 ----- -0.974 0.091 -0.579 -0.550 RESID 40 (F): 0.045 ----- 1.575 -0.064 -1.418 -0.156 RESID 41 (S): -0.370 ----- -0.873 0.314 ----- 0.159 RESID 42 (A): -3.164 ----- 0.192 -0.458 -1.154 0.100 RESID 43 (L): ----- ----- -1.850 -1.265 ----- ----- RESID 44 (S): -2.549 ----- 1.102 -0.969 0.089 -0.499 RESID 45 (E): 4.719 ----- 0.888 0.513 -0.660 -0.102 RESID 46 (G): 4.228 ----- 0.122 0.311 ----- 0.306 RESID 47 (A): -4.489 ----- 1.244 0.645 -0.149 -0.056 RESID 48 (T): -6.344 ----- -0.135 -0.227 0.331 0.721 RESID 49 (P): ----- ----- -1.567 0.420 -1.957 ----- RESID 50 (Q): -0.829 ----- 1.042 0.612 0.012 -0.042 RESID 51 (D): 0.109 ----- -0.903 0.011 0.136 0.183 RESID 52 (L): 0.893 ----- -0.082 -0.638 -2.474 -0.315 RESID 53 (N): 1.102 ----- 0.835 -0.103 -2.142 0.213 RESID 54 (T): 5.293 ----- -0.077 0.591 -1.277 0.375 RESID 55 (M): -0.202 ----- 0.608 1.894 0.240 -0.037 RESID 56 (L): 1.698 ----- -0.774 0.118 -1.182 0.452 RESID 57 (N): -1.349 ----- -0.594 -1.089 -0.966 -0.247 RESID 58 (T): -2.465 ----- -1.059 -1.217 -0.063 -0.379 RESID 59 (V): 3.784 ----- -0.257 2.740 -0.354 -0.262 RESID 60 (G): 2.171 ----- -0.751 -2.276 ----- 0.730 RESID 61 (G): 1.072 ----- -1.385 -0.959 ----- -0.044 RESID 62 (H): -2.836 ----- ----- -0.306 0.557 0.653 RESID 63 (Q): -4.140 ----- 1.065 0.412 -1.388 0.371 RESID 64 (A): 0.898 ----- 1.756 -0.164 -1.245 -0.065 RESID 65 (A): 1.242 ----- 0.022 -0.286 -0.745 0.102 RESID 66 (M): -2.873 ----- 1.161 -1.952 -2.318 -0.177 RESID 67 (Q): 0.946 ----- -0.054 -0.352 -1.329 -0.022 RESID 68 (M): 1.060 ----- 0.764 0.774 -0.090 -0.171 RESID 69 (L): 1.879 ----- 0.199 -0.182 -0.956 -0.167 RESID 70 (K): -0.585 ----- 0.366 -0.995 -1.376 -0.004 RESID 71 (E): 0.812 ----- 0.517 -0.379 -1.048 0.277 RESID 72 (T): 0.769 ----- -0.664 -0.447 -0.514 0.075 RESID 73 (I): 0.441 ----- -0.501 -0.263 -0.794 -0.295 RESID 74 (N): -1.265 ----- 1.280 -1.233 -1.571 -0.401 RESID 75 (E): 2.019 ----- 0.577 -0.149 -0.775 0.012 RESID 76 (E): 1.878 ----- 0.933 -0.659 -2.282 -0.076 RESID 77 (A): 2.868 ----- -0.300 -0.573 -1.468 0.276 RESID 78 (A): -0.929 ----- 1.987 -0.509 -1.512 -0.234 RESID 79 (E): 1.558 ----- 0.344 -0.303 -1.254 0.031 RESID 80 (W): -0.472 ----- 1.569 0.565 -0.849 -0.360 RESID 81 (D): 2.114 ----- 0.028 0.038 -0.934 -0.038 RESID 82 (R): 1.536 ----- -0.016 0.691 -0.361 0.406 RESID 83 (L): -1.977 ----- -0.206 -1.314 -1.038 -0.323 RESID 84 (H): 1.120 ----- ----- 0.032 -2.685 -0.266 RESID 85 (P): ----- ----- 0.197 -0.055 -1.331 ----- RESID 86 (V): 0.873 ----- 0.945 -0.597 -0.208 -0.024 RESID 87 (H): -0.912 ----- ----- -0.301 -1.873 0.041 RESID 88 (A): -1.705 ----- -0.254 -0.453 -0.687 0.007 RESID 89 (G): 1.429 ----- -1.475 -0.480 ----- 0.671 RESID 90 (P): ----- ----- 0.840 -0.271 -1.218 ----- RESID 91 (I): 5.567 ----- -0.017 -0.197 -1.321 0.271 RESID 92 (A): 1.178 ----- -2.189 -0.739 -1.293 -0.410 RESID 93 (P): ----- ----- 1.085 -0.663 -1.509 ----- RESID 94 (G): 6.526 ----- 0.352 0.296 ----- 0.691 RESID 95 (Q): 1.720 ----- 0.635 -0.659 -2.407 -0.000 RESID 96 (M): 1.618 ----- 0.785 0.276 -1.016 0.052 RESID 97 (R): -2.344 ----- -0.558 -1.190 -1.809 0.235 RESID 98 (E): 0.176 ----- -0.497 -0.089 -0.412 -0.124 RESID 99 (P): ----- ----- 0.755 0.057 ----- ----- RESID 100 (R): 1.391 ----- 0.028 -2.791 -2.548 1.139 RESID 101 (G): 8.390 ----- -0.064 0.424 ----- 2.249 RESID 102 (S): -0.498 ----- 0.688 -0.249 -1.336 0.617 RESID 103 (D): 0.182 ----- 1.735 -0.719 0.125 -0.092 RESID 104 (I): 7.062 ----- -3.820 1.233 -1.729 -0.101 RESID 105 (A): -5.681 ----- -0.333 -1.484 -1.558 -0.659 RESID 106 (G): -3.854 ----- -2.202 -1.196 ----- -0.495 RESID 107 (T): -0.974 ----- 1.136 -1.087 -0.572 0.285 RESID 108 (T): -6.451 ----- -0.839 -1.025 -0.986 -0.629 RESID 109 (S): -4.628 ----- 0.231 -2.990 0.048 -0.553 RESID 110 (T): 0.828 ----- 0.062 -0.688 0.449 0.725 RESID 111 (L): -0.750 ----- -0.273 -0.560 -1.441 0.089 RESID 112 (Q): -1.094 ----- 1.290 -0.390 -1.255 -0.554 RESID 113 (E): 1.072 ----- -1.073 -0.714 -0.750 -0.060 RESID 114 (Q): -1.158 ----- -0.443 0.153 -2.067 -0.165 RESID 115 (I): -1.898 ----- 1.097 -0.077 -0.357 -0.164 RESID 116 (G): 2.813 ----- 0.523 -0.069 ----- -0.042 RESID 117 (W): 0.060 ----- 0.351 2.383 -2.723 0.447 RESID 118 (M): 0.899 ----- 0.007 0.157 0.966 0.177 RESID 119 (T): -4.119 ----- -0.489 -1.249 0.518 0.057 RESID 120 (H): 0.905 ----- ----- 0.294 -2.978 -0.604 RESID 121 (N): 0.041 ----- -0.574 -1.534 0.708 -0.052 RESID 123 (P): ----- ----- 1.175 0.904 -0.377 ----- RESID 124 (I): 0.862 ----- 1.475 1.536 -0.674 -0.473 RESID 125 (P): ----- ----- -0.511 0.118 -1.858 ----- RESID 126 (V): -0.726 ----- -0.441 -0.322 -0.983 0.985 RESID 127 (G): -2.067 ----- -1.125 -0.523 ----- -0.974 RESID 128 (E): -0.297 ----- 0.542 -1.201 -0.724 -0.044 RESID 129 (I): 1.148 ----- -1.163 -0.175 -0.471 -0.045 RESID 130 (Y): -2.253 ----- 1.159 -4.016 -1.982 -0.473 RESID 131 (K): -2.668 ----- -0.873 0.238 -1.112 0.070 RESID 132 (R): -1.570 ----- 0.403 -0.171 -1.662 -0.340 RESID 133 (W): 3.680 ----- -0.520 -0.868 -0.134 0.306 RESID 134 (I): -0.638 ----- -0.049 -0.835 -0.577 0.442 RESID 135 (I): 1.435 ----- 0.356 0.205 -1.053 0.575 RESID 136 (L): 2.783 ----- 1.170 0.179 -0.288 -0.132 RESID 137 (G): 1.145 ----- -0.867 -0.072 ----- 0.077 RESID 138 (L): 0.514 ----- 0.229 -0.184 -0.620 1.000 RESID 139 (N): 0.279 ----- 0.385 0.016 0.199 0.273 RESID 140 (K): -0.878 ----- -0.122 1.030 -0.430 -0.081 RESID 141 (I): 0.587 ----- 0.593 -0.762 -0.760 0.015 RESID 142 (V): 0.757 ----- 1.188 -0.794 -0.891 0.157 RESID 143 (R): -0.741 ----- -0.756 -0.951 -1.176 -0.445 RESID 144 (M): 0.895 ----- ----- -0.343 -0.547 -0.048 RESID 150 (I): ----- ----- -1.835 -8.097 ----- ----- RESID 151 (L): 0.269 ----- 1.536 0.455 -1.766 0.127 RESID 152 (D): 1.119 ----- ----- 1.322 -4.066 0.135 RESID 154 (R): ----- ----- 0.422 0.368 -0.387 ----- RESID 155 (Q): 3.335 ----- 1.865 -0.373 -2.881 0.089 RESID 156 (G): 4.214 ----- -1.548 1.578 ----- 1.282 RESID 157 (P): ----- ----- -0.029 0.606 ----- ----- RESID 158 (K): 0.718 ----- -0.249 -1.169 -1.308 0.518 RESID 159 (E): 2.508 ----- -0.287 -0.489 0.705 -0.607 RESID 160 (P): ----- ----- 0.467 -0.179 -0.565 ----- RESID 161 (F): 3.491 ----- -0.084 0.070 -1.332 0.206 RESID 162 (R): -1.540 ----- 0.083 0.116 -0.027 0.489 RESID 163 (D): -1.476 ----- 0.179 -0.200 -1.268 -0.841 RESID 164 (Y): 2.517 ----- -0.919 -2.117 -0.888 -0.175 RESID 165 (V): 1.671 ----- -0.413 -0.884 0.058 0.215 RESID 166 (D): -1.283 ----- -0.066 -0.157 0.243 -0.374 RESID 167 (R): -0.227 ----- 0.356 0.089 -0.958 -0.187 RESID 168 (F): 2.712 ----- ----- 0.379 ----- 0.364 RESID 193 (N): ----- ----- 1.150 -0.502 -1.968 ----- RESID 194 (A): 2.611 ----- -0.317 -0.681 -1.774 -0.279 RESID 195 (N): 1.709 ----- -2.379 -1.151 -3.113 0.745 RESID 196 (P): ----- ----- 0.784 0.313 -0.606 ----- RESID 197 (D): -1.123 ----- 1.119 0.386 -0.279 -1.883 RESID 198 (C): -2.418 ----- 0.533 2.569 -0.867 0.732 RESID 199 (K): 1.513 ----- -0.427 0.817 -0.805 0.958 RESID 200 (T): -1.882 ----- -0.010 -0.203 -0.292 -0.101 RESID 201 (I): 2.209 ----- -0.103 1.183 0.151 -0.411 RESID 202 (L): -1.182 ----- 1.439 -0.805 -0.344 -0.173 RESID 203 (K): 0.343 ----- 1.476 0.592 -1.680 -0.059 RESID 204 (A): -0.645 ----- 1.226 1.117 -1.855 -0.274 RESID 205 (L): -1.316 ----- 0.668 1.833 -1.314 0.163 RESID 206 (G): -2.572 ----- -2.865 -0.280 ----- -1.040 RESID 207 (P): ----- ----- 0.578 -0.813 -1.094 ----- RESID 208 (G): 3.846 ----- 1.091 0.487 ----- 0.396 RESID 209 (A): -2.734 ----- 0.022 -0.364 -0.615 -0.657 RESID 210 (T): -1.483 ----- -0.175 -1.225 0.215 0.337 RESID 211 (L): -1.593 ----- -0.015 -1.456 -1.394 0.066 RESID 212 (E): -0.858 ----- 0.679 0.025 -0.975 -0.310 RESID 213 (E): 0.916 ----- 1.313 -0.274 -0.794 0.145 RESID 214 (M): 1.327 ----- -1.004 0.119 -0.454 0.010 RESID 215 (M): -2.024 ----- 1.556 0.388 -0.330 0.328 RESID 216 (T): 1.940 ----- -0.505 -0.589 -0.567 0.248 RESID 217 (A): -1.283 ----- 1.021 0.004 -0.527 -0.293 RESID 218 (C): -4.959 ----- 1.573 1.882 -0.653 -0.338 RESID 219 (Q): 1.010 ----- 0.209 0.586 -1.240 0.037 RESID 220 (G): -4.134 ----- 0.466 -0.551 ----- -0.175 DATA CS_STAT_INFO N RMS: 2.431 ppm Count: 168 Average Difference: -0.078 +/- 2.437 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.989 ppm Count: 179 Average Difference: -0.051 +/- 0.991 ppm DATA CS_STAT_INFO CA RMS: 1.137 ppm Count: 188 Average Difference: 0.283 +/- 1.104 ppm DATA CS_STAT_INFO CB RMS: 1.279 ppm Count: 164 Average Difference: 0.932 +/- 0.878 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 168 Average Difference: -0.021 +/- 0.466 ppm ############################################################################ For conformer 78: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 117.231 4.566 RESID 2 (I): C 175.076 175.076 174.706 0.370 RESID 2 (I): CA 60.065 60.065 59.833 0.232 RESID 2 (I): CB 36.922 36.922 41.156 -4.234 RESID 2 (I): H 8.833 8.833 8.043 0.791 RESID 3 (V): N 123.386 123.386 124.103 -0.717 RESID 3 (V): C 173.600 173.600 174.187 -0.587 RESID 3 (V): CA 58.889 58.889 60.690 -1.801 RESID 3 (V): CB 34.329 34.329 36.313 -1.984 RESID 3 (V): H 8.866 8.866 9.032 -0.166 RESID 4 (Q): N 122.509 122.509 121.315 1.194 RESID 4 (Q): C 176.878 176.878 175.526 1.352 RESID 4 (Q): CA 54.598 54.598 54.374 0.224 RESID 4 (Q): CB 29.830 29.830 29.821 0.009 RESID 4 (Q): H 8.295 8.295 8.453 -0.158 RESID 5 (N): N 124.919 124.919 121.468 3.451 RESID 5 (N): C 177.265 177.265 177.368 -0.103 RESID 5 (N): CA 50.735 50.735 53.392 -2.657 RESID 5 (N): CB 38.044 38.044 39.696 -1.652 RESID 5 (N): H 8.826 8.826 8.675 0.151 RESID 6 (L): N 119.054 119.054 124.225 -5.171 RESID 6 (L): C 178.117 178.117 177.267 0.850 RESID 6 (L): CA 57.091 57.091 57.258 -0.168 RESID 6 (L): CB 40.486 40.486 42.145 -1.659 RESID 6 (L): H 8.122 8.122 8.670 -0.548 RESID 7 (Q): N 116.418 116.418 117.763 -1.345 RESID 7 (Q): C 176.219 176.219 175.996 0.223 RESID 7 (Q): CA 55.744 55.744 55.402 0.342 RESID 7 (Q): CB 27.704 27.704 28.620 -0.916 RESID 7 (Q): H 7.508 7.508 8.281 -0.773 RESID 8 (G): N 108.195 108.195 106.091 2.104 RESID 8 (G): C 174.173 174.173 174.001 0.172 RESID 8 (G): CA 44.989 44.989 45.129 -0.140 RESID 8 (G): H 8.030 8.030 7.557 0.473 RESID 9 (Q): N 120.479 120.479 119.412 1.067 RESID 9 (Q): C 175.131 175.131 175.506 -0.375 RESID 9 (Q): CA 53.889 53.889 55.234 -1.345 RESID 9 (Q): CB 28.735 28.735 29.235 -0.500 RESID 9 (Q): H 7.856 7.856 8.027 -0.171 RESID 10 (M): N 121.290 121.290 122.723 -1.433 RESID 10 (M): C 175.928 175.928 176.622 -0.694 RESID 10 (M): CA 53.759 53.759 53.566 0.193 RESID 10 (M): CB 30.347 30.347 30.773 -0.426 RESID 10 (M): H 8.403 8.403 8.597 -0.194 RESID 11 (V): N 120.364 120.364 118.153 2.211 RESID 11 (V): C 174.208 174.208 173.855 0.353 RESID 11 (V): CA 59.235 59.235 58.911 0.324 RESID 11 (V): CB 34.606 34.606 35.115 -0.510 RESID 11 (V): H 9.036 9.036 8.917 0.119 RESID 12 (H): N 121.877 121.877 118.952 2.925 RESID 12 (H): CA 56.827 56.827 54.609 2.218 RESID 12 (H): CB 31.713 31.713 29.913 1.800 RESID 12 (H): H 8.642 8.642 7.740 0.902 RESID 13 (Q): N 126.102 126.102 124.590 1.512 RESID 13 (Q): C 173.703 173.703 174.366 -0.663 RESID 13 (Q): CA 53.626 53.626 54.422 -0.796 RESID 13 (Q): CB 31.524 31.524 30.699 0.825 RESID 13 (Q): H 7.905 7.905 8.138 -0.233 RESID 14 (A): N 125.798 125.798 129.130 -3.332 RESID 14 (A): C 178.115 178.115 178.054 0.061 RESID 14 (A): CA 51.739 51.739 52.328 -0.589 RESID 14 (A): CB 18.009 18.009 19.551 -1.542 RESID 14 (A): H 8.248 8.248 8.383 -0.135 RESID 15 (I): N 121.853 121.853 122.462 -0.609 RESID 15 (I): C 174.670 174.670 176.151 -1.481 RESID 15 (I): CA 61.604 61.604 61.968 -0.364 RESID 15 (I): CB 37.613 37.613 38.094 -0.481 RESID 15 (I): H 8.207 8.207 8.473 -0.266 RESID 16 (S): N 123.681 123.681 122.503 1.178 RESID 16 (S): C 174.298 174.298 174.445 -0.147 RESID 16 (S): CA 55.823 55.823 57.988 -2.165 RESID 16 (S): CB 63.057 63.057 63.423 -0.367 RESID 16 (S): H 8.391 8.391 8.237 0.154 RESID 17 (P): C 178.827 178.827 178.086 0.741 RESID 17 (P): CA 65.038 65.038 65.340 -0.301 RESID 17 (P): CB 31.142 31.142 31.807 -0.665 RESID 18 (R): N 116.467 116.467 116.387 0.080 RESID 18 (R): C 179.351 179.351 178.185 1.166 RESID 18 (R): CA 58.853 58.853 59.611 -0.758 RESID 18 (R): CB 28.926 28.926 29.142 -0.216 RESID 18 (R): H 7.914 7.914 8.746 -0.832 RESID 19 (T): N 119.838 119.838 114.912 4.926 RESID 19 (T): C 175.796 175.796 176.720 -0.924 RESID 19 (T): CA 65.919 65.919 65.376 0.543 RESID 19 (T): CB 67.762 67.762 68.628 -0.866 RESID 19 (T): H 7.620 7.620 7.322 0.298 RESID 20 (L): N 121.383 121.383 122.333 -0.950 RESID 20 (L): C 178.591 178.591 179.484 -0.893 RESID 20 (L): CA 57.802 57.802 57.831 -0.029 RESID 20 (L): CB 40.426 40.426 41.590 -1.165 RESID 20 (L): H 7.963 7.963 8.507 -0.544 RESID 21 (N): N 116.284 116.284 117.308 -1.024 RESID 21 (N): C 177.526 177.526 177.373 0.153 RESID 21 (N): CA 55.679 55.679 56.255 -0.576 RESID 21 (N): CB 37.657 37.657 38.429 -0.772 RESID 21 (N): H 8.518 8.518 8.322 0.196 RESID 22 (A): N 122.464 122.464 123.366 -0.902 RESID 22 (A): CA 54.486 54.486 55.143 -0.657 RESID 22 (A): CB 17.409 17.409 18.100 -0.691 RESID 22 (A): H 7.686 7.686 7.975 -0.289 RESID 23 (W): C 175.906 175.906 178.107 -2.201 RESID 23 (W): CA 58.118 58.118 60.196 -2.078 RESID 24 (V): N 118.364 118.364 118.293 0.071 RESID 24 (V): C 178.306 178.306 177.874 0.432 RESID 24 (V): CA 66.121 66.121 66.159 -0.037 RESID 24 (V): CB 30.675 30.675 31.215 -0.540 RESID 24 (V): H 8.211 8.211 8.120 0.091 RESID 25 (K): N 118.058 118.058 121.172 -3.114 RESID 25 (K): C 178.704 178.704 178.426 0.278 RESID 25 (K): CA 58.386 58.386 59.659 -1.273 RESID 25 (K): CB 30.792 30.792 32.298 -1.506 RESID 25 (K): H 7.664 7.664 7.537 0.127 RESID 26 (V): C 177.469 177.469 178.071 -0.602 RESID 26 (V): CA 65.601 65.601 66.588 -0.988 RESID 27 (V): N 120.450 120.450 118.834 1.616 RESID 27 (V): C 179.017 179.017 177.642 1.375 RESID 27 (V): CA 65.332 65.332 65.930 -0.598 RESID 27 (V): H 7.267 7.267 7.342 -0.075 RESID 28 (E): N 120.013 120.013 117.931 2.082 RESID 28 (E): C 178.548 178.548 179.420 -0.872 RESID 28 (E): CA 58.829 58.829 59.125 -0.296 RESID 28 (E): CB 28.996 28.996 29.378 -0.382 RESID 28 (E): H 8.152 8.152 7.563 0.589 RESID 29 (E): N 116.341 116.341 118.919 -2.578 RESID 29 (E): C 178.425 178.425 178.692 -0.267 RESID 29 (E): CA 58.074 58.074 57.971 0.103 RESID 29 (E): CB 29.963 29.963 30.222 -0.259 RESID 29 (E): H 8.016 8.016 8.074 -0.058 RESID 30 (K): N 115.917 115.917 120.151 -4.234 RESID 30 (K): C 176.723 176.723 175.810 0.913 RESID 30 (K): CA 54.979 54.979 54.060 0.919 RESID 30 (K): CB 31.428 31.428 30.066 1.362 RESID 30 (K): H 8.305 8.305 8.313 -0.008 RESID 31 (A): N 123.568 123.568 123.590 -0.022 RESID 31 (A): C 174.002 174.002 176.852 -2.850 RESID 31 (A): CA 52.659 52.659 54.484 -1.825 RESID 31 (A): CB 16.561 16.561 18.486 -1.925 RESID 31 (A): H 7.776 7.776 7.368 0.408 RESID 32 (F): N 113.734 113.734 115.901 -2.167 RESID 32 (F): C 174.655 174.655 174.685 -0.030 RESID 32 (F): CA 57.609 57.609 56.224 1.385 RESID 32 (F): CB 36.684 36.684 38.389 -1.705 RESID 32 (F): H 7.165 7.165 8.298 -1.133 RESID 33 (S): N 114.771 114.771 117.964 -3.193 RESID 33 (S): C 173.330 173.330 174.527 -1.197 RESID 33 (S): CA 56.575 56.575 56.520 0.055 RESID 33 (S): CB 62.710 62.710 64.097 -1.387 RESID 33 (S): H 7.103 7.103 7.503 -0.400 RESID 34 (P): C 178.587 178.587 178.038 0.549 RESID 34 (P): CA 65.758 65.758 65.272 0.486 RESID 34 (P): CB 30.853 30.853 31.733 -0.880 RESID 35 (E): N 116.146 116.146 118.499 -2.353 RESID 35 (E): C 177.344 177.344 178.456 -1.112 RESID 35 (E): CA 58.325 58.325 58.838 -0.513 RESID 35 (E): CB 28.896 28.896 29.457 -0.561 RESID 35 (E): H 8.524 8.524 7.731 0.793 RESID 36 (V): N 117.234 117.234 118.996 -1.762 RESID 36 (V): C 176.812 176.812 177.772 -0.960 RESID 36 (V): CA 64.662 64.662 66.063 -1.401 RESID 36 (V): CB 30.815 30.815 31.868 -1.053 RESID 36 (V): H 8.182 8.182 7.874 0.308 RESID 37 (I): N 119.576 119.576 119.714 -0.138 RESID 37 (I): C 175.364 175.364 175.054 0.310 RESID 37 (I): CA 67.294 67.294 66.834 0.460 RESID 37 (I): CB 34.073 34.073 35.083 -1.010 RESID 37 (I): H 7.438 7.438 7.525 -0.087 RESID 38 (P): C 180.208 180.208 178.911 1.297 RESID 38 (P): CA 64.949 64.949 66.031 -1.082 RESID 38 (P): CB 29.647 29.647 31.358 -1.711 RESID 39 (M): N 116.366 116.366 116.933 -0.567 RESID 39 (M): C 177.328 177.328 178.517 -1.189 RESID 39 (M): CA 57.774 57.774 57.706 0.068 RESID 39 (M): CB 31.107 31.107 31.823 -0.716 RESID 39 (M): H 7.018 7.018 7.571 -0.553 RESID 40 (F): N 120.980 120.980 121.697 -0.717 RESID 40 (F): C 178.739 178.739 177.343 1.396 RESID 40 (F): CA 61.458 61.458 61.599 -0.141 RESID 40 (F): CB 37.615 37.615 38.573 -0.958 RESID 40 (F): H 8.748 8.748 8.973 -0.225 RESID 41 (S): N 114.837 114.837 115.164 -0.327 RESID 41 (S): C 175.784 175.784 176.463 -0.679 RESID 41 (S): CA 61.979 61.979 62.191 -0.212 RESID 41 (S): H 8.327 8.327 8.012 0.315 RESID 42 (A): N 122.409 122.409 124.392 -1.983 RESID 42 (A): C 180.423 180.423 179.917 0.506 RESID 42 (A): CA 54.191 54.191 54.692 -0.501 RESID 42 (A): CB 17.418 17.418 18.464 -1.046 RESID 42 (A): H 7.703 7.703 7.593 0.110 RESID 43 (L): C 176.663 176.663 178.415 -1.752 RESID 43 (L): CA 55.701 55.701 56.960 -1.259 RESID 44 (S): N 109.630 109.630 112.558 -2.928 RESID 44 (S): C 174.789 174.789 173.806 0.983 RESID 44 (S): CA 57.060 57.060 57.829 -0.769 RESID 44 (S): CB 62.801 62.801 62.596 0.205 RESID 44 (S): H 7.083 7.083 7.526 -0.443 RESID 45 (E): N 125.573 125.573 121.704 3.869 RESID 45 (E): C 178.209 178.209 177.148 1.061 RESID 45 (E): CA 57.828 57.828 57.415 0.413 RESID 45 (E): CB 28.286 28.286 29.128 -0.842 RESID 45 (E): H 7.005 7.005 7.045 -0.040 RESID 46 (G): N 115.883 115.883 110.633 5.250 RESID 46 (G): C 174.335 174.335 174.341 -0.006 RESID 46 (G): CA 45.438 45.438 44.959 0.479 RESID 46 (G): H 9.218 9.218 8.374 0.844 RESID 47 (A): N 120.289 120.289 124.800 -4.511 RESID 47 (A): C 178.457 178.457 177.057 1.400 RESID 47 (A): CA 52.699 52.699 52.048 0.651 RESID 47 (A): CB 19.300 19.300 19.518 -0.218 RESID 47 (A): H 7.425 7.425 7.464 -0.039 RESID 48 (T): N 109.456 109.456 116.277 -6.821 RESID 48 (T): C 174.625 174.625 174.494 0.131 RESID 48 (T): CA 59.497 59.497 60.188 -0.691 RESID 48 (T): CB 68.913 68.913 68.253 0.660 RESID 48 (T): H 8.714 8.714 8.110 0.604 RESID 49 (P): C 176.943 176.943 178.482 -1.539 RESID 49 (P): CA 66.751 66.751 66.216 0.535 RESID 49 (P): CB 29.736 29.736 31.661 -1.925 RESID 50 (Q): N 116.430 116.430 117.313 -0.883 RESID 50 (Q): C 178.919 178.919 177.993 0.926 RESID 50 (Q): CA 59.693 59.693 59.044 0.649 RESID 50 (Q): CB 28.084 28.084 28.364 -0.280 RESID 50 (Q): H 8.343 8.343 8.324 0.019 RESID 51 (D): N 120.777 120.777 120.300 0.477 RESID 51 (D): C 178.224 178.224 178.995 -0.771 RESID 51 (D): CA 57.243 57.243 57.204 0.039 RESID 51 (D): CB 40.659 40.659 40.494 0.165 RESID 51 (D): H 7.911 7.911 7.594 0.317 RESID 52 (L): N 120.348 120.348 119.658 0.690 RESID 52 (L): C 178.982 178.982 179.118 -0.136 RESID 52 (L): CA 57.719 57.719 58.310 -0.591 RESID 52 (L): CB 39.370 39.370 41.793 -2.423 RESID 52 (L): H 8.047 8.047 8.258 -0.211 RESID 53 (N): N 118.184 118.184 117.689 0.495 RESID 53 (N): C 178.149 178.149 177.605 0.544 RESID 53 (N): CA 56.040 56.040 56.622 -0.582 RESID 53 (N): CB 36.716 36.716 38.498 -1.782 RESID 53 (N): H 8.598 8.598 8.395 0.203 RESID 54 (T): N 120.221 120.221 118.424 1.797 RESID 54 (T): C 177.093 177.093 176.488 0.605 RESID 54 (T): CA 66.747 66.747 66.788 -0.041 RESID 54 (T): CB 67.605 67.605 68.627 -1.022 RESID 54 (T): H 8.376 8.376 8.046 0.330 RESID 55 (M): N 120.351 120.351 120.172 0.179 RESID 55 (M): C 179.471 179.471 179.474 -0.003 RESID 55 (M): CA 59.922 59.922 58.069 1.853 RESID 55 (M): CB 32.091 32.091 31.900 0.191 RESID 55 (M): H 7.899 7.899 7.955 -0.056 RESID 56 (L): N 121.056 121.056 120.843 0.213 RESID 56 (L): C 178.977 178.977 179.192 -0.215 RESID 56 (L): CA 57.792 57.792 57.495 0.297 RESID 56 (L): CB 40.223 40.223 41.362 -1.139 RESID 56 (L): H 8.531 8.531 8.098 0.433 RESID 57 (N): N 116.462 116.462 117.976 -1.514 RESID 57 (N): C 177.102 177.102 178.030 -0.928 RESID 57 (N): CA 54.773 54.773 56.282 -1.508 RESID 57 (N): CB 37.592 37.592 38.601 -1.009 RESID 57 (N): H 8.376 8.376 8.632 -0.256 RESID 58 (T): N 111.759 111.759 115.106 -3.347 RESID 58 (T): C 174.958 174.958 175.901 -0.943 RESID 58 (T): CA 63.640 63.640 65.283 -1.643 RESID 58 (T): CB 69.069 69.069 69.096 -0.027 RESID 58 (T): H 7.485 7.485 7.789 -0.304 RESID 59 (V): N 120.111 120.111 114.191 5.920 RESID 59 (V): C 175.994 175.994 176.563 -0.569 RESID 59 (V): CA 62.564 62.564 60.333 2.231 RESID 59 (V): CB 30.523 30.523 31.666 -1.143 RESID 59 (V): H 7.304 7.304 7.515 -0.211 RESID 60 (G): N 113.268 113.268 110.658 2.610 RESID 60 (G): C 174.472 174.472 175.332 -0.860 RESID 60 (G): CA 44.892 44.892 47.261 -2.369 RESID 60 (G): H 8.192 8.192 7.555 0.637 RESID 61 (G): N 108.982 108.982 108.561 0.421 RESID 61 (G): C 173.931 173.931 175.401 -1.470 RESID 61 (G): CA 44.891 44.891 45.971 -1.080 RESID 61 (G): H 8.208 8.208 8.393 -0.185 RESID 62 (H): N 119.366 119.366 122.936 -3.570 RESID 62 (H): CA 55.375 55.375 55.812 -0.437 RESID 62 (H): CB 28.338 28.338 27.771 0.567 RESID 62 (H): H 8.250 8.250 7.756 0.494 RESID 63 (Q): N 120.109 120.109 124.749 -4.640 RESID 63 (Q): C 178.616 178.616 177.031 1.585 RESID 63 (Q): CA 60.120 60.120 59.261 0.858 RESID 63 (Q): CB 27.520 27.520 28.756 -1.236 RESID 63 (Q): H 8.314 8.314 8.024 0.290 RESID 64 (A): N 122.074 122.074 123.091 -1.017 RESID 64 (A): C 180.645 180.645 179.436 1.209 RESID 64 (A): CA 54.781 54.781 54.602 0.179 RESID 64 (A): CB 16.830 16.830 17.918 -1.088 RESID 64 (A): H 8.641 8.641 8.481 0.160 RESID 65 (A): N 122.037 122.037 122.083 -0.046 RESID 65 (A): C 179.165 179.165 179.500 -0.335 RESID 65 (A): CA 54.300 54.300 54.792 -0.492 RESID 65 (A): CB 17.403 17.403 18.580 -1.177 RESID 65 (A): H 7.947 7.947 8.318 -0.371 RESID 66 (M): N 115.905 115.905 118.821 -2.916 RESID 66 (M): C 179.427 179.427 178.419 1.008 RESID 66 (M): CA 56.210 56.210 58.317 -2.107 RESID 66 (M): CB 29.680 29.680 32.030 -2.350 RESID 66 (M): H 8.328 8.328 8.528 -0.200 RESID 67 (Q): N 120.620 120.620 118.121 2.499 RESID 67 (Q): C 178.381 178.381 178.693 -0.312 RESID 67 (Q): CA 58.494 58.494 59.092 -0.598 RESID 67 (Q): CB 26.902 26.902 28.609 -1.707 RESID 67 (Q): H 8.177 8.177 8.251 -0.074 RESID 68 (M): N 119.708 119.708 119.316 0.392 RESID 68 (M): C 179.669 179.669 178.728 0.941 RESID 68 (M): CA 58.422 58.422 59.443 -1.021 RESID 68 (M): CB 31.717 31.717 32.544 -0.827 RESID 68 (M): H 7.565 7.565 7.745 -0.180 RESID 69 (L): N 123.233 123.233 120.343 2.890 RESID 69 (L): C 178.454 178.454 179.175 -0.721 RESID 69 (L): CA 58.509 58.509 57.749 0.760 RESID 69 (L): CB 40.712 40.712 41.466 -0.754 RESID 69 (L): H 8.292 8.292 8.391 -0.099 RESID 70 (K): N 119.545 119.545 120.228 -0.683 RESID 70 (K): C 178.891 178.891 178.796 0.095 RESID 70 (K): CA 59.369 59.369 60.351 -0.982 RESID 70 (K): CB 30.800 30.800 32.320 -1.520 RESID 70 (K): H 8.309 8.309 8.408 -0.099 RESID 71 (E): N 119.052 119.052 117.579 1.473 RESID 71 (E): C 179.463 179.463 179.318 0.145 RESID 71 (E): CA 59.085 59.085 59.436 -0.351 RESID 71 (E): CB 28.395 28.395 29.128 -0.734 RESID 71 (E): H 8.167 8.167 8.042 0.125 RESID 72 (T): N 117.959 117.959 114.483 3.476 RESID 72 (T): C 175.916 175.916 176.620 -0.704 RESID 72 (T): CA 66.929 66.929 66.337 0.592 RESID 72 (T): CB 68.245 68.245 68.765 -0.520 RESID 72 (T): H 7.798 7.798 7.820 -0.022 RESID 73 (I): N 122.304 122.304 123.056 -0.752 RESID 73 (I): C 176.862 176.862 177.962 -1.100 RESID 73 (I): CA 65.578 65.578 65.496 0.082 RESID 73 (I): CB 37.005 37.005 37.806 -0.801 RESID 73 (I): H 8.264 8.264 8.590 -0.326 RESID 74 (N): N 116.969 116.969 117.799 -0.830 RESID 74 (N): C 178.642 178.642 177.457 1.185 RESID 74 (N): CA 55.608 55.608 56.539 -0.931 RESID 74 (N): CB 36.993 36.993 38.368 -1.375 RESID 74 (N): H 8.168 8.168 8.531 -0.363 RESID 75 (E): N 122.119 122.119 120.645 1.474 RESID 75 (E): C 179.549 179.549 178.598 0.951 RESID 75 (E): CA 58.922 58.922 59.137 -0.215 RESID 75 (E): CB 28.408 28.408 29.255 -0.847 RESID 75 (E): H 7.917 7.917 7.872 0.045 RESID 76 (E): N 120.864 120.864 119.234 1.630 RESID 76 (E): C 179.419 179.419 178.370 1.049 RESID 76 (E): CA 57.666 57.666 58.504 -0.838 RESID 76 (E): CB 26.090 26.090 28.869 -2.779 RESID 76 (E): H 8.093 8.093 8.118 -0.025 RESID 77 (A): N 124.313 124.313 121.107 3.206 RESID 77 (A): C 178.886 178.886 179.545 -0.659 RESID 77 (A): CA 54.409 54.409 54.934 -0.524 RESID 77 (A): CB 16.646 16.646 18.059 -1.413 RESID 77 (A): H 8.252 8.252 7.988 0.264 RESID 78 (A): N 119.677 119.677 120.268 -0.591 RESID 78 (A): C 181.363 181.363 179.691 1.672 RESID 78 (A): CA 54.216 54.216 54.922 -0.706 RESID 78 (A): CB 16.780 16.780 18.253 -1.473 RESID 78 (A): H 7.448 7.448 7.659 -0.211 RESID 79 (E): N 121.439 121.439 118.541 2.898 RESID 79 (E): C 178.435 178.435 178.505 -0.070 RESID 79 (E): CA 58.108 58.108 58.671 -0.563 RESID 79 (E): CB 28.086 28.086 29.344 -1.258 RESID 79 (E): H 7.703 7.703 7.632 0.071 RESID 80 (W): N 121.542 121.542 122.595 -1.053 RESID 80 (W): C 179.638 179.638 178.329 1.309 RESID 80 (W): CA 61.332 61.332 61.145 0.187 RESID 80 (W): CB 28.839 28.839 29.428 -0.589 RESID 80 (W): H 8.403 8.403 8.822 -0.419 RESID 81 (D): N 120.032 120.032 119.721 0.311 RESID 81 (D): C 178.560 178.560 177.733 0.827 RESID 81 (D): CA 57.136 57.136 57.211 -0.075 RESID 81 (D): CB 38.998 38.998 40.826 -1.828 RESID 81 (D): H 8.160 8.160 8.195 -0.035 RESID 82 (R): N 121.010 121.010 118.918 2.092 RESID 82 (R): C 178.218 178.218 178.143 0.075 RESID 82 (R): CA 58.773 58.773 58.712 0.061 RESID 82 (R): CB 29.634 29.634 30.284 -0.650 RESID 82 (R): H 7.773 7.773 7.359 0.414 RESID 83 (L): N 117.073 117.073 116.889 0.184 RESID 83 (L): C 176.303 176.303 176.657 -0.354 RESID 83 (L): CA 54.728 54.728 56.468 -1.740 RESID 83 (L): CB 41.595 41.595 42.533 -0.938 RESID 83 (L): H 7.524 7.524 7.721 -0.197 RESID 84 (H): N 117.332 117.332 115.367 1.965 RESID 84 (H): CA 52.667 52.667 52.596 0.071 RESID 84 (H): CB 26.492 26.492 28.634 -2.143 RESID 84 (H): H 7.605 7.605 7.908 -0.303 RESID 85 (P): C 177.121 177.121 176.471 0.650 RESID 85 (P): CA 62.693 62.693 62.389 0.304 RESID 85 (P): CB 30.970 30.970 32.238 -1.268 RESID 86 (V): N 121.026 121.026 121.054 -0.028 RESID 86 (V): C 176.285 176.285 175.088 1.197 RESID 86 (V): CA 61.702 61.702 62.931 -1.229 RESID 86 (V): CB 31.980 31.980 32.260 -0.280 RESID 86 (V): H 8.128 8.128 8.186 -0.058 RESID 87 (H): N 125.331 125.331 126.069 -0.738 RESID 87 (H): CA 55.413 55.413 55.499 -0.086 RESID 87 (H): CB 29.192 29.192 30.768 -1.576 RESID 87 (H): H 8.764 8.764 8.457 0.307 RESID 88 (A): N 127.669 127.669 128.688 -1.019 RESID 88 (A): C 177.486 177.486 177.865 -0.379 RESID 88 (A): CA 51.838 51.838 52.564 -0.726 RESID 88 (A): CB 18.382 18.382 19.563 -1.181 RESID 88 (A): H 8.390 8.390 8.442 -0.052 RESID 89 (G): N 109.329 109.329 108.763 0.566 RESID 89 (G): C 171.236 171.236 172.982 -1.746 RESID 89 (G): CA 43.948 43.948 44.309 -0.361 RESID 89 (G): H 7.941 7.941 8.189 -0.248 RESID 90 (P): C 176.958 176.958 175.978 0.980 RESID 90 (P): CA 62.511 62.511 62.414 0.097 RESID 90 (P): CB 31.228 31.228 32.305 -1.077 RESID 91 (I): N 122.182 122.182 122.100 0.082 RESID 91 (I): C 175.783 175.783 176.088 -0.305 RESID 91 (I): CA 59.715 59.715 59.735 -0.020 RESID 91 (I): CB 37.690 37.690 37.876 -0.186 RESID 91 (I): H 8.241 8.241 8.192 0.049 RESID 92 (A): N 130.752 130.752 130.541 0.211 RESID 92 (A): C 175.049 175.049 176.918 -1.869 RESID 92 (A): CA 50.053 50.053 50.904 -0.851 RESID 92 (A): CB 17.025 17.025 18.506 -1.481 RESID 92 (A): H 8.263 8.263 8.351 -0.088 RESID 93 (P): C 178.175 178.175 177.108 1.067 RESID 93 (P): CA 63.531 63.531 64.484 -0.953 RESID 93 (P): CB 30.598 30.598 31.846 -1.248 RESID 94 (G): N 112.274 112.274 104.131 8.143 RESID 94 (G): C 174.269 174.269 173.947 0.322 RESID 94 (G): CA 44.950 44.950 44.821 0.129 RESID 94 (G): H 8.613 8.613 8.041 0.572 RESID 95 (Q): N 120.049 120.049 118.625 1.424 RESID 95 (Q): C 175.195 175.195 174.946 0.249 RESID 95 (Q): CA 54.181 54.181 54.693 -0.512 RESID 95 (Q): CB 28.964 28.964 30.838 -1.874 RESID 95 (Q): H 7.788 7.788 7.738 0.050 RESID 96 (M): N 121.542 121.542 119.622 1.920 RESID 96 (M): C 176.075 176.075 175.539 0.536 RESID 96 (M): CA 54.302 54.302 54.532 -0.230 RESID 96 (M): CB 33.487 33.487 34.791 -1.304 RESID 96 (M): H 8.414 8.414 8.339 0.075 RESID 97 (R): N 123.895 123.895 127.066 -3.171 RESID 97 (R): C 174.886 174.886 175.726 -0.840 RESID 97 (R): CA 54.851 54.851 56.680 -1.829 RESID 97 (R): CB 29.102 29.102 31.286 -2.184 RESID 97 (R): H 8.668 8.668 8.544 0.124 RESID 98 (E): N 123.454 123.454 125.166 -1.712 RESID 98 (E): C 174.698 174.698 175.129 -0.431 RESID 98 (E): CA 53.934 53.934 55.380 -1.446 RESID 98 (E): CB 28.870 28.870 29.903 -1.033 RESID 98 (E): H 8.640 8.640 8.738 -0.098 RESID 99 (P): C 177.310 177.310 176.111 1.199 RESID 99 (P): CA 62.255 62.255 62.136 0.119 RESID 100 (R): N 122.249 122.249 121.121 1.128 RESID 100 (R): C 178.541 178.541 178.343 0.198 RESID 100 (R): CA 52.791 52.791 54.896 -2.105 RESID 100 (R): CB 29.651 29.651 32.673 -3.022 RESID 100 (R): H 9.705 9.705 8.638 1.067 RESID 101 (G): N 117.171 117.171 108.597 8.574 RESID 101 (G): C 176.082 176.082 175.949 0.133 RESID 101 (G): CA 47.978 47.978 47.610 0.368 RESID 101 (G): H 11.576 11.576 9.259 2.317 RESID 102 (S): N 115.107 115.107 115.248 -0.141 RESID 102 (S): C 176.928 176.928 176.159 0.769 RESID 102 (S): CA 60.505 60.505 60.573 -0.068 RESID 102 (S): CB 61.273 61.273 62.158 -0.885 RESID 102 (S): H 9.200 9.200 8.410 0.790 RESID 103 (D): N 123.327 123.327 123.675 -0.348 RESID 103 (D): C 179.792 179.792 178.076 1.716 RESID 103 (D): CA 56.436 56.436 57.230 -0.794 RESID 103 (D): CB 40.660 40.660 40.340 0.320 RESID 103 (D): H 7.313 7.313 7.338 -0.025 RESID 104 (I): N 126.089 126.089 119.015 7.074 RESID 104 (I): C 172.708 172.708 176.454 -3.746 RESID 104 (I): CA 65.268 65.268 63.986 1.282 RESID 104 (I): CB 35.733 35.733 37.408 -1.675 RESID 104 (I): H 7.376 7.376 7.442 -0.066 RESID 105 (A): N 112.574 112.574 118.186 -5.612 RESID 105 (A): C 177.245 177.245 177.537 -0.292 RESID 105 (A): CA 50.158 50.158 51.588 -1.430 RESID 105 (A): CB 17.583 17.583 19.105 -1.522 RESID 105 (A): H 6.905 6.905 7.510 -0.605 RESID 106 (G): N 102.545 102.545 106.582 -4.037 RESID 106 (G): C 173.806 173.806 175.461 -1.655 RESID 106 (G): CA 44.935 44.935 45.950 -1.015 RESID 106 (G): H 6.901 6.901 7.291 -0.390 RESID 107 (T): N 113.545 113.545 112.258 1.287 RESID 107 (T): C 176.994 176.994 176.012 0.982 RESID 107 (T): CA 63.491 63.491 64.091 -0.600 RESID 107 (T): CB 68.163 68.163 69.001 -0.838 RESID 107 (T): H 8.167 8.167 7.813 0.354 RESID 108 (T): N 106.587 106.587 112.988 -6.401 RESID 108 (T): C 173.286 173.286 173.924 -0.638 RESID 108 (T): CA 60.644 60.644 61.688 -1.044 RESID 108 (T): CB 68.841 68.841 69.792 -0.951 RESID 108 (T): H 7.078 7.078 7.692 -0.614 RESID 109 (S): N 112.545 112.545 116.829 -4.284 RESID 109 (S): C 174.072 174.072 173.786 0.286 RESID 109 (S): CA 53.759 53.759 56.828 -3.069 RESID 109 (S): CB 65.925 65.925 66.043 -0.118 RESID 109 (S): H 7.063 7.063 7.551 -0.488 RESID 110 (T): N 113.000 113.000 111.348 1.652 RESID 110 (T): C 175.876 175.876 175.675 0.201 RESID 110 (T): CA 59.109 59.109 59.634 -0.525 RESID 110 (T): CB 70.769 70.769 71.523 -0.754 RESID 110 (T): H 8.787 8.787 7.904 0.883 RESID 111 (L): N 122.955 122.955 123.628 -0.673 RESID 111 (L): C 178.190 178.190 178.597 -0.407 RESID 111 (L): CA 57.509 57.509 58.340 -0.831 RESID 111 (L): CB 39.984 39.984 41.090 -1.106 RESID 111 (L): H 8.744 8.744 8.891 -0.147 RESID 112 (Q): N 116.038 116.038 116.873 -0.835 RESID 112 (Q): C 179.694 179.694 178.490 1.204 RESID 112 (Q): CA 59.104 59.104 59.333 -0.229 RESID 112 (Q): CB 26.831 26.831 27.556 -0.725 RESID 112 (Q): H 8.087 8.087 8.569 -0.482 RESID 113 (E): N 121.141 121.141 119.454 1.687 RESID 113 (E): C 177.739 177.739 179.054 -1.315 RESID 113 (E): CA 58.363 58.363 58.697 -0.334 RESID 113 (E): CB 28.268 28.268 28.585 -0.317 RESID 113 (E): H 7.597 7.597 7.691 -0.094 RESID 114 (Q): N 118.191 118.191 119.824 -1.633 RESID 114 (Q): C 178.242 178.242 178.655 -0.413 RESID 114 (Q): CA 59.584 59.584 59.452 0.132 RESID 114 (Q): CB 26.944 26.944 28.932 -1.988 RESID 114 (Q): H 7.939 7.939 8.162 -0.223 RESID 115 (I): N 118.450 118.450 120.035 -1.585 RESID 115 (I): C 179.560 179.560 178.164 1.396 RESID 115 (I): CA 65.128 65.128 64.966 0.162 RESID 115 (I): CB 37.374 37.374 37.740 -0.366 RESID 115 (I): H 8.568 8.568 8.639 -0.071 RESID 116 (G): N 111.333 111.333 108.037 3.296 RESID 116 (G): C 176.068 176.068 176.573 -0.505 RESID 116 (G): CA 46.753 46.753 46.896 -0.143 RESID 116 (G): H 8.096 8.096 8.212 -0.116 RESID 117 (W): N 121.898 121.898 123.027 -1.129 RESID 117 (W): C 178.922 178.922 178.372 0.550 RESID 117 (W): CA 61.621 61.621 59.488 2.133 RESID 117 (W): CB 26.857 26.857 29.167 -2.310 RESID 117 (W): H 8.209 8.209 8.055 0.154 RESID 118 (M): N 116.542 116.542 117.890 -1.348 RESID 118 (M): C 177.388 177.388 177.364 0.024 RESID 118 (M): CA 59.236 59.236 57.820 1.416 RESID 118 (M): CB 33.926 33.926 32.564 1.362 RESID 118 (M): H 8.444 8.444 8.382 0.062 RESID 119 (T): N 105.059 105.059 108.937 -3.878 RESID 119 (T): C 173.698 173.698 174.571 -0.873 RESID 119 (T): CA 60.733 60.733 61.728 -0.995 RESID 119 (T): CB 69.513 69.513 69.387 0.126 RESID 119 (T): H 7.846 7.846 7.812 0.034 RESID 120 (H): N 123.771 123.771 124.302 -0.531 RESID 120 (H): CA 56.833 56.833 57.098 -0.265 RESID 120 (H): CB 28.064 28.064 30.916 -2.852 RESID 120 (H): H 7.164 7.164 7.759 -0.595 RESID 121 (N): N 119.903 119.903 120.063 -0.160 RESID 121 (N): C 172.676 172.676 173.325 -0.649 RESID 121 (N): CA 48.856 48.856 51.174 -2.318 RESID 121 (N): CB 39.097 39.097 38.280 0.817 RESID 121 (N): H 7.343 7.343 7.304 0.039 RESID 123 (P): C 177.534 177.534 176.381 1.153 RESID 123 (P): CA 63.741 63.741 62.848 0.893 RESID 123 (P): CB 31.775 31.775 32.163 -0.388 RESID 124 (I): N 122.849 122.849 122.003 0.846 RESID 124 (I): C 176.283 176.283 174.834 1.449 RESID 124 (I): CA 58.730 58.730 57.224 1.506 RESID 124 (I): CB 37.233 37.233 37.939 -0.706 RESID 124 (I): H 8.169 8.169 8.661 -0.492 RESID 125 (P): C 176.868 176.868 178.023 -1.155 RESID 125 (P): CA 62.385 62.385 62.190 0.195 RESID 125 (P): CB 27.782 27.782 29.520 -1.738 RESID 126 (V): N 116.294 116.294 116.952 -0.658 RESID 126 (V): C 176.590 176.590 177.046 -0.456 RESID 126 (V): CA 65.363 65.363 65.694 -0.331 RESID 126 (V): CB 29.835 29.835 30.893 -1.058 RESID 126 (V): H 8.970 8.970 8.044 0.926 RESID 127 (G): N 106.447 106.447 108.433 -1.986 RESID 127 (G): C 174.703 174.703 175.609 -0.906 RESID 127 (G): CA 46.749 46.749 47.399 -0.650 RESID 127 (G): H 7.652 7.652 8.628 -0.976 RESID 128 (E): N 121.623 121.623 122.090 -0.467 RESID 128 (E): C 179.564 179.564 179.017 0.547 RESID 128 (E): CA 57.803 57.803 59.772 -1.969 RESID 128 (E): CB 28.431 28.431 29.193 -0.762 RESID 128 (E): H 7.487 7.487 7.575 -0.088 RESID 129 (I): N 121.512 121.512 120.572 0.940 RESID 129 (I): C 176.160 176.160 177.162 -1.002 RESID 129 (I): CA 64.812 64.812 64.992 -0.180 RESID 129 (I): CB 37.048 37.048 37.627 -0.579 RESID 129 (I): H 7.989 7.989 7.972 0.017 RESID 130 (Y): N 117.173 117.173 119.376 -2.203 RESID 130 (Y): C 178.253 178.253 177.012 1.241 RESID 130 (Y): CA 55.781 55.781 59.702 -3.921 RESID 130 (Y): CB 35.821 35.821 37.699 -1.878 RESID 130 (Y): H 7.165 7.165 7.587 -0.422 RESID 131 (K): N 116.783 116.783 119.451 -2.668 RESID 131 (K): C 177.704 177.704 178.712 -1.008 RESID 131 (K): CA 59.987 59.987 59.667 0.320 RESID 131 (K): CB 31.065 31.065 32.105 -1.040 RESID 131 (K): H 7.893 7.893 7.745 0.148 RESID 132 (R): N 118.109 118.109 119.714 -1.605 RESID 132 (R): C 179.163 179.163 178.402 0.761 RESID 132 (R): CA 59.443 59.443 59.622 -0.179 RESID 132 (R): CB 28.311 28.311 29.909 -1.598 RESID 132 (R): H 7.444 7.444 7.860 -0.416 RESID 133 (W): N 122.208 122.208 118.792 3.416 RESID 133 (W): C 178.412 178.412 179.065 -0.653 RESID 133 (W): CA 57.982 57.982 58.745 -0.763 RESID 133 (W): CB 28.473 28.473 28.342 0.131 RESID 133 (W): H 7.848 7.848 7.613 0.235 RESID 134 (I): N 119.377 119.377 120.290 -0.913 RESID 134 (I): C 178.229 178.229 178.387 -0.158 RESID 134 (I): CA 64.967 64.967 65.629 -0.662 RESID 134 (I): CB 36.899 36.899 37.626 -0.727 RESID 134 (I): H 8.366 8.366 7.942 0.424 RESID 135 (I): N 121.583 121.583 119.924 1.659 RESID 135 (I): C 178.458 178.458 177.913 0.545 RESID 135 (I): CA 65.759 65.759 65.544 0.215 RESID 135 (I): CB 36.560 36.560 37.705 -1.145 RESID 135 (I): H 8.721 8.721 8.131 0.590 RESID 136 (L): N 122.910 122.910 121.247 1.663 RESID 136 (L): C 180.667 180.667 178.833 1.834 RESID 136 (L): CA 58.390 58.390 57.927 0.463 RESID 136 (L): CB 40.278 40.278 41.743 -1.465 RESID 136 (L): H 8.195 8.195 8.236 -0.041 RESID 137 (G): N 108.295 108.295 107.193 1.102 RESID 137 (G): C 175.559 175.559 176.040 -0.481 RESID 137 (G): CA 47.061 47.061 47.241 -0.180 RESID 137 (G): H 8.105 8.105 8.031 0.074 RESID 138 (L): N 123.082 123.082 122.672 0.410 RESID 138 (L): C 178.850 178.850 178.945 -0.095 RESID 138 (L): CA 57.568 57.568 57.618 -0.050 RESID 138 (L): CB 40.986 40.986 41.497 -0.511 RESID 138 (L): H 9.333 9.333 8.273 1.060 RESID 139 (N): N 117.938 117.938 117.956 -0.018 RESID 139 (N): C 177.742 177.742 177.786 -0.044 RESID 139 (N): CA 56.583 56.583 56.838 -0.255 RESID 139 (N): CB 38.574 38.574 38.152 0.422 RESID 139 (N): H 8.607 8.607 8.355 0.252 RESID 140 (K): N 119.634 119.634 120.770 -1.136 RESID 140 (K): C 178.941 178.941 178.869 0.072 RESID 140 (K): CA 59.532 59.532 58.391 1.141 RESID 140 (K): CB 31.590 31.590 32.110 -0.520 RESID 140 (K): H 7.489 7.489 7.545 -0.056 RESID 141 (I): N 120.495 120.495 120.208 0.287 RESID 141 (I): C 178.242 178.242 178.198 0.044 RESID 141 (I): CA 64.715 64.715 65.289 -0.574 RESID 141 (I): CB 37.361 37.361 38.144 -0.783 RESID 141 (I): H 7.820 7.820 8.010 -0.190 RESID 142 (V): N 118.963 118.963 118.470 0.493 RESID 142 (V): C 178.837 178.837 177.846 0.991 RESID 142 (V): CA 65.102 65.102 65.790 -0.688 RESID 142 (V): CB 30.802 30.802 31.077 -0.275 RESID 142 (V): H 8.420 8.420 8.163 0.257 RESID 143 (R): N 118.110 118.110 118.563 -0.453 RESID 143 (R): C 177.905 177.905 177.963 -0.058 RESID 143 (R): CA 58.020 58.020 57.766 0.254 RESID 143 (R): CB 29.103 29.103 29.992 -0.889 RESID 143 (R): H 7.513 7.513 8.030 -0.517 RESID 144 (M): N 118.063 118.063 115.941 2.122 RESID 144 (M): CA 57.002 57.002 55.967 1.035 RESID 144 (M): CB 31.937 31.937 33.091 -1.154 RESID 144 (M): H 7.708 7.708 7.460 0.248 RESID 150 (I): C 175.950 175.950 177.276 -1.326 RESID 150 (I): CA 54.937 54.937 62.460 -7.523 RESID 151 (L): N 121.739 121.739 121.760 -0.021 RESID 151 (L): C 179.081 179.081 177.253 1.828 RESID 151 (L): CA 57.887 57.887 57.572 0.315 RESID 151 (L): CB 40.276 40.276 42.228 -1.952 RESID 151 (L): H 8.088 8.088 8.219 -0.131 RESID 152 (D): N 116.919 116.919 115.686 1.233 RESID 152 (D): CA 54.733 54.733 52.885 1.849 RESID 152 (D): CB 37.577 37.577 40.864 -3.287 RESID 152 (D): H 8.280 8.280 8.045 0.235 RESID 154 (R): C 175.767 175.767 175.178 0.589 RESID 154 (R): CA 53.765 53.765 53.957 -0.192 RESID 154 (R): CB 31.828 31.828 32.705 -0.877 RESID 155 (Q): N 127.597 127.597 124.858 2.739 RESID 155 (Q): C 177.138 177.138 175.408 1.730 RESID 155 (Q): CA 55.402 55.402 55.900 -0.498 RESID 155 (Q): CB 26.369 26.369 29.364 -2.995 RESID 155 (Q): H 7.702 7.702 7.778 -0.076 RESID 156 (G): N 116.971 116.971 112.763 4.208 RESID 156 (G): C 173.487 173.487 175.043 -1.556 RESID 156 (G): CA 44.620 44.620 43.065 1.555 RESID 156 (G): H 9.766 9.766 8.516 1.250 RESID 157 (P): C 177.024 177.024 176.833 0.191 RESID 157 (P): CA 65.236 65.236 64.660 0.576 RESID 158 (K): N 115.398 115.398 114.298 1.100 RESID 158 (K): C 175.647 175.647 175.949 -0.302 RESID 158 (K): CA 53.552 53.552 54.819 -1.267 RESID 158 (K): CB 31.288 31.288 32.145 -0.857 RESID 158 (K): H 8.449 8.449 8.033 0.416 RESID 159 (E): N 126.015 126.015 122.746 3.269 RESID 159 (E): C 174.613 174.613 174.858 -0.245 RESID 159 (E): CA 53.094 53.094 53.900 -0.806 RESID 159 (E): CB 30.960 30.960 29.772 1.188 RESID 159 (E): H 6.965 6.965 7.607 -0.642 RESID 160 (P): C 177.549 177.549 177.237 0.312 RESID 160 (P): CA 62.981 62.981 63.267 -0.286 RESID 160 (P): CB 31.569 31.569 32.195 -0.626 RESID 161 (F): N 128.330 128.330 124.856 3.474 RESID 161 (F): C 176.802 176.802 177.155 -0.353 RESID 161 (F): CA 62.509 62.509 62.194 0.315 RESID 161 (F): CB 38.425 38.425 39.665 -1.240 RESID 161 (F): H 9.365 9.365 9.166 0.199 RESID 162 (R): N 115.935 115.935 117.569 -1.634 RESID 162 (R): C 177.306 177.306 177.718 -0.412 RESID 162 (R): CA 59.309 59.309 59.417 -0.108 RESID 162 (R): CB 28.973 28.973 29.591 -0.618 RESID 162 (R): H 8.955 8.955 8.283 0.672 RESID 163 (D): N 119.341 119.341 119.700 -0.359 RESID 163 (D): C 178.200 178.200 177.828 0.372 RESID 163 (D): CA 56.673 56.673 56.612 0.061 RESID 163 (D): CB 39.404 39.404 40.779 -1.375 RESID 163 (D): H 6.915 6.915 7.706 -0.791 RESID 164 (Y): N 124.517 124.517 121.399 3.118 RESID 164 (Y): C 176.010 176.010 177.167 -1.157 RESID 164 (Y): CA 59.022 59.022 61.045 -2.023 RESID 164 (Y): CB 37.334 37.334 38.288 -0.954 RESID 164 (Y): H 7.449 7.449 7.615 -0.166 RESID 165 (V): N 120.308 120.308 118.524 1.784 RESID 165 (V): C 177.809 177.809 177.969 -0.160 RESID 165 (V): CA 66.119 66.119 66.902 -0.783 RESID 165 (V): CB 30.516 30.516 30.481 0.035 RESID 165 (V): H 8.233 8.233 7.950 0.283 RESID 166 (D): N 118.556 118.556 119.727 -1.171 RESID 166 (D): C 178.967 178.967 178.469 0.498 RESID 166 (D): CA 57.397 57.397 57.563 -0.166 RESID 166 (D): CB 40.402 40.402 40.892 -0.491 RESID 166 (D): H 7.477 7.477 7.844 -0.367 RESID 167 (R): N 119.305 119.305 119.577 -0.272 RESID 167 (R): C 179.130 179.130 178.619 0.511 RESID 167 (R): CA 59.632 59.632 58.836 0.796 RESID 167 (R): CB 29.301 29.301 29.858 -0.557 RESID 167 (R): H 7.763 7.763 7.878 -0.115 RESID 168 (F): N 124.615 124.615 121.769 2.846 RESID 168 (F): CA 61.879 61.879 61.451 0.428 RESID 168 (F): H 8.964 8.964 8.562 0.402 RESID 193 (N): C 175.073 175.073 173.966 1.107 RESID 193 (N): CA 52.412 52.412 52.519 -0.107 RESID 193 (N): CB 37.527 37.527 39.667 -2.140 RESID 194 (A): N 124.930 124.930 122.088 2.842 RESID 194 (A): C 175.707 175.707 175.786 -0.079 RESID 194 (A): CA 51.299 51.299 52.058 -0.759 RESID 194 (A): CB 17.885 17.885 19.903 -2.018 RESID 194 (A): H 7.170 7.170 7.493 -0.323 RESID 195 (N): N 119.594 119.594 117.546 2.048 RESID 195 (N): C 172.979 172.979 175.353 -2.374 RESID 195 (N): CA 50.967 50.967 52.040 -1.073 RESID 195 (N): CB 34.808 34.808 38.078 -3.269 RESID 195 (N): H 8.983 8.983 8.280 0.703 RESID 196 (P): C 178.957 178.957 178.168 0.789 RESID 196 (P): CA 66.313 66.313 66.017 0.296 RESID 196 (P): CB 31.188 31.188 31.796 -0.608 RESID 197 (D): N 115.874 115.874 116.468 -0.594 RESID 197 (D): C 179.114 179.114 178.019 1.095 RESID 197 (D): CA 56.882 56.882 56.562 0.320 RESID 197 (D): CB 40.320 40.320 40.697 -0.377 RESID 197 (D): H 7.625 7.625 9.489 -1.864 RESID 198 (C): N 116.924 116.924 119.512 -2.588 RESID 198 (C): C 176.465 176.465 175.964 0.501 RESID 198 (C): CA 63.169 63.169 61.185 1.984 RESID 198 (C): CB 27.167 27.167 27.679 -0.512 RESID 198 (C): H 8.464 8.464 7.740 0.724 RESID 199 (K): N 122.133 122.133 120.984 1.149 RESID 199 (K): C 178.115 178.115 178.408 -0.293 RESID 199 (K): CA 60.964 60.964 60.299 0.665 RESID 199 (K): CB 31.361 31.361 32.204 -0.843 RESID 199 (K): H 9.412 9.412 8.489 0.923 RESID 200 (T): N 113.262 113.262 115.031 -1.769 RESID 200 (T): C 176.415 176.415 176.366 0.049 RESID 200 (T): CA 66.219 66.219 66.492 -0.273 RESID 200 (T): CB 68.297 68.297 68.407 -0.110 RESID 200 (T): H 7.494 7.494 7.642 -0.148 RESID 201 (I): N 122.732 122.732 120.105 2.627 RESID 201 (I): C 178.415 178.415 178.164 0.251 RESID 201 (I): CA 63.967 63.967 62.932 1.035 RESID 201 (I): CB 37.242 37.242 37.135 0.107 RESID 201 (I): H 6.728 6.728 7.146 -0.418 RESID 202 (L): N 119.251 119.251 120.722 -1.471 RESID 202 (L): C 180.658 180.658 179.171 1.487 RESID 202 (L): CA 57.064 57.064 57.870 -0.806 RESID 202 (L): CB 40.987 40.987 41.330 -0.343 RESID 202 (L): H 8.385 8.385 8.540 -0.155 RESID 203 (K): N 119.240 119.240 118.611 0.629 RESID 203 (K): C 178.347 178.347 177.092 1.255 RESID 203 (K): CA 58.297 58.297 57.965 0.332 RESID 203 (K): CB 30.704 30.704 32.535 -1.831 RESID 203 (K): H 8.395 8.395 8.466 -0.071 RESID 204 (A): N 120.584 120.584 121.098 -0.514 RESID 204 (A): C 178.811 178.811 177.586 1.225 RESID 204 (A): CA 52.939 52.939 51.775 1.165 RESID 204 (A): CB 17.462 17.462 19.314 -1.852 RESID 204 (A): H 7.115 7.115 7.423 -0.308 RESID 205 (L): N 118.684 118.684 120.262 -1.578 RESID 205 (L): C 178.468 178.468 177.481 0.987 RESID 205 (L): CA 55.890 55.890 54.115 1.775 RESID 205 (L): CB 41.404 41.404 42.808 -1.404 RESID 205 (L): H 7.352 7.352 7.188 0.164 RESID 206 (G): N 104.984 104.984 107.552 -2.568 RESID 206 (G): C 171.732 171.732 174.629 -2.897 RESID 206 (G): CA 43.912 43.912 44.377 -0.465 RESID 206 (G): H 7.381 7.381 8.369 -0.988 RESID 207 (P): C 178.227 178.227 177.634 0.593 RESID 207 (P): CA 63.017 63.017 63.814 -0.797 RESID 207 (P): CB 30.945 30.945 32.038 -1.093 RESID 208 (G): N 110.320 110.320 106.457 3.863 RESID 208 (G): C 174.622 174.622 173.517 1.105 RESID 208 (G): CA 44.911 44.911 44.412 0.499 RESID 208 (G): H 8.686 8.686 8.287 0.399 RESID 209 (A): N 123.707 123.707 125.499 -1.792 RESID 209 (A): C 177.737 177.737 177.465 0.272 RESID 209 (A): CA 52.003 52.003 52.337 -0.334 RESID 209 (A): CB 18.744 18.744 19.510 -0.766 RESID 209 (A): H 7.150 7.150 7.795 -0.645 RESID 210 (T): N 113.619 113.619 113.989 -0.370 RESID 210 (T): C 175.876 175.876 176.278 -0.402 RESID 210 (T): CA 60.024 60.024 60.942 -0.918 RESID 210 (T): CB 70.901 70.901 70.490 0.411 RESID 210 (T): H 8.527 8.527 7.651 0.876 RESID 211 (L): N 122.955 122.955 123.910 -0.955 RESID 211 (L): C 179.156 179.156 179.071 0.085 RESID 211 (L): CA 57.708 57.708 59.103 -1.395 RESID 211 (L): CB 40.105 40.105 41.478 -1.373 RESID 211 (L): H 8.744 8.744 8.634 0.110 RESID 212 (E): N 117.895 117.895 118.784 -0.889 RESID 212 (E): C 179.562 179.562 178.959 0.603 RESID 212 (E): CA 59.890 59.890 59.855 0.035 RESID 212 (E): CB 28.175 28.175 29.182 -1.007 RESID 212 (E): H 8.475 8.475 8.862 -0.387 RESID 213 (E): N 120.952 120.952 119.688 1.264 RESID 213 (E): C 180.145 180.145 179.215 0.930 RESID 213 (E): CA 58.972 58.972 59.117 -0.145 RESID 213 (E): CB 28.702 28.702 29.530 -0.828 RESID 213 (E): H 7.697 7.697 7.603 0.094 RESID 214 (M): N 120.336 120.336 118.899 1.437 RESID 214 (M): C 177.479 177.479 178.621 -1.142 RESID 214 (M): CA 59.799 59.799 59.951 -0.152 RESID 214 (M): CB 32.189 32.189 32.729 -0.540 RESID 214 (M): H 8.425 8.425 8.353 0.072 RESID 215 (M): N 117.288 117.288 117.704 -0.416 RESID 215 (M): C 179.727 179.727 178.623 1.104 RESID 215 (M): CA 58.940 58.940 59.785 -0.845 RESID 215 (M): CB 31.779 31.779 32.415 -0.636 RESID 215 (M): H 8.724 8.724 8.480 0.244 RESID 216 (T): N 117.071 117.071 116.001 1.070 RESID 216 (T): C 176.723 176.723 177.185 -0.462 RESID 216 (T): CA 66.075 66.075 66.558 -0.483 RESID 216 (T): CB 68.086 68.086 68.505 -0.419 RESID 216 (T): H 8.249 8.249 7.946 0.303 RESID 217 (A): N 123.326 123.326 124.564 -1.238 RESID 217 (A): C 179.598 179.598 178.573 1.025 RESID 217 (A): CA 54.428 54.428 54.523 -0.095 RESID 217 (A): CB 18.026 18.026 18.484 -0.458 RESID 217 (A): H 7.888 7.888 8.175 -0.287 RESID 218 (C): N 111.345 111.345 116.311 -4.966 RESID 218 (C): C 175.569 175.569 173.944 1.625 RESID 218 (C): CA 59.945 59.945 58.315 1.630 RESID 218 (C): CB 27.627 27.627 27.581 0.046 RESID 218 (C): H 7.323 7.323 7.737 -0.414 RESID 219 (Q): N 122.489 122.489 121.617 0.872 RESID 219 (Q): C 176.515 176.515 176.392 0.123 RESID 219 (Q): CA 57.867 57.867 57.307 0.560 RESID 219 (Q): CB 27.685 27.685 28.925 -1.240 RESID 219 (Q): H 7.449 7.449 7.406 0.043 RESID 220 (G): N 109.961 109.961 114.174 -4.213 RESID 220 (G): C 174.537 174.537 174.070 0.467 RESID 220 (G): CA 44.908 44.908 45.458 -0.550 RESID 220 (G): H 8.537 8.537 8.719 -0.182 N HA C CA CB H RESID 3 (V): -0.717 ----- -0.587 -1.801 -1.984 -0.166 RESID 4 (Q): 1.194 ----- 1.352 0.224 0.009 -0.158 RESID 5 (N): 3.451 ----- -0.103 -2.657 -1.652 0.151 RESID 6 (L): -5.171 ----- 0.850 -0.168 -1.659 -0.548 RESID 7 (Q): -1.345 ----- 0.223 0.342 -0.916 -0.773 RESID 8 (G): 2.104 ----- 0.172 -0.140 ----- 0.473 RESID 9 (Q): 1.067 ----- -0.375 -1.345 -0.500 -0.171 RESID 10 (M): -1.433 ----- -0.694 0.193 -0.426 -0.194 RESID 11 (V): 2.211 ----- 0.353 0.324 -0.510 0.119 RESID 12 (H): 2.925 ----- ----- 2.218 1.800 0.902 RESID 13 (Q): 1.512 ----- -0.663 -0.796 0.825 -0.233 RESID 14 (A): -3.332 ----- 0.061 -0.589 -1.542 -0.135 RESID 15 (I): -0.609 ----- -1.481 -0.364 -0.481 -0.266 RESID 16 (S): 1.178 ----- -0.147 -2.165 -0.367 0.154 RESID 17 (P): ----- ----- 0.741 -0.301 -0.665 ----- RESID 18 (R): 0.080 ----- 1.166 -0.758 -0.216 -0.832 RESID 19 (T): 4.926 ----- -0.924 0.543 -0.866 0.298 RESID 20 (L): -0.950 ----- -0.893 -0.029 -1.165 -0.544 RESID 21 (N): -1.024 ----- 0.153 -0.576 -0.772 0.196 RESID 22 (A): -0.902 ----- ----- -0.657 -0.691 -0.289 RESID 23 (W): ----- ----- -2.201 -2.078 ----- ----- RESID 24 (V): 0.071 ----- 0.432 -0.037 -0.540 0.091 RESID 25 (K): -3.114 ----- 0.278 -1.273 -1.506 0.127 RESID 26 (V): ----- ----- -0.602 -0.988 ----- ----- RESID 27 (V): 1.616 ----- 1.375 -0.598 ----- -0.075 RESID 28 (E): 2.082 ----- -0.872 -0.296 -0.382 0.589 RESID 29 (E): -2.578 ----- -0.267 0.103 -0.259 -0.058 RESID 30 (K): -4.234 ----- 0.913 0.919 1.362 -0.008 RESID 31 (A): -0.022 ----- -2.850 -1.825 -1.925 0.408 RESID 32 (F): -2.167 ----- -0.030 1.385 -1.705 -1.133 RESID 33 (S): -3.193 ----- -1.197 0.055 -1.387 -0.400 RESID 34 (P): ----- ----- 0.549 0.486 -0.880 ----- RESID 35 (E): -2.353 ----- -1.112 -0.513 -0.561 0.793 RESID 36 (V): -1.762 ----- -0.960 -1.401 -1.053 0.308 RESID 37 (I): -0.138 ----- 0.310 0.460 -1.010 -0.087 RESID 38 (P): ----- ----- 1.297 -1.082 -1.711 ----- RESID 39 (M): -0.567 ----- -1.189 0.068 -0.716 -0.553 RESID 40 (F): -0.717 ----- 1.396 -0.141 -0.958 -0.225 RESID 41 (S): -0.327 ----- -0.679 -0.212 ----- 0.315 RESID 42 (A): -1.983 ----- 0.506 -0.501 -1.046 0.110 RESID 43 (L): ----- ----- -1.752 -1.259 ----- ----- RESID 44 (S): -2.928 ----- 0.983 -0.769 0.205 -0.443 RESID 45 (E): 3.869 ----- 1.061 0.413 -0.842 -0.040 RESID 46 (G): 5.250 ----- -0.006 0.479 ----- 0.844 RESID 47 (A): -4.511 ----- 1.400 0.651 -0.218 -0.039 RESID 48 (T): -6.821 ----- 0.131 -0.691 0.660 0.604 RESID 49 (P): ----- ----- -1.539 0.535 -1.925 ----- RESID 50 (Q): -0.883 ----- 0.926 0.649 -0.280 0.019 RESID 51 (D): 0.477 ----- -0.771 0.039 0.165 0.317 RESID 52 (L): 0.690 ----- -0.136 -0.591 -2.423 -0.211 RESID 53 (N): 0.495 ----- 0.544 -0.582 -1.782 0.203 RESID 54 (T): 1.797 ----- 0.605 -0.041 -1.022 0.330 RESID 55 (M): 0.179 ----- -0.003 1.853 0.191 -0.056 RESID 56 (L): 0.213 ----- -0.215 0.297 -1.139 0.433 RESID 57 (N): -1.514 ----- -0.928 -1.508 -1.009 -0.256 RESID 58 (T): -3.347 ----- -0.943 -1.643 -0.027 -0.304 RESID 59 (V): 5.920 ----- -0.569 2.231 -1.143 -0.211 RESID 60 (G): 2.610 ----- -0.860 -2.369 ----- 0.637 RESID 61 (G): 0.421 ----- -1.470 -1.080 ----- -0.185 RESID 62 (H): -3.570 ----- ----- -0.437 0.567 0.494 RESID 63 (Q): -4.640 ----- 1.585 0.858 -1.236 0.290 RESID 64 (A): -1.017 ----- 1.209 0.179 -1.088 0.160 RESID 65 (A): -0.046 ----- -0.335 -0.492 -1.177 -0.371 RESID 66 (M): -2.916 ----- 1.008 -2.107 -2.350 -0.200 RESID 67 (Q): 2.499 ----- -0.312 -0.598 -1.707 -0.074 RESID 68 (M): 0.392 ----- 0.941 -1.021 -0.827 -0.180 RESID 69 (L): 2.890 ----- -0.721 0.760 -0.754 -0.099 RESID 70 (K): -0.683 ----- 0.095 -0.982 -1.520 -0.099 RESID 71 (E): 1.473 ----- 0.145 -0.351 -0.734 0.125 RESID 72 (T): 3.476 ----- -0.704 0.592 -0.520 -0.022 RESID 73 (I): -0.752 ----- -1.100 0.082 -0.801 -0.326 RESID 74 (N): -0.830 ----- 1.185 -0.931 -1.375 -0.363 RESID 75 (E): 1.474 ----- 0.951 -0.215 -0.847 0.045 RESID 76 (E): 1.630 ----- 1.049 -0.838 -2.779 -0.025 RESID 77 (A): 3.206 ----- -0.659 -0.524 -1.413 0.264 RESID 78 (A): -0.591 ----- 1.672 -0.706 -1.473 -0.211 RESID 79 (E): 2.898 ----- -0.070 -0.563 -1.258 0.071 RESID 80 (W): -1.053 ----- 1.309 0.187 -0.589 -0.419 RESID 81 (D): 0.311 ----- 0.827 -0.075 -1.828 -0.035 RESID 82 (R): 2.092 ----- 0.075 0.061 -0.650 0.414 RESID 83 (L): 0.184 ----- -0.354 -1.740 -0.938 -0.197 RESID 84 (H): 1.965 ----- ----- 0.071 -2.143 -0.303 RESID 85 (P): ----- ----- 0.650 0.304 -1.268 ----- RESID 86 (V): -0.028 ----- 1.197 -1.229 -0.280 -0.058 RESID 87 (H): -0.738 ----- ----- -0.086 -1.576 0.307 RESID 88 (A): -1.019 ----- -0.379 -0.726 -1.181 -0.052 RESID 89 (G): 0.566 ----- -1.746 -0.361 ----- -0.248 RESID 90 (P): ----- ----- 0.980 0.097 -1.077 ----- RESID 91 (I): 0.082 ----- -0.305 -0.020 -0.186 0.049 RESID 92 (A): 0.211 ----- -1.869 -0.851 -1.481 -0.088 RESID 93 (P): ----- ----- 1.067 -0.953 -1.248 ----- RESID 94 (G): 8.143 ----- 0.322 0.129 ----- 0.572 RESID 95 (Q): 1.424 ----- 0.249 -0.512 -1.874 0.050 RESID 96 (M): 1.920 ----- 0.536 -0.230 -1.304 0.075 RESID 97 (R): -3.171 ----- -0.840 -1.829 -2.184 0.124 RESID 98 (E): -1.712 ----- -0.431 -1.446 -1.033 -0.098 RESID 99 (P): ----- ----- 1.199 0.119 ----- ----- RESID 100 (R): 1.128 ----- 0.198 -2.105 -3.022 1.067 RESID 101 (G): 8.574 ----- 0.133 0.368 ----- 2.317 RESID 102 (S): -0.141 ----- 0.769 -0.068 -0.885 0.790 RESID 103 (D): -0.348 ----- 1.716 -0.794 0.320 -0.025 RESID 104 (I): 7.074 ----- -3.746 1.282 -1.675 -0.066 RESID 105 (A): -5.612 ----- -0.292 -1.430 -1.522 -0.605 RESID 106 (G): -4.037 ----- -1.655 -1.015 ----- -0.390 RESID 107 (T): 1.287 ----- 0.982 -0.600 -0.838 0.354 RESID 108 (T): -6.401 ----- -0.638 -1.044 -0.951 -0.614 RESID 109 (S): -4.284 ----- 0.286 -3.069 -0.118 -0.488 RESID 110 (T): 1.652 ----- 0.201 -0.525 -0.754 0.883 RESID 111 (L): -0.673 ----- -0.407 -0.831 -1.106 -0.147 RESID 112 (Q): -0.835 ----- 1.204 -0.229 -0.725 -0.482 RESID 113 (E): 1.687 ----- -1.315 -0.334 -0.317 -0.094 RESID 114 (Q): -1.633 ----- -0.413 0.132 -1.988 -0.223 RESID 115 (I): -1.585 ----- 1.396 0.162 -0.366 -0.071 RESID 116 (G): 3.296 ----- -0.505 -0.143 ----- -0.116 RESID 117 (W): -1.129 ----- 0.550 2.133 -2.310 0.154 RESID 118 (M): -1.348 ----- 0.024 1.416 1.362 0.062 RESID 119 (T): -3.878 ----- -0.873 -0.995 0.126 0.034 RESID 120 (H): -0.531 ----- ----- -0.265 -2.852 -0.595 RESID 121 (N): -0.160 ----- -0.649 -2.318 0.817 0.039 RESID 123 (P): ----- ----- 1.153 0.893 -0.388 ----- RESID 124 (I): 0.846 ----- 1.449 1.506 -0.706 -0.492 RESID 125 (P): ----- ----- -1.155 0.195 -1.738 ----- RESID 126 (V): -0.658 ----- -0.456 -0.331 -1.058 0.926 RESID 127 (G): -1.986 ----- -0.906 -0.650 ----- -0.976 RESID 128 (E): -0.467 ----- 0.547 -1.969 -0.762 -0.088 RESID 129 (I): 0.940 ----- -1.002 -0.180 -0.579 0.017 RESID 130 (Y): -2.203 ----- 1.241 -3.921 -1.878 -0.422 RESID 131 (K): -2.668 ----- -1.008 0.320 -1.040 0.148 RESID 132 (R): -1.605 ----- 0.761 -0.179 -1.598 -0.416 RESID 133 (W): 3.416 ----- -0.653 -0.763 0.131 0.235 RESID 134 (I): -0.913 ----- -0.158 -0.662 -0.727 0.424 RESID 135 (I): 1.659 ----- 0.545 0.215 -1.145 0.590 RESID 136 (L): 1.663 ----- 1.834 0.463 -1.465 -0.041 RESID 137 (G): 1.102 ----- -0.481 -0.180 ----- 0.074 RESID 138 (L): 0.410 ----- -0.095 -0.050 -0.511 1.060 RESID 139 (N): -0.018 ----- -0.044 -0.255 0.422 0.252 RESID 140 (K): -1.136 ----- 0.072 1.141 -0.520 -0.056 RESID 141 (I): 0.287 ----- 0.044 -0.574 -0.783 -0.190 RESID 142 (V): 0.493 ----- 0.991 -0.688 -0.275 0.257 RESID 143 (R): -0.453 ----- -0.058 0.254 -0.889 -0.517 RESID 144 (M): 2.122 ----- ----- 1.035 -1.154 0.248 RESID 150 (I): ----- ----- -1.326 -7.523 ----- ----- RESID 151 (L): -0.021 ----- 1.828 0.315 -1.952 -0.131 RESID 152 (D): 1.233 ----- ----- 1.849 -3.287 0.235 RESID 154 (R): ----- ----- 0.589 -0.192 -0.877 ----- RESID 155 (Q): 2.739 ----- 1.730 -0.498 -2.995 -0.076 RESID 156 (G): 4.208 ----- -1.556 1.555 ----- 1.250 RESID 157 (P): ----- ----- 0.191 0.576 ----- ----- RESID 158 (K): 1.100 ----- -0.302 -1.267 -0.857 0.416 RESID 159 (E): 3.269 ----- -0.245 -0.806 1.188 -0.642 RESID 160 (P): ----- ----- 0.312 -0.286 -0.626 ----- RESID 161 (F): 3.474 ----- -0.353 0.315 -1.240 0.199 RESID 162 (R): -1.634 ----- -0.412 -0.108 -0.618 0.672 RESID 163 (D): -0.359 ----- 0.372 0.061 -1.375 -0.791 RESID 164 (Y): 3.118 ----- -1.157 -2.023 -0.954 -0.166 RESID 165 (V): 1.784 ----- -0.160 -0.783 0.035 0.283 RESID 166 (D): -1.171 ----- 0.498 -0.166 -0.491 -0.367 RESID 167 (R): -0.272 ----- 0.511 0.796 -0.557 -0.115 RESID 168 (F): 2.846 ----- ----- 0.428 ----- 0.402 RESID 193 (N): ----- ----- 1.107 -0.107 -2.140 ----- RESID 194 (A): 2.842 ----- -0.079 -0.759 -2.018 -0.323 RESID 195 (N): 2.048 ----- -2.374 -1.073 -3.269 0.703 RESID 196 (P): ----- ----- 0.789 0.296 -0.608 ----- RESID 197 (D): -0.594 ----- 1.095 0.320 -0.377 -1.864 RESID 198 (C): -2.588 ----- 0.501 1.984 -0.512 0.724 RESID 199 (K): 1.149 ----- -0.293 0.665 -0.843 0.923 RESID 200 (T): -1.769 ----- 0.049 -0.273 -0.110 -0.148 RESID 201 (I): 2.627 ----- 0.251 1.035 0.107 -0.418 RESID 202 (L): -1.471 ----- 1.487 -0.806 -0.343 -0.155 RESID 203 (K): 0.629 ----- 1.255 0.332 -1.831 -0.071 RESID 204 (A): -0.514 ----- 1.225 1.165 -1.852 -0.308 RESID 205 (L): -1.578 ----- 0.987 1.775 -1.404 0.164 RESID 206 (G): -2.568 ----- -2.897 -0.465 ----- -0.988 RESID 207 (P): ----- ----- 0.593 -0.797 -1.093 ----- RESID 208 (G): 3.863 ----- 1.105 0.499 ----- 0.399 RESID 209 (A): -1.792 ----- 0.272 -0.334 -0.766 -0.645 RESID 210 (T): -0.370 ----- -0.402 -0.918 0.411 0.876 RESID 211 (L): -0.955 ----- 0.085 -1.395 -1.373 0.110 RESID 212 (E): -0.889 ----- 0.603 0.035 -1.007 -0.387 RESID 213 (E): 1.264 ----- 0.930 -0.145 -0.828 0.094 RESID 214 (M): 1.437 ----- -1.142 -0.152 -0.540 0.072 RESID 215 (M): -0.416 ----- 1.104 -0.845 -0.636 0.244 RESID 216 (T): 1.070 ----- -0.462 -0.483 -0.419 0.303 RESID 217 (A): -1.238 ----- 1.025 -0.095 -0.458 -0.287 RESID 218 (C): -4.966 ----- 1.625 1.630 0.046 -0.414 RESID 219 (Q): 0.872 ----- 0.123 0.560 -1.240 0.043 RESID 220 (G): -4.213 ----- 0.467 -0.550 ----- -0.182 DATA CS_STAT_INFO N RMS: 2.534 ppm Count: 168 Average Difference: -0.068 +/- 2.541 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.993 ppm Count: 179 Average Difference: -0.049 +/- 0.994 ppm DATA CS_STAT_INFO CA RMS: 1.146 ppm Count: 188 Average Difference: 0.302 +/- 1.109 ppm DATA CS_STAT_INFO CB RMS: 1.294 ppm Count: 164 Average Difference: 0.940 +/- 0.892 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 168 Average Difference: -0.016 +/- 0.481 ppm ############################################################################ For conformer 79: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 121.141 0.656 RESID 2 (I): C 175.076 175.076 174.104 0.972 RESID 2 (I): CA 60.065 60.065 59.151 0.914 RESID 2 (I): CB 36.922 36.922 39.813 -2.891 RESID 2 (I): H 8.833 8.833 8.253 0.580 RESID 3 (V): N 123.386 123.386 126.831 -3.445 RESID 3 (V): C 173.600 173.600 173.748 -0.148 RESID 3 (V): CA 58.889 58.889 60.602 -1.714 RESID 3 (V): CB 34.329 34.329 36.290 -1.961 RESID 3 (V): H 8.866 8.866 9.021 -0.155 RESID 4 (Q): N 122.509 122.509 122.064 0.445 RESID 4 (Q): C 176.878 176.878 175.633 1.245 RESID 4 (Q): CA 54.598 54.598 54.610 -0.012 RESID 4 (Q): CB 29.830 29.830 30.741 -0.911 RESID 4 (Q): H 8.295 8.295 8.520 -0.225 RESID 5 (N): N 124.919 124.919 123.291 1.628 RESID 5 (N): C 177.265 177.265 177.695 -0.430 RESID 5 (N): CA 50.735 50.735 53.444 -2.709 RESID 5 (N): CB 38.044 38.044 39.449 -1.405 RESID 5 (N): H 8.826 8.826 8.875 -0.049 RESID 6 (L): N 119.054 119.054 123.450 -4.396 RESID 6 (L): C 178.117 178.117 177.690 0.427 RESID 6 (L): CA 57.091 57.091 57.090 0.001 RESID 6 (L): CB 40.486 40.486 40.904 -0.418 RESID 6 (L): H 8.122 8.122 8.712 -0.590 RESID 7 (Q): N 116.418 116.418 117.214 -0.796 RESID 7 (Q): C 176.219 176.219 176.429 -0.210 RESID 7 (Q): CA 55.744 55.744 55.685 0.059 RESID 7 (Q): CB 27.704 27.704 28.556 -0.852 RESID 7 (Q): H 7.508 7.508 8.022 -0.514 RESID 8 (G): N 108.195 108.195 106.191 2.004 RESID 8 (G): C 174.173 174.173 173.972 0.201 RESID 8 (G): CA 44.989 44.989 45.179 -0.190 RESID 8 (G): H 8.030 8.030 7.549 0.481 RESID 9 (Q): N 120.479 120.479 119.197 1.282 RESID 9 (Q): C 175.131 175.131 175.573 -0.442 RESID 9 (Q): CA 53.889 53.889 55.048 -1.159 RESID 9 (Q): CB 28.735 28.735 29.152 -0.417 RESID 9 (Q): H 7.856 7.856 8.041 -0.185 RESID 10 (M): N 121.290 121.290 122.648 -1.358 RESID 10 (M): C 175.928 175.928 176.535 -0.607 RESID 10 (M): CA 53.759 53.759 54.031 -0.272 RESID 10 (M): CB 30.347 30.347 30.973 -0.626 RESID 10 (M): H 8.403 8.403 8.614 -0.211 RESID 11 (V): N 120.364 120.364 115.895 4.469 RESID 11 (V): C 174.208 174.208 173.896 0.312 RESID 11 (V): CA 59.235 59.235 58.424 0.811 RESID 11 (V): CB 34.606 34.606 35.566 -0.960 RESID 11 (V): H 9.036 9.036 8.846 0.190 RESID 12 (H): N 121.877 121.877 122.443 -0.566 RESID 12 (H): CA 56.827 56.827 55.777 1.050 RESID 12 (H): CB 31.713 31.713 30.605 1.108 RESID 12 (H): H 8.642 8.642 8.625 0.017 RESID 13 (Q): N 126.102 126.102 127.122 -1.020 RESID 13 (Q): C 173.703 173.703 173.600 0.103 RESID 13 (Q): CA 53.626 53.626 53.991 -0.365 RESID 13 (Q): CB 31.524 31.524 30.829 0.695 RESID 13 (Q): H 7.905 7.905 7.751 0.154 RESID 14 (A): N 125.798 125.798 128.563 -2.765 RESID 14 (A): C 178.115 178.115 177.979 0.136 RESID 14 (A): CA 51.739 51.739 52.221 -0.482 RESID 14 (A): CB 18.009 18.009 19.555 -1.546 RESID 14 (A): H 8.248 8.248 8.247 0.001 RESID 15 (I): N 121.853 121.853 122.982 -1.129 RESID 15 (I): C 174.670 174.670 176.682 -2.012 RESID 15 (I): CA 61.604 61.604 61.612 -0.008 RESID 15 (I): CB 37.613 37.613 38.224 -0.611 RESID 15 (I): H 8.207 8.207 8.504 -0.297 RESID 16 (S): N 123.681 123.681 122.401 1.280 RESID 16 (S): C 174.298 174.298 174.282 0.016 RESID 16 (S): CA 55.823 55.823 57.119 -1.296 RESID 16 (S): CB 63.057 63.057 63.436 -0.379 RESID 16 (S): H 8.391 8.391 8.387 0.004 RESID 17 (P): C 178.827 178.827 178.188 0.639 RESID 17 (P): CA 65.038 65.038 65.399 -0.361 RESID 17 (P): CB 31.142 31.142 31.773 -0.631 RESID 18 (R): N 116.467 116.467 115.854 0.613 RESID 18 (R): C 179.351 179.351 178.655 0.696 RESID 18 (R): CA 58.853 58.853 58.762 0.091 RESID 18 (R): CB 28.926 28.926 29.412 -0.486 RESID 18 (R): H 7.914 7.914 8.468 -0.554 RESID 19 (T): N 119.838 119.838 118.497 1.341 RESID 19 (T): C 175.796 175.796 176.679 -0.883 RESID 19 (T): CA 65.919 65.919 66.849 -0.930 RESID 19 (T): CB 67.762 67.762 68.613 -0.851 RESID 19 (T): H 7.620 7.620 7.767 -0.147 RESID 20 (L): N 121.383 121.383 121.912 -0.529 RESID 20 (L): C 178.591 178.591 179.390 -0.799 RESID 20 (L): CA 57.802 57.802 58.492 -0.690 RESID 20 (L): CB 40.426 40.426 41.774 -1.348 RESID 20 (L): H 7.963 7.963 8.529 -0.566 RESID 21 (N): N 116.284 116.284 117.581 -1.297 RESID 21 (N): C 177.526 177.526 177.615 -0.089 RESID 21 (N): CA 55.679 55.679 56.549 -0.870 RESID 21 (N): CB 37.657 37.657 38.227 -0.570 RESID 21 (N): H 8.518 8.518 8.324 0.194 RESID 22 (A): N 122.464 122.464 123.735 -1.271 RESID 22 (A): CA 54.486 54.486 55.122 -0.636 RESID 22 (A): CB 17.409 17.409 18.114 -0.705 RESID 22 (A): H 7.686 7.686 8.039 -0.353 RESID 23 (W): C 175.906 175.906 178.098 -2.192 RESID 23 (W): CA 58.118 58.118 60.214 -2.096 RESID 24 (V): N 118.364 118.364 118.399 -0.035 RESID 24 (V): C 178.306 178.306 178.083 0.223 RESID 24 (V): CA 66.121 66.121 65.967 0.154 RESID 24 (V): CB 30.675 30.675 31.180 -0.505 RESID 24 (V): H 8.211 8.211 8.130 0.081 RESID 25 (K): N 118.058 118.058 121.210 -3.152 RESID 25 (K): C 178.704 178.704 179.016 -0.312 RESID 25 (K): CA 58.386 58.386 59.420 -1.034 RESID 25 (K): CB 30.792 30.792 32.339 -1.547 RESID 25 (K): H 7.664 7.664 7.511 0.153 RESID 26 (V): C 177.469 177.469 177.829 -0.360 RESID 26 (V): CA 65.601 65.601 66.773 -1.172 RESID 27 (V): N 120.450 120.450 119.182 1.268 RESID 27 (V): C 179.017 179.017 177.952 1.065 RESID 27 (V): CA 65.332 65.332 66.141 -0.809 RESID 27 (V): H 7.267 7.267 7.359 -0.092 RESID 28 (E): N 120.013 120.013 118.667 1.346 RESID 28 (E): C 178.548 178.548 179.452 -0.904 RESID 28 (E): CA 58.829 58.829 59.301 -0.472 RESID 28 (E): CB 28.996 28.996 29.449 -0.453 RESID 28 (E): H 8.152 8.152 7.545 0.607 RESID 29 (E): N 116.341 116.341 118.086 -1.745 RESID 29 (E): C 178.425 178.425 178.492 -0.067 RESID 29 (E): CA 58.074 58.074 57.625 0.449 RESID 29 (E): CB 29.963 29.963 30.211 -0.248 RESID 29 (E): H 8.016 8.016 8.109 -0.093 RESID 30 (K): N 115.917 115.917 119.821 -3.904 RESID 30 (K): C 176.723 176.723 175.575 1.148 RESID 30 (K): CA 54.979 54.979 54.172 0.807 RESID 30 (K): CB 31.428 31.428 30.240 1.188 RESID 30 (K): H 8.305 8.305 8.295 0.010 RESID 31 (A): N 123.568 123.568 123.146 0.422 RESID 31 (A): C 174.002 174.002 176.900 -2.898 RESID 31 (A): CA 52.659 52.659 54.429 -1.770 RESID 31 (A): CB 16.561 16.561 18.631 -2.070 RESID 31 (A): H 7.776 7.776 7.285 0.491 RESID 32 (F): N 113.734 113.734 117.315 -3.581 RESID 32 (F): C 174.655 174.655 174.555 0.100 RESID 32 (F): CA 57.609 57.609 56.025 1.584 RESID 32 (F): CB 36.684 36.684 38.160 -1.476 RESID 32 (F): H 7.165 7.165 8.206 -1.041 RESID 33 (S): N 114.771 114.771 118.978 -4.207 RESID 33 (S): C 173.330 173.330 174.214 -0.884 RESID 33 (S): CA 56.575 56.575 58.083 -1.508 RESID 33 (S): CB 62.710 62.710 63.233 -0.523 RESID 33 (S): H 7.103 7.103 7.623 -0.520 RESID 34 (P): C 178.587 178.587 178.285 0.302 RESID 34 (P): CA 65.758 65.758 65.367 0.392 RESID 34 (P): CB 30.853 30.853 31.735 -0.882 RESID 35 (E): N 116.146 116.146 116.824 -0.678 RESID 35 (E): C 177.344 177.344 178.818 -1.474 RESID 35 (E): CA 58.325 58.325 58.996 -0.671 RESID 35 (E): CB 28.896 28.896 28.679 0.217 RESID 35 (E): H 8.524 8.524 8.897 -0.373 RESID 36 (V): N 117.234 117.234 119.926 -2.692 RESID 36 (V): C 176.812 176.812 177.732 -0.920 RESID 36 (V): CA 64.662 64.662 66.095 -1.433 RESID 36 (V): CB 30.815 30.815 31.707 -0.892 RESID 36 (V): H 8.182 8.182 7.963 0.219 RESID 37 (I): N 119.576 119.576 120.433 -0.857 RESID 37 (I): C 175.364 175.364 174.955 0.409 RESID 37 (I): CA 67.294 67.294 67.112 0.181 RESID 37 (I): CB 34.073 34.073 35.545 -1.472 RESID 37 (I): H 7.438 7.438 7.527 -0.089 RESID 38 (P): C 180.208 180.208 179.049 1.159 RESID 38 (P): CA 64.949 64.949 65.953 -1.004 RESID 38 (P): CB 29.647 29.647 31.588 -1.941 RESID 39 (M): N 116.366 116.366 116.594 -0.228 RESID 39 (M): C 177.328 177.328 178.338 -1.010 RESID 39 (M): CA 57.774 57.774 57.391 0.383 RESID 39 (M): CB 31.107 31.107 31.611 -0.504 RESID 39 (M): H 7.018 7.018 7.533 -0.515 RESID 40 (F): N 120.980 120.980 120.979 0.001 RESID 40 (F): C 178.739 178.739 177.262 1.477 RESID 40 (F): CA 61.458 61.458 61.673 -0.215 RESID 40 (F): CB 37.615 37.615 38.858 -1.243 RESID 40 (F): H 8.748 8.748 8.945 -0.197 RESID 41 (S): N 114.837 114.837 115.243 -0.406 RESID 41 (S): C 175.784 175.784 176.560 -0.776 RESID 41 (S): CA 61.979 61.979 60.974 1.005 RESID 41 (S): H 8.327 8.327 8.134 0.193 RESID 42 (A): N 122.409 122.409 125.187 -2.778 RESID 42 (A): C 180.423 180.423 180.144 0.279 RESID 42 (A): CA 54.191 54.191 54.383 -0.192 RESID 42 (A): CB 17.418 17.418 18.807 -1.389 RESID 42 (A): H 7.703 7.703 7.584 0.119 RESID 43 (L): C 176.663 176.663 177.742 -1.079 RESID 43 (L): CA 55.701 55.701 56.537 -0.836 RESID 44 (S): N 109.630 109.630 110.794 -1.164 RESID 44 (S): C 174.789 174.789 173.510 1.279 RESID 44 (S): CA 57.060 57.060 58.141 -1.081 RESID 44 (S): CB 62.801 62.801 62.954 -0.153 RESID 44 (S): H 7.083 7.083 7.342 -0.259 RESID 45 (E): N 125.573 125.573 122.342 3.231 RESID 45 (E): C 178.209 178.209 177.537 0.672 RESID 45 (E): CA 57.828 57.828 57.798 0.030 RESID 45 (E): CB 28.286 28.286 29.517 -1.231 RESID 45 (E): H 7.005 7.005 7.156 -0.151 RESID 46 (G): N 115.883 115.883 110.853 5.030 RESID 46 (G): C 174.335 174.335 173.876 0.459 RESID 46 (G): CA 45.438 45.438 45.287 0.151 RESID 46 (G): H 9.218 9.218 8.538 0.680 RESID 47 (A): N 120.289 120.289 124.593 -4.304 RESID 47 (A): C 178.457 178.457 177.252 1.205 RESID 47 (A): CA 52.699 52.699 52.005 0.694 RESID 47 (A): CB 19.300 19.300 19.364 -0.064 RESID 47 (A): H 7.425 7.425 7.457 -0.032 RESID 48 (T): N 109.456 109.456 115.878 -6.422 RESID 48 (T): C 174.625 174.625 174.537 0.088 RESID 48 (T): CA 59.497 59.497 59.686 -0.189 RESID 48 (T): CB 68.913 68.913 68.707 0.206 RESID 48 (T): H 8.714 8.714 8.129 0.585 RESID 49 (P): C 176.943 176.943 178.714 -1.771 RESID 49 (P): CA 66.751 66.751 66.276 0.475 RESID 49 (P): CB 29.736 29.736 31.634 -1.898 RESID 50 (Q): N 116.430 116.430 117.072 -0.642 RESID 50 (Q): C 178.919 178.919 177.967 0.952 RESID 50 (Q): CA 59.693 59.693 59.041 0.652 RESID 50 (Q): CB 28.084 28.084 27.975 0.109 RESID 50 (Q): H 8.343 8.343 8.106 0.237 RESID 51 (D): N 120.777 120.777 120.413 0.364 RESID 51 (D): C 178.224 178.224 178.974 -0.750 RESID 51 (D): CA 57.243 57.243 57.323 -0.080 RESID 51 (D): CB 40.659 40.659 40.571 0.088 RESID 51 (D): H 7.911 7.911 7.631 0.280 RESID 52 (L): N 120.348 120.348 119.667 0.681 RESID 52 (L): C 178.982 178.982 179.145 -0.163 RESID 52 (L): CA 57.719 57.719 58.180 -0.461 RESID 52 (L): CB 39.370 39.370 41.746 -2.376 RESID 52 (L): H 8.047 8.047 8.326 -0.279 RESID 53 (N): N 118.184 118.184 117.059 1.125 RESID 53 (N): C 178.149 178.149 177.545 0.604 RESID 53 (N): CA 56.040 56.040 56.064 -0.024 RESID 53 (N): CB 36.716 36.716 38.481 -1.765 RESID 53 (N): H 8.598 8.598 8.403 0.195 RESID 54 (T): N 120.221 120.221 117.600 2.621 RESID 54 (T): C 177.093 177.093 176.423 0.670 RESID 54 (T): CA 66.747 66.747 67.162 -0.414 RESID 54 (T): CB 67.605 67.605 68.637 -1.032 RESID 54 (T): H 8.376 8.376 8.031 0.345 RESID 55 (M): N 120.351 120.351 119.862 0.489 RESID 55 (M): C 179.471 179.471 179.454 0.017 RESID 55 (M): CA 59.922 59.922 57.519 2.403 RESID 55 (M): CB 32.091 32.091 31.516 0.575 RESID 55 (M): H 7.899 7.899 7.969 -0.070 RESID 56 (L): N 121.056 121.056 121.144 -0.088 RESID 56 (L): C 178.977 178.977 179.357 -0.380 RESID 56 (L): CA 57.792 57.792 57.569 0.223 RESID 56 (L): CB 40.223 40.223 41.307 -1.084 RESID 56 (L): H 8.531 8.531 8.128 0.403 RESID 57 (N): N 116.462 116.462 118.055 -1.593 RESID 57 (N): C 177.102 177.102 177.773 -0.671 RESID 57 (N): CA 54.773 54.773 56.004 -1.231 RESID 57 (N): CB 37.592 37.592 38.412 -0.820 RESID 57 (N): H 8.376 8.376 8.605 -0.229 RESID 58 (T): N 111.759 111.759 114.586 -2.827 RESID 58 (T): C 174.958 174.958 175.370 -0.412 RESID 58 (T): CA 63.640 63.640 65.121 -1.481 RESID 58 (T): CB 69.069 69.069 69.289 -0.220 RESID 58 (T): H 7.485 7.485 7.798 -0.313 RESID 59 (V): N 120.111 120.111 115.312 4.799 RESID 59 (V): C 175.994 175.994 176.583 -0.589 RESID 59 (V): CA 62.564 62.564 60.291 2.273 RESID 59 (V): CB 30.523 30.523 31.033 -0.510 RESID 59 (V): H 7.304 7.304 7.551 -0.247 RESID 60 (G): N 113.268 113.268 110.969 2.299 RESID 60 (G): C 174.472 174.472 175.175 -0.703 RESID 60 (G): CA 44.892 44.892 47.294 -2.402 RESID 60 (G): H 8.192 8.192 7.483 0.709 RESID 61 (G): N 108.982 108.982 107.794 1.188 RESID 61 (G): C 173.931 173.931 175.274 -1.343 RESID 61 (G): CA 44.891 44.891 45.859 -0.968 RESID 61 (G): H 8.208 8.208 8.229 -0.021 RESID 62 (H): N 119.366 119.366 123.053 -3.687 RESID 62 (H): CA 55.375 55.375 55.434 -0.058 RESID 62 (H): CB 28.338 28.338 28.013 0.325 RESID 62 (H): H 8.250 8.250 7.608 0.642 RESID 63 (Q): N 120.109 120.109 124.877 -4.768 RESID 63 (Q): C 178.616 178.616 176.920 1.696 RESID 63 (Q): CA 60.120 60.120 59.026 1.094 RESID 63 (Q): CB 27.520 27.520 27.958 -0.438 RESID 63 (Q): H 8.314 8.314 7.949 0.365 RESID 64 (A): N 122.074 122.074 123.000 -0.926 RESID 64 (A): C 180.645 180.645 178.995 1.650 RESID 64 (A): CA 54.781 54.781 54.724 0.057 RESID 64 (A): CB 16.830 16.830 17.777 -0.947 RESID 64 (A): H 8.641 8.641 8.465 0.176 RESID 65 (A): N 122.037 122.037 120.456 1.581 RESID 65 (A): C 179.165 179.165 178.920 0.245 RESID 65 (A): CA 54.300 54.300 54.799 -0.499 RESID 65 (A): CB 17.403 17.403 18.357 -0.954 RESID 65 (A): H 7.947 7.947 7.989 -0.042 RESID 66 (M): N 115.905 115.905 118.664 -2.759 RESID 66 (M): C 179.427 179.427 178.078 1.349 RESID 66 (M): CA 56.210 56.210 58.940 -2.729 RESID 66 (M): CB 29.680 29.680 32.606 -2.926 RESID 66 (M): H 8.328 8.328 8.458 -0.130 RESID 67 (Q): N 120.620 120.620 119.597 1.023 RESID 67 (Q): C 178.381 178.381 178.444 -0.063 RESID 67 (Q): CA 58.494 58.494 59.128 -0.634 RESID 67 (Q): CB 26.902 26.902 28.489 -1.587 RESID 67 (Q): H 8.177 8.177 8.126 0.051 RESID 68 (M): N 119.708 119.708 118.986 0.722 RESID 68 (M): C 179.669 179.669 178.962 0.707 RESID 68 (M): CA 58.422 58.422 57.655 0.767 RESID 68 (M): CB 31.717 31.717 31.979 -0.262 RESID 68 (M): H 7.565 7.565 7.736 -0.171 RESID 69 (L): N 123.233 123.233 120.069 3.164 RESID 69 (L): C 178.454 178.454 178.950 -0.496 RESID 69 (L): CA 58.509 58.509 58.090 0.419 RESID 69 (L): CB 40.712 40.712 41.107 -0.395 RESID 69 (L): H 8.292 8.292 8.461 -0.169 RESID 70 (K): N 119.545 119.545 120.298 -0.753 RESID 70 (K): C 178.891 178.891 178.466 0.425 RESID 70 (K): CA 59.369 59.369 60.419 -1.050 RESID 70 (K): CB 30.800 30.800 32.214 -1.414 RESID 70 (K): H 8.309 8.309 8.355 -0.046 RESID 71 (E): N 119.052 119.052 118.293 0.759 RESID 71 (E): C 179.463 179.463 179.005 0.458 RESID 71 (E): CA 59.085 59.085 59.533 -0.448 RESID 71 (E): CB 28.395 28.395 29.566 -1.171 RESID 71 (E): H 8.167 8.167 7.918 0.249 RESID 72 (T): N 117.959 117.959 117.461 0.498 RESID 72 (T): C 175.916 175.916 176.635 -0.719 RESID 72 (T): CA 66.929 66.929 66.791 0.138 RESID 72 (T): CB 68.245 68.245 68.861 -0.616 RESID 72 (T): H 7.798 7.798 7.739 0.059 RESID 73 (I): N 122.304 122.304 121.481 0.823 RESID 73 (I): C 176.862 176.862 177.233 -0.371 RESID 73 (I): CA 65.578 65.578 64.777 0.801 RESID 73 (I): CB 37.005 37.005 37.954 -0.949 RESID 73 (I): H 8.264 8.264 8.475 -0.211 RESID 74 (N): N 116.969 116.969 118.360 -1.391 RESID 74 (N): C 178.642 178.642 177.535 1.107 RESID 74 (N): CA 55.608 55.608 56.543 -0.935 RESID 74 (N): CB 36.993 36.993 38.237 -1.244 RESID 74 (N): H 8.168 8.168 8.649 -0.481 RESID 75 (E): N 122.119 122.119 120.603 1.516 RESID 75 (E): C 179.549 179.549 178.988 0.561 RESID 75 (E): CA 58.922 58.922 59.349 -0.427 RESID 75 (E): CB 28.408 28.408 29.583 -1.175 RESID 75 (E): H 7.917 7.917 7.883 0.034 RESID 76 (E): N 120.864 120.864 119.220 1.644 RESID 76 (E): C 179.419 179.419 178.430 0.989 RESID 76 (E): CA 57.666 57.666 58.133 -0.467 RESID 76 (E): CB 26.090 26.090 28.191 -2.100 RESID 76 (E): H 8.093 8.093 8.097 -0.004 RESID 77 (A): N 124.313 124.313 121.267 3.046 RESID 77 (A): C 178.886 178.886 179.547 -0.661 RESID 77 (A): CA 54.409 54.409 54.855 -0.446 RESID 77 (A): CB 16.646 16.646 17.931 -1.285 RESID 77 (A): H 8.252 8.252 7.879 0.373 RESID 78 (A): N 119.677 119.677 120.575 -0.898 RESID 78 (A): C 181.363 181.363 179.975 1.388 RESID 78 (A): CA 54.216 54.216 54.969 -0.753 RESID 78 (A): CB 16.780 16.780 18.238 -1.458 RESID 78 (A): H 7.448 7.448 7.725 -0.277 RESID 79 (E): N 121.439 121.439 119.021 2.418 RESID 79 (E): C 178.435 178.435 178.519 -0.084 RESID 79 (E): CA 58.108 58.108 58.953 -0.845 RESID 79 (E): CB 28.086 28.086 29.609 -1.523 RESID 79 (E): H 7.703 7.703 7.618 0.085 RESID 80 (W): N 121.542 121.542 122.391 -0.849 RESID 80 (W): C 179.638 179.638 177.995 1.643 RESID 80 (W): CA 61.332 61.332 60.487 0.845 RESID 80 (W): CB 28.839 28.839 29.816 -0.977 RESID 80 (W): H 8.403 8.403 8.732 -0.329 RESID 81 (D): N 120.032 120.032 119.175 0.857 RESID 81 (D): C 178.560 178.560 178.420 0.140 RESID 81 (D): CA 57.136 57.136 56.924 0.212 RESID 81 (D): CB 38.998 38.998 40.462 -1.464 RESID 81 (D): H 8.160 8.160 8.165 -0.005 RESID 82 (R): N 121.010 121.010 118.590 2.420 RESID 82 (R): C 178.218 178.218 178.510 -0.292 RESID 82 (R): CA 58.773 58.773 57.967 0.806 RESID 82 (R): CB 29.634 29.634 30.041 -0.407 RESID 82 (R): H 7.773 7.773 7.388 0.385 RESID 83 (L): N 117.073 117.073 118.866 -1.793 RESID 83 (L): C 176.303 176.303 176.347 -0.044 RESID 83 (L): CA 54.728 54.728 56.205 -1.477 RESID 83 (L): CB 41.595 41.595 42.671 -1.076 RESID 83 (L): H 7.524 7.524 7.793 -0.269 RESID 84 (H): N 117.332 117.332 116.269 1.063 RESID 84 (H): CA 52.667 52.667 52.790 -0.123 RESID 84 (H): CB 26.492 26.492 28.582 -2.090 RESID 84 (H): H 7.605 7.605 7.892 -0.287 RESID 85 (P): C 177.121 177.121 176.384 0.737 RESID 85 (P): CA 62.693 62.693 62.406 0.287 RESID 85 (P): CB 30.970 30.970 32.269 -1.299 RESID 86 (V): N 121.026 121.026 120.937 0.089 RESID 86 (V): C 176.285 176.285 175.016 1.269 RESID 86 (V): CA 61.702 61.702 62.718 -1.016 RESID 86 (V): CB 31.980 31.980 32.079 -0.099 RESID 86 (V): H 8.128 8.128 8.303 -0.175 RESID 87 (H): N 125.331 125.331 125.530 -0.199 RESID 87 (H): CA 55.413 55.413 55.518 -0.105 RESID 87 (H): CB 29.192 29.192 31.010 -1.818 RESID 87 (H): H 8.764 8.764 8.505 0.259 RESID 88 (A): N 127.669 127.669 128.745 -1.076 RESID 88 (A): C 177.486 177.486 177.865 -0.379 RESID 88 (A): CA 51.838 51.838 52.566 -0.728 RESID 88 (A): CB 18.382 18.382 19.553 -1.171 RESID 88 (A): H 8.390 8.390 8.432 -0.042 RESID 89 (G): N 109.329 109.329 109.433 -0.104 RESID 89 (G): C 171.236 171.236 173.117 -1.881 RESID 89 (G): CA 43.948 43.948 44.011 -0.063 RESID 89 (G): H 7.941 7.941 8.269 -0.328 RESID 90 (P): C 176.958 176.958 176.337 0.621 RESID 90 (P): CA 62.511 62.511 62.425 0.086 RESID 90 (P): CB 31.228 31.228 32.394 -1.165 RESID 91 (I): N 122.182 122.182 121.502 0.680 RESID 91 (I): C 175.783 175.783 176.266 -0.483 RESID 91 (I): CA 59.715 59.715 58.897 0.818 RESID 91 (I): CB 37.690 37.690 37.551 0.139 RESID 91 (I): H 8.241 8.241 8.133 0.108 RESID 92 (A): N 130.752 130.752 130.477 0.275 RESID 92 (A): C 175.049 175.049 176.825 -1.776 RESID 92 (A): CA 50.053 50.053 51.113 -1.060 RESID 92 (A): CB 17.025 17.025 18.560 -1.535 RESID 92 (A): H 8.263 8.263 8.886 -0.623 RESID 93 (P): C 178.175 178.175 177.223 0.952 RESID 93 (P): CA 63.531 63.531 64.599 -1.068 RESID 93 (P): CB 30.598 30.598 31.831 -1.233 RESID 94 (G): N 112.274 112.274 104.167 8.107 RESID 94 (G): C 174.269 174.269 173.558 0.711 RESID 94 (G): CA 44.950 44.950 44.838 0.112 RESID 94 (G): H 8.613 8.613 8.199 0.414 RESID 95 (Q): N 120.049 120.049 118.920 1.129 RESID 95 (Q): C 175.195 175.195 174.721 0.474 RESID 95 (Q): CA 54.181 54.181 54.652 -0.471 RESID 95 (Q): CB 28.964 28.964 31.725 -2.761 RESID 95 (Q): H 7.788 7.788 7.864 -0.076 RESID 96 (M): N 121.542 121.542 119.731 1.811 RESID 96 (M): C 176.075 176.075 176.001 0.074 RESID 96 (M): CA 54.302 54.302 53.849 0.453 RESID 96 (M): CB 33.487 33.487 34.305 -0.818 RESID 96 (M): H 8.414 8.414 8.405 0.009 RESID 97 (R): N 123.895 123.895 122.439 1.456 RESID 97 (R): C 174.886 174.886 175.941 -1.055 RESID 97 (R): CA 54.851 54.851 56.079 -1.228 RESID 97 (R): CB 29.102 29.102 30.773 -1.671 RESID 97 (R): H 8.668 8.668 8.499 0.169 RESID 98 (E): N 123.454 123.454 122.778 0.676 RESID 98 (E): C 174.698 174.698 175.385 -0.687 RESID 98 (E): CA 53.934 53.934 54.585 -0.651 RESID 98 (E): CB 28.870 28.870 29.634 -0.764 RESID 98 (E): H 8.640 8.640 8.765 -0.125 RESID 99 (P): C 177.310 177.310 176.208 1.102 RESID 99 (P): CA 62.255 62.255 61.970 0.285 RESID 100 (R): N 122.249 122.249 121.258 0.991 RESID 100 (R): C 178.541 178.541 178.313 0.228 RESID 100 (R): CA 52.791 52.791 54.944 -2.153 RESID 100 (R): CB 29.651 29.651 32.643 -2.992 RESID 100 (R): H 9.705 9.705 8.392 1.313 RESID 101 (G): N 117.171 117.171 108.371 8.800 RESID 101 (G): C 176.082 176.082 175.892 0.190 RESID 101 (G): CA 47.978 47.978 47.741 0.237 RESID 101 (G): H 11.576 11.576 9.317 2.259 RESID 102 (S): N 115.107 115.107 115.161 -0.054 RESID 102 (S): C 176.928 176.928 176.348 0.580 RESID 102 (S): CA 60.505 60.505 60.630 -0.125 RESID 102 (S): CB 61.273 61.273 62.170 -0.897 RESID 102 (S): H 9.200 9.200 8.361 0.839 RESID 103 (D): N 123.327 123.327 123.263 0.064 RESID 103 (D): C 179.792 179.792 177.967 1.825 RESID 103 (D): CA 56.436 56.436 57.108 -0.672 RESID 103 (D): CB 40.660 40.660 40.417 0.243 RESID 103 (D): H 7.313 7.313 7.374 -0.061 RESID 104 (I): N 126.089 126.089 118.974 7.115 RESID 104 (I): C 172.708 172.708 176.505 -3.797 RESID 104 (I): CA 65.268 65.268 64.000 1.268 RESID 104 (I): CB 35.733 35.733 37.426 -1.693 RESID 104 (I): H 7.376 7.376 7.432 -0.056 RESID 105 (A): N 112.574 112.574 118.236 -5.662 RESID 105 (A): C 177.245 177.245 177.566 -0.321 RESID 105 (A): CA 50.158 50.158 51.618 -1.460 RESID 105 (A): CB 17.583 17.583 19.121 -1.538 RESID 105 (A): H 6.905 6.905 7.538 -0.633 RESID 106 (G): N 102.545 102.545 106.858 -4.313 RESID 106 (G): C 173.806 173.806 175.567 -1.761 RESID 106 (G): CA 44.935 44.935 45.737 -0.802 RESID 106 (G): H 6.901 6.901 7.259 -0.358 RESID 107 (T): N 113.545 113.545 115.450 -1.905 RESID 107 (T): C 176.994 176.994 175.846 1.148 RESID 107 (T): CA 63.491 63.491 64.918 -1.427 RESID 107 (T): CB 68.163 68.163 69.009 -0.846 RESID 107 (T): H 8.167 8.167 7.948 0.219 RESID 108 (T): N 106.587 106.587 111.908 -5.321 RESID 108 (T): C 173.286 173.286 174.284 -0.998 RESID 108 (T): CA 60.644 60.644 61.630 -0.986 RESID 108 (T): CB 68.841 68.841 69.732 -0.891 RESID 108 (T): H 7.078 7.078 7.566 -0.488 RESID 109 (S): N 112.545 112.545 116.805 -4.260 RESID 109 (S): C 174.072 174.072 173.349 0.723 RESID 109 (S): CA 53.759 53.759 57.733 -3.974 RESID 109 (S): CB 65.925 65.925 66.029 -0.104 RESID 109 (S): H 7.063 7.063 8.022 -0.959 RESID 110 (T): N 113.000 113.000 116.604 -3.604 RESID 110 (T): C 175.876 175.876 175.479 0.397 RESID 110 (T): CA 59.109 59.109 61.301 -2.192 RESID 110 (T): CB 70.769 70.769 70.191 0.578 RESID 110 (T): H 8.787 8.787 8.310 0.477 RESID 111 (L): N 122.955 122.955 125.312 -2.357 RESID 111 (L): C 178.190 178.190 178.399 -0.209 RESID 111 (L): CA 57.509 57.509 58.375 -0.866 RESID 111 (L): CB 39.984 39.984 41.514 -1.530 RESID 111 (L): H 8.744 8.744 8.545 0.199 RESID 112 (Q): N 116.038 116.038 119.281 -3.243 RESID 112 (Q): C 179.694 179.694 177.735 1.959 RESID 112 (Q): CA 59.104 59.104 59.358 -0.254 RESID 112 (Q): CB 26.831 26.831 27.554 -0.723 RESID 112 (Q): H 8.087 8.087 8.824 -0.737 RESID 113 (E): N 121.141 121.141 117.897 3.244 RESID 113 (E): C 177.739 177.739 179.118 -1.379 RESID 113 (E): CA 58.363 58.363 59.472 -1.109 RESID 113 (E): CB 28.268 28.268 28.704 -0.437 RESID 113 (E): H 7.597 7.597 8.536 -0.939 RESID 114 (Q): N 118.191 118.191 119.479 -1.288 RESID 114 (Q): C 178.242 178.242 178.608 -0.366 RESID 114 (Q): CA 59.584 59.584 59.335 0.249 RESID 114 (Q): CB 26.944 26.944 28.844 -1.900 RESID 114 (Q): H 7.939 7.939 8.227 -0.288 RESID 115 (I): N 118.450 118.450 119.771 -1.321 RESID 115 (I): C 179.560 179.560 178.574 0.986 RESID 115 (I): CA 65.128 65.128 63.743 1.385 RESID 115 (I): CB 37.374 37.374 36.800 0.574 RESID 115 (I): H 8.568 8.568 8.629 -0.061 RESID 116 (G): N 111.333 111.333 108.243 3.090 RESID 116 (G): C 176.068 176.068 175.764 0.304 RESID 116 (G): CA 46.753 46.753 46.831 -0.078 RESID 116 (G): H 8.096 8.096 8.155 -0.059 RESID 117 (W): N 121.898 121.898 120.849 1.049 RESID 117 (W): C 178.922 178.922 178.316 0.606 RESID 117 (W): CA 61.621 61.621 58.677 2.944 RESID 117 (W): CB 26.857 26.857 29.690 -2.833 RESID 117 (W): H 8.209 8.209 7.734 0.475 RESID 118 (M): N 116.542 116.542 118.024 -1.482 RESID 118 (M): C 177.388 177.388 177.111 0.277 RESID 118 (M): CA 59.236 59.236 58.672 0.563 RESID 118 (M): CB 33.926 33.926 32.235 1.691 RESID 118 (M): H 8.444 8.444 8.310 0.134 RESID 119 (T): N 105.059 105.059 111.417 -6.358 RESID 119 (T): C 173.698 173.698 174.153 -0.455 RESID 119 (T): CA 60.733 60.733 62.396 -1.663 RESID 119 (T): CB 69.513 69.513 69.252 0.261 RESID 119 (T): H 7.846 7.846 7.837 0.009 RESID 120 (H): N 123.771 123.771 122.426 1.345 RESID 120 (H): CA 56.833 56.833 56.117 0.716 RESID 120 (H): CB 28.064 28.064 31.584 -3.520 RESID 120 (H): H 7.164 7.164 7.602 -0.438 RESID 121 (N): N 119.903 119.903 120.526 -0.623 RESID 121 (N): C 172.676 172.676 173.435 -0.759 RESID 121 (N): CA 48.856 48.856 51.380 -2.524 RESID 121 (N): CB 39.097 39.097 39.297 -0.200 RESID 121 (N): H 7.343 7.343 7.324 0.019 RESID 123 (P): C 177.534 177.534 176.066 1.468 RESID 123 (P): CA 63.741 63.741 63.325 0.416 RESID 123 (P): CB 31.775 31.775 32.262 -0.487 RESID 124 (I): N 122.849 122.849 121.991 0.858 RESID 124 (I): C 176.283 176.283 174.821 1.462 RESID 124 (I): CA 58.730 58.730 57.201 1.529 RESID 124 (I): CB 37.233 37.233 37.908 -0.675 RESID 124 (I): H 8.169 8.169 8.643 -0.474 RESID 125 (P): C 176.868 176.868 177.127 -0.259 RESID 125 (P): CA 62.385 62.385 62.036 0.349 RESID 125 (P): CB 27.782 27.782 29.819 -2.037 RESID 126 (V): N 116.294 116.294 120.104 -3.810 RESID 126 (V): C 176.590 176.590 177.244 -0.654 RESID 126 (V): CA 65.363 65.363 65.278 0.085 RESID 126 (V): CB 29.835 29.835 30.922 -1.087 RESID 126 (V): H 8.970 8.970 7.913 1.057 RESID 127 (G): N 106.447 106.447 108.023 -1.576 RESID 127 (G): C 174.703 174.703 175.711 -1.008 RESID 127 (G): CA 46.749 46.749 47.238 -0.489 RESID 127 (G): H 7.652 7.652 8.344 -0.692 RESID 128 (E): N 121.623 121.623 122.086 -0.463 RESID 128 (E): C 179.564 179.564 178.683 0.881 RESID 128 (E): CA 57.803 57.803 59.085 -1.282 RESID 128 (E): CB 28.431 28.431 29.321 -0.890 RESID 128 (E): H 7.487 7.487 7.520 -0.033 RESID 129 (I): N 121.512 121.512 119.803 1.709 RESID 129 (I): C 176.160 176.160 177.650 -1.490 RESID 129 (I): CA 64.812 64.812 63.675 1.137 RESID 129 (I): CB 37.048 37.048 36.361 0.687 RESID 129 (I): H 7.989 7.989 8.027 -0.038 RESID 130 (Y): N 117.173 117.173 120.100 -2.927 RESID 130 (Y): C 178.253 178.253 177.337 0.916 RESID 130 (Y): CA 55.781 55.781 60.257 -4.476 RESID 130 (Y): CB 35.821 35.821 37.771 -1.950 RESID 130 (Y): H 7.165 7.165 7.704 -0.539 RESID 131 (K): N 116.783 116.783 119.489 -2.706 RESID 131 (K): C 177.704 177.704 178.594 -0.890 RESID 131 (K): CA 59.987 59.987 59.774 0.213 RESID 131 (K): CB 31.065 31.065 32.166 -1.101 RESID 131 (K): H 7.893 7.893 7.822 0.071 RESID 132 (R): N 118.109 118.109 119.838 -1.729 RESID 132 (R): C 179.163 179.163 178.602 0.561 RESID 132 (R): CA 59.443 59.443 59.804 -0.361 RESID 132 (R): CB 28.311 28.311 30.030 -1.719 RESID 132 (R): H 7.444 7.444 7.787 -0.344 RESID 133 (W): N 122.208 122.208 118.550 3.658 RESID 133 (W): C 178.412 178.412 178.930 -0.518 RESID 133 (W): CA 57.982 57.982 58.860 -0.878 RESID 133 (W): CB 28.473 28.473 28.583 -0.110 RESID 133 (W): H 7.848 7.848 7.547 0.301 RESID 134 (I): N 119.377 119.377 120.019 -0.642 RESID 134 (I): C 178.229 178.229 178.262 -0.033 RESID 134 (I): CA 64.967 64.967 65.790 -0.822 RESID 134 (I): CB 36.899 36.899 37.457 -0.558 RESID 134 (I): H 8.366 8.366 7.915 0.451 RESID 135 (I): N 121.583 121.583 120.015 1.568 RESID 135 (I): C 178.458 178.458 178.089 0.369 RESID 135 (I): CA 65.759 65.759 65.370 0.389 RESID 135 (I): CB 36.560 36.560 37.688 -1.128 RESID 135 (I): H 8.721 8.721 8.122 0.599 RESID 136 (L): N 122.910 122.910 120.916 1.994 RESID 136 (L): C 180.667 180.667 178.849 1.818 RESID 136 (L): CA 58.390 58.390 58.014 0.376 RESID 136 (L): CB 40.278 40.278 41.359 -1.081 RESID 136 (L): H 8.195 8.195 8.219 -0.024 RESID 137 (G): N 108.295 108.295 106.763 1.532 RESID 137 (G): C 175.559 175.559 176.150 -0.591 RESID 137 (G): CA 47.061 47.061 47.161 -0.100 RESID 137 (G): H 8.105 8.105 7.996 0.109 RESID 138 (L): N 123.082 123.082 122.574 0.508 RESID 138 (L): C 178.850 178.850 178.710 0.140 RESID 138 (L): CA 57.568 57.568 57.780 -0.212 RESID 138 (L): CB 40.986 40.986 41.578 -0.592 RESID 138 (L): H 9.333 9.333 8.345 0.988 RESID 139 (N): N 117.938 117.938 117.421 0.517 RESID 139 (N): C 177.742 177.742 177.323 0.419 RESID 139 (N): CA 56.583 56.583 56.358 0.225 RESID 139 (N): CB 38.574 38.574 38.241 0.333 RESID 139 (N): H 8.607 8.607 8.327 0.280 RESID 140 (K): N 119.634 119.634 120.504 -0.870 RESID 140 (K): C 178.941 178.941 179.058 -0.117 RESID 140 (K): CA 59.532 59.532 59.407 0.126 RESID 140 (K): CB 31.590 31.590 32.357 -0.767 RESID 140 (K): H 7.489 7.489 7.547 -0.058 RESID 141 (I): N 120.495 120.495 120.089 0.406 RESID 141 (I): C 178.242 178.242 177.873 0.369 RESID 141 (I): CA 64.715 64.715 65.309 -0.594 RESID 141 (I): CB 37.361 37.361 38.004 -0.643 RESID 141 (I): H 7.820 7.820 7.960 -0.140 RESID 142 (V): N 118.963 118.963 118.673 0.290 RESID 142 (V): C 178.837 178.837 177.614 1.223 RESID 142 (V): CA 65.102 65.102 65.710 -0.608 RESID 142 (V): CB 30.802 30.802 31.096 -0.294 RESID 142 (V): H 8.420 8.420 8.231 0.189 RESID 143 (R): N 118.110 118.110 119.880 -1.770 RESID 143 (R): C 177.905 177.905 177.828 0.077 RESID 143 (R): CA 58.020 58.020 58.458 -0.438 RESID 143 (R): CB 29.103 29.103 29.988 -0.885 RESID 143 (R): H 7.513 7.513 8.070 -0.557 RESID 144 (M): N 118.063 118.063 117.044 1.019 RESID 144 (M): CA 57.002 57.002 57.814 -0.812 RESID 144 (M): CB 31.937 31.937 33.638 -1.701 RESID 144 (M): H 7.708 7.708 7.804 -0.096 RESID 150 (I): C 175.950 175.950 176.463 -0.513 RESID 150 (I): CA 54.937 54.937 63.147 -8.210 RESID 151 (L): N 121.739 121.739 119.208 2.531 RESID 151 (L): C 179.081 179.081 177.096 1.985 RESID 151 (L): CA 57.887 57.887 57.066 0.821 RESID 151 (L): CB 40.276 40.276 41.886 -1.610 RESID 151 (L): H 8.088 8.088 7.814 0.274 RESID 152 (D): N 116.919 116.919 117.211 -0.292 RESID 152 (D): CA 54.733 54.733 53.822 0.911 RESID 152 (D): CB 37.577 37.577 41.626 -4.049 RESID 152 (D): H 8.280 8.280 8.558 -0.278 RESID 154 (R): C 175.767 175.767 175.451 0.316 RESID 154 (R): CA 53.765 53.765 53.843 -0.078 RESID 154 (R): CB 31.828 31.828 32.519 -0.691 RESID 155 (Q): N 127.597 127.597 125.067 2.530 RESID 155 (Q): C 177.138 177.138 176.173 0.965 RESID 155 (Q): CA 55.402 55.402 55.937 -0.535 RESID 155 (Q): CB 26.369 26.369 28.982 -2.613 RESID 155 (Q): H 7.702 7.702 7.603 0.099 RESID 156 (G): N 116.971 116.971 113.529 3.442 RESID 156 (G): C 173.487 173.487 174.864 -1.377 RESID 156 (G): CA 44.620 44.620 43.342 1.278 RESID 156 (G): H 9.766 9.766 8.818 0.948 RESID 157 (P): C 177.024 177.024 177.068 -0.044 RESID 157 (P): CA 65.236 65.236 64.654 0.582 RESID 158 (K): N 115.398 115.398 114.982 0.416 RESID 158 (K): C 175.647 175.647 175.838 -0.191 RESID 158 (K): CA 53.552 53.552 54.971 -1.419 RESID 158 (K): CB 31.288 31.288 32.522 -1.234 RESID 158 (K): H 8.449 8.449 8.055 0.394 RESID 159 (E): N 126.015 126.015 123.212 2.803 RESID 159 (E): C 174.613 174.613 174.859 -0.246 RESID 159 (E): CA 53.094 53.094 53.542 -0.448 RESID 159 (E): CB 30.960 30.960 30.331 0.629 RESID 159 (E): H 6.965 6.965 7.575 -0.610 RESID 160 (P): C 177.549 177.549 176.970 0.579 RESID 160 (P): CA 62.981 62.981 63.213 -0.232 RESID 160 (P): CB 31.569 31.569 32.138 -0.569 RESID 161 (F): N 128.330 128.330 124.874 3.456 RESID 161 (F): C 176.802 176.802 176.899 -0.097 RESID 161 (F): CA 62.509 62.509 62.375 0.134 RESID 161 (F): CB 38.425 38.425 39.752 -1.327 RESID 161 (F): H 9.365 9.365 9.161 0.204 RESID 162 (R): N 115.935 115.935 117.442 -1.507 RESID 162 (R): C 177.306 177.306 177.832 -0.526 RESID 162 (R): CA 59.309 59.309 59.116 0.193 RESID 162 (R): CB 28.973 28.973 29.022 -0.049 RESID 162 (R): H 8.955 8.955 8.275 0.680 RESID 163 (D): N 119.341 119.341 120.259 -0.918 RESID 163 (D): C 178.200 178.200 177.709 0.491 RESID 163 (D): CA 56.673 56.673 56.573 0.100 RESID 163 (D): CB 39.404 39.404 40.816 -1.413 RESID 163 (D): H 6.915 6.915 7.716 -0.801 RESID 164 (Y): N 124.517 124.517 121.774 2.743 RESID 164 (Y): C 176.010 176.010 177.548 -1.538 RESID 164 (Y): CA 59.022 59.022 60.862 -1.840 RESID 164 (Y): CB 37.334 37.334 38.184 -0.850 RESID 164 (Y): H 7.449 7.449 7.597 -0.148 RESID 165 (V): N 120.308 120.308 118.841 1.467 RESID 165 (V): C 177.809 177.809 177.736 0.073 RESID 165 (V): CA 66.119 66.119 66.848 -0.729 RESID 165 (V): CB 30.516 30.516 31.102 -0.586 RESID 165 (V): H 8.233 8.233 7.993 0.240 RESID 166 (D): N 118.556 118.556 119.148 -0.592 RESID 166 (D): C 178.967 178.967 178.614 0.353 RESID 166 (D): CA 57.397 57.397 57.420 -0.023 RESID 166 (D): CB 40.402 40.402 40.601 -0.199 RESID 166 (D): H 7.477 7.477 7.761 -0.284 RESID 167 (R): N 119.305 119.305 119.132 0.173 RESID 167 (R): C 179.130 179.130 178.703 0.427 RESID 167 (R): CA 59.632 59.632 59.287 0.345 RESID 167 (R): CB 29.301 29.301 30.190 -0.889 RESID 167 (R): H 7.763 7.763 7.847 -0.084 RESID 168 (F): N 124.615 124.615 121.919 2.696 RESID 168 (F): CA 61.879 61.879 61.168 0.711 RESID 168 (F): H 8.964 8.964 8.595 0.369 RESID 193 (N): C 175.073 175.073 173.891 1.182 RESID 193 (N): CA 52.412 52.412 53.171 -0.759 RESID 193 (N): CB 37.527 37.527 39.255 -1.728 RESID 194 (A): N 124.930 124.930 122.284 2.646 RESID 194 (A): C 175.707 175.707 176.863 -1.156 RESID 194 (A): CA 51.299 51.299 51.859 -0.560 RESID 194 (A): CB 17.885 17.885 19.591 -1.706 RESID 194 (A): H 7.170 7.170 7.420 -0.250 RESID 195 (N): N 119.594 119.594 119.814 -0.220 RESID 195 (N): C 172.979 172.979 175.359 -2.380 RESID 195 (N): CA 50.967 50.967 52.278 -1.310 RESID 195 (N): CB 34.808 34.808 37.790 -2.982 RESID 195 (N): H 8.983 8.983 8.480 0.503 RESID 196 (P): C 178.957 178.957 178.173 0.784 RESID 196 (P): CA 66.313 66.313 66.000 0.313 RESID 196 (P): CB 31.188 31.188 31.791 -0.603 RESID 197 (D): N 115.874 115.874 117.162 -1.288 RESID 197 (D): C 179.114 179.114 178.037 1.077 RESID 197 (D): CA 56.882 56.882 56.559 0.323 RESID 197 (D): CB 40.320 40.320 40.625 -0.305 RESID 197 (D): H 7.625 7.625 9.477 -1.852 RESID 198 (C): N 116.924 116.924 119.137 -2.213 RESID 198 (C): C 176.465 176.465 176.080 0.385 RESID 198 (C): CA 63.169 63.169 61.715 1.454 RESID 198 (C): CB 27.167 27.167 28.320 -1.153 RESID 198 (C): H 8.464 8.464 7.726 0.738 RESID 199 (K): N 122.133 122.133 120.669 1.464 RESID 199 (K): C 178.115 178.115 178.490 -0.375 RESID 199 (K): CA 60.964 60.964 60.056 0.908 RESID 199 (K): CB 31.361 31.361 32.196 -0.835 RESID 199 (K): H 9.412 9.412 8.457 0.955 RESID 200 (T): N 113.262 113.262 114.964 -1.702 RESID 200 (T): C 176.415 176.415 176.560 -0.145 RESID 200 (T): CA 66.219 66.219 66.477 -0.258 RESID 200 (T): CB 68.297 68.297 68.611 -0.313 RESID 200 (T): H 7.494 7.494 7.559 -0.066 RESID 201 (I): N 122.732 122.732 120.827 1.905 RESID 201 (I): C 178.415 178.415 178.251 0.164 RESID 201 (I): CA 63.967 63.967 64.147 -0.180 RESID 201 (I): CB 37.242 37.242 37.844 -0.602 RESID 201 (I): H 6.728 6.728 7.097 -0.369 RESID 202 (L): N 119.251 119.251 120.339 -1.088 RESID 202 (L): C 180.658 180.658 178.928 1.730 RESID 202 (L): CA 57.064 57.064 57.701 -0.637 RESID 202 (L): CB 40.987 40.987 41.419 -0.432 RESID 202 (L): H 8.385 8.385 8.464 -0.079 RESID 203 (K): N 119.240 119.240 118.635 0.605 RESID 203 (K): C 178.347 178.347 177.089 1.258 RESID 203 (K): CA 58.297 58.297 57.971 0.326 RESID 203 (K): CB 30.704 30.704 32.526 -1.821 RESID 203 (K): H 8.395 8.395 8.469 -0.074 RESID 204 (A): N 120.584 120.584 121.109 -0.525 RESID 204 (A): C 178.811 178.811 177.581 1.230 RESID 204 (A): CA 52.939 52.939 51.773 1.166 RESID 204 (A): CB 17.462 17.462 19.313 -1.851 RESID 204 (A): H 7.115 7.115 7.423 -0.307 RESID 205 (L): N 118.684 118.684 120.008 -1.324 RESID 205 (L): C 178.468 178.468 177.811 0.657 RESID 205 (L): CA 55.890 55.890 54.057 1.833 RESID 205 (L): CB 41.404 41.404 42.733 -1.329 RESID 205 (L): H 7.352 7.352 7.187 0.165 RESID 206 (G): N 104.984 104.984 107.566 -2.582 RESID 206 (G): C 171.732 171.732 174.603 -2.871 RESID 206 (G): CA 43.912 43.912 44.181 -0.269 RESID 206 (G): H 7.381 7.381 8.417 -1.036 RESID 207 (P): C 178.227 178.227 177.670 0.557 RESID 207 (P): CA 63.017 63.017 63.827 -0.810 RESID 207 (P): CB 30.945 30.945 32.036 -1.091 RESID 208 (G): N 110.320 110.320 106.519 3.801 RESID 208 (G): C 174.622 174.622 173.529 1.093 RESID 208 (G): CA 44.911 44.911 44.429 0.482 RESID 208 (G): H 8.686 8.686 8.294 0.392 RESID 209 (A): N 123.707 123.707 125.898 -2.191 RESID 209 (A): C 177.737 177.737 177.678 0.059 RESID 209 (A): CA 52.003 52.003 52.290 -0.287 RESID 209 (A): CB 18.744 18.744 19.393 -0.649 RESID 209 (A): H 7.150 7.150 7.812 -0.662 RESID 210 (T): N 113.619 113.619 115.447 -1.828 RESID 210 (T): C 175.876 175.876 176.042 -0.166 RESID 210 (T): CA 60.024 60.024 60.592 -0.568 RESID 210 (T): CB 70.901 70.901 70.660 0.241 RESID 210 (T): H 8.527 8.527 8.144 0.383 RESID 211 (L): N 122.955 122.955 125.285 -2.330 RESID 211 (L): C 179.156 179.156 178.409 0.747 RESID 211 (L): CA 57.708 57.708 58.100 -0.392 RESID 211 (L): CB 40.105 40.105 41.528 -1.423 RESID 211 (L): H 8.744 8.744 8.813 -0.069 RESID 212 (E): N 117.895 117.895 117.541 0.354 RESID 212 (E): C 179.562 179.562 178.966 0.596 RESID 212 (E): CA 59.890 59.890 60.013 -0.123 RESID 212 (E): CB 28.175 28.175 29.064 -0.889 RESID 212 (E): H 8.475 8.475 8.771 -0.296 RESID 213 (E): N 120.952 120.952 120.472 0.480 RESID 213 (E): C 180.145 180.145 178.900 1.245 RESID 213 (E): CA 58.972 58.972 59.201 -0.229 RESID 213 (E): CB 28.702 28.702 29.494 -0.792 RESID 213 (E): H 7.697 7.697 7.547 0.150 RESID 214 (M): N 120.336 120.336 118.908 1.428 RESID 214 (M): C 177.479 177.479 178.470 -0.991 RESID 214 (M): CA 59.799 59.799 59.691 0.108 RESID 214 (M): CB 32.189 32.189 32.647 -0.458 RESID 214 (M): H 8.425 8.425 8.369 0.056 RESID 215 (M): N 117.288 117.288 119.425 -2.137 RESID 215 (M): C 179.727 179.727 178.099 1.628 RESID 215 (M): CA 58.940 58.940 59.680 -0.740 RESID 215 (M): CB 31.779 31.779 32.779 -1.000 RESID 215 (M): H 8.724 8.724 8.413 0.311 RESID 216 (T): N 117.071 117.071 115.327 1.744 RESID 216 (T): C 176.723 176.723 177.246 -0.523 RESID 216 (T): CA 66.075 66.075 66.644 -0.569 RESID 216 (T): CB 68.086 68.086 68.659 -0.573 RESID 216 (T): H 8.249 8.249 7.962 0.287 RESID 217 (A): N 123.326 123.326 124.644 -1.318 RESID 217 (A): C 179.598 179.598 178.578 1.020 RESID 217 (A): CA 54.428 54.428 54.425 0.003 RESID 217 (A): CB 18.026 18.026 18.568 -0.542 RESID 217 (A): H 7.888 7.888 8.194 -0.306 RESID 218 (C): N 111.345 111.345 116.325 -4.980 RESID 218 (C): C 175.569 175.569 173.947 1.622 RESID 218 (C): CA 59.945 59.945 58.314 1.631 RESID 218 (C): CB 27.627 27.627 28.314 -0.687 RESID 218 (C): H 7.323 7.323 7.673 -0.350 RESID 219 (Q): N 122.489 122.489 121.392 1.097 RESID 219 (Q): C 176.515 176.515 176.302 0.213 RESID 219 (Q): CA 57.867 57.867 57.271 0.596 RESID 219 (Q): CB 27.685 27.685 28.931 -1.246 RESID 219 (Q): H 7.449 7.449 7.399 0.050 RESID 220 (G): N 109.961 109.961 114.044 -4.083 RESID 220 (G): C 174.537 174.537 174.071 0.466 RESID 220 (G): CA 44.908 44.908 45.465 -0.557 RESID 220 (G): H 8.537 8.537 8.709 -0.172 N HA C CA CB H RESID 3 (V): -3.445 ----- -0.148 -1.714 -1.961 -0.155 RESID 4 (Q): 0.445 ----- 1.245 -0.012 -0.911 -0.225 RESID 5 (N): 1.628 ----- -0.430 -2.709 -1.405 -0.049 RESID 6 (L): -4.396 ----- 0.427 0.001 -0.418 -0.590 RESID 7 (Q): -0.796 ----- -0.210 0.059 -0.852 -0.514 RESID 8 (G): 2.004 ----- 0.201 -0.190 ----- 0.481 RESID 9 (Q): 1.282 ----- -0.442 -1.159 -0.417 -0.185 RESID 10 (M): -1.358 ----- -0.607 -0.272 -0.626 -0.211 RESID 11 (V): 4.469 ----- 0.312 0.811 -0.960 0.190 RESID 12 (H): -0.566 ----- ----- 1.050 1.108 0.017 RESID 13 (Q): -1.020 ----- 0.103 -0.365 0.695 0.154 RESID 14 (A): -2.765 ----- 0.136 -0.482 -1.546 0.001 RESID 15 (I): -1.129 ----- -2.012 -0.008 -0.611 -0.297 RESID 16 (S): 1.280 ----- 0.016 -1.296 -0.379 0.004 RESID 17 (P): ----- ----- 0.639 -0.361 -0.631 ----- RESID 18 (R): 0.613 ----- 0.696 0.091 -0.486 -0.554 RESID 19 (T): 1.341 ----- -0.883 -0.930 -0.851 -0.147 RESID 20 (L): -0.529 ----- -0.799 -0.690 -1.348 -0.566 RESID 21 (N): -1.297 ----- -0.089 -0.870 -0.570 0.194 RESID 22 (A): -1.271 ----- ----- -0.636 -0.705 -0.353 RESID 23 (W): ----- ----- -2.192 -2.096 ----- ----- RESID 24 (V): -0.035 ----- 0.223 0.154 -0.505 0.081 RESID 25 (K): -3.152 ----- -0.312 -1.034 -1.547 0.153 RESID 26 (V): ----- ----- -0.360 -1.172 ----- ----- RESID 27 (V): 1.268 ----- 1.065 -0.809 ----- -0.092 RESID 28 (E): 1.346 ----- -0.904 -0.472 -0.453 0.607 RESID 29 (E): -1.745 ----- -0.067 0.449 -0.248 -0.093 RESID 30 (K): -3.904 ----- 1.148 0.807 1.188 0.010 RESID 31 (A): 0.422 ----- -2.898 -1.770 -2.070 0.491 RESID 32 (F): -3.581 ----- 0.100 1.584 -1.476 -1.041 RESID 33 (S): -4.207 ----- -0.884 -1.508 -0.523 -0.520 RESID 34 (P): ----- ----- 0.302 0.392 -0.882 ----- RESID 35 (E): -0.678 ----- -1.474 -0.671 0.217 -0.373 RESID 36 (V): -2.692 ----- -0.920 -1.433 -0.892 0.219 RESID 37 (I): -0.857 ----- 0.409 0.181 -1.472 -0.089 RESID 38 (P): ----- ----- 1.159 -1.004 -1.941 ----- RESID 39 (M): -0.228 ----- -1.010 0.383 -0.504 -0.515 RESID 40 (F): 0.001 ----- 1.477 -0.215 -1.243 -0.197 RESID 41 (S): -0.406 ----- -0.776 1.005 ----- 0.193 RESID 42 (A): -2.778 ----- 0.279 -0.192 -1.389 0.119 RESID 43 (L): ----- ----- -1.079 -0.836 ----- ----- RESID 44 (S): -1.164 ----- 1.279 -1.081 -0.153 -0.259 RESID 45 (E): 3.231 ----- 0.672 0.030 -1.231 -0.151 RESID 46 (G): 5.030 ----- 0.459 0.151 ----- 0.680 RESID 47 (A): -4.304 ----- 1.205 0.694 -0.064 -0.032 RESID 48 (T): -6.422 ----- 0.088 -0.189 0.206 0.585 RESID 49 (P): ----- ----- -1.771 0.475 -1.898 ----- RESID 50 (Q): -0.642 ----- 0.952 0.652 0.109 0.237 RESID 51 (D): 0.364 ----- -0.750 -0.080 0.088 0.280 RESID 52 (L): 0.681 ----- -0.163 -0.461 -2.376 -0.279 RESID 53 (N): 1.125 ----- 0.604 -0.024 -1.765 0.195 RESID 54 (T): 2.621 ----- 0.670 -0.414 -1.032 0.345 RESID 55 (M): 0.489 ----- 0.017 2.403 0.575 -0.070 RESID 56 (L): -0.088 ----- -0.380 0.223 -1.084 0.403 RESID 57 (N): -1.593 ----- -0.671 -1.231 -0.820 -0.229 RESID 58 (T): -2.827 ----- -0.412 -1.481 -0.220 -0.313 RESID 59 (V): 4.799 ----- -0.589 2.273 -0.510 -0.247 RESID 60 (G): 2.299 ----- -0.703 -2.402 ----- 0.709 RESID 61 (G): 1.188 ----- -1.343 -0.968 ----- -0.021 RESID 62 (H): -3.687 ----- ----- -0.058 0.325 0.642 RESID 63 (Q): -4.768 ----- 1.696 1.094 -0.438 0.365 RESID 64 (A): -0.926 ----- 1.650 0.057 -0.947 0.176 RESID 65 (A): 1.581 ----- 0.245 -0.499 -0.954 -0.042 RESID 66 (M): -2.759 ----- 1.349 -2.729 -2.926 -0.130 RESID 67 (Q): 1.023 ----- -0.063 -0.634 -1.587 0.051 RESID 68 (M): 0.722 ----- 0.707 0.767 -0.262 -0.171 RESID 69 (L): 3.164 ----- -0.496 0.419 -0.395 -0.169 RESID 70 (K): -0.753 ----- 0.425 -1.050 -1.414 -0.046 RESID 71 (E): 0.759 ----- 0.458 -0.448 -1.171 0.249 RESID 72 (T): 0.498 ----- -0.719 0.138 -0.616 0.059 RESID 73 (I): 0.823 ----- -0.371 0.801 -0.949 -0.211 RESID 74 (N): -1.391 ----- 1.107 -0.935 -1.244 -0.481 RESID 75 (E): 1.516 ----- 0.561 -0.427 -1.175 0.034 RESID 76 (E): 1.644 ----- 0.989 -0.467 -2.100 -0.004 RESID 77 (A): 3.046 ----- -0.661 -0.446 -1.285 0.373 RESID 78 (A): -0.898 ----- 1.388 -0.753 -1.458 -0.277 RESID 79 (E): 2.418 ----- -0.084 -0.845 -1.523 0.085 RESID 80 (W): -0.849 ----- 1.643 0.845 -0.977 -0.329 RESID 81 (D): 0.857 ----- 0.140 0.212 -1.464 -0.005 RESID 82 (R): 2.420 ----- -0.292 0.806 -0.407 0.385 RESID 83 (L): -1.793 ----- -0.044 -1.477 -1.076 -0.269 RESID 84 (H): 1.063 ----- ----- -0.123 -2.090 -0.287 RESID 85 (P): ----- ----- 0.737 0.287 -1.299 ----- RESID 86 (V): 0.089 ----- 1.269 -1.016 -0.099 -0.175 RESID 87 (H): -0.199 ----- ----- -0.105 -1.818 0.259 RESID 88 (A): -1.076 ----- -0.379 -0.728 -1.171 -0.042 RESID 89 (G): -0.104 ----- -1.881 -0.063 ----- -0.328 RESID 90 (P): ----- ----- 0.621 0.086 -1.165 ----- RESID 91 (I): 0.680 ----- -0.483 0.818 0.139 0.108 RESID 92 (A): 0.275 ----- -1.776 -1.060 -1.535 -0.623 RESID 93 (P): ----- ----- 0.952 -1.068 -1.233 ----- RESID 94 (G): 8.107 ----- 0.711 0.112 ----- 0.414 RESID 95 (Q): 1.129 ----- 0.474 -0.471 -2.761 -0.076 RESID 96 (M): 1.811 ----- 0.074 0.453 -0.818 0.009 RESID 97 (R): 1.456 ----- -1.055 -1.228 -1.671 0.169 RESID 98 (E): 0.676 ----- -0.687 -0.651 -0.764 -0.125 RESID 99 (P): ----- ----- 1.102 0.285 ----- ----- RESID 100 (R): 0.991 ----- 0.228 -2.153 -2.992 1.313 RESID 101 (G): 8.800 ----- 0.190 0.237 ----- 2.259 RESID 102 (S): -0.054 ----- 0.580 -0.125 -0.897 0.839 RESID 103 (D): 0.064 ----- 1.825 -0.672 0.243 -0.061 RESID 104 (I): 7.115 ----- -3.797 1.268 -1.693 -0.056 RESID 105 (A): -5.662 ----- -0.321 -1.460 -1.538 -0.633 RESID 106 (G): -4.313 ----- -1.761 -0.802 ----- -0.358 RESID 107 (T): -1.905 ----- 1.148 -1.427 -0.846 0.219 RESID 108 (T): -5.321 ----- -0.998 -0.986 -0.891 -0.488 RESID 109 (S): -4.260 ----- 0.723 -3.974 -0.104 -0.959 RESID 110 (T): -3.604 ----- 0.397 -2.192 0.578 0.477 RESID 111 (L): -2.357 ----- -0.209 -0.866 -1.530 0.199 RESID 112 (Q): -3.243 ----- 1.959 -0.254 -0.723 -0.737 RESID 113 (E): 3.244 ----- -1.379 -1.109 -0.437 -0.939 RESID 114 (Q): -1.288 ----- -0.366 0.249 -1.900 -0.288 RESID 115 (I): -1.321 ----- 0.986 1.385 0.574 -0.061 RESID 116 (G): 3.090 ----- 0.304 -0.078 ----- -0.059 RESID 117 (W): 1.049 ----- 0.606 2.944 -2.833 0.475 RESID 118 (M): -1.482 ----- 0.277 0.563 1.691 0.134 RESID 119 (T): -6.358 ----- -0.455 -1.663 0.261 0.009 RESID 120 (H): 1.345 ----- ----- 0.716 -3.520 -0.438 RESID 121 (N): -0.623 ----- -0.759 -2.524 -0.200 0.019 RESID 123 (P): ----- ----- 1.468 0.416 -0.487 ----- RESID 124 (I): 0.858 ----- 1.462 1.529 -0.675 -0.474 RESID 125 (P): ----- ----- -0.259 0.349 -2.037 ----- RESID 126 (V): -3.810 ----- -0.654 0.085 -1.087 1.057 RESID 127 (G): -1.576 ----- -1.008 -0.489 ----- -0.692 RESID 128 (E): -0.463 ----- 0.881 -1.282 -0.890 -0.033 RESID 129 (I): 1.709 ----- -1.490 1.137 0.687 -0.038 RESID 130 (Y): -2.927 ----- 0.916 -4.476 -1.950 -0.539 RESID 131 (K): -2.706 ----- -0.890 0.213 -1.101 0.071 RESID 132 (R): -1.729 ----- 0.561 -0.361 -1.719 -0.344 RESID 133 (W): 3.658 ----- -0.518 -0.878 -0.110 0.301 RESID 134 (I): -0.642 ----- -0.033 -0.822 -0.558 0.451 RESID 135 (I): 1.568 ----- 0.369 0.389 -1.128 0.599 RESID 136 (L): 1.994 ----- 1.818 0.376 -1.081 -0.024 RESID 137 (G): 1.532 ----- -0.591 -0.100 ----- 0.109 RESID 138 (L): 0.508 ----- 0.140 -0.212 -0.592 0.988 RESID 139 (N): 0.517 ----- 0.419 0.225 0.333 0.280 RESID 140 (K): -0.870 ----- -0.117 0.126 -0.767 -0.058 RESID 141 (I): 0.406 ----- 0.369 -0.594 -0.643 -0.140 RESID 142 (V): 0.290 ----- 1.223 -0.608 -0.294 0.189 RESID 143 (R): -1.770 ----- 0.077 -0.438 -0.885 -0.557 RESID 144 (M): 1.019 ----- ----- -0.812 -1.701 -0.096 RESID 150 (I): ----- ----- -0.513 -8.210 ----- ----- RESID 151 (L): 2.531 ----- 1.985 0.821 -1.610 0.274 RESID 152 (D): -0.292 ----- ----- 0.911 -4.049 -0.278 RESID 154 (R): ----- ----- 0.316 -0.078 -0.691 ----- RESID 155 (Q): 2.530 ----- 0.965 -0.535 -2.613 0.099 RESID 156 (G): 3.442 ----- -1.377 1.278 ----- 0.948 RESID 157 (P): ----- ----- -0.044 0.582 ----- ----- RESID 158 (K): 0.416 ----- -0.191 -1.419 -1.234 0.394 RESID 159 (E): 2.803 ----- -0.246 -0.448 0.629 -0.610 RESID 160 (P): ----- ----- 0.579 -0.232 -0.569 ----- RESID 161 (F): 3.456 ----- -0.097 0.134 -1.327 0.204 RESID 162 (R): -1.507 ----- -0.526 0.193 -0.049 0.680 RESID 163 (D): -0.918 ----- 0.491 0.100 -1.413 -0.801 RESID 164 (Y): 2.743 ----- -1.538 -1.840 -0.850 -0.148 RESID 165 (V): 1.467 ----- 0.073 -0.729 -0.586 0.240 RESID 166 (D): -0.592 ----- 0.353 -0.023 -0.199 -0.284 RESID 167 (R): 0.173 ----- 0.427 0.345 -0.889 -0.084 RESID 168 (F): 2.696 ----- ----- 0.711 ----- 0.369 RESID 193 (N): ----- ----- 1.182 -0.759 -1.728 ----- RESID 194 (A): 2.646 ----- -1.156 -0.560 -1.706 -0.250 RESID 195 (N): -0.220 ----- -2.380 -1.310 -2.982 0.503 RESID 196 (P): ----- ----- 0.784 0.313 -0.603 ----- RESID 197 (D): -1.288 ----- 1.077 0.323 -0.305 -1.852 RESID 198 (C): -2.213 ----- 0.385 1.454 -1.153 0.738 RESID 199 (K): 1.464 ----- -0.375 0.908 -0.835 0.955 RESID 200 (T): -1.702 ----- -0.145 -0.258 -0.313 -0.066 RESID 201 (I): 1.905 ----- 0.164 -0.180 -0.602 -0.369 RESID 202 (L): -1.088 ----- 1.730 -0.637 -0.432 -0.079 RESID 203 (K): 0.605 ----- 1.258 0.326 -1.821 -0.074 RESID 204 (A): -0.525 ----- 1.230 1.166 -1.851 -0.307 RESID 205 (L): -1.324 ----- 0.657 1.833 -1.329 0.165 RESID 206 (G): -2.582 ----- -2.871 -0.269 ----- -1.036 RESID 207 (P): ----- ----- 0.557 -0.810 -1.091 ----- RESID 208 (G): 3.801 ----- 1.093 0.482 ----- 0.392 RESID 209 (A): -2.191 ----- 0.059 -0.287 -0.649 -0.662 RESID 210 (T): -1.828 ----- -0.166 -0.568 0.241 0.383 RESID 211 (L): -2.330 ----- 0.747 -0.392 -1.423 -0.069 RESID 212 (E): 0.354 ----- 0.596 -0.123 -0.889 -0.296 RESID 213 (E): 0.480 ----- 1.245 -0.229 -0.792 0.150 RESID 214 (M): 1.428 ----- -0.991 0.108 -0.458 0.056 RESID 215 (M): -2.137 ----- 1.628 -0.740 -1.000 0.311 RESID 216 (T): 1.744 ----- -0.523 -0.569 -0.573 0.287 RESID 217 (A): -1.318 ----- 1.020 0.003 -0.542 -0.306 RESID 218 (C): -4.980 ----- 1.622 1.631 -0.687 -0.350 RESID 219 (Q): 1.097 ----- 0.213 0.596 -1.246 0.050 RESID 220 (G): -4.083 ----- 0.466 -0.557 ----- -0.172 DATA CS_STAT_INFO N RMS: 2.502 ppm Count: 168 Average Difference: 0.111 +/- 2.507 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.997 ppm Count: 179 Average Difference: -0.078 +/- 0.997 ppm DATA CS_STAT_INFO CA RMS: 1.201 ppm Count: 188 Average Difference: 0.294 +/- 1.167 ppm DATA CS_STAT_INFO CB RMS: 1.282 ppm Count: 164 Average Difference: 0.937 +/- 0.878 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 168 Average Difference: 0.005 +/- 0.465 ppm ############################################################################ For conformer 80: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 117.035 4.762 RESID 2 (I): C 175.076 175.076 174.556 0.520 RESID 2 (I): CA 60.065 60.065 59.977 0.088 RESID 2 (I): CB 36.922 36.922 41.146 -4.224 RESID 2 (I): H 8.833 8.833 8.090 0.743 RESID 3 (V): N 123.386 123.386 124.102 -0.716 RESID 3 (V): C 173.600 173.600 173.816 -0.216 RESID 3 (V): CA 58.889 58.889 59.653 -0.764 RESID 3 (V): CB 34.329 34.329 36.206 -1.877 RESID 3 (V): H 8.866 8.866 9.008 -0.142 RESID 4 (Q): N 122.509 122.509 123.833 -1.324 RESID 4 (Q): C 176.878 176.878 175.732 1.146 RESID 4 (Q): CA 54.598 54.598 54.678 -0.080 RESID 4 (Q): CB 29.830 29.830 30.853 -1.023 RESID 4 (Q): H 8.295 8.295 8.606 -0.311 RESID 5 (N): N 124.919 124.919 123.434 1.485 RESID 5 (N): C 177.265 177.265 177.158 0.107 RESID 5 (N): CA 50.735 50.735 53.600 -2.865 RESID 5 (N): CB 38.044 38.044 39.109 -1.065 RESID 5 (N): H 8.826 8.826 8.952 -0.126 RESID 6 (L): N 119.054 119.054 122.365 -3.311 RESID 6 (L): C 178.117 178.117 177.004 1.113 RESID 6 (L): CA 57.091 57.091 57.484 -0.393 RESID 6 (L): CB 40.486 40.486 41.910 -1.424 RESID 6 (L): H 8.122 8.122 8.676 -0.554 RESID 7 (Q): N 116.418 116.418 117.260 -0.842 RESID 7 (Q): C 176.219 176.219 176.381 -0.162 RESID 7 (Q): CA 55.744 55.744 55.388 0.356 RESID 7 (Q): CB 27.704 27.704 27.788 -0.084 RESID 7 (Q): H 7.508 7.508 7.915 -0.407 RESID 8 (G): N 108.195 108.195 105.858 2.337 RESID 8 (G): C 174.173 174.173 174.083 0.090 RESID 8 (G): CA 44.989 44.989 45.099 -0.110 RESID 8 (G): H 8.030 8.030 7.553 0.477 RESID 9 (Q): N 120.479 120.479 119.066 1.413 RESID 9 (Q): C 175.131 175.131 175.346 -0.215 RESID 9 (Q): CA 53.889 53.889 55.344 -1.455 RESID 9 (Q): CB 28.735 28.735 29.325 -0.590 RESID 9 (Q): H 7.856 7.856 7.997 -0.141 RESID 10 (M): N 121.290 121.290 122.583 -1.293 RESID 10 (M): C 175.928 175.928 176.392 -0.464 RESID 10 (M): CA 53.759 53.759 54.573 -0.814 RESID 10 (M): CB 30.347 30.347 31.717 -1.370 RESID 10 (M): H 8.403 8.403 8.641 -0.238 RESID 11 (V): N 120.364 120.364 119.437 0.927 RESID 11 (V): C 174.208 174.208 174.316 -0.108 RESID 11 (V): CA 59.235 59.235 58.955 0.281 RESID 11 (V): CB 34.606 34.606 35.360 -0.754 RESID 11 (V): H 9.036 9.036 8.891 0.145 RESID 12 (H): N 121.877 121.877 117.895 3.982 RESID 12 (H): CA 56.827 56.827 53.960 2.867 RESID 12 (H): CB 31.713 31.713 30.338 1.375 RESID 12 (H): H 8.642 8.642 8.048 0.594 RESID 13 (Q): N 126.102 126.102 124.561 1.541 RESID 13 (Q): C 173.703 173.703 174.513 -0.810 RESID 13 (Q): CA 53.626 53.626 54.211 -0.585 RESID 13 (Q): CB 31.524 31.524 30.335 1.189 RESID 13 (Q): H 7.905 7.905 8.165 -0.260 RESID 14 (A): N 125.798 125.798 128.487 -2.689 RESID 14 (A): C 178.115 178.115 178.073 0.042 RESID 14 (A): CA 51.739 51.739 52.037 -0.298 RESID 14 (A): CB 18.009 18.009 19.615 -1.606 RESID 14 (A): H 8.248 8.248 8.378 -0.130 RESID 15 (I): N 121.853 121.853 118.984 2.869 RESID 15 (I): C 174.670 174.670 176.242 -1.572 RESID 15 (I): CA 61.604 61.604 61.121 0.483 RESID 15 (I): CB 37.613 37.613 37.586 0.027 RESID 15 (I): H 8.207 8.207 8.411 -0.204 RESID 16 (S): N 123.681 123.681 120.899 2.782 RESID 16 (S): C 174.298 174.298 174.460 -0.162 RESID 16 (S): CA 55.823 55.823 56.875 -1.052 RESID 16 (S): CB 63.057 63.057 64.327 -1.270 RESID 16 (S): H 8.391 8.391 8.260 0.131 RESID 17 (P): C 178.827 178.827 178.058 0.769 RESID 17 (P): CA 65.038 65.038 65.105 -0.067 RESID 17 (P): CB 31.142 31.142 31.831 -0.689 RESID 18 (R): N 116.467 116.467 116.293 0.174 RESID 18 (R): C 179.351 179.351 178.296 1.055 RESID 18 (R): CA 58.853 58.853 60.194 -1.341 RESID 18 (R): CB 28.926 28.926 29.970 -1.044 RESID 18 (R): H 7.914 7.914 7.741 0.173 RESID 19 (T): N 119.838 119.838 115.546 4.292 RESID 19 (T): C 175.796 175.796 176.425 -0.629 RESID 19 (T): CA 65.919 65.919 65.782 0.137 RESID 19 (T): CB 67.762 67.762 68.340 -0.578 RESID 19 (T): H 7.620 7.620 7.338 0.282 RESID 20 (L): N 121.383 121.383 123.046 -1.663 RESID 20 (L): C 178.591 178.591 179.623 -1.032 RESID 20 (L): CA 57.802 57.802 58.096 -0.294 RESID 20 (L): CB 40.426 40.426 41.702 -1.276 RESID 20 (L): H 7.963 7.963 8.558 -0.595 RESID 21 (N): N 116.284 116.284 117.514 -1.230 RESID 21 (N): C 177.526 177.526 177.691 -0.165 RESID 21 (N): CA 55.679 55.679 56.207 -0.528 RESID 21 (N): CB 37.657 37.657 38.019 -0.362 RESID 21 (N): H 8.518 8.518 8.333 0.185 RESID 22 (A): N 122.464 122.464 123.699 -1.235 RESID 22 (A): CA 54.486 54.486 55.201 -0.715 RESID 22 (A): CB 17.409 17.409 18.162 -0.753 RESID 22 (A): H 7.686 7.686 8.029 -0.343 RESID 23 (W): C 175.906 175.906 178.194 -2.288 RESID 23 (W): CA 58.118 58.118 60.329 -2.211 RESID 24 (V): N 118.364 118.364 118.302 0.062 RESID 24 (V): C 178.306 178.306 178.099 0.207 RESID 24 (V): CA 66.121 66.121 65.949 0.172 RESID 24 (V): CB 30.675 30.675 31.416 -0.741 RESID 24 (V): H 8.211 8.211 8.143 0.068 RESID 25 (K): N 118.058 118.058 121.035 -2.977 RESID 25 (K): C 178.704 178.704 178.979 -0.275 RESID 25 (K): CA 58.386 58.386 59.405 -1.019 RESID 25 (K): CB 30.792 30.792 32.352 -1.560 RESID 25 (K): H 7.664 7.664 7.562 0.102 RESID 26 (V): C 177.469 177.469 177.922 -0.453 RESID 26 (V): CA 65.601 65.601 66.740 -1.139 RESID 27 (V): N 120.450 120.450 119.233 1.217 RESID 27 (V): C 179.017 179.017 177.680 1.337 RESID 27 (V): CA 65.332 65.332 66.109 -0.776 RESID 27 (V): H 7.267 7.267 7.374 -0.107 RESID 28 (E): N 120.013 120.013 118.461 1.552 RESID 28 (E): C 178.548 178.548 179.352 -0.804 RESID 28 (E): CA 58.829 58.829 59.161 -0.332 RESID 28 (E): CB 28.996 28.996 29.478 -0.482 RESID 28 (E): H 8.152 8.152 7.524 0.628 RESID 29 (E): N 116.341 116.341 118.671 -2.330 RESID 29 (E): C 178.425 178.425 178.575 -0.150 RESID 29 (E): CA 58.074 58.074 58.005 0.069 RESID 29 (E): CB 29.963 29.963 30.178 -0.215 RESID 29 (E): H 8.016 8.016 8.025 -0.009 RESID 30 (K): N 115.917 115.917 120.180 -4.263 RESID 30 (K): C 176.723 176.723 175.610 1.113 RESID 30 (K): CA 54.979 54.979 54.120 0.859 RESID 30 (K): CB 31.428 31.428 30.031 1.397 RESID 30 (K): H 8.305 8.305 8.310 -0.005 RESID 31 (A): N 123.568 123.568 123.308 0.260 RESID 31 (A): C 174.002 174.002 176.638 -2.636 RESID 31 (A): CA 52.659 52.659 54.406 -1.747 RESID 31 (A): CB 16.561 16.561 18.446 -1.885 RESID 31 (A): H 7.776 7.776 7.254 0.522 RESID 32 (F): N 113.734 113.734 116.615 -2.881 RESID 32 (F): C 174.655 174.655 174.550 0.105 RESID 32 (F): CA 57.609 57.609 55.760 1.849 RESID 32 (F): CB 36.684 36.684 38.145 -1.462 RESID 32 (F): H 7.165 7.165 8.030 -0.865 RESID 33 (S): N 114.771 114.771 118.641 -3.870 RESID 33 (S): C 173.330 173.330 174.414 -1.084 RESID 33 (S): CA 56.575 56.575 57.594 -1.019 RESID 33 (S): CB 62.710 62.710 62.788 -0.078 RESID 33 (S): H 7.103 7.103 7.424 -0.321 RESID 34 (P): C 178.587 178.587 178.407 0.180 RESID 34 (P): CA 65.758 65.758 65.535 0.223 RESID 34 (P): CB 30.853 30.853 31.829 -0.976 RESID 35 (E): N 116.146 116.146 115.968 0.178 RESID 35 (E): C 177.344 177.344 178.713 -1.369 RESID 35 (E): CA 58.325 58.325 59.056 -0.731 RESID 35 (E): CB 28.896 28.896 28.727 0.169 RESID 35 (E): H 8.524 8.524 8.819 -0.295 RESID 36 (V): N 117.234 117.234 119.887 -2.653 RESID 36 (V): C 176.812 176.812 177.731 -0.919 RESID 36 (V): CA 64.662 64.662 66.100 -1.438 RESID 36 (V): CB 30.815 30.815 31.697 -0.882 RESID 36 (V): H 8.182 8.182 7.946 0.236 RESID 37 (I): N 119.576 119.576 120.431 -0.855 RESID 37 (I): C 175.364 175.364 174.958 0.406 RESID 37 (I): CA 67.294 67.294 67.121 0.173 RESID 37 (I): CB 34.073 34.073 35.543 -1.470 RESID 37 (I): H 7.438 7.438 7.519 -0.081 RESID 38 (P): C 180.208 180.208 178.863 1.345 RESID 38 (P): CA 64.949 64.949 66.039 -1.090 RESID 38 (P): CB 29.647 29.647 31.409 -1.762 RESID 39 (M): N 116.366 116.366 117.191 -0.825 RESID 39 (M): C 177.328 177.328 178.430 -1.102 RESID 39 (M): CA 57.774 57.774 57.739 0.035 RESID 39 (M): CB 31.107 31.107 31.831 -0.724 RESID 39 (M): H 7.018 7.018 7.611 -0.593 RESID 40 (F): N 120.980 120.980 120.476 0.504 RESID 40 (F): C 178.739 178.739 177.736 1.003 RESID 40 (F): CA 61.458 61.458 61.346 0.112 RESID 40 (F): CB 37.615 37.615 38.829 -1.214 RESID 40 (F): H 8.748 8.748 8.853 -0.105 RESID 41 (S): N 114.837 114.837 115.519 -0.682 RESID 41 (S): C 175.784 175.784 176.460 -0.676 RESID 41 (S): CA 61.979 61.979 60.931 1.048 RESID 41 (S): H 8.327 8.327 8.079 0.248 RESID 42 (A): N 122.409 122.409 124.638 -2.229 RESID 42 (A): C 180.423 180.423 180.092 0.331 RESID 42 (A): CA 54.191 54.191 54.706 -0.515 RESID 42 (A): CB 17.418 17.418 18.616 -1.198 RESID 42 (A): H 7.703 7.703 7.537 0.166 RESID 43 (L): C 176.663 176.663 177.635 -0.972 RESID 43 (L): CA 55.701 55.701 57.004 -1.303 RESID 44 (S): N 109.630 109.630 110.144 -0.514 RESID 44 (S): C 174.789 174.789 174.143 0.646 RESID 44 (S): CA 57.060 57.060 57.352 -0.292 RESID 44 (S): CB 62.801 62.801 63.253 -0.452 RESID 44 (S): H 7.083 7.083 7.385 -0.302 RESID 45 (E): N 125.573 125.573 123.082 2.491 RESID 45 (E): C 178.209 178.209 176.980 1.229 RESID 45 (E): CA 57.828 57.828 57.917 -0.090 RESID 45 (E): CB 28.286 28.286 29.768 -1.482 RESID 45 (E): H 7.005 7.005 7.028 -0.023 RESID 46 (G): N 115.883 115.883 111.717 4.166 RESID 46 (G): C 174.335 174.335 174.052 0.283 RESID 46 (G): CA 45.438 45.438 44.993 0.445 RESID 46 (G): H 9.218 9.218 8.454 0.764 RESID 47 (A): N 120.289 120.289 124.904 -4.615 RESID 47 (A): C 178.457 178.457 177.270 1.187 RESID 47 (A): CA 52.699 52.699 52.025 0.674 RESID 47 (A): CB 19.300 19.300 19.421 -0.121 RESID 47 (A): H 7.425 7.425 7.502 -0.077 RESID 48 (T): N 109.456 109.456 116.186 -6.730 RESID 48 (T): C 174.625 174.625 174.550 0.075 RESID 48 (T): CA 59.497 59.497 60.409 -0.912 RESID 48 (T): CB 68.913 68.913 68.309 0.604 RESID 48 (T): H 8.714 8.714 8.086 0.628 RESID 49 (P): C 176.943 176.943 178.418 -1.475 RESID 49 (P): CA 66.751 66.751 66.383 0.368 RESID 49 (P): CB 29.736 29.736 31.601 -1.865 RESID 50 (Q): N 116.430 116.430 117.444 -1.014 RESID 50 (Q): C 178.919 178.919 177.870 1.049 RESID 50 (Q): CA 59.693 59.693 59.087 0.607 RESID 50 (Q): CB 28.084 28.084 28.014 0.070 RESID 50 (Q): H 8.343 8.343 7.881 0.462 RESID 51 (D): N 120.777 120.777 120.833 -0.056 RESID 51 (D): C 178.224 178.224 178.989 -0.765 RESID 51 (D): CA 57.243 57.243 57.303 -0.061 RESID 51 (D): CB 40.659 40.659 40.417 0.242 RESID 51 (D): H 7.911 7.911 7.661 0.250 RESID 52 (L): N 120.348 120.348 119.320 1.028 RESID 52 (L): C 178.982 178.982 178.899 0.083 RESID 52 (L): CA 57.719 57.719 57.973 -0.254 RESID 52 (L): CB 39.370 39.370 41.776 -2.406 RESID 52 (L): H 8.047 8.047 8.361 -0.314 RESID 53 (N): N 118.184 118.184 117.490 0.694 RESID 53 (N): C 178.149 178.149 177.473 0.676 RESID 53 (N): CA 56.040 56.040 55.918 0.122 RESID 53 (N): CB 36.716 36.716 37.362 -0.646 RESID 53 (N): H 8.598 8.598 8.423 0.175 RESID 54 (T): N 120.221 120.221 117.870 2.351 RESID 54 (T): C 177.093 177.093 176.715 0.378 RESID 54 (T): CA 66.747 66.747 66.379 0.368 RESID 54 (T): CB 67.605 67.605 68.875 -1.270 RESID 54 (T): H 8.376 8.376 7.935 0.441 RESID 55 (M): N 120.351 120.351 119.501 0.850 RESID 55 (M): C 179.471 179.471 178.877 0.594 RESID 55 (M): CA 59.922 59.922 57.965 1.957 RESID 55 (M): CB 32.091 32.091 31.711 0.380 RESID 55 (M): H 7.899 7.899 7.912 -0.013 RESID 56 (L): N 121.056 121.056 119.106 1.950 RESID 56 (L): C 178.977 178.977 179.746 -0.769 RESID 56 (L): CA 57.792 57.792 57.416 0.376 RESID 56 (L): CB 40.223 40.223 41.494 -1.271 RESID 56 (L): H 8.531 8.531 7.951 0.580 RESID 57 (N): N 116.462 116.462 118.526 -2.064 RESID 57 (N): C 177.102 177.102 177.903 -0.801 RESID 57 (N): CA 54.773 54.773 56.532 -1.759 RESID 57 (N): CB 37.592 37.592 38.749 -1.157 RESID 57 (N): H 8.376 8.376 8.626 -0.250 RESID 58 (T): N 111.759 111.759 115.551 -3.792 RESID 58 (T): C 174.958 174.958 175.761 -0.803 RESID 58 (T): CA 63.640 63.640 65.371 -1.731 RESID 58 (T): CB 69.069 69.069 69.164 -0.095 RESID 58 (T): H 7.485 7.485 7.879 -0.394 RESID 59 (V): N 120.111 120.111 116.381 3.730 RESID 59 (V): C 175.994 175.994 176.142 -0.148 RESID 59 (V): CA 62.564 62.564 59.831 2.733 RESID 59 (V): CB 30.523 30.523 30.840 -0.317 RESID 59 (V): H 7.304 7.304 7.559 -0.255 RESID 60 (G): N 113.268 113.268 111.098 2.170 RESID 60 (G): C 174.472 174.472 175.244 -0.772 RESID 60 (G): CA 44.892 44.892 47.175 -2.283 RESID 60 (G): H 8.192 8.192 7.469 0.723 RESID 61 (G): N 108.982 108.982 107.986 0.996 RESID 61 (G): C 173.931 173.931 175.350 -1.419 RESID 61 (G): CA 44.891 44.891 45.848 -0.957 RESID 61 (G): H 8.208 8.208 8.268 -0.060 RESID 62 (H): N 119.366 119.366 122.435 -3.069 RESID 62 (H): CA 55.375 55.375 55.564 -0.189 RESID 62 (H): CB 28.338 28.338 28.191 0.147 RESID 62 (H): H 8.250 8.250 7.552 0.698 RESID 63 (Q): N 120.109 120.109 125.617 -5.508 RESID 63 (Q): C 178.616 178.616 177.073 1.543 RESID 63 (Q): CA 60.120 60.120 59.635 0.485 RESID 63 (Q): CB 27.520 27.520 28.792 -1.272 RESID 63 (Q): H 8.314 8.314 7.899 0.415 RESID 64 (A): N 122.074 122.074 122.112 -0.038 RESID 64 (A): C 180.645 180.645 179.003 1.642 RESID 64 (A): CA 54.781 54.781 54.818 -0.037 RESID 64 (A): CB 16.830 16.830 17.896 -1.066 RESID 64 (A): H 8.641 8.641 8.549 0.092 RESID 65 (A): N 122.037 122.037 120.640 1.397 RESID 65 (A): C 179.165 179.165 178.983 0.182 RESID 65 (A): CA 54.300 54.300 54.704 -0.404 RESID 65 (A): CB 17.403 17.403 18.345 -0.942 RESID 65 (A): H 7.947 7.947 7.909 0.038 RESID 66 (M): N 115.905 115.905 119.085 -3.180 RESID 66 (M): C 179.427 179.427 178.140 1.287 RESID 66 (M): CA 56.210 56.210 58.111 -1.901 RESID 66 (M): CB 29.680 29.680 31.882 -2.202 RESID 66 (M): H 8.328 8.328 8.497 -0.169 RESID 67 (Q): N 120.620 120.620 119.344 1.276 RESID 67 (Q): C 178.381 178.381 178.345 0.036 RESID 67 (Q): CA 58.494 58.494 59.269 -0.775 RESID 67 (Q): CB 26.902 26.902 28.802 -1.901 RESID 67 (Q): H 8.177 8.177 8.289 -0.112 RESID 68 (M): N 119.708 119.708 119.152 0.556 RESID 68 (M): C 179.669 179.669 178.825 0.844 RESID 68 (M): CA 58.422 58.422 59.356 -0.934 RESID 68 (M): CB 31.717 31.717 32.587 -0.870 RESID 68 (M): H 7.565 7.565 7.715 -0.150 RESID 69 (L): N 123.233 123.233 119.866 3.367 RESID 69 (L): C 178.454 178.454 178.801 -0.347 RESID 69 (L): CA 58.509 58.509 57.973 0.536 RESID 69 (L): CB 40.712 40.712 41.249 -0.537 RESID 69 (L): H 8.292 8.292 8.400 -0.108 RESID 70 (K): N 119.545 119.545 120.207 -0.662 RESID 70 (K): C 178.891 178.891 178.737 0.154 RESID 70 (K): CA 59.369 59.369 60.217 -0.848 RESID 70 (K): CB 30.800 30.800 32.283 -1.483 RESID 70 (K): H 8.309 8.309 8.367 -0.058 RESID 71 (E): N 119.052 119.052 117.531 1.521 RESID 71 (E): C 179.463 179.463 179.399 0.064 RESID 71 (E): CA 59.085 59.085 59.242 -0.157 RESID 71 (E): CB 28.395 28.395 29.119 -0.724 RESID 71 (E): H 8.167 8.167 7.957 0.210 RESID 72 (T): N 117.959 117.959 117.974 -0.015 RESID 72 (T): C 175.916 175.916 176.595 -0.679 RESID 72 (T): CA 66.929 66.929 67.020 -0.091 RESID 72 (T): CB 68.245 68.245 68.554 -0.309 RESID 72 (T): H 7.798 7.798 7.760 0.038 RESID 73 (I): N 122.304 122.304 121.794 0.510 RESID 73 (I): C 176.862 176.862 177.574 -0.712 RESID 73 (I): CA 65.578 65.578 65.706 -0.128 RESID 73 (I): CB 37.005 37.005 37.851 -0.846 RESID 73 (I): H 8.264 8.264 8.587 -0.323 RESID 74 (N): N 116.969 116.969 118.211 -1.242 RESID 74 (N): C 178.642 178.642 177.102 1.540 RESID 74 (N): CA 55.608 55.608 56.326 -0.718 RESID 74 (N): CB 36.993 36.993 38.183 -1.190 RESID 74 (N): H 8.168 8.168 8.532 -0.364 RESID 75 (E): N 122.119 122.119 120.166 1.953 RESID 75 (E): C 179.549 179.549 178.741 0.808 RESID 75 (E): CA 58.922 58.922 59.694 -0.772 RESID 75 (E): CB 28.408 28.408 29.607 -1.198 RESID 75 (E): H 7.917 7.917 7.897 0.020 RESID 76 (E): N 120.864 120.864 118.674 2.190 RESID 76 (E): C 179.419 179.419 178.482 0.937 RESID 76 (E): CA 57.666 57.666 58.392 -0.727 RESID 76 (E): CB 26.090 26.090 28.334 -2.244 RESID 76 (E): H 8.093 8.093 8.099 -0.006 RESID 77 (A): N 124.313 124.313 121.507 2.806 RESID 77 (A): C 178.886 178.886 179.197 -0.311 RESID 77 (A): CA 54.409 54.409 54.960 -0.551 RESID 77 (A): CB 16.646 16.646 18.090 -1.444 RESID 77 (A): H 8.252 8.252 7.978 0.274 RESID 78 (A): N 119.677 119.677 120.602 -0.925 RESID 78 (A): C 181.363 181.363 179.425 1.938 RESID 78 (A): CA 54.216 54.216 54.712 -0.497 RESID 78 (A): CB 16.780 16.780 18.282 -1.502 RESID 78 (A): H 7.448 7.448 7.681 -0.233 RESID 79 (E): N 121.439 121.439 119.796 1.643 RESID 79 (E): C 178.435 178.435 178.111 0.324 RESID 79 (E): CA 58.108 58.108 58.657 -0.549 RESID 79 (E): CB 28.086 28.086 29.469 -1.383 RESID 79 (E): H 7.703 7.703 7.659 0.044 RESID 80 (W): N 121.542 121.542 121.296 0.246 RESID 80 (W): C 179.638 179.638 178.115 1.523 RESID 80 (W): CA 61.332 61.332 60.759 0.573 RESID 80 (W): CB 28.839 28.839 29.679 -0.840 RESID 80 (W): H 8.403 8.403 8.674 -0.271 RESID 81 (D): N 120.032 120.032 118.121 1.911 RESID 81 (D): C 178.560 178.560 178.584 -0.024 RESID 81 (D): CA 57.136 57.136 57.273 -0.137 RESID 81 (D): CB 38.998 38.998 39.892 -0.894 RESID 81 (D): H 8.160 8.160 8.185 -0.025 RESID 82 (R): N 121.010 121.010 119.491 1.519 RESID 82 (R): C 178.218 178.218 178.125 0.093 RESID 82 (R): CA 58.773 58.773 58.395 0.378 RESID 82 (R): CB 29.634 29.634 30.325 -0.691 RESID 82 (R): H 7.773 7.773 7.359 0.414 RESID 83 (L): N 117.073 117.073 118.792 -1.719 RESID 83 (L): C 176.303 176.303 176.574 -0.271 RESID 83 (L): CA 54.728 54.728 55.695 -0.967 RESID 83 (L): CB 41.595 41.595 42.475 -0.880 RESID 83 (L): H 7.524 7.524 7.883 -0.359 RESID 84 (H): N 117.332 117.332 115.713 1.619 RESID 84 (H): CA 52.667 52.667 52.640 0.027 RESID 84 (H): CB 26.492 26.492 28.651 -2.159 RESID 84 (H): H 7.605 7.605 8.021 -0.416 RESID 85 (P): C 177.121 177.121 176.819 0.302 RESID 85 (P): CA 62.693 62.693 62.639 0.054 RESID 85 (P): CB 30.970 30.970 32.492 -1.522 RESID 86 (V): N 121.026 121.026 121.883 -0.857 RESID 86 (V): C 176.285 176.285 175.355 0.930 RESID 86 (V): CA 61.702 61.702 63.199 -1.497 RESID 86 (V): CB 31.980 31.980 32.605 -0.625 RESID 86 (V): H 8.128 8.128 8.317 -0.189 RESID 87 (H): N 125.331 125.331 127.809 -2.478 RESID 87 (H): CA 55.413 55.413 55.521 -0.108 RESID 87 (H): CB 29.192 29.192 31.520 -2.328 RESID 87 (H): H 8.764 8.764 8.658 0.106 RESID 88 (A): N 127.669 127.669 129.314 -1.645 RESID 88 (A): C 177.486 177.486 178.177 -0.691 RESID 88 (A): CA 51.838 51.838 52.296 -0.458 RESID 88 (A): CB 18.382 18.382 19.007 -0.625 RESID 88 (A): H 8.390 8.390 8.469 -0.079 RESID 89 (G): N 109.329 109.329 109.515 -0.186 RESID 89 (G): C 171.236 171.236 172.761 -1.525 RESID 89 (G): CA 43.948 43.948 44.239 -0.291 RESID 89 (G): H 7.941 7.941 7.638 0.303 RESID 90 (P): C 176.958 176.958 176.179 0.779 RESID 90 (P): CA 62.511 62.511 62.681 -0.169 RESID 90 (P): CB 31.228 31.228 32.517 -1.289 RESID 91 (I): N 122.182 122.182 122.080 0.102 RESID 91 (I): C 175.783 175.783 176.116 -0.333 RESID 91 (I): CA 59.715 59.715 59.871 -0.156 RESID 91 (I): CB 37.690 37.690 38.016 -0.326 RESID 91 (I): H 8.241 8.241 8.211 0.030 RESID 92 (A): N 130.752 130.752 130.655 0.097 RESID 92 (A): C 175.049 175.049 176.927 -1.878 RESID 92 (A): CA 50.053 50.053 50.906 -0.853 RESID 92 (A): CB 17.025 17.025 18.494 -1.469 RESID 92 (A): H 8.263 8.263 8.369 -0.106 RESID 93 (P): C 178.175 178.175 177.180 0.995 RESID 93 (P): CA 63.531 63.531 64.467 -0.936 RESID 93 (P): CB 30.598 30.598 31.846 -1.248 RESID 94 (G): N 112.274 112.274 103.744 8.530 RESID 94 (G): C 174.269 174.269 173.858 0.411 RESID 94 (G): CA 44.950 44.950 44.931 0.019 RESID 94 (G): H 8.613 8.613 8.144 0.469 RESID 95 (Q): N 120.049 120.049 118.614 1.435 RESID 95 (Q): C 175.195 175.195 175.119 0.076 RESID 95 (Q): CA 54.181 54.181 54.200 -0.019 RESID 95 (Q): CB 28.964 28.964 31.464 -2.500 RESID 95 (Q): H 7.788 7.788 7.868 -0.080 RESID 96 (M): N 121.542 121.542 120.453 1.089 RESID 96 (M): C 176.075 176.075 175.296 0.779 RESID 96 (M): CA 54.302 54.302 54.729 -0.427 RESID 96 (M): CB 33.487 33.487 34.735 -1.248 RESID 96 (M): H 8.414 8.414 8.348 0.066 RESID 97 (R): N 123.895 123.895 126.334 -2.439 RESID 97 (R): C 174.886 174.886 175.881 -0.995 RESID 97 (R): CA 54.851 54.851 56.307 -1.456 RESID 97 (R): CB 29.102 29.102 31.178 -2.076 RESID 97 (R): H 8.668 8.668 8.550 0.118 RESID 98 (E): N 123.454 123.454 125.053 -1.599 RESID 98 (E): C 174.698 174.698 175.312 -0.614 RESID 98 (E): CA 53.934 53.934 54.842 -0.908 RESID 98 (E): CB 28.870 28.870 29.707 -0.837 RESID 98 (E): H 8.640 8.640 8.705 -0.065 RESID 99 (P): C 177.310 177.310 176.218 1.092 RESID 99 (P): CA 62.255 62.255 62.012 0.243 RESID 100 (R): N 122.249 122.249 121.359 0.890 RESID 100 (R): C 178.541 178.541 178.321 0.220 RESID 100 (R): CA 52.791 52.791 54.906 -2.115 RESID 100 (R): CB 29.651 29.651 31.922 -2.271 RESID 100 (R): H 9.705 9.705 8.335 1.370 RESID 101 (G): N 117.171 117.171 108.054 9.117 RESID 101 (G): C 176.082 176.082 176.045 0.037 RESID 101 (G): CA 47.978 47.978 47.723 0.255 RESID 101 (G): H 11.576 11.576 9.175 2.401 RESID 102 (S): N 115.107 115.107 115.743 -0.636 RESID 102 (S): C 176.928 176.928 176.224 0.704 RESID 102 (S): CA 60.505 60.505 61.628 -1.123 RESID 102 (S): CB 61.273 61.273 62.531 -1.258 RESID 102 (S): H 9.200 9.200 8.595 0.605 RESID 103 (D): N 123.327 123.327 123.009 0.318 RESID 103 (D): C 179.792 179.792 177.930 1.862 RESID 103 (D): CA 56.436 56.436 57.102 -0.666 RESID 103 (D): CB 40.660 40.660 40.493 0.167 RESID 103 (D): H 7.313 7.313 7.394 -0.081 RESID 104 (I): N 126.089 126.089 118.979 7.110 RESID 104 (I): C 172.708 172.708 176.508 -3.800 RESID 104 (I): CA 65.268 65.268 63.997 1.271 RESID 104 (I): CB 35.733 35.733 37.416 -1.683 RESID 104 (I): H 7.376 7.376 7.426 -0.050 RESID 105 (A): N 112.574 112.574 118.245 -5.671 RESID 105 (A): C 177.245 177.245 177.566 -0.321 RESID 105 (A): CA 50.158 50.158 51.624 -1.466 RESID 105 (A): CB 17.583 17.583 19.125 -1.542 RESID 105 (A): H 6.905 6.905 7.538 -0.633 RESID 106 (G): N 102.545 102.545 106.736 -4.191 RESID 106 (G): C 173.806 173.806 175.453 -1.647 RESID 106 (G): CA 44.935 44.935 45.837 -0.902 RESID 106 (G): H 6.901 6.901 7.334 -0.433 RESID 107 (T): N 113.545 113.545 115.501 -1.956 RESID 107 (T): C 176.994 176.994 175.701 1.293 RESID 107 (T): CA 63.491 63.491 65.243 -1.752 RESID 107 (T): CB 68.163 68.163 68.904 -0.741 RESID 107 (T): H 8.167 8.167 7.884 0.283 RESID 108 (T): N 106.587 106.587 112.093 -5.506 RESID 108 (T): C 173.286 173.286 174.315 -1.029 RESID 108 (T): CA 60.644 60.644 61.352 -0.708 RESID 108 (T): CB 68.841 68.841 69.784 -0.943 RESID 108 (T): H 7.078 7.078 7.580 -0.502 RESID 109 (S): N 112.545 112.545 117.012 -4.467 RESID 109 (S): C 174.072 174.072 173.534 0.538 RESID 109 (S): CA 53.759 53.759 57.328 -3.569 RESID 109 (S): CB 65.925 65.925 66.337 -0.412 RESID 109 (S): H 7.063 7.063 7.895 -0.832 RESID 110 (T): N 113.000 113.000 114.428 -1.428 RESID 110 (T): C 175.876 175.876 175.779 0.097 RESID 110 (T): CA 59.109 59.109 60.411 -1.302 RESID 110 (T): CB 70.769 70.769 70.587 0.182 RESID 110 (T): H 8.787 8.787 9.179 -0.392 RESID 111 (L): N 122.955 122.955 122.389 0.566 RESID 111 (L): C 178.190 178.190 179.050 -0.860 RESID 111 (L): CA 57.509 57.509 58.020 -0.512 RESID 111 (L): CB 39.984 39.984 40.684 -0.700 RESID 111 (L): H 8.744 8.744 8.508 0.236 RESID 112 (Q): N 116.038 116.038 117.817 -1.779 RESID 112 (Q): C 179.694 179.694 178.529 1.165 RESID 112 (Q): CA 59.104 59.104 59.448 -0.344 RESID 112 (Q): CB 26.831 26.831 27.750 -0.919 RESID 112 (Q): H 8.087 8.087 8.709 -0.622 RESID 113 (E): N 121.141 121.141 120.001 1.140 RESID 113 (E): C 177.739 177.739 179.075 -1.336 RESID 113 (E): CA 58.363 58.363 59.140 -0.777 RESID 113 (E): CB 28.268 28.268 29.118 -0.850 RESID 113 (E): H 7.597 7.597 7.658 -0.061 RESID 114 (Q): N 118.191 118.191 119.412 -1.221 RESID 114 (Q): C 178.242 178.242 178.633 -0.391 RESID 114 (Q): CA 59.584 59.584 59.495 0.089 RESID 114 (Q): CB 26.944 26.944 28.926 -1.982 RESID 114 (Q): H 7.939 7.939 8.145 -0.206 RESID 115 (I): N 118.450 118.450 120.027 -1.577 RESID 115 (I): C 179.560 179.560 178.166 1.394 RESID 115 (I): CA 65.128 65.128 64.973 0.155 RESID 115 (I): CB 37.374 37.374 37.702 -0.328 RESID 115 (I): H 8.568 8.568 8.615 -0.047 RESID 116 (G): N 111.333 111.333 108.041 3.292 RESID 116 (G): C 176.068 176.068 176.280 -0.212 RESID 116 (G): CA 46.753 46.753 46.831 -0.078 RESID 116 (G): H 8.096 8.096 8.156 -0.060 RESID 117 (W): N 121.898 121.898 122.693 -0.795 RESID 117 (W): C 178.922 178.922 178.920 0.002 RESID 117 (W): CA 61.621 61.621 58.600 3.021 RESID 117 (W): CB 26.857 26.857 29.129 -2.272 RESID 117 (W): H 8.209 8.209 7.980 0.229 RESID 118 (M): N 116.542 116.542 117.648 -1.106 RESID 118 (M): C 177.388 177.388 177.397 -0.009 RESID 118 (M): CA 59.236 59.236 57.914 1.322 RESID 118 (M): CB 33.926 33.926 32.686 1.240 RESID 118 (M): H 8.444 8.444 8.373 0.071 RESID 119 (T): N 105.059 105.059 108.408 -3.349 RESID 119 (T): C 173.698 173.698 174.500 -0.802 RESID 119 (T): CA 60.733 60.733 61.767 -1.034 RESID 119 (T): CB 69.513 69.513 69.511 0.002 RESID 119 (T): H 7.846 7.846 7.829 0.017 RESID 120 (H): N 123.771 123.771 124.444 -0.673 RESID 120 (H): CA 56.833 56.833 57.067 -0.234 RESID 120 (H): CB 28.064 28.064 31.296 -3.232 RESID 120 (H): H 7.164 7.164 7.856 -0.692 RESID 121 (N): N 119.903 119.903 120.380 -0.477 RESID 121 (N): C 172.676 172.676 173.526 -0.850 RESID 121 (N): CA 48.856 48.856 50.717 -1.861 RESID 121 (N): CB 39.097 39.097 38.162 0.935 RESID 121 (N): H 7.343 7.343 7.454 -0.111 RESID 123 (P): C 177.534 177.534 176.076 1.458 RESID 123 (P): CA 63.741 63.741 63.229 0.512 RESID 123 (P): CB 31.775 31.775 32.269 -0.494 RESID 124 (I): N 122.849 122.849 121.970 0.879 RESID 124 (I): C 176.283 176.283 174.800 1.483 RESID 124 (I): CA 58.730 58.730 57.178 1.552 RESID 124 (I): CB 37.233 37.233 37.907 -0.674 RESID 124 (I): H 8.169 8.169 8.626 -0.457 RESID 125 (P): C 176.868 176.868 178.047 -1.179 RESID 125 (P): CA 62.385 62.385 62.172 0.212 RESID 125 (P): CB 27.782 27.782 29.520 -1.738 RESID 126 (V): N 116.294 116.294 118.468 -2.174 RESID 126 (V): C 176.590 176.590 177.042 -0.452 RESID 126 (V): CA 65.363 65.363 65.401 -0.038 RESID 126 (V): CB 29.835 29.835 30.985 -1.150 RESID 126 (V): H 8.970 8.970 8.002 0.968 RESID 127 (G): N 106.447 106.447 108.316 -1.869 RESID 127 (G): C 174.703 174.703 175.437 -0.734 RESID 127 (G): CA 46.749 46.749 47.290 -0.541 RESID 127 (G): H 7.652 7.652 8.119 -0.467 RESID 128 (E): N 121.623 121.623 122.261 -0.638 RESID 128 (E): C 179.564 179.564 178.776 0.788 RESID 128 (E): CA 57.803 57.803 58.934 -1.131 RESID 128 (E): CB 28.431 28.431 29.326 -0.895 RESID 128 (E): H 7.487 7.487 7.567 -0.080 RESID 129 (I): N 121.512 121.512 119.999 1.513 RESID 129 (I): C 176.160 176.160 177.351 -1.191 RESID 129 (I): CA 64.812 64.812 64.899 -0.087 RESID 129 (I): CB 37.048 37.048 37.516 -0.468 RESID 129 (I): H 7.989 7.989 7.960 0.029 RESID 130 (Y): N 117.173 117.173 119.423 -2.250 RESID 130 (Y): C 178.253 178.253 177.091 1.162 RESID 130 (Y): CA 55.781 55.781 59.821 -4.040 RESID 130 (Y): CB 35.821 35.821 37.791 -1.970 RESID 130 (Y): H 7.165 7.165 7.630 -0.465 RESID 131 (K): N 116.783 116.783 119.406 -2.623 RESID 131 (K): C 177.704 177.704 178.630 -0.926 RESID 131 (K): CA 59.987 59.987 59.749 0.238 RESID 131 (K): CB 31.065 31.065 32.166 -1.101 RESID 131 (K): H 7.893 7.893 7.813 0.080 RESID 132 (R): N 118.109 118.109 119.828 -1.719 RESID 132 (R): C 179.163 179.163 178.649 0.514 RESID 132 (R): CA 59.443 59.443 59.878 -0.435 RESID 132 (R): CB 28.311 28.311 30.038 -1.727 RESID 132 (R): H 7.444 7.444 7.798 -0.354 RESID 133 (W): N 122.208 122.208 118.541 3.667 RESID 133 (W): C 178.412 178.412 178.924 -0.512 RESID 133 (W): CA 57.982 57.982 58.879 -0.897 RESID 133 (W): CB 28.473 28.473 28.580 -0.107 RESID 133 (W): H 7.848 7.848 7.547 0.301 RESID 134 (I): N 119.377 119.377 120.014 -0.637 RESID 134 (I): C 178.229 178.229 178.282 -0.053 RESID 134 (I): CA 64.967 64.967 65.800 -0.833 RESID 134 (I): CB 36.899 36.899 37.474 -0.575 RESID 134 (I): H 8.366 8.366 7.919 0.447 RESID 135 (I): N 121.583 121.583 120.062 1.521 RESID 135 (I): C 178.458 178.458 177.984 0.474 RESID 135 (I): CA 65.759 65.759 65.660 0.099 RESID 135 (I): CB 36.560 36.560 37.655 -1.095 RESID 135 (I): H 8.721 8.721 8.098 0.623 RESID 136 (L): N 122.910 122.910 119.851 3.059 RESID 136 (L): C 180.667 180.667 179.304 1.363 RESID 136 (L): CA 58.390 58.390 58.050 0.340 RESID 136 (L): CB 40.278 40.278 41.269 -0.991 RESID 136 (L): H 8.195 8.195 8.270 -0.075 RESID 137 (G): N 108.295 108.295 107.134 1.161 RESID 137 (G): C 175.559 175.559 176.080 -0.521 RESID 137 (G): CA 47.061 47.061 47.062 -0.001 RESID 137 (G): H 8.105 8.105 7.977 0.128 RESID 138 (L): N 123.082 123.082 122.575 0.507 RESID 138 (L): C 178.850 178.850 178.739 0.111 RESID 138 (L): CA 57.568 57.568 57.804 -0.236 RESID 138 (L): CB 40.986 40.986 41.590 -0.604 RESID 138 (L): H 9.333 9.333 8.357 0.976 RESID 139 (N): N 117.938 117.938 117.637 0.301 RESID 139 (N): C 177.742 177.742 177.525 0.217 RESID 139 (N): CA 56.583 56.583 56.396 0.187 RESID 139 (N): CB 38.574 38.574 38.295 0.279 RESID 139 (N): H 8.607 8.607 8.354 0.253 RESID 140 (K): N 119.634 119.634 120.047 -0.413 RESID 140 (K): C 178.941 178.941 179.197 -0.256 RESID 140 (K): CA 59.532 59.532 59.540 -0.008 RESID 140 (K): CB 31.590 31.590 32.437 -0.847 RESID 140 (K): H 7.489 7.489 7.599 -0.110 RESID 141 (I): N 120.495 120.495 120.172 0.323 RESID 141 (I): C 178.242 178.242 178.325 -0.083 RESID 141 (I): CA 64.715 64.715 65.188 -0.473 RESID 141 (I): CB 37.361 37.361 38.151 -0.790 RESID 141 (I): H 7.820 7.820 7.955 -0.135 RESID 142 (V): N 118.963 118.963 118.146 0.817 RESID 142 (V): C 178.837 178.837 177.035 1.802 RESID 142 (V): CA 65.102 65.102 65.466 -0.364 RESID 142 (V): CB 30.802 30.802 31.533 -0.731 RESID 142 (V): H 8.420 8.420 8.170 0.250 RESID 143 (R): N 118.110 118.110 117.785 0.325 RESID 143 (R): C 177.905 177.905 178.784 -0.879 RESID 143 (R): CA 58.020 58.020 58.798 -0.778 RESID 143 (R): CB 29.103 29.103 30.288 -1.185 RESID 143 (R): H 7.513 7.513 7.878 -0.365 RESID 144 (M): N 118.063 118.063 118.780 -0.717 RESID 144 (M): CA 57.002 57.002 57.150 -0.148 RESID 144 (M): CB 31.937 31.937 33.521 -1.584 RESID 144 (M): H 7.708 7.708 7.606 0.102 RESID 150 (I): C 175.950 175.950 177.179 -1.229 RESID 150 (I): CA 54.937 54.937 63.807 -8.870 RESID 151 (L): N 121.739 121.739 120.678 1.061 RESID 151 (L): C 179.081 179.081 177.123 1.958 RESID 151 (L): CA 57.887 57.887 57.234 0.653 RESID 151 (L): CB 40.276 40.276 42.206 -1.930 RESID 151 (L): H 8.088 8.088 7.723 0.365 RESID 152 (D): N 116.919 116.919 114.793 2.126 RESID 152 (D): CA 54.733 54.733 52.942 1.791 RESID 152 (D): CB 37.577 37.577 40.876 -3.299 RESID 152 (D): H 8.280 8.280 8.610 -0.330 RESID 154 (R): C 175.767 175.767 175.203 0.564 RESID 154 (R): CA 53.765 53.765 54.439 -0.674 RESID 154 (R): CB 31.828 31.828 33.443 -1.615 RESID 155 (Q): N 127.597 127.597 126.090 1.507 RESID 155 (Q): C 177.138 177.138 175.263 1.875 RESID 155 (Q): CA 55.402 55.402 55.871 -0.469 RESID 155 (Q): CB 26.369 26.369 29.434 -3.065 RESID 155 (Q): H 7.702 7.702 7.705 -0.003 RESID 156 (G): N 116.971 116.971 112.638 4.333 RESID 156 (G): C 173.487 173.487 175.010 -1.523 RESID 156 (G): CA 44.620 44.620 43.021 1.599 RESID 156 (G): H 9.766 9.766 8.477 1.289 RESID 157 (P): C 177.024 177.024 176.962 0.062 RESID 157 (P): CA 65.236 65.236 64.679 0.557 RESID 158 (K): N 115.398 115.398 114.060 1.338 RESID 158 (K): C 175.647 175.647 175.795 -0.148 RESID 158 (K): CA 53.552 53.552 55.008 -1.456 RESID 158 (K): CB 31.288 31.288 32.873 -1.585 RESID 158 (K): H 8.449 8.449 7.925 0.524 RESID 159 (E): N 126.015 126.015 123.192 2.823 RESID 159 (E): C 174.613 174.613 174.879 -0.266 RESID 159 (E): CA 53.094 53.094 53.697 -0.603 RESID 159 (E): CB 30.960 30.960 29.334 1.626 RESID 159 (E): H 6.965 6.965 7.567 -0.602 RESID 160 (P): C 177.549 177.549 177.265 0.284 RESID 160 (P): CA 62.981 62.981 63.195 -0.214 RESID 160 (P): CB 31.569 31.569 32.189 -0.620 RESID 161 (F): N 128.330 128.330 124.905 3.425 RESID 161 (F): C 176.802 176.802 176.880 -0.078 RESID 161 (F): CA 62.509 62.509 62.343 0.166 RESID 161 (F): CB 38.425 38.425 39.743 -1.318 RESID 161 (F): H 9.365 9.365 9.155 0.210 RESID 162 (R): N 115.935 115.935 117.603 -1.668 RESID 162 (R): C 177.306 177.306 177.786 -0.480 RESID 162 (R): CA 59.309 59.309 59.191 0.118 RESID 162 (R): CB 28.973 28.973 29.053 -0.080 RESID 162 (R): H 8.955 8.955 8.490 0.465 RESID 163 (D): N 119.341 119.341 120.895 -1.554 RESID 163 (D): C 178.200 178.200 178.045 0.155 RESID 163 (D): CA 56.673 56.673 56.851 -0.178 RESID 163 (D): CB 39.404 39.404 40.452 -1.048 RESID 163 (D): H 6.915 6.915 7.773 -0.858 RESID 164 (Y): N 124.517 124.517 122.043 2.474 RESID 164 (Y): C 176.010 176.010 176.916 -0.906 RESID 164 (Y): CA 59.022 59.022 61.090 -2.068 RESID 164 (Y): CB 37.334 37.334 38.223 -0.889 RESID 164 (Y): H 7.449 7.449 7.618 -0.169 RESID 165 (V): N 120.308 120.308 118.687 1.621 RESID 165 (V): C 177.809 177.809 178.052 -0.243 RESID 165 (V): CA 66.119 66.119 66.939 -0.820 RESID 165 (V): CB 30.516 30.516 30.432 0.084 RESID 165 (V): H 8.233 8.233 7.955 0.278 RESID 166 (D): N 118.556 118.556 119.786 -1.230 RESID 166 (D): C 178.967 178.967 178.539 0.428 RESID 166 (D): CA 57.397 57.397 57.485 -0.088 RESID 166 (D): CB 40.402 40.402 40.698 -0.296 RESID 166 (D): H 7.477 7.477 7.780 -0.303 RESID 167 (R): N 119.305 119.305 119.924 -0.619 RESID 167 (R): C 179.130 179.130 178.383 0.747 RESID 167 (R): CA 59.632 59.632 58.551 1.081 RESID 167 (R): CB 29.301 29.301 29.540 -0.239 RESID 167 (R): H 7.763 7.763 7.877 -0.114 RESID 168 (F): N 124.615 124.615 120.736 3.879 RESID 168 (F): CA 61.879 61.879 62.138 -0.259 RESID 168 (F): H 8.964 8.964 8.526 0.438 RESID 193 (N): C 175.073 175.073 173.923 1.150 RESID 193 (N): CA 52.412 52.412 52.952 -0.540 RESID 193 (N): CB 37.527 37.527 39.337 -1.810 RESID 194 (A): N 124.930 124.930 122.394 2.536 RESID 194 (A): C 175.707 175.707 176.962 -1.255 RESID 194 (A): CA 51.299 51.299 52.043 -0.744 RESID 194 (A): CB 17.885 17.885 19.711 -1.826 RESID 194 (A): H 7.170 7.170 7.442 -0.272 RESID 195 (N): N 119.594 119.594 119.634 -0.040 RESID 195 (N): C 172.979 172.979 175.327 -2.348 RESID 195 (N): CA 50.967 50.967 51.886 -0.919 RESID 195 (N): CB 34.808 34.808 37.209 -2.401 RESID 195 (N): H 8.983 8.983 8.116 0.867 RESID 196 (P): C 178.957 178.957 178.126 0.831 RESID 196 (P): CA 66.313 66.313 66.234 0.080 RESID 196 (P): CB 31.188 31.188 31.771 -0.583 RESID 197 (D): N 115.874 115.874 116.549 -0.675 RESID 197 (D): C 179.114 179.114 178.438 0.676 RESID 197 (D): CA 56.882 56.882 56.604 0.278 RESID 197 (D): CB 40.320 40.320 40.474 -0.154 RESID 197 (D): H 7.625 7.625 8.564 -0.939 RESID 198 (C): N 116.924 116.924 119.811 -2.887 RESID 198 (C): C 176.465 176.465 176.053 0.412 RESID 198 (C): CA 63.169 63.169 61.537 1.632 RESID 198 (C): CB 27.167 27.167 28.020 -0.853 RESID 198 (C): H 8.464 8.464 9.199 -0.735 RESID 199 (K): N 122.133 122.133 121.244 0.889 RESID 199 (K): C 178.115 178.115 178.550 -0.435 RESID 199 (K): CA 60.964 60.964 60.058 0.906 RESID 199 (K): CB 31.361 31.361 32.389 -1.028 RESID 199 (K): H 9.412 9.412 8.597 0.815 RESID 200 (T): N 113.262 113.262 113.127 0.135 RESID 200 (T): C 176.415 176.415 176.490 -0.075 RESID 200 (T): CA 66.219 66.219 65.816 0.403 RESID 200 (T): CB 68.297 68.297 68.516 -0.219 RESID 200 (T): H 7.494 7.494 7.737 -0.243 RESID 201 (I): N 122.732 122.732 121.632 1.100 RESID 201 (I): C 178.415 178.415 178.462 -0.047 RESID 201 (I): CA 63.967 63.967 62.685 1.282 RESID 201 (I): CB 37.242 37.242 37.040 0.202 RESID 201 (I): H 6.728 6.728 7.112 -0.384 RESID 202 (L): N 119.251 119.251 120.817 -1.566 RESID 202 (L): C 180.658 180.658 179.200 1.458 RESID 202 (L): CA 57.064 57.064 57.880 -0.816 RESID 202 (L): CB 40.987 40.987 41.339 -0.352 RESID 202 (L): H 8.385 8.385 8.561 -0.176 RESID 203 (K): N 119.240 119.240 118.450 0.790 RESID 203 (K): C 178.347 178.347 177.118 1.229 RESID 203 (K): CA 58.297 58.297 57.927 0.370 RESID 203 (K): CB 30.704 30.704 32.569 -1.865 RESID 203 (K): H 8.395 8.395 8.456 -0.061 RESID 204 (A): N 120.584 120.584 121.023 -0.439 RESID 204 (A): C 178.811 178.811 177.599 1.212 RESID 204 (A): CA 52.939 52.939 51.768 1.171 RESID 204 (A): CB 17.462 17.462 19.316 -1.854 RESID 204 (A): H 7.115 7.115 7.421 -0.306 RESID 205 (L): N 118.684 118.684 120.438 -1.754 RESID 205 (L): C 178.468 178.468 177.435 1.033 RESID 205 (L): CA 55.890 55.890 54.344 1.546 RESID 205 (L): CB 41.404 41.404 42.406 -1.002 RESID 205 (L): H 7.352 7.352 7.241 0.111 RESID 206 (G): N 104.984 104.984 107.458 -2.474 RESID 206 (G): C 171.732 171.732 174.929 -3.197 RESID 206 (G): CA 43.912 43.912 44.330 -0.418 RESID 206 (G): H 7.381 7.381 8.432 -1.051 RESID 207 (P): C 178.227 178.227 177.609 0.618 RESID 207 (P): CA 63.017 63.017 63.914 -0.897 RESID 207 (P): CB 30.945 30.945 32.105 -1.160 RESID 208 (G): N 110.320 110.320 107.061 3.259 RESID 208 (G): C 174.622 174.622 173.608 1.014 RESID 208 (G): CA 44.911 44.911 44.477 0.434 RESID 208 (G): H 8.686 8.686 8.295 0.391 RESID 209 (A): N 123.707 123.707 124.877 -1.170 RESID 209 (A): C 177.737 177.737 177.429 0.308 RESID 209 (A): CA 52.003 52.003 52.569 -0.566 RESID 209 (A): CB 18.744 18.744 19.243 -0.499 RESID 209 (A): H 7.150 7.150 7.857 -0.707 RESID 210 (T): N 113.619 113.619 114.695 -1.076 RESID 210 (T): C 175.876 175.876 176.132 -0.256 RESID 210 (T): CA 60.024 60.024 60.813 -0.789 RESID 210 (T): CB 70.901 70.901 70.280 0.621 RESID 210 (T): H 8.527 8.527 7.903 0.624 RESID 211 (L): N 122.955 122.955 124.182 -1.227 RESID 211 (L): C 179.156 179.156 179.264 -0.108 RESID 211 (L): CA 57.708 57.708 58.478 -0.770 RESID 211 (L): CB 40.105 40.105 41.556 -1.451 RESID 211 (L): H 8.744 8.744 8.723 0.021 RESID 212 (E): N 117.895 117.895 119.346 -1.451 RESID 212 (E): C 179.562 179.562 178.867 0.695 RESID 212 (E): CA 59.890 59.890 59.790 0.100 RESID 212 (E): CB 28.175 28.175 29.274 -1.099 RESID 212 (E): H 8.475 8.475 8.713 -0.238 RESID 213 (E): N 120.952 120.952 119.363 1.589 RESID 213 (E): C 180.145 180.145 179.100 1.045 RESID 213 (E): CA 58.972 58.972 58.990 -0.018 RESID 213 (E): CB 28.702 28.702 29.135 -0.433 RESID 213 (E): H 7.697 7.697 7.571 0.126 RESID 214 (M): N 120.336 120.336 119.620 0.716 RESID 214 (M): C 177.479 177.479 178.408 -0.929 RESID 214 (M): CA 59.799 59.799 59.858 -0.059 RESID 214 (M): CB 32.189 32.189 32.579 -0.390 RESID 214 (M): H 8.425 8.425 8.409 0.016 RESID 215 (M): N 117.288 117.288 119.387 -2.099 RESID 215 (M): C 179.727 179.727 178.120 1.607 RESID 215 (M): CA 58.940 58.940 58.381 0.559 RESID 215 (M): CB 31.779 31.779 31.994 -0.215 RESID 215 (M): H 8.724 8.724 8.385 0.339 RESID 216 (T): N 117.071 117.071 115.318 1.753 RESID 216 (T): C 176.723 176.723 177.237 -0.514 RESID 216 (T): CA 66.075 66.075 66.770 -0.695 RESID 216 (T): CB 68.086 68.086 68.670 -0.584 RESID 216 (T): H 8.249 8.249 8.001 0.248 RESID 217 (A): N 123.326 123.326 124.718 -1.392 RESID 217 (A): C 179.598 179.598 178.633 0.965 RESID 217 (A): CA 54.428 54.428 54.429 -0.001 RESID 217 (A): CB 18.026 18.026 18.573 -0.547 RESID 217 (A): H 7.888 7.888 8.225 -0.337 RESID 218 (C): N 111.345 111.345 116.270 -4.925 RESID 218 (C): C 175.569 175.569 173.906 1.663 RESID 218 (C): CA 59.945 59.945 58.432 1.513 RESID 218 (C): CB 27.627 27.627 28.005 -0.378 RESID 218 (C): H 7.323 7.323 7.677 -0.354 RESID 219 (Q): N 122.489 122.489 121.510 0.979 RESID 219 (Q): C 176.515 176.515 176.341 0.174 RESID 219 (Q): CA 57.867 57.867 57.276 0.591 RESID 219 (Q): CB 27.685 27.685 28.923 -1.238 RESID 219 (Q): H 7.449 7.449 7.384 0.065 RESID 220 (G): N 109.961 109.961 113.349 -3.388 RESID 220 (G): C 174.537 174.537 173.815 0.722 RESID 220 (G): CA 44.908 44.908 45.399 -0.491 RESID 220 (G): H 8.537 8.537 8.647 -0.110 N HA C CA CB H RESID 3 (V): -0.716 ----- -0.216 -0.764 -1.877 -0.142 RESID 4 (Q): -1.324 ----- 1.146 -0.080 -1.023 -0.311 RESID 5 (N): 1.485 ----- 0.107 -2.865 -1.065 -0.126 RESID 6 (L): -3.311 ----- 1.113 -0.393 -1.424 -0.554 RESID 7 (Q): -0.842 ----- -0.162 0.356 -0.084 -0.407 RESID 8 (G): 2.337 ----- 0.090 -0.110 ----- 0.477 RESID 9 (Q): 1.413 ----- -0.215 -1.455 -0.590 -0.141 RESID 10 (M): -1.293 ----- -0.464 -0.814 -1.370 -0.238 RESID 11 (V): 0.927 ----- -0.108 0.281 -0.754 0.145 RESID 12 (H): 3.982 ----- ----- 2.867 1.375 0.594 RESID 13 (Q): 1.541 ----- -0.810 -0.585 1.189 -0.260 RESID 14 (A): -2.689 ----- 0.042 -0.298 -1.606 -0.130 RESID 15 (I): 2.869 ----- -1.572 0.483 0.027 -0.204 RESID 16 (S): 2.782 ----- -0.162 -1.052 -1.270 0.131 RESID 17 (P): ----- ----- 0.769 -0.067 -0.689 ----- RESID 18 (R): 0.174 ----- 1.055 -1.341 -1.044 0.173 RESID 19 (T): 4.292 ----- -0.629 0.137 -0.578 0.282 RESID 20 (L): -1.663 ----- -1.032 -0.294 -1.276 -0.595 RESID 21 (N): -1.230 ----- -0.165 -0.528 -0.362 0.185 RESID 22 (A): -1.235 ----- ----- -0.715 -0.753 -0.343 RESID 23 (W): ----- ----- -2.288 -2.211 ----- ----- RESID 24 (V): 0.062 ----- 0.207 0.172 -0.741 0.068 RESID 25 (K): -2.977 ----- -0.275 -1.019 -1.560 0.102 RESID 26 (V): ----- ----- -0.453 -1.139 ----- ----- RESID 27 (V): 1.217 ----- 1.337 -0.776 ----- -0.107 RESID 28 (E): 1.552 ----- -0.804 -0.332 -0.482 0.628 RESID 29 (E): -2.330 ----- -0.150 0.069 -0.215 -0.009 RESID 30 (K): -4.263 ----- 1.113 0.859 1.397 -0.005 RESID 31 (A): 0.260 ----- -2.636 -1.747 -1.885 0.522 RESID 32 (F): -2.881 ----- 0.105 1.849 -1.462 -0.865 RESID 33 (S): -3.870 ----- -1.084 -1.019 -0.078 -0.321 RESID 34 (P): ----- ----- 0.180 0.223 -0.976 ----- RESID 35 (E): 0.178 ----- -1.369 -0.731 0.169 -0.295 RESID 36 (V): -2.653 ----- -0.919 -1.438 -0.882 0.236 RESID 37 (I): -0.855 ----- 0.406 0.173 -1.470 -0.081 RESID 38 (P): ----- ----- 1.345 -1.090 -1.762 ----- RESID 39 (M): -0.825 ----- -1.102 0.035 -0.724 -0.593 RESID 40 (F): 0.504 ----- 1.003 0.112 -1.214 -0.105 RESID 41 (S): -0.682 ----- -0.676 1.048 ----- 0.248 RESID 42 (A): -2.229 ----- 0.331 -0.515 -1.198 0.166 RESID 43 (L): ----- ----- -0.972 -1.303 ----- ----- RESID 44 (S): -0.514 ----- 0.646 -0.292 -0.452 -0.302 RESID 45 (E): 2.491 ----- 1.229 -0.090 -1.482 -0.023 RESID 46 (G): 4.166 ----- 0.283 0.445 ----- 0.764 RESID 47 (A): -4.615 ----- 1.187 0.674 -0.121 -0.077 RESID 48 (T): -6.730 ----- 0.075 -0.912 0.604 0.628 RESID 49 (P): ----- ----- -1.475 0.368 -1.865 ----- RESID 50 (Q): -1.014 ----- 1.049 0.607 0.070 0.462 RESID 51 (D): -0.056 ----- -0.765 -0.061 0.242 0.250 RESID 52 (L): 1.028 ----- 0.083 -0.254 -2.406 -0.314 RESID 53 (N): 0.694 ----- 0.676 0.122 -0.646 0.175 RESID 54 (T): 2.351 ----- 0.378 0.368 -1.270 0.441 RESID 55 (M): 0.850 ----- 0.594 1.957 0.380 -0.013 RESID 56 (L): 1.950 ----- -0.769 0.376 -1.271 0.580 RESID 57 (N): -2.064 ----- -0.801 -1.759 -1.157 -0.250 RESID 58 (T): -3.792 ----- -0.803 -1.731 -0.095 -0.394 RESID 59 (V): 3.730 ----- -0.148 2.733 -0.317 -0.255 RESID 60 (G): 2.170 ----- -0.772 -2.283 ----- 0.723 RESID 61 (G): 0.996 ----- -1.419 -0.957 ----- -0.060 RESID 62 (H): -3.069 ----- ----- -0.189 0.147 0.698 RESID 63 (Q): -5.508 ----- 1.543 0.485 -1.272 0.415 RESID 64 (A): -0.038 ----- 1.642 -0.037 -1.066 0.092 RESID 65 (A): 1.397 ----- 0.182 -0.404 -0.942 0.038 RESID 66 (M): -3.180 ----- 1.287 -1.901 -2.202 -0.169 RESID 67 (Q): 1.276 ----- 0.036 -0.775 -1.901 -0.112 RESID 68 (M): 0.556 ----- 0.844 -0.934 -0.870 -0.150 RESID 69 (L): 3.367 ----- -0.347 0.536 -0.537 -0.108 RESID 70 (K): -0.662 ----- 0.154 -0.848 -1.483 -0.058 RESID 71 (E): 1.521 ----- 0.064 -0.157 -0.724 0.210 RESID 72 (T): -0.015 ----- -0.679 -0.091 -0.309 0.038 RESID 73 (I): 0.510 ----- -0.712 -0.128 -0.846 -0.323 RESID 74 (N): -1.242 ----- 1.540 -0.718 -1.190 -0.364 RESID 75 (E): 1.953 ----- 0.808 -0.772 -1.198 0.020 RESID 76 (E): 2.190 ----- 0.937 -0.727 -2.244 -0.006 RESID 77 (A): 2.806 ----- -0.311 -0.551 -1.444 0.274 RESID 78 (A): -0.925 ----- 1.938 -0.497 -1.502 -0.233 RESID 79 (E): 1.643 ----- 0.324 -0.549 -1.383 0.044 RESID 80 (W): 0.246 ----- 1.523 0.573 -0.840 -0.271 RESID 81 (D): 1.911 ----- -0.024 -0.137 -0.894 -0.025 RESID 82 (R): 1.519 ----- 0.093 0.378 -0.691 0.414 RESID 83 (L): -1.719 ----- -0.271 -0.967 -0.880 -0.359 RESID 84 (H): 1.619 ----- ----- 0.027 -2.159 -0.416 RESID 85 (P): ----- ----- 0.302 0.054 -1.522 ----- RESID 86 (V): -0.857 ----- 0.930 -1.497 -0.625 -0.189 RESID 87 (H): -2.478 ----- ----- -0.108 -2.328 0.106 RESID 88 (A): -1.645 ----- -0.691 -0.458 -0.625 -0.079 RESID 89 (G): -0.186 ----- -1.525 -0.291 ----- 0.303 RESID 90 (P): ----- ----- 0.779 -0.169 -1.289 ----- RESID 91 (I): 0.102 ----- -0.333 -0.156 -0.326 0.030 RESID 92 (A): 0.097 ----- -1.878 -0.853 -1.469 -0.106 RESID 93 (P): ----- ----- 0.995 -0.936 -1.248 ----- RESID 94 (G): 8.530 ----- 0.411 0.019 ----- 0.469 RESID 95 (Q): 1.435 ----- 0.076 -0.019 -2.500 -0.080 RESID 96 (M): 1.089 ----- 0.779 -0.427 -1.248 0.066 RESID 97 (R): -2.439 ----- -0.995 -1.456 -2.076 0.118 RESID 98 (E): -1.599 ----- -0.614 -0.908 -0.837 -0.065 RESID 99 (P): ----- ----- 1.092 0.243 ----- ----- RESID 100 (R): 0.890 ----- 0.220 -2.115 -2.271 1.370 RESID 101 (G): 9.117 ----- 0.037 0.255 ----- 2.401 RESID 102 (S): -0.636 ----- 0.704 -1.123 -1.258 0.605 RESID 103 (D): 0.318 ----- 1.862 -0.666 0.167 -0.081 RESID 104 (I): 7.110 ----- -3.800 1.271 -1.683 -0.050 RESID 105 (A): -5.671 ----- -0.321 -1.466 -1.542 -0.633 RESID 106 (G): -4.191 ----- -1.647 -0.902 ----- -0.433 RESID 107 (T): -1.956 ----- 1.293 -1.752 -0.741 0.283 RESID 108 (T): -5.506 ----- -1.029 -0.708 -0.943 -0.502 RESID 109 (S): -4.467 ----- 0.538 -3.569 -0.412 -0.832 RESID 110 (T): -1.428 ----- 0.097 -1.302 0.182 -0.392 RESID 111 (L): 0.566 ----- -0.860 -0.512 -0.700 0.236 RESID 112 (Q): -1.779 ----- 1.165 -0.344 -0.919 -0.622 RESID 113 (E): 1.140 ----- -1.336 -0.777 -0.850 -0.061 RESID 114 (Q): -1.221 ----- -0.391 0.089 -1.982 -0.206 RESID 115 (I): -1.577 ----- 1.394 0.155 -0.328 -0.047 RESID 116 (G): 3.292 ----- -0.212 -0.078 ----- -0.060 RESID 117 (W): -0.795 ----- 0.002 3.021 -2.272 0.229 RESID 118 (M): -1.106 ----- -0.009 1.322 1.240 0.071 RESID 119 (T): -3.349 ----- -0.802 -1.034 0.002 0.017 RESID 120 (H): -0.673 ----- ----- -0.234 -3.232 -0.692 RESID 121 (N): -0.477 ----- -0.850 -1.861 0.935 -0.111 RESID 123 (P): ----- ----- 1.458 0.512 -0.494 ----- RESID 124 (I): 0.879 ----- 1.483 1.552 -0.674 -0.457 RESID 125 (P): ----- ----- -1.179 0.212 -1.738 ----- RESID 126 (V): -2.174 ----- -0.452 -0.038 -1.150 0.968 RESID 127 (G): -1.869 ----- -0.734 -0.541 ----- -0.467 RESID 128 (E): -0.638 ----- 0.788 -1.131 -0.895 -0.080 RESID 129 (I): 1.513 ----- -1.191 -0.087 -0.468 0.029 RESID 130 (Y): -2.250 ----- 1.162 -4.040 -1.970 -0.465 RESID 131 (K): -2.623 ----- -0.926 0.238 -1.101 0.080 RESID 132 (R): -1.719 ----- 0.514 -0.435 -1.727 -0.354 RESID 133 (W): 3.667 ----- -0.512 -0.897 -0.107 0.301 RESID 134 (I): -0.637 ----- -0.053 -0.833 -0.575 0.447 RESID 135 (I): 1.521 ----- 0.474 0.099 -1.095 0.623 RESID 136 (L): 3.059 ----- 1.363 0.340 -0.991 -0.075 RESID 137 (G): 1.161 ----- -0.521 -0.001 ----- 0.128 RESID 138 (L): 0.507 ----- 0.111 -0.236 -0.604 0.976 RESID 139 (N): 0.301 ----- 0.217 0.187 0.279 0.253 RESID 140 (K): -0.413 ----- -0.256 -0.008 -0.847 -0.110 RESID 141 (I): 0.323 ----- -0.083 -0.473 -0.790 -0.135 RESID 142 (V): 0.817 ----- 1.802 -0.364 -0.731 0.250 RESID 143 (R): 0.325 ----- -0.879 -0.778 -1.185 -0.365 RESID 144 (M): -0.717 ----- ----- -0.148 -1.584 0.102 RESID 150 (I): ----- ----- -1.229 -8.870 ----- ----- RESID 151 (L): 1.061 ----- 1.958 0.653 -1.930 0.365 RESID 152 (D): 2.126 ----- ----- 1.791 -3.299 -0.330 RESID 154 (R): ----- ----- 0.564 -0.674 -1.615 ----- RESID 155 (Q): 1.507 ----- 1.875 -0.469 -3.065 -0.003 RESID 156 (G): 4.333 ----- -1.523 1.599 ----- 1.289 RESID 157 (P): ----- ----- 0.062 0.557 ----- ----- RESID 158 (K): 1.338 ----- -0.148 -1.456 -1.585 0.524 RESID 159 (E): 2.823 ----- -0.266 -0.603 1.626 -0.602 RESID 160 (P): ----- ----- 0.284 -0.214 -0.620 ----- RESID 161 (F): 3.425 ----- -0.078 0.166 -1.318 0.210 RESID 162 (R): -1.668 ----- -0.480 0.118 -0.080 0.465 RESID 163 (D): -1.554 ----- 0.155 -0.178 -1.048 -0.858 RESID 164 (Y): 2.474 ----- -0.906 -2.068 -0.889 -0.169 RESID 165 (V): 1.621 ----- -0.243 -0.820 0.084 0.278 RESID 166 (D): -1.230 ----- 0.428 -0.088 -0.296 -0.303 RESID 167 (R): -0.619 ----- 0.747 1.081 -0.239 -0.114 RESID 168 (F): 3.879 ----- ----- -0.259 ----- 0.438 RESID 193 (N): ----- ----- 1.150 -0.540 -1.810 ----- RESID 194 (A): 2.536 ----- -1.255 -0.744 -1.826 -0.272 RESID 195 (N): -0.040 ----- -2.348 -0.919 -2.401 0.867 RESID 196 (P): ----- ----- 0.831 0.080 -0.583 ----- RESID 197 (D): -0.675 ----- 0.676 0.278 -0.154 -0.939 RESID 198 (C): -2.887 ----- 0.412 1.632 -0.853 -0.735 RESID 199 (K): 0.889 ----- -0.435 0.906 -1.028 0.815 RESID 200 (T): 0.135 ----- -0.075 0.403 -0.219 -0.243 RESID 201 (I): 1.100 ----- -0.047 1.282 0.202 -0.384 RESID 202 (L): -1.566 ----- 1.458 -0.816 -0.352 -0.176 RESID 203 (K): 0.790 ----- 1.229 0.370 -1.865 -0.061 RESID 204 (A): -0.439 ----- 1.212 1.171 -1.854 -0.306 RESID 205 (L): -1.754 ----- 1.033 1.546 -1.002 0.111 RESID 206 (G): -2.474 ----- -3.197 -0.418 ----- -1.051 RESID 207 (P): ----- ----- 0.618 -0.897 -1.160 ----- RESID 208 (G): 3.259 ----- 1.014 0.434 ----- 0.391 RESID 209 (A): -1.170 ----- 0.308 -0.566 -0.499 -0.707 RESID 210 (T): -1.076 ----- -0.256 -0.789 0.621 0.624 RESID 211 (L): -1.227 ----- -0.108 -0.770 -1.451 0.021 RESID 212 (E): -1.451 ----- 0.695 0.100 -1.099 -0.238 RESID 213 (E): 1.589 ----- 1.045 -0.018 -0.433 0.126 RESID 214 (M): 0.716 ----- -0.929 -0.059 -0.390 0.016 RESID 215 (M): -2.099 ----- 1.607 0.559 -0.215 0.339 RESID 216 (T): 1.753 ----- -0.514 -0.695 -0.584 0.248 RESID 217 (A): -1.392 ----- 0.965 -0.001 -0.547 -0.337 RESID 218 (C): -4.925 ----- 1.663 1.513 -0.378 -0.354 RESID 219 (Q): 0.979 ----- 0.174 0.591 -1.238 0.065 RESID 220 (G): -3.388 ----- 0.722 -0.491 ----- -0.110 DATA CS_STAT_INFO N RMS: 2.475 ppm Count: 168 Average Difference: 0.014 +/- 2.483 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.002 ppm Count: 179 Average Difference: -0.052 +/- 1.004 ppm DATA CS_STAT_INFO CA RMS: 1.205 ppm Count: 188 Average Difference: 0.307 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 1.286 ppm Count: 164 Average Difference: 0.934 +/- 0.886 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 168 Average Difference: -0.015 +/- 0.451 ppm ############################################################################ For conformer 81: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 118.265 3.532 RESID 2 (I): C 175.076 175.076 174.371 0.705 RESID 2 (I): CA 60.065 60.065 58.580 1.485 RESID 2 (I): CB 36.922 36.922 39.865 -2.943 RESID 2 (I): H 8.833 8.833 8.089 0.744 RESID 3 (V): N 123.386 123.386 124.065 -0.679 RESID 3 (V): C 173.600 173.600 173.969 -0.369 RESID 3 (V): CA 58.889 58.889 60.261 -1.373 RESID 3 (V): CB 34.329 34.329 36.351 -2.022 RESID 3 (V): H 8.866 8.866 8.967 -0.101 RESID 4 (Q): N 122.509 122.509 122.136 0.373 RESID 4 (Q): C 176.878 176.878 176.125 0.753 RESID 4 (Q): CA 54.598 54.598 54.505 0.093 RESID 4 (Q): CB 29.830 29.830 30.556 -0.726 RESID 4 (Q): H 8.295 8.295 8.487 -0.192 RESID 5 (N): N 124.919 124.919 123.162 1.757 RESID 5 (N): C 177.265 177.265 177.319 -0.054 RESID 5 (N): CA 50.735 50.735 53.460 -2.725 RESID 5 (N): CB 38.044 38.044 38.937 -0.893 RESID 5 (N): H 8.826 8.826 8.925 -0.099 RESID 6 (L): N 119.054 119.054 123.088 -4.034 RESID 6 (L): C 178.117 178.117 177.281 0.836 RESID 6 (L): CA 57.091 57.091 57.443 -0.352 RESID 6 (L): CB 40.486 40.486 41.531 -1.045 RESID 6 (L): H 8.122 8.122 8.640 -0.518 RESID 7 (Q): N 116.418 116.418 117.213 -0.795 RESID 7 (Q): C 176.219 176.219 176.142 0.077 RESID 7 (Q): CA 55.744 55.744 55.722 0.022 RESID 7 (Q): CB 27.704 27.704 28.594 -0.890 RESID 7 (Q): H 7.508 7.508 7.922 -0.414 RESID 8 (G): N 108.195 108.195 106.569 1.626 RESID 8 (G): C 174.173 174.173 173.860 0.313 RESID 8 (G): CA 44.989 44.989 44.984 0.005 RESID 8 (G): H 8.030 8.030 7.507 0.523 RESID 9 (Q): N 120.479 120.479 119.785 0.694 RESID 9 (Q): C 175.131 175.131 175.025 0.106 RESID 9 (Q): CA 53.889 53.889 55.287 -1.398 RESID 9 (Q): CB 28.735 28.735 29.494 -0.759 RESID 9 (Q): H 7.856 7.856 7.975 -0.119 RESID 10 (M): N 121.290 121.290 124.585 -3.295 RESID 10 (M): C 175.928 175.928 175.929 -0.001 RESID 10 (M): CA 53.759 53.759 55.349 -1.590 RESID 10 (M): CB 30.347 30.347 31.763 -1.416 RESID 10 (M): H 8.403 8.403 8.535 -0.132 RESID 11 (V): N 120.364 120.364 121.504 -1.140 RESID 11 (V): C 174.208 174.208 173.715 0.493 RESID 11 (V): CA 59.235 59.235 58.533 0.702 RESID 11 (V): CB 34.606 34.606 36.630 -2.024 RESID 11 (V): H 9.036 9.036 8.759 0.277 RESID 12 (H): N 121.877 121.877 123.538 -1.661 RESID 12 (H): CA 56.827 56.827 56.433 0.394 RESID 12 (H): CB 31.713 31.713 30.662 1.051 RESID 12 (H): H 8.642 8.642 8.692 -0.050 RESID 13 (Q): N 126.102 126.102 126.765 -0.663 RESID 13 (Q): C 173.703 173.703 174.361 -0.658 RESID 13 (Q): CA 53.626 53.626 54.345 -0.719 RESID 13 (Q): CB 31.524 31.524 30.864 0.660 RESID 13 (Q): H 7.905 7.905 7.960 -0.055 RESID 14 (A): N 125.798 125.798 126.264 -0.466 RESID 14 (A): C 178.115 178.115 177.867 0.248 RESID 14 (A): CA 51.739 51.739 52.265 -0.526 RESID 14 (A): CB 18.009 18.009 19.609 -1.600 RESID 14 (A): H 8.248 8.248 8.406 -0.158 RESID 15 (I): N 121.853 121.853 122.439 -0.586 RESID 15 (I): C 174.670 174.670 176.803 -2.133 RESID 15 (I): CA 61.604 61.604 61.087 0.517 RESID 15 (I): CB 37.613 37.613 37.357 0.256 RESID 15 (I): H 8.207 8.207 8.509 -0.302 RESID 16 (S): N 123.681 123.681 123.453 0.228 RESID 16 (S): C 174.298 174.298 174.193 0.105 RESID 16 (S): CA 55.823 55.823 57.380 -1.557 RESID 16 (S): CB 63.057 63.057 63.660 -0.603 RESID 16 (S): H 8.391 8.391 8.440 -0.049 RESID 17 (P): C 178.827 178.827 178.302 0.525 RESID 17 (P): CA 65.038 65.038 65.437 -0.399 RESID 17 (P): CB 31.142 31.142 31.864 -0.722 RESID 18 (R): N 116.467 116.467 117.228 -0.761 RESID 18 (R): C 179.351 179.351 178.621 0.730 RESID 18 (R): CA 58.853 58.853 59.845 -0.992 RESID 18 (R): CB 28.926 28.926 29.861 -0.935 RESID 18 (R): H 7.914 7.914 8.644 -0.730 RESID 19 (T): N 119.838 119.838 118.506 1.332 RESID 19 (T): C 175.796 175.796 176.470 -0.674 RESID 19 (T): CA 65.919 65.919 66.552 -0.633 RESID 19 (T): CB 67.762 67.762 68.628 -0.866 RESID 19 (T): H 7.620 7.620 7.337 0.283 RESID 20 (L): N 121.383 121.383 122.834 -1.451 RESID 20 (L): C 178.591 178.591 178.400 0.191 RESID 20 (L): CA 57.802 57.802 58.333 -0.531 RESID 20 (L): CB 40.426 40.426 41.897 -1.471 RESID 20 (L): H 7.963 7.963 8.492 -0.529 RESID 21 (N): N 116.284 116.284 117.638 -1.354 RESID 21 (N): C 177.526 177.526 177.644 -0.118 RESID 21 (N): CA 55.679 55.679 55.935 -0.256 RESID 21 (N): CB 37.657 37.657 38.148 -0.491 RESID 21 (N): H 8.518 8.518 8.346 0.172 RESID 22 (A): N 122.464 122.464 123.406 -0.942 RESID 22 (A): CA 54.486 54.486 55.190 -0.704 RESID 22 (A): CB 17.409 17.409 18.140 -0.731 RESID 22 (A): H 7.686 7.686 7.954 -0.268 RESID 23 (W): C 175.906 175.906 178.085 -2.179 RESID 23 (W): CA 58.118 58.118 60.014 -1.896 RESID 24 (V): N 118.364 118.364 119.521 -1.157 RESID 24 (V): C 178.306 178.306 177.474 0.832 RESID 24 (V): CA 66.121 66.121 65.786 0.335 RESID 24 (V): CB 30.675 30.675 31.799 -1.125 RESID 24 (V): H 8.211 8.211 8.199 0.012 RESID 25 (K): N 118.058 118.058 120.489 -2.431 RESID 25 (K): C 178.704 178.704 178.489 0.215 RESID 25 (K): CA 58.386 58.386 58.331 0.055 RESID 25 (K): CB 30.792 30.792 31.761 -0.969 RESID 25 (K): H 7.664 7.664 7.537 0.127 RESID 26 (V): C 177.469 177.469 177.947 -0.478 RESID 26 (V): CA 65.601 65.601 66.848 -1.247 RESID 27 (V): N 120.450 120.450 119.098 1.352 RESID 27 (V): C 179.017 179.017 177.778 1.239 RESID 27 (V): CA 65.332 65.332 66.264 -0.932 RESID 27 (V): H 7.267 7.267 7.358 -0.091 RESID 28 (E): N 120.013 120.013 118.952 1.061 RESID 28 (E): C 178.548 178.548 179.336 -0.788 RESID 28 (E): CA 58.829 58.829 59.416 -0.587 RESID 28 (E): CB 28.996 28.996 29.584 -0.588 RESID 28 (E): H 8.152 8.152 7.551 0.601 RESID 29 (E): N 116.341 116.341 117.736 -1.395 RESID 29 (E): C 178.425 178.425 178.597 -0.172 RESID 29 (E): CA 58.074 58.074 57.770 0.304 RESID 29 (E): CB 29.963 29.963 30.279 -0.316 RESID 29 (E): H 8.016 8.016 8.071 -0.055 RESID 30 (K): N 115.917 115.917 119.550 -3.633 RESID 30 (K): C 176.723 176.723 175.905 0.818 RESID 30 (K): CA 54.979 54.979 53.940 1.039 RESID 30 (K): CB 31.428 31.428 30.309 1.119 RESID 30 (K): H 8.305 8.305 8.227 0.078 RESID 31 (A): N 123.568 123.568 123.327 0.241 RESID 31 (A): C 174.002 174.002 176.635 -2.633 RESID 31 (A): CA 52.659 52.659 54.487 -1.828 RESID 31 (A): CB 16.561 16.561 18.582 -2.022 RESID 31 (A): H 7.776 7.776 7.297 0.479 RESID 32 (F): N 113.734 113.734 116.994 -3.260 RESID 32 (F): C 174.655 174.655 174.535 0.120 RESID 32 (F): CA 57.609 57.609 55.845 1.764 RESID 32 (F): CB 36.684 36.684 38.110 -1.426 RESID 32 (F): H 7.165 7.165 8.135 -0.970 RESID 33 (S): N 114.771 114.771 118.026 -3.255 RESID 33 (S): C 173.330 173.330 174.624 -1.294 RESID 33 (S): CA 56.575 56.575 55.725 0.850 RESID 33 (S): CB 62.710 62.710 64.006 -1.296 RESID 33 (S): H 7.103 7.103 7.526 -0.423 RESID 34 (P): C 178.587 178.587 177.992 0.595 RESID 34 (P): CA 65.758 65.758 65.179 0.579 RESID 34 (P): CB 30.853 30.853 31.668 -0.815 RESID 35 (E): N 116.146 116.146 117.668 -1.522 RESID 35 (E): C 177.344 177.344 178.670 -1.326 RESID 35 (E): CA 58.325 58.325 58.609 -0.284 RESID 35 (E): CB 28.896 28.896 28.823 0.073 RESID 35 (E): H 8.524 8.524 7.837 0.687 RESID 36 (V): N 117.234 117.234 119.901 -2.667 RESID 36 (V): C 176.812 176.812 177.720 -0.908 RESID 36 (V): CA 64.662 64.662 66.097 -1.434 RESID 36 (V): CB 30.815 30.815 31.680 -0.865 RESID 36 (V): H 8.182 8.182 7.944 0.238 RESID 37 (I): N 119.576 119.576 120.434 -0.858 RESID 37 (I): C 175.364 175.364 174.954 0.410 RESID 37 (I): CA 67.294 67.294 67.104 0.190 RESID 37 (I): CB 34.073 34.073 35.539 -1.466 RESID 37 (I): H 7.438 7.438 7.514 -0.076 RESID 38 (P): C 180.208 180.208 178.913 1.295 RESID 38 (P): CA 64.949 64.949 66.017 -1.068 RESID 38 (P): CB 29.647 29.647 31.377 -1.730 RESID 39 (M): N 116.366 116.366 116.928 -0.562 RESID 39 (M): C 177.328 177.328 178.528 -1.200 RESID 39 (M): CA 57.774 57.774 57.579 0.195 RESID 39 (M): CB 31.107 31.107 31.764 -0.657 RESID 39 (M): H 7.018 7.018 7.571 -0.553 RESID 40 (F): N 120.980 120.980 121.197 -0.217 RESID 40 (F): C 178.739 178.739 177.606 1.133 RESID 40 (F): CA 61.458 61.458 61.503 -0.045 RESID 40 (F): CB 37.615 37.615 38.806 -1.191 RESID 40 (F): H 8.748 8.748 9.017 -0.269 RESID 41 (S): N 114.837 114.837 114.944 -0.107 RESID 41 (S): C 175.784 175.784 176.311 -0.527 RESID 41 (S): CA 61.979 61.979 61.425 0.554 RESID 41 (S): H 8.327 8.327 8.078 0.249 RESID 42 (A): N 122.409 122.409 123.871 -1.462 RESID 42 (A): C 180.423 180.423 180.403 0.020 RESID 42 (A): CA 54.191 54.191 54.677 -0.486 RESID 42 (A): CB 17.418 17.418 18.672 -1.254 RESID 42 (A): H 7.703 7.703 7.509 0.194 RESID 43 (L): C 176.663 176.663 178.219 -1.556 RESID 43 (L): CA 55.701 55.701 56.862 -1.161 RESID 44 (S): N 109.630 109.630 112.235 -2.605 RESID 44 (S): C 174.789 174.789 173.374 1.415 RESID 44 (S): CA 57.060 57.060 57.279 -0.219 RESID 44 (S): CB 62.801 62.801 62.289 0.512 RESID 44 (S): H 7.083 7.083 7.508 -0.425 RESID 45 (E): N 125.573 125.573 122.590 2.983 RESID 45 (E): C 178.209 178.209 177.778 0.431 RESID 45 (E): CA 57.828 57.828 57.698 0.130 RESID 45 (E): CB 28.286 28.286 29.618 -1.332 RESID 45 (E): H 7.005 7.005 7.153 -0.148 RESID 46 (G): N 115.883 115.883 112.178 3.705 RESID 46 (G): C 174.335 174.335 173.739 0.596 RESID 46 (G): CA 45.438 45.438 45.253 0.185 RESID 46 (G): H 9.218 9.218 8.552 0.666 RESID 47 (A): N 120.289 120.289 124.805 -4.516 RESID 47 (A): C 178.457 178.457 177.209 1.248 RESID 47 (A): CA 52.699 52.699 52.052 0.647 RESID 47 (A): CB 19.300 19.300 19.453 -0.153 RESID 47 (A): H 7.425 7.425 7.487 -0.062 RESID 48 (T): N 109.456 109.456 116.019 -6.563 RESID 48 (T): C 174.625 174.625 174.747 -0.122 RESID 48 (T): CA 59.497 59.497 60.214 -0.717 RESID 48 (T): CB 68.913 68.913 68.496 0.417 RESID 48 (T): H 8.714 8.714 8.044 0.670 RESID 49 (P): C 176.943 176.943 178.505 -1.562 RESID 49 (P): CA 66.751 66.751 66.320 0.431 RESID 49 (P): CB 29.736 29.736 31.688 -1.952 RESID 50 (Q): N 116.430 116.430 117.262 -0.832 RESID 50 (Q): C 178.919 178.919 177.892 1.027 RESID 50 (Q): CA 59.693 59.693 58.968 0.725 RESID 50 (Q): CB 28.084 28.084 27.986 0.098 RESID 50 (Q): H 8.343 8.343 8.470 -0.127 RESID 51 (D): N 120.777 120.777 120.556 0.221 RESID 51 (D): C 178.224 178.224 179.079 -0.855 RESID 51 (D): CA 57.243 57.243 57.369 -0.126 RESID 51 (D): CB 40.659 40.659 40.537 0.122 RESID 51 (D): H 7.911 7.911 7.710 0.201 RESID 52 (L): N 120.348 120.348 119.022 1.326 RESID 52 (L): C 178.982 178.982 178.811 0.171 RESID 52 (L): CA 57.719 57.719 58.216 -0.497 RESID 52 (L): CB 39.370 39.370 41.807 -2.437 RESID 52 (L): H 8.047 8.047 8.369 -0.322 RESID 53 (N): N 118.184 118.184 117.341 0.843 RESID 53 (N): C 178.149 178.149 177.483 0.666 RESID 53 (N): CA 56.040 56.040 55.859 0.180 RESID 53 (N): CB 36.716 36.716 37.341 -0.625 RESID 53 (N): H 8.598 8.598 8.455 0.143 RESID 54 (T): N 120.221 120.221 118.422 1.799 RESID 54 (T): C 177.093 177.093 176.791 0.302 RESID 54 (T): CA 66.747 66.747 66.814 -0.067 RESID 54 (T): CB 67.605 67.605 68.634 -1.029 RESID 54 (T): H 8.376 8.376 8.009 0.367 RESID 55 (M): N 120.351 120.351 119.511 0.840 RESID 55 (M): C 179.471 179.471 178.637 0.834 RESID 55 (M): CA 59.922 59.922 57.021 2.901 RESID 55 (M): CB 32.091 32.091 31.439 0.652 RESID 55 (M): H 7.899 7.899 8.002 -0.103 RESID 56 (L): N 121.056 121.056 120.308 0.748 RESID 56 (L): C 178.977 178.977 179.606 -0.629 RESID 56 (L): CA 57.792 57.792 57.825 -0.033 RESID 56 (L): CB 40.223 40.223 41.307 -1.084 RESID 56 (L): H 8.531 8.531 8.056 0.475 RESID 57 (N): N 116.462 116.462 118.236 -1.774 RESID 57 (N): C 177.102 177.102 178.126 -1.024 RESID 57 (N): CA 54.773 54.773 56.431 -1.658 RESID 57 (N): CB 37.592 37.592 38.606 -1.014 RESID 57 (N): H 8.376 8.376 8.606 -0.230 RESID 58 (T): N 111.759 111.759 115.895 -4.136 RESID 58 (T): C 174.958 174.958 175.535 -0.577 RESID 58 (T): CA 63.640 63.640 65.433 -1.792 RESID 58 (T): CB 69.069 69.069 69.432 -0.363 RESID 58 (T): H 7.485 7.485 7.784 -0.299 RESID 59 (V): N 120.111 120.111 116.148 3.963 RESID 59 (V): C 175.994 175.994 176.137 -0.143 RESID 59 (V): CA 62.564 62.564 59.755 2.809 RESID 59 (V): CB 30.523 30.523 30.785 -0.262 RESID 59 (V): H 7.304 7.304 7.556 -0.252 RESID 60 (G): N 113.268 113.268 111.082 2.186 RESID 60 (G): C 174.472 174.472 175.226 -0.754 RESID 60 (G): CA 44.892 44.892 47.169 -2.277 RESID 60 (G): H 8.192 8.192 7.465 0.727 RESID 61 (G): N 108.982 108.982 107.915 1.067 RESID 61 (G): C 173.931 173.931 175.316 -1.385 RESID 61 (G): CA 44.891 44.891 45.844 -0.954 RESID 61 (G): H 8.208 8.208 8.255 -0.047 RESID 62 (H): N 119.366 119.366 122.194 -2.828 RESID 62 (H): CA 55.375 55.375 55.731 -0.356 RESID 62 (H): CB 28.338 28.338 27.799 0.539 RESID 62 (H): H 8.250 8.250 7.612 0.638 RESID 63 (Q): N 120.109 120.109 124.268 -4.159 RESID 63 (Q): C 178.616 178.616 177.539 1.077 RESID 63 (Q): CA 60.120 60.120 59.701 0.419 RESID 63 (Q): CB 27.520 27.520 28.888 -1.368 RESID 63 (Q): H 8.314 8.314 7.945 0.369 RESID 64 (A): N 122.074 122.074 122.052 0.022 RESID 64 (A): C 180.645 180.645 178.942 1.703 RESID 64 (A): CA 54.781 54.781 54.830 -0.049 RESID 64 (A): CB 16.830 16.830 18.060 -1.230 RESID 64 (A): H 8.641 8.641 8.481 0.160 RESID 65 (A): N 122.037 122.037 120.686 1.351 RESID 65 (A): C 179.165 179.165 178.979 0.186 RESID 65 (A): CA 54.300 54.300 54.737 -0.437 RESID 65 (A): CB 17.403 17.403 18.349 -0.946 RESID 65 (A): H 7.947 7.947 7.912 0.035 RESID 66 (M): N 115.905 115.905 119.088 -3.183 RESID 66 (M): C 179.427 179.427 178.118 1.309 RESID 66 (M): CA 56.210 56.210 58.185 -1.975 RESID 66 (M): CB 29.680 29.680 31.941 -2.261 RESID 66 (M): H 8.328 8.328 8.493 -0.165 RESID 67 (Q): N 120.620 120.620 119.346 1.274 RESID 67 (Q): C 178.381 178.381 178.350 0.031 RESID 67 (Q): CA 58.494 58.494 59.201 -0.707 RESID 67 (Q): CB 26.902 26.902 28.626 -1.724 RESID 67 (Q): H 8.177 8.177 8.181 -0.004 RESID 68 (M): N 119.708 119.708 118.738 0.970 RESID 68 (M): C 179.669 179.669 178.960 0.709 RESID 68 (M): CA 58.422 58.422 59.391 -0.968 RESID 68 (M): CB 31.717 31.717 32.758 -1.041 RESID 68 (M): H 7.565 7.565 7.729 -0.164 RESID 69 (L): N 123.233 123.233 119.854 3.379 RESID 69 (L): C 178.454 178.454 178.798 -0.344 RESID 69 (L): CA 58.509 58.509 57.978 0.531 RESID 69 (L): CB 40.712 40.712 41.252 -0.540 RESID 69 (L): H 8.292 8.292 8.405 -0.113 RESID 70 (K): N 119.545 119.545 120.416 -0.871 RESID 70 (K): C 178.891 178.891 178.719 0.172 RESID 70 (K): CA 59.369 59.369 60.363 -0.994 RESID 70 (K): CB 30.800 30.800 32.337 -1.537 RESID 70 (K): H 8.309 8.309 8.398 -0.089 RESID 71 (E): N 119.052 119.052 118.036 1.016 RESID 71 (E): C 179.463 179.463 179.556 -0.093 RESID 71 (E): CA 59.085 59.085 59.308 -0.223 RESID 71 (E): CB 28.395 28.395 29.573 -1.178 RESID 71 (E): H 8.167 8.167 7.962 0.205 RESID 72 (T): N 117.959 117.959 116.688 1.271 RESID 72 (T): C 175.916 175.916 176.337 -0.421 RESID 72 (T): CA 66.929 66.929 67.179 -0.250 RESID 72 (T): CB 68.245 68.245 68.716 -0.471 RESID 72 (T): H 7.798 7.798 7.705 0.093 RESID 73 (I): N 122.304 122.304 121.929 0.375 RESID 73 (I): C 176.862 176.862 177.560 -0.698 RESID 73 (I): CA 65.578 65.578 65.734 -0.156 RESID 73 (I): CB 37.005 37.005 37.783 -0.778 RESID 73 (I): H 8.264 8.264 8.679 -0.415 RESID 74 (N): N 116.969 116.969 118.669 -1.700 RESID 74 (N): C 178.642 178.642 177.193 1.449 RESID 74 (N): CA 55.608 55.608 56.835 -1.227 RESID 74 (N): CB 36.993 36.993 38.125 -1.132 RESID 74 (N): H 8.168 8.168 8.645 -0.477 RESID 75 (E): N 122.119 122.119 121.094 1.025 RESID 75 (E): C 179.549 179.549 178.819 0.730 RESID 75 (E): CA 58.922 58.922 59.047 -0.125 RESID 75 (E): CB 28.408 28.408 29.380 -0.971 RESID 75 (E): H 7.917 7.917 7.900 0.017 RESID 76 (E): N 120.864 120.864 118.868 1.996 RESID 76 (E): C 179.419 179.419 178.508 0.911 RESID 76 (E): CA 57.666 57.666 58.377 -0.711 RESID 76 (E): CB 26.090 26.090 28.344 -2.254 RESID 76 (E): H 8.093 8.093 8.140 -0.047 RESID 77 (A): N 124.313 124.313 121.284 3.029 RESID 77 (A): C 178.886 178.886 179.574 -0.688 RESID 77 (A): CA 54.409 54.409 54.860 -0.451 RESID 77 (A): CB 16.646 16.646 17.980 -1.334 RESID 77 (A): H 8.252 8.252 7.930 0.322 RESID 78 (A): N 119.677 119.677 120.566 -0.889 RESID 78 (A): C 181.363 181.363 179.696 1.667 RESID 78 (A): CA 54.216 54.216 54.924 -0.708 RESID 78 (A): CB 16.780 16.780 18.243 -1.463 RESID 78 (A): H 7.448 7.448 7.719 -0.271 RESID 79 (E): N 121.439 121.439 119.871 1.568 RESID 79 (E): C 178.435 178.435 178.089 0.346 RESID 79 (E): CA 58.108 58.108 58.477 -0.369 RESID 79 (E): CB 28.086 28.086 29.376 -1.290 RESID 79 (E): H 7.703 7.703 7.666 0.037 RESID 80 (W): N 121.542 121.542 121.424 0.118 RESID 80 (W): C 179.638 179.638 178.167 1.471 RESID 80 (W): CA 61.332 61.332 60.551 0.781 RESID 80 (W): CB 28.839 28.839 29.600 -0.761 RESID 80 (W): H 8.403 8.403 8.607 -0.204 RESID 81 (D): N 120.032 120.032 119.032 1.000 RESID 81 (D): C 178.560 178.560 178.220 0.340 RESID 81 (D): CA 57.136 57.136 57.171 -0.035 RESID 81 (D): CB 38.998 38.998 40.866 -1.868 RESID 81 (D): H 8.160 8.160 8.168 -0.008 RESID 82 (R): N 121.010 121.010 118.796 2.214 RESID 82 (R): C 178.218 178.218 178.266 -0.048 RESID 82 (R): CA 58.773 58.773 58.152 0.621 RESID 82 (R): CB 29.634 29.634 30.027 -0.393 RESID 82 (R): H 7.773 7.773 7.406 0.367 RESID 83 (L): N 117.073 117.073 115.253 1.820 RESID 83 (L): C 176.303 176.303 176.613 -0.310 RESID 83 (L): CA 54.728 54.728 56.179 -1.451 RESID 83 (L): CB 41.595 41.595 42.327 -0.732 RESID 83 (L): H 7.524 7.524 7.728 -0.204 RESID 84 (H): N 117.332 117.332 115.528 1.804 RESID 84 (H): CA 52.667 52.667 53.063 -0.396 RESID 84 (H): CB 26.492 26.492 28.671 -2.179 RESID 84 (H): H 7.605 7.605 7.848 -0.243 RESID 85 (P): C 177.121 177.121 176.406 0.715 RESID 85 (P): CA 62.693 62.693 62.362 0.331 RESID 85 (P): CB 30.970 30.970 32.390 -1.420 RESID 86 (V): N 121.026 121.026 121.640 -0.614 RESID 86 (V): C 176.285 176.285 174.805 1.480 RESID 86 (V): CA 61.702 61.702 62.887 -1.185 RESID 86 (V): CB 31.980 31.980 32.359 -0.379 RESID 86 (V): H 8.128 8.128 8.287 -0.159 RESID 87 (H): N 125.331 125.331 126.471 -1.140 RESID 87 (H): CA 55.413 55.413 55.497 -0.084 RESID 87 (H): CB 29.192 29.192 30.859 -1.667 RESID 87 (H): H 8.764 8.764 8.573 0.191 RESID 88 (A): N 127.669 127.669 127.552 0.117 RESID 88 (A): C 177.486 177.486 177.686 -0.200 RESID 88 (A): CA 51.838 51.838 52.674 -0.836 RESID 88 (A): CB 18.382 18.382 19.167 -0.785 RESID 88 (A): H 8.390 8.390 8.564 -0.174 RESID 89 (G): N 109.329 109.329 108.893 0.436 RESID 89 (G): C 171.236 171.236 172.894 -1.658 RESID 89 (G): CA 43.948 43.948 44.160 -0.211 RESID 89 (G): H 7.941 7.941 8.197 -0.256 RESID 90 (P): C 176.958 176.958 176.233 0.725 RESID 90 (P): CA 62.511 62.511 62.940 -0.429 RESID 90 (P): CB 31.228 31.228 32.590 -1.362 RESID 91 (I): N 122.182 122.182 116.830 5.352 RESID 91 (I): C 175.783 175.783 175.852 -0.069 RESID 91 (I): CA 59.715 59.715 60.028 -0.313 RESID 91 (I): CB 37.690 37.690 38.921 -1.231 RESID 91 (I): H 8.241 8.241 7.957 0.284 RESID 92 (A): N 130.752 130.752 129.669 1.083 RESID 92 (A): C 175.049 175.049 177.116 -2.067 RESID 92 (A): CA 50.053 50.053 50.903 -0.850 RESID 92 (A): CB 17.025 17.025 18.295 -1.270 RESID 92 (A): H 8.263 8.263 8.863 -0.600 RESID 93 (P): C 178.175 178.175 177.237 0.938 RESID 93 (P): CA 63.531 63.531 64.591 -1.060 RESID 93 (P): CB 30.598 30.598 31.828 -1.230 RESID 94 (G): N 112.274 112.274 103.931 8.343 RESID 94 (G): C 174.269 174.269 173.945 0.324 RESID 94 (G): CA 44.950 44.950 45.047 -0.097 RESID 94 (G): H 8.613 8.613 8.476 0.137 RESID 95 (Q): N 120.049 120.049 119.394 0.655 RESID 95 (Q): C 175.195 175.195 174.920 0.275 RESID 95 (Q): CA 54.181 54.181 54.815 -0.634 RESID 95 (Q): CB 28.964 28.964 31.821 -2.857 RESID 95 (Q): H 7.788 7.788 7.894 -0.106 RESID 96 (M): N 121.542 121.542 120.924 0.618 RESID 96 (M): C 176.075 176.075 175.330 0.745 RESID 96 (M): CA 54.302 54.302 54.746 -0.444 RESID 96 (M): CB 33.487 33.487 34.931 -1.444 RESID 96 (M): H 8.414 8.414 8.482 -0.068 RESID 97 (R): N 123.895 123.895 126.250 -2.355 RESID 97 (R): C 174.886 174.886 175.917 -1.031 RESID 97 (R): CA 54.851 54.851 56.324 -1.473 RESID 97 (R): CB 29.102 29.102 31.220 -2.118 RESID 97 (R): H 8.668 8.668 8.581 0.087 RESID 98 (E): N 123.454 123.454 124.894 -1.440 RESID 98 (E): C 174.698 174.698 175.256 -0.558 RESID 98 (E): CA 53.934 53.934 54.868 -0.934 RESID 98 (E): CB 28.870 28.870 29.777 -0.907 RESID 98 (E): H 8.640 8.640 8.742 -0.102 RESID 99 (P): C 177.310 177.310 176.485 0.825 RESID 99 (P): CA 62.255 62.255 62.065 0.190 RESID 100 (R): N 122.249 122.249 120.883 1.366 RESID 100 (R): C 178.541 178.541 178.536 0.005 RESID 100 (R): CA 52.791 52.791 54.619 -1.828 RESID 100 (R): CB 29.651 29.651 31.744 -2.093 RESID 100 (R): H 9.705 9.705 8.499 1.206 RESID 101 (G): N 117.171 117.171 108.848 8.323 RESID 101 (G): C 176.082 176.082 175.976 0.106 RESID 101 (G): CA 47.978 47.978 47.542 0.436 RESID 101 (G): H 11.576 11.576 9.241 2.335 RESID 102 (S): N 115.107 115.107 115.997 -0.890 RESID 102 (S): C 176.928 176.928 176.063 0.865 RESID 102 (S): CA 60.505 60.505 61.362 -0.857 RESID 102 (S): CB 61.273 61.273 62.419 -1.145 RESID 102 (S): H 9.200 9.200 8.471 0.729 RESID 103 (D): N 123.327 123.327 123.307 0.020 RESID 103 (D): C 179.792 179.792 178.000 1.792 RESID 103 (D): CA 56.436 56.436 57.086 -0.650 RESID 103 (D): CB 40.660 40.660 40.429 0.231 RESID 103 (D): H 7.313 7.313 7.406 -0.093 RESID 104 (I): N 126.089 126.089 119.002 7.087 RESID 104 (I): C 172.708 172.708 176.519 -3.811 RESID 104 (I): CA 65.268 65.268 63.998 1.270 RESID 104 (I): CB 35.733 35.733 37.428 -1.695 RESID 104 (I): H 7.376 7.376 7.440 -0.064 RESID 105 (A): N 112.574 112.574 118.147 -5.573 RESID 105 (A): C 177.245 177.245 177.395 -0.150 RESID 105 (A): CA 50.158 50.158 51.750 -1.592 RESID 105 (A): CB 17.583 17.583 19.188 -1.605 RESID 105 (A): H 6.905 6.905 7.575 -0.670 RESID 106 (G): N 102.545 102.545 106.346 -3.801 RESID 106 (G): C 173.806 173.806 175.428 -1.622 RESID 106 (G): CA 44.935 44.935 46.135 -1.200 RESID 106 (G): H 6.901 6.901 7.426 -0.525 RESID 107 (T): N 113.545 113.545 115.690 -2.145 RESID 107 (T): C 176.994 176.994 175.579 1.415 RESID 107 (T): CA 63.491 63.491 65.131 -1.640 RESID 107 (T): CB 68.163 68.163 68.854 -0.691 RESID 107 (T): H 8.167 8.167 7.880 0.287 RESID 108 (T): N 106.587 106.587 114.588 -8.001 RESID 108 (T): C 173.286 173.286 173.466 -0.180 RESID 108 (T): CA 60.644 60.644 61.828 -1.185 RESID 108 (T): CB 68.841 68.841 69.586 -0.745 RESID 108 (T): H 7.078 7.078 7.629 -0.551 RESID 109 (S): N 112.545 112.545 116.925 -4.380 RESID 109 (S): C 174.072 174.072 173.229 0.843 RESID 109 (S): CA 53.759 53.759 57.038 -3.279 RESID 109 (S): CB 65.925 65.925 64.908 1.017 RESID 109 (S): H 7.063 7.063 7.925 -0.862 RESID 110 (T): N 113.000 113.000 114.125 -1.125 RESID 110 (T): C 175.876 175.876 175.634 0.242 RESID 110 (T): CA 59.109 59.109 60.565 -1.456 RESID 110 (T): CB 70.769 70.769 69.982 0.787 RESID 110 (T): H 8.787 8.787 8.163 0.624 RESID 111 (L): N 122.955 122.955 123.392 -0.437 RESID 111 (L): C 178.190 178.190 178.382 -0.192 RESID 111 (L): CA 57.509 57.509 58.730 -1.222 RESID 111 (L): CB 39.984 39.984 41.354 -1.370 RESID 111 (L): H 8.744 8.744 8.468 0.276 RESID 112 (Q): N 116.038 116.038 118.684 -2.646 RESID 112 (Q): C 179.694 179.694 178.032 1.662 RESID 112 (Q): CA 59.104 59.104 59.110 -0.006 RESID 112 (Q): CB 26.831 26.831 27.846 -1.015 RESID 112 (Q): H 8.087 8.087 8.739 -0.652 RESID 113 (E): N 121.141 121.141 119.532 1.609 RESID 113 (E): C 177.739 177.739 178.938 -1.199 RESID 113 (E): CA 58.363 58.363 59.024 -0.661 RESID 113 (E): CB 28.268 28.268 29.082 -0.814 RESID 113 (E): H 7.597 7.597 7.603 -0.006 RESID 114 (Q): N 118.191 118.191 119.350 -1.159 RESID 114 (Q): C 178.242 178.242 178.676 -0.434 RESID 114 (Q): CA 59.584 59.584 59.412 0.172 RESID 114 (Q): CB 26.944 26.944 29.002 -2.058 RESID 114 (Q): H 7.939 7.939 8.096 -0.157 RESID 115 (I): N 118.450 118.450 120.048 -1.598 RESID 115 (I): C 179.560 179.560 178.158 1.402 RESID 115 (I): CA 65.128 65.128 65.006 0.122 RESID 115 (I): CB 37.374 37.374 37.754 -0.380 RESID 115 (I): H 8.568 8.568 8.667 -0.099 RESID 116 (G): N 111.333 111.333 108.328 3.005 RESID 116 (G): C 176.068 176.068 175.703 0.365 RESID 116 (G): CA 46.753 46.753 47.154 -0.401 RESID 116 (G): H 8.096 8.096 8.298 -0.202 RESID 117 (W): N 121.898 121.898 122.654 -0.756 RESID 117 (W): C 178.922 178.922 178.973 -0.051 RESID 117 (W): CA 61.621 61.621 59.321 2.300 RESID 117 (W): CB 26.857 26.857 29.160 -2.303 RESID 117 (W): H 8.209 8.209 7.892 0.317 RESID 118 (M): N 116.542 116.542 117.562 -1.020 RESID 118 (M): C 177.388 177.388 177.197 0.191 RESID 118 (M): CA 59.236 59.236 58.792 0.444 RESID 118 (M): CB 33.926 33.926 33.094 0.832 RESID 118 (M): H 8.444 8.444 8.273 0.171 RESID 119 (T): N 105.059 105.059 107.988 -2.929 RESID 119 (T): C 173.698 173.698 175.143 -1.445 RESID 119 (T): CA 60.733 60.733 61.583 -0.850 RESID 119 (T): CB 69.513 69.513 69.393 0.120 RESID 119 (T): H 7.846 7.846 7.848 -0.002 RESID 120 (H): N 123.771 123.771 123.151 0.620 RESID 120 (H): CA 56.833 56.833 57.239 -0.406 RESID 120 (H): CB 28.064 28.064 30.784 -2.720 RESID 120 (H): H 7.164 7.164 7.782 -0.618 RESID 121 (N): N 119.903 119.903 118.892 1.011 RESID 121 (N): C 172.676 172.676 173.900 -1.224 RESID 121 (N): CA 48.856 48.856 50.729 -1.873 RESID 121 (N): CB 39.097 39.097 38.253 0.844 RESID 121 (N): H 7.343 7.343 8.405 -1.062 RESID 123 (P): C 177.534 177.534 176.286 1.248 RESID 123 (P): CA 63.741 63.741 62.810 0.931 RESID 123 (P): CB 31.775 31.775 32.177 -0.402 RESID 124 (I): N 122.849 122.849 122.112 0.737 RESID 124 (I): C 176.283 176.283 174.761 1.522 RESID 124 (I): CA 58.730 58.730 57.229 1.501 RESID 124 (I): CB 37.233 37.233 38.050 -0.816 RESID 124 (I): H 8.169 8.169 8.599 -0.430 RESID 125 (P): C 176.868 176.868 177.066 -0.198 RESID 125 (P): CA 62.385 62.385 62.002 0.383 RESID 125 (P): CB 27.782 27.782 29.835 -2.054 RESID 126 (V): N 116.294 116.294 119.009 -2.715 RESID 126 (V): C 176.590 176.590 177.222 -0.632 RESID 126 (V): CA 65.363 65.363 65.592 -0.229 RESID 126 (V): CB 29.835 29.835 30.672 -0.837 RESID 126 (V): H 8.970 8.970 8.033 0.937 RESID 127 (G): N 106.447 106.447 108.254 -1.807 RESID 127 (G): C 174.703 174.703 175.617 -0.914 RESID 127 (G): CA 46.749 46.749 47.239 -0.490 RESID 127 (G): H 7.652 7.652 8.350 -0.698 RESID 128 (E): N 121.623 121.623 122.047 -0.424 RESID 128 (E): C 179.564 179.564 178.776 0.788 RESID 128 (E): CA 57.803 57.803 58.958 -1.155 RESID 128 (E): CB 28.431 28.431 29.474 -1.043 RESID 128 (E): H 7.487 7.487 7.565 -0.078 RESID 129 (I): N 121.512 121.512 120.071 1.441 RESID 129 (I): C 176.160 176.160 177.317 -1.157 RESID 129 (I): CA 64.812 64.812 64.957 -0.145 RESID 129 (I): CB 37.048 37.048 37.567 -0.519 RESID 129 (I): H 7.989 7.989 7.933 0.056 RESID 130 (Y): N 117.173 117.173 119.456 -2.283 RESID 130 (Y): C 178.253 178.253 177.082 1.171 RESID 130 (Y): CA 55.781 55.781 59.826 -4.045 RESID 130 (Y): CB 35.821 35.821 37.794 -1.973 RESID 130 (Y): H 7.165 7.165 7.634 -0.469 RESID 131 (K): N 116.783 116.783 119.315 -2.532 RESID 131 (K): C 177.704 177.704 178.889 -1.185 RESID 131 (K): CA 59.987 59.987 59.768 0.219 RESID 131 (K): CB 31.065 31.065 32.138 -1.073 RESID 131 (K): H 7.893 7.893 7.797 0.096 RESID 132 (R): N 118.109 118.109 118.806 -0.697 RESID 132 (R): C 179.163 179.163 178.978 0.185 RESID 132 (R): CA 59.443 59.443 59.348 0.095 RESID 132 (R): CB 28.311 28.311 29.660 -1.349 RESID 132 (R): H 7.444 7.444 7.832 -0.388 RESID 133 (W): N 122.208 122.208 119.569 2.639 RESID 133 (W): C 178.412 178.412 178.946 -0.534 RESID 133 (W): CA 57.982 57.982 58.972 -0.990 RESID 133 (W): CB 28.473 28.473 28.305 0.168 RESID 133 (W): H 7.848 7.848 7.592 0.256 RESID 134 (I): N 119.377 119.377 120.015 -0.638 RESID 134 (I): C 178.229 178.229 178.282 -0.053 RESID 134 (I): CA 64.967 64.967 65.799 -0.832 RESID 134 (I): CB 36.899 36.899 37.483 -0.584 RESID 134 (I): H 8.366 8.366 7.918 0.448 RESID 135 (I): N 121.583 121.583 120.056 1.527 RESID 135 (I): C 178.458 178.458 178.094 0.364 RESID 135 (I): CA 65.759 65.759 65.419 0.340 RESID 135 (I): CB 36.560 36.560 37.646 -1.086 RESID 135 (I): H 8.721 8.721 8.165 0.556 RESID 136 (L): N 122.910 122.910 120.928 1.982 RESID 136 (L): C 180.667 180.667 179.162 1.505 RESID 136 (L): CA 58.390 58.390 57.770 0.620 RESID 136 (L): CB 40.278 40.278 40.707 -0.429 RESID 136 (L): H 8.195 8.195 8.284 -0.089 RESID 137 (G): N 108.295 108.295 106.911 1.384 RESID 137 (G): C 175.559 175.559 176.366 -0.807 RESID 137 (G): CA 47.061 47.061 47.175 -0.114 RESID 137 (G): H 8.105 8.105 8.028 0.077 RESID 138 (L): N 123.082 123.082 122.335 0.747 RESID 138 (L): C 178.850 178.850 178.581 0.269 RESID 138 (L): CA 57.568 57.568 57.815 -0.247 RESID 138 (L): CB 40.986 40.986 41.496 -0.510 RESID 138 (L): H 9.333 9.333 8.270 1.063 RESID 139 (N): N 117.938 117.938 117.819 0.119 RESID 139 (N): C 177.742 177.742 177.606 0.136 RESID 139 (N): CA 56.583 56.583 56.821 -0.238 RESID 139 (N): CB 38.574 38.574 38.573 0.001 RESID 139 (N): H 8.607 8.607 8.384 0.223 RESID 140 (K): N 119.634 119.634 119.986 -0.352 RESID 140 (K): C 178.941 178.941 179.189 -0.248 RESID 140 (K): CA 59.532 59.532 59.364 0.168 RESID 140 (K): CB 31.590 31.590 32.428 -0.838 RESID 140 (K): H 7.489 7.489 7.583 -0.094 RESID 141 (I): N 120.495 120.495 120.205 0.290 RESID 141 (I): C 178.242 178.242 178.325 -0.083 RESID 141 (I): CA 64.715 64.715 65.189 -0.474 RESID 141 (I): CB 37.361 37.361 38.178 -0.817 RESID 141 (I): H 7.820 7.820 7.957 -0.137 RESID 142 (V): N 118.963 118.963 118.589 0.374 RESID 142 (V): C 178.837 178.837 177.015 1.822 RESID 142 (V): CA 65.102 65.102 65.394 -0.292 RESID 142 (V): CB 30.802 30.802 31.421 -0.619 RESID 142 (V): H 8.420 8.420 8.171 0.249 RESID 143 (R): N 118.110 118.110 118.244 -0.134 RESID 143 (R): C 177.905 177.905 178.654 -0.749 RESID 143 (R): CA 58.020 58.020 58.570 -0.550 RESID 143 (R): CB 29.103 29.103 30.369 -1.266 RESID 143 (R): H 7.513 7.513 7.804 -0.291 RESID 144 (M): N 118.063 118.063 116.025 2.038 RESID 144 (M): CA 57.002 57.002 56.936 0.066 RESID 144 (M): CB 31.937 31.937 33.138 -1.201 RESID 144 (M): H 7.708 7.708 7.656 0.052 RESID 150 (I): C 175.950 175.950 177.636 -1.686 RESID 150 (I): CA 54.937 54.937 64.808 -9.871 RESID 151 (L): N 121.739 121.739 118.803 2.936 RESID 151 (L): C 179.081 179.081 177.455 1.626 RESID 151 (L): CA 57.887 57.887 57.549 0.338 RESID 151 (L): CB 40.276 40.276 41.998 -1.722 RESID 151 (L): H 8.088 8.088 8.068 0.020 RESID 152 (D): N 116.919 116.919 116.520 0.399 RESID 152 (D): CA 54.733 54.733 53.422 1.311 RESID 152 (D): CB 37.577 37.577 41.812 -4.235 RESID 152 (D): H 8.280 8.280 8.391 -0.111 RESID 154 (R): C 175.767 175.767 175.295 0.472 RESID 154 (R): CA 53.765 53.765 53.640 0.125 RESID 154 (R): CB 31.828 31.828 33.346 -1.518 RESID 155 (Q): N 127.597 127.597 125.844 1.753 RESID 155 (Q): C 177.138 177.138 175.037 2.101 RESID 155 (Q): CA 55.402 55.402 55.874 -0.472 RESID 155 (Q): CB 26.369 26.369 29.386 -3.017 RESID 155 (Q): H 7.702 7.702 7.745 -0.043 RESID 156 (G): N 116.971 116.971 112.637 4.334 RESID 156 (G): C 173.487 173.487 175.041 -1.554 RESID 156 (G): CA 44.620 44.620 43.030 1.590 RESID 156 (G): H 9.766 9.766 8.483 1.283 RESID 157 (P): C 177.024 177.024 177.190 -0.166 RESID 157 (P): CA 65.236 65.236 64.673 0.563 RESID 158 (K): N 115.398 115.398 115.442 -0.044 RESID 158 (K): C 175.647 175.647 175.723 -0.076 RESID 158 (K): CA 53.552 53.552 55.067 -1.515 RESID 158 (K): CB 31.288 31.288 32.790 -1.502 RESID 158 (K): H 8.449 8.449 7.952 0.497 RESID 159 (E): N 126.015 126.015 122.067 3.948 RESID 159 (E): C 174.613 174.613 174.888 -0.275 RESID 159 (E): CA 53.094 53.094 53.526 -0.432 RESID 159 (E): CB 30.960 30.960 30.205 0.755 RESID 159 (E): H 6.965 6.965 7.567 -0.602 RESID 160 (P): C 177.549 177.549 177.073 0.476 RESID 160 (P): CA 62.981 62.981 63.156 -0.175 RESID 160 (P): CB 31.569 31.569 32.129 -0.560 RESID 161 (F): N 128.330 128.330 124.953 3.377 RESID 161 (F): C 176.802 176.802 176.902 -0.100 RESID 161 (F): CA 62.509 62.509 62.349 0.160 RESID 161 (F): CB 38.425 38.425 39.751 -1.326 RESID 161 (F): H 9.365 9.365 9.157 0.208 RESID 162 (R): N 115.935 115.935 117.400 -1.465 RESID 162 (R): C 177.306 177.306 177.142 0.164 RESID 162 (R): CA 59.309 59.309 59.118 0.191 RESID 162 (R): CB 28.973 28.973 28.985 -0.012 RESID 162 (R): H 8.955 8.955 8.482 0.473 RESID 163 (D): N 119.341 119.341 120.842 -1.501 RESID 163 (D): C 178.200 178.200 178.051 0.149 RESID 163 (D): CA 56.673 56.673 56.896 -0.223 RESID 163 (D): CB 39.404 39.404 40.631 -1.227 RESID 163 (D): H 6.915 6.915 7.758 -0.843 RESID 164 (Y): N 124.517 124.517 122.115 2.402 RESID 164 (Y): C 176.010 176.010 176.896 -0.886 RESID 164 (Y): CA 59.022 59.022 61.328 -2.306 RESID 164 (Y): CB 37.334 37.334 38.077 -0.743 RESID 164 (Y): H 7.449 7.449 7.604 -0.155 RESID 165 (V): N 120.308 120.308 118.947 1.361 RESID 165 (V): C 177.809 177.809 177.869 -0.060 RESID 165 (V): CA 66.119 66.119 66.828 -0.709 RESID 165 (V): CB 30.516 30.516 31.056 -0.540 RESID 165 (V): H 8.233 8.233 8.007 0.226 RESID 166 (D): N 118.556 118.556 119.594 -1.038 RESID 166 (D): C 178.967 178.967 179.009 -0.042 RESID 166 (D): CA 57.397 57.397 57.478 -0.081 RESID 166 (D): CB 40.402 40.402 40.124 0.278 RESID 166 (D): H 7.477 7.477 7.799 -0.322 RESID 167 (R): N 119.305 119.305 119.664 -0.359 RESID 167 (R): C 179.130 179.130 178.664 0.466 RESID 167 (R): CA 59.632 59.632 59.571 0.062 RESID 167 (R): CB 29.301 29.301 30.258 -0.957 RESID 167 (R): H 7.763 7.763 7.944 -0.181 RESID 168 (F): N 124.615 124.615 121.396 3.219 RESID 168 (F): CA 61.879 61.879 61.767 0.112 RESID 168 (F): H 8.964 8.964 8.549 0.415 RESID 193 (N): C 175.073 175.073 173.962 1.111 RESID 193 (N): CA 52.412 52.412 53.497 -1.085 RESID 193 (N): CB 37.527 37.527 40.317 -2.790 RESID 194 (A): N 124.930 124.930 122.490 2.440 RESID 194 (A): C 175.707 175.707 176.194 -0.487 RESID 194 (A): CA 51.299 51.299 51.956 -0.657 RESID 194 (A): CB 17.885 17.885 19.645 -1.760 RESID 194 (A): H 7.170 7.170 7.462 -0.292 RESID 195 (N): N 119.594 119.594 117.821 1.773 RESID 195 (N): C 172.979 172.979 175.323 -2.344 RESID 195 (N): CA 50.967 50.967 51.769 -0.802 RESID 195 (N): CB 34.808 34.808 37.271 -2.463 RESID 195 (N): H 8.983 8.983 8.230 0.753 RESID 196 (P): C 178.957 178.957 178.119 0.838 RESID 196 (P): CA 66.313 66.313 66.254 0.059 RESID 196 (P): CB 31.188 31.188 31.769 -0.581 RESID 197 (D): N 115.874 115.874 117.290 -1.416 RESID 197 (D): C 179.114 179.114 178.537 0.577 RESID 197 (D): CA 56.882 56.882 56.591 0.291 RESID 197 (D): CB 40.320 40.320 40.370 -0.050 RESID 197 (D): H 7.625 7.625 8.619 -0.994 RESID 198 (C): N 116.924 116.924 119.815 -2.891 RESID 198 (C): C 176.465 176.465 176.111 0.354 RESID 198 (C): CA 63.169 63.169 61.560 1.609 RESID 198 (C): CB 27.167 27.167 28.130 -0.963 RESID 198 (C): H 8.464 8.464 9.189 -0.725 RESID 199 (K): N 122.133 122.133 121.300 0.833 RESID 199 (K): C 178.115 178.115 178.336 -0.221 RESID 199 (K): CA 60.964 60.964 60.170 0.794 RESID 199 (K): CB 31.361 31.361 32.306 -0.945 RESID 199 (K): H 9.412 9.412 8.507 0.905 RESID 200 (T): N 113.262 113.262 115.225 -1.963 RESID 200 (T): C 176.415 176.415 176.376 0.039 RESID 200 (T): CA 66.219 66.219 66.088 0.131 RESID 200 (T): CB 68.297 68.297 68.730 -0.433 RESID 200 (T): H 7.494 7.494 7.540 -0.046 RESID 201 (I): N 122.732 122.732 120.792 1.940 RESID 201 (I): C 178.415 178.415 177.890 0.525 RESID 201 (I): CA 63.967 63.967 64.206 -0.239 RESID 201 (I): CB 37.242 37.242 37.788 -0.546 RESID 201 (I): H 6.728 6.728 7.121 -0.393 RESID 202 (L): N 119.251 119.251 120.403 -1.152 RESID 202 (L): C 180.658 180.658 178.951 1.707 RESID 202 (L): CA 57.064 57.064 57.701 -0.637 RESID 202 (L): CB 40.987 40.987 41.424 -0.437 RESID 202 (L): H 8.385 8.385 8.468 -0.083 RESID 203 (K): N 119.240 119.240 118.518 0.722 RESID 203 (K): C 178.347 178.347 177.098 1.249 RESID 203 (K): CA 58.297 58.297 57.931 0.366 RESID 203 (K): CB 30.704 30.704 32.550 -1.846 RESID 203 (K): H 8.395 8.395 8.457 -0.062 RESID 204 (A): N 120.584 120.584 121.056 -0.472 RESID 204 (A): C 178.811 178.811 177.592 1.219 RESID 204 (A): CA 52.939 52.939 51.771 1.168 RESID 204 (A): CB 17.462 17.462 19.316 -1.854 RESID 204 (A): H 7.115 7.115 7.418 -0.303 RESID 205 (L): N 118.684 118.684 120.179 -1.495 RESID 205 (L): C 178.468 178.468 177.801 0.667 RESID 205 (L): CA 55.890 55.890 54.032 1.859 RESID 205 (L): CB 41.404 41.404 42.827 -1.423 RESID 205 (L): H 7.352 7.352 7.182 0.170 RESID 206 (G): N 104.984 104.984 107.451 -2.467 RESID 206 (G): C 171.732 171.732 175.026 -3.294 RESID 206 (G): CA 43.912 43.912 44.120 -0.208 RESID 206 (G): H 7.381 7.381 8.425 -1.044 RESID 207 (P): C 178.227 178.227 177.610 0.617 RESID 207 (P): CA 63.017 63.017 63.930 -0.913 RESID 207 (P): CB 30.945 30.945 32.104 -1.159 RESID 208 (G): N 110.320 110.320 107.005 3.315 RESID 208 (G): C 174.622 174.622 173.583 1.039 RESID 208 (G): CA 44.911 44.911 44.453 0.458 RESID 208 (G): H 8.686 8.686 8.290 0.396 RESID 209 (A): N 123.707 123.707 126.385 -2.678 RESID 209 (A): C 177.737 177.737 177.686 0.051 RESID 209 (A): CA 52.003 52.003 52.373 -0.370 RESID 209 (A): CB 18.744 18.744 19.363 -0.620 RESID 209 (A): H 7.150 7.150 7.802 -0.652 RESID 210 (T): N 113.619 113.619 115.453 -1.834 RESID 210 (T): C 175.876 175.876 176.340 -0.464 RESID 210 (T): CA 60.024 60.024 61.023 -0.999 RESID 210 (T): CB 70.901 70.901 70.840 0.061 RESID 210 (T): H 8.527 8.527 8.155 0.372 RESID 211 (L): N 122.955 122.955 121.940 1.015 RESID 211 (L): C 179.156 179.156 178.815 0.341 RESID 211 (L): CA 57.708 57.708 58.108 -0.400 RESID 211 (L): CB 40.105 40.105 41.254 -1.149 RESID 211 (L): H 8.744 8.744 8.490 0.254 RESID 212 (E): N 117.895 117.895 120.110 -2.215 RESID 212 (E): C 179.562 179.562 178.702 0.860 RESID 212 (E): CA 59.890 59.890 59.778 0.112 RESID 212 (E): CB 28.175 28.175 29.147 -0.972 RESID 212 (E): H 8.475 8.475 8.702 -0.227 RESID 213 (E): N 120.952 120.952 120.000 0.952 RESID 213 (E): C 180.145 180.145 178.839 1.306 RESID 213 (E): CA 58.972 58.972 59.267 -0.295 RESID 213 (E): CB 28.702 28.702 29.500 -0.798 RESID 213 (E): H 7.697 7.697 7.550 0.147 RESID 214 (M): N 120.336 120.336 118.994 1.342 RESID 214 (M): C 177.479 177.479 178.469 -0.990 RESID 214 (M): CA 59.799 59.799 59.666 0.133 RESID 214 (M): CB 32.189 32.189 32.628 -0.439 RESID 214 (M): H 8.425 8.425 8.408 0.017 RESID 215 (M): N 117.288 117.288 119.588 -2.300 RESID 215 (M): C 179.727 179.727 178.210 1.517 RESID 215 (M): CA 58.940 58.940 58.328 0.612 RESID 215 (M): CB 31.779 31.779 32.058 -0.279 RESID 215 (M): H 8.724 8.724 8.383 0.341 RESID 216 (T): N 117.071 117.071 115.027 2.044 RESID 216 (T): C 176.723 176.723 176.921 -0.198 RESID 216 (T): CA 66.075 66.075 66.268 -0.193 RESID 216 (T): CB 68.086 68.086 68.746 -0.660 RESID 216 (T): H 8.249 8.249 7.976 0.273 RESID 217 (A): N 123.326 123.326 124.496 -1.170 RESID 217 (A): C 179.598 179.598 178.429 1.169 RESID 217 (A): CA 54.428 54.428 54.355 0.073 RESID 217 (A): CB 18.026 18.026 18.555 -0.529 RESID 217 (A): H 7.888 7.888 8.063 -0.175 RESID 218 (C): N 111.345 111.345 115.920 -4.575 RESID 218 (C): C 175.569 175.569 173.851 1.718 RESID 218 (C): CA 59.945 59.945 58.228 1.717 RESID 218 (C): CB 27.627 27.627 28.404 -0.777 RESID 218 (C): H 7.323 7.323 7.666 -0.343 RESID 219 (Q): N 122.489 122.489 121.304 1.185 RESID 219 (Q): C 176.515 176.515 176.443 0.072 RESID 219 (Q): CA 57.867 57.867 56.742 1.125 RESID 219 (Q): CB 27.685 27.685 27.999 -0.314 RESID 219 (Q): H 7.449 7.449 7.377 0.072 RESID 220 (G): N 109.961 109.961 112.475 -2.514 RESID 220 (G): C 174.537 174.537 174.023 0.514 RESID 220 (G): CA 44.908 44.908 45.282 -0.374 RESID 220 (G): H 8.537 8.537 8.597 -0.060 N HA C CA CB H RESID 3 (V): -0.679 ----- -0.369 -1.373 -2.022 -0.101 RESID 4 (Q): 0.373 ----- 0.753 0.093 -0.726 -0.192 RESID 5 (N): 1.757 ----- -0.054 -2.725 -0.893 -0.099 RESID 6 (L): -4.034 ----- 0.836 -0.352 -1.045 -0.518 RESID 7 (Q): -0.795 ----- 0.077 0.022 -0.890 -0.414 RESID 8 (G): 1.626 ----- 0.313 0.005 ----- 0.523 RESID 9 (Q): 0.694 ----- 0.106 -1.398 -0.759 -0.119 RESID 10 (M): -3.295 ----- -0.001 -1.590 -1.416 -0.132 RESID 11 (V): -1.140 ----- 0.493 0.702 -2.024 0.277 RESID 12 (H): -1.661 ----- ----- 0.394 1.051 -0.050 RESID 13 (Q): -0.663 ----- -0.658 -0.719 0.660 -0.055 RESID 14 (A): -0.466 ----- 0.248 -0.526 -1.600 -0.158 RESID 15 (I): -0.586 ----- -2.133 0.517 0.256 -0.302 RESID 16 (S): 0.228 ----- 0.105 -1.557 -0.603 -0.049 RESID 17 (P): ----- ----- 0.525 -0.399 -0.722 ----- RESID 18 (R): -0.761 ----- 0.730 -0.992 -0.935 -0.730 RESID 19 (T): 1.332 ----- -0.674 -0.633 -0.866 0.283 RESID 20 (L): -1.451 ----- 0.191 -0.531 -1.471 -0.529 RESID 21 (N): -1.354 ----- -0.118 -0.256 -0.491 0.172 RESID 22 (A): -0.942 ----- ----- -0.704 -0.731 -0.268 RESID 23 (W): ----- ----- -2.179 -1.896 ----- ----- RESID 24 (V): -1.157 ----- 0.832 0.335 -1.125 0.012 RESID 25 (K): -2.431 ----- 0.215 0.055 -0.969 0.127 RESID 26 (V): ----- ----- -0.478 -1.247 ----- ----- RESID 27 (V): 1.352 ----- 1.239 -0.932 ----- -0.091 RESID 28 (E): 1.061 ----- -0.788 -0.587 -0.588 0.601 RESID 29 (E): -1.395 ----- -0.172 0.304 -0.316 -0.055 RESID 30 (K): -3.633 ----- 0.818 1.039 1.119 0.078 RESID 31 (A): 0.241 ----- -2.633 -1.828 -2.022 0.479 RESID 32 (F): -3.260 ----- 0.120 1.764 -1.426 -0.970 RESID 33 (S): -3.255 ----- -1.294 0.850 -1.296 -0.423 RESID 34 (P): ----- ----- 0.595 0.579 -0.815 ----- RESID 35 (E): -1.522 ----- -1.326 -0.284 0.073 0.687 RESID 36 (V): -2.667 ----- -0.908 -1.434 -0.865 0.238 RESID 37 (I): -0.858 ----- 0.410 0.190 -1.466 -0.076 RESID 38 (P): ----- ----- 1.295 -1.068 -1.730 ----- RESID 39 (M): -0.562 ----- -1.200 0.195 -0.657 -0.553 RESID 40 (F): -0.217 ----- 1.133 -0.045 -1.191 -0.269 RESID 41 (S): -0.107 ----- -0.527 0.554 ----- 0.249 RESID 42 (A): -1.462 ----- 0.020 -0.486 -1.254 0.194 RESID 43 (L): ----- ----- -1.556 -1.161 ----- ----- RESID 44 (S): -2.605 ----- 1.415 -0.219 0.512 -0.425 RESID 45 (E): 2.983 ----- 0.431 0.130 -1.332 -0.148 RESID 46 (G): 3.705 ----- 0.596 0.185 ----- 0.666 RESID 47 (A): -4.516 ----- 1.248 0.647 -0.153 -0.062 RESID 48 (T): -6.563 ----- -0.122 -0.717 0.417 0.670 RESID 49 (P): ----- ----- -1.562 0.431 -1.952 ----- RESID 50 (Q): -0.832 ----- 1.027 0.725 0.098 -0.127 RESID 51 (D): 0.221 ----- -0.855 -0.126 0.122 0.201 RESID 52 (L): 1.326 ----- 0.171 -0.497 -2.437 -0.322 RESID 53 (N): 0.843 ----- 0.666 0.180 -0.625 0.143 RESID 54 (T): 1.799 ----- 0.302 -0.067 -1.029 0.367 RESID 55 (M): 0.840 ----- 0.834 2.901 0.652 -0.103 RESID 56 (L): 0.748 ----- -0.629 -0.033 -1.084 0.475 RESID 57 (N): -1.774 ----- -1.024 -1.658 -1.014 -0.230 RESID 58 (T): -4.136 ----- -0.577 -1.792 -0.363 -0.299 RESID 59 (V): 3.963 ----- -0.143 2.809 -0.262 -0.252 RESID 60 (G): 2.186 ----- -0.754 -2.277 ----- 0.727 RESID 61 (G): 1.067 ----- -1.385 -0.954 ----- -0.047 RESID 62 (H): -2.828 ----- ----- -0.356 0.539 0.638 RESID 63 (Q): -4.159 ----- 1.077 0.419 -1.368 0.369 RESID 64 (A): 0.022 ----- 1.703 -0.049 -1.230 0.160 RESID 65 (A): 1.351 ----- 0.186 -0.437 -0.946 0.035 RESID 66 (M): -3.183 ----- 1.309 -1.975 -2.261 -0.165 RESID 67 (Q): 1.274 ----- 0.031 -0.707 -1.724 -0.004 RESID 68 (M): 0.970 ----- 0.709 -0.968 -1.041 -0.164 RESID 69 (L): 3.379 ----- -0.344 0.531 -0.540 -0.113 RESID 70 (K): -0.871 ----- 0.172 -0.994 -1.537 -0.089 RESID 71 (E): 1.016 ----- -0.093 -0.223 -1.178 0.205 RESID 72 (T): 1.271 ----- -0.421 -0.250 -0.471 0.093 RESID 73 (I): 0.375 ----- -0.698 -0.156 -0.778 -0.415 RESID 74 (N): -1.700 ----- 1.449 -1.227 -1.132 -0.477 RESID 75 (E): 1.025 ----- 0.730 -0.125 -0.971 0.017 RESID 76 (E): 1.996 ----- 0.911 -0.711 -2.254 -0.047 RESID 77 (A): 3.029 ----- -0.688 -0.451 -1.334 0.322 RESID 78 (A): -0.889 ----- 1.667 -0.708 -1.463 -0.271 RESID 79 (E): 1.568 ----- 0.346 -0.369 -1.290 0.037 RESID 80 (W): 0.118 ----- 1.471 0.781 -0.761 -0.204 RESID 81 (D): 1.000 ----- 0.340 -0.035 -1.868 -0.008 RESID 82 (R): 2.214 ----- -0.048 0.621 -0.393 0.367 RESID 83 (L): 1.820 ----- -0.310 -1.451 -0.732 -0.204 RESID 84 (H): 1.804 ----- ----- -0.396 -2.179 -0.243 RESID 85 (P): ----- ----- 0.715 0.331 -1.420 ----- RESID 86 (V): -0.614 ----- 1.480 -1.185 -0.379 -0.159 RESID 87 (H): -1.140 ----- ----- -0.084 -1.667 0.191 RESID 88 (A): 0.117 ----- -0.200 -0.836 -0.785 -0.174 RESID 89 (G): 0.436 ----- -1.658 -0.211 ----- -0.256 RESID 90 (P): ----- ----- 0.725 -0.429 -1.362 ----- RESID 91 (I): 5.352 ----- -0.069 -0.313 -1.231 0.284 RESID 92 (A): 1.083 ----- -2.067 -0.850 -1.270 -0.600 RESID 93 (P): ----- ----- 0.938 -1.060 -1.230 ----- RESID 94 (G): 8.343 ----- 0.324 -0.097 ----- 0.137 RESID 95 (Q): 0.655 ----- 0.275 -0.634 -2.857 -0.106 RESID 96 (M): 0.618 ----- 0.745 -0.444 -1.444 -0.068 RESID 97 (R): -2.355 ----- -1.031 -1.473 -2.118 0.087 RESID 98 (E): -1.440 ----- -0.558 -0.934 -0.907 -0.102 RESID 99 (P): ----- ----- 0.825 0.190 ----- ----- RESID 100 (R): 1.366 ----- 0.005 -1.828 -2.093 1.206 RESID 101 (G): 8.323 ----- 0.106 0.436 ----- 2.335 RESID 102 (S): -0.890 ----- 0.865 -0.857 -1.145 0.729 RESID 103 (D): 0.020 ----- 1.792 -0.650 0.231 -0.093 RESID 104 (I): 7.087 ----- -3.811 1.270 -1.695 -0.064 RESID 105 (A): -5.573 ----- -0.150 -1.592 -1.605 -0.670 RESID 106 (G): -3.801 ----- -1.622 -1.200 ----- -0.525 RESID 107 (T): -2.145 ----- 1.415 -1.640 -0.691 0.287 RESID 108 (T): -8.001 ----- -0.180 -1.185 -0.745 -0.551 RESID 109 (S): -4.380 ----- 0.843 -3.279 1.017 -0.862 RESID 110 (T): -1.125 ----- 0.242 -1.456 0.787 0.624 RESID 111 (L): -0.437 ----- -0.192 -1.222 -1.370 0.276 RESID 112 (Q): -2.646 ----- 1.662 -0.006 -1.015 -0.652 RESID 113 (E): 1.609 ----- -1.199 -0.661 -0.814 -0.006 RESID 114 (Q): -1.159 ----- -0.434 0.172 -2.058 -0.157 RESID 115 (I): -1.598 ----- 1.402 0.122 -0.380 -0.099 RESID 116 (G): 3.005 ----- 0.365 -0.401 ----- -0.202 RESID 117 (W): -0.756 ----- -0.051 2.300 -2.303 0.317 RESID 118 (M): -1.020 ----- 0.191 0.444 0.832 0.171 RESID 119 (T): -2.929 ----- -1.445 -0.850 0.120 -0.002 RESID 120 (H): 0.620 ----- ----- -0.406 -2.720 -0.618 RESID 121 (N): 1.011 ----- -1.224 -1.873 0.844 -1.062 RESID 123 (P): ----- ----- 1.248 0.931 -0.402 ----- RESID 124 (I): 0.737 ----- 1.522 1.501 -0.816 -0.430 RESID 125 (P): ----- ----- -0.198 0.383 -2.054 ----- RESID 126 (V): -2.715 ----- -0.632 -0.229 -0.837 0.937 RESID 127 (G): -1.807 ----- -0.914 -0.490 ----- -0.698 RESID 128 (E): -0.424 ----- 0.788 -1.155 -1.043 -0.078 RESID 129 (I): 1.441 ----- -1.157 -0.145 -0.519 0.056 RESID 130 (Y): -2.283 ----- 1.171 -4.045 -1.973 -0.469 RESID 131 (K): -2.532 ----- -1.185 0.219 -1.073 0.096 RESID 132 (R): -0.697 ----- 0.185 0.095 -1.349 -0.388 RESID 133 (W): 2.639 ----- -0.534 -0.990 0.168 0.256 RESID 134 (I): -0.638 ----- -0.053 -0.832 -0.584 0.448 RESID 135 (I): 1.527 ----- 0.364 0.340 -1.086 0.556 RESID 136 (L): 1.982 ----- 1.505 0.620 -0.429 -0.089 RESID 137 (G): 1.384 ----- -0.807 -0.114 ----- 0.077 RESID 138 (L): 0.747 ----- 0.269 -0.247 -0.510 1.063 RESID 139 (N): 0.119 ----- 0.136 -0.238 0.001 0.223 RESID 140 (K): -0.352 ----- -0.248 0.168 -0.838 -0.094 RESID 141 (I): 0.290 ----- -0.083 -0.474 -0.817 -0.137 RESID 142 (V): 0.374 ----- 1.822 -0.292 -0.619 0.249 RESID 143 (R): -0.134 ----- -0.749 -0.550 -1.266 -0.291 RESID 144 (M): 2.038 ----- ----- 0.066 -1.201 0.052 RESID 150 (I): ----- ----- -1.686 -9.871 ----- ----- RESID 151 (L): 2.936 ----- 1.626 0.338 -1.722 0.020 RESID 152 (D): 0.399 ----- ----- 1.311 -4.235 -0.111 RESID 154 (R): ----- ----- 0.472 0.125 -1.518 ----- RESID 155 (Q): 1.753 ----- 2.101 -0.472 -3.017 -0.043 RESID 156 (G): 4.334 ----- -1.554 1.590 ----- 1.283 RESID 157 (P): ----- ----- -0.166 0.563 ----- ----- RESID 158 (K): -0.044 ----- -0.076 -1.515 -1.502 0.497 RESID 159 (E): 3.948 ----- -0.275 -0.432 0.755 -0.602 RESID 160 (P): ----- ----- 0.476 -0.175 -0.560 ----- RESID 161 (F): 3.377 ----- -0.100 0.160 -1.326 0.208 RESID 162 (R): -1.465 ----- 0.164 0.191 -0.012 0.473 RESID 163 (D): -1.501 ----- 0.149 -0.223 -1.227 -0.843 RESID 164 (Y): 2.402 ----- -0.886 -2.306 -0.743 -0.155 RESID 165 (V): 1.361 ----- -0.060 -0.709 -0.540 0.226 RESID 166 (D): -1.038 ----- -0.042 -0.081 0.278 -0.322 RESID 167 (R): -0.359 ----- 0.466 0.062 -0.957 -0.181 RESID 168 (F): 3.219 ----- ----- 0.112 ----- 0.415 RESID 193 (N): ----- ----- 1.111 -1.085 -2.790 ----- RESID 194 (A): 2.440 ----- -0.487 -0.657 -1.760 -0.292 RESID 195 (N): 1.773 ----- -2.344 -0.802 -2.463 0.753 RESID 196 (P): ----- ----- 0.838 0.059 -0.581 ----- RESID 197 (D): -1.416 ----- 0.577 0.291 -0.050 -0.994 RESID 198 (C): -2.891 ----- 0.354 1.609 -0.963 -0.725 RESID 199 (K): 0.833 ----- -0.221 0.794 -0.945 0.905 RESID 200 (T): -1.963 ----- 0.039 0.131 -0.433 -0.046 RESID 201 (I): 1.940 ----- 0.525 -0.239 -0.546 -0.393 RESID 202 (L): -1.152 ----- 1.707 -0.637 -0.437 -0.083 RESID 203 (K): 0.722 ----- 1.249 0.366 -1.846 -0.062 RESID 204 (A): -0.472 ----- 1.219 1.168 -1.854 -0.303 RESID 205 (L): -1.495 ----- 0.667 1.859 -1.423 0.170 RESID 206 (G): -2.467 ----- -3.294 -0.208 ----- -1.044 RESID 207 (P): ----- ----- 0.617 -0.913 -1.159 ----- RESID 208 (G): 3.315 ----- 1.039 0.458 ----- 0.396 RESID 209 (A): -2.678 ----- 0.051 -0.370 -0.620 -0.652 RESID 210 (T): -1.834 ----- -0.464 -0.999 0.061 0.372 RESID 211 (L): 1.015 ----- 0.341 -0.400 -1.149 0.254 RESID 212 (E): -2.215 ----- 0.860 0.112 -0.972 -0.227 RESID 213 (E): 0.952 ----- 1.306 -0.295 -0.798 0.147 RESID 214 (M): 1.342 ----- -0.990 0.133 -0.439 0.017 RESID 215 (M): -2.300 ----- 1.517 0.612 -0.279 0.341 RESID 216 (T): 2.044 ----- -0.198 -0.193 -0.660 0.273 RESID 217 (A): -1.170 ----- 1.169 0.073 -0.529 -0.175 RESID 218 (C): -4.575 ----- 1.718 1.717 -0.777 -0.343 RESID 219 (Q): 1.185 ----- 0.072 1.125 -0.314 0.072 RESID 220 (G): -2.514 ----- 0.514 -0.374 ----- -0.060 DATA CS_STAT_INFO N RMS: 2.421 ppm Count: 168 Average Difference: 0.067 +/- 2.427 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.012 ppm Count: 179 Average Difference: -0.086 +/- 1.011 ppm DATA CS_STAT_INFO CA RMS: 1.237 ppm Count: 188 Average Difference: 0.325 +/- 1.196 ppm DATA CS_STAT_INFO CB RMS: 1.286 ppm Count: 164 Average Difference: 0.956 +/- 0.862 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 168 Average Difference: 0.002 +/- 0.457 ppm ############################################################################ For conformer 82: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 119.781 2.016 RESID 2 (I): C 175.076 175.076 175.791 -0.715 RESID 2 (I): CA 60.065 60.065 60.221 -0.156 RESID 2 (I): CB 36.922 36.922 40.819 -3.897 RESID 2 (I): H 8.833 8.833 8.116 0.717 RESID 3 (V): N 123.386 123.386 124.537 -1.151 RESID 3 (V): C 173.600 173.600 173.902 -0.302 RESID 3 (V): CA 58.889 58.889 59.990 -1.101 RESID 3 (V): CB 34.329 34.329 36.321 -1.992 RESID 3 (V): H 8.866 8.866 9.108 -0.242 RESID 4 (Q): N 122.509 122.509 121.293 1.216 RESID 4 (Q): C 176.878 176.878 175.541 1.337 RESID 4 (Q): CA 54.598 54.598 53.931 0.667 RESID 4 (Q): CB 29.830 29.830 29.354 0.476 RESID 4 (Q): H 8.295 8.295 8.449 -0.154 RESID 5 (N): N 124.919 124.919 121.013 3.906 RESID 5 (N): C 177.265 177.265 177.529 -0.264 RESID 5 (N): CA 50.735 50.735 52.915 -2.180 RESID 5 (N): CB 38.044 38.044 39.558 -1.514 RESID 5 (N): H 8.826 8.826 8.852 -0.026 RESID 6 (L): N 119.054 119.054 123.729 -4.675 RESID 6 (L): C 178.117 178.117 177.905 0.212 RESID 6 (L): CA 57.091 57.091 57.254 -0.163 RESID 6 (L): CB 40.486 40.486 41.346 -0.860 RESID 6 (L): H 8.122 8.122 8.714 -0.592 RESID 7 (Q): N 116.418 116.418 117.088 -0.670 RESID 7 (Q): C 176.219 176.219 176.201 0.018 RESID 7 (Q): CA 55.744 55.744 55.845 -0.101 RESID 7 (Q): CB 27.704 27.704 28.761 -1.057 RESID 7 (Q): H 7.508 7.508 8.142 -0.634 RESID 8 (G): N 108.195 108.195 106.157 2.038 RESID 8 (G): C 174.173 174.173 174.019 0.154 RESID 8 (G): CA 44.989 44.989 45.140 -0.151 RESID 8 (G): H 8.030 8.030 7.571 0.459 RESID 9 (Q): N 120.479 120.479 119.389 1.090 RESID 9 (Q): C 175.131 175.131 175.535 -0.404 RESID 9 (Q): CA 53.889 53.889 55.210 -1.321 RESID 9 (Q): CB 28.735 28.735 29.258 -0.523 RESID 9 (Q): H 7.856 7.856 8.034 -0.178 RESID 10 (M): N 121.290 121.290 123.022 -1.732 RESID 10 (M): C 175.928 175.928 176.045 -0.117 RESID 10 (M): CA 53.759 53.759 54.485 -0.726 RESID 10 (M): CB 30.347 30.347 31.168 -0.820 RESID 10 (M): H 8.403 8.403 8.599 -0.196 RESID 11 (V): N 120.364 120.364 122.918 -2.554 RESID 11 (V): C 174.208 174.208 174.539 -0.331 RESID 11 (V): CA 59.235 59.235 60.016 -0.781 RESID 11 (V): CB 34.606 34.606 35.688 -1.083 RESID 11 (V): H 9.036 9.036 9.051 -0.015 RESID 12 (H): N 121.877 121.877 121.986 -0.109 RESID 12 (H): CA 56.827 56.827 55.279 1.548 RESID 12 (H): CB 31.713 31.713 31.162 0.551 RESID 12 (H): H 8.642 8.642 8.542 0.100 RESID 13 (Q): N 126.102 126.102 127.135 -1.033 RESID 13 (Q): C 173.703 173.703 173.901 -0.198 RESID 13 (Q): CA 53.626 53.626 54.276 -0.650 RESID 13 (Q): CB 31.524 31.524 30.994 0.530 RESID 13 (Q): H 7.905 7.905 7.760 0.145 RESID 14 (A): N 125.798 125.798 127.065 -1.267 RESID 14 (A): C 178.115 178.115 177.986 0.129 RESID 14 (A): CA 51.739 51.739 52.059 -0.320 RESID 14 (A): CB 18.009 18.009 19.670 -1.661 RESID 14 (A): H 8.248 8.248 8.219 0.029 RESID 15 (I): N 121.853 121.853 118.453 3.400 RESID 15 (I): C 174.670 174.670 176.026 -1.356 RESID 15 (I): CA 61.604 61.604 61.494 0.110 RESID 15 (I): CB 37.613 37.613 38.075 -0.462 RESID 15 (I): H 8.207 8.207 8.379 -0.172 RESID 16 (S): N 123.681 123.681 122.309 1.372 RESID 16 (S): C 174.298 174.298 174.490 -0.192 RESID 16 (S): CA 55.823 55.823 57.154 -1.331 RESID 16 (S): CB 63.057 63.057 63.437 -0.380 RESID 16 (S): H 8.391 8.391 8.414 -0.023 RESID 17 (P): C 178.827 178.827 177.985 0.842 RESID 17 (P): CA 65.038 65.038 65.306 -0.269 RESID 17 (P): CB 31.142 31.142 31.752 -0.610 RESID 18 (R): N 116.467 116.467 116.218 0.249 RESID 18 (R): C 179.351 179.351 178.067 1.284 RESID 18 (R): CA 58.853 58.853 59.410 -0.557 RESID 18 (R): CB 28.926 28.926 29.166 -0.240 RESID 18 (R): H 7.914 7.914 8.572 -0.658 RESID 19 (T): N 119.838 119.838 118.185 1.653 RESID 19 (T): C 175.796 175.796 176.480 -0.684 RESID 19 (T): CA 65.919 65.919 66.509 -0.590 RESID 19 (T): CB 67.762 67.762 68.441 -0.679 RESID 19 (T): H 7.620 7.620 7.282 0.338 RESID 20 (L): N 121.383 121.383 123.003 -1.620 RESID 20 (L): C 178.591 178.591 178.648 -0.057 RESID 20 (L): CA 57.802 57.802 58.244 -0.442 RESID 20 (L): CB 40.426 40.426 41.992 -1.566 RESID 20 (L): H 7.963 7.963 8.576 -0.613 RESID 21 (N): N 116.284 116.284 117.558 -1.274 RESID 21 (N): C 177.526 177.526 177.517 0.009 RESID 21 (N): CA 55.679 55.679 56.244 -0.565 RESID 21 (N): CB 37.657 37.657 38.347 -0.690 RESID 21 (N): H 8.518 8.518 8.339 0.179 RESID 22 (A): N 122.464 122.464 123.346 -0.882 RESID 22 (A): CA 54.486 54.486 55.151 -0.665 RESID 22 (A): CB 17.409 17.409 18.099 -0.690 RESID 22 (A): H 7.686 7.686 7.973 -0.287 RESID 23 (W): C 175.906 175.906 178.100 -2.194 RESID 23 (W): CA 58.118 58.118 60.118 -2.000 RESID 24 (V): N 118.364 118.364 118.526 -0.162 RESID 24 (V): C 178.306 178.306 177.813 0.493 RESID 24 (V): CA 66.121 66.121 65.944 0.177 RESID 24 (V): CB 30.675 30.675 31.081 -0.406 RESID 24 (V): H 8.211 8.211 8.036 0.175 RESID 25 (K): N 118.058 118.058 121.264 -3.206 RESID 25 (K): C 178.704 178.704 178.612 0.092 RESID 25 (K): CA 58.386 58.386 59.464 -1.078 RESID 25 (K): CB 30.792 30.792 32.369 -1.577 RESID 25 (K): H 7.664 7.664 7.529 0.135 RESID 26 (V): C 177.469 177.469 178.015 -0.546 RESID 26 (V): CA 65.601 65.601 66.772 -1.171 RESID 27 (V): N 120.450 120.450 119.402 1.048 RESID 27 (V): C 179.017 179.017 177.651 1.366 RESID 27 (V): CA 65.332 65.332 66.292 -0.960 RESID 27 (V): H 7.267 7.267 7.385 -0.118 RESID 28 (E): N 120.013 120.013 118.750 1.263 RESID 28 (E): C 178.548 178.548 179.148 -0.600 RESID 28 (E): CA 58.829 58.829 59.024 -0.195 RESID 28 (E): CB 28.996 28.996 29.403 -0.407 RESID 28 (E): H 8.152 8.152 7.498 0.654 RESID 29 (E): N 116.341 116.341 118.489 -2.148 RESID 29 (E): C 178.425 178.425 178.841 -0.416 RESID 29 (E): CA 58.074 58.074 58.064 0.010 RESID 29 (E): CB 29.963 29.963 30.218 -0.255 RESID 29 (E): H 8.016 8.016 8.087 -0.071 RESID 30 (K): N 115.917 115.917 119.939 -4.022 RESID 30 (K): C 176.723 176.723 175.628 1.095 RESID 30 (K): CA 54.979 54.979 54.049 0.930 RESID 30 (K): CB 31.428 31.428 30.233 1.195 RESID 30 (K): H 8.305 8.305 8.301 0.004 RESID 31 (A): N 123.568 123.568 123.193 0.375 RESID 31 (A): C 174.002 174.002 176.631 -2.629 RESID 31 (A): CA 52.659 52.659 54.361 -1.702 RESID 31 (A): CB 16.561 16.561 18.365 -1.804 RESID 31 (A): H 7.776 7.776 7.247 0.529 RESID 32 (F): N 113.734 113.734 117.190 -3.456 RESID 32 (F): C 174.655 174.655 174.715 -0.060 RESID 32 (F): CA 57.609 57.609 55.734 1.875 RESID 32 (F): CB 36.684 36.684 37.907 -1.223 RESID 32 (F): H 7.165 7.165 8.048 -0.883 RESID 33 (S): N 114.771 114.771 118.850 -4.079 RESID 33 (S): C 173.330 173.330 174.562 -1.232 RESID 33 (S): CA 56.575 56.575 57.913 -1.337 RESID 33 (S): CB 62.710 62.710 63.574 -0.864 RESID 33 (S): H 7.103 7.103 7.508 -0.405 RESID 34 (P): C 178.587 178.587 178.412 0.175 RESID 34 (P): CA 65.758 65.758 65.533 0.225 RESID 34 (P): CB 30.853 30.853 31.831 -0.978 RESID 35 (E): N 116.146 116.146 117.201 -1.055 RESID 35 (E): C 177.344 177.344 178.546 -1.202 RESID 35 (E): CA 58.325 58.325 59.011 -0.686 RESID 35 (E): CB 28.896 28.896 28.980 -0.084 RESID 35 (E): H 8.524 8.524 8.749 -0.225 RESID 36 (V): N 117.234 117.234 119.779 -2.545 RESID 36 (V): C 176.812 176.812 177.066 -0.254 RESID 36 (V): CA 64.662 64.662 65.855 -1.193 RESID 36 (V): CB 30.815 30.815 31.919 -1.104 RESID 36 (V): H 8.182 8.182 7.921 0.261 RESID 37 (I): N 119.576 119.576 120.638 -1.062 RESID 37 (I): C 175.364 175.364 174.897 0.467 RESID 37 (I): CA 67.294 67.294 67.169 0.125 RESID 37 (I): CB 34.073 34.073 35.541 -1.468 RESID 37 (I): H 7.438 7.438 7.584 -0.146 RESID 38 (P): C 180.208 180.208 178.859 1.349 RESID 38 (P): CA 64.949 64.949 66.042 -1.093 RESID 38 (P): CB 29.647 29.647 31.413 -1.766 RESID 39 (M): N 116.366 116.366 117.210 -0.844 RESID 39 (M): C 177.328 177.328 178.391 -1.063 RESID 39 (M): CA 57.774 57.774 57.837 -0.063 RESID 39 (M): CB 31.107 31.107 31.888 -0.781 RESID 39 (M): H 7.018 7.018 7.609 -0.591 RESID 40 (F): N 120.980 120.980 120.998 -0.018 RESID 40 (F): C 178.739 178.739 177.434 1.305 RESID 40 (F): CA 61.458 61.458 61.644 -0.186 RESID 40 (F): CB 37.615 37.615 38.862 -1.247 RESID 40 (F): H 8.748 8.748 8.904 -0.156 RESID 41 (S): N 114.837 114.837 114.857 -0.020 RESID 41 (S): C 175.784 175.784 175.679 0.105 RESID 41 (S): CA 61.979 61.979 61.057 0.922 RESID 41 (S): H 8.327 8.327 8.117 0.210 RESID 42 (A): N 122.409 122.409 122.923 -0.514 RESID 42 (A): C 180.423 180.423 180.417 0.006 RESID 42 (A): CA 54.191 54.191 54.627 -0.436 RESID 42 (A): CB 17.418 17.418 18.815 -1.397 RESID 42 (A): H 7.703 7.703 7.452 0.251 RESID 43 (L): C 176.663 176.663 178.370 -1.707 RESID 43 (L): CA 55.701 55.701 56.934 -1.233 RESID 44 (S): N 109.630 109.630 113.114 -3.484 RESID 44 (S): C 174.789 174.789 173.532 1.257 RESID 44 (S): CA 57.060 57.060 58.216 -1.156 RESID 44 (S): CB 62.801 62.801 62.659 0.142 RESID 44 (S): H 7.083 7.083 7.508 -0.425 RESID 45 (E): N 125.573 125.573 121.679 3.894 RESID 45 (E): C 178.209 178.209 177.377 0.832 RESID 45 (E): CA 57.828 57.828 57.861 -0.033 RESID 45 (E): CB 28.286 28.286 29.523 -1.237 RESID 45 (E): H 7.005 7.005 6.981 0.024 RESID 46 (G): N 115.883 115.883 110.393 5.490 RESID 46 (G): C 174.335 174.335 174.174 0.161 RESID 46 (G): CA 45.438 45.438 45.133 0.305 RESID 46 (G): H 9.218 9.218 8.454 0.764 RESID 47 (A): N 120.289 120.289 124.743 -4.454 RESID 47 (A): C 178.457 178.457 177.055 1.402 RESID 47 (A): CA 52.699 52.699 52.084 0.615 RESID 47 (A): CB 19.300 19.300 19.547 -0.247 RESID 47 (A): H 7.425 7.425 7.474 -0.049 RESID 48 (T): N 109.456 109.456 116.274 -6.818 RESID 48 (T): C 174.625 174.625 174.525 0.100 RESID 48 (T): CA 59.497 59.497 60.291 -0.794 RESID 48 (T): CB 68.913 68.913 68.411 0.502 RESID 48 (T): H 8.714 8.714 8.170 0.544 RESID 49 (P): C 176.943 176.943 178.280 -1.337 RESID 49 (P): CA 66.751 66.751 66.342 0.409 RESID 49 (P): CB 29.736 29.736 31.573 -1.837 RESID 50 (Q): N 116.430 116.430 117.403 -0.973 RESID 50 (Q): C 178.919 178.919 177.765 1.154 RESID 50 (Q): CA 59.693 59.693 58.937 0.756 RESID 50 (Q): CB 28.084 28.084 27.908 0.176 RESID 50 (Q): H 8.343 8.343 7.867 0.476 RESID 51 (D): N 120.777 120.777 120.583 0.194 RESID 51 (D): C 178.224 178.224 179.091 -0.867 RESID 51 (D): CA 57.243 57.243 57.313 -0.070 RESID 51 (D): CB 40.659 40.659 40.461 0.198 RESID 51 (D): H 7.911 7.911 7.679 0.232 RESID 52 (L): N 120.348 120.348 119.474 0.874 RESID 52 (L): C 178.982 178.982 179.045 -0.063 RESID 52 (L): CA 57.719 57.719 58.181 -0.462 RESID 52 (L): CB 39.370 39.370 41.776 -2.406 RESID 52 (L): H 8.047 8.047 8.310 -0.263 RESID 53 (N): N 118.184 118.184 116.703 1.481 RESID 53 (N): C 178.149 178.149 177.513 0.636 RESID 53 (N): CA 56.040 56.040 56.193 -0.153 RESID 53 (N): CB 36.716 36.716 38.598 -1.882 RESID 53 (N): H 8.598 8.598 8.365 0.233 RESID 54 (T): N 120.221 120.221 117.931 2.290 RESID 54 (T): C 177.093 177.093 176.858 0.235 RESID 54 (T): CA 66.747 66.747 66.744 0.003 RESID 54 (T): CB 67.605 67.605 68.593 -0.988 RESID 54 (T): H 8.376 8.376 8.029 0.347 RESID 55 (M): N 120.351 120.351 119.877 0.474 RESID 55 (M): C 179.471 179.471 179.313 0.158 RESID 55 (M): CA 59.922 59.922 57.654 2.268 RESID 55 (M): CB 32.091 32.091 31.666 0.425 RESID 55 (M): H 7.899 7.899 8.017 -0.118 RESID 56 (L): N 121.056 121.056 119.470 1.586 RESID 56 (L): C 178.977 178.977 179.715 -0.738 RESID 56 (L): CA 57.792 57.792 57.680 0.112 RESID 56 (L): CB 40.223 40.223 41.378 -1.155 RESID 56 (L): H 8.531 8.531 8.114 0.417 RESID 57 (N): N 116.462 116.462 118.048 -1.586 RESID 57 (N): C 177.102 177.102 177.707 -0.605 RESID 57 (N): CA 54.773 54.773 55.953 -1.180 RESID 57 (N): CB 37.592 37.592 38.706 -1.113 RESID 57 (N): H 8.376 8.376 8.616 -0.240 RESID 58 (T): N 111.759 111.759 112.956 -1.197 RESID 58 (T): C 174.958 174.958 175.893 -0.935 RESID 58 (T): CA 63.640 63.640 65.005 -1.365 RESID 58 (T): CB 69.069 69.069 69.421 -0.352 RESID 58 (T): H 7.485 7.485 7.771 -0.286 RESID 59 (V): N 120.111 120.111 116.338 3.773 RESID 59 (V): C 175.994 175.994 176.127 -0.133 RESID 59 (V): CA 62.564 62.564 59.688 2.876 RESID 59 (V): CB 30.523 30.523 31.169 -0.646 RESID 59 (V): H 7.304 7.304 7.568 -0.264 RESID 60 (G): N 113.268 113.268 111.094 2.174 RESID 60 (G): C 174.472 174.472 175.234 -0.762 RESID 60 (G): CA 44.892 44.892 47.175 -2.283 RESID 60 (G): H 8.192 8.192 7.464 0.728 RESID 61 (G): N 108.982 108.982 107.960 1.022 RESID 61 (G): C 173.931 173.931 175.343 -1.412 RESID 61 (G): CA 44.891 44.891 45.855 -0.964 RESID 61 (G): H 8.208 8.208 8.255 -0.047 RESID 62 (H): N 119.366 119.366 122.060 -2.694 RESID 62 (H): CA 55.375 55.375 55.533 -0.158 RESID 62 (H): CB 28.338 28.338 27.876 0.462 RESID 62 (H): H 8.250 8.250 7.582 0.668 RESID 63 (Q): N 120.109 120.109 125.546 -5.437 RESID 63 (Q): C 178.616 178.616 177.033 1.583 RESID 63 (Q): CA 60.120 60.120 59.830 0.290 RESID 63 (Q): CB 27.520 27.520 28.889 -1.369 RESID 63 (Q): H 8.314 8.314 7.932 0.382 RESID 64 (A): N 122.074 122.074 121.925 0.149 RESID 64 (A): C 180.645 180.645 179.045 1.600 RESID 64 (A): CA 54.781 54.781 54.754 0.027 RESID 64 (A): CB 16.830 16.830 17.984 -1.154 RESID 64 (A): H 8.641 8.641 8.471 0.170 RESID 65 (A): N 122.037 122.037 120.422 1.615 RESID 65 (A): C 179.165 179.165 178.903 0.262 RESID 65 (A): CA 54.300 54.300 54.773 -0.473 RESID 65 (A): CB 17.403 17.403 18.321 -0.918 RESID 65 (A): H 7.947 7.947 7.953 -0.006 RESID 66 (M): N 115.905 115.905 118.849 -2.944 RESID 66 (M): C 179.427 179.427 178.352 1.075 RESID 66 (M): CA 56.210 56.210 58.556 -2.346 RESID 66 (M): CB 29.680 29.680 32.151 -2.471 RESID 66 (M): H 8.328 8.328 8.528 -0.200 RESID 67 (Q): N 120.620 120.620 118.619 2.001 RESID 67 (Q): C 178.381 178.381 178.687 -0.306 RESID 67 (Q): CA 58.494 58.494 58.876 -0.382 RESID 67 (Q): CB 26.902 26.902 28.572 -1.669 RESID 67 (Q): H 8.177 8.177 8.218 -0.041 RESID 68 (M): N 119.708 119.708 118.851 0.857 RESID 68 (M): C 179.669 179.669 178.779 0.890 RESID 68 (M): CA 58.422 58.422 57.706 0.716 RESID 68 (M): CB 31.717 31.717 31.884 -0.167 RESID 68 (M): H 7.565 7.565 7.755 -0.190 RESID 69 (L): N 123.233 123.233 120.197 3.036 RESID 69 (L): C 178.454 178.454 179.090 -0.636 RESID 69 (L): CA 58.509 58.509 58.139 0.370 RESID 69 (L): CB 40.712 40.712 41.123 -0.411 RESID 69 (L): H 8.292 8.292 8.515 -0.223 RESID 70 (K): N 119.545 119.545 119.424 0.121 RESID 70 (K): C 178.891 178.891 178.954 -0.063 RESID 70 (K): CA 59.369 59.369 60.556 -1.187 RESID 70 (K): CB 30.800 30.800 32.100 -1.300 RESID 70 (K): H 8.309 8.309 8.351 -0.042 RESID 71 (E): N 119.052 119.052 118.348 0.704 RESID 71 (E): C 179.463 179.463 179.239 0.224 RESID 71 (E): CA 59.085 59.085 59.321 -0.236 RESID 71 (E): CB 28.395 28.395 29.326 -0.931 RESID 71 (E): H 8.167 8.167 7.876 0.291 RESID 72 (T): N 117.959 117.959 117.176 0.783 RESID 72 (T): C 175.916 175.916 176.855 -0.939 RESID 72 (T): CA 66.929 66.929 67.170 -0.241 RESID 72 (T): CB 68.245 68.245 68.608 -0.363 RESID 72 (T): H 7.798 7.798 7.734 0.064 RESID 73 (I): N 122.304 122.304 122.067 0.237 RESID 73 (I): C 176.862 176.862 177.664 -0.802 RESID 73 (I): CA 65.578 65.578 65.799 -0.221 RESID 73 (I): CB 37.005 37.005 37.900 -0.895 RESID 73 (I): H 8.264 8.264 8.639 -0.375 RESID 74 (N): N 116.969 116.969 117.807 -0.838 RESID 74 (N): C 178.642 178.642 177.439 1.203 RESID 74 (N): CA 55.608 55.608 56.584 -0.976 RESID 74 (N): CB 36.993 36.993 38.398 -1.405 RESID 74 (N): H 8.168 8.168 8.539 -0.371 RESID 75 (E): N 122.119 122.119 120.580 1.539 RESID 75 (E): C 179.549 179.549 178.671 0.878 RESID 75 (E): CA 58.922 58.922 59.067 -0.145 RESID 75 (E): CB 28.408 28.408 29.227 -0.819 RESID 75 (E): H 7.917 7.917 7.866 0.051 RESID 76 (E): N 120.864 120.864 119.233 1.631 RESID 76 (E): C 179.419 179.419 178.388 1.031 RESID 76 (E): CA 57.666 57.666 58.472 -0.806 RESID 76 (E): CB 26.090 26.090 28.851 -2.761 RESID 76 (E): H 8.093 8.093 8.122 -0.029 RESID 77 (A): N 124.313 124.313 121.112 3.201 RESID 77 (A): C 178.886 178.886 179.186 -0.300 RESID 77 (A): CA 54.409 54.409 55.028 -0.619 RESID 77 (A): CB 16.646 16.646 18.226 -1.580 RESID 77 (A): H 8.252 8.252 8.020 0.232 RESID 78 (A): N 119.677 119.677 120.605 -0.928 RESID 78 (A): C 181.363 181.363 179.423 1.940 RESID 78 (A): CA 54.216 54.216 54.712 -0.495 RESID 78 (A): CB 16.780 16.780 18.288 -1.508 RESID 78 (A): H 7.448 7.448 7.706 -0.258 RESID 79 (E): N 121.439 121.439 119.751 1.688 RESID 79 (E): C 178.435 178.435 178.044 0.391 RESID 79 (E): CA 58.108 58.108 58.680 -0.572 RESID 79 (E): CB 28.086 28.086 29.460 -1.374 RESID 79 (E): H 7.703 7.703 7.649 0.054 RESID 80 (W): N 121.542 121.542 121.643 -0.101 RESID 80 (W): C 179.638 179.638 177.654 1.984 RESID 80 (W): CA 61.332 61.332 60.851 0.481 RESID 80 (W): CB 28.839 28.839 29.519 -0.680 RESID 80 (W): H 8.403 8.403 8.663 -0.260 RESID 81 (D): N 120.032 120.032 118.305 1.727 RESID 81 (D): C 178.560 178.560 178.553 0.007 RESID 81 (D): CA 57.136 57.136 57.206 -0.070 RESID 81 (D): CB 38.998 38.998 39.853 -0.855 RESID 81 (D): H 8.160 8.160 8.130 0.030 RESID 82 (R): N 121.010 121.010 119.495 1.515 RESID 82 (R): C 178.218 178.218 178.223 -0.005 RESID 82 (R): CA 58.773 58.773 58.172 0.601 RESID 82 (R): CB 29.634 29.634 30.075 -0.441 RESID 82 (R): H 7.773 7.773 7.349 0.424 RESID 83 (L): N 117.073 117.073 116.884 0.189 RESID 83 (L): C 176.303 176.303 177.320 -1.017 RESID 83 (L): CA 54.728 54.728 56.184 -1.456 RESID 83 (L): CB 41.595 41.595 42.443 -0.848 RESID 83 (L): H 7.524 7.524 7.871 -0.347 RESID 84 (H): N 117.332 117.332 114.774 2.558 RESID 84 (H): CA 52.667 52.667 52.828 -0.161 RESID 84 (H): CB 26.492 26.492 28.804 -2.312 RESID 84 (H): H 7.605 7.605 7.944 -0.339 RESID 85 (P): C 177.121 177.121 176.896 0.225 RESID 85 (P): CA 62.693 62.693 62.762 -0.069 RESID 85 (P): CB 30.970 30.970 32.420 -1.450 RESID 86 (V): N 121.026 121.026 122.840 -1.814 RESID 86 (V): C 176.285 176.285 175.870 0.415 RESID 86 (V): CA 61.702 61.702 63.178 -1.476 RESID 86 (V): CB 31.980 31.980 32.604 -0.624 RESID 86 (V): H 8.128 8.128 8.250 -0.122 RESID 87 (H): N 125.331 125.331 126.313 -0.982 RESID 87 (H): CA 55.413 55.413 55.354 0.059 RESID 87 (H): CB 29.192 29.192 31.485 -2.293 RESID 87 (H): H 8.764 8.764 8.495 0.269 RESID 88 (A): N 127.669 127.669 129.355 -1.686 RESID 88 (A): C 177.486 177.486 177.671 -0.185 RESID 88 (A): CA 51.838 51.838 52.273 -0.435 RESID 88 (A): CB 18.382 18.382 19.054 -0.672 RESID 88 (A): H 8.390 8.390 8.403 -0.013 RESID 89 (G): N 109.329 109.329 107.758 1.571 RESID 89 (G): C 171.236 171.236 172.679 -1.443 RESID 89 (G): CA 43.948 43.948 44.380 -0.432 RESID 89 (G): H 7.941 7.941 7.120 0.821 RESID 90 (P): C 176.958 176.958 176.144 0.814 RESID 90 (P): CA 62.511 62.511 62.795 -0.284 RESID 90 (P): CB 31.228 31.228 32.433 -1.205 RESID 91 (I): N 122.182 122.182 117.227 4.955 RESID 91 (I): C 175.783 175.783 175.728 0.055 RESID 91 (I): CA 59.715 59.715 60.173 -0.458 RESID 91 (I): CB 37.690 37.690 38.641 -0.951 RESID 91 (I): H 8.241 8.241 7.979 0.262 RESID 92 (A): N 130.752 130.752 129.961 0.791 RESID 92 (A): C 175.049 175.049 177.328 -2.279 RESID 92 (A): CA 50.053 50.053 50.632 -0.579 RESID 92 (A): CB 17.025 17.025 18.252 -1.227 RESID 92 (A): H 8.263 8.263 8.478 -0.215 RESID 93 (P): C 178.175 178.175 177.187 0.988 RESID 93 (P): CA 63.531 63.531 64.450 -0.919 RESID 93 (P): CB 30.598 30.598 31.847 -1.249 RESID 94 (G): N 112.274 112.274 104.204 8.070 RESID 94 (G): C 174.269 174.269 173.621 0.648 RESID 94 (G): CA 44.950 44.950 44.749 0.201 RESID 94 (G): H 8.613 8.613 8.076 0.537 RESID 95 (Q): N 120.049 120.049 119.287 0.762 RESID 95 (Q): C 175.195 175.195 174.731 0.464 RESID 95 (Q): CA 54.181 54.181 54.688 -0.507 RESID 95 (Q): CB 28.964 28.964 31.135 -2.171 RESID 95 (Q): H 7.788 7.788 7.856 -0.068 RESID 96 (M): N 121.542 121.542 119.510 2.032 RESID 96 (M): C 176.075 176.075 175.586 0.489 RESID 96 (M): CA 54.302 54.302 53.507 0.795 RESID 96 (M): CB 33.487 33.487 34.773 -1.286 RESID 96 (M): H 8.414 8.414 8.234 0.180 RESID 97 (R): N 123.895 123.895 122.320 1.575 RESID 97 (R): C 174.886 174.886 176.156 -1.270 RESID 97 (R): CA 54.851 54.851 56.586 -1.735 RESID 97 (R): CB 29.102 29.102 30.770 -1.668 RESID 97 (R): H 8.668 8.668 8.465 0.203 RESID 98 (E): N 123.454 123.454 123.402 0.052 RESID 98 (E): C 174.698 174.698 175.647 -0.949 RESID 98 (E): CA 53.934 53.934 54.663 -0.729 RESID 98 (E): CB 28.870 28.870 29.458 -0.588 RESID 98 (E): H 8.640 8.640 8.876 -0.236 RESID 99 (P): C 177.310 177.310 176.790 0.520 RESID 99 (P): CA 62.255 62.255 61.996 0.259 RESID 100 (R): N 122.249 122.249 121.185 1.064 RESID 100 (R): C 178.541 178.541 178.502 0.039 RESID 100 (R): CA 52.791 52.791 53.926 -1.135 RESID 100 (R): CB 29.651 29.651 31.214 -1.563 RESID 100 (R): H 9.705 9.705 8.406 1.299 RESID 101 (G): N 117.171 117.171 108.613 8.558 RESID 101 (G): C 176.082 176.082 175.795 0.287 RESID 101 (G): CA 47.978 47.978 47.654 0.324 RESID 101 (G): H 11.576 11.576 9.127 2.449 RESID 102 (S): N 115.107 115.107 115.009 0.098 RESID 102 (S): C 176.928 176.928 176.507 0.421 RESID 102 (S): CA 60.505 60.505 60.862 -0.357 RESID 102 (S): CB 61.273 61.273 62.546 -1.273 RESID 102 (S): H 9.200 9.200 8.487 0.713 RESID 103 (D): N 123.327 123.327 123.312 0.015 RESID 103 (D): C 179.792 179.792 177.867 1.925 RESID 103 (D): CA 56.436 56.436 56.989 -0.553 RESID 103 (D): CB 40.660 40.660 40.450 0.210 RESID 103 (D): H 7.313 7.313 7.391 -0.078 RESID 104 (I): N 126.089 126.089 118.987 7.102 RESID 104 (I): C 172.708 172.708 176.461 -3.753 RESID 104 (I): CA 65.268 65.268 63.990 1.278 RESID 104 (I): CB 35.733 35.733 37.428 -1.695 RESID 104 (I): H 7.376 7.376 7.440 -0.064 RESID 105 (A): N 112.574 112.574 118.086 -5.512 RESID 105 (A): C 177.245 177.245 177.423 -0.178 RESID 105 (A): CA 50.158 50.158 51.705 -1.547 RESID 105 (A): CB 17.583 17.583 19.163 -1.580 RESID 105 (A): H 6.905 6.905 7.546 -0.641 RESID 106 (G): N 102.545 102.545 106.370 -3.825 RESID 106 (G): C 173.806 173.806 175.586 -1.780 RESID 106 (G): CA 44.935 44.935 46.039 -1.104 RESID 106 (G): H 6.901 6.901 7.324 -0.423 RESID 107 (T): N 113.545 113.545 115.456 -1.911 RESID 107 (T): C 176.994 176.994 175.844 1.150 RESID 107 (T): CA 63.491 63.491 64.919 -1.428 RESID 107 (T): CB 68.163 68.163 69.009 -0.846 RESID 107 (T): H 8.167 8.167 7.948 0.219 RESID 108 (T): N 106.587 106.587 112.469 -5.882 RESID 108 (T): C 173.286 173.286 174.266 -0.980 RESID 108 (T): CA 60.644 60.644 61.523 -0.879 RESID 108 (T): CB 68.841 68.841 69.691 -0.849 RESID 108 (T): H 7.078 7.078 7.587 -0.509 RESID 109 (S): N 112.545 112.545 117.259 -4.714 RESID 109 (S): C 174.072 174.072 173.614 0.458 RESID 109 (S): CA 53.759 53.759 57.084 -3.325 RESID 109 (S): CB 65.925 65.925 66.765 -0.840 RESID 109 (S): H 7.063 7.063 7.726 -0.663 RESID 110 (T): N 113.000 113.000 113.878 -0.878 RESID 110 (T): C 175.876 175.876 175.689 0.187 RESID 110 (T): CA 59.109 59.109 60.129 -1.020 RESID 110 (T): CB 70.769 70.769 70.430 0.339 RESID 110 (T): H 8.787 8.787 9.320 -0.533 RESID 111 (L): N 122.955 122.955 123.457 -0.502 RESID 111 (L): C 178.190 178.190 178.485 -0.295 RESID 111 (L): CA 57.509 57.509 57.963 -0.454 RESID 111 (L): CB 39.984 39.984 41.179 -1.195 RESID 111 (L): H 8.744 8.744 8.639 0.105 RESID 112 (Q): N 116.038 116.038 118.095 -2.057 RESID 112 (Q): C 179.694 179.694 178.351 1.343 RESID 112 (Q): CA 59.104 59.104 59.520 -0.416 RESID 112 (Q): CB 26.831 26.831 28.212 -1.381 RESID 112 (Q): H 8.087 8.087 8.853 -0.766 RESID 113 (E): N 121.141 121.141 119.741 1.400 RESID 113 (E): C 177.739 177.739 178.969 -1.230 RESID 113 (E): CA 58.363 58.363 59.148 -0.785 RESID 113 (E): CB 28.268 28.268 29.125 -0.857 RESID 113 (E): H 7.597 7.597 7.628 -0.031 RESID 114 (Q): N 118.191 118.191 119.338 -1.147 RESID 114 (Q): C 178.242 178.242 178.443 -0.201 RESID 114 (Q): CA 59.584 59.584 59.446 0.138 RESID 114 (Q): CB 26.944 26.944 28.832 -1.888 RESID 114 (Q): H 7.939 7.939 8.139 -0.200 RESID 115 (I): N 118.450 118.450 119.647 -1.197 RESID 115 (I): C 179.560 179.560 178.467 1.093 RESID 115 (I): CA 65.128 65.128 63.674 1.454 RESID 115 (I): CB 37.374 37.374 36.745 0.629 RESID 115 (I): H 8.568 8.568 8.631 -0.063 RESID 116 (G): N 111.333 111.333 108.390 2.943 RESID 116 (G): C 176.068 176.068 175.338 0.730 RESID 116 (G): CA 46.753 46.753 46.977 -0.224 RESID 116 (G): H 8.096 8.096 8.189 -0.093 RESID 117 (W): N 121.898 121.898 120.867 1.031 RESID 117 (W): C 178.922 178.922 178.608 0.314 RESID 117 (W): CA 61.621 61.621 58.821 2.800 RESID 117 (W): CB 26.857 26.857 29.402 -2.545 RESID 117 (W): H 8.209 8.209 7.788 0.421 RESID 118 (M): N 116.542 116.542 117.667 -1.125 RESID 118 (M): C 177.388 177.388 177.400 -0.012 RESID 118 (M): CA 59.236 59.236 57.891 1.345 RESID 118 (M): CB 33.926 33.926 32.681 1.245 RESID 118 (M): H 8.444 8.444 8.379 0.065 RESID 119 (T): N 105.059 105.059 108.872 -3.813 RESID 119 (T): C 173.698 173.698 174.590 -0.892 RESID 119 (T): CA 60.733 60.733 61.764 -1.031 RESID 119 (T): CB 69.513 69.513 69.403 0.110 RESID 119 (T): H 7.846 7.846 7.805 0.041 RESID 120 (H): N 123.771 123.771 123.918 -0.147 RESID 120 (H): CA 56.833 56.833 57.047 -0.214 RESID 120 (H): CB 28.064 28.064 30.919 -2.855 RESID 120 (H): H 7.164 7.164 7.756 -0.592 RESID 121 (N): N 119.903 119.903 119.512 0.391 RESID 121 (N): C 172.676 172.676 173.318 -0.642 RESID 121 (N): CA 48.856 48.856 50.188 -1.332 RESID 121 (N): CB 39.097 39.097 37.875 1.222 RESID 121 (N): H 7.343 7.343 7.425 -0.082 RESID 123 (P): C 177.534 177.534 176.355 1.179 RESID 123 (P): CA 63.741 63.741 62.836 0.905 RESID 123 (P): CB 31.775 31.775 32.179 -0.404 RESID 124 (I): N 122.849 122.849 122.106 0.743 RESID 124 (I): C 176.283 176.283 174.789 1.494 RESID 124 (I): CA 58.730 58.730 57.259 1.471 RESID 124 (I): CB 37.233 37.233 38.095 -0.862 RESID 124 (I): H 8.169 8.169 8.647 -0.478 RESID 125 (P): C 176.868 176.868 178.074 -1.206 RESID 125 (P): CA 62.385 62.385 62.186 0.199 RESID 125 (P): CB 27.782 27.782 29.538 -1.756 RESID 126 (V): N 116.294 116.294 117.135 -0.841 RESID 126 (V): C 176.590 176.590 176.958 -0.368 RESID 126 (V): CA 65.363 65.363 65.613 -0.250 RESID 126 (V): CB 29.835 29.835 30.899 -1.064 RESID 126 (V): H 8.970 8.970 8.144 0.826 RESID 127 (G): N 106.447 106.447 108.485 -2.038 RESID 127 (G): C 174.703 174.703 175.495 -0.792 RESID 127 (G): CA 46.749 46.749 47.251 -0.502 RESID 127 (G): H 7.652 7.652 8.231 -0.579 RESID 128 (E): N 121.623 121.623 122.142 -0.519 RESID 128 (E): C 179.564 179.564 178.970 0.594 RESID 128 (E): CA 57.803 57.803 59.128 -1.325 RESID 128 (E): CB 28.431 28.431 29.457 -1.026 RESID 128 (E): H 7.487 7.487 7.524 -0.037 RESID 129 (I): N 121.512 121.512 120.360 1.152 RESID 129 (I): C 176.160 176.160 177.269 -1.109 RESID 129 (I): CA 64.812 64.812 65.053 -0.241 RESID 129 (I): CB 37.048 37.048 37.642 -0.594 RESID 129 (I): H 7.989 7.989 8.028 -0.039 RESID 130 (Y): N 117.173 117.173 119.388 -2.215 RESID 130 (Y): C 178.253 178.253 177.029 1.224 RESID 130 (Y): CA 55.781 55.781 59.699 -3.918 RESID 130 (Y): CB 35.821 35.821 37.702 -1.881 RESID 130 (Y): H 7.165 7.165 7.596 -0.431 RESID 131 (K): N 116.783 116.783 119.491 -2.708 RESID 131 (K): C 177.704 177.704 178.624 -0.920 RESID 131 (K): CA 59.987 59.987 59.852 0.135 RESID 131 (K): CB 31.065 31.065 32.275 -1.210 RESID 131 (K): H 7.893 7.893 7.773 0.120 RESID 132 (R): N 118.109 118.109 119.985 -1.876 RESID 132 (R): C 179.163 179.163 178.781 0.382 RESID 132 (R): CA 59.443 59.443 58.995 0.448 RESID 132 (R): CB 28.311 28.311 29.502 -1.191 RESID 132 (R): H 7.444 7.444 7.824 -0.380 RESID 133 (W): N 122.208 122.208 118.530 3.678 RESID 133 (W): C 178.412 178.412 178.895 -0.483 RESID 133 (W): CA 57.982 57.982 58.667 -0.685 RESID 133 (W): CB 28.473 28.473 28.369 0.104 RESID 133 (W): H 7.848 7.848 7.558 0.290 RESID 134 (I): N 119.377 119.377 120.105 -0.728 RESID 134 (I): C 178.229 178.229 178.261 -0.032 RESID 134 (I): CA 64.967 64.967 65.731 -0.764 RESID 134 (I): CB 36.899 36.899 37.430 -0.531 RESID 134 (I): H 8.366 8.366 7.876 0.490 RESID 135 (I): N 121.583 121.583 119.999 1.584 RESID 135 (I): C 178.458 178.458 178.075 0.383 RESID 135 (I): CA 65.759 65.759 65.353 0.406 RESID 135 (I): CB 36.560 36.560 37.677 -1.117 RESID 135 (I): H 8.721 8.721 8.104 0.617 RESID 136 (L): N 122.910 122.910 120.897 2.013 RESID 136 (L): C 180.667 180.667 178.840 1.827 RESID 136 (L): CA 58.390 58.390 58.038 0.353 RESID 136 (L): CB 40.278 40.278 41.369 -1.091 RESID 136 (L): H 8.195 8.195 8.208 -0.013 RESID 137 (G): N 108.295 108.295 106.764 1.531 RESID 137 (G): C 175.559 175.559 176.139 -0.580 RESID 137 (G): CA 47.061 47.061 47.159 -0.098 RESID 137 (G): H 8.105 8.105 7.990 0.115 RESID 138 (L): N 123.082 123.082 122.330 0.752 RESID 138 (L): C 178.850 178.850 178.594 0.256 RESID 138 (L): CA 57.568 57.568 57.810 -0.242 RESID 138 (L): CB 40.986 40.986 41.482 -0.496 RESID 138 (L): H 9.333 9.333 8.258 1.075 RESID 139 (N): N 117.938 117.938 117.556 0.382 RESID 139 (N): C 177.742 177.742 177.386 0.356 RESID 139 (N): CA 56.583 56.583 56.781 -0.197 RESID 139 (N): CB 38.574 38.574 38.518 0.056 RESID 139 (N): H 8.607 8.607 8.338 0.269 RESID 140 (K): N 119.634 119.634 120.595 -0.961 RESID 140 (K): C 178.941 178.941 179.102 -0.161 RESID 140 (K): CA 59.532 59.532 59.333 0.199 RESID 140 (K): CB 31.590 31.590 32.380 -0.790 RESID 140 (K): H 7.489 7.489 7.549 -0.060 RESID 141 (I): N 120.495 120.495 119.798 0.697 RESID 141 (I): C 178.242 178.242 177.988 0.254 RESID 141 (I): CA 64.715 64.715 65.233 -0.518 RESID 141 (I): CB 37.361 37.361 38.135 -0.774 RESID 141 (I): H 7.820 7.820 8.001 -0.181 RESID 142 (V): N 118.963 118.963 119.249 -0.286 RESID 142 (V): C 178.837 178.837 177.901 0.936 RESID 142 (V): CA 65.102 65.102 65.658 -0.556 RESID 142 (V): CB 30.802 30.802 30.886 -0.084 RESID 142 (V): H 8.420 8.420 8.340 0.080 RESID 143 (R): N 118.110 118.110 119.076 -0.966 RESID 143 (R): C 177.905 177.905 178.413 -0.508 RESID 143 (R): CA 58.020 58.020 58.655 -0.635 RESID 143 (R): CB 29.103 29.103 30.178 -1.075 RESID 143 (R): H 7.513 7.513 8.029 -0.516 RESID 144 (M): N 118.063 118.063 116.938 1.125 RESID 144 (M): CA 57.002 57.002 58.345 -1.343 RESID 144 (M): CB 31.937 31.937 32.464 -0.527 RESID 144 (M): H 7.708 7.708 7.660 0.048 RESID 150 (I): C 175.950 175.950 177.813 -1.863 RESID 150 (I): CA 54.937 54.937 62.576 -7.639 RESID 151 (L): N 121.739 121.739 120.756 0.983 RESID 151 (L): C 179.081 179.081 177.574 1.507 RESID 151 (L): CA 57.887 57.887 57.522 0.365 RESID 151 (L): CB 40.276 40.276 42.149 -1.873 RESID 151 (L): H 8.088 8.088 7.982 0.106 RESID 152 (D): N 116.919 116.919 117.077 -0.158 RESID 152 (D): CA 54.733 54.733 54.032 0.701 RESID 152 (D): CB 37.577 37.577 41.415 -3.838 RESID 152 (D): H 8.280 8.280 8.229 0.051 RESID 154 (R): C 175.767 175.767 175.387 0.380 RESID 154 (R): CA 53.765 53.765 54.372 -0.607 RESID 154 (R): CB 31.828 31.828 33.422 -1.595 RESID 155 (Q): N 127.597 127.597 126.448 1.149 RESID 155 (Q): C 177.138 177.138 175.360 1.778 RESID 155 (Q): CA 55.402 55.402 55.963 -0.561 RESID 155 (Q): CB 26.369 26.369 29.536 -3.167 RESID 155 (Q): H 7.702 7.702 7.714 -0.012 RESID 156 (G): N 116.971 116.971 112.707 4.264 RESID 156 (G): C 173.487 173.487 175.053 -1.566 RESID 156 (G): CA 44.620 44.620 43.053 1.567 RESID 156 (G): H 9.766 9.766 8.502 1.264 RESID 157 (P): C 177.024 177.024 177.208 -0.184 RESID 157 (P): CA 65.236 65.236 64.674 0.562 RESID 158 (K): N 115.398 115.398 115.489 -0.091 RESID 158 (K): C 175.647 175.647 175.722 -0.075 RESID 158 (K): CA 53.552 53.552 55.088 -1.536 RESID 158 (K): CB 31.288 31.288 32.809 -1.521 RESID 158 (K): H 8.449 8.449 7.967 0.482 RESID 159 (E): N 126.015 126.015 121.979 4.036 RESID 159 (E): C 174.613 174.613 174.904 -0.291 RESID 159 (E): CA 53.094 53.094 53.528 -0.433 RESID 159 (E): CB 30.960 30.960 30.269 0.691 RESID 159 (E): H 6.965 6.965 7.582 -0.617 RESID 160 (P): C 177.549 177.549 177.091 0.458 RESID 160 (P): CA 62.981 62.981 63.165 -0.184 RESID 160 (P): CB 31.569 31.569 32.139 -0.570 RESID 161 (F): N 128.330 128.330 125.706 2.624 RESID 161 (F): C 176.802 176.802 177.096 -0.294 RESID 161 (F): CA 62.509 62.509 62.343 0.166 RESID 161 (F): CB 38.425 38.425 39.791 -1.366 RESID 161 (F): H 9.365 9.365 9.144 0.221 RESID 162 (R): N 115.935 115.935 118.868 -2.933 RESID 162 (R): C 177.306 177.306 177.895 -0.589 RESID 162 (R): CA 59.309 59.309 59.344 -0.035 RESID 162 (R): CB 28.973 28.973 29.513 -0.540 RESID 162 (R): H 8.955 8.955 8.315 0.640 RESID 163 (D): N 119.341 119.341 119.170 0.171 RESID 163 (D): C 178.200 178.200 177.918 0.282 RESID 163 (D): CA 56.673 56.673 56.697 -0.024 RESID 163 (D): CB 39.404 39.404 40.788 -1.384 RESID 163 (D): H 6.915 6.915 7.681 -0.766 RESID 164 (Y): N 124.517 124.517 121.541 2.976 RESID 164 (Y): C 176.010 176.010 177.077 -1.067 RESID 164 (Y): CA 59.022 59.022 61.339 -2.317 RESID 164 (Y): CB 37.334 37.334 38.063 -0.729 RESID 164 (Y): H 7.449 7.449 7.588 -0.139 RESID 165 (V): N 120.308 120.308 119.077 1.231 RESID 165 (V): C 177.809 177.809 177.869 -0.060 RESID 165 (V): CA 66.119 66.119 66.951 -0.832 RESID 165 (V): CB 30.516 30.516 30.796 -0.280 RESID 165 (V): H 8.233 8.233 7.939 0.294 RESID 166 (D): N 118.556 118.556 119.160 -0.604 RESID 166 (D): C 178.967 178.967 178.703 0.264 RESID 166 (D): CA 57.397 57.397 57.469 -0.072 RESID 166 (D): CB 40.402 40.402 40.701 -0.299 RESID 166 (D): H 7.477 7.477 7.743 -0.266 RESID 167 (R): N 119.305 119.305 119.293 0.012 RESID 167 (R): C 179.130 179.130 178.807 0.323 RESID 167 (R): CA 59.632 59.632 59.282 0.350 RESID 167 (R): CB 29.301 29.301 30.184 -0.883 RESID 167 (R): H 7.763 7.763 7.854 -0.091 RESID 168 (F): N 124.615 124.615 121.823 2.792 RESID 168 (F): CA 61.879 61.879 61.494 0.385 RESID 168 (F): H 8.964 8.964 8.611 0.353 RESID 193 (N): C 175.073 175.073 174.031 1.042 RESID 193 (N): CA 52.412 52.412 52.289 0.123 RESID 193 (N): CB 37.527 37.527 39.263 -1.736 RESID 194 (A): N 124.930 124.930 122.402 2.528 RESID 194 (A): C 175.707 175.707 176.525 -0.818 RESID 194 (A): CA 51.299 51.299 51.826 -0.527 RESID 194 (A): CB 17.885 17.885 19.929 -2.044 RESID 194 (A): H 7.170 7.170 7.528 -0.358 RESID 195 (N): N 119.594 119.594 118.884 0.710 RESID 195 (N): C 172.979 172.979 175.314 -2.335 RESID 195 (N): CA 50.967 50.967 52.130 -1.163 RESID 195 (N): CB 34.808 34.808 37.078 -2.270 RESID 195 (N): H 8.983 8.983 8.126 0.857 RESID 196 (P): C 178.957 178.957 177.624 1.333 RESID 196 (P): CA 66.313 66.313 66.297 0.016 RESID 196 (P): CB 31.188 31.188 31.828 -0.640 RESID 197 (D): N 115.874 115.874 116.518 -0.644 RESID 197 (D): C 179.114 179.114 178.688 0.426 RESID 197 (D): CA 56.882 56.882 56.463 0.419 RESID 197 (D): CB 40.320 40.320 40.290 0.030 RESID 197 (D): H 7.625 7.625 8.449 -0.824 RESID 198 (C): N 116.924 116.924 119.880 -2.956 RESID 198 (C): C 176.465 176.465 176.096 0.369 RESID 198 (C): CA 63.169 63.169 61.737 1.432 RESID 198 (C): CB 27.167 27.167 28.336 -1.169 RESID 198 (C): H 8.464 8.464 9.096 -0.632 RESID 199 (K): N 122.133 122.133 120.629 1.504 RESID 199 (K): C 178.115 178.115 178.483 -0.368 RESID 199 (K): CA 60.964 60.964 60.064 0.900 RESID 199 (K): CB 31.361 31.361 32.197 -0.836 RESID 199 (K): H 9.412 9.412 8.454 0.958 RESID 200 (T): N 113.262 113.262 114.920 -1.658 RESID 200 (T): C 176.415 176.415 176.586 -0.171 RESID 200 (T): CA 66.219 66.219 66.444 -0.225 RESID 200 (T): CB 68.297 68.297 68.589 -0.292 RESID 200 (T): H 7.494 7.494 7.563 -0.069 RESID 201 (I): N 122.732 122.732 120.809 1.923 RESID 201 (I): C 178.415 178.415 178.249 0.166 RESID 201 (I): CA 63.967 63.967 64.149 -0.182 RESID 201 (I): CB 37.242 37.242 37.844 -0.602 RESID 201 (I): H 6.728 6.728 7.097 -0.369 RESID 202 (L): N 119.251 119.251 120.865 -1.614 RESID 202 (L): C 180.658 180.658 179.240 1.418 RESID 202 (L): CA 57.064 57.064 57.574 -0.510 RESID 202 (L): CB 40.987 40.987 41.626 -0.639 RESID 202 (L): H 8.385 8.385 8.468 -0.083 RESID 203 (K): N 119.240 119.240 118.578 0.662 RESID 203 (K): C 178.347 178.347 177.090 1.257 RESID 203 (K): CA 58.297 58.297 57.946 0.351 RESID 203 (K): CB 30.704 30.704 32.536 -1.832 RESID 203 (K): H 8.395 8.395 8.461 -0.066 RESID 204 (A): N 120.584 120.584 121.051 -0.467 RESID 204 (A): C 178.811 178.811 177.573 1.238 RESID 204 (A): CA 52.939 52.939 51.762 1.177 RESID 204 (A): CB 17.462 17.462 19.323 -1.861 RESID 204 (A): H 7.115 7.115 7.422 -0.307 RESID 205 (L): N 118.684 118.684 120.190 -1.506 RESID 205 (L): C 178.468 178.468 177.600 0.868 RESID 205 (L): CA 55.890 55.890 54.294 1.596 RESID 205 (L): CB 41.404 41.404 42.785 -1.381 RESID 205 (L): H 7.352 7.352 7.235 0.117 RESID 206 (G): N 104.984 104.984 107.400 -2.416 RESID 206 (G): C 171.732 171.732 174.851 -3.119 RESID 206 (G): CA 43.912 43.912 44.356 -0.445 RESID 206 (G): H 7.381 7.381 8.422 -1.041 RESID 207 (P): C 178.227 178.227 177.612 0.615 RESID 207 (P): CA 63.017 63.017 63.925 -0.908 RESID 207 (P): CB 30.945 30.945 32.101 -1.156 RESID 208 (G): N 110.320 110.320 106.835 3.485 RESID 208 (G): C 174.622 174.622 173.976 0.646 RESID 208 (G): CA 44.911 44.911 44.175 0.736 RESID 208 (G): H 8.686 8.686 8.084 0.602 RESID 209 (A): N 123.707 123.707 123.548 0.159 RESID 209 (A): C 177.737 177.737 177.362 0.375 RESID 209 (A): CA 52.003 52.003 52.664 -0.661 RESID 209 (A): CB 18.744 18.744 19.183 -0.439 RESID 209 (A): H 7.150 7.150 7.716 -0.566 RESID 210 (T): N 113.619 113.619 115.098 -1.479 RESID 210 (T): C 175.876 175.876 176.124 -0.248 RESID 210 (T): CA 60.024 60.024 60.718 -0.694 RESID 210 (T): CB 70.901 70.901 70.114 0.787 RESID 210 (T): H 8.527 8.527 7.916 0.611 RESID 211 (L): N 122.955 122.955 123.092 -0.137 RESID 211 (L): C 179.156 179.156 179.163 -0.007 RESID 211 (L): CA 57.708 57.708 58.578 -0.870 RESID 211 (L): CB 40.105 40.105 41.103 -0.998 RESID 211 (L): H 8.744 8.744 8.786 -0.042 RESID 212 (E): N 117.895 117.895 119.273 -1.378 RESID 212 (E): C 179.562 179.562 178.841 0.721 RESID 212 (E): CA 59.890 59.890 59.993 -0.103 RESID 212 (E): CB 28.175 28.175 29.288 -1.113 RESID 212 (E): H 8.475 8.475 8.684 -0.209 RESID 213 (E): N 120.952 120.952 120.041 0.911 RESID 213 (E): C 180.145 180.145 178.777 1.368 RESID 213 (E): CA 58.972 58.972 59.057 -0.085 RESID 213 (E): CB 28.702 28.702 29.294 -0.592 RESID 213 (E): H 7.697 7.697 7.569 0.128 RESID 214 (M): N 120.336 120.336 118.643 1.693 RESID 214 (M): C 177.479 177.479 178.702 -1.223 RESID 214 (M): CA 59.799 59.799 57.935 1.864 RESID 214 (M): CB 32.189 32.189 31.439 0.750 RESID 214 (M): H 8.425 8.425 8.492 -0.067 RESID 215 (M): N 117.288 117.288 119.837 -2.549 RESID 215 (M): C 179.727 179.727 178.319 1.408 RESID 215 (M): CA 58.940 58.940 58.761 0.179 RESID 215 (M): CB 31.779 31.779 32.111 -0.332 RESID 215 (M): H 8.724 8.724 8.517 0.207 RESID 216 (T): N 117.071 117.071 114.619 2.452 RESID 216 (T): C 176.723 176.723 177.032 -0.309 RESID 216 (T): CA 66.075 66.075 66.645 -0.570 RESID 216 (T): CB 68.086 68.086 68.745 -0.659 RESID 216 (T): H 8.249 8.249 7.984 0.265 RESID 217 (A): N 123.326 123.326 124.699 -1.373 RESID 217 (A): C 179.598 179.598 178.639 0.959 RESID 217 (A): CA 54.428 54.428 54.488 -0.060 RESID 217 (A): CB 18.026 18.026 18.551 -0.525 RESID 217 (A): H 7.888 7.888 8.234 -0.346 RESID 218 (C): N 111.345 111.345 115.764 -4.419 RESID 218 (C): C 175.569 175.569 174.019 1.550 RESID 218 (C): CA 59.945 59.945 58.229 1.716 RESID 218 (C): CB 27.627 27.627 27.529 0.098 RESID 218 (C): H 7.323 7.323 7.711 -0.388 RESID 219 (Q): N 122.489 122.489 121.778 0.711 RESID 219 (Q): C 176.515 176.515 176.571 -0.056 RESID 219 (Q): CA 57.867 57.867 57.577 0.290 RESID 219 (Q): CB 27.685 27.685 28.940 -1.255 RESID 219 (Q): H 7.449 7.449 7.431 0.018 RESID 220 (G): N 109.961 109.961 114.402 -4.441 RESID 220 (G): C 174.537 174.537 173.948 0.589 RESID 220 (G): CA 44.908 44.908 45.456 -0.548 RESID 220 (G): H 8.537 8.537 8.726 -0.189 N HA C CA CB H RESID 3 (V): -1.151 ----- -0.302 -1.101 -1.992 -0.242 RESID 4 (Q): 1.216 ----- 1.337 0.667 0.476 -0.154 RESID 5 (N): 3.906 ----- -0.264 -2.180 -1.514 -0.026 RESID 6 (L): -4.675 ----- 0.212 -0.163 -0.860 -0.592 RESID 7 (Q): -0.670 ----- 0.018 -0.101 -1.057 -0.634 RESID 8 (G): 2.038 ----- 0.154 -0.151 ----- 0.459 RESID 9 (Q): 1.090 ----- -0.404 -1.321 -0.523 -0.178 RESID 10 (M): -1.732 ----- -0.117 -0.726 -0.820 -0.196 RESID 11 (V): -2.554 ----- -0.331 -0.781 -1.083 -0.015 RESID 12 (H): -0.109 ----- ----- 1.548 0.551 0.100 RESID 13 (Q): -1.033 ----- -0.198 -0.650 0.530 0.145 RESID 14 (A): -1.267 ----- 0.129 -0.320 -1.661 0.029 RESID 15 (I): 3.400 ----- -1.356 0.110 -0.462 -0.172 RESID 16 (S): 1.372 ----- -0.192 -1.331 -0.380 -0.023 RESID 17 (P): ----- ----- 0.842 -0.269 -0.610 ----- RESID 18 (R): 0.249 ----- 1.284 -0.557 -0.240 -0.658 RESID 19 (T): 1.653 ----- -0.684 -0.590 -0.679 0.338 RESID 20 (L): -1.620 ----- -0.057 -0.442 -1.566 -0.613 RESID 21 (N): -1.274 ----- 0.009 -0.565 -0.690 0.179 RESID 22 (A): -0.882 ----- ----- -0.665 -0.690 -0.287 RESID 23 (W): ----- ----- -2.194 -2.000 ----- ----- RESID 24 (V): -0.162 ----- 0.493 0.177 -0.406 0.175 RESID 25 (K): -3.206 ----- 0.092 -1.078 -1.577 0.135 RESID 26 (V): ----- ----- -0.546 -1.171 ----- ----- RESID 27 (V): 1.048 ----- 1.366 -0.960 ----- -0.118 RESID 28 (E): 1.263 ----- -0.600 -0.195 -0.407 0.654 RESID 29 (E): -2.148 ----- -0.416 0.010 -0.255 -0.071 RESID 30 (K): -4.022 ----- 1.095 0.930 1.195 0.004 RESID 31 (A): 0.375 ----- -2.629 -1.702 -1.804 0.529 RESID 32 (F): -3.456 ----- -0.060 1.875 -1.223 -0.883 RESID 33 (S): -4.079 ----- -1.232 -1.337 -0.864 -0.405 RESID 34 (P): ----- ----- 0.175 0.225 -0.978 ----- RESID 35 (E): -1.055 ----- -1.202 -0.686 -0.084 -0.225 RESID 36 (V): -2.545 ----- -0.254 -1.193 -1.104 0.261 RESID 37 (I): -1.062 ----- 0.467 0.125 -1.468 -0.146 RESID 38 (P): ----- ----- 1.349 -1.093 -1.766 ----- RESID 39 (M): -0.844 ----- -1.063 -0.063 -0.781 -0.591 RESID 40 (F): -0.018 ----- 1.305 -0.186 -1.247 -0.156 RESID 41 (S): -0.020 ----- 0.105 0.922 ----- 0.210 RESID 42 (A): -0.514 ----- 0.006 -0.436 -1.397 0.251 RESID 43 (L): ----- ----- -1.707 -1.233 ----- ----- RESID 44 (S): -3.484 ----- 1.257 -1.156 0.142 -0.425 RESID 45 (E): 3.894 ----- 0.832 -0.033 -1.237 0.024 RESID 46 (G): 5.490 ----- 0.161 0.305 ----- 0.764 RESID 47 (A): -4.454 ----- 1.402 0.615 -0.247 -0.049 RESID 48 (T): -6.818 ----- 0.100 -0.794 0.502 0.544 RESID 49 (P): ----- ----- -1.337 0.409 -1.837 ----- RESID 50 (Q): -0.973 ----- 1.154 0.756 0.176 0.476 RESID 51 (D): 0.194 ----- -0.867 -0.070 0.198 0.232 RESID 52 (L): 0.874 ----- -0.063 -0.462 -2.406 -0.263 RESID 53 (N): 1.481 ----- 0.636 -0.153 -1.882 0.233 RESID 54 (T): 2.290 ----- 0.235 0.003 -0.988 0.347 RESID 55 (M): 0.474 ----- 0.158 2.268 0.425 -0.118 RESID 56 (L): 1.586 ----- -0.738 0.112 -1.155 0.417 RESID 57 (N): -1.586 ----- -0.605 -1.180 -1.113 -0.240 RESID 58 (T): -1.197 ----- -0.935 -1.365 -0.352 -0.286 RESID 59 (V): 3.773 ----- -0.133 2.876 -0.646 -0.264 RESID 60 (G): 2.174 ----- -0.762 -2.283 ----- 0.728 RESID 61 (G): 1.022 ----- -1.412 -0.964 ----- -0.047 RESID 62 (H): -2.694 ----- ----- -0.158 0.462 0.668 RESID 63 (Q): -5.437 ----- 1.583 0.290 -1.369 0.382 RESID 64 (A): 0.149 ----- 1.600 0.027 -1.154 0.170 RESID 65 (A): 1.615 ----- 0.262 -0.473 -0.918 -0.006 RESID 66 (M): -2.944 ----- 1.075 -2.346 -2.471 -0.200 RESID 67 (Q): 2.001 ----- -0.306 -0.382 -1.669 -0.041 RESID 68 (M): 0.857 ----- 0.890 0.716 -0.167 -0.190 RESID 69 (L): 3.036 ----- -0.636 0.370 -0.411 -0.223 RESID 70 (K): 0.121 ----- -0.063 -1.187 -1.300 -0.042 RESID 71 (E): 0.704 ----- 0.224 -0.236 -0.931 0.291 RESID 72 (T): 0.783 ----- -0.939 -0.241 -0.363 0.064 RESID 73 (I): 0.237 ----- -0.802 -0.221 -0.895 -0.375 RESID 74 (N): -0.838 ----- 1.203 -0.976 -1.405 -0.371 RESID 75 (E): 1.539 ----- 0.878 -0.145 -0.819 0.051 RESID 76 (E): 1.631 ----- 1.031 -0.806 -2.761 -0.029 RESID 77 (A): 3.201 ----- -0.300 -0.619 -1.580 0.232 RESID 78 (A): -0.928 ----- 1.940 -0.495 -1.508 -0.258 RESID 79 (E): 1.688 ----- 0.391 -0.572 -1.374 0.054 RESID 80 (W): -0.101 ----- 1.984 0.481 -0.680 -0.260 RESID 81 (D): 1.727 ----- 0.007 -0.070 -0.855 0.030 RESID 82 (R): 1.515 ----- -0.005 0.601 -0.441 0.424 RESID 83 (L): 0.189 ----- -1.017 -1.456 -0.848 -0.347 RESID 84 (H): 2.558 ----- ----- -0.161 -2.312 -0.339 RESID 85 (P): ----- ----- 0.225 -0.069 -1.450 ----- RESID 86 (V): -1.814 ----- 0.415 -1.476 -0.624 -0.122 RESID 87 (H): -0.982 ----- ----- 0.059 -2.293 0.269 RESID 88 (A): -1.686 ----- -0.185 -0.435 -0.672 -0.013 RESID 89 (G): 1.571 ----- -1.443 -0.432 ----- 0.821 RESID 90 (P): ----- ----- 0.814 -0.284 -1.205 ----- RESID 91 (I): 4.955 ----- 0.055 -0.458 -0.951 0.262 RESID 92 (A): 0.791 ----- -2.279 -0.579 -1.227 -0.215 RESID 93 (P): ----- ----- 0.988 -0.919 -1.249 ----- RESID 94 (G): 8.070 ----- 0.648 0.201 ----- 0.537 RESID 95 (Q): 0.762 ----- 0.464 -0.507 -2.171 -0.068 RESID 96 (M): 2.032 ----- 0.489 0.795 -1.286 0.180 RESID 97 (R): 1.575 ----- -1.270 -1.735 -1.668 0.203 RESID 98 (E): 0.052 ----- -0.949 -0.729 -0.588 -0.236 RESID 99 (P): ----- ----- 0.520 0.259 ----- ----- RESID 100 (R): 1.064 ----- 0.039 -1.135 -1.563 1.299 RESID 101 (G): 8.558 ----- 0.287 0.324 ----- 2.449 RESID 102 (S): 0.098 ----- 0.421 -0.357 -1.273 0.713 RESID 103 (D): 0.015 ----- 1.925 -0.553 0.210 -0.078 RESID 104 (I): 7.102 ----- -3.753 1.278 -1.695 -0.064 RESID 105 (A): -5.512 ----- -0.178 -1.547 -1.580 -0.641 RESID 106 (G): -3.825 ----- -1.780 -1.104 ----- -0.423 RESID 107 (T): -1.911 ----- 1.150 -1.428 -0.846 0.219 RESID 108 (T): -5.882 ----- -0.980 -0.879 -0.849 -0.509 RESID 109 (S): -4.714 ----- 0.458 -3.325 -0.840 -0.663 RESID 110 (T): -0.878 ----- 0.187 -1.020 0.339 -0.533 RESID 111 (L): -0.502 ----- -0.295 -0.454 -1.195 0.105 RESID 112 (Q): -2.057 ----- 1.343 -0.416 -1.381 -0.766 RESID 113 (E): 1.400 ----- -1.230 -0.785 -0.857 -0.031 RESID 114 (Q): -1.147 ----- -0.201 0.138 -1.888 -0.200 RESID 115 (I): -1.197 ----- 1.093 1.454 0.629 -0.063 RESID 116 (G): 2.943 ----- 0.730 -0.224 ----- -0.093 RESID 117 (W): 1.031 ----- 0.314 2.800 -2.545 0.421 RESID 118 (M): -1.125 ----- -0.012 1.345 1.245 0.065 RESID 119 (T): -3.813 ----- -0.892 -1.031 0.110 0.041 RESID 120 (H): -0.147 ----- ----- -0.214 -2.855 -0.592 RESID 121 (N): 0.391 ----- -0.642 -1.332 1.222 -0.082 RESID 123 (P): ----- ----- 1.179 0.905 -0.404 ----- RESID 124 (I): 0.743 ----- 1.494 1.471 -0.862 -0.478 RESID 125 (P): ----- ----- -1.206 0.199 -1.756 ----- RESID 126 (V): -0.841 ----- -0.368 -0.250 -1.064 0.826 RESID 127 (G): -2.038 ----- -0.792 -0.502 ----- -0.579 RESID 128 (E): -0.519 ----- 0.594 -1.325 -1.026 -0.037 RESID 129 (I): 1.152 ----- -1.109 -0.241 -0.594 -0.039 RESID 130 (Y): -2.215 ----- 1.224 -3.918 -1.881 -0.431 RESID 131 (K): -2.708 ----- -0.920 0.135 -1.210 0.120 RESID 132 (R): -1.876 ----- 0.382 0.448 -1.191 -0.380 RESID 133 (W): 3.678 ----- -0.483 -0.685 0.104 0.290 RESID 134 (I): -0.728 ----- -0.032 -0.764 -0.531 0.490 RESID 135 (I): 1.584 ----- 0.383 0.406 -1.117 0.617 RESID 136 (L): 2.013 ----- 1.827 0.353 -1.091 -0.013 RESID 137 (G): 1.531 ----- -0.580 -0.098 ----- 0.115 RESID 138 (L): 0.752 ----- 0.256 -0.242 -0.496 1.075 RESID 139 (N): 0.382 ----- 0.356 -0.197 0.056 0.269 RESID 140 (K): -0.961 ----- -0.161 0.199 -0.790 -0.060 RESID 141 (I): 0.697 ----- 0.254 -0.518 -0.774 -0.181 RESID 142 (V): -0.286 ----- 0.936 -0.556 -0.084 0.080 RESID 143 (R): -0.966 ----- -0.508 -0.635 -1.075 -0.516 RESID 144 (M): 1.125 ----- ----- -1.343 -0.527 0.048 RESID 150 (I): ----- ----- -1.863 -7.639 ----- ----- RESID 151 (L): 0.983 ----- 1.507 0.365 -1.873 0.106 RESID 152 (D): -0.158 ----- ----- 0.701 -3.838 0.051 RESID 154 (R): ----- ----- 0.380 -0.607 -1.595 ----- RESID 155 (Q): 1.149 ----- 1.778 -0.561 -3.167 -0.012 RESID 156 (G): 4.264 ----- -1.566 1.567 ----- 1.264 RESID 157 (P): ----- ----- -0.184 0.562 ----- ----- RESID 158 (K): -0.091 ----- -0.075 -1.536 -1.521 0.482 RESID 159 (E): 4.036 ----- -0.291 -0.433 0.691 -0.617 RESID 160 (P): ----- ----- 0.458 -0.184 -0.570 ----- RESID 161 (F): 2.624 ----- -0.294 0.166 -1.366 0.221 RESID 162 (R): -2.933 ----- -0.589 -0.035 -0.540 0.640 RESID 163 (D): 0.171 ----- 0.282 -0.024 -1.384 -0.766 RESID 164 (Y): 2.976 ----- -1.067 -2.317 -0.729 -0.139 RESID 165 (V): 1.231 ----- -0.060 -0.832 -0.280 0.294 RESID 166 (D): -0.604 ----- 0.264 -0.072 -0.299 -0.266 RESID 167 (R): 0.012 ----- 0.323 0.350 -0.883 -0.091 RESID 168 (F): 2.792 ----- ----- 0.385 ----- 0.353 RESID 193 (N): ----- ----- 1.042 0.123 -1.736 ----- RESID 194 (A): 2.528 ----- -0.818 -0.527 -2.044 -0.358 RESID 195 (N): 0.710 ----- -2.335 -1.163 -2.270 0.857 RESID 196 (P): ----- ----- 1.333 0.016 -0.640 ----- RESID 197 (D): -0.644 ----- 0.426 0.419 0.030 -0.824 RESID 198 (C): -2.956 ----- 0.369 1.432 -1.169 -0.632 RESID 199 (K): 1.504 ----- -0.368 0.900 -0.836 0.958 RESID 200 (T): -1.658 ----- -0.171 -0.225 -0.292 -0.069 RESID 201 (I): 1.923 ----- 0.166 -0.182 -0.602 -0.369 RESID 202 (L): -1.614 ----- 1.418 -0.510 -0.639 -0.083 RESID 203 (K): 0.662 ----- 1.257 0.351 -1.832 -0.066 RESID 204 (A): -0.467 ----- 1.238 1.177 -1.861 -0.307 RESID 205 (L): -1.506 ----- 0.868 1.596 -1.381 0.117 RESID 206 (G): -2.416 ----- -3.119 -0.445 ----- -1.041 RESID 207 (P): ----- ----- 0.615 -0.908 -1.156 ----- RESID 208 (G): 3.485 ----- 0.646 0.736 ----- 0.602 RESID 209 (A): 0.159 ----- 0.375 -0.661 -0.439 -0.566 RESID 210 (T): -1.479 ----- -0.248 -0.694 0.787 0.611 RESID 211 (L): -0.137 ----- -0.007 -0.870 -0.998 -0.042 RESID 212 (E): -1.378 ----- 0.721 -0.103 -1.113 -0.209 RESID 213 (E): 0.911 ----- 1.368 -0.085 -0.592 0.128 RESID 214 (M): 1.693 ----- -1.223 1.864 0.750 -0.067 RESID 215 (M): -2.549 ----- 1.408 0.179 -0.332 0.207 RESID 216 (T): 2.452 ----- -0.309 -0.570 -0.659 0.265 RESID 217 (A): -1.373 ----- 0.959 -0.060 -0.525 -0.346 RESID 218 (C): -4.419 ----- 1.550 1.716 0.098 -0.388 RESID 219 (Q): 0.711 ----- -0.056 0.290 -1.255 0.018 RESID 220 (G): -4.441 ----- 0.589 -0.548 ----- -0.189 DATA CS_STAT_INFO N RMS: 2.457 ppm Count: 168 Average Difference: -0.040 +/- 2.464 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.993 ppm Count: 179 Average Difference: -0.044 +/- 0.995 ppm DATA CS_STAT_INFO CA RMS: 1.130 ppm Count: 188 Average Difference: 0.302 +/- 1.092 ppm DATA CS_STAT_INFO CB RMS: 1.273 ppm Count: 164 Average Difference: 0.932 +/- 0.870 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 168 Average Difference: -0.016 +/- 0.456 ppm ############################################################################ For conformer 83: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 117.381 4.416 RESID 2 (I): C 175.076 175.076 174.805 0.271 RESID 2 (I): CA 60.065 60.065 59.864 0.201 RESID 2 (I): CB 36.922 36.922 41.018 -4.096 RESID 2 (I): H 8.833 8.833 8.059 0.774 RESID 3 (V): N 123.386 123.386 123.763 -0.377 RESID 3 (V): C 173.600 173.600 174.023 -0.423 RESID 3 (V): CA 58.889 58.889 60.232 -1.343 RESID 3 (V): CB 34.329 34.329 36.608 -2.279 RESID 3 (V): H 8.866 8.866 8.959 -0.093 RESID 4 (Q): N 122.509 122.509 122.431 0.078 RESID 4 (Q): C 176.878 176.878 175.778 1.100 RESID 4 (Q): CA 54.598 54.598 54.322 0.276 RESID 4 (Q): CB 29.830 29.830 30.625 -0.795 RESID 4 (Q): H 8.295 8.295 8.406 -0.111 RESID 5 (N): N 124.919 124.919 123.766 1.153 RESID 5 (N): C 177.265 177.265 177.123 0.142 RESID 5 (N): CA 50.735 50.735 53.542 -2.807 RESID 5 (N): CB 38.044 38.044 39.150 -1.106 RESID 5 (N): H 8.826 8.826 8.934 -0.108 RESID 6 (L): N 119.054 119.054 122.076 -3.022 RESID 6 (L): C 178.117 178.117 177.139 0.978 RESID 6 (L): CA 57.091 57.091 57.367 -0.276 RESID 6 (L): CB 40.486 40.486 41.714 -1.228 RESID 6 (L): H 8.122 8.122 8.664 -0.542 RESID 7 (Q): N 116.418 116.418 117.164 -0.746 RESID 7 (Q): C 176.219 176.219 176.506 -0.287 RESID 7 (Q): CA 55.744 55.744 55.558 0.186 RESID 7 (Q): CB 27.704 27.704 28.135 -0.431 RESID 7 (Q): H 7.508 7.508 7.847 -0.339 RESID 8 (G): N 108.195 108.195 107.502 0.693 RESID 8 (G): C 174.173 174.173 173.917 0.256 RESID 8 (G): CA 44.989 44.989 45.125 -0.136 RESID 8 (G): H 8.030 8.030 7.679 0.351 RESID 9 (Q): N 120.479 120.479 118.940 1.539 RESID 9 (Q): C 175.131 175.131 175.335 -0.204 RESID 9 (Q): CA 53.889 53.889 55.309 -1.420 RESID 9 (Q): CB 28.735 28.735 29.313 -0.578 RESID 9 (Q): H 7.856 7.856 7.970 -0.114 RESID 10 (M): N 121.290 121.290 122.800 -1.510 RESID 10 (M): C 175.928 175.928 176.047 -0.119 RESID 10 (M): CA 53.759 53.759 54.771 -1.012 RESID 10 (M): CB 30.347 30.347 31.953 -1.606 RESID 10 (M): H 8.403 8.403 8.629 -0.226 RESID 11 (V): N 120.364 120.364 123.797 -3.433 RESID 11 (V): C 174.208 174.208 174.513 -0.305 RESID 11 (V): CA 59.235 59.235 59.403 -0.168 RESID 11 (V): CB 34.606 34.606 35.909 -1.303 RESID 11 (V): H 9.036 9.036 8.980 0.056 RESID 12 (H): N 121.877 121.877 119.699 2.178 RESID 12 (H): CA 56.827 56.827 53.996 2.831 RESID 12 (H): CB 31.713 31.713 29.934 1.779 RESID 12 (H): H 8.642 8.642 7.559 1.083 RESID 13 (Q): N 126.102 126.102 124.628 1.474 RESID 13 (Q): C 173.703 173.703 174.365 -0.662 RESID 13 (Q): CA 53.626 53.626 54.435 -0.809 RESID 13 (Q): CB 31.524 31.524 30.713 0.811 RESID 13 (Q): H 7.905 7.905 8.145 -0.240 RESID 14 (A): N 125.798 125.798 129.135 -3.337 RESID 14 (A): C 178.115 178.115 178.052 0.063 RESID 14 (A): CA 51.739 51.739 52.335 -0.596 RESID 14 (A): CB 18.009 18.009 19.557 -1.548 RESID 14 (A): H 8.248 8.248 8.389 -0.141 RESID 15 (I): N 121.853 121.853 121.878 -0.025 RESID 15 (I): C 174.670 174.670 176.623 -1.953 RESID 15 (I): CA 61.604 61.604 61.613 -0.009 RESID 15 (I): CB 37.613 37.613 37.941 -0.328 RESID 15 (I): H 8.207 8.207 8.463 -0.256 RESID 16 (S): N 123.681 123.681 121.527 2.154 RESID 16 (S): C 174.298 174.298 174.627 -0.329 RESID 16 (S): CA 55.823 55.823 56.819 -0.996 RESID 16 (S): CB 63.057 63.057 63.986 -0.930 RESID 16 (S): H 8.391 8.391 8.261 0.130 RESID 17 (P): C 178.827 178.827 178.046 0.781 RESID 17 (P): CA 65.038 65.038 65.200 -0.162 RESID 17 (P): CB 31.142 31.142 31.833 -0.691 RESID 18 (R): N 116.467 116.467 116.372 0.095 RESID 18 (R): C 179.351 179.351 178.347 1.004 RESID 18 (R): CA 58.853 58.853 60.303 -1.450 RESID 18 (R): CB 28.926 28.926 29.959 -1.034 RESID 18 (R): H 7.914 7.914 7.735 0.179 RESID 19 (T): N 119.838 119.838 115.583 4.255 RESID 19 (T): C 175.796 175.796 176.379 -0.583 RESID 19 (T): CA 65.919 65.919 65.785 0.134 RESID 19 (T): CB 67.762 67.762 68.295 -0.533 RESID 19 (T): H 7.620 7.620 7.348 0.272 RESID 20 (L): N 121.383 121.383 122.949 -1.566 RESID 20 (L): C 178.591 178.591 179.621 -1.030 RESID 20 (L): CA 57.802 57.802 58.172 -0.370 RESID 20 (L): CB 40.426 40.426 41.643 -1.217 RESID 20 (L): H 7.963 7.963 8.565 -0.602 RESID 21 (N): N 116.284 116.284 117.573 -1.289 RESID 21 (N): C 177.526 177.526 177.713 -0.187 RESID 21 (N): CA 55.679 55.679 56.008 -0.328 RESID 21 (N): CB 37.657 37.657 37.814 -0.157 RESID 21 (N): H 8.518 8.518 8.334 0.184 RESID 22 (A): N 122.464 122.464 123.671 -1.207 RESID 22 (A): CA 54.486 54.486 55.178 -0.692 RESID 22 (A): CB 17.409 17.409 18.180 -0.771 RESID 22 (A): H 7.686 7.686 8.019 -0.333 RESID 23 (W): C 175.906 175.906 178.123 -2.217 RESID 23 (W): CA 58.118 58.118 60.047 -1.929 RESID 24 (V): N 118.364 118.364 119.506 -1.142 RESID 24 (V): C 178.306 178.306 177.557 0.749 RESID 24 (V): CA 66.121 66.121 65.942 0.179 RESID 24 (V): CB 30.675 30.675 31.902 -1.228 RESID 24 (V): H 8.211 8.211 8.190 0.021 RESID 25 (K): N 118.058 118.058 120.392 -2.334 RESID 25 (K): C 178.704 178.704 178.788 -0.084 RESID 25 (K): CA 58.386 58.386 59.546 -1.160 RESID 25 (K): CB 30.792 30.792 32.390 -1.598 RESID 25 (K): H 7.664 7.664 7.533 0.131 RESID 26 (V): C 177.469 177.469 177.781 -0.312 RESID 26 (V): CA 65.601 65.601 66.684 -1.083 RESID 27 (V): N 120.450 120.450 119.133 1.317 RESID 27 (V): C 179.017 179.017 177.890 1.127 RESID 27 (V): CA 65.332 65.332 66.163 -0.831 RESID 27 (V): H 7.267 7.267 7.410 -0.143 RESID 28 (E): N 120.013 120.013 118.885 1.128 RESID 28 (E): C 178.548 178.548 179.108 -0.560 RESID 28 (E): CA 58.829 58.829 59.269 -0.440 RESID 28 (E): CB 28.996 28.996 29.494 -0.498 RESID 28 (E): H 8.152 8.152 7.506 0.646 RESID 29 (E): N 116.341 116.341 118.379 -2.038 RESID 29 (E): C 178.425 178.425 178.398 0.027 RESID 29 (E): CA 58.074 58.074 58.079 -0.005 RESID 29 (E): CB 29.963 29.963 30.211 -0.248 RESID 29 (E): H 8.016 8.016 8.016 0.000 RESID 30 (K): N 115.917 115.917 120.250 -4.333 RESID 30 (K): C 176.723 176.723 175.662 1.061 RESID 30 (K): CA 54.979 54.979 54.409 0.570 RESID 30 (K): CB 31.428 31.428 30.376 1.052 RESID 30 (K): H 8.305 8.305 8.292 0.013 RESID 31 (A): N 123.568 123.568 123.105 0.463 RESID 31 (A): C 174.002 174.002 176.942 -2.940 RESID 31 (A): CA 52.659 52.659 54.468 -1.809 RESID 31 (A): CB 16.561 16.561 18.654 -2.093 RESID 31 (A): H 7.776 7.776 7.291 0.485 RESID 32 (F): N 113.734 113.734 117.258 -3.524 RESID 32 (F): C 174.655 174.655 174.531 0.124 RESID 32 (F): CA 57.609 57.609 56.034 1.575 RESID 32 (F): CB 36.684 36.684 38.216 -1.532 RESID 32 (F): H 7.165 7.165 8.209 -1.044 RESID 33 (S): N 114.771 114.771 118.925 -4.154 RESID 33 (S): C 173.330 173.330 174.193 -0.863 RESID 33 (S): CA 56.575 56.575 58.006 -1.431 RESID 33 (S): CB 62.710 62.710 63.150 -0.440 RESID 33 (S): H 7.103 7.103 7.602 -0.499 RESID 34 (P): C 178.587 178.587 178.219 0.368 RESID 34 (P): CA 65.758 65.758 65.275 0.483 RESID 34 (P): CB 30.853 30.853 31.724 -0.871 RESID 35 (E): N 116.146 116.146 115.374 0.772 RESID 35 (E): C 177.344 177.344 178.663 -1.319 RESID 35 (E): CA 58.325 58.325 58.979 -0.654 RESID 35 (E): CB 28.896 28.896 28.600 0.296 RESID 35 (E): H 8.524 8.524 8.811 -0.287 RESID 36 (V): N 117.234 117.234 120.056 -2.822 RESID 36 (V): C 176.812 176.812 177.762 -0.950 RESID 36 (V): CA 64.662 64.662 66.317 -1.655 RESID 36 (V): CB 30.815 30.815 31.503 -0.688 RESID 36 (V): H 8.182 8.182 7.978 0.204 RESID 37 (I): N 119.576 119.576 120.317 -0.741 RESID 37 (I): C 175.364 175.364 174.890 0.474 RESID 37 (I): CA 67.294 67.294 67.236 0.058 RESID 37 (I): CB 34.073 34.073 35.544 -1.471 RESID 37 (I): H 7.438 7.438 7.534 -0.096 RESID 38 (P): C 180.208 180.208 178.859 1.349 RESID 38 (P): CA 64.949 64.949 66.036 -1.087 RESID 38 (P): CB 29.647 29.647 31.407 -1.760 RESID 39 (M): N 116.366 116.366 117.195 -0.829 RESID 39 (M): C 177.328 177.328 178.422 -1.094 RESID 39 (M): CA 57.774 57.774 57.783 -0.009 RESID 39 (M): CB 31.107 31.107 31.844 -0.737 RESID 39 (M): H 7.018 7.018 7.609 -0.591 RESID 40 (F): N 120.980 120.980 121.087 -0.107 RESID 40 (F): C 178.739 178.739 177.449 1.290 RESID 40 (F): CA 61.458 61.458 61.475 -0.017 RESID 40 (F): CB 37.615 37.615 38.937 -1.322 RESID 40 (F): H 8.748 8.748 8.952 -0.204 RESID 41 (S): N 114.837 114.837 114.955 -0.118 RESID 41 (S): C 175.784 175.784 176.586 -0.802 RESID 41 (S): CA 61.979 61.979 61.196 0.783 RESID 41 (S): H 8.327 8.327 8.055 0.272 RESID 42 (A): N 122.409 122.409 124.069 -1.660 RESID 42 (A): C 180.423 180.423 180.327 0.096 RESID 42 (A): CA 54.191 54.191 54.704 -0.513 RESID 42 (A): CB 17.418 17.418 18.546 -1.128 RESID 42 (A): H 7.703 7.703 7.545 0.158 RESID 43 (L): C 176.663 176.663 178.437 -1.774 RESID 43 (L): CA 55.701 55.701 56.965 -1.264 RESID 44 (S): N 109.630 109.630 112.444 -2.814 RESID 44 (S): C 174.789 174.789 173.821 0.968 RESID 44 (S): CA 57.060 57.060 58.004 -0.944 RESID 44 (S): CB 62.801 62.801 62.534 0.267 RESID 44 (S): H 7.083 7.083 7.527 -0.444 RESID 45 (E): N 125.573 125.573 121.505 4.068 RESID 45 (E): C 178.209 178.209 177.064 1.145 RESID 45 (E): CA 57.828 57.828 57.596 0.232 RESID 45 (E): CB 28.286 28.286 29.541 -1.255 RESID 45 (E): H 7.005 7.005 7.051 -0.046 RESID 46 (G): N 115.883 115.883 111.267 4.616 RESID 46 (G): C 174.335 174.335 174.279 0.056 RESID 46 (G): CA 45.438 45.438 44.928 0.510 RESID 46 (G): H 9.218 9.218 8.444 0.774 RESID 47 (A): N 120.289 120.289 124.780 -4.491 RESID 47 (A): C 178.457 178.457 177.056 1.401 RESID 47 (A): CA 52.699 52.699 52.062 0.637 RESID 47 (A): CB 19.300 19.300 19.523 -0.223 RESID 47 (A): H 7.425 7.425 7.462 -0.037 RESID 48 (T): N 109.456 109.456 116.266 -6.810 RESID 48 (T): C 174.625 174.625 174.507 0.118 RESID 48 (T): CA 59.497 59.497 60.263 -0.766 RESID 48 (T): CB 68.913 68.913 68.370 0.543 RESID 48 (T): H 8.714 8.714 8.113 0.601 RESID 49 (P): C 176.943 176.943 178.574 -1.631 RESID 49 (P): CA 66.751 66.751 66.329 0.422 RESID 49 (P): CB 29.736 29.736 31.576 -1.840 RESID 50 (Q): N 116.430 116.430 116.545 -0.115 RESID 50 (Q): C 178.919 178.919 178.124 0.795 RESID 50 (Q): CA 59.693 59.693 59.254 0.439 RESID 50 (Q): CB 28.084 28.084 27.911 0.173 RESID 50 (Q): H 8.343 8.343 8.487 -0.144 RESID 51 (D): N 120.777 120.777 120.466 0.311 RESID 51 (D): C 178.224 178.224 179.057 -0.833 RESID 51 (D): CA 57.243 57.243 57.257 -0.014 RESID 51 (D): CB 40.659 40.659 40.401 0.258 RESID 51 (D): H 7.911 7.911 7.632 0.279 RESID 52 (L): N 120.348 120.348 119.626 0.722 RESID 52 (L): C 178.982 178.982 179.101 -0.119 RESID 52 (L): CA 57.719 57.719 58.315 -0.596 RESID 52 (L): CB 39.370 39.370 41.799 -2.429 RESID 52 (L): H 8.047 8.047 8.262 -0.215 RESID 53 (N): N 118.184 118.184 117.702 0.482 RESID 53 (N): C 178.149 178.149 177.603 0.546 RESID 53 (N): CA 56.040 56.040 56.597 -0.557 RESID 53 (N): CB 36.716 36.716 38.461 -1.745 RESID 53 (N): H 8.598 8.598 8.400 0.198 RESID 54 (T): N 120.221 120.221 118.471 1.750 RESID 54 (T): C 177.093 177.093 176.467 0.626 RESID 54 (T): CA 66.747 66.747 66.778 -0.031 RESID 54 (T): CB 67.605 67.605 68.631 -1.026 RESID 54 (T): H 8.376 8.376 8.057 0.319 RESID 55 (M): N 120.351 120.351 119.538 0.813 RESID 55 (M): C 179.471 179.471 178.814 0.657 RESID 55 (M): CA 59.922 59.922 57.175 2.747 RESID 55 (M): CB 32.091 32.091 31.497 0.594 RESID 55 (M): H 7.899 7.899 8.002 -0.103 RESID 56 (L): N 121.056 121.056 120.264 0.792 RESID 56 (L): C 178.977 178.977 179.562 -0.585 RESID 56 (L): CA 57.792 57.792 58.141 -0.349 RESID 56 (L): CB 40.223 40.223 41.516 -1.293 RESID 56 (L): H 8.531 8.531 8.033 0.498 RESID 57 (N): N 116.462 116.462 118.020 -1.558 RESID 57 (N): C 177.102 177.102 177.936 -0.834 RESID 57 (N): CA 54.773 54.773 56.426 -1.653 RESID 57 (N): CB 37.592 37.592 38.624 -1.032 RESID 57 (N): H 8.376 8.376 8.558 -0.182 RESID 58 (T): N 111.759 111.759 115.678 -3.919 RESID 58 (T): C 174.958 174.958 175.347 -0.389 RESID 58 (T): CA 63.640 63.640 65.611 -1.971 RESID 58 (T): CB 69.069 69.069 69.199 -0.130 RESID 58 (T): H 7.485 7.485 7.803 -0.318 RESID 59 (V): N 120.111 120.111 113.984 6.127 RESID 59 (V): C 175.994 175.994 177.160 -1.166 RESID 59 (V): CA 62.564 62.564 60.711 1.853 RESID 59 (V): CB 30.523 30.523 31.475 -0.952 RESID 59 (V): H 7.304 7.304 7.436 -0.132 RESID 60 (G): N 113.268 113.268 111.021 2.247 RESID 60 (G): C 174.472 174.472 175.236 -0.764 RESID 60 (G): CA 44.892 44.892 47.306 -2.414 RESID 60 (G): H 8.192 8.192 7.500 0.692 RESID 61 (G): N 108.982 108.982 108.467 0.515 RESID 61 (G): C 173.931 173.931 175.365 -1.434 RESID 61 (G): CA 44.891 44.891 45.994 -1.103 RESID 61 (G): H 8.208 8.208 8.373 -0.165 RESID 62 (H): N 119.366 119.366 122.193 -2.827 RESID 62 (H): CA 55.375 55.375 56.061 -0.686 RESID 62 (H): CB 28.338 28.338 27.787 0.551 RESID 62 (H): H 8.250 8.250 7.782 0.468 RESID 63 (Q): N 120.109 120.109 125.020 -4.911 RESID 63 (Q): C 178.616 178.616 177.555 1.061 RESID 63 (Q): CA 60.120 60.120 59.699 0.421 RESID 63 (Q): CB 27.520 27.520 28.955 -1.435 RESID 63 (Q): H 8.314 8.314 7.955 0.359 RESID 64 (A): N 122.074 122.074 121.802 0.272 RESID 64 (A): C 180.645 180.645 179.223 1.422 RESID 64 (A): CA 54.781 54.781 54.895 -0.114 RESID 64 (A): CB 16.830 16.830 18.093 -1.263 RESID 64 (A): H 8.641 8.641 8.465 0.176 RESID 65 (A): N 122.037 122.037 121.721 0.316 RESID 65 (A): C 179.165 179.165 179.223 -0.058 RESID 65 (A): CA 54.300 54.300 54.998 -0.698 RESID 65 (A): CB 17.403 17.403 18.569 -1.166 RESID 65 (A): H 7.947 7.947 8.269 -0.322 RESID 66 (M): N 115.905 115.905 119.048 -3.143 RESID 66 (M): C 179.427 179.427 178.119 1.308 RESID 66 (M): CA 56.210 56.210 58.195 -1.985 RESID 66 (M): CB 29.680 29.680 31.966 -2.286 RESID 66 (M): H 8.328 8.328 8.487 -0.159 RESID 67 (Q): N 120.620 120.620 119.448 1.172 RESID 67 (Q): C 178.381 178.381 178.401 -0.020 RESID 67 (Q): CA 58.494 58.494 59.185 -0.691 RESID 67 (Q): CB 26.902 26.902 28.644 -1.742 RESID 67 (Q): H 8.177 8.177 8.170 0.007 RESID 68 (M): N 119.708 119.708 118.359 1.349 RESID 68 (M): C 179.669 179.669 179.088 0.581 RESID 68 (M): CA 58.422 58.422 57.486 0.936 RESID 68 (M): CB 31.717 31.717 31.994 -0.277 RESID 68 (M): H 7.565 7.565 7.731 -0.166 RESID 69 (L): N 123.233 123.233 120.086 3.147 RESID 69 (L): C 178.454 178.454 178.923 -0.469 RESID 69 (L): CA 58.509 58.509 58.046 0.463 RESID 69 (L): CB 40.712 40.712 41.133 -0.421 RESID 69 (L): H 8.292 8.292 8.490 -0.198 RESID 70 (K): N 119.545 119.545 120.409 -0.864 RESID 70 (K): C 178.891 178.891 178.718 0.173 RESID 70 (K): CA 59.369 59.369 60.353 -0.984 RESID 70 (K): CB 30.800 30.800 32.326 -1.526 RESID 70 (K): H 8.309 8.309 8.389 -0.080 RESID 71 (E): N 119.052 119.052 118.032 1.020 RESID 71 (E): C 179.463 179.463 179.372 0.091 RESID 71 (E): CA 59.085 59.085 59.438 -0.353 RESID 71 (E): CB 28.395 28.395 29.535 -1.140 RESID 71 (E): H 8.167 8.167 7.968 0.199 RESID 72 (T): N 117.959 117.959 117.162 0.797 RESID 72 (T): C 175.916 175.916 176.530 -0.614 RESID 72 (T): CA 66.929 66.929 67.202 -0.273 RESID 72 (T): CB 68.245 68.245 68.763 -0.518 RESID 72 (T): H 7.798 7.798 7.708 0.090 RESID 73 (I): N 122.304 122.304 122.199 0.105 RESID 73 (I): C 176.862 176.862 177.557 -0.695 RESID 73 (I): CA 65.578 65.578 65.829 -0.251 RESID 73 (I): CB 37.005 37.005 37.738 -0.733 RESID 73 (I): H 8.264 8.264 8.635 -0.371 RESID 74 (N): N 116.969 116.969 118.456 -1.487 RESID 74 (N): C 178.642 178.642 177.175 1.467 RESID 74 (N): CA 55.608 55.608 56.967 -1.359 RESID 74 (N): CB 36.993 36.993 38.563 -1.570 RESID 74 (N): H 8.168 8.168 8.525 -0.357 RESID 75 (E): N 122.119 122.119 120.656 1.463 RESID 75 (E): C 179.549 179.549 178.756 0.793 RESID 75 (E): CA 58.922 58.922 59.723 -0.801 RESID 75 (E): CB 28.408 28.408 29.632 -1.224 RESID 75 (E): H 7.917 7.917 7.896 0.021 RESID 76 (E): N 120.864 120.864 119.101 1.763 RESID 76 (E): C 179.419 179.419 178.579 0.840 RESID 76 (E): CA 57.666 57.666 58.352 -0.686 RESID 76 (E): CB 26.090 26.090 28.423 -2.333 RESID 76 (E): H 8.093 8.093 8.125 -0.032 RESID 77 (A): N 124.313 124.313 121.518 2.795 RESID 77 (A): C 178.886 178.886 179.205 -0.319 RESID 77 (A): CA 54.409 54.409 54.951 -0.542 RESID 77 (A): CB 16.646 16.646 18.145 -1.499 RESID 77 (A): H 8.252 8.252 8.025 0.227 RESID 78 (A): N 119.677 119.677 121.125 -1.448 RESID 78 (A): C 181.363 181.363 179.525 1.838 RESID 78 (A): CA 54.216 54.216 54.605 -0.389 RESID 78 (A): CB 16.780 16.780 18.438 -1.658 RESID 78 (A): H 7.448 7.448 7.714 -0.266 RESID 79 (E): N 121.439 121.439 119.664 1.775 RESID 79 (E): C 178.435 178.435 178.592 -0.157 RESID 79 (E): CA 58.108 58.108 58.955 -0.847 RESID 79 (E): CB 28.086 28.086 29.732 -1.646 RESID 79 (E): H 7.703 7.703 7.614 0.089 RESID 80 (W): N 121.542 121.542 120.946 0.596 RESID 80 (W): C 179.638 179.638 178.530 1.108 RESID 80 (W): CA 61.332 61.332 60.507 0.826 RESID 80 (W): CB 28.839 28.839 29.750 -0.911 RESID 80 (W): H 8.403 8.403 8.816 -0.413 RESID 81 (D): N 120.032 120.032 116.867 3.165 RESID 81 (D): C 178.560 178.560 178.581 -0.021 RESID 81 (D): CA 57.136 57.136 57.179 -0.043 RESID 81 (D): CB 38.998 38.998 39.726 -0.728 RESID 81 (D): H 8.160 8.160 8.178 -0.018 RESID 82 (R): N 121.010 121.010 119.583 1.427 RESID 82 (R): C 178.218 178.218 178.373 -0.155 RESID 82 (R): CA 58.773 58.773 58.652 0.121 RESID 82 (R): CB 29.634 29.634 30.327 -0.693 RESID 82 (R): H 7.773 7.773 7.359 0.414 RESID 83 (L): N 117.073 117.073 118.346 -1.273 RESID 83 (L): C 176.303 176.303 177.212 -0.909 RESID 83 (L): CA 54.728 54.728 56.575 -1.847 RESID 83 (L): CB 41.595 41.595 42.272 -0.677 RESID 83 (L): H 7.524 7.524 7.756 -0.232 RESID 84 (H): N 117.332 117.332 114.949 2.383 RESID 84 (H): CA 52.667 52.667 52.492 0.175 RESID 84 (H): CB 26.492 26.492 29.593 -3.101 RESID 84 (H): H 7.605 7.605 8.017 -0.412 RESID 85 (P): C 177.121 177.121 176.726 0.395 RESID 85 (P): CA 62.693 62.693 62.779 -0.086 RESID 85 (P): CB 30.970 30.970 32.462 -1.492 RESID 86 (V): N 121.026 121.026 123.049 -2.023 RESID 86 (V): C 176.285 176.285 176.687 -0.402 RESID 86 (V): CA 61.702 61.702 63.549 -1.847 RESID 86 (V): CB 31.980 31.980 32.459 -0.479 RESID 86 (V): H 8.128 8.128 8.335 -0.207 RESID 87 (H): N 125.331 125.331 124.833 0.498 RESID 87 (H): CA 55.413 55.413 55.343 0.070 RESID 87 (H): CB 29.192 29.192 31.130 -1.938 RESID 87 (H): H 8.764 8.764 8.623 0.141 RESID 88 (A): N 127.669 127.669 129.359 -1.690 RESID 88 (A): C 177.486 177.486 178.120 -0.634 RESID 88 (A): CA 51.838 51.838 52.257 -0.419 RESID 88 (A): CB 18.382 18.382 19.031 -0.649 RESID 88 (A): H 8.390 8.390 8.405 -0.015 RESID 89 (G): N 109.329 109.329 108.737 0.592 RESID 89 (G): C 171.236 171.236 172.650 -1.414 RESID 89 (G): CA 43.948 43.948 43.991 -0.043 RESID 89 (G): H 7.941 7.941 7.117 0.824 RESID 90 (P): C 176.958 176.958 176.129 0.829 RESID 90 (P): CA 62.511 62.511 62.671 -0.160 RESID 90 (P): CB 31.228 31.228 32.462 -1.234 RESID 91 (I): N 122.182 122.182 121.449 0.733 RESID 91 (I): C 175.783 175.783 176.385 -0.602 RESID 91 (I): CA 59.715 59.715 59.451 0.264 RESID 91 (I): CB 37.690 37.690 37.331 0.359 RESID 91 (I): H 8.241 8.241 8.186 0.055 RESID 92 (A): N 130.752 130.752 130.670 0.082 RESID 92 (A): C 175.049 175.049 176.945 -1.896 RESID 92 (A): CA 50.053 50.053 50.902 -0.849 RESID 92 (A): CB 17.025 17.025 18.485 -1.460 RESID 92 (A): H 8.263 8.263 8.383 -0.120 RESID 93 (P): C 178.175 178.175 177.175 1.000 RESID 93 (P): CA 63.531 63.531 64.471 -0.939 RESID 93 (P): CB 30.598 30.598 31.847 -1.249 RESID 94 (G): N 112.274 112.274 103.656 8.618 RESID 94 (G): C 174.269 174.269 173.711 0.558 RESID 94 (G): CA 44.950 44.950 44.889 0.061 RESID 94 (G): H 8.613 8.613 8.129 0.484 RESID 95 (Q): N 120.049 120.049 118.823 1.226 RESID 95 (Q): C 175.195 175.195 175.217 -0.022 RESID 95 (Q): CA 54.181 54.181 54.198 -0.017 RESID 95 (Q): CB 28.964 28.964 31.690 -2.726 RESID 95 (Q): H 7.788 7.788 7.889 -0.101 RESID 96 (M): N 121.542 121.542 119.375 2.167 RESID 96 (M): C 176.075 176.075 175.884 0.191 RESID 96 (M): CA 54.302 54.302 54.226 0.076 RESID 96 (M): CB 33.487 33.487 34.445 -0.958 RESID 96 (M): H 8.414 8.414 8.375 0.039 RESID 97 (R): N 123.895 123.895 124.859 -0.964 RESID 97 (R): C 174.886 174.886 176.212 -1.326 RESID 97 (R): CA 54.851 54.851 56.391 -1.540 RESID 97 (R): CB 29.102 29.102 31.504 -2.402 RESID 97 (R): H 8.668 8.668 8.621 0.047 RESID 98 (E): N 123.454 123.454 125.058 -1.604 RESID 98 (E): C 174.698 174.698 175.102 -0.404 RESID 98 (E): CA 53.934 53.934 54.844 -0.910 RESID 98 (E): CB 28.870 28.870 29.683 -0.813 RESID 98 (E): H 8.640 8.640 8.673 -0.033 RESID 99 (P): C 177.310 177.310 175.981 1.329 RESID 99 (P): CA 62.255 62.255 62.297 -0.042 RESID 100 (R): N 122.249 122.249 120.186 2.063 RESID 100 (R): C 178.541 178.541 177.817 0.724 RESID 100 (R): CA 52.791 52.791 54.198 -1.407 RESID 100 (R): CB 29.651 29.651 32.430 -2.779 RESID 100 (R): H 9.705 9.705 8.506 1.199 RESID 101 (G): N 117.171 117.171 108.632 8.539 RESID 101 (G): C 176.082 176.082 176.136 -0.054 RESID 101 (G): CA 47.978 47.978 47.757 0.221 RESID 101 (G): H 11.576 11.576 9.051 2.525 RESID 102 (S): N 115.107 115.107 115.721 -0.614 RESID 102 (S): C 176.928 176.928 176.283 0.645 RESID 102 (S): CA 60.505 60.505 61.330 -0.825 RESID 102 (S): CB 61.273 61.273 62.419 -1.146 RESID 102 (S): H 9.200 9.200 8.537 0.663 RESID 103 (D): N 123.327 123.327 122.761 0.566 RESID 103 (D): C 179.792 179.792 178.019 1.773 RESID 103 (D): CA 56.436 56.436 57.224 -0.788 RESID 103 (D): CB 40.660 40.660 40.465 0.195 RESID 103 (D): H 7.313 7.313 7.411 -0.098 RESID 104 (I): N 126.089 126.089 119.129 6.960 RESID 104 (I): C 172.708 172.708 176.503 -3.795 RESID 104 (I): CA 65.268 65.268 64.102 1.166 RESID 104 (I): CB 35.733 35.733 37.622 -1.889 RESID 104 (I): H 7.376 7.376 7.547 -0.171 RESID 105 (A): N 112.574 112.574 118.289 -5.715 RESID 105 (A): C 177.245 177.245 177.085 0.160 RESID 105 (A): CA 50.158 50.158 51.612 -1.454 RESID 105 (A): CB 17.583 17.583 19.217 -1.634 RESID 105 (A): H 6.905 6.905 7.599 -0.694 RESID 106 (G): N 102.545 102.545 105.733 -3.188 RESID 106 (G): C 173.806 173.806 175.460 -1.654 RESID 106 (G): CA 44.935 44.935 46.110 -1.175 RESID 106 (G): H 6.901 6.901 7.416 -0.515 RESID 107 (T): N 113.545 113.545 116.254 -2.709 RESID 107 (T): C 176.994 176.994 175.692 1.302 RESID 107 (T): CA 63.491 63.491 65.076 -1.585 RESID 107 (T): CB 68.163 68.163 69.004 -0.841 RESID 107 (T): H 8.167 8.167 7.914 0.253 RESID 108 (T): N 106.587 106.587 114.954 -8.367 RESID 108 (T): C 173.286 173.286 173.322 -0.036 RESID 108 (T): CA 60.644 60.644 61.876 -1.232 RESID 108 (T): CB 68.841 68.841 69.549 -0.708 RESID 108 (T): H 7.078 7.078 7.584 -0.506 RESID 109 (S): N 112.545 112.545 116.174 -3.629 RESID 109 (S): C 174.072 174.072 173.202 0.870 RESID 109 (S): CA 53.759 53.759 56.708 -2.949 RESID 109 (S): CB 65.925 65.925 65.413 0.512 RESID 109 (S): H 7.063 7.063 7.815 -0.752 RESID 110 (T): N 113.000 113.000 117.184 -4.184 RESID 110 (T): C 175.876 175.876 175.144 0.732 RESID 110 (T): CA 59.109 59.109 61.577 -2.468 RESID 110 (T): CB 70.769 70.769 70.210 0.558 RESID 110 (T): H 8.787 8.787 8.720 0.067 RESID 111 (L): N 122.955 122.955 125.414 -2.459 RESID 111 (L): C 178.190 178.190 178.390 -0.200 RESID 111 (L): CA 57.509 57.509 58.055 -0.546 RESID 111 (L): CB 39.984 39.984 41.317 -1.333 RESID 111 (L): H 8.744 8.744 8.476 0.268 RESID 112 (Q): N 116.038 116.038 118.030 -1.992 RESID 112 (Q): C 179.694 179.694 178.104 1.590 RESID 112 (Q): CA 59.104 59.104 59.761 -0.657 RESID 112 (Q): CB 26.831 26.831 27.883 -1.052 RESID 112 (Q): H 8.087 8.087 8.729 -0.642 RESID 113 (E): N 121.141 121.141 119.451 1.690 RESID 113 (E): C 177.739 177.739 178.937 -1.198 RESID 113 (E): CA 58.363 58.363 59.253 -0.890 RESID 113 (E): CB 28.268 28.268 28.899 -0.631 RESID 113 (E): H 7.597 7.597 8.464 -0.867 RESID 114 (Q): N 118.191 118.191 119.396 -1.205 RESID 114 (Q): C 178.242 178.242 178.649 -0.407 RESID 114 (Q): CA 59.584 59.584 59.460 0.124 RESID 114 (Q): CB 26.944 26.944 28.969 -2.025 RESID 114 (Q): H 7.939 7.939 8.166 -0.227 RESID 115 (I): N 118.450 118.450 120.037 -1.587 RESID 115 (I): C 179.560 179.560 178.174 1.386 RESID 115 (I): CA 65.128 65.128 64.968 0.160 RESID 115 (I): CB 37.374 37.374 37.741 -0.367 RESID 115 (I): H 8.568 8.568 8.660 -0.092 RESID 116 (G): N 111.333 111.333 108.234 3.099 RESID 116 (G): C 176.068 176.068 175.583 0.485 RESID 116 (G): CA 46.753 46.753 46.819 -0.066 RESID 116 (G): H 8.096 8.096 8.125 -0.029 RESID 117 (W): N 121.898 121.898 121.054 0.844 RESID 117 (W): C 178.922 178.922 178.207 0.715 RESID 117 (W): CA 61.621 61.621 58.735 2.886 RESID 117 (W): CB 26.857 26.857 29.490 -2.633 RESID 117 (W): H 8.209 8.209 7.821 0.388 RESID 118 (M): N 116.542 116.542 117.914 -1.372 RESID 118 (M): C 177.388 177.388 177.359 0.029 RESID 118 (M): CA 59.236 59.236 57.835 1.401 RESID 118 (M): CB 33.926 33.926 32.587 1.339 RESID 118 (M): H 8.444 8.444 8.392 0.052 RESID 119 (T): N 105.059 105.059 108.522 -3.463 RESID 119 (T): C 173.698 173.698 174.525 -0.827 RESID 119 (T): CA 60.733 60.733 61.777 -1.044 RESID 119 (T): CB 69.513 69.513 69.454 0.059 RESID 119 (T): H 7.846 7.846 7.840 0.006 RESID 120 (H): N 123.771 123.771 123.572 0.199 RESID 120 (H): CA 56.833 56.833 57.057 -0.224 RESID 120 (H): CB 28.064 28.064 31.409 -3.345 RESID 120 (H): H 7.164 7.164 7.618 -0.454 RESID 121 (N): N 119.903 119.903 119.940 -0.037 RESID 121 (N): C 172.676 172.676 173.304 -0.628 RESID 121 (N): CA 48.856 48.856 50.238 -1.382 RESID 121 (N): CB 39.097 39.097 38.432 0.665 RESID 121 (N): H 7.343 7.343 7.276 0.067 RESID 123 (P): C 177.534 177.534 176.063 1.471 RESID 123 (P): CA 63.741 63.741 63.301 0.440 RESID 123 (P): CB 31.775 31.775 32.273 -0.498 RESID 124 (I): N 122.849 122.849 122.083 0.766 RESID 124 (I): C 176.283 176.283 174.812 1.471 RESID 124 (I): CA 58.730 58.730 57.241 1.489 RESID 124 (I): CB 37.233 37.233 38.060 -0.827 RESID 124 (I): H 8.169 8.169 8.642 -0.473 RESID 125 (P): C 176.868 176.868 178.082 -1.214 RESID 125 (P): CA 62.385 62.385 62.252 0.133 RESID 125 (P): CB 27.782 27.782 29.530 -1.748 RESID 126 (V): N 116.294 116.294 117.061 -0.767 RESID 126 (V): C 176.590 176.590 177.111 -0.521 RESID 126 (V): CA 65.363 65.363 65.778 -0.415 RESID 126 (V): CB 29.835 29.835 30.993 -1.158 RESID 126 (V): H 8.970 8.970 8.073 0.897 RESID 127 (G): N 106.447 106.447 108.312 -1.865 RESID 127 (G): C 174.703 174.703 175.411 -0.708 RESID 127 (G): CA 46.749 46.749 47.203 -0.454 RESID 127 (G): H 7.652 7.652 8.488 -0.836 RESID 128 (E): N 121.623 121.623 122.080 -0.457 RESID 128 (E): C 179.564 179.564 178.836 0.728 RESID 128 (E): CA 57.803 57.803 59.016 -1.213 RESID 128 (E): CB 28.431 28.431 29.518 -1.087 RESID 128 (E): H 7.487 7.487 7.609 -0.122 RESID 129 (I): N 121.512 121.512 120.169 1.343 RESID 129 (I): C 176.160 176.160 177.244 -1.084 RESID 129 (I): CA 64.812 64.812 65.051 -0.239 RESID 129 (I): CB 37.048 37.048 37.785 -0.737 RESID 129 (I): H 7.989 7.989 8.017 -0.028 RESID 130 (Y): N 117.173 117.173 119.362 -2.189 RESID 130 (Y): C 178.253 178.253 176.996 1.257 RESID 130 (Y): CA 55.781 55.781 59.670 -3.889 RESID 130 (Y): CB 35.821 35.821 37.703 -1.882 RESID 130 (Y): H 7.165 7.165 7.612 -0.447 RESID 131 (K): N 116.783 116.783 119.446 -2.663 RESID 131 (K): C 177.704 177.704 178.559 -0.855 RESID 131 (K): CA 59.987 59.987 59.736 0.251 RESID 131 (K): CB 31.065 31.065 32.141 -1.076 RESID 131 (K): H 7.893 7.893 7.786 0.107 RESID 132 (R): N 118.109 118.109 119.631 -1.522 RESID 132 (R): C 179.163 179.163 178.749 0.414 RESID 132 (R): CA 59.443 59.443 59.587 -0.144 RESID 132 (R): CB 28.311 28.311 30.067 -1.756 RESID 132 (R): H 7.444 7.444 7.773 -0.329 RESID 133 (W): N 122.208 122.208 118.388 3.820 RESID 133 (W): C 178.412 178.412 178.917 -0.505 RESID 133 (W): CA 57.982 57.982 58.530 -0.548 RESID 133 (W): CB 28.473 28.473 28.403 0.070 RESID 133 (W): H 7.848 7.848 7.500 0.348 RESID 134 (I): N 119.377 119.377 120.077 -0.700 RESID 134 (I): C 178.229 178.229 178.274 -0.045 RESID 134 (I): CA 64.967 64.967 65.739 -0.772 RESID 134 (I): CB 36.899 36.899 37.450 -0.551 RESID 134 (I): H 8.366 8.366 7.856 0.510 RESID 135 (I): N 121.583 121.583 120.015 1.568 RESID 135 (I): C 178.458 178.458 178.085 0.373 RESID 135 (I): CA 65.759 65.759 65.369 0.390 RESID 135 (I): CB 36.560 36.560 37.692 -1.132 RESID 135 (I): H 8.721 8.721 8.114 0.607 RESID 136 (L): N 122.910 122.910 120.911 1.999 RESID 136 (L): C 180.667 180.667 178.830 1.837 RESID 136 (L): CA 58.390 58.390 58.029 0.361 RESID 136 (L): CB 40.278 40.278 41.351 -1.073 RESID 136 (L): H 8.195 8.195 8.205 -0.010 RESID 137 (G): N 108.295 108.295 106.764 1.531 RESID 137 (G): C 175.559 175.559 176.138 -0.579 RESID 137 (G): CA 47.061 47.061 47.160 -0.098 RESID 137 (G): H 8.105 8.105 7.986 0.119 RESID 138 (L): N 123.082 123.082 122.582 0.500 RESID 138 (L): C 178.850 178.850 178.693 0.157 RESID 138 (L): CA 57.568 57.568 57.775 -0.207 RESID 138 (L): CB 40.986 40.986 41.579 -0.593 RESID 138 (L): H 9.333 9.333 8.341 0.992 RESID 139 (N): N 117.938 117.938 117.614 0.324 RESID 139 (N): C 177.742 177.742 177.493 0.249 RESID 139 (N): CA 56.583 56.583 56.363 0.220 RESID 139 (N): CB 38.574 38.574 38.261 0.313 RESID 139 (N): H 8.607 8.607 8.351 0.256 RESID 140 (K): N 119.634 119.634 120.010 -0.376 RESID 140 (K): C 178.941 178.941 179.201 -0.260 RESID 140 (K): CA 59.532 59.532 59.512 0.020 RESID 140 (K): CB 31.590 31.590 32.423 -0.833 RESID 140 (K): H 7.489 7.489 7.587 -0.098 RESID 141 (I): N 120.495 120.495 120.837 -0.342 RESID 141 (I): C 178.242 178.242 177.569 0.673 RESID 141 (I): CA 64.715 64.715 65.362 -0.648 RESID 141 (I): CB 37.361 37.361 38.003 -0.642 RESID 141 (I): H 7.820 7.820 7.934 -0.114 RESID 142 (V): N 118.963 118.963 121.106 -2.143 RESID 142 (V): C 178.837 178.837 177.892 0.945 RESID 142 (V): CA 65.102 65.102 65.965 -0.863 RESID 142 (V): CB 30.802 30.802 31.995 -1.193 RESID 142 (V): H 8.420 8.420 8.239 0.181 RESID 143 (R): N 118.110 118.110 119.800 -1.690 RESID 143 (R): C 177.905 177.905 178.058 -0.153 RESID 143 (R): CA 58.020 58.020 58.781 -0.761 RESID 143 (R): CB 29.103 29.103 30.476 -1.373 RESID 143 (R): H 7.513 7.513 8.063 -0.550 RESID 144 (M): N 118.063 118.063 118.401 -0.338 RESID 144 (M): CA 57.002 57.002 55.735 1.267 RESID 144 (M): CB 31.937 31.937 33.272 -1.335 RESID 144 (M): H 7.708 7.708 7.735 -0.027 RESID 150 (I): C 175.950 175.950 175.999 -0.049 RESID 150 (I): CA 54.937 54.937 62.195 -7.258 RESID 151 (L): N 121.739 121.739 122.842 -1.103 RESID 151 (L): C 179.081 179.081 177.031 2.050 RESID 151 (L): CA 57.887 57.887 57.602 0.285 RESID 151 (L): CB 40.276 40.276 41.870 -1.593 RESID 151 (L): H 8.088 8.088 8.350 -0.262 RESID 152 (D): N 116.919 116.919 113.901 3.018 RESID 152 (D): CA 54.733 54.733 53.095 1.638 RESID 152 (D): CB 37.577 37.577 40.134 -2.557 RESID 152 (D): H 8.280 8.280 8.398 -0.118 RESID 154 (R): C 175.767 175.767 175.194 0.573 RESID 154 (R): CA 53.765 53.765 54.411 -0.646 RESID 154 (R): CB 31.828 31.828 33.440 -1.612 RESID 155 (Q): N 127.597 127.597 126.143 1.454 RESID 155 (Q): C 177.138 177.138 175.289 1.849 RESID 155 (Q): CA 55.402 55.402 55.922 -0.520 RESID 155 (Q): CB 26.369 26.369 29.488 -3.119 RESID 155 (Q): H 7.702 7.702 7.737 -0.035 RESID 156 (G): N 116.971 116.971 112.682 4.289 RESID 156 (G): C 173.487 173.487 175.033 -1.546 RESID 156 (G): CA 44.620 44.620 43.038 1.583 RESID 156 (G): H 9.766 9.766 8.484 1.282 RESID 157 (P): C 177.024 177.024 177.075 -0.051 RESID 157 (P): CA 65.236 65.236 64.650 0.586 RESID 158 (K): N 115.398 115.398 114.317 1.081 RESID 158 (K): C 175.647 175.647 175.869 -0.222 RESID 158 (K): CA 53.552 53.552 55.173 -1.621 RESID 158 (K): CB 31.288 31.288 32.984 -1.696 RESID 158 (K): H 8.449 8.449 7.986 0.463 RESID 159 (E): N 126.015 126.015 122.889 3.126 RESID 159 (E): C 174.613 174.613 174.845 -0.232 RESID 159 (E): CA 53.094 53.094 53.992 -0.898 RESID 159 (E): CB 30.960 30.960 29.927 1.034 RESID 159 (E): H 6.965 6.965 7.552 -0.587 RESID 160 (P): C 177.549 177.549 177.240 0.309 RESID 160 (P): CA 62.981 62.981 63.269 -0.288 RESID 160 (P): CB 31.569 31.569 32.190 -0.621 RESID 161 (F): N 128.330 128.330 125.780 2.550 RESID 161 (F): C 176.802 176.802 177.098 -0.296 RESID 161 (F): CA 62.509 62.509 62.275 0.234 RESID 161 (F): CB 38.425 38.425 39.785 -1.360 RESID 161 (F): H 9.365 9.365 9.142 0.223 RESID 162 (R): N 115.935 115.935 118.898 -2.963 RESID 162 (R): C 177.306 177.306 177.892 -0.586 RESID 162 (R): CA 59.309 59.309 59.313 -0.004 RESID 162 (R): CB 28.973 28.973 29.507 -0.534 RESID 162 (R): H 8.955 8.955 8.312 0.643 RESID 163 (D): N 119.341 119.341 119.198 0.143 RESID 163 (D): C 178.200 178.200 177.900 0.300 RESID 163 (D): CA 56.673 56.673 56.665 0.008 RESID 163 (D): CB 39.404 39.404 40.719 -1.315 RESID 163 (D): H 6.915 6.915 7.688 -0.773 RESID 164 (Y): N 124.517 124.517 121.394 3.123 RESID 164 (Y): C 176.010 176.010 177.148 -1.138 RESID 164 (Y): CA 59.022 59.022 60.947 -1.925 RESID 164 (Y): CB 37.334 37.334 38.245 -0.911 RESID 164 (Y): H 7.449 7.449 7.600 -0.151 RESID 165 (V): N 120.308 120.308 118.745 1.563 RESID 165 (V): C 177.809 177.809 178.072 -0.263 RESID 165 (V): CA 66.119 66.119 66.906 -0.787 RESID 165 (V): CB 30.516 30.516 30.425 0.091 RESID 165 (V): H 8.233 8.233 7.944 0.289 RESID 166 (D): N 118.556 118.556 119.793 -1.237 RESID 166 (D): C 178.967 178.967 178.524 0.443 RESID 166 (D): CA 57.397 57.397 57.493 -0.096 RESID 166 (D): CB 40.402 40.402 40.703 -0.301 RESID 166 (D): H 7.477 7.477 7.791 -0.314 RESID 167 (R): N 119.305 119.305 120.048 -0.743 RESID 167 (R): C 179.130 179.130 178.433 0.697 RESID 167 (R): CA 59.632 59.632 58.440 1.192 RESID 167 (R): CB 29.301 29.301 29.729 -0.428 RESID 167 (R): H 7.763 7.763 7.844 -0.081 RESID 168 (F): N 124.615 124.615 121.214 3.401 RESID 168 (F): CA 61.879 61.879 61.475 0.404 RESID 168 (F): H 8.964 8.964 8.534 0.430 RESID 193 (N): C 175.073 175.073 173.904 1.169 RESID 193 (N): CA 52.412 52.412 52.443 -0.031 RESID 193 (N): CB 37.527 37.527 39.371 -1.844 RESID 194 (A): N 124.930 124.930 122.179 2.751 RESID 194 (A): C 175.707 175.707 176.466 -0.759 RESID 194 (A): CA 51.299 51.299 52.032 -0.733 RESID 194 (A): CB 17.885 17.885 19.883 -1.998 RESID 194 (A): H 7.170 7.170 7.458 -0.288 RESID 195 (N): N 119.594 119.594 118.700 0.894 RESID 195 (N): C 172.979 172.979 175.415 -2.436 RESID 195 (N): CA 50.967 50.967 51.870 -0.903 RESID 195 (N): CB 34.808 34.808 37.216 -2.408 RESID 195 (N): H 8.983 8.983 8.040 0.943 RESID 196 (P): C 178.957 178.957 177.996 0.961 RESID 196 (P): CA 66.313 66.313 66.338 -0.025 RESID 196 (P): CB 31.188 31.188 31.747 -0.559 RESID 197 (D): N 115.874 115.874 117.143 -1.269 RESID 197 (D): C 179.114 179.114 178.753 0.361 RESID 197 (D): CA 56.882 56.882 56.821 0.061 RESID 197 (D): CB 40.320 40.320 40.393 -0.073 RESID 197 (D): H 7.625 7.625 8.615 -0.990 RESID 198 (C): N 116.924 116.924 119.811 -2.887 RESID 198 (C): C 176.465 176.465 176.099 0.366 RESID 198 (C): CA 63.169 63.169 61.465 1.704 RESID 198 (C): CB 27.167 27.167 28.143 -0.976 RESID 198 (C): H 8.464 8.464 9.191 -0.727 RESID 199 (K): N 122.133 122.133 121.000 1.133 RESID 199 (K): C 178.115 178.115 178.541 -0.426 RESID 199 (K): CA 60.964 60.964 60.039 0.925 RESID 199 (K): CB 31.361 31.361 32.252 -0.891 RESID 199 (K): H 9.412 9.412 8.499 0.913 RESID 200 (T): N 113.262 113.262 115.116 -1.854 RESID 200 (T): C 176.415 176.415 176.447 -0.032 RESID 200 (T): CA 66.219 66.219 66.410 -0.191 RESID 200 (T): CB 68.297 68.297 68.577 -0.280 RESID 200 (T): H 7.494 7.494 7.598 -0.104 RESID 201 (I): N 122.732 122.732 120.527 2.205 RESID 201 (I): C 178.415 178.415 178.520 -0.105 RESID 201 (I): CA 63.967 63.967 62.789 1.178 RESID 201 (I): CB 37.242 37.242 37.093 0.149 RESID 201 (I): H 6.728 6.728 7.140 -0.412 RESID 202 (L): N 119.251 119.251 120.888 -1.637 RESID 202 (L): C 180.658 180.658 179.273 1.385 RESID 202 (L): CA 57.064 57.064 57.974 -0.910 RESID 202 (L): CB 40.987 40.987 41.267 -0.280 RESID 202 (L): H 8.385 8.385 8.544 -0.159 RESID 203 (K): N 119.240 119.240 117.490 1.750 RESID 203 (K): C 178.347 178.347 177.245 1.102 RESID 203 (K): CA 58.297 58.297 58.137 0.160 RESID 203 (K): CB 30.704 30.704 32.502 -1.798 RESID 203 (K): H 8.395 8.395 8.446 -0.051 RESID 204 (A): N 120.584 120.584 120.845 -0.261 RESID 204 (A): C 178.811 178.811 177.585 1.226 RESID 204 (A): CA 52.939 52.939 51.857 1.082 RESID 204 (A): CB 17.462 17.462 19.366 -1.905 RESID 204 (A): H 7.115 7.115 7.407 -0.292 RESID 205 (L): N 118.684 118.684 120.137 -1.453 RESID 205 (L): C 178.468 178.468 177.811 0.657 RESID 205 (L): CA 55.890 55.890 54.040 1.850 RESID 205 (L): CB 41.404 41.404 42.812 -1.408 RESID 205 (L): H 7.352 7.352 7.183 0.169 RESID 206 (G): N 104.984 104.984 107.538 -2.554 RESID 206 (G): C 171.732 171.732 174.633 -2.901 RESID 206 (G): CA 43.912 43.912 44.173 -0.261 RESID 206 (G): H 7.381 7.381 8.400 -1.019 RESID 207 (P): C 178.227 178.227 177.667 0.560 RESID 207 (P): CA 63.017 63.017 63.822 -0.805 RESID 207 (P): CB 30.945 30.945 32.034 -1.089 RESID 208 (G): N 110.320 110.320 106.523 3.797 RESID 208 (G): C 174.622 174.622 173.529 1.093 RESID 208 (G): CA 44.911 44.911 44.430 0.481 RESID 208 (G): H 8.686 8.686 8.293 0.393 RESID 209 (A): N 123.707 123.707 125.987 -2.280 RESID 209 (A): C 177.737 177.737 177.679 0.058 RESID 209 (A): CA 52.003 52.003 52.286 -0.283 RESID 209 (A): CB 18.744 18.744 19.397 -0.653 RESID 209 (A): H 7.150 7.150 7.809 -0.659 RESID 210 (T): N 113.619 113.619 115.316 -1.697 RESID 210 (T): C 175.876 175.876 176.222 -0.346 RESID 210 (T): CA 60.024 60.024 60.669 -0.645 RESID 210 (T): CB 70.901 70.901 70.655 0.246 RESID 210 (T): H 8.527 8.527 8.112 0.415 RESID 211 (L): N 122.955 122.955 124.255 -1.300 RESID 211 (L): C 179.156 179.156 179.295 -0.139 RESID 211 (L): CA 57.708 57.708 58.493 -0.785 RESID 211 (L): CB 40.105 40.105 41.553 -1.448 RESID 211 (L): H 8.744 8.744 8.727 0.017 RESID 212 (E): N 117.895 117.895 119.207 -1.312 RESID 212 (E): C 179.562 179.562 178.718 0.844 RESID 212 (E): CA 59.890 59.890 59.745 0.145 RESID 212 (E): CB 28.175 28.175 29.206 -1.031 RESID 212 (E): H 8.475 8.475 8.699 -0.224 RESID 213 (E): N 120.952 120.952 120.021 0.931 RESID 213 (E): C 180.145 180.145 178.830 1.315 RESID 213 (E): CA 58.972 58.972 59.259 -0.287 RESID 213 (E): CB 28.702 28.702 29.500 -0.798 RESID 213 (E): H 7.697 7.697 7.555 0.142 RESID 214 (M): N 120.336 120.336 119.000 1.336 RESID 214 (M): C 177.479 177.479 178.471 -0.992 RESID 214 (M): CA 59.799 59.799 59.664 0.135 RESID 214 (M): CB 32.189 32.189 32.630 -0.441 RESID 214 (M): H 8.425 8.425 8.412 0.013 RESID 215 (M): N 117.288 117.288 119.601 -2.313 RESID 215 (M): C 179.727 179.727 178.213 1.514 RESID 215 (M): CA 58.940 58.940 58.507 0.433 RESID 215 (M): CB 31.779 31.779 32.146 -0.367 RESID 215 (M): H 8.724 8.724 8.386 0.338 RESID 216 (T): N 117.071 117.071 115.705 1.366 RESID 216 (T): C 176.723 176.723 177.160 -0.437 RESID 216 (T): CA 66.075 66.075 66.094 -0.019 RESID 216 (T): CB 68.086 68.086 68.791 -0.705 RESID 216 (T): H 8.249 8.249 7.995 0.254 RESID 217 (A): N 123.326 123.326 124.462 -1.136 RESID 217 (A): C 179.598 179.598 178.434 1.164 RESID 217 (A): CA 54.428 54.428 54.367 0.061 RESID 217 (A): CB 18.026 18.026 18.538 -0.512 RESID 217 (A): H 7.888 7.888 8.061 -0.173 RESID 218 (C): N 111.345 111.345 116.181 -4.836 RESID 218 (C): C 175.569 175.569 174.061 1.508 RESID 218 (C): CA 59.945 59.945 58.003 1.942 RESID 218 (C): CB 27.627 27.627 28.451 -0.824 RESID 218 (C): H 7.323 7.323 7.630 -0.307 RESID 219 (Q): N 122.489 122.489 121.738 0.751 RESID 219 (Q): C 176.515 176.515 176.351 0.164 RESID 219 (Q): CA 57.867 57.867 57.007 0.861 RESID 219 (Q): CB 27.685 27.685 28.270 -0.585 RESID 219 (Q): H 7.449 7.449 7.380 0.069 RESID 220 (G): N 109.961 109.961 113.607 -3.646 RESID 220 (G): C 174.537 174.537 174.008 0.529 RESID 220 (G): CA 44.908 44.908 45.323 -0.415 RESID 220 (G): H 8.537 8.537 8.723 -0.186 N HA C CA CB H RESID 3 (V): -0.377 ----- -0.423 -1.343 -2.279 -0.093 RESID 4 (Q): 0.078 ----- 1.100 0.276 -0.795 -0.111 RESID 5 (N): 1.153 ----- 0.142 -2.807 -1.106 -0.108 RESID 6 (L): -3.022 ----- 0.978 -0.276 -1.228 -0.542 RESID 7 (Q): -0.746 ----- -0.287 0.186 -0.431 -0.339 RESID 8 (G): 0.693 ----- 0.256 -0.136 ----- 0.351 RESID 9 (Q): 1.539 ----- -0.204 -1.420 -0.578 -0.114 RESID 10 (M): -1.510 ----- -0.119 -1.012 -1.606 -0.226 RESID 11 (V): -3.433 ----- -0.305 -0.168 -1.303 0.056 RESID 12 (H): 2.178 ----- ----- 2.831 1.779 1.083 RESID 13 (Q): 1.474 ----- -0.662 -0.809 0.811 -0.240 RESID 14 (A): -3.337 ----- 0.063 -0.596 -1.548 -0.141 RESID 15 (I): -0.025 ----- -1.953 -0.009 -0.328 -0.256 RESID 16 (S): 2.154 ----- -0.329 -0.996 -0.930 0.130 RESID 17 (P): ----- ----- 0.781 -0.162 -0.691 ----- RESID 18 (R): 0.095 ----- 1.004 -1.450 -1.034 0.179 RESID 19 (T): 4.255 ----- -0.583 0.134 -0.533 0.272 RESID 20 (L): -1.566 ----- -1.030 -0.370 -1.217 -0.602 RESID 21 (N): -1.289 ----- -0.187 -0.328 -0.157 0.184 RESID 22 (A): -1.207 ----- ----- -0.692 -0.771 -0.333 RESID 23 (W): ----- ----- -2.217 -1.929 ----- ----- RESID 24 (V): -1.142 ----- 0.749 0.179 -1.228 0.021 RESID 25 (K): -2.334 ----- -0.084 -1.160 -1.598 0.131 RESID 26 (V): ----- ----- -0.312 -1.083 ----- ----- RESID 27 (V): 1.317 ----- 1.127 -0.831 ----- -0.143 RESID 28 (E): 1.128 ----- -0.560 -0.440 -0.498 0.646 RESID 29 (E): -2.038 ----- 0.027 -0.005 -0.248 0.000 RESID 30 (K): -4.333 ----- 1.061 0.570 1.052 0.013 RESID 31 (A): 0.463 ----- -2.940 -1.809 -2.093 0.485 RESID 32 (F): -3.524 ----- 0.124 1.575 -1.532 -1.044 RESID 33 (S): -4.154 ----- -0.863 -1.431 -0.440 -0.499 RESID 34 (P): ----- ----- 0.368 0.483 -0.871 ----- RESID 35 (E): 0.772 ----- -1.319 -0.654 0.296 -0.287 RESID 36 (V): -2.822 ----- -0.950 -1.655 -0.688 0.204 RESID 37 (I): -0.741 ----- 0.474 0.058 -1.471 -0.096 RESID 38 (P): ----- ----- 1.349 -1.087 -1.760 ----- RESID 39 (M): -0.829 ----- -1.094 -0.009 -0.737 -0.591 RESID 40 (F): -0.107 ----- 1.290 -0.017 -1.322 -0.204 RESID 41 (S): -0.118 ----- -0.802 0.783 ----- 0.272 RESID 42 (A): -1.660 ----- 0.096 -0.513 -1.128 0.158 RESID 43 (L): ----- ----- -1.774 -1.264 ----- ----- RESID 44 (S): -2.814 ----- 0.968 -0.944 0.267 -0.444 RESID 45 (E): 4.068 ----- 1.145 0.232 -1.255 -0.046 RESID 46 (G): 4.616 ----- 0.056 0.510 ----- 0.774 RESID 47 (A): -4.491 ----- 1.401 0.637 -0.223 -0.037 RESID 48 (T): -6.810 ----- 0.118 -0.766 0.543 0.601 RESID 49 (P): ----- ----- -1.631 0.422 -1.840 ----- RESID 50 (Q): -0.115 ----- 0.795 0.439 0.173 -0.144 RESID 51 (D): 0.311 ----- -0.833 -0.014 0.258 0.279 RESID 52 (L): 0.722 ----- -0.119 -0.596 -2.429 -0.215 RESID 53 (N): 0.482 ----- 0.546 -0.557 -1.745 0.198 RESID 54 (T): 1.750 ----- 0.626 -0.031 -1.026 0.319 RESID 55 (M): 0.813 ----- 0.657 2.747 0.594 -0.103 RESID 56 (L): 0.792 ----- -0.585 -0.349 -1.293 0.498 RESID 57 (N): -1.558 ----- -0.834 -1.653 -1.032 -0.182 RESID 58 (T): -3.919 ----- -0.389 -1.971 -0.130 -0.318 RESID 59 (V): 6.127 ----- -1.166 1.853 -0.952 -0.132 RESID 60 (G): 2.247 ----- -0.764 -2.414 ----- 0.692 RESID 61 (G): 0.515 ----- -1.434 -1.103 ----- -0.165 RESID 62 (H): -2.827 ----- ----- -0.686 0.551 0.468 RESID 63 (Q): -4.911 ----- 1.061 0.421 -1.435 0.359 RESID 64 (A): 0.272 ----- 1.422 -0.114 -1.263 0.176 RESID 65 (A): 0.316 ----- -0.058 -0.698 -1.166 -0.322 RESID 66 (M): -3.143 ----- 1.308 -1.985 -2.286 -0.159 RESID 67 (Q): 1.172 ----- -0.020 -0.691 -1.742 0.007 RESID 68 (M): 1.349 ----- 0.581 0.936 -0.277 -0.166 RESID 69 (L): 3.147 ----- -0.469 0.463 -0.421 -0.198 RESID 70 (K): -0.864 ----- 0.173 -0.984 -1.526 -0.080 RESID 71 (E): 1.020 ----- 0.091 -0.353 -1.140 0.199 RESID 72 (T): 0.797 ----- -0.614 -0.273 -0.518 0.090 RESID 73 (I): 0.105 ----- -0.695 -0.251 -0.733 -0.371 RESID 74 (N): -1.487 ----- 1.467 -1.359 -1.570 -0.357 RESID 75 (E): 1.463 ----- 0.793 -0.801 -1.224 0.021 RESID 76 (E): 1.763 ----- 0.840 -0.686 -2.333 -0.032 RESID 77 (A): 2.795 ----- -0.319 -0.542 -1.499 0.227 RESID 78 (A): -1.448 ----- 1.838 -0.389 -1.658 -0.266 RESID 79 (E): 1.775 ----- -0.157 -0.847 -1.646 0.089 RESID 80 (W): 0.596 ----- 1.108 0.826 -0.911 -0.413 RESID 81 (D): 3.165 ----- -0.021 -0.043 -0.728 -0.018 RESID 82 (R): 1.427 ----- -0.155 0.121 -0.693 0.414 RESID 83 (L): -1.273 ----- -0.909 -1.847 -0.677 -0.232 RESID 84 (H): 2.383 ----- ----- 0.175 -3.101 -0.412 RESID 85 (P): ----- ----- 0.395 -0.086 -1.492 ----- RESID 86 (V): -2.023 ----- -0.402 -1.847 -0.479 -0.207 RESID 87 (H): 0.498 ----- ----- 0.070 -1.938 0.141 RESID 88 (A): -1.690 ----- -0.634 -0.419 -0.649 -0.015 RESID 89 (G): 0.592 ----- -1.414 -0.043 ----- 0.824 RESID 90 (P): ----- ----- 0.829 -0.160 -1.234 ----- RESID 91 (I): 0.733 ----- -0.602 0.264 0.359 0.055 RESID 92 (A): 0.082 ----- -1.896 -0.849 -1.460 -0.120 RESID 93 (P): ----- ----- 1.000 -0.939 -1.249 ----- RESID 94 (G): 8.618 ----- 0.558 0.061 ----- 0.484 RESID 95 (Q): 1.226 ----- -0.022 -0.017 -2.726 -0.101 RESID 96 (M): 2.167 ----- 0.191 0.076 -0.958 0.039 RESID 97 (R): -0.964 ----- -1.326 -1.540 -2.402 0.047 RESID 98 (E): -1.604 ----- -0.404 -0.910 -0.813 -0.033 RESID 99 (P): ----- ----- 1.329 -0.042 ----- ----- RESID 100 (R): 2.063 ----- 0.724 -1.407 -2.779 1.199 RESID 101 (G): 8.539 ----- -0.054 0.221 ----- 2.525 RESID 102 (S): -0.614 ----- 0.645 -0.825 -1.146 0.663 RESID 103 (D): 0.566 ----- 1.773 -0.788 0.195 -0.098 RESID 104 (I): 6.960 ----- -3.795 1.166 -1.889 -0.171 RESID 105 (A): -5.715 ----- 0.160 -1.454 -1.634 -0.694 RESID 106 (G): -3.188 ----- -1.654 -1.175 ----- -0.515 RESID 107 (T): -2.709 ----- 1.302 -1.585 -0.841 0.253 RESID 108 (T): -8.367 ----- -0.036 -1.232 -0.708 -0.506 RESID 109 (S): -3.629 ----- 0.870 -2.949 0.512 -0.752 RESID 110 (T): -4.184 ----- 0.732 -2.468 0.558 0.067 RESID 111 (L): -2.459 ----- -0.200 -0.546 -1.333 0.268 RESID 112 (Q): -1.992 ----- 1.590 -0.657 -1.052 -0.642 RESID 113 (E): 1.690 ----- -1.198 -0.890 -0.631 -0.867 RESID 114 (Q): -1.205 ----- -0.407 0.124 -2.025 -0.227 RESID 115 (I): -1.587 ----- 1.386 0.160 -0.367 -0.092 RESID 116 (G): 3.099 ----- 0.485 -0.066 ----- -0.029 RESID 117 (W): 0.844 ----- 0.715 2.886 -2.633 0.388 RESID 118 (M): -1.372 ----- 0.029 1.401 1.339 0.052 RESID 119 (T): -3.463 ----- -0.827 -1.044 0.059 0.006 RESID 120 (H): 0.199 ----- ----- -0.224 -3.345 -0.454 RESID 121 (N): -0.037 ----- -0.628 -1.382 0.665 0.067 RESID 123 (P): ----- ----- 1.471 0.440 -0.498 ----- RESID 124 (I): 0.766 ----- 1.471 1.489 -0.827 -0.473 RESID 125 (P): ----- ----- -1.214 0.133 -1.748 ----- RESID 126 (V): -0.767 ----- -0.521 -0.415 -1.158 0.897 RESID 127 (G): -1.865 ----- -0.708 -0.454 ----- -0.836 RESID 128 (E): -0.457 ----- 0.728 -1.213 -1.087 -0.122 RESID 129 (I): 1.343 ----- -1.084 -0.239 -0.737 -0.028 RESID 130 (Y): -2.189 ----- 1.257 -3.889 -1.882 -0.447 RESID 131 (K): -2.663 ----- -0.855 0.251 -1.076 0.107 RESID 132 (R): -1.522 ----- 0.414 -0.144 -1.756 -0.329 RESID 133 (W): 3.820 ----- -0.505 -0.548 0.070 0.348 RESID 134 (I): -0.700 ----- -0.045 -0.772 -0.551 0.510 RESID 135 (I): 1.568 ----- 0.373 0.390 -1.132 0.607 RESID 136 (L): 1.999 ----- 1.837 0.361 -1.073 -0.010 RESID 137 (G): 1.531 ----- -0.579 -0.098 ----- 0.119 RESID 138 (L): 0.500 ----- 0.157 -0.207 -0.593 0.992 RESID 139 (N): 0.324 ----- 0.249 0.220 0.313 0.256 RESID 140 (K): -0.376 ----- -0.260 0.020 -0.833 -0.098 RESID 141 (I): -0.342 ----- 0.673 -0.648 -0.642 -0.114 RESID 142 (V): -2.143 ----- 0.945 -0.863 -1.193 0.181 RESID 143 (R): -1.690 ----- -0.153 -0.761 -1.373 -0.550 RESID 144 (M): -0.338 ----- ----- 1.267 -1.335 -0.027 RESID 150 (I): ----- ----- -0.049 -7.258 ----- ----- RESID 151 (L): -1.103 ----- 2.050 0.285 -1.593 -0.262 RESID 152 (D): 3.018 ----- ----- 1.638 -2.557 -0.118 RESID 154 (R): ----- ----- 0.573 -0.646 -1.612 ----- RESID 155 (Q): 1.454 ----- 1.849 -0.520 -3.119 -0.035 RESID 156 (G): 4.289 ----- -1.546 1.583 ----- 1.282 RESID 157 (P): ----- ----- -0.051 0.586 ----- ----- RESID 158 (K): 1.081 ----- -0.222 -1.621 -1.696 0.463 RESID 159 (E): 3.126 ----- -0.232 -0.898 1.034 -0.587 RESID 160 (P): ----- ----- 0.309 -0.288 -0.621 ----- RESID 161 (F): 2.550 ----- -0.296 0.234 -1.360 0.223 RESID 162 (R): -2.963 ----- -0.586 -0.004 -0.534 0.643 RESID 163 (D): 0.143 ----- 0.300 0.008 -1.315 -0.773 RESID 164 (Y): 3.123 ----- -1.138 -1.925 -0.911 -0.151 RESID 165 (V): 1.563 ----- -0.263 -0.787 0.091 0.289 RESID 166 (D): -1.237 ----- 0.443 -0.096 -0.301 -0.314 RESID 167 (R): -0.743 ----- 0.697 1.192 -0.428 -0.081 RESID 168 (F): 3.401 ----- ----- 0.404 ----- 0.430 RESID 193 (N): ----- ----- 1.169 -0.031 -1.844 ----- RESID 194 (A): 2.751 ----- -0.759 -0.733 -1.998 -0.288 RESID 195 (N): 0.894 ----- -2.436 -0.903 -2.408 0.943 RESID 196 (P): ----- ----- 0.961 -0.025 -0.559 ----- RESID 197 (D): -1.269 ----- 0.361 0.061 -0.073 -0.990 RESID 198 (C): -2.887 ----- 0.366 1.704 -0.976 -0.727 RESID 199 (K): 1.133 ----- -0.426 0.925 -0.891 0.913 RESID 200 (T): -1.854 ----- -0.032 -0.191 -0.280 -0.104 RESID 201 (I): 2.205 ----- -0.105 1.178 0.149 -0.412 RESID 202 (L): -1.637 ----- 1.385 -0.910 -0.280 -0.159 RESID 203 (K): 1.750 ----- 1.102 0.160 -1.798 -0.051 RESID 204 (A): -0.261 ----- 1.226 1.082 -1.905 -0.292 RESID 205 (L): -1.453 ----- 0.657 1.850 -1.408 0.169 RESID 206 (G): -2.554 ----- -2.901 -0.261 ----- -1.019 RESID 207 (P): ----- ----- 0.560 -0.805 -1.089 ----- RESID 208 (G): 3.797 ----- 1.093 0.481 ----- 0.393 RESID 209 (A): -2.280 ----- 0.058 -0.283 -0.653 -0.659 RESID 210 (T): -1.697 ----- -0.346 -0.645 0.246 0.415 RESID 211 (L): -1.300 ----- -0.139 -0.785 -1.448 0.017 RESID 212 (E): -1.312 ----- 0.844 0.145 -1.031 -0.224 RESID 213 (E): 0.931 ----- 1.315 -0.287 -0.798 0.142 RESID 214 (M): 1.336 ----- -0.992 0.135 -0.441 0.013 RESID 215 (M): -2.313 ----- 1.514 0.433 -0.367 0.338 RESID 216 (T): 1.366 ----- -0.437 -0.019 -0.705 0.254 RESID 217 (A): -1.136 ----- 1.164 0.061 -0.512 -0.173 RESID 218 (C): -4.836 ----- 1.508 1.942 -0.824 -0.307 RESID 219 (Q): 0.751 ----- 0.164 0.861 -0.585 0.069 RESID 220 (G): -3.646 ----- 0.529 -0.415 ----- -0.186 DATA CS_STAT_INFO N RMS: 2.568 ppm Count: 168 Average Difference: 0.097 +/- 2.574 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.996 ppm Count: 179 Average Difference: -0.057 +/- 0.997 ppm DATA CS_STAT_INFO CA RMS: 1.163 ppm Count: 188 Average Difference: 0.322 +/- 1.121 ppm DATA CS_STAT_INFO CB RMS: 1.328 ppm Count: 164 Average Difference: 0.969 +/- 0.910 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 168 Average Difference: -0.007 +/- 0.466 ppm ############################################################################ For conformer 84: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 116.963 4.834 RESID 2 (I): C 175.076 175.076 174.686 0.390 RESID 2 (I): CA 60.065 60.065 59.733 0.332 RESID 2 (I): CB 36.922 36.922 41.013 -4.091 RESID 2 (I): H 8.833 8.833 7.947 0.886 RESID 3 (V): N 123.386 123.386 124.261 -0.875 RESID 3 (V): C 173.600 173.600 173.893 -0.293 RESID 3 (V): CA 58.889 58.889 60.859 -1.970 RESID 3 (V): CB 34.329 34.329 36.593 -2.264 RESID 3 (V): H 8.866 8.866 8.855 0.011 RESID 4 (Q): N 122.509 122.509 122.147 0.362 RESID 4 (Q): C 176.878 176.878 175.771 1.107 RESID 4 (Q): CA 54.598 54.598 54.591 0.007 RESID 4 (Q): CB 29.830 29.830 30.897 -1.067 RESID 4 (Q): H 8.295 8.295 8.573 -0.278 RESID 5 (N): N 124.919 124.919 123.383 1.536 RESID 5 (N): C 177.265 177.265 177.404 -0.139 RESID 5 (N): CA 50.735 50.735 53.407 -2.672 RESID 5 (N): CB 38.044 38.044 38.998 -0.954 RESID 5 (N): H 8.826 8.826 8.896 -0.070 RESID 6 (L): N 119.054 119.054 122.384 -3.330 RESID 6 (L): C 178.117 178.117 177.375 0.742 RESID 6 (L): CA 57.091 57.091 57.374 -0.283 RESID 6 (L): CB 40.486 40.486 40.826 -0.340 RESID 6 (L): H 8.122 8.122 8.696 -0.574 RESID 7 (Q): N 116.418 116.418 116.932 -0.514 RESID 7 (Q): C 176.219 176.219 176.474 -0.255 RESID 7 (Q): CA 55.744 55.744 55.528 0.216 RESID 7 (Q): CB 27.704 27.704 28.088 -0.384 RESID 7 (Q): H 7.508 7.508 7.871 -0.363 RESID 8 (G): N 108.195 108.195 106.805 1.390 RESID 8 (G): C 174.173 174.173 173.476 0.697 RESID 8 (G): CA 44.989 44.989 45.023 -0.034 RESID 8 (G): H 8.030 8.030 7.832 0.198 RESID 9 (Q): N 120.479 120.479 117.545 2.934 RESID 9 (Q): C 175.131 175.131 175.743 -0.612 RESID 9 (Q): CA 53.889 53.889 54.870 -0.981 RESID 9 (Q): CB 28.735 28.735 29.538 -0.803 RESID 9 (Q): H 7.856 7.856 7.860 -0.004 RESID 10 (M): N 121.290 121.290 122.021 -0.731 RESID 10 (M): C 175.928 175.928 176.046 -0.118 RESID 10 (M): CA 53.759 53.759 54.182 -0.423 RESID 10 (M): CB 30.347 30.347 30.834 -0.487 RESID 10 (M): H 8.403 8.403 8.625 -0.222 RESID 11 (V): N 120.364 120.364 121.968 -1.604 RESID 11 (V): C 174.208 174.208 173.614 0.594 RESID 11 (V): CA 59.235 59.235 59.092 0.143 RESID 11 (V): CB 34.606 34.606 36.432 -1.827 RESID 11 (V): H 9.036 9.036 8.902 0.134 RESID 12 (H): N 121.877 121.877 123.296 -1.419 RESID 12 (H): CA 56.827 56.827 56.180 0.647 RESID 12 (H): CB 31.713 31.713 30.519 1.194 RESID 12 (H): H 8.642 8.642 8.662 -0.020 RESID 13 (Q): N 126.102 126.102 126.983 -0.881 RESID 13 (Q): C 173.703 173.703 174.198 -0.495 RESID 13 (Q): CA 53.626 53.626 54.243 -0.617 RESID 13 (Q): CB 31.524 31.524 30.721 0.802 RESID 13 (Q): H 7.905 7.905 8.179 -0.274 RESID 14 (A): N 125.798 125.798 128.288 -2.490 RESID 14 (A): C 178.115 178.115 178.016 0.099 RESID 14 (A): CA 51.739 51.739 52.335 -0.596 RESID 14 (A): CB 18.009 18.009 19.554 -1.545 RESID 14 (A): H 8.248 8.248 8.410 -0.162 RESID 15 (I): N 121.853 121.853 122.777 -0.924 RESID 15 (I): C 174.670 174.670 176.562 -1.892 RESID 15 (I): CA 61.604 61.604 62.039 -0.435 RESID 15 (I): CB 37.613 37.613 38.229 -0.616 RESID 15 (I): H 8.207 8.207 8.412 -0.205 RESID 16 (S): N 123.681 123.681 123.503 0.178 RESID 16 (S): C 174.298 174.298 174.354 -0.056 RESID 16 (S): CA 55.823 55.823 57.405 -1.582 RESID 16 (S): CB 63.057 63.057 63.565 -0.508 RESID 16 (S): H 8.391 8.391 8.473 -0.082 RESID 17 (P): C 178.827 178.827 178.036 0.791 RESID 17 (P): CA 65.038 65.038 65.552 -0.514 RESID 17 (P): CB 31.142 31.142 31.857 -0.715 RESID 18 (R): N 116.467 116.467 117.221 -0.754 RESID 18 (R): C 179.351 179.351 178.697 0.654 RESID 18 (R): CA 58.853 58.853 59.383 -0.530 RESID 18 (R): CB 28.926 28.926 29.348 -0.422 RESID 18 (R): H 7.914 7.914 8.592 -0.678 RESID 19 (T): N 119.838 119.838 118.481 1.357 RESID 19 (T): C 175.796 175.796 176.438 -0.642 RESID 19 (T): CA 65.919 65.919 67.146 -1.227 RESID 19 (T): CB 67.762 67.762 68.417 -0.655 RESID 19 (T): H 7.620 7.620 7.366 0.254 RESID 20 (L): N 121.383 121.383 123.002 -1.619 RESID 20 (L): C 178.591 178.591 178.442 0.149 RESID 20 (L): CA 57.802 57.802 58.603 -0.802 RESID 20 (L): CB 40.426 40.426 41.966 -1.540 RESID 20 (L): H 7.963 7.963 8.515 -0.552 RESID 21 (N): N 116.284 116.284 117.474 -1.190 RESID 21 (N): C 177.526 177.526 177.840 -0.314 RESID 21 (N): CA 55.679 55.679 55.969 -0.290 RESID 21 (N): CB 37.657 37.657 37.831 -0.174 RESID 21 (N): H 8.518 8.518 8.381 0.137 RESID 22 (A): N 122.464 122.464 123.675 -1.211 RESID 22 (A): CA 54.486 54.486 55.172 -0.686 RESID 22 (A): CB 17.409 17.409 18.178 -0.769 RESID 22 (A): H 7.686 7.686 8.017 -0.331 RESID 23 (W): C 175.906 175.906 178.190 -2.284 RESID 23 (W): CA 58.118 58.118 60.297 -2.179 RESID 24 (V): N 118.364 118.364 118.270 0.094 RESID 24 (V): C 178.306 178.306 178.133 0.173 RESID 24 (V): CA 66.121 66.121 66.137 -0.016 RESID 24 (V): CB 30.675 30.675 31.482 -0.807 RESID 24 (V): H 8.211 8.211 8.176 0.035 RESID 25 (K): N 118.058 118.058 120.710 -2.652 RESID 25 (K): C 178.704 178.704 178.893 -0.189 RESID 25 (K): CA 58.386 58.386 58.932 -0.546 RESID 25 (K): CB 30.792 30.792 31.899 -1.107 RESID 25 (K): H 7.664 7.664 7.496 0.168 RESID 26 (V): C 177.469 177.469 178.129 -0.660 RESID 26 (V): CA 65.601 65.601 66.806 -1.205 RESID 27 (V): N 120.450 120.450 119.235 1.215 RESID 27 (V): C 179.017 179.017 177.718 1.299 RESID 27 (V): CA 65.332 65.332 66.041 -0.709 RESID 27 (V): H 7.267 7.267 7.342 -0.075 RESID 28 (E): N 120.013 120.013 117.781 2.232 RESID 28 (E): C 178.548 178.548 179.318 -0.770 RESID 28 (E): CA 58.829 58.829 59.123 -0.294 RESID 28 (E): CB 28.996 28.996 29.304 -0.308 RESID 28 (E): H 8.152 8.152 7.535 0.617 RESID 29 (E): N 116.341 116.341 118.754 -2.413 RESID 29 (E): C 178.425 178.425 178.682 -0.257 RESID 29 (E): CA 58.074 58.074 58.195 -0.121 RESID 29 (E): CB 29.963 29.963 30.297 -0.334 RESID 29 (E): H 8.016 8.016 8.049 -0.033 RESID 30 (K): N 115.917 115.917 120.029 -4.112 RESID 30 (K): C 176.723 176.723 175.698 1.025 RESID 30 (K): CA 54.979 54.979 53.996 0.983 RESID 30 (K): CB 31.428 31.428 29.847 1.581 RESID 30 (K): H 8.305 8.305 8.266 0.039 RESID 31 (A): N 123.568 123.568 123.314 0.254 RESID 31 (A): C 174.002 174.002 176.632 -2.630 RESID 31 (A): CA 52.659 52.659 54.407 -1.748 RESID 31 (A): CB 16.561 16.561 18.425 -1.864 RESID 31 (A): H 7.776 7.776 7.255 0.521 RESID 32 (F): N 113.734 113.734 117.635 -3.901 RESID 32 (F): C 174.655 174.655 174.513 0.142 RESID 32 (F): CA 57.609 57.609 55.800 1.809 RESID 32 (F): CB 36.684 36.684 37.848 -1.164 RESID 32 (F): H 7.165 7.165 8.003 -0.838 RESID 33 (S): N 114.771 114.771 119.023 -4.252 RESID 33 (S): C 173.330 173.330 174.215 -0.885 RESID 33 (S): CA 56.575 56.575 57.261 -0.686 RESID 33 (S): CB 62.710 62.710 63.322 -0.612 RESID 33 (S): H 7.103 7.103 7.492 -0.389 RESID 34 (P): C 178.587 178.587 178.413 0.174 RESID 34 (P): CA 65.758 65.758 65.453 0.305 RESID 34 (P): CB 30.853 30.853 31.882 -1.029 RESID 35 (E): N 116.146 116.146 117.724 -1.578 RESID 35 (E): C 177.344 177.344 178.481 -1.137 RESID 35 (E): CA 58.325 58.325 58.956 -0.631 RESID 35 (E): CB 28.896 28.896 29.218 -0.322 RESID 35 (E): H 8.524 8.524 8.795 -0.271 RESID 36 (V): N 117.234 117.234 118.693 -1.459 RESID 36 (V): C 176.812 176.812 177.843 -1.031 RESID 36 (V): CA 64.662 64.662 66.081 -1.419 RESID 36 (V): CB 30.815 30.815 31.857 -1.042 RESID 36 (V): H 8.182 8.182 7.833 0.349 RESID 37 (I): N 119.576 119.576 120.430 -0.854 RESID 37 (I): C 175.364 175.364 174.944 0.420 RESID 37 (I): CA 67.294 67.294 67.110 0.184 RESID 37 (I): CB 34.073 34.073 35.541 -1.468 RESID 37 (I): H 7.438 7.438 7.516 -0.078 RESID 38 (P): C 180.208 180.208 179.067 1.141 RESID 38 (P): CA 64.949 64.949 66.182 -1.233 RESID 38 (P): CB 29.647 29.647 31.640 -1.993 RESID 39 (M): N 116.366 116.366 116.892 -0.526 RESID 39 (M): C 177.328 177.328 178.325 -0.997 RESID 39 (M): CA 57.774 57.774 59.808 -2.034 RESID 39 (M): CB 31.107 31.107 32.677 -1.570 RESID 39 (M): H 7.018 7.018 7.477 -0.459 RESID 40 (F): N 120.980 120.980 120.934 0.046 RESID 40 (F): C 178.739 178.739 176.979 1.760 RESID 40 (F): CA 61.458 61.458 61.623 -0.165 RESID 40 (F): CB 37.615 37.615 38.908 -1.293 RESID 40 (F): H 8.748 8.748 8.891 -0.143 RESID 41 (S): N 114.837 114.837 116.449 -1.612 RESID 41 (S): C 175.784 175.784 176.558 -0.774 RESID 41 (S): CA 61.979 61.979 61.078 0.901 RESID 41 (S): H 8.327 8.327 8.101 0.226 RESID 42 (A): N 122.409 122.409 125.536 -3.127 RESID 42 (A): C 180.423 180.423 180.226 0.197 RESID 42 (A): CA 54.191 54.191 54.572 -0.381 RESID 42 (A): CB 17.418 17.418 18.546 -1.128 RESID 42 (A): H 7.703 7.703 7.596 0.107 RESID 43 (L): C 176.663 176.663 178.083 -1.420 RESID 43 (L): CA 55.701 55.701 56.909 -1.208 RESID 44 (S): N 109.630 109.630 112.046 -2.416 RESID 44 (S): C 174.789 174.789 174.464 0.325 RESID 44 (S): CA 57.060 57.060 57.038 0.022 RESID 44 (S): CB 62.801 62.801 62.579 0.222 RESID 44 (S): H 7.083 7.083 7.510 -0.427 RESID 45 (E): N 125.573 125.573 123.861 1.712 RESID 45 (E): C 178.209 178.209 177.696 0.513 RESID 45 (E): CA 57.828 57.828 57.824 0.004 RESID 45 (E): CB 28.286 28.286 29.267 -0.981 RESID 45 (E): H 7.005 7.005 7.161 -0.156 RESID 46 (G): N 115.883 115.883 112.150 3.733 RESID 46 (G): C 174.335 174.335 173.809 0.526 RESID 46 (G): CA 45.438 45.438 45.331 0.107 RESID 46 (G): H 9.218 9.218 8.478 0.740 RESID 47 (A): N 120.289 120.289 124.773 -4.484 RESID 47 (A): C 178.457 178.457 177.281 1.176 RESID 47 (A): CA 52.699 52.699 52.019 0.680 RESID 47 (A): CB 19.300 19.300 19.410 -0.110 RESID 47 (A): H 7.425 7.425 7.480 -0.055 RESID 48 (T): N 109.456 109.456 115.882 -6.426 RESID 48 (T): C 174.625 174.625 174.708 -0.083 RESID 48 (T): CA 59.497 59.497 60.313 -0.816 RESID 48 (T): CB 68.913 68.913 68.659 0.254 RESID 48 (T): H 8.714 8.714 8.013 0.701 RESID 49 (P): C 176.943 176.943 178.543 -1.600 RESID 49 (P): CA 66.751 66.751 66.334 0.417 RESID 49 (P): CB 29.736 29.736 31.670 -1.934 RESID 50 (Q): N 116.430 116.430 117.414 -0.984 RESID 50 (Q): C 178.919 178.919 177.840 1.079 RESID 50 (Q): CA 59.693 59.693 59.031 0.662 RESID 50 (Q): CB 28.084 28.084 28.014 0.070 RESID 50 (Q): H 8.343 8.343 8.293 0.050 RESID 51 (D): N 120.777 120.777 120.641 0.136 RESID 51 (D): C 178.224 178.224 179.085 -0.861 RESID 51 (D): CA 57.243 57.243 57.344 -0.101 RESID 51 (D): CB 40.659 40.659 40.525 0.134 RESID 51 (D): H 7.911 7.911 7.727 0.184 RESID 52 (L): N 120.348 120.348 120.155 0.193 RESID 52 (L): C 178.982 178.982 179.133 -0.151 RESID 52 (L): CA 57.719 57.719 58.105 -0.386 RESID 52 (L): CB 39.370 39.370 41.787 -2.417 RESID 52 (L): H 8.047 8.047 8.383 -0.336 RESID 53 (N): N 118.184 118.184 117.245 0.939 RESID 53 (N): C 178.149 178.149 177.897 0.252 RESID 53 (N): CA 56.040 56.040 56.091 -0.051 RESID 53 (N): CB 36.716 36.716 38.054 -1.338 RESID 53 (N): H 8.598 8.598 8.383 0.215 RESID 54 (T): N 120.221 120.221 118.529 1.692 RESID 54 (T): C 177.093 177.093 176.669 0.424 RESID 54 (T): CA 66.747 66.747 66.700 0.047 RESID 54 (T): CB 67.605 67.605 68.658 -1.053 RESID 54 (T): H 8.376 8.376 8.067 0.309 RESID 55 (M): N 120.351 120.351 120.098 0.253 RESID 55 (M): C 179.471 179.471 179.364 0.107 RESID 55 (M): CA 59.922 59.922 57.981 1.941 RESID 55 (M): CB 32.091 32.091 31.915 0.176 RESID 55 (M): H 7.899 7.899 7.992 -0.093 RESID 56 (L): N 121.056 121.056 119.601 1.455 RESID 56 (L): C 178.977 178.977 179.527 -0.550 RESID 56 (L): CA 57.792 57.792 57.541 0.251 RESID 56 (L): CB 40.223 40.223 41.411 -1.188 RESID 56 (L): H 8.531 8.531 8.008 0.523 RESID 57 (N): N 116.462 116.462 118.281 -1.819 RESID 57 (N): C 177.102 177.102 178.008 -0.906 RESID 57 (N): CA 54.773 54.773 56.454 -1.681 RESID 57 (N): CB 37.592 37.592 38.759 -1.167 RESID 57 (N): H 8.376 8.376 8.612 -0.236 RESID 58 (T): N 111.759 111.759 114.887 -3.128 RESID 58 (T): C 174.958 174.958 175.732 -0.774 RESID 58 (T): CA 63.640 63.640 64.962 -1.321 RESID 58 (T): CB 69.069 69.069 69.311 -0.242 RESID 58 (T): H 7.485 7.485 7.798 -0.313 RESID 59 (V): N 120.111 120.111 115.582 4.529 RESID 59 (V): C 175.994 175.994 176.169 -0.175 RESID 59 (V): CA 62.564 62.564 59.573 2.991 RESID 59 (V): CB 30.523 30.523 30.982 -0.459 RESID 59 (V): H 7.304 7.304 7.552 -0.248 RESID 60 (G): N 113.268 113.268 111.060 2.208 RESID 60 (G): C 174.472 174.472 175.225 -0.753 RESID 60 (G): CA 44.892 44.892 47.193 -2.301 RESID 60 (G): H 8.192 8.192 7.476 0.716 RESID 61 (G): N 108.982 108.982 108.380 0.602 RESID 61 (G): C 173.931 173.931 175.389 -1.458 RESID 61 (G): CA 44.891 44.891 46.055 -1.164 RESID 61 (G): H 8.208 8.208 8.363 -0.155 RESID 62 (H): N 119.366 119.366 122.359 -2.993 RESID 62 (H): CA 55.375 55.375 55.891 -0.516 RESID 62 (H): CB 28.338 28.338 28.059 0.279 RESID 62 (H): H 8.250 8.250 7.759 0.491 RESID 63 (Q): N 120.109 120.109 124.485 -4.376 RESID 63 (Q): C 178.616 178.616 177.708 0.908 RESID 63 (Q): CA 60.120 60.120 59.040 1.080 RESID 63 (Q): CB 27.520 27.520 28.546 -1.026 RESID 63 (Q): H 8.314 8.314 7.920 0.394 RESID 64 (A): N 122.074 122.074 121.769 0.305 RESID 64 (A): C 180.645 180.645 179.144 1.501 RESID 64 (A): CA 54.781 54.781 54.932 -0.151 RESID 64 (A): CB 16.830 16.830 17.816 -0.986 RESID 64 (A): H 8.641 8.641 8.589 0.052 RESID 65 (A): N 122.037 122.037 121.730 0.307 RESID 65 (A): C 179.165 179.165 179.224 -0.059 RESID 65 (A): CA 54.300 54.300 55.047 -0.747 RESID 65 (A): CB 17.403 17.403 18.582 -1.179 RESID 65 (A): H 7.947 7.947 8.292 -0.345 RESID 66 (M): N 115.905 115.905 118.831 -2.926 RESID 66 (M): C 179.427 179.427 178.166 1.261 RESID 66 (M): CA 56.210 56.210 58.061 -1.851 RESID 66 (M): CB 29.680 29.680 32.147 -2.467 RESID 66 (M): H 8.328 8.328 8.550 -0.222 RESID 67 (Q): N 120.620 120.620 120.047 0.573 RESID 67 (Q): C 178.381 178.381 178.197 0.184 RESID 67 (Q): CA 58.494 58.494 58.555 -0.061 RESID 67 (Q): CB 26.902 26.902 27.815 -0.913 RESID 67 (Q): H 8.177 8.177 8.274 -0.097 RESID 68 (M): N 119.708 119.708 119.154 0.554 RESID 68 (M): C 179.669 179.669 178.985 0.684 RESID 68 (M): CA 58.422 58.422 57.289 1.133 RESID 68 (M): CB 31.717 31.717 31.865 -0.148 RESID 68 (M): H 7.565 7.565 7.692 -0.127 RESID 69 (L): N 123.233 123.233 120.170 3.063 RESID 69 (L): C 178.454 178.454 178.923 -0.469 RESID 69 (L): CA 58.509 58.509 58.070 0.439 RESID 69 (L): CB 40.712 40.712 41.236 -0.524 RESID 69 (L): H 8.292 8.292 8.495 -0.203 RESID 70 (K): N 119.545 119.545 120.293 -0.748 RESID 70 (K): C 178.891 178.891 178.614 0.277 RESID 70 (K): CA 59.369 59.369 60.108 -0.739 RESID 70 (K): CB 30.800 30.800 32.319 -1.519 RESID 70 (K): H 8.309 8.309 8.360 -0.051 RESID 71 (E): N 119.052 119.052 117.988 1.064 RESID 71 (E): C 179.463 179.463 179.372 0.091 RESID 71 (E): CA 59.085 59.085 59.468 -0.383 RESID 71 (E): CB 28.395 28.395 29.537 -1.142 RESID 71 (E): H 8.167 8.167 7.983 0.184 RESID 72 (T): N 117.959 117.959 117.212 0.747 RESID 72 (T): C 175.916 175.916 176.674 -0.758 RESID 72 (T): CA 66.929 66.929 66.769 0.160 RESID 72 (T): CB 68.245 68.245 68.667 -0.422 RESID 72 (T): H 7.798 7.798 7.724 0.074 RESID 73 (I): N 122.304 122.304 122.310 -0.006 RESID 73 (I): C 176.862 176.862 177.774 -0.912 RESID 73 (I): CA 65.578 65.578 65.809 -0.231 RESID 73 (I): CB 37.005 37.005 37.804 -0.799 RESID 73 (I): H 8.264 8.264 8.713 -0.449 RESID 74 (N): N 116.969 116.969 118.100 -1.131 RESID 74 (N): C 178.642 178.642 177.899 0.743 RESID 74 (N): CA 55.608 55.608 56.094 -0.486 RESID 74 (N): CB 36.993 36.993 37.819 -0.826 RESID 74 (N): H 8.168 8.168 8.624 -0.456 RESID 75 (E): N 122.119 122.119 120.743 1.376 RESID 75 (E): C 179.549 179.549 178.920 0.629 RESID 75 (E): CA 58.922 58.922 59.587 -0.665 RESID 75 (E): CB 28.408 28.408 29.674 -1.266 RESID 75 (E): H 7.917 7.917 7.934 -0.017 RESID 76 (E): N 120.864 120.864 119.413 1.451 RESID 76 (E): C 179.419 179.419 178.511 0.908 RESID 76 (E): CA 57.666 57.666 58.102 -0.436 RESID 76 (E): CB 26.090 26.090 28.117 -2.027 RESID 76 (E): H 8.093 8.093 8.134 -0.041 RESID 77 (A): N 124.313 124.313 121.485 2.828 RESID 77 (A): C 178.886 178.886 179.102 -0.216 RESID 77 (A): CA 54.409 54.409 54.991 -0.582 RESID 77 (A): CB 16.646 16.646 18.071 -1.425 RESID 77 (A): H 8.252 8.252 7.898 0.354 RESID 78 (A): N 119.677 119.677 120.720 -1.043 RESID 78 (A): C 181.363 181.363 179.792 1.571 RESID 78 (A): CA 54.216 54.216 54.712 -0.496 RESID 78 (A): CB 16.780 16.780 18.394 -1.614 RESID 78 (A): H 7.448 7.448 7.702 -0.254 RESID 79 (E): N 121.439 121.439 119.091 2.348 RESID 79 (E): C 178.435 178.435 178.287 0.148 RESID 79 (E): CA 58.108 58.108 59.708 -1.600 RESID 79 (E): CB 28.086 28.086 29.455 -1.369 RESID 79 (E): H 7.703 7.703 7.670 0.033 RESID 80 (W): N 121.542 121.542 121.990 -0.448 RESID 80 (W): C 179.638 179.638 177.726 1.912 RESID 80 (W): CA 61.332 61.332 60.381 0.951 RESID 80 (W): CB 28.839 28.839 29.756 -0.917 RESID 80 (W): H 8.403 8.403 8.701 -0.298 RESID 81 (D): N 120.032 120.032 118.302 1.730 RESID 81 (D): C 178.560 178.560 178.605 -0.045 RESID 81 (D): CA 57.136 57.136 57.219 -0.083 RESID 81 (D): CB 38.998 38.998 39.828 -0.830 RESID 81 (D): H 8.160 8.160 8.156 0.004 RESID 82 (R): N 121.010 121.010 119.351 1.659 RESID 82 (R): C 178.218 178.218 178.311 -0.093 RESID 82 (R): CA 58.773 58.773 58.186 0.587 RESID 82 (R): CB 29.634 29.634 30.164 -0.530 RESID 82 (R): H 7.773 7.773 7.361 0.412 RESID 83 (L): N 117.073 117.073 117.293 -0.220 RESID 83 (L): C 176.303 176.303 177.248 -0.945 RESID 83 (L): CA 54.728 54.728 56.305 -1.577 RESID 83 (L): CB 41.595 41.595 42.688 -1.093 RESID 83 (L): H 7.524 7.524 7.831 -0.307 RESID 84 (H): N 117.332 117.332 115.179 2.153 RESID 84 (H): CA 52.667 52.667 52.970 -0.303 RESID 84 (H): CB 26.492 26.492 29.017 -2.526 RESID 84 (H): H 7.605 7.605 7.841 -0.236 RESID 85 (P): C 177.121 177.121 176.909 0.212 RESID 85 (P): CA 62.693 62.693 62.374 0.319 RESID 85 (P): CB 30.970 30.970 32.267 -1.297 RESID 86 (V): N 121.026 121.026 121.041 -0.015 RESID 86 (V): C 176.285 176.285 175.398 0.887 RESID 86 (V): CA 61.702 61.702 63.132 -1.430 RESID 86 (V): CB 31.980 31.980 32.189 -0.209 RESID 86 (V): H 8.128 8.128 8.294 -0.166 RESID 87 (H): N 125.331 125.331 123.031 2.300 RESID 87 (H): CA 55.413 55.413 54.984 0.428 RESID 87 (H): CB 29.192 29.192 30.185 -0.993 RESID 87 (H): H 8.764 8.764 8.325 0.439 RESID 88 (A): N 127.669 127.669 128.982 -1.313 RESID 88 (A): C 177.486 177.486 177.804 -0.318 RESID 88 (A): CA 51.838 51.838 52.522 -0.684 RESID 88 (A): CB 18.382 18.382 19.283 -0.901 RESID 88 (A): H 8.390 8.390 8.348 0.042 RESID 89 (G): N 109.329 109.329 109.122 0.207 RESID 89 (G): C 171.236 171.236 173.241 -2.005 RESID 89 (G): CA 43.948 43.948 43.943 0.005 RESID 89 (G): H 7.941 7.941 8.216 -0.275 RESID 90 (P): C 176.958 176.958 176.372 0.586 RESID 90 (P): CA 62.511 62.511 62.441 0.070 RESID 90 (P): CB 31.228 31.228 32.390 -1.162 RESID 91 (I): N 122.182 122.182 121.629 0.553 RESID 91 (I): C 175.783 175.783 176.347 -0.564 RESID 91 (I): CA 59.715 59.715 59.374 0.341 RESID 91 (I): CB 37.690 37.690 37.437 0.253 RESID 91 (I): H 8.241 8.241 8.210 0.031 RESID 92 (A): N 130.752 130.752 130.525 0.227 RESID 92 (A): C 175.049 175.049 176.923 -1.874 RESID 92 (A): CA 50.053 50.053 50.902 -0.849 RESID 92 (A): CB 17.025 17.025 18.522 -1.497 RESID 92 (A): H 8.263 8.263 8.387 -0.124 RESID 93 (P): C 178.175 178.175 177.076 1.099 RESID 93 (P): CA 63.531 63.531 64.553 -1.022 RESID 93 (P): CB 30.598 30.598 31.859 -1.261 RESID 94 (G): N 112.274 112.274 103.839 8.435 RESID 94 (G): C 174.269 174.269 173.797 0.472 RESID 94 (G): CA 44.950 44.950 44.889 0.061 RESID 94 (G): H 8.613 8.613 8.107 0.506 RESID 95 (Q): N 120.049 120.049 118.781 1.268 RESID 95 (Q): C 175.195 175.195 174.545 0.650 RESID 95 (Q): CA 54.181 54.181 54.866 -0.685 RESID 95 (Q): CB 28.964 28.964 31.148 -2.184 RESID 95 (Q): H 7.788 7.788 7.877 -0.089 RESID 96 (M): N 121.542 121.542 120.267 1.275 RESID 96 (M): C 176.075 176.075 175.447 0.628 RESID 96 (M): CA 54.302 54.302 53.568 0.734 RESID 96 (M): CB 33.487 33.487 35.026 -1.539 RESID 96 (M): H 8.414 8.414 8.383 0.031 RESID 97 (R): N 123.895 123.895 125.381 -1.486 RESID 97 (R): C 174.886 174.886 175.516 -0.630 RESID 97 (R): CA 54.851 54.851 56.331 -1.480 RESID 97 (R): CB 29.102 29.102 30.658 -1.556 RESID 97 (R): H 8.668 8.668 8.493 0.175 RESID 98 (E): N 123.454 123.454 123.658 -0.204 RESID 98 (E): C 174.698 174.698 175.384 -0.686 RESID 98 (E): CA 53.934 53.934 55.092 -1.158 RESID 98 (E): CB 28.870 28.870 29.976 -1.106 RESID 98 (E): H 8.640 8.640 8.943 -0.303 RESID 99 (P): C 177.310 177.310 176.575 0.735 RESID 99 (P): CA 62.255 62.255 62.207 0.048 RESID 100 (R): N 122.249 122.249 120.769 1.480 RESID 100 (R): C 178.541 178.541 178.501 0.040 RESID 100 (R): CA 52.791 52.791 55.646 -2.855 RESID 100 (R): CB 29.651 29.651 31.983 -2.333 RESID 100 (R): H 9.705 9.705 8.419 1.286 RESID 101 (G): N 117.171 117.171 108.885 8.286 RESID 101 (G): C 176.082 176.082 176.069 0.013 RESID 101 (G): CA 47.978 47.978 47.378 0.600 RESID 101 (G): H 11.576 11.576 9.283 2.293 RESID 102 (S): N 115.107 115.107 116.094 -0.987 RESID 102 (S): C 176.928 176.928 176.094 0.834 RESID 102 (S): CA 60.505 60.505 61.857 -1.352 RESID 102 (S): CB 61.273 61.273 62.714 -1.440 RESID 102 (S): H 9.200 9.200 8.594 0.606 RESID 103 (D): N 123.327 123.327 122.995 0.332 RESID 103 (D): C 179.792 179.792 177.993 1.799 RESID 103 (D): CA 56.436 56.436 57.128 -0.692 RESID 103 (D): CB 40.660 40.660 40.384 0.276 RESID 103 (D): H 7.313 7.313 7.396 -0.083 RESID 104 (I): N 126.089 126.089 119.004 7.085 RESID 104 (I): C 172.708 172.708 176.520 -3.812 RESID 104 (I): CA 65.268 65.268 64.013 1.255 RESID 104 (I): CB 35.733 35.733 37.444 -1.711 RESID 104 (I): H 7.376 7.376 7.447 -0.071 RESID 105 (A): N 112.574 112.574 118.206 -5.632 RESID 105 (A): C 177.245 177.245 177.281 -0.036 RESID 105 (A): CA 50.158 50.158 51.745 -1.587 RESID 105 (A): CB 17.583 17.583 19.279 -1.696 RESID 105 (A): H 6.905 6.905 7.563 -0.658 RESID 106 (G): N 102.545 102.545 106.262 -3.717 RESID 106 (G): C 173.806 173.806 175.511 -1.705 RESID 106 (G): CA 44.935 44.935 46.148 -1.213 RESID 106 (G): H 6.901 6.901 7.379 -0.478 RESID 107 (T): N 113.545 113.545 116.271 -2.726 RESID 107 (T): C 176.994 176.994 175.695 1.299 RESID 107 (T): CA 63.491 63.491 65.056 -1.565 RESID 107 (T): CB 68.163 68.163 69.001 -0.838 RESID 107 (T): H 8.167 8.167 7.928 0.239 RESID 108 (T): N 106.587 106.587 115.206 -8.619 RESID 108 (T): C 173.286 173.286 173.101 0.185 RESID 108 (T): CA 60.644 60.644 62.086 -1.442 RESID 108 (T): CB 68.841 68.841 69.522 -0.680 RESID 108 (T): H 7.078 7.078 7.638 -0.560 RESID 109 (S): N 112.545 112.545 115.819 -3.274 RESID 109 (S): C 174.072 174.072 173.499 0.573 RESID 109 (S): CA 53.759 53.759 56.480 -2.721 RESID 109 (S): CB 65.925 65.925 65.446 0.479 RESID 109 (S): H 7.063 7.063 7.708 -0.645 RESID 110 (T): N 113.000 113.000 114.305 -1.305 RESID 110 (T): C 175.876 175.876 176.453 -0.577 RESID 110 (T): CA 59.109 59.109 60.226 -1.117 RESID 110 (T): CB 70.769 70.769 70.636 0.133 RESID 110 (T): H 8.787 8.787 8.344 0.443 RESID 111 (L): N 122.955 122.955 119.237 3.718 RESID 111 (L): C 178.190 178.190 178.327 -0.137 RESID 111 (L): CA 57.509 57.509 57.884 -0.375 RESID 111 (L): CB 39.984 39.984 40.917 -0.933 RESID 111 (L): H 8.744 8.744 8.701 0.043 RESID 112 (Q): N 116.038 116.038 118.548 -2.510 RESID 112 (Q): C 179.694 179.694 178.780 0.914 RESID 112 (Q): CA 59.104 59.104 59.075 0.029 RESID 112 (Q): CB 26.831 26.831 27.916 -1.085 RESID 112 (Q): H 8.087 8.087 8.732 -0.645 RESID 113 (E): N 121.141 121.141 119.659 1.482 RESID 113 (E): C 177.739 177.739 179.024 -1.285 RESID 113 (E): CA 58.363 58.363 59.309 -0.947 RESID 113 (E): CB 28.268 28.268 29.044 -0.776 RESID 113 (E): H 7.597 7.597 7.703 -0.106 RESID 114 (Q): N 118.191 118.191 119.423 -1.232 RESID 114 (Q): C 178.242 178.242 178.669 -0.427 RESID 114 (Q): CA 59.584 59.584 59.513 0.071 RESID 114 (Q): CB 26.944 26.944 28.983 -2.039 RESID 114 (Q): H 7.939 7.939 8.202 -0.263 RESID 115 (I): N 118.450 118.450 120.059 -1.609 RESID 115 (I): C 179.560 179.560 178.152 1.408 RESID 115 (I): CA 65.128 65.128 64.966 0.162 RESID 115 (I): CB 37.374 37.374 37.713 -0.339 RESID 115 (I): H 8.568 8.568 8.665 -0.097 RESID 116 (G): N 111.333 111.333 108.228 3.105 RESID 116 (G): C 176.068 176.068 175.583 0.485 RESID 116 (G): CA 46.753 46.753 46.819 -0.067 RESID 116 (G): H 8.096 8.096 8.117 -0.021 RESID 117 (W): N 121.898 121.898 121.495 0.403 RESID 117 (W): C 178.922 178.922 178.244 0.678 RESID 117 (W): CA 61.621 61.621 59.031 2.590 RESID 117 (W): CB 26.857 26.857 29.665 -2.808 RESID 117 (W): H 8.209 8.209 7.754 0.455 RESID 118 (M): N 116.542 116.542 117.711 -1.169 RESID 118 (M): C 177.388 177.388 177.187 0.201 RESID 118 (M): CA 59.236 59.236 58.780 0.456 RESID 118 (M): CB 33.926 33.926 32.932 0.994 RESID 118 (M): H 8.444 8.444 8.313 0.131 RESID 119 (T): N 105.059 105.059 108.065 -3.006 RESID 119 (T): C 173.698 173.698 174.467 -0.769 RESID 119 (T): CA 60.733 60.733 61.591 -0.858 RESID 119 (T): CB 69.513 69.513 69.120 0.393 RESID 119 (T): H 7.846 7.846 7.800 0.046 RESID 120 (H): N 123.771 123.771 122.888 0.883 RESID 120 (H): CA 56.833 56.833 56.591 0.242 RESID 120 (H): CB 28.064 28.064 31.183 -3.119 RESID 120 (H): H 7.164 7.164 7.777 -0.613 RESID 121 (N): N 119.903 119.903 119.656 0.247 RESID 121 (N): C 172.676 172.676 173.474 -0.798 RESID 121 (N): CA 48.856 48.856 50.110 -1.254 RESID 121 (N): CB 39.097 39.097 38.222 0.875 RESID 121 (N): H 7.343 7.343 7.379 -0.036 RESID 123 (P): C 177.534 177.534 176.052 1.482 RESID 123 (P): CA 63.741 63.741 63.310 0.431 RESID 123 (P): CB 31.775 31.775 32.260 -0.484 RESID 124 (I): N 122.849 122.849 121.955 0.894 RESID 124 (I): C 176.283 176.283 174.803 1.480 RESID 124 (I): CA 58.730 58.730 57.174 1.556 RESID 124 (I): CB 37.233 37.233 37.884 -0.651 RESID 124 (I): H 8.169 8.169 8.629 -0.460 RESID 125 (P): C 176.868 176.868 177.111 -0.243 RESID 125 (P): CA 62.385 62.385 62.087 0.298 RESID 125 (P): CB 27.782 27.782 29.949 -2.167 RESID 126 (V): N 116.294 116.294 118.571 -2.277 RESID 126 (V): C 176.590 176.590 177.185 -0.595 RESID 126 (V): CA 65.363 65.363 65.731 -0.368 RESID 126 (V): CB 29.835 29.835 30.456 -0.621 RESID 126 (V): H 8.970 8.970 8.107 0.863 RESID 127 (G): N 106.447 106.447 108.829 -2.382 RESID 127 (G): C 174.703 174.703 175.760 -1.057 RESID 127 (G): CA 46.749 46.749 47.242 -0.493 RESID 127 (G): H 7.652 7.652 8.604 -0.952 RESID 128 (E): N 121.623 121.623 122.121 -0.498 RESID 128 (E): C 179.564 179.564 178.948 0.616 RESID 128 (E): CA 57.803 57.803 59.094 -1.291 RESID 128 (E): CB 28.431 28.431 29.441 -1.010 RESID 128 (E): H 7.487 7.487 7.510 -0.023 RESID 129 (I): N 121.512 121.512 120.327 1.185 RESID 129 (I): C 176.160 176.160 177.291 -1.131 RESID 129 (I): CA 64.812 64.812 64.999 -0.188 RESID 129 (I): CB 37.048 37.048 37.558 -0.510 RESID 129 (I): H 7.989 7.989 8.010 -0.021 RESID 130 (Y): N 117.173 117.173 119.423 -2.250 RESID 130 (Y): C 178.253 178.253 177.102 1.151 RESID 130 (Y): CA 55.781 55.781 59.807 -4.026 RESID 130 (Y): CB 35.821 35.821 37.797 -1.976 RESID 130 (Y): H 7.165 7.165 7.633 -0.468 RESID 131 (K): N 116.783 116.783 119.456 -2.673 RESID 131 (K): C 177.704 177.704 178.627 -0.923 RESID 131 (K): CA 59.987 59.987 59.803 0.184 RESID 131 (K): CB 31.065 31.065 32.273 -1.208 RESID 131 (K): H 7.893 7.893 7.795 0.098 RESID 132 (R): N 118.109 118.109 119.958 -1.849 RESID 132 (R): C 179.163 179.163 178.733 0.430 RESID 132 (R): CA 59.443 59.443 58.977 0.466 RESID 132 (R): CB 28.311 28.311 29.445 -1.134 RESID 132 (R): H 7.444 7.444 7.813 -0.369 RESID 133 (W): N 122.208 122.208 118.621 3.587 RESID 133 (W): C 178.412 178.412 178.887 -0.475 RESID 133 (W): CA 57.982 57.982 58.948 -0.966 RESID 133 (W): CB 28.473 28.473 28.506 -0.033 RESID 133 (W): H 7.848 7.848 7.511 0.337 RESID 134 (I): N 119.377 119.377 120.012 -0.635 RESID 134 (I): C 178.229 178.229 178.278 -0.049 RESID 134 (I): CA 64.967 64.967 65.799 -0.832 RESID 134 (I): CB 36.899 36.899 37.479 -0.580 RESID 134 (I): H 8.366 8.366 7.921 0.445 RESID 135 (I): N 121.583 121.583 120.050 1.533 RESID 135 (I): C 178.458 178.458 177.979 0.479 RESID 135 (I): CA 65.759 65.759 65.656 0.103 RESID 135 (I): CB 36.560 36.560 37.645 -1.085 RESID 135 (I): H 8.721 8.721 8.092 0.629 RESID 136 (L): N 122.910 122.910 119.817 3.093 RESID 136 (L): C 180.667 180.667 179.315 1.352 RESID 136 (L): CA 58.390 58.390 58.030 0.360 RESID 136 (L): CB 40.278 40.278 41.228 -0.950 RESID 136 (L): H 8.195 8.195 8.266 -0.071 RESID 137 (G): N 108.295 108.295 107.395 0.900 RESID 137 (G): C 175.559 175.559 176.171 -0.612 RESID 137 (G): CA 47.061 47.061 47.150 -0.089 RESID 137 (G): H 8.105 8.105 8.029 0.076 RESID 138 (L): N 123.082 123.082 122.817 0.265 RESID 138 (L): C 178.850 178.850 178.797 0.053 RESID 138 (L): CA 57.568 57.568 57.749 -0.181 RESID 138 (L): CB 40.986 40.986 41.328 -0.342 RESID 138 (L): H 9.333 9.333 8.260 1.073 RESID 139 (N): N 117.938 117.938 117.612 0.326 RESID 139 (N): C 177.742 177.742 177.525 0.217 RESID 139 (N): CA 56.583 56.583 56.352 0.231 RESID 139 (N): CB 38.574 38.574 38.275 0.299 RESID 139 (N): H 8.607 8.607 8.347 0.260 RESID 140 (K): N 119.634 119.634 120.500 -0.866 RESID 140 (K): C 178.941 178.941 179.109 -0.168 RESID 140 (K): CA 59.532 59.532 59.411 0.121 RESID 140 (K): CB 31.590 31.590 32.375 -0.785 RESID 140 (K): H 7.489 7.489 7.548 -0.059 RESID 141 (I): N 120.495 120.495 120.127 0.368 RESID 141 (I): C 178.242 178.242 177.913 0.329 RESID 141 (I): CA 64.715 64.715 65.354 -0.639 RESID 141 (I): CB 37.361 37.361 38.064 -0.703 RESID 141 (I): H 7.820 7.820 7.968 -0.148 RESID 142 (V): N 118.963 118.963 118.971 -0.008 RESID 142 (V): C 178.837 178.837 177.929 0.908 RESID 142 (V): CA 65.102 65.102 65.894 -0.793 RESID 142 (V): CB 30.802 30.802 31.276 -0.474 RESID 142 (V): H 8.420 8.420 8.198 0.222 RESID 143 (R): N 118.110 118.110 120.012 -1.902 RESID 143 (R): C 177.905 177.905 178.121 -0.216 RESID 143 (R): CA 58.020 58.020 58.755 -0.735 RESID 143 (R): CB 29.103 29.103 30.719 -1.616 RESID 143 (R): H 7.513 7.513 8.017 -0.504 RESID 144 (M): N 118.063 118.063 117.238 0.825 RESID 144 (M): CA 57.002 57.002 55.354 1.648 RESID 144 (M): CB 31.937 31.937 32.466 -0.529 RESID 144 (M): H 7.708 7.708 7.616 0.092 RESID 150 (I): C 175.950 175.950 177.156 -1.206 RESID 150 (I): CA 54.937 54.937 61.805 -6.868 RESID 151 (L): N 121.739 121.739 122.772 -1.033 RESID 151 (L): C 179.081 179.081 177.334 1.747 RESID 151 (L): CA 57.887 57.887 57.541 0.346 RESID 151 (L): CB 40.276 40.276 41.967 -1.691 RESID 151 (L): H 8.088 8.088 7.860 0.228 RESID 152 (D): N 116.919 116.919 116.071 0.848 RESID 152 (D): CA 54.733 54.733 53.408 1.325 RESID 152 (D): CB 37.577 37.577 40.937 -3.360 RESID 152 (D): H 8.280 8.280 8.305 -0.025 RESID 154 (R): C 175.767 175.767 175.141 0.626 RESID 154 (R): CA 53.765 53.765 54.158 -0.393 RESID 154 (R): CB 31.828 31.828 33.095 -1.267 RESID 155 (Q): N 127.597 127.597 126.251 1.346 RESID 155 (Q): C 177.138 177.138 175.127 2.011 RESID 155 (Q): CA 55.402 55.402 55.940 -0.538 RESID 155 (Q): CB 26.369 26.369 29.394 -3.025 RESID 155 (Q): H 7.702 7.702 7.766 -0.064 RESID 156 (G): N 116.971 116.971 112.641 4.330 RESID 156 (G): C 173.487 173.487 174.992 -1.505 RESID 156 (G): CA 44.620 44.620 43.043 1.577 RESID 156 (G): H 9.766 9.766 8.483 1.283 RESID 157 (P): C 177.024 177.024 177.135 -0.111 RESID 157 (P): CA 65.236 65.236 64.706 0.530 RESID 158 (K): N 115.398 115.398 114.527 0.871 RESID 158 (K): C 175.647 175.647 175.601 0.046 RESID 158 (K): CA 53.552 53.552 55.171 -1.619 RESID 158 (K): CB 31.288 31.288 33.028 -1.740 RESID 158 (K): H 8.449 8.449 8.000 0.449 RESID 159 (E): N 126.015 126.015 121.678 4.337 RESID 159 (E): C 174.613 174.613 174.827 -0.214 RESID 159 (E): CA 53.094 53.094 53.533 -0.439 RESID 159 (E): CB 30.960 30.960 29.228 1.732 RESID 159 (E): H 6.965 6.965 7.547 -0.582 RESID 160 (P): C 177.549 177.549 177.279 0.270 RESID 160 (P): CA 62.981 62.981 63.186 -0.205 RESID 160 (P): CB 31.569 31.569 32.194 -0.625 RESID 161 (F): N 128.330 128.330 124.986 3.344 RESID 161 (F): C 176.802 176.802 176.924 -0.122 RESID 161 (F): CA 62.509 62.509 62.261 0.248 RESID 161 (F): CB 38.425 38.425 39.754 -1.329 RESID 161 (F): H 9.365 9.365 9.164 0.201 RESID 162 (R): N 115.935 115.935 117.749 -1.814 RESID 162 (R): C 177.306 177.306 177.734 -0.428 RESID 162 (R): CA 59.309 59.309 59.172 0.137 RESID 162 (R): CB 28.973 28.973 29.011 -0.038 RESID 162 (R): H 8.955 8.955 8.499 0.456 RESID 163 (D): N 119.341 119.341 120.874 -1.533 RESID 163 (D): C 178.200 178.200 178.048 0.152 RESID 163 (D): CA 56.673 56.673 56.886 -0.213 RESID 163 (D): CB 39.404 39.404 40.472 -1.068 RESID 163 (D): H 6.915 6.915 7.776 -0.861 RESID 164 (Y): N 124.517 124.517 122.092 2.425 RESID 164 (Y): C 176.010 176.010 176.882 -0.872 RESID 164 (Y): CA 59.022 59.022 61.270 -2.248 RESID 164 (Y): CB 37.334 37.334 38.042 -0.708 RESID 164 (Y): H 7.449 7.449 7.606 -0.157 RESID 165 (V): N 120.308 120.308 118.793 1.515 RESID 165 (V): C 177.809 177.809 177.578 0.231 RESID 165 (V): CA 66.119 66.119 66.744 -0.625 RESID 165 (V): CB 30.516 30.516 31.102 -0.586 RESID 165 (V): H 8.233 8.233 7.910 0.323 RESID 166 (D): N 118.556 118.556 119.063 -0.507 RESID 166 (D): C 178.967 178.967 178.281 0.686 RESID 166 (D): CA 57.397 57.397 57.523 -0.126 RESID 166 (D): CB 40.402 40.402 40.833 -0.430 RESID 166 (D): H 7.477 7.477 7.767 -0.290 RESID 167 (R): N 119.305 119.305 119.646 -0.341 RESID 167 (R): C 179.130 179.130 178.424 0.706 RESID 167 (R): CA 59.632 59.632 58.499 1.133 RESID 167 (R): CB 29.301 29.301 29.661 -0.360 RESID 167 (R): H 7.763 7.763 7.837 -0.074 RESID 168 (F): N 124.615 124.615 121.524 3.091 RESID 168 (F): CA 61.879 61.879 61.479 0.400 RESID 168 (F): H 8.964 8.964 8.518 0.446 RESID 193 (N): C 175.073 175.073 173.938 1.135 RESID 193 (N): CA 52.412 52.412 52.299 0.113 RESID 193 (N): CB 37.527 37.527 39.569 -2.042 RESID 194 (A): N 124.930 124.930 122.613 2.317 RESID 194 (A): C 175.707 175.707 176.111 -0.404 RESID 194 (A): CA 51.299 51.299 52.032 -0.734 RESID 194 (A): CB 17.885 17.885 19.584 -1.700 RESID 194 (A): H 7.170 7.170 7.425 -0.255 RESID 195 (N): N 119.594 119.594 117.748 1.846 RESID 195 (N): C 172.979 172.979 175.284 -2.305 RESID 195 (N): CA 50.967 50.967 51.722 -0.755 RESID 195 (N): CB 34.808 34.808 37.257 -2.449 RESID 195 (N): H 8.983 8.983 8.232 0.751 RESID 196 (P): C 178.957 178.957 177.775 1.182 RESID 196 (P): CA 66.313 66.313 66.100 0.213 RESID 196 (P): CB 31.188 31.188 31.774 -0.586 RESID 197 (D): N 115.874 115.874 116.062 -0.188 RESID 197 (D): C 179.114 179.114 178.193 0.921 RESID 197 (D): CA 56.882 56.882 56.705 0.178 RESID 197 (D): CB 40.320 40.320 40.174 0.146 RESID 197 (D): H 7.625 7.625 8.237 -0.612 RESID 198 (C): N 116.924 116.924 119.795 -2.871 RESID 198 (C): C 176.465 176.465 176.044 0.421 RESID 198 (C): CA 63.169 63.169 61.483 1.687 RESID 198 (C): CB 27.167 27.167 27.981 -0.814 RESID 198 (C): H 8.464 8.464 9.144 -0.680 RESID 199 (K): N 122.133 122.133 121.604 0.529 RESID 199 (K): C 178.115 178.115 178.363 -0.248 RESID 199 (K): CA 60.964 60.964 60.212 0.753 RESID 199 (K): CB 31.361 31.361 32.439 -1.078 RESID 199 (K): H 9.412 9.412 8.556 0.856 RESID 200 (T): N 113.262 113.262 112.089 1.173 RESID 200 (T): C 176.415 176.415 176.653 -0.238 RESID 200 (T): CA 66.219 66.219 65.582 0.637 RESID 200 (T): CB 68.297 68.297 68.596 -0.299 RESID 200 (T): H 7.494 7.494 7.643 -0.149 RESID 201 (I): N 122.732 122.732 121.268 1.464 RESID 201 (I): C 178.415 178.415 177.959 0.456 RESID 201 (I): CA 63.967 63.967 64.045 -0.078 RESID 201 (I): CB 37.242 37.242 37.806 -0.564 RESID 201 (I): H 6.728 6.728 7.082 -0.354 RESID 202 (L): N 119.251 119.251 120.352 -1.101 RESID 202 (L): C 180.658 180.658 178.927 1.731 RESID 202 (L): CA 57.064 57.064 57.703 -0.639 RESID 202 (L): CB 40.987 40.987 41.408 -0.421 RESID 202 (L): H 8.385 8.385 8.464 -0.079 RESID 203 (K): N 119.240 119.240 118.574 0.666 RESID 203 (K): C 178.347 178.347 177.097 1.250 RESID 203 (K): CA 58.297 58.297 57.949 0.348 RESID 203 (K): CB 30.704 30.704 32.539 -1.835 RESID 203 (K): H 8.395 8.395 8.463 -0.068 RESID 204 (A): N 120.584 120.584 121.080 -0.496 RESID 204 (A): C 178.811 178.811 177.588 1.223 RESID 204 (A): CA 52.939 52.939 51.771 1.168 RESID 204 (A): CB 17.462 17.462 19.312 -1.850 RESID 204 (A): H 7.115 7.115 7.420 -0.305 RESID 205 (L): N 118.684 118.684 120.435 -1.751 RESID 205 (L): C 178.468 178.468 177.433 1.035 RESID 205 (L): CA 55.890 55.890 54.341 1.549 RESID 205 (L): CB 41.404 41.404 42.401 -0.997 RESID 205 (L): H 7.352 7.352 7.238 0.114 RESID 206 (G): N 104.984 104.984 107.454 -2.470 RESID 206 (G): C 171.732 171.732 174.927 -3.195 RESID 206 (G): CA 43.912 43.912 44.328 -0.416 RESID 206 (G): H 7.381 7.381 8.430 -1.049 RESID 207 (P): C 178.227 178.227 177.600 0.627 RESID 207 (P): CA 63.017 63.017 63.914 -0.897 RESID 207 (P): CB 30.945 30.945 32.105 -1.160 RESID 208 (G): N 110.320 110.320 107.042 3.278 RESID 208 (G): C 174.622 174.622 173.609 1.013 RESID 208 (G): CA 44.911 44.911 44.474 0.437 RESID 208 (G): H 8.686 8.686 8.292 0.394 RESID 209 (A): N 123.707 123.707 124.486 -0.779 RESID 209 (A): C 177.737 177.737 177.201 0.536 RESID 209 (A): CA 52.003 52.003 52.428 -0.425 RESID 209 (A): CB 18.744 18.744 19.278 -0.534 RESID 209 (A): H 7.150 7.150 7.806 -0.656 RESID 210 (T): N 113.619 113.619 114.577 -0.958 RESID 210 (T): C 175.876 175.876 175.919 -0.043 RESID 210 (T): CA 60.024 60.024 61.324 -1.300 RESID 210 (T): CB 70.901 70.901 70.072 0.829 RESID 210 (T): H 8.527 8.527 7.862 0.665 RESID 211 (L): N 122.955 122.955 123.912 -0.957 RESID 211 (L): C 179.156 179.156 179.137 0.019 RESID 211 (L): CA 57.708 57.708 58.966 -1.258 RESID 211 (L): CB 40.105 40.105 41.499 -1.394 RESID 211 (L): H 8.744 8.744 8.659 0.085 RESID 212 (E): N 117.895 117.895 118.944 -1.049 RESID 212 (E): C 179.562 179.562 178.961 0.601 RESID 212 (E): CA 59.890 59.890 59.867 0.023 RESID 212 (E): CB 28.175 28.175 29.200 -1.025 RESID 212 (E): H 8.475 8.475 8.773 -0.298 RESID 213 (E): N 120.952 120.952 119.390 1.562 RESID 213 (E): C 180.145 180.145 179.114 1.031 RESID 213 (E): CA 58.972 58.972 59.036 -0.064 RESID 213 (E): CB 28.702 28.702 29.144 -0.442 RESID 213 (E): H 7.697 7.697 7.581 0.116 RESID 214 (M): N 120.336 120.336 119.625 0.711 RESID 214 (M): C 177.479 177.479 178.389 -0.910 RESID 214 (M): CA 59.799 59.799 59.875 -0.076 RESID 214 (M): CB 32.189 32.189 32.574 -0.385 RESID 214 (M): H 8.425 8.425 8.404 0.021 RESID 215 (M): N 117.288 117.288 119.341 -2.053 RESID 215 (M): C 179.727 179.727 178.114 1.613 RESID 215 (M): CA 58.940 58.940 58.603 0.337 RESID 215 (M): CB 31.779 31.779 32.106 -0.327 RESID 215 (M): H 8.724 8.724 8.392 0.332 RESID 216 (T): N 117.071 117.071 115.460 1.611 RESID 216 (T): C 176.723 176.723 177.239 -0.516 RESID 216 (T): CA 66.075 66.075 66.588 -0.513 RESID 216 (T): CB 68.086 68.086 68.686 -0.600 RESID 216 (T): H 8.249 8.249 7.995 0.254 RESID 217 (A): N 123.326 123.326 124.518 -1.192 RESID 217 (A): C 179.598 179.598 178.602 0.996 RESID 217 (A): CA 54.428 54.428 54.459 -0.031 RESID 217 (A): CB 18.026 18.026 18.497 -0.471 RESID 217 (A): H 7.888 7.888 8.165 -0.277 RESID 218 (C): N 111.345 111.345 116.235 -4.890 RESID 218 (C): C 175.569 175.569 174.113 1.456 RESID 218 (C): CA 59.945 59.945 57.859 2.086 RESID 218 (C): CB 27.627 27.627 28.328 -0.700 RESID 218 (C): H 7.323 7.323 7.634 -0.311 RESID 219 (Q): N 122.489 122.489 121.702 0.787 RESID 219 (Q): C 176.515 176.515 176.327 0.188 RESID 219 (Q): CA 57.867 57.867 57.050 0.817 RESID 219 (Q): CB 27.685 27.685 28.259 -0.574 RESID 219 (Q): H 7.449 7.449 7.394 0.055 RESID 220 (G): N 109.961 109.961 113.593 -3.632 RESID 220 (G): C 174.537 174.537 174.003 0.534 RESID 220 (G): CA 44.908 44.908 45.324 -0.416 RESID 220 (G): H 8.537 8.537 8.720 -0.183 N HA C CA CB H RESID 3 (V): -0.875 ----- -0.293 -1.970 -2.264 0.011 RESID 4 (Q): 0.362 ----- 1.107 0.007 -1.067 -0.278 RESID 5 (N): 1.536 ----- -0.139 -2.672 -0.954 -0.070 RESID 6 (L): -3.330 ----- 0.742 -0.283 -0.340 -0.574 RESID 7 (Q): -0.514 ----- -0.255 0.216 -0.384 -0.363 RESID 8 (G): 1.390 ----- 0.697 -0.034 ----- 0.198 RESID 9 (Q): 2.934 ----- -0.612 -0.981 -0.803 -0.004 RESID 10 (M): -0.731 ----- -0.118 -0.423 -0.487 -0.222 RESID 11 (V): -1.604 ----- 0.594 0.143 -1.827 0.134 RESID 12 (H): -1.419 ----- ----- 0.647 1.194 -0.020 RESID 13 (Q): -0.881 ----- -0.495 -0.617 0.802 -0.274 RESID 14 (A): -2.490 ----- 0.099 -0.596 -1.545 -0.162 RESID 15 (I): -0.924 ----- -1.892 -0.435 -0.616 -0.205 RESID 16 (S): 0.178 ----- -0.056 -1.582 -0.508 -0.082 RESID 17 (P): ----- ----- 0.791 -0.514 -0.715 ----- RESID 18 (R): -0.754 ----- 0.654 -0.530 -0.422 -0.678 RESID 19 (T): 1.357 ----- -0.642 -1.227 -0.655 0.254 RESID 20 (L): -1.619 ----- 0.149 -0.802 -1.540 -0.552 RESID 21 (N): -1.190 ----- -0.314 -0.290 -0.174 0.137 RESID 22 (A): -1.211 ----- ----- -0.686 -0.769 -0.331 RESID 23 (W): ----- ----- -2.284 -2.179 ----- ----- RESID 24 (V): 0.094 ----- 0.173 -0.016 -0.807 0.035 RESID 25 (K): -2.652 ----- -0.189 -0.546 -1.107 0.168 RESID 26 (V): ----- ----- -0.660 -1.205 ----- ----- RESID 27 (V): 1.215 ----- 1.299 -0.709 ----- -0.075 RESID 28 (E): 2.232 ----- -0.770 -0.294 -0.308 0.617 RESID 29 (E): -2.413 ----- -0.257 -0.121 -0.334 -0.033 RESID 30 (K): -4.112 ----- 1.025 0.983 1.581 0.039 RESID 31 (A): 0.254 ----- -2.630 -1.748 -1.864 0.521 RESID 32 (F): -3.901 ----- 0.142 1.809 -1.164 -0.838 RESID 33 (S): -4.252 ----- -0.885 -0.686 -0.612 -0.389 RESID 34 (P): ----- ----- 0.174 0.305 -1.029 ----- RESID 35 (E): -1.578 ----- -1.137 -0.631 -0.322 -0.271 RESID 36 (V): -1.459 ----- -1.031 -1.419 -1.042 0.349 RESID 37 (I): -0.854 ----- 0.420 0.184 -1.468 -0.078 RESID 38 (P): ----- ----- 1.141 -1.233 -1.993 ----- RESID 39 (M): -0.526 ----- -0.997 -2.034 -1.570 -0.459 RESID 40 (F): 0.046 ----- 1.760 -0.165 -1.293 -0.143 RESID 41 (S): -1.612 ----- -0.774 0.901 ----- 0.226 RESID 42 (A): -3.127 ----- 0.197 -0.381 -1.128 0.107 RESID 43 (L): ----- ----- -1.420 -1.208 ----- ----- RESID 44 (S): -2.416 ----- 0.325 0.022 0.222 -0.427 RESID 45 (E): 1.712 ----- 0.513 0.004 -0.981 -0.156 RESID 46 (G): 3.733 ----- 0.526 0.107 ----- 0.740 RESID 47 (A): -4.484 ----- 1.176 0.680 -0.110 -0.055 RESID 48 (T): -6.426 ----- -0.083 -0.816 0.254 0.701 RESID 49 (P): ----- ----- -1.600 0.417 -1.934 ----- RESID 50 (Q): -0.984 ----- 1.079 0.662 0.070 0.050 RESID 51 (D): 0.136 ----- -0.861 -0.101 0.134 0.184 RESID 52 (L): 0.193 ----- -0.151 -0.386 -2.417 -0.336 RESID 53 (N): 0.939 ----- 0.252 -0.051 -1.338 0.215 RESID 54 (T): 1.692 ----- 0.424 0.047 -1.053 0.309 RESID 55 (M): 0.253 ----- 0.107 1.941 0.176 -0.093 RESID 56 (L): 1.455 ----- -0.550 0.251 -1.188 0.523 RESID 57 (N): -1.819 ----- -0.906 -1.681 -1.167 -0.236 RESID 58 (T): -3.128 ----- -0.774 -1.321 -0.242 -0.313 RESID 59 (V): 4.529 ----- -0.175 2.991 -0.459 -0.248 RESID 60 (G): 2.208 ----- -0.753 -2.301 ----- 0.716 RESID 61 (G): 0.602 ----- -1.458 -1.164 ----- -0.155 RESID 62 (H): -2.993 ----- ----- -0.516 0.279 0.491 RESID 63 (Q): -4.376 ----- 0.908 1.080 -1.026 0.394 RESID 64 (A): 0.305 ----- 1.501 -0.151 -0.986 0.052 RESID 65 (A): 0.307 ----- -0.059 -0.747 -1.179 -0.345 RESID 66 (M): -2.926 ----- 1.261 -1.851 -2.467 -0.222 RESID 67 (Q): 0.573 ----- 0.184 -0.061 -0.913 -0.097 RESID 68 (M): 0.554 ----- 0.684 1.133 -0.148 -0.127 RESID 69 (L): 3.063 ----- -0.469 0.439 -0.524 -0.203 RESID 70 (K): -0.748 ----- 0.277 -0.739 -1.519 -0.051 RESID 71 (E): 1.064 ----- 0.091 -0.383 -1.142 0.184 RESID 72 (T): 0.747 ----- -0.758 0.160 -0.422 0.074 RESID 73 (I): -0.006 ----- -0.912 -0.231 -0.799 -0.449 RESID 74 (N): -1.131 ----- 0.743 -0.486 -0.826 -0.456 RESID 75 (E): 1.376 ----- 0.629 -0.665 -1.266 -0.017 RESID 76 (E): 1.451 ----- 0.908 -0.436 -2.027 -0.041 RESID 77 (A): 2.828 ----- -0.216 -0.582 -1.425 0.354 RESID 78 (A): -1.043 ----- 1.571 -0.496 -1.614 -0.254 RESID 79 (E): 2.348 ----- 0.148 -1.600 -1.369 0.033 RESID 80 (W): -0.448 ----- 1.912 0.951 -0.917 -0.298 RESID 81 (D): 1.730 ----- -0.045 -0.083 -0.830 0.004 RESID 82 (R): 1.659 ----- -0.093 0.587 -0.530 0.412 RESID 83 (L): -0.220 ----- -0.945 -1.577 -1.093 -0.307 RESID 84 (H): 2.153 ----- ----- -0.303 -2.526 -0.236 RESID 85 (P): ----- ----- 0.212 0.319 -1.297 ----- RESID 86 (V): -0.015 ----- 0.887 -1.430 -0.209 -0.166 RESID 87 (H): 2.300 ----- ----- 0.428 -0.993 0.439 RESID 88 (A): -1.313 ----- -0.318 -0.684 -0.901 0.042 RESID 89 (G): 0.207 ----- -2.005 0.005 ----- -0.275 RESID 90 (P): ----- ----- 0.586 0.070 -1.162 ----- RESID 91 (I): 0.553 ----- -0.564 0.341 0.253 0.031 RESID 92 (A): 0.227 ----- -1.874 -0.849 -1.497 -0.124 RESID 93 (P): ----- ----- 1.099 -1.022 -1.261 ----- RESID 94 (G): 8.435 ----- 0.472 0.061 ----- 0.506 RESID 95 (Q): 1.268 ----- 0.650 -0.685 -2.184 -0.089 RESID 96 (M): 1.275 ----- 0.628 0.734 -1.539 0.031 RESID 97 (R): -1.486 ----- -0.630 -1.480 -1.556 0.175 RESID 98 (E): -0.204 ----- -0.686 -1.158 -1.106 -0.303 RESID 99 (P): ----- ----- 0.735 0.048 ----- ----- RESID 100 (R): 1.480 ----- 0.040 -2.855 -2.333 1.286 RESID 101 (G): 8.286 ----- 0.013 0.600 ----- 2.293 RESID 102 (S): -0.987 ----- 0.834 -1.352 -1.440 0.606 RESID 103 (D): 0.332 ----- 1.799 -0.692 0.276 -0.083 RESID 104 (I): 7.085 ----- -3.812 1.255 -1.711 -0.071 RESID 105 (A): -5.632 ----- -0.036 -1.587 -1.696 -0.658 RESID 106 (G): -3.717 ----- -1.705 -1.213 ----- -0.478 RESID 107 (T): -2.726 ----- 1.299 -1.565 -0.838 0.239 RESID 108 (T): -8.619 ----- 0.185 -1.442 -0.680 -0.560 RESID 109 (S): -3.274 ----- 0.573 -2.721 0.479 -0.645 RESID 110 (T): -1.305 ----- -0.577 -1.117 0.133 0.443 RESID 111 (L): 3.718 ----- -0.137 -0.375 -0.933 0.043 RESID 112 (Q): -2.510 ----- 0.914 0.029 -1.085 -0.645 RESID 113 (E): 1.482 ----- -1.285 -0.947 -0.776 -0.106 RESID 114 (Q): -1.232 ----- -0.427 0.071 -2.039 -0.263 RESID 115 (I): -1.609 ----- 1.408 0.162 -0.339 -0.097 RESID 116 (G): 3.105 ----- 0.485 -0.067 ----- -0.021 RESID 117 (W): 0.403 ----- 0.678 2.590 -2.808 0.455 RESID 118 (M): -1.169 ----- 0.201 0.456 0.994 0.131 RESID 119 (T): -3.006 ----- -0.769 -0.858 0.393 0.046 RESID 120 (H): 0.883 ----- ----- 0.242 -3.119 -0.613 RESID 121 (N): 0.247 ----- -0.798 -1.254 0.875 -0.036 RESID 123 (P): ----- ----- 1.482 0.431 -0.484 ----- RESID 124 (I): 0.894 ----- 1.480 1.556 -0.651 -0.460 RESID 125 (P): ----- ----- -0.243 0.298 -2.167 ----- RESID 126 (V): -2.277 ----- -0.595 -0.368 -0.621 0.863 RESID 127 (G): -2.382 ----- -1.057 -0.493 ----- -0.952 RESID 128 (E): -0.498 ----- 0.616 -1.291 -1.010 -0.023 RESID 129 (I): 1.185 ----- -1.131 -0.188 -0.510 -0.021 RESID 130 (Y): -2.250 ----- 1.151 -4.026 -1.976 -0.468 RESID 131 (K): -2.673 ----- -0.923 0.184 -1.208 0.098 RESID 132 (R): -1.849 ----- 0.430 0.466 -1.134 -0.369 RESID 133 (W): 3.587 ----- -0.475 -0.966 -0.033 0.337 RESID 134 (I): -0.635 ----- -0.049 -0.832 -0.580 0.445 RESID 135 (I): 1.533 ----- 0.479 0.103 -1.085 0.629 RESID 136 (L): 3.093 ----- 1.352 0.360 -0.950 -0.071 RESID 137 (G): 0.900 ----- -0.612 -0.089 ----- 0.076 RESID 138 (L): 0.265 ----- 0.053 -0.181 -0.342 1.073 RESID 139 (N): 0.326 ----- 0.217 0.231 0.299 0.260 RESID 140 (K): -0.866 ----- -0.168 0.121 -0.785 -0.059 RESID 141 (I): 0.368 ----- 0.329 -0.639 -0.703 -0.148 RESID 142 (V): -0.008 ----- 0.908 -0.793 -0.474 0.222 RESID 143 (R): -1.902 ----- -0.216 -0.735 -1.616 -0.504 RESID 144 (M): 0.825 ----- ----- 1.648 -0.529 0.092 RESID 150 (I): ----- ----- -1.206 -6.868 ----- ----- RESID 151 (L): -1.033 ----- 1.747 0.346 -1.691 0.228 RESID 152 (D): 0.848 ----- ----- 1.325 -3.360 -0.025 RESID 154 (R): ----- ----- 0.626 -0.393 -1.267 ----- RESID 155 (Q): 1.346 ----- 2.011 -0.538 -3.025 -0.064 RESID 156 (G): 4.330 ----- -1.505 1.577 ----- 1.283 RESID 157 (P): ----- ----- -0.111 0.530 ----- ----- RESID 158 (K): 0.871 ----- 0.046 -1.619 -1.740 0.449 RESID 159 (E): 4.337 ----- -0.214 -0.439 1.732 -0.582 RESID 160 (P): ----- ----- 0.270 -0.205 -0.625 ----- RESID 161 (F): 3.344 ----- -0.122 0.248 -1.329 0.201 RESID 162 (R): -1.814 ----- -0.428 0.137 -0.038 0.456 RESID 163 (D): -1.533 ----- 0.152 -0.213 -1.068 -0.861 RESID 164 (Y): 2.425 ----- -0.872 -2.248 -0.708 -0.157 RESID 165 (V): 1.515 ----- 0.231 -0.625 -0.586 0.323 RESID 166 (D): -0.507 ----- 0.686 -0.126 -0.430 -0.290 RESID 167 (R): -0.341 ----- 0.706 1.133 -0.360 -0.074 RESID 168 (F): 3.091 ----- ----- 0.400 ----- 0.446 RESID 193 (N): ----- ----- 1.135 0.113 -2.042 ----- RESID 194 (A): 2.317 ----- -0.404 -0.734 -1.700 -0.255 RESID 195 (N): 1.846 ----- -2.305 -0.755 -2.449 0.751 RESID 196 (P): ----- ----- 1.182 0.213 -0.586 ----- RESID 197 (D): -0.188 ----- 0.921 0.178 0.146 -0.612 RESID 198 (C): -2.871 ----- 0.421 1.687 -0.814 -0.680 RESID 199 (K): 0.529 ----- -0.248 0.753 -1.078 0.856 RESID 200 (T): 1.173 ----- -0.238 0.637 -0.299 -0.149 RESID 201 (I): 1.464 ----- 0.456 -0.078 -0.564 -0.354 RESID 202 (L): -1.101 ----- 1.731 -0.639 -0.421 -0.079 RESID 203 (K): 0.666 ----- 1.250 0.348 -1.835 -0.068 RESID 204 (A): -0.496 ----- 1.223 1.168 -1.850 -0.305 RESID 205 (L): -1.751 ----- 1.035 1.549 -0.997 0.114 RESID 206 (G): -2.470 ----- -3.195 -0.416 ----- -1.049 RESID 207 (P): ----- ----- 0.627 -0.897 -1.160 ----- RESID 208 (G): 3.278 ----- 1.013 0.437 ----- 0.394 RESID 209 (A): -0.779 ----- 0.536 -0.425 -0.534 -0.656 RESID 210 (T): -0.958 ----- -0.043 -1.300 0.829 0.665 RESID 211 (L): -0.957 ----- 0.019 -1.258 -1.394 0.085 RESID 212 (E): -1.049 ----- 0.601 0.023 -1.025 -0.298 RESID 213 (E): 1.562 ----- 1.031 -0.064 -0.442 0.116 RESID 214 (M): 0.711 ----- -0.910 -0.076 -0.385 0.021 RESID 215 (M): -2.053 ----- 1.613 0.337 -0.327 0.332 RESID 216 (T): 1.611 ----- -0.516 -0.513 -0.600 0.254 RESID 217 (A): -1.192 ----- 0.996 -0.031 -0.471 -0.277 RESID 218 (C): -4.890 ----- 1.456 2.086 -0.700 -0.311 RESID 219 (Q): 0.787 ----- 0.188 0.817 -0.574 0.055 RESID 220 (G): -3.632 ----- 0.534 -0.416 ----- -0.183 DATA CS_STAT_INFO N RMS: 2.430 ppm Count: 168 Average Difference: 0.087 +/- 2.436 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.976 ppm Count: 179 Average Difference: -0.063 +/- 0.976 ppm DATA CS_STAT_INFO CA RMS: 1.141 ppm Count: 188 Average Difference: 0.308 +/- 1.101 ppm DATA CS_STAT_INFO CB RMS: 1.266 ppm Count: 164 Average Difference: 0.911 +/- 0.882 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 168 Average Difference: -0.001 +/- 0.443 ppm ############################################################################ For conformer 85: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 118.292 3.505 RESID 2 (I): C 175.076 175.076 174.384 0.692 RESID 2 (I): CA 60.065 60.065 58.624 1.441 RESID 2 (I): CB 36.922 36.922 39.869 -2.947 RESID 2 (I): H 8.833 8.833 8.104 0.729 RESID 3 (V): N 123.386 123.386 124.134 -0.748 RESID 3 (V): C 173.600 173.600 173.965 -0.365 RESID 3 (V): CA 58.889 58.889 60.291 -1.402 RESID 3 (V): CB 34.329 34.329 36.412 -2.083 RESID 3 (V): H 8.866 8.866 8.915 -0.049 RESID 4 (Q): N 122.509 122.509 122.173 0.336 RESID 4 (Q): C 176.878 176.878 176.114 0.764 RESID 4 (Q): CA 54.598 54.598 54.496 0.102 RESID 4 (Q): CB 29.830 29.830 30.562 -0.732 RESID 4 (Q): H 8.295 8.295 8.490 -0.195 RESID 5 (N): N 124.919 124.919 123.171 1.748 RESID 5 (N): C 177.265 177.265 177.283 -0.018 RESID 5 (N): CA 50.735 50.735 53.446 -2.711 RESID 5 (N): CB 38.044 38.044 38.942 -0.898 RESID 5 (N): H 8.826 8.826 8.930 -0.104 RESID 6 (L): N 119.054 119.054 122.974 -3.920 RESID 6 (L): C 178.117 178.117 177.030 1.087 RESID 6 (L): CA 57.091 57.091 57.460 -0.369 RESID 6 (L): CB 40.486 40.486 41.514 -1.028 RESID 6 (L): H 8.122 8.122 8.670 -0.548 RESID 7 (Q): N 116.418 116.418 116.967 -0.549 RESID 7 (Q): C 176.219 176.219 176.209 0.010 RESID 7 (Q): CA 55.744 55.744 55.603 0.141 RESID 7 (Q): CB 27.704 27.704 28.286 -0.582 RESID 7 (Q): H 7.508 7.508 7.919 -0.411 RESID 8 (G): N 108.195 108.195 105.987 2.208 RESID 8 (G): C 174.173 174.173 173.609 0.564 RESID 8 (G): CA 44.989 44.989 44.932 0.056 RESID 8 (G): H 8.030 8.030 7.694 0.336 RESID 9 (Q): N 120.479 120.479 119.594 0.885 RESID 9 (Q): C 175.131 175.131 175.365 -0.234 RESID 9 (Q): CA 53.889 53.889 55.461 -1.572 RESID 9 (Q): CB 28.735 28.735 29.623 -0.888 RESID 9 (Q): H 7.856 7.856 8.002 -0.146 RESID 10 (M): N 121.290 121.290 124.341 -3.051 RESID 10 (M): C 175.928 175.928 175.941 -0.013 RESID 10 (M): CA 53.759 53.759 55.280 -1.521 RESID 10 (M): CB 30.347 30.347 31.733 -1.386 RESID 10 (M): H 8.403 8.403 8.532 -0.129 RESID 11 (V): N 120.364 120.364 121.488 -1.124 RESID 11 (V): C 174.208 174.208 173.722 0.486 RESID 11 (V): CA 59.235 59.235 58.555 0.680 RESID 11 (V): CB 34.606 34.606 36.660 -2.054 RESID 11 (V): H 9.036 9.036 8.758 0.278 RESID 12 (H): N 121.877 121.877 123.626 -1.749 RESID 12 (H): CA 56.827 56.827 56.315 0.512 RESID 12 (H): CB 31.713 31.713 30.608 1.105 RESID 12 (H): H 8.642 8.642 8.689 -0.047 RESID 13 (Q): N 126.102 126.102 126.942 -0.840 RESID 13 (Q): C 173.703 173.703 174.319 -0.616 RESID 13 (Q): CA 53.626 53.626 54.266 -0.640 RESID 13 (Q): CB 31.524 31.524 30.858 0.666 RESID 13 (Q): H 7.905 7.905 7.861 0.044 RESID 14 (A): N 125.798 125.798 126.223 -0.425 RESID 14 (A): C 178.115 178.115 177.858 0.257 RESID 14 (A): CA 51.739 51.739 52.292 -0.553 RESID 14 (A): CB 18.009 18.009 19.622 -1.613 RESID 14 (A): H 8.248 8.248 8.420 -0.172 RESID 15 (I): N 121.853 121.853 122.451 -0.598 RESID 15 (I): C 174.670 174.670 176.809 -2.139 RESID 15 (I): CA 61.604 61.604 61.093 0.511 RESID 15 (I): CB 37.613 37.613 37.351 0.262 RESID 15 (I): H 8.207 8.207 8.505 -0.298 RESID 16 (S): N 123.681 123.681 123.467 0.214 RESID 16 (S): C 174.298 174.298 174.197 0.101 RESID 16 (S): CA 55.823 55.823 57.385 -1.562 RESID 16 (S): CB 63.057 63.057 63.657 -0.600 RESID 16 (S): H 8.391 8.391 8.439 -0.048 RESID 17 (P): C 178.827 178.827 178.249 0.578 RESID 17 (P): CA 65.038 65.038 65.432 -0.394 RESID 17 (P): CB 31.142 31.142 31.851 -0.709 RESID 18 (R): N 116.467 116.467 117.167 -0.700 RESID 18 (R): C 179.351 179.351 178.632 0.719 RESID 18 (R): CA 58.853 58.853 59.815 -0.962 RESID 18 (R): CB 28.926 28.926 29.818 -0.892 RESID 18 (R): H 7.914 7.914 8.652 -0.738 RESID 19 (T): N 119.838 119.838 118.530 1.308 RESID 19 (T): C 175.796 175.796 176.480 -0.684 RESID 19 (T): CA 65.919 65.919 66.523 -0.604 RESID 19 (T): CB 67.762 67.762 68.636 -0.874 RESID 19 (T): H 7.620 7.620 7.334 0.286 RESID 20 (L): N 121.383 121.383 122.819 -1.436 RESID 20 (L): C 178.591 178.591 178.399 0.192 RESID 20 (L): CA 57.802 57.802 58.308 -0.506 RESID 20 (L): CB 40.426 40.426 41.885 -1.459 RESID 20 (L): H 7.963 7.963 8.493 -0.530 RESID 21 (N): N 116.284 116.284 117.679 -1.395 RESID 21 (N): C 177.526 177.526 177.640 -0.114 RESID 21 (N): CA 55.679 55.679 55.951 -0.272 RESID 21 (N): CB 37.657 37.657 38.146 -0.489 RESID 21 (N): H 8.518 8.518 8.353 0.165 RESID 22 (A): N 122.464 122.464 123.417 -0.953 RESID 22 (A): CA 54.486 54.486 55.189 -0.703 RESID 22 (A): CB 17.409 17.409 18.143 -0.734 RESID 22 (A): H 7.686 7.686 7.953 -0.267 RESID 23 (W): C 175.906 175.906 178.098 -2.192 RESID 23 (W): CA 58.118 58.118 59.998 -1.880 RESID 24 (V): N 118.364 118.364 119.477 -1.113 RESID 24 (V): C 178.306 178.306 177.469 0.837 RESID 24 (V): CA 66.121 66.121 65.797 0.324 RESID 24 (V): CB 30.675 30.675 31.811 -1.136 RESID 24 (V): H 8.211 8.211 8.209 0.002 RESID 25 (K): N 118.058 118.058 120.487 -2.429 RESID 25 (K): C 178.704 178.704 178.476 0.228 RESID 25 (K): CA 58.386 58.386 58.342 0.044 RESID 25 (K): CB 30.792 30.792 31.766 -0.974 RESID 25 (K): H 7.664 7.664 7.544 0.120 RESID 26 (V): C 177.469 177.469 177.954 -0.485 RESID 26 (V): CA 65.601 65.601 66.855 -1.254 RESID 27 (V): N 120.450 120.450 119.110 1.340 RESID 27 (V): C 179.017 179.017 177.793 1.224 RESID 27 (V): CA 65.332 65.332 66.272 -0.940 RESID 27 (V): H 7.267 7.267 7.367 -0.100 RESID 28 (E): N 120.013 120.013 119.074 0.939 RESID 28 (E): C 178.548 178.548 179.265 -0.717 RESID 28 (E): CA 58.829 58.829 59.275 -0.446 RESID 28 (E): CB 28.996 28.996 29.601 -0.605 RESID 28 (E): H 8.152 8.152 7.564 0.588 RESID 29 (E): N 116.341 116.341 117.738 -1.397 RESID 29 (E): C 178.425 178.425 178.598 -0.173 RESID 29 (E): CA 58.074 58.074 57.808 0.266 RESID 29 (E): CB 29.963 29.963 30.307 -0.344 RESID 29 (E): H 8.016 8.016 8.068 -0.052 RESID 30 (K): N 115.917 115.917 119.519 -3.602 RESID 30 (K): C 176.723 176.723 175.900 0.823 RESID 30 (K): CA 54.979 54.979 53.950 1.029 RESID 30 (K): CB 31.428 31.428 30.346 1.081 RESID 30 (K): H 8.305 8.305 8.225 0.080 RESID 31 (A): N 123.568 123.568 123.370 0.198 RESID 31 (A): C 174.002 174.002 176.710 -2.708 RESID 31 (A): CA 52.659 52.659 54.446 -1.787 RESID 31 (A): CB 16.561 16.561 18.510 -1.949 RESID 31 (A): H 7.776 7.776 7.290 0.486 RESID 32 (F): N 113.734 113.734 117.239 -3.505 RESID 32 (F): C 174.655 174.655 174.595 0.060 RESID 32 (F): CA 57.609 57.609 55.906 1.704 RESID 32 (F): CB 36.684 36.684 38.065 -1.381 RESID 32 (F): H 7.165 7.165 8.113 -0.948 RESID 33 (S): N 114.771 114.771 117.752 -2.981 RESID 33 (S): C 173.330 173.330 174.560 -1.230 RESID 33 (S): CA 56.575 56.575 55.594 0.981 RESID 33 (S): CB 62.710 62.710 63.991 -1.281 RESID 33 (S): H 7.103 7.103 7.526 -0.423 RESID 34 (P): C 178.587 178.587 178.011 0.576 RESID 34 (P): CA 65.758 65.758 65.179 0.579 RESID 34 (P): CB 30.853 30.853 31.688 -0.835 RESID 35 (E): N 116.146 116.146 117.692 -1.546 RESID 35 (E): C 177.344 177.344 178.673 -1.329 RESID 35 (E): CA 58.325 58.325 58.681 -0.356 RESID 35 (E): CB 28.896 28.896 28.903 -0.007 RESID 35 (E): H 8.524 8.524 7.837 0.687 RESID 36 (V): N 117.234 117.234 119.922 -2.688 RESID 36 (V): C 176.812 176.812 177.736 -0.924 RESID 36 (V): CA 64.662 64.662 66.114 -1.452 RESID 36 (V): CB 30.815 30.815 31.701 -0.886 RESID 36 (V): H 8.182 8.182 7.961 0.221 RESID 37 (I): N 119.576 119.576 120.442 -0.866 RESID 37 (I): C 175.364 175.364 174.960 0.404 RESID 37 (I): CA 67.294 67.294 67.115 0.179 RESID 37 (I): CB 34.073 34.073 35.547 -1.474 RESID 37 (I): H 7.438 7.438 7.526 -0.088 RESID 38 (P): C 180.208 180.208 178.922 1.286 RESID 38 (P): CA 64.949 64.949 66.026 -1.077 RESID 38 (P): CB 29.647 29.647 31.382 -1.735 RESID 39 (M): N 116.366 116.366 116.963 -0.597 RESID 39 (M): C 177.328 177.328 178.514 -1.186 RESID 39 (M): CA 57.774 57.774 57.785 -0.011 RESID 39 (M): CB 31.107 31.107 31.880 -0.773 RESID 39 (M): H 7.018 7.018 7.572 -0.554 RESID 40 (F): N 120.980 120.980 121.158 -0.178 RESID 40 (F): C 178.739 178.739 177.603 1.136 RESID 40 (F): CA 61.458 61.458 61.405 0.053 RESID 40 (F): CB 37.615 37.615 38.762 -1.147 RESID 40 (F): H 8.748 8.748 9.025 -0.277 RESID 41 (S): N 114.837 114.837 114.905 -0.068 RESID 41 (S): C 175.784 175.784 176.424 -0.640 RESID 41 (S): CA 61.979 61.979 61.432 0.547 RESID 41 (S): H 8.327 8.327 8.068 0.259 RESID 42 (A): N 122.409 122.409 123.996 -1.587 RESID 42 (A): C 180.423 180.423 180.349 0.074 RESID 42 (A): CA 54.191 54.191 54.688 -0.497 RESID 42 (A): CB 17.418 17.418 18.649 -1.231 RESID 42 (A): H 7.703 7.703 7.518 0.185 RESID 43 (L): C 176.663 176.663 178.217 -1.554 RESID 43 (L): CA 55.701 55.701 56.854 -1.153 RESID 44 (S): N 109.630 109.630 112.152 -2.522 RESID 44 (S): C 174.789 174.789 173.370 1.419 RESID 44 (S): CA 57.060 57.060 57.281 -0.221 RESID 44 (S): CB 62.801 62.801 62.272 0.529 RESID 44 (S): H 7.083 7.083 7.516 -0.433 RESID 45 (E): N 125.573 125.573 122.652 2.921 RESID 45 (E): C 178.209 178.209 177.787 0.422 RESID 45 (E): CA 57.828 57.828 57.704 0.124 RESID 45 (E): CB 28.286 28.286 29.600 -1.314 RESID 45 (E): H 7.005 7.005 7.159 -0.154 RESID 46 (G): N 115.883 115.883 112.280 3.603 RESID 46 (G): C 174.335 174.335 173.731 0.604 RESID 46 (G): CA 45.438 45.438 45.250 0.188 RESID 46 (G): H 9.218 9.218 8.565 0.653 RESID 47 (A): N 120.289 120.289 124.820 -4.531 RESID 47 (A): C 178.457 178.457 177.203 1.254 RESID 47 (A): CA 52.699 52.699 52.045 0.654 RESID 47 (A): CB 19.300 19.300 19.461 -0.161 RESID 47 (A): H 7.425 7.425 7.485 -0.060 RESID 48 (T): N 109.456 109.456 116.015 -6.559 RESID 48 (T): C 174.625 174.625 174.731 -0.106 RESID 48 (T): CA 59.497 59.497 60.163 -0.666 RESID 48 (T): CB 68.913 68.913 68.418 0.495 RESID 48 (T): H 8.714 8.714 8.040 0.674 RESID 49 (P): C 176.943 176.943 178.483 -1.540 RESID 49 (P): CA 66.751 66.751 66.326 0.425 RESID 49 (P): CB 29.736 29.736 31.683 -1.947 RESID 50 (Q): N 116.430 116.430 117.311 -0.881 RESID 50 (Q): C 178.919 178.919 177.863 1.056 RESID 50 (Q): CA 59.693 59.693 59.005 0.688 RESID 50 (Q): CB 28.084 28.084 27.995 0.089 RESID 50 (Q): H 8.343 8.343 8.474 -0.131 RESID 51 (D): N 120.777 120.777 120.601 0.176 RESID 51 (D): C 178.224 178.224 179.086 -0.862 RESID 51 (D): CA 57.243 57.243 57.377 -0.134 RESID 51 (D): CB 40.659 40.659 40.543 0.116 RESID 51 (D): H 7.911 7.911 7.717 0.194 RESID 52 (L): N 120.348 120.348 119.040 1.308 RESID 52 (L): C 178.982 178.982 178.816 0.166 RESID 52 (L): CA 57.719 57.719 58.230 -0.511 RESID 52 (L): CB 39.370 39.370 41.818 -2.448 RESID 52 (L): H 8.047 8.047 8.373 -0.326 RESID 53 (N): N 118.184 118.184 117.347 0.837 RESID 53 (N): C 178.149 178.149 177.488 0.661 RESID 53 (N): CA 56.040 56.040 55.870 0.170 RESID 53 (N): CB 36.716 36.716 37.343 -0.627 RESID 53 (N): H 8.598 8.598 8.458 0.140 RESID 54 (T): N 120.221 120.221 118.429 1.792 RESID 54 (T): C 177.093 177.093 176.805 0.288 RESID 54 (T): CA 66.747 66.747 66.829 -0.082 RESID 54 (T): CB 67.605 67.605 68.642 -1.037 RESID 54 (T): H 8.376 8.376 8.015 0.361 RESID 55 (M): N 120.351 120.351 119.505 0.846 RESID 55 (M): C 179.471 179.471 178.667 0.804 RESID 55 (M): CA 59.922 59.922 57.188 2.735 RESID 55 (M): CB 32.091 32.091 31.527 0.564 RESID 55 (M): H 7.899 7.899 8.006 -0.107 RESID 56 (L): N 121.056 121.056 120.269 0.787 RESID 56 (L): C 178.977 178.977 179.585 -0.608 RESID 56 (L): CA 57.792 57.792 57.790 0.002 RESID 56 (L): CB 40.223 40.223 41.320 -1.097 RESID 56 (L): H 8.531 8.531 8.061 0.470 RESID 57 (N): N 116.462 116.462 118.238 -1.776 RESID 57 (N): C 177.102 177.102 178.127 -1.025 RESID 57 (N): CA 54.773 54.773 56.430 -1.657 RESID 57 (N): CB 37.592 37.592 38.611 -1.019 RESID 57 (N): H 8.376 8.376 8.611 -0.235 RESID 58 (T): N 111.759 111.759 115.894 -4.135 RESID 58 (T): C 174.958 174.958 175.535 -0.577 RESID 58 (T): CA 63.640 63.640 65.433 -1.793 RESID 58 (T): CB 69.069 69.069 69.427 -0.358 RESID 58 (T): H 7.485 7.485 7.785 -0.300 RESID 59 (V): N 120.111 120.111 116.108 4.003 RESID 59 (V): C 175.994 175.994 176.130 -0.136 RESID 59 (V): CA 62.564 62.564 59.744 2.820 RESID 59 (V): CB 30.523 30.523 30.781 -0.258 RESID 59 (V): H 7.304 7.304 7.551 -0.247 RESID 60 (G): N 113.268 113.268 111.087 2.181 RESID 60 (G): C 174.472 174.472 175.230 -0.758 RESID 60 (G): CA 44.892 44.892 47.168 -2.276 RESID 60 (G): H 8.192 8.192 7.464 0.728 RESID 61 (G): N 108.982 108.982 107.909 1.073 RESID 61 (G): C 173.931 173.931 175.324 -1.393 RESID 61 (G): CA 44.891 44.891 45.849 -0.958 RESID 61 (G): H 8.208 8.208 8.255 -0.047 RESID 62 (H): N 119.366 119.366 122.229 -2.863 RESID 62 (H): CA 55.375 55.375 55.722 -0.347 RESID 62 (H): CB 28.338 28.338 27.833 0.505 RESID 62 (H): H 8.250 8.250 7.622 0.628 RESID 63 (Q): N 120.109 120.109 124.266 -4.157 RESID 63 (Q): C 178.616 178.616 177.536 1.080 RESID 63 (Q): CA 60.120 60.120 59.702 0.418 RESID 63 (Q): CB 27.520 27.520 28.886 -1.366 RESID 63 (Q): H 8.314 8.314 7.939 0.375 RESID 64 (A): N 122.074 122.074 122.049 0.025 RESID 64 (A): C 180.645 180.645 178.937 1.708 RESID 64 (A): CA 54.781 54.781 54.816 -0.035 RESID 64 (A): CB 16.830 16.830 18.041 -1.211 RESID 64 (A): H 8.641 8.641 8.466 0.175 RESID 65 (A): N 122.037 122.037 120.684 1.353 RESID 65 (A): C 179.165 179.165 178.978 0.187 RESID 65 (A): CA 54.300 54.300 54.721 -0.421 RESID 65 (A): CB 17.403 17.403 18.340 -0.937 RESID 65 (A): H 7.947 7.947 7.907 0.040 RESID 66 (M): N 115.905 115.905 119.082 -3.177 RESID 66 (M): C 179.427 179.427 178.126 1.301 RESID 66 (M): CA 56.210 56.210 58.072 -1.862 RESID 66 (M): CB 29.680 29.680 31.868 -2.188 RESID 66 (M): H 8.328 8.328 8.487 -0.159 RESID 67 (Q): N 120.620 120.620 119.347 1.273 RESID 67 (Q): C 178.381 178.381 178.346 0.035 RESID 67 (Q): CA 58.494 58.494 59.213 -0.719 RESID 67 (Q): CB 26.902 26.902 28.628 -1.726 RESID 67 (Q): H 8.177 8.177 8.180 -0.003 RESID 68 (M): N 119.708 119.708 118.736 0.972 RESID 68 (M): C 179.669 179.669 178.969 0.700 RESID 68 (M): CA 58.422 58.422 59.390 -0.968 RESID 68 (M): CB 31.717 31.717 32.753 -1.036 RESID 68 (M): H 7.565 7.565 7.729 -0.164 RESID 69 (L): N 123.233 123.233 119.844 3.389 RESID 69 (L): C 178.454 178.454 178.801 -0.347 RESID 69 (L): CA 58.509 58.509 57.977 0.532 RESID 69 (L): CB 40.712 40.712 41.253 -0.541 RESID 69 (L): H 8.292 8.292 8.403 -0.111 RESID 70 (K): N 119.545 119.545 120.421 -0.876 RESID 70 (K): C 178.891 178.891 178.717 0.174 RESID 70 (K): CA 59.369 59.369 60.361 -0.993 RESID 70 (K): CB 30.800 30.800 32.336 -1.536 RESID 70 (K): H 8.309 8.309 8.401 -0.092 RESID 71 (E): N 119.052 119.052 118.052 1.000 RESID 71 (E): C 179.463 179.463 179.559 -0.096 RESID 71 (E): CA 59.085 59.085 59.311 -0.226 RESID 71 (E): CB 28.395 28.395 29.574 -1.179 RESID 71 (E): H 8.167 8.167 7.964 0.203 RESID 72 (T): N 117.959 117.959 116.673 1.286 RESID 72 (T): C 175.916 175.916 176.338 -0.422 RESID 72 (T): CA 66.929 66.929 67.169 -0.240 RESID 72 (T): CB 68.245 68.245 68.718 -0.472 RESID 72 (T): H 7.798 7.798 7.705 0.093 RESID 73 (I): N 122.304 122.304 121.930 0.374 RESID 73 (I): C 176.862 176.862 177.559 -0.697 RESID 73 (I): CA 65.578 65.578 65.739 -0.161 RESID 73 (I): CB 37.005 37.005 37.786 -0.781 RESID 73 (I): H 8.264 8.264 8.681 -0.417 RESID 74 (N): N 116.969 116.969 118.679 -1.710 RESID 74 (N): C 178.642 178.642 177.192 1.450 RESID 74 (N): CA 55.608 55.608 56.835 -1.227 RESID 74 (N): CB 36.993 36.993 38.124 -1.131 RESID 74 (N): H 8.168 8.168 8.645 -0.477 RESID 75 (E): N 122.119 122.119 121.112 1.007 RESID 75 (E): C 179.549 179.549 178.813 0.736 RESID 75 (E): CA 58.922 58.922 59.030 -0.108 RESID 75 (E): CB 28.408 28.408 29.365 -0.957 RESID 75 (E): H 7.917 7.917 7.901 0.016 RESID 76 (E): N 120.864 120.864 118.874 1.990 RESID 76 (E): C 179.419 179.419 178.499 0.920 RESID 76 (E): CA 57.666 57.666 58.384 -0.718 RESID 76 (E): CB 26.090 26.090 28.341 -2.251 RESID 76 (E): H 8.093 8.093 8.138 -0.045 RESID 77 (A): N 124.313 124.313 121.278 3.035 RESID 77 (A): C 178.886 178.886 179.579 -0.693 RESID 77 (A): CA 54.409 54.409 54.864 -0.455 RESID 77 (A): CB 16.646 16.646 17.982 -1.336 RESID 77 (A): H 8.252 8.252 7.926 0.326 RESID 78 (A): N 119.677 119.677 120.574 -0.897 RESID 78 (A): C 181.363 181.363 179.710 1.653 RESID 78 (A): CA 54.216 54.216 54.928 -0.712 RESID 78 (A): CB 16.780 16.780 18.241 -1.461 RESID 78 (A): H 7.448 7.448 7.721 -0.273 RESID 79 (E): N 121.439 121.439 119.858 1.581 RESID 79 (E): C 178.435 178.435 178.079 0.356 RESID 79 (E): CA 58.108 58.108 58.495 -0.387 RESID 79 (E): CB 28.086 28.086 29.390 -1.304 RESID 79 (E): H 7.703 7.703 7.671 0.032 RESID 80 (W): N 121.542 121.542 121.223 0.319 RESID 80 (W): C 179.638 179.638 178.531 1.107 RESID 80 (W): CA 61.332 61.332 60.559 0.773 RESID 80 (W): CB 28.839 28.839 29.471 -0.632 RESID 80 (W): H 8.403 8.403 8.647 -0.244 RESID 81 (D): N 120.032 120.032 119.882 0.150 RESID 81 (D): C 178.560 178.560 177.973 0.587 RESID 81 (D): CA 57.136 57.136 57.150 -0.014 RESID 81 (D): CB 38.998 38.998 40.846 -1.848 RESID 81 (D): H 8.160 8.160 8.225 -0.065 RESID 82 (R): N 121.010 121.010 118.874 2.136 RESID 82 (R): C 178.218 178.218 178.254 -0.036 RESID 82 (R): CA 58.773 58.773 58.076 0.697 RESID 82 (R): CB 29.634 29.634 29.899 -0.265 RESID 82 (R): H 7.773 7.773 7.410 0.363 RESID 83 (L): N 117.073 117.073 115.180 1.893 RESID 83 (L): C 176.303 176.303 176.608 -0.305 RESID 83 (L): CA 54.728 54.728 56.165 -1.437 RESID 83 (L): CB 41.595 41.595 42.286 -0.691 RESID 83 (L): H 7.524 7.524 7.748 -0.224 RESID 84 (H): N 117.332 117.332 115.742 1.590 RESID 84 (H): CA 52.667 52.667 52.834 -0.168 RESID 84 (H): CB 26.492 26.492 28.528 -2.036 RESID 84 (H): H 7.605 7.605 7.783 -0.178 RESID 85 (P): C 177.121 177.121 176.316 0.805 RESID 85 (P): CA 62.693 62.693 62.238 0.455 RESID 85 (P): CB 30.970 30.970 32.370 -1.400 RESID 86 (V): N 121.026 121.026 121.495 -0.469 RESID 86 (V): C 176.285 176.285 174.792 1.493 RESID 86 (V): CA 61.702 61.702 62.857 -1.155 RESID 86 (V): CB 31.980 31.980 32.347 -0.367 RESID 86 (V): H 8.128 8.128 8.256 -0.128 RESID 87 (H): N 125.331 125.331 126.395 -1.064 RESID 87 (H): CA 55.413 55.413 55.465 -0.052 RESID 87 (H): CB 29.192 29.192 30.771 -1.579 RESID 87 (H): H 8.764 8.764 8.539 0.225 RESID 88 (A): N 127.669 127.669 127.551 0.118 RESID 88 (A): C 177.486 177.486 177.674 -0.188 RESID 88 (A): CA 51.838 51.838 52.683 -0.845 RESID 88 (A): CB 18.382 18.382 19.150 -0.768 RESID 88 (A): H 8.390 8.390 8.564 -0.174 RESID 89 (G): N 109.329 109.329 108.913 0.416 RESID 89 (G): C 171.236 171.236 172.807 -1.571 RESID 89 (G): CA 43.948 43.948 44.134 -0.186 RESID 89 (G): H 7.941 7.941 8.192 -0.251 RESID 90 (P): C 176.958 176.958 176.257 0.701 RESID 90 (P): CA 62.511 62.511 62.961 -0.450 RESID 90 (P): CB 31.228 31.228 32.626 -1.398 RESID 91 (I): N 122.182 122.182 116.898 5.284 RESID 91 (I): C 175.783 175.783 175.795 -0.012 RESID 91 (I): CA 59.715 59.715 60.040 -0.325 RESID 91 (I): CB 37.690 37.690 38.930 -1.240 RESID 91 (I): H 8.241 8.241 7.959 0.282 RESID 92 (A): N 130.752 130.752 129.640 1.112 RESID 92 (A): C 175.049 175.049 177.082 -2.033 RESID 92 (A): CA 50.053 50.053 50.950 -0.897 RESID 92 (A): CB 17.025 17.025 18.306 -1.281 RESID 92 (A): H 8.263 8.263 9.265 -1.002 RESID 93 (P): C 178.175 178.175 177.242 0.933 RESID 93 (P): CA 63.531 63.531 64.613 -1.082 RESID 93 (P): CB 30.598 30.598 31.827 -1.229 RESID 94 (G): N 112.274 112.274 103.966 8.308 RESID 94 (G): C 174.269 174.269 173.941 0.328 RESID 94 (G): CA 44.950 44.950 45.050 -0.100 RESID 94 (G): H 8.613 8.613 8.483 0.130 RESID 95 (Q): N 120.049 120.049 119.411 0.638 RESID 95 (Q): C 175.195 175.195 174.928 0.267 RESID 95 (Q): CA 54.181 54.181 54.814 -0.633 RESID 95 (Q): CB 28.964 28.964 31.790 -2.826 RESID 95 (Q): H 7.788 7.788 7.892 -0.104 RESID 96 (M): N 121.542 121.542 120.913 0.629 RESID 96 (M): C 176.075 176.075 175.337 0.738 RESID 96 (M): CA 54.302 54.302 54.731 -0.429 RESID 96 (M): CB 33.487 33.487 34.948 -1.461 RESID 96 (M): H 8.414 8.414 8.473 -0.059 RESID 97 (R): N 123.895 123.895 126.297 -2.402 RESID 97 (R): C 174.886 174.886 175.899 -1.013 RESID 97 (R): CA 54.851 54.851 56.329 -1.478 RESID 97 (R): CB 29.102 29.102 31.220 -2.118 RESID 97 (R): H 8.668 8.668 8.583 0.085 RESID 98 (E): N 123.454 123.454 124.874 -1.420 RESID 98 (E): C 174.698 174.698 175.266 -0.568 RESID 98 (E): CA 53.934 53.934 54.850 -0.916 RESID 98 (E): CB 28.870 28.870 29.800 -0.930 RESID 98 (E): H 8.640 8.640 8.751 -0.111 RESID 99 (P): C 177.310 177.310 176.461 0.849 RESID 99 (P): CA 62.255 62.255 62.053 0.202 RESID 100 (R): N 122.249 122.249 120.800 1.449 RESID 100 (R): C 178.541 178.541 178.497 0.044 RESID 100 (R): CA 52.791 52.791 54.609 -1.819 RESID 100 (R): CB 29.651 29.651 31.752 -2.101 RESID 100 (R): H 9.705 9.705 8.597 1.108 RESID 101 (G): N 117.171 117.171 108.826 8.345 RESID 101 (G): C 176.082 176.082 175.956 0.126 RESID 101 (G): CA 47.978 47.978 47.520 0.458 RESID 101 (G): H 11.576 11.576 9.270 2.306 RESID 102 (S): N 115.107 115.107 115.984 -0.877 RESID 102 (S): C 176.928 176.928 176.052 0.876 RESID 102 (S): CA 60.505 60.505 61.353 -0.848 RESID 102 (S): CB 61.273 61.273 62.419 -1.146 RESID 102 (S): H 9.200 9.200 8.470 0.730 RESID 103 (D): N 123.327 123.327 123.293 0.034 RESID 103 (D): C 179.792 179.792 177.986 1.806 RESID 103 (D): CA 56.436 56.436 57.077 -0.641 RESID 103 (D): CB 40.660 40.660 40.412 0.248 RESID 103 (D): H 7.313 7.313 7.395 -0.082 RESID 104 (I): N 126.089 126.089 118.988 7.101 RESID 104 (I): C 172.708 172.708 176.513 -3.805 RESID 104 (I): CA 65.268 65.268 63.980 1.288 RESID 104 (I): CB 35.733 35.733 37.400 -1.667 RESID 104 (I): H 7.376 7.376 7.410 -0.034 RESID 105 (A): N 112.574 112.574 118.400 -5.826 RESID 105 (A): C 177.245 177.245 176.978 0.267 RESID 105 (A): CA 50.158 50.158 51.582 -1.424 RESID 105 (A): CB 17.583 17.583 19.260 -1.677 RESID 105 (A): H 6.905 6.905 7.559 -0.654 RESID 106 (G): N 102.545 102.545 105.711 -3.166 RESID 106 (G): C 173.806 173.806 175.519 -1.713 RESID 106 (G): CA 44.935 44.935 46.105 -1.170 RESID 106 (G): H 6.901 6.901 7.342 -0.441 RESID 107 (T): N 113.545 113.545 115.692 -2.147 RESID 107 (T): C 176.994 176.994 175.578 1.416 RESID 107 (T): CA 63.491 63.491 65.128 -1.637 RESID 107 (T): CB 68.163 68.163 68.853 -0.690 RESID 107 (T): H 8.167 8.167 7.877 0.290 RESID 108 (T): N 106.587 106.587 114.597 -8.010 RESID 108 (T): C 173.286 173.286 173.457 -0.171 RESID 108 (T): CA 60.644 60.644 61.824 -1.180 RESID 108 (T): CB 68.841 68.841 69.583 -0.742 RESID 108 (T): H 7.078 7.078 7.626 -0.548 RESID 109 (S): N 112.545 112.545 116.936 -4.391 RESID 109 (S): C 174.072 174.072 173.234 0.838 RESID 109 (S): CA 53.759 53.759 57.041 -3.282 RESID 109 (S): CB 65.925 65.925 64.898 1.027 RESID 109 (S): H 7.063 7.063 7.923 -0.860 RESID 110 (T): N 113.000 113.000 114.102 -1.102 RESID 110 (T): C 175.876 175.876 175.644 0.232 RESID 110 (T): CA 59.109 59.109 60.567 -1.458 RESID 110 (T): CB 70.769 70.769 69.996 0.773 RESID 110 (T): H 8.787 8.787 8.163 0.624 RESID 111 (L): N 122.955 122.955 123.414 -0.459 RESID 111 (L): C 178.190 178.190 178.400 -0.210 RESID 111 (L): CA 57.509 57.509 58.752 -1.243 RESID 111 (L): CB 39.984 39.984 41.361 -1.377 RESID 111 (L): H 8.744 8.744 8.473 0.271 RESID 112 (Q): N 116.038 116.038 118.733 -2.695 RESID 112 (Q): C 179.694 179.694 178.045 1.649 RESID 112 (Q): CA 59.104 59.104 59.103 0.001 RESID 112 (Q): CB 26.831 26.831 27.852 -1.021 RESID 112 (Q): H 8.087 8.087 8.724 -0.637 RESID 113 (E): N 121.141 121.141 119.531 1.610 RESID 113 (E): C 177.739 177.739 178.946 -1.207 RESID 113 (E): CA 58.363 58.363 58.974 -0.611 RESID 113 (E): CB 28.268 28.268 29.073 -0.805 RESID 113 (E): H 7.597 7.597 7.628 -0.031 RESID 114 (Q): N 118.191 118.191 119.378 -1.187 RESID 114 (Q): C 178.242 178.242 178.672 -0.430 RESID 114 (Q): CA 59.584 59.584 59.412 0.172 RESID 114 (Q): CB 26.944 26.944 28.991 -2.047 RESID 114 (Q): H 7.939 7.939 8.097 -0.158 RESID 115 (I): N 118.450 118.450 120.055 -1.605 RESID 115 (I): C 179.560 179.560 178.156 1.404 RESID 115 (I): CA 65.128 65.128 65.003 0.125 RESID 115 (I): CB 37.374 37.374 37.755 -0.381 RESID 115 (I): H 8.568 8.568 8.656 -0.088 RESID 116 (G): N 111.333 111.333 108.329 3.004 RESID 116 (G): C 176.068 176.068 175.713 0.355 RESID 116 (G): CA 46.753 46.753 47.160 -0.407 RESID 116 (G): H 8.096 8.096 8.293 -0.197 RESID 117 (W): N 121.898 121.898 122.681 -0.783 RESID 117 (W): C 178.922 178.922 178.979 -0.057 RESID 117 (W): CA 61.621 61.621 59.309 2.312 RESID 117 (W): CB 26.857 26.857 29.147 -2.290 RESID 117 (W): H 8.209 8.209 7.894 0.315 RESID 118 (M): N 116.542 116.542 117.533 -0.991 RESID 118 (M): C 177.388 177.388 177.200 0.188 RESID 118 (M): CA 59.236 59.236 58.784 0.452 RESID 118 (M): CB 33.926 33.926 33.107 0.819 RESID 118 (M): H 8.444 8.444 8.273 0.171 RESID 119 (T): N 105.059 105.059 108.004 -2.945 RESID 119 (T): C 173.698 173.698 175.138 -1.440 RESID 119 (T): CA 60.733 60.733 61.578 -0.845 RESID 119 (T): CB 69.513 69.513 69.388 0.125 RESID 119 (T): H 7.846 7.846 7.849 -0.003 RESID 120 (H): N 123.771 123.771 123.163 0.608 RESID 120 (H): CA 56.833 56.833 57.244 -0.411 RESID 120 (H): CB 28.064 28.064 30.790 -2.726 RESID 120 (H): H 7.164 7.164 7.784 -0.620 RESID 121 (N): N 119.903 119.903 118.912 0.991 RESID 121 (N): C 172.676 172.676 173.898 -1.222 RESID 121 (N): CA 48.856 48.856 50.725 -1.869 RESID 121 (N): CB 39.097 39.097 38.257 0.840 RESID 121 (N): H 7.343 7.343 8.403 -1.060 RESID 123 (P): C 177.534 177.534 176.287 1.247 RESID 123 (P): CA 63.741 63.741 62.808 0.933 RESID 123 (P): CB 31.775 31.775 32.178 -0.403 RESID 124 (I): N 122.849 122.849 122.117 0.732 RESID 124 (I): C 176.283 176.283 174.761 1.522 RESID 124 (I): CA 58.730 58.730 57.230 1.500 RESID 124 (I): CB 37.233 37.233 38.043 -0.810 RESID 124 (I): H 8.169 8.169 8.600 -0.431 RESID 125 (P): C 176.868 176.868 177.070 -0.202 RESID 125 (P): CA 62.385 62.385 62.002 0.383 RESID 125 (P): CB 27.782 27.782 29.841 -2.059 RESID 126 (V): N 116.294 116.294 119.025 -2.731 RESID 126 (V): C 176.590 176.590 177.228 -0.638 RESID 126 (V): CA 65.363 65.363 65.592 -0.229 RESID 126 (V): CB 29.835 29.835 30.669 -0.834 RESID 126 (V): H 8.970 8.970 8.035 0.935 RESID 127 (G): N 106.447 106.447 108.260 -1.813 RESID 127 (G): C 174.703 174.703 175.619 -0.916 RESID 127 (G): CA 46.749 46.749 47.246 -0.497 RESID 127 (G): H 7.652 7.652 8.352 -0.700 RESID 128 (E): N 121.623 121.623 122.044 -0.421 RESID 128 (E): C 179.564 179.564 178.779 0.785 RESID 128 (E): CA 57.803 57.803 58.962 -1.159 RESID 128 (E): CB 28.431 28.431 29.474 -1.042 RESID 128 (E): H 7.487 7.487 7.570 -0.083 RESID 129 (I): N 121.512 121.512 120.088 1.424 RESID 129 (I): C 176.160 176.160 177.341 -1.181 RESID 129 (I): CA 64.812 64.812 64.977 -0.165 RESID 129 (I): CB 37.048 37.048 37.603 -0.555 RESID 129 (I): H 7.989 7.989 7.944 0.045 RESID 130 (Y): N 117.173 117.173 119.461 -2.288 RESID 130 (Y): C 178.253 178.253 177.088 1.165 RESID 130 (Y): CA 55.781 55.781 59.829 -4.048 RESID 130 (Y): CB 35.821 35.821 37.806 -1.985 RESID 130 (Y): H 7.165 7.165 7.650 -0.485 RESID 131 (K): N 116.783 116.783 119.306 -2.523 RESID 131 (K): C 177.704 177.704 178.877 -1.173 RESID 131 (K): CA 59.987 59.987 59.768 0.219 RESID 131 (K): CB 31.065 31.065 32.149 -1.084 RESID 131 (K): H 7.893 7.893 7.807 0.086 RESID 132 (R): N 118.109 118.109 118.728 -0.619 RESID 132 (R): C 179.163 179.163 178.989 0.174 RESID 132 (R): CA 59.443 59.443 59.212 0.231 RESID 132 (R): CB 28.311 28.311 29.570 -1.259 RESID 132 (R): H 7.444 7.444 7.849 -0.405 RESID 133 (W): N 122.208 122.208 119.633 2.575 RESID 133 (W): C 178.412 178.412 178.944 -0.532 RESID 133 (W): CA 57.982 57.982 58.977 -0.995 RESID 133 (W): CB 28.473 28.473 28.305 0.168 RESID 133 (W): H 7.848 7.848 7.597 0.251 RESID 134 (I): N 119.377 119.377 120.029 -0.652 RESID 134 (I): C 178.229 178.229 178.297 -0.068 RESID 134 (I): CA 64.967 64.967 65.821 -0.854 RESID 134 (I): CB 36.899 36.899 37.506 -0.607 RESID 134 (I): H 8.366 8.366 7.931 0.435 RESID 135 (I): N 121.583 121.583 120.063 1.520 RESID 135 (I): C 178.458 178.458 178.103 0.355 RESID 135 (I): CA 65.759 65.759 65.430 0.329 RESID 135 (I): CB 36.560 36.560 37.655 -1.095 RESID 135 (I): H 8.721 8.721 8.177 0.544 RESID 136 (L): N 122.910 122.910 120.941 1.969 RESID 136 (L): C 180.667 180.667 179.165 1.502 RESID 136 (L): CA 58.390 58.390 57.781 0.609 RESID 136 (L): CB 40.278 40.278 40.712 -0.434 RESID 136 (L): H 8.195 8.195 8.293 -0.098 RESID 137 (G): N 108.295 108.295 106.914 1.381 RESID 137 (G): C 175.559 175.559 176.371 -0.812 RESID 137 (G): CA 47.061 47.061 47.179 -0.118 RESID 137 (G): H 8.105 8.105 8.035 0.070 RESID 138 (L): N 123.082 123.082 122.339 0.743 RESID 138 (L): C 178.850 178.850 178.590 0.260 RESID 138 (L): CA 57.568 57.568 57.825 -0.257 RESID 138 (L): CB 40.986 40.986 41.513 -0.527 RESID 138 (L): H 9.333 9.333 8.280 1.053 RESID 139 (N): N 117.938 117.938 117.837 0.101 RESID 139 (N): C 177.742 177.742 177.612 0.130 RESID 139 (N): CA 56.583 56.583 56.833 -0.250 RESID 139 (N): CB 38.574 38.574 38.583 -0.009 RESID 139 (N): H 8.607 8.607 8.391 0.216 RESID 140 (K): N 119.634 119.634 119.997 -0.363 RESID 140 (K): C 178.941 178.941 179.184 -0.243 RESID 140 (K): CA 59.532 59.532 59.364 0.169 RESID 140 (K): CB 31.590 31.590 32.427 -0.837 RESID 140 (K): H 7.489 7.489 7.587 -0.098 RESID 141 (I): N 120.495 120.495 120.226 0.269 RESID 141 (I): C 178.242 178.242 178.309 -0.067 RESID 141 (I): CA 64.715 64.715 65.186 -0.471 RESID 141 (I): CB 37.361 37.361 38.166 -0.805 RESID 141 (I): H 7.820 7.820 7.951 -0.131 RESID 142 (V): N 118.963 118.963 119.097 -0.134 RESID 142 (V): C 178.837 178.837 177.662 1.175 RESID 142 (V): CA 65.102 65.102 65.670 -0.568 RESID 142 (V): CB 30.802 30.802 31.522 -0.720 RESID 142 (V): H 8.420 8.420 8.121 0.299 RESID 143 (R): N 118.110 118.110 118.505 -0.395 RESID 143 (R): C 177.905 177.905 178.412 -0.507 RESID 143 (R): CA 58.020 58.020 58.967 -0.947 RESID 143 (R): CB 29.103 29.103 30.403 -1.300 RESID 143 (R): H 7.513 7.513 7.959 -0.446 RESID 144 (M): N 118.063 118.063 116.747 1.316 RESID 144 (M): CA 57.002 57.002 57.254 -0.252 RESID 144 (M): CB 31.937 31.937 33.080 -1.143 RESID 144 (M): H 7.708 7.708 7.624 0.084 RESID 150 (I): C 175.950 175.950 177.633 -1.683 RESID 150 (I): CA 54.937 54.937 62.395 -7.458 RESID 151 (L): N 121.739 121.739 121.562 0.177 RESID 151 (L): C 179.081 179.081 177.367 1.714 RESID 151 (L): CA 57.887 57.887 57.593 0.294 RESID 151 (L): CB 40.276 40.276 42.254 -1.978 RESID 151 (L): H 8.088 8.088 8.327 -0.239 RESID 152 (D): N 116.919 116.919 116.710 0.209 RESID 152 (D): CA 54.733 54.733 53.412 1.321 RESID 152 (D): CB 37.577 37.577 41.439 -3.862 RESID 152 (D): H 8.280 8.280 7.826 0.454 RESID 154 (R): C 175.767 175.767 175.322 0.445 RESID 154 (R): CA 53.765 53.765 53.645 0.120 RESID 154 (R): CB 31.828 31.828 33.245 -1.417 RESID 155 (Q): N 127.597 127.597 125.849 1.748 RESID 155 (Q): C 177.138 177.138 175.015 2.123 RESID 155 (Q): CA 55.402 55.402 55.865 -0.463 RESID 155 (Q): CB 26.369 26.369 29.383 -3.014 RESID 155 (Q): H 7.702 7.702 7.738 -0.036 RESID 156 (G): N 116.971 116.971 112.636 4.335 RESID 156 (G): C 173.487 173.487 175.039 -1.552 RESID 156 (G): CA 44.620 44.620 43.027 1.593 RESID 156 (G): H 9.766 9.766 8.484 1.282 RESID 157 (P): C 177.024 177.024 177.191 -0.167 RESID 157 (P): CA 65.236 65.236 64.672 0.564 RESID 158 (K): N 115.398 115.398 115.446 -0.048 RESID 158 (K): C 175.647 175.647 175.725 -0.078 RESID 158 (K): CA 53.552 53.552 55.070 -1.518 RESID 158 (K): CB 31.288 31.288 32.795 -1.508 RESID 158 (K): H 8.449 8.449 7.956 0.493 RESID 159 (E): N 126.015 126.015 122.058 3.957 RESID 159 (E): C 174.613 174.613 174.894 -0.281 RESID 159 (E): CA 53.094 53.094 53.544 -0.450 RESID 159 (E): CB 30.960 30.960 30.224 0.736 RESID 159 (E): H 6.965 6.965 7.569 -0.604 RESID 160 (P): C 177.549 177.549 177.076 0.473 RESID 160 (P): CA 62.981 62.981 63.160 -0.179 RESID 160 (P): CB 31.569 31.569 32.134 -0.565 RESID 161 (F): N 128.330 128.330 124.896 3.434 RESID 161 (F): C 176.802 176.802 176.898 -0.096 RESID 161 (F): CA 62.509 62.509 62.377 0.132 RESID 161 (F): CB 38.425 38.425 39.752 -1.327 RESID 161 (F): H 9.365 9.365 9.158 0.207 RESID 162 (R): N 115.935 115.935 117.390 -1.455 RESID 162 (R): C 177.306 177.306 177.161 0.145 RESID 162 (R): CA 59.309 59.309 59.145 0.164 RESID 162 (R): CB 28.973 28.973 29.008 -0.035 RESID 162 (R): H 8.955 8.955 8.470 0.485 RESID 163 (D): N 119.341 119.341 120.798 -1.457 RESID 163 (D): C 178.200 178.200 178.036 0.164 RESID 163 (D): CA 56.673 56.673 56.913 -0.240 RESID 163 (D): CB 39.404 39.404 40.668 -1.264 RESID 163 (D): H 6.915 6.915 7.760 -0.845 RESID 164 (Y): N 124.517 124.517 122.101 2.416 RESID 164 (Y): C 176.010 176.010 176.900 -0.890 RESID 164 (Y): CA 59.022 59.022 61.321 -2.299 RESID 164 (Y): CB 37.334 37.334 38.071 -0.737 RESID 164 (Y): H 7.449 7.449 7.607 -0.158 RESID 165 (V): N 120.308 120.308 118.950 1.358 RESID 165 (V): C 177.809 177.809 177.876 -0.067 RESID 165 (V): CA 66.119 66.119 66.829 -0.710 RESID 165 (V): CB 30.516 30.516 31.055 -0.539 RESID 165 (V): H 8.233 8.233 8.007 0.226 RESID 166 (D): N 118.556 118.556 119.598 -1.042 RESID 166 (D): C 178.967 178.967 179.003 -0.036 RESID 166 (D): CA 57.397 57.397 57.480 -0.083 RESID 166 (D): CB 40.402 40.402 40.149 0.253 RESID 166 (D): H 7.477 7.477 7.796 -0.319 RESID 167 (R): N 119.305 119.305 119.650 -0.345 RESID 167 (R): C 179.130 179.130 178.665 0.465 RESID 167 (R): CA 59.632 59.632 59.565 0.067 RESID 167 (R): CB 29.301 29.301 30.252 -0.951 RESID 167 (R): H 7.763 7.763 7.944 -0.181 RESID 168 (F): N 124.615 124.615 121.467 3.148 RESID 168 (F): CA 61.879 61.879 61.766 0.113 RESID 168 (F): H 8.964 8.964 8.556 0.408 RESID 193 (N): C 175.073 175.073 173.954 1.119 RESID 193 (N): CA 52.412 52.412 53.478 -1.066 RESID 193 (N): CB 37.527 37.527 40.310 -2.783 RESID 194 (A): N 124.930 124.930 122.488 2.442 RESID 194 (A): C 175.707 175.707 176.205 -0.498 RESID 194 (A): CA 51.299 51.299 51.946 -0.647 RESID 194 (A): CB 17.885 17.885 19.650 -1.765 RESID 194 (A): H 7.170 7.170 7.459 -0.289 RESID 195 (N): N 119.594 119.594 117.764 1.830 RESID 195 (N): C 172.979 172.979 175.312 -2.333 RESID 195 (N): CA 50.967 50.967 51.733 -0.766 RESID 195 (N): CB 34.808 34.808 37.221 -2.413 RESID 195 (N): H 8.983 8.983 8.229 0.754 RESID 196 (P): C 178.957 178.957 178.130 0.827 RESID 196 (P): CA 66.313 66.313 66.256 0.057 RESID 196 (P): CB 31.188 31.188 31.766 -0.578 RESID 197 (D): N 115.874 115.874 117.244 -1.370 RESID 197 (D): C 179.114 179.114 178.524 0.590 RESID 197 (D): CA 56.882 56.882 56.585 0.297 RESID 197 (D): CB 40.320 40.320 40.373 -0.053 RESID 197 (D): H 7.625 7.625 8.623 -0.998 RESID 198 (C): N 116.924 116.924 119.781 -2.857 RESID 198 (C): C 176.465 176.465 176.117 0.348 RESID 198 (C): CA 63.169 63.169 61.537 1.632 RESID 198 (C): CB 27.167 27.167 28.122 -0.955 RESID 198 (C): H 8.464 8.464 9.143 -0.679 RESID 199 (K): N 122.133 122.133 121.306 0.827 RESID 199 (K): C 178.115 178.115 178.339 -0.224 RESID 199 (K): CA 60.964 60.964 60.169 0.795 RESID 199 (K): CB 31.361 31.361 32.307 -0.946 RESID 199 (K): H 9.412 9.412 8.504 0.908 RESID 200 (T): N 113.262 113.262 115.213 -1.951 RESID 200 (T): C 176.415 176.415 176.375 0.040 RESID 200 (T): CA 66.219 66.219 66.086 0.133 RESID 200 (T): CB 68.297 68.297 68.729 -0.432 RESID 200 (T): H 7.494 7.494 7.538 -0.044 RESID 201 (I): N 122.732 122.732 120.790 1.942 RESID 201 (I): C 178.415 178.415 177.889 0.526 RESID 201 (I): CA 63.967 63.967 64.205 -0.238 RESID 201 (I): CB 37.242 37.242 37.786 -0.544 RESID 201 (I): H 6.728 6.728 7.119 -0.391 RESID 202 (L): N 119.251 119.251 120.388 -1.137 RESID 202 (L): C 180.658 180.658 178.942 1.716 RESID 202 (L): CA 57.064 57.064 57.701 -0.637 RESID 202 (L): CB 40.987 40.987 41.413 -0.426 RESID 202 (L): H 8.385 8.385 8.465 -0.080 RESID 203 (K): N 119.240 119.240 118.520 0.720 RESID 203 (K): C 178.347 178.347 177.099 1.248 RESID 203 (K): CA 58.297 58.297 57.931 0.366 RESID 203 (K): CB 30.704 30.704 32.548 -1.844 RESID 203 (K): H 8.395 8.395 8.456 -0.061 RESID 204 (A): N 120.584 120.584 121.054 -0.470 RESID 204 (A): C 178.811 178.811 177.590 1.221 RESID 204 (A): CA 52.939 52.939 51.769 1.171 RESID 204 (A): CB 17.462 17.462 19.315 -1.853 RESID 204 (A): H 7.115 7.115 7.418 -0.303 RESID 205 (L): N 118.684 118.684 119.972 -1.288 RESID 205 (L): C 178.468 178.468 177.809 0.659 RESID 205 (L): CA 55.890 55.890 54.059 1.831 RESID 205 (L): CB 41.404 41.404 42.707 -1.303 RESID 205 (L): H 7.352 7.352 7.185 0.167 RESID 206 (G): N 104.984 104.984 107.513 -2.529 RESID 206 (G): C 171.732 171.732 174.985 -3.253 RESID 206 (G): CA 43.912 43.912 44.136 -0.224 RESID 206 (G): H 7.381 7.381 8.452 -1.071 RESID 207 (P): C 178.227 178.227 177.612 0.615 RESID 207 (P): CA 63.017 63.017 63.936 -0.919 RESID 207 (P): CB 30.945 30.945 32.104 -1.159 RESID 208 (G): N 110.320 110.320 106.990 3.330 RESID 208 (G): C 174.622 174.622 173.577 1.045 RESID 208 (G): CA 44.911 44.911 44.447 0.464 RESID 208 (G): H 8.686 8.686 8.290 0.396 RESID 209 (A): N 123.707 123.707 126.391 -2.684 RESID 209 (A): C 177.737 177.737 177.725 0.012 RESID 209 (A): CA 52.003 52.003 52.358 -0.355 RESID 209 (A): CB 18.744 18.744 19.383 -0.639 RESID 209 (A): H 7.150 7.150 7.794 -0.644 RESID 210 (T): N 113.619 113.619 115.471 -1.852 RESID 210 (T): C 175.876 175.876 176.345 -0.469 RESID 210 (T): CA 60.024 60.024 61.042 -1.018 RESID 210 (T): CB 70.901 70.901 70.838 0.063 RESID 210 (T): H 8.527 8.527 8.135 0.392 RESID 211 (L): N 122.955 122.955 121.969 0.986 RESID 211 (L): C 179.156 179.156 178.821 0.335 RESID 211 (L): CA 57.708 57.708 58.115 -0.407 RESID 211 (L): CB 40.105 40.105 41.259 -1.154 RESID 211 (L): H 8.744 8.744 8.487 0.257 RESID 212 (E): N 117.895 117.895 120.107 -2.212 RESID 212 (E): C 179.562 179.562 178.685 0.877 RESID 212 (E): CA 59.890 59.890 59.777 0.113 RESID 212 (E): CB 28.175 28.175 29.146 -0.972 RESID 212 (E): H 8.475 8.475 8.701 -0.226 RESID 213 (E): N 120.952 120.952 120.040 0.912 RESID 213 (E): C 180.145 180.145 178.816 1.329 RESID 213 (E): CA 58.972 58.972 59.237 -0.265 RESID 213 (E): CB 28.702 28.702 29.496 -0.794 RESID 213 (E): H 7.697 7.697 7.554 0.143 RESID 214 (M): N 120.336 120.336 119.019 1.317 RESID 214 (M): C 177.479 177.479 178.495 -1.016 RESID 214 (M): CA 59.799 59.799 59.626 0.173 RESID 214 (M): CB 32.189 32.189 32.618 -0.429 RESID 214 (M): H 8.425 8.425 8.414 0.011 RESID 215 (M): N 117.288 117.288 119.592 -2.304 RESID 215 (M): C 179.727 179.727 178.209 1.518 RESID 215 (M): CA 58.940 58.940 58.325 0.615 RESID 215 (M): CB 31.779 31.779 32.054 -0.275 RESID 215 (M): H 8.724 8.724 8.383 0.341 RESID 216 (T): N 117.071 117.071 115.030 2.041 RESID 216 (T): C 176.723 176.723 176.925 -0.202 RESID 216 (T): CA 66.075 66.075 66.261 -0.186 RESID 216 (T): CB 68.086 68.086 68.745 -0.659 RESID 216 (T): H 8.249 8.249 7.977 0.272 RESID 217 (A): N 123.326 123.326 124.505 -1.179 RESID 217 (A): C 179.598 179.598 178.431 1.167 RESID 217 (A): CA 54.428 54.428 54.354 0.074 RESID 217 (A): CB 18.026 18.026 18.551 -0.525 RESID 217 (A): H 7.888 7.888 8.061 -0.173 RESID 218 (C): N 111.345 111.345 115.918 -4.573 RESID 218 (C): C 175.569 175.569 173.839 1.730 RESID 218 (C): CA 59.945 59.945 58.284 1.661 RESID 218 (C): CB 27.627 27.627 28.454 -0.827 RESID 218 (C): H 7.323 7.323 7.678 -0.355 RESID 219 (Q): N 122.489 122.489 121.556 0.933 RESID 219 (Q): C 176.515 176.515 176.452 0.063 RESID 219 (Q): CA 57.867 57.867 56.817 1.050 RESID 219 (Q): CB 27.685 27.685 28.117 -0.432 RESID 219 (Q): H 7.449 7.449 7.381 0.068 RESID 220 (G): N 109.961 109.961 112.776 -2.815 RESID 220 (G): C 174.537 174.537 174.033 0.504 RESID 220 (G): CA 44.908 44.908 45.288 -0.380 RESID 220 (G): H 8.537 8.537 8.607 -0.070 N HA C CA CB H RESID 3 (V): -0.748 ----- -0.365 -1.402 -2.083 -0.049 RESID 4 (Q): 0.336 ----- 0.764 0.102 -0.732 -0.195 RESID 5 (N): 1.748 ----- -0.018 -2.711 -0.898 -0.104 RESID 6 (L): -3.920 ----- 1.087 -0.369 -1.028 -0.548 RESID 7 (Q): -0.549 ----- 0.010 0.141 -0.582 -0.411 RESID 8 (G): 2.208 ----- 0.564 0.056 ----- 0.336 RESID 9 (Q): 0.885 ----- -0.234 -1.572 -0.888 -0.146 RESID 10 (M): -3.051 ----- -0.013 -1.521 -1.386 -0.129 RESID 11 (V): -1.124 ----- 0.486 0.680 -2.054 0.278 RESID 12 (H): -1.749 ----- ----- 0.512 1.105 -0.047 RESID 13 (Q): -0.840 ----- -0.616 -0.640 0.666 0.044 RESID 14 (A): -0.425 ----- 0.257 -0.553 -1.613 -0.172 RESID 15 (I): -0.598 ----- -2.139 0.511 0.262 -0.298 RESID 16 (S): 0.214 ----- 0.101 -1.562 -0.600 -0.048 RESID 17 (P): ----- ----- 0.578 -0.394 -0.709 ----- RESID 18 (R): -0.700 ----- 0.719 -0.962 -0.892 -0.738 RESID 19 (T): 1.308 ----- -0.684 -0.604 -0.874 0.286 RESID 20 (L): -1.436 ----- 0.192 -0.506 -1.459 -0.530 RESID 21 (N): -1.395 ----- -0.114 -0.272 -0.489 0.165 RESID 22 (A): -0.953 ----- ----- -0.703 -0.734 -0.267 RESID 23 (W): ----- ----- -2.192 -1.880 ----- ----- RESID 24 (V): -1.113 ----- 0.837 0.324 -1.136 0.002 RESID 25 (K): -2.429 ----- 0.228 0.044 -0.974 0.120 RESID 26 (V): ----- ----- -0.485 -1.254 ----- ----- RESID 27 (V): 1.340 ----- 1.224 -0.940 ----- -0.100 RESID 28 (E): 0.939 ----- -0.717 -0.446 -0.605 0.588 RESID 29 (E): -1.397 ----- -0.173 0.266 -0.344 -0.052 RESID 30 (K): -3.602 ----- 0.823 1.029 1.081 0.080 RESID 31 (A): 0.198 ----- -2.708 -1.787 -1.949 0.486 RESID 32 (F): -3.505 ----- 0.060 1.704 -1.381 -0.948 RESID 33 (S): -2.981 ----- -1.230 0.981 -1.281 -0.423 RESID 34 (P): ----- ----- 0.576 0.579 -0.835 ----- RESID 35 (E): -1.546 ----- -1.329 -0.356 -0.007 0.687 RESID 36 (V): -2.688 ----- -0.924 -1.452 -0.886 0.221 RESID 37 (I): -0.866 ----- 0.404 0.179 -1.474 -0.088 RESID 38 (P): ----- ----- 1.286 -1.077 -1.735 ----- RESID 39 (M): -0.597 ----- -1.186 -0.011 -0.773 -0.554 RESID 40 (F): -0.178 ----- 1.136 0.053 -1.147 -0.277 RESID 41 (S): -0.068 ----- -0.640 0.547 ----- 0.259 RESID 42 (A): -1.587 ----- 0.074 -0.497 -1.231 0.185 RESID 43 (L): ----- ----- -1.554 -1.153 ----- ----- RESID 44 (S): -2.522 ----- 1.419 -0.221 0.529 -0.433 RESID 45 (E): 2.921 ----- 0.422 0.124 -1.314 -0.154 RESID 46 (G): 3.603 ----- 0.604 0.188 ----- 0.653 RESID 47 (A): -4.531 ----- 1.254 0.654 -0.161 -0.060 RESID 48 (T): -6.559 ----- -0.106 -0.666 0.495 0.674 RESID 49 (P): ----- ----- -1.540 0.425 -1.947 ----- RESID 50 (Q): -0.881 ----- 1.056 0.688 0.089 -0.131 RESID 51 (D): 0.176 ----- -0.862 -0.134 0.116 0.194 RESID 52 (L): 1.308 ----- 0.166 -0.511 -2.448 -0.326 RESID 53 (N): 0.837 ----- 0.661 0.170 -0.627 0.140 RESID 54 (T): 1.792 ----- 0.288 -0.082 -1.037 0.361 RESID 55 (M): 0.846 ----- 0.804 2.735 0.564 -0.107 RESID 56 (L): 0.787 ----- -0.608 0.002 -1.097 0.470 RESID 57 (N): -1.776 ----- -1.025 -1.657 -1.019 -0.235 RESID 58 (T): -4.135 ----- -0.577 -1.793 -0.358 -0.300 RESID 59 (V): 4.003 ----- -0.136 2.820 -0.258 -0.247 RESID 60 (G): 2.181 ----- -0.758 -2.276 ----- 0.728 RESID 61 (G): 1.073 ----- -1.393 -0.958 ----- -0.047 RESID 62 (H): -2.863 ----- ----- -0.347 0.505 0.628 RESID 63 (Q): -4.157 ----- 1.080 0.418 -1.366 0.375 RESID 64 (A): 0.025 ----- 1.708 -0.035 -1.211 0.175 RESID 65 (A): 1.353 ----- 0.187 -0.421 -0.937 0.040 RESID 66 (M): -3.177 ----- 1.301 -1.862 -2.188 -0.159 RESID 67 (Q): 1.273 ----- 0.035 -0.719 -1.726 -0.003 RESID 68 (M): 0.972 ----- 0.700 -0.968 -1.036 -0.164 RESID 69 (L): 3.389 ----- -0.347 0.532 -0.541 -0.111 RESID 70 (K): -0.876 ----- 0.174 -0.993 -1.536 -0.092 RESID 71 (E): 1.000 ----- -0.096 -0.226 -1.179 0.203 RESID 72 (T): 1.286 ----- -0.422 -0.240 -0.472 0.093 RESID 73 (I): 0.374 ----- -0.697 -0.161 -0.781 -0.417 RESID 74 (N): -1.710 ----- 1.450 -1.227 -1.131 -0.477 RESID 75 (E): 1.007 ----- 0.736 -0.108 -0.957 0.016 RESID 76 (E): 1.990 ----- 0.920 -0.718 -2.251 -0.045 RESID 77 (A): 3.035 ----- -0.693 -0.455 -1.336 0.326 RESID 78 (A): -0.897 ----- 1.653 -0.712 -1.461 -0.273 RESID 79 (E): 1.581 ----- 0.356 -0.387 -1.304 0.032 RESID 80 (W): 0.319 ----- 1.107 0.773 -0.632 -0.244 RESID 81 (D): 0.150 ----- 0.587 -0.014 -1.848 -0.065 RESID 82 (R): 2.136 ----- -0.036 0.697 -0.265 0.363 RESID 83 (L): 1.893 ----- -0.305 -1.437 -0.691 -0.224 RESID 84 (H): 1.590 ----- ----- -0.168 -2.036 -0.178 RESID 85 (P): ----- ----- 0.805 0.455 -1.400 ----- RESID 86 (V): -0.469 ----- 1.493 -1.155 -0.367 -0.128 RESID 87 (H): -1.064 ----- ----- -0.052 -1.579 0.225 RESID 88 (A): 0.118 ----- -0.188 -0.845 -0.768 -0.174 RESID 89 (G): 0.416 ----- -1.571 -0.186 ----- -0.251 RESID 90 (P): ----- ----- 0.701 -0.450 -1.398 ----- RESID 91 (I): 5.284 ----- -0.012 -0.325 -1.240 0.282 RESID 92 (A): 1.112 ----- -2.033 -0.897 -1.281 -1.002 RESID 93 (P): ----- ----- 0.933 -1.082 -1.229 ----- RESID 94 (G): 8.308 ----- 0.328 -0.100 ----- 0.130 RESID 95 (Q): 0.638 ----- 0.267 -0.633 -2.826 -0.104 RESID 96 (M): 0.629 ----- 0.738 -0.429 -1.461 -0.059 RESID 97 (R): -2.402 ----- -1.013 -1.478 -2.118 0.085 RESID 98 (E): -1.420 ----- -0.568 -0.916 -0.930 -0.111 RESID 99 (P): ----- ----- 0.849 0.202 ----- ----- RESID 100 (R): 1.449 ----- 0.044 -1.819 -2.101 1.108 RESID 101 (G): 8.345 ----- 0.126 0.458 ----- 2.306 RESID 102 (S): -0.877 ----- 0.876 -0.848 -1.146 0.730 RESID 103 (D): 0.034 ----- 1.806 -0.641 0.248 -0.082 RESID 104 (I): 7.101 ----- -3.805 1.288 -1.667 -0.034 RESID 105 (A): -5.826 ----- 0.267 -1.424 -1.677 -0.654 RESID 106 (G): -3.166 ----- -1.713 -1.170 ----- -0.441 RESID 107 (T): -2.147 ----- 1.416 -1.637 -0.690 0.290 RESID 108 (T): -8.010 ----- -0.171 -1.180 -0.742 -0.548 RESID 109 (S): -4.391 ----- 0.838 -3.282 1.027 -0.860 RESID 110 (T): -1.102 ----- 0.232 -1.458 0.773 0.624 RESID 111 (L): -0.459 ----- -0.210 -1.243 -1.377 0.271 RESID 112 (Q): -2.695 ----- 1.649 0.001 -1.021 -0.637 RESID 113 (E): 1.610 ----- -1.207 -0.611 -0.805 -0.031 RESID 114 (Q): -1.187 ----- -0.430 0.172 -2.047 -0.158 RESID 115 (I): -1.605 ----- 1.404 0.125 -0.381 -0.088 RESID 116 (G): 3.004 ----- 0.355 -0.407 ----- -0.197 RESID 117 (W): -0.783 ----- -0.057 2.312 -2.290 0.315 RESID 118 (M): -0.991 ----- 0.188 0.452 0.819 0.171 RESID 119 (T): -2.945 ----- -1.440 -0.845 0.125 -0.003 RESID 120 (H): 0.608 ----- ----- -0.411 -2.726 -0.620 RESID 121 (N): 0.991 ----- -1.222 -1.869 0.840 -1.060 RESID 123 (P): ----- ----- 1.247 0.933 -0.403 ----- RESID 124 (I): 0.732 ----- 1.522 1.500 -0.810 -0.431 RESID 125 (P): ----- ----- -0.202 0.383 -2.059 ----- RESID 126 (V): -2.731 ----- -0.638 -0.229 -0.834 0.935 RESID 127 (G): -1.813 ----- -0.916 -0.497 ----- -0.700 RESID 128 (E): -0.421 ----- 0.785 -1.159 -1.042 -0.083 RESID 129 (I): 1.424 ----- -1.181 -0.165 -0.555 0.045 RESID 130 (Y): -2.288 ----- 1.165 -4.048 -1.985 -0.485 RESID 131 (K): -2.523 ----- -1.173 0.219 -1.084 0.086 RESID 132 (R): -0.619 ----- 0.174 0.231 -1.259 -0.405 RESID 133 (W): 2.575 ----- -0.532 -0.995 0.168 0.251 RESID 134 (I): -0.652 ----- -0.068 -0.854 -0.607 0.435 RESID 135 (I): 1.520 ----- 0.355 0.329 -1.095 0.544 RESID 136 (L): 1.969 ----- 1.502 0.609 -0.434 -0.098 RESID 137 (G): 1.381 ----- -0.812 -0.118 ----- 0.070 RESID 138 (L): 0.743 ----- 0.260 -0.257 -0.527 1.053 RESID 139 (N): 0.101 ----- 0.130 -0.250 -0.009 0.216 RESID 140 (K): -0.363 ----- -0.243 0.169 -0.837 -0.098 RESID 141 (I): 0.269 ----- -0.067 -0.471 -0.805 -0.131 RESID 142 (V): -0.134 ----- 1.175 -0.568 -0.720 0.299 RESID 143 (R): -0.395 ----- -0.507 -0.947 -1.300 -0.446 RESID 144 (M): 1.316 ----- ----- -0.252 -1.143 0.084 RESID 150 (I): ----- ----- -1.683 -7.458 ----- ----- RESID 151 (L): 0.177 ----- 1.714 0.294 -1.978 -0.239 RESID 152 (D): 0.209 ----- ----- 1.321 -3.862 0.454 RESID 154 (R): ----- ----- 0.445 0.120 -1.417 ----- RESID 155 (Q): 1.748 ----- 2.123 -0.463 -3.014 -0.036 RESID 156 (G): 4.335 ----- -1.552 1.593 ----- 1.282 RESID 157 (P): ----- ----- -0.167 0.564 ----- ----- RESID 158 (K): -0.048 ----- -0.078 -1.518 -1.508 0.493 RESID 159 (E): 3.957 ----- -0.281 -0.450 0.736 -0.604 RESID 160 (P): ----- ----- 0.473 -0.179 -0.565 ----- RESID 161 (F): 3.434 ----- -0.096 0.132 -1.327 0.207 RESID 162 (R): -1.455 ----- 0.145 0.164 -0.035 0.485 RESID 163 (D): -1.457 ----- 0.164 -0.240 -1.264 -0.845 RESID 164 (Y): 2.416 ----- -0.890 -2.299 -0.737 -0.158 RESID 165 (V): 1.358 ----- -0.067 -0.710 -0.539 0.226 RESID 166 (D): -1.042 ----- -0.036 -0.083 0.253 -0.319 RESID 167 (R): -0.345 ----- 0.465 0.067 -0.951 -0.181 RESID 168 (F): 3.148 ----- ----- 0.113 ----- 0.408 RESID 193 (N): ----- ----- 1.119 -1.066 -2.783 ----- RESID 194 (A): 2.442 ----- -0.498 -0.647 -1.765 -0.289 RESID 195 (N): 1.830 ----- -2.333 -0.766 -2.413 0.754 RESID 196 (P): ----- ----- 0.827 0.057 -0.578 ----- RESID 197 (D): -1.370 ----- 0.590 0.297 -0.053 -0.998 RESID 198 (C): -2.857 ----- 0.348 1.632 -0.955 -0.679 RESID 199 (K): 0.827 ----- -0.224 0.795 -0.946 0.908 RESID 200 (T): -1.951 ----- 0.040 0.133 -0.432 -0.044 RESID 201 (I): 1.942 ----- 0.526 -0.238 -0.544 -0.391 RESID 202 (L): -1.137 ----- 1.716 -0.637 -0.426 -0.080 RESID 203 (K): 0.720 ----- 1.248 0.366 -1.844 -0.061 RESID 204 (A): -0.470 ----- 1.221 1.171 -1.853 -0.303 RESID 205 (L): -1.288 ----- 0.659 1.831 -1.303 0.167 RESID 206 (G): -2.529 ----- -3.253 -0.224 ----- -1.071 RESID 207 (P): ----- ----- 0.615 -0.919 -1.159 ----- RESID 208 (G): 3.330 ----- 1.045 0.464 ----- 0.396 RESID 209 (A): -2.684 ----- 0.012 -0.355 -0.639 -0.644 RESID 210 (T): -1.852 ----- -0.469 -1.018 0.063 0.392 RESID 211 (L): 0.986 ----- 0.335 -0.407 -1.154 0.257 RESID 212 (E): -2.212 ----- 0.877 0.113 -0.972 -0.226 RESID 213 (E): 0.912 ----- 1.329 -0.265 -0.794 0.143 RESID 214 (M): 1.317 ----- -1.016 0.173 -0.429 0.011 RESID 215 (M): -2.304 ----- 1.518 0.615 -0.275 0.341 RESID 216 (T): 2.041 ----- -0.202 -0.186 -0.659 0.272 RESID 217 (A): -1.179 ----- 1.167 0.074 -0.525 -0.173 RESID 218 (C): -4.573 ----- 1.730 1.661 -0.827 -0.355 RESID 219 (Q): 0.933 ----- 0.063 1.050 -0.432 0.068 RESID 220 (G): -2.815 ----- 0.504 -0.380 ----- -0.070 DATA CS_STAT_INFO N RMS: 2.402 ppm Count: 168 Average Difference: 0.094 +/- 2.408 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.008 ppm Count: 179 Average Difference: -0.088 +/- 1.007 ppm DATA CS_STAT_INFO CA RMS: 1.140 ppm Count: 188 Average Difference: 0.313 +/- 1.099 ppm DATA CS_STAT_INFO CB RMS: 1.275 ppm Count: 164 Average Difference: 0.952 +/- 0.850 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 168 Average Difference: 0.004 +/- 0.459 ppm ############################################################################ For conformer 86: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 117.035 4.762 RESID 2 (I): C 175.076 175.076 174.559 0.517 RESID 2 (I): CA 60.065 60.065 59.975 0.090 RESID 2 (I): CB 36.922 36.922 41.141 -4.218 RESID 2 (I): H 8.833 8.833 8.090 0.743 RESID 3 (V): N 123.386 123.386 124.131 -0.745 RESID 3 (V): C 173.600 173.600 173.809 -0.209 RESID 3 (V): CA 58.889 58.889 59.650 -0.761 RESID 3 (V): CB 34.329 34.329 36.211 -1.882 RESID 3 (V): H 8.866 8.866 9.007 -0.141 RESID 4 (Q): N 122.509 122.509 123.791 -1.282 RESID 4 (Q): C 176.878 176.878 175.746 1.132 RESID 4 (Q): CA 54.598 54.598 54.683 -0.085 RESID 4 (Q): CB 29.830 29.830 30.867 -1.037 RESID 4 (Q): H 8.295 8.295 8.609 -0.314 RESID 5 (N): N 124.919 124.919 123.476 1.443 RESID 5 (N): C 177.265 177.265 177.158 0.107 RESID 5 (N): CA 50.735 50.735 53.532 -2.797 RESID 5 (N): CB 38.044 38.044 39.142 -1.098 RESID 5 (N): H 8.826 8.826 8.955 -0.129 RESID 6 (L): N 119.054 119.054 122.473 -3.419 RESID 6 (L): C 178.117 178.117 177.075 1.042 RESID 6 (L): CA 57.091 57.091 57.499 -0.408 RESID 6 (L): CB 40.486 40.486 41.942 -1.456 RESID 6 (L): H 8.122 8.122 8.669 -0.547 RESID 7 (Q): N 116.418 116.418 117.415 -0.997 RESID 7 (Q): C 176.219 176.219 176.350 -0.131 RESID 7 (Q): CA 55.744 55.744 55.480 0.264 RESID 7 (Q): CB 27.704 27.704 27.938 -0.234 RESID 7 (Q): H 7.508 7.508 7.916 -0.408 RESID 8 (G): N 108.195 108.195 105.954 2.241 RESID 8 (G): C 174.173 174.173 174.042 0.131 RESID 8 (G): CA 44.989 44.989 45.115 -0.126 RESID 8 (G): H 8.030 8.030 7.551 0.479 RESID 9 (Q): N 120.479 120.479 118.962 1.517 RESID 9 (Q): C 175.131 175.131 175.365 -0.234 RESID 9 (Q): CA 53.889 53.889 55.265 -1.376 RESID 9 (Q): CB 28.735 28.735 29.299 -0.564 RESID 9 (Q): H 7.856 7.856 7.993 -0.137 RESID 10 (M): N 121.290 121.290 122.594 -1.304 RESID 10 (M): C 175.928 175.928 176.420 -0.492 RESID 10 (M): CA 53.759 53.759 54.459 -0.700 RESID 10 (M): CB 30.347 30.347 31.662 -1.315 RESID 10 (M): H 8.403 8.403 8.641 -0.238 RESID 11 (V): N 120.364 120.364 119.449 0.915 RESID 11 (V): C 174.208 174.208 174.320 -0.112 RESID 11 (V): CA 59.235 59.235 58.972 0.263 RESID 11 (V): CB 34.606 34.606 35.367 -0.761 RESID 11 (V): H 9.036 9.036 8.892 0.144 RESID 12 (H): N 121.877 121.877 117.871 4.006 RESID 12 (H): CA 56.827 56.827 53.935 2.892 RESID 12 (H): CB 31.713 31.713 30.371 1.342 RESID 12 (H): H 8.642 8.642 8.154 0.488 RESID 13 (Q): N 126.102 126.102 124.590 1.512 RESID 13 (Q): C 173.703 173.703 174.514 -0.811 RESID 13 (Q): CA 53.626 53.626 54.208 -0.582 RESID 13 (Q): CB 31.524 31.524 30.348 1.176 RESID 13 (Q): H 7.905 7.905 8.163 -0.258 RESID 14 (A): N 125.798 125.798 128.477 -2.679 RESID 14 (A): C 178.115 178.115 178.071 0.044 RESID 14 (A): CA 51.739 51.739 52.040 -0.301 RESID 14 (A): CB 18.009 18.009 19.614 -1.605 RESID 14 (A): H 8.248 8.248 8.374 -0.126 RESID 15 (I): N 121.853 121.853 118.969 2.884 RESID 15 (I): C 174.670 174.670 176.236 -1.566 RESID 15 (I): CA 61.604 61.604 61.123 0.481 RESID 15 (I): CB 37.613 37.613 37.591 0.022 RESID 15 (I): H 8.207 8.207 8.411 -0.204 RESID 16 (S): N 123.681 123.681 120.905 2.776 RESID 16 (S): C 174.298 174.298 174.460 -0.162 RESID 16 (S): CA 55.823 55.823 56.875 -1.052 RESID 16 (S): CB 63.057 63.057 64.328 -1.271 RESID 16 (S): H 8.391 8.391 8.259 0.132 RESID 17 (P): C 178.827 178.827 177.961 0.866 RESID 17 (P): CA 65.038 65.038 65.107 -0.069 RESID 17 (P): CB 31.142 31.142 31.839 -0.697 RESID 18 (R): N 116.467 116.467 116.228 0.239 RESID 18 (R): C 179.351 179.351 178.352 0.999 RESID 18 (R): CA 58.853 58.853 60.189 -1.336 RESID 18 (R): CB 28.926 28.926 29.790 -0.863 RESID 18 (R): H 7.914 7.914 7.751 0.163 RESID 19 (T): N 119.838 119.838 115.608 4.230 RESID 19 (T): C 175.796 175.796 176.366 -0.570 RESID 19 (T): CA 65.919 65.919 65.714 0.205 RESID 19 (T): CB 67.762 67.762 68.363 -0.601 RESID 19 (T): H 7.620 7.620 7.340 0.280 RESID 20 (L): N 121.383 121.383 123.051 -1.668 RESID 20 (L): C 178.591 178.591 179.619 -1.028 RESID 20 (L): CA 57.802 57.802 58.092 -0.290 RESID 20 (L): CB 40.426 40.426 41.706 -1.280 RESID 20 (L): H 7.963 7.963 8.557 -0.594 RESID 21 (N): N 116.284 116.284 117.511 -1.227 RESID 21 (N): C 177.526 177.526 177.686 -0.160 RESID 21 (N): CA 55.679 55.679 56.219 -0.540 RESID 21 (N): CB 37.657 37.657 38.026 -0.369 RESID 21 (N): H 8.518 8.518 8.333 0.185 RESID 22 (A): N 122.464 122.464 123.701 -1.237 RESID 22 (A): CA 54.486 54.486 55.200 -0.714 RESID 22 (A): CB 17.409 17.409 18.157 -0.747 RESID 22 (A): H 7.686 7.686 8.030 -0.344 RESID 23 (W): C 175.906 175.906 178.185 -2.279 RESID 23 (W): CA 58.118 58.118 60.335 -2.217 RESID 24 (V): N 118.364 118.364 118.324 0.040 RESID 24 (V): C 178.306 178.306 178.089 0.217 RESID 24 (V): CA 66.121 66.121 65.925 0.196 RESID 24 (V): CB 30.675 30.675 31.411 -0.736 RESID 24 (V): H 8.211 8.211 8.134 0.077 RESID 25 (K): N 118.058 118.058 121.084 -3.026 RESID 25 (K): C 178.704 178.704 179.017 -0.313 RESID 25 (K): CA 58.386 58.386 59.345 -0.959 RESID 25 (K): CB 30.792 30.792 32.360 -1.568 RESID 25 (K): H 7.664 7.664 7.561 0.103 RESID 26 (V): C 177.469 177.469 177.914 -0.445 RESID 26 (V): CA 65.601 65.601 66.733 -1.132 RESID 27 (V): N 120.450 120.450 119.227 1.223 RESID 27 (V): C 179.017 179.017 177.675 1.342 RESID 27 (V): CA 65.332 65.332 66.094 -0.761 RESID 27 (V): H 7.267 7.267 7.374 -0.107 RESID 28 (E): N 120.013 120.013 118.357 1.656 RESID 28 (E): C 178.548 178.548 179.171 -0.623 RESID 28 (E): CA 58.829 58.829 59.301 -0.472 RESID 28 (E): CB 28.996 28.996 29.479 -0.483 RESID 28 (E): H 8.152 8.152 7.499 0.653 RESID 29 (E): N 116.341 116.341 118.783 -2.442 RESID 29 (E): C 178.425 178.425 178.531 -0.106 RESID 29 (E): CA 58.074 58.074 57.980 0.094 RESID 29 (E): CB 29.963 29.963 30.137 -0.174 RESID 29 (E): H 8.016 8.016 8.033 -0.017 RESID 30 (K): N 115.917 115.917 120.330 -4.413 RESID 30 (K): C 176.723 176.723 175.620 1.103 RESID 30 (K): CA 54.979 54.979 53.956 1.023 RESID 30 (K): CB 31.428 31.428 29.957 1.471 RESID 30 (K): H 8.305 8.305 8.309 -0.004 RESID 31 (A): N 123.568 123.568 123.283 0.285 RESID 31 (A): C 174.002 174.002 176.575 -2.573 RESID 31 (A): CA 52.659 52.659 54.373 -1.714 RESID 31 (A): CB 16.561 16.561 18.406 -1.845 RESID 31 (A): H 7.776 7.776 7.245 0.531 RESID 32 (F): N 113.734 113.734 116.520 -2.786 RESID 32 (F): C 174.655 174.655 174.569 0.086 RESID 32 (F): CA 57.609 57.609 55.680 1.929 RESID 32 (F): CB 36.684 36.684 37.904 -1.220 RESID 32 (F): H 7.165 7.165 7.989 -0.824 RESID 33 (S): N 114.771 114.771 118.505 -3.734 RESID 33 (S): C 173.330 173.330 174.431 -1.101 RESID 33 (S): CA 56.575 56.575 57.083 -0.508 RESID 33 (S): CB 62.710 62.710 63.002 -0.292 RESID 33 (S): H 7.103 7.103 7.449 -0.346 RESID 34 (P): C 178.587 178.587 178.573 0.014 RESID 34 (P): CA 65.758 65.758 65.547 0.211 RESID 34 (P): CB 30.853 30.853 31.852 -0.999 RESID 35 (E): N 116.146 116.146 115.989 0.157 RESID 35 (E): C 177.344 177.344 178.570 -1.226 RESID 35 (E): CA 58.325 58.325 59.180 -0.855 RESID 35 (E): CB 28.896 28.896 29.017 -0.121 RESID 35 (E): H 8.524 8.524 8.704 -0.180 RESID 36 (V): N 117.234 117.234 119.796 -2.562 RESID 36 (V): C 176.812 176.812 177.754 -0.942 RESID 36 (V): CA 64.662 64.662 66.075 -1.413 RESID 36 (V): CB 30.815 30.815 31.733 -0.918 RESID 36 (V): H 8.182 8.182 7.934 0.248 RESID 37 (I): N 119.576 119.576 120.429 -0.853 RESID 37 (I): C 175.364 175.364 174.958 0.406 RESID 37 (I): CA 67.294 67.294 67.100 0.194 RESID 37 (I): CB 34.073 34.073 35.539 -1.466 RESID 37 (I): H 7.438 7.438 7.512 -0.074 RESID 38 (P): C 180.208 180.208 178.891 1.317 RESID 38 (P): CA 64.949 64.949 66.006 -1.057 RESID 38 (P): CB 29.647 29.647 31.404 -1.757 RESID 39 (M): N 116.366 116.366 117.314 -0.948 RESID 39 (M): C 177.328 177.328 178.381 -1.053 RESID 39 (M): CA 57.774 57.774 57.404 0.370 RESID 39 (M): CB 31.107 31.107 31.885 -0.778 RESID 39 (M): H 7.018 7.018 7.592 -0.574 RESID 40 (F): N 120.980 120.980 120.371 0.609 RESID 40 (F): C 178.739 178.739 177.739 1.000 RESID 40 (F): CA 61.458 61.458 61.418 0.040 RESID 40 (F): CB 37.615 37.615 38.817 -1.202 RESID 40 (F): H 8.748 8.748 8.858 -0.110 RESID 41 (S): N 114.837 114.837 115.502 -0.665 RESID 41 (S): C 175.784 175.784 176.449 -0.665 RESID 41 (S): CA 61.979 61.979 60.914 1.065 RESID 41 (S): H 8.327 8.327 8.074 0.253 RESID 42 (A): N 122.409 122.409 124.615 -2.206 RESID 42 (A): C 180.423 180.423 180.092 0.331 RESID 42 (A): CA 54.191 54.191 54.699 -0.508 RESID 42 (A): CB 17.418 17.418 18.622 -1.204 RESID 42 (A): H 7.703 7.703 7.535 0.168 RESID 43 (L): C 176.663 176.663 177.641 -0.978 RESID 43 (L): CA 55.701 55.701 57.007 -1.306 RESID 44 (S): N 109.630 109.630 110.171 -0.541 RESID 44 (S): C 174.789 174.789 174.132 0.657 RESID 44 (S): CA 57.060 57.060 57.358 -0.298 RESID 44 (S): CB 62.801 62.801 63.269 -0.468 RESID 44 (S): H 7.083 7.083 7.390 -0.307 RESID 45 (E): N 125.573 125.573 123.064 2.509 RESID 45 (E): C 178.209 178.209 176.983 1.226 RESID 45 (E): CA 57.828 57.828 57.905 -0.077 RESID 45 (E): CB 28.286 28.286 29.767 -1.481 RESID 45 (E): H 7.005 7.005 7.027 -0.022 RESID 46 (G): N 115.883 115.883 111.739 4.144 RESID 46 (G): C 174.335 174.335 174.047 0.288 RESID 46 (G): CA 45.438 45.438 44.994 0.444 RESID 46 (G): H 9.218 9.218 8.456 0.762 RESID 47 (A): N 120.289 120.289 124.902 -4.613 RESID 47 (A): C 178.457 178.457 177.266 1.191 RESID 47 (A): CA 52.699 52.699 52.022 0.677 RESID 47 (A): CB 19.300 19.300 19.423 -0.123 RESID 47 (A): H 7.425 7.425 7.503 -0.078 RESID 48 (T): N 109.456 109.456 116.172 -6.716 RESID 48 (T): C 174.625 174.625 174.548 0.077 RESID 48 (T): CA 59.497 59.497 60.406 -0.908 RESID 48 (T): CB 68.913 68.913 68.313 0.600 RESID 48 (T): H 8.714 8.714 8.085 0.629 RESID 49 (P): C 176.943 176.943 178.408 -1.465 RESID 49 (P): CA 66.751 66.751 66.362 0.389 RESID 49 (P): CB 29.736 29.736 31.612 -1.876 RESID 50 (Q): N 116.430 116.430 117.492 -1.062 RESID 50 (Q): C 178.919 178.919 177.872 1.047 RESID 50 (Q): CA 59.693 59.693 59.053 0.640 RESID 50 (Q): CB 28.084 28.084 27.969 0.115 RESID 50 (Q): H 8.343 8.343 8.003 0.340 RESID 51 (D): N 120.777 120.777 120.907 -0.130 RESID 51 (D): C 178.224 178.224 178.985 -0.761 RESID 51 (D): CA 57.243 57.243 57.315 -0.072 RESID 51 (D): CB 40.659 40.659 40.411 0.248 RESID 51 (D): H 7.911 7.911 7.662 0.249 RESID 52 (L): N 120.348 120.348 119.315 1.033 RESID 52 (L): C 178.982 178.982 178.895 0.087 RESID 52 (L): CA 57.719 57.719 57.973 -0.254 RESID 52 (L): CB 39.370 39.370 41.775 -2.405 RESID 52 (L): H 8.047 8.047 8.362 -0.315 RESID 53 (N): N 118.184 118.184 117.480 0.704 RESID 53 (N): C 178.149 178.149 177.475 0.674 RESID 53 (N): CA 56.040 56.040 55.915 0.125 RESID 53 (N): CB 36.716 36.716 37.354 -0.638 RESID 53 (N): H 8.598 8.598 8.423 0.175 RESID 54 (T): N 120.221 120.221 117.862 2.359 RESID 54 (T): C 177.093 177.093 176.711 0.382 RESID 54 (T): CA 66.747 66.747 66.377 0.370 RESID 54 (T): CB 67.605 67.605 68.876 -1.270 RESID 54 (T): H 8.376 8.376 7.931 0.445 RESID 55 (M): N 120.351 120.351 119.534 0.817 RESID 55 (M): C 179.471 179.471 178.870 0.601 RESID 55 (M): CA 59.922 59.922 57.940 1.982 RESID 55 (M): CB 32.091 32.091 31.697 0.394 RESID 55 (M): H 7.899 7.899 7.908 -0.009 RESID 56 (L): N 121.056 121.056 119.115 1.941 RESID 56 (L): C 178.977 178.977 179.746 -0.769 RESID 56 (L): CA 57.792 57.792 57.417 0.375 RESID 56 (L): CB 40.223 40.223 41.495 -1.272 RESID 56 (L): H 8.531 8.531 7.946 0.585 RESID 57 (N): N 116.462 116.462 118.529 -2.067 RESID 57 (N): C 177.102 177.102 177.909 -0.807 RESID 57 (N): CA 54.773 54.773 56.527 -1.754 RESID 57 (N): CB 37.592 37.592 38.746 -1.154 RESID 57 (N): H 8.376 8.376 8.623 -0.247 RESID 58 (T): N 111.759 111.759 115.522 -3.763 RESID 58 (T): C 174.958 174.958 175.760 -0.802 RESID 58 (T): CA 63.640 63.640 65.374 -1.734 RESID 58 (T): CB 69.069 69.069 69.168 -0.099 RESID 58 (T): H 7.485 7.485 7.879 -0.394 RESID 59 (V): N 120.111 120.111 116.370 3.741 RESID 59 (V): C 175.994 175.994 176.136 -0.142 RESID 59 (V): CA 62.564 62.564 59.832 2.732 RESID 59 (V): CB 30.523 30.523 30.837 -0.314 RESID 59 (V): H 7.304 7.304 7.563 -0.259 RESID 60 (G): N 113.268 113.268 111.096 2.172 RESID 60 (G): C 174.472 174.472 175.248 -0.776 RESID 60 (G): CA 44.892 44.892 47.168 -2.276 RESID 60 (G): H 8.192 8.192 7.471 0.721 RESID 61 (G): N 108.982 108.982 107.993 0.989 RESID 61 (G): C 173.931 173.931 175.360 -1.429 RESID 61 (G): CA 44.891 44.891 45.853 -0.962 RESID 61 (G): H 8.208 8.208 8.273 -0.065 RESID 62 (H): N 119.366 119.366 122.575 -3.209 RESID 62 (H): CA 55.375 55.375 55.618 -0.243 RESID 62 (H): CB 28.338 28.338 28.228 0.110 RESID 62 (H): H 8.250 8.250 7.570 0.680 RESID 63 (Q): N 120.109 120.109 125.751 -5.642 RESID 63 (Q): C 178.616 178.616 176.969 1.647 RESID 63 (Q): CA 60.120 60.120 59.684 0.435 RESID 63 (Q): CB 27.520 27.520 28.785 -1.265 RESID 63 (Q): H 8.314 8.314 7.909 0.405 RESID 64 (A): N 122.074 122.074 122.364 -0.290 RESID 64 (A): C 180.645 180.645 179.031 1.614 RESID 64 (A): CA 54.781 54.781 54.811 -0.030 RESID 64 (A): CB 16.830 16.830 17.895 -1.065 RESID 64 (A): H 8.641 8.641 8.560 0.081 RESID 65 (A): N 122.037 122.037 120.714 1.323 RESID 65 (A): C 179.165 179.165 178.978 0.187 RESID 65 (A): CA 54.300 54.300 54.739 -0.439 RESID 65 (A): CB 17.403 17.403 18.336 -0.933 RESID 65 (A): H 7.947 7.947 7.918 0.029 RESID 66 (M): N 115.905 115.905 119.053 -3.148 RESID 66 (M): C 179.427 179.427 178.157 1.270 RESID 66 (M): CA 56.210 56.210 58.149 -1.939 RESID 66 (M): CB 29.680 29.680 31.922 -2.242 RESID 66 (M): H 8.328 8.328 8.504 -0.176 RESID 67 (Q): N 120.620 120.620 119.330 1.290 RESID 67 (Q): C 178.381 178.381 178.357 0.024 RESID 67 (Q): CA 58.494 58.494 59.210 -0.716 RESID 67 (Q): CB 26.902 26.902 28.627 -1.725 RESID 67 (Q): H 8.177 8.177 8.181 -0.004 RESID 68 (M): N 119.708 119.708 119.163 0.545 RESID 68 (M): C 179.669 179.669 178.820 0.849 RESID 68 (M): CA 58.422 58.422 59.367 -0.945 RESID 68 (M): CB 31.717 31.717 32.601 -0.884 RESID 68 (M): H 7.565 7.565 7.720 -0.155 RESID 69 (L): N 123.233 123.233 119.840 3.393 RESID 69 (L): C 178.454 178.454 178.792 -0.338 RESID 69 (L): CA 58.509 58.509 57.971 0.538 RESID 69 (L): CB 40.712 40.712 41.252 -0.540 RESID 69 (L): H 8.292 8.292 8.401 -0.109 RESID 70 (K): N 119.545 119.545 120.221 -0.676 RESID 70 (K): C 178.891 178.891 178.735 0.156 RESID 70 (K): CA 59.369 59.369 60.219 -0.850 RESID 70 (K): CB 30.800 30.800 32.277 -1.477 RESID 70 (K): H 8.309 8.309 8.367 -0.057 RESID 71 (E): N 119.052 119.052 117.568 1.484 RESID 71 (E): C 179.463 179.463 179.391 0.072 RESID 71 (E): CA 59.085 59.085 59.283 -0.198 RESID 71 (E): CB 28.395 28.395 29.161 -0.766 RESID 71 (E): H 8.167 8.167 7.955 0.212 RESID 72 (T): N 117.959 117.959 117.982 -0.023 RESID 72 (T): C 175.916 175.916 176.619 -0.703 RESID 72 (T): CA 66.929 66.929 67.011 -0.082 RESID 72 (T): CB 68.245 68.245 68.558 -0.313 RESID 72 (T): H 7.798 7.798 7.759 0.039 RESID 73 (I): N 122.304 122.304 121.796 0.508 RESID 73 (I): C 176.862 176.862 177.578 -0.716 RESID 73 (I): CA 65.578 65.578 65.706 -0.128 RESID 73 (I): CB 37.005 37.005 37.850 -0.845 RESID 73 (I): H 8.264 8.264 8.588 -0.324 RESID 74 (N): N 116.969 116.969 118.200 -1.231 RESID 74 (N): C 178.642 178.642 177.095 1.547 RESID 74 (N): CA 55.608 55.608 56.327 -0.718 RESID 74 (N): CB 36.993 36.993 38.178 -1.185 RESID 74 (N): H 8.168 8.168 8.528 -0.360 RESID 75 (E): N 122.119 122.119 120.165 1.954 RESID 75 (E): C 179.549 179.549 178.721 0.828 RESID 75 (E): CA 58.922 58.922 59.696 -0.773 RESID 75 (E): CB 28.408 28.408 29.608 -1.200 RESID 75 (E): H 7.917 7.917 7.893 0.024 RESID 76 (E): N 120.864 120.864 118.717 2.147 RESID 76 (E): C 179.419 179.419 178.457 0.962 RESID 76 (E): CA 57.666 57.666 58.516 -0.850 RESID 76 (E): CB 26.090 26.090 28.451 -2.361 RESID 76 (E): H 8.093 8.093 8.084 0.009 RESID 77 (A): N 124.313 124.313 121.444 2.869 RESID 77 (A): C 178.886 178.886 179.202 -0.316 RESID 77 (A): CA 54.409 54.409 54.971 -0.562 RESID 77 (A): CB 16.646 16.646 18.109 -1.463 RESID 77 (A): H 8.252 8.252 7.972 0.280 RESID 78 (A): N 119.677 119.677 120.586 -0.909 RESID 78 (A): C 181.363 181.363 179.384 1.979 RESID 78 (A): CA 54.216 54.216 54.738 -0.522 RESID 78 (A): CB 16.780 16.780 18.274 -1.494 RESID 78 (A): H 7.448 7.448 7.671 -0.223 RESID 79 (E): N 121.439 121.439 119.868 1.571 RESID 79 (E): C 178.435 178.435 178.095 0.340 RESID 79 (E): CA 58.108 58.108 58.487 -0.379 RESID 79 (E): CB 28.086 28.086 29.384 -1.298 RESID 79 (E): H 7.703 7.703 7.670 0.033 RESID 80 (W): N 121.542 121.542 121.339 0.203 RESID 80 (W): C 179.638 179.638 178.098 1.540 RESID 80 (W): CA 61.332 61.332 60.690 0.642 RESID 80 (W): CB 28.839 28.839 29.654 -0.815 RESID 80 (W): H 8.403 8.403 8.657 -0.254 RESID 81 (D): N 120.032 120.032 118.207 1.825 RESID 81 (D): C 178.560 178.560 178.611 -0.051 RESID 81 (D): CA 57.136 57.136 57.250 -0.114 RESID 81 (D): CB 38.998 38.998 39.878 -0.880 RESID 81 (D): H 8.160 8.160 8.182 -0.022 RESID 82 (R): N 121.010 121.010 119.226 1.784 RESID 82 (R): C 178.218 178.218 178.234 -0.016 RESID 82 (R): CA 58.773 58.773 58.281 0.492 RESID 82 (R): CB 29.634 29.634 30.296 -0.662 RESID 82 (R): H 7.773 7.773 7.353 0.420 RESID 83 (L): N 117.073 117.073 118.904 -1.831 RESID 83 (L): C 176.303 176.303 176.623 -0.320 RESID 83 (L): CA 54.728 54.728 55.827 -1.099 RESID 83 (L): CB 41.595 41.595 42.512 -0.917 RESID 83 (L): H 7.524 7.524 7.894 -0.370 RESID 84 (H): N 117.332 117.332 115.823 1.509 RESID 84 (H): CA 52.667 52.667 52.679 -0.012 RESID 84 (H): CB 26.492 26.492 28.669 -2.177 RESID 84 (H): H 7.605 7.605 8.013 -0.408 RESID 85 (P): C 177.121 177.121 176.840 0.281 RESID 85 (P): CA 62.693 62.693 62.631 0.062 RESID 85 (P): CB 30.970 30.970 32.488 -1.518 RESID 86 (V): N 121.026 121.026 121.980 -0.954 RESID 86 (V): C 176.285 176.285 175.371 0.914 RESID 86 (V): CA 61.702 61.702 63.209 -1.507 RESID 86 (V): CB 31.980 31.980 32.580 -0.600 RESID 86 (V): H 8.128 8.128 8.319 -0.191 RESID 87 (H): N 125.331 125.331 128.010 -2.679 RESID 87 (H): CA 55.413 55.413 55.562 -0.149 RESID 87 (H): CB 29.192 29.192 31.442 -2.250 RESID 87 (H): H 8.764 8.764 8.675 0.089 RESID 88 (A): N 127.669 127.669 129.656 -1.987 RESID 88 (A): C 177.486 177.486 178.293 -0.807 RESID 88 (A): CA 51.838 51.838 52.310 -0.472 RESID 88 (A): CB 18.382 18.382 19.148 -0.766 RESID 88 (A): H 8.390 8.390 8.621 -0.231 RESID 89 (G): N 109.329 109.329 108.965 0.364 RESID 89 (G): C 171.236 171.236 172.582 -1.346 RESID 89 (G): CA 43.948 43.948 43.926 0.022 RESID 89 (G): H 7.941 7.941 7.736 0.205 RESID 90 (P): C 176.958 176.958 176.163 0.795 RESID 90 (P): CA 62.511 62.511 62.686 -0.175 RESID 90 (P): CB 31.228 31.228 32.481 -1.253 RESID 91 (I): N 122.182 122.182 122.037 0.145 RESID 91 (I): C 175.783 175.783 176.114 -0.331 RESID 91 (I): CA 59.715 59.715 59.794 -0.079 RESID 91 (I): CB 37.690 37.690 37.934 -0.244 RESID 91 (I): H 8.241 8.241 8.206 0.035 RESID 92 (A): N 130.752 130.752 130.605 0.147 RESID 92 (A): C 175.049 175.049 176.940 -1.891 RESID 92 (A): CA 50.053 50.053 50.907 -0.854 RESID 92 (A): CB 17.025 17.025 18.495 -1.470 RESID 92 (A): H 8.263 8.263 8.363 -0.100 RESID 93 (P): C 178.175 178.175 177.172 1.003 RESID 93 (P): CA 63.531 63.531 64.473 -0.942 RESID 93 (P): CB 30.598 30.598 31.846 -1.248 RESID 94 (G): N 112.274 112.274 103.673 8.601 RESID 94 (G): C 174.269 174.269 173.929 0.340 RESID 94 (G): CA 44.950 44.950 44.945 0.005 RESID 94 (G): H 8.613 8.613 8.139 0.474 RESID 95 (Q): N 120.049 120.049 118.642 1.407 RESID 95 (Q): C 175.195 175.195 175.119 0.076 RESID 95 (Q): CA 54.181 54.181 54.114 0.068 RESID 95 (Q): CB 28.964 28.964 31.337 -2.373 RESID 95 (Q): H 7.788 7.788 7.861 -0.073 RESID 96 (M): N 121.542 121.542 120.344 1.198 RESID 96 (M): C 176.075 176.075 175.303 0.772 RESID 96 (M): CA 54.302 54.302 54.720 -0.418 RESID 96 (M): CB 33.487 33.487 34.830 -1.343 RESID 96 (M): H 8.414 8.414 8.344 0.070 RESID 97 (R): N 123.895 123.895 126.376 -2.481 RESID 97 (R): C 174.886 174.886 175.949 -1.063 RESID 97 (R): CA 54.851 54.851 56.502 -1.651 RESID 97 (R): CB 29.102 29.102 31.288 -2.186 RESID 97 (R): H 8.668 8.668 8.559 0.109 RESID 98 (E): N 123.454 123.454 125.041 -1.587 RESID 98 (E): C 174.698 174.698 175.304 -0.606 RESID 98 (E): CA 53.934 53.934 54.842 -0.908 RESID 98 (E): CB 28.870 28.870 29.776 -0.906 RESID 98 (E): H 8.640 8.640 8.704 -0.064 RESID 99 (P): C 177.310 177.310 176.253 1.057 RESID 99 (P): CA 62.255 62.255 62.012 0.243 RESID 100 (R): N 122.249 122.249 121.445 0.804 RESID 100 (R): C 178.541 178.541 178.316 0.225 RESID 100 (R): CA 52.791 52.791 54.925 -2.134 RESID 100 (R): CB 29.651 29.651 31.977 -2.325 RESID 100 (R): H 9.705 9.705 8.362 1.343 RESID 101 (G): N 117.171 117.171 108.068 9.103 RESID 101 (G): C 176.082 176.082 176.058 0.024 RESID 101 (G): CA 47.978 47.978 47.731 0.247 RESID 101 (G): H 11.576 11.576 9.174 2.402 RESID 102 (S): N 115.107 115.107 115.743 -0.636 RESID 102 (S): C 176.928 176.928 176.223 0.705 RESID 102 (S): CA 60.505 60.505 61.627 -1.122 RESID 102 (S): CB 61.273 61.273 62.537 -1.264 RESID 102 (S): H 9.200 9.200 8.606 0.594 RESID 103 (D): N 123.327 123.327 123.020 0.307 RESID 103 (D): C 179.792 179.792 177.935 1.857 RESID 103 (D): CA 56.436 56.436 57.098 -0.662 RESID 103 (D): CB 40.660 40.660 40.496 0.164 RESID 103 (D): H 7.313 7.313 7.399 -0.086 RESID 104 (I): N 126.089 126.089 118.988 7.101 RESID 104 (I): C 172.708 172.708 176.511 -3.803 RESID 104 (I): CA 65.268 65.268 64.001 1.267 RESID 104 (I): CB 35.733 35.733 37.421 -1.688 RESID 104 (I): H 7.376 7.376 7.432 -0.056 RESID 105 (A): N 112.574 112.574 118.245 -5.671 RESID 105 (A): C 177.245 177.245 177.569 -0.324 RESID 105 (A): CA 50.158 50.158 51.631 -1.473 RESID 105 (A): CB 17.583 17.583 19.125 -1.542 RESID 105 (A): H 6.905 6.905 7.542 -0.637 RESID 106 (G): N 102.545 102.545 106.737 -4.192 RESID 106 (G): C 173.806 173.806 175.455 -1.649 RESID 106 (G): CA 44.935 44.935 45.841 -0.906 RESID 106 (G): H 6.901 6.901 7.339 -0.438 RESID 107 (T): N 113.545 113.545 115.513 -1.968 RESID 107 (T): C 176.994 176.994 175.704 1.290 RESID 107 (T): CA 63.491 63.491 65.247 -1.756 RESID 107 (T): CB 68.163 68.163 68.904 -0.741 RESID 107 (T): H 8.167 8.167 7.886 0.281 RESID 108 (T): N 106.587 106.587 112.094 -5.507 RESID 108 (T): C 173.286 173.286 174.318 -1.032 RESID 108 (T): CA 60.644 60.644 61.355 -0.711 RESID 108 (T): CB 68.841 68.841 69.784 -0.943 RESID 108 (T): H 7.078 7.078 7.582 -0.504 RESID 109 (S): N 112.545 112.545 116.971 -4.426 RESID 109 (S): C 174.072 174.072 173.551 0.521 RESID 109 (S): CA 53.759 53.759 57.314 -3.555 RESID 109 (S): CB 65.925 65.925 66.319 -0.394 RESID 109 (S): H 7.063 7.063 7.910 -0.847 RESID 110 (T): N 113.000 113.000 114.418 -1.418 RESID 110 (T): C 175.876 175.876 175.783 0.093 RESID 110 (T): CA 59.109 59.109 60.412 -1.303 RESID 110 (T): CB 70.769 70.769 70.582 0.187 RESID 110 (T): H 8.787 8.787 8.717 0.070 RESID 111 (L): N 122.955 122.955 122.432 0.523 RESID 111 (L): C 178.190 178.190 178.997 -0.807 RESID 111 (L): CA 57.509 57.509 58.103 -0.594 RESID 111 (L): CB 39.984 39.984 40.694 -0.710 RESID 111 (L): H 8.744 8.744 8.515 0.229 RESID 112 (Q): N 116.038 116.038 117.797 -1.759 RESID 112 (Q): C 179.694 179.694 178.498 1.196 RESID 112 (Q): CA 59.104 59.104 59.447 -0.343 RESID 112 (Q): CB 26.831 26.831 27.758 -0.926 RESID 112 (Q): H 8.087 8.087 8.711 -0.624 RESID 113 (E): N 121.141 121.141 119.964 1.177 RESID 113 (E): C 177.739 177.739 179.062 -1.323 RESID 113 (E): CA 58.363 58.363 59.107 -0.744 RESID 113 (E): CB 28.268 28.268 29.131 -0.863 RESID 113 (E): H 7.597 7.597 7.665 -0.068 RESID 114 (Q): N 118.191 118.191 119.382 -1.191 RESID 114 (Q): C 178.242 178.242 178.639 -0.397 RESID 114 (Q): CA 59.584 59.584 59.461 0.123 RESID 114 (Q): CB 26.944 26.944 28.938 -1.994 RESID 114 (Q): H 7.939 7.939 8.145 -0.206 RESID 115 (I): N 118.450 118.450 120.009 -1.559 RESID 115 (I): C 179.560 179.560 178.162 1.398 RESID 115 (I): CA 65.128 65.128 64.971 0.158 RESID 115 (I): CB 37.374 37.374 37.699 -0.325 RESID 115 (I): H 8.568 8.568 8.618 -0.050 RESID 116 (G): N 111.333 111.333 108.043 3.290 RESID 116 (G): C 176.068 176.068 176.290 -0.222 RESID 116 (G): CA 46.753 46.753 46.834 -0.081 RESID 116 (G): H 8.096 8.096 8.157 -0.061 RESID 117 (W): N 121.898 121.898 122.731 -0.833 RESID 117 (W): C 178.922 178.922 178.896 0.026 RESID 117 (W): CA 61.621 61.621 58.600 3.021 RESID 117 (W): CB 26.857 26.857 29.125 -2.268 RESID 117 (W): H 8.209 8.209 7.982 0.227 RESID 118 (M): N 116.542 116.542 117.675 -1.133 RESID 118 (M): C 177.388 177.388 177.389 -0.001 RESID 118 (M): CA 59.236 59.236 57.915 1.321 RESID 118 (M): CB 33.926 33.926 32.680 1.246 RESID 118 (M): H 8.444 8.444 8.374 0.070 RESID 119 (T): N 105.059 105.059 108.406 -3.347 RESID 119 (T): C 173.698 173.698 174.507 -0.809 RESID 119 (T): CA 60.733 60.733 61.763 -1.030 RESID 119 (T): CB 69.513 69.513 69.497 0.016 RESID 119 (T): H 7.846 7.846 7.827 0.019 RESID 120 (H): N 123.771 123.771 124.387 -0.616 RESID 120 (H): CA 56.833 56.833 57.117 -0.284 RESID 120 (H): CB 28.064 28.064 31.307 -3.243 RESID 120 (H): H 7.164 7.164 7.849 -0.685 RESID 121 (N): N 119.903 119.903 120.464 -0.561 RESID 121 (N): C 172.676 172.676 173.602 -0.926 RESID 121 (N): CA 48.856 48.856 50.804 -1.948 RESID 121 (N): CB 39.097 39.097 38.150 0.947 RESID 121 (N): H 7.343 7.343 7.613 -0.270 RESID 123 (P): C 177.534 177.534 176.097 1.437 RESID 123 (P): CA 63.741 63.741 63.171 0.570 RESID 123 (P): CB 31.775 31.775 32.262 -0.487 RESID 124 (I): N 122.849 122.849 121.971 0.878 RESID 124 (I): C 176.283 176.283 174.798 1.485 RESID 124 (I): CA 58.730 58.730 57.179 1.551 RESID 124 (I): CB 37.233 37.233 37.893 -0.660 RESID 124 (I): H 8.169 8.169 8.623 -0.454 RESID 125 (P): C 176.868 176.868 178.039 -1.171 RESID 125 (P): CA 62.385 62.385 62.173 0.212 RESID 125 (P): CB 27.782 27.782 29.513 -1.731 RESID 126 (V): N 116.294 116.294 118.445 -2.151 RESID 126 (V): C 176.590 176.590 177.042 -0.452 RESID 126 (V): CA 65.363 65.363 65.393 -0.030 RESID 126 (V): CB 29.835 29.835 30.989 -1.154 RESID 126 (V): H 8.970 8.970 8.001 0.969 RESID 127 (G): N 106.447 106.447 108.323 -1.876 RESID 127 (G): C 174.703 174.703 175.451 -0.748 RESID 127 (G): CA 46.749 46.749 47.293 -0.544 RESID 127 (G): H 7.652 7.652 8.171 -0.519 RESID 128 (E): N 121.623 121.623 122.265 -0.642 RESID 128 (E): C 179.564 179.564 178.784 0.780 RESID 128 (E): CA 57.803 57.803 58.896 -1.093 RESID 128 (E): CB 28.431 28.431 29.306 -0.875 RESID 128 (E): H 7.487 7.487 7.567 -0.080 RESID 129 (I): N 121.512 121.512 119.996 1.516 RESID 129 (I): C 176.160 176.160 177.347 -1.187 RESID 129 (I): CA 64.812 64.812 64.901 -0.090 RESID 129 (I): CB 37.048 37.048 37.513 -0.465 RESID 129 (I): H 7.989 7.989 7.957 0.032 RESID 130 (Y): N 117.173 117.173 119.428 -2.255 RESID 130 (Y): C 178.253 178.253 177.093 1.160 RESID 130 (Y): CA 55.781 55.781 59.830 -4.049 RESID 130 (Y): CB 35.821 35.821 37.793 -1.972 RESID 130 (Y): H 7.165 7.165 7.631 -0.466 RESID 131 (K): N 116.783 116.783 119.415 -2.632 RESID 131 (K): C 177.704 177.704 178.636 -0.932 RESID 131 (K): CA 59.987 59.987 59.711 0.276 RESID 131 (K): CB 31.065 31.065 32.137 -1.072 RESID 131 (K): H 7.893 7.893 7.804 0.089 RESID 132 (R): N 118.109 118.109 119.763 -1.654 RESID 132 (R): C 179.163 179.163 178.620 0.543 RESID 132 (R): CA 59.443 59.443 59.831 -0.388 RESID 132 (R): CB 28.311 28.311 30.052 -1.741 RESID 132 (R): H 7.444 7.444 7.798 -0.354 RESID 133 (W): N 122.208 122.208 118.609 3.599 RESID 133 (W): C 178.412 178.412 178.964 -0.552 RESID 133 (W): CA 57.982 57.982 58.903 -0.921 RESID 133 (W): CB 28.473 28.473 28.580 -0.107 RESID 133 (W): H 7.848 7.848 7.557 0.291 RESID 134 (I): N 119.377 119.377 120.014 -0.637 RESID 134 (I): C 178.229 178.229 178.276 -0.047 RESID 134 (I): CA 64.967 64.967 65.798 -0.831 RESID 134 (I): CB 36.899 36.899 37.472 -0.573 RESID 134 (I): H 8.366 8.366 7.918 0.448 RESID 135 (I): N 121.583 121.583 120.058 1.525 RESID 135 (I): C 178.458 178.458 177.983 0.475 RESID 135 (I): CA 65.759 65.759 65.655 0.104 RESID 135 (I): CB 36.560 36.560 37.650 -1.090 RESID 135 (I): H 8.721 8.721 8.092 0.629 RESID 136 (L): N 122.910 122.910 119.847 3.063 RESID 136 (L): C 180.667 180.667 179.302 1.365 RESID 136 (L): CA 58.390 58.390 58.051 0.339 RESID 136 (L): CB 40.278 40.278 41.269 -0.991 RESID 136 (L): H 8.195 8.195 8.267 -0.072 RESID 137 (G): N 108.295 108.295 107.128 1.167 RESID 137 (G): C 175.559 175.559 176.076 -0.517 RESID 137 (G): CA 47.061 47.061 47.061 0.000 RESID 137 (G): H 8.105 8.105 7.972 0.133 RESID 138 (L): N 123.082 123.082 122.562 0.520 RESID 138 (L): C 178.850 178.850 178.727 0.123 RESID 138 (L): CA 57.568 57.568 57.794 -0.226 RESID 138 (L): CB 40.986 40.986 41.584 -0.598 RESID 138 (L): H 9.333 9.333 8.350 0.983 RESID 139 (N): N 117.938 117.938 117.628 0.310 RESID 139 (N): C 177.742 177.742 177.510 0.232 RESID 139 (N): CA 56.583 56.583 56.386 0.197 RESID 139 (N): CB 38.574 38.574 38.292 0.282 RESID 139 (N): H 8.607 8.607 8.346 0.261 RESID 140 (K): N 119.634 119.634 120.045 -0.411 RESID 140 (K): C 178.941 178.941 179.192 -0.251 RESID 140 (K): CA 59.532 59.532 59.536 -0.004 RESID 140 (K): CB 31.590 31.590 32.433 -0.843 RESID 140 (K): H 7.489 7.489 7.594 -0.105 RESID 141 (I): N 120.495 120.495 120.177 0.318 RESID 141 (I): C 178.242 178.242 178.314 -0.072 RESID 141 (I): CA 64.715 64.715 65.171 -0.457 RESID 141 (I): CB 37.361 37.361 38.147 -0.786 RESID 141 (I): H 7.820 7.820 7.948 -0.128 RESID 142 (V): N 118.963 118.963 118.967 -0.004 RESID 142 (V): C 178.837 178.837 177.847 0.990 RESID 142 (V): CA 65.102 65.102 65.748 -0.646 RESID 142 (V): CB 30.802 30.802 31.230 -0.428 RESID 142 (V): H 8.420 8.420 8.291 0.129 RESID 143 (R): N 118.110 118.110 119.313 -1.203 RESID 143 (R): C 177.905 177.905 178.887 -0.982 RESID 143 (R): CA 58.020 58.020 59.213 -1.193 RESID 143 (R): CB 29.103 29.103 30.040 -0.937 RESID 143 (R): H 7.513 7.513 8.102 -0.589 RESID 144 (M): N 118.063 118.063 118.326 -0.263 RESID 144 (M): CA 57.002 57.002 58.580 -1.578 RESID 144 (M): CB 31.937 31.937 32.760 -0.823 RESID 144 (M): H 7.708 7.708 7.710 -0.002 RESID 150 (I): C 175.950 175.950 176.306 -0.356 RESID 150 (I): CA 54.937 54.937 63.364 -8.427 RESID 151 (L): N 121.739 121.739 120.685 1.054 RESID 151 (L): C 179.081 179.081 176.631 2.450 RESID 151 (L): CA 57.887 57.887 57.288 0.599 RESID 151 (L): CB 40.276 40.276 41.939 -1.663 RESID 151 (L): H 8.088 8.088 8.098 -0.010 RESID 152 (D): N 116.919 116.919 114.285 2.634 RESID 152 (D): CA 54.733 54.733 53.367 1.366 RESID 152 (D): CB 37.577 37.577 41.049 -3.472 RESID 152 (D): H 8.280 8.280 7.715 0.565 RESID 154 (R): C 175.767 175.767 175.182 0.585 RESID 154 (R): CA 53.765 53.765 54.400 -0.635 RESID 154 (R): CB 31.828 31.828 33.434 -1.606 RESID 155 (Q): N 127.597 127.597 126.133 1.464 RESID 155 (Q): C 177.138 177.138 175.218 1.920 RESID 155 (Q): CA 55.402 55.402 55.860 -0.458 RESID 155 (Q): CB 26.369 26.369 29.397 -3.028 RESID 155 (Q): H 7.702 7.702 7.697 0.005 RESID 156 (G): N 116.971 116.971 112.624 4.347 RESID 156 (G): C 173.487 173.487 175.011 -1.524 RESID 156 (G): CA 44.620 44.620 43.013 1.607 RESID 156 (G): H 9.766 9.766 8.481 1.285 RESID 157 (P): C 177.024 177.024 176.936 0.088 RESID 157 (P): CA 65.236 65.236 64.688 0.548 RESID 158 (K): N 115.398 115.398 113.971 1.427 RESID 158 (K): C 175.647 175.647 175.779 -0.132 RESID 158 (K): CA 53.552 53.552 54.999 -1.447 RESID 158 (K): CB 31.288 31.288 32.861 -1.573 RESID 158 (K): H 8.449 8.449 7.935 0.514 RESID 159 (E): N 126.015 126.015 123.171 2.844 RESID 159 (E): C 174.613 174.613 174.886 -0.273 RESID 159 (E): CA 53.094 53.094 53.674 -0.580 RESID 159 (E): CB 30.960 30.960 29.277 1.683 RESID 159 (E): H 6.965 6.965 7.571 -0.606 RESID 160 (P): C 177.549 177.549 177.271 0.278 RESID 160 (P): CA 62.981 62.981 63.194 -0.213 RESID 160 (P): CB 31.569 31.569 32.189 -0.620 RESID 161 (F): N 128.330 128.330 124.950 3.380 RESID 161 (F): C 176.802 176.802 176.890 -0.088 RESID 161 (F): CA 62.509 62.509 62.375 0.134 RESID 161 (F): CB 38.425 38.425 39.764 -1.339 RESID 161 (F): H 9.365 9.365 9.160 0.205 RESID 162 (R): N 115.935 115.935 117.871 -1.936 RESID 162 (R): C 177.306 177.306 177.786 -0.480 RESID 162 (R): CA 59.309 59.309 59.240 0.069 RESID 162 (R): CB 28.973 28.973 29.065 -0.092 RESID 162 (R): H 8.955 8.955 8.480 0.475 RESID 163 (D): N 119.341 119.341 120.769 -1.428 RESID 163 (D): C 178.200 178.200 178.055 0.145 RESID 163 (D): CA 56.673 56.673 56.893 -0.220 RESID 163 (D): CB 39.404 39.404 40.494 -1.090 RESID 163 (D): H 6.915 6.915 7.766 -0.851 RESID 164 (Y): N 124.517 124.517 122.036 2.481 RESID 164 (Y): C 176.010 176.010 176.936 -0.926 RESID 164 (Y): CA 59.022 59.022 61.095 -2.073 RESID 164 (Y): CB 37.334 37.334 38.227 -0.893 RESID 164 (Y): H 7.449 7.449 7.624 -0.175 RESID 165 (V): N 120.308 120.308 118.686 1.622 RESID 165 (V): C 177.809 177.809 178.061 -0.252 RESID 165 (V): CA 66.119 66.119 66.957 -0.838 RESID 165 (V): CB 30.516 30.516 30.448 0.068 RESID 165 (V): H 8.233 8.233 7.967 0.266 RESID 166 (D): N 118.556 118.556 119.790 -1.234 RESID 166 (D): C 178.967 178.967 178.555 0.412 RESID 166 (D): CA 57.397 57.397 57.490 -0.094 RESID 166 (D): CB 40.402 40.402 40.702 -0.300 RESID 166 (D): H 7.477 7.477 7.788 -0.311 RESID 167 (R): N 119.305 119.305 119.955 -0.650 RESID 167 (R): C 179.130 179.130 178.395 0.735 RESID 167 (R): CA 59.632 59.632 58.495 1.137 RESID 167 (R): CB 29.301 29.301 29.520 -0.219 RESID 167 (R): H 7.763 7.763 7.893 -0.130 RESID 168 (F): N 124.615 124.615 120.617 3.998 RESID 168 (F): CA 61.879 61.879 62.102 -0.223 RESID 168 (F): H 8.964 8.964 8.509 0.455 RESID 193 (N): C 175.073 175.073 173.935 1.138 RESID 193 (N): CA 52.412 52.412 52.970 -0.558 RESID 193 (N): CB 37.527 37.527 39.354 -1.827 RESID 194 (A): N 124.930 124.930 122.439 2.491 RESID 194 (A): C 175.707 175.707 176.970 -1.263 RESID 194 (A): CA 51.299 51.299 52.046 -0.747 RESID 194 (A): CB 17.885 17.885 19.716 -1.831 RESID 194 (A): H 7.170 7.170 7.451 -0.281 RESID 195 (N): N 119.594 119.594 119.591 0.003 RESID 195 (N): C 172.979 172.979 175.312 -2.333 RESID 195 (N): CA 50.967 50.967 51.837 -0.870 RESID 195 (N): CB 34.808 34.808 37.120 -2.312 RESID 195 (N): H 8.983 8.983 8.164 0.819 RESID 196 (P): C 178.957 178.957 178.121 0.836 RESID 196 (P): CA 66.313 66.313 66.240 0.073 RESID 196 (P): CB 31.188 31.188 31.770 -0.583 RESID 197 (D): N 115.874 115.874 116.515 -0.641 RESID 197 (D): C 179.114 179.114 178.434 0.680 RESID 197 (D): CA 56.882 56.882 56.600 0.282 RESID 197 (D): CB 40.320 40.320 40.443 -0.123 RESID 197 (D): H 7.625 7.625 8.587 -0.962 RESID 198 (C): N 116.924 116.924 119.827 -2.903 RESID 198 (C): C 176.465 176.465 176.049 0.416 RESID 198 (C): CA 63.169 63.169 61.523 1.645 RESID 198 (C): CB 27.167 27.167 28.022 -0.855 RESID 198 (C): H 8.464 8.464 9.126 -0.662 RESID 199 (K): N 122.133 122.133 121.222 0.911 RESID 199 (K): C 178.115 178.115 178.541 -0.426 RESID 199 (K): CA 60.964 60.964 60.059 0.905 RESID 199 (K): CB 31.361 31.361 32.392 -1.031 RESID 199 (K): H 9.412 9.412 8.600 0.812 RESID 200 (T): N 113.262 113.262 113.179 0.083 RESID 200 (T): C 176.415 176.415 176.494 -0.079 RESID 200 (T): CA 66.219 66.219 65.796 0.423 RESID 200 (T): CB 68.297 68.297 68.478 -0.181 RESID 200 (T): H 7.494 7.494 7.740 -0.246 RESID 201 (I): N 122.732 122.732 121.621 1.111 RESID 201 (I): C 178.415 178.415 178.465 -0.050 RESID 201 (I): CA 63.967 63.967 62.678 1.289 RESID 201 (I): CB 37.242 37.242 37.036 0.206 RESID 201 (I): H 6.728 6.728 7.111 -0.383 RESID 202 (L): N 119.251 119.251 120.954 -1.703 RESID 202 (L): C 180.658 180.658 179.252 1.406 RESID 202 (L): CA 57.064 57.064 57.902 -0.838 RESID 202 (L): CB 40.987 40.987 41.340 -0.353 RESID 202 (L): H 8.385 8.385 8.567 -0.182 RESID 203 (K): N 119.240 119.240 118.226 1.014 RESID 203 (K): C 178.347 178.347 177.159 1.188 RESID 203 (K): CA 58.297 58.297 57.973 0.324 RESID 203 (K): CB 30.704 30.704 32.617 -1.913 RESID 203 (K): H 8.395 8.395 8.441 -0.046 RESID 204 (A): N 120.584 120.584 120.931 -0.347 RESID 204 (A): C 178.811 178.811 177.605 1.206 RESID 204 (A): CA 52.939 52.939 51.762 1.177 RESID 204 (A): CB 17.462 17.462 19.316 -1.853 RESID 204 (A): H 7.115 7.115 7.416 -0.301 RESID 205 (L): N 118.684 118.684 120.443 -1.759 RESID 205 (L): C 178.468 178.468 177.437 1.031 RESID 205 (L): CA 55.890 55.890 54.345 1.545 RESID 205 (L): CB 41.404 41.404 42.412 -1.008 RESID 205 (L): H 7.352 7.352 7.242 0.110 RESID 206 (G): N 104.984 104.984 107.463 -2.479 RESID 206 (G): C 171.732 171.732 174.926 -3.194 RESID 206 (G): CA 43.912 43.912 44.332 -0.420 RESID 206 (G): H 7.381 7.381 8.432 -1.051 RESID 207 (P): C 178.227 178.227 177.611 0.616 RESID 207 (P): CA 63.017 63.017 63.913 -0.896 RESID 207 (P): CB 30.945 30.945 32.105 -1.160 RESID 208 (G): N 110.320 110.320 107.057 3.263 RESID 208 (G): C 174.622 174.622 173.609 1.013 RESID 208 (G): CA 44.911 44.911 44.477 0.434 RESID 208 (G): H 8.686 8.686 8.295 0.391 RESID 209 (A): N 123.707 123.707 124.878 -1.171 RESID 209 (A): C 177.737 177.737 177.430 0.307 RESID 209 (A): CA 52.003 52.003 52.572 -0.569 RESID 209 (A): CB 18.744 18.744 19.242 -0.498 RESID 209 (A): H 7.150 7.150 7.859 -0.709 RESID 210 (T): N 113.619 113.619 114.693 -1.074 RESID 210 (T): C 175.876 175.876 176.135 -0.259 RESID 210 (T): CA 60.024 60.024 60.815 -0.791 RESID 210 (T): CB 70.901 70.901 70.291 0.610 RESID 210 (T): H 8.527 8.527 7.904 0.623 RESID 211 (L): N 122.955 122.955 124.230 -1.275 RESID 211 (L): C 179.156 179.156 179.278 -0.122 RESID 211 (L): CA 57.708 57.708 58.459 -0.750 RESID 211 (L): CB 40.105 40.105 41.554 -1.449 RESID 211 (L): H 8.744 8.744 8.723 0.021 RESID 212 (E): N 117.895 117.895 119.373 -1.478 RESID 212 (E): C 179.562 179.562 178.877 0.685 RESID 212 (E): CA 59.890 59.890 59.789 0.101 RESID 212 (E): CB 28.175 28.175 29.279 -1.104 RESID 212 (E): H 8.475 8.475 8.708 -0.233 RESID 213 (E): N 120.952 120.952 119.353 1.599 RESID 213 (E): C 180.145 180.145 179.101 1.044 RESID 213 (E): CA 58.972 58.972 58.984 -0.012 RESID 213 (E): CB 28.702 28.702 29.136 -0.434 RESID 213 (E): H 7.697 7.697 7.585 0.112 RESID 214 (M): N 120.336 120.336 119.645 0.691 RESID 214 (M): C 177.479 177.479 178.422 -0.943 RESID 214 (M): CA 59.799 59.799 59.857 -0.058 RESID 214 (M): CB 32.189 32.189 32.586 -0.397 RESID 214 (M): H 8.425 8.425 8.412 0.013 RESID 215 (M): N 117.288 117.288 119.360 -2.072 RESID 215 (M): C 179.727 179.727 178.141 1.586 RESID 215 (M): CA 58.940 58.940 58.307 0.633 RESID 215 (M): CB 31.779 31.779 31.972 -0.193 RESID 215 (M): H 8.724 8.724 8.388 0.336 RESID 216 (T): N 117.071 117.071 115.262 1.809 RESID 216 (T): C 176.723 176.723 177.232 -0.509 RESID 216 (T): CA 66.075 66.075 66.761 -0.686 RESID 216 (T): CB 68.086 68.086 68.672 -0.586 RESID 216 (T): H 8.249 8.249 8.001 0.248 RESID 217 (A): N 123.326 123.326 124.727 -1.401 RESID 217 (A): C 179.598 179.598 178.634 0.964 RESID 217 (A): CA 54.428 54.428 54.428 0.000 RESID 217 (A): CB 18.026 18.026 18.579 -0.553 RESID 217 (A): H 7.888 7.888 8.229 -0.341 RESID 218 (C): N 111.345 111.345 116.233 -4.888 RESID 218 (C): C 175.569 175.569 173.910 1.659 RESID 218 (C): CA 59.945 59.945 58.408 1.537 RESID 218 (C): CB 27.627 27.627 27.984 -0.357 RESID 218 (C): H 7.323 7.323 7.678 -0.355 RESID 219 (Q): N 122.489 122.489 121.536 0.953 RESID 219 (Q): C 176.515 176.515 176.350 0.165 RESID 219 (Q): CA 57.867 57.867 57.277 0.590 RESID 219 (Q): CB 27.685 27.685 28.922 -1.237 RESID 219 (Q): H 7.449 7.449 7.388 0.061 RESID 220 (G): N 109.961 109.961 113.368 -3.407 RESID 220 (G): C 174.537 174.537 173.818 0.719 RESID 220 (G): CA 44.908 44.908 45.398 -0.490 RESID 220 (G): H 8.537 8.537 8.649 -0.112 N HA C CA CB H RESID 3 (V): -0.745 ----- -0.209 -0.761 -1.882 -0.141 RESID 4 (Q): -1.282 ----- 1.132 -0.085 -1.037 -0.314 RESID 5 (N): 1.443 ----- 0.107 -2.797 -1.098 -0.129 RESID 6 (L): -3.419 ----- 1.042 -0.408 -1.456 -0.547 RESID 7 (Q): -0.997 ----- -0.131 0.264 -0.234 -0.408 RESID 8 (G): 2.241 ----- 0.131 -0.126 ----- 0.479 RESID 9 (Q): 1.517 ----- -0.234 -1.376 -0.564 -0.137 RESID 10 (M): -1.304 ----- -0.492 -0.700 -1.315 -0.238 RESID 11 (V): 0.915 ----- -0.112 0.263 -0.761 0.144 RESID 12 (H): 4.006 ----- ----- 2.892 1.342 0.488 RESID 13 (Q): 1.512 ----- -0.811 -0.582 1.176 -0.258 RESID 14 (A): -2.679 ----- 0.044 -0.301 -1.605 -0.126 RESID 15 (I): 2.884 ----- -1.566 0.481 0.022 -0.204 RESID 16 (S): 2.776 ----- -0.162 -1.052 -1.271 0.132 RESID 17 (P): ----- ----- 0.866 -0.069 -0.697 ----- RESID 18 (R): 0.239 ----- 0.999 -1.336 -0.863 0.163 RESID 19 (T): 4.230 ----- -0.570 0.205 -0.601 0.280 RESID 20 (L): -1.668 ----- -1.028 -0.290 -1.280 -0.594 RESID 21 (N): -1.227 ----- -0.160 -0.540 -0.369 0.185 RESID 22 (A): -1.237 ----- ----- -0.714 -0.747 -0.344 RESID 23 (W): ----- ----- -2.279 -2.217 ----- ----- RESID 24 (V): 0.040 ----- 0.217 0.196 -0.736 0.077 RESID 25 (K): -3.026 ----- -0.313 -0.959 -1.568 0.103 RESID 26 (V): ----- ----- -0.445 -1.132 ----- ----- RESID 27 (V): 1.223 ----- 1.342 -0.761 ----- -0.107 RESID 28 (E): 1.656 ----- -0.623 -0.472 -0.483 0.653 RESID 29 (E): -2.442 ----- -0.106 0.094 -0.174 -0.017 RESID 30 (K): -4.413 ----- 1.103 1.023 1.471 -0.004 RESID 31 (A): 0.285 ----- -2.573 -1.714 -1.845 0.531 RESID 32 (F): -2.786 ----- 0.086 1.929 -1.220 -0.824 RESID 33 (S): -3.734 ----- -1.101 -0.508 -0.292 -0.346 RESID 34 (P): ----- ----- 0.014 0.211 -0.999 ----- RESID 35 (E): 0.157 ----- -1.226 -0.855 -0.121 -0.180 RESID 36 (V): -2.562 ----- -0.942 -1.413 -0.918 0.248 RESID 37 (I): -0.853 ----- 0.406 0.194 -1.466 -0.074 RESID 38 (P): ----- ----- 1.317 -1.057 -1.757 ----- RESID 39 (M): -0.948 ----- -1.053 0.370 -0.778 -0.574 RESID 40 (F): 0.609 ----- 1.000 0.040 -1.202 -0.110 RESID 41 (S): -0.665 ----- -0.665 1.065 ----- 0.253 RESID 42 (A): -2.206 ----- 0.331 -0.508 -1.204 0.168 RESID 43 (L): ----- ----- -0.978 -1.306 ----- ----- RESID 44 (S): -0.541 ----- 0.657 -0.298 -0.468 -0.307 RESID 45 (E): 2.509 ----- 1.226 -0.077 -1.481 -0.022 RESID 46 (G): 4.144 ----- 0.288 0.444 ----- 0.762 RESID 47 (A): -4.613 ----- 1.191 0.677 -0.123 -0.078 RESID 48 (T): -6.716 ----- 0.077 -0.908 0.600 0.629 RESID 49 (P): ----- ----- -1.465 0.389 -1.876 ----- RESID 50 (Q): -1.062 ----- 1.047 0.640 0.115 0.340 RESID 51 (D): -0.130 ----- -0.761 -0.072 0.248 0.249 RESID 52 (L): 1.033 ----- 0.087 -0.254 -2.405 -0.315 RESID 53 (N): 0.704 ----- 0.674 0.125 -0.638 0.175 RESID 54 (T): 2.359 ----- 0.382 0.370 -1.270 0.445 RESID 55 (M): 0.817 ----- 0.601 1.982 0.394 -0.009 RESID 56 (L): 1.941 ----- -0.769 0.375 -1.272 0.585 RESID 57 (N): -2.067 ----- -0.807 -1.754 -1.154 -0.247 RESID 58 (T): -3.763 ----- -0.802 -1.734 -0.099 -0.394 RESID 59 (V): 3.741 ----- -0.142 2.732 -0.314 -0.259 RESID 60 (G): 2.172 ----- -0.776 -2.276 ----- 0.721 RESID 61 (G): 0.989 ----- -1.429 -0.962 ----- -0.065 RESID 62 (H): -3.209 ----- ----- -0.243 0.110 0.680 RESID 63 (Q): -5.642 ----- 1.647 0.435 -1.265 0.405 RESID 64 (A): -0.290 ----- 1.614 -0.030 -1.065 0.081 RESID 65 (A): 1.323 ----- 0.187 -0.439 -0.933 0.029 RESID 66 (M): -3.148 ----- 1.270 -1.939 -2.242 -0.176 RESID 67 (Q): 1.290 ----- 0.024 -0.716 -1.725 -0.004 RESID 68 (M): 0.545 ----- 0.849 -0.945 -0.884 -0.155 RESID 69 (L): 3.393 ----- -0.338 0.538 -0.540 -0.109 RESID 70 (K): -0.676 ----- 0.156 -0.850 -1.477 -0.057 RESID 71 (E): 1.484 ----- 0.072 -0.198 -0.766 0.212 RESID 72 (T): -0.023 ----- -0.703 -0.082 -0.313 0.039 RESID 73 (I): 0.508 ----- -0.716 -0.128 -0.845 -0.324 RESID 74 (N): -1.231 ----- 1.547 -0.718 -1.185 -0.360 RESID 75 (E): 1.954 ----- 0.828 -0.773 -1.200 0.024 RESID 76 (E): 2.147 ----- 0.962 -0.850 -2.361 0.009 RESID 77 (A): 2.869 ----- -0.316 -0.562 -1.463 0.280 RESID 78 (A): -0.909 ----- 1.979 -0.522 -1.494 -0.223 RESID 79 (E): 1.571 ----- 0.340 -0.379 -1.298 0.033 RESID 80 (W): 0.203 ----- 1.540 0.642 -0.815 -0.254 RESID 81 (D): 1.825 ----- -0.051 -0.114 -0.880 -0.022 RESID 82 (R): 1.784 ----- -0.016 0.492 -0.662 0.420 RESID 83 (L): -1.831 ----- -0.320 -1.099 -0.917 -0.370 RESID 84 (H): 1.509 ----- ----- -0.012 -2.177 -0.408 RESID 85 (P): ----- ----- 0.281 0.062 -1.518 ----- RESID 86 (V): -0.954 ----- 0.914 -1.507 -0.600 -0.191 RESID 87 (H): -2.679 ----- ----- -0.149 -2.250 0.089 RESID 88 (A): -1.987 ----- -0.807 -0.472 -0.766 -0.231 RESID 89 (G): 0.364 ----- -1.346 0.022 ----- 0.205 RESID 90 (P): ----- ----- 0.795 -0.175 -1.253 ----- RESID 91 (I): 0.145 ----- -0.331 -0.079 -0.244 0.035 RESID 92 (A): 0.147 ----- -1.891 -0.854 -1.470 -0.100 RESID 93 (P): ----- ----- 1.003 -0.942 -1.248 ----- RESID 94 (G): 8.601 ----- 0.340 0.005 ----- 0.474 RESID 95 (Q): 1.407 ----- 0.076 0.068 -2.373 -0.073 RESID 96 (M): 1.198 ----- 0.772 -0.418 -1.343 0.070 RESID 97 (R): -2.481 ----- -1.063 -1.651 -2.186 0.109 RESID 98 (E): -1.587 ----- -0.606 -0.908 -0.906 -0.064 RESID 99 (P): ----- ----- 1.057 0.243 ----- ----- RESID 100 (R): 0.804 ----- 0.225 -2.134 -2.325 1.343 RESID 101 (G): 9.103 ----- 0.024 0.247 ----- 2.402 RESID 102 (S): -0.636 ----- 0.705 -1.122 -1.264 0.594 RESID 103 (D): 0.307 ----- 1.857 -0.662 0.164 -0.086 RESID 104 (I): 7.101 ----- -3.803 1.267 -1.688 -0.056 RESID 105 (A): -5.671 ----- -0.324 -1.473 -1.542 -0.637 RESID 106 (G): -4.192 ----- -1.649 -0.906 ----- -0.438 RESID 107 (T): -1.968 ----- 1.290 -1.756 -0.741 0.281 RESID 108 (T): -5.507 ----- -1.032 -0.711 -0.943 -0.504 RESID 109 (S): -4.426 ----- 0.521 -3.555 -0.394 -0.847 RESID 110 (T): -1.418 ----- 0.093 -1.303 0.187 0.070 RESID 111 (L): 0.523 ----- -0.807 -0.594 -0.710 0.229 RESID 112 (Q): -1.759 ----- 1.196 -0.343 -0.926 -0.624 RESID 113 (E): 1.177 ----- -1.323 -0.744 -0.863 -0.068 RESID 114 (Q): -1.191 ----- -0.397 0.123 -1.994 -0.206 RESID 115 (I): -1.559 ----- 1.398 0.158 -0.325 -0.050 RESID 116 (G): 3.290 ----- -0.222 -0.081 ----- -0.061 RESID 117 (W): -0.833 ----- 0.026 3.021 -2.268 0.227 RESID 118 (M): -1.133 ----- -0.001 1.321 1.246 0.070 RESID 119 (T): -3.347 ----- -0.809 -1.030 0.016 0.019 RESID 120 (H): -0.616 ----- ----- -0.284 -3.243 -0.685 RESID 121 (N): -0.561 ----- -0.926 -1.948 0.947 -0.270 RESID 123 (P): ----- ----- 1.437 0.570 -0.487 ----- RESID 124 (I): 0.878 ----- 1.485 1.551 -0.660 -0.454 RESID 125 (P): ----- ----- -1.171 0.212 -1.731 ----- RESID 126 (V): -2.151 ----- -0.452 -0.030 -1.154 0.969 RESID 127 (G): -1.876 ----- -0.748 -0.544 ----- -0.519 RESID 128 (E): -0.642 ----- 0.780 -1.093 -0.875 -0.080 RESID 129 (I): 1.516 ----- -1.187 -0.090 -0.465 0.032 RESID 130 (Y): -2.255 ----- 1.160 -4.049 -1.972 -0.466 RESID 131 (K): -2.632 ----- -0.932 0.276 -1.072 0.089 RESID 132 (R): -1.654 ----- 0.543 -0.388 -1.741 -0.354 RESID 133 (W): 3.599 ----- -0.552 -0.921 -0.107 0.291 RESID 134 (I): -0.637 ----- -0.047 -0.831 -0.573 0.448 RESID 135 (I): 1.525 ----- 0.475 0.104 -1.090 0.629 RESID 136 (L): 3.063 ----- 1.365 0.339 -0.991 -0.072 RESID 137 (G): 1.167 ----- -0.517 0.000 ----- 0.133 RESID 138 (L): 0.520 ----- 0.123 -0.226 -0.598 0.983 RESID 139 (N): 0.310 ----- 0.232 0.197 0.282 0.261 RESID 140 (K): -0.411 ----- -0.251 -0.004 -0.843 -0.105 RESID 141 (I): 0.318 ----- -0.072 -0.457 -0.786 -0.128 RESID 142 (V): -0.004 ----- 0.990 -0.646 -0.428 0.129 RESID 143 (R): -1.203 ----- -0.982 -1.193 -0.937 -0.589 RESID 144 (M): -0.263 ----- ----- -1.578 -0.823 -0.002 RESID 150 (I): ----- ----- -0.356 -8.427 ----- ----- RESID 151 (L): 1.054 ----- 2.450 0.599 -1.663 -0.010 RESID 152 (D): 2.634 ----- ----- 1.366 -3.472 0.565 RESID 154 (R): ----- ----- 0.585 -0.635 -1.606 ----- RESID 155 (Q): 1.464 ----- 1.920 -0.458 -3.028 0.005 RESID 156 (G): 4.347 ----- -1.524 1.607 ----- 1.285 RESID 157 (P): ----- ----- 0.088 0.548 ----- ----- RESID 158 (K): 1.427 ----- -0.132 -1.447 -1.573 0.514 RESID 159 (E): 2.844 ----- -0.273 -0.580 1.683 -0.606 RESID 160 (P): ----- ----- 0.278 -0.213 -0.620 ----- RESID 161 (F): 3.380 ----- -0.088 0.134 -1.339 0.205 RESID 162 (R): -1.936 ----- -0.480 0.069 -0.092 0.475 RESID 163 (D): -1.428 ----- 0.145 -0.220 -1.090 -0.851 RESID 164 (Y): 2.481 ----- -0.926 -2.073 -0.893 -0.175 RESID 165 (V): 1.622 ----- -0.252 -0.838 0.068 0.266 RESID 166 (D): -1.234 ----- 0.412 -0.094 -0.300 -0.311 RESID 167 (R): -0.650 ----- 0.735 1.137 -0.219 -0.130 RESID 168 (F): 3.998 ----- ----- -0.223 ----- 0.455 RESID 193 (N): ----- ----- 1.138 -0.558 -1.827 ----- RESID 194 (A): 2.491 ----- -1.263 -0.747 -1.831 -0.281 RESID 195 (N): 0.003 ----- -2.333 -0.870 -2.312 0.819 RESID 196 (P): ----- ----- 0.836 0.073 -0.583 ----- RESID 197 (D): -0.641 ----- 0.680 0.282 -0.123 -0.962 RESID 198 (C): -2.903 ----- 0.416 1.645 -0.855 -0.662 RESID 199 (K): 0.911 ----- -0.426 0.905 -1.031 0.812 RESID 200 (T): 0.083 ----- -0.079 0.423 -0.181 -0.246 RESID 201 (I): 1.111 ----- -0.050 1.289 0.206 -0.383 RESID 202 (L): -1.703 ----- 1.406 -0.838 -0.353 -0.182 RESID 203 (K): 1.014 ----- 1.188 0.324 -1.913 -0.046 RESID 204 (A): -0.347 ----- 1.206 1.177 -1.853 -0.301 RESID 205 (L): -1.759 ----- 1.031 1.545 -1.008 0.110 RESID 206 (G): -2.479 ----- -3.194 -0.420 ----- -1.051 RESID 207 (P): ----- ----- 0.616 -0.896 -1.160 ----- RESID 208 (G): 3.263 ----- 1.013 0.434 ----- 0.391 RESID 209 (A): -1.171 ----- 0.307 -0.569 -0.498 -0.709 RESID 210 (T): -1.074 ----- -0.259 -0.791 0.610 0.623 RESID 211 (L): -1.275 ----- -0.122 -0.750 -1.449 0.021 RESID 212 (E): -1.478 ----- 0.685 0.101 -1.104 -0.233 RESID 213 (E): 1.599 ----- 1.044 -0.012 -0.434 0.112 RESID 214 (M): 0.691 ----- -0.943 -0.058 -0.397 0.013 RESID 215 (M): -2.072 ----- 1.586 0.633 -0.193 0.336 RESID 216 (T): 1.809 ----- -0.509 -0.686 -0.586 0.248 RESID 217 (A): -1.401 ----- 0.964 0.000 -0.553 -0.341 RESID 218 (C): -4.888 ----- 1.659 1.537 -0.357 -0.355 RESID 219 (Q): 0.953 ----- 0.165 0.590 -1.237 0.061 RESID 220 (G): -3.407 ----- 0.719 -0.490 ----- -0.112 DATA CS_STAT_INFO N RMS: 2.488 ppm Count: 168 Average Difference: 0.027 +/- 2.496 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.995 ppm Count: 179 Average Difference: -0.054 +/- 0.997 ppm DATA CS_STAT_INFO CA RMS: 1.196 ppm Count: 188 Average Difference: 0.310 +/- 1.158 ppm DATA CS_STAT_INFO CB RMS: 1.278 ppm Count: 164 Average Difference: 0.926 +/- 0.883 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 168 Average Difference: -0.015 +/- 0.449 ppm ############################################################################ For conformer 87: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 120.254 1.543 RESID 2 (I): C 175.076 175.076 175.764 -0.688 RESID 2 (I): CA 60.065 60.065 60.130 -0.065 RESID 2 (I): CB 36.922 36.922 40.875 -3.953 RESID 2 (I): H 8.833 8.833 8.025 0.808 RESID 3 (V): N 123.386 123.386 123.114 0.272 RESID 3 (V): C 173.600 173.600 173.511 0.089 RESID 3 (V): CA 58.889 58.889 59.536 -0.647 RESID 3 (V): CB 34.329 34.329 35.629 -1.300 RESID 3 (V): H 8.866 8.866 8.910 -0.044 RESID 4 (Q): N 122.509 122.509 121.939 0.570 RESID 4 (Q): C 176.878 176.878 176.334 0.544 RESID 4 (Q): CA 54.598 54.598 54.566 0.031 RESID 4 (Q): CB 29.830 29.830 30.491 -0.661 RESID 4 (Q): H 8.295 8.295 8.458 -0.163 RESID 5 (N): N 124.919 124.919 123.771 1.148 RESID 5 (N): C 177.265 177.265 177.421 -0.156 RESID 5 (N): CA 50.735 50.735 53.982 -3.247 RESID 5 (N): CB 38.044 38.044 39.012 -0.968 RESID 5 (N): H 8.826 8.826 8.861 -0.035 RESID 6 (L): N 119.054 119.054 122.404 -3.350 RESID 6 (L): C 178.117 178.117 177.636 0.481 RESID 6 (L): CA 57.091 57.091 57.293 -0.202 RESID 6 (L): CB 40.486 40.486 40.784 -0.298 RESID 6 (L): H 8.122 8.122 8.714 -0.592 RESID 7 (Q): N 116.418 116.418 116.466 -0.048 RESID 7 (Q): C 176.219 176.219 176.289 -0.070 RESID 7 (Q): CA 55.744 55.744 55.657 0.087 RESID 7 (Q): CB 27.704 27.704 28.343 -0.639 RESID 7 (Q): H 7.508 7.508 8.030 -0.522 RESID 8 (G): N 108.195 108.195 105.754 2.441 RESID 8 (G): C 174.173 174.173 173.809 0.364 RESID 8 (G): CA 44.989 44.989 45.063 -0.075 RESID 8 (G): H 8.030 8.030 7.716 0.314 RESID 9 (Q): N 120.479 120.479 119.348 1.131 RESID 9 (Q): C 175.131 175.131 175.800 -0.669 RESID 9 (Q): CA 53.889 53.889 55.347 -1.458 RESID 9 (Q): CB 28.735 28.735 29.358 -0.623 RESID 9 (Q): H 7.856 7.856 8.000 -0.144 RESID 10 (M): N 121.290 121.290 122.246 -0.956 RESID 10 (M): C 175.928 175.928 175.663 0.265 RESID 10 (M): CA 53.759 53.759 54.361 -0.602 RESID 10 (M): CB 30.347 30.347 30.834 -0.487 RESID 10 (M): H 8.403 8.403 8.559 -0.156 RESID 11 (V): N 120.364 120.364 117.736 2.628 RESID 11 (V): C 174.208 174.208 174.499 -0.291 RESID 11 (V): CA 59.235 59.235 59.053 0.181 RESID 11 (V): CB 34.606 34.606 35.104 -0.498 RESID 11 (V): H 9.036 9.036 8.966 0.070 RESID 12 (H): N 121.877 121.877 122.142 -0.265 RESID 12 (H): CA 56.827 56.827 56.187 0.640 RESID 12 (H): CB 31.713 31.713 30.927 0.786 RESID 12 (H): H 8.642 8.642 8.477 0.165 RESID 13 (Q): N 126.102 126.102 126.736 -0.634 RESID 13 (Q): C 173.703 173.703 174.051 -0.348 RESID 13 (Q): CA 53.626 53.626 54.236 -0.610 RESID 13 (Q): CB 31.524 31.524 30.974 0.550 RESID 13 (Q): H 7.905 7.905 7.950 -0.045 RESID 14 (A): N 125.798 125.798 128.478 -2.680 RESID 14 (A): C 178.115 178.115 178.112 0.003 RESID 14 (A): CA 51.739 51.739 52.310 -0.571 RESID 14 (A): CB 18.009 18.009 19.555 -1.546 RESID 14 (A): H 8.248 8.248 8.456 -0.208 RESID 15 (I): N 121.853 121.853 122.227 -0.374 RESID 15 (I): C 174.670 174.670 176.826 -2.156 RESID 15 (I): CA 61.604 61.604 61.425 0.179 RESID 15 (I): CB 37.613 37.613 37.236 0.377 RESID 15 (I): H 8.207 8.207 8.524 -0.318 RESID 16 (S): N 123.681 123.681 122.450 1.231 RESID 16 (S): C 174.298 174.298 174.285 0.013 RESID 16 (S): CA 55.823 55.823 57.119 -1.296 RESID 16 (S): CB 63.057 63.057 64.351 -1.294 RESID 16 (S): H 8.391 8.391 8.231 0.160 RESID 17 (P): C 178.827 178.827 177.882 0.945 RESID 17 (P): CA 65.038 65.038 65.202 -0.164 RESID 17 (P): CB 31.142 31.142 31.757 -0.615 RESID 18 (R): N 116.467 116.467 116.246 0.221 RESID 18 (R): C 179.351 179.351 178.303 1.048 RESID 18 (R): CA 58.853 58.853 58.916 -0.063 RESID 18 (R): CB 28.926 28.926 29.404 -0.478 RESID 18 (R): H 7.914 7.914 7.785 0.129 RESID 19 (T): N 119.838 119.838 115.864 3.974 RESID 19 (T): C 175.796 175.796 176.612 -0.816 RESID 19 (T): CA 65.919 65.919 65.924 -0.005 RESID 19 (T): CB 67.762 67.762 68.303 -0.541 RESID 19 (T): H 7.620 7.620 7.311 0.309 RESID 20 (L): N 121.383 121.383 122.754 -1.371 RESID 20 (L): C 178.591 178.591 179.587 -0.996 RESID 20 (L): CA 57.802 57.802 58.005 -0.203 RESID 20 (L): CB 40.426 40.426 41.565 -1.139 RESID 20 (L): H 7.963 7.963 8.585 -0.622 RESID 21 (N): N 116.284 116.284 117.604 -1.320 RESID 21 (N): C 177.526 177.526 177.712 -0.186 RESID 21 (N): CA 55.679 55.679 56.014 -0.335 RESID 21 (N): CB 37.657 37.657 37.808 -0.151 RESID 21 (N): H 8.518 8.518 8.339 0.179 RESID 22 (A): N 122.464 122.464 123.675 -1.211 RESID 22 (A): CA 54.486 54.486 55.180 -0.694 RESID 22 (A): CB 17.409 17.409 18.186 -0.777 RESID 22 (A): H 7.686 7.686 8.019 -0.333 RESID 23 (W): C 175.906 175.906 178.035 -2.129 RESID 23 (W): CA 58.118 58.118 60.199 -2.081 RESID 24 (V): N 118.364 118.364 114.275 4.089 RESID 24 (V): C 178.306 178.306 177.538 0.768 RESID 24 (V): CA 66.121 66.121 65.456 0.665 RESID 24 (V): CB 30.675 30.675 31.244 -0.569 RESID 24 (V): H 8.211 8.211 8.056 0.155 RESID 25 (K): N 118.058 118.058 121.587 -3.529 RESID 25 (K): C 178.704 178.704 178.693 0.011 RESID 25 (K): CA 58.386 58.386 59.238 -0.852 RESID 25 (K): CB 30.792 30.792 32.611 -1.819 RESID 25 (K): H 7.664 7.664 7.537 0.127 RESID 26 (V): C 177.469 177.469 178.022 -0.553 RESID 26 (V): CA 65.601 65.601 66.636 -1.035 RESID 27 (V): N 120.450 120.450 118.838 1.612 RESID 27 (V): C 179.017 179.017 177.706 1.311 RESID 27 (V): CA 65.332 65.332 66.108 -0.776 RESID 27 (V): H 7.267 7.267 7.380 -0.113 RESID 28 (E): N 120.013 120.013 119.398 0.615 RESID 28 (E): C 178.548 178.548 179.248 -0.700 RESID 28 (E): CA 58.829 58.829 59.304 -0.475 RESID 28 (E): CB 28.996 28.996 29.550 -0.554 RESID 28 (E): H 8.152 8.152 7.606 0.546 RESID 29 (E): N 116.341 116.341 118.595 -2.254 RESID 29 (E): C 178.425 178.425 178.613 -0.188 RESID 29 (E): CA 58.074 58.074 58.128 -0.054 RESID 29 (E): CB 29.963 29.963 30.399 -0.436 RESID 29 (E): H 8.016 8.016 8.038 -0.022 RESID 30 (K): N 115.917 115.917 119.680 -3.763 RESID 30 (K): C 176.723 176.723 175.674 1.049 RESID 30 (K): CA 54.979 54.979 54.358 0.620 RESID 30 (K): CB 31.428 31.428 30.176 1.252 RESID 30 (K): H 8.305 8.305 8.291 0.014 RESID 31 (A): N 123.568 123.568 123.157 0.411 RESID 31 (A): C 174.002 174.002 176.907 -2.905 RESID 31 (A): CA 52.659 52.659 54.438 -1.779 RESID 31 (A): CB 16.561 16.561 18.651 -2.090 RESID 31 (A): H 7.776 7.776 7.290 0.486 RESID 32 (F): N 113.734 113.734 116.734 -3.000 RESID 32 (F): C 174.655 174.655 174.584 0.071 RESID 32 (F): CA 57.609 57.609 56.088 1.521 RESID 32 (F): CB 36.684 36.684 38.223 -1.539 RESID 32 (F): H 7.165 7.165 8.145 -0.980 RESID 33 (S): N 114.771 114.771 117.750 -2.979 RESID 33 (S): C 173.330 173.330 174.601 -1.271 RESID 33 (S): CA 56.575 56.575 56.248 0.327 RESID 33 (S): CB 62.710 62.710 64.183 -1.474 RESID 33 (S): H 7.103 7.103 7.608 -0.505 RESID 34 (P): C 178.587 178.587 178.101 0.486 RESID 34 (P): CA 65.758 65.758 65.196 0.562 RESID 34 (P): CB 30.853 30.853 31.779 -0.926 RESID 35 (E): N 116.146 116.146 117.861 -1.715 RESID 35 (E): C 177.344 177.344 178.122 -0.778 RESID 35 (E): CA 58.325 58.325 58.789 -0.464 RESID 35 (E): CB 28.896 28.896 29.307 -0.411 RESID 35 (E): H 8.524 8.524 7.674 0.850 RESID 36 (V): N 117.234 117.234 119.472 -2.238 RESID 36 (V): C 176.812 176.812 177.713 -0.901 RESID 36 (V): CA 64.662 64.662 66.436 -1.774 RESID 36 (V): CB 30.815 30.815 31.661 -0.846 RESID 36 (V): H 8.182 8.182 7.898 0.284 RESID 37 (I): N 119.576 119.576 120.319 -0.743 RESID 37 (I): C 175.364 175.364 174.883 0.481 RESID 37 (I): CA 67.294 67.294 67.243 0.051 RESID 37 (I): CB 34.073 34.073 35.553 -1.480 RESID 37 (I): H 7.438 7.438 7.544 -0.106 RESID 38 (P): C 180.208 180.208 179.054 1.154 RESID 38 (P): CA 64.949 64.949 65.917 -0.968 RESID 38 (P): CB 29.647 29.647 31.595 -1.948 RESID 39 (M): N 116.366 116.366 117.064 -0.698 RESID 39 (M): C 177.328 177.328 178.271 -0.943 RESID 39 (M): CA 57.774 57.774 57.527 0.247 RESID 39 (M): CB 31.107 31.107 31.698 -0.591 RESID 39 (M): H 7.018 7.018 7.568 -0.550 RESID 40 (F): N 120.980 120.980 120.899 0.081 RESID 40 (F): C 178.739 178.739 177.163 1.576 RESID 40 (F): CA 61.458 61.458 61.467 -0.009 RESID 40 (F): CB 37.615 37.615 38.960 -1.345 RESID 40 (F): H 8.748 8.748 8.914 -0.166 RESID 41 (S): N 114.837 114.837 115.186 -0.349 RESID 41 (S): C 175.784 175.784 176.650 -0.866 RESID 41 (S): CA 61.979 61.979 61.652 0.327 RESID 41 (S): H 8.327 8.327 8.159 0.168 RESID 42 (A): N 122.409 122.409 125.646 -3.237 RESID 42 (A): C 180.423 180.423 180.234 0.189 RESID 42 (A): CA 54.191 54.191 54.642 -0.451 RESID 42 (A): CB 17.418 17.418 18.563 -1.145 RESID 42 (A): H 7.703 7.703 7.609 0.094 RESID 43 (L): C 176.663 176.663 178.519 -1.856 RESID 43 (L): CA 55.701 55.701 56.967 -1.266 RESID 44 (S): N 109.630 109.630 112.170 -2.540 RESID 44 (S): C 174.789 174.789 173.688 1.101 RESID 44 (S): CA 57.060 57.060 58.037 -0.977 RESID 44 (S): CB 62.801 62.801 62.700 0.101 RESID 44 (S): H 7.083 7.083 7.574 -0.491 RESID 45 (E): N 125.573 125.573 120.868 4.705 RESID 45 (E): C 178.209 178.209 177.322 0.887 RESID 45 (E): CA 57.828 57.828 57.301 0.527 RESID 45 (E): CB 28.286 28.286 28.906 -0.620 RESID 45 (E): H 7.005 7.005 7.111 -0.106 RESID 46 (G): N 115.883 115.883 111.592 4.291 RESID 46 (G): C 174.335 174.335 174.198 0.137 RESID 46 (G): CA 45.438 45.438 45.142 0.296 RESID 46 (G): H 9.218 9.218 8.869 0.349 RESID 47 (A): N 120.289 120.289 124.762 -4.473 RESID 47 (A): C 178.457 178.457 177.220 1.237 RESID 47 (A): CA 52.699 52.699 52.048 0.651 RESID 47 (A): CB 19.300 19.300 19.450 -0.150 RESID 47 (A): H 7.425 7.425 7.482 -0.057 RESID 48 (T): N 109.456 109.456 115.801 -6.345 RESID 48 (T): C 174.625 174.625 174.772 -0.147 RESID 48 (T): CA 59.497 59.497 59.754 -0.257 RESID 48 (T): CB 68.913 68.913 68.654 0.259 RESID 48 (T): H 8.714 8.714 7.999 0.715 RESID 49 (P): C 176.943 176.943 178.487 -1.544 RESID 49 (P): CA 66.751 66.751 66.348 0.403 RESID 49 (P): CB 29.736 29.736 31.680 -1.944 RESID 50 (Q): N 116.430 116.430 117.354 -0.924 RESID 50 (Q): C 178.919 178.919 177.840 1.079 RESID 50 (Q): CA 59.693 59.693 59.045 0.648 RESID 50 (Q): CB 28.084 28.084 28.009 0.075 RESID 50 (Q): H 8.343 8.343 8.267 0.076 RESID 51 (D): N 120.777 120.777 120.719 0.058 RESID 51 (D): C 178.224 178.224 179.133 -0.909 RESID 51 (D): CA 57.243 57.243 57.231 0.012 RESID 51 (D): CB 40.659 40.659 40.513 0.146 RESID 51 (D): H 7.911 7.911 7.727 0.184 RESID 52 (L): N 120.348 120.348 119.441 0.907 RESID 52 (L): C 178.982 178.982 179.064 -0.082 RESID 52 (L): CA 57.719 57.719 58.361 -0.642 RESID 52 (L): CB 39.370 39.370 41.852 -2.482 RESID 52 (L): H 8.047 8.047 8.364 -0.317 RESID 53 (N): N 118.184 118.184 117.092 1.092 RESID 53 (N): C 178.149 178.149 177.313 0.836 RESID 53 (N): CA 56.040 56.040 56.146 -0.106 RESID 53 (N): CB 36.716 36.716 38.857 -2.141 RESID 53 (N): H 8.598 8.598 8.388 0.210 RESID 54 (T): N 120.221 120.221 114.936 5.285 RESID 54 (T): C 177.093 177.093 177.179 -0.086 RESID 54 (T): CA 66.747 66.747 66.161 0.586 RESID 54 (T): CB 67.605 67.605 68.886 -1.281 RESID 54 (T): H 8.376 8.376 8.005 0.371 RESID 55 (M): N 120.351 120.351 120.535 -0.184 RESID 55 (M): C 179.471 179.471 178.901 0.570 RESID 55 (M): CA 59.922 59.922 58.087 1.835 RESID 55 (M): CB 32.091 32.091 31.907 0.184 RESID 55 (M): H 7.899 7.899 7.944 -0.045 RESID 56 (L): N 121.056 121.056 119.330 1.726 RESID 56 (L): C 178.977 178.977 179.724 -0.747 RESID 56 (L): CA 57.792 57.792 57.644 0.148 RESID 56 (L): CB 40.223 40.223 41.419 -1.196 RESID 56 (L): H 8.531 8.531 8.086 0.445 RESID 57 (N): N 116.462 116.462 117.831 -1.369 RESID 57 (N): C 177.102 177.102 177.690 -0.588 RESID 57 (N): CA 54.773 54.773 55.864 -1.091 RESID 57 (N): CB 37.592 37.592 38.556 -0.964 RESID 57 (N): H 8.376 8.376 8.626 -0.250 RESID 58 (T): N 111.759 111.759 114.256 -2.497 RESID 58 (T): C 174.958 174.958 176.017 -1.059 RESID 58 (T): CA 63.640 63.640 64.853 -1.213 RESID 58 (T): CB 69.069 69.069 69.125 -0.056 RESID 58 (T): H 7.485 7.485 7.863 -0.378 RESID 59 (V): N 120.111 120.111 116.317 3.794 RESID 59 (V): C 175.994 175.994 176.250 -0.256 RESID 59 (V): CA 62.564 62.564 59.818 2.746 RESID 59 (V): CB 30.523 30.523 30.874 -0.351 RESID 59 (V): H 7.304 7.304 7.560 -0.256 RESID 60 (G): N 113.268 113.268 111.104 2.164 RESID 60 (G): C 174.472 174.472 175.228 -0.756 RESID 60 (G): CA 44.892 44.892 47.170 -2.278 RESID 60 (G): H 8.192 8.192 7.464 0.728 RESID 61 (G): N 108.982 108.982 107.911 1.071 RESID 61 (G): C 173.931 173.931 175.327 -1.396 RESID 61 (G): CA 44.891 44.891 45.854 -0.963 RESID 61 (G): H 8.208 8.208 8.259 -0.051 RESID 62 (H): N 119.366 119.366 122.245 -2.879 RESID 62 (H): CA 55.375 55.375 55.736 -0.361 RESID 62 (H): CB 28.338 28.338 27.862 0.476 RESID 62 (H): H 8.250 8.250 7.626 0.624 RESID 63 (Q): N 120.109 120.109 124.239 -4.130 RESID 63 (Q): C 178.616 178.616 177.519 1.097 RESID 63 (Q): CA 60.120 60.120 59.689 0.431 RESID 63 (Q): CB 27.520 27.520 28.893 -1.373 RESID 63 (Q): H 8.314 8.314 7.938 0.376 RESID 64 (A): N 122.074 122.074 121.815 0.259 RESID 64 (A): C 180.645 180.645 178.737 1.908 RESID 64 (A): CA 54.781 54.781 54.793 -0.012 RESID 64 (A): CB 16.830 16.830 17.858 -1.028 RESID 64 (A): H 8.641 8.641 8.480 0.161 RESID 65 (A): N 122.037 122.037 120.227 1.810 RESID 65 (A): C 179.165 179.165 178.871 0.294 RESID 65 (A): CA 54.300 54.300 54.775 -0.475 RESID 65 (A): CB 17.403 17.403 18.330 -0.927 RESID 65 (A): H 7.947 7.947 7.935 0.012 RESID 66 (M): N 115.905 115.905 118.774 -2.869 RESID 66 (M): C 179.427 179.427 178.223 1.204 RESID 66 (M): CA 56.210 56.210 58.065 -1.855 RESID 66 (M): CB 29.680 29.680 31.950 -2.270 RESID 66 (M): H 8.328 8.328 8.487 -0.159 RESID 67 (Q): N 120.620 120.620 119.746 0.874 RESID 67 (Q): C 178.381 178.381 178.360 0.021 RESID 67 (Q): CA 58.494 58.494 58.751 -0.257 RESID 67 (Q): CB 26.902 26.902 28.148 -1.246 RESID 67 (Q): H 8.177 8.177 8.170 0.007 RESID 68 (M): N 119.708 119.708 118.525 1.183 RESID 68 (M): C 179.669 179.669 178.896 0.773 RESID 68 (M): CA 58.422 58.422 57.500 0.922 RESID 68 (M): CB 31.717 31.717 31.660 0.057 RESID 68 (M): H 7.565 7.565 7.685 -0.120 RESID 69 (L): N 123.233 123.233 121.358 1.875 RESID 69 (L): C 178.454 178.454 178.256 0.198 RESID 69 (L): CA 58.509 58.509 58.691 -0.182 RESID 69 (L): CB 40.712 40.712 41.657 -0.945 RESID 69 (L): H 8.292 8.292 8.437 -0.145 RESID 70 (K): N 119.545 119.545 120.104 -0.559 RESID 70 (K): C 178.891 178.891 178.522 0.369 RESID 70 (K): CA 59.369 59.369 60.351 -0.982 RESID 70 (K): CB 30.800 30.800 32.165 -1.365 RESID 70 (K): H 8.309 8.309 8.296 0.013 RESID 71 (E): N 119.052 119.052 118.202 0.850 RESID 71 (E): C 179.463 179.463 178.949 0.514 RESID 71 (E): CA 59.085 59.085 59.410 -0.325 RESID 71 (E): CB 28.395 28.395 29.418 -1.023 RESID 71 (E): H 8.167 8.167 7.874 0.293 RESID 72 (T): N 117.959 117.959 117.253 0.706 RESID 72 (T): C 175.916 175.916 176.565 -0.649 RESID 72 (T): CA 66.929 66.929 67.368 -0.439 RESID 72 (T): CB 68.245 68.245 68.757 -0.512 RESID 72 (T): H 7.798 7.798 7.718 0.080 RESID 73 (I): N 122.304 122.304 121.853 0.451 RESID 73 (I): C 176.862 176.862 177.358 -0.496 RESID 73 (I): CA 65.578 65.578 65.836 -0.258 RESID 73 (I): CB 37.005 37.005 37.801 -0.796 RESID 73 (I): H 8.264 8.264 8.557 -0.293 RESID 74 (N): N 116.969 116.969 118.257 -1.288 RESID 74 (N): C 178.642 178.642 177.343 1.299 RESID 74 (N): CA 55.608 55.608 56.840 -1.232 RESID 74 (N): CB 36.993 36.993 38.547 -1.554 RESID 74 (N): H 8.168 8.168 8.569 -0.401 RESID 75 (E): N 122.119 122.119 120.101 2.018 RESID 75 (E): C 179.549 179.549 178.983 0.566 RESID 75 (E): CA 58.922 58.922 59.069 -0.147 RESID 75 (E): CB 28.408 28.408 29.188 -0.780 RESID 75 (E): H 7.917 7.917 7.904 0.013 RESID 76 (E): N 120.864 120.864 118.966 1.898 RESID 76 (E): C 179.419 179.419 178.511 0.908 RESID 76 (E): CA 57.666 57.666 58.290 -0.624 RESID 76 (E): CB 26.090 26.090 28.361 -2.271 RESID 76 (E): H 8.093 8.093 8.188 -0.095 RESID 77 (A): N 124.313 124.313 121.503 2.810 RESID 77 (A): C 178.886 178.886 179.175 -0.289 RESID 77 (A): CA 54.409 54.409 54.975 -0.566 RESID 77 (A): CB 16.646 16.646 18.092 -1.446 RESID 77 (A): H 8.252 8.252 7.995 0.257 RESID 78 (A): N 119.677 119.677 120.608 -0.931 RESID 78 (A): C 181.363 181.363 179.423 1.940 RESID 78 (A): CA 54.216 54.216 54.705 -0.489 RESID 78 (A): CB 16.780 16.780 18.277 -1.498 RESID 78 (A): H 7.448 7.448 7.686 -0.238 RESID 79 (E): N 121.439 121.439 119.775 1.664 RESID 79 (E): C 178.435 178.435 178.070 0.365 RESID 79 (E): CA 58.108 58.108 58.526 -0.418 RESID 79 (E): CB 28.086 28.086 29.414 -1.328 RESID 79 (E): H 7.703 7.703 7.661 0.042 RESID 80 (W): N 121.542 121.542 121.901 -0.359 RESID 80 (W): C 179.638 179.638 177.983 1.655 RESID 80 (W): CA 61.332 61.332 60.785 0.548 RESID 80 (W): CB 28.839 28.839 29.637 -0.798 RESID 80 (W): H 8.403 8.403 8.759 -0.356 RESID 81 (D): N 120.032 120.032 118.085 1.947 RESID 81 (D): C 178.560 178.560 178.522 0.038 RESID 81 (D): CA 57.136 57.136 57.096 0.040 RESID 81 (D): CB 38.998 38.998 39.920 -0.922 RESID 81 (D): H 8.160 8.160 8.190 -0.030 RESID 82 (R): N 121.010 121.010 119.450 1.560 RESID 82 (R): C 178.218 178.218 178.242 -0.024 RESID 82 (R): CA 58.773 58.773 58.073 0.700 RESID 82 (R): CB 29.634 29.634 29.999 -0.365 RESID 82 (R): H 7.773 7.773 7.355 0.418 RESID 83 (L): N 117.073 117.073 118.997 -1.924 RESID 83 (L): C 176.303 176.303 176.551 -0.248 RESID 83 (L): CA 54.728 54.728 55.981 -1.253 RESID 83 (L): CB 41.595 41.595 42.644 -1.049 RESID 83 (L): H 7.524 7.524 7.843 -0.319 RESID 84 (H): N 117.332 117.332 116.249 1.083 RESID 84 (H): CA 52.667 52.667 52.627 0.040 RESID 84 (H): CB 26.492 26.492 29.165 -2.673 RESID 84 (H): H 7.605 7.605 7.848 -0.243 RESID 85 (P): C 177.121 177.121 176.901 0.220 RESID 85 (P): CA 62.693 62.693 62.743 -0.050 RESID 85 (P): CB 30.970 30.970 32.294 -1.324 RESID 86 (V): N 121.026 121.026 120.194 0.832 RESID 86 (V): C 176.285 176.285 175.365 0.920 RESID 86 (V): CA 61.702 61.702 62.215 -0.513 RESID 86 (V): CB 31.980 31.980 32.180 -0.200 RESID 86 (V): H 8.128 8.128 8.146 -0.018 RESID 87 (H): N 125.331 125.331 125.773 -0.442 RESID 87 (H): CA 55.413 55.413 55.644 -0.231 RESID 87 (H): CB 29.192 29.192 31.043 -1.851 RESID 87 (H): H 8.764 8.764 8.681 0.083 RESID 88 (A): N 127.669 127.669 129.371 -1.702 RESID 88 (A): C 177.486 177.486 177.632 -0.146 RESID 88 (A): CA 51.838 51.838 52.263 -0.425 RESID 88 (A): CB 18.382 18.382 19.041 -0.659 RESID 88 (A): H 8.390 8.390 8.425 -0.035 RESID 89 (G): N 109.329 109.329 107.681 1.648 RESID 89 (G): C 171.236 171.236 172.653 -1.417 RESID 89 (G): CA 43.948 43.948 44.343 -0.395 RESID 89 (G): H 7.941 7.941 7.054 0.887 RESID 90 (P): C 176.958 176.958 176.107 0.851 RESID 90 (P): CA 62.511 62.511 62.783 -0.272 RESID 90 (P): CB 31.228 31.228 32.451 -1.223 RESID 91 (I): N 122.182 122.182 116.505 5.677 RESID 91 (I): C 175.783 175.783 175.831 -0.048 RESID 91 (I): CA 59.715 59.715 59.892 -0.177 RESID 91 (I): CB 37.690 37.690 39.003 -1.313 RESID 91 (I): H 8.241 8.241 7.969 0.272 RESID 92 (A): N 130.752 130.752 129.574 1.178 RESID 92 (A): C 175.049 175.049 177.255 -2.206 RESID 92 (A): CA 50.053 50.053 50.761 -0.708 RESID 92 (A): CB 17.025 17.025 18.315 -1.290 RESID 92 (A): H 8.263 8.263 8.516 -0.253 RESID 93 (P): C 178.175 178.175 177.203 0.972 RESID 93 (P): CA 63.531 63.531 64.330 -0.799 RESID 93 (P): CB 30.598 30.598 32.107 -1.509 RESID 94 (G): N 112.274 112.274 105.561 6.713 RESID 94 (G): C 174.269 174.269 173.913 0.356 RESID 94 (G): CA 44.950 44.950 44.654 0.296 RESID 94 (G): H 8.613 8.613 7.971 0.642 RESID 95 (Q): N 120.049 120.049 118.076 1.973 RESID 95 (Q): C 175.195 175.195 174.057 1.138 RESID 95 (Q): CA 54.181 54.181 54.767 -0.586 RESID 95 (Q): CB 28.964 28.964 31.453 -2.489 RESID 95 (Q): H 7.788 7.788 7.807 -0.019 RESID 96 (M): N 121.542 121.542 119.521 2.021 RESID 96 (M): C 176.075 176.075 175.434 0.641 RESID 96 (M): CA 54.302 54.302 53.931 0.371 RESID 96 (M): CB 33.487 33.487 34.266 -0.779 RESID 96 (M): H 8.414 8.414 8.287 0.127 RESID 97 (R): N 123.895 123.895 125.976 -2.081 RESID 97 (R): C 174.886 174.886 175.460 -0.574 RESID 97 (R): CA 54.851 54.851 55.847 -0.996 RESID 97 (R): CB 29.102 29.102 30.737 -1.635 RESID 97 (R): H 8.668 8.668 8.439 0.229 RESID 98 (E): N 123.454 123.454 123.267 0.187 RESID 98 (E): C 174.698 174.698 175.201 -0.503 RESID 98 (E): CA 53.934 53.934 54.047 -0.113 RESID 98 (E): CB 28.870 28.870 29.285 -0.415 RESID 98 (E): H 8.640 8.640 8.757 -0.117 RESID 99 (P): C 177.310 177.310 176.600 0.710 RESID 99 (P): CA 62.255 62.255 62.196 0.059 RESID 100 (R): N 122.249 122.249 120.909 1.340 RESID 100 (R): C 178.541 178.541 178.497 0.044 RESID 100 (R): CA 52.791 52.791 55.629 -2.838 RESID 100 (R): CB 29.651 29.651 32.273 -2.622 RESID 100 (R): H 9.705 9.705 8.549 1.156 RESID 101 (G): N 117.171 117.171 108.817 8.354 RESID 101 (G): C 176.082 176.082 176.152 -0.070 RESID 101 (G): CA 47.978 47.978 47.531 0.447 RESID 101 (G): H 11.576 11.576 9.345 2.231 RESID 102 (S): N 115.107 115.107 115.603 -0.496 RESID 102 (S): C 176.928 176.928 176.236 0.692 RESID 102 (S): CA 60.505 60.505 60.750 -0.245 RESID 102 (S): CB 61.273 61.273 62.609 -1.336 RESID 102 (S): H 9.200 9.200 8.582 0.618 RESID 103 (D): N 123.327 123.327 123.153 0.174 RESID 103 (D): C 179.792 179.792 178.062 1.730 RESID 103 (D): CA 56.436 56.436 57.157 -0.721 RESID 103 (D): CB 40.660 40.660 40.548 0.112 RESID 103 (D): H 7.313 7.313 7.405 -0.092 RESID 104 (I): N 126.089 126.089 119.030 7.059 RESID 104 (I): C 172.708 172.708 176.528 -3.820 RESID 104 (I): CA 65.268 65.268 64.041 1.227 RESID 104 (I): CB 35.733 35.733 37.466 -1.733 RESID 104 (I): H 7.376 7.376 7.473 -0.097 RESID 105 (A): N 112.574 112.574 118.245 -5.671 RESID 105 (A): C 177.245 177.245 177.581 -0.336 RESID 105 (A): CA 50.158 50.158 51.637 -1.479 RESID 105 (A): CB 17.583 17.583 19.140 -1.557 RESID 105 (A): H 6.905 6.905 7.565 -0.660 RESID 106 (G): N 102.545 102.545 106.416 -3.871 RESID 106 (G): C 173.806 173.806 176.004 -2.198 RESID 106 (G): CA 44.935 44.935 46.131 -1.196 RESID 106 (G): H 6.901 6.901 7.407 -0.506 RESID 107 (T): N 113.545 113.545 114.512 -0.967 RESID 107 (T): C 176.994 176.994 175.858 1.136 RESID 107 (T): CA 63.491 63.491 64.573 -1.083 RESID 107 (T): CB 68.163 68.163 68.736 -0.573 RESID 107 (T): H 8.167 8.167 7.882 0.285 RESID 108 (T): N 106.587 106.587 113.039 -6.452 RESID 108 (T): C 173.286 173.286 174.123 -0.837 RESID 108 (T): CA 60.644 60.644 61.670 -1.026 RESID 108 (T): CB 68.841 68.841 69.824 -0.983 RESID 108 (T): H 7.078 7.078 7.707 -0.629 RESID 109 (S): N 112.545 112.545 117.168 -4.623 RESID 109 (S): C 174.072 174.072 173.830 0.242 RESID 109 (S): CA 53.759 53.759 56.741 -2.982 RESID 109 (S): CB 65.925 65.925 65.869 0.056 RESID 109 (S): H 7.063 7.063 7.615 -0.552 RESID 110 (T): N 113.000 113.000 112.148 0.852 RESID 110 (T): C 175.876 175.876 175.808 0.068 RESID 110 (T): CA 59.109 59.109 59.787 -0.678 RESID 110 (T): CB 70.769 70.769 70.324 0.445 RESID 110 (T): H 8.787 8.787 8.052 0.735 RESID 111 (L): N 122.955 122.955 123.741 -0.786 RESID 111 (L): C 178.190 178.190 178.458 -0.268 RESID 111 (L): CA 57.509 57.509 57.952 -0.443 RESID 111 (L): CB 39.984 39.984 41.405 -1.421 RESID 111 (L): H 8.744 8.744 8.655 0.089 RESID 112 (Q): N 116.038 116.038 117.097 -1.059 RESID 112 (Q): C 179.694 179.694 178.397 1.297 RESID 112 (Q): CA 59.104 59.104 59.478 -0.374 RESID 112 (Q): CB 26.831 26.831 28.083 -1.252 RESID 112 (Q): H 8.087 8.087 8.638 -0.551 RESID 113 (E): N 121.141 121.141 120.097 1.044 RESID 113 (E): C 177.739 177.739 178.766 -1.027 RESID 113 (E): CA 58.363 58.363 59.090 -0.727 RESID 113 (E): CB 28.268 28.268 28.988 -0.720 RESID 113 (E): H 7.597 7.597 7.653 -0.056 RESID 114 (Q): N 118.191 118.191 119.307 -1.116 RESID 114 (Q): C 178.242 178.242 178.688 -0.446 RESID 114 (Q): CA 59.584 59.584 59.434 0.150 RESID 114 (Q): CB 26.944 26.944 29.011 -2.067 RESID 114 (Q): H 7.939 7.939 8.086 -0.147 RESID 115 (I): N 118.450 118.450 120.369 -1.919 RESID 115 (I): C 179.560 179.560 178.460 1.100 RESID 115 (I): CA 65.128 65.128 65.211 -0.083 RESID 115 (I): CB 37.374 37.374 37.733 -0.358 RESID 115 (I): H 8.568 8.568 8.731 -0.163 RESID 116 (G): N 111.333 111.333 108.522 2.811 RESID 116 (G): C 176.068 176.068 175.547 0.521 RESID 116 (G): CA 46.753 46.753 46.825 -0.072 RESID 116 (G): H 8.096 8.096 8.135 -0.039 RESID 117 (W): N 121.898 121.898 121.821 0.077 RESID 117 (W): C 178.922 178.922 178.578 0.344 RESID 117 (W): CA 61.621 61.621 59.148 2.473 RESID 117 (W): CB 26.857 26.857 29.560 -2.703 RESID 117 (W): H 8.209 8.209 7.753 0.456 RESID 118 (M): N 116.542 116.542 115.628 0.914 RESID 118 (M): C 177.388 177.388 177.380 0.008 RESID 118 (M): CA 59.236 59.236 59.087 0.149 RESID 118 (M): CB 33.926 33.926 32.951 0.975 RESID 118 (M): H 8.444 8.444 8.267 0.177 RESID 119 (T): N 105.059 105.059 109.142 -4.083 RESID 119 (T): C 173.698 173.698 174.181 -0.483 RESID 119 (T): CA 60.733 60.733 61.977 -1.244 RESID 119 (T): CB 69.513 69.513 68.997 0.516 RESID 119 (T): H 7.846 7.846 7.787 0.059 RESID 120 (H): N 123.771 123.771 122.852 0.919 RESID 120 (H): CA 56.833 56.833 56.532 0.301 RESID 120 (H): CB 28.064 28.064 31.047 -2.983 RESID 120 (H): H 7.164 7.164 7.766 -0.602 RESID 121 (N): N 119.903 119.903 119.804 0.099 RESID 121 (N): C 172.676 172.676 173.239 -0.563 RESID 121 (N): CA 48.856 48.856 50.380 -1.524 RESID 121 (N): CB 39.097 39.097 38.404 0.694 RESID 121 (N): H 7.343 7.343 7.386 -0.043 RESID 123 (P): C 177.534 177.534 176.358 1.176 RESID 123 (P): CA 63.741 63.741 62.835 0.906 RESID 123 (P): CB 31.775 31.775 32.151 -0.376 RESID 124 (I): N 122.849 122.849 121.996 0.853 RESID 124 (I): C 176.283 176.283 174.802 1.481 RESID 124 (I): CA 58.730 58.730 57.188 1.542 RESID 124 (I): CB 37.233 37.233 37.897 -0.664 RESID 124 (I): H 8.169 8.169 8.639 -0.470 RESID 125 (P): C 176.868 176.868 177.382 -0.514 RESID 125 (P): CA 62.385 62.385 62.269 0.116 RESID 125 (P): CB 27.782 27.782 29.640 -1.858 RESID 126 (V): N 116.294 116.294 117.023 -0.729 RESID 126 (V): C 176.590 176.590 177.030 -0.440 RESID 126 (V): CA 65.363 65.363 65.691 -0.327 RESID 126 (V): CB 29.835 29.835 30.825 -0.990 RESID 126 (V): H 8.970 8.970 7.987 0.983 RESID 127 (G): N 106.447 106.447 108.514 -2.067 RESID 127 (G): C 174.703 174.703 175.823 -1.120 RESID 127 (G): CA 46.749 46.749 47.294 -0.545 RESID 127 (G): H 7.652 7.652 8.643 -0.991 RESID 128 (E): N 121.623 121.623 121.897 -0.274 RESID 128 (E): C 179.564 179.564 179.034 0.530 RESID 128 (E): CA 57.803 57.803 58.875 -1.072 RESID 128 (E): CB 28.431 28.431 29.084 -0.652 RESID 128 (E): H 7.487 7.487 7.535 -0.048 RESID 129 (I): N 121.512 121.512 120.376 1.136 RESID 129 (I): C 176.160 176.160 177.309 -1.149 RESID 129 (I): CA 64.812 64.812 64.984 -0.172 RESID 129 (I): CB 37.048 37.048 37.549 -0.501 RESID 129 (I): H 7.989 7.989 8.035 -0.046 RESID 130 (Y): N 117.173 117.173 119.413 -2.240 RESID 130 (Y): C 178.253 178.253 177.081 1.172 RESID 130 (Y): CA 55.781 55.781 59.776 -3.995 RESID 130 (Y): CB 35.821 35.821 37.789 -1.968 RESID 130 (Y): H 7.165 7.165 7.632 -0.467 RESID 131 (K): N 116.783 116.783 119.449 -2.666 RESID 131 (K): C 177.704 177.704 178.567 -0.863 RESID 131 (K): CA 59.987 59.987 59.746 0.241 RESID 131 (K): CB 31.065 31.065 32.175 -1.110 RESID 131 (K): H 7.893 7.893 7.815 0.078 RESID 132 (R): N 118.109 118.109 119.679 -1.570 RESID 132 (R): C 179.163 179.163 178.757 0.406 RESID 132 (R): CA 59.443 59.443 59.612 -0.169 RESID 132 (R): CB 28.311 28.311 29.969 -1.658 RESID 132 (R): H 7.444 7.444 7.785 -0.341 RESID 133 (W): N 122.208 122.208 118.494 3.714 RESID 133 (W): C 178.412 178.412 178.933 -0.521 RESID 133 (W): CA 57.982 57.982 58.782 -0.800 RESID 133 (W): CB 28.473 28.473 28.594 -0.121 RESID 133 (W): H 7.848 7.848 7.538 0.310 RESID 134 (I): N 119.377 119.377 120.039 -0.662 RESID 134 (I): C 178.229 178.229 178.289 -0.060 RESID 134 (I): CA 64.967 64.967 65.798 -0.831 RESID 134 (I): CB 36.899 36.899 37.485 -0.586 RESID 134 (I): H 8.366 8.366 7.917 0.449 RESID 135 (I): N 121.583 121.583 120.157 1.426 RESID 135 (I): C 178.458 178.458 178.105 0.353 RESID 135 (I): CA 65.759 65.759 65.563 0.196 RESID 135 (I): CB 36.560 36.560 37.613 -1.053 RESID 135 (I): H 8.721 8.721 8.154 0.567 RESID 136 (L): N 122.910 122.910 120.122 2.788 RESID 136 (L): C 180.667 180.667 179.495 1.172 RESID 136 (L): CA 58.390 58.390 58.209 0.181 RESID 136 (L): CB 40.278 40.278 40.564 -0.286 RESID 136 (L): H 8.195 8.195 8.325 -0.130 RESID 137 (G): N 108.295 108.295 107.146 1.149 RESID 137 (G): C 175.559 175.559 176.421 -0.862 RESID 137 (G): CA 47.061 47.061 47.128 -0.067 RESID 137 (G): H 8.105 8.105 8.029 0.076 RESID 138 (L): N 123.082 123.082 122.562 0.520 RESID 138 (L): C 178.850 178.850 178.633 0.217 RESID 138 (L): CA 57.568 57.568 57.760 -0.192 RESID 138 (L): CB 40.986 40.986 41.612 -0.626 RESID 138 (L): H 9.333 9.333 8.337 0.996 RESID 139 (N): N 117.938 117.938 117.657 0.281 RESID 139 (N): C 177.742 177.742 177.353 0.389 RESID 139 (N): CA 56.583 56.583 56.566 0.017 RESID 139 (N): CB 38.574 38.574 38.377 0.197 RESID 139 (N): H 8.607 8.607 8.333 0.274 RESID 140 (K): N 119.634 119.634 120.515 -0.881 RESID 140 (K): C 178.941 178.941 179.033 -0.092 RESID 140 (K): CA 59.532 59.532 58.456 1.077 RESID 140 (K): CB 31.590 31.590 31.983 -0.393 RESID 140 (K): H 7.489 7.489 7.561 -0.072 RESID 141 (I): N 120.495 120.495 119.884 0.611 RESID 141 (I): C 178.242 178.242 177.621 0.621 RESID 141 (I): CA 64.715 64.715 65.436 -0.721 RESID 141 (I): CB 37.361 37.361 38.106 -0.745 RESID 141 (I): H 7.820 7.820 7.788 0.032 RESID 142 (V): N 118.963 118.963 117.446 1.517 RESID 142 (V): C 178.837 178.837 176.988 1.849 RESID 142 (V): CA 65.102 65.102 65.610 -0.508 RESID 142 (V): CB 30.802 30.802 31.718 -0.916 RESID 142 (V): H 8.420 8.420 8.129 0.291 RESID 143 (R): N 118.110 118.110 118.386 -0.276 RESID 143 (R): C 177.905 177.905 178.066 -0.161 RESID 143 (R): CA 58.020 58.020 58.430 -0.410 RESID 143 (R): CB 29.103 29.103 30.434 -1.331 RESID 143 (R): H 7.513 7.513 7.906 -0.393 RESID 144 (M): N 118.063 118.063 115.282 2.781 RESID 144 (M): CA 57.002 57.002 56.672 0.330 RESID 144 (M): CB 31.937 31.937 33.169 -1.232 RESID 144 (M): H 7.708 7.708 7.627 0.081 RESID 150 (I): C 175.950 175.950 178.084 -2.134 RESID 150 (I): CA 54.937 54.937 65.026 -10.089 RESID 151 (L): N 121.739 121.739 119.599 2.140 RESID 151 (L): C 179.081 179.081 177.450 1.631 RESID 151 (L): CA 57.887 57.887 57.290 0.597 RESID 151 (L): CB 40.276 40.276 41.920 -1.644 RESID 151 (L): H 8.088 8.088 7.963 0.125 RESID 152 (D): N 116.919 116.919 115.952 0.967 RESID 152 (D): CA 54.733 54.733 52.979 1.754 RESID 152 (D): CB 37.577 37.577 41.309 -3.732 RESID 152 (D): H 8.280 8.280 8.014 0.266 RESID 154 (R): C 175.767 175.767 175.461 0.306 RESID 154 (R): CA 53.765 53.765 53.494 0.271 RESID 154 (R): CB 31.828 31.828 32.466 -0.638 RESID 155 (Q): N 127.597 127.597 124.518 3.079 RESID 155 (Q): C 177.138 177.138 175.175 1.963 RESID 155 (Q): CA 55.402 55.402 55.729 -0.327 RESID 155 (Q): CB 26.369 26.369 29.264 -2.895 RESID 155 (Q): H 7.702 7.702 7.611 0.091 RESID 156 (G): N 116.971 116.971 112.716 4.255 RESID 156 (G): C 173.487 173.487 175.032 -1.545 RESID 156 (G): CA 44.620 44.620 43.032 1.588 RESID 156 (G): H 9.766 9.766 8.479 1.287 RESID 157 (P): C 177.024 177.024 177.057 -0.033 RESID 157 (P): CA 65.236 65.236 64.637 0.599 RESID 158 (K): N 115.398 115.398 114.727 0.671 RESID 158 (K): C 175.647 175.647 175.890 -0.243 RESID 158 (K): CA 53.552 53.552 54.734 -1.182 RESID 158 (K): CB 31.288 31.288 32.595 -1.307 RESID 158 (K): H 8.449 8.449 7.943 0.506 RESID 159 (E): N 126.015 126.015 123.496 2.519 RESID 159 (E): C 174.613 174.613 174.902 -0.289 RESID 159 (E): CA 53.094 53.094 53.615 -0.521 RESID 159 (E): CB 30.960 30.960 30.280 0.680 RESID 159 (E): H 6.965 6.965 7.576 -0.611 RESID 160 (P): C 177.549 177.549 177.070 0.479 RESID 160 (P): CA 62.981 62.981 63.160 -0.179 RESID 160 (P): CB 31.569 31.569 32.135 -0.566 RESID 161 (F): N 128.330 128.330 124.830 3.500 RESID 161 (F): C 176.802 176.802 176.905 -0.103 RESID 161 (F): CA 62.509 62.509 62.404 0.105 RESID 161 (F): CB 38.425 38.425 39.745 -1.320 RESID 161 (F): H 9.365 9.365 9.159 0.206 RESID 162 (R): N 115.935 115.935 117.282 -1.347 RESID 162 (R): C 177.306 177.306 177.197 0.109 RESID 162 (R): CA 59.309 59.309 59.147 0.162 RESID 162 (R): CB 28.973 28.973 29.012 -0.039 RESID 162 (R): H 8.955 8.955 8.465 0.490 RESID 163 (D): N 119.341 119.341 120.848 -1.507 RESID 163 (D): C 178.200 178.200 178.035 0.165 RESID 163 (D): CA 56.673 56.673 56.892 -0.219 RESID 163 (D): CB 39.404 39.404 40.685 -1.281 RESID 163 (D): H 6.915 6.915 7.759 -0.844 RESID 164 (Y): N 124.517 124.517 122.011 2.506 RESID 164 (Y): C 176.010 176.010 176.937 -0.927 RESID 164 (Y): CA 59.022 59.022 61.149 -2.127 RESID 164 (Y): CB 37.334 37.334 38.227 -0.893 RESID 164 (Y): H 7.449 7.449 7.627 -0.178 RESID 165 (V): N 120.308 120.308 118.629 1.679 RESID 165 (V): C 177.809 177.809 178.224 -0.415 RESID 165 (V): CA 66.119 66.119 67.016 -0.897 RESID 165 (V): CB 30.516 30.516 30.466 0.050 RESID 165 (V): H 8.233 8.233 8.025 0.208 RESID 166 (D): N 118.556 118.556 119.857 -1.301 RESID 166 (D): C 178.967 178.967 179.028 -0.061 RESID 166 (D): CA 57.397 57.397 57.567 -0.170 RESID 166 (D): CB 40.402 40.402 40.167 0.235 RESID 166 (D): H 7.477 7.477 7.855 -0.378 RESID 167 (R): N 119.305 119.305 119.565 -0.260 RESID 167 (R): C 179.130 179.130 178.786 0.344 RESID 167 (R): CA 59.632 59.632 59.521 0.111 RESID 167 (R): CB 29.301 29.301 30.254 -0.953 RESID 167 (R): H 7.763 7.763 7.950 -0.187 RESID 168 (F): N 124.615 124.615 121.886 2.729 RESID 168 (F): CA 61.879 61.879 61.468 0.411 RESID 168 (F): H 8.964 8.964 8.583 0.381 RESID 193 (N): C 175.073 175.073 173.930 1.143 RESID 193 (N): CA 52.412 52.412 52.935 -0.523 RESID 193 (N): CB 37.527 37.527 39.509 -1.982 RESID 194 (A): N 124.930 124.930 122.321 2.609 RESID 194 (A): C 175.707 175.707 176.011 -0.304 RESID 194 (A): CA 51.299 51.299 51.975 -0.676 RESID 194 (A): CB 17.885 17.885 19.666 -1.781 RESID 194 (A): H 7.170 7.170 7.449 -0.279 RESID 195 (N): N 119.594 119.594 117.743 1.851 RESID 195 (N): C 172.979 172.979 175.328 -2.349 RESID 195 (N): CA 50.967 50.967 52.065 -1.098 RESID 195 (N): CB 34.808 34.808 37.780 -2.972 RESID 195 (N): H 8.983 8.983 8.235 0.748 RESID 196 (P): C 178.957 178.957 178.171 0.786 RESID 196 (P): CA 66.313 66.313 66.028 0.285 RESID 196 (P): CB 31.188 31.188 31.792 -0.604 RESID 197 (D): N 115.874 115.874 117.223 -1.349 RESID 197 (D): C 179.114 179.114 178.097 1.017 RESID 197 (D): CA 56.882 56.882 56.490 0.392 RESID 197 (D): CB 40.320 40.320 40.572 -0.252 RESID 197 (D): H 7.625 7.625 9.241 -1.616 RESID 198 (C): N 116.924 116.924 119.522 -2.598 RESID 198 (C): C 176.465 176.465 175.943 0.522 RESID 198 (C): CA 63.169 63.169 60.561 2.608 RESID 198 (C): CB 27.167 27.167 27.986 -0.819 RESID 198 (C): H 8.464 8.464 7.932 0.532 RESID 199 (K): N 122.133 122.133 120.619 1.514 RESID 199 (K): C 178.115 178.115 178.542 -0.427 RESID 199 (K): CA 60.964 60.964 60.147 0.817 RESID 199 (K): CB 31.361 31.361 32.163 -0.802 RESID 199 (K): H 9.412 9.412 8.453 0.959 RESID 200 (T): N 113.262 113.262 115.144 -1.882 RESID 200 (T): C 176.415 176.415 176.423 -0.008 RESID 200 (T): CA 66.219 66.219 66.423 -0.204 RESID 200 (T): CB 68.297 68.297 68.589 -0.292 RESID 200 (T): H 7.494 7.494 7.593 -0.099 RESID 201 (I): N 122.732 122.732 120.521 2.211 RESID 201 (I): C 178.415 178.415 178.518 -0.103 RESID 201 (I): CA 63.967 63.967 62.791 1.176 RESID 201 (I): CB 37.242 37.242 37.094 0.148 RESID 201 (I): H 6.728 6.728 7.138 -0.410 RESID 202 (L): N 119.251 119.251 120.406 -1.155 RESID 202 (L): C 180.658 180.658 179.212 1.446 RESID 202 (L): CA 57.064 57.064 57.872 -0.808 RESID 202 (L): CB 40.987 40.987 41.328 -0.341 RESID 202 (L): H 8.385 8.385 8.557 -0.172 RESID 203 (K): N 119.240 119.240 118.945 0.295 RESID 203 (K): C 178.347 178.347 176.855 1.492 RESID 203 (K): CA 58.297 58.297 57.700 0.597 RESID 203 (K): CB 30.704 30.704 32.359 -1.655 RESID 203 (K): H 8.395 8.395 8.457 -0.062 RESID 204 (A): N 120.584 120.584 121.260 -0.676 RESID 204 (A): C 178.811 178.811 177.579 1.232 RESID 204 (A): CA 52.939 52.939 51.824 1.115 RESID 204 (A): CB 17.462 17.462 19.313 -1.851 RESID 204 (A): H 7.115 7.115 7.388 -0.273 RESID 205 (L): N 118.684 118.684 120.005 -1.321 RESID 205 (L): C 178.468 178.468 177.799 0.669 RESID 205 (L): CA 55.890 55.890 54.056 1.834 RESID 205 (L): CB 41.404 41.404 42.718 -1.314 RESID 205 (L): H 7.352 7.352 7.188 0.164 RESID 206 (G): N 104.984 104.984 107.559 -2.575 RESID 206 (G): C 171.732 171.732 174.595 -2.863 RESID 206 (G): CA 43.912 43.912 44.193 -0.281 RESID 206 (G): H 7.381 7.381 8.420 -1.039 RESID 207 (P): C 178.227 178.227 177.652 0.575 RESID 207 (P): CA 63.017 63.017 63.828 -0.811 RESID 207 (P): CB 30.945 30.945 32.037 -1.092 RESID 208 (G): N 110.320 110.320 106.483 3.837 RESID 208 (G): C 174.622 174.622 173.531 1.091 RESID 208 (G): CA 44.911 44.911 44.425 0.486 RESID 208 (G): H 8.686 8.686 8.289 0.397 RESID 209 (A): N 123.707 123.707 126.444 -2.737 RESID 209 (A): C 177.737 177.737 177.720 0.017 RESID 209 (A): CA 52.003 52.003 52.367 -0.364 RESID 209 (A): CB 18.744 18.744 19.355 -0.611 RESID 209 (A): H 7.150 7.150 7.808 -0.658 RESID 210 (T): N 113.619 113.619 115.115 -1.496 RESID 210 (T): C 175.876 175.876 176.057 -0.181 RESID 210 (T): CA 60.024 60.024 61.247 -1.223 RESID 210 (T): CB 70.901 70.901 70.680 0.221 RESID 210 (T): H 8.527 8.527 8.191 0.336 RESID 211 (L): N 122.955 122.955 123.893 -0.938 RESID 211 (L): C 179.156 179.156 179.070 0.086 RESID 211 (L): CA 57.708 57.708 59.026 -1.318 RESID 211 (L): CB 40.105 40.105 41.639 -1.534 RESID 211 (L): H 8.744 8.744 8.697 0.047 RESID 212 (E): N 117.895 117.895 118.771 -0.876 RESID 212 (E): C 179.562 179.562 178.883 0.679 RESID 212 (E): CA 59.890 59.890 59.855 0.035 RESID 212 (E): CB 28.175 28.175 29.147 -0.972 RESID 212 (E): H 8.475 8.475 8.785 -0.310 RESID 213 (E): N 120.952 120.952 120.047 0.905 RESID 213 (E): C 180.145 180.145 178.833 1.312 RESID 213 (E): CA 58.972 58.972 59.242 -0.270 RESID 213 (E): CB 28.702 28.702 29.492 -0.790 RESID 213 (E): H 7.697 7.697 7.552 0.145 RESID 214 (M): N 120.336 120.336 119.013 1.323 RESID 214 (M): C 177.479 177.479 178.471 -0.992 RESID 214 (M): CA 59.799 59.799 59.711 0.089 RESID 214 (M): CB 32.189 32.189 32.649 -0.460 RESID 214 (M): H 8.425 8.425 8.416 0.009 RESID 215 (M): N 117.288 117.288 119.303 -2.015 RESID 215 (M): C 179.727 179.727 178.183 1.544 RESID 215 (M): CA 58.940 58.940 58.549 0.391 RESID 215 (M): CB 31.779 31.779 32.101 -0.322 RESID 215 (M): H 8.724 8.724 8.400 0.324 RESID 216 (T): N 117.071 117.071 115.129 1.942 RESID 216 (T): C 176.723 176.723 177.228 -0.505 RESID 216 (T): CA 66.075 66.075 66.662 -0.587 RESID 216 (T): CB 68.086 68.086 68.650 -0.564 RESID 216 (T): H 8.249 8.249 8.001 0.248 RESID 217 (A): N 123.326 123.326 124.612 -1.286 RESID 217 (A): C 179.598 179.598 178.576 1.022 RESID 217 (A): CA 54.428 54.428 54.425 0.003 RESID 217 (A): CB 18.026 18.026 18.552 -0.526 RESID 217 (A): H 7.888 7.888 8.181 -0.293 RESID 218 (C): N 111.345 111.345 116.307 -4.962 RESID 218 (C): C 175.569 175.569 173.996 1.573 RESID 218 (C): CA 59.945 59.945 58.064 1.881 RESID 218 (C): CB 27.627 27.627 28.285 -0.658 RESID 218 (C): H 7.323 7.323 7.661 -0.338 RESID 219 (Q): N 122.489 122.489 121.493 0.996 RESID 219 (Q): C 176.515 176.515 176.304 0.211 RESID 219 (Q): CA 57.867 57.867 57.287 0.580 RESID 219 (Q): CB 27.685 27.685 28.928 -1.243 RESID 219 (Q): H 7.449 7.449 7.412 0.037 RESID 220 (G): N 109.961 109.961 114.103 -4.142 RESID 220 (G): C 174.537 174.537 174.062 0.475 RESID 220 (G): CA 44.908 44.908 45.462 -0.554 RESID 220 (G): H 8.537 8.537 8.714 -0.177 N HA C CA CB H RESID 3 (V): 0.272 ----- 0.089 -0.647 -1.300 -0.044 RESID 4 (Q): 0.570 ----- 0.544 0.031 -0.661 -0.163 RESID 5 (N): 1.148 ----- -0.156 -3.247 -0.968 -0.035 RESID 6 (L): -3.350 ----- 0.481 -0.202 -0.298 -0.592 RESID 7 (Q): -0.048 ----- -0.070 0.087 -0.639 -0.522 RESID 8 (G): 2.441 ----- 0.364 -0.075 ----- 0.314 RESID 9 (Q): 1.131 ----- -0.669 -1.458 -0.623 -0.144 RESID 10 (M): -0.956 ----- 0.265 -0.602 -0.487 -0.156 RESID 11 (V): 2.628 ----- -0.291 0.181 -0.498 0.070 RESID 12 (H): -0.265 ----- ----- 0.640 0.786 0.165 RESID 13 (Q): -0.634 ----- -0.348 -0.610 0.550 -0.045 RESID 14 (A): -2.680 ----- 0.003 -0.571 -1.546 -0.208 RESID 15 (I): -0.374 ----- -2.156 0.179 0.377 -0.318 RESID 16 (S): 1.231 ----- 0.013 -1.296 -1.294 0.160 RESID 17 (P): ----- ----- 0.945 -0.164 -0.615 ----- RESID 18 (R): 0.221 ----- 1.048 -0.063 -0.478 0.129 RESID 19 (T): 3.974 ----- -0.816 -0.005 -0.541 0.309 RESID 20 (L): -1.371 ----- -0.996 -0.203 -1.139 -0.622 RESID 21 (N): -1.320 ----- -0.186 -0.335 -0.151 0.179 RESID 22 (A): -1.211 ----- ----- -0.694 -0.777 -0.333 RESID 23 (W): ----- ----- -2.129 -2.081 ----- ----- RESID 24 (V): 4.089 ----- 0.768 0.665 -0.569 0.155 RESID 25 (K): -3.529 ----- 0.011 -0.852 -1.819 0.127 RESID 26 (V): ----- ----- -0.553 -1.035 ----- ----- RESID 27 (V): 1.612 ----- 1.311 -0.776 ----- -0.113 RESID 28 (E): 0.615 ----- -0.700 -0.475 -0.554 0.546 RESID 29 (E): -2.254 ----- -0.188 -0.054 -0.436 -0.022 RESID 30 (K): -3.763 ----- 1.049 0.620 1.252 0.014 RESID 31 (A): 0.411 ----- -2.905 -1.779 -2.090 0.486 RESID 32 (F): -3.000 ----- 0.071 1.521 -1.539 -0.980 RESID 33 (S): -2.979 ----- -1.271 0.327 -1.474 -0.505 RESID 34 (P): ----- ----- 0.486 0.562 -0.926 ----- RESID 35 (E): -1.715 ----- -0.778 -0.464 -0.411 0.850 RESID 36 (V): -2.238 ----- -0.901 -1.774 -0.846 0.284 RESID 37 (I): -0.743 ----- 0.481 0.051 -1.480 -0.106 RESID 38 (P): ----- ----- 1.154 -0.968 -1.948 ----- RESID 39 (M): -0.698 ----- -0.943 0.247 -0.591 -0.550 RESID 40 (F): 0.081 ----- 1.576 -0.009 -1.345 -0.166 RESID 41 (S): -0.349 ----- -0.866 0.327 ----- 0.168 RESID 42 (A): -3.237 ----- 0.189 -0.451 -1.145 0.094 RESID 43 (L): ----- ----- -1.856 -1.266 ----- ----- RESID 44 (S): -2.540 ----- 1.101 -0.977 0.101 -0.491 RESID 45 (E): 4.705 ----- 0.887 0.527 -0.620 -0.106 RESID 46 (G): 4.291 ----- 0.137 0.296 ----- 0.349 RESID 47 (A): -4.473 ----- 1.237 0.651 -0.150 -0.057 RESID 48 (T): -6.345 ----- -0.147 -0.257 0.259 0.715 RESID 49 (P): ----- ----- -1.544 0.403 -1.944 ----- RESID 50 (Q): -0.924 ----- 1.079 0.648 0.075 0.076 RESID 51 (D): 0.058 ----- -0.909 0.012 0.146 0.184 RESID 52 (L): 0.907 ----- -0.082 -0.642 -2.482 -0.317 RESID 53 (N): 1.092 ----- 0.836 -0.106 -2.141 0.210 RESID 54 (T): 5.285 ----- -0.086 0.586 -1.281 0.371 RESID 55 (M): -0.184 ----- 0.570 1.835 0.184 -0.045 RESID 56 (L): 1.726 ----- -0.747 0.148 -1.196 0.445 RESID 57 (N): -1.369 ----- -0.588 -1.091 -0.964 -0.250 RESID 58 (T): -2.497 ----- -1.059 -1.213 -0.056 -0.378 RESID 59 (V): 3.794 ----- -0.256 2.746 -0.351 -0.256 RESID 60 (G): 2.164 ----- -0.756 -2.278 ----- 0.728 RESID 61 (G): 1.071 ----- -1.396 -0.963 ----- -0.051 RESID 62 (H): -2.879 ----- ----- -0.361 0.476 0.624 RESID 63 (Q): -4.130 ----- 1.097 0.431 -1.373 0.376 RESID 64 (A): 0.259 ----- 1.908 -0.012 -1.028 0.161 RESID 65 (A): 1.810 ----- 0.294 -0.475 -0.927 0.012 RESID 66 (M): -2.869 ----- 1.204 -1.855 -2.270 -0.159 RESID 67 (Q): 0.874 ----- 0.021 -0.257 -1.246 0.007 RESID 68 (M): 1.183 ----- 0.773 0.922 0.057 -0.120 RESID 69 (L): 1.875 ----- 0.198 -0.182 -0.945 -0.145 RESID 70 (K): -0.559 ----- 0.369 -0.982 -1.365 0.013 RESID 71 (E): 0.850 ----- 0.514 -0.325 -1.023 0.293 RESID 72 (T): 0.706 ----- -0.649 -0.439 -0.512 0.080 RESID 73 (I): 0.451 ----- -0.496 -0.258 -0.796 -0.293 RESID 74 (N): -1.288 ----- 1.299 -1.232 -1.554 -0.401 RESID 75 (E): 2.018 ----- 0.566 -0.147 -0.780 0.013 RESID 76 (E): 1.898 ----- 0.908 -0.624 -2.271 -0.095 RESID 77 (A): 2.810 ----- -0.289 -0.566 -1.446 0.257 RESID 78 (A): -0.931 ----- 1.940 -0.489 -1.498 -0.238 RESID 79 (E): 1.664 ----- 0.365 -0.418 -1.328 0.042 RESID 80 (W): -0.359 ----- 1.655 0.548 -0.798 -0.356 RESID 81 (D): 1.947 ----- 0.038 0.040 -0.922 -0.030 RESID 82 (R): 1.560 ----- -0.024 0.700 -0.365 0.418 RESID 83 (L): -1.924 ----- -0.248 -1.253 -1.049 -0.319 RESID 84 (H): 1.083 ----- ----- 0.040 -2.673 -0.243 RESID 85 (P): ----- ----- 0.220 -0.050 -1.324 ----- RESID 86 (V): 0.832 ----- 0.920 -0.513 -0.200 -0.018 RESID 87 (H): -0.442 ----- ----- -0.231 -1.851 0.083 RESID 88 (A): -1.702 ----- -0.146 -0.425 -0.659 -0.035 RESID 89 (G): 1.648 ----- -1.417 -0.395 ----- 0.887 RESID 90 (P): ----- ----- 0.851 -0.272 -1.223 ----- RESID 91 (I): 5.677 ----- -0.048 -0.177 -1.313 0.272 RESID 92 (A): 1.178 ----- -2.206 -0.708 -1.290 -0.253 RESID 93 (P): ----- ----- 0.972 -0.799 -1.509 ----- RESID 94 (G): 6.713 ----- 0.356 0.296 ----- 0.642 RESID 95 (Q): 1.973 ----- 1.138 -0.586 -2.489 -0.019 RESID 96 (M): 2.021 ----- 0.641 0.371 -0.779 0.127 RESID 97 (R): -2.081 ----- -0.574 -0.996 -1.635 0.229 RESID 98 (E): 0.187 ----- -0.503 -0.113 -0.415 -0.117 RESID 99 (P): ----- ----- 0.710 0.059 ----- ----- RESID 100 (R): 1.340 ----- 0.044 -2.838 -2.622 1.156 RESID 101 (G): 8.354 ----- -0.070 0.447 ----- 2.231 RESID 102 (S): -0.496 ----- 0.692 -0.245 -1.336 0.618 RESID 103 (D): 0.174 ----- 1.730 -0.721 0.112 -0.092 RESID 104 (I): 7.059 ----- -3.820 1.227 -1.733 -0.097 RESID 105 (A): -5.671 ----- -0.336 -1.479 -1.557 -0.660 RESID 106 (G): -3.871 ----- -2.198 -1.196 ----- -0.506 RESID 107 (T): -0.967 ----- 1.136 -1.083 -0.573 0.285 RESID 108 (T): -6.452 ----- -0.837 -1.026 -0.983 -0.629 RESID 109 (S): -4.623 ----- 0.242 -2.982 0.056 -0.552 RESID 110 (T): 0.852 ----- 0.068 -0.678 0.445 0.735 RESID 111 (L): -0.786 ----- -0.268 -0.443 -1.421 0.089 RESID 112 (Q): -1.059 ----- 1.297 -0.374 -1.252 -0.551 RESID 113 (E): 1.044 ----- -1.027 -0.727 -0.720 -0.056 RESID 114 (Q): -1.116 ----- -0.446 0.150 -2.067 -0.147 RESID 115 (I): -1.919 ----- 1.100 -0.083 -0.358 -0.163 RESID 116 (G): 2.811 ----- 0.521 -0.072 ----- -0.039 RESID 117 (W): 0.077 ----- 0.344 2.473 -2.703 0.456 RESID 118 (M): 0.914 ----- 0.008 0.149 0.975 0.177 RESID 119 (T): -4.083 ----- -0.483 -1.244 0.516 0.059 RESID 120 (H): 0.919 ----- ----- 0.301 -2.983 -0.602 RESID 121 (N): 0.099 ----- -0.563 -1.524 0.694 -0.043 RESID 123 (P): ----- ----- 1.176 0.906 -0.376 ----- RESID 124 (I): 0.853 ----- 1.481 1.542 -0.664 -0.470 RESID 125 (P): ----- ----- -0.514 0.116 -1.858 ----- RESID 126 (V): -0.729 ----- -0.440 -0.327 -0.990 0.983 RESID 127 (G): -2.067 ----- -1.120 -0.545 ----- -0.991 RESID 128 (E): -0.274 ----- 0.530 -1.072 -0.652 -0.048 RESID 129 (I): 1.136 ----- -1.149 -0.172 -0.501 -0.046 RESID 130 (Y): -2.240 ----- 1.172 -3.995 -1.968 -0.467 RESID 131 (K): -2.666 ----- -0.863 0.241 -1.110 0.078 RESID 132 (R): -1.570 ----- 0.406 -0.169 -1.658 -0.341 RESID 133 (W): 3.714 ----- -0.521 -0.800 -0.121 0.310 RESID 134 (I): -0.662 ----- -0.060 -0.831 -0.586 0.449 RESID 135 (I): 1.426 ----- 0.353 0.196 -1.053 0.567 RESID 136 (L): 2.788 ----- 1.172 0.181 -0.286 -0.130 RESID 137 (G): 1.149 ----- -0.862 -0.067 ----- 0.076 RESID 138 (L): 0.520 ----- 0.217 -0.192 -0.626 0.996 RESID 139 (N): 0.281 ----- 0.389 0.017 0.197 0.274 RESID 140 (K): -0.881 ----- -0.092 1.077 -0.393 -0.072 RESID 141 (I): 0.611 ----- 0.621 -0.721 -0.745 0.032 RESID 142 (V): 1.517 ----- 1.849 -0.508 -0.916 0.291 RESID 143 (R): -0.276 ----- -0.161 -0.410 -1.331 -0.393 RESID 144 (M): 2.781 ----- ----- 0.330 -1.232 0.081 RESID 150 (I): ----- ----- -2.134 -10.089 ----- ----- RESID 151 (L): 2.140 ----- 1.631 0.597 -1.644 0.125 RESID 152 (D): 0.967 ----- ----- 1.754 -3.732 0.266 RESID 154 (R): ----- ----- 0.306 0.271 -0.638 ----- RESID 155 (Q): 3.079 ----- 1.963 -0.327 -2.895 0.091 RESID 156 (G): 4.255 ----- -1.545 1.588 ----- 1.287 RESID 157 (P): ----- ----- -0.033 0.599 ----- ----- RESID 158 (K): 0.671 ----- -0.243 -1.182 -1.307 0.506 RESID 159 (E): 2.519 ----- -0.289 -0.521 0.680 -0.611 RESID 160 (P): ----- ----- 0.479 -0.179 -0.566 ----- RESID 161 (F): 3.500 ----- -0.103 0.105 -1.320 0.206 RESID 162 (R): -1.347 ----- 0.109 0.162 -0.039 0.490 RESID 163 (D): -1.507 ----- 0.165 -0.219 -1.281 -0.844 RESID 164 (Y): 2.506 ----- -0.927 -2.127 -0.893 -0.178 RESID 165 (V): 1.679 ----- -0.415 -0.897 0.050 0.208 RESID 166 (D): -1.301 ----- -0.061 -0.170 0.235 -0.378 RESID 167 (R): -0.260 ----- 0.344 0.111 -0.953 -0.187 RESID 168 (F): 2.729 ----- ----- 0.411 ----- 0.381 RESID 193 (N): ----- ----- 1.143 -0.523 -1.982 ----- RESID 194 (A): 2.609 ----- -0.304 -0.676 -1.781 -0.279 RESID 195 (N): 1.851 ----- -2.349 -1.098 -2.972 0.748 RESID 196 (P): ----- ----- 0.786 0.285 -0.604 ----- RESID 197 (D): -1.349 ----- 1.017 0.392 -0.252 -1.616 RESID 198 (C): -2.598 ----- 0.522 2.608 -0.819 0.532 RESID 199 (K): 1.514 ----- -0.427 0.817 -0.802 0.959 RESID 200 (T): -1.882 ----- -0.008 -0.204 -0.292 -0.099 RESID 201 (I): 2.211 ----- -0.103 1.176 0.148 -0.410 RESID 202 (L): -1.155 ----- 1.446 -0.808 -0.341 -0.172 RESID 203 (K): 0.295 ----- 1.492 0.597 -1.655 -0.062 RESID 204 (A): -0.676 ----- 1.232 1.115 -1.851 -0.273 RESID 205 (L): -1.321 ----- 0.669 1.834 -1.314 0.164 RESID 206 (G): -2.575 ----- -2.863 -0.281 ----- -1.039 RESID 207 (P): ----- ----- 0.575 -0.811 -1.092 ----- RESID 208 (G): 3.837 ----- 1.091 0.486 ----- 0.397 RESID 209 (A): -2.737 ----- 0.017 -0.364 -0.611 -0.658 RESID 210 (T): -1.496 ----- -0.181 -1.223 0.221 0.336 RESID 211 (L): -0.938 ----- 0.086 -1.318 -1.534 0.047 RESID 212 (E): -0.876 ----- 0.679 0.035 -0.972 -0.310 RESID 213 (E): 0.905 ----- 1.312 -0.270 -0.790 0.145 RESID 214 (M): 1.323 ----- -0.992 0.089 -0.460 0.009 RESID 215 (M): -2.015 ----- 1.544 0.391 -0.322 0.324 RESID 216 (T): 1.942 ----- -0.505 -0.587 -0.564 0.248 RESID 217 (A): -1.286 ----- 1.022 0.003 -0.526 -0.293 RESID 218 (C): -4.962 ----- 1.573 1.881 -0.658 -0.338 RESID 219 (Q): 0.996 ----- 0.211 0.580 -1.243 0.037 RESID 220 (G): -4.142 ----- 0.475 -0.554 ----- -0.177 DATA CS_STAT_INFO N RMS: 2.457 ppm Count: 168 Average Difference: -0.114 +/- 2.462 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.001 ppm Count: 179 Average Difference: -0.062 +/- 1.002 ppm DATA CS_STAT_INFO CA RMS: 1.214 ppm Count: 188 Average Difference: 0.276 +/- 1.185 ppm DATA CS_STAT_INFO CB RMS: 1.270 ppm Count: 164 Average Difference: 0.931 +/- 0.867 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 168 Average Difference: -0.027 +/- 0.460 ppm ############################################################################ For conformer 88: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 117.239 4.558 RESID 2 (I): C 175.076 175.076 174.706 0.370 RESID 2 (I): CA 60.065 60.065 59.834 0.231 RESID 2 (I): CB 36.922 36.922 41.157 -4.235 RESID 2 (I): H 8.833 8.833 8.043 0.790 RESID 3 (V): N 123.386 123.386 124.154 -0.768 RESID 3 (V): C 173.600 173.600 174.368 -0.768 RESID 3 (V): CA 58.889 58.889 60.335 -1.446 RESID 3 (V): CB 34.329 34.329 36.527 -2.198 RESID 3 (V): H 8.866 8.866 9.058 -0.192 RESID 4 (Q): N 122.509 122.509 121.286 1.223 RESID 4 (Q): C 176.878 176.878 175.562 1.316 RESID 4 (Q): CA 54.598 54.598 54.444 0.154 RESID 4 (Q): CB 29.830 29.830 29.888 -0.058 RESID 4 (Q): H 8.295 8.295 8.456 -0.161 RESID 5 (N): N 124.919 124.919 121.450 3.469 RESID 5 (N): C 177.265 177.265 177.386 -0.121 RESID 5 (N): CA 50.735 50.735 53.451 -2.716 RESID 5 (N): CB 38.044 38.044 39.667 -1.623 RESID 5 (N): H 8.826 8.826 8.673 0.153 RESID 6 (L): N 119.054 119.054 124.232 -5.178 RESID 6 (L): C 178.117 178.117 177.298 0.819 RESID 6 (L): CA 57.091 57.091 57.262 -0.171 RESID 6 (L): CB 40.486 40.486 42.167 -1.681 RESID 6 (L): H 8.122 8.122 8.664 -0.542 RESID 7 (Q): N 116.418 116.418 117.856 -1.438 RESID 7 (Q): C 176.219 176.219 176.019 0.200 RESID 7 (Q): CA 55.744 55.744 55.347 0.397 RESID 7 (Q): CB 27.704 27.704 28.627 -0.923 RESID 7 (Q): H 7.508 7.508 8.280 -0.772 RESID 8 (G): N 108.195 108.195 106.061 2.134 RESID 8 (G): C 174.173 174.173 173.961 0.212 RESID 8 (G): CA 44.989 44.989 45.132 -0.143 RESID 8 (G): H 8.030 8.030 7.565 0.465 RESID 9 (Q): N 120.479 120.479 119.319 1.160 RESID 9 (Q): C 175.131 175.131 175.506 -0.375 RESID 9 (Q): CA 53.889 53.889 55.186 -1.297 RESID 9 (Q): CB 28.735 28.735 29.215 -0.480 RESID 9 (Q): H 7.856 7.856 8.026 -0.170 RESID 10 (M): N 121.290 121.290 122.658 -1.368 RESID 10 (M): C 175.928 175.928 176.661 -0.733 RESID 10 (M): CA 53.759 53.759 53.398 0.361 RESID 10 (M): CB 30.347 30.347 30.707 -0.360 RESID 10 (M): H 8.403 8.403 8.599 -0.196 RESID 11 (V): N 120.364 120.364 118.210 2.154 RESID 11 (V): C 174.208 174.208 173.975 0.233 RESID 11 (V): CA 59.235 59.235 58.941 0.295 RESID 11 (V): CB 34.606 34.606 35.089 -0.483 RESID 11 (V): H 9.036 9.036 8.945 0.091 RESID 12 (H): N 121.877 121.877 118.944 2.933 RESID 12 (H): CA 56.827 56.827 54.492 2.335 RESID 12 (H): CB 31.713 31.713 29.863 1.850 RESID 12 (H): H 8.642 8.642 7.878 0.764 RESID 13 (Q): N 126.102 126.102 124.599 1.503 RESID 13 (Q): C 173.703 173.703 174.370 -0.667 RESID 13 (Q): CA 53.626 53.626 54.420 -0.794 RESID 13 (Q): CB 31.524 31.524 30.698 0.826 RESID 13 (Q): H 7.905 7.905 8.136 -0.231 RESID 14 (A): N 125.798 125.798 129.126 -3.328 RESID 14 (A): C 178.115 178.115 178.060 0.055 RESID 14 (A): CA 51.739 51.739 52.331 -0.592 RESID 14 (A): CB 18.009 18.009 19.554 -1.545 RESID 14 (A): H 8.248 8.248 8.385 -0.137 RESID 15 (I): N 121.853 121.853 122.468 -0.615 RESID 15 (I): C 174.670 174.670 176.146 -1.476 RESID 15 (I): CA 61.604 61.604 61.985 -0.381 RESID 15 (I): CB 37.613 37.613 38.099 -0.486 RESID 15 (I): H 8.207 8.207 8.456 -0.249 RESID 16 (S): N 123.681 123.681 122.498 1.183 RESID 16 (S): C 174.298 174.298 174.445 -0.147 RESID 16 (S): CA 55.823 55.823 57.980 -2.157 RESID 16 (S): CB 63.057 63.057 63.395 -0.338 RESID 16 (S): H 8.391 8.391 8.236 0.155 RESID 17 (P): C 178.827 178.827 178.080 0.747 RESID 17 (P): CA 65.038 65.038 65.335 -0.297 RESID 17 (P): CB 31.142 31.142 31.799 -0.657 RESID 18 (R): N 116.467 116.467 116.279 0.188 RESID 18 (R): C 179.351 179.351 178.190 1.161 RESID 18 (R): CA 58.853 58.853 59.560 -0.707 RESID 18 (R): CB 28.926 28.926 29.169 -0.243 RESID 18 (R): H 7.914 7.914 8.757 -0.843 RESID 19 (T): N 119.838 119.838 114.986 4.852 RESID 19 (T): C 175.796 175.796 176.725 -0.929 RESID 19 (T): CA 65.919 65.919 65.380 0.539 RESID 19 (T): CB 67.762 67.762 68.632 -0.870 RESID 19 (T): H 7.620 7.620 7.322 0.298 RESID 20 (L): N 121.383 121.383 122.328 -0.945 RESID 20 (L): C 178.591 178.591 179.465 -0.874 RESID 20 (L): CA 57.802 57.802 57.832 -0.030 RESID 20 (L): CB 40.426 40.426 41.594 -1.168 RESID 20 (L): H 7.963 7.963 8.511 -0.548 RESID 21 (N): N 116.284 116.284 117.315 -1.031 RESID 21 (N): C 177.526 177.526 177.360 0.166 RESID 21 (N): CA 55.679 55.679 56.254 -0.575 RESID 21 (N): CB 37.657 37.657 38.427 -0.770 RESID 21 (N): H 8.518 8.518 8.323 0.195 RESID 22 (A): N 122.464 122.464 123.375 -0.911 RESID 22 (A): CA 54.486 54.486 55.132 -0.646 RESID 22 (A): CB 17.409 17.409 18.091 -0.682 RESID 22 (A): H 7.686 7.686 7.977 -0.291 RESID 23 (W): C 175.906 175.906 178.097 -2.191 RESID 23 (W): CA 58.118 58.118 60.173 -2.055 RESID 24 (V): N 118.364 118.364 118.303 0.061 RESID 24 (V): C 178.306 178.306 177.866 0.440 RESID 24 (V): CA 66.121 66.121 66.142 -0.021 RESID 24 (V): CB 30.675 30.675 31.203 -0.528 RESID 24 (V): H 8.211 8.211 8.110 0.101 RESID 25 (K): N 118.058 118.058 121.163 -3.105 RESID 25 (K): C 178.704 178.704 178.432 0.272 RESID 25 (K): CA 58.386 58.386 59.665 -1.279 RESID 25 (K): CB 30.792 30.792 32.295 -1.503 RESID 25 (K): H 7.664 7.664 7.528 0.136 RESID 26 (V): C 177.469 177.469 178.065 -0.596 RESID 26 (V): CA 65.601 65.601 66.585 -0.984 RESID 27 (V): N 120.450 120.450 118.799 1.651 RESID 27 (V): C 179.017 179.017 177.613 1.404 RESID 27 (V): CA 65.332 65.332 65.909 -0.577 RESID 27 (V): H 7.267 7.267 7.332 -0.065 RESID 28 (E): N 120.013 120.013 117.927 2.086 RESID 28 (E): C 178.548 178.548 179.397 -0.849 RESID 28 (E): CA 58.829 58.829 59.119 -0.290 RESID 28 (E): CB 28.996 28.996 29.364 -0.368 RESID 28 (E): H 8.152 8.152 7.553 0.599 RESID 29 (E): N 116.341 116.341 118.906 -2.565 RESID 29 (E): C 178.425 178.425 178.676 -0.251 RESID 29 (E): CA 58.074 58.074 57.992 0.082 RESID 29 (E): CB 29.963 29.963 30.223 -0.260 RESID 29 (E): H 8.016 8.016 8.064 -0.048 RESID 30 (K): N 115.917 115.917 120.114 -4.197 RESID 30 (K): C 176.723 176.723 175.782 0.941 RESID 30 (K): CA 54.979 54.979 54.029 0.950 RESID 30 (K): CB 31.428 31.428 30.042 1.386 RESID 30 (K): H 8.305 8.305 8.297 0.008 RESID 31 (A): N 123.568 123.568 123.368 0.200 RESID 31 (A): C 174.002 174.002 176.693 -2.691 RESID 31 (A): CA 52.659 52.659 54.432 -1.773 RESID 31 (A): CB 16.561 16.561 18.483 -1.922 RESID 31 (A): H 7.776 7.776 7.272 0.504 RESID 32 (F): N 113.734 113.734 116.731 -2.997 RESID 32 (F): C 174.655 174.655 174.701 -0.046 RESID 32 (F): CA 57.609 57.609 55.896 1.713 RESID 32 (F): CB 36.684 36.684 38.152 -1.468 RESID 32 (F): H 7.165 7.165 8.089 -0.924 RESID 33 (S): N 114.771 114.771 118.150 -3.379 RESID 33 (S): C 173.330 173.330 174.646 -1.316 RESID 33 (S): CA 56.575 56.575 56.675 -0.100 RESID 33 (S): CB 62.710 62.710 64.115 -1.405 RESID 33 (S): H 7.103 7.103 7.485 -0.382 RESID 34 (P): C 178.587 178.587 178.032 0.555 RESID 34 (P): CA 65.758 65.758 65.263 0.495 RESID 34 (P): CB 30.853 30.853 31.742 -0.889 RESID 35 (E): N 116.146 116.146 118.494 -2.348 RESID 35 (E): C 177.344 177.344 178.452 -1.108 RESID 35 (E): CA 58.325 58.325 58.833 -0.508 RESID 35 (E): CB 28.896 28.896 29.454 -0.558 RESID 35 (E): H 8.524 8.524 7.729 0.795 RESID 36 (V): N 117.234 117.234 118.996 -1.762 RESID 36 (V): C 176.812 176.812 177.768 -0.956 RESID 36 (V): CA 64.662 64.662 66.063 -1.401 RESID 36 (V): CB 30.815 30.815 31.866 -1.051 RESID 36 (V): H 8.182 8.182 7.872 0.310 RESID 37 (I): N 119.576 119.576 119.720 -0.144 RESID 37 (I): C 175.364 175.364 175.048 0.316 RESID 37 (I): CA 67.294 67.294 66.841 0.453 RESID 37 (I): CB 34.073 34.073 35.094 -1.021 RESID 37 (I): H 7.438 7.438 7.524 -0.086 RESID 38 (P): C 180.208 180.208 178.895 1.313 RESID 38 (P): CA 64.949 64.949 66.025 -1.076 RESID 38 (P): CB 29.647 29.647 31.352 -1.705 RESID 39 (M): N 116.366 116.366 116.890 -0.524 RESID 39 (M): C 177.328 177.328 178.526 -1.198 RESID 39 (M): CA 57.774 57.774 57.540 0.234 RESID 39 (M): CB 31.107 31.107 31.711 -0.604 RESID 39 (M): H 7.018 7.018 7.571 -0.553 RESID 40 (F): N 120.980 120.980 121.759 -0.779 RESID 40 (F): C 178.739 178.739 177.331 1.408 RESID 40 (F): CA 61.458 61.458 61.556 -0.098 RESID 40 (F): CB 37.615 37.615 38.544 -0.929 RESID 40 (F): H 8.748 8.748 8.953 -0.205 RESID 41 (S): N 114.837 114.837 115.167 -0.330 RESID 41 (S): C 175.784 175.784 176.372 -0.588 RESID 41 (S): CA 61.979 61.979 62.197 -0.218 RESID 41 (S): H 8.327 8.327 8.010 0.317 RESID 42 (A): N 122.409 122.409 124.302 -1.893 RESID 42 (A): C 180.423 180.423 179.944 0.479 RESID 42 (A): CA 54.191 54.191 54.696 -0.505 RESID 42 (A): CB 17.418 17.418 18.454 -1.036 RESID 42 (A): H 7.703 7.703 7.584 0.119 RESID 43 (L): C 176.663 176.663 178.427 -1.764 RESID 43 (L): CA 55.701 55.701 56.964 -1.263 RESID 44 (S): N 109.630 109.630 112.569 -2.939 RESID 44 (S): C 174.789 174.789 173.798 0.991 RESID 44 (S): CA 57.060 57.060 57.825 -0.765 RESID 44 (S): CB 62.801 62.801 62.603 0.198 RESID 44 (S): H 7.083 7.083 7.524 -0.441 RESID 45 (E): N 125.573 125.573 121.541 4.032 RESID 45 (E): C 178.209 178.209 177.366 0.843 RESID 45 (E): CA 57.828 57.828 57.275 0.553 RESID 45 (E): CB 28.286 28.286 28.837 -0.551 RESID 45 (E): H 7.005 7.005 7.091 -0.086 RESID 46 (G): N 115.883 115.883 110.809 5.074 RESID 46 (G): C 174.335 174.335 174.401 -0.066 RESID 46 (G): CA 45.438 45.438 45.139 0.299 RESID 46 (G): H 9.218 9.218 8.656 0.562 RESID 47 (A): N 120.289 120.289 124.785 -4.496 RESID 47 (A): C 178.457 178.457 177.060 1.397 RESID 47 (A): CA 52.699 52.699 52.056 0.643 RESID 47 (A): CB 19.300 19.300 19.523 -0.223 RESID 47 (A): H 7.425 7.425 7.462 -0.037 RESID 48 (T): N 109.456 109.456 116.274 -6.818 RESID 48 (T): C 174.625 174.625 174.505 0.120 RESID 48 (T): CA 59.497 59.497 60.195 -0.698 RESID 48 (T): CB 68.913 68.913 68.267 0.646 RESID 48 (T): H 8.714 8.714 8.108 0.606 RESID 49 (P): C 176.943 176.943 178.473 -1.530 RESID 49 (P): CA 66.751 66.751 66.226 0.525 RESID 49 (P): CB 29.736 29.736 31.677 -1.941 RESID 50 (Q): N 116.430 116.430 117.379 -0.949 RESID 50 (Q): C 178.919 178.919 178.015 0.904 RESID 50 (Q): CA 59.693 59.693 59.016 0.677 RESID 50 (Q): CB 28.084 28.084 28.364 -0.280 RESID 50 (Q): H 8.343 8.343 8.390 -0.047 RESID 51 (D): N 120.777 120.777 120.322 0.455 RESID 51 (D): C 178.224 178.224 179.013 -0.789 RESID 51 (D): CA 57.243 57.243 57.212 0.031 RESID 51 (D): CB 40.659 40.659 40.503 0.156 RESID 51 (D): H 7.911 7.911 7.605 0.306 RESID 52 (L): N 120.348 120.348 119.626 0.722 RESID 52 (L): C 178.982 178.982 179.100 -0.118 RESID 52 (L): CA 57.719 57.719 58.315 -0.596 RESID 52 (L): CB 39.370 39.370 41.814 -2.444 RESID 52 (L): H 8.047 8.047 8.271 -0.224 RESID 53 (N): N 118.184 118.184 117.731 0.453 RESID 53 (N): C 178.149 178.149 177.612 0.537 RESID 53 (N): CA 56.040 56.040 56.579 -0.539 RESID 53 (N): CB 36.716 36.716 38.454 -1.738 RESID 53 (N): H 8.598 8.598 8.410 0.188 RESID 54 (T): N 120.221 120.221 118.481 1.740 RESID 54 (T): C 177.093 177.093 176.482 0.611 RESID 54 (T): CA 66.747 66.747 66.780 -0.033 RESID 54 (T): CB 67.605 67.605 68.628 -1.023 RESID 54 (T): H 8.376 8.376 8.051 0.325 RESID 55 (M): N 120.351 120.351 120.154 0.197 RESID 55 (M): C 179.471 179.471 179.482 -0.011 RESID 55 (M): CA 59.922 59.922 58.119 1.803 RESID 55 (M): CB 32.091 32.091 31.916 0.175 RESID 55 (M): H 7.899 7.899 7.962 -0.063 RESID 56 (L): N 121.056 121.056 120.829 0.227 RESID 56 (L): C 178.977 178.977 179.182 -0.205 RESID 56 (L): CA 57.792 57.792 57.494 0.298 RESID 56 (L): CB 40.223 40.223 41.364 -1.141 RESID 56 (L): H 8.531 8.531 8.103 0.428 RESID 57 (N): N 116.462 116.462 117.964 -1.502 RESID 57 (N): C 177.102 177.102 178.024 -0.922 RESID 57 (N): CA 54.773 54.773 56.293 -1.520 RESID 57 (N): CB 37.592 37.592 38.614 -1.022 RESID 57 (N): H 8.376 8.376 8.633 -0.257 RESID 58 (T): N 111.759 111.759 115.146 -3.387 RESID 58 (T): C 174.958 174.958 175.894 -0.936 RESID 58 (T): CA 63.640 63.640 65.280 -1.640 RESID 58 (T): CB 69.069 69.069 69.097 -0.028 RESID 58 (T): H 7.485 7.485 7.790 -0.305 RESID 59 (V): N 120.111 120.111 114.176 5.935 RESID 59 (V): C 175.994 175.994 176.575 -0.581 RESID 59 (V): CA 62.564 62.564 60.335 2.229 RESID 59 (V): CB 30.523 30.523 31.646 -1.123 RESID 59 (V): H 7.304 7.304 7.516 -0.212 RESID 60 (G): N 113.268 113.268 110.726 2.542 RESID 60 (G): C 174.472 174.472 175.326 -0.854 RESID 60 (G): CA 44.892 44.892 47.279 -2.387 RESID 60 (G): H 8.192 8.192 7.562 0.630 RESID 61 (G): N 108.982 108.982 108.558 0.424 RESID 61 (G): C 173.931 173.931 175.396 -1.465 RESID 61 (G): CA 44.891 44.891 45.962 -1.071 RESID 61 (G): H 8.208 8.208 8.386 -0.178 RESID 62 (H): N 119.366 119.366 122.886 -3.520 RESID 62 (H): CA 55.375 55.375 55.766 -0.391 RESID 62 (H): CB 28.338 28.338 27.706 0.632 RESID 62 (H): H 8.250 8.250 7.737 0.513 RESID 63 (Q): N 120.109 120.109 124.776 -4.667 RESID 63 (Q): C 178.616 178.616 177.045 1.571 RESID 63 (Q): CA 60.120 60.120 59.280 0.840 RESID 63 (Q): CB 27.520 27.520 28.765 -1.245 RESID 63 (Q): H 8.314 8.314 8.036 0.278 RESID 64 (A): N 122.074 122.074 123.396 -1.322 RESID 64 (A): C 180.645 180.645 179.417 1.228 RESID 64 (A): CA 54.781 54.781 54.727 0.054 RESID 64 (A): CB 16.830 16.830 17.953 -1.123 RESID 64 (A): H 8.641 8.641 8.594 0.047 RESID 65 (A): N 122.037 122.037 121.552 0.485 RESID 65 (A): C 179.165 179.165 179.293 -0.128 RESID 65 (A): CA 54.300 54.300 54.797 -0.497 RESID 65 (A): CB 17.403 17.403 18.253 -0.850 RESID 65 (A): H 7.947 7.947 7.929 0.018 RESID 66 (M): N 115.905 115.905 118.848 -2.943 RESID 66 (M): C 179.427 179.427 178.411 1.016 RESID 66 (M): CA 56.210 56.210 58.341 -2.131 RESID 66 (M): CB 29.680 29.680 32.034 -2.354 RESID 66 (M): H 8.328 8.328 8.544 -0.216 RESID 67 (Q): N 120.620 120.620 118.138 2.482 RESID 67 (Q): C 178.381 178.381 178.696 -0.315 RESID 67 (Q): CA 58.494 58.494 59.088 -0.594 RESID 67 (Q): CB 26.902 26.902 28.578 -1.676 RESID 67 (Q): H 8.177 8.177 8.258 -0.081 RESID 68 (M): N 119.708 119.708 119.324 0.384 RESID 68 (M): C 179.669 179.669 178.720 0.949 RESID 68 (M): CA 58.422 58.422 59.439 -1.017 RESID 68 (M): CB 31.717 31.717 32.564 -0.847 RESID 68 (M): H 7.565 7.565 7.746 -0.181 RESID 69 (L): N 123.233 123.233 120.329 2.904 RESID 69 (L): C 178.454 178.454 179.157 -0.703 RESID 69 (L): CA 58.509 58.509 57.758 0.751 RESID 69 (L): CB 40.712 40.712 41.480 -0.768 RESID 69 (L): H 8.292 8.292 8.396 -0.104 RESID 70 (K): N 119.545 119.545 120.226 -0.681 RESID 70 (K): C 178.891 178.891 178.778 0.113 RESID 70 (K): CA 59.369 59.369 60.337 -0.968 RESID 70 (K): CB 30.800 30.800 32.314 -1.514 RESID 70 (K): H 8.309 8.309 8.406 -0.097 RESID 71 (E): N 119.052 119.052 117.556 1.496 RESID 71 (E): C 179.463 179.463 179.305 0.158 RESID 71 (E): CA 59.085 59.085 59.380 -0.295 RESID 71 (E): CB 28.395 28.395 29.086 -0.691 RESID 71 (E): H 8.167 8.167 8.035 0.132 RESID 72 (T): N 117.959 117.959 114.453 3.506 RESID 72 (T): C 175.916 175.916 176.588 -0.672 RESID 72 (T): CA 66.929 66.929 66.321 0.608 RESID 72 (T): CB 68.245 68.245 68.759 -0.514 RESID 72 (T): H 7.798 7.798 7.811 -0.013 RESID 73 (I): N 122.304 122.304 123.030 -0.726 RESID 73 (I): C 176.862 176.862 177.905 -1.043 RESID 73 (I): CA 65.578 65.578 65.450 0.129 RESID 73 (I): CB 37.005 37.005 37.777 -0.772 RESID 73 (I): H 8.264 8.264 8.568 -0.304 RESID 74 (N): N 116.969 116.969 117.769 -0.800 RESID 74 (N): C 178.642 178.642 177.417 1.225 RESID 74 (N): CA 55.608 55.608 56.511 -0.902 RESID 74 (N): CB 36.993 36.993 38.346 -1.353 RESID 74 (N): H 8.168 8.168 8.510 -0.342 RESID 75 (E): N 122.119 122.119 120.671 1.448 RESID 75 (E): C 179.549 179.549 178.664 0.885 RESID 75 (E): CA 58.922 58.922 59.026 -0.104 RESID 75 (E): CB 28.408 28.408 29.169 -0.761 RESID 75 (E): H 7.917 7.917 7.846 0.071 RESID 76 (E): N 120.864 120.864 119.102 1.762 RESID 76 (E): C 179.419 179.419 178.376 1.043 RESID 76 (E): CA 57.666 57.666 58.471 -0.805 RESID 76 (E): CB 26.090 26.090 28.689 -2.599 RESID 76 (E): H 8.093 8.093 8.073 0.020 RESID 77 (A): N 124.313 124.313 121.080 3.233 RESID 77 (A): C 178.886 178.886 179.541 -0.655 RESID 77 (A): CA 54.409 54.409 54.911 -0.502 RESID 77 (A): CB 16.646 16.646 18.032 -1.386 RESID 77 (A): H 8.252 8.252 7.899 0.353 RESID 78 (A): N 119.677 119.677 120.261 -0.584 RESID 78 (A): C 181.363 181.363 179.699 1.664 RESID 78 (A): CA 54.216 54.216 54.923 -0.707 RESID 78 (A): CB 16.780 16.780 18.249 -1.469 RESID 78 (A): H 7.448 7.448 7.641 -0.193 RESID 79 (E): N 121.439 121.439 118.562 2.877 RESID 79 (E): C 178.435 178.435 178.525 -0.090 RESID 79 (E): CA 58.108 58.108 58.581 -0.473 RESID 79 (E): CB 28.086 28.086 29.328 -1.242 RESID 79 (E): H 7.703 7.703 7.636 0.067 RESID 80 (W): N 121.542 121.542 122.377 -0.835 RESID 80 (W): C 179.638 179.638 178.143 1.495 RESID 80 (W): CA 61.332 61.332 60.476 0.856 RESID 80 (W): CB 28.839 28.839 29.663 -0.824 RESID 80 (W): H 8.403 8.403 8.721 -0.318 RESID 81 (D): N 120.032 120.032 118.872 1.160 RESID 81 (D): C 178.560 178.560 178.012 0.548 RESID 81 (D): CA 57.136 57.136 57.234 -0.098 RESID 81 (D): CB 38.998 38.998 40.864 -1.866 RESID 81 (D): H 8.160 8.160 8.140 0.020 RESID 82 (R): N 121.010 121.010 118.955 2.055 RESID 82 (R): C 178.218 178.218 178.138 0.080 RESID 82 (R): CA 58.773 58.773 58.723 0.050 RESID 82 (R): CB 29.634 29.634 30.280 -0.646 RESID 82 (R): H 7.773 7.773 7.364 0.409 RESID 83 (L): N 117.073 117.073 116.908 0.165 RESID 83 (L): C 176.303 176.303 176.701 -0.398 RESID 83 (L): CA 54.728 54.728 56.519 -1.791 RESID 83 (L): CB 41.595 41.595 42.560 -0.965 RESID 83 (L): H 7.524 7.524 7.730 -0.206 RESID 84 (H): N 117.332 117.332 115.409 1.923 RESID 84 (H): CA 52.667 52.667 52.673 -0.006 RESID 84 (H): CB 26.492 26.492 28.729 -2.237 RESID 84 (H): H 7.605 7.605 7.911 -0.306 RESID 85 (P): C 177.121 177.121 176.285 0.836 RESID 85 (P): CA 62.693 62.693 62.315 0.378 RESID 85 (P): CB 30.970 30.970 32.238 -1.268 RESID 86 (V): N 121.026 121.026 120.816 0.210 RESID 86 (V): C 176.285 176.285 175.017 1.268 RESID 86 (V): CA 61.702 61.702 62.869 -1.167 RESID 86 (V): CB 31.980 31.980 32.269 -0.289 RESID 86 (V): H 8.128 8.128 8.097 0.031 RESID 87 (H): N 125.331 125.331 125.907 -0.576 RESID 87 (H): CA 55.413 55.413 55.380 0.033 RESID 87 (H): CB 29.192 29.192 30.591 -1.399 RESID 87 (H): H 8.764 8.764 8.412 0.352 RESID 88 (A): N 127.669 127.669 128.679 -1.010 RESID 88 (A): C 177.486 177.486 177.860 -0.374 RESID 88 (A): CA 51.838 51.838 52.577 -0.739 RESID 88 (A): CB 18.382 18.382 19.549 -1.167 RESID 88 (A): H 8.390 8.390 8.421 -0.031 RESID 89 (G): N 109.329 109.329 108.690 0.639 RESID 89 (G): C 171.236 171.236 172.997 -1.761 RESID 89 (G): CA 43.948 43.948 44.299 -0.351 RESID 89 (G): H 7.941 7.941 8.157 -0.216 RESID 90 (P): C 176.958 176.958 175.979 0.979 RESID 90 (P): CA 62.511 62.511 62.412 0.099 RESID 90 (P): CB 31.228 31.228 32.305 -1.077 RESID 91 (I): N 122.182 122.182 122.099 0.083 RESID 91 (I): C 175.783 175.783 176.073 -0.290 RESID 91 (I): CA 59.715 59.715 59.724 -0.009 RESID 91 (I): CB 37.690 37.690 37.875 -0.185 RESID 91 (I): H 8.241 8.241 8.193 0.048 RESID 92 (A): N 130.752 130.752 130.516 0.236 RESID 92 (A): C 175.049 175.049 176.916 -1.867 RESID 92 (A): CA 50.053 50.053 50.899 -0.846 RESID 92 (A): CB 17.025 17.025 18.510 -1.485 RESID 92 (A): H 8.263 8.263 8.352 -0.089 RESID 93 (P): C 178.175 178.175 177.082 1.093 RESID 93 (P): CA 63.531 63.531 64.507 -0.976 RESID 93 (P): CB 30.598 30.598 31.846 -1.248 RESID 94 (G): N 112.274 112.274 104.055 8.219 RESID 94 (G): C 174.269 174.269 173.977 0.292 RESID 94 (G): CA 44.950 44.950 44.829 0.121 RESID 94 (G): H 8.613 8.613 8.039 0.574 RESID 95 (Q): N 120.049 120.049 118.535 1.514 RESID 95 (Q): C 175.195 175.195 174.966 0.229 RESID 95 (Q): CA 54.181 54.181 54.500 -0.319 RESID 95 (Q): CB 28.964 28.964 30.628 -1.664 RESID 95 (Q): H 7.788 7.788 7.748 0.040 RESID 96 (M): N 121.542 121.542 119.593 1.949 RESID 96 (M): C 176.075 176.075 175.474 0.601 RESID 96 (M): CA 54.302 54.302 54.476 -0.174 RESID 96 (M): CB 33.487 33.487 34.816 -1.329 RESID 96 (M): H 8.414 8.414 8.319 0.095 RESID 97 (R): N 123.895 123.895 127.336 -3.441 RESID 97 (R): C 174.886 174.886 175.627 -0.741 RESID 97 (R): CA 54.851 54.851 56.707 -1.856 RESID 97 (R): CB 29.102 29.102 31.296 -2.194 RESID 97 (R): H 8.668 8.668 8.534 0.134 RESID 98 (E): N 123.454 123.454 125.267 -1.813 RESID 98 (E): C 174.698 174.698 175.123 -0.425 RESID 98 (E): CA 53.934 53.934 55.348 -1.414 RESID 98 (E): CB 28.870 28.870 29.860 -0.990 RESID 98 (E): H 8.640 8.640 8.760 -0.120 RESID 99 (P): C 177.310 177.310 176.103 1.207 RESID 99 (P): CA 62.255 62.255 62.129 0.126 RESID 100 (R): N 122.249 122.249 120.904 1.345 RESID 100 (R): C 178.541 178.541 178.400 0.141 RESID 100 (R): CA 52.791 52.791 54.889 -2.098 RESID 100 (R): CB 29.651 29.651 32.658 -3.007 RESID 100 (R): H 9.705 9.705 8.642 1.063 RESID 101 (G): N 117.171 117.171 108.643 8.528 RESID 101 (G): C 176.082 176.082 175.962 0.120 RESID 101 (G): CA 47.978 47.978 47.638 0.340 RESID 101 (G): H 11.576 11.576 9.255 2.321 RESID 102 (S): N 115.107 115.107 115.242 -0.135 RESID 102 (S): C 176.928 176.928 176.162 0.766 RESID 102 (S): CA 60.505 60.505 60.567 -0.062 RESID 102 (S): CB 61.273 61.273 62.161 -0.888 RESID 102 (S): H 9.200 9.200 8.412 0.788 RESID 103 (D): N 123.327 123.327 123.693 -0.366 RESID 103 (D): C 179.792 179.792 178.089 1.703 RESID 103 (D): CA 56.436 56.436 57.239 -0.803 RESID 103 (D): CB 40.660 40.660 40.357 0.303 RESID 103 (D): H 7.313 7.313 7.347 -0.034 RESID 104 (I): N 126.089 126.089 119.035 7.054 RESID 104 (I): C 172.708 172.708 176.510 -3.802 RESID 104 (I): CA 65.268 65.268 64.019 1.248 RESID 104 (I): CB 35.733 35.733 37.443 -1.710 RESID 104 (I): H 7.376 7.376 7.467 -0.091 RESID 105 (A): N 112.574 112.574 118.230 -5.656 RESID 105 (A): C 177.245 177.245 177.564 -0.319 RESID 105 (A): CA 50.158 50.158 51.627 -1.469 RESID 105 (A): CB 17.583 17.583 19.125 -1.542 RESID 105 (A): H 6.905 6.905 7.546 -0.641 RESID 106 (G): N 102.545 102.545 106.607 -4.062 RESID 106 (G): C 173.806 173.806 175.470 -1.664 RESID 106 (G): CA 44.935 44.935 45.964 -1.029 RESID 106 (G): H 6.901 6.901 7.319 -0.418 RESID 107 (T): N 113.545 113.545 112.232 1.313 RESID 107 (T): C 176.994 176.994 176.011 0.983 RESID 107 (T): CA 63.491 63.491 64.096 -0.605 RESID 107 (T): CB 68.163 68.163 69.007 -0.844 RESID 107 (T): H 8.167 8.167 7.822 0.345 RESID 108 (T): N 106.587 106.587 112.989 -6.402 RESID 108 (T): C 173.286 173.286 173.931 -0.645 RESID 108 (T): CA 60.644 60.644 61.683 -1.039 RESID 108 (T): CB 68.841 68.841 69.807 -0.966 RESID 108 (T): H 7.078 7.078 7.699 -0.621 RESID 109 (S): N 112.545 112.545 116.818 -4.273 RESID 109 (S): C 174.072 174.072 173.791 0.281 RESID 109 (S): CA 53.759 53.759 56.838 -3.079 RESID 109 (S): CB 65.925 65.925 66.058 -0.133 RESID 109 (S): H 7.063 7.063 7.553 -0.490 RESID 110 (T): N 113.000 113.000 111.381 1.619 RESID 110 (T): C 175.876 175.876 175.659 0.217 RESID 110 (T): CA 59.109 59.109 59.691 -0.582 RESID 110 (T): CB 70.769 70.769 71.541 -0.772 RESID 110 (T): H 8.787 8.787 7.914 0.873 RESID 111 (L): N 122.955 122.955 123.506 -0.551 RESID 111 (L): C 178.190 178.190 178.613 -0.423 RESID 111 (L): CA 57.509 57.509 58.386 -0.877 RESID 111 (L): CB 39.984 39.984 41.071 -1.087 RESID 111 (L): H 8.744 8.744 8.896 -0.152 RESID 112 (Q): N 116.038 116.038 116.843 -0.805 RESID 112 (Q): C 179.694 179.694 178.536 1.158 RESID 112 (Q): CA 59.104 59.104 59.141 -0.037 RESID 112 (Q): CB 26.831 26.831 27.489 -0.658 RESID 112 (Q): H 8.087 8.087 8.576 -0.489 RESID 113 (E): N 121.141 121.141 119.542 1.599 RESID 113 (E): C 177.739 177.739 179.071 -1.332 RESID 113 (E): CA 58.363 58.363 58.664 -0.301 RESID 113 (E): CB 28.268 28.268 28.590 -0.322 RESID 113 (E): H 7.597 7.597 7.703 -0.106 RESID 114 (Q): N 118.191 118.191 119.817 -1.626 RESID 114 (Q): C 178.242 178.242 178.660 -0.418 RESID 114 (Q): CA 59.584 59.584 59.447 0.137 RESID 114 (Q): CB 26.944 26.944 28.937 -1.993 RESID 114 (Q): H 7.939 7.939 8.161 -0.222 RESID 115 (I): N 118.450 118.450 120.027 -1.577 RESID 115 (I): C 179.560 179.560 178.163 1.397 RESID 115 (I): CA 65.128 65.128 64.969 0.159 RESID 115 (I): CB 37.374 37.374 37.740 -0.366 RESID 115 (I): H 8.568 8.568 8.641 -0.073 RESID 116 (G): N 111.333 111.333 108.035 3.298 RESID 116 (G): C 176.068 176.068 176.573 -0.505 RESID 116 (G): CA 46.753 46.753 46.895 -0.142 RESID 116 (G): H 8.096 8.096 8.211 -0.115 RESID 117 (W): N 121.898 121.898 123.045 -1.147 RESID 117 (W): C 178.922 178.922 178.374 0.548 RESID 117 (W): CA 61.621 61.621 59.506 2.115 RESID 117 (W): CB 26.857 26.857 29.166 -2.308 RESID 117 (W): H 8.209 8.209 8.056 0.153 RESID 118 (M): N 116.542 116.542 117.847 -1.305 RESID 118 (M): C 177.388 177.388 177.363 0.025 RESID 118 (M): CA 59.236 59.236 57.855 1.381 RESID 118 (M): CB 33.926 33.926 32.607 1.319 RESID 118 (M): H 8.444 8.444 8.382 0.062 RESID 119 (T): N 105.059 105.059 108.931 -3.872 RESID 119 (T): C 173.698 173.698 174.561 -0.863 RESID 119 (T): CA 60.733 60.733 61.728 -0.995 RESID 119 (T): CB 69.513 69.513 69.384 0.129 RESID 119 (T): H 7.846 7.846 7.811 0.035 RESID 120 (H): N 123.771 123.771 124.332 -0.561 RESID 120 (H): CA 56.833 56.833 57.066 -0.232 RESID 120 (H): CB 28.064 28.064 30.908 -2.844 RESID 120 (H): H 7.164 7.164 7.758 -0.594 RESID 121 (N): N 119.903 119.903 120.062 -0.159 RESID 121 (N): C 172.676 172.676 173.279 -0.603 RESID 121 (N): CA 48.856 48.856 51.139 -2.284 RESID 121 (N): CB 39.097 39.097 38.280 0.817 RESID 121 (N): H 7.343 7.343 7.306 0.037 RESID 123 (P): C 177.534 177.534 176.380 1.154 RESID 123 (P): CA 63.741 63.741 62.846 0.895 RESID 123 (P): CB 31.775 31.775 32.156 -0.381 RESID 124 (I): N 122.849 122.849 122.002 0.847 RESID 124 (I): C 176.283 176.283 174.833 1.450 RESID 124 (I): CA 58.730 58.730 57.219 1.511 RESID 124 (I): CB 37.233 37.233 37.934 -0.701 RESID 124 (I): H 8.169 8.169 8.660 -0.491 RESID 125 (P): C 176.868 176.868 178.013 -1.145 RESID 125 (P): CA 62.385 62.385 62.189 0.196 RESID 125 (P): CB 27.782 27.782 29.505 -1.723 RESID 126 (V): N 116.294 116.294 116.968 -0.674 RESID 126 (V): C 176.590 176.590 177.014 -0.424 RESID 126 (V): CA 65.363 65.363 65.682 -0.319 RESID 126 (V): CB 29.835 29.835 30.909 -1.074 RESID 126 (V): H 8.970 8.970 8.075 0.895 RESID 127 (G): N 106.447 106.447 108.481 -2.034 RESID 127 (G): C 174.703 174.703 175.599 -0.896 RESID 127 (G): CA 46.749 46.749 47.405 -0.656 RESID 127 (G): H 7.652 7.652 8.609 -0.957 RESID 128 (E): N 121.623 121.623 122.085 -0.462 RESID 128 (E): C 179.564 179.564 179.003 0.561 RESID 128 (E): CA 57.803 57.803 59.730 -1.927 RESID 128 (E): CB 28.431 28.431 29.166 -0.735 RESID 128 (E): H 7.487 7.487 7.573 -0.086 RESID 129 (I): N 121.512 121.512 120.552 0.960 RESID 129 (I): C 176.160 176.160 177.162 -1.002 RESID 129 (I): CA 64.812 64.812 64.931 -0.119 RESID 129 (I): CB 37.048 37.048 37.523 -0.474 RESID 129 (I): H 7.989 7.989 7.950 0.039 RESID 130 (Y): N 117.173 117.173 119.457 -2.284 RESID 130 (Y): C 178.253 178.253 177.071 1.182 RESID 130 (Y): CA 55.781 55.781 59.800 -4.019 RESID 130 (Y): CB 35.821 35.821 37.771 -1.950 RESID 130 (Y): H 7.165 7.165 7.617 -0.452 RESID 131 (K): N 116.783 116.783 119.513 -2.730 RESID 131 (K): C 177.704 177.704 178.578 -0.874 RESID 131 (K): CA 59.987 59.987 59.727 0.260 RESID 131 (K): CB 31.065 31.065 32.116 -1.051 RESID 131 (K): H 7.893 7.893 7.791 0.102 RESID 132 (R): N 118.109 118.109 119.629 -1.520 RESID 132 (R): C 179.163 179.163 178.238 0.925 RESID 132 (R): CA 59.443 59.443 59.809 -0.366 RESID 132 (R): CB 28.311 28.311 29.976 -1.665 RESID 132 (R): H 7.444 7.444 7.835 -0.391 RESID 133 (W): N 122.208 122.208 118.782 3.426 RESID 133 (W): C 178.412 178.412 179.033 -0.621 RESID 133 (W): CA 57.982 57.982 58.854 -0.872 RESID 133 (W): CB 28.473 28.473 28.566 -0.093 RESID 133 (W): H 7.848 7.848 7.551 0.297 RESID 134 (I): N 119.377 119.377 120.220 -0.843 RESID 134 (I): C 178.229 178.229 178.384 -0.155 RESID 134 (I): CA 64.967 64.967 65.665 -0.698 RESID 134 (I): CB 36.899 36.899 37.646 -0.747 RESID 134 (I): H 8.366 8.366 7.969 0.397 RESID 135 (I): N 121.583 121.583 119.934 1.649 RESID 135 (I): C 178.458 178.458 177.920 0.538 RESID 135 (I): CA 65.759 65.759 65.553 0.206 RESID 135 (I): CB 36.560 36.560 37.708 -1.148 RESID 135 (I): H 8.721 8.721 8.135 0.586 RESID 136 (L): N 122.910 122.910 121.229 1.681 RESID 136 (L): C 180.667 180.667 178.828 1.839 RESID 136 (L): CA 58.390 58.390 57.941 0.450 RESID 136 (L): CB 40.278 40.278 41.750 -1.472 RESID 136 (L): H 8.195 8.195 8.238 -0.043 RESID 137 (G): N 108.295 108.295 107.199 1.096 RESID 137 (G): C 175.559 175.559 176.056 -0.497 RESID 137 (G): CA 47.061 47.061 47.248 -0.188 RESID 137 (G): H 8.105 8.105 8.036 0.069 RESID 138 (L): N 123.082 123.082 122.670 0.412 RESID 138 (L): C 178.850 178.850 178.966 -0.116 RESID 138 (L): CA 57.568 57.568 57.626 -0.057 RESID 138 (L): CB 40.986 40.986 41.504 -0.518 RESID 138 (L): H 9.333 9.333 8.284 1.049 RESID 139 (N): N 117.938 117.938 117.968 -0.030 RESID 139 (N): C 177.742 177.742 177.821 -0.079 RESID 139 (N): CA 56.583 56.583 56.876 -0.293 RESID 139 (N): CB 38.574 38.574 38.194 0.380 RESID 139 (N): H 8.607 8.607 8.367 0.240 RESID 140 (K): N 119.634 119.634 120.797 -1.163 RESID 140 (K): C 178.941 178.941 178.932 0.009 RESID 140 (K): CA 59.532 59.532 58.441 1.091 RESID 140 (K): CB 31.590 31.590 32.139 -0.549 RESID 140 (K): H 7.489 7.489 7.568 -0.079 RESID 141 (I): N 120.495 120.495 120.296 0.199 RESID 141 (I): C 178.242 178.242 178.354 -0.112 RESID 141 (I): CA 64.715 64.715 65.357 -0.642 RESID 141 (I): CB 37.361 37.361 38.221 -0.860 RESID 141 (I): H 7.820 7.820 8.052 -0.232 RESID 142 (V): N 118.963 118.963 118.540 0.423 RESID 142 (V): C 178.837 178.837 177.977 0.860 RESID 142 (V): CA 65.102 65.102 65.891 -0.789 RESID 142 (V): CB 30.802 30.802 31.077 -0.275 RESID 142 (V): H 8.420 8.420 8.228 0.192 RESID 143 (R): N 118.110 118.110 117.722 0.388 RESID 143 (R): C 177.905 177.905 178.468 -0.563 RESID 143 (R): CA 58.020 58.020 58.233 -0.212 RESID 143 (R): CB 29.103 29.103 30.058 -0.955 RESID 143 (R): H 7.513 7.513 8.000 -0.487 RESID 144 (M): N 118.063 118.063 116.917 1.146 RESID 144 (M): CA 57.002 57.002 55.656 1.347 RESID 144 (M): CB 31.937 31.937 32.574 -0.637 RESID 144 (M): H 7.708 7.708 7.539 0.169 RESID 150 (I): C 175.950 175.950 175.871 0.079 RESID 150 (I): CA 54.937 54.937 61.644 -6.707 RESID 151 (L): N 121.739 121.739 122.455 -0.716 RESID 151 (L): C 179.081 179.081 176.466 2.615 RESID 151 (L): CA 57.887 57.887 57.527 0.360 RESID 151 (L): CB 40.276 40.276 41.666 -1.390 RESID 151 (L): H 8.088 8.088 8.200 -0.112 RESID 152 (D): N 116.919 116.919 113.685 3.234 RESID 152 (D): CA 54.733 54.733 53.109 1.624 RESID 152 (D): CB 37.577 37.577 40.399 -2.822 RESID 152 (D): H 8.280 8.280 8.154 0.126 RESID 154 (R): C 175.767 175.767 175.178 0.589 RESID 154 (R): CA 53.765 53.765 53.906 -0.141 RESID 154 (R): CB 31.828 31.828 32.643 -0.815 RESID 155 (Q): N 127.597 127.597 124.818 2.779 RESID 155 (Q): C 177.138 177.138 175.430 1.708 RESID 155 (Q): CA 55.402 55.402 55.898 -0.496 RESID 155 (Q): CB 26.369 26.369 29.362 -2.993 RESID 155 (Q): H 7.702 7.702 7.780 -0.078 RESID 156 (G): N 116.971 116.971 112.751 4.220 RESID 156 (G): C 173.487 173.487 175.040 -1.553 RESID 156 (G): CA 44.620 44.620 43.057 1.563 RESID 156 (G): H 9.766 9.766 8.509 1.257 RESID 157 (P): C 177.024 177.024 176.837 0.187 RESID 157 (P): CA 65.236 65.236 64.657 0.579 RESID 158 (K): N 115.398 115.398 114.289 1.109 RESID 158 (K): C 175.647 175.647 175.951 -0.304 RESID 158 (K): CA 53.552 53.552 54.815 -1.263 RESID 158 (K): CB 31.288 31.288 32.157 -0.869 RESID 158 (K): H 8.449 8.449 8.024 0.425 RESID 159 (E): N 126.015 126.015 122.750 3.265 RESID 159 (E): C 174.613 174.613 174.857 -0.244 RESID 159 (E): CA 53.094 53.094 53.861 -0.767 RESID 159 (E): CB 30.960 30.960 29.770 1.190 RESID 159 (E): H 6.965 6.965 7.603 -0.638 RESID 160 (P): C 177.549 177.549 177.237 0.312 RESID 160 (P): CA 62.981 62.981 63.267 -0.287 RESID 160 (P): CB 31.569 31.569 32.195 -0.626 RESID 161 (F): N 128.330 128.330 124.815 3.515 RESID 161 (F): C 176.802 176.802 177.148 -0.346 RESID 161 (F): CA 62.509 62.509 62.241 0.268 RESID 161 (F): CB 38.425 38.425 39.672 -1.247 RESID 161 (F): H 9.365 9.365 9.166 0.199 RESID 162 (R): N 115.935 115.935 117.627 -1.692 RESID 162 (R): C 177.306 177.306 177.703 -0.397 RESID 162 (R): CA 59.309 59.309 59.487 -0.179 RESID 162 (R): CB 28.973 28.973 29.596 -0.623 RESID 162 (R): H 8.955 8.955 8.298 0.657 RESID 163 (D): N 119.341 119.341 119.682 -0.341 RESID 163 (D): C 178.200 178.200 177.830 0.370 RESID 163 (D): CA 56.673 56.673 56.614 0.059 RESID 163 (D): CB 39.404 39.404 40.797 -1.393 RESID 163 (D): H 6.915 6.915 7.703 -0.788 RESID 164 (Y): N 124.517 124.517 121.387 3.130 RESID 164 (Y): C 176.010 176.010 177.158 -1.148 RESID 164 (Y): CA 59.022 59.022 61.037 -2.015 RESID 164 (Y): CB 37.334 37.334 38.273 -0.939 RESID 164 (Y): H 7.449 7.449 7.614 -0.165 RESID 165 (V): N 120.308 120.308 118.528 1.780 RESID 165 (V): C 177.809 177.809 177.963 -0.154 RESID 165 (V): CA 66.119 66.119 66.895 -0.776 RESID 165 (V): CB 30.516 30.516 30.481 0.035 RESID 165 (V): H 8.233 8.233 7.945 0.288 RESID 166 (D): N 118.556 118.556 119.728 -1.172 RESID 166 (D): C 178.967 178.967 178.464 0.503 RESID 166 (D): CA 57.397 57.397 57.560 -0.164 RESID 166 (D): CB 40.402 40.402 40.893 -0.491 RESID 166 (D): H 7.477 7.477 7.850 -0.373 RESID 167 (R): N 119.305 119.305 119.550 -0.245 RESID 167 (R): C 179.130 179.130 178.634 0.496 RESID 167 (R): CA 59.632 59.632 58.759 0.873 RESID 167 (R): CB 29.301 29.301 29.794 -0.493 RESID 167 (R): H 7.763 7.763 7.886 -0.123 RESID 168 (F): N 124.615 124.615 121.827 2.788 RESID 168 (F): CA 61.879 61.879 61.408 0.471 RESID 168 (F): H 8.964 8.964 8.567 0.397 RESID 193 (N): C 175.073 175.073 173.961 1.112 RESID 193 (N): CA 52.412 52.412 52.490 -0.078 RESID 193 (N): CB 37.527 37.527 39.629 -2.102 RESID 194 (A): N 124.930 124.930 122.100 2.830 RESID 194 (A): C 175.707 175.707 175.776 -0.069 RESID 194 (A): CA 51.299 51.299 52.055 -0.756 RESID 194 (A): CB 17.885 17.885 19.906 -2.021 RESID 194 (A): H 7.170 7.170 7.495 -0.325 RESID 195 (N): N 119.594 119.594 117.454 2.140 RESID 195 (N): C 172.979 172.979 175.341 -2.362 RESID 195 (N): CA 50.967 50.967 52.015 -1.048 RESID 195 (N): CB 34.808 34.808 37.974 -3.166 RESID 195 (N): H 8.983 8.983 8.271 0.712 RESID 196 (P): C 178.957 178.957 178.182 0.775 RESID 196 (P): CA 66.313 66.313 66.038 0.275 RESID 196 (P): CB 31.188 31.188 31.797 -0.609 RESID 197 (D): N 115.874 115.874 116.645 -0.771 RESID 197 (D): C 179.114 179.114 178.100 1.014 RESID 197 (D): CA 56.882 56.882 56.571 0.311 RESID 197 (D): CB 40.320 40.320 40.695 -0.375 RESID 197 (D): H 7.625 7.625 9.312 -1.687 RESID 198 (C): N 116.924 116.924 119.595 -2.671 RESID 198 (C): C 176.465 176.465 175.971 0.494 RESID 198 (C): CA 63.169 63.169 61.195 1.974 RESID 198 (C): CB 27.167 27.167 27.671 -0.504 RESID 198 (C): H 8.464 8.464 7.871 0.593 RESID 199 (K): N 122.133 122.133 120.950 1.183 RESID 199 (K): C 178.115 178.115 178.446 -0.331 RESID 199 (K): CA 60.964 60.964 60.285 0.679 RESID 199 (K): CB 31.361 31.361 32.182 -0.821 RESID 199 (K): H 9.412 9.412 8.493 0.919 RESID 200 (T): N 113.262 113.262 115.019 -1.757 RESID 200 (T): C 176.415 176.415 176.373 0.042 RESID 200 (T): CA 66.219 66.219 66.401 -0.182 RESID 200 (T): CB 68.297 68.297 68.395 -0.098 RESID 200 (T): H 7.494 7.494 7.638 -0.144 RESID 201 (I): N 122.732 122.732 120.120 2.612 RESID 201 (I): C 178.415 178.415 178.210 0.205 RESID 201 (I): CA 63.967 63.967 62.940 1.027 RESID 201 (I): CB 37.242 37.242 37.150 0.092 RESID 201 (I): H 6.728 6.728 7.148 -0.420 RESID 202 (L): N 119.251 119.251 120.822 -1.571 RESID 202 (L): C 180.658 180.658 179.214 1.444 RESID 202 (L): CA 57.064 57.064 57.869 -0.805 RESID 202 (L): CB 40.987 40.987 41.339 -0.352 RESID 202 (L): H 8.385 8.385 8.546 -0.161 RESID 203 (K): N 119.240 119.240 118.418 0.822 RESID 203 (K): C 178.347 178.347 177.111 1.236 RESID 203 (K): CA 58.297 58.297 57.912 0.385 RESID 203 (K): CB 30.704 30.704 32.572 -1.868 RESID 203 (K): H 8.395 8.395 8.449 -0.054 RESID 204 (A): N 120.584 120.584 121.019 -0.435 RESID 204 (A): C 178.811 178.811 177.603 1.208 RESID 204 (A): CA 52.939 52.939 51.772 1.167 RESID 204 (A): CB 17.462 17.462 19.320 -1.858 RESID 204 (A): H 7.115 7.115 7.418 -0.303 RESID 205 (L): N 118.684 118.684 120.261 -1.577 RESID 205 (L): C 178.468 178.468 177.482 0.986 RESID 205 (L): CA 55.890 55.890 54.115 1.775 RESID 205 (L): CB 41.404 41.404 42.807 -1.403 RESID 205 (L): H 7.352 7.352 7.187 0.165 RESID 206 (G): N 104.984 104.984 107.553 -2.569 RESID 206 (G): C 171.732 171.732 174.628 -2.896 RESID 206 (G): CA 43.912 43.912 44.376 -0.464 RESID 206 (G): H 7.381 7.381 8.369 -0.988 RESID 207 (P): C 178.227 178.227 177.634 0.593 RESID 207 (P): CA 63.017 63.017 63.814 -0.797 RESID 207 (P): CB 30.945 30.945 32.038 -1.093 RESID 208 (G): N 110.320 110.320 106.458 3.862 RESID 208 (G): C 174.622 174.622 173.517 1.105 RESID 208 (G): CA 44.911 44.911 44.413 0.499 RESID 208 (G): H 8.686 8.686 8.287 0.399 RESID 209 (A): N 123.707 123.707 125.521 -1.814 RESID 209 (A): C 177.737 177.737 177.472 0.265 RESID 209 (A): CA 52.003 52.003 52.336 -0.333 RESID 209 (A): CB 18.744 18.744 19.505 -0.761 RESID 209 (A): H 7.150 7.150 7.795 -0.645 RESID 210 (T): N 113.619 113.619 114.059 -0.440 RESID 210 (T): C 175.876 175.876 176.286 -0.410 RESID 210 (T): CA 60.024 60.024 60.931 -0.908 RESID 210 (T): CB 70.901 70.901 70.504 0.397 RESID 210 (T): H 8.527 8.527 7.663 0.864 RESID 211 (L): N 122.955 122.955 123.904 -0.949 RESID 211 (L): C 179.156 179.156 179.070 0.086 RESID 211 (L): CA 57.708 57.708 59.085 -1.377 RESID 211 (L): CB 40.105 40.105 41.466 -1.361 RESID 211 (L): H 8.744 8.744 8.633 0.111 RESID 212 (E): N 117.895 117.895 118.796 -0.901 RESID 212 (E): C 179.562 179.562 178.957 0.605 RESID 212 (E): CA 59.890 59.890 59.848 0.042 RESID 212 (E): CB 28.175 28.175 29.174 -0.999 RESID 212 (E): H 8.475 8.475 8.863 -0.388 RESID 213 (E): N 120.952 120.952 119.679 1.273 RESID 213 (E): C 180.145 180.145 179.212 0.933 RESID 213 (E): CA 58.972 58.972 59.109 -0.137 RESID 213 (E): CB 28.702 28.702 29.527 -0.825 RESID 213 (E): H 7.697 7.697 7.604 0.093 RESID 214 (M): N 120.336 120.336 118.888 1.448 RESID 214 (M): C 177.479 177.479 178.620 -1.141 RESID 214 (M): CA 59.799 59.799 59.946 -0.147 RESID 214 (M): CB 32.189 32.189 32.730 -0.541 RESID 214 (M): H 8.425 8.425 8.349 0.076 RESID 215 (M): N 117.288 117.288 117.675 -0.387 RESID 215 (M): C 179.727 179.727 178.625 1.102 RESID 215 (M): CA 58.940 58.940 59.777 -0.837 RESID 215 (M): CB 31.779 31.779 32.405 -0.626 RESID 215 (M): H 8.724 8.724 8.478 0.246 RESID 216 (T): N 117.071 117.071 116.035 1.036 RESID 216 (T): C 176.723 176.723 177.192 -0.469 RESID 216 (T): CA 66.075 66.075 66.561 -0.486 RESID 216 (T): CB 68.086 68.086 68.504 -0.418 RESID 216 (T): H 8.249 8.249 7.943 0.306 RESID 217 (A): N 123.326 123.326 124.565 -1.239 RESID 217 (A): C 179.598 179.598 178.570 1.028 RESID 217 (A): CA 54.428 54.428 54.517 -0.089 RESID 217 (A): CB 18.026 18.026 18.487 -0.461 RESID 217 (A): H 7.888 7.888 8.175 -0.287 RESID 218 (C): N 111.345 111.345 116.245 -4.900 RESID 218 (C): C 175.569 175.569 173.935 1.634 RESID 218 (C): CA 59.945 59.945 58.275 1.671 RESID 218 (C): CB 27.627 27.627 27.555 0.072 RESID 218 (C): H 7.323 7.323 7.731 -0.408 RESID 219 (Q): N 122.489 122.489 121.669 0.820 RESID 219 (Q): C 176.515 176.515 176.394 0.121 RESID 219 (Q): CA 57.867 57.867 57.283 0.584 RESID 219 (Q): CB 27.685 27.685 28.904 -1.219 RESID 219 (Q): H 7.449 7.449 7.403 0.046 RESID 220 (G): N 109.961 109.961 114.194 -4.233 RESID 220 (G): C 174.537 174.537 174.076 0.461 RESID 220 (G): CA 44.908 44.908 45.455 -0.547 RESID 220 (G): H 8.537 8.537 8.717 -0.180 N HA C CA CB H RESID 3 (V): -0.768 ----- -0.768 -1.446 -2.198 -0.192 RESID 4 (Q): 1.223 ----- 1.316 0.154 -0.058 -0.161 RESID 5 (N): 3.469 ----- -0.121 -2.716 -1.623 0.153 RESID 6 (L): -5.178 ----- 0.819 -0.171 -1.681 -0.542 RESID 7 (Q): -1.438 ----- 0.200 0.397 -0.923 -0.772 RESID 8 (G): 2.134 ----- 0.212 -0.143 ----- 0.465 RESID 9 (Q): 1.160 ----- -0.375 -1.297 -0.480 -0.170 RESID 10 (M): -1.368 ----- -0.733 0.361 -0.360 -0.196 RESID 11 (V): 2.154 ----- 0.233 0.295 -0.483 0.091 RESID 12 (H): 2.933 ----- ----- 2.335 1.850 0.764 RESID 13 (Q): 1.503 ----- -0.667 -0.794 0.826 -0.231 RESID 14 (A): -3.328 ----- 0.055 -0.592 -1.545 -0.137 RESID 15 (I): -0.615 ----- -1.476 -0.381 -0.486 -0.249 RESID 16 (S): 1.183 ----- -0.147 -2.157 -0.338 0.155 RESID 17 (P): ----- ----- 0.747 -0.297 -0.657 ----- RESID 18 (R): 0.188 ----- 1.161 -0.707 -0.243 -0.843 RESID 19 (T): 4.852 ----- -0.929 0.539 -0.870 0.298 RESID 20 (L): -0.945 ----- -0.874 -0.030 -1.168 -0.548 RESID 21 (N): -1.031 ----- 0.166 -0.575 -0.770 0.195 RESID 22 (A): -0.911 ----- ----- -0.646 -0.682 -0.291 RESID 23 (W): ----- ----- -2.191 -2.055 ----- ----- RESID 24 (V): 0.061 ----- 0.440 -0.021 -0.528 0.101 RESID 25 (K): -3.105 ----- 0.272 -1.279 -1.503 0.136 RESID 26 (V): ----- ----- -0.596 -0.984 ----- ----- RESID 27 (V): 1.651 ----- 1.404 -0.577 ----- -0.065 RESID 28 (E): 2.086 ----- -0.849 -0.290 -0.368 0.599 RESID 29 (E): -2.565 ----- -0.251 0.082 -0.260 -0.048 RESID 30 (K): -4.197 ----- 0.941 0.950 1.386 0.008 RESID 31 (A): 0.200 ----- -2.691 -1.773 -1.922 0.504 RESID 32 (F): -2.997 ----- -0.046 1.713 -1.468 -0.924 RESID 33 (S): -3.379 ----- -1.316 -0.100 -1.405 -0.382 RESID 34 (P): ----- ----- 0.555 0.495 -0.889 ----- RESID 35 (E): -2.348 ----- -1.108 -0.508 -0.558 0.795 RESID 36 (V): -1.762 ----- -0.956 -1.401 -1.051 0.310 RESID 37 (I): -0.144 ----- 0.316 0.453 -1.021 -0.086 RESID 38 (P): ----- ----- 1.313 -1.076 -1.705 ----- RESID 39 (M): -0.524 ----- -1.198 0.234 -0.604 -0.553 RESID 40 (F): -0.779 ----- 1.408 -0.098 -0.929 -0.205 RESID 41 (S): -0.330 ----- -0.588 -0.218 ----- 0.317 RESID 42 (A): -1.893 ----- 0.479 -0.505 -1.036 0.119 RESID 43 (L): ----- ----- -1.764 -1.263 ----- ----- RESID 44 (S): -2.939 ----- 0.991 -0.765 0.198 -0.441 RESID 45 (E): 4.032 ----- 0.843 0.553 -0.551 -0.086 RESID 46 (G): 5.074 ----- -0.066 0.299 ----- 0.562 RESID 47 (A): -4.496 ----- 1.397 0.643 -0.223 -0.037 RESID 48 (T): -6.818 ----- 0.120 -0.698 0.646 0.606 RESID 49 (P): ----- ----- -1.530 0.525 -1.941 ----- RESID 50 (Q): -0.949 ----- 0.904 0.677 -0.280 -0.047 RESID 51 (D): 0.455 ----- -0.789 0.031 0.156 0.306 RESID 52 (L): 0.722 ----- -0.118 -0.596 -2.444 -0.224 RESID 53 (N): 0.453 ----- 0.537 -0.539 -1.738 0.188 RESID 54 (T): 1.740 ----- 0.611 -0.033 -1.023 0.325 RESID 55 (M): 0.197 ----- -0.011 1.803 0.175 -0.063 RESID 56 (L): 0.227 ----- -0.205 0.298 -1.141 0.428 RESID 57 (N): -1.502 ----- -0.922 -1.520 -1.022 -0.257 RESID 58 (T): -3.387 ----- -0.936 -1.640 -0.028 -0.305 RESID 59 (V): 5.935 ----- -0.581 2.229 -1.123 -0.212 RESID 60 (G): 2.542 ----- -0.854 -2.387 ----- 0.630 RESID 61 (G): 0.424 ----- -1.465 -1.071 ----- -0.178 RESID 62 (H): -3.520 ----- ----- -0.391 0.632 0.513 RESID 63 (Q): -4.667 ----- 1.571 0.840 -1.245 0.278 RESID 64 (A): -1.322 ----- 1.228 0.054 -1.123 0.047 RESID 65 (A): 0.485 ----- -0.128 -0.497 -0.850 0.018 RESID 66 (M): -2.943 ----- 1.016 -2.131 -2.354 -0.216 RESID 67 (Q): 2.482 ----- -0.315 -0.594 -1.676 -0.081 RESID 68 (M): 0.384 ----- 0.949 -1.017 -0.847 -0.181 RESID 69 (L): 2.904 ----- -0.703 0.751 -0.768 -0.104 RESID 70 (K): -0.681 ----- 0.113 -0.968 -1.514 -0.097 RESID 71 (E): 1.496 ----- 0.158 -0.295 -0.691 0.132 RESID 72 (T): 3.506 ----- -0.672 0.608 -0.514 -0.013 RESID 73 (I): -0.726 ----- -1.043 0.129 -0.772 -0.304 RESID 74 (N): -0.800 ----- 1.225 -0.902 -1.353 -0.342 RESID 75 (E): 1.448 ----- 0.885 -0.104 -0.761 0.071 RESID 76 (E): 1.762 ----- 1.043 -0.805 -2.599 0.020 RESID 77 (A): 3.233 ----- -0.655 -0.502 -1.386 0.353 RESID 78 (A): -0.584 ----- 1.664 -0.707 -1.469 -0.193 RESID 79 (E): 2.877 ----- -0.090 -0.473 -1.242 0.067 RESID 80 (W): -0.835 ----- 1.495 0.856 -0.824 -0.318 RESID 81 (D): 1.160 ----- 0.548 -0.098 -1.866 0.020 RESID 82 (R): 2.055 ----- 0.080 0.050 -0.646 0.409 RESID 83 (L): 0.165 ----- -0.398 -1.791 -0.965 -0.206 RESID 84 (H): 1.923 ----- ----- -0.006 -2.237 -0.306 RESID 85 (P): ----- ----- 0.836 0.378 -1.268 ----- RESID 86 (V): 0.210 ----- 1.268 -1.167 -0.289 0.031 RESID 87 (H): -0.576 ----- ----- 0.033 -1.399 0.352 RESID 88 (A): -1.010 ----- -0.374 -0.739 -1.167 -0.031 RESID 89 (G): 0.639 ----- -1.761 -0.351 ----- -0.216 RESID 90 (P): ----- ----- 0.979 0.099 -1.077 ----- RESID 91 (I): 0.083 ----- -0.290 -0.009 -0.185 0.048 RESID 92 (A): 0.236 ----- -1.867 -0.846 -1.485 -0.089 RESID 93 (P): ----- ----- 1.093 -0.976 -1.248 ----- RESID 94 (G): 8.219 ----- 0.292 0.121 ----- 0.574 RESID 95 (Q): 1.514 ----- 0.229 -0.319 -1.664 0.040 RESID 96 (M): 1.949 ----- 0.601 -0.174 -1.329 0.095 RESID 97 (R): -3.441 ----- -0.741 -1.856 -2.194 0.134 RESID 98 (E): -1.813 ----- -0.425 -1.414 -0.990 -0.120 RESID 99 (P): ----- ----- 1.207 0.126 ----- ----- RESID 100 (R): 1.345 ----- 0.141 -2.098 -3.007 1.063 RESID 101 (G): 8.528 ----- 0.120 0.340 ----- 2.321 RESID 102 (S): -0.135 ----- 0.766 -0.062 -0.888 0.788 RESID 103 (D): -0.366 ----- 1.703 -0.803 0.303 -0.034 RESID 104 (I): 7.054 ----- -3.802 1.248 -1.710 -0.091 RESID 105 (A): -5.656 ----- -0.319 -1.469 -1.542 -0.641 RESID 106 (G): -4.062 ----- -1.664 -1.029 ----- -0.418 RESID 107 (T): 1.313 ----- 0.983 -0.605 -0.844 0.345 RESID 108 (T): -6.402 ----- -0.645 -1.039 -0.966 -0.621 RESID 109 (S): -4.273 ----- 0.281 -3.079 -0.133 -0.490 RESID 110 (T): 1.619 ----- 0.217 -0.582 -0.772 0.873 RESID 111 (L): -0.551 ----- -0.423 -0.877 -1.087 -0.152 RESID 112 (Q): -0.805 ----- 1.158 -0.037 -0.658 -0.489 RESID 113 (E): 1.599 ----- -1.332 -0.301 -0.322 -0.106 RESID 114 (Q): -1.626 ----- -0.418 0.137 -1.993 -0.222 RESID 115 (I): -1.577 ----- 1.397 0.159 -0.366 -0.073 RESID 116 (G): 3.298 ----- -0.505 -0.142 ----- -0.115 RESID 117 (W): -1.147 ----- 0.548 2.115 -2.308 0.153 RESID 118 (M): -1.305 ----- 0.025 1.381 1.319 0.062 RESID 119 (T): -3.872 ----- -0.863 -0.995 0.129 0.035 RESID 120 (H): -0.561 ----- ----- -0.232 -2.844 -0.594 RESID 121 (N): -0.159 ----- -0.603 -2.284 0.817 0.037 RESID 123 (P): ----- ----- 1.154 0.895 -0.381 ----- RESID 124 (I): 0.847 ----- 1.450 1.511 -0.701 -0.491 RESID 125 (P): ----- ----- -1.145 0.196 -1.723 ----- RESID 126 (V): -0.674 ----- -0.424 -0.319 -1.074 0.895 RESID 127 (G): -2.034 ----- -0.896 -0.656 ----- -0.957 RESID 128 (E): -0.462 ----- 0.561 -1.927 -0.735 -0.086 RESID 129 (I): 0.960 ----- -1.002 -0.119 -0.474 0.039 RESID 130 (Y): -2.284 ----- 1.182 -4.019 -1.950 -0.452 RESID 131 (K): -2.730 ----- -0.874 0.260 -1.051 0.102 RESID 132 (R): -1.520 ----- 0.925 -0.366 -1.665 -0.391 RESID 133 (W): 3.426 ----- -0.621 -0.872 -0.093 0.297 RESID 134 (I): -0.843 ----- -0.155 -0.698 -0.747 0.397 RESID 135 (I): 1.649 ----- 0.538 0.206 -1.148 0.586 RESID 136 (L): 1.681 ----- 1.839 0.450 -1.472 -0.043 RESID 137 (G): 1.096 ----- -0.497 -0.188 ----- 0.069 RESID 138 (L): 0.412 ----- -0.116 -0.057 -0.518 1.049 RESID 139 (N): -0.030 ----- -0.079 -0.293 0.380 0.240 RESID 140 (K): -1.163 ----- 0.009 1.091 -0.549 -0.079 RESID 141 (I): 0.199 ----- -0.112 -0.642 -0.860 -0.232 RESID 142 (V): 0.423 ----- 0.860 -0.789 -0.275 0.192 RESID 143 (R): 0.388 ----- -0.563 -0.212 -0.955 -0.487 RESID 144 (M): 1.146 ----- ----- 1.347 -0.637 0.169 RESID 150 (I): ----- ----- 0.079 -6.707 ----- ----- RESID 151 (L): -0.716 ----- 2.615 0.360 -1.390 -0.112 RESID 152 (D): 3.234 ----- ----- 1.624 -2.822 0.126 RESID 154 (R): ----- ----- 0.589 -0.141 -0.815 ----- RESID 155 (Q): 2.779 ----- 1.708 -0.496 -2.993 -0.078 RESID 156 (G): 4.220 ----- -1.553 1.563 ----- 1.257 RESID 157 (P): ----- ----- 0.187 0.579 ----- ----- RESID 158 (K): 1.109 ----- -0.304 -1.263 -0.869 0.425 RESID 159 (E): 3.265 ----- -0.244 -0.767 1.190 -0.638 RESID 160 (P): ----- ----- 0.312 -0.287 -0.626 ----- RESID 161 (F): 3.515 ----- -0.346 0.268 -1.247 0.199 RESID 162 (R): -1.692 ----- -0.397 -0.179 -0.623 0.657 RESID 163 (D): -0.341 ----- 0.370 0.059 -1.393 -0.788 RESID 164 (Y): 3.130 ----- -1.148 -2.015 -0.939 -0.165 RESID 165 (V): 1.780 ----- -0.154 -0.776 0.035 0.288 RESID 166 (D): -1.172 ----- 0.503 -0.164 -0.491 -0.373 RESID 167 (R): -0.245 ----- 0.496 0.873 -0.493 -0.123 RESID 168 (F): 2.788 ----- ----- 0.471 ----- 0.397 RESID 193 (N): ----- ----- 1.112 -0.078 -2.102 ----- RESID 194 (A): 2.830 ----- -0.069 -0.756 -2.021 -0.325 RESID 195 (N): 2.140 ----- -2.362 -1.048 -3.166 0.712 RESID 196 (P): ----- ----- 0.775 0.275 -0.609 ----- RESID 197 (D): -0.771 ----- 1.014 0.311 -0.375 -1.687 RESID 198 (C): -2.671 ----- 0.494 1.974 -0.504 0.593 RESID 199 (K): 1.183 ----- -0.331 0.679 -0.821 0.919 RESID 200 (T): -1.757 ----- 0.042 -0.182 -0.098 -0.144 RESID 201 (I): 2.612 ----- 0.205 1.027 0.092 -0.420 RESID 202 (L): -1.571 ----- 1.444 -0.805 -0.352 -0.161 RESID 203 (K): 0.822 ----- 1.236 0.385 -1.868 -0.054 RESID 204 (A): -0.435 ----- 1.208 1.167 -1.858 -0.303 RESID 205 (L): -1.577 ----- 0.986 1.775 -1.403 0.165 RESID 206 (G): -2.569 ----- -2.896 -0.464 ----- -0.988 RESID 207 (P): ----- ----- 0.593 -0.797 -1.093 ----- RESID 208 (G): 3.862 ----- 1.105 0.499 ----- 0.399 RESID 209 (A): -1.814 ----- 0.265 -0.333 -0.761 -0.645 RESID 210 (T): -0.440 ----- -0.410 -0.908 0.397 0.864 RESID 211 (L): -0.949 ----- 0.086 -1.377 -1.361 0.111 RESID 212 (E): -0.901 ----- 0.605 0.042 -0.999 -0.388 RESID 213 (E): 1.273 ----- 0.933 -0.137 -0.825 0.093 RESID 214 (M): 1.448 ----- -1.141 -0.147 -0.541 0.076 RESID 215 (M): -0.387 ----- 1.102 -0.837 -0.626 0.246 RESID 216 (T): 1.036 ----- -0.469 -0.486 -0.418 0.306 RESID 217 (A): -1.239 ----- 1.028 -0.089 -0.461 -0.287 RESID 218 (C): -4.900 ----- 1.634 1.671 0.072 -0.408 RESID 219 (Q): 0.820 ----- 0.121 0.584 -1.219 0.046 RESID 220 (G): -4.233 ----- 0.461 -0.547 ----- -0.180 DATA CS_STAT_INFO N RMS: 2.555 ppm Count: 168 Average Difference: -0.080 +/- 2.561 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.994 ppm Count: 179 Average Difference: -0.056 +/- 0.996 ppm DATA CS_STAT_INFO CA RMS: 1.122 ppm Count: 188 Average Difference: 0.288 +/- 1.088 ppm DATA CS_STAT_INFO CB RMS: 1.273 ppm Count: 164 Average Difference: 0.924 +/- 0.879 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 168 Average Difference: -0.017 +/- 0.468 ppm ############################################################################ For conformer 89: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 121.131 0.666 RESID 2 (I): C 175.076 175.076 174.095 0.981 RESID 2 (I): CA 60.065 60.065 59.153 0.912 RESID 2 (I): CB 36.922 36.922 39.810 -2.888 RESID 2 (I): H 8.833 8.833 8.248 0.585 RESID 3 (V): N 123.386 123.386 126.784 -3.398 RESID 3 (V): C 173.600 173.600 173.752 -0.152 RESID 3 (V): CA 58.889 58.889 60.626 -1.737 RESID 3 (V): CB 34.329 34.329 36.292 -1.963 RESID 3 (V): H 8.866 8.866 9.019 -0.153 RESID 4 (Q): N 122.509 122.509 122.022 0.487 RESID 4 (Q): C 176.878 176.878 175.643 1.235 RESID 4 (Q): CA 54.598 54.598 54.619 -0.021 RESID 4 (Q): CB 29.830 29.830 30.740 -0.910 RESID 4 (Q): H 8.295 8.295 8.524 -0.229 RESID 5 (N): N 124.919 124.919 123.248 1.671 RESID 5 (N): C 177.265 177.265 177.700 -0.435 RESID 5 (N): CA 50.735 50.735 53.446 -2.711 RESID 5 (N): CB 38.044 38.044 39.439 -1.395 RESID 5 (N): H 8.826 8.826 8.876 -0.050 RESID 6 (L): N 119.054 119.054 123.466 -4.412 RESID 6 (L): C 178.117 178.117 177.818 0.299 RESID 6 (L): CA 57.091 57.091 57.107 -0.016 RESID 6 (L): CB 40.486 40.486 40.936 -0.450 RESID 6 (L): H 8.122 8.122 8.702 -0.580 RESID 7 (Q): N 116.418 116.418 117.301 -0.883 RESID 7 (Q): C 176.219 176.219 176.411 -0.192 RESID 7 (Q): CA 55.744 55.744 55.745 -0.001 RESID 7 (Q): CB 27.704 27.704 28.751 -1.047 RESID 7 (Q): H 7.508 7.508 8.008 -0.500 RESID 8 (G): N 108.195 108.195 106.189 2.006 RESID 8 (G): C 174.173 174.173 173.912 0.261 RESID 8 (G): CA 44.989 44.989 45.167 -0.178 RESID 8 (G): H 8.030 8.030 7.558 0.472 RESID 9 (Q): N 120.479 120.479 119.135 1.344 RESID 9 (Q): C 175.131 175.131 175.577 -0.446 RESID 9 (Q): CA 53.889 53.889 55.020 -1.131 RESID 9 (Q): CB 28.735 28.735 29.138 -0.403 RESID 9 (Q): H 7.856 7.856 8.039 -0.183 RESID 10 (M): N 121.290 121.290 122.630 -1.340 RESID 10 (M): C 175.928 175.928 176.545 -0.617 RESID 10 (M): CA 53.759 53.759 53.970 -0.211 RESID 10 (M): CB 30.347 30.347 30.924 -0.577 RESID 10 (M): H 8.403 8.403 8.613 -0.210 RESID 11 (V): N 120.364 120.364 115.888 4.476 RESID 11 (V): C 174.208 174.208 173.933 0.275 RESID 11 (V): CA 59.235 59.235 58.424 0.811 RESID 11 (V): CB 34.606 34.606 35.538 -0.932 RESID 11 (V): H 9.036 9.036 8.849 0.187 RESID 12 (H): N 121.877 121.877 122.364 -0.487 RESID 12 (H): CA 56.827 56.827 55.811 1.016 RESID 12 (H): CB 31.713 31.713 30.627 1.086 RESID 12 (H): H 8.642 8.642 8.638 0.004 RESID 13 (Q): N 126.102 126.102 127.116 -1.014 RESID 13 (Q): C 173.703 173.703 173.653 0.050 RESID 13 (Q): CA 53.626 53.626 54.032 -0.406 RESID 13 (Q): CB 31.524 31.524 30.849 0.675 RESID 13 (Q): H 7.905 7.905 7.751 0.154 RESID 14 (A): N 125.798 125.798 128.567 -2.769 RESID 14 (A): C 178.115 178.115 177.977 0.138 RESID 14 (A): CA 51.739 51.739 52.222 -0.483 RESID 14 (A): CB 18.009 18.009 19.563 -1.554 RESID 14 (A): H 8.248 8.248 8.265 -0.017 RESID 15 (I): N 121.853 121.853 123.004 -1.151 RESID 15 (I): C 174.670 174.670 176.673 -2.003 RESID 15 (I): CA 61.604 61.604 61.573 0.031 RESID 15 (I): CB 37.613 37.613 38.222 -0.609 RESID 15 (I): H 8.207 8.207 8.524 -0.317 RESID 16 (S): N 123.681 123.681 122.399 1.282 RESID 16 (S): C 174.298 174.298 174.284 0.014 RESID 16 (S): CA 55.823 55.823 57.124 -1.301 RESID 16 (S): CB 63.057 63.057 63.449 -0.392 RESID 16 (S): H 8.391 8.391 8.388 0.003 RESID 17 (P): C 178.827 178.827 178.201 0.626 RESID 17 (P): CA 65.038 65.038 65.407 -0.369 RESID 17 (P): CB 31.142 31.142 31.777 -0.635 RESID 18 (R): N 116.467 116.467 115.924 0.543 RESID 18 (R): C 179.351 179.351 178.686 0.665 RESID 18 (R): CA 58.853 58.853 58.690 0.163 RESID 18 (R): CB 28.926 28.926 29.397 -0.471 RESID 18 (R): H 7.914 7.914 8.464 -0.550 RESID 19 (T): N 119.838 119.838 118.502 1.336 RESID 19 (T): C 175.796 175.796 176.688 -0.892 RESID 19 (T): CA 65.919 65.919 66.865 -0.946 RESID 19 (T): CB 67.762 67.762 68.617 -0.855 RESID 19 (T): H 7.620 7.620 7.783 -0.163 RESID 20 (L): N 121.383 121.383 121.910 -0.527 RESID 20 (L): C 178.591 178.591 179.390 -0.799 RESID 20 (L): CA 57.802 57.802 58.496 -0.694 RESID 20 (L): CB 40.426 40.426 41.783 -1.357 RESID 20 (L): H 7.963 7.963 8.533 -0.570 RESID 21 (N): N 116.284 116.284 117.589 -1.305 RESID 21 (N): C 177.526 177.526 177.618 -0.092 RESID 21 (N): CA 55.679 55.679 56.544 -0.865 RESID 21 (N): CB 37.657 37.657 38.222 -0.565 RESID 21 (N): H 8.518 8.518 8.328 0.190 RESID 22 (A): N 122.464 122.464 123.739 -1.275 RESID 22 (A): CA 54.486 54.486 55.123 -0.637 RESID 22 (A): CB 17.409 17.409 18.117 -0.708 RESID 22 (A): H 7.686 7.686 8.042 -0.356 RESID 23 (W): C 175.906 175.906 178.102 -2.196 RESID 23 (W): CA 58.118 58.118 60.207 -2.089 RESID 24 (V): N 118.364 118.364 118.430 -0.066 RESID 24 (V): C 178.306 178.306 178.089 0.217 RESID 24 (V): CA 66.121 66.121 65.975 0.146 RESID 24 (V): CB 30.675 30.675 31.186 -0.511 RESID 24 (V): H 8.211 8.211 8.130 0.081 RESID 25 (K): N 118.058 118.058 121.196 -3.138 RESID 25 (K): C 178.704 178.704 179.017 -0.313 RESID 25 (K): CA 58.386 58.386 59.418 -1.032 RESID 25 (K): CB 30.792 30.792 32.335 -1.543 RESID 25 (K): H 7.664 7.664 7.513 0.151 RESID 26 (V): C 177.469 177.469 177.831 -0.362 RESID 26 (V): CA 65.601 65.601 66.777 -1.176 RESID 27 (V): N 120.450 120.450 119.177 1.273 RESID 27 (V): C 179.017 179.017 177.952 1.065 RESID 27 (V): CA 65.332 65.332 66.144 -0.812 RESID 27 (V): H 7.267 7.267 7.366 -0.099 RESID 28 (E): N 120.013 120.013 118.794 1.219 RESID 28 (E): C 178.548 178.548 179.497 -0.949 RESID 28 (E): CA 58.829 58.829 59.316 -0.487 RESID 28 (E): CB 28.996 28.996 29.383 -0.387 RESID 28 (E): H 8.152 8.152 7.576 0.576 RESID 29 (E): N 116.341 116.341 117.577 -1.236 RESID 29 (E): C 178.425 178.425 178.319 0.106 RESID 29 (E): CA 58.074 58.074 57.496 0.578 RESID 29 (E): CB 29.963 29.963 30.074 -0.111 RESID 29 (E): H 8.016 8.016 8.158 -0.142 RESID 30 (K): N 115.917 115.917 119.840 -3.923 RESID 30 (K): C 176.723 176.723 175.573 1.150 RESID 30 (K): CA 54.979 54.979 54.154 0.825 RESID 30 (K): CB 31.428 31.428 30.241 1.187 RESID 30 (K): H 8.305 8.305 8.295 0.010 RESID 31 (A): N 123.568 123.568 123.719 -0.151 RESID 31 (A): C 174.002 174.002 177.124 -3.122 RESID 31 (A): CA 52.659 52.659 54.366 -1.707 RESID 31 (A): CB 16.561 16.561 18.404 -1.843 RESID 31 (A): H 7.776 7.776 7.399 0.377 RESID 32 (F): N 113.734 113.734 116.265 -2.531 RESID 32 (F): C 174.655 174.655 174.446 0.209 RESID 32 (F): CA 57.609 57.609 56.325 1.284 RESID 32 (F): CB 36.684 36.684 38.170 -1.486 RESID 32 (F): H 7.165 7.165 8.498 -1.333 RESID 33 (S): N 114.771 114.771 118.431 -3.660 RESID 33 (S): C 173.330 173.330 174.349 -1.019 RESID 33 (S): CA 56.575 56.575 57.749 -1.174 RESID 33 (S): CB 62.710 62.710 63.426 -0.716 RESID 33 (S): H 7.103 7.103 7.581 -0.478 RESID 34 (P): C 178.587 178.587 178.276 0.311 RESID 34 (P): CA 65.758 65.758 65.374 0.384 RESID 34 (P): CB 30.853 30.853 31.717 -0.864 RESID 35 (E): N 116.146 116.146 116.819 -0.673 RESID 35 (E): C 177.344 177.344 178.816 -1.472 RESID 35 (E): CA 58.325 58.325 58.971 -0.645 RESID 35 (E): CB 28.896 28.896 28.654 0.242 RESID 35 (E): H 8.524 8.524 8.893 -0.369 RESID 36 (V): N 117.234 117.234 119.929 -2.695 RESID 36 (V): C 176.812 176.812 177.732 -0.920 RESID 36 (V): CA 64.662 64.662 66.097 -1.435 RESID 36 (V): CB 30.815 30.815 31.713 -0.898 RESID 36 (V): H 8.182 8.182 7.960 0.222 RESID 37 (I): N 119.576 119.576 120.437 -0.861 RESID 37 (I): C 175.364 175.364 174.953 0.411 RESID 37 (I): CA 67.294 67.294 67.113 0.181 RESID 37 (I): CB 34.073 34.073 35.544 -1.471 RESID 37 (I): H 7.438 7.438 7.526 -0.088 RESID 38 (P): C 180.208 180.208 179.054 1.154 RESID 38 (P): CA 64.949 64.949 65.961 -1.012 RESID 38 (P): CB 29.647 29.647 31.591 -1.944 RESID 39 (M): N 116.366 116.366 116.580 -0.214 RESID 39 (M): C 177.328 177.328 178.334 -1.006 RESID 39 (M): CA 57.774 57.774 57.540 0.234 RESID 39 (M): CB 31.107 31.107 31.673 -0.566 RESID 39 (M): H 7.018 7.018 7.529 -0.511 RESID 40 (F): N 120.980 120.980 120.985 -0.005 RESID 40 (F): C 178.739 178.739 177.266 1.473 RESID 40 (F): CA 61.458 61.458 61.617 -0.160 RESID 40 (F): CB 37.615 37.615 38.840 -1.225 RESID 40 (F): H 8.748 8.748 8.942 -0.194 RESID 41 (S): N 114.837 114.837 115.246 -0.409 RESID 41 (S): C 175.784 175.784 176.354 -0.570 RESID 41 (S): CA 61.979 61.979 60.920 1.059 RESID 41 (S): H 8.327 8.327 8.129 0.198 RESID 42 (A): N 122.409 122.409 124.714 -2.305 RESID 42 (A): C 180.423 180.423 180.128 0.295 RESID 42 (A): CA 54.191 54.191 54.337 -0.146 RESID 42 (A): CB 17.418 17.418 18.938 -1.520 RESID 42 (A): H 7.703 7.703 7.566 0.137 RESID 43 (L): C 176.663 176.663 177.748 -1.085 RESID 43 (L): CA 55.701 55.701 56.552 -0.851 RESID 44 (S): N 109.630 109.630 110.816 -1.186 RESID 44 (S): C 174.789 174.789 173.508 1.281 RESID 44 (S): CA 57.060 57.060 58.151 -1.091 RESID 44 (S): CB 62.801 62.801 62.969 -0.168 RESID 44 (S): H 7.083 7.083 7.347 -0.264 RESID 45 (E): N 125.573 125.573 122.349 3.224 RESID 45 (E): C 178.209 178.209 177.536 0.673 RESID 45 (E): CA 57.828 57.828 57.807 0.021 RESID 45 (E): CB 28.286 28.286 29.501 -1.215 RESID 45 (E): H 7.005 7.005 7.158 -0.153 RESID 46 (G): N 115.883 115.883 110.852 5.031 RESID 46 (G): C 174.335 174.335 173.886 0.449 RESID 46 (G): CA 45.438 45.438 45.279 0.159 RESID 46 (G): H 9.218 9.218 8.534 0.684 RESID 47 (A): N 120.289 120.289 124.629 -4.340 RESID 47 (A): C 178.457 178.457 177.269 1.188 RESID 47 (A): CA 52.699 52.699 52.003 0.696 RESID 47 (A): CB 19.300 19.300 19.368 -0.068 RESID 47 (A): H 7.425 7.425 7.460 -0.035 RESID 48 (T): N 109.456 109.456 115.867 -6.411 RESID 48 (T): C 174.625 174.625 174.537 0.088 RESID 48 (T): CA 59.497 59.497 59.689 -0.192 RESID 48 (T): CB 68.913 68.913 68.695 0.218 RESID 48 (T): H 8.714 8.714 8.154 0.560 RESID 49 (P): C 176.943 176.943 178.726 -1.783 RESID 49 (P): CA 66.751 66.751 66.269 0.482 RESID 49 (P): CB 29.736 29.736 31.632 -1.896 RESID 50 (Q): N 116.430 116.430 117.030 -0.600 RESID 50 (Q): C 178.919 178.919 177.993 0.926 RESID 50 (Q): CA 59.693 59.693 58.964 0.729 RESID 50 (Q): CB 28.084 28.084 27.956 0.128 RESID 50 (Q): H 8.343 8.343 8.290 0.053 RESID 51 (D): N 120.777 120.777 120.435 0.342 RESID 51 (D): C 178.224 178.224 178.981 -0.757 RESID 51 (D): CA 57.243 57.243 57.321 -0.078 RESID 51 (D): CB 40.659 40.659 40.553 0.106 RESID 51 (D): H 7.911 7.911 7.639 0.272 RESID 52 (L): N 120.348 120.348 119.637 0.711 RESID 52 (L): C 178.982 178.982 179.115 -0.133 RESID 52 (L): CA 57.719 57.719 58.174 -0.455 RESID 52 (L): CB 39.370 39.370 41.762 -2.392 RESID 52 (L): H 8.047 8.047 8.333 -0.286 RESID 53 (N): N 118.184 118.184 117.059 1.125 RESID 53 (N): C 178.149 178.149 177.516 0.633 RESID 53 (N): CA 56.040 56.040 56.052 -0.012 RESID 53 (N): CB 36.716 36.716 38.469 -1.753 RESID 53 (N): H 8.598 8.598 8.411 0.187 RESID 54 (T): N 120.221 120.221 117.698 2.523 RESID 54 (T): C 177.093 177.093 176.450 0.643 RESID 54 (T): CA 66.747 66.747 67.172 -0.425 RESID 54 (T): CB 67.605 67.605 68.637 -1.032 RESID 54 (T): H 8.376 8.376 8.032 0.344 RESID 55 (M): N 120.351 120.351 119.871 0.480 RESID 55 (M): C 179.471 179.471 179.464 0.007 RESID 55 (M): CA 59.922 59.922 57.522 2.400 RESID 55 (M): CB 32.091 32.091 31.527 0.564 RESID 55 (M): H 7.899 7.899 7.976 -0.077 RESID 56 (L): N 121.056 121.056 121.150 -0.094 RESID 56 (L): C 178.977 178.977 179.363 -0.386 RESID 56 (L): CA 57.792 57.792 57.578 0.214 RESID 56 (L): CB 40.223 40.223 41.319 -1.096 RESID 56 (L): H 8.531 8.531 8.132 0.399 RESID 57 (N): N 116.462 116.462 118.059 -1.597 RESID 57 (N): C 177.102 177.102 177.771 -0.669 RESID 57 (N): CA 54.773 54.773 56.010 -1.237 RESID 57 (N): CB 37.592 37.592 38.409 -0.817 RESID 57 (N): H 8.376 8.376 8.613 -0.237 RESID 58 (T): N 111.759 111.759 114.391 -2.632 RESID 58 (T): C 174.958 174.958 175.793 -0.835 RESID 58 (T): CA 63.640 63.640 64.939 -1.299 RESID 58 (T): CB 69.069 69.069 69.249 -0.180 RESID 58 (T): H 7.485 7.485 7.777 -0.292 RESID 59 (V): N 120.111 120.111 115.779 4.332 RESID 59 (V): C 175.994 175.994 176.323 -0.329 RESID 59 (V): CA 62.564 62.564 60.327 2.237 RESID 59 (V): CB 30.523 30.523 31.387 -0.864 RESID 59 (V): H 7.304 7.304 7.642 -0.338 RESID 60 (G): N 113.268 113.268 111.031 2.237 RESID 60 (G): C 174.472 174.472 175.226 -0.754 RESID 60 (G): CA 44.892 44.892 47.303 -2.411 RESID 60 (G): H 8.192 8.192 7.502 0.690 RESID 61 (G): N 108.982 108.982 107.948 1.034 RESID 61 (G): C 173.931 173.931 175.337 -1.406 RESID 61 (G): CA 44.891 44.891 45.860 -0.969 RESID 61 (G): H 8.208 8.208 8.275 -0.067 RESID 62 (H): N 119.366 119.366 123.124 -3.758 RESID 62 (H): CA 55.375 55.375 55.450 -0.075 RESID 62 (H): CB 28.338 28.338 28.104 0.234 RESID 62 (H): H 8.250 8.250 7.644 0.606 RESID 63 (Q): N 120.109 120.109 124.925 -4.816 RESID 63 (Q): C 178.616 178.616 176.920 1.696 RESID 63 (Q): CA 60.120 60.120 59.011 1.109 RESID 63 (Q): CB 27.520 27.520 27.989 -0.469 RESID 63 (Q): H 8.314 8.314 7.983 0.331 RESID 64 (A): N 122.074 122.074 123.030 -0.956 RESID 64 (A): C 180.645 180.645 179.015 1.630 RESID 64 (A): CA 54.781 54.781 54.745 0.036 RESID 64 (A): CB 16.830 16.830 17.812 -0.982 RESID 64 (A): H 8.641 8.641 8.497 0.144 RESID 65 (A): N 122.037 122.037 120.470 1.567 RESID 65 (A): C 179.165 179.165 178.931 0.234 RESID 65 (A): CA 54.300 54.300 54.809 -0.510 RESID 65 (A): CB 17.403 17.403 18.385 -0.982 RESID 65 (A): H 7.947 7.947 8.019 -0.072 RESID 66 (M): N 115.905 115.905 118.689 -2.784 RESID 66 (M): C 179.427 179.427 178.081 1.346 RESID 66 (M): CA 56.210 56.210 58.944 -2.734 RESID 66 (M): CB 29.680 29.680 32.614 -2.934 RESID 66 (M): H 8.328 8.328 8.479 -0.151 RESID 67 (Q): N 120.620 120.620 119.624 0.996 RESID 67 (Q): C 178.381 178.381 178.455 -0.074 RESID 67 (Q): CA 58.494 58.494 59.125 -0.631 RESID 67 (Q): CB 26.902 26.902 28.490 -1.588 RESID 67 (Q): H 8.177 8.177 8.140 0.037 RESID 68 (M): N 119.708 119.708 118.961 0.747 RESID 68 (M): C 179.669 179.669 178.982 0.687 RESID 68 (M): CA 58.422 58.422 57.591 0.831 RESID 68 (M): CB 31.717 31.717 31.959 -0.242 RESID 68 (M): H 7.565 7.565 7.747 -0.182 RESID 69 (L): N 123.233 123.233 120.090 3.143 RESID 69 (L): C 178.454 178.454 178.953 -0.499 RESID 69 (L): CA 58.509 58.509 58.099 0.410 RESID 69 (L): CB 40.712 40.712 41.111 -0.399 RESID 69 (L): H 8.292 8.292 8.469 -0.177 RESID 70 (K): N 119.545 119.545 120.306 -0.761 RESID 70 (K): C 178.891 178.891 178.457 0.434 RESID 70 (K): CA 59.369 59.369 60.412 -1.043 RESID 70 (K): CB 30.800 30.800 32.212 -1.412 RESID 70 (K): H 8.309 8.309 8.360 -0.051 RESID 71 (E): N 119.052 119.052 118.306 0.746 RESID 71 (E): C 179.463 179.463 178.997 0.466 RESID 71 (E): CA 59.085 59.085 59.536 -0.451 RESID 71 (E): CB 28.395 28.395 29.563 -1.168 RESID 71 (E): H 8.167 8.167 7.920 0.247 RESID 72 (T): N 117.959 117.959 117.493 0.466 RESID 72 (T): C 175.916 175.916 176.666 -0.750 RESID 72 (T): CA 66.929 66.929 66.757 0.172 RESID 72 (T): CB 68.245 68.245 68.860 -0.615 RESID 72 (T): H 7.798 7.798 7.741 0.057 RESID 73 (I): N 122.304 122.304 121.485 0.819 RESID 73 (I): C 176.862 176.862 177.230 -0.368 RESID 73 (I): CA 65.578 65.578 64.777 0.801 RESID 73 (I): CB 37.005 37.005 37.956 -0.951 RESID 73 (I): H 8.264 8.264 8.475 -0.211 RESID 74 (N): N 116.969 116.969 118.370 -1.401 RESID 74 (N): C 178.642 178.642 177.530 1.112 RESID 74 (N): CA 55.608 55.608 56.541 -0.933 RESID 74 (N): CB 36.993 36.993 38.227 -1.234 RESID 74 (N): H 8.168 8.168 8.650 -0.482 RESID 75 (E): N 122.119 122.119 120.617 1.502 RESID 75 (E): C 179.549 179.549 178.998 0.551 RESID 75 (E): CA 58.922 58.922 59.360 -0.438 RESID 75 (E): CB 28.408 28.408 29.575 -1.167 RESID 75 (E): H 7.917 7.917 7.883 0.034 RESID 76 (E): N 120.864 120.864 119.293 1.571 RESID 76 (E): C 179.419 179.419 178.440 0.979 RESID 76 (E): CA 57.666 57.666 58.124 -0.458 RESID 76 (E): CB 26.090 26.090 28.203 -2.113 RESID 76 (E): H 8.093 8.093 8.097 -0.004 RESID 77 (A): N 124.313 124.313 121.266 3.047 RESID 77 (A): C 178.886 178.886 179.549 -0.663 RESID 77 (A): CA 54.409 54.409 54.856 -0.447 RESID 77 (A): CB 16.646 16.646 17.929 -1.283 RESID 77 (A): H 8.252 8.252 7.877 0.375 RESID 78 (A): N 119.677 119.677 120.577 -0.900 RESID 78 (A): C 181.363 181.363 179.978 1.385 RESID 78 (A): CA 54.216 54.216 54.972 -0.756 RESID 78 (A): CB 16.780 16.780 18.251 -1.471 RESID 78 (A): H 7.448 7.448 7.729 -0.281 RESID 79 (E): N 121.439 121.439 119.033 2.406 RESID 79 (E): C 178.435 178.435 178.505 -0.070 RESID 79 (E): CA 58.108 58.108 58.983 -0.875 RESID 79 (E): CB 28.086 28.086 29.594 -1.508 RESID 79 (E): H 7.703 7.703 7.622 0.081 RESID 80 (W): N 121.542 121.542 122.423 -0.881 RESID 80 (W): C 179.638 179.638 177.960 1.678 RESID 80 (W): CA 61.332 61.332 60.488 0.844 RESID 80 (W): CB 28.839 28.839 29.797 -0.958 RESID 80 (W): H 8.403 8.403 8.729 -0.326 RESID 81 (D): N 120.032 120.032 119.526 0.506 RESID 81 (D): C 178.560 178.560 178.318 0.242 RESID 81 (D): CA 57.136 57.136 56.936 0.200 RESID 81 (D): CB 38.998 38.998 40.482 -1.484 RESID 81 (D): H 8.160 8.160 8.167 -0.007 RESID 82 (R): N 121.010 121.010 118.902 2.108 RESID 82 (R): C 178.218 178.218 178.382 -0.164 RESID 82 (R): CA 58.773 58.773 58.058 0.715 RESID 82 (R): CB 29.634 29.634 30.060 -0.426 RESID 82 (R): H 7.773 7.773 7.373 0.400 RESID 83 (L): N 117.073 117.073 118.566 -1.493 RESID 83 (L): C 176.303 176.303 176.295 0.008 RESID 83 (L): CA 54.728 54.728 56.154 -1.426 RESID 83 (L): CB 41.595 41.595 42.712 -1.117 RESID 83 (L): H 7.524 7.524 7.782 -0.258 RESID 84 (H): N 117.332 117.332 116.099 1.233 RESID 84 (H): CA 52.667 52.667 52.734 -0.067 RESID 84 (H): CB 26.492 26.492 28.428 -1.936 RESID 84 (H): H 7.605 7.605 7.863 -0.258 RESID 85 (P): C 177.121 177.121 176.322 0.799 RESID 85 (P): CA 62.693 62.693 62.380 0.313 RESID 85 (P): CB 30.970 30.970 32.278 -1.308 RESID 86 (V): N 121.026 121.026 120.885 0.141 RESID 86 (V): C 176.285 176.285 175.008 1.277 RESID 86 (V): CA 61.702 61.702 62.696 -0.994 RESID 86 (V): CB 31.980 31.980 32.059 -0.079 RESID 86 (V): H 8.128 8.128 8.295 -0.167 RESID 87 (H): N 125.331 125.331 125.468 -0.137 RESID 87 (H): CA 55.413 55.413 55.420 -0.007 RESID 87 (H): CB 29.192 29.192 30.943 -1.751 RESID 87 (H): H 8.764 8.764 8.471 0.293 RESID 88 (A): N 127.669 127.669 128.741 -1.072 RESID 88 (A): C 177.486 177.486 177.857 -0.371 RESID 88 (A): CA 51.838 51.838 52.590 -0.752 RESID 88 (A): CB 18.382 18.382 19.542 -1.160 RESID 88 (A): H 8.390 8.390 8.406 -0.016 RESID 89 (G): N 109.329 109.329 109.409 -0.080 RESID 89 (G): C 171.236 171.236 173.074 -1.838 RESID 89 (G): CA 43.948 43.948 44.015 -0.067 RESID 89 (G): H 7.941 7.941 8.260 -0.319 RESID 90 (P): C 176.958 176.958 176.341 0.617 RESID 90 (P): CA 62.511 62.511 62.438 0.073 RESID 90 (P): CB 31.228 31.228 32.398 -1.170 RESID 91 (I): N 122.182 122.182 121.500 0.682 RESID 91 (I): C 175.783 175.783 176.337 -0.554 RESID 91 (I): CA 59.715 59.715 58.855 0.860 RESID 91 (I): CB 37.690 37.690 37.559 0.131 RESID 91 (I): H 8.241 8.241 8.137 0.104 RESID 92 (A): N 130.752 130.752 130.511 0.241 RESID 92 (A): C 175.049 175.049 176.875 -1.826 RESID 92 (A): CA 50.053 50.053 51.070 -1.017 RESID 92 (A): CB 17.025 17.025 18.553 -1.528 RESID 92 (A): H 8.263 8.263 8.479 -0.216 RESID 93 (P): C 178.175 178.175 177.217 0.958 RESID 93 (P): CA 63.531 63.531 64.576 -1.045 RESID 93 (P): CB 30.598 30.598 31.834 -1.236 RESID 94 (G): N 112.274 112.274 104.136 8.138 RESID 94 (G): C 174.269 174.269 173.558 0.711 RESID 94 (G): CA 44.950 44.950 44.836 0.114 RESID 94 (G): H 8.613 8.613 8.194 0.419 RESID 95 (Q): N 120.049 120.049 118.904 1.145 RESID 95 (Q): C 175.195 175.195 174.718 0.477 RESID 95 (Q): CA 54.181 54.181 54.641 -0.460 RESID 95 (Q): CB 28.964 28.964 31.777 -2.813 RESID 95 (Q): H 7.788 7.788 7.866 -0.078 RESID 96 (M): N 121.542 121.542 119.641 1.901 RESID 96 (M): C 176.075 176.075 175.984 0.091 RESID 96 (M): CA 54.302 54.302 53.877 0.425 RESID 96 (M): CB 33.487 33.487 34.265 -0.778 RESID 96 (M): H 8.414 8.414 8.410 0.004 RESID 97 (R): N 123.895 123.895 122.437 1.458 RESID 97 (R): C 174.886 174.886 175.984 -1.098 RESID 97 (R): CA 54.851 54.851 56.073 -1.222 RESID 97 (R): CB 29.102 29.102 30.790 -1.688 RESID 97 (R): H 8.668 8.668 8.501 0.167 RESID 98 (E): N 123.454 123.454 122.774 0.680 RESID 98 (E): C 174.698 174.698 175.389 -0.691 RESID 98 (E): CA 53.934 53.934 54.576 -0.642 RESID 98 (E): CB 28.870 28.870 29.661 -0.791 RESID 98 (E): H 8.640 8.640 8.770 -0.130 RESID 99 (P): C 177.310 177.310 176.217 1.093 RESID 99 (P): CA 62.255 62.255 61.965 0.290 RESID 100 (R): N 122.249 122.249 121.472 0.777 RESID 100 (R): C 178.541 178.541 178.227 0.314 RESID 100 (R): CA 52.791 52.791 54.941 -2.150 RESID 100 (R): CB 29.651 29.651 32.611 -2.961 RESID 100 (R): H 9.705 9.705 8.429 1.276 RESID 101 (G): N 117.171 117.171 108.329 8.842 RESID 101 (G): C 176.082 176.082 175.884 0.198 RESID 101 (G): CA 47.978 47.978 47.720 0.258 RESID 101 (G): H 11.576 11.576 9.340 2.236 RESID 102 (S): N 115.107 115.107 115.147 -0.040 RESID 102 (S): C 176.928 176.928 176.340 0.588 RESID 102 (S): CA 60.505 60.505 60.629 -0.124 RESID 102 (S): CB 61.273 61.273 62.167 -0.894 RESID 102 (S): H 9.200 9.200 8.358 0.842 RESID 103 (D): N 123.327 123.327 123.266 0.061 RESID 103 (D): C 179.792 179.792 177.957 1.835 RESID 103 (D): CA 56.436 56.436 57.084 -0.648 RESID 103 (D): CB 40.660 40.660 40.407 0.253 RESID 103 (D): H 7.313 7.313 7.364 -0.051 RESID 104 (I): N 126.089 126.089 118.974 7.115 RESID 104 (I): C 172.708 172.708 176.507 -3.799 RESID 104 (I): CA 65.268 65.268 63.993 1.275 RESID 104 (I): CB 35.733 35.733 37.416 -1.683 RESID 104 (I): H 7.376 7.376 7.417 -0.041 RESID 105 (A): N 112.574 112.574 118.241 -5.667 RESID 105 (A): C 177.245 177.245 177.567 -0.322 RESID 105 (A): CA 50.158 50.158 51.629 -1.471 RESID 105 (A): CB 17.583 17.583 19.124 -1.541 RESID 105 (A): H 6.905 6.905 7.536 -0.631 RESID 106 (G): N 102.545 102.545 106.853 -4.308 RESID 106 (G): C 173.806 173.806 175.567 -1.761 RESID 106 (G): CA 44.935 44.935 45.736 -0.801 RESID 106 (G): H 6.901 6.901 7.255 -0.354 RESID 107 (T): N 113.545 113.545 115.454 -1.909 RESID 107 (T): C 176.994 176.994 175.845 1.149 RESID 107 (T): CA 63.491 63.491 64.919 -1.428 RESID 107 (T): CB 68.163 68.163 69.007 -0.844 RESID 107 (T): H 8.167 8.167 7.948 0.219 RESID 108 (T): N 106.587 106.587 111.912 -5.325 RESID 108 (T): C 173.286 173.286 174.282 -0.996 RESID 108 (T): CA 60.644 60.644 61.632 -0.987 RESID 108 (T): CB 68.841 68.841 69.729 -0.888 RESID 108 (T): H 7.078 7.078 7.563 -0.485 RESID 109 (S): N 112.545 112.545 116.812 -4.267 RESID 109 (S): C 174.072 174.072 173.358 0.714 RESID 109 (S): CA 53.759 53.759 57.733 -3.974 RESID 109 (S): CB 65.925 65.925 66.026 -0.101 RESID 109 (S): H 7.063 7.063 8.022 -0.959 RESID 110 (T): N 113.000 113.000 116.619 -3.619 RESID 110 (T): C 175.876 175.876 175.481 0.395 RESID 110 (T): CA 59.109 59.109 61.298 -2.189 RESID 110 (T): CB 70.769 70.769 70.178 0.591 RESID 110 (T): H 8.787 8.787 8.309 0.478 RESID 111 (L): N 122.955 122.955 125.242 -2.287 RESID 111 (L): C 178.190 178.190 178.254 -0.064 RESID 111 (L): CA 57.509 57.509 58.543 -1.034 RESID 111 (L): CB 39.984 39.984 41.502 -1.518 RESID 111 (L): H 8.744 8.744 8.551 0.193 RESID 112 (Q): N 116.038 116.038 119.307 -3.269 RESID 112 (Q): C 179.694 179.694 177.761 1.933 RESID 112 (Q): CA 59.104 59.104 59.344 -0.240 RESID 112 (Q): CB 26.831 26.831 27.542 -0.711 RESID 112 (Q): H 8.087 8.087 8.818 -0.731 RESID 113 (E): N 121.141 121.141 117.929 3.212 RESID 113 (E): C 177.739 177.739 179.117 -1.378 RESID 113 (E): CA 58.363 58.363 59.464 -1.101 RESID 113 (E): CB 28.268 28.268 28.709 -0.441 RESID 113 (E): H 7.597 7.597 8.529 -0.932 RESID 114 (Q): N 118.191 118.191 119.458 -1.267 RESID 114 (Q): C 178.242 178.242 178.602 -0.360 RESID 114 (Q): CA 59.584 59.584 59.316 0.268 RESID 114 (Q): CB 26.944 26.944 28.850 -1.906 RESID 114 (Q): H 7.939 7.939 8.223 -0.284 RESID 115 (I): N 118.450 118.450 119.771 -1.321 RESID 115 (I): C 179.560 179.560 178.574 0.986 RESID 115 (I): CA 65.128 65.128 63.785 1.343 RESID 115 (I): CB 37.374 37.374 36.812 0.562 RESID 115 (I): H 8.568 8.568 8.630 -0.062 RESID 116 (G): N 111.333 111.333 108.233 3.100 RESID 116 (G): C 176.068 176.068 175.765 0.303 RESID 116 (G): CA 46.753 46.753 46.832 -0.079 RESID 116 (G): H 8.096 8.096 8.154 -0.058 RESID 117 (W): N 121.898 121.898 120.864 1.034 RESID 117 (W): C 178.922 178.922 178.323 0.599 RESID 117 (W): CA 61.621 61.621 58.680 2.941 RESID 117 (W): CB 26.857 26.857 29.688 -2.831 RESID 117 (W): H 8.209 8.209 7.730 0.479 RESID 118 (M): N 116.542 116.542 118.013 -1.471 RESID 118 (M): C 177.388 177.388 177.097 0.291 RESID 118 (M): CA 59.236 59.236 58.714 0.522 RESID 118 (M): CB 33.926 33.926 32.252 1.674 RESID 118 (M): H 8.444 8.444 8.310 0.134 RESID 119 (T): N 105.059 105.059 111.436 -6.377 RESID 119 (T): C 173.698 173.698 174.155 -0.457 RESID 119 (T): CA 60.733 60.733 62.395 -1.662 RESID 119 (T): CB 69.513 69.513 69.255 0.258 RESID 119 (T): H 7.846 7.846 7.836 0.010 RESID 120 (H): N 123.771 123.771 122.444 1.327 RESID 120 (H): CA 56.833 56.833 56.109 0.724 RESID 120 (H): CB 28.064 28.064 31.581 -3.517 RESID 120 (H): H 7.164 7.164 7.604 -0.440 RESID 121 (N): N 119.903 119.903 120.498 -0.595 RESID 121 (N): C 172.676 172.676 173.413 -0.737 RESID 121 (N): CA 48.856 48.856 51.346 -2.490 RESID 121 (N): CB 39.097 39.097 39.273 -0.176 RESID 121 (N): H 7.343 7.343 7.324 0.019 RESID 123 (P): C 177.534 177.534 176.067 1.467 RESID 123 (P): CA 63.741 63.741 63.326 0.415 RESID 123 (P): CB 31.775 31.775 32.260 -0.485 RESID 124 (I): N 122.849 122.849 121.989 0.860 RESID 124 (I): C 176.283 176.283 174.817 1.466 RESID 124 (I): CA 58.730 58.730 57.200 1.530 RESID 124 (I): CB 37.233 37.233 37.915 -0.682 RESID 124 (I): H 8.169 8.169 8.643 -0.473 RESID 125 (P): C 176.868 176.868 177.130 -0.262 RESID 125 (P): CA 62.385 62.385 62.036 0.349 RESID 125 (P): CB 27.782 27.782 29.817 -2.035 RESID 126 (V): N 116.294 116.294 120.081 -3.787 RESID 126 (V): C 176.590 176.590 177.257 -0.667 RESID 126 (V): CA 65.363 65.363 65.297 0.066 RESID 126 (V): CB 29.835 29.835 30.924 -1.089 RESID 126 (V): H 8.970 8.970 7.915 1.055 RESID 127 (G): N 106.447 106.447 108.027 -1.580 RESID 127 (G): C 174.703 174.703 175.715 -1.012 RESID 127 (G): CA 46.749 46.749 47.247 -0.498 RESID 127 (G): H 7.652 7.652 8.346 -0.694 RESID 128 (E): N 121.623 121.623 122.099 -0.476 RESID 128 (E): C 179.564 179.564 178.685 0.879 RESID 128 (E): CA 57.803 57.803 59.044 -1.240 RESID 128 (E): CB 28.431 28.431 29.295 -0.864 RESID 128 (E): H 7.487 7.487 7.524 -0.037 RESID 129 (I): N 121.512 121.512 119.829 1.683 RESID 129 (I): C 176.160 176.160 177.659 -1.499 RESID 129 (I): CA 64.812 64.812 63.658 1.154 RESID 129 (I): CB 37.048 37.048 36.376 0.672 RESID 129 (I): H 7.989 7.989 8.037 -0.048 RESID 130 (Y): N 117.173 117.173 120.112 -2.939 RESID 130 (Y): C 178.253 178.253 177.339 0.914 RESID 130 (Y): CA 55.781 55.781 60.282 -4.501 RESID 130 (Y): CB 35.821 35.821 37.783 -1.962 RESID 130 (Y): H 7.165 7.165 7.714 -0.549 RESID 131 (K): N 116.783 116.783 119.483 -2.700 RESID 131 (K): C 177.704 177.704 178.565 -0.861 RESID 131 (K): CA 59.987 59.987 59.766 0.221 RESID 131 (K): CB 31.065 31.065 32.175 -1.110 RESID 131 (K): H 7.893 7.893 7.827 0.066 RESID 132 (R): N 118.109 118.109 119.847 -1.738 RESID 132 (R): C 179.163 179.163 178.586 0.577 RESID 132 (R): CA 59.443 59.443 59.790 -0.347 RESID 132 (R): CB 28.311 28.311 29.979 -1.668 RESID 132 (R): H 7.444 7.444 7.794 -0.350 RESID 133 (W): N 122.208 122.208 118.540 3.668 RESID 133 (W): C 178.412 178.412 178.933 -0.521 RESID 133 (W): CA 57.982 57.982 58.842 -0.860 RESID 133 (W): CB 28.473 28.473 28.604 -0.131 RESID 133 (W): H 7.848 7.848 7.544 0.304 RESID 134 (I): N 119.377 119.377 120.015 -0.638 RESID 134 (I): C 178.229 178.229 178.274 -0.045 RESID 134 (I): CA 64.967 64.967 65.800 -0.833 RESID 134 (I): CB 36.899 36.899 37.470 -0.571 RESID 134 (I): H 8.366 8.366 7.920 0.446 RESID 135 (I): N 121.583 121.583 120.023 1.560 RESID 135 (I): C 178.458 178.458 178.090 0.368 RESID 135 (I): CA 65.759 65.759 65.374 0.385 RESID 135 (I): CB 36.560 36.560 37.692 -1.132 RESID 135 (I): H 8.721 8.721 8.131 0.590 RESID 136 (L): N 122.910 122.910 120.920 1.990 RESID 136 (L): C 180.667 180.667 178.845 1.822 RESID 136 (L): CA 58.390 58.390 58.013 0.377 RESID 136 (L): CB 40.278 40.278 41.358 -1.081 RESID 136 (L): H 8.195 8.195 8.222 -0.027 RESID 137 (G): N 108.295 108.295 106.765 1.530 RESID 137 (G): C 175.559 175.559 176.147 -0.588 RESID 137 (G): CA 47.061 47.061 47.160 -0.099 RESID 137 (G): H 8.105 8.105 7.995 0.110 RESID 138 (L): N 123.082 123.082 122.582 0.500 RESID 138 (L): C 178.850 178.850 178.695 0.155 RESID 138 (L): CA 57.568 57.568 57.779 -0.211 RESID 138 (L): CB 40.986 40.986 41.581 -0.595 RESID 138 (L): H 9.333 9.333 8.346 0.987 RESID 139 (N): N 117.938 117.938 117.406 0.532 RESID 139 (N): C 177.742 177.742 177.296 0.446 RESID 139 (N): CA 56.583 56.583 56.349 0.235 RESID 139 (N): CB 38.574 38.574 38.230 0.344 RESID 139 (N): H 8.607 8.607 8.324 0.283 RESID 140 (K): N 119.634 119.634 120.467 -0.833 RESID 140 (K): C 178.941 178.941 179.027 -0.086 RESID 140 (K): CA 59.532 59.532 59.380 0.152 RESID 140 (K): CB 31.590 31.590 32.338 -0.748 RESID 140 (K): H 7.489 7.489 7.535 -0.046 RESID 141 (I): N 120.495 120.495 120.069 0.426 RESID 141 (I): C 178.242 178.242 177.819 0.423 RESID 141 (I): CA 64.715 64.715 65.277 -0.562 RESID 141 (I): CB 37.361 37.361 37.976 -0.615 RESID 141 (I): H 7.820 7.820 7.941 -0.121 RESID 142 (V): N 118.963 118.963 118.478 0.485 RESID 142 (V): C 178.837 178.837 177.311 1.526 RESID 142 (V): CA 65.102 65.102 65.532 -0.430 RESID 142 (V): CB 30.802 30.802 31.074 -0.272 RESID 142 (V): H 8.420 8.420 8.192 0.228 RESID 143 (R): N 118.110 118.110 119.528 -1.418 RESID 143 (R): C 177.905 177.905 178.678 -0.773 RESID 143 (R): CA 58.020 58.020 58.413 -0.393 RESID 143 (R): CB 29.103 29.103 30.168 -1.065 RESID 143 (R): H 7.513 7.513 7.978 -0.465 RESID 144 (M): N 118.063 118.063 117.531 0.532 RESID 144 (M): CA 57.002 57.002 58.054 -1.052 RESID 144 (M): CB 31.937 31.937 33.758 -1.821 RESID 144 (M): H 7.708 7.708 7.528 0.180 RESID 150 (I): C 175.950 175.950 176.608 -0.658 RESID 150 (I): CA 54.937 54.937 61.809 -6.872 RESID 151 (L): N 121.739 121.739 122.839 -1.100 RESID 151 (L): C 179.081 179.081 177.414 1.667 RESID 151 (L): CA 57.887 57.887 57.247 0.640 RESID 151 (L): CB 40.276 40.276 41.514 -1.238 RESID 151 (L): H 8.088 8.088 8.053 0.035 RESID 152 (D): N 116.919 116.919 115.882 1.037 RESID 152 (D): CA 54.733 54.733 53.421 1.312 RESID 152 (D): CB 37.577 37.577 40.888 -3.311 RESID 152 (D): H 8.280 8.280 8.293 -0.013 RESID 154 (R): C 175.767 175.767 175.817 -0.050 RESID 154 (R): CA 53.765 53.765 53.865 -0.100 RESID 154 (R): CB 31.828 31.828 32.566 -0.739 RESID 155 (Q): N 127.597 127.597 125.497 2.100 RESID 155 (Q): C 177.138 177.138 176.166 0.972 RESID 155 (Q): CA 55.402 55.402 55.864 -0.462 RESID 155 (Q): CB 26.369 26.369 29.003 -2.634 RESID 155 (Q): H 7.702 7.702 7.693 0.009 RESID 156 (G): N 116.971 116.971 113.532 3.439 RESID 156 (G): C 173.487 173.487 174.835 -1.348 RESID 156 (G): CA 44.620 44.620 43.380 1.240 RESID 156 (G): H 9.766 9.766 9.078 0.688 RESID 157 (P): C 177.024 177.024 177.071 -0.047 RESID 157 (P): CA 65.236 65.236 64.659 0.577 RESID 158 (K): N 115.398 115.398 115.006 0.392 RESID 158 (K): C 175.647 175.647 175.850 -0.203 RESID 158 (K): CA 53.552 53.552 54.982 -1.430 RESID 158 (K): CB 31.288 31.288 32.526 -1.238 RESID 158 (K): H 8.449 8.449 8.053 0.396 RESID 159 (E): N 126.015 126.015 123.244 2.771 RESID 159 (E): C 174.613 174.613 174.824 -0.211 RESID 159 (E): CA 53.094 53.094 53.545 -0.451 RESID 159 (E): CB 30.960 30.960 30.350 0.610 RESID 159 (E): H 6.965 6.965 7.578 -0.613 RESID 160 (P): C 177.549 177.549 176.965 0.584 RESID 160 (P): CA 62.981 62.981 63.220 -0.239 RESID 160 (P): CB 31.569 31.569 32.130 -0.561 RESID 161 (F): N 128.330 128.330 124.847 3.483 RESID 161 (F): C 176.802 176.802 176.883 -0.081 RESID 161 (F): CA 62.509 62.509 62.413 0.096 RESID 161 (F): CB 38.425 38.425 39.758 -1.333 RESID 161 (F): H 9.365 9.365 9.160 0.205 RESID 162 (R): N 115.935 115.935 117.447 -1.512 RESID 162 (R): C 177.306 177.306 177.831 -0.525 RESID 162 (R): CA 59.309 59.309 59.132 0.177 RESID 162 (R): CB 28.973 28.973 29.026 -0.053 RESID 162 (R): H 8.955 8.955 8.266 0.689 RESID 163 (D): N 119.341 119.341 120.204 -0.863 RESID 163 (D): C 178.200 178.200 177.676 0.524 RESID 163 (D): CA 56.673 56.673 56.549 0.124 RESID 163 (D): CB 39.404 39.404 40.809 -1.405 RESID 163 (D): H 6.915 6.915 7.715 -0.800 RESID 164 (Y): N 124.517 124.517 121.812 2.705 RESID 164 (Y): C 176.010 176.010 177.586 -1.576 RESID 164 (Y): CA 59.022 59.022 60.798 -1.776 RESID 164 (Y): CB 37.334 37.334 38.165 -0.831 RESID 164 (Y): H 7.449 7.449 7.597 -0.148 RESID 165 (V): N 120.308 120.308 118.875 1.433 RESID 165 (V): C 177.809 177.809 177.730 0.079 RESID 165 (V): CA 66.119 66.119 66.816 -0.697 RESID 165 (V): CB 30.516 30.516 31.076 -0.560 RESID 165 (V): H 8.233 8.233 7.966 0.267 RESID 166 (D): N 118.556 118.556 119.176 -0.620 RESID 166 (D): C 178.967 178.967 178.600 0.367 RESID 166 (D): CA 57.397 57.397 57.416 -0.019 RESID 166 (D): CB 40.402 40.402 40.598 -0.196 RESID 166 (D): H 7.477 7.477 7.745 -0.268 RESID 167 (R): N 119.305 119.305 119.155 0.150 RESID 167 (R): C 179.130 179.130 178.720 0.410 RESID 167 (R): CA 59.632 59.632 59.224 0.408 RESID 167 (R): CB 29.301 29.301 30.170 -0.869 RESID 167 (R): H 7.763 7.763 7.839 -0.076 RESID 168 (F): N 124.615 124.615 121.971 2.644 RESID 168 (F): CA 61.879 61.879 61.166 0.713 RESID 168 (F): H 8.964 8.964 8.595 0.369 RESID 193 (N): C 175.073 175.073 173.901 1.172 RESID 193 (N): CA 52.412 52.412 53.132 -0.720 RESID 193 (N): CB 37.527 37.527 39.167 -1.640 RESID 194 (A): N 124.930 124.930 122.203 2.727 RESID 194 (A): C 175.707 175.707 176.905 -1.198 RESID 194 (A): CA 51.299 51.299 51.825 -0.526 RESID 194 (A): CB 17.885 17.885 19.629 -1.744 RESID 194 (A): H 7.170 7.170 7.409 -0.239 RESID 195 (N): N 119.594 119.594 119.715 -0.121 RESID 195 (N): C 172.979 172.979 175.351 -2.372 RESID 195 (N): CA 50.967 50.967 52.210 -1.243 RESID 195 (N): CB 34.808 34.808 37.647 -2.839 RESID 195 (N): H 8.983 8.983 8.273 0.710 RESID 196 (P): C 178.957 178.957 178.173 0.784 RESID 196 (P): CA 66.313 66.313 66.024 0.289 RESID 196 (P): CB 31.188 31.188 31.792 -0.604 RESID 197 (D): N 115.874 115.874 117.388 -1.514 RESID 197 (D): C 179.114 179.114 178.135 0.979 RESID 197 (D): CA 56.882 56.882 56.558 0.324 RESID 197 (D): CB 40.320 40.320 40.597 -0.277 RESID 197 (D): H 7.625 7.625 9.236 -1.611 RESID 198 (C): N 116.924 116.924 119.318 -2.394 RESID 198 (C): C 176.465 176.465 176.089 0.376 RESID 198 (C): CA 63.169 63.169 61.744 1.425 RESID 198 (C): CB 27.167 27.167 28.326 -1.159 RESID 198 (C): H 8.464 8.464 7.914 0.550 RESID 199 (K): N 122.133 122.133 120.666 1.467 RESID 199 (K): C 178.115 178.115 178.492 -0.377 RESID 199 (K): CA 60.964 60.964 60.058 0.906 RESID 199 (K): CB 31.361 31.361 32.196 -0.835 RESID 199 (K): H 9.412 9.412 8.457 0.955 RESID 200 (T): N 113.262 113.262 114.964 -1.702 RESID 200 (T): C 176.415 176.415 176.559 -0.144 RESID 200 (T): CA 66.219 66.219 66.478 -0.259 RESID 200 (T): CB 68.297 68.297 68.611 -0.314 RESID 200 (T): H 7.494 7.494 7.559 -0.065 RESID 201 (I): N 122.732 122.732 120.827 1.905 RESID 201 (I): C 178.415 178.415 178.251 0.164 RESID 201 (I): CA 63.967 63.967 64.147 -0.180 RESID 201 (I): CB 37.242 37.242 37.845 -0.603 RESID 201 (I): H 6.728 6.728 7.097 -0.369 RESID 202 (L): N 119.251 119.251 120.309 -1.058 RESID 202 (L): C 180.658 180.658 178.918 1.740 RESID 202 (L): CA 57.064 57.064 57.701 -0.637 RESID 202 (L): CB 40.987 40.987 41.417 -0.430 RESID 202 (L): H 8.385 8.385 8.463 -0.078 RESID 203 (K): N 119.240 119.240 118.691 0.549 RESID 203 (K): C 178.347 178.347 177.084 1.263 RESID 203 (K): CA 58.297 58.297 57.995 0.302 RESID 203 (K): CB 30.704 30.704 32.513 -1.809 RESID 203 (K): H 8.395 8.395 8.475 -0.080 RESID 204 (A): N 120.584 120.584 121.141 -0.557 RESID 204 (A): C 178.811 178.811 177.574 1.237 RESID 204 (A): CA 52.939 52.939 51.774 1.165 RESID 204 (A): CB 17.462 17.462 19.310 -1.848 RESID 204 (A): H 7.115 7.115 7.424 -0.309 RESID 205 (L): N 118.684 118.684 120.102 -1.418 RESID 205 (L): C 178.468 178.468 177.808 0.660 RESID 205 (L): CA 55.890 55.890 54.044 1.845 RESID 205 (L): CB 41.404 41.404 42.790 -1.386 RESID 205 (L): H 7.352 7.352 7.184 0.168 RESID 206 (G): N 104.984 104.984 107.543 -2.559 RESID 206 (G): C 171.732 171.732 174.624 -2.892 RESID 206 (G): CA 43.912 43.912 44.178 -0.266 RESID 206 (G): H 7.381 7.381 8.407 -1.026 RESID 207 (P): C 178.227 178.227 177.668 0.559 RESID 207 (P): CA 63.017 63.017 63.824 -0.807 RESID 207 (P): CB 30.945 30.945 32.035 -1.090 RESID 208 (G): N 110.320 110.320 106.522 3.798 RESID 208 (G): C 174.622 174.622 173.531 1.091 RESID 208 (G): CA 44.911 44.911 44.431 0.480 RESID 208 (G): H 8.686 8.686 8.293 0.393 RESID 209 (A): N 123.707 123.707 125.899 -2.192 RESID 209 (A): C 177.737 177.737 177.671 0.066 RESID 209 (A): CA 52.003 52.003 52.293 -0.290 RESID 209 (A): CB 18.744 18.744 19.385 -0.641 RESID 209 (A): H 7.150 7.150 7.814 -0.664 RESID 210 (T): N 113.619 113.619 115.451 -1.832 RESID 210 (T): C 175.876 175.876 176.040 -0.164 RESID 210 (T): CA 60.024 60.024 60.590 -0.566 RESID 210 (T): CB 70.901 70.901 70.662 0.239 RESID 210 (T): H 8.527 8.527 8.146 0.381 RESID 211 (L): N 122.955 122.955 125.204 -2.249 RESID 211 (L): C 179.156 179.156 178.385 0.771 RESID 211 (L): CA 57.708 57.708 58.124 -0.416 RESID 211 (L): CB 40.105 40.105 41.545 -1.440 RESID 211 (L): H 8.744 8.744 8.810 -0.066 RESID 212 (E): N 117.895 117.895 117.532 0.363 RESID 212 (E): C 179.562 179.562 178.974 0.588 RESID 212 (E): CA 59.890 59.890 60.003 -0.113 RESID 212 (E): CB 28.175 28.175 29.062 -0.887 RESID 212 (E): H 8.475 8.475 8.764 -0.289 RESID 213 (E): N 120.952 120.952 120.471 0.481 RESID 213 (E): C 180.145 180.145 178.910 1.235 RESID 213 (E): CA 58.972 58.972 59.202 -0.230 RESID 213 (E): CB 28.702 28.702 29.493 -0.791 RESID 213 (E): H 7.697 7.697 7.544 0.153 RESID 214 (M): N 120.336 120.336 118.897 1.439 RESID 214 (M): C 177.479 177.479 178.456 -0.977 RESID 214 (M): CA 59.799 59.799 59.718 0.081 RESID 214 (M): CB 32.189 32.189 32.648 -0.459 RESID 214 (M): H 8.425 8.425 8.367 0.058 RESID 215 (M): N 117.288 117.288 119.398 -2.110 RESID 215 (M): C 179.727 179.727 178.113 1.614 RESID 215 (M): CA 58.940 58.940 59.681 -0.741 RESID 215 (M): CB 31.779 31.779 32.784 -1.005 RESID 215 (M): H 8.724 8.724 8.413 0.311 RESID 216 (T): N 117.071 117.071 115.303 1.768 RESID 216 (T): C 176.723 176.723 177.237 -0.514 RESID 216 (T): CA 66.075 66.075 66.646 -0.571 RESID 216 (T): CB 68.086 68.086 68.660 -0.574 RESID 216 (T): H 8.249 8.249 7.958 0.291 RESID 217 (A): N 123.326 123.326 124.638 -1.312 RESID 217 (A): C 179.598 179.598 178.577 1.021 RESID 217 (A): CA 54.428 54.428 54.425 0.003 RESID 217 (A): CB 18.026 18.026 18.567 -0.541 RESID 217 (A): H 7.888 7.888 8.192 -0.304 RESID 218 (C): N 111.345 111.345 116.328 -4.983 RESID 218 (C): C 175.569 175.569 173.946 1.623 RESID 218 (C): CA 59.945 59.945 58.317 1.628 RESID 218 (C): CB 27.627 27.627 28.319 -0.692 RESID 218 (C): H 7.323 7.323 7.671 -0.348 RESID 219 (Q): N 122.489 122.489 121.403 1.086 RESID 219 (Q): C 176.515 176.515 176.305 0.210 RESID 219 (Q): CA 57.867 57.867 57.270 0.598 RESID 219 (Q): CB 27.685 27.685 28.930 -1.245 RESID 219 (Q): H 7.449 7.449 7.398 0.051 RESID 220 (G): N 109.961 109.961 114.058 -4.097 RESID 220 (G): C 174.537 174.537 174.076 0.461 RESID 220 (G): CA 44.908 44.908 45.462 -0.554 RESID 220 (G): H 8.537 8.537 8.710 -0.173 N HA C CA CB H RESID 3 (V): -3.398 ----- -0.152 -1.737 -1.963 -0.153 RESID 4 (Q): 0.487 ----- 1.235 -0.021 -0.910 -0.229 RESID 5 (N): 1.671 ----- -0.435 -2.711 -1.395 -0.050 RESID 6 (L): -4.412 ----- 0.299 -0.016 -0.450 -0.580 RESID 7 (Q): -0.883 ----- -0.192 -0.001 -1.047 -0.500 RESID 8 (G): 2.006 ----- 0.261 -0.178 ----- 0.472 RESID 9 (Q): 1.344 ----- -0.446 -1.131 -0.403 -0.183 RESID 10 (M): -1.340 ----- -0.617 -0.211 -0.577 -0.210 RESID 11 (V): 4.476 ----- 0.275 0.811 -0.932 0.187 RESID 12 (H): -0.487 ----- ----- 1.016 1.086 0.004 RESID 13 (Q): -1.014 ----- 0.050 -0.406 0.675 0.154 RESID 14 (A): -2.769 ----- 0.138 -0.483 -1.554 -0.017 RESID 15 (I): -1.151 ----- -2.003 0.031 -0.609 -0.317 RESID 16 (S): 1.282 ----- 0.014 -1.301 -0.392 0.003 RESID 17 (P): ----- ----- 0.626 -0.369 -0.635 ----- RESID 18 (R): 0.543 ----- 0.665 0.163 -0.471 -0.550 RESID 19 (T): 1.336 ----- -0.892 -0.946 -0.855 -0.163 RESID 20 (L): -0.527 ----- -0.799 -0.694 -1.357 -0.570 RESID 21 (N): -1.305 ----- -0.092 -0.865 -0.565 0.190 RESID 22 (A): -1.275 ----- ----- -0.637 -0.708 -0.356 RESID 23 (W): ----- ----- -2.196 -2.089 ----- ----- RESID 24 (V): -0.066 ----- 0.217 0.146 -0.511 0.081 RESID 25 (K): -3.138 ----- -0.313 -1.032 -1.543 0.151 RESID 26 (V): ----- ----- -0.362 -1.176 ----- ----- RESID 27 (V): 1.273 ----- 1.065 -0.812 ----- -0.099 RESID 28 (E): 1.219 ----- -0.949 -0.487 -0.387 0.576 RESID 29 (E): -1.236 ----- 0.106 0.578 -0.111 -0.142 RESID 30 (K): -3.923 ----- 1.150 0.825 1.187 0.010 RESID 31 (A): -0.151 ----- -3.122 -1.707 -1.843 0.377 RESID 32 (F): -2.531 ----- 0.209 1.284 -1.486 -1.333 RESID 33 (S): -3.660 ----- -1.019 -1.174 -0.716 -0.478 RESID 34 (P): ----- ----- 0.311 0.384 -0.864 ----- RESID 35 (E): -0.673 ----- -1.472 -0.645 0.242 -0.369 RESID 36 (V): -2.695 ----- -0.920 -1.435 -0.898 0.222 RESID 37 (I): -0.861 ----- 0.411 0.181 -1.471 -0.088 RESID 38 (P): ----- ----- 1.154 -1.012 -1.944 ----- RESID 39 (M): -0.214 ----- -1.006 0.234 -0.566 -0.511 RESID 40 (F): -0.005 ----- 1.473 -0.160 -1.225 -0.194 RESID 41 (S): -0.409 ----- -0.570 1.059 ----- 0.198 RESID 42 (A): -2.305 ----- 0.295 -0.146 -1.520 0.137 RESID 43 (L): ----- ----- -1.085 -0.851 ----- ----- RESID 44 (S): -1.186 ----- 1.281 -1.091 -0.168 -0.264 RESID 45 (E): 3.224 ----- 0.673 0.021 -1.215 -0.153 RESID 46 (G): 5.031 ----- 0.449 0.159 ----- 0.684 RESID 47 (A): -4.340 ----- 1.188 0.696 -0.068 -0.035 RESID 48 (T): -6.411 ----- 0.088 -0.192 0.218 0.560 RESID 49 (P): ----- ----- -1.783 0.482 -1.896 ----- RESID 50 (Q): -0.600 ----- 0.926 0.729 0.128 0.053 RESID 51 (D): 0.342 ----- -0.757 -0.078 0.106 0.272 RESID 52 (L): 0.711 ----- -0.133 -0.455 -2.392 -0.286 RESID 53 (N): 1.125 ----- 0.633 -0.012 -1.753 0.187 RESID 54 (T): 2.523 ----- 0.643 -0.425 -1.032 0.344 RESID 55 (M): 0.480 ----- 0.007 2.400 0.564 -0.077 RESID 56 (L): -0.094 ----- -0.386 0.214 -1.096 0.399 RESID 57 (N): -1.597 ----- -0.669 -1.237 -0.817 -0.237 RESID 58 (T): -2.632 ----- -0.835 -1.299 -0.180 -0.292 RESID 59 (V): 4.332 ----- -0.329 2.237 -0.864 -0.338 RESID 60 (G): 2.237 ----- -0.754 -2.411 ----- 0.690 RESID 61 (G): 1.034 ----- -1.406 -0.969 ----- -0.067 RESID 62 (H): -3.758 ----- ----- -0.075 0.234 0.606 RESID 63 (Q): -4.816 ----- 1.696 1.109 -0.469 0.331 RESID 64 (A): -0.956 ----- 1.630 0.036 -0.982 0.144 RESID 65 (A): 1.567 ----- 0.234 -0.510 -0.982 -0.072 RESID 66 (M): -2.784 ----- 1.346 -2.734 -2.934 -0.151 RESID 67 (Q): 0.996 ----- -0.074 -0.631 -1.588 0.037 RESID 68 (M): 0.747 ----- 0.687 0.831 -0.242 -0.182 RESID 69 (L): 3.143 ----- -0.499 0.410 -0.399 -0.177 RESID 70 (K): -0.761 ----- 0.434 -1.043 -1.412 -0.051 RESID 71 (E): 0.746 ----- 0.466 -0.451 -1.168 0.247 RESID 72 (T): 0.466 ----- -0.750 0.172 -0.615 0.057 RESID 73 (I): 0.819 ----- -0.368 0.801 -0.951 -0.211 RESID 74 (N): -1.401 ----- 1.112 -0.933 -1.234 -0.482 RESID 75 (E): 1.502 ----- 0.551 -0.438 -1.167 0.034 RESID 76 (E): 1.571 ----- 0.979 -0.458 -2.113 -0.004 RESID 77 (A): 3.047 ----- -0.663 -0.447 -1.283 0.375 RESID 78 (A): -0.900 ----- 1.385 -0.756 -1.471 -0.281 RESID 79 (E): 2.406 ----- -0.070 -0.875 -1.508 0.081 RESID 80 (W): -0.881 ----- 1.678 0.844 -0.958 -0.326 RESID 81 (D): 0.506 ----- 0.242 0.200 -1.484 -0.007 RESID 82 (R): 2.108 ----- -0.164 0.715 -0.426 0.400 RESID 83 (L): -1.493 ----- 0.008 -1.426 -1.117 -0.258 RESID 84 (H): 1.233 ----- ----- -0.067 -1.936 -0.258 RESID 85 (P): ----- ----- 0.799 0.313 -1.308 ----- RESID 86 (V): 0.141 ----- 1.277 -0.994 -0.079 -0.167 RESID 87 (H): -0.137 ----- ----- -0.007 -1.751 0.293 RESID 88 (A): -1.072 ----- -0.371 -0.752 -1.160 -0.016 RESID 89 (G): -0.080 ----- -1.838 -0.067 ----- -0.319 RESID 90 (P): ----- ----- 0.617 0.073 -1.170 ----- RESID 91 (I): 0.682 ----- -0.554 0.860 0.131 0.104 RESID 92 (A): 0.241 ----- -1.826 -1.017 -1.528 -0.216 RESID 93 (P): ----- ----- 0.958 -1.045 -1.236 ----- RESID 94 (G): 8.138 ----- 0.711 0.114 ----- 0.419 RESID 95 (Q): 1.145 ----- 0.477 -0.460 -2.813 -0.078 RESID 96 (M): 1.901 ----- 0.091 0.425 -0.778 0.004 RESID 97 (R): 1.458 ----- -1.098 -1.222 -1.688 0.167 RESID 98 (E): 0.680 ----- -0.691 -0.642 -0.791 -0.130 RESID 99 (P): ----- ----- 1.093 0.290 ----- ----- RESID 100 (R): 0.777 ----- 0.314 -2.150 -2.961 1.276 RESID 101 (G): 8.842 ----- 0.198 0.258 ----- 2.236 RESID 102 (S): -0.040 ----- 0.588 -0.124 -0.894 0.842 RESID 103 (D): 0.061 ----- 1.835 -0.648 0.253 -0.051 RESID 104 (I): 7.115 ----- -3.799 1.275 -1.683 -0.041 RESID 105 (A): -5.667 ----- -0.322 -1.471 -1.541 -0.631 RESID 106 (G): -4.308 ----- -1.761 -0.801 ----- -0.354 RESID 107 (T): -1.909 ----- 1.149 -1.428 -0.844 0.219 RESID 108 (T): -5.325 ----- -0.996 -0.987 -0.888 -0.485 RESID 109 (S): -4.267 ----- 0.714 -3.974 -0.101 -0.959 RESID 110 (T): -3.619 ----- 0.395 -2.189 0.591 0.478 RESID 111 (L): -2.287 ----- -0.064 -1.034 -1.518 0.193 RESID 112 (Q): -3.269 ----- 1.933 -0.240 -0.711 -0.731 RESID 113 (E): 3.212 ----- -1.378 -1.101 -0.441 -0.932 RESID 114 (Q): -1.267 ----- -0.360 0.268 -1.906 -0.284 RESID 115 (I): -1.321 ----- 0.986 1.343 0.562 -0.062 RESID 116 (G): 3.100 ----- 0.303 -0.079 ----- -0.058 RESID 117 (W): 1.034 ----- 0.599 2.941 -2.831 0.479 RESID 118 (M): -1.471 ----- 0.291 0.522 1.674 0.134 RESID 119 (T): -6.377 ----- -0.457 -1.662 0.258 0.010 RESID 120 (H): 1.327 ----- ----- 0.724 -3.517 -0.440 RESID 121 (N): -0.595 ----- -0.737 -2.490 -0.176 0.019 RESID 123 (P): ----- ----- 1.467 0.415 -0.485 ----- RESID 124 (I): 0.860 ----- 1.466 1.530 -0.682 -0.473 RESID 125 (P): ----- ----- -0.262 0.349 -2.035 ----- RESID 126 (V): -3.787 ----- -0.667 0.066 -1.089 1.055 RESID 127 (G): -1.580 ----- -1.012 -0.498 ----- -0.694 RESID 128 (E): -0.476 ----- 0.879 -1.240 -0.864 -0.037 RESID 129 (I): 1.683 ----- -1.499 1.154 0.672 -0.048 RESID 130 (Y): -2.939 ----- 0.914 -4.501 -1.962 -0.549 RESID 131 (K): -2.700 ----- -0.861 0.221 -1.110 0.066 RESID 132 (R): -1.738 ----- 0.577 -0.347 -1.668 -0.350 RESID 133 (W): 3.668 ----- -0.521 -0.860 -0.131 0.304 RESID 134 (I): -0.638 ----- -0.045 -0.833 -0.571 0.446 RESID 135 (I): 1.560 ----- 0.368 0.385 -1.132 0.590 RESID 136 (L): 1.990 ----- 1.822 0.377 -1.081 -0.027 RESID 137 (G): 1.530 ----- -0.588 -0.099 ----- 0.110 RESID 138 (L): 0.500 ----- 0.155 -0.211 -0.595 0.987 RESID 139 (N): 0.532 ----- 0.446 0.235 0.344 0.283 RESID 140 (K): -0.833 ----- -0.086 0.152 -0.748 -0.046 RESID 141 (I): 0.426 ----- 0.423 -0.562 -0.615 -0.121 RESID 142 (V): 0.485 ----- 1.526 -0.430 -0.272 0.228 RESID 143 (R): -1.418 ----- -0.773 -0.393 -1.065 -0.465 RESID 144 (M): 0.532 ----- ----- -1.052 -1.821 0.180 RESID 150 (I): ----- ----- -0.658 -6.872 ----- ----- RESID 151 (L): -1.100 ----- 1.667 0.640 -1.238 0.035 RESID 152 (D): 1.037 ----- ----- 1.312 -3.311 -0.013 RESID 154 (R): ----- ----- -0.050 -0.100 -0.739 ----- RESID 155 (Q): 2.100 ----- 0.972 -0.462 -2.634 0.009 RESID 156 (G): 3.439 ----- -1.348 1.240 ----- 0.688 RESID 157 (P): ----- ----- -0.047 0.577 ----- ----- RESID 158 (K): 0.392 ----- -0.203 -1.430 -1.238 0.396 RESID 159 (E): 2.771 ----- -0.211 -0.451 0.610 -0.613 RESID 160 (P): ----- ----- 0.584 -0.239 -0.561 ----- RESID 161 (F): 3.483 ----- -0.081 0.096 -1.333 0.205 RESID 162 (R): -1.512 ----- -0.525 0.177 -0.053 0.689 RESID 163 (D): -0.863 ----- 0.524 0.124 -1.405 -0.800 RESID 164 (Y): 2.705 ----- -1.576 -1.776 -0.831 -0.148 RESID 165 (V): 1.433 ----- 0.079 -0.697 -0.560 0.267 RESID 166 (D): -0.620 ----- 0.367 -0.019 -0.196 -0.268 RESID 167 (R): 0.150 ----- 0.410 0.408 -0.869 -0.076 RESID 168 (F): 2.644 ----- ----- 0.713 ----- 0.369 RESID 193 (N): ----- ----- 1.172 -0.720 -1.640 ----- RESID 194 (A): 2.727 ----- -1.198 -0.526 -1.744 -0.239 RESID 195 (N): -0.121 ----- -2.372 -1.243 -2.839 0.710 RESID 196 (P): ----- ----- 0.784 0.289 -0.604 ----- RESID 197 (D): -1.514 ----- 0.979 0.324 -0.277 -1.611 RESID 198 (C): -2.394 ----- 0.376 1.425 -1.159 0.550 RESID 199 (K): 1.467 ----- -0.377 0.906 -0.835 0.955 RESID 200 (T): -1.702 ----- -0.144 -0.259 -0.314 -0.065 RESID 201 (I): 1.905 ----- 0.164 -0.180 -0.603 -0.369 RESID 202 (L): -1.058 ----- 1.740 -0.637 -0.430 -0.078 RESID 203 (K): 0.549 ----- 1.263 0.302 -1.809 -0.080 RESID 204 (A): -0.557 ----- 1.237 1.165 -1.848 -0.309 RESID 205 (L): -1.418 ----- 0.660 1.845 -1.386 0.168 RESID 206 (G): -2.559 ----- -2.892 -0.266 ----- -1.026 RESID 207 (P): ----- ----- 0.559 -0.807 -1.090 ----- RESID 208 (G): 3.798 ----- 1.091 0.480 ----- 0.393 RESID 209 (A): -2.192 ----- 0.066 -0.290 -0.641 -0.664 RESID 210 (T): -1.832 ----- -0.164 -0.566 0.239 0.381 RESID 211 (L): -2.249 ----- 0.771 -0.416 -1.440 -0.066 RESID 212 (E): 0.363 ----- 0.588 -0.113 -0.887 -0.289 RESID 213 (E): 0.481 ----- 1.235 -0.230 -0.791 0.153 RESID 214 (M): 1.439 ----- -0.977 0.081 -0.459 0.058 RESID 215 (M): -2.110 ----- 1.614 -0.741 -1.005 0.311 RESID 216 (T): 1.768 ----- -0.514 -0.571 -0.574 0.291 RESID 217 (A): -1.312 ----- 1.021 0.003 -0.541 -0.304 RESID 218 (C): -4.983 ----- 1.623 1.628 -0.692 -0.348 RESID 219 (Q): 1.086 ----- 0.210 0.598 -1.245 0.051 RESID 220 (G): -4.097 ----- 0.461 -0.554 ----- -0.173 DATA CS_STAT_INFO N RMS: 2.468 ppm Count: 168 Average Difference: 0.124 +/- 2.472 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.004 ppm Count: 179 Average Difference: -0.071 +/- 1.004 ppm DATA CS_STAT_INFO CA RMS: 1.150 ppm Count: 188 Average Difference: 0.282 +/- 1.118 ppm DATA CS_STAT_INFO CB RMS: 1.265 ppm Count: 164 Average Difference: 0.933 +/- 0.857 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 168 Average Difference: 0.006 +/- 0.455 ppm ############################################################################ For conformer 90: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 117.036 4.761 RESID 2 (I): C 175.076 175.076 174.555 0.521 RESID 2 (I): CA 60.065 60.065 59.976 0.089 RESID 2 (I): CB 36.922 36.922 41.150 -4.228 RESID 2 (I): H 8.833 8.833 8.091 0.742 RESID 3 (V): N 123.386 123.386 124.078 -0.692 RESID 3 (V): C 173.600 173.600 173.824 -0.224 RESID 3 (V): CA 58.889 58.889 59.655 -0.766 RESID 3 (V): CB 34.329 34.329 36.204 -1.875 RESID 3 (V): H 8.866 8.866 9.006 -0.140 RESID 4 (Q): N 122.509 122.509 123.855 -1.346 RESID 4 (Q): C 176.878 176.878 175.719 1.159 RESID 4 (Q): CA 54.598 54.598 54.678 -0.080 RESID 4 (Q): CB 29.830 29.830 30.835 -1.005 RESID 4 (Q): H 8.295 8.295 8.603 -0.308 RESID 5 (N): N 124.919 124.919 123.420 1.499 RESID 5 (N): C 177.265 177.265 177.128 0.137 RESID 5 (N): CA 50.735 50.735 53.625 -2.890 RESID 5 (N): CB 38.044 38.044 39.098 -1.054 RESID 5 (N): H 8.826 8.826 8.950 -0.124 RESID 6 (L): N 119.054 119.054 122.460 -3.406 RESID 6 (L): C 178.117 178.117 176.956 1.161 RESID 6 (L): CA 57.091 57.091 57.489 -0.397 RESID 6 (L): CB 40.486 40.486 41.964 -1.478 RESID 6 (L): H 8.122 8.122 8.680 -0.558 RESID 7 (Q): N 116.418 116.418 117.226 -0.808 RESID 7 (Q): C 176.219 176.219 176.360 -0.141 RESID 7 (Q): CA 55.744 55.744 55.396 0.348 RESID 7 (Q): CB 27.704 27.704 27.811 -0.107 RESID 7 (Q): H 7.508 7.508 7.925 -0.417 RESID 8 (G): N 108.195 108.195 105.832 2.363 RESID 8 (G): C 174.173 174.173 174.101 0.072 RESID 8 (G): CA 44.989 44.989 45.094 -0.105 RESID 8 (G): H 8.030 8.030 7.552 0.478 RESID 9 (Q): N 120.479 120.479 119.119 1.360 RESID 9 (Q): C 175.131 175.131 175.344 -0.213 RESID 9 (Q): CA 53.889 53.889 55.344 -1.455 RESID 9 (Q): CB 28.735 28.735 29.319 -0.584 RESID 9 (Q): H 7.856 7.856 8.002 -0.146 RESID 10 (M): N 121.290 121.290 122.564 -1.274 RESID 10 (M): C 175.928 175.928 176.407 -0.479 RESID 10 (M): CA 53.759 53.759 54.529 -0.770 RESID 10 (M): CB 30.347 30.347 31.656 -1.309 RESID 10 (M): H 8.403 8.403 8.638 -0.235 RESID 11 (V): N 120.364 120.364 119.374 0.990 RESID 11 (V): C 174.208 174.208 174.318 -0.110 RESID 11 (V): CA 59.235 59.235 58.944 0.291 RESID 11 (V): CB 34.606 34.606 35.353 -0.748 RESID 11 (V): H 9.036 9.036 8.886 0.150 RESID 12 (H): N 121.877 121.877 117.885 3.992 RESID 12 (H): CA 56.827 56.827 53.971 2.856 RESID 12 (H): CB 31.713 31.713 30.326 1.387 RESID 12 (H): H 8.642 8.642 7.999 0.643 RESID 13 (Q): N 126.102 126.102 124.551 1.551 RESID 13 (Q): C 173.703 173.703 174.531 -0.828 RESID 13 (Q): CA 53.626 53.626 54.223 -0.597 RESID 13 (Q): CB 31.524 31.524 30.361 1.163 RESID 13 (Q): H 7.905 7.905 8.166 -0.261 RESID 14 (A): N 125.798 125.798 128.486 -2.688 RESID 14 (A): C 178.115 178.115 178.079 0.036 RESID 14 (A): CA 51.739 51.739 52.043 -0.304 RESID 14 (A): CB 18.009 18.009 19.617 -1.608 RESID 14 (A): H 8.248 8.248 8.384 -0.136 RESID 15 (I): N 121.853 121.853 118.973 2.880 RESID 15 (I): C 174.670 174.670 176.235 -1.565 RESID 15 (I): CA 61.604 61.604 61.135 0.469 RESID 15 (I): CB 37.613 37.613 37.596 0.017 RESID 15 (I): H 8.207 8.207 8.409 -0.202 RESID 16 (S): N 123.681 123.681 120.919 2.762 RESID 16 (S): C 174.298 174.298 174.458 -0.160 RESID 16 (S): CA 55.823 55.823 56.894 -1.071 RESID 16 (S): CB 63.057 63.057 64.325 -1.268 RESID 16 (S): H 8.391 8.391 8.264 0.127 RESID 17 (P): C 178.827 178.827 178.045 0.782 RESID 17 (P): CA 65.038 65.038 65.135 -0.097 RESID 17 (P): CB 31.142 31.142 31.859 -0.717 RESID 18 (R): N 116.467 116.467 116.337 0.130 RESID 18 (R): C 179.351 179.351 178.395 0.956 RESID 18 (R): CA 58.853 58.853 60.315 -1.462 RESID 18 (R): CB 28.926 28.926 29.885 -0.959 RESID 18 (R): H 7.914 7.914 7.734 0.180 RESID 19 (T): N 119.838 119.838 115.568 4.270 RESID 19 (T): C 175.796 175.796 176.361 -0.565 RESID 19 (T): CA 65.919 65.919 65.794 0.124 RESID 19 (T): CB 67.762 67.762 68.348 -0.586 RESID 19 (T): H 7.620 7.620 7.350 0.270 RESID 20 (L): N 121.383 121.383 123.055 -1.672 RESID 20 (L): C 178.591 178.591 179.629 -1.038 RESID 20 (L): CA 57.802 57.802 58.108 -0.305 RESID 20 (L): CB 40.426 40.426 41.699 -1.273 RESID 20 (L): H 7.963 7.963 8.564 -0.601 RESID 21 (N): N 116.284 116.284 117.507 -1.223 RESID 21 (N): C 177.526 177.526 177.695 -0.169 RESID 21 (N): CA 55.679 55.679 56.216 -0.537 RESID 21 (N): CB 37.657 37.657 38.047 -0.390 RESID 21 (N): H 8.518 8.518 8.331 0.187 RESID 22 (A): N 122.464 122.464 123.689 -1.225 RESID 22 (A): CA 54.486 54.486 55.209 -0.723 RESID 22 (A): CB 17.409 17.409 18.164 -0.755 RESID 22 (A): H 7.686 7.686 8.029 -0.343 RESID 23 (W): C 175.906 175.906 178.196 -2.290 RESID 23 (W): CA 58.118 58.118 60.295 -2.177 RESID 24 (V): N 118.364 118.364 118.301 0.063 RESID 24 (V): C 178.306 178.306 178.094 0.212 RESID 24 (V): CA 66.121 66.121 65.935 0.186 RESID 24 (V): CB 30.675 30.675 31.412 -0.737 RESID 24 (V): H 8.211 8.211 8.136 0.075 RESID 25 (K): N 118.058 118.058 121.110 -3.052 RESID 25 (K): C 178.704 178.704 179.027 -0.323 RESID 25 (K): CA 58.386 58.386 59.366 -0.980 RESID 25 (K): CB 30.792 30.792 32.378 -1.586 RESID 25 (K): H 7.664 7.664 7.567 0.097 RESID 26 (V): C 177.469 177.469 177.946 -0.477 RESID 26 (V): CA 65.601 65.601 66.751 -1.150 RESID 27 (V): N 120.450 120.450 119.252 1.198 RESID 27 (V): C 179.017 179.017 177.693 1.324 RESID 27 (V): CA 65.332 65.332 66.112 -0.780 RESID 27 (V): H 7.267 7.267 7.386 -0.119 RESID 28 (E): N 120.013 120.013 118.659 1.354 RESID 28 (E): C 178.548 178.548 179.505 -0.957 RESID 28 (E): CA 58.829 58.829 59.203 -0.374 RESID 28 (E): CB 28.996 28.996 29.444 -0.448 RESID 28 (E): H 8.152 8.152 7.535 0.617 RESID 29 (E): N 116.341 116.341 118.270 -1.929 RESID 29 (E): C 178.425 178.425 178.578 -0.153 RESID 29 (E): CA 58.074 58.074 57.835 0.239 RESID 29 (E): CB 29.963 29.963 30.207 -0.244 RESID 29 (E): H 8.016 8.016 8.052 -0.036 RESID 30 (K): N 115.917 115.917 120.042 -4.125 RESID 30 (K): C 176.723 176.723 175.649 1.074 RESID 30 (K): CA 54.979 54.979 54.097 0.882 RESID 30 (K): CB 31.428 31.428 30.218 1.210 RESID 30 (K): H 8.305 8.305 8.311 -0.006 RESID 31 (A): N 123.568 123.568 123.202 0.366 RESID 31 (A): C 174.002 174.002 176.682 -2.680 RESID 31 (A): CA 52.659 52.659 54.492 -1.833 RESID 31 (A): CB 16.561 16.561 18.517 -1.956 RESID 31 (A): H 7.776 7.776 7.283 0.493 RESID 32 (F): N 113.734 113.734 116.635 -2.901 RESID 32 (F): C 174.655 174.655 174.667 -0.012 RESID 32 (F): CA 57.609 57.609 55.867 1.742 RESID 32 (F): CB 36.684 36.684 38.310 -1.626 RESID 32 (F): H 7.165 7.165 8.202 -1.037 RESID 33 (S): N 114.771 114.771 118.280 -3.509 RESID 33 (S): C 173.330 173.330 174.411 -1.081 RESID 33 (S): CA 56.575 56.575 57.199 -0.624 RESID 33 (S): CB 62.710 62.710 62.941 -0.231 RESID 33 (S): H 7.103 7.103 7.522 -0.419 RESID 34 (P): C 178.587 178.587 178.431 0.156 RESID 34 (P): CA 65.758 65.758 65.551 0.207 RESID 34 (P): CB 30.853 30.853 31.852 -0.999 RESID 35 (E): N 116.146 116.146 115.983 0.163 RESID 35 (E): C 177.344 177.344 178.722 -1.378 RESID 35 (E): CA 58.325 58.325 59.093 -0.768 RESID 35 (E): CB 28.896 28.896 28.764 0.132 RESID 35 (E): H 8.524 8.524 8.837 -0.313 RESID 36 (V): N 117.234 117.234 119.898 -2.664 RESID 36 (V): C 176.812 176.812 177.744 -0.932 RESID 36 (V): CA 64.662 64.662 66.118 -1.456 RESID 36 (V): CB 30.815 30.815 31.722 -0.907 RESID 36 (V): H 8.182 8.182 7.971 0.211 RESID 37 (I): N 119.576 119.576 120.443 -0.867 RESID 37 (I): C 175.364 175.364 174.962 0.402 RESID 37 (I): CA 67.294 67.294 67.120 0.174 RESID 37 (I): CB 34.073 34.073 35.546 -1.473 RESID 37 (I): H 7.438 7.438 7.530 -0.092 RESID 38 (P): C 180.208 180.208 178.868 1.340 RESID 38 (P): CA 64.949 64.949 66.039 -1.090 RESID 38 (P): CB 29.647 29.647 31.413 -1.766 RESID 39 (M): N 116.366 116.366 117.197 -0.831 RESID 39 (M): C 177.328 177.328 178.424 -1.096 RESID 39 (M): CA 57.774 57.774 57.737 0.037 RESID 39 (M): CB 31.107 31.107 31.845 -0.738 RESID 39 (M): H 7.018 7.018 7.615 -0.597 RESID 40 (F): N 120.980 120.980 120.447 0.533 RESID 40 (F): C 178.739 178.739 177.733 1.006 RESID 40 (F): CA 61.458 61.458 61.304 0.154 RESID 40 (F): CB 37.615 37.615 38.802 -1.187 RESID 40 (F): H 8.748 8.748 8.840 -0.092 RESID 41 (S): N 114.837 114.837 115.478 -0.641 RESID 41 (S): C 175.784 175.784 176.419 -0.635 RESID 41 (S): CA 61.979 61.979 60.892 1.087 RESID 41 (S): H 8.327 8.327 8.062 0.265 RESID 42 (A): N 122.409 122.409 124.559 -2.150 RESID 42 (A): C 180.423 180.423 180.080 0.343 RESID 42 (A): CA 54.191 54.191 54.696 -0.505 RESID 42 (A): CB 17.418 17.418 18.632 -1.214 RESID 42 (A): H 7.703 7.703 7.530 0.173 RESID 43 (L): C 176.663 176.663 177.635 -0.972 RESID 43 (L): CA 55.701 55.701 57.004 -1.303 RESID 44 (S): N 109.630 109.630 110.170 -0.540 RESID 44 (S): C 174.789 174.789 174.112 0.677 RESID 44 (S): CA 57.060 57.060 57.355 -0.295 RESID 44 (S): CB 62.801 62.801 63.269 -0.468 RESID 44 (S): H 7.083 7.083 7.387 -0.304 RESID 45 (E): N 125.573 125.573 123.074 2.499 RESID 45 (E): C 178.209 178.209 176.989 1.220 RESID 45 (E): CA 57.828 57.828 57.888 -0.060 RESID 45 (E): CB 28.286 28.286 29.762 -1.476 RESID 45 (E): H 7.005 7.005 7.029 -0.024 RESID 46 (G): N 115.883 115.883 111.780 4.103 RESID 46 (G): C 174.335 174.335 174.040 0.295 RESID 46 (G): CA 45.438 45.438 44.999 0.439 RESID 46 (G): H 9.218 9.218 8.460 0.758 RESID 47 (A): N 120.289 120.289 124.892 -4.603 RESID 47 (A): C 178.457 178.457 177.269 1.188 RESID 47 (A): CA 52.699 52.699 52.024 0.675 RESID 47 (A): CB 19.300 19.300 19.426 -0.126 RESID 47 (A): H 7.425 7.425 7.503 -0.078 RESID 48 (T): N 109.456 109.456 116.187 -6.731 RESID 48 (T): C 174.625 174.625 174.551 0.074 RESID 48 (T): CA 59.497 59.497 60.413 -0.916 RESID 48 (T): CB 68.913 68.913 68.316 0.597 RESID 48 (T): H 8.714 8.714 8.087 0.627 RESID 49 (P): C 176.943 176.943 178.390 -1.447 RESID 49 (P): CA 66.751 66.751 66.389 0.362 RESID 49 (P): CB 29.736 29.736 31.602 -1.865 RESID 50 (Q): N 116.430 116.430 117.546 -1.116 RESID 50 (Q): C 178.919 178.919 177.839 1.080 RESID 50 (Q): CA 59.693 59.693 59.070 0.623 RESID 50 (Q): CB 28.084 28.084 27.947 0.137 RESID 50 (Q): H 8.343 8.343 7.927 0.416 RESID 51 (D): N 120.777 120.777 120.945 -0.168 RESID 51 (D): C 178.224 178.224 178.991 -0.767 RESID 51 (D): CA 57.243 57.243 57.316 -0.073 RESID 51 (D): CB 40.659 40.659 40.419 0.240 RESID 51 (D): H 7.911 7.911 7.664 0.247 RESID 52 (L): N 120.348 120.348 119.320 1.028 RESID 52 (L): C 178.982 178.982 178.903 0.079 RESID 52 (L): CA 57.719 57.719 57.979 -0.260 RESID 52 (L): CB 39.370 39.370 41.782 -2.412 RESID 52 (L): H 8.047 8.047 8.366 -0.319 RESID 53 (N): N 118.184 118.184 117.477 0.707 RESID 53 (N): C 178.149 178.149 177.479 0.670 RESID 53 (N): CA 56.040 56.040 55.916 0.124 RESID 53 (N): CB 36.716 36.716 37.357 -0.641 RESID 53 (N): H 8.598 8.598 8.427 0.171 RESID 54 (T): N 120.221 120.221 117.874 2.347 RESID 54 (T): C 177.093 177.093 176.718 0.375 RESID 54 (T): CA 66.747 66.747 66.388 0.359 RESID 54 (T): CB 67.605 67.605 68.880 -1.275 RESID 54 (T): H 8.376 8.376 7.935 0.441 RESID 55 (M): N 120.351 120.351 119.482 0.869 RESID 55 (M): C 179.471 179.471 178.890 0.581 RESID 55 (M): CA 59.922 59.922 57.992 1.930 RESID 55 (M): CB 32.091 32.091 31.730 0.361 RESID 55 (M): H 7.899 7.899 7.919 -0.020 RESID 56 (L): N 121.056 121.056 119.088 1.968 RESID 56 (L): C 178.977 178.977 179.740 -0.763 RESID 56 (L): CA 57.792 57.792 57.416 0.376 RESID 56 (L): CB 40.223 40.223 41.498 -1.275 RESID 56 (L): H 8.531 8.531 7.958 0.573 RESID 57 (N): N 116.462 116.462 118.526 -2.064 RESID 57 (N): C 177.102 177.102 177.892 -0.790 RESID 57 (N): CA 54.773 54.773 56.538 -1.766 RESID 57 (N): CB 37.592 37.592 38.743 -1.151 RESID 57 (N): H 8.376 8.376 8.629 -0.253 RESID 58 (T): N 111.759 111.759 115.615 -3.856 RESID 58 (T): C 174.958 174.958 175.758 -0.800 RESID 58 (T): CA 63.640 63.640 65.367 -1.727 RESID 58 (T): CB 69.069 69.069 69.158 -0.089 RESID 58 (T): H 7.485 7.485 7.880 -0.395 RESID 59 (V): N 120.111 120.111 116.378 3.733 RESID 59 (V): C 175.994 175.994 176.132 -0.138 RESID 59 (V): CA 62.564 62.564 59.826 2.738 RESID 59 (V): CB 30.523 30.523 30.827 -0.304 RESID 59 (V): H 7.304 7.304 7.554 -0.250 RESID 60 (G): N 113.268 113.268 111.089 2.179 RESID 60 (G): C 174.472 174.472 175.236 -0.764 RESID 60 (G): CA 44.892 44.892 47.164 -2.272 RESID 60 (G): H 8.192 8.192 7.467 0.725 RESID 61 (G): N 108.982 108.982 107.984 0.998 RESID 61 (G): C 173.931 173.931 175.336 -1.405 RESID 61 (G): CA 44.891 44.891 45.832 -0.941 RESID 61 (G): H 8.208 8.208 8.267 -0.059 RESID 62 (H): N 119.366 119.366 122.515 -3.149 RESID 62 (H): CA 55.375 55.375 55.602 -0.227 RESID 62 (H): CB 28.338 28.338 28.171 0.167 RESID 62 (H): H 8.250 8.250 7.553 0.697 RESID 63 (Q): N 120.109 120.109 125.707 -5.598 RESID 63 (Q): C 178.616 178.616 176.932 1.684 RESID 63 (Q): CA 60.120 60.120 59.717 0.403 RESID 63 (Q): CB 27.520 27.520 28.806 -1.286 RESID 63 (Q): H 8.314 8.314 7.888 0.426 RESID 64 (A): N 122.074 122.074 122.360 -0.286 RESID 64 (A): C 180.645 180.645 179.005 1.640 RESID 64 (A): CA 54.781 54.781 54.785 -0.004 RESID 64 (A): CB 16.830 16.830 17.854 -1.024 RESID 64 (A): H 8.641 8.641 8.524 0.117 RESID 65 (A): N 122.037 122.037 120.628 1.409 RESID 65 (A): C 179.165 179.165 178.974 0.191 RESID 65 (A): CA 54.300 54.300 54.711 -0.411 RESID 65 (A): CB 17.403 17.403 18.332 -0.929 RESID 65 (A): H 7.947 7.947 7.885 0.062 RESID 66 (M): N 115.905 115.905 119.069 -3.164 RESID 66 (M): C 179.427 179.427 178.128 1.299 RESID 66 (M): CA 56.210 56.210 58.193 -1.983 RESID 66 (M): CB 29.680 29.680 31.944 -2.264 RESID 66 (M): H 8.328 8.328 8.490 -0.162 RESID 67 (Q): N 120.620 120.620 119.337 1.283 RESID 67 (Q): C 178.381 178.381 178.345 0.036 RESID 67 (Q): CA 58.494 58.494 59.197 -0.703 RESID 67 (Q): CB 26.902 26.902 28.620 -1.718 RESID 67 (Q): H 8.177 8.177 8.172 0.005 RESID 68 (M): N 119.708 119.708 119.165 0.543 RESID 68 (M): C 179.669 179.669 178.826 0.843 RESID 68 (M): CA 58.422 58.422 59.352 -0.930 RESID 68 (M): CB 31.717 31.717 32.593 -0.876 RESID 68 (M): H 7.565 7.565 7.712 -0.147 RESID 69 (L): N 123.233 123.233 119.843 3.390 RESID 69 (L): C 178.454 178.454 178.792 -0.338 RESID 69 (L): CA 58.509 58.509 57.972 0.537 RESID 69 (L): CB 40.712 40.712 41.250 -0.538 RESID 69 (L): H 8.292 8.292 8.397 -0.105 RESID 70 (K): N 119.545 119.545 120.215 -0.670 RESID 70 (K): C 178.891 178.891 178.737 0.154 RESID 70 (K): CA 59.369 59.369 60.219 -0.850 RESID 70 (K): CB 30.800 30.800 32.268 -1.468 RESID 70 (K): H 8.309 8.309 8.360 -0.051 RESID 71 (E): N 119.052 119.052 117.612 1.440 RESID 71 (E): C 179.463 179.463 179.390 0.073 RESID 71 (E): CA 59.085 59.085 59.277 -0.192 RESID 71 (E): CB 28.395 28.395 29.167 -0.772 RESID 71 (E): H 8.167 8.167 7.950 0.217 RESID 72 (T): N 117.959 117.959 117.905 0.054 RESID 72 (T): C 175.916 175.916 176.593 -0.677 RESID 72 (T): CA 66.929 66.929 67.024 -0.095 RESID 72 (T): CB 68.245 68.245 68.551 -0.306 RESID 72 (T): H 7.798 7.798 7.761 0.037 RESID 73 (I): N 122.304 122.304 121.799 0.505 RESID 73 (I): C 176.862 176.862 177.587 -0.725 RESID 73 (I): CA 65.578 65.578 65.709 -0.131 RESID 73 (I): CB 37.005 37.005 37.849 -0.844 RESID 73 (I): H 8.264 8.264 8.588 -0.324 RESID 74 (N): N 116.969 116.969 118.194 -1.225 RESID 74 (N): C 178.642 178.642 177.109 1.533 RESID 74 (N): CA 55.608 55.608 56.334 -0.726 RESID 74 (N): CB 36.993 36.993 38.193 -1.200 RESID 74 (N): H 8.168 8.168 8.531 -0.363 RESID 75 (E): N 122.119 122.119 120.159 1.960 RESID 75 (E): C 179.549 179.549 178.739 0.810 RESID 75 (E): CA 58.922 58.922 59.700 -0.778 RESID 75 (E): CB 28.408 28.408 29.606 -1.198 RESID 75 (E): H 7.917 7.917 7.899 0.018 RESID 76 (E): N 120.864 120.864 118.668 2.196 RESID 76 (E): C 179.419 179.419 178.485 0.934 RESID 76 (E): CA 57.666 57.666 58.318 -0.652 RESID 76 (E): CB 26.090 26.090 28.254 -2.164 RESID 76 (E): H 8.093 8.093 8.105 -0.012 RESID 77 (A): N 124.313 124.313 121.548 2.765 RESID 77 (A): C 178.886 178.886 179.199 -0.313 RESID 77 (A): CA 54.409 54.409 54.958 -0.549 RESID 77 (A): CB 16.646 16.646 18.087 -1.441 RESID 77 (A): H 8.252 8.252 7.976 0.276 RESID 78 (A): N 119.677 119.677 120.592 -0.915 RESID 78 (A): C 181.363 181.363 179.391 1.972 RESID 78 (A): CA 54.216 54.216 54.715 -0.499 RESID 78 (A): CB 16.780 16.780 18.289 -1.509 RESID 78 (A): H 7.448 7.448 7.679 -0.231 RESID 79 (E): N 121.439 121.439 119.855 1.584 RESID 79 (E): C 178.435 178.435 178.110 0.325 RESID 79 (E): CA 58.108 58.108 58.541 -0.433 RESID 79 (E): CB 28.086 28.086 29.415 -1.329 RESID 79 (E): H 7.703 7.703 7.666 0.037 RESID 80 (W): N 121.542 121.542 121.312 0.230 RESID 80 (W): C 179.638 179.638 178.120 1.518 RESID 80 (W): CA 61.332 61.332 60.718 0.614 RESID 80 (W): CB 28.839 28.839 29.693 -0.854 RESID 80 (W): H 8.403 8.403 8.669 -0.266 RESID 81 (D): N 120.032 120.032 118.028 2.004 RESID 81 (D): C 178.560 178.560 178.555 0.005 RESID 81 (D): CA 57.136 57.136 57.258 -0.122 RESID 81 (D): CB 38.998 38.998 39.899 -0.901 RESID 81 (D): H 8.160 8.160 8.175 -0.015 RESID 82 (R): N 121.010 121.010 119.611 1.399 RESID 82 (R): C 178.218 178.218 178.057 0.161 RESID 82 (R): CA 58.773 58.773 58.436 0.337 RESID 82 (R): CB 29.634 29.634 30.312 -0.678 RESID 82 (R): H 7.773 7.773 7.359 0.414 RESID 83 (L): N 117.073 117.073 118.848 -1.775 RESID 83 (L): C 176.303 176.303 176.563 -0.260 RESID 83 (L): CA 54.728 54.728 55.755 -1.027 RESID 83 (L): CB 41.595 41.595 42.530 -0.935 RESID 83 (L): H 7.524 7.524 7.880 -0.356 RESID 84 (H): N 117.332 117.332 115.683 1.649 RESID 84 (H): CA 52.667 52.667 52.638 0.029 RESID 84 (H): CB 26.492 26.492 28.630 -2.138 RESID 84 (H): H 7.605 7.605 8.035 -0.430 RESID 85 (P): C 177.121 177.121 176.832 0.289 RESID 85 (P): CA 62.693 62.693 62.636 0.057 RESID 85 (P): CB 30.970 30.970 32.472 -1.502 RESID 86 (V): N 121.026 121.026 121.927 -0.901 RESID 86 (V): C 176.285 176.285 175.385 0.900 RESID 86 (V): CA 61.702 61.702 63.212 -1.510 RESID 86 (V): CB 31.980 31.980 32.593 -0.613 RESID 86 (V): H 8.128 8.128 8.322 -0.194 RESID 87 (H): N 125.331 125.331 127.992 -2.661 RESID 87 (H): CA 55.413 55.413 55.532 -0.119 RESID 87 (H): CB 29.192 29.192 31.468 -2.276 RESID 87 (H): H 8.764 8.764 8.683 0.081 RESID 88 (A): N 127.669 127.669 129.680 -2.011 RESID 88 (A): C 177.486 177.486 178.261 -0.775 RESID 88 (A): CA 51.838 51.838 52.367 -0.529 RESID 88 (A): CB 18.382 18.382 19.117 -0.736 RESID 88 (A): H 8.390 8.390 8.589 -0.199 RESID 89 (G): N 109.329 109.329 108.816 0.513 RESID 89 (G): C 171.236 171.236 172.624 -1.388 RESID 89 (G): CA 43.948 43.948 43.944 0.004 RESID 89 (G): H 7.941 7.941 7.601 0.340 RESID 90 (P): C 176.958 176.958 176.158 0.800 RESID 90 (P): CA 62.511 62.511 62.688 -0.177 RESID 90 (P): CB 31.228 31.228 32.480 -1.252 RESID 91 (I): N 122.182 122.182 122.017 0.165 RESID 91 (I): C 175.783 175.783 176.119 -0.336 RESID 91 (I): CA 59.715 59.715 59.759 -0.044 RESID 91 (I): CB 37.690 37.690 37.919 -0.230 RESID 91 (I): H 8.241 8.241 8.209 0.032 RESID 92 (A): N 130.752 130.752 130.601 0.151 RESID 92 (A): C 175.049 175.049 176.951 -1.902 RESID 92 (A): CA 50.053 50.053 50.903 -0.850 RESID 92 (A): CB 17.025 17.025 18.495 -1.470 RESID 92 (A): H 8.263 8.263 8.365 -0.102 RESID 93 (P): C 178.175 178.175 177.174 1.001 RESID 93 (P): CA 63.531 63.531 64.472 -0.941 RESID 93 (P): CB 30.598 30.598 31.846 -1.248 RESID 94 (G): N 112.274 112.274 103.723 8.551 RESID 94 (G): C 174.269 174.269 173.897 0.372 RESID 94 (G): CA 44.950 44.950 44.941 0.009 RESID 94 (G): H 8.613 8.613 8.147 0.466 RESID 95 (Q): N 120.049 120.049 118.626 1.423 RESID 95 (Q): C 175.195 175.195 175.116 0.079 RESID 95 (Q): CA 54.181 54.181 54.142 0.039 RESID 95 (Q): CB 28.964 28.964 31.375 -2.411 RESID 95 (Q): H 7.788 7.788 7.867 -0.079 RESID 96 (M): N 121.542 121.542 120.306 1.236 RESID 96 (M): C 176.075 176.075 175.302 0.773 RESID 96 (M): CA 54.302 54.302 54.743 -0.441 RESID 96 (M): CB 33.487 33.487 34.818 -1.331 RESID 96 (M): H 8.414 8.414 8.346 0.068 RESID 97 (R): N 123.895 123.895 126.431 -2.536 RESID 97 (R): C 174.886 174.886 175.960 -1.074 RESID 97 (R): CA 54.851 54.851 56.495 -1.644 RESID 97 (R): CB 29.102 29.102 31.291 -2.189 RESID 97 (R): H 8.668 8.668 8.572 0.096 RESID 98 (E): N 123.454 123.454 125.062 -1.608 RESID 98 (E): C 174.698 174.698 175.279 -0.581 RESID 98 (E): CA 53.934 53.934 54.834 -0.900 RESID 98 (E): CB 28.870 28.870 29.743 -0.873 RESID 98 (E): H 8.640 8.640 8.697 -0.057 RESID 99 (P): C 177.310 177.310 176.227 1.083 RESID 99 (P): CA 62.255 62.255 62.011 0.244 RESID 100 (R): N 122.249 122.249 121.326 0.923 RESID 100 (R): C 178.541 178.541 178.324 0.217 RESID 100 (R): CA 52.791 52.791 55.046 -2.255 RESID 100 (R): CB 29.651 29.651 31.986 -2.335 RESID 100 (R): H 9.705 9.705 8.222 1.483 RESID 101 (G): N 117.171 117.171 108.084 9.087 RESID 101 (G): C 176.082 176.082 176.063 0.019 RESID 101 (G): CA 47.978 47.978 47.734 0.244 RESID 101 (G): H 11.576 11.576 9.190 2.386 RESID 102 (S): N 115.107 115.107 115.742 -0.635 RESID 102 (S): C 176.928 176.928 176.227 0.701 RESID 102 (S): CA 60.505 60.505 61.625 -1.120 RESID 102 (S): CB 61.273 61.273 62.534 -1.261 RESID 102 (S): H 9.200 9.200 8.598 0.602 RESID 103 (D): N 123.327 123.327 123.014 0.313 RESID 103 (D): C 179.792 179.792 177.935 1.857 RESID 103 (D): CA 56.436 56.436 57.122 -0.686 RESID 103 (D): CB 40.660 40.660 40.492 0.168 RESID 103 (D): H 7.313 7.313 7.401 -0.088 RESID 104 (I): N 126.089 126.089 118.974 7.115 RESID 104 (I): C 172.708 172.708 176.512 -3.804 RESID 104 (I): CA 65.268 65.268 64.008 1.260 RESID 104 (I): CB 35.733 35.733 37.432 -1.700 RESID 104 (I): H 7.376 7.376 7.433 -0.057 RESID 105 (A): N 112.574 112.574 118.254 -5.680 RESID 105 (A): C 177.245 177.245 177.567 -0.322 RESID 105 (A): CA 50.158 50.158 51.631 -1.473 RESID 105 (A): CB 17.583 17.583 19.126 -1.543 RESID 105 (A): H 6.905 6.905 7.542 -0.637 RESID 106 (G): N 102.545 102.545 106.736 -4.191 RESID 106 (G): C 173.806 173.806 175.456 -1.650 RESID 106 (G): CA 44.935 44.935 45.842 -0.907 RESID 106 (G): H 6.901 6.901 7.335 -0.434 RESID 107 (T): N 113.545 113.545 115.494 -1.949 RESID 107 (T): C 176.994 176.994 175.704 1.290 RESID 107 (T): CA 63.491 63.491 65.247 -1.756 RESID 107 (T): CB 68.163 68.163 68.903 -0.740 RESID 107 (T): H 8.167 8.167 7.884 0.283 RESID 108 (T): N 106.587 106.587 112.093 -5.506 RESID 108 (T): C 173.286 173.286 174.322 -1.036 RESID 108 (T): CA 60.644 60.644 61.353 -0.709 RESID 108 (T): CB 68.841 68.841 69.787 -0.946 RESID 108 (T): H 7.078 7.078 7.583 -0.505 RESID 109 (S): N 112.545 112.545 116.921 -4.376 RESID 109 (S): C 174.072 174.072 173.549 0.523 RESID 109 (S): CA 53.759 53.759 57.318 -3.558 RESID 109 (S): CB 65.925 65.925 66.303 -0.378 RESID 109 (S): H 7.063 7.063 7.916 -0.853 RESID 110 (T): N 113.000 113.000 114.425 -1.425 RESID 110 (T): C 175.876 175.876 175.776 0.100 RESID 110 (T): CA 59.109 59.109 60.439 -1.330 RESID 110 (T): CB 70.769 70.769 70.621 0.148 RESID 110 (T): H 8.787 8.787 8.592 0.195 RESID 111 (L): N 122.955 122.955 122.426 0.529 RESID 111 (L): C 178.190 178.190 179.050 -0.860 RESID 111 (L): CA 57.509 57.509 58.044 -0.535 RESID 111 (L): CB 39.984 39.984 40.732 -0.748 RESID 111 (L): H 8.744 8.744 8.523 0.221 RESID 112 (Q): N 116.038 116.038 117.871 -1.833 RESID 112 (Q): C 179.694 179.694 178.542 1.152 RESID 112 (Q): CA 59.104 59.104 59.368 -0.265 RESID 112 (Q): CB 26.831 26.831 27.727 -0.897 RESID 112 (Q): H 8.087 8.087 8.713 -0.626 RESID 113 (E): N 121.141 121.141 119.988 1.153 RESID 113 (E): C 177.739 177.739 179.053 -1.314 RESID 113 (E): CA 58.363 58.363 59.101 -0.738 RESID 113 (E): CB 28.268 28.268 29.131 -0.863 RESID 113 (E): H 7.597 7.597 7.696 -0.099 RESID 114 (Q): N 118.191 118.191 119.392 -1.201 RESID 114 (Q): C 178.242 178.242 178.649 -0.407 RESID 114 (Q): CA 59.584 59.584 59.483 0.101 RESID 114 (Q): CB 26.944 26.944 28.936 -1.992 RESID 114 (Q): H 7.939 7.939 8.150 -0.211 RESID 115 (I): N 118.450 118.450 120.013 -1.563 RESID 115 (I): C 179.560 179.560 178.161 1.399 RESID 115 (I): CA 65.128 65.128 64.978 0.150 RESID 115 (I): CB 37.374 37.374 37.711 -0.337 RESID 115 (I): H 8.568 8.568 8.623 -0.055 RESID 116 (G): N 111.333 111.333 108.041 3.292 RESID 116 (G): C 176.068 176.068 176.280 -0.212 RESID 116 (G): CA 46.753 46.753 46.832 -0.079 RESID 116 (G): H 8.096 8.096 8.155 -0.059 RESID 117 (W): N 121.898 121.898 122.660 -0.762 RESID 117 (W): C 178.922 178.922 178.914 0.008 RESID 117 (W): CA 61.621 61.621 58.550 3.071 RESID 117 (W): CB 26.857 26.857 29.134 -2.277 RESID 117 (W): H 8.209 8.209 7.976 0.233 RESID 118 (M): N 116.542 116.542 117.844 -1.302 RESID 118 (M): C 177.388 177.388 177.366 0.022 RESID 118 (M): CA 59.236 59.236 57.869 1.367 RESID 118 (M): CB 33.926 33.926 32.618 1.308 RESID 118 (M): H 8.444 8.444 8.377 0.067 RESID 119 (T): N 105.059 105.059 108.495 -3.436 RESID 119 (T): C 173.698 173.698 174.534 -0.836 RESID 119 (T): CA 60.733 60.733 61.768 -1.035 RESID 119 (T): CB 69.513 69.513 69.493 0.020 RESID 119 (T): H 7.846 7.846 7.830 0.016 RESID 120 (H): N 123.771 123.771 124.397 -0.626 RESID 120 (H): CA 56.833 56.833 57.096 -0.263 RESID 120 (H): CB 28.064 28.064 31.309 -3.245 RESID 120 (H): H 7.164 7.164 7.852 -0.688 RESID 121 (N): N 119.903 119.903 120.467 -0.564 RESID 121 (N): C 172.676 172.676 173.569 -0.893 RESID 121 (N): CA 48.856 48.856 50.794 -1.938 RESID 121 (N): CB 39.097 39.097 38.168 0.929 RESID 121 (N): H 7.343 7.343 7.569 -0.226 RESID 123 (P): C 177.534 177.534 176.090 1.444 RESID 123 (P): CA 63.741 63.741 63.187 0.554 RESID 123 (P): CB 31.775 31.775 32.266 -0.491 RESID 124 (I): N 122.849 122.849 121.974 0.875 RESID 124 (I): C 176.283 176.283 174.802 1.481 RESID 124 (I): CA 58.730 58.730 57.182 1.548 RESID 124 (I): CB 37.233 37.233 37.910 -0.677 RESID 124 (I): H 8.169 8.169 8.624 -0.455 RESID 125 (P): C 176.868 176.868 178.022 -1.154 RESID 125 (P): CA 62.385 62.385 62.188 0.197 RESID 125 (P): CB 27.782 27.782 29.517 -1.735 RESID 126 (V): N 116.294 116.294 118.399 -2.105 RESID 126 (V): C 176.590 176.590 177.108 -0.518 RESID 126 (V): CA 65.363 65.363 65.399 -0.036 RESID 126 (V): CB 29.835 29.835 31.021 -1.186 RESID 126 (V): H 8.970 8.970 7.972 0.998 RESID 127 (G): N 106.447 106.447 108.263 -1.816 RESID 127 (G): C 174.703 174.703 175.493 -0.790 RESID 127 (G): CA 46.749 46.749 47.275 -0.526 RESID 127 (G): H 7.652 7.652 8.487 -0.835 RESID 128 (E): N 121.623 121.623 122.269 -0.646 RESID 128 (E): C 179.564 179.564 178.785 0.779 RESID 128 (E): CA 57.803 57.803 58.881 -1.078 RESID 128 (E): CB 28.431 28.431 29.303 -0.872 RESID 128 (E): H 7.487 7.487 7.568 -0.081 RESID 129 (I): N 121.512 121.512 119.998 1.514 RESID 129 (I): C 176.160 176.160 177.342 -1.182 RESID 129 (I): CA 64.812 64.812 64.899 -0.087 RESID 129 (I): CB 37.048 37.048 37.502 -0.454 RESID 129 (I): H 7.989 7.989 7.956 0.033 RESID 130 (Y): N 117.173 117.173 119.429 -2.256 RESID 130 (Y): C 178.253 178.253 177.094 1.159 RESID 130 (Y): CA 55.781 55.781 59.831 -4.050 RESID 130 (Y): CB 35.821 35.821 37.794 -1.973 RESID 130 (Y): H 7.165 7.165 7.630 -0.465 RESID 131 (K): N 116.783 116.783 119.432 -2.649 RESID 131 (K): C 177.704 177.704 178.574 -0.870 RESID 131 (K): CA 59.987 59.987 59.742 0.245 RESID 131 (K): CB 31.065 31.065 32.179 -1.114 RESID 131 (K): H 7.893 7.893 7.816 0.077 RESID 132 (R): N 118.109 118.109 119.801 -1.692 RESID 132 (R): C 179.163 179.163 178.596 0.567 RESID 132 (R): CA 59.443 59.443 59.823 -0.380 RESID 132 (R): CB 28.311 28.311 29.960 -1.649 RESID 132 (R): H 7.444 7.444 7.798 -0.354 RESID 133 (W): N 122.208 122.208 118.546 3.662 RESID 133 (W): C 178.412 178.412 178.936 -0.524 RESID 133 (W): CA 57.982 57.982 58.839 -0.857 RESID 133 (W): CB 28.473 28.473 28.610 -0.138 RESID 133 (W): H 7.848 7.848 7.540 0.308 RESID 134 (I): N 119.377 119.377 120.009 -0.632 RESID 134 (I): C 178.229 178.229 178.280 -0.051 RESID 134 (I): CA 64.967 64.967 65.800 -0.833 RESID 134 (I): CB 36.899 36.899 37.477 -0.578 RESID 134 (I): H 8.366 8.366 7.916 0.450 RESID 135 (I): N 121.583 121.583 120.065 1.518 RESID 135 (I): C 178.458 178.458 177.983 0.475 RESID 135 (I): CA 65.759 65.759 65.660 0.099 RESID 135 (I): CB 36.560 36.560 37.652 -1.092 RESID 135 (I): H 8.721 8.721 8.098 0.623 RESID 136 (L): N 122.910 122.910 119.851 3.059 RESID 136 (L): C 180.667 180.667 179.304 1.363 RESID 136 (L): CA 58.390 58.390 58.052 0.338 RESID 136 (L): CB 40.278 40.278 41.261 -0.983 RESID 136 (L): H 8.195 8.195 8.270 -0.075 RESID 137 (G): N 108.295 108.295 107.125 1.170 RESID 137 (G): C 175.559 175.559 176.081 -0.522 RESID 137 (G): CA 47.061 47.061 47.062 -0.001 RESID 137 (G): H 8.105 8.105 7.973 0.132 RESID 138 (L): N 123.082 123.082 122.553 0.529 RESID 138 (L): C 178.850 178.850 178.771 0.079 RESID 138 (L): CA 57.568 57.568 57.819 -0.251 RESID 138 (L): CB 40.986 40.986 41.593 -0.607 RESID 138 (L): H 9.333 9.333 8.359 0.974 RESID 139 (N): N 117.938 117.938 117.657 0.281 RESID 139 (N): C 177.742 177.742 177.536 0.206 RESID 139 (N): CA 56.583 56.583 56.403 0.180 RESID 139 (N): CB 38.574 38.574 38.296 0.278 RESID 139 (N): H 8.607 8.607 8.351 0.256 RESID 140 (K): N 119.634 119.634 120.094 -0.460 RESID 140 (K): C 178.941 178.941 179.181 -0.240 RESID 140 (K): CA 59.532 59.532 59.545 -0.013 RESID 140 (K): CB 31.590 31.590 32.438 -0.848 RESID 140 (K): H 7.489 7.489 7.598 -0.109 RESID 141 (I): N 120.495 120.495 120.173 0.322 RESID 141 (I): C 178.242 178.242 178.309 -0.067 RESID 141 (I): CA 64.715 64.715 65.178 -0.463 RESID 141 (I): CB 37.361 37.361 38.153 -0.792 RESID 141 (I): H 7.820 7.820 7.950 -0.130 RESID 142 (V): N 118.963 118.963 118.935 0.028 RESID 142 (V): C 178.837 178.837 177.748 1.089 RESID 142 (V): CA 65.102 65.102 65.553 -0.451 RESID 142 (V): CB 30.802 30.802 31.627 -0.825 RESID 142 (V): H 8.420 8.420 8.166 0.254 RESID 143 (R): N 118.110 118.110 117.951 0.159 RESID 143 (R): C 177.905 177.905 178.158 -0.253 RESID 143 (R): CA 58.020 58.020 58.565 -0.545 RESID 143 (R): CB 29.103 29.103 30.273 -1.170 RESID 143 (R): H 7.513 7.513 8.046 -0.533 RESID 144 (M): N 118.063 118.063 117.670 0.393 RESID 144 (M): CA 57.002 57.002 57.952 -0.950 RESID 144 (M): CB 31.937 31.937 34.067 -2.130 RESID 144 (M): H 7.708 7.708 7.574 0.134 RESID 150 (I): C 175.950 175.950 175.549 0.401 RESID 150 (I): CA 54.937 54.937 63.288 -8.351 RESID 151 (L): N 121.739 121.739 122.949 -1.210 RESID 151 (L): C 179.081 179.081 176.565 2.516 RESID 151 (L): CA 57.887 57.887 57.417 0.470 RESID 151 (L): CB 40.276 40.276 41.549 -1.273 RESID 151 (L): H 8.088 8.088 8.215 -0.127 RESID 152 (D): N 116.919 116.919 115.069 1.850 RESID 152 (D): CA 54.733 54.733 53.326 1.407 RESID 152 (D): CB 37.577 37.577 40.229 -2.652 RESID 152 (D): H 8.280 8.280 8.508 -0.228 RESID 154 (R): C 175.767 175.767 175.221 0.546 RESID 154 (R): CA 53.765 53.765 54.448 -0.683 RESID 154 (R): CB 31.828 31.828 33.407 -1.579 RESID 155 (Q): N 127.597 127.597 126.107 1.490 RESID 155 (Q): C 177.138 177.138 175.281 1.857 RESID 155 (Q): CA 55.402 55.402 55.909 -0.507 RESID 155 (Q): CB 26.369 26.369 29.464 -3.095 RESID 155 (Q): H 7.702 7.702 7.736 -0.034 RESID 156 (G): N 116.971 116.971 112.650 4.321 RESID 156 (G): C 173.487 173.487 175.014 -1.527 RESID 156 (G): CA 44.620 44.620 43.029 1.591 RESID 156 (G): H 9.766 9.766 8.483 1.283 RESID 157 (P): C 177.024 177.024 176.959 0.065 RESID 157 (P): CA 65.236 65.236 64.682 0.554 RESID 158 (K): N 115.398 115.398 114.048 1.350 RESID 158 (K): C 175.647 175.647 175.793 -0.146 RESID 158 (K): CA 53.552 53.552 55.011 -1.459 RESID 158 (K): CB 31.288 31.288 32.874 -1.586 RESID 158 (K): H 8.449 8.449 7.930 0.519 RESID 159 (E): N 126.015 126.015 123.189 2.826 RESID 159 (E): C 174.613 174.613 174.883 -0.270 RESID 159 (E): CA 53.094 53.094 53.702 -0.608 RESID 159 (E): CB 30.960 30.960 29.321 1.639 RESID 159 (E): H 6.965 6.965 7.572 -0.607 RESID 160 (P): C 177.549 177.549 177.265 0.284 RESID 160 (P): CA 62.981 62.981 63.199 -0.218 RESID 160 (P): CB 31.569 31.569 32.191 -0.622 RESID 161 (F): N 128.330 128.330 124.872 3.458 RESID 161 (F): C 176.802 176.802 176.903 -0.101 RESID 161 (F): CA 62.509 62.509 62.377 0.132 RESID 161 (F): CB 38.425 38.425 39.752 -1.327 RESID 161 (F): H 9.365 9.365 9.162 0.203 RESID 162 (R): N 115.935 115.935 117.677 -1.742 RESID 162 (R): C 177.306 177.306 177.783 -0.477 RESID 162 (R): CA 59.309 59.309 59.212 0.097 RESID 162 (R): CB 28.973 28.973 29.057 -0.084 RESID 162 (R): H 8.955 8.955 8.492 0.463 RESID 163 (D): N 119.341 119.341 120.863 -1.522 RESID 163 (D): C 178.200 178.200 178.048 0.152 RESID 163 (D): CA 56.673 56.673 56.852 -0.179 RESID 163 (D): CB 39.404 39.404 40.454 -1.050 RESID 163 (D): H 6.915 6.915 7.778 -0.863 RESID 164 (Y): N 124.517 124.517 122.011 2.506 RESID 164 (Y): C 176.010 176.010 176.898 -0.888 RESID 164 (Y): CA 59.022 59.022 61.043 -2.021 RESID 164 (Y): CB 37.334 37.334 38.188 -0.854 RESID 164 (Y): H 7.449 7.449 7.622 -0.173 RESID 165 (V): N 120.308 120.308 118.729 1.579 RESID 165 (V): C 177.809 177.809 178.049 -0.240 RESID 165 (V): CA 66.119 66.119 66.919 -0.800 RESID 165 (V): CB 30.516 30.516 30.423 0.093 RESID 165 (V): H 8.233 8.233 7.944 0.289 RESID 166 (D): N 118.556 118.556 119.784 -1.228 RESID 166 (D): C 178.967 178.967 178.539 0.428 RESID 166 (D): CA 57.397 57.397 57.489 -0.092 RESID 166 (D): CB 40.402 40.402 40.701 -0.299 RESID 166 (D): H 7.477 7.477 7.780 -0.303 RESID 167 (R): N 119.305 119.305 119.932 -0.627 RESID 167 (R): C 179.130 179.130 178.381 0.749 RESID 167 (R): CA 59.632 59.632 58.539 1.093 RESID 167 (R): CB 29.301 29.301 29.525 -0.224 RESID 167 (R): H 7.763 7.763 7.879 -0.116 RESID 168 (F): N 124.615 124.615 120.589 4.026 RESID 168 (F): CA 61.879 61.879 62.131 -0.252 RESID 168 (F): H 8.964 8.964 8.507 0.457 RESID 193 (N): C 175.073 175.073 173.966 1.107 RESID 193 (N): CA 52.412 52.412 52.860 -0.448 RESID 193 (N): CB 37.527 37.527 39.266 -1.739 RESID 194 (A): N 124.930 124.930 122.536 2.394 RESID 194 (A): C 175.707 175.707 176.974 -1.267 RESID 194 (A): CA 51.299 51.299 52.034 -0.735 RESID 194 (A): CB 17.885 17.885 19.711 -1.826 RESID 194 (A): H 7.170 7.170 7.449 -0.279 RESID 195 (N): N 119.594 119.594 119.613 -0.019 RESID 195 (N): C 172.979 172.979 175.312 -2.333 RESID 195 (N): CA 50.967 50.967 51.868 -0.901 RESID 195 (N): CB 34.808 34.808 37.156 -2.348 RESID 195 (N): H 8.983 8.983 8.179 0.804 RESID 196 (P): C 178.957 178.957 178.109 0.848 RESID 196 (P): CA 66.313 66.313 66.239 0.074 RESID 196 (P): CB 31.188 31.188 31.770 -0.582 RESID 197 (D): N 115.874 115.874 116.493 -0.619 RESID 197 (D): C 179.114 179.114 178.430 0.684 RESID 197 (D): CA 56.882 56.882 56.603 0.279 RESID 197 (D): CB 40.320 40.320 40.431 -0.111 RESID 197 (D): H 7.625 7.625 8.584 -0.959 RESID 198 (C): N 116.924 116.924 119.833 -2.909 RESID 198 (C): C 176.465 176.465 176.049 0.416 RESID 198 (C): CA 63.169 63.169 61.522 1.647 RESID 198 (C): CB 27.167 27.167 28.029 -0.862 RESID 198 (C): H 8.464 8.464 9.141 -0.677 RESID 199 (K): N 122.133 122.133 121.250 0.883 RESID 199 (K): C 178.115 178.115 178.550 -0.435 RESID 199 (K): CA 60.964 60.964 60.058 0.906 RESID 199 (K): CB 31.361 31.361 32.389 -1.028 RESID 199 (K): H 9.412 9.412 8.598 0.814 RESID 200 (T): N 113.262 113.262 113.128 0.134 RESID 200 (T): C 176.415 176.415 176.491 -0.076 RESID 200 (T): CA 66.219 66.219 65.815 0.404 RESID 200 (T): CB 68.297 68.297 68.517 -0.220 RESID 200 (T): H 7.494 7.494 7.737 -0.243 RESID 201 (I): N 122.732 122.732 121.633 1.099 RESID 201 (I): C 178.415 178.415 178.462 -0.047 RESID 201 (I): CA 63.967 63.967 62.686 1.281 RESID 201 (I): CB 37.242 37.242 37.042 0.200 RESID 201 (I): H 6.728 6.728 7.112 -0.384 RESID 202 (L): N 119.251 119.251 120.754 -1.503 RESID 202 (L): C 180.658 180.658 179.177 1.481 RESID 202 (L): CA 57.064 57.064 57.878 -0.814 RESID 202 (L): CB 40.987 40.987 41.339 -0.352 RESID 202 (L): H 8.385 8.385 8.557 -0.172 RESID 203 (K): N 119.240 119.240 118.581 0.659 RESID 203 (K): C 178.347 178.347 177.102 1.245 RESID 203 (K): CA 58.297 58.297 57.957 0.340 RESID 203 (K): CB 30.704 30.704 32.544 -1.840 RESID 203 (K): H 8.395 8.395 8.468 -0.073 RESID 204 (A): N 120.584 120.584 121.079 -0.495 RESID 204 (A): C 178.811 178.811 177.590 1.221 RESID 204 (A): CA 52.939 52.939 51.772 1.167 RESID 204 (A): CB 17.462 17.462 19.314 -1.852 RESID 204 (A): H 7.115 7.115 7.425 -0.310 RESID 205 (L): N 118.684 118.684 120.439 -1.755 RESID 205 (L): C 178.468 178.468 177.436 1.032 RESID 205 (L): CA 55.890 55.890 54.344 1.546 RESID 205 (L): CB 41.404 41.404 42.408 -1.004 RESID 205 (L): H 7.352 7.352 7.241 0.111 RESID 206 (G): N 104.984 104.984 107.460 -2.476 RESID 206 (G): C 171.732 171.732 174.929 -3.197 RESID 206 (G): CA 43.912 43.912 44.331 -0.419 RESID 206 (G): H 7.381 7.381 8.432 -1.051 RESID 207 (P): C 178.227 178.227 177.611 0.616 RESID 207 (P): CA 63.017 63.017 63.915 -0.898 RESID 207 (P): CB 30.945 30.945 32.105 -1.160 RESID 208 (G): N 110.320 110.320 107.065 3.255 RESID 208 (G): C 174.622 174.622 173.610 1.012 RESID 208 (G): CA 44.911 44.911 44.479 0.432 RESID 208 (G): H 8.686 8.686 8.295 0.391 RESID 209 (A): N 123.707 123.707 124.879 -1.172 RESID 209 (A): C 177.737 177.737 177.454 0.283 RESID 209 (A): CA 52.003 52.003 52.572 -0.569 RESID 209 (A): CB 18.744 18.744 19.239 -0.495 RESID 209 (A): H 7.150 7.150 7.861 -0.711 RESID 210 (T): N 113.619 113.619 114.741 -1.122 RESID 210 (T): C 175.876 175.876 176.136 -0.260 RESID 210 (T): CA 60.024 60.024 60.818 -0.794 RESID 210 (T): CB 70.901 70.901 70.283 0.618 RESID 210 (T): H 8.527 8.527 7.904 0.623 RESID 211 (L): N 122.955 122.955 123.861 -0.906 RESID 211 (L): C 179.156 179.156 179.107 0.049 RESID 211 (L): CA 57.708 57.708 58.591 -0.883 RESID 211 (L): CB 40.105 40.105 41.541 -1.435 RESID 211 (L): H 8.744 8.744 8.719 0.025 RESID 212 (E): N 117.895 117.895 119.376 -1.481 RESID 212 (E): C 179.562 179.562 178.875 0.687 RESID 212 (E): CA 59.890 59.890 59.777 0.113 RESID 212 (E): CB 28.175 28.175 29.274 -1.099 RESID 212 (E): H 8.475 8.475 8.708 -0.233 RESID 213 (E): N 120.952 120.952 119.384 1.568 RESID 213 (E): C 180.145 180.145 179.106 1.039 RESID 213 (E): CA 58.972 58.972 58.916 0.056 RESID 213 (E): CB 28.702 28.702 29.102 -0.401 RESID 213 (E): H 7.697 7.697 7.579 0.118 RESID 214 (M): N 120.336 120.336 119.628 0.708 RESID 214 (M): C 177.479 177.479 178.411 -0.932 RESID 214 (M): CA 59.799 59.799 59.884 -0.085 RESID 214 (M): CB 32.189 32.189 32.599 -0.410 RESID 214 (M): H 8.425 8.425 8.412 0.013 RESID 215 (M): N 117.288 117.288 119.405 -2.117 RESID 215 (M): C 179.727 179.727 178.122 1.605 RESID 215 (M): CA 58.940 58.940 58.534 0.406 RESID 215 (M): CB 31.779 31.779 32.045 -0.267 RESID 215 (M): H 8.724 8.724 8.390 0.334 RESID 216 (T): N 117.071 117.071 115.354 1.717 RESID 216 (T): C 176.723 176.723 177.245 -0.522 RESID 216 (T): CA 66.075 66.075 66.763 -0.688 RESID 216 (T): CB 68.086 68.086 68.665 -0.579 RESID 216 (T): H 8.249 8.249 8.004 0.245 RESID 217 (A): N 123.326 123.326 124.726 -1.400 RESID 217 (A): C 179.598 179.598 178.635 0.963 RESID 217 (A): CA 54.428 54.428 54.431 -0.003 RESID 217 (A): CB 18.026 18.026 18.575 -0.549 RESID 217 (A): H 7.888 7.888 8.229 -0.341 RESID 218 (C): N 111.345 111.345 116.275 -4.930 RESID 218 (C): C 175.569 175.569 173.909 1.660 RESID 218 (C): CA 59.945 59.945 58.435 1.510 RESID 218 (C): CB 27.627 27.627 28.004 -0.377 RESID 218 (C): H 7.323 7.323 7.684 -0.361 RESID 219 (Q): N 122.489 122.489 121.518 0.971 RESID 219 (Q): C 176.515 176.515 176.348 0.167 RESID 219 (Q): CA 57.867 57.867 57.278 0.589 RESID 219 (Q): CB 27.685 27.685 28.925 -1.240 RESID 219 (Q): H 7.449 7.449 7.388 0.061 RESID 220 (G): N 109.961 109.961 113.364 -3.403 RESID 220 (G): C 174.537 174.537 173.823 0.714 RESID 220 (G): CA 44.908 44.908 45.398 -0.489 RESID 220 (G): H 8.537 8.537 8.649 -0.112 N HA C CA CB H RESID 3 (V): -0.692 ----- -0.224 -0.766 -1.875 -0.140 RESID 4 (Q): -1.346 ----- 1.159 -0.080 -1.005 -0.308 RESID 5 (N): 1.499 ----- 0.137 -2.890 -1.054 -0.124 RESID 6 (L): -3.406 ----- 1.161 -0.397 -1.478 -0.558 RESID 7 (Q): -0.808 ----- -0.141 0.348 -0.107 -0.417 RESID 8 (G): 2.363 ----- 0.072 -0.105 ----- 0.478 RESID 9 (Q): 1.360 ----- -0.213 -1.455 -0.584 -0.146 RESID 10 (M): -1.274 ----- -0.479 -0.770 -1.309 -0.235 RESID 11 (V): 0.990 ----- -0.110 0.291 -0.748 0.150 RESID 12 (H): 3.992 ----- ----- 2.856 1.387 0.643 RESID 13 (Q): 1.551 ----- -0.828 -0.597 1.163 -0.261 RESID 14 (A): -2.688 ----- 0.036 -0.304 -1.608 -0.136 RESID 15 (I): 2.880 ----- -1.565 0.469 0.017 -0.202 RESID 16 (S): 2.762 ----- -0.160 -1.071 -1.268 0.127 RESID 17 (P): ----- ----- 0.782 -0.097 -0.717 ----- RESID 18 (R): 0.130 ----- 0.956 -1.462 -0.959 0.180 RESID 19 (T): 4.270 ----- -0.565 0.124 -0.586 0.270 RESID 20 (L): -1.672 ----- -1.038 -0.305 -1.273 -0.601 RESID 21 (N): -1.223 ----- -0.169 -0.537 -0.390 0.187 RESID 22 (A): -1.225 ----- ----- -0.723 -0.755 -0.343 RESID 23 (W): ----- ----- -2.290 -2.177 ----- ----- RESID 24 (V): 0.063 ----- 0.212 0.186 -0.737 0.075 RESID 25 (K): -3.052 ----- -0.323 -0.980 -1.586 0.097 RESID 26 (V): ----- ----- -0.477 -1.150 ----- ----- RESID 27 (V): 1.198 ----- 1.324 -0.780 ----- -0.119 RESID 28 (E): 1.354 ----- -0.957 -0.374 -0.448 0.617 RESID 29 (E): -1.929 ----- -0.153 0.239 -0.244 -0.036 RESID 30 (K): -4.125 ----- 1.074 0.882 1.210 -0.006 RESID 31 (A): 0.366 ----- -2.680 -1.833 -1.956 0.493 RESID 32 (F): -2.901 ----- -0.012 1.742 -1.626 -1.037 RESID 33 (S): -3.509 ----- -1.081 -0.624 -0.231 -0.419 RESID 34 (P): ----- ----- 0.156 0.207 -0.999 ----- RESID 35 (E): 0.163 ----- -1.378 -0.768 0.132 -0.313 RESID 36 (V): -2.664 ----- -0.932 -1.456 -0.907 0.211 RESID 37 (I): -0.867 ----- 0.402 0.174 -1.473 -0.092 RESID 38 (P): ----- ----- 1.340 -1.090 -1.766 ----- RESID 39 (M): -0.831 ----- -1.096 0.037 -0.738 -0.597 RESID 40 (F): 0.533 ----- 1.006 0.154 -1.187 -0.092 RESID 41 (S): -0.641 ----- -0.635 1.087 ----- 0.265 RESID 42 (A): -2.150 ----- 0.343 -0.505 -1.214 0.173 RESID 43 (L): ----- ----- -0.972 -1.303 ----- ----- RESID 44 (S): -0.540 ----- 0.677 -0.295 -0.468 -0.304 RESID 45 (E): 2.499 ----- 1.220 -0.060 -1.476 -0.024 RESID 46 (G): 4.103 ----- 0.295 0.439 ----- 0.758 RESID 47 (A): -4.603 ----- 1.188 0.675 -0.126 -0.078 RESID 48 (T): -6.731 ----- 0.074 -0.916 0.597 0.627 RESID 49 (P): ----- ----- -1.447 0.362 -1.865 ----- RESID 50 (Q): -1.116 ----- 1.080 0.623 0.137 0.416 RESID 51 (D): -0.168 ----- -0.767 -0.073 0.240 0.247 RESID 52 (L): 1.028 ----- 0.079 -0.260 -2.412 -0.319 RESID 53 (N): 0.707 ----- 0.670 0.124 -0.641 0.171 RESID 54 (T): 2.347 ----- 0.375 0.359 -1.275 0.441 RESID 55 (M): 0.869 ----- 0.581 1.930 0.361 -0.020 RESID 56 (L): 1.968 ----- -0.763 0.376 -1.275 0.573 RESID 57 (N): -2.064 ----- -0.790 -1.766 -1.151 -0.253 RESID 58 (T): -3.856 ----- -0.800 -1.727 -0.089 -0.395 RESID 59 (V): 3.733 ----- -0.138 2.738 -0.304 -0.250 RESID 60 (G): 2.179 ----- -0.764 -2.272 ----- 0.725 RESID 61 (G): 0.998 ----- -1.405 -0.941 ----- -0.059 RESID 62 (H): -3.149 ----- ----- -0.227 0.167 0.697 RESID 63 (Q): -5.598 ----- 1.684 0.403 -1.286 0.426 RESID 64 (A): -0.286 ----- 1.640 -0.004 -1.024 0.117 RESID 65 (A): 1.409 ----- 0.191 -0.411 -0.929 0.062 RESID 66 (M): -3.164 ----- 1.299 -1.983 -2.264 -0.162 RESID 67 (Q): 1.283 ----- 0.036 -0.703 -1.718 0.005 RESID 68 (M): 0.543 ----- 0.843 -0.930 -0.876 -0.147 RESID 69 (L): 3.390 ----- -0.338 0.537 -0.538 -0.105 RESID 70 (K): -0.670 ----- 0.154 -0.850 -1.468 -0.051 RESID 71 (E): 1.440 ----- 0.073 -0.192 -0.772 0.217 RESID 72 (T): 0.054 ----- -0.677 -0.095 -0.306 0.037 RESID 73 (I): 0.505 ----- -0.725 -0.131 -0.844 -0.324 RESID 74 (N): -1.225 ----- 1.533 -0.726 -1.200 -0.363 RESID 75 (E): 1.960 ----- 0.810 -0.778 -1.198 0.018 RESID 76 (E): 2.196 ----- 0.934 -0.652 -2.164 -0.012 RESID 77 (A): 2.765 ----- -0.313 -0.549 -1.441 0.276 RESID 78 (A): -0.915 ----- 1.972 -0.499 -1.509 -0.231 RESID 79 (E): 1.584 ----- 0.325 -0.433 -1.329 0.037 RESID 80 (W): 0.230 ----- 1.518 0.614 -0.854 -0.266 RESID 81 (D): 2.004 ----- 0.005 -0.122 -0.901 -0.015 RESID 82 (R): 1.399 ----- 0.161 0.337 -0.678 0.414 RESID 83 (L): -1.775 ----- -0.260 -1.027 -0.935 -0.356 RESID 84 (H): 1.649 ----- ----- 0.029 -2.138 -0.430 RESID 85 (P): ----- ----- 0.289 0.057 -1.502 ----- RESID 86 (V): -0.901 ----- 0.900 -1.510 -0.613 -0.194 RESID 87 (H): -2.661 ----- ----- -0.119 -2.276 0.081 RESID 88 (A): -2.011 ----- -0.775 -0.529 -0.736 -0.199 RESID 89 (G): 0.513 ----- -1.388 0.004 ----- 0.340 RESID 90 (P): ----- ----- 0.800 -0.177 -1.252 ----- RESID 91 (I): 0.165 ----- -0.336 -0.044 -0.230 0.032 RESID 92 (A): 0.151 ----- -1.902 -0.850 -1.470 -0.102 RESID 93 (P): ----- ----- 1.001 -0.941 -1.248 ----- RESID 94 (G): 8.551 ----- 0.372 0.009 ----- 0.466 RESID 95 (Q): 1.423 ----- 0.079 0.039 -2.411 -0.079 RESID 96 (M): 1.236 ----- 0.773 -0.441 -1.331 0.068 RESID 97 (R): -2.536 ----- -1.074 -1.644 -2.189 0.096 RESID 98 (E): -1.608 ----- -0.581 -0.900 -0.873 -0.057 RESID 99 (P): ----- ----- 1.083 0.244 ----- ----- RESID 100 (R): 0.923 ----- 0.217 -2.255 -2.335 1.483 RESID 101 (G): 9.087 ----- 0.019 0.244 ----- 2.386 RESID 102 (S): -0.635 ----- 0.701 -1.120 -1.261 0.602 RESID 103 (D): 0.313 ----- 1.857 -0.686 0.168 -0.088 RESID 104 (I): 7.115 ----- -3.804 1.260 -1.700 -0.057 RESID 105 (A): -5.680 ----- -0.322 -1.473 -1.543 -0.637 RESID 106 (G): -4.191 ----- -1.650 -0.907 ----- -0.434 RESID 107 (T): -1.949 ----- 1.290 -1.756 -0.740 0.283 RESID 108 (T): -5.506 ----- -1.036 -0.709 -0.946 -0.505 RESID 109 (S): -4.376 ----- 0.523 -3.558 -0.378 -0.853 RESID 110 (T): -1.425 ----- 0.100 -1.330 0.148 0.195 RESID 111 (L): 0.529 ----- -0.860 -0.535 -0.748 0.221 RESID 112 (Q): -1.833 ----- 1.152 -0.265 -0.897 -0.626 RESID 113 (E): 1.153 ----- -1.314 -0.738 -0.863 -0.099 RESID 114 (Q): -1.201 ----- -0.407 0.101 -1.992 -0.211 RESID 115 (I): -1.563 ----- 1.399 0.150 -0.337 -0.055 RESID 116 (G): 3.292 ----- -0.212 -0.079 ----- -0.059 RESID 117 (W): -0.762 ----- 0.008 3.071 -2.277 0.233 RESID 118 (M): -1.302 ----- 0.022 1.367 1.308 0.067 RESID 119 (T): -3.436 ----- -0.836 -1.035 0.020 0.016 RESID 120 (H): -0.626 ----- ----- -0.263 -3.245 -0.688 RESID 121 (N): -0.564 ----- -0.893 -1.938 0.929 -0.226 RESID 123 (P): ----- ----- 1.444 0.554 -0.491 ----- RESID 124 (I): 0.875 ----- 1.481 1.548 -0.677 -0.455 RESID 125 (P): ----- ----- -1.154 0.197 -1.735 ----- RESID 126 (V): -2.105 ----- -0.518 -0.036 -1.186 0.998 RESID 127 (G): -1.816 ----- -0.790 -0.526 ----- -0.835 RESID 128 (E): -0.646 ----- 0.779 -1.078 -0.872 -0.081 RESID 129 (I): 1.514 ----- -1.182 -0.087 -0.454 0.033 RESID 130 (Y): -2.256 ----- 1.159 -4.050 -1.973 -0.465 RESID 131 (K): -2.649 ----- -0.870 0.245 -1.114 0.077 RESID 132 (R): -1.692 ----- 0.567 -0.380 -1.649 -0.354 RESID 133 (W): 3.662 ----- -0.524 -0.857 -0.138 0.308 RESID 134 (I): -0.632 ----- -0.051 -0.833 -0.578 0.450 RESID 135 (I): 1.518 ----- 0.475 0.099 -1.092 0.623 RESID 136 (L): 3.059 ----- 1.363 0.338 -0.983 -0.075 RESID 137 (G): 1.170 ----- -0.522 -0.001 ----- 0.132 RESID 138 (L): 0.529 ----- 0.079 -0.251 -0.607 0.974 RESID 139 (N): 0.281 ----- 0.206 0.180 0.278 0.256 RESID 140 (K): -0.460 ----- -0.240 -0.013 -0.848 -0.109 RESID 141 (I): 0.322 ----- -0.067 -0.463 -0.792 -0.130 RESID 142 (V): 0.028 ----- 1.089 -0.451 -0.825 0.254 RESID 143 (R): 0.159 ----- -0.253 -0.545 -1.170 -0.533 RESID 144 (M): 0.393 ----- ----- -0.950 -2.130 0.134 RESID 150 (I): ----- ----- 0.401 -8.351 ----- ----- RESID 151 (L): -1.210 ----- 2.516 0.470 -1.273 -0.127 RESID 152 (D): 1.850 ----- ----- 1.407 -2.652 -0.228 RESID 154 (R): ----- ----- 0.546 -0.683 -1.579 ----- RESID 155 (Q): 1.490 ----- 1.857 -0.507 -3.095 -0.034 RESID 156 (G): 4.321 ----- -1.527 1.591 ----- 1.283 RESID 157 (P): ----- ----- 0.065 0.554 ----- ----- RESID 158 (K): 1.350 ----- -0.146 -1.459 -1.586 0.519 RESID 159 (E): 2.826 ----- -0.270 -0.608 1.639 -0.607 RESID 160 (P): ----- ----- 0.284 -0.218 -0.622 ----- RESID 161 (F): 3.458 ----- -0.101 0.132 -1.327 0.203 RESID 162 (R): -1.742 ----- -0.477 0.097 -0.084 0.463 RESID 163 (D): -1.522 ----- 0.152 -0.179 -1.050 -0.863 RESID 164 (Y): 2.506 ----- -0.888 -2.021 -0.854 -0.173 RESID 165 (V): 1.579 ----- -0.240 -0.800 0.093 0.289 RESID 166 (D): -1.228 ----- 0.428 -0.092 -0.299 -0.303 RESID 167 (R): -0.627 ----- 0.749 1.093 -0.224 -0.116 RESID 168 (F): 4.026 ----- ----- -0.252 ----- 0.457 RESID 193 (N): ----- ----- 1.107 -0.448 -1.739 ----- RESID 194 (A): 2.394 ----- -1.267 -0.735 -1.826 -0.279 RESID 195 (N): -0.019 ----- -2.333 -0.901 -2.348 0.804 RESID 196 (P): ----- ----- 0.848 0.074 -0.582 ----- RESID 197 (D): -0.619 ----- 0.684 0.279 -0.111 -0.959 RESID 198 (C): -2.909 ----- 0.416 1.647 -0.862 -0.677 RESID 199 (K): 0.883 ----- -0.435 0.906 -1.028 0.814 RESID 200 (T): 0.134 ----- -0.076 0.404 -0.220 -0.243 RESID 201 (I): 1.099 ----- -0.047 1.281 0.200 -0.384 RESID 202 (L): -1.503 ----- 1.481 -0.814 -0.352 -0.172 RESID 203 (K): 0.659 ----- 1.245 0.340 -1.840 -0.073 RESID 204 (A): -0.495 ----- 1.221 1.167 -1.852 -0.310 RESID 205 (L): -1.755 ----- 1.032 1.546 -1.004 0.111 RESID 206 (G): -2.476 ----- -3.197 -0.419 ----- -1.051 RESID 207 (P): ----- ----- 0.616 -0.898 -1.160 ----- RESID 208 (G): 3.255 ----- 1.012 0.432 ----- 0.391 RESID 209 (A): -1.172 ----- 0.283 -0.569 -0.495 -0.711 RESID 210 (T): -1.122 ----- -0.260 -0.794 0.618 0.623 RESID 211 (L): -0.906 ----- 0.049 -0.883 -1.435 0.025 RESID 212 (E): -1.481 ----- 0.687 0.113 -1.099 -0.233 RESID 213 (E): 1.568 ----- 1.039 0.056 -0.401 0.118 RESID 214 (M): 0.708 ----- -0.932 -0.085 -0.410 0.013 RESID 215 (M): -2.117 ----- 1.605 0.406 -0.267 0.334 RESID 216 (T): 1.717 ----- -0.522 -0.688 -0.579 0.245 RESID 217 (A): -1.400 ----- 0.963 -0.003 -0.549 -0.341 RESID 218 (C): -4.930 ----- 1.660 1.510 -0.377 -0.361 RESID 219 (Q): 0.971 ----- 0.167 0.589 -1.240 0.061 RESID 220 (G): -3.403 ----- 0.714 -0.489 ----- -0.112 DATA CS_STAT_INFO N RMS: 2.473 ppm Count: 168 Average Difference: 0.028 +/- 2.480 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.999 ppm Count: 179 Average Difference: -0.063 +/- 1.000 ppm DATA CS_STAT_INFO CA RMS: 1.187 ppm Count: 188 Average Difference: 0.310 +/- 1.149 ppm DATA CS_STAT_INFO CB RMS: 1.275 ppm Count: 164 Average Difference: 0.932 +/- 0.873 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 168 Average Difference: -0.010 +/- 0.458 ppm ############################################################################ For conformer 91: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 117.381 4.416 RESID 2 (I): C 175.076 175.076 174.957 0.119 RESID 2 (I): CA 60.065 60.065 59.582 0.483 RESID 2 (I): CB 36.922 36.922 40.937 -4.015 RESID 2 (I): H 8.833 8.833 7.923 0.910 RESID 3 (V): N 123.386 123.386 120.156 3.230 RESID 3 (V): C 173.600 173.600 173.745 -0.145 RESID 3 (V): CA 58.889 58.889 60.008 -1.119 RESID 3 (V): CB 34.329 34.329 35.742 -1.413 RESID 3 (V): H 8.866 8.866 8.924 -0.058 RESID 4 (Q): N 122.509 122.509 122.851 -0.342 RESID 4 (Q): C 176.878 176.878 175.627 1.251 RESID 4 (Q): CA 54.598 54.598 54.487 0.111 RESID 4 (Q): CB 29.830 29.830 30.553 -0.723 RESID 4 (Q): H 8.295 8.295 8.332 -0.037 RESID 5 (N): N 124.919 124.919 123.403 1.516 RESID 5 (N): C 177.265 177.265 177.582 -0.317 RESID 5 (N): CA 50.735 50.735 53.384 -2.649 RESID 5 (N): CB 38.044 38.044 39.609 -1.565 RESID 5 (N): H 8.826 8.826 8.871 -0.045 RESID 6 (L): N 119.054 119.054 122.646 -3.592 RESID 6 (L): C 178.117 178.117 177.758 0.359 RESID 6 (L): CA 57.091 57.091 57.351 -0.260 RESID 6 (L): CB 40.486 40.486 41.409 -0.923 RESID 6 (L): H 8.122 8.122 8.732 -0.610 RESID 7 (Q): N 116.418 116.418 116.402 0.016 RESID 7 (Q): C 176.219 176.219 176.341 -0.122 RESID 7 (Q): CA 55.744 55.744 55.565 0.179 RESID 7 (Q): CB 27.704 27.704 28.575 -0.871 RESID 7 (Q): H 7.508 7.508 8.452 -0.944 RESID 8 (G): N 108.195 108.195 105.934 2.261 RESID 8 (G): C 174.173 174.173 173.984 0.189 RESID 8 (G): CA 44.989 44.989 45.172 -0.183 RESID 8 (G): H 8.030 8.030 7.588 0.442 RESID 9 (Q): N 120.479 120.479 119.145 1.334 RESID 9 (Q): C 175.131 175.131 175.557 -0.426 RESID 9 (Q): CA 53.889 53.889 55.037 -1.148 RESID 9 (Q): CB 28.735 28.735 29.191 -0.456 RESID 9 (Q): H 7.856 7.856 8.023 -0.167 RESID 10 (M): N 121.290 121.290 122.976 -1.686 RESID 10 (M): C 175.928 175.928 175.860 0.068 RESID 10 (M): CA 53.759 53.759 54.444 -0.685 RESID 10 (M): CB 30.347 30.347 31.032 -0.685 RESID 10 (M): H 8.403 8.403 8.587 -0.184 RESID 11 (V): N 120.364 120.364 124.502 -4.138 RESID 11 (V): C 174.208 174.208 174.014 0.194 RESID 11 (V): CA 59.235 59.235 58.909 0.326 RESID 11 (V): CB 34.606 34.606 36.433 -1.827 RESID 11 (V): H 9.036 9.036 9.011 0.025 RESID 12 (H): N 121.877 121.877 123.734 -1.857 RESID 12 (H): CA 56.827 56.827 55.787 1.040 RESID 12 (H): CB 31.713 31.713 30.576 1.137 RESID 12 (H): H 8.642 8.642 8.472 0.170 RESID 13 (Q): N 126.102 126.102 126.903 -0.801 RESID 13 (Q): C 173.703 173.703 174.012 -0.309 RESID 13 (Q): CA 53.626 53.626 54.205 -0.579 RESID 13 (Q): CB 31.524 31.524 30.967 0.557 RESID 13 (Q): H 7.905 7.905 7.828 0.077 RESID 14 (A): N 125.798 125.798 128.877 -3.079 RESID 14 (A): C 178.115 178.115 178.094 0.021 RESID 14 (A): CA 51.739 51.739 52.422 -0.683 RESID 14 (A): CB 18.009 18.009 19.621 -1.612 RESID 14 (A): H 8.248 8.248 8.474 -0.226 RESID 15 (I): N 121.853 121.853 123.209 -1.356 RESID 15 (I): C 174.670 174.670 176.334 -1.664 RESID 15 (I): CA 61.604 61.604 62.134 -0.530 RESID 15 (I): CB 37.613 37.613 38.172 -0.559 RESID 15 (I): H 8.207 8.207 8.462 -0.255 RESID 16 (S): N 123.681 123.681 123.442 0.239 RESID 16 (S): C 174.298 174.298 174.356 -0.058 RESID 16 (S): CA 55.823 55.823 57.392 -1.569 RESID 16 (S): CB 63.057 63.057 63.460 -0.403 RESID 16 (S): H 8.391 8.391 8.204 0.187 RESID 17 (P): C 178.827 178.827 177.700 1.127 RESID 17 (P): CA 65.038 65.038 65.425 -0.387 RESID 17 (P): CB 31.142 31.142 31.743 -0.601 RESID 18 (R): N 116.467 116.467 116.666 -0.199 RESID 18 (R): C 179.351 179.351 178.515 0.836 RESID 18 (R): CA 58.853 58.853 59.002 -0.149 RESID 18 (R): CB 28.926 28.926 28.957 -0.031 RESID 18 (R): H 7.914 7.914 8.857 -0.943 RESID 19 (T): N 119.838 119.838 115.399 4.439 RESID 19 (T): C 175.796 175.796 176.658 -0.862 RESID 19 (T): CA 65.919 65.919 65.532 0.387 RESID 19 (T): CB 67.762 67.762 68.671 -0.909 RESID 19 (T): H 7.620 7.620 7.260 0.360 RESID 20 (L): N 121.383 121.383 123.691 -2.308 RESID 20 (L): C 178.591 178.591 178.618 -0.027 RESID 20 (L): CA 57.802 57.802 58.227 -0.425 RESID 20 (L): CB 40.426 40.426 41.888 -1.462 RESID 20 (L): H 7.963 7.963 8.504 -0.541 RESID 21 (N): N 116.284 116.284 117.476 -1.192 RESID 21 (N): C 177.526 177.526 177.856 -0.330 RESID 21 (N): CA 55.679 55.679 55.966 -0.287 RESID 21 (N): CB 37.657 37.657 37.827 -0.170 RESID 21 (N): H 8.518 8.518 8.395 0.123 RESID 22 (A): N 122.464 122.464 123.667 -1.203 RESID 22 (A): CA 54.486 54.486 55.184 -0.698 RESID 22 (A): CB 17.409 17.409 18.185 -0.776 RESID 22 (A): H 7.686 7.686 8.011 -0.325 RESID 23 (W): C 175.906 175.906 178.006 -2.100 RESID 23 (W): CA 58.118 58.118 59.943 -1.825 RESID 24 (V): N 118.364 118.364 119.446 -1.082 RESID 24 (V): C 178.306 178.306 177.890 0.416 RESID 24 (V): CA 66.121 66.121 64.775 1.347 RESID 24 (V): CB 30.675 30.675 31.244 -0.569 RESID 24 (V): H 8.211 8.211 8.233 -0.022 RESID 25 (K): N 118.058 118.058 120.233 -2.175 RESID 25 (K): C 178.704 178.704 178.990 -0.286 RESID 25 (K): CA 58.386 58.386 58.790 -0.404 RESID 25 (K): CB 30.792 30.792 32.106 -1.314 RESID 25 (K): H 7.664 7.664 7.597 0.067 RESID 26 (V): C 177.469 177.469 177.938 -0.469 RESID 26 (V): CA 65.601 65.601 66.649 -1.048 RESID 27 (V): N 120.450 120.450 119.269 1.181 RESID 27 (V): C 179.017 179.017 177.815 1.202 RESID 27 (V): CA 65.332 65.332 66.023 -0.691 RESID 27 (V): H 7.267 7.267 7.438 -0.171 RESID 28 (E): N 120.013 120.013 118.739 1.274 RESID 28 (E): C 178.548 178.548 179.507 -0.959 RESID 28 (E): CA 58.829 58.829 59.354 -0.525 RESID 28 (E): CB 28.996 28.996 29.376 -0.380 RESID 28 (E): H 8.152 8.152 7.588 0.564 RESID 29 (E): N 116.341 116.341 118.346 -2.005 RESID 29 (E): C 178.425 178.425 178.508 -0.083 RESID 29 (E): CA 58.074 58.074 58.075 -0.001 RESID 29 (E): CB 29.963 29.963 30.360 -0.397 RESID 29 (E): H 8.016 8.016 8.056 -0.040 RESID 30 (K): N 115.917 115.917 119.531 -3.614 RESID 30 (K): C 176.723 176.723 175.670 1.053 RESID 30 (K): CA 54.979 54.979 54.083 0.896 RESID 30 (K): CB 31.428 31.428 29.964 1.464 RESID 30 (K): H 8.305 8.305 8.265 0.040 RESID 31 (A): N 123.568 123.568 123.512 0.056 RESID 31 (A): C 174.002 174.002 176.684 -2.682 RESID 31 (A): CA 52.659 52.659 54.386 -1.727 RESID 31 (A): CB 16.561 16.561 18.330 -1.769 RESID 31 (A): H 7.776 7.776 7.355 0.421 RESID 32 (F): N 113.734 113.734 116.420 -2.686 RESID 32 (F): C 174.655 174.655 174.431 0.224 RESID 32 (F): CA 57.609 57.609 56.039 1.570 RESID 32 (F): CB 36.684 36.684 37.799 -1.115 RESID 32 (F): H 7.165 7.165 8.148 -0.983 RESID 33 (S): N 114.771 114.771 118.517 -3.746 RESID 33 (S): C 173.330 173.330 174.361 -1.031 RESID 33 (S): CA 56.575 56.575 56.928 -0.353 RESID 33 (S): CB 62.710 62.710 63.550 -0.840 RESID 33 (S): H 7.103 7.103 7.471 -0.368 RESID 34 (P): C 178.587 178.587 178.282 0.305 RESID 34 (P): CA 65.758 65.758 65.237 0.521 RESID 34 (P): CB 30.853 30.853 31.812 -0.959 RESID 35 (E): N 116.146 116.146 118.434 -2.288 RESID 35 (E): C 177.344 177.344 178.313 -0.969 RESID 35 (E): CA 58.325 58.325 58.860 -0.535 RESID 35 (E): CB 28.896 28.896 29.284 -0.388 RESID 35 (E): H 8.524 8.524 8.554 -0.030 RESID 36 (V): N 117.234 117.234 119.318 -2.084 RESID 36 (V): C 176.812 176.812 177.992 -1.180 RESID 36 (V): CA 64.662 64.662 66.029 -1.367 RESID 36 (V): CB 30.815 30.815 31.828 -1.013 RESID 36 (V): H 8.182 8.182 7.900 0.282 RESID 37 (I): N 119.576 119.576 120.665 -1.089 RESID 37 (I): C 175.364 175.364 175.069 0.295 RESID 37 (I): CA 67.294 67.294 66.410 0.884 RESID 37 (I): CB 34.073 34.073 35.165 -1.092 RESID 37 (I): H 7.438 7.438 7.596 -0.158 RESID 38 (P): C 180.208 180.208 179.060 1.148 RESID 38 (P): CA 64.949 64.949 65.887 -0.938 RESID 38 (P): CB 29.647 29.647 31.535 -1.888 RESID 39 (M): N 116.366 116.366 116.618 -0.252 RESID 39 (M): C 177.328 177.328 178.352 -1.024 RESID 39 (M): CA 57.774 57.774 57.249 0.525 RESID 39 (M): CB 31.107 31.107 31.564 -0.457 RESID 39 (M): H 7.018 7.018 7.539 -0.521 RESID 40 (F): N 120.980 120.980 121.004 -0.024 RESID 40 (F): C 178.739 178.739 177.001 1.738 RESID 40 (F): CA 61.458 61.458 61.455 0.003 RESID 40 (F): CB 37.615 37.615 38.671 -1.056 RESID 40 (F): H 8.748 8.748 8.959 -0.211 RESID 41 (S): N 114.837 114.837 115.423 -0.586 RESID 41 (S): C 175.784 175.784 175.748 0.036 RESID 41 (S): CA 61.979 61.979 61.180 0.799 RESID 41 (S): H 8.327 8.327 8.079 0.248 RESID 42 (A): N 122.409 122.409 123.136 -0.727 RESID 42 (A): C 180.423 180.423 180.193 0.230 RESID 42 (A): CA 54.191 54.191 54.424 -0.233 RESID 42 (A): CB 17.418 17.418 18.926 -1.508 RESID 42 (A): H 7.703 7.703 7.506 0.197 RESID 43 (L): C 176.663 176.663 178.504 -1.841 RESID 43 (L): CA 55.701 55.701 57.031 -1.330 RESID 44 (S): N 109.630 109.630 112.734 -3.104 RESID 44 (S): C 174.789 174.789 173.326 1.463 RESID 44 (S): CA 57.060 57.060 58.029 -0.969 RESID 44 (S): CB 62.801 62.801 62.867 -0.066 RESID 44 (S): H 7.083 7.083 7.531 -0.448 RESID 45 (E): N 125.573 125.573 121.127 4.446 RESID 45 (E): C 178.209 178.209 177.097 1.112 RESID 45 (E): CA 57.828 57.828 57.490 0.338 RESID 45 (E): CB 28.286 28.286 29.573 -1.287 RESID 45 (E): H 7.005 7.005 7.019 -0.014 RESID 46 (G): N 115.883 115.883 111.145 4.738 RESID 46 (G): C 174.335 174.335 174.272 0.063 RESID 46 (G): CA 45.438 45.438 44.894 0.544 RESID 46 (G): H 9.218 9.218 8.419 0.799 RESID 47 (A): N 120.289 120.289 124.627 -4.338 RESID 47 (A): C 178.457 178.457 177.259 1.198 RESID 47 (A): CA 52.699 52.699 51.980 0.719 RESID 47 (A): CB 19.300 19.300 19.350 -0.050 RESID 47 (A): H 7.425 7.425 7.438 -0.013 RESID 48 (T): N 109.456 109.456 115.785 -6.329 RESID 48 (T): C 174.625 174.625 174.533 0.092 RESID 48 (T): CA 59.497 59.497 59.725 -0.228 RESID 48 (T): CB 68.913 68.913 68.778 0.135 RESID 48 (T): H 8.714 8.714 8.084 0.630 RESID 49 (P): C 176.943 176.943 178.593 -1.650 RESID 49 (P): CA 66.751 66.751 66.320 0.431 RESID 49 (P): CB 29.736 29.736 31.596 -1.860 RESID 50 (Q): N 116.430 116.430 117.152 -0.722 RESID 50 (Q): C 178.919 178.919 177.908 1.011 RESID 50 (Q): CA 59.693 59.693 59.003 0.690 RESID 50 (Q): CB 28.084 28.084 28.050 0.034 RESID 50 (Q): H 8.343 8.343 7.986 0.357 RESID 51 (D): N 120.777 120.777 120.551 0.226 RESID 51 (D): C 178.224 178.224 179.085 -0.861 RESID 51 (D): CA 57.243 57.243 57.343 -0.100 RESID 51 (D): CB 40.659 40.659 40.520 0.139 RESID 51 (D): H 7.911 7.911 7.717 0.194 RESID 52 (L): N 120.348 120.348 119.629 0.719 RESID 52 (L): C 178.982 178.982 179.130 -0.148 RESID 52 (L): CA 57.719 57.719 58.184 -0.465 RESID 52 (L): CB 39.370 39.370 41.779 -2.409 RESID 52 (L): H 8.047 8.047 8.342 -0.295 RESID 53 (N): N 118.184 118.184 116.775 1.409 RESID 53 (N): C 178.149 178.149 177.591 0.558 RESID 53 (N): CA 56.040 56.040 56.067 -0.027 RESID 53 (N): CB 36.716 36.716 38.467 -1.751 RESID 53 (N): H 8.598 8.598 8.365 0.233 RESID 54 (T): N 120.221 120.221 117.861 2.360 RESID 54 (T): C 177.093 177.093 176.855 0.238 RESID 54 (T): CA 66.747 66.747 66.876 -0.129 RESID 54 (T): CB 67.605 67.605 68.638 -1.033 RESID 54 (T): H 8.376 8.376 8.037 0.339 RESID 55 (M): N 120.351 120.351 119.714 0.637 RESID 55 (M): C 179.471 179.471 179.092 0.379 RESID 55 (M): CA 59.922 59.922 57.916 2.006 RESID 55 (M): CB 32.091 32.091 31.856 0.235 RESID 55 (M): H 7.899 7.899 7.986 -0.087 RESID 56 (L): N 121.056 121.056 119.727 1.329 RESID 56 (L): C 178.977 178.977 179.545 -0.568 RESID 56 (L): CA 57.792 57.792 57.413 0.379 RESID 56 (L): CB 40.223 40.223 41.453 -1.230 RESID 56 (L): H 8.531 8.531 8.024 0.506 RESID 57 (N): N 116.462 116.462 117.755 -1.293 RESID 57 (N): C 177.102 177.102 177.934 -0.832 RESID 57 (N): CA 54.773 54.773 55.938 -1.165 RESID 57 (N): CB 37.592 37.592 38.309 -0.716 RESID 57 (N): H 8.376 8.376 8.590 -0.214 RESID 58 (T): N 111.759 111.759 115.598 -3.839 RESID 58 (T): C 174.958 174.958 175.681 -0.723 RESID 58 (T): CA 63.640 63.640 65.807 -2.167 RESID 58 (T): CB 69.069 69.069 69.344 -0.275 RESID 58 (T): H 7.485 7.485 7.758 -0.273 RESID 59 (V): N 120.111 120.111 115.344 4.767 RESID 59 (V): C 175.994 175.994 176.642 -0.648 RESID 59 (V): CA 62.564 62.564 60.085 2.479 RESID 59 (V): CB 30.523 30.523 30.884 -0.361 RESID 59 (V): H 7.304 7.304 7.482 -0.178 RESID 60 (G): N 113.268 113.268 111.046 2.222 RESID 60 (G): C 174.472 174.472 175.213 -0.741 RESID 60 (G): CA 44.892 44.892 47.125 -2.233 RESID 60 (G): H 8.192 8.192 7.420 0.772 RESID 61 (G): N 108.982 108.982 108.413 0.569 RESID 61 (G): C 173.931 173.931 175.306 -1.375 RESID 61 (G): CA 44.891 44.891 45.787 -0.896 RESID 61 (G): H 8.208 8.208 8.255 -0.047 RESID 62 (H): N 119.366 119.366 122.444 -3.078 RESID 62 (H): CA 55.375 55.375 55.042 0.333 RESID 62 (H): CB 28.338 28.338 28.361 -0.023 RESID 62 (H): H 8.250 8.250 7.584 0.666 RESID 63 (Q): N 120.109 120.109 124.768 -4.659 RESID 63 (Q): C 178.616 178.616 177.532 1.084 RESID 63 (Q): CA 60.120 60.120 59.593 0.527 RESID 63 (Q): CB 27.520 27.520 28.979 -1.458 RESID 63 (Q): H 8.314 8.314 8.059 0.255 RESID 64 (A): N 122.074 122.074 121.847 0.227 RESID 64 (A): C 180.645 180.645 179.232 1.413 RESID 64 (A): CA 54.781 54.781 54.920 -0.139 RESID 64 (A): CB 16.830 16.830 18.114 -1.284 RESID 64 (A): H 8.641 8.641 8.500 0.141 RESID 65 (A): N 122.037 122.037 121.729 0.308 RESID 65 (A): C 179.165 179.165 179.223 -0.058 RESID 65 (A): CA 54.300 54.300 54.967 -0.667 RESID 65 (A): CB 17.403 17.403 18.523 -1.121 RESID 65 (A): H 7.947 7.947 8.248 -0.301 RESID 66 (M): N 115.905 115.905 119.046 -3.141 RESID 66 (M): C 179.427 179.427 178.148 1.279 RESID 66 (M): CA 56.210 56.210 58.155 -1.945 RESID 66 (M): CB 29.680 29.680 31.940 -2.260 RESID 66 (M): H 8.328 8.328 8.487 -0.159 RESID 67 (Q): N 120.620 120.620 119.240 1.380 RESID 67 (Q): C 178.381 178.381 178.244 0.137 RESID 67 (Q): CA 58.494 58.494 59.137 -0.643 RESID 67 (Q): CB 26.902 26.902 28.575 -1.673 RESID 67 (Q): H 8.177 8.177 8.132 0.045 RESID 68 (M): N 119.708 119.708 120.107 -0.399 RESID 68 (M): C 179.669 179.669 178.321 1.348 RESID 68 (M): CA 58.422 58.422 57.439 0.983 RESID 68 (M): CB 31.717 31.717 32.156 -0.439 RESID 68 (M): H 7.565 7.565 7.676 -0.111 RESID 69 (L): N 123.233 123.233 121.112 2.121 RESID 69 (L): C 178.454 178.454 178.470 -0.016 RESID 69 (L): CA 58.509 58.509 58.819 -0.310 RESID 69 (L): CB 40.712 40.712 41.614 -0.902 RESID 69 (L): H 8.292 8.292 8.424 -0.132 RESID 70 (K): N 119.545 119.545 119.117 0.428 RESID 70 (K): C 178.891 178.891 179.306 -0.415 RESID 70 (K): CA 59.369 59.369 59.751 -0.382 RESID 70 (K): CB 30.800 30.800 31.822 -1.022 RESID 70 (K): H 8.309 8.309 8.354 -0.045 RESID 71 (E): N 119.052 119.052 118.062 0.990 RESID 71 (E): C 179.463 179.463 179.218 0.245 RESID 71 (E): CA 59.085 59.085 59.652 -0.567 RESID 71 (E): CB 28.395 28.395 29.483 -1.089 RESID 71 (E): H 8.167 8.167 7.988 0.179 RESID 72 (T): N 117.959 117.959 116.682 1.277 RESID 72 (T): C 175.916 175.916 176.355 -0.439 RESID 72 (T): CA 66.929 66.929 67.122 -0.193 RESID 72 (T): CB 68.245 68.245 68.699 -0.454 RESID 72 (T): H 7.798 7.798 7.711 0.087 RESID 73 (I): N 122.304 122.304 122.049 0.255 RESID 73 (I): C 176.862 176.862 177.620 -0.758 RESID 73 (I): CA 65.578 65.578 65.757 -0.179 RESID 73 (I): CB 37.005 37.005 37.862 -0.857 RESID 73 (I): H 8.264 8.264 8.624 -0.360 RESID 74 (N): N 116.969 116.969 118.110 -1.141 RESID 74 (N): C 178.642 178.642 177.413 1.229 RESID 74 (N): CA 55.608 55.608 56.487 -0.879 RESID 74 (N): CB 36.993 36.993 38.353 -1.360 RESID 74 (N): H 8.168 8.168 8.595 -0.427 RESID 75 (E): N 122.119 122.119 119.639 2.480 RESID 75 (E): C 179.549 179.549 179.039 0.510 RESID 75 (E): CA 58.922 58.922 59.297 -0.375 RESID 75 (E): CB 28.408 28.408 29.245 -0.837 RESID 75 (E): H 7.917 7.917 7.919 -0.002 RESID 76 (E): N 120.864 120.864 118.962 1.902 RESID 76 (E): C 179.419 179.419 178.478 0.941 RESID 76 (E): CA 57.666 57.666 58.338 -0.672 RESID 76 (E): CB 26.090 26.090 28.372 -2.282 RESID 76 (E): H 8.093 8.093 8.170 -0.077 RESID 77 (A): N 124.313 124.313 121.306 3.007 RESID 77 (A): C 178.886 178.886 179.578 -0.692 RESID 77 (A): CA 54.409 54.409 54.863 -0.454 RESID 77 (A): CB 16.646 16.646 17.981 -1.335 RESID 77 (A): H 8.252 8.252 7.944 0.308 RESID 78 (A): N 119.677 119.677 120.314 -0.637 RESID 78 (A): C 181.363 181.363 179.345 2.018 RESID 78 (A): CA 54.216 54.216 54.992 -0.776 RESID 78 (A): CB 16.780 16.780 18.261 -1.481 RESID 78 (A): H 7.448 7.448 7.680 -0.232 RESID 79 (E): N 121.439 121.439 119.800 1.639 RESID 79 (E): C 178.435 178.435 178.088 0.347 RESID 79 (E): CA 58.108 58.108 58.600 -0.492 RESID 79 (E): CB 28.086 28.086 29.450 -1.364 RESID 79 (E): H 7.703 7.703 7.658 0.045 RESID 80 (W): N 121.542 121.542 121.436 0.106 RESID 80 (W): C 179.638 179.638 178.119 1.519 RESID 80 (W): CA 61.332 61.332 60.355 0.977 RESID 80 (W): CB 28.839 28.839 29.627 -0.787 RESID 80 (W): H 8.403 8.403 8.645 -0.242 RESID 81 (D): N 120.032 120.032 119.334 0.698 RESID 81 (D): C 178.560 178.560 178.402 0.158 RESID 81 (D): CA 57.136 57.136 56.971 0.166 RESID 81 (D): CB 38.998 38.998 40.426 -1.429 RESID 81 (D): H 8.160 8.160 8.150 0.010 RESID 82 (R): N 121.010 121.010 118.603 2.407 RESID 82 (R): C 178.218 178.218 178.514 -0.296 RESID 82 (R): CA 58.773 58.773 57.966 0.807 RESID 82 (R): CB 29.634 29.634 30.080 -0.446 RESID 82 (R): H 7.773 7.773 7.377 0.396 RESID 83 (L): N 117.073 117.073 118.283 -1.210 RESID 83 (L): C 176.303 176.303 176.178 0.125 RESID 83 (L): CA 54.728 54.728 55.773 -1.045 RESID 83 (L): CB 41.595 41.595 42.549 -0.954 RESID 83 (L): H 7.524 7.524 7.817 -0.293 RESID 84 (H): N 117.332 117.332 116.279 1.053 RESID 84 (H): CA 52.667 52.667 52.770 -0.103 RESID 84 (H): CB 26.492 26.492 28.643 -2.151 RESID 84 (H): H 7.605 7.605 7.879 -0.274 RESID 85 (P): C 177.121 177.121 176.907 0.214 RESID 85 (P): CA 62.693 62.693 62.292 0.401 RESID 85 (P): CB 30.970 30.970 32.240 -1.270 RESID 86 (V): N 121.026 121.026 119.267 1.759 RESID 86 (V): C 176.285 176.285 175.505 0.780 RESID 86 (V): CA 61.702 61.702 62.645 -0.944 RESID 86 (V): CB 31.980 31.980 32.338 -0.358 RESID 86 (V): H 8.128 8.128 8.187 -0.059 RESID 87 (H): N 125.331 125.331 126.719 -1.388 RESID 87 (H): CA 55.413 55.413 55.556 -0.143 RESID 87 (H): CB 29.192 29.192 30.470 -1.278 RESID 87 (H): H 8.764 8.764 8.701 0.063 RESID 88 (A): N 127.669 127.669 128.873 -1.204 RESID 88 (A): C 177.486 177.486 177.848 -0.362 RESID 88 (A): CA 51.838 51.838 52.648 -0.810 RESID 88 (A): CB 18.382 18.382 19.590 -1.208 RESID 88 (A): H 8.390 8.390 8.446 -0.056 RESID 89 (G): N 109.329 109.329 108.647 0.682 RESID 89 (G): C 171.236 171.236 173.001 -1.765 RESID 89 (G): CA 43.948 43.948 44.291 -0.343 RESID 89 (G): H 7.941 7.941 8.158 -0.217 RESID 90 (P): C 176.958 176.958 175.979 0.979 RESID 90 (P): CA 62.511 62.511 62.414 0.097 RESID 90 (P): CB 31.228 31.228 32.304 -1.076 RESID 91 (I): N 122.182 122.182 122.089 0.093 RESID 91 (I): C 175.783 175.783 176.098 -0.315 RESID 91 (I): CA 59.715 59.715 59.740 -0.025 RESID 91 (I): CB 37.690 37.690 37.863 -0.173 RESID 91 (I): H 8.241 8.241 8.192 0.049 RESID 92 (A): N 130.752 130.752 130.549 0.203 RESID 92 (A): C 175.049 175.049 176.937 -1.888 RESID 92 (A): CA 50.053 50.053 50.904 -0.851 RESID 92 (A): CB 17.025 17.025 18.502 -1.477 RESID 92 (A): H 8.263 8.263 8.352 -0.089 RESID 93 (P): C 178.175 178.175 177.158 1.017 RESID 93 (P): CA 63.531 63.531 64.456 -0.925 RESID 93 (P): CB 30.598 30.598 31.838 -1.240 RESID 94 (G): N 112.274 112.274 103.934 8.340 RESID 94 (G): C 174.269 174.269 173.770 0.499 RESID 94 (G): CA 44.950 44.950 44.891 0.059 RESID 94 (G): H 8.613 8.613 8.095 0.518 RESID 95 (Q): N 120.049 120.049 118.640 1.409 RESID 95 (Q): C 175.195 175.195 175.208 -0.013 RESID 95 (Q): CA 54.181 54.181 53.847 0.334 RESID 95 (Q): CB 28.964 28.964 31.401 -2.437 RESID 95 (Q): H 7.788 7.788 7.874 -0.086 RESID 96 (M): N 121.542 121.542 117.947 3.595 RESID 96 (M): C 176.075 176.075 175.469 0.606 RESID 96 (M): CA 54.302 54.302 53.725 0.577 RESID 96 (M): CB 33.487 33.487 33.581 -0.094 RESID 96 (M): H 8.414 8.414 8.250 0.164 RESID 97 (R): N 123.895 123.895 124.210 -0.315 RESID 97 (R): C 174.886 174.886 176.055 -1.169 RESID 97 (R): CA 54.851 54.851 56.269 -1.418 RESID 97 (R): CB 29.102 29.102 31.360 -2.259 RESID 97 (R): H 8.668 8.668 8.535 0.133 RESID 98 (E): N 123.454 123.454 125.954 -2.500 RESID 98 (E): C 174.698 174.698 175.169 -0.471 RESID 98 (E): CA 53.934 53.934 54.496 -0.562 RESID 98 (E): CB 28.870 28.870 29.086 -0.216 RESID 98 (E): H 8.640 8.640 8.834 -0.194 RESID 99 (P): C 177.310 177.310 176.959 0.351 RESID 99 (P): CA 62.255 62.255 61.934 0.321 RESID 100 (R): N 122.249 122.249 121.691 0.558 RESID 100 (R): C 178.541 178.541 178.436 0.105 RESID 100 (R): CA 52.791 52.791 54.495 -1.704 RESID 100 (R): CB 29.651 29.651 31.907 -2.256 RESID 100 (R): H 9.705 9.705 8.514 1.191 RESID 101 (G): N 117.171 117.171 108.838 8.333 RESID 101 (G): C 176.082 176.082 175.987 0.095 RESID 101 (G): CA 47.978 47.978 47.622 0.356 RESID 101 (G): H 11.576 11.576 9.274 2.302 RESID 102 (S): N 115.107 115.107 115.413 -0.306 RESID 102 (S): C 176.928 176.928 175.878 1.050 RESID 102 (S): CA 60.505 60.505 60.751 -0.246 RESID 102 (S): CB 61.273 61.273 62.513 -1.240 RESID 102 (S): H 9.200 9.200 8.449 0.751 RESID 103 (D): N 123.327 123.327 123.086 0.241 RESID 103 (D): C 179.792 179.792 178.169 1.623 RESID 103 (D): CA 56.436 56.436 57.209 -0.773 RESID 103 (D): CB 40.660 40.660 40.443 0.217 RESID 103 (D): H 7.313 7.313 7.364 -0.051 RESID 104 (I): N 126.089 126.089 119.013 7.076 RESID 104 (I): C 172.708 172.708 176.518 -3.810 RESID 104 (I): CA 65.268 65.268 64.014 1.254 RESID 104 (I): CB 35.733 35.733 37.435 -1.702 RESID 104 (I): H 7.376 7.376 7.447 -0.071 RESID 105 (A): N 112.574 112.574 118.244 -5.670 RESID 105 (A): C 177.245 177.245 177.573 -0.328 RESID 105 (A): CA 50.158 50.158 51.631 -1.473 RESID 105 (A): CB 17.583 17.583 19.128 -1.546 RESID 105 (A): H 6.905 6.905 7.547 -0.642 RESID 106 (G): N 102.545 102.545 106.583 -4.038 RESID 106 (G): C 173.806 173.806 175.595 -1.789 RESID 106 (G): CA 44.935 44.935 45.993 -1.058 RESID 106 (G): H 6.901 6.901 7.383 -0.482 RESID 107 (T): N 113.545 113.545 113.690 -0.145 RESID 107 (T): C 176.994 176.994 175.859 1.135 RESID 107 (T): CA 63.491 63.491 64.335 -0.844 RESID 107 (T): CB 68.163 68.163 68.964 -0.801 RESID 107 (T): H 8.167 8.167 7.794 0.373 RESID 108 (T): N 106.587 106.587 111.523 -4.936 RESID 108 (T): C 173.286 173.286 174.126 -0.840 RESID 108 (T): CA 60.644 60.644 61.344 -0.700 RESID 108 (T): CB 68.841 68.841 69.564 -0.723 RESID 108 (T): H 7.078 7.078 7.565 -0.487 RESID 109 (S): N 112.545 112.545 116.146 -3.601 RESID 109 (S): C 174.072 174.072 173.369 0.703 RESID 109 (S): CA 53.759 53.759 57.270 -3.511 RESID 109 (S): CB 65.925 65.925 65.125 0.800 RESID 109 (S): H 7.063 7.063 7.894 -0.831 RESID 110 (T): N 113.000 113.000 114.131 -1.131 RESID 110 (T): C 175.876 175.876 175.840 0.036 RESID 110 (T): CA 59.109 59.109 60.390 -1.281 RESID 110 (T): CB 70.769 70.769 70.275 0.494 RESID 110 (T): H 8.787 8.787 8.181 0.606 RESID 111 (L): N 122.955 122.955 123.011 -0.056 RESID 111 (L): C 178.190 178.190 179.102 -0.912 RESID 111 (L): CA 57.509 57.509 58.285 -0.777 RESID 111 (L): CB 39.984 39.984 41.014 -1.030 RESID 111 (L): H 8.744 8.744 8.666 0.078 RESID 112 (Q): N 116.038 116.038 117.505 -1.467 RESID 112 (Q): C 179.694 179.694 178.427 1.267 RESID 112 (Q): CA 59.104 59.104 59.567 -0.463 RESID 112 (Q): CB 26.831 26.831 27.840 -1.010 RESID 112 (Q): H 8.087 8.087 8.757 -0.670 RESID 113 (E): N 121.141 121.141 119.239 1.902 RESID 113 (E): C 177.739 177.739 179.122 -1.383 RESID 113 (E): CA 58.363 58.363 58.937 -0.574 RESID 113 (E): CB 28.268 28.268 28.967 -0.699 RESID 113 (E): H 7.597 7.597 7.657 -0.060 RESID 114 (Q): N 118.191 118.191 119.637 -1.446 RESID 114 (Q): C 178.242 178.242 178.799 -0.557 RESID 114 (Q): CA 59.584 59.584 59.419 0.165 RESID 114 (Q): CB 26.944 26.944 28.938 -1.994 RESID 114 (Q): H 7.939 7.939 8.229 -0.290 RESID 115 (I): N 118.450 118.450 120.068 -1.618 RESID 115 (I): C 179.560 179.560 178.157 1.403 RESID 115 (I): CA 65.128 65.128 64.969 0.159 RESID 115 (I): CB 37.374 37.374 37.742 -0.368 RESID 115 (I): H 8.568 8.568 8.660 -0.092 RESID 116 (G): N 111.333 111.333 108.213 3.120 RESID 116 (G): C 176.068 176.068 175.574 0.494 RESID 116 (G): CA 46.753 46.753 46.806 -0.053 RESID 116 (G): H 8.096 8.096 8.116 -0.020 RESID 117 (W): N 121.898 121.898 120.981 0.917 RESID 117 (W): C 178.922 178.922 178.288 0.634 RESID 117 (W): CA 61.621 61.621 58.647 2.974 RESID 117 (W): CB 26.857 26.857 29.490 -2.633 RESID 117 (W): H 8.209 8.209 7.810 0.399 RESID 118 (M): N 116.542 116.542 117.727 -1.185 RESID 118 (M): C 177.388 177.388 177.388 0.000 RESID 118 (M): CA 59.236 59.236 57.806 1.430 RESID 118 (M): CB 33.926 33.926 32.608 1.318 RESID 118 (M): H 8.444 8.444 8.381 0.063 RESID 119 (T): N 105.059 105.059 108.398 -3.339 RESID 119 (T): C 173.698 173.698 174.462 -0.764 RESID 119 (T): CA 60.733 60.733 61.767 -1.034 RESID 119 (T): CB 69.513 69.513 69.421 0.092 RESID 119 (T): H 7.846 7.846 7.829 0.017 RESID 120 (H): N 123.771 123.771 123.785 -0.014 RESID 120 (H): CA 56.833 56.833 56.493 0.340 RESID 120 (H): CB 28.064 28.064 31.707 -3.643 RESID 120 (H): H 7.164 7.164 7.705 -0.541 RESID 121 (N): N 119.903 119.903 119.068 0.835 RESID 121 (N): C 172.676 172.676 172.891 -0.215 RESID 121 (N): CA 48.856 48.856 50.591 -1.735 RESID 121 (N): CB 39.097 39.097 38.517 0.580 RESID 121 (N): H 7.343 7.343 7.437 -0.094 RESID 123 (P): C 177.534 177.534 176.080 1.454 RESID 123 (P): CA 63.741 63.741 63.213 0.528 RESID 123 (P): CB 31.775 31.775 32.281 -0.506 RESID 124 (I): N 122.849 122.849 121.970 0.879 RESID 124 (I): C 176.283 176.283 174.821 1.462 RESID 124 (I): CA 58.730 58.730 57.212 1.518 RESID 124 (I): CB 37.233 37.233 37.951 -0.718 RESID 124 (I): H 8.169 8.169 8.663 -0.494 RESID 125 (P): C 176.868 176.868 177.792 -0.924 RESID 125 (P): CA 62.385 62.385 61.987 0.398 RESID 125 (P): CB 27.782 27.782 29.810 -2.028 RESID 126 (V): N 116.294 116.294 118.666 -2.372 RESID 126 (V): C 176.590 176.590 177.065 -0.475 RESID 126 (V): CA 65.363 65.363 65.769 -0.406 RESID 126 (V): CB 29.835 29.835 30.497 -0.662 RESID 126 (V): H 8.970 8.970 8.207 0.763 RESID 127 (G): N 106.447 106.447 108.725 -2.278 RESID 127 (G): C 174.703 174.703 175.616 -0.913 RESID 127 (G): CA 46.749 46.749 47.270 -0.521 RESID 127 (G): H 7.652 7.652 8.413 -0.761 RESID 128 (E): N 121.623 121.623 122.134 -0.511 RESID 128 (E): C 179.564 179.564 178.952 0.612 RESID 128 (E): CA 57.803 57.803 59.126 -1.323 RESID 128 (E): CB 28.431 28.431 29.437 -1.006 RESID 128 (E): H 7.487 7.487 7.516 -0.029 RESID 129 (I): N 121.512 121.512 120.347 1.165 RESID 129 (I): C 176.160 176.160 177.283 -1.123 RESID 129 (I): CA 64.812 64.812 64.996 -0.184 RESID 129 (I): CB 37.048 37.048 37.554 -0.506 RESID 129 (I): H 7.989 7.989 8.007 -0.018 RESID 130 (Y): N 117.173 117.173 119.481 -2.308 RESID 130 (Y): C 178.253 178.253 177.100 1.153 RESID 130 (Y): CA 55.781 55.781 59.831 -4.051 RESID 130 (Y): CB 35.821 35.821 37.796 -1.975 RESID 130 (Y): H 7.165 7.165 7.635 -0.470 RESID 131 (K): N 116.783 116.783 119.500 -2.717 RESID 131 (K): C 177.704 177.704 178.732 -1.028 RESID 131 (K): CA 59.987 59.987 59.708 0.279 RESID 131 (K): CB 31.065 31.065 32.101 -1.036 RESID 131 (K): H 7.893 7.893 7.773 0.120 RESID 132 (R): N 118.109 118.109 119.621 -1.512 RESID 132 (R): C 179.163 179.163 178.767 0.396 RESID 132 (R): CA 59.443 59.443 59.367 0.076 RESID 132 (R): CB 28.311 28.311 29.869 -1.558 RESID 132 (R): H 7.444 7.444 7.747 -0.303 RESID 133 (W): N 122.208 122.208 118.937 3.271 RESID 133 (W): C 178.412 178.412 179.067 -0.655 RESID 133 (W): CA 57.982 57.982 59.057 -1.075 RESID 133 (W): CB 28.473 28.473 28.463 0.010 RESID 133 (W): H 7.848 7.848 7.580 0.268 RESID 134 (I): N 119.377 119.377 120.038 -0.661 RESID 134 (I): C 178.229 178.229 178.305 -0.076 RESID 134 (I): CA 64.967 64.967 65.831 -0.864 RESID 134 (I): CB 36.899 36.899 37.515 -0.616 RESID 134 (I): H 8.366 8.366 7.932 0.434 RESID 135 (I): N 121.583 121.583 120.083 1.500 RESID 135 (I): C 178.458 178.458 177.992 0.466 RESID 135 (I): CA 65.759 65.759 65.679 0.080 RESID 135 (I): CB 36.560 36.560 37.667 -1.107 RESID 135 (I): H 8.721 8.721 8.117 0.604 RESID 136 (L): N 122.910 122.910 119.874 3.036 RESID 136 (L): C 180.667 180.667 179.304 1.363 RESID 136 (L): CA 58.390 58.390 58.076 0.314 RESID 136 (L): CB 40.278 40.278 41.288 -1.010 RESID 136 (L): H 8.195 8.195 8.280 -0.085 RESID 137 (G): N 108.295 108.295 107.121 1.174 RESID 137 (G): C 175.559 175.559 176.082 -0.523 RESID 137 (G): CA 47.061 47.061 47.071 -0.010 RESID 137 (G): H 8.105 8.105 7.982 0.123 RESID 138 (L): N 123.082 123.082 122.771 0.311 RESID 138 (L): C 178.850 178.850 178.671 0.179 RESID 138 (L): CA 57.568 57.568 57.742 -0.174 RESID 138 (L): CB 40.986 40.986 41.623 -0.637 RESID 138 (L): H 9.333 9.333 8.352 0.981 RESID 139 (N): N 117.938 117.938 117.880 0.058 RESID 139 (N): C 177.742 177.742 177.412 0.330 RESID 139 (N): CA 56.583 56.583 56.317 0.266 RESID 139 (N): CB 38.574 38.574 37.648 0.926 RESID 139 (N): H 8.607 8.607 8.481 0.126 RESID 140 (K): N 119.634 119.634 120.537 -0.903 RESID 140 (K): C 178.941 178.941 179.174 -0.233 RESID 140 (K): CA 59.532 59.532 59.373 0.159 RESID 140 (K): CB 31.590 31.590 32.330 -0.740 RESID 140 (K): H 7.489 7.489 7.568 -0.079 RESID 141 (I): N 120.495 120.495 120.356 0.139 RESID 141 (I): C 178.242 178.242 177.862 0.380 RESID 141 (I): CA 64.715 64.715 65.327 -0.612 RESID 141 (I): CB 37.361 37.361 37.877 -0.516 RESID 141 (I): H 7.820 7.820 7.989 -0.169 RESID 142 (V): N 118.963 118.963 118.994 -0.031 RESID 142 (V): C 178.837 178.837 177.972 0.865 RESID 142 (V): CA 65.102 65.102 66.005 -0.903 RESID 142 (V): CB 30.802 30.802 31.093 -0.291 RESID 142 (V): H 8.420 8.420 8.309 0.111 RESID 143 (R): N 118.110 118.110 119.800 -1.690 RESID 143 (R): C 177.905 177.905 178.514 -0.609 RESID 143 (R): CA 58.020 58.020 59.061 -1.041 RESID 143 (R): CB 29.103 29.103 30.180 -1.077 RESID 143 (R): H 7.513 7.513 8.062 -0.549 RESID 144 (M): N 118.063 118.063 117.507 0.556 RESID 144 (M): CA 57.002 57.002 57.223 -0.221 RESID 144 (M): CB 31.937 31.937 32.363 -0.426 RESID 144 (M): H 7.708 7.708 7.742 -0.034 RESID 150 (I): C 175.950 175.950 177.046 -1.096 RESID 150 (I): CA 54.937 54.937 63.980 -9.043 RESID 151 (L): N 121.739 121.739 116.340 5.399 RESID 151 (L): C 179.081 179.081 177.436 1.645 RESID 151 (L): CA 57.887 57.887 57.320 0.567 RESID 151 (L): CB 40.276 40.276 41.178 -0.902 RESID 151 (L): H 8.088 8.088 7.810 0.278 RESID 152 (D): N 116.919 116.919 117.478 -0.559 RESID 152 (D): CA 54.733 54.733 53.678 1.055 RESID 152 (D): CB 37.577 37.577 42.214 -4.636 RESID 152 (D): H 8.280 8.280 8.029 0.251 RESID 154 (R): C 175.767 175.767 175.138 0.629 RESID 154 (R): CA 53.765 53.765 53.748 0.017 RESID 154 (R): CB 31.828 31.828 33.580 -1.752 RESID 155 (Q): N 127.597 127.597 126.187 1.410 RESID 155 (Q): C 177.138 177.138 174.937 2.201 RESID 155 (Q): CA 55.402 55.402 55.927 -0.525 RESID 155 (Q): CB 26.369 26.369 29.452 -3.083 RESID 155 (Q): H 7.702 7.702 7.749 -0.047 RESID 156 (G): N 116.971 116.971 112.591 4.380 RESID 156 (G): C 173.487 173.487 175.020 -1.533 RESID 156 (G): CA 44.620 44.620 43.003 1.617 RESID 156 (G): H 9.766 9.766 8.463 1.303 RESID 157 (P): C 177.024 177.024 177.120 -0.096 RESID 157 (P): CA 65.236 65.236 64.656 0.580 RESID 158 (K): N 115.398 115.398 114.967 0.431 RESID 158 (K): C 175.647 175.647 175.890 -0.243 RESID 158 (K): CA 53.552 53.552 54.790 -1.238 RESID 158 (K): CB 31.288 31.288 32.654 -1.366 RESID 158 (K): H 8.449 8.449 7.898 0.551 RESID 159 (E): N 126.015 126.015 123.289 2.726 RESID 159 (E): C 174.613 174.613 174.936 -0.323 RESID 159 (E): CA 53.094 53.094 53.595 -0.501 RESID 159 (E): CB 30.960 30.960 30.237 0.723 RESID 159 (E): H 6.965 6.965 7.569 -0.604 RESID 160 (P): C 177.549 177.549 177.069 0.480 RESID 160 (P): CA 62.981 62.981 63.148 -0.167 RESID 160 (P): CB 31.569 31.569 32.125 -0.556 RESID 161 (F): N 128.330 128.330 125.660 2.670 RESID 161 (F): C 176.802 176.802 177.074 -0.272 RESID 161 (F): CA 62.509 62.509 62.369 0.140 RESID 161 (F): CB 38.425 38.425 39.782 -1.357 RESID 161 (F): H 9.365 9.365 9.132 0.233 RESID 162 (R): N 115.935 115.935 118.752 -2.817 RESID 162 (R): C 177.306 177.306 177.312 -0.006 RESID 162 (R): CA 59.309 59.309 59.545 -0.236 RESID 162 (R): CB 28.973 28.973 29.531 -0.558 RESID 162 (R): H 8.955 8.955 8.550 0.405 RESID 163 (D): N 119.341 119.341 119.211 0.130 RESID 163 (D): C 178.200 178.200 178.139 0.061 RESID 163 (D): CA 56.673 56.673 57.018 -0.345 RESID 163 (D): CB 39.404 39.404 40.573 -1.169 RESID 163 (D): H 6.915 6.915 7.724 -0.809 RESID 164 (Y): N 124.517 124.517 122.070 2.447 RESID 164 (Y): C 176.010 176.010 176.858 -0.848 RESID 164 (Y): CA 59.022 59.022 61.247 -2.225 RESID 164 (Y): CB 37.334 37.334 38.016 -0.682 RESID 164 (Y): H 7.449 7.449 7.591 -0.142 RESID 165 (V): N 120.308 120.308 118.984 1.324 RESID 165 (V): C 177.809 177.809 177.858 -0.049 RESID 165 (V): CA 66.119 66.119 66.763 -0.644 RESID 165 (V): CB 30.516 30.516 31.026 -0.510 RESID 165 (V): H 8.233 8.233 7.968 0.265 RESID 166 (D): N 118.556 118.556 119.356 -0.800 RESID 166 (D): C 178.967 178.967 178.657 0.310 RESID 166 (D): CA 57.397 57.397 57.453 -0.056 RESID 166 (D): CB 40.402 40.402 40.142 0.260 RESID 166 (D): H 7.477 7.477 7.765 -0.288 RESID 167 (R): N 119.305 119.305 120.076 -0.771 RESID 167 (R): C 179.130 179.130 178.255 0.875 RESID 167 (R): CA 59.632 59.632 59.500 0.132 RESID 167 (R): CB 29.301 29.301 30.138 -0.837 RESID 167 (R): H 7.763 7.763 7.930 -0.167 RESID 168 (F): N 124.615 124.615 120.900 3.715 RESID 168 (F): CA 61.879 61.879 61.736 0.143 RESID 168 (F): H 8.964 8.964 8.554 0.410 RESID 193 (N): C 175.073 175.073 173.888 1.185 RESID 193 (N): CA 52.412 52.412 52.729 -0.317 RESID 193 (N): CB 37.527 37.527 39.872 -2.345 RESID 194 (A): N 124.930 124.930 122.091 2.839 RESID 194 (A): C 175.707 175.707 176.782 -1.075 RESID 194 (A): CA 51.299 51.299 51.702 -0.403 RESID 194 (A): CB 17.885 17.885 19.481 -1.596 RESID 194 (A): H 7.170 7.170 7.446 -0.276 RESID 195 (N): N 119.594 119.594 119.740 -0.146 RESID 195 (N): C 172.979 172.979 175.312 -2.333 RESID 195 (N): CA 50.967 50.967 52.261 -1.294 RESID 195 (N): CB 34.808 34.808 37.683 -2.875 RESID 195 (N): H 8.983 8.983 8.634 0.349 RESID 196 (P): C 178.957 178.957 178.164 0.793 RESID 196 (P): CA 66.313 66.313 66.043 0.270 RESID 196 (P): CB 31.188 31.188 31.790 -0.602 RESID 197 (D): N 115.874 115.874 117.259 -1.385 RESID 197 (D): C 179.114 179.114 178.099 1.015 RESID 197 (D): CA 56.882 56.882 56.347 0.535 RESID 197 (D): CB 40.320 40.320 40.626 -0.306 RESID 197 (D): H 7.625 7.625 9.189 -1.564 RESID 198 (C): N 116.924 116.924 119.255 -2.331 RESID 198 (C): C 176.465 176.465 176.126 0.339 RESID 198 (C): CA 63.169 63.169 61.785 1.384 RESID 198 (C): CB 27.167 27.167 28.236 -1.069 RESID 198 (C): H 8.464 8.464 7.881 0.583 RESID 199 (K): N 122.133 122.133 121.285 0.848 RESID 199 (K): C 178.115 178.115 178.282 -0.167 RESID 199 (K): CA 60.964 60.964 60.140 0.824 RESID 199 (K): CB 31.361 31.361 32.414 -1.053 RESID 199 (K): H 9.412 9.412 8.521 0.891 RESID 200 (T): N 113.262 113.262 112.622 0.640 RESID 200 (T): C 176.415 176.415 176.585 -0.170 RESID 200 (T): CA 66.219 66.219 65.609 0.610 RESID 200 (T): CB 68.297 68.297 68.652 -0.355 RESID 200 (T): H 7.494 7.494 7.676 -0.181 RESID 201 (I): N 122.732 122.732 121.161 1.571 RESID 201 (I): C 178.415 178.415 178.075 0.340 RESID 201 (I): CA 63.967 63.967 62.734 1.233 RESID 201 (I): CB 37.242 37.242 37.088 0.154 RESID 201 (I): H 6.728 6.728 7.129 -0.401 RESID 202 (L): N 119.251 119.251 120.709 -1.458 RESID 202 (L): C 180.658 180.658 179.154 1.504 RESID 202 (L): CA 57.064 57.064 57.874 -0.810 RESID 202 (L): CB 40.987 40.987 41.321 -0.334 RESID 202 (L): H 8.385 8.385 8.550 -0.165 RESID 203 (K): N 119.240 119.240 118.588 0.652 RESID 203 (K): C 178.347 178.347 177.092 1.255 RESID 203 (K): CA 58.297 58.297 57.954 0.343 RESID 203 (K): CB 30.704 30.704 32.535 -1.831 RESID 203 (K): H 8.395 8.395 8.463 -0.068 RESID 204 (A): N 120.584 120.584 121.087 -0.503 RESID 204 (A): C 178.811 178.811 177.585 1.226 RESID 204 (A): CA 52.939 52.939 51.771 1.168 RESID 204 (A): CB 17.462 17.462 19.312 -1.850 RESID 204 (A): H 7.115 7.115 7.420 -0.305 RESID 205 (L): N 118.684 118.684 120.258 -1.574 RESID 205 (L): C 178.468 178.468 177.481 0.987 RESID 205 (L): CA 55.890 55.890 54.111 1.779 RESID 205 (L): CB 41.404 41.404 42.800 -1.396 RESID 205 (L): H 7.352 7.352 7.184 0.168 RESID 206 (G): N 104.984 104.984 107.550 -2.566 RESID 206 (G): C 171.732 171.732 174.630 -2.898 RESID 206 (G): CA 43.912 43.912 44.375 -0.463 RESID 206 (G): H 7.381 7.381 8.369 -0.988 RESID 207 (P): C 178.227 178.227 177.662 0.565 RESID 207 (P): CA 63.017 63.017 63.807 -0.790 RESID 207 (P): CB 30.945 30.945 32.032 -1.087 RESID 208 (G): N 110.320 110.320 106.304 4.016 RESID 208 (G): C 174.622 174.622 173.550 1.072 RESID 208 (G): CA 44.911 44.911 44.168 0.743 RESID 208 (G): H 8.686 8.686 8.188 0.498 RESID 209 (A): N 123.707 123.707 123.758 -0.051 RESID 209 (A): C 177.737 177.737 177.665 0.072 RESID 209 (A): CA 52.003 52.003 52.505 -0.502 RESID 209 (A): CB 18.744 18.744 19.245 -0.502 RESID 209 (A): H 7.150 7.150 7.615 -0.465 RESID 210 (T): N 113.619 113.619 119.073 -5.454 RESID 210 (T): C 175.876 175.876 176.178 -0.302 RESID 210 (T): CA 60.024 60.024 61.039 -1.015 RESID 210 (T): CB 70.901 70.901 70.068 0.833 RESID 210 (T): H 8.527 8.527 7.828 0.699 RESID 211 (L): N 122.955 122.955 125.297 -2.342 RESID 211 (L): C 179.156 179.156 178.955 0.201 RESID 211 (L): CA 57.708 57.708 58.820 -1.112 RESID 211 (L): CB 40.105 40.105 41.600 -1.495 RESID 211 (L): H 8.744 8.744 8.722 0.022 RESID 212 (E): N 117.895 117.895 119.375 -1.480 RESID 212 (E): C 179.562 179.562 178.656 0.906 RESID 212 (E): CA 59.890 59.890 59.831 0.059 RESID 212 (E): CB 28.175 28.175 29.181 -1.006 RESID 212 (E): H 8.475 8.475 8.850 -0.375 RESID 213 (E): N 120.952 120.952 118.890 2.062 RESID 213 (E): C 180.145 180.145 179.129 1.016 RESID 213 (E): CA 58.972 58.972 59.260 -0.288 RESID 213 (E): CB 28.702 28.702 29.380 -0.678 RESID 213 (E): H 7.697 7.697 7.451 0.246 RESID 214 (M): N 120.336 120.336 119.054 1.282 RESID 214 (M): C 177.479 177.479 178.379 -0.900 RESID 214 (M): CA 59.799 59.799 59.746 0.053 RESID 214 (M): CB 32.189 32.189 32.658 -0.470 RESID 214 (M): H 8.425 8.425 8.430 -0.005 RESID 215 (M): N 117.288 117.288 119.623 -2.335 RESID 215 (M): C 179.727 179.727 178.191 1.536 RESID 215 (M): CA 58.940 58.940 58.434 0.506 RESID 215 (M): CB 31.779 31.779 32.075 -0.296 RESID 215 (M): H 8.724 8.724 8.382 0.342 RESID 216 (T): N 117.071 117.071 115.576 1.495 RESID 216 (T): C 176.723 176.723 177.128 -0.405 RESID 216 (T): CA 66.075 66.075 66.165 -0.090 RESID 216 (T): CB 68.086 68.086 68.708 -0.622 RESID 216 (T): H 8.249 8.249 8.000 0.249 RESID 217 (A): N 123.326 123.326 124.380 -1.054 RESID 217 (A): C 179.598 179.598 178.553 1.045 RESID 217 (A): CA 54.428 54.428 54.438 -0.010 RESID 217 (A): CB 18.026 18.026 18.429 -0.403 RESID 217 (A): H 7.888 7.888 8.071 -0.183 RESID 218 (C): N 111.345 111.345 116.410 -5.065 RESID 218 (C): C 175.569 175.569 174.153 1.416 RESID 218 (C): CA 59.945 59.945 58.552 1.393 RESID 218 (C): CB 27.627 27.627 27.904 -0.277 RESID 218 (C): H 7.323 7.323 7.654 -0.331 RESID 219 (Q): N 122.489 122.489 121.573 0.916 RESID 219 (Q): C 176.515 176.515 176.320 0.195 RESID 219 (Q): CA 57.867 57.867 57.376 0.491 RESID 219 (Q): CB 27.685 27.685 28.884 -1.199 RESID 219 (Q): H 7.449 7.449 7.446 0.003 RESID 220 (G): N 109.961 109.961 114.152 -4.191 RESID 220 (G): C 174.537 174.537 174.060 0.477 RESID 220 (G): CA 44.908 44.908 45.456 -0.548 RESID 220 (G): H 8.537 8.537 8.715 -0.178 N HA C CA CB H RESID 3 (V): 3.230 ----- -0.145 -1.119 -1.413 -0.058 RESID 4 (Q): -0.342 ----- 1.251 0.111 -0.723 -0.037 RESID 5 (N): 1.516 ----- -0.317 -2.649 -1.565 -0.045 RESID 6 (L): -3.592 ----- 0.359 -0.260 -0.923 -0.610 RESID 7 (Q): 0.016 ----- -0.122 0.179 -0.871 -0.944 RESID 8 (G): 2.261 ----- 0.189 -0.183 ----- 0.442 RESID 9 (Q): 1.334 ----- -0.426 -1.148 -0.456 -0.167 RESID 10 (M): -1.686 ----- 0.068 -0.685 -0.685 -0.184 RESID 11 (V): -4.138 ----- 0.194 0.326 -1.827 0.025 RESID 12 (H): -1.857 ----- ----- 1.040 1.137 0.170 RESID 13 (Q): -0.801 ----- -0.309 -0.579 0.557 0.077 RESID 14 (A): -3.079 ----- 0.021 -0.683 -1.612 -0.226 RESID 15 (I): -1.356 ----- -1.664 -0.530 -0.559 -0.255 RESID 16 (S): 0.239 ----- -0.058 -1.569 -0.403 0.187 RESID 17 (P): ----- ----- 1.127 -0.387 -0.601 ----- RESID 18 (R): -0.199 ----- 0.836 -0.149 -0.031 -0.943 RESID 19 (T): 4.439 ----- -0.862 0.387 -0.909 0.360 RESID 20 (L): -2.308 ----- -0.027 -0.425 -1.462 -0.541 RESID 21 (N): -1.192 ----- -0.330 -0.287 -0.170 0.123 RESID 22 (A): -1.203 ----- ----- -0.698 -0.776 -0.325 RESID 23 (W): ----- ----- -2.100 -1.825 ----- ----- RESID 24 (V): -1.082 ----- 0.416 1.347 -0.569 -0.022 RESID 25 (K): -2.175 ----- -0.286 -0.404 -1.314 0.067 RESID 26 (V): ----- ----- -0.469 -1.048 ----- ----- RESID 27 (V): 1.181 ----- 1.202 -0.691 ----- -0.171 RESID 28 (E): 1.274 ----- -0.959 -0.525 -0.380 0.564 RESID 29 (E): -2.005 ----- -0.083 -0.001 -0.397 -0.040 RESID 30 (K): -3.614 ----- 1.053 0.896 1.464 0.040 RESID 31 (A): 0.056 ----- -2.682 -1.727 -1.769 0.421 RESID 32 (F): -2.686 ----- 0.224 1.570 -1.115 -0.983 RESID 33 (S): -3.746 ----- -1.031 -0.353 -0.840 -0.368 RESID 34 (P): ----- ----- 0.305 0.521 -0.959 ----- RESID 35 (E): -2.288 ----- -0.969 -0.535 -0.388 -0.030 RESID 36 (V): -2.084 ----- -1.180 -1.367 -1.013 0.282 RESID 37 (I): -1.089 ----- 0.295 0.884 -1.092 -0.158 RESID 38 (P): ----- ----- 1.148 -0.938 -1.888 ----- RESID 39 (M): -0.252 ----- -1.024 0.525 -0.457 -0.521 RESID 40 (F): -0.024 ----- 1.738 0.003 -1.056 -0.211 RESID 41 (S): -0.586 ----- 0.036 0.799 ----- 0.248 RESID 42 (A): -0.727 ----- 0.230 -0.233 -1.508 0.197 RESID 43 (L): ----- ----- -1.841 -1.330 ----- ----- RESID 44 (S): -3.104 ----- 1.463 -0.969 -0.066 -0.448 RESID 45 (E): 4.446 ----- 1.112 0.338 -1.287 -0.014 RESID 46 (G): 4.738 ----- 0.063 0.544 ----- 0.799 RESID 47 (A): -4.338 ----- 1.198 0.719 -0.050 -0.013 RESID 48 (T): -6.329 ----- 0.092 -0.228 0.135 0.630 RESID 49 (P): ----- ----- -1.650 0.431 -1.860 ----- RESID 50 (Q): -0.722 ----- 1.011 0.690 0.034 0.357 RESID 51 (D): 0.226 ----- -0.861 -0.100 0.139 0.194 RESID 52 (L): 0.719 ----- -0.148 -0.465 -2.409 -0.295 RESID 53 (N): 1.409 ----- 0.558 -0.027 -1.751 0.233 RESID 54 (T): 2.360 ----- 0.238 -0.129 -1.033 0.339 RESID 55 (M): 0.637 ----- 0.379 2.006 0.235 -0.087 RESID 56 (L): 1.329 ----- -0.568 0.379 -1.230 0.506 RESID 57 (N): -1.293 ----- -0.832 -1.165 -0.716 -0.214 RESID 58 (T): -3.839 ----- -0.723 -2.167 -0.275 -0.273 RESID 59 (V): 4.767 ----- -0.648 2.479 -0.361 -0.178 RESID 60 (G): 2.222 ----- -0.741 -2.233 ----- 0.772 RESID 61 (G): 0.569 ----- -1.375 -0.896 ----- -0.047 RESID 62 (H): -3.078 ----- ----- 0.333 -0.023 0.666 RESID 63 (Q): -4.659 ----- 1.084 0.527 -1.458 0.255 RESID 64 (A): 0.227 ----- 1.413 -0.139 -1.284 0.141 RESID 65 (A): 0.308 ----- -0.058 -0.667 -1.121 -0.301 RESID 66 (M): -3.141 ----- 1.279 -1.945 -2.260 -0.159 RESID 67 (Q): 1.380 ----- 0.137 -0.643 -1.673 0.045 RESID 68 (M): -0.399 ----- 1.348 0.983 -0.439 -0.111 RESID 69 (L): 2.121 ----- -0.016 -0.310 -0.902 -0.132 RESID 70 (K): 0.428 ----- -0.415 -0.382 -1.022 -0.045 RESID 71 (E): 0.990 ----- 0.245 -0.567 -1.089 0.179 RESID 72 (T): 1.277 ----- -0.439 -0.193 -0.454 0.087 RESID 73 (I): 0.255 ----- -0.758 -0.179 -0.857 -0.360 RESID 74 (N): -1.141 ----- 1.229 -0.879 -1.360 -0.427 RESID 75 (E): 2.480 ----- 0.510 -0.375 -0.837 -0.002 RESID 76 (E): 1.902 ----- 0.941 -0.672 -2.282 -0.077 RESID 77 (A): 3.007 ----- -0.692 -0.454 -1.335 0.308 RESID 78 (A): -0.637 ----- 2.018 -0.776 -1.481 -0.232 RESID 79 (E): 1.639 ----- 0.347 -0.492 -1.364 0.045 RESID 80 (W): 0.106 ----- 1.519 0.977 -0.787 -0.242 RESID 81 (D): 0.698 ----- 0.158 0.166 -1.429 0.010 RESID 82 (R): 2.407 ----- -0.296 0.807 -0.446 0.396 RESID 83 (L): -1.210 ----- 0.125 -1.045 -0.954 -0.293 RESID 84 (H): 1.053 ----- ----- -0.103 -2.151 -0.274 RESID 85 (P): ----- ----- 0.214 0.401 -1.270 ----- RESID 86 (V): 1.759 ----- 0.780 -0.944 -0.358 -0.059 RESID 87 (H): -1.388 ----- ----- -0.143 -1.278 0.063 RESID 88 (A): -1.204 ----- -0.362 -0.810 -1.208 -0.056 RESID 89 (G): 0.682 ----- -1.765 -0.343 ----- -0.217 RESID 90 (P): ----- ----- 0.979 0.097 -1.076 ----- RESID 91 (I): 0.093 ----- -0.315 -0.025 -0.173 0.049 RESID 92 (A): 0.203 ----- -1.888 -0.851 -1.477 -0.089 RESID 93 (P): ----- ----- 1.017 -0.925 -1.240 ----- RESID 94 (G): 8.340 ----- 0.499 0.059 ----- 0.518 RESID 95 (Q): 1.409 ----- -0.013 0.334 -2.437 -0.086 RESID 96 (M): 3.595 ----- 0.606 0.577 -0.094 0.164 RESID 97 (R): -0.315 ----- -1.169 -1.418 -2.259 0.133 RESID 98 (E): -2.500 ----- -0.471 -0.562 -0.216 -0.194 RESID 99 (P): ----- ----- 0.351 0.321 ----- ----- RESID 100 (R): 0.558 ----- 0.105 -1.704 -2.256 1.191 RESID 101 (G): 8.333 ----- 0.095 0.356 ----- 2.302 RESID 102 (S): -0.306 ----- 1.050 -0.246 -1.240 0.751 RESID 103 (D): 0.241 ----- 1.623 -0.773 0.217 -0.051 RESID 104 (I): 7.076 ----- -3.810 1.254 -1.702 -0.071 RESID 105 (A): -5.670 ----- -0.328 -1.473 -1.546 -0.642 RESID 106 (G): -4.038 ----- -1.789 -1.058 ----- -0.482 RESID 107 (T): -0.145 ----- 1.135 -0.844 -0.801 0.373 RESID 108 (T): -4.936 ----- -0.840 -0.700 -0.723 -0.487 RESID 109 (S): -3.601 ----- 0.703 -3.511 0.800 -0.831 RESID 110 (T): -1.131 ----- 0.036 -1.281 0.494 0.606 RESID 111 (L): -0.056 ----- -0.912 -0.777 -1.030 0.078 RESID 112 (Q): -1.467 ----- 1.267 -0.463 -1.010 -0.670 RESID 113 (E): 1.902 ----- -1.383 -0.574 -0.699 -0.060 RESID 114 (Q): -1.446 ----- -0.557 0.165 -1.994 -0.290 RESID 115 (I): -1.618 ----- 1.403 0.159 -0.368 -0.092 RESID 116 (G): 3.120 ----- 0.494 -0.053 ----- -0.020 RESID 117 (W): 0.917 ----- 0.634 2.974 -2.633 0.399 RESID 118 (M): -1.185 ----- 0.000 1.430 1.318 0.063 RESID 119 (T): -3.339 ----- -0.764 -1.034 0.092 0.017 RESID 120 (H): -0.014 ----- ----- 0.340 -3.643 -0.541 RESID 121 (N): 0.835 ----- -0.215 -1.735 0.580 -0.094 RESID 123 (P): ----- ----- 1.454 0.528 -0.506 ----- RESID 124 (I): 0.879 ----- 1.462 1.518 -0.718 -0.494 RESID 125 (P): ----- ----- -0.924 0.398 -2.028 ----- RESID 126 (V): -2.372 ----- -0.475 -0.406 -0.662 0.763 RESID 127 (G): -2.278 ----- -0.913 -0.521 ----- -0.761 RESID 128 (E): -0.511 ----- 0.612 -1.323 -1.006 -0.029 RESID 129 (I): 1.165 ----- -1.123 -0.184 -0.506 -0.018 RESID 130 (Y): -2.308 ----- 1.153 -4.051 -1.975 -0.470 RESID 131 (K): -2.717 ----- -1.028 0.279 -1.036 0.120 RESID 132 (R): -1.512 ----- 0.396 0.076 -1.558 -0.303 RESID 133 (W): 3.271 ----- -0.655 -1.075 0.010 0.268 RESID 134 (I): -0.661 ----- -0.076 -0.864 -0.616 0.434 RESID 135 (I): 1.500 ----- 0.466 0.080 -1.107 0.604 RESID 136 (L): 3.036 ----- 1.363 0.314 -1.010 -0.085 RESID 137 (G): 1.174 ----- -0.523 -0.010 ----- 0.123 RESID 138 (L): 0.311 ----- 0.179 -0.174 -0.637 0.981 RESID 139 (N): 0.058 ----- 0.330 0.266 0.926 0.126 RESID 140 (K): -0.903 ----- -0.233 0.159 -0.740 -0.079 RESID 141 (I): 0.139 ----- 0.380 -0.612 -0.516 -0.169 RESID 142 (V): -0.031 ----- 0.865 -0.903 -0.291 0.111 RESID 143 (R): -1.690 ----- -0.609 -1.041 -1.077 -0.549 RESID 144 (M): 0.556 ----- ----- -0.221 -0.426 -0.034 RESID 150 (I): ----- ----- -1.096 -9.043 ----- ----- RESID 151 (L): 5.399 ----- 1.645 0.567 -0.902 0.278 RESID 152 (D): -0.559 ----- ----- 1.055 -4.636 0.251 RESID 154 (R): ----- ----- 0.629 0.017 -1.752 ----- RESID 155 (Q): 1.410 ----- 2.201 -0.525 -3.083 -0.047 RESID 156 (G): 4.380 ----- -1.533 1.617 ----- 1.303 RESID 157 (P): ----- ----- -0.096 0.580 ----- ----- RESID 158 (K): 0.431 ----- -0.243 -1.238 -1.366 0.551 RESID 159 (E): 2.726 ----- -0.323 -0.501 0.723 -0.604 RESID 160 (P): ----- ----- 0.480 -0.167 -0.556 ----- RESID 161 (F): 2.670 ----- -0.272 0.140 -1.357 0.233 RESID 162 (R): -2.817 ----- -0.006 -0.236 -0.558 0.405 RESID 163 (D): 0.130 ----- 0.061 -0.345 -1.169 -0.809 RESID 164 (Y): 2.447 ----- -0.848 -2.225 -0.682 -0.142 RESID 165 (V): 1.324 ----- -0.049 -0.644 -0.510 0.265 RESID 166 (D): -0.800 ----- 0.310 -0.056 0.260 -0.288 RESID 167 (R): -0.771 ----- 0.875 0.132 -0.837 -0.167 RESID 168 (F): 3.715 ----- ----- 0.143 ----- 0.410 RESID 193 (N): ----- ----- 1.185 -0.317 -2.345 ----- RESID 194 (A): 2.839 ----- -1.075 -0.403 -1.596 -0.276 RESID 195 (N): -0.146 ----- -2.333 -1.294 -2.875 0.349 RESID 196 (P): ----- ----- 0.793 0.270 -0.602 ----- RESID 197 (D): -1.385 ----- 1.015 0.535 -0.306 -1.564 RESID 198 (C): -2.331 ----- 0.339 1.384 -1.069 0.583 RESID 199 (K): 0.848 ----- -0.167 0.824 -1.053 0.891 RESID 200 (T): 0.640 ----- -0.170 0.610 -0.355 -0.181 RESID 201 (I): 1.571 ----- 0.340 1.233 0.154 -0.401 RESID 202 (L): -1.458 ----- 1.504 -0.810 -0.334 -0.165 RESID 203 (K): 0.652 ----- 1.255 0.343 -1.831 -0.068 RESID 204 (A): -0.503 ----- 1.226 1.168 -1.850 -0.305 RESID 205 (L): -1.574 ----- 0.987 1.779 -1.396 0.168 RESID 206 (G): -2.566 ----- -2.898 -0.463 ----- -0.988 RESID 207 (P): ----- ----- 0.565 -0.790 -1.087 ----- RESID 208 (G): 4.016 ----- 1.072 0.743 ----- 0.498 RESID 209 (A): -0.051 ----- 0.072 -0.502 -0.502 -0.465 RESID 210 (T): -5.454 ----- -0.302 -1.015 0.833 0.699 RESID 211 (L): -2.342 ----- 0.201 -1.112 -1.495 0.022 RESID 212 (E): -1.480 ----- 0.906 0.059 -1.006 -0.375 RESID 213 (E): 2.062 ----- 1.016 -0.288 -0.678 0.246 RESID 214 (M): 1.282 ----- -0.900 0.053 -0.470 -0.005 RESID 215 (M): -2.335 ----- 1.536 0.506 -0.296 0.342 RESID 216 (T): 1.495 ----- -0.405 -0.090 -0.622 0.249 RESID 217 (A): -1.054 ----- 1.045 -0.010 -0.403 -0.183 RESID 218 (C): -5.065 ----- 1.416 1.393 -0.277 -0.331 RESID 219 (Q): 0.916 ----- 0.195 0.491 -1.199 0.003 RESID 220 (G): -4.191 ----- 0.477 -0.548 ----- -0.178 DATA CS_STAT_INFO N RMS: 2.509 ppm Count: 168 Average Difference: 0.050 +/- 2.516 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.987 ppm Count: 179 Average Difference: -0.063 +/- 0.987 ppm DATA CS_STAT_INFO CA RMS: 1.172 ppm Count: 188 Average Difference: 0.259 +/- 1.146 ppm DATA CS_STAT_INFO CB RMS: 1.294 ppm Count: 164 Average Difference: 0.926 +/- 0.906 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 168 Average Difference: -0.008 +/- 0.459 ppm ############################################################################ For conformer 92: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 117.624 4.173 RESID 2 (I): C 175.076 175.076 175.032 0.044 RESID 2 (I): CA 60.065 60.065 59.698 0.367 RESID 2 (I): CB 36.922 36.922 41.209 -4.287 RESID 2 (I): H 8.833 8.833 8.003 0.830 RESID 3 (V): N 123.386 123.386 119.609 3.777 RESID 3 (V): C 173.600 173.600 173.861 -0.261 RESID 3 (V): CA 58.889 58.889 59.582 -0.693 RESID 3 (V): CB 34.329 34.329 35.391 -1.062 RESID 3 (V): H 8.866 8.866 9.026 -0.160 RESID 4 (Q): N 122.509 122.509 121.301 1.208 RESID 4 (Q): C 176.878 176.878 176.358 0.520 RESID 4 (Q): CA 54.598 54.598 54.499 0.098 RESID 4 (Q): CB 29.830 29.830 29.897 -0.067 RESID 4 (Q): H 8.295 8.295 8.535 -0.240 RESID 5 (N): N 124.919 124.919 121.446 3.473 RESID 5 (N): C 177.265 177.265 177.627 -0.362 RESID 5 (N): CA 50.735 50.735 53.461 -2.726 RESID 5 (N): CB 38.044 38.044 39.048 -1.004 RESID 5 (N): H 8.826 8.826 8.820 0.006 RESID 6 (L): N 119.054 119.054 122.573 -3.519 RESID 6 (L): C 178.117 178.117 177.804 0.313 RESID 6 (L): CA 57.091 57.091 57.156 -0.065 RESID 6 (L): CB 40.486 40.486 41.726 -1.240 RESID 6 (L): H 8.122 8.122 8.636 -0.514 RESID 7 (Q): N 116.418 116.418 118.060 -1.642 RESID 7 (Q): C 176.219 176.219 176.382 -0.163 RESID 7 (Q): CA 55.744 55.744 55.425 0.319 RESID 7 (Q): CB 27.704 27.704 28.714 -1.010 RESID 7 (Q): H 7.508 7.508 7.983 -0.475 RESID 8 (G): N 108.195 108.195 106.371 1.824 RESID 8 (G): C 174.173 174.173 173.988 0.185 RESID 8 (G): CA 44.989 44.989 45.147 -0.158 RESID 8 (G): H 8.030 8.030 7.545 0.485 RESID 9 (Q): N 120.479 120.479 119.337 1.142 RESID 9 (Q): C 175.131 175.131 175.568 -0.437 RESID 9 (Q): CA 53.889 53.889 55.165 -1.276 RESID 9 (Q): CB 28.735 28.735 29.259 -0.524 RESID 9 (Q): H 7.856 7.856 8.047 -0.191 RESID 10 (M): N 121.290 121.290 122.670 -1.380 RESID 10 (M): C 175.928 175.928 176.201 -0.273 RESID 10 (M): CA 53.759 53.759 55.125 -1.366 RESID 10 (M): CB 30.347 30.347 31.361 -1.014 RESID 10 (M): H 8.403 8.403 8.614 -0.211 RESID 11 (V): N 120.364 120.364 120.113 0.251 RESID 11 (V): C 174.208 174.208 174.201 0.007 RESID 11 (V): CA 59.235 59.235 59.553 -0.318 RESID 11 (V): CB 34.606 34.606 35.879 -1.273 RESID 11 (V): H 9.036 9.036 8.776 0.260 RESID 12 (H): N 121.877 121.877 122.733 -0.856 RESID 12 (H): CA 56.827 56.827 55.707 1.120 RESID 12 (H): CB 31.713 31.713 30.758 0.955 RESID 12 (H): H 8.642 8.642 8.675 -0.033 RESID 13 (Q): N 126.102 126.102 126.975 -0.873 RESID 13 (Q): C 173.703 173.703 173.528 0.175 RESID 13 (Q): CA 53.626 53.626 53.852 -0.226 RESID 13 (Q): CB 31.524 31.524 30.508 1.016 RESID 13 (Q): H 7.905 7.905 7.769 0.136 RESID 14 (A): N 125.798 125.798 127.866 -2.068 RESID 14 (A): C 178.115 178.115 177.895 0.220 RESID 14 (A): CA 51.739 51.739 52.205 -0.466 RESID 14 (A): CB 18.009 18.009 19.592 -1.583 RESID 14 (A): H 8.248 8.248 8.154 0.094 RESID 15 (I): N 121.853 121.853 122.347 -0.494 RESID 15 (I): C 174.670 174.670 176.544 -1.874 RESID 15 (I): CA 61.604 61.604 61.838 -0.234 RESID 15 (I): CB 37.613 37.613 38.341 -0.728 RESID 15 (I): H 8.207 8.207 8.504 -0.297 RESID 16 (S): N 123.681 123.681 122.844 0.837 RESID 16 (S): C 174.298 174.298 174.354 -0.056 RESID 16 (S): CA 55.823 55.823 56.944 -1.121 RESID 16 (S): CB 63.057 63.057 63.505 -0.448 RESID 16 (S): H 8.391 8.391 8.349 0.042 RESID 17 (P): C 178.827 178.827 178.199 0.628 RESID 17 (P): CA 65.038 65.038 65.198 -0.160 RESID 17 (P): CB 31.142 31.142 31.777 -0.635 RESID 18 (R): N 116.467 116.467 116.676 -0.209 RESID 18 (R): C 179.351 179.351 178.774 0.577 RESID 18 (R): CA 58.853 58.853 58.955 -0.102 RESID 18 (R): CB 28.926 28.926 29.562 -0.636 RESID 18 (R): H 7.914 7.914 8.647 -0.733 RESID 19 (T): N 119.838 119.838 118.354 1.484 RESID 19 (T): C 175.796 175.796 176.540 -0.744 RESID 19 (T): CA 65.919 65.919 66.826 -0.907 RESID 19 (T): CB 67.762 67.762 68.746 -0.984 RESID 19 (T): H 7.620 7.620 7.678 -0.058 RESID 20 (L): N 121.383 121.383 123.130 -1.747 RESID 20 (L): C 178.591 178.591 178.710 -0.119 RESID 20 (L): CA 57.802 57.802 58.295 -0.493 RESID 20 (L): CB 40.426 40.426 41.853 -1.427 RESID 20 (L): H 7.963 7.963 8.566 -0.603 RESID 21 (N): N 116.284 116.284 117.561 -1.277 RESID 21 (N): C 177.526 177.526 177.635 -0.109 RESID 21 (N): CA 55.679 55.679 55.965 -0.286 RESID 21 (N): CB 37.657 37.657 38.197 -0.539 RESID 21 (N): H 8.518 8.518 8.351 0.167 RESID 22 (A): N 122.464 122.464 123.347 -0.883 RESID 22 (A): CA 54.486 54.486 55.202 -0.716 RESID 22 (A): CB 17.409 17.409 18.147 -0.738 RESID 22 (A): H 7.686 7.686 7.964 -0.278 RESID 23 (W): C 175.906 175.906 178.111 -2.205 RESID 23 (W): CA 58.118 58.118 60.200 -2.082 RESID 24 (V): N 118.364 118.364 119.544 -1.180 RESID 24 (V): C 178.306 178.306 177.695 0.611 RESID 24 (V): CA 66.121 66.121 65.709 0.412 RESID 24 (V): CB 30.675 30.675 31.617 -0.942 RESID 24 (V): H 8.211 8.211 8.214 -0.003 RESID 25 (K): N 118.058 118.058 120.453 -2.395 RESID 25 (K): C 178.704 178.704 178.947 -0.243 RESID 25 (K): CA 58.386 58.386 59.458 -1.072 RESID 25 (K): CB 30.792 30.792 32.457 -1.665 RESID 25 (K): H 7.664 7.664 7.587 0.077 RESID 26 (V): C 177.469 177.469 178.106 -0.637 RESID 26 (V): CA 65.601 65.601 66.663 -1.062 RESID 27 (V): N 120.450 120.450 119.239 1.211 RESID 27 (V): C 179.017 179.017 177.779 1.238 RESID 27 (V): CA 65.332 65.332 66.029 -0.697 RESID 27 (V): H 7.267 7.267 7.424 -0.157 RESID 28 (E): N 120.013 120.013 118.706 1.307 RESID 28 (E): C 178.548 178.548 179.259 -0.711 RESID 28 (E): CA 58.829 58.829 59.464 -0.635 RESID 28 (E): CB 28.996 28.996 29.430 -0.434 RESID 28 (E): H 8.152 8.152 7.561 0.591 RESID 29 (E): N 116.341 116.341 118.351 -2.010 RESID 29 (E): C 178.425 178.425 178.502 -0.077 RESID 29 (E): CA 58.074 58.074 58.097 -0.023 RESID 29 (E): CB 29.963 29.963 30.378 -0.415 RESID 29 (E): H 8.016 8.016 8.065 -0.049 RESID 30 (K): N 115.917 115.917 119.349 -3.432 RESID 30 (K): C 176.723 176.723 175.792 0.931 RESID 30 (K): CA 54.979 54.979 54.127 0.853 RESID 30 (K): CB 31.428 31.428 29.891 1.537 RESID 30 (K): H 8.305 8.305 8.261 0.044 RESID 31 (A): N 123.568 123.568 123.430 0.138 RESID 31 (A): C 174.002 174.002 176.795 -2.793 RESID 31 (A): CA 52.659 52.659 54.507 -1.848 RESID 31 (A): CB 16.561 16.561 18.559 -1.998 RESID 31 (A): H 7.776 7.776 7.312 0.464 RESID 32 (F): N 113.734 113.734 117.274 -3.540 RESID 32 (F): C 174.655 174.655 174.681 -0.026 RESID 32 (F): CA 57.609 57.609 55.981 1.628 RESID 32 (F): CB 36.684 36.684 38.178 -1.494 RESID 32 (F): H 7.165 7.165 8.159 -0.994 RESID 33 (S): N 114.771 114.771 118.157 -3.386 RESID 33 (S): C 173.330 173.330 174.632 -1.302 RESID 33 (S): CA 56.575 56.575 56.189 0.386 RESID 33 (S): CB 62.710 62.710 64.094 -1.384 RESID 33 (S): H 7.103 7.103 7.533 -0.430 RESID 34 (P): C 178.587 178.587 177.989 0.598 RESID 34 (P): CA 65.758 65.758 65.192 0.566 RESID 34 (P): CB 30.853 30.853 31.742 -0.889 RESID 35 (E): N 116.146 116.146 118.345 -2.199 RESID 35 (E): C 177.344 177.344 178.458 -1.114 RESID 35 (E): CA 58.325 58.325 58.964 -0.639 RESID 35 (E): CB 28.896 28.896 29.488 -0.592 RESID 35 (E): H 8.524 8.524 7.698 0.826 RESID 36 (V): N 117.234 117.234 119.131 -1.897 RESID 36 (V): C 176.812 176.812 178.000 -1.188 RESID 36 (V): CA 64.662 64.662 66.246 -1.585 RESID 36 (V): CB 30.815 30.815 31.392 -0.577 RESID 36 (V): H 8.182 8.182 7.950 0.232 RESID 37 (I): N 119.576 119.576 120.514 -0.938 RESID 37 (I): C 175.364 175.364 174.956 0.408 RESID 37 (I): CA 67.294 67.294 67.271 0.023 RESID 37 (I): CB 34.073 34.073 35.469 -1.396 RESID 37 (I): H 7.438 7.438 7.528 -0.090 RESID 38 (P): C 180.208 180.208 179.047 1.161 RESID 38 (P): CA 64.949 64.949 65.946 -0.997 RESID 38 (P): CB 29.647 29.647 31.587 -1.940 RESID 39 (M): N 116.366 116.366 116.601 -0.235 RESID 39 (M): C 177.328 177.328 178.347 -1.019 RESID 39 (M): CA 57.774 57.774 57.262 0.512 RESID 39 (M): CB 31.107 31.107 31.550 -0.443 RESID 39 (M): H 7.018 7.018 7.534 -0.516 RESID 40 (F): N 120.980 120.980 121.036 -0.056 RESID 40 (F): C 178.739 178.739 177.102 1.637 RESID 40 (F): CA 61.458 61.458 61.657 -0.199 RESID 40 (F): CB 37.615 37.615 38.786 -1.171 RESID 40 (F): H 8.748 8.748 8.956 -0.208 RESID 41 (S): N 114.837 114.837 115.436 -0.599 RESID 41 (S): C 175.784 175.784 176.646 -0.862 RESID 41 (S): CA 61.979 61.979 61.404 0.575 RESID 41 (S): H 8.327 8.327 8.073 0.254 RESID 42 (A): N 122.409 122.409 124.995 -2.586 RESID 42 (A): C 180.423 180.423 179.934 0.489 RESID 42 (A): CA 54.191 54.191 54.552 -0.361 RESID 42 (A): CB 17.418 17.418 18.581 -1.163 RESID 42 (A): H 7.703 7.703 7.587 0.116 RESID 43 (L): C 176.663 176.663 178.551 -1.888 RESID 43 (L): CA 55.701 55.701 56.959 -1.258 RESID 44 (S): N 109.630 109.630 112.748 -3.118 RESID 44 (S): C 174.789 174.789 173.782 1.007 RESID 44 (S): CA 57.060 57.060 57.933 -0.873 RESID 44 (S): CB 62.801 62.801 62.676 0.125 RESID 44 (S): H 7.083 7.083 7.554 -0.471 RESID 45 (E): N 125.573 125.573 121.978 3.595 RESID 45 (E): C 178.209 178.209 177.458 0.751 RESID 45 (E): CA 57.828 57.828 57.492 0.336 RESID 45 (E): CB 28.286 28.286 29.180 -0.894 RESID 45 (E): H 7.005 7.005 7.216 -0.211 RESID 46 (G): N 115.883 115.883 110.847 5.036 RESID 46 (G): C 174.335 174.335 173.928 0.407 RESID 46 (G): CA 45.438 45.438 45.197 0.241 RESID 46 (G): H 9.218 9.218 8.613 0.605 RESID 47 (A): N 120.289 120.289 124.890 -4.601 RESID 47 (A): C 178.457 178.457 177.263 1.194 RESID 47 (A): CA 52.699 52.699 52.036 0.663 RESID 47 (A): CB 19.300 19.300 19.451 -0.151 RESID 47 (A): H 7.425 7.425 7.506 -0.081 RESID 48 (T): N 109.456 109.456 116.087 -6.631 RESID 48 (T): C 174.625 174.625 174.704 -0.079 RESID 48 (T): CA 59.497 59.497 60.145 -0.648 RESID 48 (T): CB 68.913 68.913 68.337 0.576 RESID 48 (T): H 8.714 8.714 8.044 0.670 RESID 49 (P): C 176.943 176.943 178.538 -1.595 RESID 49 (P): CA 66.751 66.751 66.292 0.459 RESID 49 (P): CB 29.736 29.736 31.683 -1.946 RESID 50 (Q): N 116.430 116.430 117.117 -0.687 RESID 50 (Q): C 178.919 178.919 177.929 0.990 RESID 50 (Q): CA 59.693 59.693 58.989 0.704 RESID 50 (Q): CB 28.084 28.084 28.076 0.008 RESID 50 (Q): H 8.343 8.343 8.374 -0.031 RESID 51 (D): N 120.777 120.777 120.510 0.267 RESID 51 (D): C 178.224 178.224 179.077 -0.853 RESID 51 (D): CA 57.243 57.243 57.309 -0.067 RESID 51 (D): CB 40.659 40.659 40.464 0.195 RESID 51 (D): H 7.911 7.911 7.663 0.248 RESID 52 (L): N 120.348 120.348 119.712 0.636 RESID 52 (L): C 178.982 178.982 178.830 0.152 RESID 52 (L): CA 57.719 57.719 58.113 -0.394 RESID 52 (L): CB 39.370 39.370 41.700 -2.330 RESID 52 (L): H 8.047 8.047 8.321 -0.274 RESID 53 (N): N 118.184 118.184 117.102 1.082 RESID 53 (N): C 178.149 178.149 177.468 0.681 RESID 53 (N): CA 56.040 56.040 56.536 -0.496 RESID 53 (N): CB 36.716 36.716 38.899 -2.183 RESID 53 (N): H 8.598 8.598 8.327 0.271 RESID 54 (T): N 120.221 120.221 118.142 2.079 RESID 54 (T): C 177.093 177.093 176.826 0.267 RESID 54 (T): CA 66.747 66.747 66.901 -0.154 RESID 54 (T): CB 67.605 67.605 68.599 -0.994 RESID 54 (T): H 8.376 8.376 8.056 0.320 RESID 55 (M): N 120.351 120.351 120.451 -0.100 RESID 55 (M): C 179.471 179.471 179.217 0.254 RESID 55 (M): CA 59.922 59.922 58.040 1.882 RESID 55 (M): CB 32.091 32.091 31.694 0.397 RESID 55 (M): H 7.899 7.899 8.074 -0.175 RESID 56 (L): N 121.056 121.056 119.650 1.406 RESID 56 (L): C 178.977 178.977 179.568 -0.591 RESID 56 (L): CA 57.792 57.792 57.588 0.204 RESID 56 (L): CB 40.223 40.223 41.404 -1.181 RESID 56 (L): H 8.531 8.531 8.010 0.521 RESID 57 (N): N 116.462 116.462 118.561 -2.099 RESID 57 (N): C 177.102 177.102 177.980 -0.878 RESID 57 (N): CA 54.773 54.773 56.550 -1.777 RESID 57 (N): CB 37.592 37.592 38.694 -1.102 RESID 57 (N): H 8.376 8.376 8.617 -0.241 RESID 58 (T): N 111.759 111.759 115.746 -3.987 RESID 58 (T): C 174.958 174.958 175.722 -0.764 RESID 58 (T): CA 63.640 63.640 65.892 -2.252 RESID 58 (T): CB 69.069 69.069 69.267 -0.198 RESID 58 (T): H 7.485 7.485 7.867 -0.382 RESID 59 (V): N 120.111 120.111 115.465 4.646 RESID 59 (V): C 175.994 175.994 176.647 -0.653 RESID 59 (V): CA 62.564 62.564 60.575 1.989 RESID 59 (V): CB 30.523 30.523 31.265 -0.742 RESID 59 (V): H 7.304 7.304 7.568 -0.264 RESID 60 (G): N 113.268 113.268 111.179 2.089 RESID 60 (G): C 174.472 174.472 175.248 -0.776 RESID 60 (G): CA 44.892 44.892 47.350 -2.458 RESID 60 (G): H 8.192 8.192 7.543 0.649 RESID 61 (G): N 108.982 108.982 108.369 0.613 RESID 61 (G): C 173.931 173.931 175.389 -1.458 RESID 61 (G): CA 44.891 44.891 45.972 -1.081 RESID 61 (G): H 8.208 8.208 8.371 -0.163 RESID 62 (H): N 119.366 119.366 122.339 -2.973 RESID 62 (H): CA 55.375 55.375 56.509 -1.134 RESID 62 (H): CB 28.338 28.338 27.476 0.862 RESID 62 (H): H 8.250 8.250 7.772 0.478 RESID 63 (Q): N 120.109 120.109 124.749 -4.640 RESID 63 (Q): C 178.616 178.616 177.058 1.558 RESID 63 (Q): CA 60.120 60.120 59.396 0.724 RESID 63 (Q): CB 27.520 27.520 28.722 -1.202 RESID 63 (Q): H 8.314 8.314 8.022 0.292 RESID 64 (A): N 122.074 122.074 123.128 -1.054 RESID 64 (A): C 180.645 180.645 179.429 1.216 RESID 64 (A): CA 54.781 54.781 54.788 -0.007 RESID 64 (A): CB 16.830 16.830 17.909 -1.079 RESID 64 (A): H 8.641 8.641 8.492 0.149 RESID 65 (A): N 122.037 122.037 121.755 0.282 RESID 65 (A): C 179.165 179.165 179.219 -0.054 RESID 65 (A): CA 54.300 54.300 55.060 -0.760 RESID 65 (A): CB 17.403 17.403 18.574 -1.171 RESID 65 (A): H 7.947 7.947 8.278 -0.331 RESID 66 (M): N 115.905 115.905 118.461 -2.556 RESID 66 (M): C 179.427 179.427 178.329 1.098 RESID 66 (M): CA 56.210 56.210 58.321 -2.111 RESID 66 (M): CB 29.680 29.680 32.007 -2.327 RESID 66 (M): H 8.328 8.328 8.492 -0.164 RESID 67 (Q): N 120.620 120.620 118.667 1.953 RESID 67 (Q): C 178.381 178.381 178.638 -0.257 RESID 67 (Q): CA 58.494 58.494 58.805 -0.311 RESID 67 (Q): CB 26.902 26.902 28.165 -1.263 RESID 67 (Q): H 8.177 8.177 8.217 -0.040 RESID 68 (M): N 119.708 119.708 119.607 0.101 RESID 68 (M): C 179.669 179.669 178.761 0.908 RESID 68 (M): CA 58.422 58.422 57.877 0.545 RESID 68 (M): CB 31.717 31.717 31.889 -0.172 RESID 68 (M): H 7.565 7.565 7.763 -0.198 RESID 69 (L): N 123.233 123.233 120.161 3.072 RESID 69 (L): C 178.454 178.454 178.907 -0.453 RESID 69 (L): CA 58.509 58.509 58.091 0.418 RESID 69 (L): CB 40.712 40.712 41.103 -0.391 RESID 69 (L): H 8.292 8.292 8.469 -0.177 RESID 70 (K): N 119.545 119.545 120.176 -0.631 RESID 70 (K): C 178.891 178.891 178.641 0.250 RESID 70 (K): CA 59.369 59.369 60.391 -1.022 RESID 70 (K): CB 30.800 30.800 32.277 -1.477 RESID 70 (K): H 8.309 8.309 8.365 -0.056 RESID 71 (E): N 119.052 119.052 118.212 0.840 RESID 71 (E): C 179.463 179.463 179.095 0.368 RESID 71 (E): CA 59.085 59.085 59.107 -0.022 RESID 71 (E): CB 28.395 28.395 29.173 -0.778 RESID 71 (E): H 8.167 8.167 7.950 0.217 RESID 72 (T): N 117.959 117.959 118.080 -0.121 RESID 72 (T): C 175.916 175.916 176.447 -0.531 RESID 72 (T): CA 66.929 66.929 67.316 -0.387 RESID 72 (T): CB 68.245 68.245 68.870 -0.625 RESID 72 (T): H 7.798 7.798 7.683 0.115 RESID 73 (I): N 122.304 122.304 121.864 0.440 RESID 73 (I): C 176.862 176.862 177.560 -0.698 RESID 73 (I): CA 65.578 65.578 65.600 -0.022 RESID 73 (I): CB 37.005 37.005 37.932 -0.927 RESID 73 (I): H 8.264 8.264 8.513 -0.249 RESID 74 (N): N 116.969 116.969 117.665 -0.696 RESID 74 (N): C 178.642 178.642 177.302 1.340 RESID 74 (N): CA 55.608 55.608 56.513 -0.904 RESID 74 (N): CB 36.993 36.993 38.359 -1.366 RESID 74 (N): H 8.168 8.168 8.516 -0.348 RESID 75 (E): N 122.119 122.119 120.301 1.818 RESID 75 (E): C 179.549 179.549 178.722 0.827 RESID 75 (E): CA 58.922 58.922 59.544 -0.622 RESID 75 (E): CB 28.408 28.408 29.596 -1.188 RESID 75 (E): H 7.917 7.917 7.892 0.025 RESID 76 (E): N 120.864 120.864 119.284 1.580 RESID 76 (E): C 179.419 179.419 178.529 0.890 RESID 76 (E): CA 57.666 57.666 58.304 -0.638 RESID 76 (E): CB 26.090 26.090 28.196 -2.106 RESID 76 (E): H 8.093 8.093 8.073 0.020 RESID 77 (A): N 124.313 124.313 121.276 3.037 RESID 77 (A): C 178.886 178.886 179.548 -0.662 RESID 77 (A): CA 54.409 54.409 54.861 -0.452 RESID 77 (A): CB 16.646 16.646 17.935 -1.289 RESID 77 (A): H 8.252 8.252 7.876 0.376 RESID 78 (A): N 119.677 119.677 120.520 -0.843 RESID 78 (A): C 181.363 181.363 179.682 1.681 RESID 78 (A): CA 54.216 54.216 54.929 -0.713 RESID 78 (A): CB 16.780 16.780 18.333 -1.553 RESID 78 (A): H 7.448 7.448 7.697 -0.249 RESID 79 (E): N 121.439 121.439 118.990 2.449 RESID 79 (E): C 178.435 178.435 178.511 -0.076 RESID 79 (E): CA 58.108 58.108 58.938 -0.830 RESID 79 (E): CB 28.086 28.086 29.619 -1.533 RESID 79 (E): H 7.703 7.703 7.623 0.080 RESID 80 (W): N 121.542 121.542 122.434 -0.892 RESID 80 (W): C 179.638 179.638 177.967 1.671 RESID 80 (W): CA 61.332 61.332 60.492 0.840 RESID 80 (W): CB 28.839 28.839 29.770 -0.930 RESID 80 (W): H 8.403 8.403 8.737 -0.334 RESID 81 (D): N 120.032 120.032 119.609 0.423 RESID 81 (D): C 178.560 178.560 178.166 0.394 RESID 81 (D): CA 57.136 57.136 56.927 0.209 RESID 81 (D): CB 38.998 38.998 40.531 -1.533 RESID 81 (D): H 8.160 8.160 8.137 0.023 RESID 82 (R): N 121.010 121.010 118.875 2.135 RESID 82 (R): C 178.218 178.218 178.288 -0.070 RESID 82 (R): CA 58.773 58.773 58.640 0.133 RESID 82 (R): CB 29.634 29.634 30.354 -0.720 RESID 82 (R): H 7.773 7.773 7.334 0.439 RESID 83 (L): N 117.073 117.073 119.224 -2.151 RESID 83 (L): C 176.303 176.303 176.573 -0.270 RESID 83 (L): CA 54.728 54.728 56.386 -1.658 RESID 83 (L): CB 41.595 41.595 42.732 -1.137 RESID 83 (L): H 7.524 7.524 7.772 -0.248 RESID 84 (H): N 117.332 117.332 115.942 1.390 RESID 84 (H): CA 52.667 52.667 52.745 -0.077 RESID 84 (H): CB 26.492 26.492 28.794 -2.302 RESID 84 (H): H 7.605 7.605 7.900 -0.295 RESID 85 (P): C 177.121 177.121 177.178 -0.057 RESID 85 (P): CA 62.693 62.693 62.431 0.262 RESID 85 (P): CB 30.970 30.970 32.361 -1.391 RESID 86 (V): N 121.026 121.026 119.539 1.487 RESID 86 (V): C 176.285 176.285 175.335 0.950 RESID 86 (V): CA 61.702 61.702 62.421 -0.719 RESID 86 (V): CB 31.980 31.980 32.081 -0.101 RESID 86 (V): H 8.128 8.128 8.282 -0.154 RESID 87 (H): N 125.331 125.331 125.840 -0.509 RESID 87 (H): CA 55.413 55.413 55.648 -0.235 RESID 87 (H): CB 29.192 29.192 31.481 -2.289 RESID 87 (H): H 8.764 8.764 8.696 0.068 RESID 88 (A): N 127.669 127.669 129.314 -1.645 RESID 88 (A): C 177.486 177.486 178.108 -0.622 RESID 88 (A): CA 51.838 51.838 52.339 -0.501 RESID 88 (A): CB 18.382 18.382 18.585 -0.203 RESID 88 (A): H 8.390 8.390 8.509 -0.119 RESID 89 (G): N 109.329 109.329 107.725 1.604 RESID 89 (G): C 171.236 171.236 172.667 -1.431 RESID 89 (G): CA 43.948 43.948 44.398 -0.450 RESID 89 (G): H 7.941 7.941 7.190 0.751 RESID 90 (P): C 176.958 176.958 175.974 0.984 RESID 90 (P): CA 62.511 62.511 62.447 0.064 RESID 90 (P): CB 31.228 31.228 32.314 -1.086 RESID 91 (I): N 122.182 122.182 121.548 0.634 RESID 91 (I): C 175.783 175.783 176.057 -0.274 RESID 91 (I): CA 59.715 59.715 59.284 0.431 RESID 91 (I): CB 37.690 37.690 37.537 0.153 RESID 91 (I): H 8.241 8.241 8.182 0.059 RESID 92 (A): N 130.752 130.752 130.114 0.638 RESID 92 (A): C 175.049 175.049 176.985 -1.936 RESID 92 (A): CA 50.053 50.053 50.916 -0.863 RESID 92 (A): CB 17.025 17.025 18.554 -1.529 RESID 92 (A): H 8.263 8.263 8.371 -0.108 RESID 93 (P): C 178.175 178.175 177.208 0.967 RESID 93 (P): CA 63.531 63.531 64.617 -1.086 RESID 93 (P): CB 30.598 30.598 31.833 -1.235 RESID 94 (G): N 112.274 112.274 104.304 7.970 RESID 94 (G): C 174.269 174.269 173.722 0.547 RESID 94 (G): CA 44.950 44.950 44.813 0.137 RESID 94 (G): H 8.613 8.613 8.125 0.488 RESID 95 (Q): N 120.049 120.049 118.920 1.129 RESID 95 (Q): C 175.195 175.195 174.888 0.307 RESID 95 (Q): CA 54.181 54.181 54.786 -0.605 RESID 95 (Q): CB 28.964 28.964 31.221 -2.257 RESID 95 (Q): H 7.788 7.788 7.773 0.015 RESID 96 (M): N 121.542 121.542 118.785 2.757 RESID 96 (M): C 176.075 176.075 176.147 -0.072 RESID 96 (M): CA 54.302 54.302 54.406 -0.104 RESID 96 (M): CB 33.487 33.487 34.474 -0.987 RESID 96 (M): H 8.414 8.414 8.288 0.126 RESID 97 (R): N 123.895 123.895 125.078 -1.183 RESID 97 (R): C 174.886 174.886 176.239 -1.353 RESID 97 (R): CA 54.851 54.851 56.205 -1.353 RESID 97 (R): CB 29.102 29.102 31.393 -2.291 RESID 97 (R): H 8.668 8.668 8.550 0.118 RESID 98 (E): N 123.454 123.454 125.745 -2.291 RESID 98 (E): C 174.698 174.698 175.094 -0.396 RESID 98 (E): CA 53.934 53.934 54.176 -0.242 RESID 98 (E): CB 28.870 28.870 29.554 -0.684 RESID 98 (E): H 8.640 8.640 8.792 -0.152 RESID 99 (P): C 177.310 177.310 177.026 0.284 RESID 99 (P): CA 62.255 62.255 62.026 0.229 RESID 100 (R): N 122.249 122.249 120.683 1.566 RESID 100 (R): C 178.541 178.541 178.580 -0.039 RESID 100 (R): CA 52.791 52.791 54.830 -2.039 RESID 100 (R): CB 29.651 29.651 31.313 -1.662 RESID 100 (R): H 9.705 9.705 8.569 1.136 RESID 101 (G): N 117.171 117.171 108.355 8.816 RESID 101 (G): C 176.082 176.082 175.868 0.214 RESID 101 (G): CA 47.978 47.978 47.735 0.243 RESID 101 (G): H 11.576 11.576 9.271 2.305 RESID 102 (S): N 115.107 115.107 115.072 0.035 RESID 102 (S): C 176.928 176.928 176.295 0.633 RESID 102 (S): CA 60.505 60.505 60.679 -0.174 RESID 102 (S): CB 61.273 61.273 62.370 -1.097 RESID 102 (S): H 9.200 9.200 8.353 0.847 RESID 103 (D): N 123.327 123.327 123.247 0.080 RESID 103 (D): C 179.792 179.792 177.897 1.895 RESID 103 (D): CA 56.436 56.436 56.979 -0.543 RESID 103 (D): CB 40.660 40.660 40.481 0.179 RESID 103 (D): H 7.313 7.313 7.372 -0.059 RESID 104 (I): N 126.089 126.089 119.007 7.082 RESID 104 (I): C 172.708 172.708 176.518 -3.810 RESID 104 (I): CA 65.268 65.268 64.001 1.267 RESID 104 (I): CB 35.733 35.733 37.423 -1.690 RESID 104 (I): H 7.376 7.376 7.433 -0.057 RESID 105 (A): N 112.574 112.574 118.259 -5.685 RESID 105 (A): C 177.245 177.245 177.573 -0.328 RESID 105 (A): CA 50.158 50.158 51.637 -1.479 RESID 105 (A): CB 17.583 17.583 19.126 -1.543 RESID 105 (A): H 6.905 6.905 7.545 -0.640 RESID 106 (G): N 102.545 102.545 106.746 -4.201 RESID 106 (G): C 173.806 173.806 175.459 -1.653 RESID 106 (G): CA 44.935 44.935 45.839 -0.904 RESID 106 (G): H 6.901 6.901 7.340 -0.439 RESID 107 (T): N 113.545 113.545 115.405 -1.860 RESID 107 (T): C 176.994 176.994 175.829 1.165 RESID 107 (T): CA 63.491 63.491 65.195 -1.704 RESID 107 (T): CB 68.163 68.163 68.886 -0.723 RESID 107 (T): H 8.167 8.167 7.836 0.331 RESID 108 (T): N 106.587 106.587 111.847 -5.260 RESID 108 (T): C 173.286 173.286 174.075 -0.789 RESID 108 (T): CA 60.644 60.644 61.599 -0.955 RESID 108 (T): CB 68.841 68.841 69.855 -1.014 RESID 108 (T): H 7.078 7.078 7.627 -0.549 RESID 109 (S): N 112.545 112.545 117.218 -4.673 RESID 109 (S): C 174.072 174.072 173.504 0.568 RESID 109 (S): CA 53.759 53.759 56.951 -3.192 RESID 109 (S): CB 65.925 65.925 65.124 0.801 RESID 109 (S): H 7.063 7.063 7.722 -0.659 RESID 110 (T): N 113.000 113.000 115.326 -2.326 RESID 110 (T): C 175.876 175.876 176.453 -0.577 RESID 110 (T): CA 59.109 59.109 60.421 -1.312 RESID 110 (T): CB 70.769 70.769 70.567 0.202 RESID 110 (T): H 8.787 8.787 8.103 0.684 RESID 111 (L): N 122.955 122.955 119.500 3.455 RESID 111 (L): C 178.190 178.190 178.412 -0.222 RESID 111 (L): CA 57.509 57.509 58.034 -0.525 RESID 111 (L): CB 39.984 39.984 40.949 -0.965 RESID 111 (L): H 8.744 8.744 8.447 0.297 RESID 112 (Q): N 116.038 116.038 120.076 -4.038 RESID 112 (Q): C 179.694 179.694 178.016 1.678 RESID 112 (Q): CA 59.104 59.104 59.215 -0.111 RESID 112 (Q): CB 26.831 26.831 27.850 -1.019 RESID 112 (Q): H 8.087 8.087 8.682 -0.595 RESID 113 (E): N 121.141 121.141 119.345 1.796 RESID 113 (E): C 177.739 177.739 178.802 -1.063 RESID 113 (E): CA 58.363 58.363 59.081 -0.718 RESID 113 (E): CB 28.268 28.268 29.230 -0.962 RESID 113 (E): H 7.597 7.597 7.593 0.004 RESID 114 (Q): N 118.191 118.191 119.072 -0.881 RESID 114 (Q): C 178.242 178.242 178.727 -0.485 RESID 114 (Q): CA 59.584 59.584 59.312 0.272 RESID 114 (Q): CB 26.944 26.944 28.997 -2.053 RESID 114 (Q): H 7.939 7.939 8.095 -0.156 RESID 115 (I): N 118.450 118.450 119.945 -1.495 RESID 115 (I): C 179.560 179.560 178.173 1.387 RESID 115 (I): CA 65.128 65.128 64.984 0.145 RESID 115 (I): CB 37.374 37.374 37.641 -0.267 RESID 115 (I): H 8.568 8.568 8.639 -0.071 RESID 116 (G): N 111.333 111.333 108.031 3.302 RESID 116 (G): C 176.068 176.068 176.777 -0.709 RESID 116 (G): CA 46.753 46.753 46.889 -0.136 RESID 116 (G): H 8.096 8.096 8.203 -0.107 RESID 117 (W): N 121.898 121.898 123.505 -1.607 RESID 117 (W): C 178.922 178.922 178.263 0.659 RESID 117 (W): CA 61.621 61.621 59.650 1.972 RESID 117 (W): CB 26.857 26.857 29.265 -2.409 RESID 117 (W): H 8.209 8.209 8.041 0.168 RESID 118 (M): N 116.542 116.542 117.667 -1.125 RESID 118 (M): C 177.388 177.388 177.195 0.193 RESID 118 (M): CA 59.236 59.236 58.786 0.450 RESID 118 (M): CB 33.926 33.926 32.968 0.958 RESID 118 (M): H 8.444 8.444 8.311 0.133 RESID 119 (T): N 105.059 105.059 108.317 -3.258 RESID 119 (T): C 173.698 173.698 174.619 -0.921 RESID 119 (T): CA 60.733 60.733 61.555 -0.822 RESID 119 (T): CB 69.513 69.513 69.040 0.473 RESID 119 (T): H 7.846 7.846 7.798 0.048 RESID 120 (H): N 123.771 123.771 123.221 0.550 RESID 120 (H): CA 56.833 56.833 56.355 0.478 RESID 120 (H): CB 28.064 28.064 31.464 -3.400 RESID 120 (H): H 7.164 7.164 7.652 -0.488 RESID 121 (N): N 119.903 119.903 121.247 -1.344 RESID 121 (N): C 172.676 172.676 173.336 -0.660 RESID 121 (N): CA 48.856 48.856 51.647 -2.791 RESID 121 (N): CB 39.097 39.097 38.833 0.264 RESID 121 (N): H 7.343 7.343 7.378 -0.035 RESID 123 (P): C 177.534 177.534 176.357 1.177 RESID 123 (P): CA 63.741 63.741 62.833 0.908 RESID 123 (P): CB 31.775 31.775 32.170 -0.395 RESID 124 (I): N 122.849 122.849 122.113 0.736 RESID 124 (I): C 176.283 176.283 174.791 1.492 RESID 124 (I): CA 58.730 58.730 57.251 1.479 RESID 124 (I): CB 37.233 37.233 38.084 -0.851 RESID 124 (I): H 8.169 8.169 8.643 -0.474 RESID 125 (P): C 176.868 176.868 177.141 -0.273 RESID 125 (P): CA 62.385 62.385 62.126 0.259 RESID 125 (P): CB 27.782 27.782 29.934 -2.152 RESID 126 (V): N 116.294 116.294 118.463 -2.169 RESID 126 (V): C 176.590 176.590 177.147 -0.557 RESID 126 (V): CA 65.363 65.363 65.824 -0.461 RESID 126 (V): CB 29.835 29.835 30.511 -0.676 RESID 126 (V): H 8.970 8.970 8.107 0.863 RESID 127 (G): N 106.447 106.447 108.809 -2.362 RESID 127 (G): C 174.703 174.703 175.526 -0.823 RESID 127 (G): CA 46.749 46.749 47.249 -0.500 RESID 127 (G): H 7.652 7.652 8.430 -0.778 RESID 128 (E): N 121.623 121.623 122.044 -0.421 RESID 128 (E): C 179.564 179.564 178.788 0.776 RESID 128 (E): CA 57.803 57.803 58.963 -1.160 RESID 128 (E): CB 28.431 28.431 29.483 -1.052 RESID 128 (E): H 7.487 7.487 7.579 -0.092 RESID 129 (I): N 121.512 121.512 120.090 1.422 RESID 129 (I): C 176.160 176.160 177.325 -1.165 RESID 129 (I): CA 64.812 64.812 64.962 -0.150 RESID 129 (I): CB 37.048 37.048 37.595 -0.547 RESID 129 (I): H 7.989 7.989 7.945 0.044 RESID 130 (Y): N 117.173 117.173 119.474 -2.301 RESID 130 (Y): C 178.253 178.253 177.088 1.165 RESID 130 (Y): CA 55.781 55.781 59.843 -4.062 RESID 130 (Y): CB 35.821 35.821 37.797 -1.976 RESID 130 (Y): H 7.165 7.165 7.640 -0.475 RESID 131 (K): N 116.783 116.783 119.532 -2.749 RESID 131 (K): C 177.704 177.704 178.614 -0.910 RESID 131 (K): CA 59.987 59.987 59.852 0.135 RESID 131 (K): CB 31.065 31.065 32.269 -1.204 RESID 131 (K): H 7.893 7.893 7.795 0.098 RESID 132 (R): N 118.109 118.109 119.988 -1.879 RESID 132 (R): C 179.163 179.163 178.740 0.423 RESID 132 (R): CA 59.443 59.443 58.924 0.519 RESID 132 (R): CB 28.311 28.311 29.421 -1.110 RESID 132 (R): H 7.444 7.444 7.808 -0.364 RESID 133 (W): N 122.208 122.208 118.647 3.561 RESID 133 (W): C 178.412 178.412 178.897 -0.485 RESID 133 (W): CA 57.982 57.982 58.956 -0.974 RESID 133 (W): CB 28.473 28.473 28.500 -0.027 RESID 133 (W): H 7.848 7.848 7.517 0.331 RESID 134 (I): N 119.377 119.377 120.028 -0.651 RESID 134 (I): C 178.229 178.229 178.277 -0.048 RESID 134 (I): CA 64.967 64.967 65.797 -0.830 RESID 134 (I): CB 36.899 36.899 37.475 -0.576 RESID 134 (I): H 8.366 8.366 7.921 0.445 RESID 135 (I): N 121.583 121.583 120.047 1.536 RESID 135 (I): C 178.458 178.458 178.094 0.364 RESID 135 (I): CA 65.759 65.759 65.418 0.341 RESID 135 (I): CB 36.560 36.560 37.645 -1.085 RESID 135 (I): H 8.721 8.721 8.162 0.559 RESID 136 (L): N 122.910 122.910 120.931 1.979 RESID 136 (L): C 180.667 180.667 179.164 1.503 RESID 136 (L): CA 58.390 58.390 57.774 0.616 RESID 136 (L): CB 40.278 40.278 40.710 -0.432 RESID 136 (L): H 8.195 8.195 8.287 -0.092 RESID 137 (G): N 108.295 108.295 106.912 1.383 RESID 137 (G): C 175.559 175.559 176.367 -0.808 RESID 137 (G): CA 47.061 47.061 47.169 -0.108 RESID 137 (G): H 8.105 8.105 8.027 0.078 RESID 138 (L): N 123.082 123.082 122.566 0.516 RESID 138 (L): C 178.850 178.850 178.667 0.183 RESID 138 (L): CA 57.568 57.568 57.777 -0.209 RESID 138 (L): CB 40.986 40.986 41.609 -0.623 RESID 138 (L): H 9.333 9.333 8.341 0.992 RESID 139 (N): N 117.938 117.938 117.401 0.537 RESID 139 (N): C 177.742 177.742 177.284 0.458 RESID 139 (N): CA 56.583 56.583 56.522 0.061 RESID 139 (N): CB 38.574 38.574 38.352 0.222 RESID 139 (N): H 8.607 8.607 8.342 0.265 RESID 140 (K): N 119.634 119.634 120.414 -0.780 RESID 140 (K): C 178.941 178.941 179.034 -0.093 RESID 140 (K): CA 59.532 59.532 59.390 0.142 RESID 140 (K): CB 31.590 31.590 32.361 -0.771 RESID 140 (K): H 7.489 7.489 7.557 -0.068 RESID 141 (I): N 120.495 120.495 119.804 0.691 RESID 141 (I): C 178.242 178.242 177.764 0.478 RESID 141 (I): CA 64.715 64.715 65.284 -0.569 RESID 141 (I): CB 37.361 37.361 38.160 -0.799 RESID 141 (I): H 7.820 7.820 7.873 -0.053 RESID 142 (V): N 118.963 118.963 118.137 0.826 RESID 142 (V): C 178.837 178.837 177.864 0.973 RESID 142 (V): CA 65.102 65.102 65.833 -0.731 RESID 142 (V): CB 30.802 30.802 31.657 -0.855 RESID 142 (V): H 8.420 8.420 8.210 0.210 RESID 143 (R): N 118.110 118.110 119.529 -1.419 RESID 143 (R): C 177.905 177.905 178.122 -0.217 RESID 143 (R): CA 58.020 58.020 58.670 -0.650 RESID 143 (R): CB 29.103 29.103 30.625 -1.522 RESID 143 (R): H 7.513 7.513 8.093 -0.580 RESID 144 (M): N 118.063 118.063 115.682 2.381 RESID 144 (M): CA 57.002 57.002 55.741 1.261 RESID 144 (M): CB 31.937 31.937 32.675 -0.737 RESID 144 (M): H 7.708 7.708 7.757 -0.049 RESID 150 (I): C 175.950 175.950 177.812 -1.862 RESID 150 (I): CA 54.937 54.937 64.561 -9.624 RESID 151 (L): N 121.739 121.739 120.403 1.336 RESID 151 (L): C 179.081 179.081 177.293 1.788 RESID 151 (L): CA 57.887 57.887 57.608 0.279 RESID 151 (L): CB 40.276 40.276 41.685 -1.409 RESID 151 (L): H 8.088 8.088 8.415 -0.327 RESID 152 (D): N 116.919 116.919 115.488 1.431 RESID 152 (D): CA 54.733 54.733 53.507 1.226 RESID 152 (D): CB 37.577 37.577 40.896 -3.319 RESID 152 (D): H 8.280 8.280 8.160 0.120 RESID 154 (R): C 175.767 175.767 175.038 0.729 RESID 154 (R): CA 53.765 53.765 53.674 0.091 RESID 154 (R): CB 31.828 31.828 32.419 -0.591 RESID 155 (Q): N 127.597 127.597 124.132 3.465 RESID 155 (Q): C 177.138 177.138 175.549 1.589 RESID 155 (Q): CA 55.402 55.402 55.750 -0.348 RESID 155 (Q): CB 26.369 26.369 29.206 -2.837 RESID 155 (Q): H 7.702 7.702 7.604 0.098 RESID 156 (G): N 116.971 116.971 112.700 4.271 RESID 156 (G): C 173.487 173.487 175.007 -1.520 RESID 156 (G): CA 44.620 44.620 43.024 1.596 RESID 156 (G): H 9.766 9.766 8.469 1.297 RESID 157 (P): C 177.024 177.024 177.010 0.014 RESID 157 (P): CA 65.236 65.236 64.667 0.569 RESID 158 (K): N 115.398 115.398 114.208 1.190 RESID 158 (K): C 175.647 175.647 175.841 -0.194 RESID 158 (K): CA 53.552 53.552 55.174 -1.622 RESID 158 (K): CB 31.288 31.288 33.080 -1.792 RESID 158 (K): H 8.449 8.449 7.922 0.527 RESID 159 (E): N 126.015 126.015 122.879 3.136 RESID 159 (E): C 174.613 174.613 174.838 -0.225 RESID 159 (E): CA 53.094 53.094 53.847 -0.753 RESID 159 (E): CB 30.960 30.960 29.836 1.124 RESID 159 (E): H 6.965 6.965 7.534 -0.569 RESID 160 (P): C 177.549 177.549 177.242 0.307 RESID 160 (P): CA 62.981 62.981 63.270 -0.289 RESID 160 (P): CB 31.569 31.569 32.184 -0.615 RESID 161 (F): N 128.330 128.330 125.101 3.229 RESID 161 (F): C 176.802 176.802 176.896 -0.094 RESID 161 (F): CA 62.509 62.509 62.270 0.239 RESID 161 (F): CB 38.425 38.425 39.743 -1.319 RESID 161 (F): H 9.365 9.365 9.157 0.208 RESID 162 (R): N 115.935 115.935 117.733 -1.798 RESID 162 (R): C 177.306 177.306 177.724 -0.418 RESID 162 (R): CA 59.309 59.309 59.146 0.163 RESID 162 (R): CB 28.973 28.973 28.972 0.001 RESID 162 (R): H 8.955 8.955 8.513 0.442 RESID 163 (D): N 119.341 119.341 120.939 -1.598 RESID 163 (D): C 178.200 178.200 178.055 0.145 RESID 163 (D): CA 56.673 56.673 56.895 -0.223 RESID 163 (D): CB 39.404 39.404 40.435 -1.031 RESID 163 (D): H 6.915 6.915 7.769 -0.854 RESID 164 (Y): N 124.517 124.517 122.027 2.490 RESID 164 (Y): C 176.010 176.010 176.934 -0.924 RESID 164 (Y): CA 59.022 59.022 61.083 -2.061 RESID 164 (Y): CB 37.334 37.334 38.233 -0.898 RESID 164 (Y): H 7.449 7.449 7.621 -0.172 RESID 165 (V): N 120.308 120.308 118.679 1.629 RESID 165 (V): C 177.809 177.809 178.093 -0.284 RESID 165 (V): CA 66.119 66.119 66.961 -0.842 RESID 165 (V): CB 30.516 30.516 30.448 0.068 RESID 165 (V): H 8.233 8.233 7.968 0.265 RESID 166 (D): N 118.556 118.556 119.833 -1.277 RESID 166 (D): C 178.967 178.967 178.683 0.284 RESID 166 (D): CA 57.397 57.397 57.505 -0.108 RESID 166 (D): CB 40.402 40.402 40.667 -0.265 RESID 166 (D): H 7.477 7.477 7.831 -0.354 RESID 167 (R): N 119.305 119.305 119.412 -0.107 RESID 167 (R): C 179.130 179.130 178.729 0.401 RESID 167 (R): CA 59.632 59.632 58.843 0.789 RESID 167 (R): CB 29.301 29.301 29.752 -0.451 RESID 167 (R): H 7.763 7.763 7.944 -0.181 RESID 168 (F): N 124.615 124.615 121.909 2.706 RESID 168 (F): CA 61.879 61.879 61.518 0.361 RESID 168 (F): H 8.964 8.964 8.594 0.370 RESID 193 (N): C 175.073 175.073 173.891 1.182 RESID 193 (N): CA 52.412 52.412 52.812 -0.400 RESID 193 (N): CB 37.527 37.527 39.482 -1.955 RESID 194 (A): N 124.930 124.930 122.555 2.375 RESID 194 (A): C 175.707 175.707 177.022 -1.315 RESID 194 (A): CA 51.299 51.299 52.091 -0.792 RESID 194 (A): CB 17.885 17.885 19.716 -1.831 RESID 194 (A): H 7.170 7.170 7.441 -0.271 RESID 195 (N): N 119.594 119.594 119.415 0.179 RESID 195 (N): C 172.979 172.979 175.218 -2.239 RESID 195 (N): CA 50.967 50.967 52.295 -1.328 RESID 195 (N): CB 34.808 34.808 37.736 -2.928 RESID 195 (N): H 8.983 8.983 8.158 0.825 RESID 196 (P): C 178.957 178.957 178.162 0.795 RESID 196 (P): CA 66.313 66.313 66.129 0.184 RESID 196 (P): CB 31.188 31.188 31.803 -0.615 RESID 197 (D): N 115.874 115.874 116.846 -0.972 RESID 197 (D): C 179.114 179.114 178.351 0.763 RESID 197 (D): CA 56.882 56.882 56.709 0.173 RESID 197 (D): CB 40.320 40.320 40.789 -0.469 RESID 197 (D): H 7.625 7.625 9.266 -1.641 RESID 198 (C): N 116.924 116.924 117.575 -0.651 RESID 198 (C): C 176.465 176.465 176.460 0.005 RESID 198 (C): CA 63.169 63.169 60.798 2.371 RESID 198 (C): CB 27.167 27.167 27.680 -0.513 RESID 198 (C): H 8.464 8.464 7.933 0.531 RESID 199 (K): N 122.133 122.133 122.072 0.061 RESID 199 (K): C 178.115 178.115 178.662 -0.547 RESID 199 (K): CA 60.964 60.964 59.993 0.971 RESID 199 (K): CB 31.361 31.361 31.958 -0.597 RESID 199 (K): H 9.412 9.412 8.473 0.939 RESID 200 (T): N 113.262 113.262 114.826 -1.564 RESID 200 (T): C 176.415 176.415 176.461 -0.046 RESID 200 (T): CA 66.219 66.219 66.480 -0.261 RESID 200 (T): CB 68.297 68.297 68.442 -0.145 RESID 200 (T): H 7.494 7.494 7.654 -0.160 RESID 201 (I): N 122.732 122.732 120.092 2.640 RESID 201 (I): C 178.415 178.415 178.138 0.277 RESID 201 (I): CA 63.967 63.967 62.948 1.019 RESID 201 (I): CB 37.242 37.242 37.149 0.093 RESID 201 (I): H 6.728 6.728 7.160 -0.432 RESID 202 (L): N 119.251 119.251 120.861 -1.610 RESID 202 (L): C 180.658 180.658 179.172 1.486 RESID 202 (L): CA 57.064 57.064 57.967 -0.903 RESID 202 (L): CB 40.987 40.987 41.413 -0.426 RESID 202 (L): H 8.385 8.385 8.483 -0.098 RESID 203 (K): N 119.240 119.240 118.961 0.279 RESID 203 (K): C 178.347 178.347 177.031 1.316 RESID 203 (K): CA 58.297 58.297 57.496 0.801 RESID 203 (K): CB 30.704 30.704 32.349 -1.645 RESID 203 (K): H 8.395 8.395 8.441 -0.046 RESID 204 (A): N 120.584 120.584 120.888 -0.304 RESID 204 (A): C 178.811 178.811 177.594 1.217 RESID 204 (A): CA 52.939 52.939 51.727 1.212 RESID 204 (A): CB 17.462 17.462 19.245 -1.784 RESID 204 (A): H 7.115 7.115 7.406 -0.291 RESID 205 (L): N 118.684 118.684 120.432 -1.748 RESID 205 (L): C 178.468 178.468 177.431 1.037 RESID 205 (L): CA 55.890 55.890 54.343 1.547 RESID 205 (L): CB 41.404 41.404 42.405 -1.001 RESID 205 (L): H 7.352 7.352 7.239 0.113 RESID 206 (G): N 104.984 104.984 107.517 -2.533 RESID 206 (G): C 171.732 171.732 174.598 -2.866 RESID 206 (G): CA 43.912 43.912 44.353 -0.441 RESID 206 (G): H 7.381 7.381 8.364 -0.983 RESID 207 (P): C 178.227 178.227 177.669 0.558 RESID 207 (P): CA 63.017 63.017 63.801 -0.784 RESID 207 (P): CB 30.945 30.945 32.031 -1.086 RESID 208 (G): N 110.320 110.320 106.600 3.720 RESID 208 (G): C 174.622 174.622 173.558 1.064 RESID 208 (G): CA 44.911 44.911 44.461 0.450 RESID 208 (G): H 8.686 8.686 8.297 0.389 RESID 209 (A): N 123.707 123.707 124.895 -1.188 RESID 209 (A): C 177.737 177.737 177.472 0.265 RESID 209 (A): CA 52.003 52.003 52.567 -0.564 RESID 209 (A): CB 18.744 18.744 19.238 -0.494 RESID 209 (A): H 7.150 7.150 7.862 -0.712 RESID 210 (T): N 113.619 113.619 114.813 -1.194 RESID 210 (T): C 175.876 175.876 176.093 -0.217 RESID 210 (T): CA 60.024 60.024 60.776 -0.752 RESID 210 (T): CB 70.901 70.901 70.146 0.755 RESID 210 (T): H 8.527 8.527 7.846 0.681 RESID 211 (L): N 122.955 122.955 124.242 -1.287 RESID 211 (L): C 179.156 179.156 179.236 -0.080 RESID 211 (L): CA 57.708 57.708 58.825 -1.117 RESID 211 (L): CB 40.105 40.105 41.380 -1.275 RESID 211 (L): H 8.744 8.744 8.725 0.019 RESID 212 (E): N 117.895 117.895 118.948 -1.053 RESID 212 (E): C 179.562 179.562 179.002 0.560 RESID 212 (E): CA 59.890 59.890 59.873 0.017 RESID 212 (E): CB 28.175 28.175 29.191 -1.016 RESID 212 (E): H 8.475 8.475 8.754 -0.279 RESID 213 (E): N 120.952 120.952 119.385 1.567 RESID 213 (E): C 180.145 180.145 179.054 1.091 RESID 213 (E): CA 58.972 58.972 58.964 0.008 RESID 213 (E): CB 28.702 28.702 29.172 -0.470 RESID 213 (E): H 7.697 7.697 7.569 0.128 RESID 214 (M): N 120.336 120.336 119.631 0.705 RESID 214 (M): C 177.479 177.479 178.351 -0.872 RESID 214 (M): CA 59.799 59.799 59.921 -0.122 RESID 214 (M): CB 32.189 32.189 32.549 -0.360 RESID 214 (M): H 8.425 8.425 8.414 0.011 RESID 215 (M): N 117.288 117.288 119.070 -1.782 RESID 215 (M): C 179.727 179.727 178.430 1.297 RESID 215 (M): CA 58.940 58.940 58.718 0.222 RESID 215 (M): CB 31.779 31.779 32.150 -0.371 RESID 215 (M): H 8.724 8.724 8.454 0.270 RESID 216 (T): N 117.071 117.071 115.185 1.886 RESID 216 (T): C 176.723 176.723 177.234 -0.511 RESID 216 (T): CA 66.075 66.075 66.675 -0.600 RESID 216 (T): CB 68.086 68.086 68.661 -0.575 RESID 216 (T): H 8.249 8.249 7.998 0.251 RESID 217 (A): N 123.326 123.326 124.613 -1.287 RESID 217 (A): C 179.598 179.598 178.572 1.026 RESID 217 (A): CA 54.428 54.428 54.440 -0.012 RESID 217 (A): CB 18.026 18.026 18.529 -0.503 RESID 217 (A): H 7.888 7.888 8.175 -0.287 RESID 218 (C): N 111.345 111.345 116.527 -5.182 RESID 218 (C): C 175.569 175.569 173.936 1.633 RESID 218 (C): CA 59.945 59.945 58.420 1.525 RESID 218 (C): CB 27.627 27.627 28.438 -0.811 RESID 218 (C): H 7.323 7.323 7.664 -0.341 RESID 219 (Q): N 122.489 122.489 121.388 1.101 RESID 219 (Q): C 176.515 176.515 176.276 0.239 RESID 219 (Q): CA 57.867 57.867 57.281 0.586 RESID 219 (Q): CB 27.685 27.685 28.942 -1.257 RESID 219 (Q): H 7.449 7.449 7.382 0.067 RESID 220 (G): N 109.961 109.961 114.126 -4.165 RESID 220 (G): C 174.537 174.537 174.066 0.471 RESID 220 (G): CA 44.908 44.908 45.459 -0.551 RESID 220 (G): H 8.537 8.537 8.712 -0.175 N HA C CA CB H RESID 3 (V): 3.777 ----- -0.261 -0.693 -1.062 -0.160 RESID 4 (Q): 1.208 ----- 0.520 0.098 -0.067 -0.240 RESID 5 (N): 3.473 ----- -0.362 -2.726 -1.004 0.006 RESID 6 (L): -3.519 ----- 0.313 -0.065 -1.240 -0.514 RESID 7 (Q): -1.642 ----- -0.163 0.319 -1.010 -0.475 RESID 8 (G): 1.824 ----- 0.185 -0.158 ----- 0.485 RESID 9 (Q): 1.142 ----- -0.437 -1.276 -0.524 -0.191 RESID 10 (M): -1.380 ----- -0.273 -1.366 -1.014 -0.211 RESID 11 (V): 0.251 ----- 0.007 -0.318 -1.273 0.260 RESID 12 (H): -0.856 ----- ----- 1.120 0.955 -0.033 RESID 13 (Q): -0.873 ----- 0.175 -0.226 1.016 0.136 RESID 14 (A): -2.068 ----- 0.220 -0.466 -1.583 0.094 RESID 15 (I): -0.494 ----- -1.874 -0.234 -0.728 -0.297 RESID 16 (S): 0.837 ----- -0.056 -1.121 -0.448 0.042 RESID 17 (P): ----- ----- 0.628 -0.160 -0.635 ----- RESID 18 (R): -0.209 ----- 0.577 -0.102 -0.636 -0.733 RESID 19 (T): 1.484 ----- -0.744 -0.907 -0.984 -0.058 RESID 20 (L): -1.747 ----- -0.119 -0.493 -1.427 -0.603 RESID 21 (N): -1.277 ----- -0.109 -0.286 -0.539 0.167 RESID 22 (A): -0.883 ----- ----- -0.716 -0.738 -0.278 RESID 23 (W): ----- ----- -2.205 -2.082 ----- ----- RESID 24 (V): -1.180 ----- 0.611 0.412 -0.942 -0.003 RESID 25 (K): -2.395 ----- -0.243 -1.072 -1.665 0.077 RESID 26 (V): ----- ----- -0.637 -1.062 ----- ----- RESID 27 (V): 1.211 ----- 1.238 -0.697 ----- -0.157 RESID 28 (E): 1.307 ----- -0.711 -0.635 -0.434 0.591 RESID 29 (E): -2.010 ----- -0.077 -0.023 -0.415 -0.049 RESID 30 (K): -3.432 ----- 0.931 0.853 1.537 0.044 RESID 31 (A): 0.138 ----- -2.793 -1.848 -1.998 0.464 RESID 32 (F): -3.540 ----- -0.026 1.628 -1.494 -0.994 RESID 33 (S): -3.386 ----- -1.302 0.386 -1.384 -0.430 RESID 34 (P): ----- ----- 0.598 0.566 -0.889 ----- RESID 35 (E): -2.199 ----- -1.114 -0.639 -0.592 0.826 RESID 36 (V): -1.897 ----- -1.188 -1.585 -0.577 0.232 RESID 37 (I): -0.938 ----- 0.408 0.023 -1.396 -0.090 RESID 38 (P): ----- ----- 1.161 -0.997 -1.940 ----- RESID 39 (M): -0.235 ----- -1.019 0.512 -0.443 -0.516 RESID 40 (F): -0.056 ----- 1.637 -0.199 -1.171 -0.208 RESID 41 (S): -0.599 ----- -0.862 0.575 ----- 0.254 RESID 42 (A): -2.586 ----- 0.489 -0.361 -1.163 0.116 RESID 43 (L): ----- ----- -1.888 -1.258 ----- ----- RESID 44 (S): -3.118 ----- 1.007 -0.873 0.125 -0.471 RESID 45 (E): 3.595 ----- 0.751 0.336 -0.894 -0.211 RESID 46 (G): 5.036 ----- 0.407 0.241 ----- 0.605 RESID 47 (A): -4.601 ----- 1.194 0.663 -0.151 -0.081 RESID 48 (T): -6.631 ----- -0.079 -0.648 0.576 0.670 RESID 49 (P): ----- ----- -1.595 0.459 -1.946 ----- RESID 50 (Q): -0.687 ----- 0.990 0.704 0.008 -0.031 RESID 51 (D): 0.267 ----- -0.853 -0.067 0.195 0.248 RESID 52 (L): 0.636 ----- 0.152 -0.394 -2.330 -0.274 RESID 53 (N): 1.082 ----- 0.681 -0.496 -2.183 0.271 RESID 54 (T): 2.079 ----- 0.267 -0.154 -0.994 0.320 RESID 55 (M): -0.100 ----- 0.254 1.882 0.397 -0.175 RESID 56 (L): 1.406 ----- -0.591 0.204 -1.181 0.521 RESID 57 (N): -2.099 ----- -0.878 -1.777 -1.102 -0.241 RESID 58 (T): -3.987 ----- -0.764 -2.252 -0.198 -0.382 RESID 59 (V): 4.646 ----- -0.653 1.989 -0.742 -0.264 RESID 60 (G): 2.089 ----- -0.776 -2.458 ----- 0.649 RESID 61 (G): 0.613 ----- -1.458 -1.081 ----- -0.163 RESID 62 (H): -2.973 ----- ----- -1.134 0.862 0.478 RESID 63 (Q): -4.640 ----- 1.558 0.724 -1.202 0.292 RESID 64 (A): -1.054 ----- 1.216 -0.007 -1.079 0.149 RESID 65 (A): 0.282 ----- -0.054 -0.760 -1.171 -0.331 RESID 66 (M): -2.556 ----- 1.098 -2.111 -2.327 -0.164 RESID 67 (Q): 1.953 ----- -0.257 -0.311 -1.263 -0.040 RESID 68 (M): 0.101 ----- 0.908 0.545 -0.172 -0.198 RESID 69 (L): 3.072 ----- -0.453 0.418 -0.391 -0.177 RESID 70 (K): -0.631 ----- 0.250 -1.022 -1.477 -0.056 RESID 71 (E): 0.840 ----- 0.368 -0.022 -0.778 0.217 RESID 72 (T): -0.121 ----- -0.531 -0.387 -0.625 0.115 RESID 73 (I): 0.440 ----- -0.698 -0.022 -0.927 -0.249 RESID 74 (N): -0.696 ----- 1.340 -0.904 -1.366 -0.348 RESID 75 (E): 1.818 ----- 0.827 -0.622 -1.188 0.025 RESID 76 (E): 1.580 ----- 0.890 -0.638 -2.106 0.020 RESID 77 (A): 3.037 ----- -0.662 -0.452 -1.289 0.376 RESID 78 (A): -0.843 ----- 1.681 -0.713 -1.553 -0.249 RESID 79 (E): 2.449 ----- -0.076 -0.830 -1.533 0.080 RESID 80 (W): -0.892 ----- 1.671 0.840 -0.930 -0.334 RESID 81 (D): 0.423 ----- 0.394 0.209 -1.533 0.023 RESID 82 (R): 2.135 ----- -0.070 0.133 -0.720 0.439 RESID 83 (L): -2.151 ----- -0.270 -1.658 -1.137 -0.248 RESID 84 (H): 1.390 ----- ----- -0.077 -2.302 -0.295 RESID 85 (P): ----- ----- -0.057 0.262 -1.391 ----- RESID 86 (V): 1.487 ----- 0.950 -0.719 -0.101 -0.154 RESID 87 (H): -0.509 ----- ----- -0.235 -2.289 0.068 RESID 88 (A): -1.645 ----- -0.622 -0.501 -0.203 -0.119 RESID 89 (G): 1.604 ----- -1.431 -0.450 ----- 0.751 RESID 90 (P): ----- ----- 0.984 0.064 -1.086 ----- RESID 91 (I): 0.634 ----- -0.274 0.431 0.153 0.059 RESID 92 (A): 0.638 ----- -1.936 -0.863 -1.529 -0.108 RESID 93 (P): ----- ----- 0.967 -1.086 -1.235 ----- RESID 94 (G): 7.970 ----- 0.547 0.137 ----- 0.488 RESID 95 (Q): 1.129 ----- 0.307 -0.605 -2.257 0.015 RESID 96 (M): 2.757 ----- -0.072 -0.104 -0.987 0.126 RESID 97 (R): -1.183 ----- -1.353 -1.353 -2.291 0.118 RESID 98 (E): -2.291 ----- -0.396 -0.242 -0.684 -0.152 RESID 99 (P): ----- ----- 0.284 0.229 ----- ----- RESID 100 (R): 1.566 ----- -0.039 -2.039 -1.662 1.136 RESID 101 (G): 8.816 ----- 0.214 0.243 ----- 2.305 RESID 102 (S): 0.035 ----- 0.633 -0.174 -1.097 0.847 RESID 103 (D): 0.080 ----- 1.895 -0.543 0.179 -0.059 RESID 104 (I): 7.082 ----- -3.810 1.267 -1.690 -0.057 RESID 105 (A): -5.685 ----- -0.328 -1.479 -1.543 -0.640 RESID 106 (G): -4.201 ----- -1.653 -0.904 ----- -0.439 RESID 107 (T): -1.860 ----- 1.165 -1.704 -0.723 0.331 RESID 108 (T): -5.260 ----- -0.789 -0.955 -1.014 -0.549 RESID 109 (S): -4.673 ----- 0.568 -3.192 0.801 -0.659 RESID 110 (T): -2.326 ----- -0.577 -1.312 0.202 0.684 RESID 111 (L): 3.455 ----- -0.222 -0.525 -0.965 0.297 RESID 112 (Q): -4.038 ----- 1.678 -0.111 -1.019 -0.595 RESID 113 (E): 1.796 ----- -1.063 -0.718 -0.962 0.004 RESID 114 (Q): -0.881 ----- -0.485 0.272 -2.053 -0.156 RESID 115 (I): -1.495 ----- 1.387 0.145 -0.267 -0.071 RESID 116 (G): 3.302 ----- -0.709 -0.136 ----- -0.107 RESID 117 (W): -1.607 ----- 0.659 1.972 -2.409 0.168 RESID 118 (M): -1.125 ----- 0.193 0.450 0.958 0.133 RESID 119 (T): -3.258 ----- -0.921 -0.822 0.473 0.048 RESID 120 (H): 0.550 ----- ----- 0.478 -3.400 -0.488 RESID 121 (N): -1.344 ----- -0.660 -2.791 0.264 -0.035 RESID 123 (P): ----- ----- 1.177 0.908 -0.395 ----- RESID 124 (I): 0.736 ----- 1.492 1.479 -0.851 -0.474 RESID 125 (P): ----- ----- -0.273 0.259 -2.152 ----- RESID 126 (V): -2.169 ----- -0.557 -0.461 -0.676 0.863 RESID 127 (G): -2.362 ----- -0.823 -0.500 ----- -0.778 RESID 128 (E): -0.421 ----- 0.776 -1.160 -1.052 -0.092 RESID 129 (I): 1.422 ----- -1.165 -0.150 -0.547 0.044 RESID 130 (Y): -2.301 ----- 1.165 -4.062 -1.976 -0.475 RESID 131 (K): -2.749 ----- -0.910 0.135 -1.204 0.098 RESID 132 (R): -1.879 ----- 0.423 0.519 -1.110 -0.364 RESID 133 (W): 3.561 ----- -0.485 -0.974 -0.027 0.331 RESID 134 (I): -0.651 ----- -0.048 -0.830 -0.576 0.445 RESID 135 (I): 1.536 ----- 0.364 0.341 -1.085 0.559 RESID 136 (L): 1.979 ----- 1.503 0.616 -0.432 -0.092 RESID 137 (G): 1.383 ----- -0.808 -0.108 ----- 0.078 RESID 138 (L): 0.516 ----- 0.183 -0.209 -0.623 0.992 RESID 139 (N): 0.537 ----- 0.458 0.061 0.222 0.265 RESID 140 (K): -0.780 ----- -0.093 0.142 -0.771 -0.068 RESID 141 (I): 0.691 ----- 0.478 -0.569 -0.799 -0.053 RESID 142 (V): 0.826 ----- 0.973 -0.731 -0.855 0.210 RESID 143 (R): -1.419 ----- -0.217 -0.650 -1.522 -0.580 RESID 144 (M): 2.381 ----- ----- 1.261 -0.737 -0.049 RESID 150 (I): ----- ----- -1.862 -9.624 ----- ----- RESID 151 (L): 1.336 ----- 1.788 0.279 -1.409 -0.327 RESID 152 (D): 1.431 ----- ----- 1.226 -3.319 0.120 RESID 154 (R): ----- ----- 0.729 0.091 -0.591 ----- RESID 155 (Q): 3.465 ----- 1.589 -0.348 -2.837 0.098 RESID 156 (G): 4.271 ----- -1.520 1.596 ----- 1.297 RESID 157 (P): ----- ----- 0.014 0.569 ----- ----- RESID 158 (K): 1.190 ----- -0.194 -1.622 -1.792 0.527 RESID 159 (E): 3.136 ----- -0.225 -0.753 1.124 -0.569 RESID 160 (P): ----- ----- 0.307 -0.289 -0.615 ----- RESID 161 (F): 3.229 ----- -0.094 0.239 -1.319 0.208 RESID 162 (R): -1.798 ----- -0.418 0.163 0.001 0.442 RESID 163 (D): -1.598 ----- 0.145 -0.223 -1.031 -0.854 RESID 164 (Y): 2.490 ----- -0.924 -2.061 -0.898 -0.172 RESID 165 (V): 1.629 ----- -0.284 -0.842 0.068 0.265 RESID 166 (D): -1.277 ----- 0.284 -0.108 -0.265 -0.354 RESID 167 (R): -0.107 ----- 0.401 0.789 -0.451 -0.181 RESID 168 (F): 2.706 ----- ----- 0.361 ----- 0.370 RESID 193 (N): ----- ----- 1.182 -0.400 -1.955 ----- RESID 194 (A): 2.375 ----- -1.315 -0.792 -1.831 -0.271 RESID 195 (N): 0.179 ----- -2.239 -1.328 -2.928 0.825 RESID 196 (P): ----- ----- 0.795 0.184 -0.615 ----- RESID 197 (D): -0.972 ----- 0.763 0.173 -0.469 -1.641 RESID 198 (C): -0.651 ----- 0.005 2.371 -0.513 0.531 RESID 199 (K): 0.061 ----- -0.547 0.971 -0.597 0.939 RESID 200 (T): -1.564 ----- -0.046 -0.261 -0.145 -0.160 RESID 201 (I): 2.640 ----- 0.277 1.019 0.093 -0.432 RESID 202 (L): -1.610 ----- 1.486 -0.903 -0.426 -0.098 RESID 203 (K): 0.279 ----- 1.316 0.801 -1.645 -0.046 RESID 204 (A): -0.304 ----- 1.217 1.212 -1.784 -0.291 RESID 205 (L): -1.748 ----- 1.037 1.547 -1.001 0.113 RESID 206 (G): -2.533 ----- -2.866 -0.441 ----- -0.983 RESID 207 (P): ----- ----- 0.558 -0.784 -1.086 ----- RESID 208 (G): 3.720 ----- 1.064 0.450 ----- 0.389 RESID 209 (A): -1.188 ----- 0.265 -0.564 -0.494 -0.712 RESID 210 (T): -1.194 ----- -0.217 -0.752 0.755 0.681 RESID 211 (L): -1.287 ----- -0.080 -1.117 -1.275 0.019 RESID 212 (E): -1.053 ----- 0.560 0.017 -1.016 -0.279 RESID 213 (E): 1.567 ----- 1.091 0.008 -0.470 0.128 RESID 214 (M): 0.705 ----- -0.872 -0.122 -0.360 0.011 RESID 215 (M): -1.782 ----- 1.297 0.222 -0.371 0.270 RESID 216 (T): 1.886 ----- -0.511 -0.600 -0.575 0.251 RESID 217 (A): -1.287 ----- 1.026 -0.012 -0.503 -0.287 RESID 218 (C): -5.182 ----- 1.633 1.525 -0.811 -0.341 RESID 219 (Q): 1.101 ----- 0.239 0.586 -1.257 0.067 RESID 220 (G): -4.165 ----- 0.471 -0.551 ----- -0.175 DATA CS_STAT_INFO N RMS: 2.484 ppm Count: 168 Average Difference: 0.041 +/- 2.491 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.980 ppm Count: 179 Average Difference: -0.025 +/- 0.982 ppm DATA CS_STAT_INFO CA RMS: 1.216 ppm Count: 188 Average Difference: 0.318 +/- 1.177 ppm DATA CS_STAT_INFO CB RMS: 1.271 ppm Count: 164 Average Difference: 0.917 +/- 0.882 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 168 Average Difference: -0.014 +/- 0.463 ppm ############################################################################ For conformer 93: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 120.782 1.015 RESID 2 (I): C 175.076 175.076 175.714 -0.638 RESID 2 (I): CA 60.065 60.065 60.158 -0.093 RESID 2 (I): CB 36.922 36.922 41.046 -4.124 RESID 2 (I): H 8.833 8.833 8.148 0.685 RESID 3 (V): N 123.386 123.386 122.727 0.659 RESID 3 (V): C 173.600 173.600 173.868 -0.268 RESID 3 (V): CA 58.889 58.889 59.389 -0.500 RESID 3 (V): CB 34.329 34.329 35.276 -0.947 RESID 3 (V): H 8.866 8.866 9.063 -0.197 RESID 4 (Q): N 122.509 122.509 121.538 0.971 RESID 4 (Q): C 176.878 176.878 176.186 0.692 RESID 4 (Q): CA 54.598 54.598 54.657 -0.059 RESID 4 (Q): CB 29.830 29.830 29.681 0.149 RESID 4 (Q): H 8.295 8.295 8.504 -0.209 RESID 5 (N): N 124.919 124.919 121.566 3.353 RESID 5 (N): C 177.265 177.265 177.728 -0.463 RESID 5 (N): CA 50.735 50.735 53.370 -2.635 RESID 5 (N): CB 38.044 38.044 39.528 -1.484 RESID 5 (N): H 8.826 8.826 8.766 0.060 RESID 6 (L): N 119.054 119.054 123.775 -4.721 RESID 6 (L): C 178.117 178.117 177.024 1.093 RESID 6 (L): CA 57.091 57.091 57.065 0.026 RESID 6 (L): CB 40.486 40.486 41.764 -1.278 RESID 6 (L): H 8.122 8.122 8.656 -0.534 RESID 7 (Q): N 116.418 116.418 117.183 -0.765 RESID 7 (Q): C 176.219 176.219 176.554 -0.335 RESID 7 (Q): CA 55.744 55.744 55.672 0.072 RESID 7 (Q): CB 27.704 27.704 28.002 -0.298 RESID 7 (Q): H 7.508 7.508 8.084 -0.576 RESID 8 (G): N 108.195 108.195 107.433 0.762 RESID 8 (G): C 174.173 174.173 174.159 0.014 RESID 8 (G): CA 44.989 44.989 45.114 -0.125 RESID 8 (G): H 8.030 8.030 7.567 0.463 RESID 9 (Q): N 120.479 120.479 119.396 1.083 RESID 9 (Q): C 175.131 175.131 175.736 -0.605 RESID 9 (Q): CA 53.889 53.889 54.994 -1.105 RESID 9 (Q): CB 28.735 28.735 29.160 -0.425 RESID 9 (Q): H 7.856 7.856 8.106 -0.250 RESID 10 (M): N 121.290 121.290 121.201 0.089 RESID 10 (M): C 175.928 175.928 175.597 0.331 RESID 10 (M): CA 53.759 53.759 54.407 -0.648 RESID 10 (M): CB 30.347 30.347 31.398 -1.051 RESID 10 (M): H 8.403 8.403 8.580 -0.177 RESID 11 (V): N 120.364 120.364 123.305 -2.941 RESID 11 (V): C 174.208 174.208 175.004 -0.796 RESID 11 (V): CA 59.235 59.235 59.880 -0.645 RESID 11 (V): CB 34.606 34.606 35.836 -1.230 RESID 11 (V): H 9.036 9.036 9.030 0.006 RESID 12 (H): N 121.877 121.877 119.629 2.248 RESID 12 (H): CA 56.827 56.827 53.956 2.872 RESID 12 (H): CB 31.713 31.713 29.952 1.761 RESID 12 (H): H 8.642 8.642 7.654 0.988 RESID 13 (Q): N 126.102 126.102 124.680 1.422 RESID 13 (Q): C 173.703 173.703 174.354 -0.651 RESID 13 (Q): CA 53.626 53.626 54.410 -0.784 RESID 13 (Q): CB 31.524 31.524 30.713 0.811 RESID 13 (Q): H 7.905 7.905 8.138 -0.233 RESID 14 (A): N 125.798 125.798 129.148 -3.350 RESID 14 (A): C 178.115 178.115 178.055 0.060 RESID 14 (A): CA 51.739 51.739 52.336 -0.597 RESID 14 (A): CB 18.009 18.009 19.550 -1.541 RESID 14 (A): H 8.248 8.248 8.389 -0.141 RESID 15 (I): N 121.853 121.853 121.858 -0.005 RESID 15 (I): C 174.670 174.670 176.645 -1.975 RESID 15 (I): CA 61.604 61.604 61.583 0.021 RESID 15 (I): CB 37.613 37.613 37.942 -0.329 RESID 15 (I): H 8.207 8.207 8.441 -0.234 RESID 16 (S): N 123.681 123.681 121.668 2.013 RESID 16 (S): C 174.298 174.298 174.447 -0.149 RESID 16 (S): CA 55.823 55.823 57.374 -1.551 RESID 16 (S): CB 63.057 63.057 63.477 -0.420 RESID 16 (S): H 8.391 8.391 8.156 0.235 RESID 17 (P): C 178.827 178.827 178.367 0.460 RESID 17 (P): CA 65.038 65.038 65.655 -0.617 RESID 17 (P): CB 31.142 31.142 31.735 -0.593 RESID 18 (R): N 116.467 116.467 117.625 -1.158 RESID 18 (R): C 179.351 179.351 178.064 1.287 RESID 18 (R): CA 58.853 58.853 58.972 -0.119 RESID 18 (R): CB 28.926 28.926 29.495 -0.570 RESID 18 (R): H 7.914 7.914 8.542 -0.628 RESID 19 (T): N 119.838 119.838 116.131 3.707 RESID 19 (T): C 175.796 175.796 176.724 -0.928 RESID 19 (T): CA 65.919 65.919 66.034 -0.115 RESID 19 (T): CB 67.762 67.762 68.156 -0.394 RESID 19 (T): H 7.620 7.620 7.767 -0.147 RESID 20 (L): N 121.383 121.383 122.261 -0.878 RESID 20 (L): C 178.591 178.591 179.586 -0.995 RESID 20 (L): CA 57.802 57.802 57.947 -0.145 RESID 20 (L): CB 40.426 40.426 41.325 -0.899 RESID 20 (L): H 7.963 7.963 8.503 -0.540 RESID 21 (N): N 116.284 116.284 117.309 -1.025 RESID 21 (N): C 177.526 177.526 177.371 0.155 RESID 21 (N): CA 55.679 55.679 56.219 -0.540 RESID 21 (N): CB 37.657 37.657 38.400 -0.743 RESID 21 (N): H 8.518 8.518 8.316 0.202 RESID 22 (A): N 122.464 122.464 123.353 -0.889 RESID 22 (A): CA 54.486 54.486 55.174 -0.688 RESID 22 (A): CB 17.409 17.409 18.112 -0.703 RESID 22 (A): H 7.686 7.686 7.969 -0.283 RESID 23 (W): C 175.906 175.906 177.921 -2.015 RESID 23 (W): CA 58.118 58.118 60.167 -2.049 RESID 24 (V): N 118.364 118.364 115.341 3.023 RESID 24 (V): C 178.306 178.306 177.630 0.676 RESID 24 (V): CA 66.121 66.121 65.097 1.024 RESID 24 (V): CB 30.675 30.675 31.007 -0.332 RESID 24 (V): H 8.211 8.211 8.124 0.087 RESID 25 (K): N 118.058 118.058 121.014 -2.956 RESID 25 (K): C 178.704 178.704 178.495 0.209 RESID 25 (K): CA 58.386 58.386 59.465 -1.079 RESID 25 (K): CB 30.792 30.792 32.506 -1.714 RESID 25 (K): H 7.664 7.664 7.465 0.199 RESID 26 (V): C 177.469 177.469 178.017 -0.548 RESID 26 (V): CA 65.601 65.601 66.761 -1.160 RESID 27 (V): N 120.450 120.450 119.112 1.338 RESID 27 (V): C 179.017 179.017 177.504 1.513 RESID 27 (V): CA 65.332 65.332 66.317 -0.985 RESID 27 (V): H 7.267 7.267 7.385 -0.118 RESID 28 (E): N 120.013 120.013 118.653 1.360 RESID 28 (E): C 178.548 178.548 179.074 -0.526 RESID 28 (E): CA 58.829 58.829 59.431 -0.602 RESID 28 (E): CB 28.996 28.996 29.411 -0.415 RESID 28 (E): H 8.152 8.152 7.450 0.702 RESID 29 (E): N 116.341 116.341 119.573 -3.232 RESID 29 (E): C 178.425 178.425 178.758 -0.333 RESID 29 (E): CA 58.074 58.074 57.864 0.210 RESID 29 (E): CB 29.963 29.963 30.261 -0.298 RESID 29 (E): H 8.016 8.016 8.054 -0.038 RESID 30 (K): N 115.917 115.917 120.942 -5.025 RESID 30 (K): C 176.723 176.723 175.677 1.046 RESID 30 (K): CA 54.979 54.979 54.243 0.736 RESID 30 (K): CB 31.428 31.428 30.567 0.862 RESID 30 (K): H 8.305 8.305 8.349 -0.044 RESID 31 (A): N 123.568 123.568 123.035 0.533 RESID 31 (A): C 174.002 174.002 176.772 -2.770 RESID 31 (A): CA 52.659 52.659 54.285 -1.626 RESID 31 (A): CB 16.561 16.561 18.490 -1.929 RESID 31 (A): H 7.776 7.776 7.245 0.531 RESID 32 (F): N 113.734 113.734 116.623 -2.889 RESID 32 (F): C 174.655 174.655 174.545 0.110 RESID 32 (F): CA 57.609 57.609 55.818 1.791 RESID 32 (F): CB 36.684 36.684 37.807 -1.123 RESID 32 (F): H 7.165 7.165 7.934 -0.769 RESID 33 (S): N 114.771 114.771 117.910 -3.139 RESID 33 (S): C 173.330 173.330 174.637 -1.307 RESID 33 (S): CA 56.575 56.575 56.265 0.310 RESID 33 (S): CB 62.710 62.710 64.162 -1.452 RESID 33 (S): H 7.103 7.103 7.560 -0.457 RESID 34 (P): C 178.587 178.587 178.015 0.572 RESID 34 (P): CA 65.758 65.758 65.124 0.635 RESID 34 (P): CB 30.853 30.853 31.784 -0.931 RESID 35 (E): N 116.146 116.146 117.080 -0.934 RESID 35 (E): C 177.344 177.344 178.273 -0.929 RESID 35 (E): CA 58.325 58.325 58.900 -0.575 RESID 35 (E): CB 28.896 28.896 29.215 -0.319 RESID 35 (E): H 8.524 8.524 7.653 0.871 RESID 36 (V): N 117.234 117.234 119.430 -2.196 RESID 36 (V): C 176.812 176.812 178.037 -1.225 RESID 36 (V): CA 64.662 64.662 66.239 -1.577 RESID 36 (V): CB 30.815 30.815 31.334 -0.519 RESID 36 (V): H 8.182 8.182 8.004 0.178 RESID 37 (I): N 119.576 119.576 120.690 -1.114 RESID 37 (I): C 175.364 175.364 175.032 0.332 RESID 37 (I): CA 67.294 67.294 66.375 0.919 RESID 37 (I): CB 34.073 34.073 34.963 -0.890 RESID 37 (I): H 7.438 7.438 7.600 -0.162 RESID 38 (P): C 180.208 180.208 179.059 1.149 RESID 38 (P): CA 64.949 64.949 65.875 -0.926 RESID 38 (P): CB 29.647 29.647 31.519 -1.872 RESID 39 (M): N 116.366 116.366 117.046 -0.680 RESID 39 (M): C 177.328 177.328 178.305 -0.977 RESID 39 (M): CA 57.774 57.774 57.729 0.045 RESID 39 (M): CB 31.107 31.107 31.710 -0.603 RESID 39 (M): H 7.018 7.018 7.570 -0.552 RESID 40 (F): N 120.980 120.980 121.001 -0.021 RESID 40 (F): C 178.739 178.739 177.014 1.725 RESID 40 (F): CA 61.458 61.458 61.297 0.161 RESID 40 (F): CB 37.615 37.615 38.821 -1.206 RESID 40 (F): H 8.748 8.748 8.858 -0.110 RESID 41 (S): N 114.837 114.837 115.715 -0.878 RESID 41 (S): C 175.784 175.784 175.734 0.050 RESID 41 (S): CA 61.979 61.979 61.048 0.931 RESID 41 (S): H 8.327 8.327 8.116 0.211 RESID 42 (A): N 122.409 122.409 124.388 -1.979 RESID 42 (A): C 180.423 180.423 180.367 0.056 RESID 42 (A): CA 54.191 54.191 54.325 -0.134 RESID 42 (A): CB 17.418 17.418 18.912 -1.494 RESID 42 (A): H 7.703 7.703 7.580 0.123 RESID 43 (L): C 176.663 176.663 177.699 -1.036 RESID 43 (L): CA 55.701 55.701 56.611 -0.910 RESID 44 (S): N 109.630 109.630 110.031 -0.401 RESID 44 (S): C 174.789 174.789 174.439 0.350 RESID 44 (S): CA 57.060 57.060 57.638 -0.578 RESID 44 (S): CB 62.801 62.801 63.403 -0.602 RESID 44 (S): H 7.083 7.083 7.382 -0.299 RESID 45 (E): N 125.573 125.573 123.003 2.570 RESID 45 (E): C 178.209 178.209 177.341 0.868 RESID 45 (E): CA 57.828 57.828 58.139 -0.311 RESID 45 (E): CB 28.286 28.286 29.172 -0.886 RESID 45 (E): H 7.005 7.005 7.111 -0.106 RESID 46 (G): N 115.883 115.883 111.475 4.408 RESID 46 (G): C 174.335 174.335 174.164 0.171 RESID 46 (G): CA 45.438 45.438 45.147 0.291 RESID 46 (G): H 9.218 9.218 8.787 0.431 RESID 47 (A): N 120.289 120.289 124.829 -4.540 RESID 47 (A): C 178.457 178.457 177.309 1.148 RESID 47 (A): CA 52.699 52.699 52.002 0.697 RESID 47 (A): CB 19.300 19.300 19.384 -0.083 RESID 47 (A): H 7.425 7.425 7.490 -0.065 RESID 48 (T): N 109.456 109.456 116.021 -6.565 RESID 48 (T): C 174.625 174.625 174.517 0.108 RESID 48 (T): CA 59.497 59.497 60.556 -1.059 RESID 48 (T): CB 68.913 68.913 68.540 0.373 RESID 48 (T): H 8.714 8.714 8.068 0.646 RESID 49 (P): C 176.943 176.943 178.598 -1.655 RESID 49 (P): CA 66.751 66.751 66.275 0.476 RESID 49 (P): CB 29.736 29.736 31.621 -1.885 RESID 50 (Q): N 116.430 116.430 117.278 -0.848 RESID 50 (Q): C 178.919 178.919 177.874 1.045 RESID 50 (Q): CA 59.693 59.693 59.149 0.544 RESID 50 (Q): CB 28.084 28.084 28.314 -0.230 RESID 50 (Q): H 8.343 8.343 8.018 0.325 RESID 51 (D): N 120.777 120.777 120.469 0.308 RESID 51 (D): C 178.224 178.224 178.974 -0.750 RESID 51 (D): CA 57.243 57.243 57.214 0.029 RESID 51 (D): CB 40.659 40.659 40.484 0.175 RESID 51 (D): H 7.911 7.911 7.610 0.301 RESID 52 (L): N 120.348 120.348 120.134 0.214 RESID 52 (L): C 178.982 178.982 179.140 -0.158 RESID 52 (L): CA 57.719 57.719 58.066 -0.347 RESID 52 (L): CB 39.370 39.370 41.737 -2.367 RESID 52 (L): H 8.047 8.047 8.343 -0.296 RESID 53 (N): N 118.184 118.184 117.453 0.731 RESID 53 (N): C 178.149 178.149 177.856 0.293 RESID 53 (N): CA 56.040 56.040 56.059 -0.019 RESID 53 (N): CB 36.716 36.716 37.974 -1.258 RESID 53 (N): H 8.598 8.598 8.389 0.209 RESID 54 (T): N 120.221 120.221 118.544 1.677 RESID 54 (T): C 177.093 177.093 176.678 0.415 RESID 54 (T): CA 66.747 66.747 66.685 0.062 RESID 54 (T): CB 67.605 67.605 68.619 -1.014 RESID 54 (T): H 8.376 8.376 8.091 0.285 RESID 55 (M): N 120.351 120.351 119.974 0.377 RESID 55 (M): C 179.471 179.471 179.356 0.115 RESID 55 (M): CA 59.922 59.922 57.942 1.980 RESID 55 (M): CB 32.091 32.091 31.871 0.220 RESID 55 (M): H 7.899 7.899 8.016 -0.117 RESID 56 (L): N 121.056 121.056 121.283 -0.227 RESID 56 (L): C 178.977 178.977 179.310 -0.333 RESID 56 (L): CA 57.792 57.792 58.061 -0.269 RESID 56 (L): CB 40.223 40.223 41.495 -1.272 RESID 56 (L): H 8.531 8.531 8.089 0.442 RESID 57 (N): N 116.462 116.462 118.122 -1.660 RESID 57 (N): C 177.102 177.102 178.159 -1.057 RESID 57 (N): CA 54.773 54.773 56.075 -1.302 RESID 57 (N): CB 37.592 37.592 38.539 -0.947 RESID 57 (N): H 8.376 8.376 8.629 -0.253 RESID 58 (T): N 111.759 111.759 114.443 -2.684 RESID 58 (T): C 174.958 174.958 175.730 -0.772 RESID 58 (T): CA 63.640 63.640 64.950 -1.310 RESID 58 (T): CB 69.069 69.069 69.229 -0.160 RESID 58 (T): H 7.485 7.485 7.742 -0.257 RESID 59 (V): N 120.111 120.111 115.621 4.490 RESID 59 (V): C 175.994 175.994 176.745 -0.751 RESID 59 (V): CA 62.564 62.564 60.570 1.994 RESID 59 (V): CB 30.523 30.523 31.550 -1.028 RESID 59 (V): H 7.304 7.304 7.556 -0.252 RESID 60 (G): N 113.268 113.268 111.045 2.223 RESID 60 (G): C 174.472 174.472 175.249 -0.777 RESID 60 (G): CA 44.892 44.892 47.281 -2.389 RESID 60 (G): H 8.192 8.192 7.491 0.701 RESID 61 (G): N 108.982 108.982 108.539 0.443 RESID 61 (G): C 173.931 173.931 175.402 -1.471 RESID 61 (G): CA 44.891 44.891 45.953 -1.062 RESID 61 (G): H 8.208 8.208 8.363 -0.155 RESID 62 (H): N 119.366 119.366 123.031 -3.665 RESID 62 (H): CA 55.375 55.375 55.957 -0.582 RESID 62 (H): CB 28.338 28.338 28.100 0.238 RESID 62 (H): H 8.250 8.250 7.751 0.499 RESID 63 (Q): N 120.109 120.109 125.017 -4.908 RESID 63 (Q): C 178.616 178.616 177.015 1.601 RESID 63 (Q): CA 60.120 60.120 59.285 0.835 RESID 63 (Q): CB 27.520 27.520 28.734 -1.214 RESID 63 (Q): H 8.314 8.314 8.015 0.299 RESID 64 (A): N 122.074 122.074 122.798 -0.724 RESID 64 (A): C 180.645 180.645 179.427 1.218 RESID 64 (A): CA 54.781 54.781 54.532 0.249 RESID 64 (A): CB 16.830 16.830 17.920 -1.090 RESID 64 (A): H 8.641 8.641 8.474 0.167 RESID 65 (A): N 122.037 122.037 122.027 0.010 RESID 65 (A): C 179.165 179.165 179.471 -0.306 RESID 65 (A): CA 54.300 54.300 54.749 -0.449 RESID 65 (A): CB 17.403 17.403 18.496 -1.093 RESID 65 (A): H 7.947 7.947 8.289 -0.342 RESID 66 (M): N 115.905 115.905 118.784 -2.879 RESID 66 (M): C 179.427 179.427 178.431 0.996 RESID 66 (M): CA 56.210 56.210 58.185 -1.975 RESID 66 (M): CB 29.680 29.680 31.955 -2.275 RESID 66 (M): H 8.328 8.328 8.504 -0.176 RESID 67 (Q): N 120.620 120.620 118.333 2.287 RESID 67 (Q): C 178.381 178.381 178.656 -0.275 RESID 67 (Q): CA 58.494 58.494 59.113 -0.619 RESID 67 (Q): CB 26.902 26.902 28.674 -1.772 RESID 67 (Q): H 8.177 8.177 8.269 -0.092 RESID 68 (M): N 119.708 119.708 119.324 0.384 RESID 68 (M): C 179.669 179.669 178.717 0.952 RESID 68 (M): CA 58.422 58.422 59.414 -0.992 RESID 68 (M): CB 31.717 31.717 32.532 -0.815 RESID 68 (M): H 7.565 7.565 7.729 -0.164 RESID 69 (L): N 123.233 123.233 119.855 3.378 RESID 69 (L): C 178.454 178.454 178.805 -0.351 RESID 69 (L): CA 58.509 58.509 57.976 0.533 RESID 69 (L): CB 40.712 40.712 41.241 -0.529 RESID 69 (L): H 8.292 8.292 8.393 -0.101 RESID 70 (K): N 119.545 119.545 120.114 -0.569 RESID 70 (K): C 178.891 178.891 178.681 0.210 RESID 70 (K): CA 59.369 59.369 59.980 -0.611 RESID 70 (K): CB 30.800 30.800 32.297 -1.497 RESID 70 (K): H 8.309 8.309 8.309 0.000 RESID 71 (E): N 119.052 119.052 117.649 1.403 RESID 71 (E): C 179.463 179.463 179.435 0.028 RESID 71 (E): CA 59.085 59.085 59.173 -0.088 RESID 71 (E): CB 28.395 28.395 29.170 -0.775 RESID 71 (E): H 8.167 8.167 7.955 0.212 RESID 72 (T): N 117.959 117.959 117.608 0.351 RESID 72 (T): C 175.916 175.916 176.767 -0.851 RESID 72 (T): CA 66.929 66.929 67.114 -0.185 RESID 72 (T): CB 68.245 68.245 68.671 -0.426 RESID 72 (T): H 7.798 7.798 7.759 0.039 RESID 73 (I): N 122.304 122.304 121.996 0.308 RESID 73 (I): C 176.862 176.862 177.804 -0.942 RESID 73 (I): CA 65.578 65.578 66.141 -0.562 RESID 73 (I): CB 37.005 37.005 37.830 -0.825 RESID 73 (I): H 8.264 8.264 8.712 -0.448 RESID 74 (N): N 116.969 116.969 117.717 -0.748 RESID 74 (N): C 178.642 178.642 177.560 1.082 RESID 74 (N): CA 55.608 55.608 56.103 -0.495 RESID 74 (N): CB 36.993 36.993 37.683 -0.690 RESID 74 (N): H 8.168 8.168 8.646 -0.478 RESID 75 (E): N 122.119 122.119 120.623 1.496 RESID 75 (E): C 179.549 179.549 178.688 0.861 RESID 75 (E): CA 58.922 58.922 59.460 -0.538 RESID 75 (E): CB 28.408 28.408 29.628 -1.220 RESID 75 (E): H 7.917 7.917 7.880 0.037 RESID 76 (E): N 120.864 120.864 119.627 1.237 RESID 76 (E): C 179.419 179.419 178.331 1.088 RESID 76 (E): CA 57.666 57.666 58.343 -0.677 RESID 76 (E): CB 26.090 26.090 28.562 -2.472 RESID 76 (E): H 8.093 8.093 8.142 -0.049 RESID 77 (A): N 124.313 124.313 121.201 3.112 RESID 77 (A): C 178.886 178.886 179.174 -0.288 RESID 77 (A): CA 54.409 54.409 55.117 -0.708 RESID 77 (A): CB 16.646 16.646 18.235 -1.589 RESID 77 (A): H 8.252 8.252 7.989 0.263 RESID 78 (A): N 119.677 119.677 120.607 -0.930 RESID 78 (A): C 181.363 181.363 179.400 1.963 RESID 78 (A): CA 54.216 54.216 54.717 -0.501 RESID 78 (A): CB 16.780 16.780 18.287 -1.507 RESID 78 (A): H 7.448 7.448 7.715 -0.267 RESID 79 (E): N 121.439 121.439 119.783 1.656 RESID 79 (E): C 178.435 178.435 178.050 0.385 RESID 79 (E): CA 58.108 58.108 58.532 -0.424 RESID 79 (E): CB 28.086 28.086 29.402 -1.316 RESID 79 (E): H 7.703 7.703 7.655 0.048 RESID 80 (W): N 121.542 121.542 121.784 -0.242 RESID 80 (W): C 179.638 179.638 177.953 1.685 RESID 80 (W): CA 61.332 61.332 61.018 0.314 RESID 80 (W): CB 28.839 28.839 29.537 -0.698 RESID 80 (W): H 8.403 8.403 8.679 -0.276 RESID 81 (D): N 120.032 120.032 118.396 1.636 RESID 81 (D): C 178.560 178.560 178.511 0.049 RESID 81 (D): CA 57.136 57.136 57.260 -0.124 RESID 81 (D): CB 38.998 38.998 39.910 -0.912 RESID 81 (D): H 8.160 8.160 8.110 0.050 RESID 82 (R): N 121.010 121.010 119.237 1.773 RESID 82 (R): C 178.218 178.218 178.290 -0.072 RESID 82 (R): CA 58.773 58.773 58.610 0.163 RESID 82 (R): CB 29.634 29.634 30.408 -0.774 RESID 82 (R): H 7.773 7.773 7.310 0.463 RESID 83 (L): N 117.073 117.073 117.458 -0.385 RESID 83 (L): C 176.303 176.303 176.141 0.162 RESID 83 (L): CA 54.728 54.728 55.627 -0.899 RESID 83 (L): CB 41.595 41.595 42.751 -1.156 RESID 83 (L): H 7.524 7.524 7.685 -0.161 RESID 84 (H): N 117.332 117.332 116.187 1.145 RESID 84 (H): CA 52.667 52.667 52.732 -0.065 RESID 84 (H): CB 26.492 26.492 28.425 -1.933 RESID 84 (H): H 7.605 7.605 7.884 -0.279 RESID 85 (P): C 177.121 177.121 176.172 0.949 RESID 85 (P): CA 62.693 62.693 62.527 0.166 RESID 85 (P): CB 30.970 30.970 32.282 -1.312 RESID 86 (V): N 121.026 121.026 121.721 -0.695 RESID 86 (V): C 176.285 176.285 176.098 0.187 RESID 86 (V): CA 61.702 61.702 63.397 -1.695 RESID 86 (V): CB 31.980 31.980 31.855 0.126 RESID 86 (V): H 8.128 8.128 8.206 -0.078 RESID 87 (H): N 125.331 125.331 125.305 0.026 RESID 87 (H): CA 55.413 55.413 55.145 0.268 RESID 87 (H): CB 29.192 29.192 30.765 -1.573 RESID 87 (H): H 8.764 8.764 8.467 0.297 RESID 88 (A): N 127.669 127.669 127.286 0.383 RESID 88 (A): C 177.486 177.486 177.642 -0.156 RESID 88 (A): CA 51.838 51.838 52.744 -0.906 RESID 88 (A): CB 18.382 18.382 19.085 -0.703 RESID 88 (A): H 8.390 8.390 8.552 -0.162 RESID 89 (G): N 109.329 109.329 108.789 0.540 RESID 89 (G): C 171.236 171.236 172.940 -1.704 RESID 89 (G): CA 43.948 43.948 44.102 -0.154 RESID 89 (G): H 7.941 7.941 8.187 -0.246 RESID 90 (P): C 176.958 176.958 176.272 0.686 RESID 90 (P): CA 62.511 62.511 62.989 -0.478 RESID 90 (P): CB 31.228 31.228 32.580 -1.352 RESID 91 (I): N 122.182 122.182 117.680 4.502 RESID 91 (I): C 175.783 175.783 175.495 0.288 RESID 91 (I): CA 59.715 59.715 60.441 -0.726 RESID 91 (I): CB 37.690 37.690 38.808 -1.118 RESID 91 (I): H 8.241 8.241 8.045 0.196 RESID 92 (A): N 130.752 130.752 129.859 0.893 RESID 92 (A): C 175.049 175.049 177.297 -2.248 RESID 92 (A): CA 50.053 50.053 50.611 -0.558 RESID 92 (A): CB 17.025 17.025 18.264 -1.239 RESID 92 (A): H 8.263 8.263 8.456 -0.193 RESID 93 (P): C 178.175 178.175 177.107 1.068 RESID 93 (P): CA 63.531 63.531 64.489 -0.958 RESID 93 (P): CB 30.598 30.598 31.851 -1.253 RESID 94 (G): N 112.274 112.274 103.970 8.304 RESID 94 (G): C 174.269 174.269 173.817 0.452 RESID 94 (G): CA 44.950 44.950 44.852 0.098 RESID 94 (G): H 8.613 8.613 8.068 0.545 RESID 95 (Q): N 120.049 120.049 118.934 1.115 RESID 95 (Q): C 175.195 175.195 175.325 -0.130 RESID 95 (Q): CA 54.181 54.181 54.665 -0.484 RESID 95 (Q): CB 28.964 28.964 30.904 -1.940 RESID 95 (Q): H 7.788 7.788 7.810 -0.022 RESID 96 (M): N 121.542 121.542 119.164 2.378 RESID 96 (M): C 176.075 176.075 175.987 0.088 RESID 96 (M): CA 54.302 54.302 54.005 0.297 RESID 96 (M): CB 33.487 33.487 33.911 -0.424 RESID 96 (M): H 8.414 8.414 8.290 0.124 RESID 97 (R): N 123.895 123.895 124.674 -0.779 RESID 97 (R): C 174.886 174.886 176.109 -1.223 RESID 97 (R): CA 54.851 54.851 56.395 -1.544 RESID 97 (R): CB 29.102 29.102 31.304 -2.202 RESID 97 (R): H 8.668 8.668 8.575 0.093 RESID 98 (E): N 123.454 123.454 125.797 -2.343 RESID 98 (E): C 174.698 174.698 175.427 -0.729 RESID 98 (E): CA 53.934 53.934 55.039 -1.105 RESID 98 (E): CB 28.870 28.870 29.834 -0.964 RESID 98 (E): H 8.640 8.640 8.750 -0.110 RESID 99 (P): C 177.310 177.310 176.736 0.574 RESID 99 (P): CA 62.255 62.255 62.000 0.255 RESID 100 (R): N 122.249 122.249 120.887 1.362 RESID 100 (R): C 178.541 178.541 178.482 0.059 RESID 100 (R): CA 52.791 52.791 55.586 -2.795 RESID 100 (R): CB 29.651 29.651 32.181 -2.530 RESID 100 (R): H 9.705 9.705 8.480 1.225 RESID 101 (G): N 117.171 117.171 108.619 8.552 RESID 101 (G): C 176.082 176.082 176.091 -0.009 RESID 101 (G): CA 47.978 47.978 47.557 0.421 RESID 101 (G): H 11.576 11.576 9.224 2.352 RESID 102 (S): N 115.107 115.107 115.695 -0.588 RESID 102 (S): C 176.928 176.928 176.234 0.694 RESID 102 (S): CA 60.505 60.505 61.005 -0.500 RESID 102 (S): CB 61.273 61.273 62.404 -1.131 RESID 102 (S): H 9.200 9.200 8.604 0.596 RESID 103 (D): N 123.327 123.327 122.993 0.334 RESID 103 (D): C 179.792 179.792 177.904 1.888 RESID 103 (D): CA 56.436 56.436 57.117 -0.681 RESID 103 (D): CB 40.660 40.660 40.523 0.137 RESID 103 (D): H 7.313 7.313 7.371 -0.058 RESID 104 (I): N 126.089 126.089 118.863 7.226 RESID 104 (I): C 172.708 172.708 176.380 -3.672 RESID 104 (I): CA 65.268 65.268 64.135 1.133 RESID 104 (I): CB 35.733 35.733 37.317 -1.584 RESID 104 (I): H 7.376 7.376 7.414 -0.038 RESID 105 (A): N 112.574 112.574 118.029 -5.455 RESID 105 (A): C 177.245 177.245 177.577 -0.332 RESID 105 (A): CA 50.158 50.158 51.611 -1.453 RESID 105 (A): CB 17.583 17.583 19.137 -1.554 RESID 105 (A): H 6.905 6.905 7.483 -0.578 RESID 106 (G): N 102.545 102.545 106.817 -4.272 RESID 106 (G): C 173.806 173.806 175.556 -1.750 RESID 106 (G): CA 44.935 44.935 45.729 -0.794 RESID 106 (G): H 6.901 6.901 7.231 -0.331 RESID 107 (T): N 113.545 113.545 115.025 -1.480 RESID 107 (T): C 176.994 176.994 175.660 1.334 RESID 107 (T): CA 63.491 63.491 65.017 -1.526 RESID 107 (T): CB 68.163 68.163 68.940 -0.777 RESID 107 (T): H 8.167 8.167 7.941 0.226 RESID 108 (T): N 106.587 106.587 112.475 -5.888 RESID 108 (T): C 173.286 173.286 173.659 -0.373 RESID 108 (T): CA 60.644 60.644 61.313 -0.669 RESID 108 (T): CB 68.841 68.841 69.593 -0.752 RESID 108 (T): H 7.078 7.078 7.572 -0.494 RESID 109 (S): N 112.545 112.545 116.401 -3.856 RESID 109 (S): C 174.072 174.072 173.791 0.281 RESID 109 (S): CA 53.759 53.759 56.701 -2.942 RESID 109 (S): CB 65.925 65.925 65.823 0.102 RESID 109 (S): H 7.063 7.063 7.633 -0.570 RESID 110 (T): N 113.000 113.000 112.520 0.480 RESID 110 (T): C 175.876 175.876 175.489 0.387 RESID 110 (T): CA 59.109 59.109 60.466 -1.357 RESID 110 (T): CB 70.769 70.769 70.312 0.457 RESID 110 (T): H 8.787 8.787 8.216 0.571 RESID 111 (L): N 122.955 122.955 124.267 -1.312 RESID 111 (L): C 178.190 178.190 178.396 -0.206 RESID 111 (L): CA 57.509 57.509 58.037 -0.528 RESID 111 (L): CB 39.984 39.984 41.079 -1.095 RESID 111 (L): H 8.744 8.744 8.637 0.107 RESID 112 (Q): N 116.038 116.038 117.033 -0.995 RESID 112 (Q): C 179.694 179.694 178.505 1.189 RESID 112 (Q): CA 59.104 59.104 59.451 -0.347 RESID 112 (Q): CB 26.831 26.831 27.701 -0.871 RESID 112 (Q): H 8.087 8.087 8.615 -0.528 RESID 113 (E): N 121.141 121.141 119.274 1.867 RESID 113 (E): C 177.739 177.739 179.113 -1.374 RESID 113 (E): CA 58.363 58.363 58.934 -0.572 RESID 113 (E): CB 28.268 28.268 28.960 -0.692 RESID 113 (E): H 7.597 7.597 7.658 -0.061 RESID 114 (Q): N 118.191 118.191 119.566 -1.375 RESID 114 (Q): C 178.242 178.242 178.776 -0.534 RESID 114 (Q): CA 59.584 59.584 59.389 0.195 RESID 114 (Q): CB 26.944 26.944 28.909 -1.965 RESID 114 (Q): H 7.939 7.939 8.202 -0.263 RESID 115 (I): N 118.450 118.450 119.981 -1.531 RESID 115 (I): C 179.560 179.560 178.187 1.373 RESID 115 (I): CA 65.128 65.128 64.942 0.186 RESID 115 (I): CB 37.374 37.374 37.682 -0.308 RESID 115 (I): H 8.568 8.568 8.645 -0.077 RESID 116 (G): N 111.333 111.333 108.097 3.236 RESID 116 (G): C 176.068 176.068 176.375 -0.307 RESID 116 (G): CA 46.753 46.753 46.897 -0.144 RESID 116 (G): H 8.096 8.096 8.184 -0.088 RESID 117 (W): N 121.898 121.898 122.566 -0.668 RESID 117 (W): C 178.922 178.922 178.308 0.614 RESID 117 (W): CA 61.621 61.621 59.129 2.492 RESID 117 (W): CB 26.857 26.857 29.428 -2.571 RESID 117 (W): H 8.209 8.209 7.924 0.285 RESID 118 (M): N 116.542 116.542 118.234 -1.692 RESID 118 (M): C 177.388 177.388 177.270 0.118 RESID 118 (M): CA 59.236 59.236 58.545 0.691 RESID 118 (M): CB 33.926 33.926 32.306 1.620 RESID 118 (M): H 8.444 8.444 8.403 0.041 RESID 119 (T): N 105.059 105.059 108.420 -3.361 RESID 119 (T): C 173.698 173.698 174.600 -0.902 RESID 119 (T): CA 60.733 60.733 61.671 -0.938 RESID 119 (T): CB 69.513 69.513 69.443 0.070 RESID 119 (T): H 7.846 7.846 7.808 0.038 RESID 120 (H): N 123.771 123.771 123.757 0.014 RESID 120 (H): CA 56.833 56.833 57.019 -0.186 RESID 120 (H): CB 28.064 28.064 30.977 -2.913 RESID 120 (H): H 7.164 7.164 7.759 -0.595 RESID 121 (N): N 119.903 119.903 119.554 0.349 RESID 121 (N): C 172.676 172.676 173.402 -0.726 RESID 121 (N): CA 48.856 48.856 50.257 -1.401 RESID 121 (N): CB 39.097 39.097 37.879 1.218 RESID 121 (N): H 7.343 7.343 7.482 -0.139 RESID 123 (P): C 177.534 177.534 176.365 1.169 RESID 123 (P): CA 63.741 63.741 62.853 0.888 RESID 123 (P): CB 31.775 31.775 32.170 -0.395 RESID 124 (I): N 122.849 122.849 122.016 0.833 RESID 124 (I): C 176.283 176.283 174.825 1.458 RESID 124 (I): CA 58.730 58.730 57.217 1.513 RESID 124 (I): CB 37.233 37.233 37.940 -0.707 RESID 124 (I): H 8.169 8.169 8.653 -0.484 RESID 125 (P): C 176.868 176.868 177.130 -0.262 RESID 125 (P): CA 62.385 62.385 62.101 0.284 RESID 125 (P): CB 27.782 27.782 29.978 -2.196 RESID 126 (V): N 116.294 116.294 118.662 -2.368 RESID 126 (V): C 176.590 176.590 177.185 -0.595 RESID 126 (V): CA 65.363 65.363 65.704 -0.341 RESID 126 (V): CB 29.835 29.835 30.439 -0.604 RESID 126 (V): H 8.970 8.970 8.119 0.851 RESID 127 (G): N 106.447 106.447 108.706 -2.259 RESID 127 (G): C 174.703 174.703 175.884 -1.181 RESID 127 (G): CA 46.749 46.749 47.316 -0.567 RESID 127 (G): H 7.652 7.652 8.635 -0.983 RESID 128 (E): N 121.623 121.623 121.895 -0.272 RESID 128 (E): C 179.564 179.564 179.065 0.499 RESID 128 (E): CA 57.803 57.803 58.815 -1.012 RESID 128 (E): CB 28.431 28.431 29.076 -0.645 RESID 128 (E): H 7.487 7.487 7.547 -0.060 RESID 129 (I): N 121.512 121.512 120.424 1.088 RESID 129 (I): C 176.160 176.160 177.332 -1.172 RESID 129 (I): CA 64.812 64.812 65.077 -0.265 RESID 129 (I): CB 37.048 37.048 37.678 -0.630 RESID 129 (I): H 7.989 7.989 8.062 -0.073 RESID 130 (Y): N 117.173 117.173 119.400 -2.227 RESID 130 (Y): C 178.253 178.253 177.007 1.246 RESID 130 (Y): CA 55.781 55.781 59.676 -3.895 RESID 130 (Y): CB 35.821 35.821 37.669 -1.848 RESID 130 (Y): H 7.165 7.165 7.598 -0.433 RESID 131 (K): N 116.783 116.783 119.468 -2.685 RESID 131 (K): C 177.704 177.704 178.609 -0.905 RESID 131 (K): CA 59.987 59.987 59.741 0.246 RESID 131 (K): CB 31.065 31.065 32.117 -1.052 RESID 131 (K): H 7.893 7.893 7.782 0.111 RESID 132 (R): N 118.109 118.109 119.770 -1.661 RESID 132 (R): C 179.163 179.163 178.384 0.779 RESID 132 (R): CA 59.443 59.443 59.974 -0.531 RESID 132 (R): CB 28.311 28.311 30.204 -1.893 RESID 132 (R): H 7.444 7.444 7.893 -0.449 RESID 133 (W): N 122.208 122.208 118.474 3.734 RESID 133 (W): C 178.412 178.412 178.991 -0.579 RESID 133 (W): CA 57.982 57.982 58.535 -0.553 RESID 133 (W): CB 28.473 28.473 28.451 0.022 RESID 133 (W): H 7.848 7.848 7.672 0.176 RESID 134 (I): N 119.377 119.377 120.176 -0.799 RESID 134 (I): C 178.229 178.229 178.310 -0.081 RESID 134 (I): CA 64.967 64.967 65.757 -0.790 RESID 134 (I): CB 36.899 36.899 37.479 -0.580 RESID 134 (I): H 8.366 8.366 7.887 0.479 RESID 135 (I): N 121.583 121.583 120.055 1.528 RESID 135 (I): C 178.458 178.458 178.097 0.361 RESID 135 (I): CA 65.759 65.759 65.432 0.327 RESID 135 (I): CB 36.560 36.560 37.659 -1.099 RESID 135 (I): H 8.721 8.721 8.177 0.544 RESID 136 (L): N 122.910 122.910 121.605 1.305 RESID 136 (L): C 180.667 180.667 179.119 1.548 RESID 136 (L): CA 58.390 58.390 57.596 0.794 RESID 136 (L): CB 40.278 40.278 40.638 -0.360 RESID 136 (L): H 8.195 8.195 8.276 -0.081 RESID 137 (G): N 108.295 108.295 106.923 1.372 RESID 137 (G): C 175.559 175.559 176.366 -0.807 RESID 137 (G): CA 47.061 47.061 47.175 -0.114 RESID 137 (G): H 8.105 8.105 8.032 0.073 RESID 138 (L): N 123.082 123.082 122.329 0.753 RESID 138 (L): C 178.850 178.850 178.895 -0.045 RESID 138 (L): CA 57.568 57.568 57.936 -0.368 RESID 138 (L): CB 40.986 40.986 41.643 -0.657 RESID 138 (L): H 9.333 9.333 8.321 1.012 RESID 139 (N): N 117.938 117.938 117.783 0.155 RESID 139 (N): C 177.742 177.742 177.442 0.300 RESID 139 (N): CA 56.583 56.583 57.041 -0.458 RESID 139 (N): CB 38.574 38.574 38.164 0.410 RESID 139 (N): H 8.607 8.607 8.378 0.229 RESID 140 (K): N 119.634 119.634 120.922 -1.288 RESID 140 (K): C 178.941 178.941 178.537 0.404 RESID 140 (K): CA 59.532 59.532 59.416 0.116 RESID 140 (K): CB 31.590 31.590 32.362 -0.772 RESID 140 (K): H 7.489 7.489 7.549 -0.060 RESID 141 (I): N 120.495 120.495 119.548 0.947 RESID 141 (I): C 178.242 178.242 178.292 -0.050 RESID 141 (I): CA 64.715 64.715 65.225 -0.511 RESID 141 (I): CB 37.361 37.361 38.197 -0.836 RESID 141 (I): H 7.820 7.820 7.920 -0.100 RESID 142 (V): N 118.963 118.963 118.885 0.078 RESID 142 (V): C 178.837 178.837 177.851 0.986 RESID 142 (V): CA 65.102 65.102 65.883 -0.781 RESID 142 (V): CB 30.802 30.802 31.319 -0.517 RESID 142 (V): H 8.420 8.420 8.307 0.113 RESID 143 (R): N 118.110 118.110 118.787 -0.677 RESID 143 (R): C 177.905 177.905 178.668 -0.763 RESID 143 (R): CA 58.020 58.020 58.139 -0.119 RESID 143 (R): CB 29.103 29.103 29.290 -0.186 RESID 143 (R): H 7.513 7.513 8.110 -0.597 RESID 144 (M): N 118.063 118.063 116.580 1.483 RESID 144 (M): CA 57.002 57.002 56.700 0.302 RESID 144 (M): CB 31.937 31.937 32.398 -0.461 RESID 144 (M): H 7.708 7.708 7.790 -0.082 RESID 150 (I): C 175.950 175.950 177.714 -1.764 RESID 150 (I): CA 54.937 54.937 61.670 -6.733 RESID 151 (L): N 121.739 121.739 118.000 3.739 RESID 151 (L): C 179.081 179.081 176.848 2.233 RESID 151 (L): CA 57.887 57.887 57.523 0.364 RESID 151 (L): CB 40.276 40.276 41.361 -1.085 RESID 151 (L): H 8.088 8.088 7.870 0.218 RESID 152 (D): N 116.919 116.919 117.770 -0.851 RESID 152 (D): CA 54.733 54.733 53.285 1.448 RESID 152 (D): CB 37.577 37.577 41.020 -3.443 RESID 152 (D): H 8.280 8.280 8.307 -0.027 RESID 154 (R): C 175.767 175.767 175.666 0.101 RESID 154 (R): CA 53.765 53.765 54.416 -0.651 RESID 154 (R): CB 31.828 31.828 33.472 -1.644 RESID 155 (Q): N 127.597 127.597 126.454 1.143 RESID 155 (Q): C 177.138 177.138 175.148 1.990 RESID 155 (Q): CA 55.402 55.402 55.919 -0.517 RESID 155 (Q): CB 26.369 26.369 29.576 -3.207 RESID 155 (Q): H 7.702 7.702 7.701 0.001 RESID 156 (G): N 116.971 116.971 112.721 4.250 RESID 156 (G): C 173.487 173.487 175.040 -1.553 RESID 156 (G): CA 44.620 44.620 43.038 1.582 RESID 156 (G): H 9.766 9.766 8.486 1.280 RESID 157 (P): C 177.024 177.024 177.214 -0.190 RESID 157 (P): CA 65.236 65.236 64.656 0.580 RESID 158 (K): N 115.398 115.398 115.495 -0.097 RESID 158 (K): C 175.647 175.647 175.724 -0.077 RESID 158 (K): CA 53.552 53.552 55.064 -1.512 RESID 158 (K): CB 31.288 31.288 32.798 -1.510 RESID 158 (K): H 8.449 8.449 7.951 0.498 RESID 159 (E): N 126.015 126.015 122.082 3.933 RESID 159 (E): C 174.613 174.613 174.895 -0.282 RESID 159 (E): CA 53.094 53.094 53.508 -0.414 RESID 159 (E): CB 30.960 30.960 30.207 0.753 RESID 159 (E): H 6.965 6.965 7.570 -0.605 RESID 160 (P): C 177.549 177.549 177.079 0.470 RESID 160 (P): CA 62.981 62.981 63.162 -0.181 RESID 160 (P): CB 31.569 31.569 32.134 -0.565 RESID 161 (F): N 128.330 128.330 124.717 3.613 RESID 161 (F): C 176.802 176.802 177.046 -0.244 RESID 161 (F): CA 62.509 62.509 61.936 0.573 RESID 161 (F): CB 38.425 38.425 39.748 -1.323 RESID 161 (F): H 9.365 9.365 9.158 0.207 RESID 162 (R): N 115.935 115.935 117.775 -1.840 RESID 162 (R): C 177.306 177.306 177.727 -0.421 RESID 162 (R): CA 59.309 59.309 59.212 0.096 RESID 162 (R): CB 28.973 28.973 29.029 -0.056 RESID 162 (R): H 8.955 8.955 8.499 0.456 RESID 163 (D): N 119.341 119.341 120.853 -1.512 RESID 163 (D): C 178.200 178.200 178.040 0.160 RESID 163 (D): CA 56.673 56.673 56.967 -0.294 RESID 163 (D): CB 39.404 39.404 40.548 -1.144 RESID 163 (D): H 6.915 6.915 7.773 -0.858 RESID 164 (Y): N 124.517 124.517 122.144 2.373 RESID 164 (Y): C 176.010 176.010 176.874 -0.864 RESID 164 (Y): CA 59.022 59.022 61.185 -2.163 RESID 164 (Y): CB 37.334 37.334 37.998 -0.664 RESID 164 (Y): H 7.449 7.449 7.612 -0.163 RESID 165 (V): N 120.308 120.308 118.923 1.385 RESID 165 (V): C 177.809 177.809 177.698 0.111 RESID 165 (V): CA 66.119 66.119 66.755 -0.636 RESID 165 (V): CB 30.516 30.516 31.060 -0.544 RESID 165 (V): H 8.233 8.233 7.944 0.289 RESID 166 (D): N 118.556 118.556 119.163 -0.607 RESID 166 (D): C 178.967 178.967 178.604 0.363 RESID 166 (D): CA 57.397 57.397 57.392 0.005 RESID 166 (D): CB 40.402 40.402 40.596 -0.194 RESID 166 (D): H 7.477 7.477 7.742 -0.265 RESID 167 (R): N 119.305 119.305 119.219 0.086 RESID 167 (R): C 179.130 179.130 178.780 0.350 RESID 167 (R): CA 59.632 59.632 59.312 0.320 RESID 167 (R): CB 29.301 29.301 30.207 -0.906 RESID 167 (R): H 7.763 7.763 7.838 -0.075 RESID 168 (F): N 124.615 124.615 121.728 2.887 RESID 168 (F): CA 61.879 61.879 61.611 0.268 RESID 168 (F): H 8.964 8.964 8.625 0.339 RESID 193 (N): C 175.073 175.073 173.883 1.190 RESID 193 (N): CA 52.412 52.412 52.178 0.234 RESID 193 (N): CB 37.527 37.527 39.613 -2.086 RESID 194 (A): N 124.930 124.930 122.246 2.684 RESID 194 (A): C 175.707 175.707 176.015 -0.308 RESID 194 (A): CA 51.299 51.299 52.076 -0.777 RESID 194 (A): CB 17.885 17.885 19.675 -1.790 RESID 194 (A): H 7.170 7.170 7.401 -0.231 RESID 195 (N): N 119.594 119.594 117.716 1.878 RESID 195 (N): C 172.979 172.979 175.324 -2.345 RESID 195 (N): CA 50.967 50.967 52.052 -1.085 RESID 195 (N): CB 34.808 34.808 37.772 -2.964 RESID 195 (N): H 8.983 8.983 8.246 0.737 RESID 196 (P): C 178.957 178.957 178.176 0.781 RESID 196 (P): CA 66.313 66.313 66.054 0.259 RESID 196 (P): CB 31.188 31.188 31.794 -0.606 RESID 197 (D): N 115.874 115.874 116.736 -0.862 RESID 197 (D): C 179.114 179.114 178.046 1.068 RESID 197 (D): CA 56.882 56.882 56.332 0.550 RESID 197 (D): CB 40.320 40.320 40.692 -0.372 RESID 197 (D): H 7.625 7.625 9.099 -1.474 RESID 198 (C): N 116.924 116.924 119.553 -2.629 RESID 198 (C): C 176.465 176.465 176.028 0.437 RESID 198 (C): CA 63.169 63.169 61.527 1.642 RESID 198 (C): CB 27.167 27.167 27.949 -0.782 RESID 198 (C): H 8.464 8.464 8.024 0.440 RESID 199 (K): N 122.133 122.133 121.213 0.920 RESID 199 (K): C 178.115 178.115 178.353 -0.238 RESID 199 (K): CA 60.964 60.964 60.235 0.729 RESID 199 (K): CB 31.361 31.361 32.363 -1.002 RESID 199 (K): H 9.412 9.412 8.571 0.841 RESID 200 (T): N 113.262 113.262 112.907 0.355 RESID 200 (T): C 176.415 176.415 176.538 -0.123 RESID 200 (T): CA 66.219 66.219 65.350 0.869 RESID 200 (T): CB 68.297 68.297 68.142 0.155 RESID 200 (T): H 7.494 7.494 7.705 -0.211 RESID 201 (I): N 122.732 122.732 120.996 1.736 RESID 201 (I): C 178.415 178.415 178.118 0.297 RESID 201 (I): CA 63.967 63.967 64.199 -0.232 RESID 201 (I): CB 37.242 37.242 37.790 -0.548 RESID 201 (I): H 6.728 6.728 7.057 -0.329 RESID 202 (L): N 119.251 119.251 120.398 -1.147 RESID 202 (L): C 180.658 180.658 179.065 1.593 RESID 202 (L): CA 57.064 57.064 57.696 -0.632 RESID 202 (L): CB 40.987 40.987 41.459 -0.472 RESID 202 (L): H 8.385 8.385 8.475 -0.090 RESID 203 (K): N 119.240 119.240 119.359 -0.119 RESID 203 (K): C 178.347 178.347 176.953 1.394 RESID 203 (K): CA 58.297 58.297 57.341 0.956 RESID 203 (K): CB 30.704 30.704 32.147 -1.443 RESID 203 (K): H 8.395 8.395 8.448 -0.053 RESID 204 (A): N 120.584 120.584 120.995 -0.411 RESID 204 (A): C 178.811 178.811 177.582 1.229 RESID 204 (A): CA 52.939 52.939 51.729 1.210 RESID 204 (A): CB 17.462 17.462 19.221 -1.759 RESID 204 (A): H 7.115 7.115 7.407 -0.292 RESID 205 (L): N 118.684 118.684 120.257 -1.573 RESID 205 (L): C 178.468 178.468 177.476 0.992 RESID 205 (L): CA 55.890 55.890 54.113 1.777 RESID 205 (L): CB 41.404 41.404 42.803 -1.399 RESID 205 (L): H 7.352 7.352 7.185 0.167 RESID 206 (G): N 104.984 104.984 107.511 -2.527 RESID 206 (G): C 171.732 171.732 175.007 -3.275 RESID 206 (G): CA 43.912 43.912 44.321 -0.409 RESID 206 (G): H 7.381 7.381 8.385 -1.004 RESID 207 (P): C 178.227 178.227 177.585 0.642 RESID 207 (P): CA 63.017 63.017 63.920 -0.903 RESID 207 (P): CB 30.945 30.945 32.107 -1.162 RESID 208 (G): N 110.320 110.320 106.921 3.399 RESID 208 (G): C 174.622 174.622 173.568 1.054 RESID 208 (G): CA 44.911 44.911 44.432 0.479 RESID 208 (G): H 8.686 8.686 8.285 0.401 RESID 209 (A): N 123.707 123.707 125.884 -2.177 RESID 209 (A): C 177.737 177.737 177.612 0.125 RESID 209 (A): CA 52.003 52.003 52.210 -0.207 RESID 209 (A): CB 18.744 18.744 19.429 -0.685 RESID 209 (A): H 7.150 7.150 7.892 -0.742 RESID 210 (T): N 113.619 113.619 114.468 -0.849 RESID 210 (T): C 175.876 175.876 176.141 -0.265 RESID 210 (T): CA 60.024 60.024 60.842 -0.818 RESID 210 (T): CB 70.901 70.901 70.311 0.590 RESID 210 (T): H 8.527 8.527 8.079 0.448 RESID 211 (L): N 122.955 122.955 124.126 -1.171 RESID 211 (L): C 179.156 179.156 179.209 -0.053 RESID 211 (L): CA 57.708 57.708 58.594 -0.886 RESID 211 (L): CB 40.105 40.105 41.502 -1.397 RESID 211 (L): H 8.744 8.744 8.717 0.027 RESID 212 (E): N 117.895 117.895 119.265 -1.370 RESID 212 (E): C 179.562 179.562 178.816 0.746 RESID 212 (E): CA 59.890 59.890 59.733 0.158 RESID 212 (E): CB 28.175 28.175 29.255 -1.080 RESID 212 (E): H 8.475 8.475 8.812 -0.337 RESID 213 (E): N 120.952 120.952 119.299 1.653 RESID 213 (E): C 180.145 180.145 179.134 1.011 RESID 213 (E): CA 58.972 58.972 59.274 -0.302 RESID 213 (E): CB 28.702 28.702 29.605 -0.903 RESID 213 (E): H 7.697 7.697 7.584 0.113 RESID 214 (M): N 120.336 120.336 119.085 1.251 RESID 214 (M): C 177.479 177.479 178.443 -0.964 RESID 214 (M): CA 59.799 59.799 59.775 0.024 RESID 214 (M): CB 32.189 32.189 32.704 -0.515 RESID 214 (M): H 8.425 8.425 8.419 0.006 RESID 215 (M): N 117.288 117.288 119.367 -2.079 RESID 215 (M): C 179.727 179.727 178.118 1.609 RESID 215 (M): CA 58.940 58.940 58.827 0.113 RESID 215 (M): CB 31.779 31.779 32.069 -0.290 RESID 215 (M): H 8.724 8.724 8.421 0.303 RESID 216 (T): N 117.071 117.071 115.827 1.244 RESID 216 (T): C 176.723 176.723 177.146 -0.423 RESID 216 (T): CA 66.075 66.075 66.513 -0.438 RESID 216 (T): CB 68.086 68.086 68.452 -0.366 RESID 216 (T): H 8.249 8.249 7.983 0.266 RESID 217 (A): N 123.326 123.326 124.358 -1.032 RESID 217 (A): C 179.598 179.598 178.624 0.974 RESID 217 (A): CA 54.428 54.428 54.523 -0.095 RESID 217 (A): CB 18.026 18.026 18.424 -0.398 RESID 217 (A): H 7.888 7.888 8.121 -0.233 RESID 218 (C): N 111.345 111.345 116.038 -4.693 RESID 218 (C): C 175.569 175.569 174.203 1.366 RESID 218 (C): CA 59.945 59.945 58.398 1.547 RESID 218 (C): CB 27.627 27.627 27.516 0.111 RESID 218 (C): H 7.323 7.323 7.667 -0.344 RESID 219 (Q): N 122.489 122.489 121.854 0.635 RESID 219 (Q): C 176.515 176.515 176.398 0.117 RESID 219 (Q): CA 57.867 57.867 57.410 0.457 RESID 219 (Q): CB 27.685 27.685 28.871 -1.186 RESID 219 (Q): H 7.449 7.449 7.468 -0.019 RESID 220 (G): N 109.961 109.961 113.431 -3.470 RESID 220 (G): C 174.537 174.537 173.803 0.734 RESID 220 (G): CA 44.908 44.908 45.398 -0.490 RESID 220 (G): H 8.537 8.537 8.658 -0.121 N HA C CA CB H RESID 3 (V): 0.659 ----- -0.268 -0.500 -0.947 -0.197 RESID 4 (Q): 0.971 ----- 0.692 -0.059 0.149 -0.209 RESID 5 (N): 3.353 ----- -0.463 -2.635 -1.484 0.060 RESID 6 (L): -4.721 ----- 1.093 0.026 -1.278 -0.534 RESID 7 (Q): -0.765 ----- -0.335 0.072 -0.298 -0.576 RESID 8 (G): 0.762 ----- 0.014 -0.125 ----- 0.463 RESID 9 (Q): 1.083 ----- -0.605 -1.105 -0.425 -0.250 RESID 10 (M): 0.089 ----- 0.331 -0.648 -1.051 -0.177 RESID 11 (V): -2.941 ----- -0.796 -0.645 -1.230 0.006 RESID 12 (H): 2.248 ----- ----- 2.872 1.761 0.988 RESID 13 (Q): 1.422 ----- -0.651 -0.784 0.811 -0.233 RESID 14 (A): -3.350 ----- 0.060 -0.597 -1.541 -0.141 RESID 15 (I): -0.005 ----- -1.975 0.021 -0.329 -0.234 RESID 16 (S): 2.013 ----- -0.149 -1.551 -0.420 0.235 RESID 17 (P): ----- ----- 0.460 -0.617 -0.593 ----- RESID 18 (R): -1.158 ----- 1.287 -0.119 -0.570 -0.628 RESID 19 (T): 3.707 ----- -0.928 -0.115 -0.394 -0.147 RESID 20 (L): -0.878 ----- -0.995 -0.145 -0.899 -0.540 RESID 21 (N): -1.025 ----- 0.155 -0.540 -0.743 0.202 RESID 22 (A): -0.889 ----- ----- -0.688 -0.703 -0.283 RESID 23 (W): ----- ----- -2.015 -2.049 ----- ----- RESID 24 (V): 3.023 ----- 0.676 1.024 -0.332 0.087 RESID 25 (K): -2.956 ----- 0.209 -1.079 -1.714 0.199 RESID 26 (V): ----- ----- -0.548 -1.160 ----- ----- RESID 27 (V): 1.338 ----- 1.513 -0.985 ----- -0.118 RESID 28 (E): 1.360 ----- -0.526 -0.602 -0.415 0.702 RESID 29 (E): -3.232 ----- -0.333 0.210 -0.298 -0.038 RESID 30 (K): -5.025 ----- 1.046 0.736 0.862 -0.044 RESID 31 (A): 0.533 ----- -2.770 -1.626 -1.929 0.531 RESID 32 (F): -2.889 ----- 0.110 1.791 -1.123 -0.769 RESID 33 (S): -3.139 ----- -1.307 0.310 -1.452 -0.457 RESID 34 (P): ----- ----- 0.572 0.635 -0.931 ----- RESID 35 (E): -0.934 ----- -0.929 -0.575 -0.319 0.871 RESID 36 (V): -2.196 ----- -1.225 -1.577 -0.519 0.178 RESID 37 (I): -1.114 ----- 0.332 0.919 -0.890 -0.162 RESID 38 (P): ----- ----- 1.149 -0.926 -1.872 ----- RESID 39 (M): -0.680 ----- -0.977 0.045 -0.603 -0.552 RESID 40 (F): -0.021 ----- 1.725 0.161 -1.206 -0.110 RESID 41 (S): -0.878 ----- 0.050 0.931 ----- 0.211 RESID 42 (A): -1.979 ----- 0.056 -0.134 -1.494 0.123 RESID 43 (L): ----- ----- -1.036 -0.910 ----- ----- RESID 44 (S): -0.401 ----- 0.350 -0.578 -0.602 -0.299 RESID 45 (E): 2.570 ----- 0.868 -0.311 -0.886 -0.106 RESID 46 (G): 4.408 ----- 0.171 0.291 ----- 0.431 RESID 47 (A): -4.540 ----- 1.148 0.697 -0.083 -0.065 RESID 48 (T): -6.565 ----- 0.108 -1.059 0.373 0.646 RESID 49 (P): ----- ----- -1.655 0.476 -1.885 ----- RESID 50 (Q): -0.848 ----- 1.045 0.544 -0.230 0.325 RESID 51 (D): 0.308 ----- -0.750 0.029 0.175 0.301 RESID 52 (L): 0.214 ----- -0.158 -0.347 -2.367 -0.296 RESID 53 (N): 0.731 ----- 0.293 -0.019 -1.258 0.209 RESID 54 (T): 1.677 ----- 0.415 0.062 -1.014 0.285 RESID 55 (M): 0.377 ----- 0.115 1.980 0.220 -0.117 RESID 56 (L): -0.227 ----- -0.333 -0.269 -1.272 0.442 RESID 57 (N): -1.660 ----- -1.057 -1.302 -0.947 -0.253 RESID 58 (T): -2.684 ----- -0.772 -1.310 -0.160 -0.257 RESID 59 (V): 4.490 ----- -0.751 1.994 -1.028 -0.252 RESID 60 (G): 2.223 ----- -0.777 -2.389 ----- 0.701 RESID 61 (G): 0.443 ----- -1.471 -1.062 ----- -0.155 RESID 62 (H): -3.665 ----- ----- -0.582 0.238 0.499 RESID 63 (Q): -4.908 ----- 1.601 0.835 -1.214 0.299 RESID 64 (A): -0.724 ----- 1.218 0.249 -1.090 0.167 RESID 65 (A): 0.010 ----- -0.306 -0.449 -1.093 -0.342 RESID 66 (M): -2.879 ----- 0.996 -1.975 -2.275 -0.176 RESID 67 (Q): 2.287 ----- -0.275 -0.619 -1.772 -0.092 RESID 68 (M): 0.384 ----- 0.952 -0.992 -0.815 -0.164 RESID 69 (L): 3.378 ----- -0.351 0.533 -0.529 -0.101 RESID 70 (K): -0.569 ----- 0.210 -0.611 -1.497 0.000 RESID 71 (E): 1.403 ----- 0.028 -0.088 -0.775 0.212 RESID 72 (T): 0.351 ----- -0.851 -0.185 -0.426 0.039 RESID 73 (I): 0.308 ----- -0.942 -0.562 -0.825 -0.448 RESID 74 (N): -0.748 ----- 1.082 -0.495 -0.690 -0.478 RESID 75 (E): 1.496 ----- 0.861 -0.538 -1.220 0.037 RESID 76 (E): 1.237 ----- 1.088 -0.677 -2.472 -0.049 RESID 77 (A): 3.112 ----- -0.288 -0.708 -1.589 0.263 RESID 78 (A): -0.930 ----- 1.963 -0.501 -1.507 -0.267 RESID 79 (E): 1.656 ----- 0.385 -0.424 -1.316 0.048 RESID 80 (W): -0.242 ----- 1.685 0.314 -0.698 -0.276 RESID 81 (D): 1.636 ----- 0.049 -0.124 -0.912 0.050 RESID 82 (R): 1.773 ----- -0.072 0.163 -0.774 0.463 RESID 83 (L): -0.385 ----- 0.162 -0.899 -1.156 -0.161 RESID 84 (H): 1.145 ----- ----- -0.065 -1.933 -0.279 RESID 85 (P): ----- ----- 0.949 0.166 -1.312 ----- RESID 86 (V): -0.695 ----- 0.187 -1.695 0.126 -0.078 RESID 87 (H): 0.026 ----- ----- 0.268 -1.573 0.297 RESID 88 (A): 0.383 ----- -0.156 -0.906 -0.703 -0.162 RESID 89 (G): 0.540 ----- -1.704 -0.154 ----- -0.246 RESID 90 (P): ----- ----- 0.686 -0.478 -1.352 ----- RESID 91 (I): 4.502 ----- 0.288 -0.726 -1.118 0.196 RESID 92 (A): 0.893 ----- -2.248 -0.558 -1.239 -0.193 RESID 93 (P): ----- ----- 1.068 -0.958 -1.253 ----- RESID 94 (G): 8.304 ----- 0.452 0.098 ----- 0.545 RESID 95 (Q): 1.115 ----- -0.130 -0.484 -1.940 -0.022 RESID 96 (M): 2.378 ----- 0.088 0.297 -0.424 0.124 RESID 97 (R): -0.779 ----- -1.223 -1.544 -2.202 0.093 RESID 98 (E): -2.343 ----- -0.729 -1.105 -0.964 -0.110 RESID 99 (P): ----- ----- 0.574 0.255 ----- ----- RESID 100 (R): 1.362 ----- 0.059 -2.795 -2.530 1.225 RESID 101 (G): 8.552 ----- -0.009 0.421 ----- 2.352 RESID 102 (S): -0.588 ----- 0.694 -0.500 -1.131 0.596 RESID 103 (D): 0.334 ----- 1.888 -0.681 0.137 -0.058 RESID 104 (I): 7.226 ----- -3.672 1.133 -1.584 -0.038 RESID 105 (A): -5.455 ----- -0.332 -1.453 -1.554 -0.578 RESID 106 (G): -4.272 ----- -1.750 -0.794 ----- -0.331 RESID 107 (T): -1.480 ----- 1.334 -1.526 -0.777 0.226 RESID 108 (T): -5.888 ----- -0.373 -0.669 -0.752 -0.494 RESID 109 (S): -3.856 ----- 0.281 -2.942 0.102 -0.570 RESID 110 (T): 0.480 ----- 0.387 -1.357 0.457 0.571 RESID 111 (L): -1.312 ----- -0.206 -0.528 -1.095 0.107 RESID 112 (Q): -0.995 ----- 1.189 -0.347 -0.871 -0.528 RESID 113 (E): 1.867 ----- -1.374 -0.572 -0.692 -0.061 RESID 114 (Q): -1.375 ----- -0.534 0.195 -1.965 -0.263 RESID 115 (I): -1.531 ----- 1.373 0.186 -0.308 -0.077 RESID 116 (G): 3.236 ----- -0.307 -0.144 ----- -0.088 RESID 117 (W): -0.668 ----- 0.614 2.492 -2.571 0.285 RESID 118 (M): -1.692 ----- 0.118 0.691 1.620 0.041 RESID 119 (T): -3.361 ----- -0.902 -0.938 0.070 0.038 RESID 120 (H): 0.014 ----- ----- -0.186 -2.913 -0.595 RESID 121 (N): 0.349 ----- -0.726 -1.401 1.218 -0.139 RESID 123 (P): ----- ----- 1.169 0.888 -0.395 ----- RESID 124 (I): 0.833 ----- 1.458 1.513 -0.707 -0.484 RESID 125 (P): ----- ----- -0.262 0.284 -2.196 ----- RESID 126 (V): -2.368 ----- -0.595 -0.341 -0.604 0.851 RESID 127 (G): -2.259 ----- -1.181 -0.567 ----- -0.983 RESID 128 (E): -0.272 ----- 0.499 -1.012 -0.645 -0.060 RESID 129 (I): 1.088 ----- -1.172 -0.265 -0.630 -0.073 RESID 130 (Y): -2.227 ----- 1.246 -3.895 -1.848 -0.433 RESID 131 (K): -2.685 ----- -0.905 0.246 -1.052 0.111 RESID 132 (R): -1.661 ----- 0.779 -0.531 -1.893 -0.449 RESID 133 (W): 3.734 ----- -0.579 -0.553 0.022 0.176 RESID 134 (I): -0.799 ----- -0.081 -0.790 -0.580 0.479 RESID 135 (I): 1.528 ----- 0.361 0.327 -1.099 0.544 RESID 136 (L): 1.305 ----- 1.548 0.794 -0.360 -0.081 RESID 137 (G): 1.372 ----- -0.807 -0.114 ----- 0.073 RESID 138 (L): 0.753 ----- -0.045 -0.368 -0.657 1.012 RESID 139 (N): 0.155 ----- 0.300 -0.458 0.410 0.229 RESID 140 (K): -1.288 ----- 0.404 0.116 -0.772 -0.060 RESID 141 (I): 0.947 ----- -0.050 -0.511 -0.836 -0.100 RESID 142 (V): 0.078 ----- 0.986 -0.781 -0.517 0.113 RESID 143 (R): -0.677 ----- -0.763 -0.119 -0.186 -0.597 RESID 144 (M): 1.483 ----- ----- 0.302 -0.461 -0.082 RESID 150 (I): ----- ----- -1.764 -6.733 ----- ----- RESID 151 (L): 3.739 ----- 2.233 0.364 -1.085 0.218 RESID 152 (D): -0.851 ----- ----- 1.448 -3.443 -0.027 RESID 154 (R): ----- ----- 0.101 -0.651 -1.644 ----- RESID 155 (Q): 1.143 ----- 1.990 -0.517 -3.207 0.001 RESID 156 (G): 4.250 ----- -1.553 1.582 ----- 1.280 RESID 157 (P): ----- ----- -0.190 0.580 ----- ----- RESID 158 (K): -0.097 ----- -0.077 -1.512 -1.510 0.498 RESID 159 (E): 3.933 ----- -0.282 -0.414 0.753 -0.605 RESID 160 (P): ----- ----- 0.470 -0.181 -0.565 ----- RESID 161 (F): 3.613 ----- -0.244 0.573 -1.323 0.207 RESID 162 (R): -1.840 ----- -0.421 0.096 -0.056 0.456 RESID 163 (D): -1.512 ----- 0.160 -0.294 -1.144 -0.858 RESID 164 (Y): 2.373 ----- -0.864 -2.163 -0.664 -0.163 RESID 165 (V): 1.385 ----- 0.111 -0.636 -0.544 0.289 RESID 166 (D): -0.607 ----- 0.363 0.005 -0.194 -0.265 RESID 167 (R): 0.086 ----- 0.350 0.320 -0.906 -0.075 RESID 168 (F): 2.887 ----- ----- 0.268 ----- 0.339 RESID 193 (N): ----- ----- 1.190 0.234 -2.086 ----- RESID 194 (A): 2.684 ----- -0.308 -0.777 -1.790 -0.231 RESID 195 (N): 1.878 ----- -2.345 -1.085 -2.964 0.737 RESID 196 (P): ----- ----- 0.781 0.259 -0.606 ----- RESID 197 (D): -0.862 ----- 1.068 0.550 -0.372 -1.474 RESID 198 (C): -2.629 ----- 0.437 1.642 -0.782 0.440 RESID 199 (K): 0.920 ----- -0.238 0.729 -1.002 0.841 RESID 200 (T): 0.355 ----- -0.123 0.869 0.155 -0.211 RESID 201 (I): 1.736 ----- 0.297 -0.232 -0.548 -0.329 RESID 202 (L): -1.147 ----- 1.593 -0.632 -0.472 -0.090 RESID 203 (K): -0.119 ----- 1.394 0.956 -1.443 -0.053 RESID 204 (A): -0.411 ----- 1.229 1.210 -1.759 -0.292 RESID 205 (L): -1.573 ----- 0.992 1.777 -1.399 0.167 RESID 206 (G): -2.527 ----- -3.275 -0.409 ----- -1.004 RESID 207 (P): ----- ----- 0.642 -0.903 -1.162 ----- RESID 208 (G): 3.399 ----- 1.054 0.479 ----- 0.401 RESID 209 (A): -2.177 ----- 0.125 -0.207 -0.685 -0.742 RESID 210 (T): -0.849 ----- -0.265 -0.818 0.590 0.448 RESID 211 (L): -1.171 ----- -0.053 -0.886 -1.397 0.027 RESID 212 (E): -1.370 ----- 0.746 0.158 -1.080 -0.337 RESID 213 (E): 1.653 ----- 1.011 -0.302 -0.903 0.113 RESID 214 (M): 1.251 ----- -0.964 0.024 -0.515 0.006 RESID 215 (M): -2.079 ----- 1.609 0.113 -0.290 0.303 RESID 216 (T): 1.244 ----- -0.423 -0.438 -0.366 0.266 RESID 217 (A): -1.032 ----- 0.974 -0.095 -0.398 -0.233 RESID 218 (C): -4.693 ----- 1.366 1.547 0.111 -0.344 RESID 219 (Q): 0.635 ----- 0.117 0.457 -1.186 -0.019 RESID 220 (G): -3.470 ----- 0.734 -0.490 ----- -0.121 DATA CS_STAT_INFO N RMS: 2.439 ppm Count: 168 Average Difference: -0.005 +/- 2.446 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.005 ppm Count: 179 Average Difference: -0.033 +/- 1.007 ppm DATA CS_STAT_INFO CA RMS: 1.088 ppm Count: 188 Average Difference: 0.282 +/- 1.054 ppm DATA CS_STAT_INFO CB RMS: 1.252 ppm Count: 164 Average Difference: 0.901 +/- 0.871 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 168 Average Difference: -0.010 +/- 0.454 ppm ############################################################################ For conformer 94: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 116.928 4.869 RESID 2 (I): C 175.076 175.076 174.658 0.418 RESID 2 (I): CA 60.065 60.065 59.776 0.289 RESID 2 (I): CB 36.922 36.922 41.257 -4.335 RESID 2 (I): H 8.833 8.833 8.032 0.801 RESID 3 (V): N 123.386 123.386 123.693 -0.307 RESID 3 (V): C 173.600 173.600 173.795 -0.195 RESID 3 (V): CA 58.889 58.889 60.595 -1.706 RESID 3 (V): CB 34.329 34.329 36.669 -2.340 RESID 3 (V): H 8.866 8.866 8.961 -0.095 RESID 4 (Q): N 122.509 122.509 122.062 0.447 RESID 4 (Q): C 176.878 176.878 175.661 1.217 RESID 4 (Q): CA 54.598 54.598 54.167 0.431 RESID 4 (Q): CB 29.830 29.830 29.857 -0.027 RESID 4 (Q): H 8.295 8.295 8.472 -0.177 RESID 5 (N): N 124.919 124.919 121.943 2.976 RESID 5 (N): C 177.265 177.265 177.096 0.169 RESID 5 (N): CA 50.735 50.735 52.575 -1.840 RESID 5 (N): CB 38.044 38.044 38.963 -0.919 RESID 5 (N): H 8.826 8.826 8.952 -0.126 RESID 6 (L): N 119.054 119.054 121.670 -2.616 RESID 6 (L): C 178.117 178.117 177.983 0.134 RESID 6 (L): CA 57.091 57.091 57.391 -0.300 RESID 6 (L): CB 40.486 40.486 41.170 -0.684 RESID 6 (L): H 8.122 8.122 8.702 -0.580 RESID 7 (Q): N 116.418 116.418 116.576 -0.158 RESID 7 (Q): C 176.219 176.219 176.303 -0.084 RESID 7 (Q): CA 55.744 55.744 55.471 0.273 RESID 7 (Q): CB 27.704 27.704 28.957 -1.253 RESID 7 (Q): H 7.508 7.508 8.175 -0.667 RESID 8 (G): N 108.195 108.195 106.953 1.242 RESID 8 (G): C 174.173 174.173 173.949 0.224 RESID 8 (G): CA 44.989 44.989 45.144 -0.155 RESID 8 (G): H 8.030 8.030 7.646 0.384 RESID 9 (Q): N 120.479 120.479 119.290 1.189 RESID 9 (Q): C 175.131 175.131 175.545 -0.414 RESID 9 (Q): CA 53.889 53.889 55.140 -1.251 RESID 9 (Q): CB 28.735 28.735 29.249 -0.514 RESID 9 (Q): H 7.856 7.856 8.029 -0.173 RESID 10 (M): N 121.290 121.290 122.843 -1.553 RESID 10 (M): C 175.928 175.928 176.564 -0.636 RESID 10 (M): CA 53.759 53.759 54.474 -0.715 RESID 10 (M): CB 30.347 30.347 31.013 -0.666 RESID 10 (M): H 8.403 8.403 8.652 -0.249 RESID 11 (V): N 120.364 120.364 118.685 1.679 RESID 11 (V): C 174.208 174.208 174.388 -0.180 RESID 11 (V): CA 59.235 59.235 59.254 -0.019 RESID 11 (V): CB 34.606 34.606 35.252 -0.646 RESID 11 (V): H 9.036 9.036 8.957 0.079 RESID 12 (H): N 121.877 121.877 121.399 0.478 RESID 12 (H): CA 56.827 56.827 55.809 1.018 RESID 12 (H): CB 31.713 31.713 30.872 0.841 RESID 12 (H): H 8.642 8.642 8.618 0.024 RESID 13 (Q): N 126.102 126.102 127.544 -1.442 RESID 13 (Q): C 173.703 173.703 174.215 -0.512 RESID 13 (Q): CA 53.626 53.626 54.072 -0.445 RESID 13 (Q): CB 31.524 31.524 30.817 0.707 RESID 13 (Q): H 7.905 7.905 7.858 0.047 RESID 14 (A): N 125.798 125.798 126.766 -0.968 RESID 14 (A): C 178.115 178.115 177.807 0.308 RESID 14 (A): CA 51.739 51.739 52.134 -0.395 RESID 14 (A): CB 18.009 18.009 19.619 -1.610 RESID 14 (A): H 8.248 8.248 8.236 0.012 RESID 15 (I): N 121.853 121.853 122.728 -0.875 RESID 15 (I): C 174.670 174.670 176.630 -1.960 RESID 15 (I): CA 61.604 61.604 61.680 -0.076 RESID 15 (I): CB 37.613 37.613 38.253 -0.640 RESID 15 (I): H 8.207 8.207 8.483 -0.276 RESID 16 (S): N 123.681 123.681 122.832 0.849 RESID 16 (S): C 174.298 174.298 174.613 -0.315 RESID 16 (S): CA 55.823 55.823 56.490 -0.667 RESID 16 (S): CB 63.057 63.057 64.163 -1.106 RESID 16 (S): H 8.391 8.391 8.435 -0.044 RESID 17 (P): C 178.827 178.827 177.989 0.838 RESID 17 (P): CA 65.038 65.038 65.090 -0.051 RESID 17 (P): CB 31.142 31.142 31.782 -0.640 RESID 18 (R): N 116.467 116.467 116.326 0.141 RESID 18 (R): C 179.351 179.351 178.497 0.854 RESID 18 (R): CA 58.853 58.853 58.867 -0.014 RESID 18 (R): CB 28.926 28.926 29.708 -0.782 RESID 18 (R): H 7.914 7.914 7.665 0.249 RESID 19 (T): N 119.838 119.838 118.576 1.262 RESID 19 (T): C 175.796 175.796 176.533 -0.737 RESID 19 (T): CA 65.919 65.919 66.578 -0.659 RESID 19 (T): CB 67.762 67.762 68.619 -0.857 RESID 19 (T): H 7.620 7.620 7.283 0.337 RESID 20 (L): N 121.383 121.383 122.539 -1.156 RESID 20 (L): C 178.591 178.591 178.389 0.202 RESID 20 (L): CA 57.802 57.802 58.281 -0.479 RESID 20 (L): CB 40.426 40.426 42.001 -1.575 RESID 20 (L): H 7.963 7.963 8.444 -0.481 RESID 21 (N): N 116.284 116.284 117.579 -1.295 RESID 21 (N): C 177.526 177.526 177.678 -0.152 RESID 21 (N): CA 55.679 55.679 56.741 -1.062 RESID 21 (N): CB 37.657 37.657 38.208 -0.550 RESID 21 (N): H 8.518 8.518 8.367 0.151 RESID 22 (A): N 122.464 122.464 123.738 -1.274 RESID 22 (A): CA 54.486 54.486 55.111 -0.625 RESID 22 (A): CB 17.409 17.409 18.116 -0.708 RESID 22 (A): H 7.686 7.686 8.035 -0.349 RESID 23 (W): C 175.906 175.906 177.987 -2.081 RESID 23 (W): CA 58.118 58.118 59.983 -1.865 RESID 24 (V): N 118.364 118.364 119.833 -1.469 RESID 24 (V): C 178.306 178.306 177.605 0.701 RESID 24 (V): CA 66.121 66.121 64.629 1.492 RESID 24 (V): CB 30.675 30.675 31.250 -0.575 RESID 24 (V): H 8.211 8.211 8.155 0.056 RESID 25 (K): N 118.058 118.058 120.983 -2.925 RESID 25 (K): C 178.704 178.704 178.771 -0.067 RESID 25 (K): CA 58.386 58.386 59.513 -1.127 RESID 25 (K): CB 30.792 30.792 32.308 -1.516 RESID 25 (K): H 7.664 7.664 7.530 0.134 RESID 26 (V): C 177.469 177.469 178.052 -0.583 RESID 26 (V): CA 65.601 65.601 66.620 -1.019 RESID 27 (V): N 120.450 120.450 118.879 1.571 RESID 27 (V): C 179.017 179.017 177.343 1.674 RESID 27 (V): CA 65.332 65.332 66.023 -0.691 RESID 27 (V): H 7.267 7.267 7.344 -0.077 RESID 28 (E): N 120.013 120.013 118.953 1.060 RESID 28 (E): C 178.548 178.548 179.260 -0.712 RESID 28 (E): CA 58.829 58.829 59.297 -0.468 RESID 28 (E): CB 28.996 28.996 29.526 -0.530 RESID 28 (E): H 8.152 8.152 7.533 0.619 RESID 29 (E): N 116.341 116.341 118.219 -1.878 RESID 29 (E): C 178.425 178.425 178.603 -0.178 RESID 29 (E): CA 58.074 58.074 58.072 0.002 RESID 29 (E): CB 29.963 29.963 30.440 -0.477 RESID 29 (E): H 8.016 8.016 8.018 -0.002 RESID 30 (K): N 115.917 115.917 119.441 -3.524 RESID 30 (K): C 176.723 176.723 175.688 1.035 RESID 30 (K): CA 54.979 54.979 54.032 0.947 RESID 30 (K): CB 31.428 31.428 29.893 1.535 RESID 30 (K): H 8.305 8.305 8.258 0.047 RESID 31 (A): N 123.568 123.568 123.677 -0.109 RESID 31 (A): C 174.002 174.002 176.841 -2.839 RESID 31 (A): CA 52.659 52.659 54.450 -1.791 RESID 31 (A): CB 16.561 16.561 18.459 -1.898 RESID 31 (A): H 7.776 7.776 7.366 0.410 RESID 32 (F): N 113.734 113.734 115.721 -1.987 RESID 32 (F): C 174.655 174.655 174.596 0.059 RESID 32 (F): CA 57.609 57.609 56.333 1.276 RESID 32 (F): CB 36.684 36.684 38.167 -1.483 RESID 32 (F): H 7.165 7.165 8.389 -1.224 RESID 33 (S): N 114.771 114.771 118.986 -4.215 RESID 33 (S): C 173.330 173.330 174.233 -0.903 RESID 33 (S): CA 56.575 56.575 57.909 -1.334 RESID 33 (S): CB 62.710 62.710 63.053 -0.343 RESID 33 (S): H 7.103 7.103 7.611 -0.508 RESID 34 (P): C 178.587 178.587 178.541 0.046 RESID 34 (P): CA 65.758 65.758 65.425 0.333 RESID 34 (P): CB 30.853 30.853 31.906 -1.053 RESID 35 (E): N 116.146 116.146 117.589 -1.443 RESID 35 (E): C 177.344 177.344 178.365 -1.021 RESID 35 (E): CA 58.325 58.325 58.929 -0.604 RESID 35 (E): CB 28.896 28.896 28.764 0.133 RESID 35 (E): H 8.524 8.524 8.778 -0.254 RESID 36 (V): N 117.234 117.234 119.279 -2.045 RESID 36 (V): C 176.812 176.812 177.930 -1.118 RESID 36 (V): CA 64.662 64.662 66.350 -1.688 RESID 36 (V): CB 30.815 30.815 31.403 -0.588 RESID 36 (V): H 8.182 8.182 7.952 0.230 RESID 37 (I): N 119.576 119.576 120.511 -0.935 RESID 37 (I): C 175.364 175.364 174.949 0.415 RESID 37 (I): CA 67.294 67.294 67.267 0.027 RESID 37 (I): CB 34.073 34.073 35.467 -1.394 RESID 37 (I): H 7.438 7.438 7.525 -0.087 RESID 38 (P): C 180.208 180.208 179.042 1.166 RESID 38 (P): CA 64.949 64.949 65.941 -0.992 RESID 38 (P): CB 29.647 29.647 31.587 -1.940 RESID 39 (M): N 116.366 116.366 116.597 -0.231 RESID 39 (M): C 177.328 177.328 178.340 -1.012 RESID 39 (M): CA 57.774 57.774 57.260 0.514 RESID 39 (M): CB 31.107 31.107 31.538 -0.431 RESID 39 (M): H 7.018 7.018 7.529 -0.511 RESID 40 (F): N 120.980 120.980 121.123 -0.143 RESID 40 (F): C 178.739 178.739 177.256 1.483 RESID 40 (F): CA 61.458 61.458 61.860 -0.402 RESID 40 (F): CB 37.615 37.615 38.900 -1.285 RESID 40 (F): H 8.748 8.748 8.959 -0.211 RESID 41 (S): N 114.837 114.837 115.996 -1.159 RESID 41 (S): C 175.784 175.784 176.558 -0.774 RESID 41 (S): CA 61.979 61.979 61.440 0.539 RESID 41 (S): H 8.327 8.327 8.110 0.217 RESID 42 (A): N 122.409 122.409 125.407 -2.998 RESID 42 (A): C 180.423 180.423 180.322 0.101 RESID 42 (A): CA 54.191 54.191 54.536 -0.345 RESID 42 (A): CB 17.418 17.418 18.621 -1.203 RESID 42 (A): H 7.703 7.703 7.554 0.149 RESID 43 (L): C 176.663 176.663 178.320 -1.657 RESID 43 (L): CA 55.701 55.701 56.918 -1.217 RESID 44 (S): N 109.630 109.630 111.609 -1.979 RESID 44 (S): C 174.789 174.789 174.554 0.235 RESID 44 (S): CA 57.060 57.060 57.266 -0.206 RESID 44 (S): CB 62.801 62.801 62.862 -0.061 RESID 44 (S): H 7.083 7.083 7.545 -0.462 RESID 45 (E): N 125.573 125.573 123.866 1.707 RESID 45 (E): C 178.209 178.209 177.676 0.533 RESID 45 (E): CA 57.828 57.828 57.982 -0.154 RESID 45 (E): CB 28.286 28.286 29.288 -1.002 RESID 45 (E): H 7.005 7.005 7.200 -0.195 RESID 46 (G): N 115.883 115.883 110.540 5.343 RESID 46 (G): C 174.335 174.335 173.808 0.527 RESID 46 (G): CA 45.438 45.438 45.447 -0.009 RESID 46 (G): H 9.218 9.218 8.578 0.640 RESID 47 (A): N 120.289 120.289 124.536 -4.247 RESID 47 (A): C 178.457 178.457 177.214 1.243 RESID 47 (A): CA 52.699 52.699 52.021 0.678 RESID 47 (A): CB 19.300 19.300 19.379 -0.079 RESID 47 (A): H 7.425 7.425 7.450 -0.025 RESID 48 (T): N 109.456 109.456 115.567 -6.111 RESID 48 (T): C 174.625 174.625 174.646 -0.021 RESID 48 (T): CA 59.497 59.497 59.581 -0.084 RESID 48 (T): CB 68.913 68.913 68.796 0.117 RESID 48 (T): H 8.714 8.714 8.087 0.627 RESID 49 (P): C 176.943 176.943 178.434 -1.491 RESID 49 (P): CA 66.751 66.751 66.229 0.522 RESID 49 (P): CB 29.736 29.736 31.551 -1.815 RESID 50 (Q): N 116.430 116.430 117.427 -0.997 RESID 50 (Q): C 178.919 178.919 177.794 1.125 RESID 50 (Q): CA 59.693 59.693 59.004 0.689 RESID 50 (Q): CB 28.084 28.084 27.969 0.115 RESID 50 (Q): H 8.343 8.343 8.421 -0.078 RESID 51 (D): N 120.777 120.777 120.649 0.128 RESID 51 (D): C 178.224 178.224 179.083 -0.859 RESID 51 (D): CA 57.243 57.243 57.346 -0.103 RESID 51 (D): CB 40.659 40.659 40.465 0.194 RESID 51 (D): H 7.911 7.911 7.697 0.214 RESID 52 (L): N 120.348 120.348 119.333 1.015 RESID 52 (L): C 178.982 178.982 178.902 0.080 RESID 52 (L): CA 57.719 57.719 57.984 -0.265 RESID 52 (L): CB 39.370 39.370 41.781 -2.411 RESID 52 (L): H 8.047 8.047 8.380 -0.333 RESID 53 (N): N 118.184 118.184 116.996 1.188 RESID 53 (N): C 178.149 178.149 177.512 0.637 RESID 53 (N): CA 56.040 56.040 55.922 0.118 RESID 53 (N): CB 36.716 36.716 37.354 -0.638 RESID 53 (N): H 8.598 8.598 8.402 0.196 RESID 54 (T): N 120.221 120.221 118.343 1.878 RESID 54 (T): C 177.093 177.093 176.640 0.453 RESID 54 (T): CA 66.747 66.747 66.749 -0.002 RESID 54 (T): CB 67.605 67.605 68.597 -0.992 RESID 54 (T): H 8.376 8.376 7.998 0.378 RESID 55 (M): N 120.351 120.351 119.763 0.588 RESID 55 (M): C 179.471 179.471 179.293 0.178 RESID 55 (M): CA 59.922 59.922 57.797 2.125 RESID 55 (M): CB 32.091 32.091 31.418 0.673 RESID 55 (M): H 7.899 7.899 8.055 -0.156 RESID 56 (L): N 121.056 121.056 119.950 1.106 RESID 56 (L): C 178.977 178.977 179.638 -0.661 RESID 56 (L): CA 57.792 57.792 57.450 0.342 RESID 56 (L): CB 40.223 40.223 41.393 -1.170 RESID 56 (L): H 8.531 8.531 8.037 0.494 RESID 57 (N): N 116.462 116.462 118.171 -1.709 RESID 57 (N): C 177.102 177.102 178.178 -1.076 RESID 57 (N): CA 54.773 54.773 56.078 -1.306 RESID 57 (N): CB 37.592 37.592 38.442 -0.850 RESID 57 (N): H 8.376 8.376 8.608 -0.232 RESID 58 (T): N 111.759 111.759 115.209 -3.450 RESID 58 (T): C 174.958 174.958 175.586 -0.628 RESID 58 (T): CA 63.640 63.640 65.359 -1.719 RESID 58 (T): CB 69.069 69.069 69.376 -0.307 RESID 58 (T): H 7.485 7.485 7.751 -0.266 RESID 59 (V): N 120.111 120.111 115.137 4.974 RESID 59 (V): C 175.994 175.994 176.736 -0.742 RESID 59 (V): CA 62.564 62.564 60.629 1.935 RESID 59 (V): CB 30.523 30.523 31.499 -0.976 RESID 59 (V): H 7.304 7.304 7.559 -0.255 RESID 60 (G): N 113.268 113.268 111.045 2.223 RESID 60 (G): C 174.472 174.472 175.248 -0.776 RESID 60 (G): CA 44.892 44.892 47.303 -2.410 RESID 60 (G): H 8.192 8.192 7.503 0.689 RESID 61 (G): N 108.982 108.982 108.552 0.430 RESID 61 (G): C 173.931 173.931 175.406 -1.475 RESID 61 (G): CA 44.891 44.891 45.975 -1.084 RESID 61 (G): H 8.208 8.208 8.388 -0.180 RESID 62 (H): N 119.366 119.366 121.865 -2.499 RESID 62 (H): CA 55.375 55.375 55.830 -0.454 RESID 62 (H): CB 28.338 28.338 27.843 0.495 RESID 62 (H): H 8.250 8.250 7.755 0.495 RESID 63 (Q): N 120.109 120.109 125.972 -5.863 RESID 63 (Q): C 178.616 178.616 177.160 1.456 RESID 63 (Q): CA 60.120 60.120 59.655 0.465 RESID 63 (Q): CB 27.520 27.520 28.908 -1.388 RESID 63 (Q): H 8.314 8.314 7.933 0.381 RESID 64 (A): N 122.074 122.074 121.633 0.441 RESID 64 (A): C 180.645 180.645 179.101 1.544 RESID 64 (A): CA 54.781 54.781 54.767 0.014 RESID 64 (A): CB 16.830 16.830 17.845 -1.015 RESID 64 (A): H 8.641 8.641 8.532 0.109 RESID 65 (A): N 122.037 122.037 121.710 0.327 RESID 65 (A): C 179.165 179.165 179.207 -0.042 RESID 65 (A): CA 54.300 54.300 54.977 -0.677 RESID 65 (A): CB 17.403 17.403 18.533 -1.130 RESID 65 (A): H 7.947 7.947 8.241 -0.294 RESID 66 (M): N 115.905 115.905 118.768 -2.863 RESID 66 (M): C 179.427 179.427 178.261 1.166 RESID 66 (M): CA 56.210 56.210 58.074 -1.864 RESID 66 (M): CB 29.680 29.680 31.942 -2.262 RESID 66 (M): H 8.328 8.328 8.495 -0.167 RESID 67 (Q): N 120.620 120.620 119.678 0.942 RESID 67 (Q): C 178.381 178.381 178.408 -0.027 RESID 67 (Q): CA 58.494 58.494 58.831 -0.338 RESID 67 (Q): CB 26.902 26.902 28.209 -1.307 RESID 67 (Q): H 8.177 8.177 8.191 -0.014 RESID 68 (M): N 119.708 119.708 118.542 1.166 RESID 68 (M): C 179.669 179.669 178.951 0.718 RESID 68 (M): CA 58.422 58.422 57.504 0.918 RESID 68 (M): CB 31.717 31.717 31.953 -0.236 RESID 68 (M): H 7.565 7.565 7.710 -0.145 RESID 69 (L): N 123.233 123.233 120.145 3.088 RESID 69 (L): C 178.454 178.454 178.915 -0.461 RESID 69 (L): CA 58.509 58.509 58.057 0.452 RESID 69 (L): CB 40.712 40.712 41.224 -0.512 RESID 69 (L): H 8.292 8.292 8.480 -0.188 RESID 70 (K): N 119.545 119.545 120.384 -0.839 RESID 70 (K): C 178.891 178.891 178.706 0.185 RESID 70 (K): CA 59.369 59.369 60.341 -0.972 RESID 70 (K): CB 30.800 30.800 32.321 -1.520 RESID 70 (K): H 8.309 8.309 8.385 -0.076 RESID 71 (E): N 119.052 119.052 118.039 1.013 RESID 71 (E): C 179.463 179.463 179.358 0.105 RESID 71 (E): CA 59.085 59.085 59.431 -0.346 RESID 71 (E): CB 28.395 28.395 29.541 -1.146 RESID 71 (E): H 8.167 8.167 7.968 0.199 RESID 72 (T): N 117.959 117.959 116.684 1.275 RESID 72 (T): C 175.916 175.916 176.349 -0.433 RESID 72 (T): CA 66.929 66.929 67.146 -0.217 RESID 72 (T): CB 68.245 68.245 68.705 -0.460 RESID 72 (T): H 7.798 7.798 7.705 0.093 RESID 73 (I): N 122.304 122.304 122.169 0.135 RESID 73 (I): C 176.862 176.862 177.512 -0.650 RESID 73 (I): CA 65.578 65.578 65.805 -0.227 RESID 73 (I): CB 37.005 37.005 37.747 -0.742 RESID 73 (I): H 8.264 8.264 8.634 -0.370 RESID 74 (N): N 116.969 116.969 118.016 -1.047 RESID 74 (N): C 178.642 178.642 177.738 0.904 RESID 74 (N): CA 55.608 55.608 56.850 -1.242 RESID 74 (N): CB 36.993 36.993 38.514 -1.520 RESID 74 (N): H 8.168 8.168 8.537 -0.369 RESID 75 (E): N 122.119 122.119 120.012 2.107 RESID 75 (E): C 179.549 179.549 178.904 0.645 RESID 75 (E): CA 58.922 58.922 59.213 -0.291 RESID 75 (E): CB 28.408 28.408 29.266 -0.858 RESID 75 (E): H 7.917 7.917 7.903 0.014 RESID 76 (E): N 120.864 120.864 118.945 1.919 RESID 76 (E): C 179.419 179.419 178.486 0.933 RESID 76 (E): CA 57.666 57.666 58.319 -0.653 RESID 76 (E): CB 26.090 26.090 28.349 -2.260 RESID 76 (E): H 8.093 8.093 8.166 -0.073 RESID 77 (A): N 124.313 124.313 121.300 3.013 RESID 77 (A): C 178.886 178.886 179.589 -0.703 RESID 77 (A): CA 54.409 54.409 54.877 -0.468 RESID 77 (A): CB 16.646 16.646 17.989 -1.343 RESID 77 (A): H 8.252 8.252 7.943 0.309 RESID 78 (A): N 119.677 119.677 120.517 -0.840 RESID 78 (A): C 181.363 181.363 180.012 1.351 RESID 78 (A): CA 54.216 54.216 55.012 -0.796 RESID 78 (A): CB 16.780 16.780 18.174 -1.394 RESID 78 (A): H 7.448 7.448 7.690 -0.242 RESID 79 (E): N 121.439 121.439 118.555 2.884 RESID 79 (E): C 178.435 178.435 178.483 -0.048 RESID 79 (E): CA 58.108 58.108 58.698 -0.590 RESID 79 (E): CB 28.086 28.086 29.378 -1.292 RESID 79 (E): H 7.703 7.703 7.640 0.063 RESID 80 (W): N 121.542 121.542 123.003 -1.461 RESID 80 (W): C 179.638 179.638 177.919 1.719 RESID 80 (W): CA 61.332 61.332 61.001 0.331 RESID 80 (W): CB 28.839 28.839 29.596 -0.757 RESID 80 (W): H 8.403 8.403 8.845 -0.442 RESID 81 (D): N 120.032 120.032 119.142 0.890 RESID 81 (D): C 178.560 178.560 177.985 0.575 RESID 81 (D): CA 57.136 57.136 57.216 -0.080 RESID 81 (D): CB 38.998 38.998 40.864 -1.866 RESID 81 (D): H 8.160 8.160 8.145 0.015 RESID 82 (R): N 121.010 121.010 118.960 2.050 RESID 82 (R): C 178.218 178.218 178.151 0.067 RESID 82 (R): CA 58.773 58.773 58.572 0.201 RESID 82 (R): CB 29.634 29.634 30.266 -0.632 RESID 82 (R): H 7.773 7.773 7.354 0.419 RESID 83 (L): N 117.073 117.073 117.540 -0.467 RESID 83 (L): C 176.303 176.303 177.425 -1.122 RESID 83 (L): CA 54.728 54.728 56.145 -1.417 RESID 83 (L): CB 41.595 41.595 42.736 -1.141 RESID 83 (L): H 7.524 7.524 7.779 -0.255 RESID 84 (H): N 117.332 117.332 115.830 1.502 RESID 84 (H): CA 52.667 52.667 52.687 -0.020 RESID 84 (H): CB 26.492 26.492 29.380 -2.888 RESID 84 (H): H 7.605 7.605 7.782 -0.177 RESID 85 (P): C 177.121 177.121 177.457 -0.336 RESID 85 (P): CA 62.693 62.693 62.752 -0.059 RESID 85 (P): CB 30.970 30.970 32.329 -1.359 RESID 86 (V): N 121.026 121.026 122.345 -1.319 RESID 86 (V): C 176.285 176.285 175.559 0.726 RESID 86 (V): CA 61.702 61.702 63.271 -1.569 RESID 86 (V): CB 31.980 31.980 32.126 -0.146 RESID 86 (V): H 8.128 8.128 8.409 -0.281 RESID 87 (H): N 125.331 125.331 124.710 0.621 RESID 87 (H): CA 55.413 55.413 55.506 -0.093 RESID 87 (H): CB 29.192 29.192 31.228 -2.036 RESID 87 (H): H 8.764 8.764 8.429 0.335 RESID 88 (A): N 127.669 127.669 129.340 -1.671 RESID 88 (A): C 177.486 177.486 177.702 -0.216 RESID 88 (A): CA 51.838 51.838 52.331 -0.492 RESID 88 (A): CB 18.382 18.382 19.065 -0.683 RESID 88 (A): H 8.390 8.390 8.385 0.005 RESID 89 (G): N 109.329 109.329 107.806 1.523 RESID 89 (G): C 171.236 171.236 172.698 -1.462 RESID 89 (G): CA 43.948 43.948 44.417 -0.469 RESID 89 (G): H 7.941 7.941 7.209 0.732 RESID 90 (P): C 176.958 176.958 176.122 0.836 RESID 90 (P): CA 62.511 62.511 62.784 -0.273 RESID 90 (P): CB 31.228 31.228 32.447 -1.219 RESID 91 (I): N 122.182 122.182 116.732 5.450 RESID 91 (I): C 175.783 175.783 175.855 -0.072 RESID 91 (I): CA 59.715 59.715 60.013 -0.298 RESID 91 (I): CB 37.690 37.690 38.914 -1.224 RESID 91 (I): H 8.241 8.241 7.950 0.291 RESID 92 (A): N 130.752 130.752 129.683 1.069 RESID 92 (A): C 175.049 175.049 177.122 -2.073 RESID 92 (A): CA 50.053 50.053 50.907 -0.854 RESID 92 (A): CB 17.025 17.025 18.295 -1.270 RESID 92 (A): H 8.263 8.263 8.850 -0.587 RESID 93 (P): C 178.175 178.175 177.240 0.935 RESID 93 (P): CA 63.531 63.531 64.585 -1.054 RESID 93 (P): CB 30.598 30.598 31.829 -1.231 RESID 94 (G): N 112.274 112.274 104.509 7.765 RESID 94 (G): C 174.269 174.269 173.745 0.524 RESID 94 (G): CA 44.950 44.950 44.861 0.089 RESID 94 (G): H 8.613 8.613 8.138 0.475 RESID 95 (Q): N 120.049 120.049 118.681 1.368 RESID 95 (Q): C 175.195 175.195 174.718 0.477 RESID 95 (Q): CA 54.181 54.181 54.619 -0.438 RESID 95 (Q): CB 28.964 28.964 31.183 -2.220 RESID 95 (Q): H 7.788 7.788 7.743 0.045 RESID 96 (M): N 121.542 121.542 120.200 1.342 RESID 96 (M): C 176.075 176.075 174.901 1.174 RESID 96 (M): CA 54.302 54.302 54.732 -0.430 RESID 96 (M): CB 33.487 33.487 34.798 -1.311 RESID 96 (M): H 8.414 8.414 8.468 -0.054 RESID 97 (R): N 123.895 123.895 126.237 -2.342 RESID 97 (R): C 174.886 174.886 175.833 -0.947 RESID 97 (R): CA 54.851 54.851 56.584 -1.733 RESID 97 (R): CB 29.102 29.102 31.215 -2.112 RESID 97 (R): H 8.668 8.668 8.539 0.129 RESID 98 (E): N 123.454 123.454 125.775 -2.321 RESID 98 (E): C 174.698 174.698 175.128 -0.430 RESID 98 (E): CA 53.934 53.934 54.992 -1.058 RESID 98 (E): CB 28.870 28.870 29.565 -0.695 RESID 98 (E): H 8.640 8.640 8.789 -0.149 RESID 99 (P): C 177.310 177.310 176.950 0.360 RESID 99 (P): CA 62.255 62.255 62.077 0.179 RESID 100 (R): N 122.249 122.249 121.072 1.177 RESID 100 (R): C 178.541 178.541 178.597 -0.056 RESID 100 (R): CA 52.791 52.791 53.746 -0.955 RESID 100 (R): CB 29.651 29.651 31.112 -1.461 RESID 100 (R): H 9.705 9.705 8.531 1.174 RESID 101 (G): N 117.171 117.171 109.073 8.098 RESID 101 (G): C 176.082 176.082 175.880 0.202 RESID 101 (G): CA 47.978 47.978 47.538 0.440 RESID 101 (G): H 11.576 11.576 9.232 2.344 RESID 102 (S): N 115.107 115.107 115.626 -0.519 RESID 102 (S): C 176.928 176.928 176.063 0.865 RESID 102 (S): CA 60.505 60.505 61.136 -0.631 RESID 102 (S): CB 61.273 61.273 62.121 -0.848 RESID 102 (S): H 9.200 9.200 8.440 0.760 RESID 103 (D): N 123.327 123.327 123.949 -0.622 RESID 103 (D): C 179.792 179.792 178.167 1.625 RESID 103 (D): CA 56.436 56.436 57.087 -0.651 RESID 103 (D): CB 40.660 40.660 40.349 0.311 RESID 103 (D): H 7.313 7.313 7.399 -0.086 RESID 104 (I): N 126.089 126.089 119.173 6.916 RESID 104 (I): C 172.708 172.708 176.442 -3.734 RESID 104 (I): CA 65.268 65.268 64.268 1.000 RESID 104 (I): CB 35.733 35.733 37.378 -1.645 RESID 104 (I): H 7.376 7.376 7.483 -0.107 RESID 105 (A): N 112.574 112.574 118.249 -5.675 RESID 105 (A): C 177.245 177.245 177.573 -0.328 RESID 105 (A): CA 50.158 50.158 51.636 -1.478 RESID 105 (A): CB 17.583 17.583 19.134 -1.550 RESID 105 (A): H 6.905 6.905 7.556 -0.651 RESID 106 (G): N 102.545 102.545 106.728 -4.183 RESID 106 (G): C 173.806 173.806 175.345 -1.539 RESID 106 (G): CA 44.935 44.935 45.861 -0.926 RESID 106 (G): H 6.901 6.901 7.299 -0.398 RESID 107 (T): N 113.545 113.545 115.210 -1.665 RESID 107 (T): C 176.994 176.994 175.404 1.590 RESID 107 (T): CA 63.491 63.491 64.567 -1.076 RESID 107 (T): CB 68.163 68.163 69.074 -0.911 RESID 107 (T): H 8.167 8.167 7.914 0.253 RESID 108 (T): N 106.587 106.587 114.926 -8.339 RESID 108 (T): C 173.286 173.286 173.118 0.168 RESID 108 (T): CA 60.644 60.644 61.854 -1.210 RESID 108 (T): CB 68.841 68.841 69.564 -0.723 RESID 108 (T): H 7.078 7.078 7.614 -0.536 RESID 109 (S): N 112.545 112.545 116.125 -3.580 RESID 109 (S): C 174.072 174.072 173.518 0.554 RESID 109 (S): CA 53.759 53.759 56.746 -2.987 RESID 109 (S): CB 65.925 65.925 65.600 0.325 RESID 109 (S): H 7.063 7.063 7.748 -0.685 RESID 110 (T): N 113.000 113.000 112.741 0.259 RESID 110 (T): C 175.876 175.876 175.780 0.096 RESID 110 (T): CA 59.109 59.109 60.384 -1.275 RESID 110 (T): CB 70.769 70.769 70.612 0.157 RESID 110 (T): H 8.787 8.787 8.241 0.546 RESID 111 (L): N 122.955 122.955 122.539 0.416 RESID 111 (L): C 178.190 178.190 178.796 -0.606 RESID 111 (L): CA 57.509 57.509 58.510 -1.001 RESID 111 (L): CB 39.984 39.984 40.739 -0.755 RESID 111 (L): H 8.744 8.744 8.580 0.164 RESID 112 (Q): N 116.038 116.038 117.610 -1.572 RESID 112 (Q): C 179.694 179.694 178.339 1.355 RESID 112 (Q): CA 59.104 59.104 59.700 -0.596 RESID 112 (Q): CB 26.831 26.831 27.826 -0.995 RESID 112 (Q): H 8.087 8.087 8.683 -0.596 RESID 113 (E): N 121.141 121.141 119.504 1.637 RESID 113 (E): C 177.739 177.739 178.964 -1.225 RESID 113 (E): CA 58.363 58.363 59.099 -0.736 RESID 113 (E): CB 28.268 28.268 29.263 -0.995 RESID 113 (E): H 7.597 7.597 7.568 0.029 RESID 114 (Q): N 118.191 118.191 119.445 -1.254 RESID 114 (Q): C 178.242 178.242 178.768 -0.526 RESID 114 (Q): CA 59.584 59.584 59.312 0.272 RESID 114 (Q): CB 26.944 26.944 28.886 -1.942 RESID 114 (Q): H 7.939 7.939 8.156 -0.217 RESID 115 (I): N 118.450 118.450 120.009 -1.559 RESID 115 (I): C 179.560 179.560 178.143 1.417 RESID 115 (I): CA 65.128 65.128 64.949 0.179 RESID 115 (I): CB 37.374 37.374 37.713 -0.339 RESID 115 (I): H 8.568 8.568 8.606 -0.038 RESID 116 (G): N 111.333 111.333 107.980 3.353 RESID 116 (G): C 176.068 176.068 176.639 -0.571 RESID 116 (G): CA 46.753 46.753 46.894 -0.141 RESID 116 (G): H 8.096 8.096 8.185 -0.089 RESID 117 (W): N 121.898 121.898 123.387 -1.489 RESID 117 (W): C 178.922 178.922 178.625 0.297 RESID 117 (W): CA 61.621 61.621 58.828 2.793 RESID 117 (W): CB 26.857 26.857 29.274 -2.417 RESID 117 (W): H 8.209 8.209 7.945 0.264 RESID 118 (M): N 116.542 116.542 117.711 -1.169 RESID 118 (M): C 177.388 177.388 177.191 0.197 RESID 118 (M): CA 59.236 59.236 58.797 0.439 RESID 118 (M): CB 33.926 33.926 32.940 0.986 RESID 118 (M): H 8.444 8.444 8.308 0.136 RESID 119 (T): N 105.059 105.059 108.451 -3.392 RESID 119 (T): C 173.698 173.698 174.614 -0.916 RESID 119 (T): CA 60.733 60.733 61.530 -0.797 RESID 119 (T): CB 69.513 69.513 69.008 0.505 RESID 119 (T): H 7.846 7.846 7.793 0.053 RESID 120 (H): N 123.771 123.771 122.973 0.798 RESID 120 (H): CA 56.833 56.833 56.457 0.376 RESID 120 (H): CB 28.064 28.064 31.017 -2.953 RESID 120 (H): H 7.164 7.164 7.789 -0.625 RESID 121 (N): N 119.903 119.903 119.927 -0.024 RESID 121 (N): C 172.676 172.676 173.329 -0.653 RESID 121 (N): CA 48.856 48.856 50.429 -1.573 RESID 121 (N): CB 39.097 39.097 38.234 0.863 RESID 121 (N): H 7.343 7.343 7.436 -0.093 RESID 123 (P): C 177.534 177.534 176.371 1.163 RESID 123 (P): CA 63.741 63.741 62.926 0.815 RESID 123 (P): CB 31.775 31.775 32.134 -0.359 RESID 124 (I): N 122.849 122.849 122.249 0.600 RESID 124 (I): C 176.283 176.283 174.726 1.557 RESID 124 (I): CA 58.730 58.730 58.198 0.532 RESID 124 (I): CB 37.233 37.233 38.382 -1.149 RESID 124 (I): H 8.169 8.169 8.572 -0.403 RESID 125 (P): C 176.868 176.868 176.997 -0.129 RESID 125 (P): CA 62.385 62.385 62.034 0.351 RESID 125 (P): CB 27.782 27.782 29.998 -2.216 RESID 126 (V): N 116.294 116.294 118.819 -2.525 RESID 126 (V): C 176.590 176.590 177.226 -0.636 RESID 126 (V): CA 65.363 65.363 65.786 -0.423 RESID 126 (V): CB 29.835 29.835 30.743 -0.908 RESID 126 (V): H 8.970 8.970 8.026 0.944 RESID 127 (G): N 106.447 106.447 108.187 -1.740 RESID 127 (G): C 174.703 174.703 175.625 -0.922 RESID 127 (G): CA 46.749 46.749 47.222 -0.473 RESID 127 (G): H 7.652 7.652 8.341 -0.689 RESID 128 (E): N 121.623 121.623 122.039 -0.416 RESID 128 (E): C 179.564 179.564 178.780 0.784 RESID 128 (E): CA 57.803 57.803 58.960 -1.157 RESID 128 (E): CB 28.431 28.431 29.474 -1.043 RESID 128 (E): H 7.487 7.487 7.571 -0.084 RESID 129 (I): N 121.512 121.512 120.080 1.432 RESID 129 (I): C 176.160 176.160 177.320 -1.160 RESID 129 (I): CA 64.812 64.812 64.949 -0.137 RESID 129 (I): CB 37.048 37.048 37.574 -0.526 RESID 129 (I): H 7.989 7.989 7.936 0.053 RESID 130 (Y): N 117.173 117.173 119.467 -2.294 RESID 130 (Y): C 178.253 178.253 177.087 1.166 RESID 130 (Y): CA 55.781 55.781 59.831 -4.051 RESID 130 (Y): CB 35.821 35.821 37.793 -1.972 RESID 130 (Y): H 7.165 7.165 7.634 -0.469 RESID 131 (K): N 116.783 116.783 119.514 -2.731 RESID 131 (K): C 177.704 177.704 178.631 -0.927 RESID 131 (K): CA 59.987 59.987 59.854 0.133 RESID 131 (K): CB 31.065 31.065 32.255 -1.190 RESID 131 (K): H 7.893 7.893 7.788 0.105 RESID 132 (R): N 118.109 118.109 119.961 -1.852 RESID 132 (R): C 179.163 179.163 178.772 0.391 RESID 132 (R): CA 59.443 59.443 59.027 0.416 RESID 132 (R): CB 28.311 28.311 29.501 -1.190 RESID 132 (R): H 7.444 7.444 7.797 -0.353 RESID 133 (W): N 122.208 122.208 118.648 3.560 RESID 133 (W): C 178.412 178.412 178.892 -0.480 RESID 133 (W): CA 57.982 57.982 58.954 -0.972 RESID 133 (W): CB 28.473 28.473 28.486 -0.013 RESID 133 (W): H 7.848 7.848 7.515 0.333 RESID 134 (I): N 119.377 119.377 120.012 -0.635 RESID 134 (I): C 178.229 178.229 178.272 -0.043 RESID 134 (I): CA 64.967 64.967 65.789 -0.822 RESID 134 (I): CB 36.899 36.899 37.465 -0.567 RESID 134 (I): H 8.366 8.366 7.912 0.454 RESID 135 (I): N 121.583 121.583 120.022 1.561 RESID 135 (I): C 178.458 178.458 178.089 0.369 RESID 135 (I): CA 65.759 65.759 65.376 0.383 RESID 135 (I): CB 36.560 36.560 37.694 -1.134 RESID 135 (I): H 8.721 8.721 8.130 0.591 RESID 136 (L): N 122.910 122.910 120.912 1.998 RESID 136 (L): C 180.667 180.667 178.842 1.825 RESID 136 (L): CA 58.390 58.390 58.041 0.349 RESID 136 (L): CB 40.278 40.278 41.377 -1.099 RESID 136 (L): H 8.195 8.195 8.219 -0.024 RESID 137 (G): N 108.295 108.295 107.007 1.288 RESID 137 (G): C 175.559 175.559 176.310 -0.751 RESID 137 (G): CA 47.061 47.061 47.161 -0.100 RESID 137 (G): H 8.105 8.105 8.059 0.046 RESID 138 (L): N 123.082 123.082 122.918 0.164 RESID 138 (L): C 178.850 178.850 178.779 0.071 RESID 138 (L): CA 57.568 57.568 57.775 -0.207 RESID 138 (L): CB 40.986 40.986 40.938 0.048 RESID 138 (L): H 9.333 9.333 8.352 0.981 RESID 139 (N): N 117.938 117.938 118.226 -0.288 RESID 139 (N): C 177.742 177.742 177.664 0.078 RESID 139 (N): CA 56.583 56.583 56.407 0.176 RESID 139 (N): CB 38.574 38.574 38.157 0.417 RESID 139 (N): H 8.607 8.607 8.356 0.251 RESID 140 (K): N 119.634 119.634 120.689 -1.055 RESID 140 (K): C 178.941 178.941 179.155 -0.214 RESID 140 (K): CA 59.532 59.532 58.514 1.018 RESID 140 (K): CB 31.590 31.590 32.084 -0.494 RESID 140 (K): H 7.489 7.489 7.553 -0.064 RESID 141 (I): N 120.495 120.495 119.657 0.838 RESID 141 (I): C 178.242 178.242 177.700 0.542 RESID 141 (I): CA 64.715 64.715 65.459 -0.744 RESID 141 (I): CB 37.361 37.361 38.087 -0.726 RESID 141 (I): H 7.820 7.820 7.818 0.002 RESID 142 (V): N 118.963 118.963 118.844 0.119 RESID 142 (V): C 178.837 178.837 177.715 1.122 RESID 142 (V): CA 65.102 65.102 65.900 -0.798 RESID 142 (V): CB 30.802 30.802 31.688 -0.886 RESID 142 (V): H 8.420 8.420 8.125 0.295 RESID 143 (R): N 118.110 118.110 118.727 -0.617 RESID 143 (R): C 177.905 177.905 177.796 0.109 RESID 143 (R): CA 58.020 58.020 58.870 -0.850 RESID 143 (R): CB 29.103 29.103 30.327 -1.224 RESID 143 (R): H 7.513 7.513 8.018 -0.505 RESID 144 (M): N 118.063 118.063 117.155 0.908 RESID 144 (M): CA 57.002 57.002 56.451 0.551 RESID 144 (M): CB 31.937 31.937 33.198 -1.261 RESID 144 (M): H 7.708 7.708 7.618 0.090 RESID 150 (I): C 175.950 175.950 176.706 -0.756 RESID 150 (I): CA 54.937 54.937 61.644 -6.707 RESID 151 (L): N 121.739 121.739 123.822 -2.083 RESID 151 (L): C 179.081 179.081 177.630 1.451 RESID 151 (L): CA 57.887 57.887 57.571 0.316 RESID 151 (L): CB 40.276 40.276 42.086 -1.810 RESID 151 (L): H 8.088 8.088 8.455 -0.367 RESID 152 (D): N 116.919 116.919 116.301 0.618 RESID 152 (D): CA 54.733 54.733 53.495 1.238 RESID 152 (D): CB 37.577 37.577 41.001 -3.424 RESID 152 (D): H 8.280 8.280 8.461 -0.181 RESID 154 (R): C 175.767 175.767 174.954 0.813 RESID 154 (R): CA 53.765 53.765 54.070 -0.305 RESID 154 (R): CB 31.828 31.828 33.801 -1.973 RESID 155 (Q): N 127.597 127.597 125.961 1.636 RESID 155 (Q): C 177.138 177.138 175.180 1.958 RESID 155 (Q): CA 55.402 55.402 56.009 -0.607 RESID 155 (Q): CB 26.369 26.369 29.526 -3.156 RESID 155 (Q): H 7.702 7.702 7.668 0.034 RESID 156 (G): N 116.971 116.971 112.693 4.278 RESID 156 (G): C 173.487 173.487 174.994 -1.507 RESID 156 (G): CA 44.620 44.620 43.064 1.556 RESID 156 (G): H 9.766 9.766 8.483 1.283 RESID 157 (P): C 177.024 177.024 177.003 0.021 RESID 157 (P): CA 65.236 65.236 64.685 0.551 RESID 158 (K): N 115.398 115.398 114.248 1.150 RESID 158 (K): C 175.647 175.647 175.811 -0.164 RESID 158 (K): CA 53.552 53.552 55.006 -1.454 RESID 158 (K): CB 31.288 31.288 32.873 -1.585 RESID 158 (K): H 8.449 8.449 7.931 0.518 RESID 159 (E): N 126.015 126.015 123.210 2.805 RESID 159 (E): C 174.613 174.613 174.890 -0.277 RESID 159 (E): CA 53.094 53.094 53.988 -0.894 RESID 159 (E): CB 30.960 30.960 29.596 1.364 RESID 159 (E): H 6.965 6.965 7.575 -0.610 RESID 160 (P): C 177.549 177.549 177.251 0.298 RESID 160 (P): CA 62.981 62.981 63.193 -0.212 RESID 160 (P): CB 31.569 31.569 32.198 -0.629 RESID 161 (F): N 128.330 128.330 124.770 3.560 RESID 161 (F): C 176.802 176.802 176.955 -0.153 RESID 161 (F): CA 62.509 62.509 62.358 0.151 RESID 161 (F): CB 38.425 38.425 39.745 -1.320 RESID 161 (F): H 9.365 9.365 9.174 0.191 RESID 162 (R): N 115.935 115.935 117.374 -1.439 RESID 162 (R): C 177.306 177.306 177.300 0.006 RESID 162 (R): CA 59.309 59.309 59.112 0.197 RESID 162 (R): CB 28.973 28.973 29.036 -0.063 RESID 162 (R): H 8.955 8.955 8.307 0.648 RESID 163 (D): N 119.341 119.341 120.597 -1.256 RESID 163 (D): C 178.200 178.200 177.598 0.602 RESID 163 (D): CA 56.673 56.673 56.624 0.049 RESID 163 (D): CB 39.404 39.404 40.902 -1.498 RESID 163 (D): H 6.915 6.915 7.750 -0.835 RESID 164 (Y): N 124.517 124.517 121.506 3.011 RESID 164 (Y): C 176.010 176.010 177.080 -1.070 RESID 164 (Y): CA 59.022 59.022 61.313 -2.291 RESID 164 (Y): CB 37.334 37.334 38.070 -0.736 RESID 164 (Y): H 7.449 7.449 7.578 -0.129 RESID 165 (V): N 120.308 120.308 119.112 1.196 RESID 165 (V): C 177.809 177.809 178.033 -0.224 RESID 165 (V): CA 66.119 66.119 66.877 -0.758 RESID 165 (V): CB 30.516 30.516 30.790 -0.274 RESID 165 (V): H 8.233 8.233 7.973 0.260 RESID 166 (D): N 118.556 118.556 119.569 -1.013 RESID 166 (D): C 178.967 178.967 179.101 -0.134 RESID 166 (D): CA 57.397 57.397 57.519 -0.122 RESID 166 (D): CB 40.402 40.402 40.205 0.197 RESID 166 (D): H 7.477 7.477 7.811 -0.334 RESID 167 (R): N 119.305 119.305 119.878 -0.573 RESID 167 (R): C 179.130 179.130 178.697 0.433 RESID 167 (R): CA 59.632 59.632 59.290 0.342 RESID 167 (R): CB 29.301 29.301 30.269 -0.968 RESID 167 (R): H 7.763 7.763 7.920 -0.157 RESID 168 (F): N 124.615 124.615 121.872 2.743 RESID 168 (F): CA 61.879 61.879 61.173 0.706 RESID 168 (F): H 8.964 8.964 8.610 0.354 RESID 193 (N): C 175.073 175.073 173.849 1.224 RESID 193 (N): CA 52.412 52.412 52.186 0.226 RESID 193 (N): CB 37.527 37.527 39.567 -2.040 RESID 194 (A): N 124.930 124.930 122.220 2.710 RESID 194 (A): C 175.707 175.707 176.003 -0.296 RESID 194 (A): CA 51.299 51.299 52.077 -0.778 RESID 194 (A): CB 17.885 17.885 19.668 -1.783 RESID 194 (A): H 7.170 7.170 7.392 -0.222 RESID 195 (N): N 119.594 119.594 117.832 1.762 RESID 195 (N): C 172.979 172.979 175.342 -2.363 RESID 195 (N): CA 50.967 50.967 52.123 -1.156 RESID 195 (N): CB 34.808 34.808 37.917 -3.109 RESID 195 (N): H 8.983 8.983 8.245 0.738 RESID 196 (P): C 178.957 178.957 177.958 0.999 RESID 196 (P): CA 66.313 66.313 66.026 0.287 RESID 196 (P): CB 31.188 31.188 31.818 -0.630 RESID 197 (D): N 115.874 115.874 116.861 -0.987 RESID 197 (D): C 179.114 179.114 178.226 0.888 RESID 197 (D): CA 56.882 56.882 56.574 0.308 RESID 197 (D): CB 40.320 40.320 40.600 -0.280 RESID 197 (D): H 7.625 7.625 9.411 -1.786 RESID 198 (C): N 116.924 116.924 119.197 -2.273 RESID 198 (C): C 176.465 176.465 176.097 0.368 RESID 198 (C): CA 63.169 63.169 61.774 1.395 RESID 198 (C): CB 27.167 27.167 28.201 -1.034 RESID 198 (C): H 8.464 8.464 7.749 0.715 RESID 199 (K): N 122.133 122.133 120.680 1.453 RESID 199 (K): C 178.115 178.115 178.296 -0.181 RESID 199 (K): CA 60.964 60.964 60.158 0.806 RESID 199 (K): CB 31.361 31.361 32.238 -0.877 RESID 199 (K): H 9.412 9.412 8.466 0.946 RESID 200 (T): N 113.262 113.262 115.087 -1.825 RESID 200 (T): C 176.415 176.415 176.414 0.001 RESID 200 (T): CA 66.219 66.219 66.439 -0.220 RESID 200 (T): CB 68.297 68.297 68.473 -0.176 RESID 200 (T): H 7.494 7.494 7.603 -0.109 RESID 201 (I): N 122.732 122.732 120.359 2.373 RESID 201 (I): C 178.415 178.415 177.951 0.464 RESID 201 (I): CA 63.967 63.967 64.291 -0.324 RESID 201 (I): CB 37.242 37.242 37.786 -0.544 RESID 201 (I): H 6.728 6.728 7.106 -0.378 RESID 202 (L): N 119.251 119.251 120.384 -1.133 RESID 202 (L): C 180.658 180.658 178.944 1.714 RESID 202 (L): CA 57.064 57.064 57.699 -0.635 RESID 202 (L): CB 40.987 40.987 41.424 -0.437 RESID 202 (L): H 8.385 8.385 8.459 -0.074 RESID 203 (K): N 119.240 119.240 118.565 0.675 RESID 203 (K): C 178.347 178.347 177.092 1.255 RESID 203 (K): CA 58.297 58.297 57.945 0.352 RESID 203 (K): CB 30.704 30.704 32.538 -1.834 RESID 203 (K): H 8.395 8.395 8.459 -0.064 RESID 204 (A): N 120.584 120.584 121.077 -0.493 RESID 204 (A): C 178.811 178.811 177.588 1.223 RESID 204 (A): CA 52.939 52.939 51.771 1.168 RESID 204 (A): CB 17.462 17.462 19.313 -1.851 RESID 204 (A): H 7.115 7.115 7.419 -0.304 RESID 205 (L): N 118.684 118.684 120.265 -1.581 RESID 205 (L): C 178.468 178.468 177.483 0.985 RESID 205 (L): CA 55.890 55.890 54.114 1.776 RESID 205 (L): CB 41.404 41.404 42.802 -1.398 RESID 205 (L): H 7.352 7.352 7.186 0.166 RESID 206 (G): N 104.984 104.984 107.535 -2.551 RESID 206 (G): C 171.732 171.732 175.018 -3.286 RESID 206 (G): CA 43.912 43.912 44.324 -0.412 RESID 206 (G): H 7.381 7.381 8.386 -1.005 RESID 207 (P): C 178.227 178.227 177.606 0.621 RESID 207 (P): CA 63.017 63.017 63.919 -0.902 RESID 207 (P): CB 30.945 30.945 32.105 -1.160 RESID 208 (G): N 110.320 110.320 106.812 3.508 RESID 208 (G): C 174.622 174.622 173.971 0.651 RESID 208 (G): CA 44.911 44.911 44.153 0.758 RESID 208 (G): H 8.686 8.686 8.082 0.604 RESID 209 (A): N 123.707 123.707 124.274 -0.567 RESID 209 (A): C 177.737 177.737 177.332 0.405 RESID 209 (A): CA 52.003 52.003 52.151 -0.148 RESID 209 (A): CB 18.744 18.744 19.353 -0.609 RESID 209 (A): H 7.150 7.150 7.735 -0.585 RESID 210 (T): N 113.619 113.619 114.398 -0.779 RESID 210 (T): C 175.876 175.876 175.935 -0.059 RESID 210 (T): CA 60.024 60.024 61.361 -1.337 RESID 210 (T): CB 70.901 70.901 70.088 0.813 RESID 210 (T): H 8.527 8.527 8.043 0.484 RESID 211 (L): N 122.955 122.955 123.135 -0.180 RESID 211 (L): C 179.156 179.156 179.030 0.126 RESID 211 (L): CA 57.708 57.708 59.011 -1.303 RESID 211 (L): CB 40.105 40.105 41.655 -1.550 RESID 211 (L): H 8.744 8.744 8.699 0.045 RESID 212 (E): N 117.895 117.895 118.957 -1.062 RESID 212 (E): C 179.562 179.562 178.755 0.807 RESID 212 (E): CA 59.890 59.890 59.824 0.066 RESID 212 (E): CB 28.175 28.175 29.247 -1.072 RESID 212 (E): H 8.475 8.475 8.829 -0.354 RESID 213 (E): N 120.952 120.952 119.718 1.234 RESID 213 (E): C 180.145 180.145 179.209 0.936 RESID 213 (E): CA 58.972 58.972 59.103 -0.132 RESID 213 (E): CB 28.702 28.702 29.524 -0.822 RESID 213 (E): H 7.697 7.697 7.594 0.103 RESID 214 (M): N 120.336 120.336 118.855 1.481 RESID 214 (M): C 177.479 177.479 178.576 -1.097 RESID 214 (M): CA 59.799 59.799 59.932 -0.133 RESID 214 (M): CB 32.189 32.189 32.708 -0.519 RESID 214 (M): H 8.425 8.425 8.347 0.078 RESID 215 (M): N 117.288 117.288 118.085 -0.797 RESID 215 (M): C 179.727 179.727 178.672 1.055 RESID 215 (M): CA 58.940 58.940 59.833 -0.893 RESID 215 (M): CB 31.779 31.779 32.505 -0.726 RESID 215 (M): H 8.724 8.724 8.447 0.277 RESID 216 (T): N 117.071 117.071 115.840 1.231 RESID 216 (T): C 176.723 176.723 177.207 -0.484 RESID 216 (T): CA 66.075 66.075 66.393 -0.318 RESID 216 (T): CB 68.086 68.086 68.806 -0.720 RESID 216 (T): H 8.249 8.249 7.932 0.317 RESID 217 (A): N 123.326 123.326 124.549 -1.223 RESID 217 (A): C 179.598 179.598 178.456 1.142 RESID 217 (A): CA 54.428 54.428 54.349 0.079 RESID 217 (A): CB 18.026 18.026 18.577 -0.551 RESID 217 (A): H 7.888 7.888 8.088 -0.200 RESID 218 (C): N 111.345 111.345 116.226 -4.881 RESID 218 (C): C 175.569 175.569 173.946 1.623 RESID 218 (C): CA 59.945 59.945 58.297 1.648 RESID 218 (C): CB 27.627 27.627 28.304 -0.677 RESID 218 (C): H 7.323 7.323 7.682 -0.359 RESID 219 (Q): N 122.489 122.489 121.620 0.869 RESID 219 (Q): C 176.515 176.515 176.333 0.182 RESID 219 (Q): CA 57.867 57.867 57.288 0.579 RESID 219 (Q): CB 27.685 27.685 28.926 -1.241 RESID 219 (Q): H 7.449 7.449 7.408 0.041 RESID 220 (G): N 109.961 109.961 114.210 -4.249 RESID 220 (G): C 174.537 174.537 174.074 0.463 RESID 220 (G): CA 44.908 44.908 45.456 -0.548 RESID 220 (G): H 8.537 8.537 8.724 -0.187 N HA C CA CB H RESID 3 (V): -0.307 ----- -0.195 -1.706 -2.340 -0.095 RESID 4 (Q): 0.447 ----- 1.217 0.431 -0.027 -0.177 RESID 5 (N): 2.976 ----- 0.169 -1.840 -0.919 -0.126 RESID 6 (L): -2.616 ----- 0.134 -0.300 -0.684 -0.580 RESID 7 (Q): -0.158 ----- -0.084 0.273 -1.253 -0.667 RESID 8 (G): 1.242 ----- 0.224 -0.155 ----- 0.384 RESID 9 (Q): 1.189 ----- -0.414 -1.251 -0.514 -0.173 RESID 10 (M): -1.553 ----- -0.636 -0.715 -0.666 -0.249 RESID 11 (V): 1.679 ----- -0.180 -0.019 -0.646 0.079 RESID 12 (H): 0.478 ----- ----- 1.018 0.841 0.024 RESID 13 (Q): -1.442 ----- -0.512 -0.445 0.707 0.047 RESID 14 (A): -0.968 ----- 0.308 -0.395 -1.610 0.012 RESID 15 (I): -0.875 ----- -1.960 -0.076 -0.640 -0.276 RESID 16 (S): 0.849 ----- -0.315 -0.667 -1.106 -0.044 RESID 17 (P): ----- ----- 0.838 -0.051 -0.640 ----- RESID 18 (R): 0.141 ----- 0.854 -0.014 -0.782 0.249 RESID 19 (T): 1.262 ----- -0.737 -0.659 -0.857 0.337 RESID 20 (L): -1.156 ----- 0.202 -0.479 -1.575 -0.481 RESID 21 (N): -1.295 ----- -0.152 -1.062 -0.550 0.151 RESID 22 (A): -1.274 ----- ----- -0.625 -0.708 -0.349 RESID 23 (W): ----- ----- -2.081 -1.865 ----- ----- RESID 24 (V): -1.469 ----- 0.701 1.492 -0.575 0.056 RESID 25 (K): -2.925 ----- -0.067 -1.127 -1.516 0.134 RESID 26 (V): ----- ----- -0.583 -1.019 ----- ----- RESID 27 (V): 1.571 ----- 1.674 -0.691 ----- -0.077 RESID 28 (E): 1.060 ----- -0.712 -0.468 -0.530 0.619 RESID 29 (E): -1.878 ----- -0.178 0.002 -0.477 -0.002 RESID 30 (K): -3.524 ----- 1.035 0.947 1.535 0.047 RESID 31 (A): -0.109 ----- -2.839 -1.791 -1.898 0.410 RESID 32 (F): -1.987 ----- 0.059 1.276 -1.483 -1.224 RESID 33 (S): -4.215 ----- -0.903 -1.334 -0.343 -0.508 RESID 34 (P): ----- ----- 0.046 0.333 -1.053 ----- RESID 35 (E): -1.443 ----- -1.021 -0.604 0.133 -0.254 RESID 36 (V): -2.045 ----- -1.118 -1.688 -0.588 0.230 RESID 37 (I): -0.935 ----- 0.415 0.027 -1.394 -0.087 RESID 38 (P): ----- ----- 1.166 -0.992 -1.940 ----- RESID 39 (M): -0.231 ----- -1.012 0.514 -0.431 -0.511 RESID 40 (F): -0.143 ----- 1.483 -0.402 -1.285 -0.211 RESID 41 (S): -1.159 ----- -0.774 0.539 ----- 0.217 RESID 42 (A): -2.998 ----- 0.101 -0.345 -1.203 0.149 RESID 43 (L): ----- ----- -1.657 -1.217 ----- ----- RESID 44 (S): -1.979 ----- 0.235 -0.206 -0.061 -0.462 RESID 45 (E): 1.707 ----- 0.533 -0.154 -1.002 -0.195 RESID 46 (G): 5.343 ----- 0.527 -0.009 ----- 0.640 RESID 47 (A): -4.247 ----- 1.243 0.678 -0.079 -0.025 RESID 48 (T): -6.111 ----- -0.021 -0.084 0.117 0.627 RESID 49 (P): ----- ----- -1.491 0.522 -1.815 ----- RESID 50 (Q): -0.997 ----- 1.125 0.689 0.115 -0.078 RESID 51 (D): 0.128 ----- -0.859 -0.103 0.194 0.214 RESID 52 (L): 1.015 ----- 0.080 -0.265 -2.411 -0.333 RESID 53 (N): 1.188 ----- 0.637 0.118 -0.638 0.196 RESID 54 (T): 1.878 ----- 0.453 -0.002 -0.992 0.378 RESID 55 (M): 0.588 ----- 0.178 2.125 0.673 -0.156 RESID 56 (L): 1.106 ----- -0.661 0.342 -1.170 0.494 RESID 57 (N): -1.709 ----- -1.076 -1.306 -0.850 -0.232 RESID 58 (T): -3.450 ----- -0.628 -1.719 -0.307 -0.266 RESID 59 (V): 4.974 ----- -0.742 1.935 -0.976 -0.255 RESID 60 (G): 2.223 ----- -0.776 -2.410 ----- 0.689 RESID 61 (G): 0.430 ----- -1.475 -1.084 ----- -0.180 RESID 62 (H): -2.499 ----- ----- -0.454 0.495 0.495 RESID 63 (Q): -5.863 ----- 1.456 0.465 -1.388 0.381 RESID 64 (A): 0.441 ----- 1.544 0.014 -1.015 0.109 RESID 65 (A): 0.327 ----- -0.042 -0.677 -1.130 -0.294 RESID 66 (M): -2.863 ----- 1.166 -1.864 -2.262 -0.167 RESID 67 (Q): 0.942 ----- -0.027 -0.338 -1.307 -0.014 RESID 68 (M): 1.166 ----- 0.718 0.918 -0.236 -0.145 RESID 69 (L): 3.088 ----- -0.461 0.452 -0.512 -0.188 RESID 70 (K): -0.839 ----- 0.185 -0.972 -1.520 -0.076 RESID 71 (E): 1.013 ----- 0.105 -0.346 -1.146 0.199 RESID 72 (T): 1.275 ----- -0.433 -0.217 -0.460 0.093 RESID 73 (I): 0.135 ----- -0.650 -0.227 -0.742 -0.370 RESID 74 (N): -1.047 ----- 0.904 -1.242 -1.520 -0.369 RESID 75 (E): 2.107 ----- 0.645 -0.291 -0.858 0.014 RESID 76 (E): 1.919 ----- 0.933 -0.653 -2.260 -0.073 RESID 77 (A): 3.013 ----- -0.703 -0.468 -1.343 0.309 RESID 78 (A): -0.840 ----- 1.351 -0.796 -1.394 -0.242 RESID 79 (E): 2.884 ----- -0.048 -0.590 -1.292 0.063 RESID 80 (W): -1.461 ----- 1.719 0.331 -0.757 -0.442 RESID 81 (D): 0.890 ----- 0.575 -0.080 -1.866 0.015 RESID 82 (R): 2.050 ----- 0.067 0.201 -0.632 0.419 RESID 83 (L): -0.467 ----- -1.122 -1.417 -1.141 -0.255 RESID 84 (H): 1.502 ----- ----- -0.020 -2.888 -0.177 RESID 85 (P): ----- ----- -0.336 -0.059 -1.359 ----- RESID 86 (V): -1.319 ----- 0.726 -1.569 -0.146 -0.281 RESID 87 (H): 0.621 ----- ----- -0.093 -2.036 0.335 RESID 88 (A): -1.671 ----- -0.216 -0.492 -0.683 0.005 RESID 89 (G): 1.523 ----- -1.462 -0.469 ----- 0.732 RESID 90 (P): ----- ----- 0.836 -0.273 -1.219 ----- RESID 91 (I): 5.450 ----- -0.072 -0.298 -1.224 0.291 RESID 92 (A): 1.069 ----- -2.073 -0.854 -1.270 -0.587 RESID 93 (P): ----- ----- 0.935 -1.054 -1.231 ----- RESID 94 (G): 7.765 ----- 0.524 0.089 ----- 0.475 RESID 95 (Q): 1.368 ----- 0.477 -0.438 -2.220 0.045 RESID 96 (M): 1.342 ----- 1.174 -0.430 -1.311 -0.054 RESID 97 (R): -2.342 ----- -0.947 -1.733 -2.112 0.129 RESID 98 (E): -2.321 ----- -0.430 -1.058 -0.695 -0.149 RESID 99 (P): ----- ----- 0.360 0.179 ----- ----- RESID 100 (R): 1.177 ----- -0.056 -0.955 -1.461 1.174 RESID 101 (G): 8.098 ----- 0.202 0.440 ----- 2.344 RESID 102 (S): -0.519 ----- 0.865 -0.631 -0.848 0.760 RESID 103 (D): -0.622 ----- 1.625 -0.651 0.311 -0.086 RESID 104 (I): 6.916 ----- -3.734 1.000 -1.645 -0.107 RESID 105 (A): -5.675 ----- -0.328 -1.478 -1.550 -0.651 RESID 106 (G): -4.183 ----- -1.539 -0.926 ----- -0.398 RESID 107 (T): -1.665 ----- 1.590 -1.076 -0.911 0.253 RESID 108 (T): -8.339 ----- 0.168 -1.210 -0.723 -0.536 RESID 109 (S): -3.580 ----- 0.554 -2.987 0.325 -0.685 RESID 110 (T): 0.259 ----- 0.096 -1.275 0.157 0.546 RESID 111 (L): 0.416 ----- -0.606 -1.001 -0.755 0.164 RESID 112 (Q): -1.572 ----- 1.355 -0.596 -0.995 -0.596 RESID 113 (E): 1.637 ----- -1.225 -0.736 -0.995 0.029 RESID 114 (Q): -1.254 ----- -0.526 0.272 -1.942 -0.217 RESID 115 (I): -1.559 ----- 1.417 0.179 -0.339 -0.038 RESID 116 (G): 3.353 ----- -0.571 -0.141 ----- -0.089 RESID 117 (W): -1.489 ----- 0.297 2.793 -2.417 0.264 RESID 118 (M): -1.169 ----- 0.197 0.439 0.986 0.136 RESID 119 (T): -3.392 ----- -0.916 -0.797 0.505 0.053 RESID 120 (H): 0.798 ----- ----- 0.376 -2.953 -0.625 RESID 121 (N): -0.024 ----- -0.653 -1.573 0.863 -0.093 RESID 123 (P): ----- ----- 1.163 0.815 -0.359 ----- RESID 124 (I): 0.600 ----- 1.557 0.532 -1.149 -0.403 RESID 125 (P): ----- ----- -0.129 0.351 -2.216 ----- RESID 126 (V): -2.525 ----- -0.636 -0.423 -0.908 0.944 RESID 127 (G): -1.740 ----- -0.922 -0.473 ----- -0.689 RESID 128 (E): -0.416 ----- 0.784 -1.157 -1.043 -0.084 RESID 129 (I): 1.432 ----- -1.160 -0.137 -0.526 0.053 RESID 130 (Y): -2.294 ----- 1.166 -4.051 -1.972 -0.469 RESID 131 (K): -2.731 ----- -0.927 0.133 -1.190 0.105 RESID 132 (R): -1.852 ----- 0.391 0.416 -1.190 -0.353 RESID 133 (W): 3.560 ----- -0.480 -0.972 -0.013 0.333 RESID 134 (I): -0.635 ----- -0.043 -0.822 -0.567 0.454 RESID 135 (I): 1.561 ----- 0.369 0.383 -1.134 0.591 RESID 136 (L): 1.998 ----- 1.825 0.349 -1.099 -0.024 RESID 137 (G): 1.288 ----- -0.751 -0.100 ----- 0.046 RESID 138 (L): 0.164 ----- 0.071 -0.207 0.048 0.981 RESID 139 (N): -0.288 ----- 0.078 0.176 0.417 0.251 RESID 140 (K): -1.055 ----- -0.214 1.018 -0.494 -0.064 RESID 141 (I): 0.838 ----- 0.542 -0.744 -0.726 0.002 RESID 142 (V): 0.119 ----- 1.122 -0.798 -0.886 0.295 RESID 143 (R): -0.617 ----- 0.109 -0.850 -1.224 -0.505 RESID 144 (M): 0.908 ----- ----- 0.551 -1.261 0.090 RESID 150 (I): ----- ----- -0.756 -6.707 ----- ----- RESID 151 (L): -2.083 ----- 1.451 0.316 -1.810 -0.367 RESID 152 (D): 0.618 ----- ----- 1.238 -3.424 -0.181 RESID 154 (R): ----- ----- 0.813 -0.305 -1.973 ----- RESID 155 (Q): 1.636 ----- 1.958 -0.607 -3.156 0.034 RESID 156 (G): 4.278 ----- -1.507 1.556 ----- 1.283 RESID 157 (P): ----- ----- 0.021 0.551 ----- ----- RESID 158 (K): 1.150 ----- -0.164 -1.454 -1.585 0.518 RESID 159 (E): 2.805 ----- -0.277 -0.894 1.364 -0.610 RESID 160 (P): ----- ----- 0.298 -0.212 -0.629 ----- RESID 161 (F): 3.560 ----- -0.153 0.151 -1.320 0.191 RESID 162 (R): -1.439 ----- 0.006 0.197 -0.063 0.648 RESID 163 (D): -1.256 ----- 0.602 0.049 -1.498 -0.835 RESID 164 (Y): 3.011 ----- -1.070 -2.291 -0.736 -0.129 RESID 165 (V): 1.196 ----- -0.224 -0.758 -0.274 0.260 RESID 166 (D): -1.013 ----- -0.134 -0.122 0.197 -0.334 RESID 167 (R): -0.573 ----- 0.433 0.342 -0.968 -0.157 RESID 168 (F): 2.743 ----- ----- 0.706 ----- 0.354 RESID 193 (N): ----- ----- 1.224 0.226 -2.040 ----- RESID 194 (A): 2.710 ----- -0.296 -0.778 -1.783 -0.222 RESID 195 (N): 1.762 ----- -2.363 -1.156 -3.109 0.738 RESID 196 (P): ----- ----- 0.999 0.287 -0.630 ----- RESID 197 (D): -0.987 ----- 0.888 0.308 -0.280 -1.786 RESID 198 (C): -2.273 ----- 0.368 1.395 -1.034 0.715 RESID 199 (K): 1.453 ----- -0.181 0.806 -0.877 0.946 RESID 200 (T): -1.825 ----- 0.001 -0.220 -0.176 -0.109 RESID 201 (I): 2.373 ----- 0.464 -0.324 -0.544 -0.378 RESID 202 (L): -1.133 ----- 1.714 -0.635 -0.437 -0.074 RESID 203 (K): 0.675 ----- 1.255 0.352 -1.834 -0.064 RESID 204 (A): -0.493 ----- 1.223 1.168 -1.851 -0.304 RESID 205 (L): -1.581 ----- 0.985 1.776 -1.398 0.166 RESID 206 (G): -2.551 ----- -3.286 -0.412 ----- -1.005 RESID 207 (P): ----- ----- 0.621 -0.902 -1.160 ----- RESID 208 (G): 3.508 ----- 0.651 0.758 ----- 0.604 RESID 209 (A): -0.567 ----- 0.405 -0.148 -0.609 -0.585 RESID 210 (T): -0.779 ----- -0.059 -1.337 0.813 0.484 RESID 211 (L): -0.180 ----- 0.126 -1.303 -1.550 0.045 RESID 212 (E): -1.062 ----- 0.807 0.066 -1.072 -0.354 RESID 213 (E): 1.234 ----- 0.936 -0.132 -0.822 0.103 RESID 214 (M): 1.481 ----- -1.097 -0.133 -0.519 0.078 RESID 215 (M): -0.797 ----- 1.055 -0.893 -0.726 0.277 RESID 216 (T): 1.231 ----- -0.484 -0.318 -0.720 0.317 RESID 217 (A): -1.223 ----- 1.142 0.079 -0.551 -0.200 RESID 218 (C): -4.881 ----- 1.623 1.648 -0.677 -0.359 RESID 219 (Q): 0.869 ----- 0.182 0.579 -1.241 0.041 RESID 220 (G): -4.249 ----- 0.463 -0.548 ----- -0.187 DATA CS_STAT_INFO N RMS: 2.439 ppm Count: 168 Average Difference: 0.031 +/- 2.446 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.979 ppm Count: 179 Average Difference: -0.058 +/- 0.980 ppm DATA CS_STAT_INFO CA RMS: 1.068 ppm Count: 188 Average Difference: 0.315 +/- 1.023 ppm DATA CS_STAT_INFO CB RMS: 1.300 ppm Count: 164 Average Difference: 0.950 +/- 0.890 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 168 Average Difference: -0.011 +/- 0.467 ppm ############################################################################ For conformer 95: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 117.390 4.407 RESID 2 (I): C 175.076 175.076 174.968 0.108 RESID 2 (I): CA 60.065 60.065 59.587 0.478 RESID 2 (I): CB 36.922 36.922 40.925 -4.003 RESID 2 (I): H 8.833 8.833 7.923 0.910 RESID 3 (V): N 123.386 123.386 120.190 3.196 RESID 3 (V): C 173.600 173.600 173.770 -0.170 RESID 3 (V): CA 58.889 58.889 60.031 -1.142 RESID 3 (V): CB 34.329 34.329 35.741 -1.412 RESID 3 (V): H 8.866 8.866 8.917 -0.051 RESID 4 (Q): N 122.509 122.509 122.849 -0.340 RESID 4 (Q): C 176.878 176.878 175.654 1.224 RESID 4 (Q): CA 54.598 54.598 54.486 0.112 RESID 4 (Q): CB 29.830 29.830 30.551 -0.721 RESID 4 (Q): H 8.295 8.295 8.330 -0.035 RESID 5 (N): N 124.919 124.919 123.489 1.430 RESID 5 (N): C 177.265 177.265 177.603 -0.338 RESID 5 (N): CA 50.735 50.735 53.327 -2.592 RESID 5 (N): CB 38.044 38.044 39.580 -1.536 RESID 5 (N): H 8.826 8.826 8.871 -0.045 RESID 6 (L): N 119.054 119.054 122.750 -3.696 RESID 6 (L): C 178.117 178.117 177.783 0.334 RESID 6 (L): CA 57.091 57.091 57.317 -0.226 RESID 6 (L): CB 40.486 40.486 41.408 -0.922 RESID 6 (L): H 8.122 8.122 8.746 -0.624 RESID 7 (Q): N 116.418 116.418 116.204 0.214 RESID 7 (Q): C 176.219 176.219 176.281 -0.062 RESID 7 (Q): CA 55.744 55.744 55.737 0.007 RESID 7 (Q): CB 27.704 27.704 28.448 -0.744 RESID 7 (Q): H 7.508 7.508 8.370 -0.862 RESID 8 (G): N 108.195 108.195 105.946 2.249 RESID 8 (G): C 174.173 174.173 174.053 0.120 RESID 8 (G): CA 44.989 44.989 45.162 -0.173 RESID 8 (G): H 8.030 8.030 7.576 0.454 RESID 9 (Q): N 120.479 120.479 119.285 1.194 RESID 9 (Q): C 175.131 175.131 175.541 -0.410 RESID 9 (Q): CA 53.889 53.889 55.137 -1.248 RESID 9 (Q): CB 28.735 28.735 29.220 -0.485 RESID 9 (Q): H 7.856 7.856 8.031 -0.175 RESID 10 (M): N 121.290 121.290 122.994 -1.704 RESID 10 (M): C 175.928 175.928 175.867 0.061 RESID 10 (M): CA 53.759 53.759 54.384 -0.625 RESID 10 (M): CB 30.347 30.347 30.988 -0.641 RESID 10 (M): H 8.403 8.403 8.580 -0.177 RESID 11 (V): N 120.364 120.364 124.426 -4.062 RESID 11 (V): C 174.208 174.208 174.029 0.179 RESID 11 (V): CA 59.235 59.235 58.912 0.323 RESID 11 (V): CB 34.606 34.606 36.429 -1.823 RESID 11 (V): H 9.036 9.036 9.009 0.027 RESID 12 (H): N 121.877 121.877 123.751 -1.874 RESID 12 (H): CA 56.827 56.827 55.778 1.049 RESID 12 (H): CB 31.713 31.713 30.574 1.139 RESID 12 (H): H 8.642 8.642 8.471 0.171 RESID 13 (Q): N 126.102 126.102 126.905 -0.803 RESID 13 (Q): C 173.703 173.703 174.019 -0.316 RESID 13 (Q): CA 53.626 53.626 54.207 -0.581 RESID 13 (Q): CB 31.524 31.524 30.966 0.558 RESID 13 (Q): H 7.905 7.905 7.839 0.066 RESID 14 (A): N 125.798 125.798 128.891 -3.093 RESID 14 (A): C 178.115 178.115 178.093 0.022 RESID 14 (A): CA 51.739 51.739 52.425 -0.686 RESID 14 (A): CB 18.009 18.009 19.620 -1.611 RESID 14 (A): H 8.248 8.248 8.477 -0.229 RESID 15 (I): N 121.853 121.853 123.191 -1.338 RESID 15 (I): C 174.670 174.670 176.339 -1.669 RESID 15 (I): CA 61.604 61.604 62.149 -0.545 RESID 15 (I): CB 37.613 37.613 38.173 -0.560 RESID 15 (I): H 8.207 8.207 8.445 -0.238 RESID 16 (S): N 123.681 123.681 123.442 0.239 RESID 16 (S): C 174.298 174.298 174.356 -0.058 RESID 16 (S): CA 55.823 55.823 57.398 -1.575 RESID 16 (S): CB 63.057 63.057 63.457 -0.400 RESID 16 (S): H 8.391 8.391 8.204 0.187 RESID 17 (P): C 178.827 178.827 177.737 1.090 RESID 17 (P): CA 65.038 65.038 65.434 -0.396 RESID 17 (P): CB 31.142 31.142 31.755 -0.613 RESID 18 (R): N 116.467 116.467 116.757 -0.290 RESID 18 (R): C 179.351 179.351 178.550 0.801 RESID 18 (R): CA 58.853 58.853 58.936 -0.083 RESID 18 (R): CB 28.926 28.926 28.979 -0.053 RESID 18 (R): H 7.914 7.914 8.852 -0.938 RESID 19 (T): N 119.838 119.838 115.412 4.426 RESID 19 (T): C 175.796 175.796 176.648 -0.852 RESID 19 (T): CA 65.919 65.919 65.578 0.341 RESID 19 (T): CB 67.762 67.762 68.658 -0.896 RESID 19 (T): H 7.620 7.620 7.267 0.353 RESID 20 (L): N 121.383 121.383 123.680 -2.297 RESID 20 (L): C 178.591 178.591 178.617 -0.026 RESID 20 (L): CA 57.802 57.802 58.226 -0.424 RESID 20 (L): CB 40.426 40.426 41.887 -1.461 RESID 20 (L): H 7.963 7.963 8.505 -0.542 RESID 21 (N): N 116.284 116.284 117.480 -1.196 RESID 21 (N): C 177.526 177.526 177.857 -0.331 RESID 21 (N): CA 55.679 55.679 55.966 -0.287 RESID 21 (N): CB 37.657 37.657 37.833 -0.176 RESID 21 (N): H 8.518 8.518 8.396 0.122 RESID 22 (A): N 122.464 122.464 123.672 -1.208 RESID 22 (A): CA 54.486 54.486 55.189 -0.703 RESID 22 (A): CB 17.409 17.409 18.189 -0.779 RESID 22 (A): H 7.686 7.686 8.011 -0.325 RESID 23 (W): C 175.906 175.906 178.019 -2.113 RESID 23 (W): CA 58.118 58.118 59.940 -1.822 RESID 24 (V): N 118.364 118.364 119.389 -1.025 RESID 24 (V): C 178.306 178.306 177.894 0.412 RESID 24 (V): CA 66.121 66.121 64.787 1.334 RESID 24 (V): CB 30.675 30.675 31.254 -0.579 RESID 24 (V): H 8.211 8.211 8.241 -0.030 RESID 25 (K): N 118.058 118.058 120.238 -2.180 RESID 25 (K): C 178.704 178.704 178.989 -0.285 RESID 25 (K): CA 58.386 58.386 58.815 -0.429 RESID 25 (K): CB 30.792 30.792 32.111 -1.319 RESID 25 (K): H 7.664 7.664 7.604 0.060 RESID 26 (V): C 177.469 177.469 177.972 -0.503 RESID 26 (V): CA 65.601 65.601 66.623 -1.022 RESID 27 (V): N 120.450 120.450 119.256 1.194 RESID 27 (V): C 179.017 179.017 177.816 1.201 RESID 27 (V): CA 65.332 65.332 66.057 -0.725 RESID 27 (V): H 7.267 7.267 7.437 -0.170 RESID 28 (E): N 120.013 120.013 118.750 1.263 RESID 28 (E): C 178.548 178.548 179.502 -0.954 RESID 28 (E): CA 58.829 58.829 59.349 -0.520 RESID 28 (E): CB 28.996 28.996 29.380 -0.384 RESID 28 (E): H 8.152 8.152 7.594 0.558 RESID 29 (E): N 116.341 116.341 118.362 -2.021 RESID 29 (E): C 178.425 178.425 178.512 -0.087 RESID 29 (E): CA 58.074 58.074 58.087 -0.013 RESID 29 (E): CB 29.963 29.963 30.356 -0.393 RESID 29 (E): H 8.016 8.016 8.055 -0.039 RESID 30 (K): N 115.917 115.917 119.550 -3.633 RESID 30 (K): C 176.723 176.723 175.673 1.050 RESID 30 (K): CA 54.979 54.979 54.090 0.889 RESID 30 (K): CB 31.428 31.428 29.983 1.445 RESID 30 (K): H 8.305 8.305 8.266 0.039 RESID 31 (A): N 123.568 123.568 123.668 -0.100 RESID 31 (A): C 174.002 174.002 176.972 -2.970 RESID 31 (A): CA 52.659 52.659 54.470 -1.811 RESID 31 (A): CB 16.561 16.561 18.346 -1.785 RESID 31 (A): H 7.776 7.776 7.442 0.334 RESID 32 (F): N 113.734 113.734 117.185 -3.451 RESID 32 (F): C 174.655 174.655 174.505 0.150 RESID 32 (F): CA 57.609 57.609 56.138 1.471 RESID 32 (F): CB 36.684 36.684 38.413 -1.729 RESID 32 (F): H 7.165 7.165 7.676 -0.511 RESID 33 (S): N 114.771 114.771 118.655 -3.884 RESID 33 (S): C 173.330 173.330 174.418 -1.088 RESID 33 (S): CA 56.575 56.575 57.266 -0.691 RESID 33 (S): CB 62.710 62.710 63.587 -0.877 RESID 33 (S): H 7.103 7.103 7.522 -0.419 RESID 34 (P): C 178.587 178.587 178.219 0.368 RESID 34 (P): CA 65.758 65.758 65.262 0.496 RESID 34 (P): CB 30.853 30.853 31.767 -0.914 RESID 35 (E): N 116.146 116.146 118.430 -2.284 RESID 35 (E): C 177.344 177.344 178.157 -0.813 RESID 35 (E): CA 58.325 58.325 58.854 -0.529 RESID 35 (E): CB 28.896 28.896 29.276 -0.379 RESID 35 (E): H 8.524 8.524 8.387 0.137 RESID 36 (V): N 117.234 117.234 119.322 -2.088 RESID 36 (V): C 176.812 176.812 177.985 -1.173 RESID 36 (V): CA 64.662 64.662 66.039 -1.377 RESID 36 (V): CB 30.815 30.815 31.834 -1.019 RESID 36 (V): H 8.182 8.182 7.903 0.279 RESID 37 (I): N 119.576 119.576 120.678 -1.102 RESID 37 (I): C 175.364 175.364 175.070 0.294 RESID 37 (I): CA 67.294 67.294 66.418 0.876 RESID 37 (I): CB 34.073 34.073 35.175 -1.103 RESID 37 (I): H 7.438 7.438 7.602 -0.164 RESID 38 (P): C 180.208 180.208 179.062 1.146 RESID 38 (P): CA 64.949 64.949 65.892 -0.943 RESID 38 (P): CB 29.647 29.647 31.535 -1.889 RESID 39 (M): N 116.366 116.366 116.617 -0.251 RESID 39 (M): C 177.328 177.328 178.353 -1.025 RESID 39 (M): CA 57.774 57.774 57.320 0.454 RESID 39 (M): CB 31.107 31.107 31.604 -0.497 RESID 39 (M): H 7.018 7.018 7.541 -0.523 RESID 40 (F): N 120.980 120.980 121.011 -0.031 RESID 40 (F): C 178.739 178.739 177.002 1.737 RESID 40 (F): CA 61.458 61.458 61.374 0.084 RESID 40 (F): CB 37.615 37.615 38.644 -1.029 RESID 40 (F): H 8.748 8.748 8.971 -0.223 RESID 41 (S): N 114.837 114.837 115.444 -0.607 RESID 41 (S): C 175.784 175.784 175.744 0.040 RESID 41 (S): CA 61.979 61.979 61.177 0.802 RESID 41 (S): H 8.327 8.327 8.072 0.255 RESID 42 (A): N 122.409 122.409 123.131 -0.722 RESID 42 (A): C 180.423 180.423 180.191 0.232 RESID 42 (A): CA 54.191 54.191 54.425 -0.234 RESID 42 (A): CB 17.418 17.418 18.926 -1.508 RESID 42 (A): H 7.703 7.703 7.502 0.201 RESID 43 (L): C 176.663 176.663 178.500 -1.837 RESID 43 (L): CA 55.701 55.701 57.029 -1.329 RESID 44 (S): N 109.630 109.630 112.731 -3.101 RESID 44 (S): C 174.789 174.789 173.320 1.469 RESID 44 (S): CA 57.060 57.060 58.021 -0.961 RESID 44 (S): CB 62.801 62.801 62.860 -0.059 RESID 44 (S): H 7.083 7.083 7.527 -0.444 RESID 45 (E): N 125.573 125.573 121.121 4.452 RESID 45 (E): C 178.209 178.209 177.098 1.111 RESID 45 (E): CA 57.828 57.828 57.482 0.346 RESID 45 (E): CB 28.286 28.286 29.570 -1.284 RESID 45 (E): H 7.005 7.005 7.019 -0.014 RESID 46 (G): N 115.883 115.883 111.156 4.727 RESID 46 (G): C 174.335 174.335 174.269 0.066 RESID 46 (G): CA 45.438 45.438 44.896 0.542 RESID 46 (G): H 9.218 9.218 8.424 0.794 RESID 47 (A): N 120.289 120.289 124.612 -4.323 RESID 47 (A): C 178.457 178.457 177.257 1.200 RESID 47 (A): CA 52.699 52.699 51.980 0.720 RESID 47 (A): CB 19.300 19.300 19.351 -0.051 RESID 47 (A): H 7.425 7.425 7.435 -0.010 RESID 48 (T): N 109.456 109.456 115.781 -6.325 RESID 48 (T): C 174.625 174.625 174.535 0.090 RESID 48 (T): CA 59.497 59.497 59.730 -0.233 RESID 48 (T): CB 68.913 68.913 68.784 0.129 RESID 48 (T): H 8.714 8.714 8.085 0.629 RESID 49 (P): C 176.943 176.943 178.530 -1.587 RESID 49 (P): CA 66.751 66.751 66.350 0.401 RESID 49 (P): CB 29.736 29.736 31.579 -1.843 RESID 50 (Q): N 116.430 116.430 117.394 -0.964 RESID 50 (Q): C 178.919 178.919 177.813 1.106 RESID 50 (Q): CA 59.693 59.693 58.987 0.706 RESID 50 (Q): CB 28.084 28.084 27.956 0.128 RESID 50 (Q): H 8.343 8.343 7.950 0.393 RESID 51 (D): N 120.777 120.777 120.634 0.143 RESID 51 (D): C 178.224 178.224 179.090 -0.866 RESID 51 (D): CA 57.243 57.243 57.356 -0.113 RESID 51 (D): CB 40.659 40.659 40.524 0.135 RESID 51 (D): H 7.911 7.911 7.726 0.185 RESID 52 (L): N 120.348 120.348 119.663 0.685 RESID 52 (L): C 178.982 178.982 179.145 -0.163 RESID 52 (L): CA 57.719 57.719 58.200 -0.480 RESID 52 (L): CB 39.370 39.370 41.781 -2.411 RESID 52 (L): H 8.047 8.047 8.345 -0.298 RESID 53 (N): N 118.184 118.184 116.782 1.402 RESID 53 (N): C 178.149 178.149 177.609 0.540 RESID 53 (N): CA 56.040 56.040 56.068 -0.028 RESID 53 (N): CB 36.716 36.716 38.483 -1.767 RESID 53 (N): H 8.598 8.598 8.370 0.228 RESID 54 (T): N 120.221 120.221 117.855 2.366 RESID 54 (T): C 177.093 177.093 176.854 0.239 RESID 54 (T): CA 66.747 66.747 66.884 -0.137 RESID 54 (T): CB 67.605 67.605 68.645 -1.040 RESID 54 (T): H 8.376 8.376 8.039 0.337 RESID 55 (M): N 120.351 120.351 119.693 0.658 RESID 55 (M): C 179.471 179.471 179.113 0.358 RESID 55 (M): CA 59.922 59.922 57.960 1.962 RESID 55 (M): CB 32.091 32.091 31.894 0.197 RESID 55 (M): H 7.899 7.899 7.989 -0.090 RESID 56 (L): N 121.056 121.056 119.624 1.432 RESID 56 (L): C 178.977 178.977 179.526 -0.549 RESID 56 (L): CA 57.792 57.792 57.376 0.416 RESID 56 (L): CB 40.223 40.223 41.468 -1.245 RESID 56 (L): H 8.531 8.531 8.023 0.508 RESID 57 (N): N 116.462 116.462 117.766 -1.304 RESID 57 (N): C 177.102 177.102 177.905 -0.803 RESID 57 (N): CA 54.773 54.773 55.925 -1.152 RESID 57 (N): CB 37.592 37.592 38.304 -0.712 RESID 57 (N): H 8.376 8.376 8.591 -0.215 RESID 58 (T): N 111.759 111.759 115.655 -3.896 RESID 58 (T): C 174.958 174.958 175.684 -0.726 RESID 58 (T): CA 63.640 63.640 65.796 -2.156 RESID 58 (T): CB 69.069 69.069 69.339 -0.270 RESID 58 (T): H 7.485 7.485 7.759 -0.274 RESID 59 (V): N 120.111 120.111 115.354 4.757 RESID 59 (V): C 175.994 175.994 176.649 -0.655 RESID 59 (V): CA 62.564 62.564 60.091 2.473 RESID 59 (V): CB 30.523 30.523 30.887 -0.364 RESID 59 (V): H 7.304 7.304 7.478 -0.174 RESID 60 (G): N 113.268 113.268 111.049 2.219 RESID 60 (G): C 174.472 174.472 175.212 -0.740 RESID 60 (G): CA 44.892 44.892 47.124 -2.232 RESID 60 (G): H 8.192 8.192 7.422 0.770 RESID 61 (G): N 108.982 108.982 108.413 0.569 RESID 61 (G): C 173.931 173.931 175.298 -1.367 RESID 61 (G): CA 44.891 44.891 45.790 -0.899 RESID 61 (G): H 8.208 8.208 8.257 -0.049 RESID 62 (H): N 119.366 119.366 122.431 -3.065 RESID 62 (H): CA 55.375 55.375 55.081 0.294 RESID 62 (H): CB 28.338 28.338 28.360 -0.022 RESID 62 (H): H 8.250 8.250 7.588 0.662 RESID 63 (Q): N 120.109 120.109 124.773 -4.664 RESID 63 (Q): C 178.616 178.616 177.542 1.074 RESID 63 (Q): CA 60.120 60.120 59.608 0.512 RESID 63 (Q): CB 27.520 27.520 28.992 -1.472 RESID 63 (Q): H 8.314 8.314 8.055 0.259 RESID 64 (A): N 122.074 122.074 121.859 0.215 RESID 64 (A): C 180.645 180.645 179.277 1.368 RESID 64 (A): CA 54.781 54.781 54.974 -0.193 RESID 64 (A): CB 16.830 16.830 18.202 -1.372 RESID 64 (A): H 8.641 8.641 8.518 0.123 RESID 65 (A): N 122.037 122.037 121.734 0.303 RESID 65 (A): C 179.165 179.165 179.228 -0.063 RESID 65 (A): CA 54.300 54.300 54.980 -0.680 RESID 65 (A): CB 17.403 17.403 18.482 -1.079 RESID 65 (A): H 7.947 7.947 8.250 -0.303 RESID 66 (M): N 115.905 115.905 119.064 -3.159 RESID 66 (M): C 179.427 179.427 178.145 1.282 RESID 66 (M): CA 56.210 56.210 58.158 -1.948 RESID 66 (M): CB 29.680 29.680 31.934 -2.254 RESID 66 (M): H 8.328 8.328 8.486 -0.158 RESID 67 (Q): N 120.620 120.620 119.257 1.363 RESID 67 (Q): C 178.381 178.381 178.252 0.129 RESID 67 (Q): CA 58.494 58.494 59.142 -0.647 RESID 67 (Q): CB 26.902 26.902 28.587 -1.685 RESID 67 (Q): H 8.177 8.177 8.152 0.025 RESID 68 (M): N 119.708 119.708 120.142 -0.434 RESID 68 (M): C 179.669 179.669 178.300 1.369 RESID 68 (M): CA 58.422 58.422 57.506 0.916 RESID 68 (M): CB 31.717 31.717 32.199 -0.482 RESID 68 (M): H 7.565 7.565 7.690 -0.125 RESID 69 (L): N 123.233 123.233 121.124 2.109 RESID 69 (L): C 178.454 178.454 178.477 -0.023 RESID 69 (L): CA 58.509 58.509 58.829 -0.320 RESID 69 (L): CB 40.712 40.712 41.620 -0.908 RESID 69 (L): H 8.292 8.292 8.432 -0.140 RESID 70 (K): N 119.545 119.545 119.137 0.408 RESID 70 (K): C 178.891 178.891 179.307 -0.416 RESID 70 (K): CA 59.369 59.369 59.745 -0.376 RESID 70 (K): CB 30.800 30.800 31.815 -1.015 RESID 70 (K): H 8.309 8.309 8.357 -0.048 RESID 71 (E): N 119.052 119.052 118.035 1.017 RESID 71 (E): C 179.463 179.463 179.213 0.250 RESID 71 (E): CA 59.085 59.085 59.638 -0.553 RESID 71 (E): CB 28.395 28.395 29.490 -1.095 RESID 71 (E): H 8.167 8.167 7.992 0.175 RESID 72 (T): N 117.959 117.959 116.637 1.322 RESID 72 (T): C 175.916 175.916 176.377 -0.461 RESID 72 (T): CA 66.929 66.929 67.079 -0.150 RESID 72 (T): CB 68.245 68.245 68.696 -0.451 RESID 72 (T): H 7.798 7.798 7.720 0.078 RESID 73 (I): N 122.304 122.304 122.054 0.250 RESID 73 (I): C 176.862 176.862 177.622 -0.760 RESID 73 (I): CA 65.578 65.578 65.757 -0.179 RESID 73 (I): CB 37.005 37.005 37.865 -0.860 RESID 73 (I): H 8.264 8.264 8.626 -0.362 RESID 74 (N): N 116.969 116.969 118.109 -1.140 RESID 74 (N): C 178.642 178.642 177.415 1.227 RESID 74 (N): CA 55.608 55.608 56.489 -0.881 RESID 74 (N): CB 36.993 36.993 38.355 -1.362 RESID 74 (N): H 8.168 8.168 8.596 -0.428 RESID 75 (E): N 122.119 122.119 119.635 2.484 RESID 75 (E): C 179.549 179.549 179.043 0.506 RESID 75 (E): CA 58.922 58.922 59.292 -0.370 RESID 75 (E): CB 28.408 28.408 29.239 -0.831 RESID 75 (E): H 7.917 7.917 7.918 -0.001 RESID 76 (E): N 120.864 120.864 118.978 1.886 RESID 76 (E): C 179.419 179.419 178.474 0.945 RESID 76 (E): CA 57.666 57.666 58.366 -0.700 RESID 76 (E): CB 26.090 26.090 28.400 -2.310 RESID 76 (E): H 8.093 8.093 8.164 -0.071 RESID 77 (A): N 124.313 124.313 121.293 3.020 RESID 77 (A): C 178.886 178.886 179.573 -0.687 RESID 77 (A): CA 54.409 54.409 54.866 -0.457 RESID 77 (A): CB 16.646 16.646 17.983 -1.337 RESID 77 (A): H 8.252 8.252 7.935 0.317 RESID 78 (A): N 119.677 119.677 120.318 -0.641 RESID 78 (A): C 181.363 181.363 179.342 2.021 RESID 78 (A): CA 54.216 54.216 54.997 -0.781 RESID 78 (A): CB 16.780 16.780 18.263 -1.483 RESID 78 (A): H 7.448 7.448 7.677 -0.229 RESID 79 (E): N 121.439 121.439 119.811 1.628 RESID 79 (E): C 178.435 178.435 178.118 0.317 RESID 79 (E): CA 58.108 58.108 58.574 -0.466 RESID 79 (E): CB 28.086 28.086 29.437 -1.351 RESID 79 (E): H 7.703 7.703 7.657 0.046 RESID 80 (W): N 121.542 121.542 121.380 0.162 RESID 80 (W): C 179.638 179.638 178.194 1.444 RESID 80 (W): CA 61.332 61.332 60.387 0.945 RESID 80 (W): CB 28.839 28.839 29.682 -0.843 RESID 80 (W): H 8.403 8.403 8.654 -0.251 RESID 81 (D): N 120.032 120.032 119.208 0.824 RESID 81 (D): C 178.560 178.560 178.382 0.178 RESID 81 (D): CA 57.136 57.136 57.001 0.135 RESID 81 (D): CB 38.998 38.998 40.450 -1.452 RESID 81 (D): H 8.160 8.160 8.159 0.001 RESID 82 (R): N 121.010 121.010 118.878 2.132 RESID 82 (R): C 178.218 178.218 178.469 -0.251 RESID 82 (R): CA 58.773 58.773 57.930 0.843 RESID 82 (R): CB 29.634 29.634 29.991 -0.357 RESID 82 (R): H 7.773 7.773 7.391 0.382 RESID 83 (L): N 117.073 117.073 118.133 -1.060 RESID 83 (L): C 176.303 176.303 176.123 0.180 RESID 83 (L): CA 54.728 54.728 55.777 -1.049 RESID 83 (L): CB 41.595 41.595 42.535 -0.940 RESID 83 (L): H 7.524 7.524 7.816 -0.292 RESID 84 (H): N 117.332 117.332 116.288 1.044 RESID 84 (H): CA 52.667 52.667 52.840 -0.173 RESID 84 (H): CB 26.492 26.492 28.746 -2.254 RESID 84 (H): H 7.605 7.605 7.913 -0.308 RESID 85 (P): C 177.121 177.121 176.946 0.175 RESID 85 (P): CA 62.693 62.693 62.309 0.384 RESID 85 (P): CB 30.970 30.970 32.245 -1.275 RESID 86 (V): N 121.026 121.026 119.251 1.775 RESID 86 (V): C 176.285 176.285 175.496 0.789 RESID 86 (V): CA 61.702 61.702 62.678 -0.976 RESID 86 (V): CB 31.980 31.980 32.341 -0.361 RESID 86 (V): H 8.128 8.128 8.196 -0.068 RESID 87 (H): N 125.331 125.331 126.762 -1.431 RESID 87 (H): CA 55.413 55.413 55.579 -0.166 RESID 87 (H): CB 29.192 29.192 30.480 -1.288 RESID 87 (H): H 8.764 8.764 8.712 0.052 RESID 88 (A): N 127.669 127.669 128.892 -1.223 RESID 88 (A): C 177.486 177.486 177.852 -0.366 RESID 88 (A): CA 51.838 51.838 52.639 -0.801 RESID 88 (A): CB 18.382 18.382 19.604 -1.222 RESID 88 (A): H 8.390 8.390 8.448 -0.058 RESID 89 (G): N 109.329 109.329 108.663 0.666 RESID 89 (G): C 171.236 171.236 173.002 -1.766 RESID 89 (G): CA 43.948 43.948 44.294 -0.346 RESID 89 (G): H 7.941 7.941 8.162 -0.221 RESID 90 (P): C 176.958 176.958 175.980 0.978 RESID 90 (P): CA 62.511 62.511 62.414 0.097 RESID 90 (P): CB 31.228 31.228 32.303 -1.075 RESID 91 (I): N 122.182 122.182 122.087 0.095 RESID 91 (I): C 175.783 175.783 176.098 -0.315 RESID 91 (I): CA 59.715 59.715 59.738 -0.023 RESID 91 (I): CB 37.690 37.690 37.868 -0.178 RESID 91 (I): H 8.241 8.241 8.192 0.049 RESID 92 (A): N 130.752 130.752 130.542 0.210 RESID 92 (A): C 175.049 175.049 176.937 -1.888 RESID 92 (A): CA 50.053 50.053 50.902 -0.849 RESID 92 (A): CB 17.025 17.025 18.504 -1.479 RESID 92 (A): H 8.263 8.263 8.352 -0.089 RESID 93 (P): C 178.175 178.175 177.157 1.018 RESID 93 (P): CA 63.531 63.531 64.459 -0.928 RESID 93 (P): CB 30.598 30.598 31.839 -1.241 RESID 94 (G): N 112.274 112.274 103.879 8.395 RESID 94 (G): C 174.269 174.269 173.756 0.513 RESID 94 (G): CA 44.950 44.950 44.899 0.051 RESID 94 (G): H 8.613 8.613 8.105 0.508 RESID 95 (Q): N 120.049 120.049 118.679 1.370 RESID 95 (Q): C 175.195 175.195 175.209 -0.014 RESID 95 (Q): CA 54.181 54.181 53.837 0.344 RESID 95 (Q): CB 28.964 28.964 31.392 -2.428 RESID 95 (Q): H 7.788 7.788 7.879 -0.091 RESID 96 (M): N 121.542 121.542 117.923 3.619 RESID 96 (M): C 176.075 176.075 175.490 0.585 RESID 96 (M): CA 54.302 54.302 53.750 0.552 RESID 96 (M): CB 33.487 33.487 33.567 -0.080 RESID 96 (M): H 8.414 8.414 8.247 0.167 RESID 97 (R): N 123.895 123.895 124.177 -0.282 RESID 97 (R): C 174.886 174.886 176.055 -1.169 RESID 97 (R): CA 54.851 54.851 56.255 -1.404 RESID 97 (R): CB 29.102 29.102 31.356 -2.254 RESID 97 (R): H 8.668 8.668 8.536 0.132 RESID 98 (E): N 123.454 123.454 125.973 -2.519 RESID 98 (E): C 174.698 174.698 175.157 -0.459 RESID 98 (E): CA 53.934 53.934 54.442 -0.508 RESID 98 (E): CB 28.870 28.870 29.049 -0.179 RESID 98 (E): H 8.640 8.640 8.825 -0.185 RESID 99 (P): C 177.310 177.310 176.863 0.447 RESID 99 (P): CA 62.255 62.255 61.943 0.312 RESID 100 (R): N 122.249 122.249 121.486 0.763 RESID 100 (R): C 178.541 178.541 178.452 0.089 RESID 100 (R): CA 52.791 52.791 54.476 -1.685 RESID 100 (R): CB 29.651 29.651 31.914 -2.263 RESID 100 (R): H 9.705 9.705 8.586 1.119 RESID 101 (G): N 117.171 117.171 108.815 8.356 RESID 101 (G): C 176.082 176.082 175.994 0.088 RESID 101 (G): CA 47.978 47.978 47.617 0.361 RESID 101 (G): H 11.576 11.576 9.231 2.345 RESID 102 (S): N 115.107 115.107 115.407 -0.300 RESID 102 (S): C 176.928 176.928 175.868 1.060 RESID 102 (S): CA 60.505 60.505 60.742 -0.237 RESID 102 (S): CB 61.273 61.273 62.515 -1.242 RESID 102 (S): H 9.200 9.200 8.446 0.754 RESID 103 (D): N 123.327 123.327 123.074 0.253 RESID 103 (D): C 179.792 179.792 178.173 1.619 RESID 103 (D): CA 56.436 56.436 57.211 -0.775 RESID 103 (D): CB 40.660 40.660 40.442 0.218 RESID 103 (D): H 7.313 7.313 7.367 -0.054 RESID 104 (I): N 126.089 126.089 119.043 7.046 RESID 104 (I): C 172.708 172.708 176.526 -3.818 RESID 104 (I): CA 65.268 65.268 64.025 1.243 RESID 104 (I): CB 35.733 35.733 37.445 -1.712 RESID 104 (I): H 7.376 7.376 7.466 -0.090 RESID 105 (A): N 112.574 112.574 118.238 -5.664 RESID 105 (A): C 177.245 177.245 177.579 -0.334 RESID 105 (A): CA 50.158 50.158 51.632 -1.474 RESID 105 (A): CB 17.583 17.583 19.132 -1.549 RESID 105 (A): H 6.905 6.905 7.554 -0.649 RESID 106 (G): N 102.545 102.545 106.601 -4.056 RESID 106 (G): C 173.806 173.806 175.595 -1.789 RESID 106 (G): CA 44.935 44.935 45.995 -1.060 RESID 106 (G): H 6.901 6.901 7.397 -0.496 RESID 107 (T): N 113.545 113.545 113.695 -0.150 RESID 107 (T): C 176.994 176.994 175.861 1.133 RESID 107 (T): CA 63.491 63.491 64.336 -0.845 RESID 107 (T): CB 68.163 68.163 68.965 -0.802 RESID 107 (T): H 8.167 8.167 7.798 0.369 RESID 108 (T): N 106.587 106.587 111.527 -4.940 RESID 108 (T): C 173.286 173.286 174.125 -0.839 RESID 108 (T): CA 60.644 60.644 61.344 -0.700 RESID 108 (T): CB 68.841 68.841 69.562 -0.721 RESID 108 (T): H 7.078 7.078 7.567 -0.489 RESID 109 (S): N 112.545 112.545 116.148 -3.603 RESID 109 (S): C 174.072 174.072 173.373 0.699 RESID 109 (S): CA 53.759 53.759 57.269 -3.510 RESID 109 (S): CB 65.925 65.925 65.126 0.799 RESID 109 (S): H 7.063 7.063 7.894 -0.831 RESID 110 (T): N 113.000 113.000 114.123 -1.123 RESID 110 (T): C 175.876 175.876 175.843 0.033 RESID 110 (T): CA 59.109 59.109 60.392 -1.282 RESID 110 (T): CB 70.769 70.769 70.281 0.488 RESID 110 (T): H 8.787 8.787 8.184 0.603 RESID 111 (L): N 122.955 122.955 123.035 -0.080 RESID 111 (L): C 178.190 178.190 179.129 -0.939 RESID 111 (L): CA 57.509 57.509 58.274 -0.765 RESID 111 (L): CB 39.984 39.984 41.046 -1.062 RESID 111 (L): H 8.744 8.744 8.670 0.074 RESID 112 (Q): N 116.038 116.038 117.537 -1.499 RESID 112 (Q): C 179.694 179.694 178.428 1.266 RESID 112 (Q): CA 59.104 59.104 59.601 -0.497 RESID 112 (Q): CB 26.831 26.831 27.866 -1.035 RESID 112 (Q): H 8.087 8.087 8.754 -0.667 RESID 113 (E): N 121.141 121.141 119.227 1.914 RESID 113 (E): C 177.739 177.739 179.130 -1.391 RESID 113 (E): CA 58.363 58.363 58.929 -0.566 RESID 113 (E): CB 28.268 28.268 28.960 -0.692 RESID 113 (E): H 7.597 7.597 7.668 -0.071 RESID 114 (Q): N 118.191 118.191 119.645 -1.454 RESID 114 (Q): C 178.242 178.242 178.801 -0.559 RESID 114 (Q): CA 59.584 59.584 59.429 0.155 RESID 114 (Q): CB 26.944 26.944 28.939 -1.995 RESID 114 (Q): H 7.939 7.939 8.232 -0.293 RESID 115 (I): N 118.450 118.450 120.073 -1.623 RESID 115 (I): C 179.560 179.560 178.158 1.402 RESID 115 (I): CA 65.128 65.128 64.970 0.158 RESID 115 (I): CB 37.374 37.374 37.744 -0.370 RESID 115 (I): H 8.568 8.568 8.660 -0.092 RESID 116 (G): N 111.333 111.333 108.219 3.114 RESID 116 (G): C 176.068 176.068 175.575 0.493 RESID 116 (G): CA 46.753 46.753 46.810 -0.057 RESID 116 (G): H 8.096 8.096 8.117 -0.021 RESID 117 (W): N 121.898 121.898 121.033 0.865 RESID 117 (W): C 178.922 178.922 178.276 0.646 RESID 117 (W): CA 61.621 61.621 58.678 2.943 RESID 117 (W): CB 26.857 26.857 29.497 -2.640 RESID 117 (W): H 8.209 8.209 7.809 0.400 RESID 118 (M): N 116.542 116.542 117.702 -1.160 RESID 118 (M): C 177.388 177.388 177.389 -0.001 RESID 118 (M): CA 59.236 59.236 57.850 1.386 RESID 118 (M): CB 33.926 33.926 32.642 1.284 RESID 118 (M): H 8.444 8.444 8.385 0.059 RESID 119 (T): N 105.059 105.059 108.405 -3.346 RESID 119 (T): C 173.698 173.698 174.455 -0.757 RESID 119 (T): CA 60.733 60.733 61.768 -1.035 RESID 119 (T): CB 69.513 69.513 69.424 0.089 RESID 119 (T): H 7.846 7.846 7.830 0.016 RESID 120 (H): N 123.771 123.771 123.833 -0.062 RESID 120 (H): CA 56.833 56.833 56.598 0.235 RESID 120 (H): CB 28.064 28.064 31.711 -3.647 RESID 120 (H): H 7.164 7.164 7.706 -0.542 RESID 121 (N): N 119.903 119.903 119.069 0.834 RESID 121 (N): C 172.676 172.676 172.973 -0.297 RESID 121 (N): CA 48.856 48.856 50.621 -1.765 RESID 121 (N): CB 39.097 39.097 38.457 0.640 RESID 121 (N): H 7.343 7.343 7.335 0.008 RESID 123 (P): C 177.534 177.534 176.080 1.454 RESID 123 (P): CA 63.741 63.741 63.253 0.488 RESID 123 (P): CB 31.775 31.775 32.274 -0.499 RESID 124 (I): N 122.849 122.849 121.976 0.873 RESID 124 (I): C 176.283 176.283 174.828 1.455 RESID 124 (I): CA 58.730 58.730 57.212 1.518 RESID 124 (I): CB 37.233 37.233 37.933 -0.700 RESID 124 (I): H 8.169 8.169 8.664 -0.495 RESID 125 (P): C 176.868 176.868 177.784 -0.916 RESID 125 (P): CA 62.385 62.385 62.000 0.385 RESID 125 (P): CB 27.782 27.782 29.802 -2.021 RESID 126 (V): N 116.294 116.294 118.732 -2.438 RESID 126 (V): C 176.590 176.590 177.068 -0.478 RESID 126 (V): CA 65.363 65.363 65.743 -0.380 RESID 126 (V): CB 29.835 29.835 30.502 -0.667 RESID 126 (V): H 8.970 8.970 8.218 0.752 RESID 127 (G): N 106.447 106.447 108.754 -2.307 RESID 127 (G): C 174.703 174.703 175.615 -0.912 RESID 127 (G): CA 46.749 46.749 47.268 -0.519 RESID 127 (G): H 7.652 7.652 8.297 -0.645 RESID 128 (E): N 121.623 121.623 122.129 -0.506 RESID 128 (E): C 179.564 179.564 178.948 0.616 RESID 128 (E): CA 57.803 57.803 59.115 -1.312 RESID 128 (E): CB 28.431 28.431 29.440 -1.009 RESID 128 (E): H 7.487 7.487 7.515 -0.028 RESID 129 (I): N 121.512 121.512 120.334 1.178 RESID 129 (I): C 176.160 176.160 177.273 -1.113 RESID 129 (I): CA 64.812 64.812 64.983 -0.171 RESID 129 (I): CB 37.048 37.048 37.520 -0.472 RESID 129 (I): H 7.989 7.989 8.001 -0.012 RESID 130 (Y): N 117.173 117.173 119.478 -2.305 RESID 130 (Y): C 178.253 178.253 177.099 1.154 RESID 130 (Y): CA 55.781 55.781 59.825 -4.044 RESID 130 (Y): CB 35.821 35.821 37.794 -1.973 RESID 130 (Y): H 7.165 7.165 7.630 -0.465 RESID 131 (K): N 116.783 116.783 119.504 -2.721 RESID 131 (K): C 177.704 177.704 178.728 -1.024 RESID 131 (K): CA 59.987 59.987 59.711 0.276 RESID 131 (K): CB 31.065 31.065 32.098 -1.033 RESID 131 (K): H 7.893 7.893 7.772 0.121 RESID 132 (R): N 118.109 118.109 119.619 -1.510 RESID 132 (R): C 179.163 179.163 178.762 0.401 RESID 132 (R): CA 59.443 59.443 59.354 0.089 RESID 132 (R): CB 28.311 28.311 29.856 -1.545 RESID 132 (R): H 7.444 7.444 7.741 -0.297 RESID 133 (W): N 122.208 122.208 118.936 3.272 RESID 133 (W): C 178.412 178.412 179.074 -0.662 RESID 133 (W): CA 57.982 57.982 59.072 -1.090 RESID 133 (W): CB 28.473 28.473 28.466 0.007 RESID 133 (W): H 7.848 7.848 7.576 0.272 RESID 134 (I): N 119.377 119.377 120.034 -0.657 RESID 134 (I): C 178.229 178.229 178.318 -0.089 RESID 134 (I): CA 64.967 64.967 65.839 -0.872 RESID 134 (I): CB 36.899 36.899 37.528 -0.629 RESID 134 (I): H 8.366 8.366 7.938 0.428 RESID 135 (I): N 121.583 121.583 120.099 1.484 RESID 135 (I): C 178.458 178.458 178.000 0.458 RESID 135 (I): CA 65.759 65.759 65.691 0.068 RESID 135 (I): CB 36.560 36.560 37.673 -1.113 RESID 135 (I): H 8.721 8.721 8.125 0.596 RESID 136 (L): N 122.910 122.910 119.878 3.032 RESID 136 (L): C 180.667 180.667 179.310 1.357 RESID 136 (L): CA 58.390 58.390 58.081 0.309 RESID 136 (L): CB 40.278 40.278 41.288 -1.010 RESID 136 (L): H 8.195 8.195 8.287 -0.092 RESID 137 (G): N 108.295 108.295 107.122 1.173 RESID 137 (G): C 175.559 175.559 176.092 -0.533 RESID 137 (G): CA 47.061 47.061 47.081 -0.020 RESID 137 (G): H 8.105 8.105 7.991 0.114 RESID 138 (L): N 123.082 123.082 122.778 0.304 RESID 138 (L): C 178.850 178.850 178.683 0.167 RESID 138 (L): CA 57.568 57.568 57.753 -0.185 RESID 138 (L): CB 40.986 40.986 41.632 -0.646 RESID 138 (L): H 9.333 9.333 8.362 0.971 RESID 139 (N): N 117.938 117.938 117.892 0.046 RESID 139 (N): C 177.742 177.742 177.426 0.316 RESID 139 (N): CA 56.583 56.583 56.314 0.269 RESID 139 (N): CB 38.574 38.574 37.631 0.943 RESID 139 (N): H 8.607 8.607 8.490 0.117 RESID 140 (K): N 119.634 119.634 120.561 -0.927 RESID 140 (K): C 178.941 178.941 179.196 -0.255 RESID 140 (K): CA 59.532 59.532 59.386 0.145 RESID 140 (K): CB 31.590 31.590 32.341 -0.751 RESID 140 (K): H 7.489 7.489 7.577 -0.088 RESID 141 (I): N 120.495 120.495 120.381 0.114 RESID 141 (I): C 178.242 178.242 177.917 0.325 RESID 141 (I): CA 64.715 64.715 65.387 -0.672 RESID 141 (I): CB 37.361 37.361 37.890 -0.529 RESID 141 (I): H 7.820 7.820 8.012 -0.192 RESID 142 (V): N 118.963 118.963 118.800 0.163 RESID 142 (V): C 178.837 178.837 177.511 1.326 RESID 142 (V): CA 65.102 65.102 65.921 -0.819 RESID 142 (V): CB 30.802 30.802 31.193 -0.391 RESID 142 (V): H 8.420 8.420 8.252 0.168 RESID 143 (R): N 118.110 118.110 119.466 -1.356 RESID 143 (R): C 177.905 177.905 179.285 -1.380 RESID 143 (R): CA 58.020 58.020 58.912 -0.892 RESID 143 (R): CB 29.103 29.103 30.266 -1.163 RESID 143 (R): H 7.513 7.513 8.003 -0.490 RESID 144 (M): N 118.063 118.063 119.570 -1.507 RESID 144 (M): CA 57.002 57.002 57.290 -0.288 RESID 144 (M): CB 31.937 31.937 32.696 -0.759 RESID 144 (M): H 7.708 7.708 7.818 -0.110 RESID 150 (I): C 175.950 175.950 177.577 -1.627 RESID 150 (I): CA 54.937 54.937 64.688 -9.751 RESID 151 (L): N 121.739 121.739 116.141 5.598 RESID 151 (L): C 179.081 179.081 177.418 1.663 RESID 151 (L): CA 57.887 57.887 57.670 0.217 RESID 151 (L): CB 40.276 40.276 41.311 -1.035 RESID 151 (L): H 8.088 8.088 7.941 0.147 RESID 152 (D): N 116.919 116.919 117.623 -0.704 RESID 152 (D): CA 54.733 54.733 53.373 1.360 RESID 152 (D): CB 37.577 37.577 41.941 -4.364 RESID 152 (D): H 8.280 8.280 7.962 0.318 RESID 154 (R): C 175.767 175.767 175.801 -0.034 RESID 154 (R): CA 53.765 53.765 53.753 0.012 RESID 154 (R): CB 31.828 31.828 33.467 -1.639 RESID 155 (Q): N 127.597 127.597 126.502 1.095 RESID 155 (Q): C 177.138 177.138 174.741 2.397 RESID 155 (Q): CA 55.402 55.402 55.813 -0.411 RESID 155 (Q): CB 26.369 26.369 29.439 -3.070 RESID 155 (Q): H 7.702 7.702 7.739 -0.036 RESID 156 (G): N 116.971 116.971 112.590 4.381 RESID 156 (G): C 173.487 173.487 175.025 -1.538 RESID 156 (G): CA 44.620 44.620 43.006 1.614 RESID 156 (G): H 9.766 9.766 8.464 1.302 RESID 157 (P): C 177.024 177.024 177.145 -0.121 RESID 157 (P): CA 65.236 65.236 64.661 0.575 RESID 158 (K): N 115.398 115.398 115.064 0.334 RESID 158 (K): C 175.647 175.647 175.903 -0.256 RESID 158 (K): CA 53.552 53.552 54.823 -1.271 RESID 158 (K): CB 31.288 31.288 32.695 -1.407 RESID 158 (K): H 8.449 8.449 7.889 0.560 RESID 159 (E): N 126.015 126.015 123.279 2.736 RESID 159 (E): C 174.613 174.613 174.948 -0.335 RESID 159 (E): CA 53.094 53.094 53.584 -0.490 RESID 159 (E): CB 30.960 30.960 30.237 0.723 RESID 159 (E): H 6.965 6.965 7.577 -0.612 RESID 160 (P): C 177.549 177.549 177.092 0.457 RESID 160 (P): CA 62.981 62.981 63.162 -0.181 RESID 160 (P): CB 31.569 31.569 32.137 -0.568 RESID 161 (F): N 128.330 128.330 125.705 2.625 RESID 161 (F): C 176.802 176.802 177.077 -0.275 RESID 161 (F): CA 62.509 62.509 62.352 0.157 RESID 161 (F): CB 38.425 38.425 39.798 -1.373 RESID 161 (F): H 9.365 9.365 9.145 0.220 RESID 162 (R): N 115.935 115.935 118.766 -2.831 RESID 162 (R): C 177.306 177.306 177.295 0.011 RESID 162 (R): CA 59.309 59.309 59.504 -0.195 RESID 162 (R): CB 28.973 28.973 29.535 -0.562 RESID 162 (R): H 8.955 8.955 8.554 0.401 RESID 163 (D): N 119.341 119.341 119.156 0.185 RESID 163 (D): C 178.200 178.200 178.186 0.014 RESID 163 (D): CA 56.673 56.673 57.029 -0.356 RESID 163 (D): CB 39.404 39.404 40.591 -1.187 RESID 163 (D): H 6.915 6.915 7.745 -0.830 RESID 164 (Y): N 124.517 124.517 122.090 2.427 RESID 164 (Y): C 176.010 176.010 176.866 -0.856 RESID 164 (Y): CA 59.022 59.022 60.984 -1.962 RESID 164 (Y): CB 37.334 37.334 37.971 -0.637 RESID 164 (Y): H 7.449 7.449 7.614 -0.165 RESID 165 (V): N 120.308 120.308 119.005 1.303 RESID 165 (V): C 177.809 177.809 177.861 -0.052 RESID 165 (V): CA 66.119 66.119 66.760 -0.641 RESID 165 (V): CB 30.516 30.516 31.012 -0.495 RESID 165 (V): H 8.233 8.233 7.952 0.281 RESID 166 (D): N 118.556 118.556 119.326 -0.770 RESID 166 (D): C 178.967 178.967 178.670 0.297 RESID 166 (D): CA 57.397 57.397 57.452 -0.055 RESID 166 (D): CB 40.402 40.402 40.139 0.263 RESID 166 (D): H 7.477 7.477 7.780 -0.303 RESID 167 (R): N 119.305 119.305 120.300 -0.995 RESID 167 (R): C 179.130 179.130 178.491 0.639 RESID 167 (R): CA 59.632 59.632 59.356 0.276 RESID 167 (R): CB 29.301 29.301 30.304 -1.003 RESID 167 (R): H 7.763 7.763 7.879 -0.116 RESID 168 (F): N 124.615 124.615 120.957 3.658 RESID 168 (F): CA 61.879 61.879 61.784 0.095 RESID 168 (F): H 8.964 8.964 8.615 0.349 RESID 193 (N): C 175.073 175.073 173.896 1.177 RESID 193 (N): CA 52.412 52.412 52.735 -0.323 RESID 193 (N): CB 37.527 37.527 39.878 -2.351 RESID 194 (A): N 124.930 124.930 122.196 2.734 RESID 194 (A): C 175.707 175.707 176.405 -0.698 RESID 194 (A): CA 51.299 51.299 51.836 -0.537 RESID 194 (A): CB 17.885 17.885 19.589 -1.704 RESID 194 (A): H 7.170 7.170 7.489 -0.319 RESID 195 (N): N 119.594 119.594 119.039 0.555 RESID 195 (N): C 172.979 172.979 175.336 -2.357 RESID 195 (N): CA 50.967 50.967 52.054 -1.087 RESID 195 (N): CB 34.808 34.808 37.775 -2.967 RESID 195 (N): H 8.983 8.983 8.567 0.416 RESID 196 (P): C 178.957 178.957 178.167 0.790 RESID 196 (P): CA 66.313 66.313 66.045 0.268 RESID 196 (P): CB 31.188 31.188 31.794 -0.606 RESID 197 (D): N 115.874 115.874 117.240 -1.366 RESID 197 (D): C 179.114 179.114 178.097 1.017 RESID 197 (D): CA 56.882 56.882 56.355 0.527 RESID 197 (D): CB 40.320 40.320 40.634 -0.314 RESID 197 (D): H 7.625 7.625 9.231 -1.606 RESID 198 (C): N 116.924 116.924 119.244 -2.320 RESID 198 (C): C 176.465 176.465 176.139 0.326 RESID 198 (C): CA 63.169 63.169 61.791 1.378 RESID 198 (C): CB 27.167 27.167 28.260 -1.093 RESID 198 (C): H 8.464 8.464 7.865 0.599 RESID 199 (K): N 122.133 122.133 121.310 0.823 RESID 199 (K): C 178.115 178.115 178.289 -0.174 RESID 199 (K): CA 60.964 60.964 60.150 0.814 RESID 199 (K): CB 31.361 31.361 32.422 -1.061 RESID 199 (K): H 9.412 9.412 8.536 0.876 RESID 200 (T): N 113.262 113.262 112.632 0.630 RESID 200 (T): C 176.415 176.415 176.591 -0.176 RESID 200 (T): CA 66.219 66.219 65.611 0.608 RESID 200 (T): CB 68.297 68.297 68.656 -0.359 RESID 200 (T): H 7.494 7.494 7.683 -0.189 RESID 201 (I): N 122.732 122.732 121.169 1.563 RESID 201 (I): C 178.415 178.415 178.080 0.335 RESID 201 (I): CA 63.967 63.967 62.737 1.230 RESID 201 (I): CB 37.242 37.242 37.093 0.149 RESID 201 (I): H 6.728 6.728 7.136 -0.408 RESID 202 (L): N 119.251 119.251 120.743 -1.492 RESID 202 (L): C 180.658 180.658 179.169 1.489 RESID 202 (L): CA 57.064 57.064 57.881 -0.817 RESID 202 (L): CB 40.987 40.987 41.329 -0.342 RESID 202 (L): H 8.385 8.385 8.560 -0.175 RESID 203 (K): N 119.240 119.240 118.535 0.705 RESID 203 (K): C 178.347 178.347 177.102 1.245 RESID 203 (K): CA 58.297 58.297 57.940 0.357 RESID 203 (K): CB 30.704 30.704 32.551 -1.847 RESID 203 (K): H 8.395 8.395 8.463 -0.068 RESID 204 (A): N 120.584 120.584 121.064 -0.480 RESID 204 (A): C 178.811 178.811 177.593 1.218 RESID 204 (A): CA 52.939 52.939 51.773 1.166 RESID 204 (A): CB 17.462 17.462 19.317 -1.855 RESID 204 (A): H 7.115 7.115 7.422 -0.307 RESID 205 (L): N 118.684 118.684 120.264 -1.580 RESID 205 (L): C 178.468 178.468 177.482 0.986 RESID 205 (L): CA 55.890 55.890 54.113 1.777 RESID 205 (L): CB 41.404 41.404 42.802 -1.398 RESID 205 (L): H 7.352 7.352 7.187 0.165 RESID 206 (G): N 104.984 104.984 107.553 -2.569 RESID 206 (G): C 171.732 171.732 174.631 -2.899 RESID 206 (G): CA 43.912 43.912 44.379 -0.467 RESID 206 (G): H 7.381 7.381 8.370 -0.989 RESID 207 (P): C 178.227 178.227 177.663 0.564 RESID 207 (P): CA 63.017 63.017 63.808 -0.791 RESID 207 (P): CB 30.945 30.945 32.033 -1.088 RESID 208 (G): N 110.320 110.320 106.302 4.018 RESID 208 (G): C 174.622 174.622 173.548 1.074 RESID 208 (G): CA 44.911 44.911 44.167 0.744 RESID 208 (G): H 8.686 8.686 8.189 0.497 RESID 209 (A): N 123.707 123.707 123.705 0.002 RESID 209 (A): C 177.737 177.737 177.636 0.101 RESID 209 (A): CA 52.003 52.003 52.507 -0.504 RESID 209 (A): CB 18.744 18.744 19.263 -0.519 RESID 209 (A): H 7.150 7.150 7.612 -0.462 RESID 210 (T): N 113.619 113.619 118.971 -5.352 RESID 210 (T): C 175.876 175.876 176.162 -0.286 RESID 210 (T): CA 60.024 60.024 61.059 -1.035 RESID 210 (T): CB 70.901 70.901 70.079 0.822 RESID 210 (T): H 8.527 8.527 7.793 0.734 RESID 211 (L): N 122.955 122.955 125.318 -2.363 RESID 211 (L): C 179.156 179.156 178.969 0.187 RESID 211 (L): CA 57.708 57.708 58.818 -1.110 RESID 211 (L): CB 40.105 40.105 41.601 -1.496 RESID 211 (L): H 8.744 8.744 8.722 0.022 RESID 212 (E): N 117.895 117.895 119.375 -1.480 RESID 212 (E): C 179.562 179.562 178.650 0.912 RESID 212 (E): CA 59.890 59.890 59.835 0.055 RESID 212 (E): CB 28.175 28.175 29.183 -1.008 RESID 212 (E): H 8.475 8.475 8.851 -0.376 RESID 213 (E): N 120.952 120.952 118.875 2.077 RESID 213 (E): C 180.145 180.145 179.132 1.013 RESID 213 (E): CA 58.972 58.972 59.262 -0.290 RESID 213 (E): CB 28.702 28.702 29.379 -0.677 RESID 213 (E): H 7.697 7.697 7.452 0.245 RESID 214 (M): N 120.336 120.336 119.076 1.260 RESID 214 (M): C 177.479 177.479 178.378 -0.899 RESID 214 (M): CA 59.799 59.799 59.740 0.059 RESID 214 (M): CB 32.189 32.189 32.653 -0.464 RESID 214 (M): H 8.425 8.425 8.430 -0.005 RESID 215 (M): N 117.288 117.288 119.585 -2.297 RESID 215 (M): C 179.727 179.727 178.213 1.514 RESID 215 (M): CA 58.940 58.940 58.360 0.580 RESID 215 (M): CB 31.779 31.779 32.059 -0.280 RESID 215 (M): H 8.724 8.724 8.384 0.340 RESID 216 (T): N 117.071 117.071 115.527 1.544 RESID 216 (T): C 176.723 176.723 177.131 -0.408 RESID 216 (T): CA 66.075 66.075 66.171 -0.096 RESID 216 (T): CB 68.086 68.086 68.717 -0.631 RESID 216 (T): H 8.249 8.249 8.001 0.248 RESID 217 (A): N 123.326 123.326 124.382 -1.056 RESID 217 (A): C 179.598 179.598 178.558 1.040 RESID 217 (A): CA 54.428 54.428 54.441 -0.014 RESID 217 (A): CB 18.026 18.026 18.433 -0.407 RESID 217 (A): H 7.888 7.888 8.074 -0.186 RESID 218 (C): N 111.345 111.345 116.423 -5.078 RESID 218 (C): C 175.569 175.569 174.159 1.410 RESID 218 (C): CA 59.945 59.945 58.563 1.382 RESID 218 (C): CB 27.627 27.627 27.910 -0.283 RESID 218 (C): H 7.323 7.323 7.659 -0.336 RESID 219 (Q): N 122.489 122.489 121.560 0.929 RESID 219 (Q): C 176.515 176.515 176.321 0.194 RESID 219 (Q): CA 57.867 57.867 57.372 0.495 RESID 219 (Q): CB 27.685 27.685 28.887 -1.202 RESID 219 (Q): H 7.449 7.449 7.450 -0.001 RESID 220 (G): N 109.961 109.961 114.142 -4.181 RESID 220 (G): C 174.537 174.537 174.066 0.471 RESID 220 (G): CA 44.908 44.908 45.462 -0.554 RESID 220 (G): H 8.537 8.537 8.720 -0.183 N HA C CA CB H RESID 3 (V): 3.196 ----- -0.170 -1.142 -1.412 -0.051 RESID 4 (Q): -0.340 ----- 1.224 0.112 -0.721 -0.035 RESID 5 (N): 1.430 ----- -0.338 -2.592 -1.536 -0.045 RESID 6 (L): -3.696 ----- 0.334 -0.226 -0.922 -0.624 RESID 7 (Q): 0.214 ----- -0.062 0.007 -0.744 -0.862 RESID 8 (G): 2.249 ----- 0.120 -0.173 ----- 0.454 RESID 9 (Q): 1.194 ----- -0.410 -1.248 -0.485 -0.175 RESID 10 (M): -1.704 ----- 0.061 -0.625 -0.641 -0.177 RESID 11 (V): -4.062 ----- 0.179 0.323 -1.823 0.027 RESID 12 (H): -1.874 ----- ----- 1.049 1.139 0.171 RESID 13 (Q): -0.803 ----- -0.316 -0.581 0.558 0.066 RESID 14 (A): -3.093 ----- 0.022 -0.686 -1.611 -0.229 RESID 15 (I): -1.338 ----- -1.669 -0.545 -0.560 -0.238 RESID 16 (S): 0.239 ----- -0.058 -1.575 -0.400 0.187 RESID 17 (P): ----- ----- 1.090 -0.396 -0.613 ----- RESID 18 (R): -0.290 ----- 0.801 -0.083 -0.053 -0.938 RESID 19 (T): 4.426 ----- -0.852 0.341 -0.896 0.353 RESID 20 (L): -2.297 ----- -0.026 -0.424 -1.461 -0.542 RESID 21 (N): -1.196 ----- -0.331 -0.287 -0.176 0.122 RESID 22 (A): -1.208 ----- ----- -0.703 -0.779 -0.325 RESID 23 (W): ----- ----- -2.113 -1.822 ----- ----- RESID 24 (V): -1.025 ----- 0.412 1.334 -0.579 -0.030 RESID 25 (K): -2.180 ----- -0.285 -0.429 -1.319 0.060 RESID 26 (V): ----- ----- -0.503 -1.022 ----- ----- RESID 27 (V): 1.194 ----- 1.201 -0.725 ----- -0.170 RESID 28 (E): 1.263 ----- -0.954 -0.520 -0.384 0.558 RESID 29 (E): -2.021 ----- -0.087 -0.013 -0.393 -0.039 RESID 30 (K): -3.633 ----- 1.050 0.889 1.445 0.039 RESID 31 (A): -0.100 ----- -2.970 -1.811 -1.785 0.334 RESID 32 (F): -3.451 ----- 0.150 1.471 -1.729 -0.511 RESID 33 (S): -3.884 ----- -1.088 -0.691 -0.877 -0.419 RESID 34 (P): ----- ----- 0.368 0.496 -0.914 ----- RESID 35 (E): -2.284 ----- -0.813 -0.529 -0.379 0.137 RESID 36 (V): -2.088 ----- -1.173 -1.377 -1.019 0.279 RESID 37 (I): -1.102 ----- 0.294 0.876 -1.103 -0.164 RESID 38 (P): ----- ----- 1.146 -0.943 -1.889 ----- RESID 39 (M): -0.251 ----- -1.025 0.454 -0.497 -0.523 RESID 40 (F): -0.031 ----- 1.737 0.084 -1.029 -0.223 RESID 41 (S): -0.607 ----- 0.040 0.802 ----- 0.255 RESID 42 (A): -0.722 ----- 0.232 -0.234 -1.508 0.201 RESID 43 (L): ----- ----- -1.837 -1.329 ----- ----- RESID 44 (S): -3.101 ----- 1.469 -0.961 -0.059 -0.444 RESID 45 (E): 4.452 ----- 1.111 0.346 -1.284 -0.014 RESID 46 (G): 4.727 ----- 0.066 0.542 ----- 0.794 RESID 47 (A): -4.323 ----- 1.200 0.720 -0.051 -0.010 RESID 48 (T): -6.325 ----- 0.090 -0.233 0.129 0.629 RESID 49 (P): ----- ----- -1.587 0.401 -1.843 ----- RESID 50 (Q): -0.964 ----- 1.106 0.706 0.128 0.393 RESID 51 (D): 0.143 ----- -0.866 -0.113 0.135 0.185 RESID 52 (L): 0.685 ----- -0.163 -0.480 -2.411 -0.298 RESID 53 (N): 1.402 ----- 0.540 -0.028 -1.767 0.228 RESID 54 (T): 2.366 ----- 0.239 -0.137 -1.040 0.337 RESID 55 (M): 0.658 ----- 0.358 1.962 0.197 -0.090 RESID 56 (L): 1.432 ----- -0.549 0.416 -1.245 0.508 RESID 57 (N): -1.304 ----- -0.803 -1.152 -0.712 -0.215 RESID 58 (T): -3.896 ----- -0.726 -2.156 -0.270 -0.274 RESID 59 (V): 4.757 ----- -0.655 2.473 -0.364 -0.174 RESID 60 (G): 2.219 ----- -0.740 -2.232 ----- 0.770 RESID 61 (G): 0.569 ----- -1.367 -0.899 ----- -0.049 RESID 62 (H): -3.065 ----- ----- 0.294 -0.022 0.662 RESID 63 (Q): -4.664 ----- 1.074 0.512 -1.472 0.259 RESID 64 (A): 0.215 ----- 1.368 -0.193 -1.372 0.123 RESID 65 (A): 0.303 ----- -0.063 -0.680 -1.079 -0.303 RESID 66 (M): -3.159 ----- 1.282 -1.948 -2.254 -0.158 RESID 67 (Q): 1.363 ----- 0.129 -0.647 -1.685 0.025 RESID 68 (M): -0.434 ----- 1.369 0.916 -0.482 -0.125 RESID 69 (L): 2.109 ----- -0.023 -0.320 -0.908 -0.140 RESID 70 (K): 0.408 ----- -0.416 -0.376 -1.015 -0.048 RESID 71 (E): 1.017 ----- 0.250 -0.553 -1.095 0.175 RESID 72 (T): 1.322 ----- -0.461 -0.150 -0.451 0.078 RESID 73 (I): 0.250 ----- -0.760 -0.179 -0.860 -0.362 RESID 74 (N): -1.140 ----- 1.227 -0.881 -1.362 -0.428 RESID 75 (E): 2.484 ----- 0.506 -0.370 -0.831 -0.001 RESID 76 (E): 1.886 ----- 0.945 -0.700 -2.310 -0.071 RESID 77 (A): 3.020 ----- -0.687 -0.457 -1.337 0.317 RESID 78 (A): -0.641 ----- 2.021 -0.781 -1.483 -0.229 RESID 79 (E): 1.628 ----- 0.317 -0.466 -1.351 0.046 RESID 80 (W): 0.162 ----- 1.444 0.945 -0.843 -0.251 RESID 81 (D): 0.824 ----- 0.178 0.135 -1.452 0.001 RESID 82 (R): 2.132 ----- -0.251 0.843 -0.357 0.382 RESID 83 (L): -1.060 ----- 0.180 -1.049 -0.940 -0.292 RESID 84 (H): 1.044 ----- ----- -0.173 -2.254 -0.308 RESID 85 (P): ----- ----- 0.175 0.384 -1.275 ----- RESID 86 (V): 1.775 ----- 0.789 -0.976 -0.361 -0.068 RESID 87 (H): -1.431 ----- ----- -0.166 -1.288 0.052 RESID 88 (A): -1.223 ----- -0.366 -0.801 -1.222 -0.058 RESID 89 (G): 0.666 ----- -1.766 -0.346 ----- -0.221 RESID 90 (P): ----- ----- 0.978 0.097 -1.075 ----- RESID 91 (I): 0.095 ----- -0.315 -0.023 -0.178 0.049 RESID 92 (A): 0.210 ----- -1.888 -0.849 -1.479 -0.089 RESID 93 (P): ----- ----- 1.018 -0.928 -1.241 ----- RESID 94 (G): 8.395 ----- 0.513 0.051 ----- 0.508 RESID 95 (Q): 1.370 ----- -0.014 0.344 -2.428 -0.091 RESID 96 (M): 3.619 ----- 0.585 0.552 -0.080 0.167 RESID 97 (R): -0.282 ----- -1.169 -1.404 -2.254 0.132 RESID 98 (E): -2.519 ----- -0.459 -0.508 -0.179 -0.185 RESID 99 (P): ----- ----- 0.447 0.312 ----- ----- RESID 100 (R): 0.763 ----- 0.089 -1.685 -2.263 1.119 RESID 101 (G): 8.356 ----- 0.088 0.361 ----- 2.345 RESID 102 (S): -0.300 ----- 1.060 -0.237 -1.242 0.754 RESID 103 (D): 0.253 ----- 1.619 -0.775 0.218 -0.054 RESID 104 (I): 7.046 ----- -3.818 1.243 -1.712 -0.090 RESID 105 (A): -5.664 ----- -0.334 -1.474 -1.549 -0.649 RESID 106 (G): -4.056 ----- -1.789 -1.060 ----- -0.496 RESID 107 (T): -0.150 ----- 1.133 -0.845 -0.802 0.369 RESID 108 (T): -4.940 ----- -0.839 -0.700 -0.721 -0.489 RESID 109 (S): -3.603 ----- 0.699 -3.510 0.799 -0.831 RESID 110 (T): -1.123 ----- 0.033 -1.282 0.488 0.603 RESID 111 (L): -0.080 ----- -0.939 -0.765 -1.062 0.074 RESID 112 (Q): -1.499 ----- 1.266 -0.497 -1.035 -0.667 RESID 113 (E): 1.914 ----- -1.391 -0.566 -0.692 -0.071 RESID 114 (Q): -1.454 ----- -0.559 0.155 -1.995 -0.293 RESID 115 (I): -1.623 ----- 1.402 0.158 -0.370 -0.092 RESID 116 (G): 3.114 ----- 0.493 -0.057 ----- -0.021 RESID 117 (W): 0.865 ----- 0.646 2.943 -2.640 0.400 RESID 118 (M): -1.160 ----- -0.001 1.386 1.284 0.059 RESID 119 (T): -3.346 ----- -0.757 -1.035 0.089 0.016 RESID 120 (H): -0.062 ----- ----- 0.235 -3.647 -0.542 RESID 121 (N): 0.834 ----- -0.297 -1.765 0.640 0.008 RESID 123 (P): ----- ----- 1.454 0.488 -0.499 ----- RESID 124 (I): 0.873 ----- 1.455 1.518 -0.700 -0.495 RESID 125 (P): ----- ----- -0.916 0.385 -2.021 ----- RESID 126 (V): -2.438 ----- -0.478 -0.380 -0.667 0.752 RESID 127 (G): -2.307 ----- -0.912 -0.519 ----- -0.645 RESID 128 (E): -0.506 ----- 0.616 -1.312 -1.009 -0.028 RESID 129 (I): 1.178 ----- -1.113 -0.171 -0.472 -0.012 RESID 130 (Y): -2.305 ----- 1.154 -4.044 -1.973 -0.465 RESID 131 (K): -2.721 ----- -1.024 0.276 -1.033 0.121 RESID 132 (R): -1.510 ----- 0.401 0.089 -1.545 -0.297 RESID 133 (W): 3.272 ----- -0.662 -1.090 0.007 0.272 RESID 134 (I): -0.657 ----- -0.089 -0.872 -0.629 0.428 RESID 135 (I): 1.484 ----- 0.458 0.068 -1.113 0.596 RESID 136 (L): 3.032 ----- 1.357 0.309 -1.010 -0.092 RESID 137 (G): 1.173 ----- -0.533 -0.020 ----- 0.114 RESID 138 (L): 0.304 ----- 0.167 -0.185 -0.646 0.971 RESID 139 (N): 0.046 ----- 0.316 0.269 0.943 0.117 RESID 140 (K): -0.927 ----- -0.255 0.145 -0.751 -0.088 RESID 141 (I): 0.114 ----- 0.325 -0.672 -0.529 -0.192 RESID 142 (V): 0.163 ----- 1.326 -0.819 -0.391 0.168 RESID 143 (R): -1.356 ----- -1.380 -0.892 -1.163 -0.490 RESID 144 (M): -1.507 ----- ----- -0.288 -0.759 -0.110 RESID 150 (I): ----- ----- -1.627 -9.751 ----- ----- RESID 151 (L): 5.598 ----- 1.663 0.217 -1.035 0.147 RESID 152 (D): -0.704 ----- ----- 1.360 -4.364 0.318 RESID 154 (R): ----- ----- -0.034 0.012 -1.639 ----- RESID 155 (Q): 1.095 ----- 2.397 -0.411 -3.070 -0.036 RESID 156 (G): 4.381 ----- -1.538 1.614 ----- 1.302 RESID 157 (P): ----- ----- -0.121 0.575 ----- ----- RESID 158 (K): 0.334 ----- -0.256 -1.271 -1.407 0.560 RESID 159 (E): 2.736 ----- -0.335 -0.490 0.723 -0.612 RESID 160 (P): ----- ----- 0.457 -0.181 -0.568 ----- RESID 161 (F): 2.625 ----- -0.275 0.157 -1.373 0.220 RESID 162 (R): -2.831 ----- 0.011 -0.195 -0.562 0.401 RESID 163 (D): 0.185 ----- 0.014 -0.356 -1.187 -0.830 RESID 164 (Y): 2.427 ----- -0.856 -1.962 -0.637 -0.165 RESID 165 (V): 1.303 ----- -0.052 -0.641 -0.495 0.281 RESID 166 (D): -0.770 ----- 0.297 -0.055 0.263 -0.303 RESID 167 (R): -0.995 ----- 0.639 0.276 -1.003 -0.116 RESID 168 (F): 3.658 ----- ----- 0.095 ----- 0.349 RESID 193 (N): ----- ----- 1.177 -0.323 -2.351 ----- RESID 194 (A): 2.734 ----- -0.698 -0.537 -1.704 -0.319 RESID 195 (N): 0.555 ----- -2.357 -1.087 -2.967 0.416 RESID 196 (P): ----- ----- 0.790 0.268 -0.606 ----- RESID 197 (D): -1.366 ----- 1.017 0.527 -0.314 -1.606 RESID 198 (C): -2.320 ----- 0.326 1.378 -1.093 0.599 RESID 199 (K): 0.823 ----- -0.174 0.814 -1.061 0.876 RESID 200 (T): 0.630 ----- -0.176 0.608 -0.359 -0.189 RESID 201 (I): 1.563 ----- 0.335 1.230 0.149 -0.408 RESID 202 (L): -1.492 ----- 1.489 -0.817 -0.342 -0.175 RESID 203 (K): 0.705 ----- 1.245 0.357 -1.847 -0.068 RESID 204 (A): -0.480 ----- 1.218 1.166 -1.855 -0.307 RESID 205 (L): -1.580 ----- 0.986 1.777 -1.398 0.165 RESID 206 (G): -2.569 ----- -2.899 -0.467 ----- -0.989 RESID 207 (P): ----- ----- 0.564 -0.791 -1.088 ----- RESID 208 (G): 4.018 ----- 1.074 0.744 ----- 0.497 RESID 209 (A): 0.002 ----- 0.101 -0.504 -0.519 -0.462 RESID 210 (T): -5.352 ----- -0.286 -1.035 0.822 0.734 RESID 211 (L): -2.363 ----- 0.187 -1.110 -1.496 0.022 RESID 212 (E): -1.480 ----- 0.912 0.055 -1.008 -0.376 RESID 213 (E): 2.077 ----- 1.013 -0.290 -0.677 0.245 RESID 214 (M): 1.260 ----- -0.899 0.059 -0.464 -0.005 RESID 215 (M): -2.297 ----- 1.514 0.580 -0.280 0.340 RESID 216 (T): 1.544 ----- -0.408 -0.096 -0.631 0.248 RESID 217 (A): -1.056 ----- 1.040 -0.014 -0.407 -0.186 RESID 218 (C): -5.078 ----- 1.410 1.382 -0.283 -0.336 RESID 219 (Q): 0.929 ----- 0.194 0.495 -1.202 -0.001 RESID 220 (G): -4.181 ----- 0.471 -0.554 ----- -0.183 DATA CS_STAT_INFO N RMS: 2.518 ppm Count: 168 Average Difference: 0.069 +/- 2.525 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.999 ppm Count: 179 Average Difference: -0.052 +/- 1.001 ppm DATA CS_STAT_INFO CA RMS: 1.197 ppm Count: 188 Average Difference: 0.266 +/- 1.171 ppm DATA CS_STAT_INFO CB RMS: 1.299 ppm Count: 164 Average Difference: 0.935 +/- 0.904 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 168 Average Difference: -0.011 +/- 0.454 ppm ############################################################################ For conformer 96: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 117.156 4.641 RESID 2 (I): C 175.076 175.076 174.680 0.396 RESID 2 (I): CA 60.065 60.065 59.840 0.224 RESID 2 (I): CB 36.922 36.922 41.181 -4.259 RESID 2 (I): H 8.833 8.833 8.064 0.769 RESID 3 (V): N 123.386 123.386 123.558 -0.172 RESID 3 (V): C 173.600 173.600 174.617 -1.017 RESID 3 (V): CA 58.889 58.889 60.271 -1.382 RESID 3 (V): CB 34.329 34.329 36.688 -2.359 RESID 3 (V): H 8.866 8.866 9.074 -0.208 RESID 4 (Q): N 122.509 122.509 121.532 0.977 RESID 4 (Q): C 176.878 176.878 175.765 1.113 RESID 4 (Q): CA 54.598 54.598 54.367 0.230 RESID 4 (Q): CB 29.830 29.830 29.869 -0.039 RESID 4 (Q): H 8.295 8.295 8.439 -0.144 RESID 5 (N): N 124.919 124.919 121.955 2.964 RESID 5 (N): C 177.265 177.265 177.686 -0.421 RESID 5 (N): CA 50.735 50.735 53.293 -2.558 RESID 5 (N): CB 38.044 38.044 39.682 -1.638 RESID 5 (N): H 8.826 8.826 8.764 0.062 RESID 6 (L): N 119.054 119.054 124.139 -5.085 RESID 6 (L): C 178.117 178.117 177.430 0.687 RESID 6 (L): CA 57.091 57.091 57.148 -0.057 RESID 6 (L): CB 40.486 40.486 41.184 -0.698 RESID 6 (L): H 8.122 8.122 8.645 -0.523 RESID 7 (Q): N 116.418 116.418 117.918 -1.500 RESID 7 (Q): C 176.219 176.219 176.380 -0.161 RESID 7 (Q): CA 55.744 55.744 55.834 -0.090 RESID 7 (Q): CB 27.704 27.704 28.730 -1.026 RESID 7 (Q): H 7.508 7.508 8.006 -0.498 RESID 8 (G): N 108.195 108.195 107.503 0.692 RESID 8 (G): C 174.173 174.173 174.279 -0.106 RESID 8 (G): CA 44.989 44.989 44.951 0.038 RESID 8 (G): H 8.030 8.030 7.768 0.262 RESID 9 (Q): N 120.479 120.479 120.299 0.180 RESID 9 (Q): C 175.131 175.131 175.913 -0.782 RESID 9 (Q): CA 53.889 53.889 55.141 -1.252 RESID 9 (Q): CB 28.735 28.735 29.238 -0.503 RESID 9 (Q): H 7.856 7.856 7.752 0.104 RESID 10 (M): N 121.290 121.290 122.323 -1.033 RESID 10 (M): C 175.928 175.928 176.031 -0.103 RESID 10 (M): CA 53.759 53.759 53.747 0.012 RESID 10 (M): CB 30.347 30.347 30.866 -0.519 RESID 10 (M): H 8.403 8.403 8.442 -0.039 RESID 11 (V): N 120.364 120.364 117.909 2.455 RESID 11 (V): C 174.208 174.208 174.529 -0.321 RESID 11 (V): CA 59.235 59.235 59.022 0.213 RESID 11 (V): CB 34.606 34.606 34.717 -0.111 RESID 11 (V): H 9.036 9.036 9.021 0.015 RESID 12 (H): N 121.877 121.877 118.447 3.430 RESID 12 (H): CA 56.827 56.827 53.712 3.115 RESID 12 (H): CB 31.713 31.713 30.286 1.427 RESID 12 (H): H 8.642 8.642 7.757 0.885 RESID 13 (Q): N 126.102 126.102 124.376 1.726 RESID 13 (Q): C 173.703 173.703 174.691 -0.988 RESID 13 (Q): CA 53.626 53.626 54.484 -0.858 RESID 13 (Q): CB 31.524 31.524 30.317 1.208 RESID 13 (Q): H 7.905 7.905 8.167 -0.262 RESID 14 (A): N 125.798 125.798 126.424 -0.626 RESID 14 (A): C 178.115 178.115 177.848 0.267 RESID 14 (A): CA 51.739 51.739 52.166 -0.428 RESID 14 (A): CB 18.009 18.009 19.581 -1.572 RESID 14 (A): H 8.248 8.248 8.366 -0.118 RESID 15 (I): N 121.853 121.853 122.422 -0.569 RESID 15 (I): C 174.670 174.670 176.838 -2.168 RESID 15 (I): CA 61.604 61.604 61.051 0.553 RESID 15 (I): CB 37.613 37.613 37.276 0.337 RESID 15 (I): H 8.207 8.207 8.490 -0.283 RESID 16 (S): N 123.681 123.681 122.406 1.275 RESID 16 (S): C 174.298 174.298 174.273 0.025 RESID 16 (S): CA 55.823 55.823 56.844 -1.022 RESID 16 (S): CB 63.057 63.057 64.206 -1.149 RESID 16 (S): H 8.391 8.391 8.454 -0.063 RESID 17 (P): C 178.827 178.827 177.811 1.016 RESID 17 (P): CA 65.038 65.038 65.175 -0.137 RESID 17 (P): CB 31.142 31.142 31.739 -0.598 RESID 18 (R): N 116.467 116.467 116.706 -0.239 RESID 18 (R): C 179.351 179.351 177.915 1.436 RESID 18 (R): CA 58.853 58.853 59.850 -0.997 RESID 18 (R): CB 28.926 28.926 29.050 -0.124 RESID 18 (R): H 7.914 7.914 7.689 0.225 RESID 19 (T): N 119.838 119.838 118.241 1.597 RESID 19 (T): C 175.796 175.796 176.472 -0.676 RESID 19 (T): CA 65.919 65.919 66.864 -0.945 RESID 19 (T): CB 67.762 67.762 68.335 -0.573 RESID 19 (T): H 7.620 7.620 7.303 0.317 RESID 20 (L): N 121.383 121.383 122.385 -1.002 RESID 20 (L): C 178.591 178.591 178.284 0.307 RESID 20 (L): CA 57.802 57.802 58.807 -1.005 RESID 20 (L): CB 40.426 40.426 42.053 -1.627 RESID 20 (L): H 7.963 7.963 8.478 -0.515 RESID 21 (N): N 116.284 116.284 117.698 -1.414 RESID 21 (N): C 177.526 177.526 177.490 0.036 RESID 21 (N): CA 55.679 55.679 56.262 -0.583 RESID 21 (N): CB 37.657 37.657 38.147 -0.490 RESID 21 (N): H 8.518 8.518 8.379 0.139 RESID 22 (A): N 122.464 122.464 123.374 -0.910 RESID 22 (A): CA 54.486 54.486 55.015 -0.529 RESID 22 (A): CB 17.409 17.409 18.060 -0.651 RESID 22 (A): H 7.686 7.686 8.004 -0.318 RESID 23 (W): C 175.906 175.906 178.017 -2.111 RESID 23 (W): CA 58.118 58.118 60.152 -2.034 RESID 24 (V): N 118.364 118.364 114.409 3.955 RESID 24 (V): C 178.306 178.306 177.576 0.730 RESID 24 (V): CA 66.121 66.121 65.383 0.738 RESID 24 (V): CB 30.675 30.675 31.234 -0.559 RESID 24 (V): H 8.211 8.211 8.123 0.088 RESID 25 (K): N 118.058 118.058 121.294 -3.236 RESID 25 (K): C 178.704 178.704 178.628 0.076 RESID 25 (K): CA 58.386 58.386 59.573 -1.187 RESID 25 (K): CB 30.792 30.792 32.463 -1.671 RESID 25 (K): H 7.664 7.664 7.459 0.205 RESID 26 (V): C 177.469 177.469 177.802 -0.333 RESID 26 (V): CA 65.601 65.601 66.784 -1.183 RESID 27 (V): N 120.450 120.450 118.736 1.714 RESID 27 (V): C 179.017 179.017 177.743 1.274 RESID 27 (V): CA 65.332 65.332 65.922 -0.590 RESID 27 (V): H 7.267 7.267 7.368 -0.101 RESID 28 (E): N 120.013 120.013 119.055 0.958 RESID 28 (E): C 178.548 178.548 179.240 -0.692 RESID 28 (E): CA 58.829 58.829 59.299 -0.470 RESID 28 (E): CB 28.996 28.996 29.420 -0.424 RESID 28 (E): H 8.152 8.152 7.599 0.553 RESID 29 (E): N 116.341 116.341 118.393 -2.052 RESID 29 (E): C 178.425 178.425 178.732 -0.307 RESID 29 (E): CA 58.074 58.074 58.038 0.035 RESID 29 (E): CB 29.963 29.963 30.451 -0.488 RESID 29 (E): H 8.016 8.016 8.038 -0.022 RESID 30 (K): N 115.917 115.917 119.549 -3.632 RESID 30 (K): C 176.723 176.723 175.666 1.057 RESID 30 (K): CA 54.979 54.979 54.112 0.867 RESID 30 (K): CB 31.428 31.428 29.968 1.460 RESID 30 (K): H 8.305 8.305 8.260 0.045 RESID 31 (A): N 123.568 123.568 123.304 0.264 RESID 31 (A): C 174.002 174.002 176.647 -2.645 RESID 31 (A): CA 52.659 52.659 54.390 -1.731 RESID 31 (A): CB 16.561 16.561 18.429 -1.868 RESID 31 (A): H 7.776 7.776 7.256 0.520 RESID 32 (F): N 113.734 113.734 116.769 -3.035 RESID 32 (F): C 174.655 174.655 174.651 0.004 RESID 32 (F): CA 57.609 57.609 55.799 1.810 RESID 32 (F): CB 36.684 36.684 38.115 -1.431 RESID 32 (F): H 7.165 7.165 8.079 -0.914 RESID 33 (S): N 114.771 114.771 118.621 -3.850 RESID 33 (S): C 173.330 173.330 174.447 -1.117 RESID 33 (S): CA 56.575 56.575 57.298 -0.723 RESID 33 (S): CB 62.710 62.710 63.149 -0.439 RESID 33 (S): H 7.103 7.103 7.497 -0.394 RESID 34 (P): C 178.587 178.587 178.346 0.241 RESID 34 (P): CA 65.758 65.758 65.448 0.310 RESID 34 (P): CB 30.853 30.853 31.814 -0.961 RESID 35 (E): N 116.146 116.146 116.477 -0.331 RESID 35 (E): C 177.344 177.344 178.525 -1.181 RESID 35 (E): CA 58.325 58.325 59.270 -0.945 RESID 35 (E): CB 28.896 28.896 28.649 0.247 RESID 35 (E): H 8.524 8.524 8.823 -0.299 RESID 36 (V): N 117.234 117.234 119.806 -2.572 RESID 36 (V): C 176.812 176.812 177.298 -0.486 RESID 36 (V): CA 64.662 64.662 65.765 -1.103 RESID 36 (V): CB 30.815 30.815 31.861 -1.046 RESID 36 (V): H 8.182 8.182 7.925 0.257 RESID 37 (I): N 119.576 119.576 120.616 -1.040 RESID 37 (I): C 175.364 175.364 174.885 0.479 RESID 37 (I): CA 67.294 67.294 67.165 0.129 RESID 37 (I): CB 34.073 34.073 35.531 -1.458 RESID 37 (I): H 7.438 7.438 7.574 -0.136 RESID 38 (P): C 180.208 180.208 179.061 1.147 RESID 38 (P): CA 64.949 64.949 65.981 -1.032 RESID 38 (P): CB 29.647 29.647 31.618 -1.971 RESID 39 (M): N 116.366 116.366 117.137 -0.771 RESID 39 (M): C 177.328 177.328 178.231 -0.903 RESID 39 (M): CA 57.774 57.774 58.372 -0.598 RESID 39 (M): CB 31.107 31.107 32.047 -0.940 RESID 39 (M): H 7.018 7.018 7.555 -0.537 RESID 40 (F): N 120.980 120.980 120.745 0.235 RESID 40 (F): C 178.739 178.739 177.100 1.639 RESID 40 (F): CA 61.458 61.458 61.592 -0.134 RESID 40 (F): CB 37.615 37.615 38.998 -1.383 RESID 40 (F): H 8.748 8.748 8.842 -0.094 RESID 41 (S): N 114.837 114.837 115.173 -0.336 RESID 41 (S): C 175.784 175.784 176.621 -0.837 RESID 41 (S): CA 61.979 61.979 61.362 0.617 RESID 41 (S): H 8.327 8.327 8.145 0.182 RESID 42 (A): N 122.409 122.409 125.350 -2.941 RESID 42 (A): C 180.423 180.423 180.227 0.196 RESID 42 (A): CA 54.191 54.191 54.569 -0.378 RESID 42 (A): CB 17.418 17.418 18.653 -1.235 RESID 42 (A): H 7.703 7.703 7.569 0.134 RESID 43 (L): C 176.663 176.663 178.542 -1.879 RESID 43 (L): CA 55.701 55.701 56.976 -1.275 RESID 44 (S): N 109.630 109.630 112.683 -3.053 RESID 44 (S): C 174.789 174.789 173.517 1.272 RESID 44 (S): CA 57.060 57.060 57.679 -0.619 RESID 44 (S): CB 62.801 62.801 62.647 0.154 RESID 44 (S): H 7.083 7.083 7.563 -0.480 RESID 45 (E): N 125.573 125.573 122.156 3.417 RESID 45 (E): C 178.209 178.209 177.460 0.749 RESID 45 (E): CA 57.828 57.828 57.407 0.421 RESID 45 (E): CB 28.286 28.286 29.209 -0.923 RESID 45 (E): H 7.005 7.005 7.209 -0.204 RESID 46 (G): N 115.883 115.883 110.878 5.005 RESID 46 (G): C 174.335 174.335 173.930 0.405 RESID 46 (G): CA 45.438 45.438 45.202 0.236 RESID 46 (G): H 9.218 9.218 8.617 0.601 RESID 47 (A): N 120.289 120.289 124.670 -4.381 RESID 47 (A): C 178.457 178.457 177.047 1.410 RESID 47 (A): CA 52.699 52.699 52.063 0.636 RESID 47 (A): CB 19.300 19.300 19.516 -0.216 RESID 47 (A): H 7.425 7.425 7.454 -0.028 RESID 48 (T): N 109.456 109.456 115.799 -6.343 RESID 48 (T): C 174.625 174.625 174.571 0.054 RESID 48 (T): CA 59.497 59.497 60.166 -0.668 RESID 48 (T): CB 68.913 68.913 68.403 0.510 RESID 48 (T): H 8.714 8.714 8.064 0.650 RESID 49 (P): C 176.943 176.943 178.435 -1.492 RESID 49 (P): CA 66.751 66.751 66.217 0.534 RESID 49 (P): CB 29.736 29.736 31.631 -1.895 RESID 50 (Q): N 116.430 116.430 117.388 -0.958 RESID 50 (Q): C 178.919 178.919 178.260 0.659 RESID 50 (Q): CA 59.693 59.693 59.010 0.683 RESID 50 (Q): CB 28.084 28.084 28.317 -0.233 RESID 50 (Q): H 8.343 8.343 8.032 0.311 RESID 51 (D): N 120.777 120.777 120.736 0.041 RESID 51 (D): C 178.224 178.224 178.877 -0.653 RESID 51 (D): CA 57.243 57.243 57.227 0.016 RESID 51 (D): CB 40.659 40.659 40.498 0.161 RESID 51 (D): H 7.911 7.911 7.635 0.276 RESID 52 (L): N 120.348 120.348 119.678 0.670 RESID 52 (L): C 178.982 178.982 179.144 -0.162 RESID 52 (L): CA 57.719 57.719 58.314 -0.595 RESID 52 (L): CB 39.370 39.370 41.806 -2.436 RESID 52 (L): H 8.047 8.047 8.264 -0.217 RESID 53 (N): N 118.184 118.184 117.384 0.800 RESID 53 (N): C 178.149 178.149 177.667 0.482 RESID 53 (N): CA 56.040 56.040 56.689 -0.649 RESID 53 (N): CB 36.716 36.716 38.593 -1.877 RESID 53 (N): H 8.598 8.598 8.362 0.236 RESID 54 (T): N 120.221 120.221 118.334 1.887 RESID 54 (T): C 177.093 177.093 176.503 0.590 RESID 54 (T): CA 66.747 66.747 66.760 -0.013 RESID 54 (T): CB 67.605 67.605 68.718 -1.113 RESID 54 (T): H 8.376 8.376 8.004 0.372 RESID 55 (M): N 120.351 120.351 120.002 0.349 RESID 55 (M): C 179.471 179.471 179.408 0.063 RESID 55 (M): CA 59.922 59.922 58.088 1.834 RESID 55 (M): CB 32.091 32.091 31.931 0.160 RESID 55 (M): H 7.899 7.899 7.987 -0.088 RESID 56 (L): N 121.056 121.056 119.953 1.103 RESID 56 (L): C 178.977 178.977 179.569 -0.592 RESID 56 (L): CA 57.792 57.792 57.496 0.296 RESID 56 (L): CB 40.223 40.223 41.453 -1.230 RESID 56 (L): H 8.531 8.531 8.043 0.488 RESID 57 (N): N 116.462 116.462 117.895 -1.433 RESID 57 (N): C 177.102 177.102 177.830 -0.728 RESID 57 (N): CA 54.773 54.773 55.956 -1.183 RESID 57 (N): CB 37.592 37.592 38.538 -0.946 RESID 57 (N): H 8.376 8.376 8.606 -0.230 RESID 58 (T): N 111.759 111.759 114.873 -3.114 RESID 58 (T): C 174.958 174.958 175.645 -0.687 RESID 58 (T): CA 63.640 63.640 65.058 -1.418 RESID 58 (T): CB 69.069 69.069 69.324 -0.255 RESID 58 (T): H 7.485 7.485 7.755 -0.270 RESID 59 (V): N 120.111 120.111 116.274 3.837 RESID 59 (V): C 175.994 175.994 176.256 -0.262 RESID 59 (V): CA 62.564 62.564 59.696 2.868 RESID 59 (V): CB 30.523 30.523 30.800 -0.277 RESID 59 (V): H 7.304 7.304 7.567 -0.263 RESID 60 (G): N 113.268 113.268 111.074 2.194 RESID 60 (G): C 174.472 174.472 175.215 -0.743 RESID 60 (G): CA 44.892 44.892 47.162 -2.270 RESID 60 (G): H 8.192 8.192 7.456 0.736 RESID 61 (G): N 108.982 108.982 107.874 1.108 RESID 61 (G): C 173.931 173.931 175.319 -1.388 RESID 61 (G): CA 44.891 44.891 45.865 -0.975 RESID 61 (G): H 8.208 8.208 8.241 -0.033 RESID 62 (H): N 119.366 119.366 122.219 -2.853 RESID 62 (H): CA 55.375 55.375 55.647 -0.272 RESID 62 (H): CB 28.338 28.338 27.803 0.535 RESID 62 (H): H 8.250 8.250 7.597 0.653 RESID 63 (Q): N 120.109 120.109 124.244 -4.135 RESID 63 (Q): C 178.616 178.616 177.512 1.104 RESID 63 (Q): CA 60.120 60.120 59.729 0.391 RESID 63 (Q): CB 27.520 27.520 28.914 -1.394 RESID 63 (Q): H 8.314 8.314 7.944 0.370 RESID 64 (A): N 122.074 122.074 121.977 0.097 RESID 64 (A): C 180.645 180.645 179.029 1.616 RESID 64 (A): CA 54.781 54.781 54.784 -0.003 RESID 64 (A): CB 16.830 16.830 18.162 -1.332 RESID 64 (A): H 8.641 8.641 8.430 0.211 RESID 65 (A): N 122.037 122.037 120.476 1.561 RESID 65 (A): C 179.165 179.165 178.938 0.227 RESID 65 (A): CA 54.300 54.300 54.828 -0.528 RESID 65 (A): CB 17.403 17.403 18.363 -0.960 RESID 65 (A): H 7.947 7.947 8.019 -0.072 RESID 66 (M): N 115.905 115.905 118.816 -2.911 RESID 66 (M): C 179.427 179.427 178.363 1.064 RESID 66 (M): CA 56.210 56.210 59.130 -2.921 RESID 66 (M): CB 29.680 29.680 32.628 -2.948 RESID 66 (M): H 8.328 8.328 8.543 -0.215 RESID 67 (Q): N 120.620 120.620 118.523 2.097 RESID 67 (Q): C 178.381 178.381 178.650 -0.269 RESID 67 (Q): CA 58.494 58.494 59.052 -0.558 RESID 67 (Q): CB 26.902 26.902 28.654 -1.752 RESID 67 (Q): H 8.177 8.177 8.232 -0.055 RESID 68 (M): N 119.708 119.708 118.636 1.072 RESID 68 (M): C 179.669 179.669 178.978 0.691 RESID 68 (M): CA 58.422 58.422 57.395 1.028 RESID 68 (M): CB 31.717 31.717 31.974 -0.257 RESID 68 (M): H 7.565 7.565 7.746 -0.181 RESID 69 (L): N 123.233 123.233 119.974 3.259 RESID 69 (L): C 178.454 178.454 179.004 -0.550 RESID 69 (L): CA 58.509 58.509 58.087 0.422 RESID 69 (L): CB 40.712 40.712 41.153 -0.441 RESID 69 (L): H 8.292 8.292 8.500 -0.208 RESID 70 (K): N 119.545 119.545 120.297 -0.752 RESID 70 (K): C 178.891 178.891 178.803 0.088 RESID 70 (K): CA 59.369 59.369 60.390 -1.021 RESID 70 (K): CB 30.800 30.800 32.352 -1.552 RESID 70 (K): H 8.309 8.309 8.424 -0.115 RESID 71 (E): N 119.052 119.052 117.964 1.088 RESID 71 (E): C 179.463 179.463 179.503 -0.040 RESID 71 (E): CA 59.085 59.085 59.700 -0.616 RESID 71 (E): CB 28.395 28.395 29.326 -0.930 RESID 71 (E): H 8.167 8.167 8.010 0.157 RESID 72 (T): N 117.959 117.959 117.647 0.312 RESID 72 (T): C 175.916 175.916 176.646 -0.730 RESID 72 (T): CA 66.929 66.929 67.071 -0.142 RESID 72 (T): CB 68.245 68.245 68.713 -0.468 RESID 72 (T): H 7.798 7.798 7.739 0.059 RESID 73 (I): N 122.304 122.304 121.611 0.693 RESID 73 (I): C 176.862 176.862 177.772 -0.910 RESID 73 (I): CA 65.578 65.578 66.222 -0.644 RESID 73 (I): CB 37.005 37.005 37.853 -0.848 RESID 73 (I): H 8.264 8.264 8.639 -0.375 RESID 74 (N): N 116.969 116.969 118.116 -1.147 RESID 74 (N): C 178.642 178.642 177.225 1.417 RESID 74 (N): CA 55.608 55.608 56.630 -1.022 RESID 74 (N): CB 36.993 36.993 38.361 -1.368 RESID 74 (N): H 8.168 8.168 8.605 -0.437 RESID 75 (E): N 122.119 122.119 120.430 1.689 RESID 75 (E): C 179.549 179.549 178.561 0.988 RESID 75 (E): CA 58.922 58.922 59.266 -0.344 RESID 75 (E): CB 28.408 28.408 29.410 -1.002 RESID 75 (E): H 7.917 7.917 7.891 0.026 RESID 76 (E): N 120.864 120.864 119.258 1.606 RESID 76 (E): C 179.419 179.419 178.379 1.040 RESID 76 (E): CA 57.666 57.666 58.465 -0.799 RESID 76 (E): CB 26.090 26.090 28.837 -2.747 RESID 76 (E): H 8.093 8.093 8.098 -0.005 RESID 77 (A): N 124.313 124.313 121.128 3.185 RESID 77 (A): C 178.886 178.886 179.567 -0.681 RESID 77 (A): CA 54.409 54.409 54.960 -0.551 RESID 77 (A): CB 16.646 16.646 18.090 -1.444 RESID 77 (A): H 8.252 8.252 8.019 0.233 RESID 78 (A): N 119.677 119.677 120.282 -0.605 RESID 78 (A): C 181.363 181.363 179.679 1.684 RESID 78 (A): CA 54.216 54.216 54.918 -0.702 RESID 78 (A): CB 16.780 16.780 18.255 -1.475 RESID 78 (A): H 7.448 7.448 7.669 -0.221 RESID 79 (E): N 121.439 121.439 118.554 2.885 RESID 79 (E): C 178.435 178.435 178.509 -0.074 RESID 79 (E): CA 58.108 58.108 58.783 -0.675 RESID 79 (E): CB 28.086 28.086 29.381 -1.295 RESID 79 (E): H 7.703 7.703 7.633 0.070 RESID 80 (W): N 121.542 121.542 122.561 -1.019 RESID 80 (W): C 179.638 179.638 178.328 1.310 RESID 80 (W): CA 61.332 61.332 60.765 0.567 RESID 80 (W): CB 28.839 28.839 29.527 -0.688 RESID 80 (W): H 8.403 8.403 8.821 -0.418 RESID 81 (D): N 120.032 120.032 119.925 0.107 RESID 81 (D): C 178.560 178.560 177.933 0.627 RESID 81 (D): CA 57.136 57.136 56.898 0.238 RESID 81 (D): CB 38.998 38.998 40.473 -1.475 RESID 81 (D): H 8.160 8.160 8.137 0.023 RESID 82 (R): N 121.010 121.010 119.008 2.002 RESID 82 (R): C 178.218 178.218 178.337 -0.119 RESID 82 (R): CA 58.773 58.773 58.684 0.089 RESID 82 (R): CB 29.634 29.634 30.255 -0.621 RESID 82 (R): H 7.773 7.773 7.351 0.422 RESID 83 (L): N 117.073 117.073 118.449 -1.376 RESID 83 (L): C 176.303 176.303 177.123 -0.820 RESID 83 (L): CA 54.728 54.728 56.525 -1.797 RESID 83 (L): CB 41.595 41.595 42.399 -0.804 RESID 83 (L): H 7.524 7.524 7.806 -0.282 RESID 84 (H): N 117.332 117.332 114.216 3.116 RESID 84 (H): CA 52.667 52.667 52.573 0.094 RESID 84 (H): CB 26.492 26.492 28.552 -2.061 RESID 84 (H): H 7.605 7.605 7.952 -0.347 RESID 85 (P): C 177.121 177.121 176.965 0.156 RESID 85 (P): CA 62.693 62.693 62.839 -0.146 RESID 85 (P): CB 30.970 30.970 32.403 -1.433 RESID 86 (V): N 121.026 121.026 122.623 -1.597 RESID 86 (V): C 176.285 176.285 176.297 -0.012 RESID 86 (V): CA 61.702 61.702 63.219 -1.517 RESID 86 (V): CB 31.980 31.980 32.455 -0.475 RESID 86 (V): H 8.128 8.128 8.459 -0.331 RESID 87 (H): N 125.331 125.331 124.629 0.702 RESID 87 (H): CA 55.413 55.413 55.009 0.404 RESID 87 (H): CB 29.192 29.192 31.313 -2.121 RESID 87 (H): H 8.764 8.764 8.681 0.083 RESID 88 (A): N 127.669 127.669 128.529 -0.860 RESID 88 (A): C 177.486 177.486 178.143 -0.657 RESID 88 (A): CA 51.838 51.838 52.373 -0.535 RESID 88 (A): CB 18.382 18.382 18.581 -0.199 RESID 88 (A): H 8.390 8.390 8.484 -0.094 RESID 89 (G): N 109.329 109.329 107.785 1.544 RESID 89 (G): C 171.236 171.236 172.816 -1.580 RESID 89 (G): CA 43.948 43.948 44.097 -0.149 RESID 89 (G): H 7.941 7.941 7.141 0.800 RESID 90 (P): C 176.958 176.958 176.286 0.672 RESID 90 (P): CA 62.511 62.511 63.018 -0.507 RESID 90 (P): CB 31.228 31.228 32.550 -1.322 RESID 91 (I): N 122.182 122.182 117.125 5.057 RESID 91 (I): C 175.783 175.783 175.668 0.115 RESID 91 (I): CA 59.715 59.715 60.123 -0.408 RESID 91 (I): CB 37.690 37.690 38.708 -1.018 RESID 91 (I): H 8.241 8.241 7.984 0.257 RESID 92 (A): N 130.752 130.752 129.798 0.954 RESID 92 (A): C 175.049 175.049 177.287 -2.238 RESID 92 (A): CA 50.053 50.053 50.606 -0.553 RESID 92 (A): CB 17.025 17.025 18.271 -1.246 RESID 92 (A): H 8.263 8.263 8.478 -0.215 RESID 93 (P): C 178.175 178.175 177.070 1.105 RESID 93 (P): CA 63.531 63.531 64.541 -1.010 RESID 93 (P): CB 30.598 30.598 31.860 -1.262 RESID 94 (G): N 112.274 112.274 103.751 8.523 RESID 94 (G): C 174.269 174.269 173.837 0.432 RESID 94 (G): CA 44.950 44.950 44.891 0.059 RESID 94 (G): H 8.613 8.613 8.111 0.502 RESID 95 (Q): N 120.049 120.049 118.924 1.125 RESID 95 (Q): C 175.195 175.195 175.203 -0.008 RESID 95 (Q): CA 54.181 54.181 54.527 -0.346 RESID 95 (Q): CB 28.964 28.964 30.896 -1.932 RESID 95 (Q): H 7.788 7.788 7.881 -0.093 RESID 96 (M): N 121.542 121.542 119.827 1.715 RESID 96 (M): C 176.075 176.075 175.934 0.141 RESID 96 (M): CA 54.302 54.302 53.455 0.847 RESID 96 (M): CB 33.487 33.487 34.286 -0.799 RESID 96 (M): H 8.414 8.414 8.310 0.104 RESID 97 (R): N 123.895 123.895 124.721 -0.826 RESID 97 (R): C 174.886 174.886 176.107 -1.221 RESID 97 (R): CA 54.851 54.851 56.401 -1.550 RESID 97 (R): CB 29.102 29.102 31.317 -2.215 RESID 97 (R): H 8.668 8.668 8.606 0.062 RESID 98 (E): N 123.454 123.454 125.222 -1.768 RESID 98 (E): C 174.698 174.698 175.287 -0.589 RESID 98 (E): CA 53.934 53.934 54.893 -0.959 RESID 98 (E): CB 28.870 28.870 29.821 -0.951 RESID 98 (E): H 8.640 8.640 8.691 -0.051 RESID 99 (P): C 177.310 177.310 176.421 0.889 RESID 99 (P): CA 62.255 62.255 62.059 0.196 RESID 100 (R): N 122.249 122.249 120.360 1.889 RESID 100 (R): C 178.541 178.541 178.528 0.013 RESID 100 (R): CA 52.791 52.791 55.156 -2.365 RESID 100 (R): CB 29.651 29.651 31.724 -2.073 RESID 100 (R): H 9.705 9.705 8.502 1.203 RESID 101 (G): N 117.171 117.171 109.388 7.783 RESID 101 (G): C 176.082 176.082 176.178 -0.096 RESID 101 (G): CA 47.978 47.978 47.321 0.657 RESID 101 (G): H 11.576 11.576 9.195 2.381 RESID 102 (S): N 115.107 115.107 116.038 -0.931 RESID 102 (S): C 176.928 176.928 176.041 0.887 RESID 102 (S): CA 60.505 60.505 61.444 -0.939 RESID 102 (S): CB 61.273 61.273 62.453 -1.180 RESID 102 (S): H 9.200 9.200 8.481 0.719 RESID 103 (D): N 123.327 123.327 123.268 0.059 RESID 103 (D): C 179.792 179.792 177.735 2.057 RESID 103 (D): CA 56.436 56.436 56.860 -0.424 RESID 103 (D): CB 40.660 40.660 40.437 0.223 RESID 103 (D): H 7.313 7.313 7.434 -0.121 RESID 104 (I): N 126.089 126.089 118.711 7.378 RESID 104 (I): C 172.708 172.708 176.381 -3.673 RESID 104 (I): CA 65.268 65.268 63.903 1.365 RESID 104 (I): CB 35.733 35.733 37.465 -1.732 RESID 104 (I): H 7.376 7.376 7.441 -0.065 RESID 105 (A): N 112.574 112.574 118.178 -5.604 RESID 105 (A): C 177.245 177.245 177.536 -0.291 RESID 105 (A): CA 50.158 50.158 51.575 -1.417 RESID 105 (A): CB 17.583 17.583 19.104 -1.521 RESID 105 (A): H 6.905 6.905 7.507 -0.602 RESID 106 (G): N 102.545 102.545 106.726 -4.181 RESID 106 (G): C 173.806 173.806 175.461 -1.655 RESID 106 (G): CA 44.935 44.935 45.821 -0.886 RESID 106 (G): H 6.901 6.901 7.316 -0.415 RESID 107 (T): N 113.545 113.545 115.632 -2.087 RESID 107 (T): C 176.994 176.994 175.613 1.381 RESID 107 (T): CA 63.491 63.491 65.063 -1.572 RESID 107 (T): CB 68.163 68.163 68.890 -0.727 RESID 107 (T): H 8.167 8.167 7.861 0.306 RESID 108 (T): N 106.587 106.587 115.641 -9.054 RESID 108 (T): C 173.286 173.286 173.298 -0.012 RESID 108 (T): CA 60.644 60.644 62.446 -1.802 RESID 108 (T): CB 68.841 68.841 69.704 -0.863 RESID 108 (T): H 7.078 7.078 7.654 -0.576 RESID 109 (S): N 112.545 112.545 117.207 -4.662 RESID 109 (S): C 174.072 174.072 173.354 0.718 RESID 109 (S): CA 53.759 53.759 57.102 -3.343 RESID 109 (S): CB 65.925 65.925 65.852 0.073 RESID 109 (S): H 7.063 7.063 7.775 -0.712 RESID 110 (T): N 113.000 113.000 115.300 -2.300 RESID 110 (T): C 175.876 175.876 175.477 0.399 RESID 110 (T): CA 59.109 59.109 61.142 -2.033 RESID 110 (T): CB 70.769 70.769 70.267 0.502 RESID 110 (T): H 8.787 8.787 8.314 0.473 RESID 111 (L): N 122.955 122.955 125.305 -2.350 RESID 111 (L): C 178.190 178.190 178.213 -0.023 RESID 111 (L): CA 57.509 57.509 58.240 -0.731 RESID 111 (L): CB 39.984 39.984 41.322 -1.338 RESID 111 (L): H 8.744 8.744 8.619 0.125 RESID 112 (Q): N 116.038 116.038 118.249 -2.211 RESID 112 (Q): C 179.694 179.694 178.318 1.376 RESID 112 (Q): CA 59.104 59.104 59.127 -0.023 RESID 112 (Q): CB 26.831 26.831 27.080 -0.249 RESID 112 (Q): H 8.087 8.087 8.676 -0.589 RESID 113 (E): N 121.141 121.141 118.819 2.322 RESID 113 (E): C 177.739 177.739 179.102 -1.363 RESID 113 (E): CA 58.363 58.363 59.273 -0.909 RESID 113 (E): CB 28.268 28.268 28.614 -0.346 RESID 113 (E): H 7.597 7.597 8.546 -0.949 RESID 114 (Q): N 118.191 118.191 119.598 -1.407 RESID 114 (Q): C 178.242 178.242 178.780 -0.538 RESID 114 (Q): CA 59.584 59.584 59.383 0.201 RESID 114 (Q): CB 26.944 26.944 28.912 -1.968 RESID 114 (Q): H 7.939 7.939 8.201 -0.262 RESID 115 (I): N 118.450 118.450 120.063 -1.613 RESID 115 (I): C 179.560 179.560 178.208 1.352 RESID 115 (I): CA 65.128 65.128 65.028 0.101 RESID 115 (I): CB 37.374 37.374 37.709 -0.334 RESID 115 (I): H 8.568 8.568 8.678 -0.110 RESID 116 (G): N 111.333 111.333 108.514 2.819 RESID 116 (G): C 176.068 176.068 175.579 0.489 RESID 116 (G): CA 46.753 46.753 46.846 -0.093 RESID 116 (G): H 8.096 8.096 8.144 -0.048 RESID 117 (W): N 121.898 121.898 121.180 0.718 RESID 117 (W): C 178.922 178.922 178.221 0.701 RESID 117 (W): CA 61.621 61.621 58.873 2.748 RESID 117 (W): CB 26.857 26.857 29.471 -2.614 RESID 117 (W): H 8.209 8.209 7.827 0.382 RESID 118 (M): N 116.542 116.542 117.456 -0.914 RESID 118 (M): C 177.388 177.388 177.328 0.060 RESID 118 (M): CA 59.236 59.236 57.954 1.282 RESID 118 (M): CB 33.926 33.926 32.849 1.077 RESID 118 (M): H 8.444 8.444 8.340 0.104 RESID 119 (T): N 105.059 105.059 107.755 -2.696 RESID 119 (T): C 173.698 173.698 174.842 -1.144 RESID 119 (T): CA 60.733 60.733 61.363 -0.630 RESID 119 (T): CB 69.513 69.513 69.516 -0.003 RESID 119 (T): H 7.846 7.846 7.821 0.025 RESID 120 (H): N 123.771 123.771 123.489 0.282 RESID 120 (H): CA 56.833 56.833 57.098 -0.265 RESID 120 (H): CB 28.064 28.064 31.097 -3.033 RESID 120 (H): H 7.164 7.164 7.785 -0.621 RESID 121 (N): N 119.903 119.903 119.734 0.169 RESID 121 (N): C 172.676 172.676 173.527 -0.851 RESID 121 (N): CA 48.856 48.856 50.199 -1.343 RESID 121 (N): CB 39.097 39.097 38.225 0.872 RESID 121 (N): H 7.343 7.343 7.464 -0.121 RESID 123 (P): C 177.534 177.534 176.309 1.225 RESID 123 (P): CA 63.741 63.741 63.355 0.386 RESID 123 (P): CB 31.775 31.775 32.221 -0.446 RESID 124 (I): N 122.849 122.849 122.393 0.456 RESID 124 (I): C 176.283 176.283 174.734 1.549 RESID 124 (I): CA 58.730 58.730 58.117 0.613 RESID 124 (I): CB 37.233 37.233 38.456 -1.223 RESID 124 (I): H 8.169 8.169 8.580 -0.411 RESID 125 (P): C 176.868 176.868 177.484 -0.616 RESID 125 (P): CA 62.385 62.385 62.041 0.343 RESID 125 (P): CB 27.782 27.782 29.740 -1.958 RESID 126 (V): N 116.294 116.294 119.355 -3.061 RESID 126 (V): C 176.590 176.590 177.143 -0.553 RESID 126 (V): CA 65.363 65.363 65.781 -0.418 RESID 126 (V): CB 29.835 29.835 30.887 -1.052 RESID 126 (V): H 8.970 8.970 8.157 0.813 RESID 127 (G): N 106.447 106.447 108.290 -1.843 RESID 127 (G): C 174.703 174.703 175.421 -0.718 RESID 127 (G): CA 46.749 46.749 47.274 -0.525 RESID 127 (G): H 7.652 7.652 7.672 -0.020 RESID 128 (E): N 121.623 121.623 121.851 -0.228 RESID 128 (E): C 179.564 179.564 178.649 0.915 RESID 128 (E): CA 57.803 57.803 59.120 -1.317 RESID 128 (E): CB 28.431 28.431 29.522 -1.091 RESID 128 (E): H 7.487 7.487 7.529 -0.042 RESID 129 (I): N 121.512 121.512 119.706 1.806 RESID 129 (I): C 176.160 176.160 177.555 -1.395 RESID 129 (I): CA 64.812 64.812 63.675 1.137 RESID 129 (I): CB 37.048 37.048 36.462 0.586 RESID 129 (I): H 7.989 7.989 7.998 -0.009 RESID 130 (Y): N 117.173 117.173 120.221 -3.048 RESID 130 (Y): C 178.253 178.253 177.041 1.212 RESID 130 (Y): CA 55.781 55.781 59.959 -4.178 RESID 130 (Y): CB 35.821 35.821 37.608 -1.786 RESID 130 (Y): H 7.165 7.165 7.740 -0.575 RESID 131 (K): N 116.783 116.783 119.473 -2.690 RESID 131 (K): C 177.704 177.704 178.576 -0.872 RESID 131 (K): CA 59.987 59.987 59.743 0.243 RESID 131 (K): CB 31.065 31.065 32.146 -1.081 RESID 131 (K): H 7.893 7.893 7.788 0.105 RESID 132 (R): N 118.109 118.109 119.763 -1.654 RESID 132 (R): C 179.163 179.163 178.339 0.824 RESID 132 (R): CA 59.443 59.443 59.945 -0.502 RESID 132 (R): CB 28.311 28.311 30.161 -1.850 RESID 132 (R): H 7.444 7.444 7.879 -0.435 RESID 133 (W): N 122.208 122.208 118.451 3.757 RESID 133 (W): C 178.412 178.412 178.966 -0.554 RESID 133 (W): CA 57.982 57.982 58.552 -0.570 RESID 133 (W): CB 28.473 28.473 28.467 0.006 RESID 133 (W): H 7.848 7.848 7.622 0.226 RESID 134 (I): N 119.377 119.377 120.122 -0.745 RESID 134 (I): C 178.229 178.229 178.267 -0.038 RESID 134 (I): CA 64.967 64.967 65.731 -0.764 RESID 134 (I): CB 36.899 36.899 37.429 -0.530 RESID 134 (I): H 8.366 8.366 7.871 0.495 RESID 135 (I): N 121.583 121.583 120.022 1.561 RESID 135 (I): C 178.458 178.458 177.961 0.497 RESID 135 (I): CA 65.759 65.759 65.635 0.124 RESID 135 (I): CB 36.560 36.560 37.632 -1.072 RESID 135 (I): H 8.721 8.721 8.072 0.649 RESID 136 (L): N 122.910 122.910 120.142 2.768 RESID 136 (L): C 180.667 180.667 179.467 1.200 RESID 136 (L): CA 58.390 58.390 57.972 0.417 RESID 136 (L): CB 40.278 40.278 41.214 -0.936 RESID 136 (L): H 8.195 8.195 8.247 -0.052 RESID 137 (G): N 108.295 108.295 107.134 1.161 RESID 137 (G): C 175.559 175.559 176.079 -0.520 RESID 137 (G): CA 47.061 47.061 47.055 0.006 RESID 137 (G): H 8.105 8.105 7.968 0.137 RESID 138 (L): N 123.082 123.082 122.375 0.707 RESID 138 (L): C 178.850 178.850 178.929 -0.079 RESID 138 (L): CA 57.568 57.568 57.910 -0.342 RESID 138 (L): CB 40.986 40.986 41.632 -0.646 RESID 138 (L): H 9.333 9.333 8.326 1.007 RESID 139 (N): N 117.938 117.938 117.724 0.214 RESID 139 (N): C 177.742 177.742 177.393 0.349 RESID 139 (N): CA 56.583 56.583 57.119 -0.536 RESID 139 (N): CB 38.574 38.574 38.108 0.466 RESID 139 (N): H 8.607 8.607 8.365 0.242 RESID 140 (K): N 119.634 119.634 121.021 -1.387 RESID 140 (K): C 178.941 178.941 178.514 0.427 RESID 140 (K): CA 59.532 59.532 59.486 0.046 RESID 140 (K): CB 31.590 31.590 32.348 -0.758 RESID 140 (K): H 7.489 7.489 7.540 -0.051 RESID 141 (I): N 120.495 120.495 119.690 0.805 RESID 141 (I): C 178.242 178.242 177.763 0.479 RESID 141 (I): CA 64.715 64.715 65.290 -0.575 RESID 141 (I): CB 37.361 37.361 38.196 -0.835 RESID 141 (I): H 7.820 7.820 7.853 -0.033 RESID 142 (V): N 118.963 118.963 118.391 0.572 RESID 142 (V): C 178.837 178.837 178.022 0.815 RESID 142 (V): CA 65.102 65.102 66.083 -0.981 RESID 142 (V): CB 30.802 30.802 31.698 -0.896 RESID 142 (V): H 8.420 8.420 8.353 0.067 RESID 143 (R): N 118.110 118.110 118.925 -0.815 RESID 143 (R): C 177.905 177.905 178.706 -0.801 RESID 143 (R): CA 58.020 58.020 58.551 -0.531 RESID 143 (R): CB 29.103 29.103 29.672 -0.569 RESID 143 (R): H 7.513 7.513 8.210 -0.697 RESID 144 (M): N 118.063 118.063 118.316 -0.253 RESID 144 (M): CA 57.002 57.002 58.642 -1.640 RESID 144 (M): CB 31.937 31.937 32.537 -0.600 RESID 144 (M): H 7.708 7.708 7.690 0.018 RESID 150 (I): C 175.950 175.950 176.167 -0.217 RESID 150 (I): CA 54.937 54.937 62.849 -7.912 RESID 151 (L): N 121.739 121.739 123.063 -1.324 RESID 151 (L): C 179.081 179.081 177.351 1.730 RESID 151 (L): CA 57.887 57.887 57.555 0.332 RESID 151 (L): CB 40.276 40.276 41.736 -1.460 RESID 151 (L): H 8.088 8.088 8.294 -0.206 RESID 152 (D): N 116.919 116.919 115.861 1.058 RESID 152 (D): CA 54.733 54.733 53.431 1.302 RESID 152 (D): CB 37.577 37.577 40.924 -3.347 RESID 152 (D): H 8.280 8.280 8.306 -0.026 RESID 154 (R): C 175.767 175.767 175.259 0.508 RESID 154 (R): CA 53.765 53.765 54.533 -0.768 RESID 154 (R): CB 31.828 31.828 33.328 -1.500 RESID 155 (Q): N 127.597 127.597 126.209 1.388 RESID 155 (Q): C 177.138 177.138 175.277 1.861 RESID 155 (Q): CA 55.402 55.402 55.946 -0.544 RESID 155 (Q): CB 26.369 26.369 29.480 -3.111 RESID 155 (Q): H 7.702 7.702 7.778 -0.076 RESID 156 (G): N 116.971 116.971 112.633 4.338 RESID 156 (G): C 173.487 173.487 175.013 -1.526 RESID 156 (G): CA 44.620 44.620 43.024 1.596 RESID 156 (G): H 9.766 9.766 8.486 1.280 RESID 157 (P): C 177.024 177.024 176.970 0.054 RESID 157 (P): CA 65.236 65.236 64.674 0.562 RESID 158 (K): N 115.398 115.398 114.136 1.262 RESID 158 (K): C 175.647 175.647 175.813 -0.166 RESID 158 (K): CA 53.552 53.552 54.961 -1.409 RESID 158 (K): CB 31.288 31.288 32.824 -1.536 RESID 158 (K): H 8.449 8.449 7.934 0.515 RESID 159 (E): N 126.015 126.015 123.233 2.782 RESID 159 (E): C 174.613 174.613 174.882 -0.269 RESID 159 (E): CA 53.094 53.094 54.026 -0.932 RESID 159 (E): CB 30.960 30.960 29.633 1.327 RESID 159 (E): H 6.965 6.965 7.569 -0.604 RESID 160 (P): C 177.549 177.549 177.246 0.303 RESID 160 (P): CA 62.981 62.981 63.191 -0.210 RESID 160 (P): CB 31.569 31.569 32.191 -0.622 RESID 161 (F): N 128.330 128.330 124.984 3.346 RESID 161 (F): C 176.802 176.802 176.916 -0.114 RESID 161 (F): CA 62.509 62.509 62.208 0.301 RESID 161 (F): CB 38.425 38.425 39.696 -1.271 RESID 161 (F): H 9.365 9.365 9.146 0.219 RESID 162 (R): N 115.935 115.935 117.505 -1.570 RESID 162 (R): C 177.306 177.306 178.057 -0.751 RESID 162 (R): CA 59.309 59.309 59.157 0.152 RESID 162 (R): CB 28.973 28.973 29.251 -0.278 RESID 162 (R): H 8.955 8.955 8.304 0.651 RESID 163 (D): N 119.341 119.341 119.816 -0.475 RESID 163 (D): C 178.200 178.200 177.579 0.621 RESID 163 (D): CA 56.673 56.673 56.592 0.081 RESID 163 (D): CB 39.404 39.404 40.786 -1.382 RESID 163 (D): H 6.915 6.915 7.767 -0.852 RESID 164 (Y): N 124.517 124.517 121.379 3.138 RESID 164 (Y): C 176.010 176.010 177.143 -1.133 RESID 164 (Y): CA 59.022 59.022 60.994 -1.972 RESID 164 (Y): CB 37.334 37.334 38.254 -0.920 RESID 164 (Y): H 7.449 7.449 7.597 -0.148 RESID 165 (V): N 120.308 120.308 118.723 1.585 RESID 165 (V): C 177.809 177.809 178.036 -0.227 RESID 165 (V): CA 66.119 66.119 66.914 -0.795 RESID 165 (V): CB 30.516 30.516 30.417 0.099 RESID 165 (V): H 8.233 8.233 7.935 0.298 RESID 166 (D): N 118.556 118.556 119.779 -1.223 RESID 166 (D): C 178.967 178.967 178.569 0.398 RESID 166 (D): CA 57.397 57.397 57.482 -0.085 RESID 166 (D): CB 40.402 40.402 40.697 -0.295 RESID 166 (D): H 7.477 7.477 7.781 -0.304 RESID 167 (R): N 119.305 119.305 119.798 -0.493 RESID 167 (R): C 179.130 179.130 178.464 0.666 RESID 167 (R): CA 59.632 59.632 58.820 0.812 RESID 167 (R): CB 29.301 29.301 29.751 -0.450 RESID 167 (R): H 7.763 7.763 7.874 -0.111 RESID 168 (F): N 124.615 124.615 120.646 3.969 RESID 168 (F): CA 61.879 61.879 62.058 -0.179 RESID 168 (F): H 8.964 8.964 8.524 0.440 RESID 193 (N): C 175.073 175.073 173.903 1.170 RESID 193 (N): CA 52.412 52.412 52.771 -0.359 RESID 193 (N): CB 37.527 37.527 40.116 -2.589 RESID 194 (A): N 124.930 124.930 122.297 2.633 RESID 194 (A): C 175.707 175.707 176.974 -1.267 RESID 194 (A): CA 51.299 51.299 52.066 -0.767 RESID 194 (A): CB 17.885 17.885 19.651 -1.766 RESID 194 (A): H 7.170 7.170 7.399 -0.229 RESID 195 (N): N 119.594 119.594 119.556 0.038 RESID 195 (N): C 172.979 172.979 175.312 -2.333 RESID 195 (N): CA 50.967 50.967 51.818 -0.851 RESID 195 (N): CB 34.808 34.808 37.122 -2.314 RESID 195 (N): H 8.983 8.983 8.095 0.888 RESID 196 (P): C 178.957 178.957 178.138 0.819 RESID 196 (P): CA 66.313 66.313 66.230 0.083 RESID 196 (P): CB 31.188 31.188 31.764 -0.576 RESID 197 (D): N 115.874 115.874 116.951 -1.077 RESID 197 (D): C 179.114 179.114 178.403 0.711 RESID 197 (D): CA 56.882 56.882 56.540 0.342 RESID 197 (D): CB 40.320 40.320 40.268 0.052 RESID 197 (D): H 7.625 7.625 8.606 -0.981 RESID 198 (C): N 116.924 116.924 120.016 -3.092 RESID 198 (C): C 176.465 176.465 175.963 0.502 RESID 198 (C): CA 63.169 63.169 60.236 2.933 RESID 198 (C): CB 27.167 27.167 27.687 -0.520 RESID 198 (C): H 8.464 8.464 9.119 -0.655 RESID 199 (K): N 122.133 122.133 120.602 1.531 RESID 199 (K): C 178.115 178.115 178.556 -0.441 RESID 199 (K): CA 60.964 60.964 60.167 0.797 RESID 199 (K): CB 31.361 31.361 32.152 -0.791 RESID 199 (K): H 9.412 9.412 8.453 0.959 RESID 200 (T): N 113.262 113.262 115.099 -1.837 RESID 200 (T): C 176.415 176.415 176.443 -0.028 RESID 200 (T): CA 66.219 66.219 66.316 -0.097 RESID 200 (T): CB 68.297 68.297 68.537 -0.240 RESID 200 (T): H 7.494 7.494 7.596 -0.102 RESID 201 (I): N 122.732 122.732 120.469 2.263 RESID 201 (I): C 178.415 178.415 178.522 -0.107 RESID 201 (I): CA 63.967 63.967 62.804 1.163 RESID 201 (I): CB 37.242 37.242 37.106 0.136 RESID 201 (I): H 6.728 6.728 7.141 -0.413 RESID 202 (L): N 119.251 119.251 120.780 -1.529 RESID 202 (L): C 180.658 180.658 179.179 1.479 RESID 202 (L): CA 57.064 57.064 57.877 -0.813 RESID 202 (L): CB 40.987 40.987 41.334 -0.347 RESID 202 (L): H 8.385 8.385 8.558 -0.173 RESID 203 (K): N 119.240 119.240 118.536 0.704 RESID 203 (K): C 178.347 178.347 177.110 1.237 RESID 203 (K): CA 58.297 58.297 57.947 0.350 RESID 203 (K): CB 30.704 30.704 32.550 -1.846 RESID 203 (K): H 8.395 8.395 8.460 -0.065 RESID 204 (A): N 120.584 120.584 121.046 -0.462 RESID 204 (A): C 178.811 178.811 177.588 1.223 RESID 204 (A): CA 52.939 52.939 51.764 1.175 RESID 204 (A): CB 17.462 17.462 19.311 -1.849 RESID 204 (A): H 7.115 7.115 7.421 -0.306 RESID 205 (L): N 118.684 118.684 120.022 -1.338 RESID 205 (L): C 178.468 178.468 177.811 0.657 RESID 205 (L): CA 55.890 55.890 54.054 1.836 RESID 205 (L): CB 41.404 41.404 42.737 -1.333 RESID 205 (L): H 7.352 7.352 7.186 0.166 RESID 206 (G): N 104.984 104.984 107.493 -2.509 RESID 206 (G): C 171.732 171.732 175.000 -3.268 RESID 206 (G): CA 43.912 43.912 44.133 -0.221 RESID 206 (G): H 7.381 7.381 8.447 -1.066 RESID 207 (P): C 178.227 178.227 177.613 0.614 RESID 207 (P): CA 63.017 63.017 63.937 -0.920 RESID 207 (P): CB 30.945 30.945 32.105 -1.160 RESID 208 (G): N 110.320 110.320 106.995 3.325 RESID 208 (G): C 174.622 174.622 173.580 1.042 RESID 208 (G): CA 44.911 44.911 44.450 0.461 RESID 208 (G): H 8.686 8.686 8.291 0.395 RESID 209 (A): N 123.707 123.707 125.888 -2.181 RESID 209 (A): C 177.737 177.737 177.669 0.068 RESID 209 (A): CA 52.003 52.003 52.285 -0.282 RESID 209 (A): CB 18.744 18.744 19.389 -0.645 RESID 209 (A): H 7.150 7.150 7.811 -0.661 RESID 210 (T): N 113.619 113.619 115.422 -1.803 RESID 210 (T): C 175.876 175.876 176.198 -0.322 RESID 210 (T): CA 60.024 60.024 60.587 -0.563 RESID 210 (T): CB 70.901 70.901 70.555 0.346 RESID 210 (T): H 8.527 8.527 8.108 0.419 RESID 211 (L): N 122.955 122.955 124.108 -1.153 RESID 211 (L): C 179.156 179.156 179.194 -0.038 RESID 211 (L): CA 57.708 57.708 58.920 -1.212 RESID 211 (L): CB 40.105 40.105 41.359 -1.254 RESID 211 (L): H 8.744 8.744 8.717 0.027 RESID 212 (E): N 117.895 117.895 118.761 -0.866 RESID 212 (E): C 179.562 179.562 178.871 0.691 RESID 212 (E): CA 59.890 59.890 59.863 0.027 RESID 212 (E): CB 28.175 28.175 29.146 -0.971 RESID 212 (E): H 8.475 8.475 8.776 -0.301 RESID 213 (E): N 120.952 120.952 120.061 0.891 RESID 213 (E): C 180.145 180.145 178.835 1.310 RESID 213 (E): CA 58.972 58.972 59.238 -0.266 RESID 213 (E): CB 28.702 28.702 29.494 -0.792 RESID 213 (E): H 7.697 7.697 7.548 0.149 RESID 214 (M): N 120.336 120.336 118.973 1.363 RESID 214 (M): C 177.479 177.479 178.468 -0.989 RESID 214 (M): CA 59.799 59.799 59.656 0.143 RESID 214 (M): CB 32.189 32.189 32.637 -0.448 RESID 214 (M): H 8.425 8.425 8.409 0.016 RESID 215 (M): N 117.288 117.288 119.322 -2.034 RESID 215 (M): C 179.727 179.727 178.087 1.640 RESID 215 (M): CA 58.940 58.940 58.780 0.160 RESID 215 (M): CB 31.779 31.779 32.059 -0.280 RESID 215 (M): H 8.724 8.724 8.414 0.310 RESID 216 (T): N 117.071 117.071 115.842 1.229 RESID 216 (T): C 176.723 176.723 177.150 -0.427 RESID 216 (T): CA 66.075 66.075 66.445 -0.370 RESID 216 (T): CB 68.086 68.086 68.449 -0.363 RESID 216 (T): H 8.249 8.249 7.981 0.268 RESID 217 (A): N 123.326 123.326 124.467 -1.141 RESID 217 (A): C 179.598 179.598 178.630 0.968 RESID 217 (A): CA 54.428 54.428 54.525 -0.097 RESID 217 (A): CB 18.026 18.026 18.424 -0.398 RESID 217 (A): H 7.888 7.888 8.154 -0.266 RESID 218 (C): N 111.345 111.345 116.410 -5.065 RESID 218 (C): C 175.569 175.569 174.083 1.486 RESID 218 (C): CA 59.945 59.945 58.058 1.887 RESID 218 (C): CB 27.627 27.627 26.966 0.661 RESID 218 (C): H 7.323 7.323 7.685 -0.362 RESID 219 (Q): N 122.489 122.489 121.593 0.896 RESID 219 (Q): C 176.515 176.515 176.405 0.110 RESID 219 (Q): CA 57.867 57.867 57.338 0.529 RESID 219 (Q): CB 27.685 27.685 28.913 -1.228 RESID 219 (Q): H 7.449 7.449 7.411 0.038 RESID 220 (G): N 109.961 109.961 113.924 -3.963 RESID 220 (G): C 174.537 174.537 174.038 0.499 RESID 220 (G): CA 44.908 44.908 45.420 -0.512 RESID 220 (G): H 8.537 8.537 8.693 -0.156 N HA C CA CB H RESID 3 (V): -0.172 ----- -1.017 -1.382 -2.359 -0.208 RESID 4 (Q): 0.977 ----- 1.113 0.230 -0.039 -0.144 RESID 5 (N): 2.964 ----- -0.421 -2.558 -1.638 0.062 RESID 6 (L): -5.085 ----- 0.687 -0.057 -0.698 -0.523 RESID 7 (Q): -1.500 ----- -0.161 -0.090 -1.026 -0.498 RESID 8 (G): 0.692 ----- -0.106 0.038 ----- 0.262 RESID 9 (Q): 0.180 ----- -0.782 -1.252 -0.503 0.104 RESID 10 (M): -1.033 ----- -0.103 0.012 -0.519 -0.039 RESID 11 (V): 2.455 ----- -0.321 0.213 -0.111 0.015 RESID 12 (H): 3.430 ----- ----- 3.115 1.427 0.885 RESID 13 (Q): 1.726 ----- -0.988 -0.858 1.208 -0.262 RESID 14 (A): -0.626 ----- 0.267 -0.428 -1.572 -0.118 RESID 15 (I): -0.569 ----- -2.168 0.553 0.337 -0.283 RESID 16 (S): 1.275 ----- 0.025 -1.022 -1.149 -0.063 RESID 17 (P): ----- ----- 1.016 -0.137 -0.598 ----- RESID 18 (R): -0.239 ----- 1.436 -0.997 -0.124 0.225 RESID 19 (T): 1.597 ----- -0.676 -0.945 -0.573 0.317 RESID 20 (L): -1.002 ----- 0.307 -1.005 -1.627 -0.515 RESID 21 (N): -1.414 ----- 0.036 -0.583 -0.490 0.139 RESID 22 (A): -0.910 ----- ----- -0.529 -0.651 -0.318 RESID 23 (W): ----- ----- -2.111 -2.034 ----- ----- RESID 24 (V): 3.955 ----- 0.730 0.738 -0.559 0.088 RESID 25 (K): -3.236 ----- 0.076 -1.187 -1.671 0.205 RESID 26 (V): ----- ----- -0.333 -1.183 ----- ----- RESID 27 (V): 1.714 ----- 1.274 -0.590 ----- -0.101 RESID 28 (E): 0.958 ----- -0.692 -0.470 -0.424 0.553 RESID 29 (E): -2.052 ----- -0.307 0.035 -0.488 -0.022 RESID 30 (K): -3.632 ----- 1.057 0.867 1.460 0.045 RESID 31 (A): 0.264 ----- -2.645 -1.731 -1.868 0.520 RESID 32 (F): -3.035 ----- 0.004 1.810 -1.431 -0.914 RESID 33 (S): -3.850 ----- -1.117 -0.723 -0.439 -0.394 RESID 34 (P): ----- ----- 0.241 0.310 -0.961 ----- RESID 35 (E): -0.331 ----- -1.181 -0.945 0.247 -0.299 RESID 36 (V): -2.572 ----- -0.486 -1.103 -1.046 0.257 RESID 37 (I): -1.040 ----- 0.479 0.129 -1.458 -0.136 RESID 38 (P): ----- ----- 1.147 -1.032 -1.971 ----- RESID 39 (M): -0.771 ----- -0.903 -0.598 -0.940 -0.537 RESID 40 (F): 0.235 ----- 1.639 -0.134 -1.383 -0.094 RESID 41 (S): -0.336 ----- -0.837 0.617 ----- 0.182 RESID 42 (A): -2.941 ----- 0.196 -0.378 -1.235 0.134 RESID 43 (L): ----- ----- -1.879 -1.275 ----- ----- RESID 44 (S): -3.053 ----- 1.272 -0.619 0.154 -0.480 RESID 45 (E): 3.417 ----- 0.749 0.421 -0.923 -0.204 RESID 46 (G): 5.005 ----- 0.405 0.236 ----- 0.601 RESID 47 (A): -4.381 ----- 1.410 0.636 -0.216 -0.028 RESID 48 (T): -6.343 ----- 0.054 -0.668 0.510 0.650 RESID 49 (P): ----- ----- -1.492 0.534 -1.895 ----- RESID 50 (Q): -0.958 ----- 0.659 0.683 -0.233 0.311 RESID 51 (D): 0.041 ----- -0.653 0.016 0.161 0.276 RESID 52 (L): 0.670 ----- -0.162 -0.595 -2.436 -0.217 RESID 53 (N): 0.800 ----- 0.482 -0.649 -1.877 0.236 RESID 54 (T): 1.887 ----- 0.590 -0.013 -1.113 0.372 RESID 55 (M): 0.349 ----- 0.063 1.834 0.160 -0.088 RESID 56 (L): 1.103 ----- -0.592 0.296 -1.230 0.488 RESID 57 (N): -1.433 ----- -0.728 -1.183 -0.946 -0.230 RESID 58 (T): -3.114 ----- -0.687 -1.418 -0.255 -0.270 RESID 59 (V): 3.837 ----- -0.262 2.868 -0.277 -0.263 RESID 60 (G): 2.194 ----- -0.743 -2.270 ----- 0.736 RESID 61 (G): 1.108 ----- -1.388 -0.975 ----- -0.033 RESID 62 (H): -2.853 ----- ----- -0.272 0.535 0.653 RESID 63 (Q): -4.135 ----- 1.104 0.391 -1.394 0.370 RESID 64 (A): 0.097 ----- 1.616 -0.003 -1.332 0.211 RESID 65 (A): 1.561 ----- 0.227 -0.528 -0.960 -0.072 RESID 66 (M): -2.911 ----- 1.064 -2.921 -2.948 -0.215 RESID 67 (Q): 2.097 ----- -0.269 -0.558 -1.752 -0.055 RESID 68 (M): 1.072 ----- 0.691 1.028 -0.257 -0.181 RESID 69 (L): 3.259 ----- -0.550 0.422 -0.441 -0.208 RESID 70 (K): -0.752 ----- 0.088 -1.021 -1.552 -0.115 RESID 71 (E): 1.088 ----- -0.040 -0.616 -0.930 0.157 RESID 72 (T): 0.312 ----- -0.730 -0.142 -0.468 0.059 RESID 73 (I): 0.693 ----- -0.910 -0.644 -0.848 -0.375 RESID 74 (N): -1.147 ----- 1.417 -1.022 -1.368 -0.437 RESID 75 (E): 1.689 ----- 0.988 -0.344 -1.002 0.026 RESID 76 (E): 1.606 ----- 1.040 -0.799 -2.747 -0.005 RESID 77 (A): 3.185 ----- -0.681 -0.551 -1.444 0.233 RESID 78 (A): -0.605 ----- 1.684 -0.702 -1.475 -0.221 RESID 79 (E): 2.885 ----- -0.074 -0.675 -1.295 0.070 RESID 80 (W): -1.019 ----- 1.310 0.567 -0.688 -0.418 RESID 81 (D): 0.107 ----- 0.627 0.238 -1.475 0.023 RESID 82 (R): 2.002 ----- -0.119 0.089 -0.621 0.422 RESID 83 (L): -1.376 ----- -0.820 -1.797 -0.804 -0.282 RESID 84 (H): 3.116 ----- ----- 0.094 -2.061 -0.347 RESID 85 (P): ----- ----- 0.156 -0.146 -1.433 ----- RESID 86 (V): -1.597 ----- -0.012 -1.517 -0.475 -0.331 RESID 87 (H): 0.702 ----- ----- 0.404 -2.121 0.083 RESID 88 (A): -0.860 ----- -0.657 -0.535 -0.199 -0.094 RESID 89 (G): 1.544 ----- -1.580 -0.149 ----- 0.800 RESID 90 (P): ----- ----- 0.672 -0.507 -1.322 ----- RESID 91 (I): 5.057 ----- 0.115 -0.408 -1.018 0.257 RESID 92 (A): 0.954 ----- -2.238 -0.553 -1.246 -0.215 RESID 93 (P): ----- ----- 1.105 -1.010 -1.262 ----- RESID 94 (G): 8.523 ----- 0.432 0.059 ----- 0.502 RESID 95 (Q): 1.125 ----- -0.008 -0.346 -1.932 -0.093 RESID 96 (M): 1.715 ----- 0.141 0.847 -0.799 0.104 RESID 97 (R): -0.826 ----- -1.221 -1.550 -2.215 0.062 RESID 98 (E): -1.768 ----- -0.589 -0.959 -0.951 -0.051 RESID 99 (P): ----- ----- 0.889 0.196 ----- ----- RESID 100 (R): 1.889 ----- 0.013 -2.365 -2.073 1.203 RESID 101 (G): 7.783 ----- -0.096 0.657 ----- 2.381 RESID 102 (S): -0.931 ----- 0.887 -0.939 -1.180 0.719 RESID 103 (D): 0.059 ----- 2.057 -0.424 0.223 -0.121 RESID 104 (I): 7.378 ----- -3.673 1.365 -1.732 -0.065 RESID 105 (A): -5.604 ----- -0.291 -1.417 -1.521 -0.602 RESID 106 (G): -4.181 ----- -1.655 -0.886 ----- -0.415 RESID 107 (T): -2.087 ----- 1.381 -1.572 -0.727 0.306 RESID 108 (T): -9.054 ----- -0.012 -1.802 -0.863 -0.576 RESID 109 (S): -4.662 ----- 0.718 -3.343 0.073 -0.712 RESID 110 (T): -2.300 ----- 0.399 -2.033 0.502 0.473 RESID 111 (L): -2.350 ----- -0.023 -0.731 -1.338 0.125 RESID 112 (Q): -2.211 ----- 1.376 -0.023 -0.249 -0.589 RESID 113 (E): 2.322 ----- -1.363 -0.909 -0.346 -0.949 RESID 114 (Q): -1.407 ----- -0.538 0.201 -1.968 -0.262 RESID 115 (I): -1.613 ----- 1.352 0.101 -0.334 -0.110 RESID 116 (G): 2.819 ----- 0.489 -0.093 ----- -0.048 RESID 117 (W): 0.718 ----- 0.701 2.748 -2.614 0.382 RESID 118 (M): -0.914 ----- 0.060 1.282 1.077 0.104 RESID 119 (T): -2.696 ----- -1.144 -0.630 -0.003 0.025 RESID 120 (H): 0.282 ----- ----- -0.265 -3.033 -0.621 RESID 121 (N): 0.169 ----- -0.851 -1.343 0.872 -0.121 RESID 123 (P): ----- ----- 1.225 0.386 -0.446 ----- RESID 124 (I): 0.456 ----- 1.549 0.613 -1.223 -0.411 RESID 125 (P): ----- ----- -0.616 0.343 -1.958 ----- RESID 126 (V): -3.061 ----- -0.553 -0.418 -1.052 0.813 RESID 127 (G): -1.843 ----- -0.718 -0.525 ----- -0.020 RESID 128 (E): -0.228 ----- 0.915 -1.317 -1.091 -0.042 RESID 129 (I): 1.806 ----- -1.395 1.137 0.586 -0.009 RESID 130 (Y): -3.048 ----- 1.212 -4.178 -1.786 -0.575 RESID 131 (K): -2.690 ----- -0.872 0.243 -1.081 0.105 RESID 132 (R): -1.654 ----- 0.824 -0.502 -1.850 -0.435 RESID 133 (W): 3.757 ----- -0.554 -0.570 0.006 0.226 RESID 134 (I): -0.745 ----- -0.038 -0.764 -0.530 0.495 RESID 135 (I): 1.561 ----- 0.497 0.124 -1.072 0.649 RESID 136 (L): 2.768 ----- 1.200 0.417 -0.936 -0.052 RESID 137 (G): 1.161 ----- -0.520 0.006 ----- 0.137 RESID 138 (L): 0.707 ----- -0.079 -0.342 -0.646 1.007 RESID 139 (N): 0.214 ----- 0.349 -0.536 0.466 0.242 RESID 140 (K): -1.387 ----- 0.427 0.046 -0.758 -0.051 RESID 141 (I): 0.805 ----- 0.479 -0.575 -0.835 -0.033 RESID 142 (V): 0.572 ----- 0.815 -0.981 -0.896 0.067 RESID 143 (R): -0.815 ----- -0.801 -0.531 -0.569 -0.697 RESID 144 (M): -0.253 ----- ----- -1.640 -0.600 0.018 RESID 150 (I): ----- ----- -0.217 -7.912 ----- ----- RESID 151 (L): -1.324 ----- 1.730 0.332 -1.460 -0.206 RESID 152 (D): 1.058 ----- ----- 1.302 -3.347 -0.026 RESID 154 (R): ----- ----- 0.508 -0.768 -1.500 ----- RESID 155 (Q): 1.388 ----- 1.861 -0.544 -3.111 -0.076 RESID 156 (G): 4.338 ----- -1.526 1.596 ----- 1.280 RESID 157 (P): ----- ----- 0.054 0.562 ----- ----- RESID 158 (K): 1.262 ----- -0.166 -1.409 -1.536 0.515 RESID 159 (E): 2.782 ----- -0.269 -0.932 1.327 -0.604 RESID 160 (P): ----- ----- 0.303 -0.210 -0.622 ----- RESID 161 (F): 3.346 ----- -0.114 0.301 -1.271 0.219 RESID 162 (R): -1.570 ----- -0.751 0.152 -0.278 0.651 RESID 163 (D): -0.475 ----- 0.621 0.081 -1.382 -0.852 RESID 164 (Y): 3.138 ----- -1.133 -1.972 -0.920 -0.148 RESID 165 (V): 1.585 ----- -0.227 -0.795 0.099 0.298 RESID 166 (D): -1.223 ----- 0.398 -0.085 -0.295 -0.304 RESID 167 (R): -0.493 ----- 0.666 0.812 -0.450 -0.111 RESID 168 (F): 3.969 ----- ----- -0.179 ----- 0.440 RESID 193 (N): ----- ----- 1.170 -0.359 -2.589 ----- RESID 194 (A): 2.633 ----- -1.267 -0.767 -1.766 -0.229 RESID 195 (N): 0.038 ----- -2.333 -0.851 -2.314 0.888 RESID 196 (P): ----- ----- 0.819 0.083 -0.576 ----- RESID 197 (D): -1.077 ----- 0.711 0.342 0.052 -0.981 RESID 198 (C): -3.092 ----- 0.502 2.933 -0.520 -0.655 RESID 199 (K): 1.531 ----- -0.441 0.797 -0.791 0.959 RESID 200 (T): -1.837 ----- -0.028 -0.097 -0.240 -0.102 RESID 201 (I): 2.263 ----- -0.107 1.163 0.136 -0.413 RESID 202 (L): -1.529 ----- 1.479 -0.813 -0.347 -0.173 RESID 203 (K): 0.704 ----- 1.237 0.350 -1.846 -0.065 RESID 204 (A): -0.462 ----- 1.223 1.175 -1.849 -0.306 RESID 205 (L): -1.338 ----- 0.657 1.836 -1.333 0.166 RESID 206 (G): -2.509 ----- -3.268 -0.221 ----- -1.066 RESID 207 (P): ----- ----- 0.614 -0.920 -1.160 ----- RESID 208 (G): 3.325 ----- 1.042 0.461 ----- 0.395 RESID 209 (A): -2.181 ----- 0.068 -0.282 -0.645 -0.661 RESID 210 (T): -1.803 ----- -0.322 -0.563 0.346 0.419 RESID 211 (L): -1.153 ----- -0.038 -1.212 -1.254 0.027 RESID 212 (E): -0.866 ----- 0.691 0.027 -0.971 -0.301 RESID 213 (E): 0.891 ----- 1.310 -0.266 -0.792 0.149 RESID 214 (M): 1.363 ----- -0.989 0.143 -0.448 0.016 RESID 215 (M): -2.034 ----- 1.640 0.160 -0.280 0.310 RESID 216 (T): 1.229 ----- -0.427 -0.370 -0.363 0.268 RESID 217 (A): -1.141 ----- 0.968 -0.097 -0.398 -0.266 RESID 218 (C): -5.065 ----- 1.486 1.887 0.661 -0.362 RESID 219 (Q): 0.896 ----- 0.110 0.529 -1.228 0.038 RESID 220 (G): -3.963 ----- 0.499 -0.512 ----- -0.156 DATA CS_STAT_INFO N RMS: 2.568 ppm Count: 168 Average Difference: -0.003 +/- 2.576 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.002 ppm Count: 179 Average Difference: -0.048 +/- 1.004 ppm DATA CS_STAT_INFO CA RMS: 1.207 ppm Count: 188 Average Difference: 0.320 +/- 1.167 ppm DATA CS_STAT_INFO CB RMS: 1.296 ppm Count: 164 Average Difference: 0.906 +/- 0.930 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 168 Average Difference: -0.014 +/- 0.458 ppm ############################################################################ For conformer 97: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 118.333 3.464 RESID 2 (I): C 175.076 175.076 174.561 0.515 RESID 2 (I): CA 60.065 60.065 59.714 0.351 RESID 2 (I): CB 36.922 36.922 40.979 -4.057 RESID 2 (I): H 8.833 8.833 8.055 0.778 RESID 3 (V): N 123.386 123.386 120.334 3.052 RESID 3 (V): C 173.600 173.600 173.938 -0.338 RESID 3 (V): CA 58.889 58.889 59.829 -0.940 RESID 3 (V): CB 34.329 34.329 35.805 -1.476 RESID 3 (V): H 8.866 8.866 8.988 -0.122 RESID 4 (Q): N 122.509 122.509 122.114 0.395 RESID 4 (Q): C 176.878 176.878 175.927 0.951 RESID 4 (Q): CA 54.598 54.598 54.570 0.028 RESID 4 (Q): CB 29.830 29.830 31.071 -1.241 RESID 4 (Q): H 8.295 8.295 8.549 -0.254 RESID 5 (N): N 124.919 124.919 123.709 1.210 RESID 5 (N): C 177.265 177.265 177.220 0.045 RESID 5 (N): CA 50.735 50.735 54.206 -3.471 RESID 5 (N): CB 38.044 38.044 39.003 -0.959 RESID 5 (N): H 8.826 8.826 8.878 -0.052 RESID 6 (L): N 119.054 119.054 121.957 -2.903 RESID 6 (L): C 178.117 178.117 177.188 0.929 RESID 6 (L): CA 57.091 57.091 57.392 -0.301 RESID 6 (L): CB 40.486 40.486 41.319 -0.833 RESID 6 (L): H 8.122 8.122 8.691 -0.569 RESID 7 (Q): N 116.418 116.418 116.795 -0.377 RESID 7 (Q): C 176.219 176.219 176.310 -0.091 RESID 7 (Q): CA 55.744 55.744 55.549 0.195 RESID 7 (Q): CB 27.704 27.704 28.142 -0.438 RESID 7 (Q): H 7.508 7.508 7.913 -0.405 RESID 8 (G): N 108.195 108.195 106.761 1.434 RESID 8 (G): C 174.173 174.173 173.800 0.373 RESID 8 (G): CA 44.989 44.989 44.919 0.070 RESID 8 (G): H 8.030 8.030 7.540 0.490 RESID 9 (Q): N 120.479 120.479 119.963 0.516 RESID 9 (Q): C 175.131 175.131 175.340 -0.209 RESID 9 (Q): CA 53.889 53.889 55.061 -1.172 RESID 9 (Q): CB 28.735 28.735 29.399 -0.664 RESID 9 (Q): H 7.856 7.856 7.978 -0.122 RESID 10 (M): N 121.290 121.290 124.894 -3.604 RESID 10 (M): C 175.928 175.928 174.928 1.000 RESID 10 (M): CA 53.759 53.759 54.296 -0.537 RESID 10 (M): CB 30.347 30.347 30.994 -0.647 RESID 10 (M): H 8.403 8.403 8.555 -0.152 RESID 11 (V): N 120.364 120.364 123.343 -2.979 RESID 11 (V): C 174.208 174.208 174.143 0.065 RESID 11 (V): CA 59.235 59.235 58.836 0.399 RESID 11 (V): CB 34.606 34.606 36.357 -1.751 RESID 11 (V): H 9.036 9.036 9.016 0.020 RESID 12 (H): N 121.877 121.877 124.128 -2.251 RESID 12 (H): CA 56.827 56.827 55.607 1.220 RESID 12 (H): CB 31.713 31.713 31.058 0.655 RESID 12 (H): H 8.642 8.642 8.456 0.186 RESID 13 (Q): N 126.102 126.102 126.619 -0.517 RESID 13 (Q): C 173.703 173.703 173.899 -0.196 RESID 13 (Q): CA 53.626 53.626 53.946 -0.320 RESID 13 (Q): CB 31.524 31.524 30.943 0.581 RESID 13 (Q): H 7.905 7.905 7.748 0.157 RESID 14 (A): N 125.798 125.798 127.076 -1.278 RESID 14 (A): C 178.115 178.115 177.861 0.254 RESID 14 (A): CA 51.739 51.739 52.191 -0.452 RESID 14 (A): CB 18.009 18.009 19.599 -1.590 RESID 14 (A): H 8.248 8.248 8.199 0.049 RESID 15 (I): N 121.853 121.853 122.425 -0.572 RESID 15 (I): C 174.670 174.670 176.543 -1.873 RESID 15 (I): CA 61.604 61.604 61.875 -0.271 RESID 15 (I): CB 37.613 37.613 38.292 -0.680 RESID 15 (I): H 8.207 8.207 8.498 -0.291 RESID 16 (S): N 123.681 123.681 122.721 0.960 RESID 16 (S): C 174.298 174.298 174.496 -0.198 RESID 16 (S): CA 55.823 55.823 56.908 -1.085 RESID 16 (S): CB 63.057 63.057 64.183 -1.127 RESID 16 (S): H 8.391 8.391 8.418 -0.027 RESID 17 (P): C 178.827 178.827 177.851 0.976 RESID 17 (P): CA 65.038 65.038 65.122 -0.084 RESID 17 (P): CB 31.142 31.142 31.912 -0.770 RESID 18 (R): N 116.467 116.467 115.937 0.530 RESID 18 (R): C 179.351 179.351 178.516 0.835 RESID 18 (R): CA 58.853 58.853 59.527 -0.674 RESID 18 (R): CB 28.926 28.926 29.561 -0.635 RESID 18 (R): H 7.914 7.914 7.710 0.204 RESID 19 (T): N 119.838 119.838 118.199 1.639 RESID 19 (T): C 175.796 175.796 176.498 -0.702 RESID 19 (T): CA 65.919 65.919 66.690 -0.771 RESID 19 (T): CB 67.762 67.762 68.430 -0.668 RESID 19 (T): H 7.620 7.620 7.345 0.275 RESID 20 (L): N 121.383 121.383 121.556 -0.173 RESID 20 (L): C 178.591 178.591 178.762 -0.171 RESID 20 (L): CA 57.802 57.802 58.426 -0.624 RESID 20 (L): CB 40.426 40.426 41.589 -1.163 RESID 20 (L): H 7.963 7.963 8.530 -0.567 RESID 21 (N): N 116.284 116.284 117.609 -1.325 RESID 21 (N): C 177.526 177.526 177.629 -0.103 RESID 21 (N): CA 55.679 55.679 56.464 -0.785 RESID 21 (N): CB 37.657 37.657 38.208 -0.551 RESID 21 (N): H 8.518 8.518 8.334 0.184 RESID 22 (A): N 122.464 122.464 123.762 -1.298 RESID 22 (A): CA 54.486 54.486 55.111 -0.625 RESID 22 (A): CB 17.409 17.409 18.114 -0.705 RESID 22 (A): H 7.686 7.686 8.039 -0.353 RESID 23 (W): C 175.906 175.906 178.126 -2.220 RESID 23 (W): CA 58.118 58.118 60.045 -1.927 RESID 24 (V): N 118.364 118.364 119.569 -1.205 RESID 24 (V): C 178.306 178.306 177.354 0.952 RESID 24 (V): CA 66.121 66.121 66.163 -0.042 RESID 24 (V): CB 30.675 30.675 31.873 -1.198 RESID 24 (V): H 8.211 8.211 8.182 0.029 RESID 25 (K): N 118.058 118.058 120.616 -2.558 RESID 25 (K): C 178.704 178.704 178.338 0.366 RESID 25 (K): CA 58.386 58.386 59.720 -1.334 RESID 25 (K): CB 30.792 30.792 32.180 -1.388 RESID 25 (K): H 7.664 7.664 7.485 0.179 RESID 26 (V): C 177.469 177.469 178.112 -0.643 RESID 26 (V): CA 65.601 65.601 66.915 -1.313 RESID 27 (V): N 120.450 120.450 119.126 1.324 RESID 27 (V): C 179.017 179.017 177.449 1.568 RESID 27 (V): CA 65.332 65.332 66.216 -0.884 RESID 27 (V): H 7.267 7.267 7.343 -0.076 RESID 28 (E): N 120.013 120.013 118.570 1.443 RESID 28 (E): C 178.548 178.548 179.256 -0.708 RESID 28 (E): CA 58.829 58.829 59.351 -0.522 RESID 28 (E): CB 28.996 28.996 29.582 -0.586 RESID 28 (E): H 8.152 8.152 7.475 0.677 RESID 29 (E): N 116.341 116.341 117.727 -1.386 RESID 29 (E): C 178.425 178.425 178.580 -0.155 RESID 29 (E): CA 58.074 58.074 57.861 0.213 RESID 29 (E): CB 29.963 29.963 30.323 -0.360 RESID 29 (E): H 8.016 8.016 8.062 -0.046 RESID 30 (K): N 115.917 115.917 119.634 -3.717 RESID 30 (K): C 176.723 176.723 175.711 1.012 RESID 30 (K): CA 54.979 54.979 54.016 0.963 RESID 30 (K): CB 31.428 31.428 29.985 1.443 RESID 30 (K): H 8.305 8.305 8.280 0.025 RESID 31 (A): N 123.568 123.568 123.381 0.187 RESID 31 (A): C 174.002 174.002 176.696 -2.694 RESID 31 (A): CA 52.659 52.659 54.454 -1.795 RESID 31 (A): CB 16.561 16.561 18.512 -1.951 RESID 31 (A): H 7.776 7.776 7.282 0.494 RESID 32 (F): N 113.734 113.734 116.882 -3.148 RESID 32 (F): C 174.655 174.655 174.328 0.327 RESID 32 (F): CA 57.609 57.609 55.911 1.698 RESID 32 (F): CB 36.684 36.684 37.989 -1.304 RESID 32 (F): H 7.165 7.165 8.024 -0.859 RESID 33 (S): N 114.771 114.771 117.623 -2.852 RESID 33 (S): C 173.330 173.330 174.537 -1.207 RESID 33 (S): CA 56.575 56.575 56.188 0.387 RESID 33 (S): CB 62.710 62.710 64.111 -1.401 RESID 33 (S): H 7.103 7.103 7.490 -0.387 RESID 34 (P): C 178.587 178.587 178.007 0.580 RESID 34 (P): CA 65.758 65.758 65.083 0.675 RESID 34 (P): CB 30.853 30.853 31.757 -0.904 RESID 35 (E): N 116.146 116.146 117.956 -1.810 RESID 35 (E): C 177.344 177.344 178.614 -1.270 RESID 35 (E): CA 58.325 58.325 58.851 -0.526 RESID 35 (E): CB 28.896 28.896 29.224 -0.328 RESID 35 (E): H 8.524 8.524 7.690 0.834 RESID 36 (V): N 117.234 117.234 119.450 -2.216 RESID 36 (V): C 176.812 176.812 177.649 -0.837 RESID 36 (V): CA 64.662 64.662 66.444 -1.782 RESID 36 (V): CB 30.815 30.815 31.594 -0.779 RESID 36 (V): H 8.182 8.182 7.834 0.348 RESID 37 (I): N 119.576 119.576 120.297 -0.721 RESID 37 (I): C 175.364 175.364 174.874 0.490 RESID 37 (I): CA 67.294 67.294 67.230 0.064 RESID 37 (I): CB 34.073 34.073 35.535 -1.462 RESID 37 (I): H 7.438 7.438 7.515 -0.077 RESID 38 (P): C 180.208 180.208 179.068 1.140 RESID 38 (P): CA 64.949 64.949 66.184 -1.235 RESID 38 (P): CB 29.647 29.647 31.639 -1.992 RESID 39 (M): N 116.366 116.366 116.866 -0.500 RESID 39 (M): C 177.328 177.328 178.329 -1.001 RESID 39 (M): CA 57.774 57.774 59.799 -2.025 RESID 39 (M): CB 31.107 31.107 32.666 -1.559 RESID 39 (M): H 7.018 7.018 7.473 -0.455 RESID 40 (F): N 120.980 120.980 120.707 0.273 RESID 40 (F): C 178.739 178.739 177.339 1.400 RESID 40 (F): CA 61.458 61.458 61.505 -0.047 RESID 40 (F): CB 37.615 37.615 38.987 -1.372 RESID 40 (F): H 8.748 8.748 8.912 -0.164 RESID 41 (S): N 114.837 114.837 116.829 -1.992 RESID 41 (S): C 175.784 175.784 176.519 -0.735 RESID 41 (S): CA 61.979 61.979 61.512 0.467 RESID 41 (S): H 8.327 8.327 8.189 0.138 RESID 42 (A): N 122.409 122.409 125.410 -3.001 RESID 42 (A): C 180.423 180.423 180.231 0.192 RESID 42 (A): CA 54.191 54.191 54.644 -0.453 RESID 42 (A): CB 17.418 17.418 18.546 -1.128 RESID 42 (A): H 7.703 7.703 7.577 0.126 RESID 43 (L): C 176.663 176.663 178.270 -1.607 RESID 43 (L): CA 55.701 55.701 56.935 -1.234 RESID 44 (S): N 109.630 109.630 111.125 -1.495 RESID 44 (S): C 174.789 174.789 174.701 0.088 RESID 44 (S): CA 57.060 57.060 57.473 -0.413 RESID 44 (S): CB 62.801 62.801 63.042 -0.241 RESID 44 (S): H 7.083 7.083 7.530 -0.447 RESID 45 (E): N 125.573 125.573 122.400 3.173 RESID 45 (E): C 178.209 178.209 176.986 1.223 RESID 45 (E): CA 57.828 57.828 57.511 0.317 RESID 45 (E): CB 28.286 28.286 29.371 -1.085 RESID 45 (E): H 7.005 7.005 7.140 -0.135 RESID 46 (G): N 115.883 115.883 111.209 4.674 RESID 46 (G): C 174.335 174.335 174.287 0.048 RESID 46 (G): CA 45.438 45.438 44.948 0.490 RESID 46 (G): H 9.218 9.218 8.453 0.765 RESID 47 (A): N 120.289 120.289 124.527 -4.238 RESID 47 (A): C 178.457 178.457 177.237 1.220 RESID 47 (A): CA 52.699 52.699 52.013 0.686 RESID 47 (A): CB 19.300 19.300 19.369 -0.069 RESID 47 (A): H 7.425 7.425 7.450 -0.025 RESID 48 (T): N 109.456 109.456 115.455 -5.999 RESID 48 (T): C 174.625 174.625 174.588 0.037 RESID 48 (T): CA 59.497 59.497 59.599 -0.102 RESID 48 (T): CB 68.913 68.913 68.559 0.354 RESID 48 (T): H 8.714 8.714 8.104 0.610 RESID 49 (P): C 176.943 176.943 178.491 -1.548 RESID 49 (P): CA 66.751 66.751 66.256 0.495 RESID 49 (P): CB 29.736 29.736 31.565 -1.829 RESID 50 (Q): N 116.430 116.430 117.226 -0.796 RESID 50 (Q): C 178.919 178.919 177.849 1.070 RESID 50 (Q): CA 59.693 59.693 58.952 0.741 RESID 50 (Q): CB 28.084 28.084 27.988 0.096 RESID 50 (Q): H 8.343 8.343 7.965 0.378 RESID 51 (D): N 120.777 120.777 120.486 0.291 RESID 51 (D): C 178.224 178.224 179.088 -0.864 RESID 51 (D): CA 57.243 57.243 57.296 -0.053 RESID 51 (D): CB 40.659 40.659 40.472 0.187 RESID 51 (D): H 7.911 7.911 7.671 0.240 RESID 52 (L): N 120.348 120.348 119.745 0.603 RESID 52 (L): C 178.982 178.982 179.087 -0.105 RESID 52 (L): CA 57.719 57.719 58.102 -0.383 RESID 52 (L): CB 39.370 39.370 41.738 -2.368 RESID 52 (L): H 8.047 8.047 8.282 -0.235 RESID 53 (N): N 118.184 118.184 117.207 0.977 RESID 53 (N): C 178.149 178.149 177.551 0.598 RESID 53 (N): CA 56.040 56.040 56.052 -0.012 RESID 53 (N): CB 36.716 36.716 38.540 -1.824 RESID 53 (N): H 8.598 8.598 8.383 0.215 RESID 54 (T): N 120.221 120.221 118.445 1.776 RESID 54 (T): C 177.093 177.093 176.400 0.693 RESID 54 (T): CA 66.747 66.747 66.709 0.038 RESID 54 (T): CB 67.605 67.605 68.908 -1.303 RESID 54 (T): H 8.376 8.376 8.003 0.373 RESID 55 (M): N 120.351 120.351 120.020 0.331 RESID 55 (M): C 179.471 179.471 179.048 0.423 RESID 55 (M): CA 59.922 59.922 59.778 0.144 RESID 55 (M): CB 32.091 32.091 32.485 -0.394 RESID 55 (M): H 7.899 7.899 7.924 -0.025 RESID 56 (L): N 121.056 121.056 119.210 1.846 RESID 56 (L): C 178.977 178.977 179.377 -0.400 RESID 56 (L): CA 57.792 57.792 57.575 0.217 RESID 56 (L): CB 40.223 40.223 41.461 -1.238 RESID 56 (L): H 8.531 8.531 7.999 0.532 RESID 57 (N): N 116.462 116.462 118.234 -1.772 RESID 57 (N): C 177.102 177.102 177.651 -0.549 RESID 57 (N): CA 54.773 54.773 56.414 -1.641 RESID 57 (N): CB 37.592 37.592 38.182 -0.590 RESID 57 (N): H 8.376 8.376 8.630 -0.254 RESID 58 (T): N 111.759 111.759 115.886 -4.127 RESID 58 (T): C 174.958 174.958 175.668 -0.710 RESID 58 (T): CA 63.640 63.640 65.278 -1.638 RESID 58 (T): CB 69.069 69.069 69.269 -0.200 RESID 58 (T): H 7.485 7.485 7.763 -0.278 RESID 59 (V): N 120.111 120.111 115.137 4.974 RESID 59 (V): C 175.994 175.994 176.746 -0.752 RESID 59 (V): CA 62.564 62.564 60.636 1.927 RESID 59 (V): CB 30.523 30.523 31.496 -0.973 RESID 59 (V): H 7.304 7.304 7.556 -0.252 RESID 60 (G): N 113.268 113.268 111.050 2.218 RESID 60 (G): C 174.472 174.472 175.260 -0.788 RESID 60 (G): CA 44.892 44.892 47.304 -2.412 RESID 60 (G): H 8.192 8.192 7.508 0.684 RESID 61 (G): N 108.982 108.982 108.567 0.415 RESID 61 (G): C 173.931 173.931 175.433 -1.502 RESID 61 (G): CA 44.891 44.891 45.997 -1.106 RESID 61 (G): H 8.208 8.208 8.401 -0.193 RESID 62 (H): N 119.366 119.366 121.901 -2.535 RESID 62 (H): CA 55.375 55.375 55.868 -0.493 RESID 62 (H): CB 28.338 28.338 27.898 0.440 RESID 62 (H): H 8.250 8.250 7.785 0.465 RESID 63 (Q): N 120.109 120.109 126.002 -5.893 RESID 63 (Q): C 178.616 178.616 177.173 1.443 RESID 63 (Q): CA 60.120 60.120 59.668 0.452 RESID 63 (Q): CB 27.520 27.520 28.920 -1.400 RESID 63 (Q): H 8.314 8.314 7.950 0.364 RESID 64 (A): N 122.074 122.074 121.673 0.401 RESID 64 (A): C 180.645 180.645 179.126 1.519 RESID 64 (A): CA 54.781 54.781 54.784 -0.003 RESID 64 (A): CB 16.830 16.830 17.860 -1.030 RESID 64 (A): H 8.641 8.641 8.555 0.086 RESID 65 (A): N 122.037 122.037 121.772 0.265 RESID 65 (A): C 179.165 179.165 179.225 -0.060 RESID 65 (A): CA 54.300 54.300 55.008 -0.708 RESID 65 (A): CB 17.403 17.403 18.576 -1.173 RESID 65 (A): H 7.947 7.947 8.278 -0.331 RESID 66 (M): N 115.905 115.905 118.792 -2.887 RESID 66 (M): C 179.427 179.427 178.233 1.194 RESID 66 (M): CA 56.210 56.210 58.184 -1.974 RESID 66 (M): CB 29.680 29.680 32.027 -2.347 RESID 66 (M): H 8.328 8.328 8.514 -0.186 RESID 67 (Q): N 120.620 120.620 119.734 0.886 RESID 67 (Q): C 178.381 178.381 178.392 -0.011 RESID 67 (Q): CA 58.494 58.494 58.815 -0.321 RESID 67 (Q): CB 26.902 26.902 28.202 -1.300 RESID 67 (Q): H 8.177 8.177 8.195 -0.019 RESID 68 (M): N 119.708 119.708 118.556 1.152 RESID 68 (M): C 179.669 179.669 178.825 0.844 RESID 68 (M): CA 58.422 58.422 57.640 0.782 RESID 68 (M): CB 31.717 31.717 31.984 -0.267 RESID 68 (M): H 7.565 7.565 7.702 -0.137 RESID 69 (L): N 123.233 123.233 120.095 3.138 RESID 69 (L): C 178.454 178.454 178.954 -0.500 RESID 69 (L): CA 58.509 58.509 58.093 0.416 RESID 69 (L): CB 40.712 40.712 41.140 -0.428 RESID 69 (L): H 8.292 8.292 8.499 -0.207 RESID 70 (K): N 119.545 119.545 120.317 -0.772 RESID 70 (K): C 178.891 178.891 178.624 0.267 RESID 70 (K): CA 59.369 59.369 60.095 -0.726 RESID 70 (K): CB 30.800 30.800 32.298 -1.498 RESID 70 (K): H 8.309 8.309 8.350 -0.041 RESID 71 (E): N 119.052 119.052 118.016 1.036 RESID 71 (E): C 179.463 179.463 179.357 0.106 RESID 71 (E): CA 59.085 59.085 59.429 -0.344 RESID 71 (E): CB 28.395 28.395 29.546 -1.151 RESID 71 (E): H 8.167 8.167 7.971 0.196 RESID 72 (T): N 117.959 117.959 117.001 0.958 RESID 72 (T): C 175.916 175.916 176.447 -0.531 RESID 72 (T): CA 66.929 66.929 67.214 -0.285 RESID 72 (T): CB 68.245 68.245 68.659 -0.414 RESID 72 (T): H 7.798 7.798 7.702 0.096 RESID 73 (I): N 122.304 122.304 121.986 0.318 RESID 73 (I): C 176.862 176.862 177.768 -0.906 RESID 73 (I): CA 65.578 65.578 66.100 -0.522 RESID 73 (I): CB 37.005 37.005 37.788 -0.783 RESID 73 (I): H 8.264 8.264 8.695 -0.431 RESID 74 (N): N 116.969 116.969 117.660 -0.691 RESID 74 (N): C 178.642 178.642 177.866 0.776 RESID 74 (N): CA 55.608 55.608 56.136 -0.528 RESID 74 (N): CB 36.993 36.993 37.648 -0.655 RESID 74 (N): H 8.168 8.168 8.612 -0.444 RESID 75 (E): N 122.119 122.119 120.579 1.540 RESID 75 (E): C 179.549 179.549 178.667 0.882 RESID 75 (E): CA 58.922 58.922 59.474 -0.552 RESID 75 (E): CB 28.408 28.408 29.573 -1.165 RESID 75 (E): H 7.917 7.917 7.875 0.042 RESID 76 (E): N 120.864 120.864 119.670 1.194 RESID 76 (E): C 179.419 179.419 178.316 1.103 RESID 76 (E): CA 57.666 57.666 58.605 -0.939 RESID 76 (E): CB 26.090 26.090 28.698 -2.607 RESID 76 (E): H 8.093 8.093 8.097 -0.004 RESID 77 (A): N 124.313 124.313 121.075 3.238 RESID 77 (A): C 178.886 178.886 179.191 -0.305 RESID 77 (A): CA 54.409 54.409 55.023 -0.613 RESID 77 (A): CB 16.646 16.646 18.234 -1.588 RESID 77 (A): H 8.252 8.252 7.991 0.261 RESID 78 (A): N 119.677 119.677 120.738 -1.061 RESID 78 (A): C 181.363 181.363 179.281 2.082 RESID 78 (A): CA 54.216 54.216 54.783 -0.567 RESID 78 (A): CB 16.780 16.780 18.260 -1.480 RESID 78 (A): H 7.448 7.448 7.689 -0.241 RESID 79 (E): N 121.439 121.439 119.659 1.780 RESID 79 (E): C 178.435 178.435 178.506 -0.071 RESID 79 (E): CA 58.108 58.108 58.895 -0.787 RESID 79 (E): CB 28.086 28.086 29.717 -1.631 RESID 79 (E): H 7.703 7.703 7.593 0.110 RESID 80 (W): N 121.542 121.542 121.423 0.119 RESID 80 (W): C 179.638 179.638 178.544 1.094 RESID 80 (W): CA 61.332 61.332 60.522 0.810 RESID 80 (W): CB 28.839 28.839 29.781 -0.942 RESID 80 (W): H 8.403 8.403 8.779 -0.376 RESID 81 (D): N 120.032 120.032 117.131 2.901 RESID 81 (D): C 178.560 178.560 178.573 -0.013 RESID 81 (D): CA 57.136 57.136 57.078 0.058 RESID 81 (D): CB 38.998 38.998 40.011 -1.013 RESID 81 (D): H 8.160 8.160 8.188 -0.028 RESID 82 (R): N 121.010 121.010 119.635 1.375 RESID 82 (R): C 178.218 178.218 178.266 -0.048 RESID 82 (R): CA 58.773 58.773 57.993 0.780 RESID 82 (R): CB 29.634 29.634 29.839 -0.205 RESID 82 (R): H 7.773 7.773 7.367 0.406 RESID 83 (L): N 117.073 117.073 118.090 -1.017 RESID 83 (L): C 176.303 176.303 177.387 -1.084 RESID 83 (L): CA 54.728 54.728 55.945 -1.217 RESID 83 (L): CB 41.595 41.595 42.342 -0.747 RESID 83 (L): H 7.524 7.524 7.777 -0.253 RESID 84 (H): N 117.332 117.332 115.410 1.922 RESID 84 (H): CA 52.667 52.667 52.516 0.151 RESID 84 (H): CB 26.492 26.492 29.074 -2.582 RESID 84 (H): H 7.605 7.605 7.825 -0.220 RESID 85 (P): C 177.121 177.121 177.050 0.071 RESID 85 (P): CA 62.693 62.693 62.794 -0.101 RESID 85 (P): CB 30.970 30.970 32.390 -1.420 RESID 86 (V): N 121.026 121.026 119.860 1.166 RESID 86 (V): C 176.285 176.285 175.921 0.364 RESID 86 (V): CA 61.702 61.702 62.548 -0.846 RESID 86 (V): CB 31.980 31.980 32.340 -0.360 RESID 86 (V): H 8.128 8.128 8.119 0.009 RESID 87 (H): N 125.331 125.331 126.594 -1.263 RESID 87 (H): CA 55.413 55.413 55.632 -0.219 RESID 87 (H): CB 29.192 29.192 31.461 -2.269 RESID 87 (H): H 8.764 8.764 8.812 -0.048 RESID 88 (A): N 127.669 127.669 128.863 -1.194 RESID 88 (A): C 177.486 177.486 178.176 -0.690 RESID 88 (A): CA 51.838 51.838 52.334 -0.496 RESID 88 (A): CB 18.382 18.382 18.605 -0.223 RESID 88 (A): H 8.390 8.390 8.511 -0.121 RESID 89 (G): N 109.329 109.329 107.903 1.426 RESID 89 (G): C 171.236 171.236 172.731 -1.495 RESID 89 (G): CA 43.948 43.948 44.121 -0.173 RESID 89 (G): H 7.941 7.941 7.187 0.754 RESID 90 (P): C 176.958 176.958 176.236 0.722 RESID 90 (P): CA 62.511 62.511 62.477 0.034 RESID 90 (P): CB 31.228 31.228 32.424 -1.196 RESID 91 (I): N 122.182 122.182 121.528 0.654 RESID 91 (I): C 175.783 175.783 176.261 -0.478 RESID 91 (I): CA 59.715 59.715 59.564 0.151 RESID 91 (I): CB 37.690 37.690 37.311 0.379 RESID 91 (I): H 8.241 8.241 8.175 0.066 RESID 92 (A): N 130.752 130.752 130.572 0.180 RESID 92 (A): C 175.049 175.049 176.902 -1.853 RESID 92 (A): CA 50.053 50.053 50.892 -0.839 RESID 92 (A): CB 17.025 17.025 18.510 -1.485 RESID 92 (A): H 8.263 8.263 8.373 -0.110 RESID 93 (P): C 178.175 178.175 177.061 1.114 RESID 93 (P): CA 63.531 63.531 64.523 -0.992 RESID 93 (P): CB 30.598 30.598 31.851 -1.253 RESID 94 (G): N 112.274 112.274 103.956 8.318 RESID 94 (G): C 174.269 174.269 173.900 0.369 RESID 94 (G): CA 44.950 44.950 44.842 0.108 RESID 94 (G): H 8.613 8.613 8.052 0.561 RESID 95 (Q): N 120.049 120.049 119.118 0.931 RESID 95 (Q): C 175.195 175.195 175.296 -0.101 RESID 95 (Q): CA 54.181 54.181 54.496 -0.315 RESID 95 (Q): CB 28.964 28.964 30.978 -2.014 RESID 95 (Q): H 7.788 7.788 7.771 0.017 RESID 96 (M): N 121.542 121.542 119.542 2.000 RESID 96 (M): C 176.075 176.075 175.687 0.388 RESID 96 (M): CA 54.302 54.302 54.429 -0.127 RESID 96 (M): CB 33.487 33.487 34.720 -1.233 RESID 96 (M): H 8.414 8.414 8.227 0.187 RESID 97 (R): N 123.895 123.895 124.584 -0.689 RESID 97 (R): C 174.886 174.886 176.033 -1.147 RESID 97 (R): CA 54.851 54.851 56.340 -1.489 RESID 97 (R): CB 29.102 29.102 31.314 -2.212 RESID 97 (R): H 8.668 8.668 8.545 0.123 RESID 98 (E): N 123.454 123.454 125.825 -2.371 RESID 98 (E): C 174.698 174.698 175.155 -0.457 RESID 98 (E): CA 53.934 53.934 54.478 -0.544 RESID 98 (E): CB 28.870 28.870 29.242 -0.372 RESID 98 (E): H 8.640 8.640 8.647 -0.007 RESID 99 (P): C 177.310 177.310 175.975 1.335 RESID 99 (P): CA 62.255 62.255 62.212 0.043 RESID 100 (R): N 122.249 122.249 121.344 0.905 RESID 100 (R): C 178.541 178.541 178.045 0.496 RESID 100 (R): CA 52.791 52.791 55.107 -2.316 RESID 100 (R): CB 29.651 29.651 32.728 -3.077 RESID 100 (R): H 9.705 9.705 8.439 1.266 RESID 101 (G): N 117.171 117.171 108.389 8.782 RESID 101 (G): C 176.082 176.082 175.819 0.263 RESID 101 (G): CA 47.978 47.978 47.770 0.208 RESID 101 (G): H 11.576 11.576 9.118 2.458 RESID 102 (S): N 115.107 115.107 114.929 0.178 RESID 102 (S): C 176.928 176.928 176.561 0.367 RESID 102 (S): CA 60.505 60.505 60.570 -0.065 RESID 102 (S): CB 61.273 61.273 62.544 -1.271 RESID 102 (S): H 9.200 9.200 8.557 0.643 RESID 103 (D): N 123.327 123.327 123.262 0.065 RESID 103 (D): C 179.792 179.792 178.044 1.748 RESID 103 (D): CA 56.436 56.436 57.128 -0.692 RESID 103 (D): CB 40.660 40.660 40.475 0.185 RESID 103 (D): H 7.313 7.313 7.393 -0.080 RESID 104 (I): N 126.089 126.089 119.100 6.989 RESID 104 (I): C 172.708 172.708 176.494 -3.786 RESID 104 (I): CA 65.268 65.268 64.078 1.190 RESID 104 (I): CB 35.733 35.733 37.584 -1.851 RESID 104 (I): H 7.376 7.376 7.543 -0.167 RESID 105 (A): N 112.574 112.574 118.213 -5.639 RESID 105 (A): C 177.245 177.245 177.552 -0.307 RESID 105 (A): CA 50.158 50.158 51.601 -1.443 RESID 105 (A): CB 17.583 17.583 19.110 -1.527 RESID 105 (A): H 6.905 6.905 7.544 -0.639 RESID 106 (G): N 102.545 102.545 106.657 -4.112 RESID 106 (G): C 173.806 173.806 175.686 -1.880 RESID 106 (G): CA 44.935 44.935 45.942 -1.007 RESID 106 (G): H 6.901 6.901 7.317 -0.416 RESID 107 (T): N 113.545 113.545 112.762 0.783 RESID 107 (T): C 176.994 176.994 175.793 1.201 RESID 107 (T): CA 63.491 63.491 64.491 -1.000 RESID 107 (T): CB 68.163 68.163 68.817 -0.654 RESID 107 (T): H 8.167 8.167 7.886 0.281 RESID 108 (T): N 106.587 106.587 112.392 -5.805 RESID 108 (T): C 173.286 173.286 174.057 -0.771 RESID 108 (T): CA 60.644 60.644 61.802 -1.158 RESID 108 (T): CB 68.841 68.841 69.705 -0.864 RESID 108 (T): H 7.078 7.078 7.606 -0.528 RESID 109 (S): N 112.545 112.545 117.408 -4.863 RESID 109 (S): C 174.072 174.072 173.471 0.601 RESID 109 (S): CA 53.759 53.759 57.152 -3.393 RESID 109 (S): CB 65.925 65.925 65.316 0.609 RESID 109 (S): H 7.063 7.063 7.822 -0.759 RESID 110 (T): N 113.000 113.000 114.649 -1.649 RESID 110 (T): C 175.876 175.876 175.577 0.299 RESID 110 (T): CA 59.109 59.109 60.543 -1.434 RESID 110 (T): CB 70.769 70.769 70.104 0.665 RESID 110 (T): H 8.787 8.787 8.591 0.196 RESID 111 (L): N 122.955 122.955 123.656 -0.701 RESID 111 (L): C 178.190 178.190 178.491 -0.301 RESID 111 (L): CA 57.509 57.509 58.359 -0.850 RESID 111 (L): CB 39.984 39.984 41.312 -1.328 RESID 111 (L): H 8.744 8.744 8.482 0.262 RESID 112 (Q): N 116.038 116.038 118.459 -2.421 RESID 112 (Q): C 179.694 179.694 178.123 1.571 RESID 112 (Q): CA 59.104 59.104 59.068 0.036 RESID 112 (Q): CB 26.831 26.831 27.948 -1.117 RESID 112 (Q): H 8.087 8.087 8.860 -0.773 RESID 113 (E): N 121.141 121.141 119.520 1.621 RESID 113 (E): C 177.739 177.739 179.016 -1.277 RESID 113 (E): CA 58.363 58.363 59.108 -0.745 RESID 113 (E): CB 28.268 28.268 29.175 -0.907 RESID 113 (E): H 7.597 7.597 7.675 -0.078 RESID 114 (Q): N 118.191 118.191 119.286 -1.095 RESID 114 (Q): C 178.242 178.242 178.484 -0.242 RESID 114 (Q): CA 59.584 59.584 59.439 0.145 RESID 114 (Q): CB 26.944 26.944 28.855 -1.911 RESID 114 (Q): H 7.939 7.939 8.159 -0.220 RESID 115 (I): N 118.450 118.450 119.611 -1.161 RESID 115 (I): C 179.560 179.560 178.456 1.104 RESID 115 (I): CA 65.128 65.128 63.890 1.238 RESID 115 (I): CB 37.374 37.374 36.794 0.580 RESID 115 (I): H 8.568 8.568 8.640 -0.072 RESID 116 (G): N 111.333 111.333 108.118 3.215 RESID 116 (G): C 176.068 176.068 176.796 -0.728 RESID 116 (G): CA 46.753 46.753 46.893 -0.140 RESID 116 (G): H 8.096 8.096 8.252 -0.156 RESID 117 (W): N 121.898 121.898 123.167 -1.269 RESID 117 (W): C 178.922 178.922 178.634 0.288 RESID 117 (W): CA 61.621 61.621 58.904 2.717 RESID 117 (W): CB 26.857 26.857 29.091 -2.234 RESID 117 (W): H 8.209 8.209 8.017 0.192 RESID 118 (M): N 116.542 116.542 117.713 -1.171 RESID 118 (M): C 177.388 177.388 177.405 -0.017 RESID 118 (M): CA 59.236 59.236 58.024 1.212 RESID 118 (M): CB 33.926 33.926 32.714 1.212 RESID 118 (M): H 8.444 8.444 8.392 0.052 RESID 119 (T): N 105.059 105.059 109.013 -3.954 RESID 119 (T): C 173.698 173.698 174.522 -0.824 RESID 119 (T): CA 60.733 60.733 61.568 -0.835 RESID 119 (T): CB 69.513 69.513 69.183 0.330 RESID 119 (T): H 7.846 7.846 7.806 0.040 RESID 120 (H): N 123.771 123.771 123.263 0.508 RESID 120 (H): CA 56.833 56.833 57.747 -0.914 RESID 120 (H): CB 28.064 28.064 31.329 -3.265 RESID 120 (H): H 7.164 7.164 7.521 -0.357 RESID 121 (N): N 119.903 119.903 120.455 -0.552 RESID 121 (N): C 172.676 172.676 173.338 -0.662 RESID 121 (N): CA 48.856 48.856 50.198 -1.342 RESID 121 (N): CB 39.097 39.097 38.086 1.012 RESID 121 (N): H 7.343 7.343 7.350 -0.007 RESID 123 (P): C 177.534 177.534 176.352 1.182 RESID 123 (P): CA 63.741 63.741 62.825 0.916 RESID 123 (P): CB 31.775 31.775 32.179 -0.404 RESID 124 (I): N 122.849 122.849 122.116 0.733 RESID 124 (I): C 176.283 176.283 174.818 1.465 RESID 124 (I): CA 58.730 58.730 57.254 1.476 RESID 124 (I): CB 37.233 37.233 38.075 -0.842 RESID 124 (I): H 8.169 8.169 8.647 -0.478 RESID 125 (P): C 176.868 176.868 177.895 -1.027 RESID 125 (P): CA 62.385 62.385 62.137 0.248 RESID 125 (P): CB 27.782 27.782 29.776 -1.994 RESID 126 (V): N 116.294 116.294 118.757 -2.463 RESID 126 (V): C 176.590 176.590 177.089 -0.499 RESID 126 (V): CA 65.363 65.363 65.936 -0.573 RESID 126 (V): CB 29.835 29.835 30.677 -0.842 RESID 126 (V): H 8.970 8.970 8.274 0.696 RESID 127 (G): N 106.447 106.447 108.763 -2.316 RESID 127 (G): C 174.703 174.703 175.377 -0.674 RESID 127 (G): CA 46.749 46.749 47.277 -0.528 RESID 127 (G): H 7.652 7.652 7.974 -0.322 RESID 128 (E): N 121.623 121.623 122.062 -0.439 RESID 128 (E): C 179.564 179.564 178.814 0.750 RESID 128 (E): CA 57.803 57.803 58.995 -1.192 RESID 128 (E): CB 28.431 28.431 29.512 -1.081 RESID 128 (E): H 7.487 7.487 7.606 -0.119 RESID 129 (I): N 121.512 121.512 120.131 1.381 RESID 129 (I): C 176.160 176.160 177.259 -1.099 RESID 129 (I): CA 64.812 64.812 65.005 -0.193 RESID 129 (I): CB 37.048 37.048 37.695 -0.647 RESID 129 (I): H 7.989 7.989 8.003 -0.014 RESID 130 (Y): N 117.173 117.173 119.350 -2.177 RESID 130 (Y): C 178.253 178.253 177.011 1.242 RESID 130 (Y): CA 55.781 55.781 59.677 -3.896 RESID 130 (Y): CB 35.821 35.821 37.708 -1.887 RESID 130 (Y): H 7.165 7.165 7.612 -0.447 RESID 131 (K): N 116.783 116.783 119.398 -2.615 RESID 131 (K): C 177.704 177.704 178.603 -0.899 RESID 131 (K): CA 59.987 59.987 59.712 0.275 RESID 131 (K): CB 31.065 31.065 32.143 -1.078 RESID 131 (K): H 7.893 7.893 7.786 0.107 RESID 132 (R): N 118.109 118.109 119.600 -1.491 RESID 132 (R): C 179.163 179.163 178.783 0.380 RESID 132 (R): CA 59.443 59.443 59.619 -0.176 RESID 132 (R): CB 28.311 28.311 30.063 -1.752 RESID 132 (R): H 7.444 7.444 7.779 -0.335 RESID 133 (W): N 122.208 122.208 118.323 3.885 RESID 133 (W): C 178.412 178.412 178.994 -0.582 RESID 133 (W): CA 57.982 57.982 58.626 -0.644 RESID 133 (W): CB 28.473 28.473 28.418 0.056 RESID 133 (W): H 7.848 7.848 7.560 0.288 RESID 134 (I): N 119.377 119.377 120.090 -0.713 RESID 134 (I): C 178.229 178.229 178.273 -0.044 RESID 134 (I): CA 64.967 64.967 65.742 -0.775 RESID 134 (I): CB 36.899 36.899 37.451 -0.552 RESID 134 (I): H 8.366 8.366 7.864 0.502 RESID 135 (I): N 121.583 121.583 120.016 1.567 RESID 135 (I): C 178.458 178.458 178.077 0.381 RESID 135 (I): CA 65.759 65.759 65.406 0.353 RESID 135 (I): CB 36.560 36.560 37.637 -1.077 RESID 135 (I): H 8.721 8.721 8.147 0.574 RESID 136 (L): N 122.910 122.910 120.928 1.982 RESID 136 (L): C 180.667 180.667 179.144 1.523 RESID 136 (L): CA 58.390 58.390 57.811 0.579 RESID 136 (L): CB 40.278 40.278 40.718 -0.440 RESID 136 (L): H 8.195 8.195 8.274 -0.079 RESID 137 (G): N 108.295 108.295 106.915 1.380 RESID 137 (G): C 175.559 175.559 176.351 -0.792 RESID 137 (G): CA 47.061 47.061 47.160 -0.099 RESID 137 (G): H 8.105 8.105 8.012 0.093 RESID 138 (L): N 123.082 123.082 122.590 0.492 RESID 138 (L): C 178.850 178.850 178.673 0.177 RESID 138 (L): CA 57.568 57.568 57.760 -0.192 RESID 138 (L): CB 40.986 40.986 41.558 -0.572 RESID 138 (L): H 9.333 9.333 8.336 0.997 RESID 139 (N): N 117.938 117.938 117.367 0.571 RESID 139 (N): C 177.742 177.742 178.310 -0.568 RESID 139 (N): CA 56.583 56.583 56.134 0.449 RESID 139 (N): CB 38.574 38.574 38.187 0.387 RESID 139 (N): H 8.607 8.607 8.331 0.276 RESID 140 (K): N 119.634 119.634 121.384 -1.750 RESID 140 (K): C 178.941 178.941 178.654 0.287 RESID 140 (K): CA 59.532 59.532 59.302 0.230 RESID 140 (K): CB 31.590 31.590 32.382 -0.792 RESID 140 (K): H 7.489 7.489 7.604 -0.115 RESID 141 (I): N 120.495 120.495 120.094 0.401 RESID 141 (I): C 178.242 178.242 177.886 0.356 RESID 141 (I): CA 64.715 64.715 65.343 -0.628 RESID 141 (I): CB 37.361 37.361 38.016 -0.655 RESID 141 (I): H 7.820 7.820 7.961 -0.141 RESID 142 (V): N 118.963 118.963 118.834 0.129 RESID 142 (V): C 178.837 178.837 177.942 0.895 RESID 142 (V): CA 65.102 65.102 65.718 -0.616 RESID 142 (V): CB 30.802 30.802 31.121 -0.319 RESID 142 (V): H 8.420 8.420 8.197 0.223 RESID 143 (R): N 118.110 118.110 117.604 0.506 RESID 143 (R): C 177.905 177.905 178.394 -0.489 RESID 143 (R): CA 58.020 58.020 59.114 -1.094 RESID 143 (R): CB 29.103 29.103 30.203 -1.100 RESID 143 (R): H 7.513 7.513 7.972 -0.459 RESID 144 (M): N 118.063 118.063 117.642 0.421 RESID 144 (M): CA 57.002 57.002 55.812 1.190 RESID 144 (M): CB 31.937 31.937 33.194 -1.256 RESID 144 (M): H 7.708 7.708 7.592 0.116 RESID 150 (I): C 175.950 175.950 175.470 0.480 RESID 150 (I): CA 54.937 54.937 62.981 -8.044 RESID 151 (L): N 121.739 121.739 123.942 -2.203 RESID 151 (L): C 179.081 179.081 177.420 1.661 RESID 151 (L): CA 57.887 57.887 57.461 0.426 RESID 151 (L): CB 40.276 40.276 42.046 -1.770 RESID 151 (L): H 8.088 8.088 8.049 0.039 RESID 152 (D): N 116.919 116.919 115.754 1.165 RESID 152 (D): CA 54.733 54.733 53.366 1.367 RESID 152 (D): CB 37.577 37.577 40.745 -3.168 RESID 152 (D): H 8.280 8.280 8.365 -0.085 RESID 154 (R): C 175.767 175.767 175.257 0.510 RESID 154 (R): CA 53.765 53.765 54.559 -0.794 RESID 154 (R): CB 31.828 31.828 33.348 -1.520 RESID 155 (Q): N 127.597 127.597 126.203 1.394 RESID 155 (Q): C 177.138 177.138 175.310 1.828 RESID 155 (Q): CA 55.402 55.402 55.954 -0.552 RESID 155 (Q): CB 26.369 26.369 29.485 -3.116 RESID 155 (Q): H 7.702 7.702 7.776 -0.074 RESID 156 (G): N 116.971 116.971 112.699 4.272 RESID 156 (G): C 173.487 173.487 175.034 -1.547 RESID 156 (G): CA 44.620 44.620 43.040 1.580 RESID 156 (G): H 9.766 9.766 8.493 1.273 RESID 157 (P): C 177.024 177.024 176.948 0.076 RESID 157 (P): CA 65.236 65.236 64.670 0.566 RESID 158 (K): N 115.398 115.398 115.088 0.310 RESID 158 (K): C 175.647 175.647 175.656 -0.009 RESID 158 (K): CA 53.552 53.552 55.015 -1.463 RESID 158 (K): CB 31.288 31.288 32.444 -1.156 RESID 158 (K): H 8.449 8.449 8.057 0.392 RESID 159 (E): N 126.015 126.015 123.334 2.681 RESID 159 (E): C 174.613 174.613 174.731 -0.118 RESID 159 (E): CA 53.094 53.094 53.773 -0.679 RESID 159 (E): CB 30.960 30.960 29.768 1.192 RESID 159 (E): H 6.965 6.965 7.563 -0.598 RESID 160 (P): C 177.549 177.549 177.239 0.310 RESID 160 (P): CA 62.981 62.981 63.267 -0.286 RESID 160 (P): CB 31.569 31.569 32.191 -0.622 RESID 161 (F): N 128.330 128.330 125.658 2.672 RESID 161 (F): C 176.802 176.802 177.107 -0.305 RESID 161 (F): CA 62.509 62.509 62.341 0.168 RESID 161 (F): CB 38.425 38.425 39.784 -1.359 RESID 161 (F): H 9.365 9.365 9.141 0.224 RESID 162 (R): N 115.935 115.935 118.844 -2.909 RESID 162 (R): C 177.306 177.306 177.880 -0.574 RESID 162 (R): CA 59.309 59.309 59.343 -0.034 RESID 162 (R): CB 28.973 28.973 29.514 -0.541 RESID 162 (R): H 8.955 8.955 8.307 0.648 RESID 163 (D): N 119.341 119.341 119.164 0.177 RESID 163 (D): C 178.200 178.200 177.875 0.325 RESID 163 (D): CA 56.673 56.673 56.670 0.003 RESID 163 (D): CB 39.404 39.404 40.747 -1.343 RESID 163 (D): H 6.915 6.915 7.683 -0.768 RESID 164 (Y): N 124.517 124.517 121.498 3.019 RESID 164 (Y): C 176.010 176.010 177.107 -1.097 RESID 164 (Y): CA 59.022 59.022 61.099 -2.077 RESID 164 (Y): CB 37.334 37.334 38.124 -0.790 RESID 164 (Y): H 7.449 7.449 7.572 -0.123 RESID 165 (V): N 120.308 120.308 118.929 1.379 RESID 165 (V): C 177.809 177.809 177.702 0.107 RESID 165 (V): CA 66.119 66.119 66.774 -0.655 RESID 165 (V): CB 30.516 30.516 31.068 -0.552 RESID 165 (V): H 8.233 8.233 7.955 0.278 RESID 166 (D): N 118.556 118.556 119.439 -0.883 RESID 166 (D): C 178.967 178.967 178.611 0.356 RESID 166 (D): CA 57.397 57.397 57.398 -0.001 RESID 166 (D): CB 40.402 40.402 40.585 -0.183 RESID 166 (D): H 7.477 7.477 7.747 -0.270 RESID 167 (R): N 119.305 119.305 119.441 -0.136 RESID 167 (R): C 179.130 179.130 178.727 0.403 RESID 167 (R): CA 59.632 59.632 58.670 0.961 RESID 167 (R): CB 29.301 29.301 29.827 -0.526 RESID 167 (R): H 7.763 7.763 7.888 -0.125 RESID 168 (F): N 124.615 124.615 121.812 2.803 RESID 168 (F): CA 61.879 61.879 61.648 0.231 RESID 168 (F): H 8.964 8.964 8.571 0.393 RESID 193 (N): C 175.073 175.073 173.874 1.199 RESID 193 (N): CA 52.412 52.412 52.404 0.008 RESID 193 (N): CB 37.527 37.527 39.821 -2.293 RESID 194 (A): N 124.930 124.930 122.348 2.582 RESID 194 (A): C 175.707 175.707 175.588 0.119 RESID 194 (A): CA 51.299 51.299 52.150 -0.851 RESID 194 (A): CB 17.885 17.885 19.751 -1.866 RESID 194 (A): H 7.170 7.170 7.426 -0.256 RESID 195 (N): N 119.594 119.594 117.405 2.189 RESID 195 (N): C 172.979 172.979 175.320 -2.341 RESID 195 (N): CA 50.967 50.967 51.990 -1.023 RESID 195 (N): CB 34.808 34.808 37.954 -3.146 RESID 195 (N): H 8.983 8.983 8.246 0.737 RESID 196 (P): C 178.957 178.957 178.181 0.776 RESID 196 (P): CA 66.313 66.313 66.037 0.276 RESID 196 (P): CB 31.188 31.188 31.793 -0.605 RESID 197 (D): N 115.874 115.874 116.877 -1.003 RESID 197 (D): C 179.114 179.114 178.145 0.969 RESID 197 (D): CA 56.882 56.882 56.575 0.307 RESID 197 (D): CB 40.320 40.320 40.717 -0.397 RESID 197 (D): H 7.625 7.625 9.254 -1.629 RESID 198 (C): N 116.924 116.924 119.385 -2.461 RESID 198 (C): C 176.465 176.465 176.093 0.372 RESID 198 (C): CA 63.169 63.169 61.416 1.754 RESID 198 (C): CB 27.167 27.167 28.038 -0.871 RESID 198 (C): H 8.464 8.464 7.896 0.568 RESID 199 (K): N 122.133 122.133 120.990 1.143 RESID 199 (K): C 178.115 178.115 178.569 -0.454 RESID 199 (K): CA 60.964 60.964 60.040 0.924 RESID 199 (K): CB 31.361 31.361 32.242 -0.881 RESID 199 (K): H 9.412 9.412 8.511 0.901 RESID 200 (T): N 113.262 113.262 114.977 -1.715 RESID 200 (T): C 176.415 176.415 176.554 -0.139 RESID 200 (T): CA 66.219 66.219 66.392 -0.173 RESID 200 (T): CB 68.297 68.297 68.577 -0.280 RESID 200 (T): H 7.494 7.494 7.563 -0.069 RESID 201 (I): N 122.732 122.732 120.797 1.935 RESID 201 (I): C 178.415 178.415 178.253 0.162 RESID 201 (I): CA 63.967 63.967 64.158 -0.191 RESID 201 (I): CB 37.242 37.242 37.841 -0.599 RESID 201 (I): H 6.728 6.728 7.093 -0.365 RESID 202 (L): N 119.251 119.251 120.526 -1.275 RESID 202 (L): C 180.658 180.658 178.972 1.686 RESID 202 (L): CA 57.064 57.064 57.712 -0.648 RESID 202 (L): CB 40.987 40.987 41.430 -0.443 RESID 202 (L): H 8.385 8.385 8.467 -0.082 RESID 203 (K): N 119.240 119.240 118.397 0.843 RESID 203 (K): C 178.347 178.347 177.131 1.216 RESID 203 (K): CA 58.297 58.297 57.943 0.354 RESID 203 (K): CB 30.704 30.704 32.576 -1.872 RESID 203 (K): H 8.395 8.395 8.445 -0.050 RESID 204 (A): N 120.584 120.584 120.983 -0.399 RESID 204 (A): C 178.811 178.811 177.596 1.215 RESID 204 (A): CA 52.939 52.939 51.758 1.181 RESID 204 (A): CB 17.462 17.462 19.308 -1.846 RESID 204 (A): H 7.115 7.115 7.416 -0.301 RESID 205 (L): N 118.684 118.684 120.437 -1.753 RESID 205 (L): C 178.468 178.468 177.433 1.035 RESID 205 (L): CA 55.890 55.890 54.342 1.548 RESID 205 (L): CB 41.404 41.404 42.405 -1.001 RESID 205 (L): H 7.352 7.352 7.238 0.114 RESID 206 (G): N 104.984 104.984 107.455 -2.471 RESID 206 (G): C 171.732 171.732 174.926 -3.194 RESID 206 (G): CA 43.912 43.912 44.328 -0.416 RESID 206 (G): H 7.381 7.381 8.431 -1.050 RESID 207 (P): C 178.227 178.227 177.587 0.640 RESID 207 (P): CA 63.017 63.017 63.918 -0.901 RESID 207 (P): CB 30.945 30.945 32.109 -1.165 RESID 208 (G): N 110.320 110.320 107.004 3.316 RESID 208 (G): C 174.622 174.622 173.606 1.016 RESID 208 (G): CA 44.911 44.911 44.468 0.444 RESID 208 (G): H 8.686 8.686 8.290 0.396 RESID 209 (A): N 123.707 123.707 126.101 -2.394 RESID 209 (A): C 177.737 177.737 177.178 0.559 RESID 209 (A): CA 52.003 52.003 52.567 -0.564 RESID 209 (A): CB 18.744 18.744 19.070 -0.326 RESID 209 (A): H 7.150 7.150 7.822 -0.672 RESID 210 (T): N 113.619 113.619 115.190 -1.571 RESID 210 (T): C 175.876 175.876 176.065 -0.189 RESID 210 (T): CA 60.024 60.024 60.766 -0.742 RESID 210 (T): CB 70.901 70.901 70.901 0.000 RESID 210 (T): H 8.527 8.527 8.126 0.401 RESID 211 (L): N 122.955 122.955 125.704 -2.749 RESID 211 (L): C 179.156 179.156 178.515 0.641 RESID 211 (L): CA 57.708 57.708 58.348 -0.640 RESID 211 (L): CB 40.105 40.105 41.822 -1.717 RESID 211 (L): H 8.744 8.744 8.677 0.067 RESID 212 (E): N 117.895 117.895 118.172 -0.277 RESID 212 (E): C 179.562 179.562 178.837 0.725 RESID 212 (E): CA 59.890 59.890 60.047 -0.157 RESID 212 (E): CB 28.175 28.175 29.157 -0.982 RESID 212 (E): H 8.475 8.475 8.730 -0.255 RESID 213 (E): N 120.952 120.952 119.919 1.033 RESID 213 (E): C 180.145 180.145 179.111 1.034 RESID 213 (E): CA 58.972 58.972 59.185 -0.213 RESID 213 (E): CB 28.702 28.702 29.284 -0.582 RESID 213 (E): H 7.697 7.697 7.605 0.092 RESID 214 (M): N 120.336 120.336 119.500 0.836 RESID 214 (M): C 177.479 177.479 178.369 -0.890 RESID 214 (M): CA 59.799 59.799 59.971 -0.172 RESID 214 (M): CB 32.189 32.189 32.613 -0.424 RESID 214 (M): H 8.425 8.425 8.369 0.056 RESID 215 (M): N 117.288 117.288 119.665 -2.377 RESID 215 (M): C 179.727 179.727 178.148 1.579 RESID 215 (M): CA 58.940 58.940 59.715 -0.775 RESID 215 (M): CB 31.779 31.779 32.780 -1.001 RESID 215 (M): H 8.724 8.724 8.411 0.313 RESID 216 (T): N 117.071 117.071 115.660 1.411 RESID 216 (T): C 176.723 176.723 177.146 -0.423 RESID 216 (T): CA 66.075 66.075 66.246 -0.171 RESID 216 (T): CB 68.086 68.086 68.768 -0.682 RESID 216 (T): H 8.249 8.249 7.953 0.296 RESID 217 (A): N 123.326 123.326 124.544 -1.218 RESID 217 (A): C 179.598 179.598 178.453 1.145 RESID 217 (A): CA 54.428 54.428 54.349 0.079 RESID 217 (A): CB 18.026 18.026 18.571 -0.545 RESID 217 (A): H 7.888 7.888 8.079 -0.191 RESID 218 (C): N 111.345 111.345 116.262 -4.917 RESID 218 (C): C 175.569 175.569 173.925 1.644 RESID 218 (C): CA 59.945 59.945 58.367 1.578 RESID 218 (C): CB 27.627 27.627 28.285 -0.657 RESID 218 (C): H 7.323 7.323 7.673 -0.350 RESID 219 (Q): N 122.489 122.489 121.509 0.980 RESID 219 (Q): C 176.515 176.515 176.324 0.191 RESID 219 (Q): CA 57.867 57.867 57.261 0.606 RESID 219 (Q): CB 27.685 27.685 28.922 -1.237 RESID 219 (Q): H 7.449 7.449 7.395 0.054 RESID 220 (G): N 109.961 109.961 113.372 -3.411 RESID 220 (G): C 174.537 174.537 173.838 0.699 RESID 220 (G): CA 44.908 44.908 45.390 -0.482 RESID 220 (G): H 8.537 8.537 8.648 -0.111 N HA C CA CB H RESID 3 (V): 3.052 ----- -0.338 -0.940 -1.476 -0.122 RESID 4 (Q): 0.395 ----- 0.951 0.028 -1.241 -0.254 RESID 5 (N): 1.210 ----- 0.045 -3.471 -0.959 -0.052 RESID 6 (L): -2.903 ----- 0.929 -0.301 -0.833 -0.569 RESID 7 (Q): -0.377 ----- -0.091 0.195 -0.438 -0.405 RESID 8 (G): 1.434 ----- 0.373 0.070 ----- 0.490 RESID 9 (Q): 0.516 ----- -0.209 -1.172 -0.664 -0.122 RESID 10 (M): -3.604 ----- 1.000 -0.537 -0.647 -0.152 RESID 11 (V): -2.979 ----- 0.065 0.399 -1.751 0.020 RESID 12 (H): -2.251 ----- ----- 1.220 0.655 0.186 RESID 13 (Q): -0.517 ----- -0.196 -0.320 0.581 0.157 RESID 14 (A): -1.278 ----- 0.254 -0.452 -1.590 0.049 RESID 15 (I): -0.572 ----- -1.873 -0.271 -0.680 -0.291 RESID 16 (S): 0.960 ----- -0.198 -1.085 -1.127 -0.027 RESID 17 (P): ----- ----- 0.976 -0.084 -0.770 ----- RESID 18 (R): 0.530 ----- 0.835 -0.674 -0.635 0.204 RESID 19 (T): 1.639 ----- -0.702 -0.771 -0.668 0.275 RESID 20 (L): -0.173 ----- -0.171 -0.624 -1.163 -0.567 RESID 21 (N): -1.325 ----- -0.103 -0.785 -0.551 0.184 RESID 22 (A): -1.298 ----- ----- -0.625 -0.705 -0.353 RESID 23 (W): ----- ----- -2.220 -1.927 ----- ----- RESID 24 (V): -1.205 ----- 0.952 -0.042 -1.198 0.029 RESID 25 (K): -2.558 ----- 0.366 -1.334 -1.388 0.179 RESID 26 (V): ----- ----- -0.643 -1.313 ----- ----- RESID 27 (V): 1.324 ----- 1.568 -0.884 ----- -0.076 RESID 28 (E): 1.443 ----- -0.708 -0.522 -0.586 0.677 RESID 29 (E): -1.386 ----- -0.155 0.213 -0.360 -0.046 RESID 30 (K): -3.717 ----- 1.012 0.963 1.443 0.025 RESID 31 (A): 0.187 ----- -2.694 -1.795 -1.951 0.494 RESID 32 (F): -3.148 ----- 0.327 1.698 -1.304 -0.859 RESID 33 (S): -2.852 ----- -1.207 0.387 -1.401 -0.387 RESID 34 (P): ----- ----- 0.580 0.675 -0.904 ----- RESID 35 (E): -1.810 ----- -1.270 -0.526 -0.328 0.834 RESID 36 (V): -2.216 ----- -0.837 -1.782 -0.779 0.348 RESID 37 (I): -0.721 ----- 0.490 0.064 -1.462 -0.077 RESID 38 (P): ----- ----- 1.140 -1.235 -1.992 ----- RESID 39 (M): -0.500 ----- -1.001 -2.025 -1.559 -0.455 RESID 40 (F): 0.273 ----- 1.400 -0.047 -1.372 -0.164 RESID 41 (S): -1.992 ----- -0.735 0.467 ----- 0.138 RESID 42 (A): -3.001 ----- 0.192 -0.453 -1.128 0.126 RESID 43 (L): ----- ----- -1.607 -1.234 ----- ----- RESID 44 (S): -1.495 ----- 0.088 -0.413 -0.241 -0.447 RESID 45 (E): 3.173 ----- 1.223 0.317 -1.085 -0.135 RESID 46 (G): 4.674 ----- 0.048 0.490 ----- 0.765 RESID 47 (A): -4.238 ----- 1.220 0.686 -0.069 -0.025 RESID 48 (T): -5.999 ----- 0.037 -0.102 0.354 0.610 RESID 49 (P): ----- ----- -1.548 0.495 -1.829 ----- RESID 50 (Q): -0.796 ----- 1.070 0.741 0.096 0.378 RESID 51 (D): 0.291 ----- -0.864 -0.053 0.187 0.240 RESID 52 (L): 0.603 ----- -0.105 -0.383 -2.368 -0.235 RESID 53 (N): 0.977 ----- 0.598 -0.012 -1.824 0.215 RESID 54 (T): 1.776 ----- 0.693 0.038 -1.303 0.373 RESID 55 (M): 0.331 ----- 0.423 0.144 -0.394 -0.025 RESID 56 (L): 1.846 ----- -0.400 0.217 -1.238 0.532 RESID 57 (N): -1.772 ----- -0.549 -1.641 -0.590 -0.254 RESID 58 (T): -4.127 ----- -0.710 -1.638 -0.200 -0.278 RESID 59 (V): 4.974 ----- -0.752 1.927 -0.973 -0.252 RESID 60 (G): 2.218 ----- -0.788 -2.412 ----- 0.684 RESID 61 (G): 0.415 ----- -1.502 -1.106 ----- -0.193 RESID 62 (H): -2.535 ----- ----- -0.493 0.440 0.465 RESID 63 (Q): -5.893 ----- 1.443 0.452 -1.400 0.364 RESID 64 (A): 0.401 ----- 1.519 -0.003 -1.030 0.086 RESID 65 (A): 0.265 ----- -0.060 -0.708 -1.173 -0.331 RESID 66 (M): -2.887 ----- 1.194 -1.974 -2.347 -0.186 RESID 67 (Q): 0.886 ----- -0.011 -0.321 -1.300 -0.019 RESID 68 (M): 1.152 ----- 0.844 0.782 -0.267 -0.137 RESID 69 (L): 3.138 ----- -0.500 0.416 -0.428 -0.207 RESID 70 (K): -0.772 ----- 0.267 -0.726 -1.498 -0.041 RESID 71 (E): 1.036 ----- 0.106 -0.344 -1.151 0.196 RESID 72 (T): 0.958 ----- -0.531 -0.285 -0.414 0.096 RESID 73 (I): 0.318 ----- -0.906 -0.522 -0.783 -0.431 RESID 74 (N): -0.691 ----- 0.776 -0.528 -0.655 -0.444 RESID 75 (E): 1.540 ----- 0.882 -0.552 -1.165 0.042 RESID 76 (E): 1.194 ----- 1.103 -0.939 -2.607 -0.004 RESID 77 (A): 3.238 ----- -0.305 -0.613 -1.588 0.261 RESID 78 (A): -1.061 ----- 2.082 -0.567 -1.480 -0.241 RESID 79 (E): 1.780 ----- -0.071 -0.787 -1.631 0.110 RESID 80 (W): 0.119 ----- 1.094 0.810 -0.942 -0.376 RESID 81 (D): 2.901 ----- -0.013 0.058 -1.013 -0.028 RESID 82 (R): 1.375 ----- -0.048 0.780 -0.205 0.406 RESID 83 (L): -1.017 ----- -1.084 -1.217 -0.747 -0.253 RESID 84 (H): 1.922 ----- ----- 0.151 -2.582 -0.220 RESID 85 (P): ----- ----- 0.071 -0.101 -1.420 ----- RESID 86 (V): 1.166 ----- 0.364 -0.846 -0.360 0.009 RESID 87 (H): -1.263 ----- ----- -0.219 -2.269 -0.048 RESID 88 (A): -1.194 ----- -0.690 -0.496 -0.223 -0.121 RESID 89 (G): 1.426 ----- -1.495 -0.173 ----- 0.754 RESID 90 (P): ----- ----- 0.722 0.034 -1.196 ----- RESID 91 (I): 0.654 ----- -0.478 0.151 0.379 0.066 RESID 92 (A): 0.180 ----- -1.853 -0.839 -1.485 -0.110 RESID 93 (P): ----- ----- 1.114 -0.992 -1.253 ----- RESID 94 (G): 8.318 ----- 0.369 0.108 ----- 0.561 RESID 95 (Q): 0.931 ----- -0.101 -0.315 -2.014 0.017 RESID 96 (M): 2.000 ----- 0.388 -0.127 -1.233 0.187 RESID 97 (R): -0.689 ----- -1.147 -1.489 -2.212 0.123 RESID 98 (E): -2.371 ----- -0.457 -0.544 -0.372 -0.007 RESID 99 (P): ----- ----- 1.335 0.043 ----- ----- RESID 100 (R): 0.905 ----- 0.496 -2.316 -3.077 1.266 RESID 101 (G): 8.782 ----- 0.263 0.208 ----- 2.458 RESID 102 (S): 0.178 ----- 0.367 -0.065 -1.271 0.643 RESID 103 (D): 0.065 ----- 1.748 -0.692 0.185 -0.080 RESID 104 (I): 6.989 ----- -3.786 1.190 -1.851 -0.167 RESID 105 (A): -5.639 ----- -0.307 -1.443 -1.527 -0.639 RESID 106 (G): -4.112 ----- -1.880 -1.007 ----- -0.416 RESID 107 (T): 0.783 ----- 1.201 -1.000 -0.654 0.281 RESID 108 (T): -5.805 ----- -0.771 -1.158 -0.864 -0.528 RESID 109 (S): -4.863 ----- 0.601 -3.393 0.609 -0.759 RESID 110 (T): -1.649 ----- 0.299 -1.434 0.665 0.196 RESID 111 (L): -0.701 ----- -0.301 -0.850 -1.328 0.262 RESID 112 (Q): -2.421 ----- 1.571 0.036 -1.117 -0.773 RESID 113 (E): 1.621 ----- -1.277 -0.745 -0.907 -0.078 RESID 114 (Q): -1.095 ----- -0.242 0.145 -1.911 -0.220 RESID 115 (I): -1.161 ----- 1.104 1.238 0.580 -0.072 RESID 116 (G): 3.215 ----- -0.728 -0.140 ----- -0.156 RESID 117 (W): -1.269 ----- 0.288 2.717 -2.234 0.192 RESID 118 (M): -1.171 ----- -0.017 1.212 1.212 0.052 RESID 119 (T): -3.954 ----- -0.824 -0.835 0.330 0.040 RESID 120 (H): 0.508 ----- ----- -0.914 -3.265 -0.357 RESID 121 (N): -0.552 ----- -0.662 -1.342 1.012 -0.007 RESID 123 (P): ----- ----- 1.182 0.916 -0.404 ----- RESID 124 (I): 0.733 ----- 1.465 1.476 -0.842 -0.478 RESID 125 (P): ----- ----- -1.027 0.248 -1.994 ----- RESID 126 (V): -2.463 ----- -0.499 -0.573 -0.842 0.696 RESID 127 (G): -2.316 ----- -0.674 -0.528 ----- -0.322 RESID 128 (E): -0.439 ----- 0.750 -1.192 -1.081 -0.119 RESID 129 (I): 1.381 ----- -1.099 -0.193 -0.647 -0.014 RESID 130 (Y): -2.177 ----- 1.242 -3.896 -1.887 -0.447 RESID 131 (K): -2.615 ----- -0.899 0.275 -1.078 0.107 RESID 132 (R): -1.491 ----- 0.380 -0.176 -1.752 -0.335 RESID 133 (W): 3.885 ----- -0.582 -0.644 0.056 0.288 RESID 134 (I): -0.713 ----- -0.044 -0.775 -0.552 0.502 RESID 135 (I): 1.567 ----- 0.381 0.353 -1.077 0.574 RESID 136 (L): 1.982 ----- 1.523 0.579 -0.440 -0.079 RESID 137 (G): 1.380 ----- -0.792 -0.099 ----- 0.093 RESID 138 (L): 0.492 ----- 0.177 -0.192 -0.572 0.997 RESID 139 (N): 0.571 ----- -0.568 0.449 0.387 0.276 RESID 140 (K): -1.750 ----- 0.287 0.230 -0.792 -0.115 RESID 141 (I): 0.401 ----- 0.356 -0.628 -0.655 -0.141 RESID 142 (V): 0.129 ----- 0.895 -0.616 -0.319 0.223 RESID 143 (R): 0.506 ----- -0.489 -1.094 -1.100 -0.459 RESID 144 (M): 0.421 ----- ----- 1.190 -1.256 0.116 RESID 150 (I): ----- ----- 0.480 -8.044 ----- ----- RESID 151 (L): -2.203 ----- 1.661 0.426 -1.770 0.039 RESID 152 (D): 1.165 ----- ----- 1.367 -3.168 -0.085 RESID 154 (R): ----- ----- 0.510 -0.794 -1.520 ----- RESID 155 (Q): 1.394 ----- 1.828 -0.552 -3.116 -0.074 RESID 156 (G): 4.272 ----- -1.547 1.580 ----- 1.273 RESID 157 (P): ----- ----- 0.076 0.566 ----- ----- RESID 158 (K): 0.310 ----- -0.009 -1.463 -1.156 0.392 RESID 159 (E): 2.681 ----- -0.118 -0.679 1.192 -0.598 RESID 160 (P): ----- ----- 0.310 -0.286 -0.622 ----- RESID 161 (F): 2.672 ----- -0.305 0.168 -1.359 0.224 RESID 162 (R): -2.909 ----- -0.574 -0.034 -0.541 0.648 RESID 163 (D): 0.177 ----- 0.325 0.003 -1.343 -0.768 RESID 164 (Y): 3.019 ----- -1.097 -2.077 -0.790 -0.123 RESID 165 (V): 1.379 ----- 0.107 -0.655 -0.552 0.278 RESID 166 (D): -0.883 ----- 0.356 -0.001 -0.183 -0.270 RESID 167 (R): -0.136 ----- 0.403 0.961 -0.526 -0.125 RESID 168 (F): 2.803 ----- ----- 0.231 ----- 0.393 RESID 193 (N): ----- ----- 1.199 0.008 -2.293 ----- RESID 194 (A): 2.582 ----- 0.119 -0.851 -1.866 -0.256 RESID 195 (N): 2.189 ----- -2.341 -1.023 -3.146 0.737 RESID 196 (P): ----- ----- 0.776 0.276 -0.605 ----- RESID 197 (D): -1.003 ----- 0.969 0.307 -0.397 -1.629 RESID 198 (C): -2.461 ----- 0.372 1.754 -0.871 0.568 RESID 199 (K): 1.143 ----- -0.454 0.924 -0.881 0.901 RESID 200 (T): -1.715 ----- -0.139 -0.173 -0.280 -0.069 RESID 201 (I): 1.935 ----- 0.162 -0.191 -0.599 -0.365 RESID 202 (L): -1.275 ----- 1.686 -0.648 -0.443 -0.082 RESID 203 (K): 0.843 ----- 1.216 0.354 -1.872 -0.050 RESID 204 (A): -0.399 ----- 1.215 1.181 -1.846 -0.301 RESID 205 (L): -1.753 ----- 1.035 1.548 -1.001 0.114 RESID 206 (G): -2.471 ----- -3.194 -0.416 ----- -1.050 RESID 207 (P): ----- ----- 0.640 -0.901 -1.165 ----- RESID 208 (G): 3.316 ----- 1.016 0.444 ----- 0.396 RESID 209 (A): -2.394 ----- 0.559 -0.564 -0.326 -0.672 RESID 210 (T): -1.571 ----- -0.189 -0.742 0.000 0.401 RESID 211 (L): -2.749 ----- 0.641 -0.640 -1.717 0.067 RESID 212 (E): -0.277 ----- 0.725 -0.157 -0.982 -0.255 RESID 213 (E): 1.033 ----- 1.034 -0.213 -0.582 0.092 RESID 214 (M): 0.836 ----- -0.890 -0.172 -0.424 0.056 RESID 215 (M): -2.377 ----- 1.579 -0.775 -1.001 0.313 RESID 216 (T): 1.411 ----- -0.423 -0.171 -0.682 0.296 RESID 217 (A): -1.218 ----- 1.145 0.079 -0.545 -0.191 RESID 218 (C): -4.917 ----- 1.644 1.578 -0.657 -0.350 RESID 219 (Q): 0.980 ----- 0.191 0.606 -1.237 0.054 RESID 220 (G): -3.411 ----- 0.699 -0.482 ----- -0.111 DATA CS_STAT_INFO N RMS: 2.422 ppm Count: 168 Average Difference: 0.110 +/- 2.426 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.990 ppm Count: 179 Average Difference: -0.076 +/- 0.989 ppm DATA CS_STAT_INFO CA RMS: 1.143 ppm Count: 188 Average Difference: 0.319 +/- 1.101 ppm DATA CS_STAT_INFO CB RMS: 1.313 ppm Count: 164 Average Difference: 0.971 +/- 0.887 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 168 Average Difference: -0.030 +/- 0.452 ppm ############################################################################ For conformer 98: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 116.845 4.952 RESID 2 (I): C 175.076 175.076 174.489 0.587 RESID 2 (I): CA 60.065 60.065 59.922 0.143 RESID 2 (I): CB 36.922 36.922 41.199 -4.277 RESID 2 (I): H 8.833 8.833 8.076 0.757 RESID 3 (V): N 123.386 123.386 123.996 -0.610 RESID 3 (V): C 173.600 173.600 173.914 -0.314 RESID 3 (V): CA 58.889 58.889 59.545 -0.656 RESID 3 (V): CB 34.329 34.329 36.296 -1.967 RESID 3 (V): H 8.866 8.866 9.053 -0.187 RESID 4 (Q): N 122.509 122.509 123.076 -0.567 RESID 4 (Q): C 176.878 176.878 175.351 1.527 RESID 4 (Q): CA 54.598 54.598 54.185 0.412 RESID 4 (Q): CB 29.830 29.830 30.331 -0.501 RESID 4 (Q): H 8.295 8.295 8.495 -0.200 RESID 5 (N): N 124.919 124.919 121.567 3.352 RESID 5 (N): C 177.265 177.265 177.329 -0.064 RESID 5 (N): CA 50.735 50.735 53.182 -2.447 RESID 5 (N): CB 38.044 38.044 39.073 -1.029 RESID 5 (N): H 8.826 8.826 8.926 -0.100 RESID 6 (L): N 119.054 119.054 122.530 -3.476 RESID 6 (L): C 178.117 178.117 177.465 0.652 RESID 6 (L): CA 57.091 57.091 57.299 -0.208 RESID 6 (L): CB 40.486 40.486 41.035 -0.549 RESID 6 (L): H 8.122 8.122 8.595 -0.473 RESID 7 (Q): N 116.418 116.418 118.530 -2.112 RESID 7 (Q): C 176.219 176.219 176.420 -0.201 RESID 7 (Q): CA 55.744 55.744 55.807 -0.063 RESID 7 (Q): CB 27.704 27.704 28.523 -0.819 RESID 7 (Q): H 7.508 7.508 7.776 -0.268 RESID 8 (G): N 108.195 108.195 107.537 0.658 RESID 8 (G): C 174.173 174.173 173.680 0.493 RESID 8 (G): CA 44.989 44.989 45.033 -0.044 RESID 8 (G): H 8.030 8.030 7.600 0.430 RESID 9 (Q): N 120.479 120.479 119.876 0.603 RESID 9 (Q): C 175.131 175.131 175.371 -0.240 RESID 9 (Q): CA 53.889 53.889 55.558 -1.669 RESID 9 (Q): CB 28.735 28.735 29.578 -0.843 RESID 9 (Q): H 7.856 7.856 8.014 -0.158 RESID 10 (M): N 121.290 121.290 124.482 -3.192 RESID 10 (M): C 175.928 175.928 176.289 -0.361 RESID 10 (M): CA 53.759 53.759 54.365 -0.606 RESID 10 (M): CB 30.347 30.347 31.575 -1.228 RESID 10 (M): H 8.403 8.403 8.646 -0.243 RESID 11 (V): N 120.364 120.364 119.061 1.303 RESID 11 (V): C 174.208 174.208 174.402 -0.194 RESID 11 (V): CA 59.235 59.235 58.869 0.366 RESID 11 (V): CB 34.606 34.606 35.849 -1.243 RESID 11 (V): H 9.036 9.036 8.941 0.095 RESID 12 (H): N 121.877 121.877 122.407 -0.530 RESID 12 (H): CA 56.827 56.827 55.689 1.138 RESID 12 (H): CB 31.713 31.713 31.104 0.609 RESID 12 (H): H 8.642 8.642 8.496 0.146 RESID 13 (Q): N 126.102 126.102 126.586 -0.484 RESID 13 (Q): C 173.703 173.703 173.865 -0.162 RESID 13 (Q): CA 53.626 53.626 53.827 -0.201 RESID 13 (Q): CB 31.524 31.524 30.798 0.726 RESID 13 (Q): H 7.905 7.905 7.799 0.106 RESID 14 (A): N 125.798 125.798 126.208 -0.410 RESID 14 (A): C 178.115 178.115 177.837 0.278 RESID 14 (A): CA 51.739 51.739 52.114 -0.375 RESID 14 (A): CB 18.009 18.009 19.542 -1.533 RESID 14 (A): H 8.248 8.248 8.112 0.136 RESID 15 (I): N 121.853 121.853 122.436 -0.583 RESID 15 (I): C 174.670 174.670 176.818 -2.148 RESID 15 (I): CA 61.604 61.604 61.306 0.298 RESID 15 (I): CB 37.613 37.613 37.292 0.320 RESID 15 (I): H 8.207 8.207 8.589 -0.382 RESID 16 (S): N 123.681 123.681 122.505 1.176 RESID 16 (S): C 174.298 174.298 174.338 -0.040 RESID 16 (S): CA 55.823 55.823 57.042 -1.219 RESID 16 (S): CB 63.057 63.057 64.329 -1.272 RESID 16 (S): H 8.391 8.391 8.231 0.160 RESID 17 (P): C 178.827 178.827 178.237 0.590 RESID 17 (P): CA 65.038 65.038 65.310 -0.272 RESID 17 (P): CB 31.142 31.142 31.846 -0.704 RESID 18 (R): N 116.467 116.467 116.770 -0.303 RESID 18 (R): C 179.351 179.351 178.299 1.052 RESID 18 (R): CA 58.853 58.853 59.461 -0.607 RESID 18 (R): CB 28.926 28.926 29.535 -0.609 RESID 18 (R): H 7.914 7.914 7.747 0.167 RESID 19 (T): N 119.838 119.838 115.601 4.237 RESID 19 (T): C 175.796 175.796 176.422 -0.626 RESID 19 (T): CA 65.919 65.919 65.933 -0.014 RESID 19 (T): CB 67.762 67.762 68.064 -0.302 RESID 19 (T): H 7.620 7.620 7.382 0.238 RESID 20 (L): N 121.383 121.383 122.494 -1.111 RESID 20 (L): C 178.591 178.591 179.530 -0.939 RESID 20 (L): CA 57.802 57.802 58.144 -0.342 RESID 20 (L): CB 40.426 40.426 41.611 -1.185 RESID 20 (L): H 7.963 7.963 8.533 -0.570 RESID 21 (N): N 116.284 116.284 117.393 -1.109 RESID 21 (N): C 177.526 177.526 177.428 0.098 RESID 21 (N): CA 55.679 55.679 56.062 -0.383 RESID 21 (N): CB 37.657 37.657 38.253 -0.596 RESID 21 (N): H 8.518 8.518 8.297 0.221 RESID 22 (A): N 122.464 122.464 123.354 -0.890 RESID 22 (A): CA 54.486 54.486 55.192 -0.706 RESID 22 (A): CB 17.409 17.409 18.146 -0.737 RESID 22 (A): H 7.686 7.686 7.961 -0.275 RESID 23 (W): C 175.906 175.906 177.951 -2.045 RESID 23 (W): CA 58.118 58.118 60.218 -2.100 RESID 24 (V): N 118.364 118.364 115.309 3.055 RESID 24 (V): C 178.306 178.306 177.696 0.610 RESID 24 (V): CA 66.121 66.121 65.070 1.051 RESID 24 (V): CB 30.675 30.675 30.598 0.077 RESID 24 (V): H 8.211 8.211 8.170 0.041 RESID 25 (K): N 118.058 118.058 121.757 -3.699 RESID 25 (K): C 178.704 178.704 178.880 -0.176 RESID 25 (K): CA 58.386 58.386 59.502 -1.116 RESID 25 (K): CB 30.792 30.792 32.511 -1.719 RESID 25 (K): H 7.664 7.664 7.527 0.137 RESID 26 (V): C 177.469 177.469 177.984 -0.515 RESID 26 (V): CA 65.601 65.601 66.673 -1.072 RESID 27 (V): N 120.450 120.450 118.844 1.606 RESID 27 (V): C 179.017 179.017 177.708 1.309 RESID 27 (V): CA 65.332 65.332 66.102 -0.770 RESID 27 (V): H 7.267 7.267 7.375 -0.108 RESID 28 (E): N 120.013 120.013 119.384 0.629 RESID 28 (E): C 178.548 178.548 179.343 -0.795 RESID 28 (E): CA 58.829 58.829 59.392 -0.563 RESID 28 (E): CB 28.996 28.996 29.610 -0.614 RESID 28 (E): H 8.152 8.152 7.586 0.566 RESID 29 (E): N 116.341 116.341 118.380 -2.039 RESID 29 (E): C 178.425 178.425 178.646 -0.221 RESID 29 (E): CA 58.074 58.074 58.113 -0.039 RESID 29 (E): CB 29.963 29.963 30.260 -0.297 RESID 29 (E): H 8.016 8.016 8.059 -0.043 RESID 30 (K): N 115.917 115.917 119.603 -3.686 RESID 30 (K): C 176.723 176.723 175.940 0.783 RESID 30 (K): CA 54.979 54.979 53.866 1.113 RESID 30 (K): CB 31.428 31.428 30.199 1.229 RESID 30 (K): H 8.305 8.305 8.275 0.030 RESID 31 (A): N 123.568 123.568 123.400 0.168 RESID 31 (A): C 174.002 174.002 176.739 -2.737 RESID 31 (A): CA 52.659 52.659 54.495 -1.836 RESID 31 (A): CB 16.561 16.561 18.571 -2.010 RESID 31 (A): H 7.776 7.776 7.306 0.470 RESID 32 (F): N 113.734 113.734 116.559 -2.825 RESID 32 (F): C 174.655 174.655 174.456 0.199 RESID 32 (F): CA 57.609 57.609 55.556 2.053 RESID 32 (F): CB 36.684 36.684 38.145 -1.461 RESID 32 (F): H 7.165 7.165 8.212 -1.047 RESID 33 (S): N 114.771 114.771 117.380 -2.609 RESID 33 (S): C 173.330 173.330 174.608 -1.278 RESID 33 (S): CA 56.575 56.575 55.872 0.703 RESID 33 (S): CB 62.710 62.710 63.110 -0.400 RESID 33 (S): H 7.103 7.103 7.587 -0.484 RESID 34 (P): C 178.587 178.587 178.409 0.178 RESID 34 (P): CA 65.758 65.758 65.302 0.456 RESID 34 (P): CB 30.853 30.853 31.692 -0.839 RESID 35 (E): N 116.146 116.146 115.672 0.474 RESID 35 (E): C 177.344 177.344 178.485 -1.141 RESID 35 (E): CA 58.325 58.325 58.996 -0.671 RESID 35 (E): CB 28.896 28.896 28.625 0.271 RESID 35 (E): H 8.524 8.524 8.761 -0.237 RESID 36 (V): N 117.234 117.234 119.734 -2.500 RESID 36 (V): C 176.812 176.812 177.969 -1.157 RESID 36 (V): CA 64.662 64.662 66.158 -1.496 RESID 36 (V): CB 30.815 30.815 31.217 -0.402 RESID 36 (V): H 8.182 8.182 8.010 0.172 RESID 37 (I): N 119.576 119.576 120.496 -0.920 RESID 37 (I): C 175.364 175.364 174.944 0.420 RESID 37 (I): CA 67.294 67.294 67.268 0.026 RESID 37 (I): CB 34.073 34.073 35.453 -1.380 RESID 37 (I): H 7.438 7.438 7.511 -0.073 RESID 38 (P): C 180.208 180.208 179.044 1.164 RESID 38 (P): CA 64.949 64.949 65.927 -0.979 RESID 38 (P): CB 29.647 29.647 31.601 -1.954 RESID 39 (M): N 116.366 116.366 117.061 -0.695 RESID 39 (M): C 177.328 177.328 178.288 -0.960 RESID 39 (M): CA 57.774 57.774 57.707 0.067 RESID 39 (M): CB 31.107 31.107 31.728 -0.621 RESID 39 (M): H 7.018 7.018 7.565 -0.547 RESID 40 (F): N 120.980 120.980 120.714 0.266 RESID 40 (F): C 178.739 178.739 176.929 1.810 RESID 40 (F): CA 61.458 61.458 61.566 -0.108 RESID 40 (F): CB 37.615 37.615 38.802 -1.187 RESID 40 (F): H 8.748 8.748 8.835 -0.087 RESID 41 (S): N 114.837 114.837 115.652 -0.815 RESID 41 (S): C 175.784 175.784 176.938 -1.154 RESID 41 (S): CA 61.979 61.979 60.975 1.004 RESID 41 (S): H 8.327 8.327 8.061 0.266 RESID 42 (A): N 122.409 122.409 125.668 -3.259 RESID 42 (A): C 180.423 180.423 179.835 0.588 RESID 42 (A): CA 54.191 54.191 54.656 -0.465 RESID 42 (A): CB 17.418 17.418 18.553 -1.135 RESID 42 (A): H 7.703 7.703 7.648 0.055 RESID 43 (L): C 176.663 176.663 178.273 -1.610 RESID 43 (L): CA 55.701 55.701 56.836 -1.135 RESID 44 (S): N 109.630 109.630 111.729 -2.099 RESID 44 (S): C 174.789 174.789 174.219 0.570 RESID 44 (S): CA 57.060 57.060 56.788 0.272 RESID 44 (S): CB 62.801 62.801 62.289 0.512 RESID 44 (S): H 7.083 7.083 7.533 -0.450 RESID 45 (E): N 125.573 125.573 123.282 2.291 RESID 45 (E): C 178.209 178.209 177.767 0.442 RESID 45 (E): CA 57.828 57.828 57.457 0.371 RESID 45 (E): CB 28.286 28.286 29.473 -1.187 RESID 45 (E): H 7.005 7.005 7.184 -0.179 RESID 46 (G): N 115.883 115.883 112.282 3.601 RESID 46 (G): C 174.335 174.335 173.778 0.557 RESID 46 (G): CA 45.438 45.438 45.269 0.169 RESID 46 (G): H 9.218 9.218 8.572 0.646 RESID 47 (A): N 120.289 120.289 124.624 -4.335 RESID 47 (A): C 178.457 178.457 177.252 1.205 RESID 47 (A): CA 52.699 52.699 52.002 0.697 RESID 47 (A): CB 19.300 19.300 19.357 -0.057 RESID 47 (A): H 7.425 7.425 7.455 -0.030 RESID 48 (T): N 109.456 109.456 115.855 -6.399 RESID 48 (T): C 174.625 174.625 174.521 0.104 RESID 48 (T): CA 59.497 59.497 59.662 -0.165 RESID 48 (T): CB 68.913 68.913 68.672 0.241 RESID 48 (T): H 8.714 8.714 8.108 0.606 RESID 49 (P): C 176.943 176.943 178.490 -1.547 RESID 49 (P): CA 66.751 66.751 66.263 0.488 RESID 49 (P): CB 29.736 29.736 31.562 -1.826 RESID 50 (Q): N 116.430 116.430 117.251 -0.821 RESID 50 (Q): C 178.919 178.919 177.816 1.103 RESID 50 (Q): CA 59.693 59.693 58.954 0.739 RESID 50 (Q): CB 28.084 28.084 27.994 0.090 RESID 50 (Q): H 8.343 8.343 8.013 0.330 RESID 51 (D): N 120.777 120.777 120.515 0.262 RESID 51 (D): C 178.224 178.224 179.078 -0.854 RESID 51 (D): CA 57.243 57.243 57.299 -0.056 RESID 51 (D): CB 40.659 40.659 40.466 0.193 RESID 51 (D): H 7.911 7.911 7.645 0.266 RESID 52 (L): N 120.348 120.348 120.174 0.174 RESID 52 (L): C 178.982 178.982 179.155 -0.173 RESID 52 (L): CA 57.719 57.719 58.094 -0.375 RESID 52 (L): CB 39.370 39.370 41.774 -2.404 RESID 52 (L): H 8.047 8.047 8.369 -0.322 RESID 53 (N): N 118.184 118.184 117.206 0.978 RESID 53 (N): C 178.149 178.149 177.905 0.244 RESID 53 (N): CA 56.040 56.040 56.013 0.027 RESID 53 (N): CB 36.716 36.716 38.011 -1.295 RESID 53 (N): H 8.598 8.598 8.372 0.226 RESID 54 (T): N 120.221 120.221 118.499 1.722 RESID 54 (T): C 177.093 177.093 176.682 0.411 RESID 54 (T): CA 66.747 66.747 66.684 0.063 RESID 54 (T): CB 67.605 67.605 68.667 -1.062 RESID 54 (T): H 8.376 8.376 8.072 0.304 RESID 55 (M): N 120.351 120.351 119.988 0.363 RESID 55 (M): C 179.471 179.471 179.819 -0.348 RESID 55 (M): CA 59.922 59.922 57.962 1.960 RESID 55 (M): CB 32.091 32.091 31.802 0.289 RESID 55 (M): H 7.899 7.899 8.026 -0.127 RESID 56 (L): N 121.056 121.056 120.672 0.384 RESID 56 (L): C 178.977 178.977 179.365 -0.388 RESID 56 (L): CA 57.792 57.792 57.795 -0.003 RESID 56 (L): CB 40.223 40.223 41.283 -1.060 RESID 56 (L): H 8.531 8.531 8.206 0.325 RESID 57 (N): N 116.462 116.462 118.476 -2.014 RESID 57 (N): C 177.102 177.102 177.922 -0.820 RESID 57 (N): CA 54.773 54.773 56.170 -1.397 RESID 57 (N): CB 37.592 37.592 38.381 -0.789 RESID 57 (N): H 8.376 8.376 8.628 -0.252 RESID 58 (T): N 111.759 111.759 115.523 -3.764 RESID 58 (T): C 174.958 174.958 175.806 -0.848 RESID 58 (T): CA 63.640 63.640 65.373 -1.733 RESID 58 (T): CB 69.069 69.069 69.193 -0.124 RESID 58 (T): H 7.485 7.485 7.787 -0.302 RESID 59 (V): N 120.111 120.111 115.298 4.813 RESID 59 (V): C 175.994 175.994 176.312 -0.318 RESID 59 (V): CA 62.564 62.564 60.261 2.303 RESID 59 (V): CB 30.523 30.523 31.747 -1.224 RESID 59 (V): H 7.304 7.304 7.547 -0.243 RESID 60 (G): N 113.268 113.268 110.645 2.623 RESID 60 (G): C 174.472 174.472 175.288 -0.816 RESID 60 (G): CA 44.892 44.892 47.255 -2.362 RESID 60 (G): H 8.192 8.192 7.538 0.654 RESID 61 (G): N 108.982 108.982 107.933 1.049 RESID 61 (G): C 173.931 173.931 175.336 -1.405 RESID 61 (G): CA 44.891 44.891 45.864 -0.973 RESID 61 (G): H 8.208 8.208 8.270 -0.062 RESID 62 (H): N 119.366 119.366 123.223 -3.857 RESID 62 (H): CA 55.375 55.375 55.733 -0.358 RESID 62 (H): CB 28.338 28.338 27.920 0.418 RESID 62 (H): H 8.250 8.250 7.640 0.610 RESID 63 (Q): N 120.109 120.109 124.210 -4.101 RESID 63 (Q): C 178.616 178.616 176.992 1.624 RESID 63 (Q): CA 60.120 60.120 59.262 0.858 RESID 63 (Q): CB 27.520 27.520 28.607 -1.087 RESID 63 (Q): H 8.314 8.314 7.982 0.332 RESID 64 (A): N 122.074 122.074 123.035 -0.961 RESID 64 (A): C 180.645 180.645 179.069 1.576 RESID 64 (A): CA 54.781 54.781 54.732 0.049 RESID 64 (A): CB 16.830 16.830 17.931 -1.101 RESID 64 (A): H 8.641 8.641 8.491 0.150 RESID 65 (A): N 122.037 122.037 120.017 2.020 RESID 65 (A): C 179.165 179.165 179.248 -0.083 RESID 65 (A): CA 54.300 54.300 54.793 -0.493 RESID 65 (A): CB 17.403 17.403 18.480 -1.077 RESID 65 (A): H 7.947 7.947 8.117 -0.170 RESID 66 (M): N 115.905 115.905 117.910 -2.005 RESID 66 (M): C 179.427 179.427 178.796 0.631 RESID 66 (M): CA 56.210 56.210 57.125 -0.915 RESID 66 (M): CB 29.680 29.680 31.222 -1.542 RESID 66 (M): H 8.328 8.328 8.562 -0.234 RESID 67 (Q): N 120.620 120.620 119.954 0.666 RESID 67 (Q): C 178.381 178.381 178.209 0.172 RESID 67 (Q): CA 58.494 58.494 58.891 -0.397 RESID 67 (Q): CB 26.902 26.902 28.154 -1.252 RESID 67 (Q): H 8.177 8.177 8.201 -0.024 RESID 68 (M): N 119.708 119.708 119.067 0.641 RESID 68 (M): C 179.669 179.669 178.802 0.867 RESID 68 (M): CA 58.422 58.422 57.553 0.869 RESID 68 (M): CB 31.717 31.717 31.757 -0.040 RESID 68 (M): H 7.565 7.565 7.703 -0.138 RESID 69 (L): N 123.233 123.233 121.721 1.512 RESID 69 (L): C 178.454 178.454 178.726 -0.272 RESID 69 (L): CA 58.509 58.509 58.551 -0.042 RESID 69 (L): CB 40.712 40.712 41.718 -1.006 RESID 69 (L): H 8.292 8.292 8.388 -0.096 RESID 70 (K): N 119.545 119.545 119.692 -0.147 RESID 70 (K): C 178.891 178.891 178.610 0.281 RESID 70 (K): CA 59.369 59.369 60.168 -0.799 RESID 70 (K): CB 30.800 30.800 32.295 -1.495 RESID 70 (K): H 8.309 8.309 8.305 0.004 RESID 71 (E): N 119.052 119.052 117.405 1.647 RESID 71 (E): C 179.463 179.463 179.121 0.342 RESID 71 (E): CA 59.085 59.085 59.456 -0.371 RESID 71 (E): CB 28.395 28.395 29.388 -0.993 RESID 71 (E): H 8.167 8.167 7.992 0.175 RESID 72 (T): N 117.959 117.959 114.797 3.162 RESID 72 (T): C 175.916 175.916 176.464 -0.548 RESID 72 (T): CA 66.929 66.929 66.320 0.609 RESID 72 (T): CB 68.245 68.245 68.831 -0.586 RESID 72 (T): H 7.798 7.798 7.766 0.032 RESID 73 (I): N 122.304 122.304 122.317 -0.013 RESID 73 (I): C 176.862 176.862 178.014 -1.152 RESID 73 (I): CA 65.578 65.578 65.467 0.111 RESID 73 (I): CB 37.005 37.005 37.756 -0.751 RESID 73 (I): H 8.264 8.264 8.546 -0.282 RESID 74 (N): N 116.969 116.969 118.068 -1.099 RESID 74 (N): C 178.642 178.642 178.091 0.551 RESID 74 (N): CA 55.608 55.608 56.172 -0.564 RESID 74 (N): CB 36.993 36.993 37.632 -0.639 RESID 74 (N): H 8.168 8.168 8.610 -0.442 RESID 75 (E): N 122.119 122.119 120.052 2.067 RESID 75 (E): C 179.549 179.549 178.949 0.600 RESID 75 (E): CA 58.922 58.922 59.011 -0.090 RESID 75 (E): CB 28.408 28.408 29.261 -0.853 RESID 75 (E): H 7.917 7.917 7.937 -0.020 RESID 76 (E): N 120.864 120.864 119.480 1.384 RESID 76 (E): C 179.419 179.419 178.421 0.998 RESID 76 (E): CA 57.666 57.666 58.218 -0.552 RESID 76 (E): CB 26.090 26.090 28.163 -2.073 RESID 76 (E): H 8.093 8.093 8.166 -0.073 RESID 77 (A): N 124.313 124.313 121.453 2.860 RESID 77 (A): C 178.886 178.886 179.080 -0.194 RESID 77 (A): CA 54.409 54.409 54.987 -0.578 RESID 77 (A): CB 16.646 16.646 18.073 -1.427 RESID 77 (A): H 8.252 8.252 7.885 0.367 RESID 78 (A): N 119.677 119.677 120.685 -1.008 RESID 78 (A): C 181.363 181.363 179.778 1.585 RESID 78 (A): CA 54.216 54.216 54.696 -0.480 RESID 78 (A): CB 16.780 16.780 18.359 -1.579 RESID 78 (A): H 7.448 7.448 7.690 -0.242 RESID 79 (E): N 121.439 121.439 119.077 2.362 RESID 79 (E): C 178.435 178.435 178.257 0.178 RESID 79 (E): CA 58.108 58.108 59.540 -1.432 RESID 79 (E): CB 28.086 28.086 29.430 -1.345 RESID 79 (E): H 7.703 7.703 7.665 0.038 RESID 80 (W): N 121.542 121.542 121.943 -0.401 RESID 80 (W): C 179.638 179.638 177.765 1.873 RESID 80 (W): CA 61.332 61.332 60.404 0.928 RESID 80 (W): CB 28.839 28.839 29.738 -0.899 RESID 80 (W): H 8.403 8.403 8.698 -0.295 RESID 81 (D): N 120.032 120.032 118.273 1.759 RESID 81 (D): C 178.560 178.560 178.591 -0.031 RESID 81 (D): CA 57.136 57.136 57.214 -0.078 RESID 81 (D): CB 38.998 38.998 39.828 -0.830 RESID 81 (D): H 8.160 8.160 8.149 0.011 RESID 82 (R): N 121.010 121.010 119.102 1.908 RESID 82 (R): C 178.218 178.218 178.296 -0.078 RESID 82 (R): CA 58.773 58.773 58.216 0.557 RESID 82 (R): CB 29.634 29.634 30.274 -0.640 RESID 82 (R): H 7.773 7.773 7.330 0.443 RESID 83 (L): N 117.073 117.073 118.520 -1.447 RESID 83 (L): C 176.303 176.303 176.431 -0.128 RESID 83 (L): CA 54.728 54.728 56.261 -1.533 RESID 83 (L): CB 41.595 41.595 42.848 -1.253 RESID 83 (L): H 7.524 7.524 7.795 -0.271 RESID 84 (H): N 117.332 117.332 116.195 1.137 RESID 84 (H): CA 52.667 52.667 52.676 -0.009 RESID 84 (H): CB 26.492 26.492 28.433 -1.940 RESID 84 (H): H 7.605 7.605 7.882 -0.277 RESID 85 (P): C 177.121 177.121 176.209 0.912 RESID 85 (P): CA 62.693 62.693 62.529 0.164 RESID 85 (P): CB 30.970 30.970 32.230 -1.260 RESID 86 (V): N 121.026 121.026 121.770 -0.744 RESID 86 (V): C 176.285 176.285 176.197 0.088 RESID 86 (V): CA 61.702 61.702 63.462 -1.760 RESID 86 (V): CB 31.980 31.980 31.807 0.173 RESID 86 (V): H 8.128 8.128 8.202 -0.074 RESID 87 (H): N 125.331 125.331 125.715 -0.384 RESID 87 (H): CA 55.413 55.413 55.399 0.014 RESID 87 (H): CB 29.192 29.192 30.818 -1.626 RESID 87 (H): H 8.764 8.764 8.501 0.263 RESID 88 (A): N 127.669 127.669 128.210 -0.541 RESID 88 (A): C 177.486 177.486 177.824 -0.338 RESID 88 (A): CA 51.838 51.838 52.565 -0.727 RESID 88 (A): CB 18.382 18.382 19.426 -1.044 RESID 88 (A): H 8.390 8.390 8.475 -0.085 RESID 89 (G): N 109.329 109.329 108.702 0.627 RESID 89 (G): C 171.236 171.236 173.020 -1.784 RESID 89 (G): CA 43.948 43.948 44.309 -0.361 RESID 89 (G): H 7.941 7.941 8.159 -0.218 RESID 90 (P): C 176.958 176.958 176.111 0.847 RESID 90 (P): CA 62.511 62.511 62.767 -0.256 RESID 90 (P): CB 31.228 31.228 32.435 -1.207 RESID 91 (I): N 122.182 122.182 116.726 5.456 RESID 91 (I): C 175.783 175.783 175.781 0.002 RESID 91 (I): CA 59.715 59.715 59.920 -0.206 RESID 91 (I): CB 37.690 37.690 39.016 -1.326 RESID 91 (I): H 8.241 8.241 7.974 0.267 RESID 92 (A): N 130.752 130.752 129.557 1.195 RESID 92 (A): C 175.049 175.049 177.251 -2.202 RESID 92 (A): CA 50.053 50.053 50.746 -0.693 RESID 92 (A): CB 17.025 17.025 18.313 -1.288 RESID 92 (A): H 8.263 8.263 8.458 -0.195 RESID 93 (P): C 178.175 178.175 177.233 0.942 RESID 93 (P): CA 63.531 63.531 64.588 -1.057 RESID 93 (P): CB 30.598 30.598 31.828 -1.230 RESID 94 (G): N 112.274 112.274 104.407 7.867 RESID 94 (G): C 174.269 174.269 173.656 0.613 RESID 94 (G): CA 44.950 44.950 44.877 0.073 RESID 94 (G): H 8.613 8.613 8.195 0.418 RESID 95 (Q): N 120.049 120.049 118.476 1.573 RESID 95 (Q): C 175.195 175.195 174.754 0.441 RESID 95 (Q): CA 54.181 54.181 54.701 -0.520 RESID 95 (Q): CB 28.964 28.964 31.258 -2.294 RESID 95 (Q): H 7.788 7.788 7.837 -0.049 RESID 96 (M): N 121.542 121.542 120.603 0.939 RESID 96 (M): C 176.075 176.075 175.463 0.612 RESID 96 (M): CA 54.302 54.302 53.741 0.561 RESID 96 (M): CB 33.487 33.487 34.694 -1.207 RESID 96 (M): H 8.414 8.414 8.378 0.036 RESID 97 (R): N 123.895 123.895 125.986 -2.091 RESID 97 (R): C 174.886 174.886 175.532 -0.646 RESID 97 (R): CA 54.851 54.851 56.286 -1.435 RESID 97 (R): CB 29.102 29.102 30.866 -1.764 RESID 97 (R): H 8.668 8.668 8.454 0.214 RESID 98 (E): N 123.454 123.454 122.633 0.821 RESID 98 (E): C 174.698 174.698 175.283 -0.585 RESID 98 (E): CA 53.934 53.934 54.261 -0.327 RESID 98 (E): CB 28.870 28.870 29.917 -1.047 RESID 98 (E): H 8.640 8.640 8.893 -0.253 RESID 99 (P): C 177.310 177.310 176.890 0.420 RESID 99 (P): CA 62.255 62.255 62.020 0.235 RESID 100 (R): N 122.249 122.249 121.166 1.083 RESID 100 (R): C 178.541 178.541 178.471 0.070 RESID 100 (R): CA 52.791 52.791 54.305 -1.514 RESID 100 (R): CB 29.651 29.651 31.437 -1.786 RESID 100 (R): H 9.705 9.705 8.569 1.136 RESID 101 (G): N 117.171 117.171 109.108 8.063 RESID 101 (G): C 176.082 176.082 175.814 0.268 RESID 101 (G): CA 47.978 47.978 47.636 0.342 RESID 101 (G): H 11.576 11.576 9.219 2.357 RESID 102 (S): N 115.107 115.107 115.306 -0.199 RESID 102 (S): C 176.928 176.928 176.277 0.651 RESID 102 (S): CA 60.505 60.505 61.255 -0.750 RESID 102 (S): CB 61.273 61.273 62.237 -0.964 RESID 102 (S): H 9.200 9.200 8.521 0.679 RESID 103 (D): N 123.327 123.327 124.010 -0.683 RESID 103 (D): C 179.792 179.792 178.301 1.491 RESID 103 (D): CA 56.436 56.436 57.104 -0.668 RESID 103 (D): CB 40.660 40.660 40.343 0.317 RESID 103 (D): H 7.313 7.313 7.388 -0.075 RESID 104 (I): N 126.089 126.089 119.337 6.752 RESID 104 (I): C 172.708 172.708 176.412 -3.704 RESID 104 (I): CA 65.268 65.268 64.273 0.994 RESID 104 (I): CB 35.733 35.733 37.360 -1.627 RESID 104 (I): H 7.376 7.376 7.486 -0.110 RESID 105 (A): N 112.574 112.574 118.119 -5.545 RESID 105 (A): C 177.245 177.245 177.614 -0.369 RESID 105 (A): CA 50.158 50.158 51.691 -1.533 RESID 105 (A): CB 17.583 17.583 19.181 -1.598 RESID 105 (A): H 6.905 6.905 7.547 -0.642 RESID 106 (G): N 102.545 102.545 106.703 -4.158 RESID 106 (G): C 173.806 173.806 175.341 -1.535 RESID 106 (G): CA 44.935 44.935 45.861 -0.926 RESID 106 (G): H 6.901 6.901 7.286 -0.385 RESID 107 (T): N 113.545 113.545 115.492 -1.947 RESID 107 (T): C 176.994 176.994 175.470 1.524 RESID 107 (T): CA 63.491 63.491 64.497 -1.006 RESID 107 (T): CB 68.163 68.163 69.097 -0.934 RESID 107 (T): H 8.167 8.167 7.926 0.241 RESID 108 (T): N 106.587 106.587 114.606 -8.019 RESID 108 (T): C 173.286 173.286 173.184 0.102 RESID 108 (T): CA 60.644 60.644 61.977 -1.333 RESID 108 (T): CB 68.841 68.841 69.544 -0.703 RESID 108 (T): H 7.078 7.078 7.602 -0.524 RESID 109 (S): N 112.545 112.545 116.540 -3.995 RESID 109 (S): C 174.072 174.072 173.246 0.826 RESID 109 (S): CA 53.759 53.759 56.805 -3.046 RESID 109 (S): CB 65.925 65.925 65.796 0.129 RESID 109 (S): H 7.063 7.063 7.686 -0.623 RESID 110 (T): N 113.000 113.000 115.641 -2.641 RESID 110 (T): C 175.876 175.876 175.569 0.307 RESID 110 (T): CA 59.109 59.109 61.248 -2.139 RESID 110 (T): CB 70.769 70.769 70.061 0.707 RESID 110 (T): H 8.787 8.787 8.296 0.491 RESID 111 (L): N 122.955 122.955 125.222 -2.267 RESID 111 (L): C 178.190 178.190 178.350 -0.160 RESID 111 (L): CA 57.509 57.509 58.000 -0.491 RESID 111 (L): CB 39.984 39.984 41.842 -1.858 RESID 111 (L): H 8.744 8.744 8.476 0.268 RESID 112 (Q): N 116.038 116.038 118.599 -2.561 RESID 112 (Q): C 179.694 179.694 177.638 2.056 RESID 112 (Q): CA 59.104 59.104 59.688 -0.584 RESID 112 (Q): CB 26.831 26.831 27.969 -1.138 RESID 112 (Q): H 8.087 8.087 8.832 -0.745 RESID 113 (E): N 121.141 121.141 118.134 3.007 RESID 113 (E): C 177.739 177.739 179.095 -1.356 RESID 113 (E): CA 58.363 58.363 59.349 -0.986 RESID 113 (E): CB 28.268 28.268 28.831 -0.563 RESID 113 (E): H 7.597 7.597 8.452 -0.855 RESID 114 (Q): N 118.191 118.191 119.557 -1.366 RESID 114 (Q): C 178.242 178.242 178.773 -0.531 RESID 114 (Q): CA 59.584 59.584 59.369 0.215 RESID 114 (Q): CB 26.944 26.944 28.898 -1.954 RESID 114 (Q): H 7.939 7.939 8.201 -0.262 RESID 115 (I): N 118.450 118.450 120.033 -1.583 RESID 115 (I): C 179.560 179.560 178.151 1.409 RESID 115 (I): CA 65.128 65.128 64.939 0.189 RESID 115 (I): CB 37.374 37.374 37.726 -0.352 RESID 115 (I): H 8.568 8.568 8.627 -0.059 RESID 116 (G): N 111.333 111.333 108.002 3.331 RESID 116 (G): C 176.068 176.068 176.685 -0.617 RESID 116 (G): CA 46.753 46.753 46.910 -0.157 RESID 116 (G): H 8.096 8.096 8.212 -0.116 RESID 117 (W): N 121.898 121.898 122.868 -0.970 RESID 117 (W): C 178.922 178.922 178.291 0.631 RESID 117 (W): CA 61.621 61.621 59.448 2.173 RESID 117 (W): CB 26.857 26.857 29.300 -2.443 RESID 117 (W): H 8.209 8.209 8.034 0.175 RESID 118 (M): N 116.542 116.542 118.048 -1.506 RESID 118 (M): C 177.388 177.388 177.350 0.038 RESID 118 (M): CA 59.236 59.236 58.374 0.862 RESID 118 (M): CB 33.926 33.926 32.291 1.635 RESID 118 (M): H 8.444 8.444 8.370 0.074 RESID 119 (T): N 105.059 105.059 107.492 -2.433 RESID 119 (T): C 173.698 173.698 174.502 -0.804 RESID 119 (T): CA 60.733 60.733 61.554 -0.821 RESID 119 (T): CB 69.513 69.513 69.367 0.146 RESID 119 (T): H 7.846 7.846 7.826 0.020 RESID 120 (H): N 123.771 123.771 122.542 1.229 RESID 120 (H): CA 56.833 56.833 56.416 0.417 RESID 120 (H): CB 28.064 28.064 31.153 -3.089 RESID 120 (H): H 7.164 7.164 7.790 -0.626 RESID 121 (N): N 119.903 119.903 119.396 0.507 RESID 121 (N): C 172.676 172.676 173.384 -0.708 RESID 121 (N): CA 48.856 48.856 50.217 -1.361 RESID 121 (N): CB 39.097 39.097 38.404 0.693 RESID 121 (N): H 7.343 7.343 7.371 -0.028 RESID 123 (P): C 177.534 177.534 176.068 1.466 RESID 123 (P): CA 63.741 63.741 63.314 0.427 RESID 123 (P): CB 31.775 31.775 32.257 -0.482 RESID 124 (I): N 122.849 122.849 121.971 0.878 RESID 124 (I): C 176.283 176.283 174.810 1.473 RESID 124 (I): CA 58.730 58.730 57.195 1.535 RESID 124 (I): CB 37.233 37.233 37.925 -0.692 RESID 124 (I): H 8.169 8.169 8.646 -0.477 RESID 125 (P): C 176.868 176.868 177.389 -0.521 RESID 125 (P): CA 62.385 62.385 62.275 0.110 RESID 125 (P): CB 27.782 27.782 29.645 -1.863 RESID 126 (V): N 116.294 116.294 117.053 -0.759 RESID 126 (V): C 176.590 176.590 177.014 -0.424 RESID 126 (V): CA 65.363 65.363 65.682 -0.319 RESID 126 (V): CB 29.835 29.835 30.810 -0.975 RESID 126 (V): H 8.970 8.970 7.982 0.988 RESID 127 (G): N 106.447 106.447 108.514 -2.067 RESID 127 (G): C 174.703 174.703 175.451 -0.748 RESID 127 (G): CA 46.749 46.749 47.146 -0.397 RESID 127 (G): H 7.652 7.652 8.402 -0.750 RESID 128 (E): N 121.623 121.623 122.041 -0.418 RESID 128 (E): C 179.564 179.564 178.778 0.786 RESID 128 (E): CA 57.803 57.803 58.954 -1.151 RESID 128 (E): CB 28.431 28.431 29.478 -1.047 RESID 128 (E): H 7.487 7.487 7.571 -0.084 RESID 129 (I): N 121.512 121.512 120.086 1.426 RESID 129 (I): C 176.160 176.160 177.313 -1.153 RESID 129 (I): CA 64.812 64.812 64.953 -0.141 RESID 129 (I): CB 37.048 37.048 37.577 -0.529 RESID 129 (I): H 7.989 7.989 7.934 0.055 RESID 130 (Y): N 117.173 117.173 119.451 -2.278 RESID 130 (Y): C 178.253 178.253 177.084 1.169 RESID 130 (Y): CA 55.781 55.781 59.824 -4.043 RESID 130 (Y): CB 35.821 35.821 37.785 -1.964 RESID 130 (Y): H 7.165 7.165 7.628 -0.463 RESID 131 (K): N 116.783 116.783 119.463 -2.680 RESID 131 (K): C 177.704 177.704 178.652 -0.948 RESID 131 (K): CA 59.987 59.987 59.842 0.145 RESID 131 (K): CB 31.065 31.065 32.237 -1.172 RESID 131 (K): H 7.893 7.893 7.788 0.105 RESID 132 (R): N 118.109 118.109 119.922 -1.813 RESID 132 (R): C 179.163 179.163 178.811 0.352 RESID 132 (R): CA 59.443 59.443 59.283 0.160 RESID 132 (R): CB 28.311 28.311 29.652 -1.341 RESID 132 (R): H 7.444 7.444 7.792 -0.348 RESID 133 (W): N 122.208 122.208 118.628 3.580 RESID 133 (W): C 178.412 178.412 178.877 -0.465 RESID 133 (W): CA 57.982 57.982 58.932 -0.950 RESID 133 (W): CB 28.473 28.473 28.483 -0.010 RESID 133 (W): H 7.848 7.848 7.517 0.331 RESID 134 (I): N 119.377 119.377 120.203 -0.826 RESID 134 (I): C 178.229 178.229 178.374 -0.145 RESID 134 (I): CA 64.967 64.967 65.669 -0.702 RESID 134 (I): CB 36.899 36.899 37.648 -0.749 RESID 134 (I): H 8.366 8.366 7.976 0.390 RESID 135 (I): N 121.583 121.583 120.211 1.372 RESID 135 (I): C 178.458 178.458 178.056 0.402 RESID 135 (I): CA 65.759 65.759 65.547 0.212 RESID 135 (I): CB 36.560 36.560 37.660 -1.100 RESID 135 (I): H 8.721 8.721 8.105 0.616 RESID 136 (L): N 122.910 122.910 120.263 2.647 RESID 136 (L): C 180.667 180.667 179.235 1.432 RESID 136 (L): CA 58.390 58.390 58.889 -0.499 RESID 136 (L): CB 40.278 40.278 41.234 -0.956 RESID 136 (L): H 8.195 8.195 8.254 -0.059 RESID 137 (G): N 108.295 108.295 106.885 1.410 RESID 137 (G): C 175.559 175.559 176.185 -0.626 RESID 137 (G): CA 47.061 47.061 47.094 -0.033 RESID 137 (G): H 8.105 8.105 7.981 0.124 RESID 138 (L): N 123.082 123.082 122.312 0.770 RESID 138 (L): C 178.850 178.850 178.571 0.279 RESID 138 (L): CA 57.568 57.568 57.801 -0.233 RESID 138 (L): CB 40.986 40.986 41.487 -0.501 RESID 138 (L): H 9.333 9.333 8.259 1.074 RESID 139 (N): N 117.938 117.938 117.792 0.146 RESID 139 (N): C 177.742 177.742 177.517 0.225 RESID 139 (N): CA 56.583 56.583 56.778 -0.195 RESID 139 (N): CB 38.574 38.574 38.570 0.004 RESID 139 (N): H 8.607 8.607 8.320 0.287 RESID 140 (K): N 119.634 119.634 120.736 -1.102 RESID 140 (K): C 178.941 178.941 179.054 -0.113 RESID 140 (K): CA 59.532 59.532 58.491 1.041 RESID 140 (K): CB 31.590 31.590 32.113 -0.523 RESID 140 (K): H 7.489 7.489 7.549 -0.060 RESID 141 (I): N 120.495 120.495 119.841 0.654 RESID 141 (I): C 178.242 178.242 177.531 0.711 RESID 141 (I): CA 64.715 64.715 65.417 -0.702 RESID 141 (I): CB 37.361 37.361 38.107 -0.746 RESID 141 (I): H 7.820 7.820 7.771 0.049 RESID 142 (V): N 118.963 118.963 117.207 1.756 RESID 142 (V): C 178.837 178.837 176.837 2.000 RESID 142 (V): CA 65.102 65.102 65.224 -0.122 RESID 142 (V): CB 30.802 30.802 31.630 -0.828 RESID 142 (V): H 8.420 8.420 8.063 0.357 RESID 143 (R): N 118.110 118.110 118.909 -0.799 RESID 143 (R): C 177.905 177.905 178.228 -0.323 RESID 143 (R): CA 58.020 58.020 58.544 -0.524 RESID 143 (R): CB 29.103 29.103 30.342 -1.239 RESID 143 (R): H 7.513 7.513 7.909 -0.396 RESID 144 (M): N 118.063 118.063 116.311 1.752 RESID 144 (M): CA 57.002 57.002 55.975 1.027 RESID 144 (M): CB 31.937 31.937 32.707 -0.770 RESID 144 (M): H 7.708 7.708 7.746 -0.038 RESID 150 (I): C 175.950 175.950 176.979 -1.029 RESID 150 (I): CA 54.937 54.937 62.312 -7.375 RESID 151 (L): N 121.739 121.739 122.624 -0.885 RESID 151 (L): C 179.081 179.081 177.291 1.790 RESID 151 (L): CA 57.887 57.887 57.431 0.456 RESID 151 (L): CB 40.276 40.276 41.849 -1.573 RESID 151 (L): H 8.088 8.088 8.147 -0.059 RESID 152 (D): N 116.919 116.919 115.896 1.023 RESID 152 (D): CA 54.733 54.733 53.258 1.475 RESID 152 (D): CB 37.577 37.577 41.025 -3.448 RESID 152 (D): H 8.280 8.280 8.218 0.062 RESID 154 (R): C 175.767 175.767 175.012 0.755 RESID 154 (R): CA 53.765 53.765 54.041 -0.276 RESID 154 (R): CB 31.828 31.828 32.499 -0.671 RESID 155 (Q): N 127.597 127.597 124.048 3.549 RESID 155 (Q): C 177.138 177.138 175.596 1.542 RESID 155 (Q): CA 55.402 55.402 55.849 -0.447 RESID 155 (Q): CB 26.369 26.369 29.506 -3.138 RESID 155 (Q): H 7.702 7.702 7.675 0.027 RESID 156 (G): N 116.971 116.971 112.673 4.298 RESID 156 (G): C 173.487 173.487 175.019 -1.532 RESID 156 (G): CA 44.620 44.620 43.032 1.588 RESID 156 (G): H 9.766 9.766 8.492 1.274 RESID 157 (P): C 177.024 177.024 177.309 -0.285 RESID 157 (P): CA 65.236 65.236 64.706 0.530 RESID 158 (K): N 115.398 115.398 115.871 -0.473 RESID 158 (K): C 175.647 175.647 175.813 -0.166 RESID 158 (K): CA 53.552 53.552 55.336 -1.784 RESID 158 (K): CB 31.288 31.288 33.180 -1.892 RESID 158 (K): H 8.449 8.449 7.952 0.497 RESID 159 (E): N 126.015 126.015 121.641 4.374 RESID 159 (E): C 174.613 174.613 174.787 -0.174 RESID 159 (E): CA 53.094 53.094 53.522 -0.428 RESID 159 (E): CB 30.960 30.960 29.318 1.642 RESID 159 (E): H 6.965 6.965 7.572 -0.607 RESID 160 (P): C 177.549 177.549 177.274 0.275 RESID 160 (P): CA 62.981 62.981 63.197 -0.216 RESID 160 (P): CB 31.569 31.569 32.193 -0.624 RESID 161 (F): N 128.330 128.330 125.728 2.602 RESID 161 (F): C 176.802 176.802 177.086 -0.284 RESID 161 (F): CA 62.509 62.509 62.319 0.190 RESID 161 (F): CB 38.425 38.425 39.787 -1.362 RESID 161 (F): H 9.365 9.365 9.141 0.224 RESID 162 (R): N 115.935 115.935 119.021 -3.086 RESID 162 (R): C 177.306 177.306 177.843 -0.537 RESID 162 (R): CA 59.309 59.309 59.478 -0.169 RESID 162 (R): CB 28.973 28.973 29.526 -0.553 RESID 162 (R): H 8.955 8.955 8.507 0.448 RESID 163 (D): N 119.341 119.341 119.534 -0.193 RESID 163 (D): C 178.200 178.200 178.194 0.006 RESID 163 (D): CA 56.673 56.673 57.047 -0.374 RESID 163 (D): CB 39.404 39.404 40.480 -1.076 RESID 163 (D): H 6.915 6.915 7.716 -0.801 RESID 164 (Y): N 124.517 124.517 121.968 2.549 RESID 164 (Y): C 176.010 176.010 176.901 -0.891 RESID 164 (Y): CA 59.022 59.022 61.103 -2.081 RESID 164 (Y): CB 37.334 37.334 38.199 -0.865 RESID 164 (Y): H 7.449 7.449 7.625 -0.176 RESID 165 (V): N 120.308 120.308 118.749 1.559 RESID 165 (V): C 177.809 177.809 178.062 -0.253 RESID 165 (V): CA 66.119 66.119 66.888 -0.769 RESID 165 (V): CB 30.516 30.516 30.402 0.114 RESID 165 (V): H 8.233 8.233 7.947 0.286 RESID 166 (D): N 118.556 118.556 119.504 -0.948 RESID 166 (D): C 178.967 178.967 178.504 0.463 RESID 166 (D): CA 57.397 57.397 57.535 -0.138 RESID 166 (D): CB 40.402 40.402 40.692 -0.290 RESID 166 (D): H 7.477 7.477 7.759 -0.282 RESID 167 (R): N 119.305 119.305 119.615 -0.310 RESID 167 (R): C 179.130 179.130 178.516 0.614 RESID 167 (R): CA 59.632 59.632 59.376 0.256 RESID 167 (R): CB 29.301 29.301 30.172 -0.871 RESID 167 (R): H 7.763 7.763 7.777 -0.014 RESID 168 (F): N 124.615 124.615 120.943 3.672 RESID 168 (F): CA 61.879 61.879 61.711 0.169 RESID 168 (F): H 8.964 8.964 8.570 0.394 RESID 193 (N): C 175.073 175.073 173.937 1.136 RESID 193 (N): CA 52.412 52.412 53.056 -0.644 RESID 193 (N): CB 37.527 37.527 39.993 -2.466 RESID 194 (A): N 124.930 124.930 122.398 2.532 RESID 194 (A): C 175.707 175.707 176.851 -1.144 RESID 194 (A): CA 51.299 51.299 51.723 -0.424 RESID 194 (A): CB 17.885 17.885 19.947 -2.062 RESID 194 (A): H 7.170 7.170 7.638 -0.468 RESID 195 (N): N 119.594 119.594 119.278 0.316 RESID 195 (N): C 172.979 172.979 175.026 -2.047 RESID 195 (N): CA 50.967 50.967 51.876 -0.909 RESID 195 (N): CB 34.808 34.808 36.896 -2.088 RESID 195 (N): H 8.983 8.983 8.173 0.810 RESID 196 (P): C 178.957 178.957 178.070 0.887 RESID 196 (P): CA 66.313 66.313 66.248 0.065 RESID 196 (P): CB 31.188 31.188 31.770 -0.582 RESID 197 (D): N 115.874 115.874 116.835 -0.961 RESID 197 (D): C 179.114 179.114 178.408 0.706 RESID 197 (D): CA 56.882 56.882 56.794 0.088 RESID 197 (D): CB 40.320 40.320 40.354 -0.034 RESID 197 (D): H 7.625 7.625 8.590 -0.965 RESID 198 (C): N 116.924 116.924 120.081 -3.157 RESID 198 (C): C 176.465 176.465 175.990 0.475 RESID 198 (C): CA 63.169 63.169 60.869 2.300 RESID 198 (C): CB 27.167 27.167 27.579 -0.412 RESID 198 (C): H 8.464 8.464 9.168 -0.704 RESID 199 (K): N 122.133 122.133 120.911 1.222 RESID 199 (K): C 178.115 178.115 178.626 -0.511 RESID 199 (K): CA 60.964 60.964 60.193 0.771 RESID 199 (K): CB 31.361 31.361 32.218 -0.857 RESID 199 (K): H 9.412 9.412 8.495 0.917 RESID 200 (T): N 113.262 113.262 115.089 -1.827 RESID 200 (T): C 176.415 176.415 176.444 -0.029 RESID 200 (T): CA 66.219 66.219 66.415 -0.196 RESID 200 (T): CB 68.297 68.297 68.579 -0.282 RESID 200 (T): H 7.494 7.494 7.598 -0.104 RESID 201 (I): N 122.732 122.732 120.522 2.210 RESID 201 (I): C 178.415 178.415 178.520 -0.105 RESID 201 (I): CA 63.967 63.967 62.787 1.180 RESID 201 (I): CB 37.242 37.242 37.091 0.151 RESID 201 (I): H 6.728 6.728 7.140 -0.412 RESID 202 (L): N 119.251 119.251 120.797 -1.546 RESID 202 (L): C 180.658 180.658 179.231 1.427 RESID 202 (L): CA 57.064 57.064 57.874 -0.810 RESID 202 (L): CB 40.987 40.987 41.325 -0.338 RESID 202 (L): H 8.385 8.385 8.557 -0.172 RESID 203 (K): N 119.240 119.240 118.255 0.985 RESID 203 (K): C 178.347 178.347 177.108 1.239 RESID 203 (K): CA 58.297 58.297 57.875 0.422 RESID 203 (K): CB 30.704 30.704 32.598 -1.894 RESID 203 (K): H 8.395 8.395 8.438 -0.043 RESID 204 (A): N 120.584 120.584 120.984 -0.400 RESID 204 (A): C 178.811 178.811 177.621 1.190 RESID 204 (A): CA 52.939 52.939 51.788 1.151 RESID 204 (A): CB 17.462 17.462 19.334 -1.872 RESID 204 (A): H 7.115 7.115 7.412 -0.297 RESID 205 (L): N 118.684 118.684 120.436 -1.752 RESID 205 (L): C 178.468 178.468 177.433 1.035 RESID 205 (L): CA 55.890 55.890 54.343 1.547 RESID 205 (L): CB 41.404 41.404 42.406 -1.002 RESID 205 (L): H 7.352 7.352 7.239 0.113 RESID 206 (G): N 104.984 104.984 107.521 -2.537 RESID 206 (G): C 171.732 171.732 174.597 -2.865 RESID 206 (G): CA 43.912 43.912 44.353 -0.441 RESID 206 (G): H 7.381 7.381 8.364 -0.983 RESID 207 (P): C 178.227 178.227 177.648 0.579 RESID 207 (P): CA 63.017 63.017 63.805 -0.788 RESID 207 (P): CB 30.945 30.945 32.035 -1.090 RESID 208 (G): N 110.320 110.320 106.551 3.769 RESID 208 (G): C 174.622 174.622 173.556 1.066 RESID 208 (G): CA 44.911 44.911 44.453 0.458 RESID 208 (G): H 8.686 8.686 8.293 0.393 RESID 209 (A): N 123.707 123.707 124.509 -0.802 RESID 209 (A): C 177.737 177.737 177.214 0.523 RESID 209 (A): CA 52.003 52.003 52.397 -0.394 RESID 209 (A): CB 18.744 18.744 19.279 -0.535 RESID 209 (A): H 7.150 7.150 7.805 -0.655 RESID 210 (T): N 113.619 113.619 114.669 -1.050 RESID 210 (T): C 175.876 175.876 175.804 0.072 RESID 210 (T): CA 60.024 60.024 61.277 -1.253 RESID 210 (T): CB 70.901 70.901 70.117 0.784 RESID 210 (T): H 8.527 8.527 7.838 0.689 RESID 211 (L): N 122.955 122.955 124.871 -1.916 RESID 211 (L): C 179.156 179.156 178.542 0.614 RESID 211 (L): CA 57.708 57.708 58.167 -0.459 RESID 211 (L): CB 40.105 40.105 41.778 -1.673 RESID 211 (L): H 8.744 8.744 8.673 0.071 RESID 212 (E): N 117.895 117.895 118.181 -0.286 RESID 212 (E): C 179.562 179.562 178.794 0.768 RESID 212 (E): CA 59.890 59.890 60.018 -0.128 RESID 212 (E): CB 28.175 28.175 29.140 -0.966 RESID 212 (E): H 8.475 8.475 8.734 -0.259 RESID 213 (E): N 120.952 120.952 119.398 1.554 RESID 213 (E): C 180.145 180.145 179.069 1.076 RESID 213 (E): CA 58.972 58.972 58.910 0.062 RESID 213 (E): CB 28.702 28.702 29.143 -0.441 RESID 213 (E): H 7.697 7.697 7.563 0.134 RESID 214 (M): N 120.336 120.336 119.644 0.692 RESID 214 (M): C 177.479 177.479 178.412 -0.933 RESID 214 (M): CA 59.799 59.799 59.906 -0.107 RESID 214 (M): CB 32.189 32.189 32.583 -0.394 RESID 214 (M): H 8.425 8.425 8.418 0.007 RESID 215 (M): N 117.288 117.288 119.328 -2.040 RESID 215 (M): C 179.727 179.727 178.158 1.569 RESID 215 (M): CA 58.940 58.940 58.483 0.458 RESID 215 (M): CB 31.779 31.779 32.071 -0.292 RESID 215 (M): H 8.724 8.724 8.390 0.334 RESID 216 (T): N 117.071 117.071 115.093 1.978 RESID 216 (T): C 176.723 176.723 177.221 -0.498 RESID 216 (T): CA 66.075 66.075 66.712 -0.637 RESID 216 (T): CB 68.086 68.086 68.656 -0.570 RESID 216 (T): H 8.249 8.249 7.999 0.250 RESID 217 (A): N 123.326 123.326 124.734 -1.408 RESID 217 (A): C 179.598 179.598 178.647 0.951 RESID 217 (A): CA 54.428 54.428 54.435 -0.007 RESID 217 (A): CB 18.026 18.026 18.565 -0.539 RESID 217 (A): H 7.888 7.888 8.232 -0.344 RESID 218 (C): N 111.345 111.345 116.298 -4.953 RESID 218 (C): C 175.569 175.569 173.911 1.658 RESID 218 (C): CA 59.945 59.945 58.431 1.514 RESID 218 (C): CB 27.627 27.627 27.914 -0.287 RESID 218 (C): H 7.323 7.323 7.683 -0.360 RESID 219 (Q): N 122.489 122.489 121.525 0.964 RESID 219 (Q): C 176.515 176.515 176.353 0.162 RESID 219 (Q): CA 57.867 57.867 57.293 0.574 RESID 219 (Q): CB 27.685 27.685 28.927 -1.242 RESID 219 (Q): H 7.449 7.449 7.384 0.065 RESID 220 (G): N 109.961 109.961 114.073 -4.112 RESID 220 (G): C 174.537 174.537 174.132 0.405 RESID 220 (G): CA 44.908 44.908 45.522 -0.614 RESID 220 (G): H 8.537 8.537 8.748 -0.211 N HA C CA CB H RESID 3 (V): -0.610 ----- -0.314 -0.656 -1.967 -0.187 RESID 4 (Q): -0.567 ----- 1.527 0.412 -0.501 -0.200 RESID 5 (N): 3.352 ----- -0.064 -2.447 -1.029 -0.100 RESID 6 (L): -3.476 ----- 0.652 -0.208 -0.549 -0.473 RESID 7 (Q): -2.112 ----- -0.201 -0.063 -0.819 -0.268 RESID 8 (G): 0.658 ----- 0.493 -0.044 ----- 0.430 RESID 9 (Q): 0.603 ----- -0.240 -1.669 -0.843 -0.158 RESID 10 (M): -3.192 ----- -0.361 -0.606 -1.228 -0.243 RESID 11 (V): 1.303 ----- -0.194 0.366 -1.243 0.095 RESID 12 (H): -0.530 ----- ----- 1.138 0.609 0.146 RESID 13 (Q): -0.484 ----- -0.162 -0.201 0.726 0.106 RESID 14 (A): -0.410 ----- 0.278 -0.375 -1.533 0.136 RESID 15 (I): -0.583 ----- -2.148 0.298 0.320 -0.382 RESID 16 (S): 1.176 ----- -0.040 -1.219 -1.272 0.160 RESID 17 (P): ----- ----- 0.590 -0.272 -0.704 ----- RESID 18 (R): -0.303 ----- 1.052 -0.607 -0.609 0.167 RESID 19 (T): 4.237 ----- -0.626 -0.014 -0.302 0.238 RESID 20 (L): -1.111 ----- -0.939 -0.342 -1.185 -0.570 RESID 21 (N): -1.109 ----- 0.098 -0.383 -0.596 0.221 RESID 22 (A): -0.890 ----- ----- -0.706 -0.737 -0.275 RESID 23 (W): ----- ----- -2.045 -2.100 ----- ----- RESID 24 (V): 3.055 ----- 0.610 1.051 0.077 0.041 RESID 25 (K): -3.699 ----- -0.176 -1.116 -1.719 0.137 RESID 26 (V): ----- ----- -0.515 -1.072 ----- ----- RESID 27 (V): 1.606 ----- 1.309 -0.770 ----- -0.108 RESID 28 (E): 0.629 ----- -0.795 -0.563 -0.614 0.566 RESID 29 (E): -2.039 ----- -0.221 -0.039 -0.297 -0.043 RESID 30 (K): -3.686 ----- 0.783 1.113 1.229 0.030 RESID 31 (A): 0.168 ----- -2.737 -1.836 -2.010 0.470 RESID 32 (F): -2.825 ----- 0.199 2.053 -1.461 -1.047 RESID 33 (S): -2.609 ----- -1.278 0.703 -0.400 -0.484 RESID 34 (P): ----- ----- 0.178 0.456 -0.839 ----- RESID 35 (E): 0.474 ----- -1.141 -0.671 0.271 -0.237 RESID 36 (V): -2.500 ----- -1.157 -1.496 -0.402 0.172 RESID 37 (I): -0.920 ----- 0.420 0.026 -1.380 -0.073 RESID 38 (P): ----- ----- 1.164 -0.979 -1.954 ----- RESID 39 (M): -0.695 ----- -0.960 0.067 -0.621 -0.547 RESID 40 (F): 0.266 ----- 1.810 -0.108 -1.187 -0.087 RESID 41 (S): -0.815 ----- -1.154 1.004 ----- 0.266 RESID 42 (A): -3.259 ----- 0.588 -0.465 -1.135 0.055 RESID 43 (L): ----- ----- -1.610 -1.135 ----- ----- RESID 44 (S): -2.099 ----- 0.570 0.272 0.512 -0.450 RESID 45 (E): 2.291 ----- 0.442 0.371 -1.187 -0.179 RESID 46 (G): 3.601 ----- 0.557 0.169 ----- 0.646 RESID 47 (A): -4.335 ----- 1.205 0.697 -0.057 -0.030 RESID 48 (T): -6.399 ----- 0.104 -0.165 0.241 0.606 RESID 49 (P): ----- ----- -1.547 0.488 -1.826 ----- RESID 50 (Q): -0.821 ----- 1.103 0.739 0.090 0.330 RESID 51 (D): 0.262 ----- -0.854 -0.056 0.193 0.266 RESID 52 (L): 0.174 ----- -0.173 -0.375 -2.404 -0.322 RESID 53 (N): 0.978 ----- 0.244 0.027 -1.295 0.226 RESID 54 (T): 1.722 ----- 0.411 0.063 -1.062 0.304 RESID 55 (M): 0.363 ----- -0.348 1.960 0.289 -0.127 RESID 56 (L): 0.384 ----- -0.388 -0.003 -1.060 0.325 RESID 57 (N): -2.014 ----- -0.820 -1.397 -0.789 -0.252 RESID 58 (T): -3.764 ----- -0.848 -1.733 -0.124 -0.302 RESID 59 (V): 4.813 ----- -0.318 2.303 -1.224 -0.243 RESID 60 (G): 2.623 ----- -0.816 -2.362 ----- 0.654 RESID 61 (G): 1.049 ----- -1.405 -0.973 ----- -0.062 RESID 62 (H): -3.857 ----- ----- -0.358 0.418 0.610 RESID 63 (Q): -4.101 ----- 1.624 0.858 -1.087 0.332 RESID 64 (A): -0.961 ----- 1.576 0.049 -1.101 0.150 RESID 65 (A): 2.020 ----- -0.083 -0.493 -1.077 -0.170 RESID 66 (M): -2.005 ----- 0.631 -0.915 -1.542 -0.234 RESID 67 (Q): 0.666 ----- 0.172 -0.397 -1.252 -0.024 RESID 68 (M): 0.641 ----- 0.867 0.869 -0.040 -0.138 RESID 69 (L): 1.512 ----- -0.272 -0.042 -1.006 -0.096 RESID 70 (K): -0.147 ----- 0.281 -0.799 -1.495 0.004 RESID 71 (E): 1.647 ----- 0.342 -0.371 -0.993 0.175 RESID 72 (T): 3.162 ----- -0.548 0.609 -0.586 0.032 RESID 73 (I): -0.013 ----- -1.152 0.111 -0.751 -0.282 RESID 74 (N): -1.099 ----- 0.551 -0.564 -0.639 -0.442 RESID 75 (E): 2.067 ----- 0.600 -0.090 -0.853 -0.020 RESID 76 (E): 1.384 ----- 0.998 -0.552 -2.073 -0.073 RESID 77 (A): 2.860 ----- -0.194 -0.578 -1.427 0.367 RESID 78 (A): -1.008 ----- 1.585 -0.480 -1.579 -0.242 RESID 79 (E): 2.362 ----- 0.178 -1.432 -1.345 0.038 RESID 80 (W): -0.401 ----- 1.873 0.928 -0.899 -0.295 RESID 81 (D): 1.759 ----- -0.031 -0.078 -0.830 0.011 RESID 82 (R): 1.908 ----- -0.078 0.557 -0.640 0.443 RESID 83 (L): -1.447 ----- -0.128 -1.533 -1.253 -0.271 RESID 84 (H): 1.137 ----- ----- -0.009 -1.940 -0.277 RESID 85 (P): ----- ----- 0.912 0.164 -1.260 ----- RESID 86 (V): -0.744 ----- 0.088 -1.760 0.173 -0.074 RESID 87 (H): -0.384 ----- ----- 0.014 -1.626 0.263 RESID 88 (A): -0.541 ----- -0.338 -0.727 -1.044 -0.085 RESID 89 (G): 0.627 ----- -1.784 -0.361 ----- -0.218 RESID 90 (P): ----- ----- 0.847 -0.256 -1.207 ----- RESID 91 (I): 5.456 ----- 0.002 -0.206 -1.326 0.267 RESID 92 (A): 1.195 ----- -2.202 -0.693 -1.288 -0.195 RESID 93 (P): ----- ----- 0.942 -1.057 -1.230 ----- RESID 94 (G): 7.867 ----- 0.613 0.073 ----- 0.418 RESID 95 (Q): 1.573 ----- 0.441 -0.520 -2.294 -0.049 RESID 96 (M): 0.939 ----- 0.612 0.561 -1.207 0.036 RESID 97 (R): -2.091 ----- -0.646 -1.435 -1.764 0.214 RESID 98 (E): 0.821 ----- -0.585 -0.327 -1.047 -0.253 RESID 99 (P): ----- ----- 0.420 0.235 ----- ----- RESID 100 (R): 1.083 ----- 0.070 -1.514 -1.786 1.136 RESID 101 (G): 8.063 ----- 0.268 0.342 ----- 2.357 RESID 102 (S): -0.199 ----- 0.651 -0.750 -0.964 0.679 RESID 103 (D): -0.683 ----- 1.491 -0.668 0.317 -0.075 RESID 104 (I): 6.752 ----- -3.704 0.994 -1.627 -0.110 RESID 105 (A): -5.545 ----- -0.369 -1.533 -1.598 -0.642 RESID 106 (G): -4.158 ----- -1.535 -0.926 ----- -0.385 RESID 107 (T): -1.947 ----- 1.524 -1.006 -0.934 0.241 RESID 108 (T): -8.019 ----- 0.102 -1.333 -0.703 -0.524 RESID 109 (S): -3.995 ----- 0.826 -3.046 0.129 -0.623 RESID 110 (T): -2.641 ----- 0.307 -2.139 0.707 0.491 RESID 111 (L): -2.267 ----- -0.160 -0.491 -1.858 0.268 RESID 112 (Q): -2.561 ----- 2.056 -0.584 -1.138 -0.745 RESID 113 (E): 3.007 ----- -1.356 -0.986 -0.563 -0.855 RESID 114 (Q): -1.366 ----- -0.531 0.215 -1.954 -0.262 RESID 115 (I): -1.583 ----- 1.409 0.189 -0.352 -0.059 RESID 116 (G): 3.331 ----- -0.617 -0.157 ----- -0.116 RESID 117 (W): -0.970 ----- 0.631 2.173 -2.443 0.175 RESID 118 (M): -1.506 ----- 0.038 0.862 1.635 0.074 RESID 119 (T): -2.433 ----- -0.804 -0.821 0.146 0.020 RESID 120 (H): 1.229 ----- ----- 0.417 -3.089 -0.626 RESID 121 (N): 0.507 ----- -0.708 -1.361 0.693 -0.028 RESID 123 (P): ----- ----- 1.466 0.427 -0.482 ----- RESID 124 (I): 0.878 ----- 1.473 1.535 -0.692 -0.477 RESID 125 (P): ----- ----- -0.521 0.110 -1.863 ----- RESID 126 (V): -0.759 ----- -0.424 -0.319 -0.975 0.988 RESID 127 (G): -2.067 ----- -0.748 -0.397 ----- -0.750 RESID 128 (E): -0.418 ----- 0.786 -1.151 -1.047 -0.084 RESID 129 (I): 1.426 ----- -1.153 -0.141 -0.529 0.055 RESID 130 (Y): -2.278 ----- 1.169 -4.043 -1.964 -0.463 RESID 131 (K): -2.680 ----- -0.948 0.145 -1.172 0.105 RESID 132 (R): -1.813 ----- 0.352 0.160 -1.341 -0.348 RESID 133 (W): 3.580 ----- -0.465 -0.950 -0.010 0.331 RESID 134 (I): -0.826 ----- -0.145 -0.702 -0.749 0.390 RESID 135 (I): 1.372 ----- 0.402 0.212 -1.100 0.616 RESID 136 (L): 2.647 ----- 1.432 -0.499 -0.956 -0.059 RESID 137 (G): 1.410 ----- -0.626 -0.033 ----- 0.124 RESID 138 (L): 0.770 ----- 0.279 -0.233 -0.501 1.074 RESID 139 (N): 0.146 ----- 0.225 -0.195 0.004 0.287 RESID 140 (K): -1.102 ----- -0.113 1.041 -0.523 -0.060 RESID 141 (I): 0.654 ----- 0.711 -0.702 -0.746 0.049 RESID 142 (V): 1.756 ----- 2.000 -0.122 -0.828 0.357 RESID 143 (R): -0.799 ----- -0.323 -0.524 -1.239 -0.396 RESID 144 (M): 1.752 ----- ----- 1.027 -0.770 -0.038 RESID 150 (I): ----- ----- -1.029 -7.375 ----- ----- RESID 151 (L): -0.885 ----- 1.790 0.456 -1.573 -0.059 RESID 152 (D): 1.023 ----- ----- 1.475 -3.448 0.062 RESID 154 (R): ----- ----- 0.755 -0.276 -0.671 ----- RESID 155 (Q): 3.549 ----- 1.542 -0.447 -3.138 0.027 RESID 156 (G): 4.298 ----- -1.532 1.588 ----- 1.274 RESID 157 (P): ----- ----- -0.285 0.530 ----- ----- RESID 158 (K): -0.473 ----- -0.166 -1.784 -1.892 0.497 RESID 159 (E): 4.374 ----- -0.174 -0.428 1.642 -0.607 RESID 160 (P): ----- ----- 0.275 -0.216 -0.624 ----- RESID 161 (F): 2.602 ----- -0.284 0.190 -1.362 0.224 RESID 162 (R): -3.086 ----- -0.537 -0.169 -0.553 0.448 RESID 163 (D): -0.193 ----- 0.006 -0.374 -1.076 -0.801 RESID 164 (Y): 2.549 ----- -0.891 -2.081 -0.865 -0.176 RESID 165 (V): 1.559 ----- -0.253 -0.769 0.114 0.286 RESID 166 (D): -0.948 ----- 0.463 -0.138 -0.290 -0.282 RESID 167 (R): -0.310 ----- 0.614 0.256 -0.871 -0.014 RESID 168 (F): 3.672 ----- ----- 0.169 ----- 0.394 RESID 193 (N): ----- ----- 1.136 -0.644 -2.466 ----- RESID 194 (A): 2.532 ----- -1.144 -0.424 -2.062 -0.468 RESID 195 (N): 0.316 ----- -2.047 -0.909 -2.088 0.810 RESID 196 (P): ----- ----- 0.887 0.065 -0.582 ----- RESID 197 (D): -0.961 ----- 0.706 0.088 -0.034 -0.965 RESID 198 (C): -3.157 ----- 0.475 2.300 -0.412 -0.704 RESID 199 (K): 1.222 ----- -0.511 0.771 -0.857 0.917 RESID 200 (T): -1.827 ----- -0.029 -0.196 -0.282 -0.104 RESID 201 (I): 2.210 ----- -0.105 1.180 0.151 -0.412 RESID 202 (L): -1.546 ----- 1.427 -0.810 -0.338 -0.172 RESID 203 (K): 0.985 ----- 1.239 0.422 -1.894 -0.043 RESID 204 (A): -0.400 ----- 1.190 1.151 -1.872 -0.297 RESID 205 (L): -1.752 ----- 1.035 1.547 -1.002 0.113 RESID 206 (G): -2.537 ----- -2.865 -0.441 ----- -0.983 RESID 207 (P): ----- ----- 0.579 -0.788 -1.090 ----- RESID 208 (G): 3.769 ----- 1.066 0.458 ----- 0.393 RESID 209 (A): -0.802 ----- 0.523 -0.394 -0.535 -0.655 RESID 210 (T): -1.050 ----- 0.072 -1.253 0.784 0.689 RESID 211 (L): -1.916 ----- 0.614 -0.459 -1.673 0.071 RESID 212 (E): -0.286 ----- 0.768 -0.128 -0.966 -0.259 RESID 213 (E): 1.554 ----- 1.076 0.062 -0.441 0.134 RESID 214 (M): 0.692 ----- -0.933 -0.107 -0.394 0.007 RESID 215 (M): -2.040 ----- 1.569 0.458 -0.292 0.334 RESID 216 (T): 1.978 ----- -0.498 -0.637 -0.570 0.250 RESID 217 (A): -1.408 ----- 0.951 -0.007 -0.539 -0.344 RESID 218 (C): -4.953 ----- 1.658 1.514 -0.287 -0.360 RESID 219 (Q): 0.964 ----- 0.162 0.574 -1.242 0.065 RESID 220 (G): -4.112 ----- 0.405 -0.614 ----- -0.211 DATA CS_STAT_INFO N RMS: 2.510 ppm Count: 168 Average Difference: 0.008 +/- 2.517 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.991 ppm Count: 179 Average Difference: -0.070 +/- 0.992 ppm DATA CS_STAT_INFO CA RMS: 1.101 ppm Count: 188 Average Difference: 0.257 +/- 1.073 ppm DATA CS_STAT_INFO CB RMS: 1.252 ppm Count: 164 Average Difference: 0.899 +/- 0.874 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 168 Average Difference: -0.007 +/- 0.446 ppm ############################################################################ For conformer 99: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 118.204 3.593 RESID 2 (I): C 175.076 175.076 174.991 0.085 RESID 2 (I): CA 60.065 60.065 59.883 0.182 RESID 2 (I): CB 36.922 36.922 41.337 -4.415 RESID 2 (I): H 8.833 8.833 8.029 0.804 RESID 3 (V): N 123.386 123.386 120.378 3.008 RESID 3 (V): C 173.600 173.600 173.854 -0.254 RESID 3 (V): CA 58.889 58.889 60.099 -1.210 RESID 3 (V): CB 34.329 34.329 35.655 -1.326 RESID 3 (V): H 8.866 8.866 8.917 -0.051 RESID 4 (Q): N 122.509 122.509 122.481 0.028 RESID 4 (Q): C 176.878 176.878 175.775 1.103 RESID 4 (Q): CA 54.598 54.598 54.655 -0.057 RESID 4 (Q): CB 29.830 29.830 30.830 -1.000 RESID 4 (Q): H 8.295 8.295 8.518 -0.223 RESID 5 (N): N 124.919 124.919 123.139 1.780 RESID 5 (N): C 177.265 177.265 177.423 -0.158 RESID 5 (N): CA 50.735 50.735 53.603 -2.868 RESID 5 (N): CB 38.044 38.044 39.470 -1.426 RESID 5 (N): H 8.826 8.826 8.762 0.064 RESID 6 (L): N 119.054 119.054 124.222 -5.168 RESID 6 (L): C 178.117 178.117 177.023 1.094 RESID 6 (L): CA 57.091 57.091 57.344 -0.253 RESID 6 (L): CB 40.486 40.486 42.096 -1.611 RESID 6 (L): H 8.122 8.122 8.653 -0.531 RESID 7 (Q): N 116.418 116.418 118.039 -1.621 RESID 7 (Q): C 176.219 176.219 176.182 0.037 RESID 7 (Q): CA 55.744 55.744 55.428 0.316 RESID 7 (Q): CB 27.704 27.704 28.550 -0.846 RESID 7 (Q): H 7.508 7.508 8.034 -0.526 RESID 8 (G): N 108.195 108.195 106.322 1.873 RESID 8 (G): C 174.173 174.173 173.877 0.296 RESID 8 (G): CA 44.989 44.989 45.039 -0.050 RESID 8 (G): H 8.030 8.030 7.533 0.497 RESID 9 (Q): N 120.479 120.479 119.337 1.142 RESID 9 (Q): C 175.131 175.131 175.512 -0.381 RESID 9 (Q): CA 53.889 53.889 55.065 -1.176 RESID 9 (Q): CB 28.735 28.735 29.376 -0.641 RESID 9 (Q): H 7.856 7.856 8.026 -0.170 RESID 10 (M): N 121.290 121.290 122.522 -1.232 RESID 10 (M): C 175.928 175.928 176.581 -0.653 RESID 10 (M): CA 53.759 53.759 54.073 -0.314 RESID 10 (M): CB 30.347 30.347 31.089 -0.742 RESID 10 (M): H 8.403 8.403 8.596 -0.193 RESID 11 (V): N 120.364 120.364 119.194 1.170 RESID 11 (V): C 174.208 174.208 174.066 0.142 RESID 11 (V): CA 59.235 59.235 58.872 0.363 RESID 11 (V): CB 34.606 34.606 34.901 -0.295 RESID 11 (V): H 9.036 9.036 8.972 0.064 RESID 12 (H): N 121.877 121.877 118.482 3.395 RESID 12 (H): CA 56.827 56.827 53.987 2.840 RESID 12 (H): CB 31.713 31.713 30.372 1.341 RESID 12 (H): H 8.642 8.642 7.772 0.870 RESID 13 (Q): N 126.102 126.102 124.422 1.680 RESID 13 (Q): C 173.703 173.703 174.691 -0.988 RESID 13 (Q): CA 53.626 53.626 54.313 -0.687 RESID 13 (Q): CB 31.524 31.524 30.343 1.181 RESID 13 (Q): H 7.905 7.905 8.163 -0.258 RESID 14 (A): N 125.798 125.798 127.428 -1.630 RESID 14 (A): C 178.115 178.115 177.758 0.357 RESID 14 (A): CA 51.739 51.739 52.218 -0.479 RESID 14 (A): CB 18.009 18.009 19.592 -1.583 RESID 14 (A): H 8.248 8.248 8.381 -0.133 RESID 15 (I): N 121.853 121.853 122.509 -0.656 RESID 15 (I): C 174.670 174.670 176.065 -1.395 RESID 15 (I): CA 61.604 61.604 61.717 -0.113 RESID 15 (I): CB 37.613 37.613 38.931 -1.317 RESID 15 (I): H 8.207 8.207 8.571 -0.364 RESID 16 (S): N 123.681 123.681 124.166 -0.485 RESID 16 (S): C 174.298 174.298 174.235 0.063 RESID 16 (S): CA 55.823 55.823 57.067 -1.244 RESID 16 (S): CB 63.057 63.057 63.862 -0.805 RESID 16 (S): H 8.391 8.391 8.290 0.101 RESID 17 (P): C 178.827 178.827 178.016 0.811 RESID 17 (P): CA 65.038 65.038 65.084 -0.046 RESID 17 (P): CB 31.142 31.142 31.869 -0.727 RESID 18 (R): N 116.467 116.467 116.157 0.310 RESID 18 (R): C 179.351 179.351 178.225 1.126 RESID 18 (R): CA 58.853 58.853 59.135 -0.281 RESID 18 (R): CB 28.926 28.926 29.541 -0.615 RESID 18 (R): H 7.914 7.914 7.777 0.137 RESID 19 (T): N 119.838 119.838 115.635 4.203 RESID 19 (T): C 175.796 175.796 176.357 -0.561 RESID 19 (T): CA 65.919 65.919 66.052 -0.133 RESID 19 (T): CB 67.762 67.762 68.511 -0.749 RESID 19 (T): H 7.620 7.620 7.282 0.338 RESID 20 (L): N 121.383 121.383 123.649 -2.266 RESID 20 (L): C 178.591 178.591 178.559 0.032 RESID 20 (L): CA 57.802 57.802 58.501 -0.699 RESID 20 (L): CB 40.426 40.426 41.828 -1.402 RESID 20 (L): H 7.963 7.963 8.576 -0.613 RESID 21 (N): N 116.284 116.284 118.187 -1.903 RESID 21 (N): C 177.526 177.526 177.618 -0.092 RESID 21 (N): CA 55.679 55.679 55.906 -0.227 RESID 21 (N): CB 37.657 37.657 37.308 0.349 RESID 21 (N): H 8.518 8.518 8.429 0.089 RESID 22 (A): N 122.464 122.464 123.433 -0.969 RESID 22 (A): CA 54.486 54.486 55.027 -0.541 RESID 22 (A): CB 17.409 17.409 18.138 -0.729 RESID 22 (A): H 7.686 7.686 7.978 -0.292 RESID 23 (W): C 175.906 175.906 178.135 -2.229 RESID 23 (W): CA 58.118 58.118 60.148 -2.030 RESID 24 (V): N 118.364 118.364 119.464 -1.100 RESID 24 (V): C 178.306 178.306 177.513 0.793 RESID 24 (V): CA 66.121 66.121 65.801 0.320 RESID 24 (V): CB 30.675 30.675 31.546 -0.871 RESID 24 (V): H 8.211 8.211 8.225 -0.014 RESID 25 (K): N 118.058 118.058 120.830 -2.772 RESID 25 (K): C 178.704 178.704 178.695 0.009 RESID 25 (K): CA 58.386 58.386 59.542 -1.156 RESID 25 (K): CB 30.792 30.792 32.332 -1.540 RESID 25 (K): H 7.664 7.664 7.584 0.080 RESID 26 (V): C 177.469 177.469 177.992 -0.523 RESID 26 (V): CA 65.601 65.601 66.753 -1.152 RESID 27 (V): N 120.450 120.450 119.064 1.386 RESID 27 (V): C 179.017 179.017 177.763 1.254 RESID 27 (V): CA 65.332 65.332 66.247 -0.915 RESID 27 (V): H 7.267 7.267 7.352 -0.085 RESID 28 (E): N 120.013 120.013 119.368 0.645 RESID 28 (E): C 178.548 178.548 179.321 -0.773 RESID 28 (E): CA 58.829 58.829 59.375 -0.546 RESID 28 (E): CB 28.996 28.996 29.598 -0.602 RESID 28 (E): H 8.152 8.152 7.578 0.574 RESID 29 (E): N 116.341 116.341 118.366 -2.025 RESID 29 (E): C 178.425 178.425 178.607 -0.182 RESID 29 (E): CA 58.074 58.074 58.071 0.003 RESID 29 (E): CB 29.963 29.963 30.242 -0.279 RESID 29 (E): H 8.016 8.016 8.041 -0.025 RESID 30 (K): N 115.917 115.917 119.718 -3.801 RESID 30 (K): C 176.723 176.723 175.604 1.119 RESID 30 (K): CA 54.979 54.979 53.857 1.122 RESID 30 (K): CB 31.428 31.428 29.939 1.489 RESID 30 (K): H 8.305 8.305 8.280 0.025 RESID 31 (A): N 123.568 123.568 123.344 0.224 RESID 31 (A): C 174.002 174.002 176.650 -2.648 RESID 31 (A): CA 52.659 52.659 54.401 -1.742 RESID 31 (A): CB 16.561 16.561 18.429 -1.868 RESID 31 (A): H 7.776 7.776 7.247 0.529 RESID 32 (F): N 113.734 113.734 117.211 -3.477 RESID 32 (F): C 174.655 174.655 174.446 0.209 RESID 32 (F): CA 57.609 57.609 55.919 1.690 RESID 32 (F): CB 36.684 36.684 38.056 -1.372 RESID 32 (F): H 7.165 7.165 8.050 -0.885 RESID 33 (S): N 114.771 114.771 118.923 -4.152 RESID 33 (S): C 173.330 173.330 174.156 -0.826 RESID 33 (S): CA 56.575 56.575 58.011 -1.436 RESID 33 (S): CB 62.710 62.710 63.196 -0.486 RESID 33 (S): H 7.103 7.103 7.539 -0.436 RESID 34 (P): C 178.587 178.587 178.408 0.179 RESID 34 (P): CA 65.758 65.758 65.377 0.381 RESID 34 (P): CB 30.853 30.853 31.785 -0.932 RESID 35 (E): N 116.146 116.146 117.374 -1.228 RESID 35 (E): C 177.344 177.344 178.631 -1.287 RESID 35 (E): CA 58.325 58.325 59.123 -0.798 RESID 35 (E): CB 28.896 28.896 28.700 0.196 RESID 35 (E): H 8.524 8.524 8.871 -0.347 RESID 36 (V): N 117.234 117.234 119.975 -2.741 RESID 36 (V): C 176.812 176.812 177.534 -0.722 RESID 36 (V): CA 64.662 64.662 66.232 -1.570 RESID 36 (V): CB 30.815 30.815 31.723 -0.908 RESID 36 (V): H 8.182 8.182 7.900 0.282 RESID 37 (I): N 119.576 119.576 120.424 -0.848 RESID 37 (I): C 175.364 175.364 174.949 0.415 RESID 37 (I): CA 67.294 67.294 67.117 0.177 RESID 37 (I): CB 34.073 34.073 35.544 -1.472 RESID 37 (I): H 7.438 7.438 7.513 -0.075 RESID 38 (P): C 180.208 180.208 178.913 1.295 RESID 38 (P): CA 64.949 64.949 66.016 -1.067 RESID 38 (P): CB 29.647 29.647 31.373 -1.726 RESID 39 (M): N 116.366 116.366 116.953 -0.587 RESID 39 (M): C 177.328 177.328 178.523 -1.195 RESID 39 (M): CA 57.774 57.774 57.693 0.081 RESID 39 (M): CB 31.107 31.107 31.842 -0.735 RESID 39 (M): H 7.018 7.018 7.569 -0.551 RESID 40 (F): N 120.980 120.980 120.909 0.071 RESID 40 (F): C 178.739 178.739 177.616 1.123 RESID 40 (F): CA 61.458 61.458 61.394 0.064 RESID 40 (F): CB 37.615 37.615 38.736 -1.121 RESID 40 (F): H 8.748 8.748 8.917 -0.169 RESID 41 (S): N 114.837 114.837 115.535 -0.698 RESID 41 (S): C 175.784 175.784 176.588 -0.804 RESID 41 (S): CA 61.979 61.979 61.618 0.361 RESID 41 (S): H 8.327 8.327 8.029 0.298 RESID 42 (A): N 122.409 122.409 124.518 -2.109 RESID 42 (A): C 180.423 180.423 180.198 0.225 RESID 42 (A): CA 54.191 54.191 54.738 -0.547 RESID 42 (A): CB 17.418 17.418 18.447 -1.029 RESID 42 (A): H 7.703 7.703 7.641 0.062 RESID 43 (L): C 176.663 176.663 178.108 -1.445 RESID 43 (L): CA 55.701 55.701 56.828 -1.127 RESID 44 (S): N 109.630 109.630 112.142 -2.512 RESID 44 (S): C 174.789 174.789 174.488 0.301 RESID 44 (S): CA 57.060 57.060 57.283 -0.223 RESID 44 (S): CB 62.801 62.801 62.567 0.234 RESID 44 (S): H 7.083 7.083 7.508 -0.425 RESID 45 (E): N 125.573 125.573 122.504 3.069 RESID 45 (E): C 178.209 178.209 177.548 0.661 RESID 45 (E): CA 57.828 57.828 57.276 0.552 RESID 45 (E): CB 28.286 28.286 28.947 -0.661 RESID 45 (E): H 7.005 7.005 7.239 -0.234 RESID 46 (G): N 115.883 115.883 110.883 5.000 RESID 46 (G): C 174.335 174.335 173.936 0.399 RESID 46 (G): CA 45.438 45.438 45.184 0.254 RESID 46 (G): H 9.218 9.218 8.601 0.617 RESID 47 (A): N 120.289 120.289 124.546 -4.257 RESID 47 (A): C 178.457 178.457 177.212 1.245 RESID 47 (A): CA 52.699 52.699 51.986 0.713 RESID 47 (A): CB 19.300 19.300 19.347 -0.047 RESID 47 (A): H 7.425 7.425 7.441 -0.016 RESID 48 (T): N 109.456 109.456 115.844 -6.388 RESID 48 (T): C 174.625 174.625 174.530 0.095 RESID 48 (T): CA 59.497 59.497 59.666 -0.169 RESID 48 (T): CB 68.913 68.913 68.645 0.268 RESID 48 (T): H 8.714 8.714 8.058 0.656 RESID 49 (P): C 176.943 176.943 178.677 -1.734 RESID 49 (P): CA 66.751 66.751 66.266 0.485 RESID 49 (P): CB 29.736 29.736 31.618 -1.882 RESID 50 (Q): N 116.430 116.430 117.125 -0.695 RESID 50 (Q): C 178.919 178.919 177.948 0.971 RESID 50 (Q): CA 59.693 59.693 58.857 0.836 RESID 50 (Q): CB 28.084 28.084 27.932 0.152 RESID 50 (Q): H 8.343 8.343 8.263 0.080 RESID 51 (D): N 120.777 120.777 120.393 0.384 RESID 51 (D): C 178.224 178.224 178.964 -0.740 RESID 51 (D): CA 57.243 57.243 57.279 -0.035 RESID 51 (D): CB 40.659 40.659 40.478 0.181 RESID 51 (D): H 7.911 7.911 7.592 0.319 RESID 52 (L): N 120.348 120.348 119.988 0.360 RESID 52 (L): C 178.982 178.982 179.115 -0.133 RESID 52 (L): CA 57.719 57.719 57.968 -0.249 RESID 52 (L): CB 39.370 39.370 41.795 -2.425 RESID 52 (L): H 8.047 8.047 8.315 -0.268 RESID 53 (N): N 118.184 118.184 117.067 1.117 RESID 53 (N): C 178.149 178.149 177.532 0.617 RESID 53 (N): CA 56.040 56.040 56.039 0.001 RESID 53 (N): CB 36.716 36.716 38.450 -1.734 RESID 53 (N): H 8.598 8.598 8.400 0.198 RESID 54 (T): N 120.221 120.221 118.208 2.013 RESID 54 (T): C 177.093 177.093 176.724 0.369 RESID 54 (T): CA 66.747 66.747 67.074 -0.327 RESID 54 (T): CB 67.605 67.605 68.612 -1.007 RESID 54 (T): H 8.376 8.376 8.055 0.321 RESID 55 (M): N 120.351 120.351 119.863 0.488 RESID 55 (M): C 179.471 179.471 178.845 0.626 RESID 55 (M): CA 59.922 59.922 57.879 2.043 RESID 55 (M): CB 32.091 32.091 31.919 0.172 RESID 55 (M): H 7.899 7.899 7.907 -0.008 RESID 56 (L): N 121.056 121.056 119.560 1.496 RESID 56 (L): C 178.977 178.977 179.522 -0.545 RESID 56 (L): CA 57.792 57.792 57.459 0.333 RESID 56 (L): CB 40.223 40.223 41.432 -1.209 RESID 56 (L): H 8.531 8.531 7.985 0.546 RESID 57 (N): N 116.462 116.462 118.124 -1.662 RESID 57 (N): C 177.102 177.102 177.748 -0.646 RESID 57 (N): CA 54.773 54.773 56.462 -1.689 RESID 57 (N): CB 37.592 37.592 38.689 -1.097 RESID 57 (N): H 8.376 8.376 8.602 -0.226 RESID 58 (T): N 111.759 111.759 115.601 -3.842 RESID 58 (T): C 174.958 174.958 175.506 -0.548 RESID 58 (T): CA 63.640 63.640 65.543 -1.903 RESID 58 (T): CB 69.069 69.069 69.428 -0.359 RESID 58 (T): H 7.485 7.485 7.737 -0.252 RESID 59 (V): N 120.111 120.111 114.833 5.278 RESID 59 (V): C 175.994 175.994 176.373 -0.379 RESID 59 (V): CA 62.564 62.564 60.278 2.286 RESID 59 (V): CB 30.523 30.523 31.824 -1.301 RESID 59 (V): H 7.304 7.304 7.523 -0.219 RESID 60 (G): N 113.268 113.268 110.642 2.626 RESID 60 (G): C 174.472 174.472 175.282 -0.810 RESID 60 (G): CA 44.892 44.892 47.229 -2.337 RESID 60 (G): H 8.192 8.192 7.527 0.665 RESID 61 (G): N 108.982 108.982 107.946 1.036 RESID 61 (G): C 173.931 173.931 175.350 -1.419 RESID 61 (G): CA 44.891 44.891 45.860 -0.969 RESID 61 (G): H 8.208 8.208 8.260 -0.052 RESID 62 (H): N 119.366 119.366 122.121 -2.755 RESID 62 (H): CA 55.375 55.375 55.668 -0.293 RESID 62 (H): CB 28.338 28.338 27.962 0.376 RESID 62 (H): H 8.250 8.250 7.588 0.662 RESID 63 (Q): N 120.109 120.109 125.521 -5.412 RESID 63 (Q): C 178.616 178.616 177.070 1.546 RESID 63 (Q): CA 60.120 60.120 59.797 0.323 RESID 63 (Q): CB 27.520 27.520 28.954 -1.434 RESID 63 (Q): H 8.314 8.314 7.928 0.386 RESID 64 (A): N 122.074 122.074 121.793 0.281 RESID 64 (A): C 180.645 180.645 179.112 1.533 RESID 64 (A): CA 54.781 54.781 54.807 -0.026 RESID 64 (A): CB 16.830 16.830 17.729 -0.899 RESID 64 (A): H 8.641 8.641 8.489 0.152 RESID 65 (A): N 122.037 122.037 120.510 1.527 RESID 65 (A): C 179.165 179.165 178.939 0.226 RESID 65 (A): CA 54.300 54.300 54.811 -0.511 RESID 65 (A): CB 17.403 17.403 18.372 -0.969 RESID 65 (A): H 7.947 7.947 8.022 -0.075 RESID 66 (M): N 115.905 115.905 118.816 -2.911 RESID 66 (M): C 179.427 179.427 178.359 1.068 RESID 66 (M): CA 56.210 56.210 59.112 -2.902 RESID 66 (M): CB 29.680 29.680 32.632 -2.952 RESID 66 (M): H 8.328 8.328 8.540 -0.212 RESID 67 (Q): N 120.620 120.620 118.339 2.281 RESID 67 (Q): C 178.381 178.381 178.403 -0.022 RESID 67 (Q): CA 58.494 58.494 58.857 -0.363 RESID 67 (Q): CB 26.902 26.902 28.585 -1.683 RESID 67 (Q): H 8.177 8.177 8.175 0.002 RESID 68 (M): N 119.708 119.708 120.702 -0.994 RESID 68 (M): C 179.669 179.669 178.304 1.365 RESID 68 (M): CA 58.422 58.422 59.295 -0.873 RESID 68 (M): CB 31.717 31.717 32.593 -0.876 RESID 68 (M): H 7.565 7.565 7.634 -0.069 RESID 69 (L): N 123.233 123.233 119.582 3.651 RESID 69 (L): C 178.454 178.454 178.916 -0.462 RESID 69 (L): CA 58.509 58.509 57.783 0.725 RESID 69 (L): CB 40.712 40.712 41.333 -0.621 RESID 69 (L): H 8.292 8.292 8.352 -0.060 RESID 70 (K): N 119.545 119.545 120.009 -0.464 RESID 70 (K): C 178.891 178.891 178.452 0.439 RESID 70 (K): CA 59.369 59.369 59.474 -0.105 RESID 70 (K): CB 30.800 30.800 31.732 -0.932 RESID 70 (K): H 8.309 8.309 8.301 0.008 RESID 71 (E): N 119.052 119.052 117.873 1.179 RESID 71 (E): C 179.463 179.463 179.092 0.371 RESID 71 (E): CA 59.085 59.085 59.544 -0.459 RESID 71 (E): CB 28.395 28.395 29.271 -0.876 RESID 71 (E): H 8.167 8.167 7.919 0.248 RESID 72 (T): N 117.959 117.959 117.254 0.705 RESID 72 (T): C 175.916 175.916 176.616 -0.700 RESID 72 (T): CA 66.929 66.929 67.507 -0.578 RESID 72 (T): CB 68.245 68.245 68.519 -0.274 RESID 72 (T): H 7.798 7.798 7.751 0.047 RESID 73 (I): N 122.304 122.304 121.364 0.940 RESID 73 (I): C 176.862 176.862 177.620 -0.758 RESID 73 (I): CA 65.578 65.578 66.167 -0.589 RESID 73 (I): CB 37.005 37.005 37.851 -0.846 RESID 73 (I): H 8.264 8.264 8.594 -0.330 RESID 74 (N): N 116.969 116.969 118.080 -1.111 RESID 74 (N): C 178.642 178.642 177.172 1.470 RESID 74 (N): CA 55.608 55.608 56.595 -0.987 RESID 74 (N): CB 36.993 36.993 38.328 -1.335 RESID 74 (N): H 8.168 8.168 8.566 -0.398 RESID 75 (E): N 122.119 122.119 120.026 2.093 RESID 75 (E): C 179.549 179.549 178.763 0.786 RESID 75 (E): CA 58.922 58.922 59.527 -0.605 RESID 75 (E): CB 28.408 28.408 29.465 -1.057 RESID 75 (E): H 7.917 7.917 7.858 0.059 RESID 76 (E): N 120.864 120.864 118.776 2.088 RESID 76 (E): C 179.419 179.419 178.528 0.891 RESID 76 (E): CA 57.666 57.666 58.346 -0.680 RESID 76 (E): CB 26.090 26.090 28.377 -2.287 RESID 76 (E): H 8.093 8.093 8.109 -0.016 RESID 77 (A): N 124.313 124.313 121.437 2.876 RESID 77 (A): C 178.886 178.886 179.167 -0.281 RESID 77 (A): CA 54.409 54.409 54.967 -0.558 RESID 77 (A): CB 16.646 16.646 18.089 -1.443 RESID 77 (A): H 8.252 8.252 7.977 0.275 RESID 78 (A): N 119.677 119.677 120.722 -1.045 RESID 78 (A): C 181.363 181.363 179.720 1.643 RESID 78 (A): CA 54.216 54.216 54.743 -0.527 RESID 78 (A): CB 16.780 16.780 18.372 -1.592 RESID 78 (A): H 7.448 7.448 7.662 -0.214 RESID 79 (E): N 121.439 121.439 118.984 2.455 RESID 79 (E): C 178.435 178.435 178.524 -0.089 RESID 79 (E): CA 58.108 58.108 58.942 -0.834 RESID 79 (E): CB 28.086 28.086 29.615 -1.529 RESID 79 (E): H 7.703 7.703 7.615 0.088 RESID 80 (W): N 121.542 121.542 122.368 -0.826 RESID 80 (W): C 179.638 179.638 177.851 1.787 RESID 80 (W): CA 61.332 61.332 60.593 0.739 RESID 80 (W): CB 28.839 28.839 29.766 -0.927 RESID 80 (W): H 8.403 8.403 8.743 -0.340 RESID 81 (D): N 120.032 120.032 118.070 1.962 RESID 81 (D): C 178.560 178.560 178.595 -0.035 RESID 81 (D): CA 57.136 57.136 57.237 -0.101 RESID 81 (D): CB 38.998 38.998 39.860 -0.862 RESID 81 (D): H 8.160 8.160 8.156 0.004 RESID 82 (R): N 121.010 121.010 119.276 1.734 RESID 82 (R): C 178.218 178.218 178.235 -0.017 RESID 82 (R): CA 58.773 58.773 58.209 0.564 RESID 82 (R): CB 29.634 29.634 30.251 -0.617 RESID 82 (R): H 7.773 7.773 7.357 0.416 RESID 83 (L): N 117.073 117.073 118.479 -1.406 RESID 83 (L): C 176.303 176.303 176.701 -0.398 RESID 83 (L): CA 54.728 54.728 56.251 -1.523 RESID 83 (L): CB 41.595 41.595 43.040 -1.445 RESID 83 (L): H 7.524 7.524 7.879 -0.355 RESID 84 (H): N 117.332 117.332 115.486 1.846 RESID 84 (H): CA 52.667 52.667 52.747 -0.080 RESID 84 (H): CB 26.492 26.492 28.895 -2.404 RESID 84 (H): H 7.605 7.605 7.897 -0.292 RESID 85 (P): C 177.121 177.121 175.973 1.148 RESID 85 (P): CA 62.693 62.693 62.525 0.168 RESID 85 (P): CB 30.970 30.970 32.377 -1.407 RESID 86 (V): N 121.026 121.026 121.730 -0.704 RESID 86 (V): C 176.285 176.285 175.950 0.335 RESID 86 (V): CA 61.702 61.702 63.149 -1.447 RESID 86 (V): CB 31.980 31.980 32.684 -0.704 RESID 86 (V): H 8.128 8.128 8.278 -0.150 RESID 87 (H): N 125.331 125.331 127.818 -2.487 RESID 87 (H): CA 55.413 55.413 55.352 0.061 RESID 87 (H): CB 29.192 29.192 30.478 -1.286 RESID 87 (H): H 8.764 8.764 8.836 -0.072 RESID 88 (A): N 127.669 127.669 128.222 -0.553 RESID 88 (A): C 177.486 177.486 178.388 -0.902 RESID 88 (A): CA 51.838 51.838 52.448 -0.610 RESID 88 (A): CB 18.382 18.382 19.117 -0.735 RESID 88 (A): H 8.390 8.390 8.657 -0.267 RESID 89 (G): N 109.329 109.329 108.514 0.815 RESID 89 (G): C 171.236 171.236 172.758 -1.522 RESID 89 (G): CA 43.948 43.948 44.587 -0.639 RESID 89 (G): H 7.941 7.941 7.918 0.023 RESID 90 (P): C 176.958 176.958 176.142 0.816 RESID 90 (P): CA 62.511 62.511 62.772 -0.261 RESID 90 (P): CB 31.228 31.228 32.422 -1.194 RESID 91 (I): N 122.182 122.182 117.778 4.404 RESID 91 (I): C 175.783 175.783 175.511 0.272 RESID 91 (I): CA 59.715 59.715 60.457 -0.742 RESID 91 (I): CB 37.690 37.690 38.786 -1.096 RESID 91 (I): H 8.241 8.241 8.044 0.197 RESID 92 (A): N 130.752 130.752 129.890 0.862 RESID 92 (A): C 175.049 175.049 177.312 -2.263 RESID 92 (A): CA 50.053 50.053 50.625 -0.572 RESID 92 (A): CB 17.025 17.025 18.261 -1.236 RESID 92 (A): H 8.263 8.263 8.452 -0.189 RESID 93 (P): C 178.175 178.175 177.150 1.025 RESID 93 (P): CA 63.531 63.531 64.466 -0.935 RESID 93 (P): CB 30.598 30.598 31.846 -1.248 RESID 94 (G): N 112.274 112.274 103.690 8.584 RESID 94 (G): C 174.269 174.269 173.781 0.488 RESID 94 (G): CA 44.950 44.950 44.919 0.031 RESID 94 (G): H 8.613 8.613 8.137 0.476 RESID 95 (Q): N 120.049 120.049 118.822 1.227 RESID 95 (Q): C 175.195 175.195 175.302 -0.107 RESID 95 (Q): CA 54.181 54.181 54.075 0.106 RESID 95 (Q): CB 28.964 28.964 31.113 -2.149 RESID 95 (Q): H 7.788 7.788 7.904 -0.116 RESID 96 (M): N 121.542 121.542 119.649 1.893 RESID 96 (M): C 176.075 176.075 175.877 0.198 RESID 96 (M): CA 54.302 54.302 53.522 0.780 RESID 96 (M): CB 33.487 33.487 34.174 -0.687 RESID 96 (M): H 8.414 8.414 8.258 0.156 RESID 97 (R): N 123.895 123.895 125.716 -1.821 RESID 97 (R): C 174.886 174.886 175.974 -1.088 RESID 97 (R): CA 54.851 54.851 56.681 -1.830 RESID 97 (R): CB 29.102 29.102 31.427 -2.325 RESID 97 (R): H 8.668 8.668 8.594 0.074 RESID 98 (E): N 123.454 123.454 126.261 -2.807 RESID 98 (E): C 174.698 174.698 174.905 -0.207 RESID 98 (E): CA 53.934 53.934 54.097 -0.163 RESID 98 (E): CB 28.870 28.870 28.987 -0.117 RESID 98 (E): H 8.640 8.640 8.715 -0.075 RESID 99 (P): C 177.310 177.310 176.802 0.508 RESID 99 (P): CA 62.255 62.255 62.017 0.238 RESID 100 (R): N 122.249 122.249 120.732 1.517 RESID 100 (R): C 178.541 178.541 178.466 0.075 RESID 100 (R): CA 52.791 52.791 55.541 -2.750 RESID 100 (R): CB 29.651 29.651 32.149 -2.498 RESID 100 (R): H 9.705 9.705 8.526 1.179 RESID 101 (G): N 117.171 117.171 108.514 8.657 RESID 101 (G): C 176.082 176.082 176.063 0.019 RESID 101 (G): CA 47.978 47.978 47.535 0.443 RESID 101 (G): H 11.576 11.576 9.241 2.335 RESID 102 (S): N 115.107 115.107 115.921 -0.814 RESID 102 (S): C 176.928 176.928 176.220 0.708 RESID 102 (S): CA 60.505 60.505 61.903 -1.398 RESID 102 (S): CB 61.273 61.273 62.678 -1.405 RESID 102 (S): H 9.200 9.200 8.622 0.578 RESID 103 (D): N 123.327 123.327 122.715 0.612 RESID 103 (D): C 179.792 179.792 178.147 1.645 RESID 103 (D): CA 56.436 56.436 57.245 -0.809 RESID 103 (D): CB 40.660 40.660 40.393 0.267 RESID 103 (D): H 7.313 7.313 7.411 -0.098 RESID 104 (I): N 126.089 126.089 119.332 6.757 RESID 104 (I): C 172.708 172.708 176.427 -3.719 RESID 104 (I): CA 65.268 65.268 64.290 0.978 RESID 104 (I): CB 35.733 35.733 37.378 -1.645 RESID 104 (I): H 7.376 7.376 7.506 -0.130 RESID 105 (A): N 112.574 112.574 118.241 -5.667 RESID 105 (A): C 177.245 177.245 177.574 -0.329 RESID 105 (A): CA 50.158 50.158 51.631 -1.473 RESID 105 (A): CB 17.583 17.583 19.131 -1.548 RESID 105 (A): H 6.905 6.905 7.555 -0.650 RESID 106 (G): N 102.545 102.545 106.857 -4.312 RESID 106 (G): C 173.806 173.806 175.563 -1.757 RESID 106 (G): CA 44.935 44.935 45.748 -0.812 RESID 106 (G): H 6.901 6.901 7.270 -0.369 RESID 107 (T): N 113.545 113.545 115.380 -1.835 RESID 107 (T): C 176.994 176.994 175.575 1.419 RESID 107 (T): CA 63.491 63.491 64.889 -1.398 RESID 107 (T): CB 68.163 68.163 69.042 -0.879 RESID 107 (T): H 8.167 8.167 8.000 0.167 RESID 108 (T): N 106.587 106.587 115.850 -9.263 RESID 108 (T): C 173.286 173.286 173.078 0.208 RESID 108 (T): CA 60.644 60.644 62.370 -1.726 RESID 108 (T): CB 68.841 68.841 69.617 -0.776 RESID 108 (T): H 7.078 7.078 7.563 -0.485 RESID 109 (S): N 112.545 112.545 115.605 -3.060 RESID 109 (S): C 174.072 174.072 173.644 0.428 RESID 109 (S): CA 53.759 53.759 56.238 -2.479 RESID 109 (S): CB 65.925 65.925 66.095 -0.170 RESID 109 (S): H 7.063 7.063 7.628 -0.565 RESID 110 (T): N 113.000 113.000 112.658 0.342 RESID 110 (T): C 175.876 175.876 175.630 0.246 RESID 110 (T): CA 59.109 59.109 60.388 -1.279 RESID 110 (T): CB 70.769 70.769 70.473 0.296 RESID 110 (T): H 8.787 8.787 8.371 0.416 RESID 111 (L): N 122.955 122.955 123.077 -0.122 RESID 111 (L): C 178.190 178.190 178.155 0.035 RESID 111 (L): CA 57.509 57.509 58.176 -0.667 RESID 111 (L): CB 39.984 39.984 41.195 -1.211 RESID 111 (L): H 8.744 8.744 8.509 0.235 RESID 112 (Q): N 116.038 116.038 116.770 -0.732 RESID 112 (Q): C 179.694 179.694 178.803 0.891 RESID 112 (Q): CA 59.104 59.104 59.134 -0.030 RESID 112 (Q): CB 26.831 26.831 27.753 -0.922 RESID 112 (Q): H 8.087 8.087 8.681 -0.594 RESID 113 (E): N 121.141 121.141 120.138 1.003 RESID 113 (E): C 177.739 177.739 179.022 -1.283 RESID 113 (E): CA 58.363 58.363 59.070 -0.707 RESID 113 (E): CB 28.268 28.268 29.123 -0.855 RESID 113 (E): H 7.597 7.597 7.741 -0.144 RESID 114 (Q): N 118.191 118.191 119.372 -1.181 RESID 114 (Q): C 178.242 178.242 178.648 -0.406 RESID 114 (Q): CA 59.584 59.584 59.445 0.139 RESID 114 (Q): CB 26.944 26.944 28.950 -2.006 RESID 114 (Q): H 7.939 7.939 8.165 -0.226 RESID 115 (I): N 118.450 118.450 120.046 -1.596 RESID 115 (I): C 179.560 179.560 178.158 1.402 RESID 115 (I): CA 65.128 65.128 64.965 0.163 RESID 115 (I): CB 37.374 37.374 37.746 -0.372 RESID 115 (I): H 8.568 8.568 8.643 -0.075 RESID 116 (G): N 111.333 111.333 108.211 3.122 RESID 116 (G): C 176.068 176.068 175.588 0.480 RESID 116 (G): CA 46.753 46.753 46.822 -0.069 RESID 116 (G): H 8.096 8.096 8.117 -0.021 RESID 117 (W): N 121.898 121.898 120.851 1.047 RESID 117 (W): C 178.922 178.922 178.301 0.621 RESID 117 (W): CA 61.621 61.621 58.718 2.903 RESID 117 (W): CB 26.857 26.857 29.679 -2.822 RESID 117 (W): H 8.209 8.209 7.742 0.467 RESID 118 (M): N 116.542 116.542 118.172 -1.630 RESID 118 (M): C 177.388 177.388 177.278 0.110 RESID 118 (M): CA 59.236 59.236 58.629 0.607 RESID 118 (M): CB 33.926 33.926 32.368 1.558 RESID 118 (M): H 8.444 8.444 8.373 0.071 RESID 119 (T): N 105.059 105.059 107.797 -2.738 RESID 119 (T): C 173.698 173.698 174.564 -0.866 RESID 119 (T): CA 60.733 60.733 61.582 -0.849 RESID 119 (T): CB 69.513 69.513 69.404 0.109 RESID 119 (T): H 7.846 7.846 7.828 0.018 RESID 120 (H): N 123.771 123.771 122.707 1.064 RESID 120 (H): CA 56.833 56.833 56.592 0.242 RESID 120 (H): CB 28.064 28.064 31.184 -3.120 RESID 120 (H): H 7.164 7.164 7.742 -0.578 RESID 121 (N): N 119.903 119.903 119.557 0.346 RESID 121 (N): C 172.676 172.676 173.488 -0.812 RESID 121 (N): CA 48.856 48.856 50.117 -1.262 RESID 121 (N): CB 39.097 39.097 38.525 0.572 RESID 121 (N): H 7.343 7.343 7.375 -0.032 RESID 123 (P): C 177.534 177.534 176.062 1.472 RESID 123 (P): CA 63.741 63.741 63.296 0.445 RESID 123 (P): CB 31.775 31.775 32.268 -0.493 RESID 124 (I): N 122.849 122.849 122.084 0.765 RESID 124 (I): C 176.283 176.283 174.786 1.497 RESID 124 (I): CA 58.730 58.730 57.233 1.497 RESID 124 (I): CB 37.233 37.233 38.055 -0.822 RESID 124 (I): H 8.169 8.169 8.632 -0.463 RESID 125 (P): C 176.868 176.868 177.123 -0.255 RESID 125 (P): CA 62.385 62.385 62.037 0.348 RESID 125 (P): CB 27.782 27.782 29.787 -2.005 RESID 126 (V): N 116.294 116.294 118.799 -2.505 RESID 126 (V): C 176.590 176.590 177.195 -0.605 RESID 126 (V): CA 65.363 65.363 65.856 -0.493 RESID 126 (V): CB 29.835 29.835 30.822 -0.987 RESID 126 (V): H 8.970 8.970 8.023 0.947 RESID 127 (G): N 106.447 106.447 108.158 -1.711 RESID 127 (G): C 174.703 174.703 175.606 -0.903 RESID 127 (G): CA 46.749 46.749 47.203 -0.454 RESID 127 (G): H 7.652 7.652 8.341 -0.689 RESID 128 (E): N 121.623 121.623 122.038 -0.415 RESID 128 (E): C 179.564 179.564 178.768 0.796 RESID 128 (E): CA 57.803 57.803 58.947 -1.144 RESID 128 (E): CB 28.431 28.431 29.470 -1.039 RESID 128 (E): H 7.487 7.487 7.565 -0.078 RESID 129 (I): N 121.512 121.512 120.064 1.448 RESID 129 (I): C 176.160 176.160 177.295 -1.135 RESID 129 (I): CA 64.812 64.812 64.930 -0.118 RESID 129 (I): CB 37.048 37.048 37.551 -0.503 RESID 129 (I): H 7.989 7.989 7.923 0.066 RESID 130 (Y): N 117.173 117.173 119.446 -2.273 RESID 130 (Y): C 178.253 178.253 177.073 1.180 RESID 130 (Y): CA 55.781 55.781 59.807 -4.026 RESID 130 (Y): CB 35.821 35.821 37.778 -1.957 RESID 130 (Y): H 7.165 7.165 7.614 -0.449 RESID 131 (K): N 116.783 116.783 119.482 -2.699 RESID 131 (K): C 177.704 177.704 178.559 -0.855 RESID 131 (K): CA 59.987 59.987 59.757 0.230 RESID 131 (K): CB 31.065 31.065 32.129 -1.064 RESID 131 (K): H 7.893 7.893 7.801 0.092 RESID 132 (R): N 118.109 118.109 119.639 -1.530 RESID 132 (R): C 179.163 179.163 178.761 0.402 RESID 132 (R): CA 59.443 59.443 59.577 -0.134 RESID 132 (R): CB 28.311 28.311 30.022 -1.711 RESID 132 (R): H 7.444 7.444 7.757 -0.313 RESID 133 (W): N 122.208 122.208 118.531 3.677 RESID 133 (W): C 178.412 178.412 178.951 -0.539 RESID 133 (W): CA 57.982 57.982 58.820 -0.838 RESID 133 (W): CB 28.473 28.473 28.587 -0.114 RESID 133 (W): H 7.848 7.848 7.537 0.311 RESID 134 (I): N 119.377 119.377 120.052 -0.675 RESID 134 (I): C 178.229 178.229 178.308 -0.079 RESID 134 (I): CA 64.967 64.967 65.818 -0.851 RESID 134 (I): CB 36.899 36.899 37.512 -0.613 RESID 134 (I): H 8.366 8.366 7.922 0.444 RESID 135 (I): N 121.583 121.583 120.054 1.529 RESID 135 (I): C 178.458 178.458 178.106 0.352 RESID 135 (I): CA 65.759 65.759 65.402 0.357 RESID 135 (I): CB 36.560 36.560 37.706 -1.146 RESID 135 (I): H 8.721 8.721 8.151 0.570 RESID 136 (L): N 122.910 122.910 120.918 1.992 RESID 136 (L): C 180.667 180.667 178.850 1.817 RESID 136 (L): CA 58.390 58.390 58.052 0.338 RESID 136 (L): CB 40.278 40.278 41.388 -1.110 RESID 136 (L): H 8.195 8.195 8.229 -0.034 RESID 137 (G): N 108.295 108.295 106.786 1.509 RESID 137 (G): C 175.559 175.559 176.151 -0.592 RESID 137 (G): CA 47.061 47.061 47.173 -0.112 RESID 137 (G): H 8.105 8.105 8.010 0.095 RESID 138 (L): N 123.082 123.082 122.578 0.504 RESID 138 (L): C 178.850 178.850 178.653 0.197 RESID 138 (L): CA 57.568 57.568 57.784 -0.216 RESID 138 (L): CB 40.986 40.986 41.627 -0.641 RESID 138 (L): H 9.333 9.333 8.357 0.976 RESID 139 (N): N 117.938 117.938 117.378 0.560 RESID 139 (N): C 177.742 177.742 177.286 0.456 RESID 139 (N): CA 56.583 56.583 56.539 0.044 RESID 139 (N): CB 38.574 38.574 38.358 0.216 RESID 139 (N): H 8.607 8.607 8.350 0.257 RESID 140 (K): N 119.634 119.634 120.368 -0.734 RESID 140 (K): C 178.941 178.941 179.022 -0.081 RESID 140 (K): CA 59.532 59.532 59.381 0.151 RESID 140 (K): CB 31.590 31.590 32.372 -0.782 RESID 140 (K): H 7.489 7.489 7.557 -0.068 RESID 141 (I): N 120.495 120.495 119.547 0.948 RESID 141 (I): C 178.242 178.242 178.309 -0.067 RESID 141 (I): CA 64.715 64.715 65.218 -0.503 RESID 141 (I): CB 37.361 37.361 38.227 -0.866 RESID 141 (I): H 7.820 7.820 7.939 -0.119 RESID 142 (V): N 118.963 118.963 118.853 0.110 RESID 142 (V): C 178.837 178.837 177.649 1.188 RESID 142 (V): CA 65.102 65.102 65.691 -0.589 RESID 142 (V): CB 30.802 30.802 31.301 -0.499 RESID 142 (V): H 8.420 8.420 8.250 0.170 RESID 143 (R): N 118.110 118.110 118.197 -0.087 RESID 143 (R): C 177.905 177.905 178.246 -0.341 RESID 143 (R): CA 58.020 58.020 58.331 -0.311 RESID 143 (R): CB 29.103 29.103 29.832 -0.729 RESID 143 (R): H 7.513 7.513 8.079 -0.566 RESID 144 (M): N 118.063 118.063 117.939 0.124 RESID 144 (M): CA 57.002 57.002 56.779 0.223 RESID 144 (M): CB 31.937 31.937 32.223 -0.286 RESID 144 (M): H 7.708 7.708 7.604 0.104 RESID 150 (I): C 175.950 175.950 177.632 -1.682 RESID 150 (I): CA 54.937 54.937 64.765 -9.828 RESID 151 (L): N 121.739 121.739 120.047 1.692 RESID 151 (L): C 179.081 179.081 177.839 1.242 RESID 151 (L): CA 57.887 57.887 57.297 0.590 RESID 151 (L): CB 40.276 40.276 42.167 -1.891 RESID 151 (L): H 8.088 8.088 8.047 0.041 RESID 152 (D): N 116.919 116.919 117.226 -0.307 RESID 152 (D): CA 54.733 54.733 53.801 0.932 RESID 152 (D): CB 37.577 37.577 41.613 -4.036 RESID 152 (D): H 8.280 8.280 8.347 -0.067 RESID 154 (R): C 175.767 175.767 175.151 0.616 RESID 154 (R): CA 53.765 53.765 54.226 -0.461 RESID 154 (R): CB 31.828 31.828 33.799 -1.971 RESID 155 (Q): N 127.597 127.597 125.995 1.602 RESID 155 (Q): C 177.138 177.138 174.945 2.193 RESID 155 (Q): CA 55.402 55.402 55.973 -0.571 RESID 155 (Q): CB 26.369 26.369 29.502 -3.133 RESID 155 (Q): H 7.702 7.702 7.749 -0.047 RESID 156 (G): N 116.971 116.971 112.553 4.418 RESID 156 (G): C 173.487 173.487 175.003 -1.516 RESID 156 (G): CA 44.620 44.620 43.005 1.615 RESID 156 (G): H 9.766 9.766 8.486 1.280 RESID 157 (P): C 177.024 177.024 177.061 -0.037 RESID 157 (P): CA 65.236 65.236 64.714 0.522 RESID 158 (K): N 115.398 115.398 114.559 0.839 RESID 158 (K): C 175.647 175.647 175.799 -0.152 RESID 158 (K): CA 53.552 53.552 55.085 -1.533 RESID 158 (K): CB 31.288 31.288 32.936 -1.648 RESID 158 (K): H 8.449 8.449 7.933 0.516 RESID 159 (E): N 126.015 126.015 123.252 2.763 RESID 159 (E): C 174.613 174.613 174.859 -0.246 RESID 159 (E): CA 53.094 53.094 54.005 -0.911 RESID 159 (E): CB 30.960 30.960 29.668 1.292 RESID 159 (E): H 6.965 6.965 7.576 -0.611 RESID 160 (P): C 177.549 177.549 177.258 0.291 RESID 160 (P): CA 62.981 62.981 63.196 -0.215 RESID 160 (P): CB 31.569 31.569 32.197 -0.628 RESID 161 (F): N 128.330 128.330 124.999 3.331 RESID 161 (F): C 176.802 176.802 176.892 -0.090 RESID 161 (F): CA 62.509 62.509 62.317 0.192 RESID 161 (F): CB 38.425 38.425 39.768 -1.343 RESID 161 (F): H 9.365 9.365 9.161 0.204 RESID 162 (R): N 115.935 115.935 117.503 -1.568 RESID 162 (R): C 177.306 177.306 177.809 -0.503 RESID 162 (R): CA 59.309 59.309 59.077 0.232 RESID 162 (R): CB 28.973 28.973 29.005 -0.032 RESID 162 (R): H 8.955 8.955 8.287 0.668 RESID 163 (D): N 119.341 119.341 120.293 -0.952 RESID 163 (D): C 178.200 178.200 177.715 0.485 RESID 163 (D): CA 56.673 56.673 56.535 0.138 RESID 163 (D): CB 39.404 39.404 40.775 -1.371 RESID 163 (D): H 6.915 6.915 7.729 -0.814 RESID 164 (Y): N 124.517 124.517 121.381 3.136 RESID 164 (Y): C 176.010 176.010 177.149 -1.139 RESID 164 (Y): CA 59.022 59.022 60.989 -1.967 RESID 164 (Y): CB 37.334 37.334 38.258 -0.924 RESID 164 (Y): H 7.449 7.449 7.602 -0.153 RESID 165 (V): N 120.308 120.308 118.738 1.570 RESID 165 (V): C 177.809 177.809 178.048 -0.239 RESID 165 (V): CA 66.119 66.119 66.915 -0.796 RESID 165 (V): CB 30.516 30.516 30.420 0.096 RESID 165 (V): H 8.233 8.233 7.942 0.291 RESID 166 (D): N 118.556 118.556 119.521 -0.965 RESID 166 (D): C 178.967 178.967 178.467 0.500 RESID 166 (D): CA 57.397 57.397 57.519 -0.122 RESID 166 (D): CB 40.402 40.402 40.694 -0.292 RESID 166 (D): H 7.477 7.477 7.768 -0.291 RESID 167 (R): N 119.305 119.305 119.527 -0.222 RESID 167 (R): C 179.130 179.130 178.538 0.592 RESID 167 (R): CA 59.632 59.632 59.610 0.022 RESID 167 (R): CB 29.301 29.301 30.106 -0.805 RESID 167 (R): H 7.763 7.763 7.849 -0.086 RESID 168 (F): N 124.615 124.615 120.411 4.204 RESID 168 (F): CA 61.879 61.879 61.958 -0.079 RESID 168 (F): H 8.964 8.964 8.545 0.419 RESID 193 (N): C 175.073 175.073 173.901 1.172 RESID 193 (N): CA 52.412 52.412 52.247 0.165 RESID 193 (N): CB 37.527 37.527 39.454 -1.927 RESID 194 (A): N 124.930 124.930 122.536 2.394 RESID 194 (A): C 175.707 175.707 177.213 -1.506 RESID 194 (A): CA 51.299 51.299 52.282 -0.983 RESID 194 (A): CB 17.885 17.885 19.613 -1.728 RESID 194 (A): H 7.170 7.170 7.378 -0.208 RESID 195 (N): N 119.594 119.594 119.657 -0.063 RESID 195 (N): C 172.979 172.979 175.424 -2.445 RESID 195 (N): CA 50.967 50.967 52.977 -2.010 RESID 195 (N): CB 34.808 34.808 38.745 -3.937 RESID 195 (N): H 8.983 8.983 8.098 0.885 RESID 196 (P): C 178.957 178.957 177.865 1.092 RESID 196 (P): CA 66.313 66.313 66.156 0.157 RESID 196 (P): CB 31.188 31.188 31.763 -0.575 RESID 197 (D): N 115.874 115.874 115.458 0.416 RESID 197 (D): C 179.114 179.114 178.141 0.973 RESID 197 (D): CA 56.882 56.882 56.716 0.166 RESID 197 (D): CB 40.320 40.320 40.190 0.130 RESID 197 (D): H 7.625 7.625 8.914 -1.289 RESID 198 (C): N 116.924 116.924 117.357 -0.433 RESID 198 (C): C 176.465 176.465 176.253 0.212 RESID 198 (C): CA 63.169 63.169 59.563 3.606 RESID 198 (C): CB 27.167 27.167 27.448 -0.281 RESID 198 (C): H 8.464 8.464 7.407 1.057 RESID 199 (K): N 122.133 122.133 122.364 -0.231 RESID 199 (K): C 178.115 178.115 178.387 -0.272 RESID 199 (K): CA 60.964 60.964 60.228 0.736 RESID 199 (K): CB 31.361 31.361 32.331 -0.970 RESID 199 (K): H 9.412 9.412 8.517 0.895 RESID 200 (T): N 113.262 113.262 112.111 1.151 RESID 200 (T): C 176.415 176.415 176.655 -0.240 RESID 200 (T): CA 66.219 66.219 65.583 0.636 RESID 200 (T): CB 68.297 68.297 68.603 -0.306 RESID 200 (T): H 7.494 7.494 7.650 -0.156 RESID 201 (I): N 122.732 122.732 121.341 1.391 RESID 201 (I): C 178.415 178.415 177.953 0.462 RESID 201 (I): CA 63.967 63.967 64.002 -0.035 RESID 201 (I): CB 37.242 37.242 37.794 -0.551 RESID 201 (I): H 6.728 6.728 7.083 -0.355 RESID 202 (L): N 119.251 119.251 121.086 -1.835 RESID 202 (L): C 180.658 180.658 178.685 1.973 RESID 202 (L): CA 57.064 57.064 57.789 -0.725 RESID 202 (L): CB 40.987 40.987 41.861 -0.875 RESID 202 (L): H 8.385 8.385 8.440 -0.055 RESID 203 (K): N 119.240 119.240 118.199 1.041 RESID 203 (K): C 178.347 178.347 177.146 1.201 RESID 203 (K): CA 58.297 58.297 57.906 0.391 RESID 203 (K): CB 30.704 30.704 32.583 -1.879 RESID 203 (K): H 8.395 8.395 8.409 -0.014 RESID 204 (A): N 120.584 120.584 120.983 -0.399 RESID 204 (A): C 178.811 178.811 177.619 1.192 RESID 204 (A): CA 52.939 52.939 51.789 1.150 RESID 204 (A): CB 17.462 17.462 19.340 -1.878 RESID 204 (A): H 7.115 7.115 7.413 -0.298 RESID 205 (L): N 118.684 118.684 120.425 -1.741 RESID 205 (L): C 178.468 178.468 177.423 1.045 RESID 205 (L): CA 55.890 55.890 54.344 1.546 RESID 205 (L): CB 41.404 41.404 42.411 -1.007 RESID 205 (L): H 7.352 7.352 7.240 0.112 RESID 206 (G): N 104.984 104.984 107.423 -2.439 RESID 206 (G): C 171.732 171.732 174.920 -3.188 RESID 206 (G): CA 43.912 43.912 44.328 -0.416 RESID 206 (G): H 7.381 7.381 8.430 -1.049 RESID 207 (P): C 178.227 178.227 177.581 0.646 RESID 207 (P): CA 63.017 63.017 63.923 -0.906 RESID 207 (P): CB 30.945 30.945 32.111 -1.166 RESID 208 (G): N 110.320 110.320 106.907 3.413 RESID 208 (G): C 174.622 174.622 173.561 1.061 RESID 208 (G): CA 44.911 44.911 44.426 0.485 RESID 208 (G): H 8.686 8.686 8.286 0.400 RESID 209 (A): N 123.707 123.707 125.866 -2.159 RESID 209 (A): C 177.737 177.737 177.522 0.215 RESID 209 (A): CA 52.003 52.003 52.303 -0.300 RESID 209 (A): CB 18.744 18.744 19.342 -0.598 RESID 209 (A): H 7.150 7.150 7.811 -0.661 RESID 210 (T): N 113.619 113.619 116.166 -2.547 RESID 210 (T): C 175.876 175.876 176.250 -0.374 RESID 210 (T): CA 60.024 60.024 60.508 -0.484 RESID 210 (T): CB 70.901 70.901 70.781 0.120 RESID 210 (T): H 8.527 8.527 9.006 -0.479 RESID 211 (L): N 122.955 122.955 124.078 -1.123 RESID 211 (L): C 179.156 179.156 179.208 -0.052 RESID 211 (L): CA 57.708 57.708 58.942 -1.234 RESID 211 (L): CB 40.105 40.105 41.300 -1.195 RESID 211 (L): H 8.744 8.744 8.717 0.027 RESID 212 (E): N 117.895 117.895 118.791 -0.896 RESID 212 (E): C 179.562 179.562 178.953 0.609 RESID 212 (E): CA 59.890 59.890 59.835 0.055 RESID 212 (E): CB 28.175 28.175 29.181 -1.006 RESID 212 (E): H 8.475 8.475 8.885 -0.410 RESID 213 (E): N 120.952 120.952 119.820 1.132 RESID 213 (E): C 180.145 180.145 179.364 0.781 RESID 213 (E): CA 58.972 58.972 59.017 -0.045 RESID 213 (E): CB 28.702 28.702 29.616 -0.914 RESID 213 (E): H 7.697 7.697 7.559 0.138 RESID 214 (M): N 120.336 120.336 119.103 1.233 RESID 214 (M): C 177.479 177.479 178.305 -0.826 RESID 214 (M): CA 59.799 59.799 59.790 0.009 RESID 214 (M): CB 32.189 32.189 32.639 -0.450 RESID 214 (M): H 8.425 8.425 8.422 0.003 RESID 215 (M): N 117.288 117.288 119.211 -1.923 RESID 215 (M): C 179.727 179.727 178.235 1.492 RESID 215 (M): CA 58.940 58.940 58.550 0.390 RESID 215 (M): CB 31.779 31.779 32.260 -0.481 RESID 215 (M): H 8.724 8.724 8.468 0.256 RESID 216 (T): N 117.071 117.071 112.546 4.525 RESID 216 (T): C 176.723 176.723 177.250 -0.527 RESID 216 (T): CA 66.075 66.075 65.218 0.857 RESID 216 (T): CB 68.086 68.086 68.629 -0.543 RESID 216 (T): H 8.249 8.249 8.003 0.246 RESID 217 (A): N 123.326 123.326 124.912 -1.586 RESID 217 (A): C 179.598 179.598 178.773 0.825 RESID 217 (A): CA 54.428 54.428 54.436 -0.008 RESID 217 (A): CB 18.026 18.026 18.484 -0.458 RESID 217 (A): H 7.888 7.888 8.159 -0.271 RESID 218 (C): N 111.345 111.345 116.537 -5.192 RESID 218 (C): C 175.569 175.569 173.959 1.610 RESID 218 (C): CA 59.945 59.945 58.374 1.571 RESID 218 (C): CB 27.627 27.627 27.596 0.031 RESID 218 (C): H 7.323 7.323 7.685 -0.362 RESID 219 (Q): N 122.489 122.489 121.498 0.991 RESID 219 (Q): C 176.515 176.515 176.379 0.136 RESID 219 (Q): CA 57.867 57.867 57.342 0.525 RESID 219 (Q): CB 27.685 27.685 28.950 -1.265 RESID 219 (Q): H 7.449 7.449 7.380 0.069 RESID 220 (G): N 109.961 109.961 114.012 -4.051 RESID 220 (G): C 174.537 174.537 174.037 0.500 RESID 220 (G): CA 44.908 44.908 45.422 -0.514 RESID 220 (G): H 8.537 8.537 8.704 -0.167 N HA C CA CB H RESID 3 (V): 3.008 ----- -0.254 -1.210 -1.326 -0.051 RESID 4 (Q): 0.028 ----- 1.103 -0.057 -1.000 -0.223 RESID 5 (N): 1.780 ----- -0.158 -2.868 -1.426 0.064 RESID 6 (L): -5.168 ----- 1.094 -0.253 -1.611 -0.531 RESID 7 (Q): -1.621 ----- 0.037 0.316 -0.846 -0.526 RESID 8 (G): 1.873 ----- 0.296 -0.050 ----- 0.497 RESID 9 (Q): 1.142 ----- -0.381 -1.176 -0.641 -0.170 RESID 10 (M): -1.232 ----- -0.653 -0.314 -0.742 -0.193 RESID 11 (V): 1.170 ----- 0.142 0.363 -0.295 0.064 RESID 12 (H): 3.395 ----- ----- 2.840 1.341 0.870 RESID 13 (Q): 1.680 ----- -0.988 -0.687 1.181 -0.258 RESID 14 (A): -1.630 ----- 0.357 -0.479 -1.583 -0.133 RESID 15 (I): -0.656 ----- -1.395 -0.113 -1.317 -0.364 RESID 16 (S): -0.485 ----- 0.063 -1.244 -0.805 0.101 RESID 17 (P): ----- ----- 0.811 -0.046 -0.727 ----- RESID 18 (R): 0.310 ----- 1.126 -0.281 -0.615 0.137 RESID 19 (T): 4.203 ----- -0.561 -0.133 -0.749 0.338 RESID 20 (L): -2.266 ----- 0.032 -0.699 -1.402 -0.613 RESID 21 (N): -1.903 ----- -0.092 -0.227 0.349 0.089 RESID 22 (A): -0.969 ----- ----- -0.541 -0.729 -0.292 RESID 23 (W): ----- ----- -2.229 -2.030 ----- ----- RESID 24 (V): -1.100 ----- 0.793 0.320 -0.871 -0.014 RESID 25 (K): -2.772 ----- 0.009 -1.156 -1.540 0.080 RESID 26 (V): ----- ----- -0.523 -1.152 ----- ----- RESID 27 (V): 1.386 ----- 1.254 -0.915 ----- -0.085 RESID 28 (E): 0.645 ----- -0.773 -0.546 -0.602 0.574 RESID 29 (E): -2.025 ----- -0.182 0.003 -0.279 -0.025 RESID 30 (K): -3.801 ----- 1.119 1.122 1.489 0.025 RESID 31 (A): 0.224 ----- -2.648 -1.742 -1.868 0.529 RESID 32 (F): -3.477 ----- 0.209 1.690 -1.372 -0.885 RESID 33 (S): -4.152 ----- -0.826 -1.436 -0.486 -0.436 RESID 34 (P): ----- ----- 0.179 0.381 -0.932 ----- RESID 35 (E): -1.228 ----- -1.287 -0.798 0.196 -0.347 RESID 36 (V): -2.741 ----- -0.722 -1.570 -0.908 0.282 RESID 37 (I): -0.848 ----- 0.415 0.177 -1.472 -0.075 RESID 38 (P): ----- ----- 1.295 -1.067 -1.726 ----- RESID 39 (M): -0.587 ----- -1.195 0.081 -0.735 -0.551 RESID 40 (F): 0.071 ----- 1.123 0.064 -1.121 -0.169 RESID 41 (S): -0.698 ----- -0.804 0.361 ----- 0.298 RESID 42 (A): -2.109 ----- 0.225 -0.547 -1.029 0.062 RESID 43 (L): ----- ----- -1.445 -1.127 ----- ----- RESID 44 (S): -2.512 ----- 0.301 -0.223 0.234 -0.425 RESID 45 (E): 3.069 ----- 0.661 0.552 -0.661 -0.234 RESID 46 (G): 5.000 ----- 0.399 0.254 ----- 0.617 RESID 47 (A): -4.257 ----- 1.245 0.713 -0.047 -0.016 RESID 48 (T): -6.388 ----- 0.095 -0.169 0.268 0.656 RESID 49 (P): ----- ----- -1.734 0.485 -1.882 ----- RESID 50 (Q): -0.695 ----- 0.971 0.836 0.152 0.080 RESID 51 (D): 0.384 ----- -0.740 -0.035 0.181 0.319 RESID 52 (L): 0.360 ----- -0.133 -0.249 -2.425 -0.268 RESID 53 (N): 1.117 ----- 0.617 0.001 -1.734 0.198 RESID 54 (T): 2.013 ----- 0.369 -0.327 -1.007 0.321 RESID 55 (M): 0.488 ----- 0.626 2.043 0.172 -0.008 RESID 56 (L): 1.496 ----- -0.545 0.333 -1.209 0.546 RESID 57 (N): -1.662 ----- -0.646 -1.689 -1.097 -0.226 RESID 58 (T): -3.842 ----- -0.548 -1.903 -0.359 -0.252 RESID 59 (V): 5.278 ----- -0.379 2.286 -1.301 -0.219 RESID 60 (G): 2.626 ----- -0.810 -2.337 ----- 0.665 RESID 61 (G): 1.036 ----- -1.419 -0.969 ----- -0.052 RESID 62 (H): -2.755 ----- ----- -0.293 0.376 0.662 RESID 63 (Q): -5.412 ----- 1.546 0.323 -1.434 0.386 RESID 64 (A): 0.281 ----- 1.533 -0.026 -0.899 0.152 RESID 65 (A): 1.527 ----- 0.226 -0.511 -0.969 -0.075 RESID 66 (M): -2.911 ----- 1.068 -2.902 -2.952 -0.212 RESID 67 (Q): 2.281 ----- -0.022 -0.363 -1.683 0.002 RESID 68 (M): -0.994 ----- 1.365 -0.873 -0.876 -0.069 RESID 69 (L): 3.651 ----- -0.462 0.725 -0.621 -0.060 RESID 70 (K): -0.464 ----- 0.439 -0.105 -0.932 0.008 RESID 71 (E): 1.179 ----- 0.371 -0.459 -0.876 0.248 RESID 72 (T): 0.705 ----- -0.700 -0.578 -0.274 0.047 RESID 73 (I): 0.940 ----- -0.758 -0.589 -0.846 -0.330 RESID 74 (N): -1.111 ----- 1.470 -0.987 -1.335 -0.398 RESID 75 (E): 2.093 ----- 0.786 -0.605 -1.057 0.059 RESID 76 (E): 2.088 ----- 0.891 -0.680 -2.287 -0.016 RESID 77 (A): 2.876 ----- -0.281 -0.558 -1.443 0.275 RESID 78 (A): -1.045 ----- 1.643 -0.527 -1.592 -0.214 RESID 79 (E): 2.455 ----- -0.089 -0.834 -1.529 0.088 RESID 80 (W): -0.826 ----- 1.787 0.739 -0.927 -0.340 RESID 81 (D): 1.962 ----- -0.035 -0.101 -0.862 0.004 RESID 82 (R): 1.734 ----- -0.017 0.564 -0.617 0.416 RESID 83 (L): -1.406 ----- -0.398 -1.523 -1.445 -0.355 RESID 84 (H): 1.846 ----- ----- -0.080 -2.404 -0.292 RESID 85 (P): ----- ----- 1.148 0.168 -1.407 ----- RESID 86 (V): -0.704 ----- 0.335 -1.447 -0.704 -0.150 RESID 87 (H): -2.487 ----- ----- 0.061 -1.286 -0.072 RESID 88 (A): -0.553 ----- -0.902 -0.610 -0.735 -0.267 RESID 89 (G): 0.815 ----- -1.522 -0.639 ----- 0.023 RESID 90 (P): ----- ----- 0.816 -0.261 -1.194 ----- RESID 91 (I): 4.404 ----- 0.272 -0.742 -1.096 0.197 RESID 92 (A): 0.862 ----- -2.263 -0.572 -1.236 -0.189 RESID 93 (P): ----- ----- 1.025 -0.935 -1.248 ----- RESID 94 (G): 8.584 ----- 0.488 0.031 ----- 0.476 RESID 95 (Q): 1.227 ----- -0.107 0.106 -2.149 -0.116 RESID 96 (M): 1.893 ----- 0.198 0.780 -0.687 0.156 RESID 97 (R): -1.821 ----- -1.088 -1.830 -2.325 0.074 RESID 98 (E): -2.807 ----- -0.207 -0.163 -0.117 -0.075 RESID 99 (P): ----- ----- 0.508 0.238 ----- ----- RESID 100 (R): 1.517 ----- 0.075 -2.750 -2.498 1.179 RESID 101 (G): 8.657 ----- 0.019 0.443 ----- 2.335 RESID 102 (S): -0.814 ----- 0.708 -1.398 -1.405 0.578 RESID 103 (D): 0.612 ----- 1.645 -0.809 0.267 -0.098 RESID 104 (I): 6.757 ----- -3.719 0.978 -1.645 -0.130 RESID 105 (A): -5.667 ----- -0.329 -1.473 -1.548 -0.650 RESID 106 (G): -4.312 ----- -1.757 -0.812 ----- -0.369 RESID 107 (T): -1.835 ----- 1.419 -1.398 -0.879 0.167 RESID 108 (T): -9.263 ----- 0.208 -1.726 -0.776 -0.485 RESID 109 (S): -3.060 ----- 0.428 -2.479 -0.170 -0.565 RESID 110 (T): 0.342 ----- 0.246 -1.279 0.296 0.416 RESID 111 (L): -0.122 ----- 0.035 -0.667 -1.211 0.235 RESID 112 (Q): -0.732 ----- 0.891 -0.030 -0.922 -0.594 RESID 113 (E): 1.003 ----- -1.283 -0.707 -0.855 -0.144 RESID 114 (Q): -1.181 ----- -0.406 0.139 -2.006 -0.226 RESID 115 (I): -1.596 ----- 1.402 0.163 -0.372 -0.075 RESID 116 (G): 3.122 ----- 0.480 -0.069 ----- -0.021 RESID 117 (W): 1.047 ----- 0.621 2.903 -2.822 0.467 RESID 118 (M): -1.630 ----- 0.110 0.607 1.558 0.071 RESID 119 (T): -2.738 ----- -0.866 -0.849 0.109 0.018 RESID 120 (H): 1.064 ----- ----- 0.242 -3.120 -0.578 RESID 121 (N): 0.346 ----- -0.812 -1.262 0.572 -0.032 RESID 123 (P): ----- ----- 1.472 0.445 -0.493 ----- RESID 124 (I): 0.765 ----- 1.497 1.497 -0.822 -0.463 RESID 125 (P): ----- ----- -0.255 0.348 -2.005 ----- RESID 126 (V): -2.505 ----- -0.605 -0.493 -0.987 0.947 RESID 127 (G): -1.711 ----- -0.903 -0.454 ----- -0.689 RESID 128 (E): -0.415 ----- 0.796 -1.144 -1.039 -0.078 RESID 129 (I): 1.448 ----- -1.135 -0.118 -0.503 0.066 RESID 130 (Y): -2.273 ----- 1.180 -4.026 -1.957 -0.449 RESID 131 (K): -2.699 ----- -0.855 0.230 -1.064 0.092 RESID 132 (R): -1.530 ----- 0.402 -0.134 -1.711 -0.313 RESID 133 (W): 3.677 ----- -0.539 -0.838 -0.114 0.311 RESID 134 (I): -0.675 ----- -0.079 -0.851 -0.613 0.444 RESID 135 (I): 1.529 ----- 0.352 0.357 -1.146 0.570 RESID 136 (L): 1.992 ----- 1.817 0.338 -1.110 -0.034 RESID 137 (G): 1.509 ----- -0.592 -0.112 ----- 0.095 RESID 138 (L): 0.504 ----- 0.197 -0.216 -0.641 0.976 RESID 139 (N): 0.560 ----- 0.456 0.044 0.216 0.257 RESID 140 (K): -0.734 ----- -0.081 0.151 -0.782 -0.068 RESID 141 (I): 0.948 ----- -0.067 -0.503 -0.866 -0.119 RESID 142 (V): 0.110 ----- 1.188 -0.589 -0.499 0.170 RESID 143 (R): -0.087 ----- -0.341 -0.311 -0.729 -0.566 RESID 144 (M): 0.124 ----- ----- 0.223 -0.286 0.104 RESID 150 (I): ----- ----- -1.682 -9.828 ----- ----- RESID 151 (L): 1.692 ----- 1.242 0.590 -1.891 0.041 RESID 152 (D): -0.307 ----- ----- 0.932 -4.036 -0.067 RESID 154 (R): ----- ----- 0.616 -0.461 -1.971 ----- RESID 155 (Q): 1.602 ----- 2.193 -0.571 -3.133 -0.047 RESID 156 (G): 4.418 ----- -1.516 1.615 ----- 1.280 RESID 157 (P): ----- ----- -0.037 0.522 ----- ----- RESID 158 (K): 0.839 ----- -0.152 -1.533 -1.648 0.516 RESID 159 (E): 2.763 ----- -0.246 -0.911 1.292 -0.611 RESID 160 (P): ----- ----- 0.291 -0.215 -0.628 ----- RESID 161 (F): 3.331 ----- -0.090 0.192 -1.343 0.204 RESID 162 (R): -1.568 ----- -0.503 0.232 -0.032 0.668 RESID 163 (D): -0.952 ----- 0.485 0.138 -1.371 -0.814 RESID 164 (Y): 3.136 ----- -1.139 -1.967 -0.924 -0.153 RESID 165 (V): 1.570 ----- -0.239 -0.796 0.096 0.291 RESID 166 (D): -0.965 ----- 0.500 -0.122 -0.292 -0.291 RESID 167 (R): -0.222 ----- 0.592 0.022 -0.805 -0.086 RESID 168 (F): 4.204 ----- ----- -0.079 ----- 0.419 RESID 193 (N): ----- ----- 1.172 0.165 -1.927 ----- RESID 194 (A): 2.394 ----- -1.506 -0.983 -1.728 -0.208 RESID 195 (N): -0.063 ----- -2.445 -2.010 -3.937 0.885 RESID 196 (P): ----- ----- 1.092 0.157 -0.575 ----- RESID 197 (D): 0.416 ----- 0.973 0.166 0.130 -1.289 RESID 198 (C): -0.433 ----- 0.212 3.606 -0.281 1.057 RESID 199 (K): -0.231 ----- -0.272 0.736 -0.970 0.895 RESID 200 (T): 1.151 ----- -0.240 0.636 -0.306 -0.156 RESID 201 (I): 1.391 ----- 0.462 -0.035 -0.551 -0.355 RESID 202 (L): -1.835 ----- 1.973 -0.725 -0.875 -0.055 RESID 203 (K): 1.041 ----- 1.201 0.391 -1.879 -0.014 RESID 204 (A): -0.399 ----- 1.192 1.150 -1.878 -0.298 RESID 205 (L): -1.741 ----- 1.045 1.546 -1.007 0.112 RESID 206 (G): -2.439 ----- -3.188 -0.416 ----- -1.049 RESID 207 (P): ----- ----- 0.646 -0.906 -1.166 ----- RESID 208 (G): 3.413 ----- 1.061 0.485 ----- 0.400 RESID 209 (A): -2.159 ----- 0.215 -0.300 -0.598 -0.661 RESID 210 (T): -2.547 ----- -0.374 -0.484 0.120 -0.479 RESID 211 (L): -1.123 ----- -0.052 -1.234 -1.195 0.027 RESID 212 (E): -0.896 ----- 0.609 0.055 -1.006 -0.410 RESID 213 (E): 1.132 ----- 0.781 -0.045 -0.914 0.138 RESID 214 (M): 1.233 ----- -0.826 0.009 -0.450 0.003 RESID 215 (M): -1.923 ----- 1.492 0.390 -0.481 0.256 RESID 216 (T): 4.525 ----- -0.527 0.857 -0.543 0.246 RESID 217 (A): -1.586 ----- 0.825 -0.008 -0.458 -0.271 RESID 218 (C): -5.192 ----- 1.610 1.571 0.031 -0.362 RESID 219 (Q): 0.991 ----- 0.136 0.525 -1.265 0.069 RESID 220 (G): -4.051 ----- 0.500 -0.514 ----- -0.167 DATA CS_STAT_INFO N RMS: 2.585 ppm Count: 168 Average Difference: -0.044 +/- 2.592 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.997 ppm Count: 179 Average Difference: -0.073 +/- 0.997 ppm DATA CS_STAT_INFO CA RMS: 1.260 ppm Count: 188 Average Difference: 0.313 +/- 1.224 ppm DATA CS_STAT_INFO CB RMS: 1.336 ppm Count: 164 Average Difference: 0.963 +/- 0.928 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 168 Average Difference: -0.018 +/- 0.452 ppm ############################################################################ For conformer 100: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.797 121.797 117.176 4.621 RESID 2 (I): C 175.076 175.076 174.691 0.385 RESID 2 (I): CA 60.065 60.065 59.843 0.222 RESID 2 (I): CB 36.922 36.922 41.168 -4.246 RESID 2 (I): H 8.833 8.833 8.065 0.768 RESID 3 (V): N 123.386 123.386 123.549 -0.163 RESID 3 (V): C 173.600 173.600 174.625 -1.025 RESID 3 (V): CA 58.889 58.889 60.263 -1.374 RESID 3 (V): CB 34.329 34.329 36.659 -2.330 RESID 3 (V): H 8.866 8.866 9.017 -0.151 RESID 4 (Q): N 122.509 122.509 121.527 0.982 RESID 4 (Q): C 176.878 176.878 175.761 1.117 RESID 4 (Q): CA 54.598 54.598 54.371 0.227 RESID 4 (Q): CB 29.830 29.830 29.872 -0.042 RESID 4 (Q): H 8.295 8.295 8.440 -0.145 RESID 5 (N): N 124.919 124.919 121.991 2.928 RESID 5 (N): C 177.265 177.265 177.723 -0.458 RESID 5 (N): CA 50.735 50.735 53.354 -2.619 RESID 5 (N): CB 38.044 38.044 39.683 -1.639 RESID 5 (N): H 8.826 8.826 8.758 0.068 RESID 6 (L): N 119.054 119.054 123.827 -4.773 RESID 6 (L): C 178.117 178.117 177.557 0.560 RESID 6 (L): CA 57.091 57.091 57.010 0.081 RESID 6 (L): CB 40.486 40.486 40.795 -0.309 RESID 6 (L): H 8.122 8.122 8.645 -0.523 RESID 7 (Q): N 116.418 116.418 118.228 -1.810 RESID 7 (Q): C 176.219 176.219 176.432 -0.213 RESID 7 (Q): CA 55.744 55.744 55.822 -0.078 RESID 7 (Q): CB 27.704 27.704 28.700 -0.996 RESID 7 (Q): H 7.508 7.508 7.960 -0.452 RESID 8 (G): N 108.195 108.195 107.478 0.717 RESID 8 (G): C 174.173 174.173 174.389 -0.216 RESID 8 (G): CA 44.989 44.989 44.950 0.039 RESID 8 (G): H 8.030 8.030 7.756 0.274 RESID 9 (Q): N 120.479 120.479 120.364 0.115 RESID 9 (Q): C 175.131 175.131 175.895 -0.764 RESID 9 (Q): CA 53.889 53.889 55.147 -1.258 RESID 9 (Q): CB 28.735 28.735 29.334 -0.599 RESID 9 (Q): H 7.856 7.856 7.748 0.108 RESID 10 (M): N 121.290 121.290 122.254 -0.964 RESID 10 (M): C 175.928 175.928 175.915 0.013 RESID 10 (M): CA 53.759 53.759 53.886 -0.127 RESID 10 (M): CB 30.347 30.347 30.936 -0.589 RESID 10 (M): H 8.403 8.403 8.438 -0.035 RESID 11 (V): N 120.364 120.364 117.834 2.530 RESID 11 (V): C 174.208 174.208 174.541 -0.333 RESID 11 (V): CA 59.235 59.235 59.035 0.200 RESID 11 (V): CB 34.606 34.606 34.701 -0.095 RESID 11 (V): H 9.036 9.036 9.020 0.016 RESID 12 (H): N 121.877 121.877 118.459 3.418 RESID 12 (H): CA 56.827 56.827 53.715 3.112 RESID 12 (H): CB 31.713 31.713 30.280 1.433 RESID 12 (H): H 8.642 8.642 7.748 0.894 RESID 13 (Q): N 126.102 126.102 124.386 1.716 RESID 13 (Q): C 173.703 173.703 174.689 -0.986 RESID 13 (Q): CA 53.626 53.626 54.503 -0.877 RESID 13 (Q): CB 31.524 31.524 30.359 1.165 RESID 13 (Q): H 7.905 7.905 8.166 -0.261 RESID 14 (A): N 125.798 125.798 126.454 -0.656 RESID 14 (A): C 178.115 178.115 177.847 0.268 RESID 14 (A): CA 51.739 51.739 52.170 -0.431 RESID 14 (A): CB 18.009 18.009 19.581 -1.572 RESID 14 (A): H 8.248 8.248 8.366 -0.118 RESID 15 (I): N 121.853 121.853 122.430 -0.577 RESID 15 (I): C 174.670 174.670 176.836 -2.166 RESID 15 (I): CA 61.604 61.604 61.040 0.564 RESID 15 (I): CB 37.613 37.613 37.283 0.330 RESID 15 (I): H 8.207 8.207 8.496 -0.289 RESID 16 (S): N 123.681 123.681 122.408 1.273 RESID 16 (S): C 174.298 174.298 174.276 0.022 RESID 16 (S): CA 55.823 55.823 56.855 -1.032 RESID 16 (S): CB 63.057 63.057 64.208 -1.151 RESID 16 (S): H 8.391 8.391 8.455 -0.064 RESID 17 (P): C 178.827 178.827 177.805 1.022 RESID 17 (P): CA 65.038 65.038 65.177 -0.139 RESID 17 (P): CB 31.142 31.142 31.742 -0.600 RESID 18 (R): N 116.467 116.467 116.693 -0.226 RESID 18 (R): C 179.351 179.351 177.928 1.423 RESID 18 (R): CA 58.853 58.853 59.846 -0.993 RESID 18 (R): CB 28.926 28.926 29.043 -0.117 RESID 18 (R): H 7.914 7.914 7.685 0.229 RESID 19 (T): N 119.838 119.838 118.230 1.608 RESID 19 (T): C 175.796 175.796 176.473 -0.677 RESID 19 (T): CA 65.919 65.919 66.860 -0.941 RESID 19 (T): CB 67.762 67.762 68.339 -0.577 RESID 19 (T): H 7.620 7.620 7.305 0.315 RESID 20 (L): N 121.383 121.383 122.382 -0.999 RESID 20 (L): C 178.591 178.591 178.271 0.320 RESID 20 (L): CA 57.802 57.802 58.803 -1.001 RESID 20 (L): CB 40.426 40.426 42.051 -1.625 RESID 20 (L): H 7.963 7.963 8.479 -0.516 RESID 21 (N): N 116.284 116.284 117.701 -1.417 RESID 21 (N): C 177.526 177.526 177.496 0.030 RESID 21 (N): CA 55.679 55.679 56.265 -0.586 RESID 21 (N): CB 37.657 37.657 38.151 -0.494 RESID 21 (N): H 8.518 8.518 8.382 0.136 RESID 22 (A): N 122.464 122.464 123.378 -0.914 RESID 22 (A): CA 54.486 54.486 55.020 -0.534 RESID 22 (A): CB 17.409 17.409 18.065 -0.656 RESID 22 (A): H 7.686 7.686 8.007 -0.321 RESID 23 (W): C 175.906 175.906 178.026 -2.120 RESID 23 (W): CA 58.118 58.118 60.150 -2.032 RESID 24 (V): N 118.364 118.364 114.376 3.988 RESID 24 (V): C 178.306 178.306 177.584 0.722 RESID 24 (V): CA 66.121 66.121 65.397 0.724 RESID 24 (V): CB 30.675 30.675 31.246 -0.571 RESID 24 (V): H 8.211 8.211 8.126 0.085 RESID 25 (K): N 118.058 118.058 121.337 -3.279 RESID 25 (K): C 178.704 178.704 178.674 0.030 RESID 25 (K): CA 58.386 58.386 59.503 -1.117 RESID 25 (K): CB 30.792 30.792 32.533 -1.741 RESID 25 (K): H 7.664 7.664 7.484 0.180 RESID 26 (V): C 177.469 177.469 177.832 -0.363 RESID 26 (V): CA 65.601 65.601 66.795 -1.194 RESID 27 (V): N 120.450 120.450 118.767 1.683 RESID 27 (V): C 179.017 179.017 177.766 1.251 RESID 27 (V): CA 65.332 65.332 65.957 -0.625 RESID 27 (V): H 7.267 7.267 7.378 -0.111 RESID 28 (E): N 120.013 120.013 119.008 1.005 RESID 28 (E): C 178.548 178.548 179.337 -0.789 RESID 28 (E): CA 58.829 58.829 59.471 -0.643 RESID 28 (E): CB 28.996 28.996 29.462 -0.466 RESID 28 (E): H 8.152 8.152 7.596 0.556 RESID 29 (E): N 116.341 116.341 118.272 -1.931 RESID 29 (E): C 178.425 178.425 178.696 -0.271 RESID 29 (E): CA 58.074 58.074 58.073 0.001 RESID 29 (E): CB 29.963 29.963 30.474 -0.511 RESID 29 (E): H 8.016 8.016 8.049 -0.033 RESID 30 (K): N 115.917 115.917 119.461 -3.544 RESID 30 (K): C 176.723 176.723 175.719 1.004 RESID 30 (K): CA 54.979 54.979 54.045 0.934 RESID 30 (K): CB 31.428 31.428 29.879 1.549 RESID 30 (K): H 8.305 8.305 8.280 0.025 RESID 31 (A): N 123.568 123.568 123.445 0.123 RESID 31 (A): C 174.002 174.002 176.756 -2.754 RESID 31 (A): CA 52.659 52.659 54.465 -1.806 RESID 31 (A): CB 16.561 16.561 18.539 -1.978 RESID 31 (A): H 7.776 7.776 7.303 0.473 RESID 32 (F): N 113.734 113.734 116.978 -3.244 RESID 32 (F): C 174.655 174.655 174.726 -0.071 RESID 32 (F): CA 57.609 57.609 55.925 1.684 RESID 32 (F): CB 36.684 36.684 38.291 -1.607 RESID 32 (F): H 7.165 7.165 8.227 -1.062 RESID 33 (S): N 114.771 114.771 118.826 -4.055 RESID 33 (S): C 173.330 173.330 174.601 -1.271 RESID 33 (S): CA 56.575 56.575 57.366 -0.791 RESID 33 (S): CB 62.710 62.710 63.383 -0.673 RESID 33 (S): H 7.103 7.103 7.548 -0.445 RESID 34 (P): C 178.587 178.587 178.415 0.172 RESID 34 (P): CA 65.758 65.758 65.474 0.284 RESID 34 (P): CB 30.853 30.853 31.852 -0.999 RESID 35 (E): N 116.146 116.146 116.506 -0.360 RESID 35 (E): C 177.344 177.344 178.521 -1.177 RESID 35 (E): CA 58.325 58.325 59.207 -0.882 RESID 35 (E): CB 28.896 28.896 28.668 0.228 RESID 35 (E): H 8.524 8.524 8.807 -0.283 RESID 36 (V): N 117.234 117.234 119.920 -2.686 RESID 36 (V): C 176.812 176.812 177.316 -0.504 RESID 36 (V): CA 64.662 64.662 65.783 -1.121 RESID 36 (V): CB 30.815 30.815 31.865 -1.050 RESID 36 (V): H 8.182 8.182 7.937 0.245 RESID 37 (I): N 119.576 119.576 120.630 -1.054 RESID 37 (I): C 175.364 175.364 174.891 0.473 RESID 37 (I): CA 67.294 67.294 67.172 0.122 RESID 37 (I): CB 34.073 34.073 35.540 -1.467 RESID 37 (I): H 7.438 7.438 7.588 -0.150 RESID 38 (P): C 180.208 180.208 179.080 1.128 RESID 38 (P): CA 64.949 64.949 65.985 -1.036 RESID 38 (P): CB 29.647 29.647 31.617 -1.970 RESID 39 (M): N 116.366 116.366 117.212 -0.846 RESID 39 (M): C 177.328 177.328 178.197 -0.869 RESID 39 (M): CA 57.774 57.774 58.501 -0.727 RESID 39 (M): CB 31.107 31.107 32.184 -1.077 RESID 39 (M): H 7.018 7.018 7.557 -0.539 RESID 40 (F): N 120.980 120.980 120.654 0.326 RESID 40 (F): C 178.739 178.739 177.091 1.648 RESID 40 (F): CA 61.458 61.458 61.569 -0.112 RESID 40 (F): CB 37.615 37.615 38.978 -1.363 RESID 40 (F): H 8.748 8.748 8.850 -0.102 RESID 41 (S): N 114.837 114.837 115.134 -0.297 RESID 41 (S): C 175.784 175.784 176.668 -0.884 RESID 41 (S): CA 61.979 61.979 61.355 0.624 RESID 41 (S): H 8.327 8.327 8.138 0.189 RESID 42 (A): N 122.409 122.409 125.367 -2.958 RESID 42 (A): C 180.423 180.423 180.196 0.227 RESID 42 (A): CA 54.191 54.191 54.562 -0.371 RESID 42 (A): CB 17.418 17.418 18.663 -1.245 RESID 42 (A): H 7.703 7.703 7.569 0.134 RESID 43 (L): C 176.663 176.663 178.542 -1.879 RESID 43 (L): CA 55.701 55.701 56.977 -1.276 RESID 44 (S): N 109.630 109.630 112.696 -3.066 RESID 44 (S): C 174.789 174.789 173.511 1.278 RESID 44 (S): CA 57.060 57.060 57.684 -0.623 RESID 44 (S): CB 62.801 62.801 62.647 0.154 RESID 44 (S): H 7.083 7.083 7.561 -0.478 RESID 45 (E): N 125.573 125.573 121.213 4.360 RESID 45 (E): C 178.209 178.209 177.045 1.164 RESID 45 (E): CA 57.828 57.828 57.524 0.304 RESID 45 (E): CB 28.286 28.286 29.666 -1.380 RESID 45 (E): H 7.005 7.005 7.030 -0.025 RESID 46 (G): N 115.883 115.883 111.271 4.612 RESID 46 (G): C 174.335 174.335 174.275 0.060 RESID 46 (G): CA 45.438 45.438 44.922 0.516 RESID 46 (G): H 9.218 9.218 8.445 0.773 RESID 47 (A): N 120.289 120.289 124.687 -4.398 RESID 47 (A): C 178.457 178.457 177.049 1.408 RESID 47 (A): CA 52.699 52.699 52.065 0.634 RESID 47 (A): CB 19.300 19.300 19.515 -0.215 RESID 47 (A): H 7.425 7.425 7.456 -0.031 RESID 48 (T): N 109.456 109.456 116.187 -6.731 RESID 48 (T): C 174.625 174.625 174.508 0.117 RESID 48 (T): CA 59.497 59.497 60.344 -0.848 RESID 48 (T): CB 68.913 68.913 68.487 0.426 RESID 48 (T): H 8.714 8.714 8.102 0.612 RESID 49 (P): C 176.943 176.943 178.424 -1.481 RESID 49 (P): CA 66.751 66.751 66.228 0.523 RESID 49 (P): CB 29.736 29.736 31.628 -1.892 RESID 50 (Q): N 116.430 116.430 117.385 -0.955 RESID 50 (Q): C 178.919 178.919 178.265 0.654 RESID 50 (Q): CA 59.693 59.693 58.989 0.704 RESID 50 (Q): CB 28.084 28.084 28.301 -0.217 RESID 50 (Q): H 8.343 8.343 7.986 0.357 RESID 51 (D): N 120.777 120.777 120.743 0.034 RESID 51 (D): C 178.224 178.224 178.879 -0.655 RESID 51 (D): CA 57.243 57.243 57.227 0.016 RESID 51 (D): CB 40.659 40.659 40.493 0.166 RESID 51 (D): H 7.911 7.911 7.636 0.275 RESID 52 (L): N 120.348 120.348 119.669 0.679 RESID 52 (L): C 178.982 178.982 179.131 -0.149 RESID 52 (L): CA 57.719 57.719 58.315 -0.595 RESID 52 (L): CB 39.370 39.370 41.809 -2.439 RESID 52 (L): H 8.047 8.047 8.265 -0.218 RESID 53 (N): N 118.184 118.184 117.408 0.776 RESID 53 (N): C 178.149 178.149 177.668 0.481 RESID 53 (N): CA 56.040 56.040 56.660 -0.620 RESID 53 (N): CB 36.716 36.716 38.564 -1.848 RESID 53 (N): H 8.598 8.598 8.365 0.233 RESID 54 (T): N 120.221 120.221 118.359 1.862 RESID 54 (T): C 177.093 177.093 176.497 0.596 RESID 54 (T): CA 66.747 66.747 66.756 -0.009 RESID 54 (T): CB 67.605 67.605 68.718 -1.113 RESID 54 (T): H 8.376 8.376 8.007 0.369 RESID 55 (M): N 120.351 120.351 119.984 0.367 RESID 55 (M): C 179.471 179.471 179.415 0.056 RESID 55 (M): CA 59.922 59.922 58.154 1.768 RESID 55 (M): CB 32.091 32.091 31.968 0.123 RESID 55 (M): H 7.899 7.899 7.991 -0.092 RESID 56 (L): N 121.056 121.056 119.900 1.156 RESID 56 (L): C 178.977 178.977 179.555 -0.578 RESID 56 (L): CA 57.792 57.792 57.477 0.315 RESID 56 (L): CB 40.223 40.223 41.456 -1.233 RESID 56 (L): H 8.531 8.531 8.044 0.487 RESID 57 (N): N 116.462 116.462 117.877 -1.415 RESID 57 (N): C 177.102 177.102 177.838 -0.736 RESID 57 (N): CA 54.773 54.773 55.933 -1.160 RESID 57 (N): CB 37.592 37.592 38.558 -0.966 RESID 57 (N): H 8.376 8.376 8.605 -0.229 RESID 58 (T): N 111.759 111.759 114.909 -3.150 RESID 58 (T): C 174.958 174.958 175.647 -0.689 RESID 58 (T): CA 63.640 63.640 65.054 -1.414 RESID 58 (T): CB 69.069 69.069 69.320 -0.251 RESID 58 (T): H 7.485 7.485 7.754 -0.269 RESID 59 (V): N 120.111 120.111 116.269 3.842 RESID 59 (V): C 175.994 175.994 176.255 -0.261 RESID 59 (V): CA 62.564 62.564 59.695 2.869 RESID 59 (V): CB 30.523 30.523 30.800 -0.277 RESID 59 (V): H 7.304 7.304 7.564 -0.260 RESID 60 (G): N 113.268 113.268 111.067 2.201 RESID 60 (G): C 174.472 174.472 175.204 -0.732 RESID 60 (G): CA 44.892 44.892 47.159 -2.267 RESID 60 (G): H 8.192 8.192 7.452 0.740 RESID 61 (G): N 108.982 108.982 107.850 1.132 RESID 61 (G): C 173.931 173.931 175.301 -1.370 RESID 61 (G): CA 44.891 44.891 45.856 -0.965 RESID 61 (G): H 8.208 8.208 8.235 -0.027 RESID 62 (H): N 119.366 119.366 122.204 -2.838 RESID 62 (H): CA 55.375 55.375 55.640 -0.265 RESID 62 (H): CB 28.338 28.338 27.773 0.565 RESID 62 (H): H 8.250 8.250 7.589 0.661 RESID 63 (Q): N 120.109 120.109 124.223 -4.114 RESID 63 (Q): C 178.616 178.616 177.481 1.135 RESID 63 (Q): CA 60.120 60.120 59.703 0.417 RESID 63 (Q): CB 27.520 27.520 28.878 -1.358 RESID 63 (Q): H 8.314 8.314 7.920 0.394 RESID 64 (A): N 122.074 122.074 121.965 0.109 RESID 64 (A): C 180.645 180.645 178.990 1.655 RESID 64 (A): CA 54.781 54.781 54.731 0.050 RESID 64 (A): CB 16.830 16.830 18.102 -1.272 RESID 64 (A): H 8.641 8.641 8.381 0.260 RESID 65 (A): N 122.037 122.037 120.490 1.547 RESID 65 (A): C 179.165 179.165 178.918 0.247 RESID 65 (A): CA 54.300 54.300 54.794 -0.494 RESID 65 (A): CB 17.403 17.403 18.339 -0.936 RESID 65 (A): H 7.947 7.947 7.968 -0.021 RESID 66 (M): N 115.905 115.905 118.784 -2.879 RESID 66 (M): C 179.427 179.427 178.358 1.069 RESID 66 (M): CA 56.210 56.210 59.121 -2.911 RESID 66 (M): CB 29.680 29.680 32.635 -2.955 RESID 66 (M): H 8.328 8.328 8.524 -0.196 RESID 67 (Q): N 120.620 120.620 118.516 2.104 RESID 67 (Q): C 178.381 178.381 178.609 -0.228 RESID 67 (Q): CA 58.494 58.494 59.054 -0.560 RESID 67 (Q): CB 26.902 26.902 28.635 -1.733 RESID 67 (Q): H 8.177 8.177 8.209 -0.032 RESID 68 (M): N 119.708 119.708 118.580 1.128 RESID 68 (M): C 179.669 179.669 178.947 0.722 RESID 68 (M): CA 58.422 58.422 57.335 1.087 RESID 68 (M): CB 31.717 31.717 31.924 -0.207 RESID 68 (M): H 7.565 7.565 7.725 -0.160 RESID 69 (L): N 123.233 123.233 119.974 3.259 RESID 69 (L): C 178.454 178.454 178.998 -0.544 RESID 69 (L): CA 58.509 58.509 58.077 0.432 RESID 69 (L): CB 40.712 40.712 41.147 -0.435 RESID 69 (L): H 8.292 8.292 8.487 -0.195 RESID 70 (K): N 119.545 119.545 120.289 -0.744 RESID 70 (K): C 178.891 178.891 178.797 0.094 RESID 70 (K): CA 59.369 59.369 60.382 -1.013 RESID 70 (K): CB 30.800 30.800 32.341 -1.541 RESID 70 (K): H 8.309 8.309 8.414 -0.105 RESID 71 (E): N 119.052 119.052 117.959 1.093 RESID 71 (E): C 179.463 179.463 179.496 -0.033 RESID 71 (E): CA 59.085 59.085 59.684 -0.600 RESID 71 (E): CB 28.395 28.395 29.314 -0.919 RESID 71 (E): H 8.167 8.167 8.003 0.164 RESID 72 (T): N 117.959 117.959 117.646 0.313 RESID 72 (T): C 175.916 175.916 176.642 -0.726 RESID 72 (T): CA 66.929 66.929 67.071 -0.142 RESID 72 (T): CB 68.245 68.245 68.708 -0.463 RESID 72 (T): H 7.798 7.798 7.733 0.065 RESID 73 (I): N 122.304 122.304 121.564 0.740 RESID 73 (I): C 176.862 176.862 177.731 -0.869 RESID 73 (I): CA 65.578 65.578 66.204 -0.626 RESID 73 (I): CB 37.005 37.005 37.838 -0.833 RESID 73 (I): H 8.264 8.264 8.626 -0.362 RESID 74 (N): N 116.969 116.969 118.150 -1.181 RESID 74 (N): C 178.642 178.642 177.228 1.414 RESID 74 (N): CA 55.608 55.608 56.620 -1.012 RESID 74 (N): CB 36.993 36.993 38.350 -1.357 RESID 74 (N): H 8.168 8.168 8.602 -0.434 RESID 75 (E): N 122.119 122.119 120.411 1.708 RESID 75 (E): C 179.549 179.549 178.575 0.974 RESID 75 (E): CA 58.922 58.922 59.188 -0.266 RESID 75 (E): CB 28.408 28.408 29.378 -0.970 RESID 75 (E): H 7.917 7.917 7.882 0.035 RESID 76 (E): N 120.864 120.864 119.223 1.641 RESID 76 (E): C 179.419 179.419 178.380 1.039 RESID 76 (E): CA 57.666 57.666 58.496 -0.830 RESID 76 (E): CB 26.090 26.090 28.863 -2.773 RESID 76 (E): H 8.093 8.093 8.096 -0.003 RESID 77 (A): N 124.313 124.313 121.120 3.193 RESID 77 (A): C 178.886 178.886 179.558 -0.672 RESID 77 (A): CA 54.409 54.409 54.951 -0.542 RESID 77 (A): CB 16.646 16.646 18.080 -1.434 RESID 77 (A): H 8.252 8.252 8.007 0.245 RESID 78 (A): N 119.677 119.677 120.271 -0.594 RESID 78 (A): C 181.363 181.363 179.688 1.675 RESID 78 (A): CA 54.216 54.216 54.926 -0.710 RESID 78 (A): CB 16.780 16.780 18.246 -1.466 RESID 78 (A): H 7.448 7.448 7.665 -0.217 RESID 79 (E): N 121.439 121.439 118.611 2.828 RESID 79 (E): C 178.435 178.435 178.525 -0.090 RESID 79 (E): CA 58.108 58.108 59.024 -0.916 RESID 79 (E): CB 28.086 28.086 29.434 -1.348 RESID 79 (E): H 7.703 7.703 7.676 0.027 RESID 80 (W): N 121.542 121.542 122.729 -1.187 RESID 80 (W): C 179.638 179.638 177.721 1.917 RESID 80 (W): CA 61.332 61.332 60.777 0.555 RESID 80 (W): CB 28.839 28.839 29.588 -0.749 RESID 80 (W): H 8.403 8.403 8.794 -0.391 RESID 81 (D): N 120.032 120.032 119.373 0.659 RESID 81 (D): C 178.560 178.560 178.185 0.375 RESID 81 (D): CA 57.136 57.136 56.917 0.219 RESID 81 (D): CB 38.998 38.998 40.487 -1.489 RESID 81 (D): H 8.160 8.160 8.101 0.059 RESID 82 (R): N 121.010 121.010 119.011 1.999 RESID 82 (R): C 178.218 178.218 178.327 -0.109 RESID 82 (R): CA 58.773 58.773 58.677 0.096 RESID 82 (R): CB 29.634 29.634 30.251 -0.617 RESID 82 (R): H 7.773 7.773 7.346 0.427 RESID 83 (L): N 117.073 117.073 118.437 -1.364 RESID 83 (L): C 176.303 176.303 177.152 -0.849 RESID 83 (L): CA 54.728 54.728 56.550 -1.821 RESID 83 (L): CB 41.595 41.595 42.439 -0.844 RESID 83 (L): H 7.524 7.524 7.791 -0.267 RESID 84 (H): N 117.332 117.332 114.370 2.962 RESID 84 (H): CA 52.667 52.667 52.681 -0.014 RESID 84 (H): CB 26.492 26.492 28.700 -2.208 RESID 84 (H): H 7.605 7.605 7.933 -0.328 RESID 85 (P): C 177.121 177.121 176.934 0.187 RESID 85 (P): CA 62.693 62.693 62.833 -0.140 RESID 85 (P): CB 30.970 30.970 32.402 -1.432 RESID 86 (V): N 121.026 121.026 122.648 -1.622 RESID 86 (V): C 176.285 176.285 176.310 -0.025 RESID 86 (V): CA 61.702 61.702 63.227 -1.525 RESID 86 (V): CB 31.980 31.980 32.451 -0.471 RESID 86 (V): H 8.128 8.128 8.463 -0.335 RESID 87 (H): N 125.331 125.331 124.453 0.878 RESID 87 (H): CA 55.413 55.413 55.096 0.317 RESID 87 (H): CB 29.192 29.192 31.245 -2.053 RESID 87 (H): H 8.764 8.764 8.676 0.088 RESID 88 (A): N 127.669 127.669 128.792 -1.123 RESID 88 (A): C 177.486 177.486 178.120 -0.634 RESID 88 (A): CA 51.838 51.838 52.317 -0.479 RESID 88 (A): CB 18.382 18.382 18.617 -0.235 RESID 88 (A): H 8.390 8.390 8.461 -0.071 RESID 89 (G): N 109.329 109.329 107.814 1.515 RESID 89 (G): C 171.236 171.236 172.821 -1.585 RESID 89 (G): CA 43.948 43.948 44.136 -0.188 RESID 89 (G): H 7.941 7.941 7.196 0.745 RESID 90 (P): C 176.958 176.958 176.278 0.680 RESID 90 (P): CA 62.511 62.511 63.035 -0.523 RESID 90 (P): CB 31.228 31.228 32.553 -1.325 RESID 91 (I): N 122.182 122.182 117.144 5.038 RESID 91 (I): C 175.783 175.783 175.658 0.125 RESID 91 (I): CA 59.715 59.715 60.117 -0.402 RESID 91 (I): CB 37.690 37.690 38.697 -1.006 RESID 91 (I): H 8.241 8.241 7.981 0.260 RESID 92 (A): N 130.752 130.752 129.806 0.946 RESID 92 (A): C 175.049 175.049 177.286 -2.237 RESID 92 (A): CA 50.053 50.053 50.607 -0.554 RESID 92 (A): CB 17.025 17.025 18.271 -1.246 RESID 92 (A): H 8.263 8.263 8.476 -0.213 RESID 93 (P): C 178.175 178.175 177.060 1.115 RESID 93 (P): CA 63.531 63.531 64.539 -1.008 RESID 93 (P): CB 30.598 30.598 31.860 -1.262 RESID 94 (G): N 112.274 112.274 103.752 8.522 RESID 94 (G): C 174.269 174.269 173.766 0.503 RESID 94 (G): CA 44.950 44.950 44.875 0.075 RESID 94 (G): H 8.613 8.613 8.104 0.509 RESID 95 (Q): N 120.049 120.049 118.899 1.150 RESID 95 (Q): C 175.195 175.195 175.170 0.025 RESID 95 (Q): CA 54.181 54.181 54.455 -0.274 RESID 95 (Q): CB 28.964 28.964 30.933 -1.969 RESID 95 (Q): H 7.788 7.788 7.877 -0.089 RESID 96 (M): N 121.542 121.542 119.603 1.939 RESID 96 (M): C 176.075 176.075 175.955 0.120 RESID 96 (M): CA 54.302 54.302 53.474 0.828 RESID 96 (M): CB 33.487 33.487 33.990 -0.504 RESID 96 (M): H 8.414 8.414 8.303 0.111 RESID 97 (R): N 123.895 123.895 124.641 -0.746 RESID 97 (R): C 174.886 174.886 176.180 -1.294 RESID 97 (R): CA 54.851 54.851 56.391 -1.540 RESID 97 (R): CB 29.102 29.102 31.319 -2.217 RESID 97 (R): H 8.668 8.668 8.613 0.055 RESID 98 (E): N 123.454 123.454 125.214 -1.760 RESID 98 (E): C 174.698 174.698 175.295 -0.597 RESID 98 (E): CA 53.934 53.934 54.906 -0.972 RESID 98 (E): CB 28.870 28.870 29.833 -0.963 RESID 98 (E): H 8.640 8.640 8.688 -0.048 RESID 99 (P): C 177.310 177.310 176.485 0.825 RESID 99 (P): CA 62.255 62.255 62.070 0.185 RESID 100 (R): N 122.249 122.249 120.473 1.776 RESID 100 (R): C 178.541 178.541 178.522 0.019 RESID 100 (R): CA 52.791 52.791 55.136 -2.345 RESID 100 (R): CB 29.651 29.651 31.755 -2.104 RESID 100 (R): H 9.705 9.705 8.493 1.212 RESID 101 (G): N 117.171 117.171 109.408 7.763 RESID 101 (G): C 176.082 176.082 176.191 -0.109 RESID 101 (G): CA 47.978 47.978 47.301 0.677 RESID 101 (G): H 11.576 11.576 9.197 2.379 RESID 102 (S): N 115.107 115.107 116.030 -0.923 RESID 102 (S): C 176.928 176.928 176.042 0.886 RESID 102 (S): CA 60.505 60.505 61.445 -0.940 RESID 102 (S): CB 61.273 61.273 62.455 -1.182 RESID 102 (S): H 9.200 9.200 8.482 0.718 RESID 103 (D): N 123.327 123.327 123.267 0.060 RESID 103 (D): C 179.792 179.792 177.747 2.045 RESID 103 (D): CA 56.436 56.436 56.861 -0.425 RESID 103 (D): CB 40.660 40.660 40.441 0.218 RESID 103 (D): H 7.313 7.313 7.433 -0.120 RESID 104 (I): N 126.089 126.089 118.737 7.352 RESID 104 (I): C 172.708 172.708 176.387 -3.679 RESID 104 (I): CA 65.268 65.268 63.917 1.351 RESID 104 (I): CB 35.733 35.733 37.465 -1.732 RESID 104 (I): H 7.376 7.376 7.441 -0.066 RESID 105 (A): N 112.574 112.574 118.193 -5.619 RESID 105 (A): C 177.245 177.245 177.538 -0.293 RESID 105 (A): CA 50.158 50.158 51.592 -1.434 RESID 105 (A): CB 17.583 17.583 19.105 -1.522 RESID 105 (A): H 6.905 6.905 7.512 -0.607 RESID 106 (G): N 102.545 102.545 106.713 -4.168 RESID 106 (G): C 173.806 173.806 175.463 -1.657 RESID 106 (G): CA 44.935 44.935 45.821 -0.886 RESID 106 (G): H 6.901 6.901 7.312 -0.411 RESID 107 (T): N 113.545 113.545 115.626 -2.081 RESID 107 (T): C 176.994 176.994 175.610 1.384 RESID 107 (T): CA 63.491 63.491 65.063 -1.572 RESID 107 (T): CB 68.163 68.163 68.891 -0.728 RESID 107 (T): H 8.167 8.167 7.862 0.305 RESID 108 (T): N 106.587 106.587 115.648 -9.061 RESID 108 (T): C 173.286 173.286 173.290 -0.004 RESID 108 (T): CA 60.644 60.644 62.447 -1.803 RESID 108 (T): CB 68.841 68.841 69.700 -0.859 RESID 108 (T): H 7.078 7.078 7.654 -0.576 RESID 109 (S): N 112.545 112.545 117.193 -4.648 RESID 109 (S): C 174.072 174.072 173.350 0.722 RESID 109 (S): CA 53.759 53.759 57.100 -3.341 RESID 109 (S): CB 65.925 65.925 65.848 0.077 RESID 109 (S): H 7.063 7.063 7.773 -0.710 RESID 110 (T): N 113.000 113.000 115.299 -2.299 RESID 110 (T): C 175.876 175.876 175.471 0.405 RESID 110 (T): CA 59.109 59.109 61.146 -2.037 RESID 110 (T): CB 70.769 70.769 70.278 0.491 RESID 110 (T): H 8.787 8.787 8.314 0.473 RESID 111 (L): N 122.955 122.955 125.349 -2.394 RESID 111 (L): C 178.190 178.190 178.182 0.008 RESID 111 (L): CA 57.509 57.509 58.224 -0.715 RESID 111 (L): CB 39.984 39.984 41.308 -1.324 RESID 111 (L): H 8.744 8.744 8.619 0.125 RESID 112 (Q): N 116.038 116.038 118.166 -2.128 RESID 112 (Q): C 179.694 179.694 178.281 1.413 RESID 112 (Q): CA 59.104 59.104 59.228 -0.124 RESID 112 (Q): CB 26.831 26.831 27.113 -0.282 RESID 112 (Q): H 8.087 8.087 8.665 -0.578 RESID 113 (E): N 121.141 121.141 118.843 2.298 RESID 113 (E): C 177.739 177.739 179.103 -1.364 RESID 113 (E): CA 58.363 58.363 59.275 -0.912 RESID 113 (E): CB 28.268 28.268 28.595 -0.327 RESID 113 (E): H 7.597 7.597 8.539 -0.942 RESID 114 (Q): N 118.191 118.191 119.603 -1.412 RESID 114 (Q): C 178.242 178.242 178.780 -0.538 RESID 114 (Q): CA 59.584 59.584 59.386 0.198 RESID 114 (Q): CB 26.944 26.944 28.910 -1.966 RESID 114 (Q): H 7.939 7.939 8.205 -0.266 RESID 115 (I): N 118.450 118.450 120.063 -1.613 RESID 115 (I): C 179.560 179.560 178.208 1.352 RESID 115 (I): CA 65.128 65.128 65.024 0.104 RESID 115 (I): CB 37.374 37.374 37.708 -0.334 RESID 115 (I): H 8.568 8.568 8.678 -0.110 RESID 116 (G): N 111.333 111.333 108.520 2.813 RESID 116 (G): C 176.068 176.068 175.576 0.492 RESID 116 (G): CA 46.753 46.753 46.844 -0.091 RESID 116 (G): H 8.096 8.096 8.145 -0.049 RESID 117 (W): N 121.898 121.898 121.064 0.834 RESID 117 (W): C 178.922 178.922 178.203 0.719 RESID 117 (W): CA 61.621 61.621 58.750 2.871 RESID 117 (W): CB 26.857 26.857 29.486 -2.629 RESID 117 (W): H 8.209 8.209 7.820 0.389 RESID 118 (M): N 116.542 116.542 117.904 -1.362 RESID 118 (M): C 177.388 177.388 177.258 0.130 RESID 118 (M): CA 59.236 59.236 57.748 1.488 RESID 118 (M): CB 33.926 33.926 32.649 1.277 RESID 118 (M): H 8.444 8.444 8.342 0.102 RESID 119 (T): N 105.059 105.059 107.835 -2.776 RESID 119 (T): C 173.698 173.698 174.912 -1.214 RESID 119 (T): CA 60.733 60.733 61.349 -0.616 RESID 119 (T): CB 69.513 69.513 69.514 -0.002 RESID 119 (T): H 7.846 7.846 7.819 0.027 RESID 120 (H): N 123.771 123.771 123.540 0.231 RESID 120 (H): CA 56.833 56.833 57.046 -0.213 RESID 120 (H): CB 28.064 28.064 31.088 -3.024 RESID 120 (H): H 7.164 7.164 7.788 -0.624 RESID 121 (N): N 119.903 119.903 119.623 0.280 RESID 121 (N): C 172.676 172.676 173.438 -0.762 RESID 121 (N): CA 48.856 48.856 50.104 -1.248 RESID 121 (N): CB 39.097 39.097 38.222 0.875 RESID 121 (N): H 7.343 7.343 7.375 -0.032 RESID 123 (P): C 177.534 177.534 176.302 1.232 RESID 123 (P): CA 63.741 63.741 63.398 0.343 RESID 123 (P): CB 31.775 31.775 32.226 -0.451 RESID 124 (I): N 122.849 122.849 122.355 0.494 RESID 124 (I): C 176.283 176.283 174.731 1.552 RESID 124 (I): CA 58.730 58.730 58.148 0.582 RESID 124 (I): CB 37.233 37.233 38.473 -1.240 RESID 124 (I): H 8.169 8.169 8.580 -0.411 RESID 125 (P): C 176.868 176.868 177.493 -0.625 RESID 125 (P): CA 62.385 62.385 62.000 0.385 RESID 125 (P): CB 27.782 27.782 29.808 -2.026 RESID 126 (V): N 116.294 116.294 118.743 -2.449 RESID 126 (V): C 176.590 176.590 177.188 -0.598 RESID 126 (V): CA 65.363 65.363 65.944 -0.580 RESID 126 (V): CB 29.835 29.835 30.855 -1.020 RESID 126 (V): H 8.970 8.970 8.073 0.897 RESID 127 (G): N 106.447 106.447 107.978 -1.531 RESID 127 (G): C 174.703 174.703 175.512 -0.809 RESID 127 (G): CA 46.749 46.749 47.248 -0.499 RESID 127 (G): H 7.652 7.652 8.386 -0.734 RESID 128 (E): N 121.623 121.623 121.851 -0.228 RESID 128 (E): C 179.564 179.564 178.649 0.915 RESID 128 (E): CA 57.803 57.803 59.113 -1.310 RESID 128 (E): CB 28.431 28.431 29.519 -1.088 RESID 128 (E): H 7.487 7.487 7.530 -0.043 RESID 129 (I): N 121.512 121.512 119.696 1.816 RESID 129 (I): C 176.160 176.160 177.548 -1.388 RESID 129 (I): CA 64.812 64.812 63.667 1.145 RESID 129 (I): CB 37.048 37.048 36.461 0.587 RESID 129 (I): H 7.989 7.989 7.994 -0.005 RESID 130 (Y): N 117.173 117.173 120.026 -2.853 RESID 130 (Y): C 178.253 178.253 177.251 1.002 RESID 130 (Y): CA 55.781 55.781 60.134 -4.353 RESID 130 (Y): CB 35.821 35.821 37.676 -1.855 RESID 130 (Y): H 7.165 7.165 7.656 -0.491 RESID 131 (K): N 116.783 116.783 119.457 -2.674 RESID 131 (K): C 177.704 177.704 178.573 -0.869 RESID 131 (K): CA 59.987 59.987 59.729 0.258 RESID 131 (K): CB 31.065 31.065 32.146 -1.081 RESID 131 (K): H 7.893 7.893 7.787 0.106 RESID 132 (R): N 118.109 118.109 119.783 -1.674 RESID 132 (R): C 179.163 179.163 178.341 0.822 RESID 132 (R): CA 59.443 59.443 59.947 -0.504 RESID 132 (R): CB 28.311 28.311 30.150 -1.839 RESID 132 (R): H 7.444 7.444 7.878 -0.434 RESID 133 (W): N 122.208 122.208 118.427 3.781 RESID 133 (W): C 178.412 178.412 178.957 -0.545 RESID 133 (W): CA 57.982 57.982 58.558 -0.576 RESID 133 (W): CB 28.473 28.473 28.477 -0.004 RESID 133 (W): H 7.848 7.848 7.604 0.244 RESID 134 (I): N 119.377 119.377 120.114 -0.737 RESID 134 (I): C 178.229 178.229 178.269 -0.040 RESID 134 (I): CA 64.967 64.967 65.736 -0.769 RESID 134 (I): CB 36.899 36.899 37.436 -0.537 RESID 134 (I): H 8.366 8.366 7.876 0.490 RESID 135 (I): N 121.583 121.583 120.027 1.556 RESID 135 (I): C 178.458 178.458 177.960 0.498 RESID 135 (I): CA 65.759 65.759 65.635 0.124 RESID 135 (I): CB 36.560 36.560 37.636 -1.076 RESID 135 (I): H 8.721 8.721 8.070 0.651 RESID 136 (L): N 122.910 122.910 120.155 2.755 RESID 136 (L): C 180.667 180.667 179.470 1.197 RESID 136 (L): CA 58.390 58.390 57.968 0.422 RESID 136 (L): CB 40.278 40.278 41.214 -0.936 RESID 136 (L): H 8.195 8.195 8.250 -0.055 RESID 137 (G): N 108.295 108.295 107.133 1.162 RESID 137 (G): C 175.559 175.559 176.076 -0.517 RESID 137 (G): CA 47.061 47.061 47.052 0.009 RESID 137 (G): H 8.105 8.105 7.965 0.140 RESID 138 (L): N 123.082 123.082 122.362 0.720 RESID 138 (L): C 178.850 178.850 178.926 -0.076 RESID 138 (L): CA 57.568 57.568 57.914 -0.346 RESID 138 (L): CB 40.986 40.986 41.636 -0.650 RESID 138 (L): H 9.333 9.333 8.322 1.011 RESID 139 (N): N 117.938 117.938 117.727 0.211 RESID 139 (N): C 177.742 177.742 177.397 0.345 RESID 139 (N): CA 56.583 56.583 57.137 -0.554 RESID 139 (N): CB 38.574 38.574 38.129 0.445 RESID 139 (N): H 8.607 8.607 8.361 0.246 RESID 140 (K): N 119.634 119.634 121.166 -1.532 RESID 140 (K): C 178.941 178.941 178.802 0.139 RESID 140 (K): CA 59.532 59.532 59.354 0.178 RESID 140 (K): CB 31.590 31.590 32.395 -0.805 RESID 140 (K): H 7.489 7.489 7.588 -0.099 RESID 141 (I): N 120.495 120.495 119.684 0.811 RESID 141 (I): C 178.242 178.242 177.729 0.513 RESID 141 (I): CA 64.715 64.715 65.263 -0.548 RESID 141 (I): CB 37.361 37.361 38.172 -0.811 RESID 141 (I): H 7.820 7.820 7.843 -0.023 RESID 142 (V): N 118.963 118.963 117.781 1.182 RESID 142 (V): C 178.837 178.837 177.885 0.952 RESID 142 (V): CA 65.102 65.102 65.948 -0.846 RESID 142 (V): CB 30.802 30.802 31.896 -1.094 RESID 142 (V): H 8.420 8.420 8.230 0.190 RESID 143 (R): N 118.110 118.110 117.564 0.546 RESID 143 (R): C 177.905 177.905 178.048 -0.143 RESID 143 (R): CA 58.020 58.020 58.059 -0.038 RESID 143 (R): CB 29.103 29.103 30.130 -1.027 RESID 143 (R): H 7.513 7.513 8.054 -0.541 RESID 144 (M): N 118.063 118.063 117.642 0.421 RESID 144 (M): CA 57.002 57.002 58.287 -1.285 RESID 144 (M): CB 31.937 31.937 33.755 -1.818 RESID 144 (M): H 7.708 7.708 7.566 0.142 RESID 150 (I): C 175.950 175.950 175.582 0.368 RESID 150 (I): CA 54.937 54.937 62.904 -7.966 RESID 151 (L): N 121.739 121.739 123.773 -2.034 RESID 151 (L): C 179.081 179.081 177.185 1.896 RESID 151 (L): CA 57.887 57.887 57.477 0.410 RESID 151 (L): CB 40.276 40.276 41.966 -1.690 RESID 151 (L): H 8.088 8.088 8.228 -0.140 RESID 152 (D): N 116.919 116.919 116.587 0.332 RESID 152 (D): CA 54.733 54.733 53.554 1.179 RESID 152 (D): CB 37.577 37.577 40.929 -3.352 RESID 152 (D): H 8.280 8.280 8.369 -0.089 RESID 154 (R): C 175.767 175.767 175.279 0.488 RESID 154 (R): CA 53.765 53.765 54.564 -0.799 RESID 154 (R): CB 31.828 31.828 33.346 -1.518 RESID 155 (Q): N 127.597 127.597 126.204 1.393 RESID 155 (Q): C 177.138 177.138 175.289 1.849 RESID 155 (Q): CA 55.402 55.402 55.956 -0.554 RESID 155 (Q): CB 26.369 26.369 29.494 -3.124 RESID 155 (Q): H 7.702 7.702 7.782 -0.080 RESID 156 (G): N 116.971 116.971 112.661 4.310 RESID 156 (G): C 173.487 173.487 175.025 -1.538 RESID 156 (G): CA 44.620 44.620 43.037 1.583 RESID 156 (G): H 9.766 9.766 8.497 1.269 RESID 157 (P): C 177.024 177.024 176.980 0.044 RESID 157 (P): CA 65.236 65.236 64.683 0.553 RESID 158 (K): N 115.398 115.398 114.152 1.246 RESID 158 (K): C 175.647 175.647 175.822 -0.175 RESID 158 (K): CA 53.552 53.552 54.962 -1.411 RESID 158 (K): CB 31.288 31.288 32.826 -1.538 RESID 158 (K): H 8.449 8.449 7.949 0.500 RESID 159 (E): N 126.015 126.015 123.248 2.767 RESID 159 (E): C 174.613 174.613 174.885 -0.272 RESID 159 (E): CA 53.094 53.094 54.074 -0.980 RESID 159 (E): CB 30.960 30.960 29.659 1.301 RESID 159 (E): H 6.965 6.965 7.578 -0.613 RESID 160 (P): C 177.549 177.549 177.245 0.304 RESID 160 (P): CA 62.981 62.981 63.194 -0.213 RESID 160 (P): CB 31.569 31.569 32.195 -0.626 RESID 161 (F): N 128.330 128.330 124.937 3.393 RESID 161 (F): C 176.802 176.802 176.925 -0.123 RESID 161 (F): CA 62.509 62.509 62.224 0.285 RESID 161 (F): CB 38.425 38.425 39.698 -1.273 RESID 161 (F): H 9.365 9.365 9.150 0.215 RESID 162 (R): N 115.935 115.935 117.489 -1.554 RESID 162 (R): C 177.306 177.306 178.052 -0.746 RESID 162 (R): CA 59.309 59.309 59.157 0.152 RESID 162 (R): CB 28.973 28.973 29.254 -0.281 RESID 162 (R): H 8.955 8.955 8.304 0.651 RESID 163 (D): N 119.341 119.341 119.830 -0.489 RESID 163 (D): C 178.200 178.200 177.561 0.639 RESID 163 (D): CA 56.673 56.673 56.579 0.094 RESID 163 (D): CB 39.404 39.404 40.776 -1.371 RESID 163 (D): H 6.915 6.915 7.771 -0.856 RESID 164 (Y): N 124.517 124.517 121.383 3.134 RESID 164 (Y): C 176.010 176.010 177.150 -1.140 RESID 164 (Y): CA 59.022 59.022 60.998 -1.976 RESID 164 (Y): CB 37.334 37.334 38.265 -0.931 RESID 164 (Y): H 7.449 7.449 7.598 -0.149 RESID 165 (V): N 120.308 120.308 118.728 1.580 RESID 165 (V): C 177.809 177.809 178.042 -0.233 RESID 165 (V): CA 66.119 66.119 66.918 -0.799 RESID 165 (V): CB 30.516 30.516 30.420 0.096 RESID 165 (V): H 8.233 8.233 7.940 0.293 RESID 166 (D): N 118.556 118.556 119.772 -1.216 RESID 166 (D): C 178.967 178.967 178.562 0.405 RESID 166 (D): CA 57.397 57.397 57.488 -0.091 RESID 166 (D): CB 40.402 40.402 40.704 -0.302 RESID 166 (D): H 7.477 7.477 7.781 -0.304 RESID 167 (R): N 119.305 119.305 119.789 -0.484 RESID 167 (R): C 179.130 179.130 178.464 0.666 RESID 167 (R): CA 59.632 59.632 58.938 0.694 RESID 167 (R): CB 29.301 29.301 29.804 -0.503 RESID 167 (R): H 7.763 7.763 7.873 -0.110 RESID 168 (F): N 124.615 124.615 120.580 4.035 RESID 168 (F): CA 61.879 61.879 62.061 -0.182 RESID 168 (F): H 8.964 8.964 8.518 0.446 RESID 193 (N): C 175.073 175.073 173.906 1.167 RESID 193 (N): CA 52.412 52.412 52.760 -0.348 RESID 193 (N): CB 37.527 37.527 40.108 -2.580 RESID 194 (A): N 124.930 124.930 122.311 2.619 RESID 194 (A): C 175.707 175.707 176.976 -1.269 RESID 194 (A): CA 51.299 51.299 52.073 -0.774 RESID 194 (A): CB 17.885 17.885 19.655 -1.770 RESID 194 (A): H 7.170 7.170 7.407 -0.237 RESID 195 (N): N 119.594 119.594 119.595 -0.001 RESID 195 (N): C 172.979 172.979 175.320 -2.341 RESID 195 (N): CA 50.967 50.967 51.846 -0.879 RESID 195 (N): CB 34.808 34.808 37.151 -2.343 RESID 195 (N): H 8.983 8.983 8.133 0.850 RESID 196 (P): C 178.957 178.957 178.134 0.823 RESID 196 (P): CA 66.313 66.313 66.238 0.075 RESID 196 (P): CB 31.188 31.188 31.771 -0.583 RESID 197 (D): N 115.874 115.874 116.977 -1.103 RESID 197 (D): C 179.114 179.114 178.412 0.702 RESID 197 (D): CA 56.882 56.882 56.544 0.339 RESID 197 (D): CB 40.320 40.320 40.267 0.054 RESID 197 (D): H 7.625 7.625 8.610 -0.985 RESID 198 (C): N 116.924 116.924 120.034 -3.110 RESID 198 (C): C 176.465 176.465 175.967 0.498 RESID 198 (C): CA 63.169 63.169 60.241 2.928 RESID 198 (C): CB 27.167 27.167 27.691 -0.524 RESID 198 (C): H 8.464 8.464 9.144 -0.680 RESID 199 (K): N 122.133 122.133 120.625 1.508 RESID 199 (K): C 178.115 178.115 178.551 -0.436 RESID 199 (K): CA 60.964 60.964 60.168 0.796 RESID 199 (K): CB 31.361 31.361 32.169 -0.808 RESID 199 (K): H 9.412 9.412 8.458 0.954 RESID 200 (T): N 113.262 113.262 115.121 -1.859 RESID 200 (T): C 176.415 176.415 176.442 -0.027 RESID 200 (T): CA 66.219 66.219 66.356 -0.137 RESID 200 (T): CB 68.297 68.297 68.554 -0.257 RESID 200 (T): H 7.494 7.494 7.603 -0.109 RESID 201 (I): N 122.732 122.732 120.512 2.220 RESID 201 (I): C 178.415 178.415 178.520 -0.105 RESID 201 (I): CA 63.967 63.967 62.782 1.185 RESID 201 (I): CB 37.242 37.242 37.094 0.148 RESID 201 (I): H 6.728 6.728 7.142 -0.414 RESID 202 (L): N 119.251 119.251 120.757 -1.506 RESID 202 (L): C 180.658 180.658 179.180 1.478 RESID 202 (L): CA 57.064 57.064 57.875 -0.811 RESID 202 (L): CB 40.987 40.987 41.337 -0.350 RESID 202 (L): H 8.385 8.385 8.558 -0.173 RESID 203 (K): N 119.240 119.240 118.542 0.698 RESID 203 (K): C 178.347 178.347 177.101 1.246 RESID 203 (K): CA 58.297 58.297 57.944 0.353 RESID 203 (K): CB 30.704 30.704 32.550 -1.847 RESID 203 (K): H 8.395 8.395 8.464 -0.069 RESID 204 (A): N 120.584 120.584 121.065 -0.481 RESID 204 (A): C 178.811 178.811 177.591 1.220 RESID 204 (A): CA 52.939 52.939 51.773 1.166 RESID 204 (A): CB 17.462 17.462 19.318 -1.856 RESID 204 (A): H 7.115 7.115 7.423 -0.308 RESID 205 (L): N 118.684 118.684 119.951 -1.267 RESID 205 (L): C 178.468 178.468 177.810 0.658 RESID 205 (L): CA 55.890 55.890 54.068 1.822 RESID 205 (L): CB 41.404 41.404 42.696 -1.292 RESID 205 (L): H 7.352 7.352 7.190 0.162 RESID 206 (G): N 104.984 104.984 107.526 -2.542 RESID 206 (G): C 171.732 171.732 174.978 -3.246 RESID 206 (G): CA 43.912 43.912 44.144 -0.232 RESID 206 (G): H 7.381 7.381 8.458 -1.077 RESID 207 (P): C 178.227 178.227 177.616 0.611 RESID 207 (P): CA 63.017 63.017 63.938 -0.921 RESID 207 (P): CB 30.945 30.945 32.105 -1.160 RESID 208 (G): N 110.320 110.320 106.992 3.328 RESID 208 (G): C 174.622 174.622 173.581 1.041 RESID 208 (G): CA 44.911 44.911 44.450 0.461 RESID 208 (G): H 8.686 8.686 8.292 0.394 RESID 209 (A): N 123.707 123.707 125.893 -2.186 RESID 209 (A): C 177.737 177.737 177.677 0.060 RESID 209 (A): CA 52.003 52.003 52.286 -0.284 RESID 209 (A): CB 18.744 18.744 19.382 -0.638 RESID 209 (A): H 7.150 7.150 7.816 -0.666 RESID 210 (T): N 113.619 113.619 115.435 -1.816 RESID 210 (T): C 175.876 175.876 176.204 -0.328 RESID 210 (T): CA 60.024 60.024 60.585 -0.561 RESID 210 (T): CB 70.901 70.901 70.545 0.356 RESID 210 (T): H 8.527 8.527 8.107 0.420 RESID 211 (L): N 122.955 122.955 123.361 -0.406 RESID 211 (L): C 179.156 179.156 179.125 0.031 RESID 211 (L): CA 57.708 57.708 58.899 -1.191 RESID 211 (L): CB 40.105 40.105 41.492 -1.387 RESID 211 (L): H 8.744 8.744 8.739 0.005 RESID 212 (E): N 117.895 117.895 118.758 -0.863 RESID 212 (E): C 179.562 179.562 178.864 0.698 RESID 212 (E): CA 59.890 59.890 59.856 0.034 RESID 212 (E): CB 28.175 28.175 29.145 -0.970 RESID 212 (E): H 8.475 8.475 8.780 -0.305 RESID 213 (E): N 120.952 120.952 120.086 0.866 RESID 213 (E): C 180.145 180.145 178.832 1.313 RESID 213 (E): CA 58.972 58.972 59.229 -0.257 RESID 213 (E): CB 28.702 28.702 29.486 -0.784 RESID 213 (E): H 7.697 7.697 7.547 0.150 RESID 214 (M): N 120.336 120.336 118.994 1.342 RESID 214 (M): C 177.479 177.479 178.472 -0.993 RESID 214 (M): CA 59.799 59.799 59.678 0.121 RESID 214 (M): CB 32.189 32.189 32.642 -0.453 RESID 214 (M): H 8.425 8.425 8.413 0.012 RESID 215 (M): N 117.288 117.288 119.298 -2.010 RESID 215 (M): C 179.727 179.727 178.106 1.621 RESID 215 (M): CA 58.940 58.940 58.821 0.119 RESID 215 (M): CB 31.779 31.779 32.072 -0.293 RESID 215 (M): H 8.724 8.724 8.421 0.303 RESID 216 (T): N 117.071 117.071 115.703 1.368 RESID 216 (T): C 176.723 176.723 177.160 -0.437 RESID 216 (T): CA 66.075 66.075 66.477 -0.402 RESID 216 (T): CB 68.086 68.086 68.424 -0.338 RESID 216 (T): H 8.249 8.249 7.977 0.272 RESID 217 (A): N 123.326 123.326 124.469 -1.143 RESID 217 (A): C 179.598 179.598 178.633 0.965 RESID 217 (A): CA 54.428 54.428 54.529 -0.101 RESID 217 (A): CB 18.026 18.026 18.426 -0.400 RESID 217 (A): H 7.888 7.888 8.157 -0.269 RESID 218 (C): N 111.345 111.345 116.386 -5.041 RESID 218 (C): C 175.569 175.569 174.081 1.488 RESID 218 (C): CA 59.945 59.945 58.081 1.864 RESID 218 (C): CB 27.627 27.627 27.003 0.624 RESID 218 (C): H 7.323 7.323 7.686 -0.363 RESID 219 (Q): N 122.489 122.489 121.762 0.727 RESID 219 (Q): C 176.515 176.515 176.421 0.094 RESID 219 (Q): CA 57.867 57.867 57.355 0.512 RESID 219 (Q): CB 27.685 27.685 28.901 -1.216 RESID 219 (Q): H 7.449 7.449 7.414 0.035 RESID 220 (G): N 109.961 109.961 114.073 -4.112 RESID 220 (G): C 174.537 174.537 174.038 0.499 RESID 220 (G): CA 44.908 44.908 45.415 -0.507 RESID 220 (G): H 8.537 8.537 8.705 -0.168 N HA C CA CB H RESID 3 (V): -0.163 ----- -1.025 -1.374 -2.330 -0.151 RESID 4 (Q): 0.982 ----- 1.117 0.227 -0.042 -0.145 RESID 5 (N): 2.928 ----- -0.458 -2.619 -1.639 0.068 RESID 6 (L): -4.773 ----- 0.560 0.081 -0.309 -0.523 RESID 7 (Q): -1.810 ----- -0.213 -0.078 -0.996 -0.452 RESID 8 (G): 0.717 ----- -0.216 0.039 ----- 0.274 RESID 9 (Q): 0.115 ----- -0.764 -1.258 -0.599 0.108 RESID 10 (M): -0.964 ----- 0.013 -0.127 -0.589 -0.035 RESID 11 (V): 2.530 ----- -0.333 0.200 -0.095 0.016 RESID 12 (H): 3.418 ----- ----- 3.112 1.433 0.894 RESID 13 (Q): 1.716 ----- -0.986 -0.877 1.165 -0.261 RESID 14 (A): -0.656 ----- 0.268 -0.431 -1.572 -0.118 RESID 15 (I): -0.577 ----- -2.166 0.564 0.330 -0.289 RESID 16 (S): 1.273 ----- 0.022 -1.032 -1.151 -0.064 RESID 17 (P): ----- ----- 1.022 -0.139 -0.600 ----- RESID 18 (R): -0.226 ----- 1.423 -0.993 -0.117 0.229 RESID 19 (T): 1.608 ----- -0.677 -0.941 -0.577 0.315 RESID 20 (L): -0.999 ----- 0.320 -1.001 -1.625 -0.516 RESID 21 (N): -1.417 ----- 0.030 -0.586 -0.494 0.136 RESID 22 (A): -0.914 ----- ----- -0.534 -0.656 -0.321 RESID 23 (W): ----- ----- -2.120 -2.032 ----- ----- RESID 24 (V): 3.988 ----- 0.722 0.724 -0.571 0.085 RESID 25 (K): -3.279 ----- 0.030 -1.117 -1.741 0.180 RESID 26 (V): ----- ----- -0.363 -1.194 ----- ----- RESID 27 (V): 1.683 ----- 1.251 -0.625 ----- -0.111 RESID 28 (E): 1.005 ----- -0.789 -0.643 -0.466 0.556 RESID 29 (E): -1.931 ----- -0.271 0.001 -0.511 -0.033 RESID 30 (K): -3.544 ----- 1.004 0.934 1.549 0.025 RESID 31 (A): 0.123 ----- -2.754 -1.806 -1.978 0.473 RESID 32 (F): -3.244 ----- -0.071 1.684 -1.607 -1.062 RESID 33 (S): -4.055 ----- -1.271 -0.791 -0.673 -0.445 RESID 34 (P): ----- ----- 0.172 0.284 -0.999 ----- RESID 35 (E): -0.360 ----- -1.177 -0.882 0.228 -0.283 RESID 36 (V): -2.686 ----- -0.504 -1.121 -1.050 0.245 RESID 37 (I): -1.054 ----- 0.473 0.122 -1.467 -0.150 RESID 38 (P): ----- ----- 1.128 -1.036 -1.970 ----- RESID 39 (M): -0.846 ----- -0.869 -0.727 -1.077 -0.539 RESID 40 (F): 0.326 ----- 1.648 -0.112 -1.363 -0.102 RESID 41 (S): -0.297 ----- -0.884 0.624 ----- 0.189 RESID 42 (A): -2.958 ----- 0.227 -0.371 -1.245 0.134 RESID 43 (L): ----- ----- -1.879 -1.276 ----- ----- RESID 44 (S): -3.066 ----- 1.278 -0.623 0.154 -0.478 RESID 45 (E): 4.360 ----- 1.164 0.304 -1.380 -0.025 RESID 46 (G): 4.612 ----- 0.060 0.516 ----- 0.773 RESID 47 (A): -4.398 ----- 1.408 0.634 -0.215 -0.031 RESID 48 (T): -6.731 ----- 0.117 -0.848 0.426 0.612 RESID 49 (P): ----- ----- -1.481 0.523 -1.892 ----- RESID 50 (Q): -0.955 ----- 0.654 0.704 -0.217 0.357 RESID 51 (D): 0.034 ----- -0.655 0.016 0.166 0.275 RESID 52 (L): 0.679 ----- -0.149 -0.595 -2.439 -0.218 RESID 53 (N): 0.776 ----- 0.481 -0.620 -1.848 0.233 RESID 54 (T): 1.862 ----- 0.596 -0.009 -1.113 0.369 RESID 55 (M): 0.367 ----- 0.056 1.768 0.123 -0.092 RESID 56 (L): 1.156 ----- -0.578 0.315 -1.233 0.487 RESID 57 (N): -1.415 ----- -0.736 -1.160 -0.966 -0.229 RESID 58 (T): -3.150 ----- -0.689 -1.414 -0.251 -0.269 RESID 59 (V): 3.842 ----- -0.261 2.869 -0.277 -0.260 RESID 60 (G): 2.201 ----- -0.732 -2.267 ----- 0.740 RESID 61 (G): 1.132 ----- -1.370 -0.965 ----- -0.027 RESID 62 (H): -2.838 ----- ----- -0.265 0.565 0.661 RESID 63 (Q): -4.114 ----- 1.135 0.417 -1.358 0.394 RESID 64 (A): 0.109 ----- 1.655 0.050 -1.272 0.260 RESID 65 (A): 1.547 ----- 0.247 -0.494 -0.936 -0.021 RESID 66 (M): -2.879 ----- 1.069 -2.911 -2.955 -0.196 RESID 67 (Q): 2.104 ----- -0.228 -0.560 -1.733 -0.032 RESID 68 (M): 1.128 ----- 0.722 1.087 -0.207 -0.160 RESID 69 (L): 3.259 ----- -0.544 0.432 -0.435 -0.195 RESID 70 (K): -0.744 ----- 0.094 -1.013 -1.541 -0.105 RESID 71 (E): 1.093 ----- -0.033 -0.600 -0.919 0.164 RESID 72 (T): 0.313 ----- -0.726 -0.142 -0.463 0.065 RESID 73 (I): 0.740 ----- -0.869 -0.626 -0.833 -0.362 RESID 74 (N): -1.181 ----- 1.414 -1.012 -1.357 -0.434 RESID 75 (E): 1.708 ----- 0.974 -0.266 -0.970 0.035 RESID 76 (E): 1.641 ----- 1.039 -0.830 -2.773 -0.003 RESID 77 (A): 3.193 ----- -0.672 -0.542 -1.434 0.245 RESID 78 (A): -0.594 ----- 1.675 -0.710 -1.466 -0.217 RESID 79 (E): 2.828 ----- -0.090 -0.916 -1.348 0.027 RESID 80 (W): -1.187 ----- 1.917 0.555 -0.749 -0.391 RESID 81 (D): 0.659 ----- 0.375 0.219 -1.489 0.059 RESID 82 (R): 1.999 ----- -0.109 0.096 -0.617 0.427 RESID 83 (L): -1.364 ----- -0.849 -1.821 -0.844 -0.267 RESID 84 (H): 2.962 ----- ----- -0.014 -2.208 -0.328 RESID 85 (P): ----- ----- 0.187 -0.140 -1.432 ----- RESID 86 (V): -1.622 ----- -0.025 -1.525 -0.471 -0.335 RESID 87 (H): 0.878 ----- ----- 0.317 -2.053 0.088 RESID 88 (A): -1.123 ----- -0.634 -0.479 -0.235 -0.071 RESID 89 (G): 1.515 ----- -1.585 -0.188 ----- 0.745 RESID 90 (P): ----- ----- 0.680 -0.523 -1.325 ----- RESID 91 (I): 5.038 ----- 0.125 -0.402 -1.006 0.260 RESID 92 (A): 0.946 ----- -2.237 -0.554 -1.246 -0.213 RESID 93 (P): ----- ----- 1.115 -1.008 -1.262 ----- RESID 94 (G): 8.522 ----- 0.503 0.075 ----- 0.509 RESID 95 (Q): 1.150 ----- 0.025 -0.274 -1.969 -0.089 RESID 96 (M): 1.939 ----- 0.120 0.828 -0.504 0.111 RESID 97 (R): -0.746 ----- -1.294 -1.540 -2.217 0.055 RESID 98 (E): -1.760 ----- -0.597 -0.972 -0.963 -0.048 RESID 99 (P): ----- ----- 0.825 0.185 ----- ----- RESID 100 (R): 1.776 ----- 0.019 -2.345 -2.104 1.212 RESID 101 (G): 7.763 ----- -0.109 0.677 ----- 2.379 RESID 102 (S): -0.923 ----- 0.886 -0.940 -1.182 0.718 RESID 103 (D): 0.060 ----- 2.045 -0.425 0.218 -0.120 RESID 104 (I): 7.352 ----- -3.679 1.351 -1.732 -0.066 RESID 105 (A): -5.619 ----- -0.293 -1.434 -1.522 -0.607 RESID 106 (G): -4.168 ----- -1.657 -0.886 ----- -0.411 RESID 107 (T): -2.081 ----- 1.384 -1.572 -0.728 0.305 RESID 108 (T): -9.061 ----- -0.004 -1.803 -0.859 -0.576 RESID 109 (S): -4.648 ----- 0.722 -3.341 0.077 -0.710 RESID 110 (T): -2.299 ----- 0.405 -2.037 0.491 0.473 RESID 111 (L): -2.394 ----- 0.008 -0.715 -1.324 0.125 RESID 112 (Q): -2.128 ----- 1.413 -0.124 -0.282 -0.578 RESID 113 (E): 2.298 ----- -1.364 -0.912 -0.327 -0.942 RESID 114 (Q): -1.412 ----- -0.538 0.198 -1.966 -0.266 RESID 115 (I): -1.613 ----- 1.352 0.104 -0.334 -0.110 RESID 116 (G): 2.813 ----- 0.492 -0.091 ----- -0.049 RESID 117 (W): 0.834 ----- 0.719 2.871 -2.629 0.389 RESID 118 (M): -1.362 ----- 0.130 1.488 1.277 0.102 RESID 119 (T): -2.776 ----- -1.214 -0.616 -0.002 0.027 RESID 120 (H): 0.231 ----- ----- -0.213 -3.024 -0.624 RESID 121 (N): 0.280 ----- -0.762 -1.248 0.875 -0.032 RESID 123 (P): ----- ----- 1.232 0.343 -0.451 ----- RESID 124 (I): 0.494 ----- 1.552 0.582 -1.240 -0.411 RESID 125 (P): ----- ----- -0.625 0.385 -2.026 ----- RESID 126 (V): -2.449 ----- -0.598 -0.580 -1.020 0.897 RESID 127 (G): -1.531 ----- -0.809 -0.499 ----- -0.734 RESID 128 (E): -0.228 ----- 0.915 -1.310 -1.088 -0.043 RESID 129 (I): 1.816 ----- -1.388 1.145 0.587 -0.005 RESID 130 (Y): -2.853 ----- 1.002 -4.353 -1.855 -0.491 RESID 131 (K): -2.674 ----- -0.869 0.258 -1.081 0.106 RESID 132 (R): -1.674 ----- 0.822 -0.504 -1.839 -0.434 RESID 133 (W): 3.781 ----- -0.545 -0.576 -0.004 0.244 RESID 134 (I): -0.737 ----- -0.040 -0.769 -0.537 0.490 RESID 135 (I): 1.556 ----- 0.498 0.124 -1.076 0.651 RESID 136 (L): 2.755 ----- 1.197 0.422 -0.936 -0.055 RESID 137 (G): 1.162 ----- -0.517 0.009 ----- 0.140 RESID 138 (L): 0.720 ----- -0.076 -0.346 -0.650 1.011 RESID 139 (N): 0.211 ----- 0.345 -0.554 0.445 0.246 RESID 140 (K): -1.532 ----- 0.139 0.178 -0.805 -0.099 RESID 141 (I): 0.811 ----- 0.513 -0.548 -0.811 -0.023 RESID 142 (V): 1.182 ----- 0.952 -0.846 -1.094 0.190 RESID 143 (R): 0.546 ----- -0.143 -0.038 -1.027 -0.541 RESID 144 (M): 0.421 ----- ----- -1.285 -1.818 0.142 RESID 150 (I): ----- ----- 0.368 -7.966 ----- ----- RESID 151 (L): -2.034 ----- 1.896 0.410 -1.690 -0.140 RESID 152 (D): 0.332 ----- ----- 1.179 -3.352 -0.089 RESID 154 (R): ----- ----- 0.488 -0.799 -1.518 ----- RESID 155 (Q): 1.393 ----- 1.849 -0.554 -3.124 -0.080 RESID 156 (G): 4.310 ----- -1.538 1.583 ----- 1.269 RESID 157 (P): ----- ----- 0.044 0.553 ----- ----- RESID 158 (K): 1.246 ----- -0.175 -1.411 -1.538 0.500 RESID 159 (E): 2.767 ----- -0.272 -0.980 1.301 -0.613 RESID 160 (P): ----- ----- 0.304 -0.213 -0.626 ----- RESID 161 (F): 3.393 ----- -0.123 0.285 -1.273 0.215 RESID 162 (R): -1.554 ----- -0.746 0.152 -0.281 0.651 RESID 163 (D): -0.489 ----- 0.639 0.094 -1.371 -0.856 RESID 164 (Y): 3.134 ----- -1.140 -1.976 -0.931 -0.149 RESID 165 (V): 1.580 ----- -0.233 -0.799 0.096 0.293 RESID 166 (D): -1.216 ----- 0.405 -0.091 -0.302 -0.304 RESID 167 (R): -0.484 ----- 0.666 0.694 -0.503 -0.110 RESID 168 (F): 4.035 ----- ----- -0.182 ----- 0.446 RESID 193 (N): ----- ----- 1.167 -0.348 -2.580 ----- RESID 194 (A): 2.619 ----- -1.269 -0.774 -1.770 -0.237 RESID 195 (N): -0.001 ----- -2.341 -0.879 -2.343 0.850 RESID 196 (P): ----- ----- 0.823 0.075 -0.583 ----- RESID 197 (D): -1.103 ----- 0.702 0.339 0.054 -0.985 RESID 198 (C): -3.110 ----- 0.498 2.928 -0.524 -0.680 RESID 199 (K): 1.508 ----- -0.436 0.796 -0.808 0.954 RESID 200 (T): -1.859 ----- -0.027 -0.137 -0.257 -0.109 RESID 201 (I): 2.220 ----- -0.105 1.185 0.148 -0.414 RESID 202 (L): -1.506 ----- 1.478 -0.811 -0.350 -0.173 RESID 203 (K): 0.698 ----- 1.246 0.353 -1.847 -0.069 RESID 204 (A): -0.481 ----- 1.220 1.166 -1.856 -0.308 RESID 205 (L): -1.267 ----- 0.658 1.822 -1.292 0.162 RESID 206 (G): -2.542 ----- -3.246 -0.232 ----- -1.077 RESID 207 (P): ----- ----- 0.611 -0.921 -1.160 ----- RESID 208 (G): 3.328 ----- 1.041 0.461 ----- 0.394 RESID 209 (A): -2.186 ----- 0.060 -0.284 -0.638 -0.666 RESID 210 (T): -1.816 ----- -0.328 -0.561 0.356 0.420 RESID 211 (L): -0.406 ----- 0.031 -1.191 -1.387 0.005 RESID 212 (E): -0.863 ----- 0.698 0.034 -0.970 -0.305 RESID 213 (E): 0.866 ----- 1.313 -0.257 -0.784 0.150 RESID 214 (M): 1.342 ----- -0.993 0.121 -0.453 0.012 RESID 215 (M): -2.010 ----- 1.621 0.119 -0.293 0.303 RESID 216 (T): 1.368 ----- -0.437 -0.402 -0.338 0.272 RESID 217 (A): -1.143 ----- 0.965 -0.101 -0.400 -0.269 RESID 218 (C): -5.041 ----- 1.488 1.864 0.624 -0.363 RESID 219 (Q): 0.727 ----- 0.094 0.512 -1.216 0.035 RESID 220 (G): -4.112 ----- 0.499 -0.507 ----- -0.168 DATA CS_STAT_INFO N RMS: 2.578 ppm Count: 168 Average Difference: -0.018 +/- 2.586 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.011 ppm Count: 179 Average Difference: -0.053 +/- 1.013 ppm DATA CS_STAT_INFO CA RMS: 1.212 ppm Count: 188 Average Difference: 0.321 +/- 1.172 ppm DATA CS_STAT_INFO CB RMS: 1.317 ppm Count: 164 Average Difference: 0.926 +/- 0.940 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 168 Average Difference: -0.016 +/- 0.463 ppm