For BMRB entry 19520: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (H): N 117.497 117.497 118.565 -1.068 RESID 2 (H): CA 56.562 56.562 57.048 -0.486 RESID 2 (H): CB 38.023 38.023 31.457 6.566 RESID 2 (H): H 7.419 7.419 8.564 -1.145 RESID 4 (M): N 119.344 119.344 120.184 -0.840 RESID 4 (M): C 176.438 176.438 174.735 1.703 RESID 4 (M): CA 55.341 55.341 55.320 0.021 RESID 4 (M): CB 29.313 29.313 33.349 -4.036 RESID 4 (M): H 8.115 8.115 8.466 -0.351 RESID 5 (S): N 116.171 116.171 115.326 0.845 RESID 5 (S): C 174.320 174.320 174.492 -0.172 RESID 5 (S): CA 57.898 57.898 59.276 -1.378 RESID 5 (S): CB 62.533 62.533 63.758 -1.225 RESID 5 (S): H 8.224 8.224 8.076 0.148 RESID 6 (Q): N 122.369 122.369 118.738 3.631 RESID 6 (Q): C 176.418 176.418 176.020 0.398 RESID 6 (Q): CA 55.900 55.900 56.012 -0.112 RESID 6 (Q): CB 28.810 28.810 26.670 2.140 RESID 6 (Q): H 8.337 8.337 8.334 0.003 RESID 7 (S): N 116.584 116.584 116.496 0.088 RESID 7 (S): C 175.859 175.859 176.003 -0.144 RESID 7 (S): CA 56.260 56.260 61.735 -5.475 RESID 7 (S): CB 61.916 61.916 63.346 -1.430 RESID 7 (S): H 8.221 8.221 8.916 -0.695 RESID 8 (N): N 119.373 119.373 118.693 0.680 RESID 8 (N): C 177.259 177.259 176.868 0.391 RESID 8 (N): CA 53.207 53.207 56.620 -3.413 RESID 8 (N): CB 36.664 36.664 38.537 -1.873 RESID 8 (N): H 8.375 8.375 8.026 0.349 RESID 9 (R): N 119.039 119.039 119.276 -0.237 RESID 9 (R): C 176.977 176.977 177.715 -0.738 RESID 9 (R): CA 58.006 58.006 58.744 -0.738 RESID 9 (R): CB 31.310 31.310 30.088 1.222 RESID 9 (R): H 7.815 7.815 8.457 -0.642 RESID 10 (E): N 117.158 117.158 118.491 -1.333 RESID 10 (E): C 179.475 179.475 177.937 1.538 RESID 10 (E): CA 55.497 55.497 58.209 -2.712 RESID 10 (E): CB 28.993 28.993 30.833 -1.840 RESID 10 (E): H 7.949 7.949 8.032 -0.083 RESID 11 (L): N 119.880 119.880 122.770 -2.890 RESID 11 (L): C 178.096 178.096 177.741 0.355 RESID 11 (L): CA 57.201 57.201 57.968 -0.767 RESID 11 (L): CB 39.918 39.918 41.599 -1.681 RESID 11 (L): H 7.807 7.807 7.989 -0.182 RESID 12 (V): N 117.702 117.702 118.197 -0.495 RESID 12 (V): C 176.377 176.377 177.196 -0.819 RESID 12 (V): CA 67.088 67.088 66.433 0.655 RESID 12 (V): CB 30.968 30.968 32.137 -1.169 RESID 12 (V): H 7.690 7.690 8.042 -0.352 RESID 13 (V): N 116.258 116.258 115.141 1.117 RESID 13 (V): C 178.416 178.416 177.799 0.617 RESID 13 (V): CA 65.912 65.912 65.557 0.355 RESID 13 (V): CB 28.593 28.593 30.736 -2.143 RESID 13 (V): H 8.225 8.225 7.886 0.339 RESID 14 (D): N 120.362 120.362 122.811 -2.449 RESID 14 (D): C 177.040 177.040 178.765 -1.725 RESID 14 (D): CA 57.978 57.978 57.508 0.470 RESID 14 (D): CB 42.258 42.258 40.526 1.732 RESID 14 (D): H 7.967 7.967 8.010 -0.043 RESID 15 (F): N 119.747 119.747 121.344 -1.597 RESID 15 (F): C 177.876 177.876 177.068 0.808 RESID 15 (F): CA 62.475 62.475 61.986 0.489 RESID 15 (F): CB 38.582 38.582 39.084 -0.502 RESID 15 (F): H 8.308 8.308 8.486 -0.178 RESID 16 (L): N 116.203 116.203 120.400 -4.197 RESID 16 (L): C 175.618 175.618 179.030 -3.412 RESID 16 (L): CA 57.578 57.578 59.129 -1.551 RESID 16 (L): CB 40.340 40.340 42.335 -1.995 RESID 16 (L): H 8.718 8.718 7.941 0.777 RESID 17 (S): N 113.607 113.607 115.005 -1.398 RESID 17 (S): C 176.980 176.980 176.541 0.439 RESID 17 (S): CA 62.150 62.150 62.023 0.127 RESID 17 (S): CB 60.854 60.854 63.124 -2.270 RESID 17 (S): H 8.338 8.338 8.741 -0.403 RESID 18 (Y): N 124.591 124.591 124.308 0.283 RESID 18 (Y): C 177.996 177.996 177.130 0.866 RESID 18 (Y): CA 59.279 59.279 62.016 -2.737 RESID 18 (Y): CB 36.345 36.345 38.575 -2.230 RESID 18 (Y): H 8.228 8.228 8.485 -0.257 RESID 19 (K): N 119.761 119.761 118.442 1.319 RESID 19 (K): C 179.841 179.841 178.866 0.975 RESID 19 (K): CA 56.083 56.083 58.816 -2.732 RESID 19 (K): CB 28.650 28.650 31.811 -3.161 RESID 19 (K): H 8.230 8.230 7.832 0.398 RESID 20 (L): N 118.077 118.077 119.051 -0.974 RESID 20 (L): C 179.654 179.654 178.462 1.192 RESID 20 (L): CA 57.978 57.978 57.203 0.776 RESID 20 (L): CB 39.438 39.438 42.157 -2.719 RESID 20 (L): H 8.534 8.534 8.106 0.428 RESID 21 (S): N 117.073 117.073 114.301 2.772 RESID 21 (S): C 178.204 178.204 176.574 1.630 RESID 21 (S): CA 60.375 60.375 61.445 -1.070 RESID 21 (S): CB 61.836 61.836 62.730 -0.894 RESID 21 (S): H 8.239 8.239 8.151 0.088 RESID 22 (Q): N 122.767 122.767 119.765 3.002 RESID 22 (Q): C 176.997 176.997 176.843 0.154 RESID 22 (Q): CA 57.578 57.578 58.145 -0.567 RESID 22 (Q): CB 27.132 27.132 29.035 -1.903 RESID 22 (Q): H 7.632 7.632 7.372 0.260 RESID 23 (K): N 116.016 116.016 114.625 1.391 RESID 23 (K): C 175.419 175.419 175.265 0.154 RESID 23 (K): CA 52.943 52.943 56.440 -3.497 RESID 23 (K): CB 31.048 31.048 33.543 -2.495 RESID 23 (K): H 7.167 7.167 7.849 -0.682 RESID 24 (G): N 105.329 105.329 107.092 -1.763 RESID 24 (G): C 173.680 173.680 173.941 -0.261 RESID 24 (G): CA 44.313 44.313 45.405 -1.092 RESID 24 (G): H 7.504 7.504 8.404 -0.900 RESID 25 (Y): N 119.528 119.528 119.825 -0.297 RESID 25 (Y): C 174.779 174.779 173.956 0.823 RESID 25 (Y): CA 57.761 57.761 57.590 0.171 RESID 25 (Y): CB 39.301 39.301 38.165 1.136 RESID 25 (Y): H 7.817 7.817 7.311 0.506 RESID 26 (S): N 115.815 115.815 117.755 -1.940 RESID 26 (S): C 173.860 173.860 174.090 -0.230 RESID 26 (S): CA 56.083 56.083 58.846 -2.763 RESID 26 (S): CB 63.275 63.275 64.570 -1.296 RESID 26 (S): H 8.475 8.475 8.587 -0.112 RESID 27 (W): N 126.476 126.476 120.498 5.978 RESID 27 (W): C 174.141 174.141 176.347 -2.206 RESID 27 (W): CA 58.400 58.400 57.712 0.688 RESID 27 (W): CB 29.210 29.210 29.084 0.126 RESID 27 (W): H 8.720 8.720 8.124 0.596 RESID 28 (S): N 114.011 114.011 115.115 -1.104 RESID 28 (S): C 172.859 172.859 175.671 -2.812 RESID 28 (S): CA 66.186 66.186 59.550 6.636 RESID 28 (S): CB 61.996 61.996 62.297 -0.301 RESID 28 (S): H 8.034 8.034 7.405 0.629 RESID 29 (Q): N 120.138 120.138 117.133 3.005 RESID 29 (Q): C 177.250 177.250 176.727 0.523 RESID 29 (Q): CA 55.170 55.170 56.646 -1.476 RESID 29 (Q): CB 28.339 28.339 29.135 -0.796 RESID 29 (Q): H 7.323 7.323 7.963 -0.640 RESID 30 (F): N 113.775 113.775 120.393 -6.618 RESID 30 (F): C 176.814 176.814 176.297 0.517 RESID 30 (F): CA 56.163 56.163 60.406 -4.243 RESID 30 (F): CB 37.840 37.840 39.636 -1.796 RESID 30 (F): H 6.778 6.778 7.852 -1.074 RESID 31 (S): N 113.941 113.941 110.998 2.943 RESID 31 (S): C 173.487 173.487 173.824 -0.337 RESID 31 (S): CA 57.841 57.841 58.571 -0.730 RESID 31 (S): CB 63.275 63.275 65.687 -2.412 RESID 31 (S): H 7.530 7.530 7.939 -0.409 RESID 32 (D): N 122.131 122.131 120.835 1.296 RESID 32 (D): C 175.938 175.938 175.028 0.910 RESID 32 (D): CA 53.446 53.446 55.871 -2.425 RESID 32 (D): CB 39.701 39.701 40.237 -0.536 RESID 32 (D): H 8.223 8.223 8.703 -0.480 RESID 33 (V): N 118.703 118.703 112.206 6.497 RESID 33 (V): C 176.001 176.001 175.875 0.126 RESID 33 (V): CA 61.574 61.574 61.025 0.549 RESID 33 (V): CB 31.310 31.310 31.842 -0.532 RESID 33 (V): H 7.813 7.813 7.666 0.147 RESID 34 (E): N 123.764 123.764 124.211 -0.447 RESID 34 (E): C 176.340 176.340 175.968 0.372 RESID 34 (E): CA 55.523 55.523 55.895 -0.372 RESID 34 (E): CB 28.993 28.993 27.945 1.048 RESID 34 (E): H 8.295 8.295 8.713 -0.418 RESID 35 (E): N 121.359 121.359 119.849 1.510 RESID 35 (E): C 175.838 175.838 176.220 -0.382 RESID 35 (E): CA 56.163 56.163 56.426 -0.263 RESID 35 (E): CB 28.913 28.913 29.418 -0.505 RESID 35 (E): H 8.017 8.017 7.995 0.022 RESID 36 (N): N 119.106 119.106 120.879 -1.773 RESID 36 (N): C 174.719 174.719 175.233 -0.514 RESID 36 (N): CA 52.704 52.704 53.937 -1.233 RESID 36 (N): CB 37.680 37.680 38.789 -1.109 RESID 36 (N): H 8.355 8.355 8.642 -0.287 RESID 37 (R): N 121.744 121.744 118.930 2.814 RESID 37 (R): C 176.158 176.158 175.109 1.049 RESID 37 (R): CA 55.261 55.261 56.977 -1.716 RESID 37 (R): CB 29.290 29.290 29.890 -0.600 RESID 37 (R): H 8.202 8.202 8.035 0.167 RESID 38 (T): N 115.798 115.798 112.677 3.121 RESID 38 (T): C 174.120 174.120 173.788 0.332 RESID 38 (T): CA 61.254 61.254 61.421 -0.167 RESID 38 (T): CB 68.686 68.686 68.031 0.655 RESID 38 (T): H 8.165 8.165 8.390 -0.225 RESID 39 (E): N 123.018 123.018 122.679 0.339 RESID 39 (E): C 175.359 175.359 176.179 -0.820 RESID 39 (E): CA 55.341 55.341 56.486 -1.145 RESID 39 (E): CB 29.050 29.050 29.942 -0.892 RESID 39 (E): H 8.286 8.286 8.164 0.122 RESID 40 (A): N 126.206 126.206 123.688 2.518 RESID 40 (A): CA 49.587 49.587 51.444 -1.857 RESID 40 (A): CB 16.824 16.824 18.222 -1.398 RESID 40 (A): H 8.266 8.266 8.439 -0.173 RESID 42 (E): N 121.227 121.227 119.052 2.175 RESID 42 (E): C 176.857 176.857 177.532 -0.675 RESID 42 (E): CA 56.322 56.322 55.238 1.084 RESID 42 (E): CB 29.233 29.233 31.724 -2.491 RESID 42 (E): H 8.449 8.449 8.456 -0.007 RESID 43 (G): N 110.018 110.018 108.466 1.552 RESID 43 (G): C 174.180 174.180 174.731 -0.551 RESID 43 (G): CA 44.496 44.496 46.203 -1.707 RESID 43 (G): H 8.404 8.404 8.638 -0.234 RESID 44 (T): N 113.043 113.043 112.038 1.005 RESID 44 (T): C 174.599 174.599 173.593 1.006 RESID 44 (T): CA 61.174 61.174 61.429 -0.255 RESID 44 (T): CB 68.766 68.766 69.866 -1.100 RESID 44 (T): H 7.960 7.960 7.932 0.028 RESID 45 (E): N 122.967 122.967 121.151 1.816 RESID 45 (E): C 177.119 177.119 176.687 0.432 RESID 45 (E): CA 56.915 56.915 56.916 -0.001 RESID 45 (E): CB 28.571 28.571 28.174 0.397 RESID 45 (E): H 8.520 8.520 8.858 -0.338 RESID 46 (S): N 115.037 115.037 113.662 1.375 RESID 46 (S): C 176.105 176.105 175.266 0.839 RESID 46 (S): CA 58.240 58.240 60.367 -2.127 RESID 46 (S): CB 62.236 62.236 63.567 -1.331 RESID 46 (S): H 8.044 8.044 8.284 -0.240 RESID 47 (E): N 122.848 122.848 118.532 4.316 RESID 47 (E): C 177.319 177.319 176.497 0.822 RESID 47 (E): CA 56.882 56.882 57.351 -0.469 RESID 47 (E): CB 27.155 27.155 30.005 -2.850 RESID 47 (E): H 8.455 8.455 8.256 0.199 RESID 48 (M): N 119.852 119.852 116.234 3.618 RESID 48 (M): C 176.280 176.280 175.128 1.152 RESID 48 (M): CA 55.204 55.204 56.682 -1.478 RESID 48 (M): CB 28.993 28.993 33.144 -4.151 RESID 48 (M): H 8.112 8.112 8.036 0.076 RESID 49 (E): N 121.577 121.577 117.851 3.726 RESID 49 (E): C 175.978 175.978 175.628 0.350 RESID 49 (E): CA 55.843 55.843 57.269 -1.426 RESID 49 (E): CB 28.970 28.970 30.822 -1.851 RESID 49 (E): H 8.313 8.313 8.307 0.006 RESID 50 (T): N 117.663 117.663 112.821 4.842 RESID 50 (T): CA 58.959 58.959 58.640 0.319 RESID 50 (T): CB 68.606 68.606 68.666 -0.060 RESID 50 (T): H 8.150 8.150 7.797 0.353 RESID 52 (S): N 115.578 115.578 114.333 1.245 RESID 52 (S): C 174.200 174.200 174.062 0.138 RESID 52 (S): CA 57.818 57.818 58.121 -0.303 RESID 52 (S): CB 62.613 62.613 62.686 -0.073 RESID 52 (S): H 8.273 8.273 8.249 0.024 RESID 53 (A): N 125.481 125.481 124.456 1.025 RESID 53 (A): C 177.676 177.676 176.440 1.236 RESID 53 (A): CA 51.665 51.665 51.982 -0.317 RESID 53 (A): CB 17.783 17.783 20.271 -2.488 RESID 53 (A): H 8.198 8.198 7.594 0.604 RESID 54 (I): N 118.586 118.586 120.287 -1.701 RESID 54 (I): C 174.277 174.277 174.359 -0.082 RESID 54 (I): CA 61.494 61.494 60.980 0.514 RESID 54 (I): CB 37.304 37.304 37.393 -0.089 RESID 54 (I): H 7.934 7.934 8.083 -0.149 RESID 55 (N): N 121.388 121.388 120.523 0.865 RESID 55 (N): C 175.159 175.159 175.261 -0.102 RESID 55 (N): CA 52.646 52.646 52.940 -0.294 RESID 55 (N): CB 37.783 37.783 39.734 -1.951 RESID 55 (N): H 8.340 8.340 7.957 0.383 RESID 56 (G): N 108.575 108.575 108.999 -0.424 RESID 56 (G): C 173.083 173.083 174.215 -1.132 RESID 56 (G): CA 44.393 44.393 44.763 -0.370 RESID 56 (G): H 8.135 8.135 8.543 -0.408 RESID 57 (N): N 118.964 118.964 120.458 -1.494 RESID 57 (N): CA 58.115 58.115 52.842 5.273 RESID 57 (N): CB 37.828 37.828 39.164 -1.336 RESID 57 (N): H 8.023 8.023 8.293 -0.270 RESID 59 (S): N 114.720 114.720 114.911 -0.191 RESID 59 (S): C 174.182 174.182 174.628 -0.446 RESID 59 (S): CA 58.217 58.217 61.309 -3.092 RESID 59 (S): CB 62.133 62.133 62.924 -0.791 RESID 59 (S): H 8.196 8.196 8.652 -0.456 RESID 60 (W): N 121.715 121.715 114.943 6.772 RESID 60 (W): C 177.557 177.557 175.793 1.764 RESID 60 (W): CA 56.482 56.482 57.499 -1.017 RESID 60 (W): CB 28.274 28.274 29.745 -1.471 RESID 60 (W): H 7.739 7.739 7.595 0.144 RESID 61 (H): N 126.423 126.423 116.982 9.441 RESID 61 (H): C 177.557 177.557 173.712 3.845 RESID 61 (H): CA 56.379 56.379 56.986 -0.607 RESID 61 (H): CB 30.032 30.032 30.999 -0.967 RESID 61 (H): H 7.861 7.861 7.312 0.549 RESID 62 (L): N 122.945 122.945 122.799 0.146 RESID 62 (L): C 176.717 176.717 175.081 1.636 RESID 62 (L): CA 53.982 53.982 53.421 0.561 RESID 62 (L): CB 40.477 40.477 42.032 -1.555 RESID 62 (L): H 7.807 7.807 8.057 -0.250 RESID 63 (A): N 123.850 123.850 127.359 -3.509 RESID 63 (A): C 179.954 179.954 176.915 3.039 RESID 63 (A): CA 51.448 51.448 53.132 -1.684 RESID 63 (A): CB 17.383 17.383 18.715 -1.332 RESID 63 (A): H 8.086 8.086 7.682 0.404 RESID 64 (D): N 118.641 118.641 122.384 -3.743 RESID 64 (D): C 175.601 175.601 175.063 0.538 RESID 64 (D): CA 53.366 53.366 54.048 -0.682 RESID 64 (D): CB 39.941 39.941 41.063 -1.122 RESID 64 (D): H 8.100 8.100 8.316 -0.216 RESID 65 (S): N 116.272 116.272 114.868 1.404 RESID 65 (S): CA 55.443 55.443 56.342 -0.899 RESID 65 (S): CB 62.396 62.396 65.545 -3.149 RESID 65 (S): H 7.990 7.990 8.018 -0.028 RESID 67 (A): N 123.345 123.345 120.888 2.457 RESID 67 (A): C 175.914 175.914 176.094 -0.180 RESID 67 (A): CA 51.528 51.528 53.075 -1.547 RESID 67 (A): CB 17.566 17.566 17.438 0.128 RESID 67 (A): H 8.169 8.169 7.993 0.176 RESID 68 (V): N 118.753 118.753 118.738 0.015 RESID 68 (V): CA 61.037 61.037 61.989 -0.952 RESID 68 (V): CB 31.310 31.310 32.841 -1.531 RESID 68 (V): H 7.909 7.909 7.802 0.107 RESID 69 (N): N 121.462 121.462 124.679 -3.217 RESID 69 (N): C 175.399 175.399 175.399 0.000 RESID 69 (N): CA 52.726 52.726 54.733 -2.007 RESID 69 (N): CB 37.783 37.783 39.865 -2.082 RESID 69 (N): H 8.369 8.369 8.867 -0.498 RESID 70 (G): N 109.223 109.223 108.184 1.039 RESID 70 (G): C 177.057 177.057 173.259 3.798 RESID 70 (G): CA 44.553 44.553 44.669 -0.116 RESID 70 (G): H 8.248 8.248 8.047 0.201 RESID 71 (A): N 123.297 123.297 123.206 0.091 RESID 71 (A): C 175.459 175.459 177.401 -1.942 RESID 71 (A): CA 51.767 51.767 52.947 -1.180 RESID 71 (A): CB 17.543 17.543 18.316 -0.773 RESID 71 (A): H 8.065 8.065 8.247 -0.182 RESID 72 (T): N 112.143 112.143 115.352 -3.209 RESID 72 (T): C 174.999 174.999 173.415 1.584 RESID 72 (T): CA 61.094 61.094 62.749 -1.655 RESID 72 (T): CB 68.766 68.766 69.023 -0.257 RESID 72 (T): H 8.024 8.024 8.440 -0.416 RESID 73 (G): N 110.366 110.366 110.087 0.279 RESID 73 (G): C 177.297 177.297 174.483 2.814 RESID 73 (G): CA 44.473 44.473 45.612 -1.139 RESID 73 (G): H 8.227 8.227 7.561 0.666 RESID 74 (H): N 117.513 117.513 121.441 -3.928 RESID 74 (H): C 177.414 177.414 176.111 1.303 RESID 74 (H): CA 58.006 58.006 58.110 -0.104 RESID 74 (H): CB 27.155 27.155 29.974 -2.819 RESID 74 (H): H 7.853 7.853 8.845 -0.992 RESID 75 (S): N 116.418 116.418 115.774 0.644 RESID 75 (S): C 175.832 175.832 176.042 -0.210 RESID 75 (S): CA 60.514 60.514 60.155 0.359 RESID 75 (S): CB 62.156 62.156 62.656 -0.500 RESID 75 (S): H 8.169 8.169 7.871 0.298 RESID 76 (S): N 117.428 117.428 116.204 1.224 RESID 76 (S): C 176.360 176.360 175.523 0.837 RESID 76 (S): CA 60.398 60.398 60.560 -0.162 RESID 76 (S): CB 61.676 61.676 63.618 -1.942 RESID 76 (S): H 8.253 8.253 7.883 0.370 RESID 77 (S): N 116.656 116.656 116.319 0.337 RESID 77 (S): C 174.420 174.420 174.396 0.024 RESID 77 (S): CA 58.160 58.160 59.814 -1.654 RESID 77 (S): CB 62.156 62.156 64.255 -2.099 RESID 77 (S): H 8.240 8.240 7.568 0.672 RESID 78 (L): N 123.323 123.323 120.105 3.218 RESID 78 (L): C 176.960 176.960 174.901 2.059 RESID 78 (L): CA 54.484 54.484 56.221 -1.737 RESID 78 (L): CB 40.877 40.877 41.038 -0.161 RESID 78 (L): H 8.125 8.125 8.215 -0.090 RESID 79 (D): N 120.229 120.229 120.419 -0.190 RESID 79 (D): C 175.698 175.698 175.865 -0.167 RESID 79 (D): CA 53.685 53.685 53.879 -0.194 RESID 79 (D): CB 40.260 40.260 40.592 -0.332 RESID 79 (D): H 8.080 8.080 8.428 -0.348 RESID 80 (A): N 124.162 124.162 122.336 1.826 RESID 80 (A): C 174.240 174.240 178.030 -3.790 RESID 80 (A): CA 51.745 51.745 51.517 0.228 RESID 80 (A): CB 17.783 17.783 19.961 -2.178 RESID 80 (A): H 8.021 8.021 7.386 0.635 RESID 81 (R): N 119.064 119.064 120.452 -1.388 RESID 81 (R): C 175.961 175.961 175.565 0.396 RESID 81 (R): CA 60.398 60.398 57.145 3.253 RESID 81 (R): CB 31.390 31.390 28.314 3.076 RESID 81 (R): H 7.988 7.988 8.717 -0.729 RESID 82 (E): N 121.381 121.381 117.317 4.064 RESID 82 (E): C 175.858 175.858 175.075 0.783 RESID 82 (E): CA 55.843 55.843 55.901 -0.058 RESID 82 (E): CB 28.993 28.993 31.345 -2.352 RESID 82 (E): H 8.269 8.269 8.146 0.123 RESID 83 (V): N 122.576 122.576 118.820 3.756 RESID 83 (V): C 176.340 176.340 174.631 1.709 RESID 83 (V): CA 61.197 61.197 61.638 -0.441 RESID 83 (V): CB 29.392 29.392 32.909 -3.517 RESID 83 (V): H 8.664 8.664 7.717 0.947 RESID 84 (I): N 125.510 125.510 122.161 3.349 RESID 84 (I): CA 57.738 57.738 58.997 -1.259 RESID 84 (I): CB 37.121 37.121 37.513 -0.392 RESID 84 (I): H 8.282 8.282 8.253 0.029 RESID 86 (M): N 121.740 121.740 116.135 5.605 RESID 86 (M): C 174.882 174.882 175.449 -0.567 RESID 86 (M): CA 55.580 55.580 56.010 -0.430 RESID 86 (M): CB 28.890 28.890 32.332 -3.442 RESID 86 (M): H 8.264 8.264 7.475 0.789 RESID 87 (A): N 124.732 124.732 122.856 1.876 RESID 87 (A): C 175.941 175.941 176.937 -0.996 RESID 87 (A): CA 49.850 49.850 52.041 -2.191 RESID 87 (A): CB 17.566 17.566 20.395 -2.829 RESID 87 (A): H 8.079 8.079 8.010 0.069 RESID 88 (A): N 121.664 121.664 122.243 -0.579 RESID 88 (A): C 177.523 177.523 177.806 -0.283 RESID 88 (A): CA 56.151 56.151 52.955 3.196 RESID 88 (A): CB 17.463 17.463 17.340 0.123 RESID 88 (A): H 7.951 7.951 7.884 0.067 RESID 89 (V): N 119.415 119.415 116.884 2.531 RESID 89 (V): C 176.857 176.857 175.918 0.939 RESID 89 (V): CA 61.836 61.836 64.055 -2.220 RESID 89 (V): CB 31.071 31.071 31.065 0.006 RESID 89 (V): H 8.161 8.161 8.300 -0.139 RESID 90 (K): N 121.221 121.221 117.088 4.133 RESID 90 (K): C 175.559 175.559 178.043 -2.484 RESID 90 (K): CA 56.083 56.083 57.639 -1.556 RESID 90 (K): CB 28.913 28.913 32.605 -3.692 RESID 90 (K): H 8.529 8.529 7.726 0.803 RESID 91 (Q): N 115.879 115.879 119.654 -3.775 RESID 91 (Q): C 176.950 176.950 177.878 -0.928 RESID 91 (Q): CA 57.921 57.921 58.729 -0.808 RESID 91 (Q): CB 27.235 27.235 28.592 -1.357 RESID 91 (Q): H 7.973 7.973 8.292 -0.319 RESID 92 (A): N 119.538 119.538 122.475 -2.937 RESID 92 (A): C 179.537 179.537 179.823 -0.286 RESID 92 (A): CA 54.245 54.245 55.201 -0.956 RESID 92 (A): CB 16.767 16.767 18.261 -1.494 RESID 92 (A): H 7.661 7.661 8.098 -0.437 RESID 93 (L): N 120.236 120.236 118.824 1.412 RESID 93 (L): C 179.075 179.075 179.212 -0.137 RESID 93 (L): CA 57.787 57.787 57.350 0.437 RESID 93 (L): CB 40.557 40.557 40.805 -0.248 RESID 93 (L): H 8.544 8.544 8.017 0.527 RESID 94 (R): N 118.361 118.361 120.026 -1.665 RESID 94 (R): C 178.396 178.396 178.523 -0.127 RESID 94 (R): CA 59.736 59.736 59.067 0.669 RESID 94 (R): CB 28.091 28.091 29.438 -1.347 RESID 94 (R): H 8.057 8.057 7.992 0.065 RESID 95 (E): N 115.851 115.851 119.715 -3.864 RESID 95 (E): C 179.794 179.794 178.525 1.269 RESID 95 (E): CA 58.217 58.217 59.704 -1.487 RESID 95 (E): CB 28.091 28.091 29.761 -1.670 RESID 95 (E): H 7.737 7.737 7.837 -0.100 RESID 96 (A): N 122.958 122.958 120.359 2.599 RESID 96 (A): C 181.313 181.313 179.664 1.649 RESID 96 (A): CA 54.302 54.302 54.934 -0.632 RESID 96 (A): CB 17.703 17.703 18.610 -0.907 RESID 96 (A): H 8.824 8.824 8.137 0.687 RESID 97 (G): N 108.363 108.363 106.754 1.609 RESID 97 (G): C 178.177 178.177 175.792 2.385 RESID 97 (G): CA 45.991 45.991 47.090 -1.099 RESID 97 (G): H 9.088 9.088 8.434 0.654 RESID 98 (D): N 122.197 122.197 123.396 -1.199 RESID 98 (D): C 178.715 178.715 177.914 0.801 RESID 98 (D): CA 57.019 57.019 57.675 -0.655 RESID 98 (D): CB 38.479 38.479 40.819 -2.340 RESID 98 (D): H 8.102 8.102 8.058 0.044 RESID 99 (E): N 120.103 120.103 119.453 0.650 RESID 99 (E): C 179.513 179.513 179.347 0.166 RESID 99 (E): CA 53.752 53.752 59.260 -5.508 RESID 99 (E): CB 28.491 28.491 29.579 -1.088 RESID 99 (E): H 8.115 8.115 7.711 0.404 RESID 100 (F): N 120.218 120.218 117.622 2.596 RESID 100 (F): C 178.618 178.618 177.549 1.069 RESID 100 (F): CA 57.460 57.460 60.545 -3.085 RESID 100 (F): CB 40.336 40.336 38.474 1.863 RESID 100 (F): H 8.535 8.535 7.656 0.879 RESID 101 (E): N 117.531 117.531 121.928 -4.397 RESID 101 (E): C 177.339 177.339 178.950 -1.611 RESID 101 (E): CA 57.601 57.601 60.052 -2.451 RESID 101 (E): CB 28.593 28.593 29.953 -1.360 RESID 101 (E): H 8.032 8.032 8.240 -0.208 RESID 102 (L): N 116.641 116.641 116.774 -0.133 RESID 102 (L): CA 56.588 56.588 57.815 -1.226 RESID 102 (L): CB 40.773 40.773 41.644 -0.871 RESID 102 (L): H 7.369 7.369 8.089 -0.720 RESID 103 (R): N 115.854 115.854 118.437 -2.583 RESID 103 (R): C 177.605 177.605 179.218 -1.613 RESID 103 (R): CA 58.987 58.987 58.852 0.135 RESID 103 (R): CB 31.150 31.150 31.216 -0.066 RESID 103 (R): H 7.472 7.472 7.526 -0.054 RESID 104 (Y): N 119.078 119.078 119.462 -0.384 RESID 104 (Y): C 174.962 174.962 177.522 -2.560 RESID 104 (Y): CA 60.841 60.841 58.745 2.096 RESID 104 (Y): CB 36.628 36.628 37.686 -1.058 RESID 104 (Y): H 7.904 7.904 8.954 -1.050 RESID 105 (R): N 119.378 119.378 121.067 -1.689 RESID 105 (R): C 178.395 178.395 177.910 0.485 RESID 105 (R): CA 57.921 57.921 59.222 -1.301 RESID 105 (R): CB 27.794 27.794 29.709 -1.915 RESID 105 (R): H 7.195 7.195 8.114 -0.919 RESID 106 (R): N 118.875 118.875 118.902 -0.027 RESID 106 (R): C 177.257 177.257 176.744 0.513 RESID 106 (R): CA 56.915 56.915 56.909 0.006 RESID 106 (R): CB 27.554 27.554 30.578 -3.024 RESID 106 (R): H 8.452 8.452 7.725 0.727 RESID 107 (A): N 121.864 121.864 117.923 3.941 RESID 107 (A): C 175.701 175.701 176.889 -1.188 RESID 107 (A): CA 54.644 54.644 53.532 1.112 RESID 107 (A): CB 17.063 17.063 17.197 -0.134 RESID 107 (A): H 7.839 7.839 8.132 -0.293 RESID 108 (F): N 121.984 121.984 115.064 6.920 RESID 108 (F): C 174.982 174.982 175.426 -0.444 RESID 108 (F): CA 57.042 57.042 57.025 0.017 RESID 108 (F): CB 39.838 39.838 40.187 -0.349 RESID 108 (F): H 8.392 8.392 8.205 0.187 RESID 109 (S): N 114.585 114.585 117.444 -2.859 RESID 109 (S): C 175.421 175.421 175.462 -0.041 RESID 109 (S): CA 55.044 55.044 58.471 -3.427 RESID 109 (S): CB 63.241 63.241 63.726 -0.485 RESID 109 (S): H 7.810 7.810 7.901 -0.091 RESID 110 (D): N 119.725 119.725 120.959 -1.234 RESID 110 (D): C 178.196 178.196 178.068 0.128 RESID 110 (D): CA 55.980 55.980 56.817 -0.837 RESID 110 (D): CB 37.840 37.840 39.926 -2.086 RESID 110 (D): H 8.380 8.380 8.626 -0.246 RESID 111 (L): N 120.827 120.827 120.564 0.263 RESID 111 (L): C 178.804 178.804 178.146 0.658 RESID 111 (L): CA 57.099 57.099 57.987 -0.888 RESID 111 (L): CB 40.797 40.797 41.055 -0.258 RESID 111 (L): H 7.783 7.783 7.745 0.038 RESID 112 (T): N 109.101 109.101 110.434 -1.333 RESID 112 (T): C 177.157 177.157 176.414 0.743 RESID 112 (T): CA 64.690 64.690 64.933 -0.243 RESID 112 (T): CB 67.407 67.407 68.169 -0.762 RESID 112 (T): H 8.331 8.331 7.870 0.461 RESID 113 (S): N 115.811 115.811 115.328 0.483 RESID 113 (S): C 175.319 175.319 175.169 0.150 RESID 113 (S): CA 59.736 59.736 59.977 -0.241 RESID 113 (S): CB 62.213 62.213 62.920 -0.707 RESID 113 (S): H 7.645 7.645 7.640 0.005 RESID 114 (Q): N 118.421 118.421 119.500 -1.079 RESID 114 (Q): C 175.978 175.978 175.066 0.912 RESID 114 (Q): CA 56.459 56.459 56.072 0.387 RESID 114 (Q): CB 28.011 28.011 29.728 -1.717 RESID 114 (Q): H 7.614 7.614 7.917 -0.303 RESID 115 (L): N 118.236 118.236 116.310 1.926 RESID 115 (L): C 176.198 176.198 175.690 0.508 RESID 115 (L): CA 54.804 54.804 55.850 -1.046 RESID 115 (L): CB 42.555 42.555 44.455 -1.900 RESID 115 (L): H 7.383 7.383 7.713 -0.330 RESID 116 (H): N 119.694 119.694 117.325 2.369 RESID 116 (H): C 174.122 174.122 174.574 -0.452 RESID 116 (H): CA 56.379 56.379 57.999 -1.620 RESID 116 (H): CB 28.251 28.251 29.251 -1.000 RESID 116 (H): H 8.158 8.158 7.899 0.259 RESID 117 (I): N 122.347 122.347 115.638 6.709 RESID 117 (I): C 176.377 176.377 175.798 0.579 RESID 117 (I): CA 60.717 60.717 61.758 -1.041 RESID 117 (I): CB 37.224 37.224 34.699 2.525 RESID 117 (I): H 8.658 8.658 8.417 0.241 RESID 118 (T): N 115.798 115.798 115.312 0.486 RESID 118 (T): CA 57.921 57.921 61.091 -3.170 RESID 118 (T): CB 63.434 63.434 68.941 -5.507 RESID 118 (T): H 8.227 8.227 7.805 0.422 RESID 120 (G): N 109.574 109.574 107.985 1.589 RESID 120 (G): C 180.495 180.495 174.429 6.066 RESID 120 (G): CA 44.393 44.393 43.874 0.519 RESID 120 (G): H 8.429 8.429 8.045 0.384 RESID 121 (T): N 113.419 113.419 116.753 -3.334 RESID 121 (T): C 178.096 178.096 175.369 2.727 RESID 121 (T): CA 62.041 62.041 64.325 -2.284 RESID 121 (T): CB 63.994 63.994 68.891 -4.897 RESID 121 (T): H 7.774 7.774 7.625 0.149 RESID 122 (A): N 121.876 121.876 122.886 -1.010 RESID 122 (A): C 177.397 177.397 178.446 -1.049 RESID 122 (A): CA 52.624 52.624 52.946 -0.322 RESID 122 (A): CB 18.525 18.525 18.926 -0.401 RESID 122 (A): H 7.944 7.944 7.639 0.305 RESID 123 (Y): N 120.931 120.931 116.863 4.068 RESID 123 (Y): C 176.060 176.060 177.409 -1.349 RESID 123 (Y): CA 60.055 60.055 60.570 -0.515 RESID 123 (Y): CB 36.482 36.482 37.096 -0.614 RESID 123 (Y): H 8.748 8.748 8.689 0.059 RESID 124 (Q): N 115.002 115.002 119.990 -4.988 RESID 124 (Q): C 178.098 178.098 178.673 -0.575 RESID 124 (Q): CA 58.640 58.640 59.562 -0.922 RESID 124 (Q): CB 26.516 26.516 27.610 -1.093 RESID 124 (Q): H 8.454 8.454 7.923 0.531 RESID 125 (S): N 114.135 114.135 114.826 -0.691 RESID 125 (S): C 179.557 179.557 176.098 3.459 RESID 125 (S): CA 61.357 61.357 60.855 0.502 RESID 125 (S): CB 61.357 61.357 63.232 -1.875 RESID 125 (S): H 7.283 7.283 7.842 -0.559 RESID 126 (F): N 113.327 113.327 122.453 -9.126 RESID 126 (F): C 174.879 174.879 176.656 -1.777 RESID 126 (F): CA 61.117 61.117 60.654 0.464 RESID 126 (F): CB 37.703 37.703 38.418 -0.715 RESID 126 (F): H 6.606 6.606 7.701 -1.095 RESID 127 (E): N 119.398 119.398 118.552 0.846 RESID 127 (E): C 176.857 176.857 178.507 -1.650 RESID 127 (E): CA 58.058 58.058 59.248 -1.190 RESID 127 (E): CB 28.890 28.890 29.024 -0.134 RESID 127 (E): H 8.546 8.546 8.424 0.122 RESID 128 (Q): N 114.754 114.754 118.900 -4.146 RESID 128 (Q): C 178.356 178.356 178.444 -0.088 RESID 128 (Q): CA 58.080 58.080 58.611 -0.531 RESID 128 (Q): CB 26.995 26.995 28.537 -1.542 RESID 128 (Q): H 7.525 7.525 7.434 0.091 RESID 129 (V): N 118.194 118.194 120.524 -2.330 RESID 129 (V): C 177.756 177.756 178.301 -0.545 RESID 129 (V): CA 65.090 65.090 67.253 -2.163 RESID 129 (V): CB 30.249 30.249 31.507 -1.258 RESID 129 (V): H 7.036 7.036 8.214 -1.178 RESID 130 (V): N 119.459 119.459 118.944 0.515 RESID 130 (V): C 177.714 177.714 177.467 0.247 RESID 130 (V): CA 65.409 65.409 66.024 -0.615 RESID 130 (V): CB 29.472 29.472 30.241 -0.769 RESID 130 (V): H 7.831 7.831 8.200 -0.369 RESID 131 (N): N 117.212 117.212 118.640 -1.428 RESID 131 (N): C 178.775 178.775 177.302 1.473 RESID 131 (N): CA 54.644 54.644 56.826 -2.182 RESID 131 (N): CB 36.265 36.265 38.435 -2.170 RESID 131 (N): H 8.374 8.374 8.108 0.266 RESID 132 (E): N 118.393 118.393 119.068 -0.675 RESID 132 (E): C 179.097 179.097 178.310 0.787 RESID 132 (E): CA 57.978 57.978 58.739 -0.761 RESID 132 (E): CB 27.372 27.372 29.485 -2.113 RESID 132 (E): H 7.226 7.226 7.819 -0.593 RESID 133 (L): N 120.835 120.835 119.460 1.375 RESID 133 (L): C 178.016 178.016 177.836 0.180 RESID 133 (L): CA 56.802 56.802 56.751 0.051 RESID 133 (L): CB 39.781 39.781 41.766 -1.985 RESID 133 (L): H 7.467 7.467 7.418 0.049 RESID 134 (F): N 112.847 112.847 118.387 -5.540 RESID 134 (F): C 176.258 176.258 176.818 -0.560 RESID 134 (F): CA 56.539 56.539 58.892 -2.353 RESID 134 (F): CB 37.863 37.863 39.336 -1.473 RESID 134 (F): H 6.926 6.926 8.406 -1.480 RESID 135 (R): N 123.664 123.664 119.319 4.345 RESID 135 (R): C 176.957 176.957 176.641 0.316 RESID 135 (R): CA 58.937 58.937 58.621 0.316 RESID 135 (R): CB 28.011 28.011 30.131 -2.120 RESID 135 (R): H 7.144 7.144 7.692 -0.548 RESID 136 (D): N 116.448 116.448 115.048 1.400 RESID 136 (D): C 175.339 175.339 176.354 -1.015 RESID 136 (D): CA 53.343 53.343 53.610 -0.267 RESID 136 (D): CB 39.598 39.598 42.051 -2.453 RESID 136 (D): H 8.607 8.607 7.721 0.886 RESID 137 (G): N 108.506 108.506 108.898 -0.392 RESID 137 (G): C 172.324 172.324 174.185 -1.861 RESID 137 (G): CA 42.795 42.795 45.888 -3.093 RESID 137 (G): H 7.468 7.468 7.693 -0.225 RESID 138 (V): N 120.519 120.519 122.547 -2.028 RESID 138 (V): C 174.160 174.160 174.027 0.133 RESID 138 (V): CA 61.893 61.893 61.279 0.614 RESID 138 (V): CB 30.808 30.808 31.020 -0.212 RESID 138 (V): H 8.181 8.181 7.597 0.584 RESID 139 (N): N 115.573 115.573 121.343 -5.770 RESID 139 (N): C 174.959 174.959 176.133 -1.174 RESID 139 (N): CA 51.025 51.025 52.283 -1.258 RESID 139 (N): CB 38.639 38.639 39.129 -0.490 RESID 139 (N): H 6.261 6.261 8.250 -1.989 RESID 140 (W): N 118.231 118.231 125.549 -7.318 RESID 140 (W): C 177.976 177.976 177.881 0.095 RESID 140 (W): CA 60.135 60.135 57.982 2.153 RESID 140 (W): CB 29.609 29.609 29.064 0.545 RESID 140 (W): H 8.413 8.413 8.461 -0.048 RESID 141 (G): N 106.238 106.238 105.813 0.425 RESID 141 (G): C 177.297 177.297 175.791 1.506 RESID 141 (G): CA 46.471 46.471 45.992 0.479 RESID 141 (G): H 8.494 8.494 7.913 0.581 RESID 142 (R): N 121.156 121.156 122.310 -1.154 RESID 142 (R): C 177.457 177.457 178.358 -0.901 RESID 142 (R): CA 57.498 57.498 58.497 -0.999 RESID 142 (R): CB 29.609 29.609 30.145 -0.536 RESID 142 (R): H 8.104 8.104 7.503 0.601 RESID 143 (I): N 120.888 120.888 120.412 0.476 RESID 143 (I): C 177.756 177.756 176.557 1.199 RESID 143 (I): CA 65.889 65.889 64.715 1.174 RESID 143 (I): CB 35.603 35.603 38.010 -2.407 RESID 143 (I): H 7.696 7.696 8.709 -1.013 RESID 144 (V): N 120.958 120.958 118.321 2.637 RESID 144 (V): C 177.557 177.557 177.730 -0.173 RESID 144 (V): CA 67.088 67.088 65.565 1.523 RESID 144 (V): CB 30.089 30.089 30.834 -0.745 RESID 144 (V): H 8.229 8.229 7.316 0.913 RESID 145 (A): N 121.229 121.229 122.877 -1.648 RESID 145 (A): C 177.999 177.999 179.008 -1.009 RESID 145 (A): CA 54.062 54.062 54.606 -0.544 RESID 145 (A): CB 16.983 16.983 18.207 -1.224 RESID 145 (A): H 7.579 7.579 7.317 0.262 RESID 146 (F): N 119.338 119.338 120.480 -1.142 RESID 146 (F): C 179.432 179.432 176.638 2.794 RESID 146 (F): CA 61.169 61.169 61.850 -0.681 RESID 146 (F): CB 37.863 37.863 39.029 -1.166 RESID 146 (F): H 7.985 7.985 8.487 -0.502 RESID 147 (F): N 119.900 119.900 116.340 3.560 RESID 147 (F): C 177.399 177.399 177.852 -0.453 RESID 147 (F): CA 59.119 59.119 60.691 -1.572 RESID 147 (F): CB 39.438 39.438 37.162 2.276 RESID 147 (F): H 7.824 7.824 7.750 0.074 RESID 148 (S): N 114.725 114.725 114.983 -0.258 RESID 148 (S): C 177.357 177.357 176.708 0.649 RESID 148 (S): CA 63.115 63.115 61.129 1.986 RESID 148 (S): CB 61.893 61.893 62.756 -0.863 RESID 148 (S): H 8.423 8.423 7.413 1.010 RESID 149 (F): N 124.361 124.361 119.928 4.433 RESID 149 (F): C 176.338 176.338 176.563 -0.225 RESID 149 (F): CA 59.336 59.336 60.186 -0.850 RESID 149 (F): CB 37.281 37.281 38.775 -1.494 RESID 149 (F): H 9.097 9.097 8.044 1.053 RESID 150 (G): N 105.935 105.935 103.238 2.697 RESID 150 (G): C 176.398 176.398 174.012 2.386 RESID 150 (G): CA 47.030 47.030 44.604 2.426 RESID 150 (G): H 7.937 7.937 7.808 0.129 RESID 151 (G): N 107.449 107.449 107.737 -0.288 RESID 151 (G): C 174.300 174.300 175.443 -1.143 RESID 151 (G): CA 46.950 46.950 45.417 1.533 RESID 151 (G): H 8.803 8.803 7.905 0.898 RESID 152 (A): N 124.384 124.384 126.027 -1.643 RESID 152 (A): C 177.636 177.636 179.582 -1.946 RESID 152 (A): CA 54.142 54.142 54.557 -0.415 RESID 152 (A): CB 17.063 17.063 18.601 -1.538 RESID 152 (A): H 8.232 8.232 8.036 0.196 RESID 153 (L): N 118.871 118.871 118.392 0.479 RESID 153 (L): C 179.937 179.937 177.898 2.039 RESID 153 (L): CA 56.588 56.588 57.698 -1.110 RESID 153 (L): CB 40.660 40.660 41.290 -0.630 RESID 153 (L): H 8.159 8.159 7.711 0.448 RESID 154 (C): N 118.554 118.554 116.804 1.750 RESID 154 (C): C 177.332 177.332 176.813 0.519 RESID 154 (C): CA 60.296 60.296 61.384 -1.088 RESID 154 (C): CB 25.237 25.237 26.735 -1.498 RESID 154 (C): H 8.049 8.049 8.140 -0.091 RESID 155 (V): N 118.474 118.474 120.427 -1.953 RESID 155 (V): C 175.723 175.723 177.896 -2.173 RESID 155 (V): CA 66.129 66.129 65.895 0.234 RESID 155 (V): CB 30.728 30.728 31.641 -0.913 RESID 155 (V): H 8.016 8.016 7.387 0.629 RESID 156 (E): N 119.114 119.114 120.024 -0.910 RESID 156 (E): C 178.036 178.036 178.957 -0.921 RESID 156 (E): CA 61.278 61.278 59.370 1.907 RESID 156 (E): CB 27.452 27.452 29.669 -2.217 RESID 156 (E): H 8.025 8.025 7.933 0.092 RESID 157 (S): N 113.391 113.391 116.087 -2.696 RESID 157 (S): C 175.299 175.299 176.595 -1.296 RESID 157 (S): CA 62.373 62.373 61.403 0.970 RESID 157 (S): CB 60.854 60.854 62.777 -1.923 RESID 157 (S): H 7.629 7.629 7.717 -0.088 RESID 158 (V): N 120.493 120.493 121.108 -0.615 RESID 158 (V): C 173.977 173.977 178.257 -4.280 RESID 158 (V): CA 65.729 65.729 66.136 -0.407 RESID 158 (V): CB 29.609 29.609 31.301 -1.692 RESID 158 (V): H 7.374 7.374 7.918 -0.544 RESID 159 (D): N 123.215 123.215 119.629 3.586 RESID 159 (D): C 177.696 177.696 177.717 -0.021 RESID 159 (D): CA 56.619 56.619 56.390 0.229 RESID 159 (D): CB 39.918 39.918 40.706 -0.788 RESID 159 (D): H 8.309 8.309 7.591 0.718 RESID 160 (K): N 115.648 115.648 117.768 -2.120 RESID 160 (K): C 174.839 174.839 175.468 -0.629 RESID 160 (K): CA 55.101 55.101 56.489 -1.389 RESID 160 (K): CB 30.488 30.488 32.885 -2.397 RESID 160 (K): H 7.541 7.541 7.398 0.143 RESID 161 (E): N 113.911 113.911 115.837 -1.926 RESID 161 (E): C 175.781 175.781 175.526 0.255 RESID 161 (E): CA 56.779 56.779 57.134 -0.355 RESID 161 (E): CB 25.054 25.054 27.020 -1.966 RESID 161 (E): H 7.842 7.842 7.838 0.004 RESID 162 (M): N 118.882 118.882 119.609 -0.727 RESID 162 (M): C 176.597 176.597 175.499 1.098 RESID 162 (M): CA 52.646 52.646 55.891 -3.245 RESID 162 (M): CB 30.488 30.488 33.981 -3.493 RESID 162 (M): H 8.420 8.420 8.392 0.028 RESID 163 (Q): N 119.366 119.366 117.483 1.883 RESID 163 (Q): C 177.397 177.397 175.948 1.449 RESID 163 (Q): CA 59.176 59.176 57.008 2.167 RESID 163 (Q): CB 26.093 26.093 28.410 -2.317 RESID 163 (Q): H 8.615 8.615 8.524 0.091 RESID 164 (V): N 116.957 116.957 116.828 0.129 RESID 164 (V): C 175.459 175.459 176.425 -0.966 RESID 164 (V): CA 62.852 62.852 64.318 -1.466 RESID 164 (V): CB 30.089 30.089 31.971 -1.882 RESID 164 (V): H 7.938 7.938 8.261 -0.323 RESID 165 (L): N 117.124 117.124 118.416 -1.292 RESID 165 (L): C 177.714 177.714 178.358 -0.644 RESID 165 (L): CA 55.683 55.683 57.208 -1.525 RESID 165 (L): CB 39.678 39.678 42.035 -2.357 RESID 165 (L): H 7.741 7.741 7.764 -0.023 RESID 166 (V): N 119.434 119.434 119.825 -0.391 RESID 166 (V): C 176.817 176.817 177.369 -0.552 RESID 166 (V): CA 66.848 66.848 66.239 0.609 RESID 166 (V): CB 29.370 29.370 31.175 -1.805 RESID 166 (V): H 7.342 7.342 8.376 -1.034 RESID 167 (S): N 110.775 110.775 113.669 -2.894 RESID 167 (S): C 176.737 176.737 176.294 0.443 RESID 167 (S): CA 60.215 60.215 60.743 -0.528 RESID 167 (S): CB 61.654 61.654 62.804 -1.150 RESID 167 (S): H 8.099 8.099 7.644 0.455 RESID 168 (R): N 122.916 122.916 121.802 1.114 RESID 168 (R): C 175.439 175.439 179.025 -3.586 RESID 168 (R): CA 60.615 60.615 58.651 1.964 RESID 168 (R): CB 28.011 28.011 30.139 -2.128 RESID 168 (R): H 6.596 6.596 7.493 -0.897 RESID 169 (I): N 118.335 118.335 120.314 -1.979 RESID 169 (I): C 177.779 177.779 177.696 0.083 RESID 169 (I): CA 64.131 64.131 65.652 -1.521 RESID 169 (I): CB 36.961 36.961 37.686 -0.725 RESID 169 (I): H 7.928 7.928 8.762 -0.834 RESID 170 (A): N 119.271 119.271 122.062 -2.791 RESID 170 (A): C 179.195 179.195 179.108 0.087 RESID 170 (A): CA 53.902 53.902 55.158 -1.256 RESID 170 (A): CB 16.824 16.824 17.853 -1.029 RESID 170 (A): H 7.672 7.672 8.086 -0.414 RESID 171 (A): N 120.393 120.393 121.053 -0.660 RESID 171 (A): C 180.833 180.833 178.907 1.926 RESID 171 (A): CA 54.142 54.142 54.828 -0.686 RESID 171 (A): CB 16.504 16.504 18.258 -1.754 RESID 171 (A): H 7.258 7.258 7.915 -0.657 RESID 172 (W): N 121.501 121.501 119.588 1.913 RESID 172 (W): C 179.350 179.350 178.688 0.662 RESID 172 (W): CA 57.019 57.019 59.840 -2.821 RESID 172 (W): CB 27.292 27.292 29.719 -2.427 RESID 172 (W): H 8.936 8.936 8.199 0.737 RESID 173 (M): N 117.211 117.211 119.566 -2.355 RESID 173 (M): C 176.158 176.158 178.221 -2.063 RESID 173 (M): CA 60.238 60.238 60.468 -0.230 RESID 173 (M): CB 28.833 28.833 32.769 -3.936 RESID 173 (M): H 8.885 8.885 9.156 -0.271 RESID 174 (A): N 120.901 120.901 119.607 1.294 RESID 174 (A): C 178.875 178.875 179.709 -0.834 RESID 174 (A): CA 54.861 54.861 55.300 -0.439 RESID 174 (A): CB 16.687 16.687 18.105 -1.419 RESID 174 (A): H 8.206 8.206 8.086 0.120 RESID 175 (T): N 116.591 116.591 116.750 -0.159 RESID 175 (T): C 174.782 174.782 176.451 -1.669 RESID 175 (T): CA 66.209 66.209 67.365 -1.156 RESID 175 (T): CB 68.046 68.046 69.013 -0.967 RESID 175 (T): H 8.530 8.530 7.533 0.997 RESID 176 (Y): N 123.375 123.375 123.134 0.241 RESID 176 (Y): C 179.255 179.255 177.721 1.534 RESID 176 (Y): CA 62.373 62.373 62.411 -0.038 RESID 176 (Y): CB 37.863 37.863 38.929 -1.066 RESID 176 (Y): H 8.822 8.822 8.584 0.238 RESID 177 (L): N 119.511 119.511 119.505 0.006 RESID 177 (L): C 177.979 177.979 178.278 -0.299 RESID 177 (L): CA 58.457 58.457 58.906 -0.449 RESID 177 (L): CB 41.276 41.276 42.237 -0.961 RESID 177 (L): H 8.759 8.759 8.968 -0.209 RESID 178 (N): N 117.233 117.233 115.230 2.003 RESID 178 (N): C 176.021 176.021 177.013 -0.992 RESID 178 (N): CA 55.843 55.843 55.588 0.255 RESID 178 (N): CB 38.103 38.103 38.653 -0.550 RESID 178 (N): H 8.333 8.333 7.784 0.549 RESID 179 (D): N 115.264 115.264 120.352 -5.088 RESID 179 (D): C 177.557 177.557 177.085 0.472 RESID 179 (D): CA 55.900 55.900 56.741 -0.841 RESID 179 (D): CB 39.279 39.279 41.302 -2.023 RESID 179 (D): H 8.451 8.451 8.126 0.325 RESID 180 (H): N 111.728 111.728 112.604 -0.876 RESID 180 (H): C 175.479 175.479 174.393 1.086 RESID 180 (H): CA 55.421 55.421 55.846 -0.425 RESID 180 (H): CB 29.609 29.609 32.014 -2.405 RESID 180 (H): H 8.073 8.073 7.605 0.468 RESID 181 (L): N 116.833 116.833 121.355 -4.522 RESID 181 (L): C 176.160 176.160 177.823 -1.663 RESID 181 (L): CA 55.021 55.021 55.893 -0.872 RESID 181 (L): CB 41.756 41.756 42.649 -0.893 RESID 181 (L): H 7.183 7.183 7.851 -0.668 RESID 182 (E): N 121.364 121.364 120.952 0.412 RESID 182 (E): CA 61.014 61.014 61.798 -0.784 RESID 182 (E): CB 25.956 25.956 27.889 -1.933 RESID 182 (E): H 8.596 8.596 8.136 0.460 RESID 184 (W): N 117.804 117.804 119.824 -2.020 RESID 184 (W): C 179.217 179.217 178.590 0.627 RESID 184 (W): CA 65.672 65.672 60.026 5.646 RESID 184 (W): CB 29.073 29.073 29.730 -0.657 RESID 184 (W): H 7.070 7.070 7.633 -0.563 RESID 185 (I): N 121.825 121.825 119.134 2.691 RESID 185 (I): C 178.655 178.655 178.314 0.341 RESID 185 (I): CA 65.272 65.272 65.493 -0.221 RESID 185 (I): CB 35.945 35.945 38.022 -2.077 RESID 185 (I): H 8.396 8.396 7.761 0.635 RESID 186 (Q): N 116.489 116.489 117.733 -1.244 RESID 186 (Q): C 179.035 179.035 177.999 1.036 RESID 186 (Q): CA 57.818 57.818 58.434 -0.616 RESID 186 (Q): CB 26.813 26.813 28.220 -1.407 RESID 186 (Q): H 8.374 8.374 7.832 0.542 RESID 187 (E): N 118.764 118.764 119.116 -0.352 RESID 187 (E): C 176.458 176.458 177.686 -1.228 RESID 187 (E): CA 57.019 57.019 57.545 -0.526 RESID 187 (E): CB 28.411 28.411 30.278 -1.867 RESID 187 (E): H 7.515 7.515 8.455 -0.940 RESID 188 (N): N 116.561 116.561 116.718 -0.157 RESID 188 (N): C 173.620 173.620 174.769 -1.149 RESID 188 (N): CA 52.863 52.863 53.008 -0.145 RESID 188 (N): CB 36.721 36.721 38.522 -1.800 RESID 188 (N): H 7.092 7.092 7.863 -0.771 RESID 189 (G): N 104.897 104.897 107.181 -2.284 RESID 189 (G): C 175.658 175.658 174.730 0.928 RESID 189 (G): CA 44.792 44.792 45.276 -0.484 RESID 189 (G): H 7.339 7.339 7.589 -0.250 RESID 190 (G): N 108.292 108.292 110.123 -1.831 RESID 190 (G): C 173.021 173.021 175.417 -2.396 RESID 190 (G): CA 43.354 43.354 45.308 -1.954 RESID 190 (G): H 8.462 8.462 8.528 -0.066 RESID 191 (W): N 118.031 118.031 120.866 -2.835 RESID 191 (W): C 178.136 178.136 177.276 0.860 RESID 191 (W): CA 59.416 59.416 59.697 -0.281 RESID 191 (W): CB 28.650 28.650 28.796 -0.146 RESID 191 (W): H 8.673 8.673 8.577 0.096 RESID 192 (D): N 117.298 117.298 118.571 -1.273 RESID 192 (D): C 179.058 179.058 177.940 1.118 RESID 192 (D): CA 56.859 56.859 57.581 -0.722 RESID 192 (D): CB 39.279 39.279 40.111 -0.832 RESID 192 (D): H 8.846 8.846 7.620 1.226 RESID 193 (T): N 116.061 116.061 111.833 4.228 RESID 193 (T): C 174.979 174.979 175.456 -0.477 RESID 193 (T): CA 65.649 65.649 65.349 0.300 RESID 193 (T): CB 67.327 67.327 68.583 -1.256 RESID 193 (T): H 7.431 7.431 7.625 -0.194 RESID 194 (F): N 121.789 121.789 123.665 -1.876 RESID 194 (F): C 176.418 176.418 177.155 -0.737 RESID 194 (F): CA 61.014 61.014 61.416 -0.402 RESID 194 (F): CB 36.881 36.881 38.913 -2.032 RESID 194 (F): H 6.527 6.527 7.728 -1.201 RESID 195 (V): N 116.988 116.988 117.986 -0.998 RESID 195 (V): C 178.078 178.078 177.715 0.363 RESID 195 (V): CA 65.752 65.752 66.480 -0.728 RESID 195 (V): CB 30.488 30.488 30.988 -0.500 RESID 195 (V): H 7.747 7.747 8.167 -0.420 RESID 196 (E): N 120.171 120.171 119.239 0.932 RESID 196 (E): C 177.976 177.976 179.015 -1.039 RESID 196 (E): CA 58.320 58.320 59.113 -0.793 RESID 196 (E): CB 28.673 28.673 29.410 -0.737 RESID 196 (E): H 7.497 7.497 7.240 0.257 RESID 197 (L): N 117.210 117.210 116.572 0.638 RESID 197 (L): C 178.376 178.376 179.246 -0.870 RESID 197 (L): CA 55.900 55.900 58.178 -2.277 RESID 197 (L): CB 42.395 42.395 41.049 1.346 RESID 197 (L): H 7.626 7.626 8.205 -0.579 RESID 198 (Y): N 115.681 115.681 119.544 -3.863 RESID 198 (Y): C 176.577 176.577 176.791 -0.214 RESID 198 (Y): CA 58.377 58.377 59.866 -1.489 RESID 198 (Y): CB 37.521 37.521 38.620 -1.099 RESID 198 (Y): H 8.081 8.081 7.689 0.392 RESID 199 (G): N 108.201 108.201 105.462 2.739 RESID 199 (G): C 173.640 173.640 172.973 0.667 RESID 199 (G): CA 44.553 44.553 44.497 0.056 RESID 199 (G): H 8.032 8.032 7.573 0.459 RESID 200 (N): N 118.385 118.385 117.794 0.591 RESID 200 (N): C 175.081 175.081 174.621 0.460 RESID 200 (N): CA 52.784 52.784 52.340 0.444 RESID 200 (N): CB 37.441 37.441 39.069 -1.627 RESID 200 (N): H 8.300 8.300 7.416 0.884 RESID 201 (N): N 118.772 118.772 119.514 -0.742 RESID 201 (N): C 175.239 175.239 176.559 -1.320 RESID 201 (N): CA 55.660 55.660 55.834 -0.174 RESID 201 (N): CB 37.441 37.441 37.451 -0.010 RESID 201 (N): H 8.351 8.351 8.486 -0.135 RESID 202 (A): N 123.312 123.312 121.641 1.671 RESID 202 (A): C 178.056 178.056 178.065 -0.009 RESID 202 (A): CA 52.384 52.384 53.569 -1.185 RESID 202 (A): CB 17.543 17.543 18.173 -0.630 RESID 202 (A): H 8.096 8.096 8.197 -0.101 RESID 203 (A): N 121.596 121.596 119.873 1.723 RESID 203 (A): C 178.056 178.056 177.170 0.886 RESID 203 (A): CA 52.224 52.224 54.608 -2.384 RESID 203 (A): CB 17.303 17.303 19.376 -2.073 RESID 203 (A): H 8.048 8.048 7.611 0.437 RESID 204 (A): N 122.138 122.138 115.307 6.831 RESID 204 (A): C 178.516 178.516 176.111 2.405 RESID 204 (A): CA 52.384 52.384 51.947 0.438 RESID 204 (A): CB 17.303 17.303 20.172 -2.869 RESID 204 (A): H 7.948 7.948 7.194 0.754 RESID 205 (E): N 118.578 118.578 119.118 -0.540 RESID 205 (E): C 177.137 177.137 175.315 1.822 RESID 205 (E): CA 56.699 56.699 56.706 -0.007 RESID 205 (E): CB 28.411 28.411 28.835 -0.424 RESID 205 (E): H 8.204 8.204 8.020 0.184 RESID 206 (S): N 115.312 115.312 112.794 2.518 RESID 206 (S): C 174.719 174.719 174.246 0.473 RESID 206 (S): CA 58.377 58.377 59.748 -1.371 RESID 206 (S): CB 62.373 62.373 62.718 -0.345 RESID 206 (S): H 8.045 8.045 8.642 -0.597 RESID 207 (R): N 121.799 121.799 118.887 2.912 RESID 207 (R): C 175.978 175.978 176.237 -0.259 RESID 207 (R): CA 55.740 55.740 56.915 -1.175 RESID 207 (R): CB 28.571 28.571 31.075 -2.504 RESID 207 (R): H 7.999 7.999 8.288 -0.289 RESID 208 (K): N 121.165 121.165 119.211 1.954 RESID 208 (K): C 177.157 177.157 176.831 0.326 RESID 208 (K): CA 56.220 56.220 55.822 0.398 RESID 208 (K): CB 31.128 31.128 33.308 -2.180 RESID 208 (K): H 8.164 8.164 7.972 0.192 RESID 209 (G): N 109.505 109.505 108.953 0.552 RESID 209 (G): C 173.900 173.900 174.766 -0.866 RESID 209 (G): CA 44.553 44.553 45.791 -1.238 RESID 209 (G): H 8.342 8.342 8.095 0.247 RESID 210 (Q): N 119.207 119.207 117.599 1.608 RESID 210 (Q): C 176.877 176.877 175.389 1.488 RESID 210 (Q): CA 55.101 55.101 55.939 -0.838 RESID 210 (Q): CB 28.011 28.011 29.375 -1.364 RESID 210 (Q): H 8.060 8.060 8.076 -0.016 RESID 211 (E): N 121.150 121.150 119.577 1.573 RESID 211 (E): C 175.741 175.741 176.906 -1.165 RESID 211 (E): CA 56.300 56.300 56.785 -0.485 RESID 211 (E): CB 28.913 28.913 31.152 -2.239 RESID 211 (E): H 8.517 8.517 8.342 0.175 N HA C CA CB H RESID 4 (M): -0.840 ----- 1.703 0.021 -4.036 -0.351 RESID 5 (S): 0.845 ----- -0.172 -1.378 -1.225 0.148 RESID 6 (Q): 3.631 ----- 0.398 -0.112 2.140 0.003 RESID 7 (S): 0.088 ----- -0.144 -5.475 -1.430 -0.695 RESID 8 (N): 0.680 ----- 0.391 -3.413 -1.873 0.349 RESID 9 (R): -0.237 ----- -0.738 -0.738 1.222 -0.642 RESID 10 (E): -1.333 ----- 1.538 -2.712 -1.840 -0.083 RESID 11 (L): -2.890 ----- 0.355 -0.767 -1.681 -0.182 RESID 12 (V): -0.495 ----- -0.819 0.655 -1.169 -0.352 RESID 13 (V): 1.117 ----- 0.617 0.355 -2.143 0.339 RESID 14 (D): -2.449 ----- -1.725 0.470 1.732 -0.043 RESID 15 (F): -1.597 ----- 0.808 0.489 -0.502 -0.178 RESID 16 (L): -4.197 ----- -3.412 -1.551 -1.995 0.777 RESID 17 (S): -1.398 ----- 0.439 0.127 -2.270 -0.403 RESID 18 (Y): 0.283 ----- 0.866 -2.737 -2.230 -0.257 RESID 19 (K): 1.319 ----- 0.975 -2.732 -3.161 0.398 RESID 20 (L): -0.974 ----- 1.192 0.776 -2.719 0.428 RESID 21 (S): 2.772 ----- 1.630 -1.070 -0.894 0.088 RESID 22 (Q): 3.002 ----- 0.154 -0.567 -1.903 0.260 RESID 23 (K): 1.391 ----- 0.154 -3.497 -2.495 -0.682 RESID 24 (G): -1.763 ----- -0.261 -1.092 ----- -0.900 RESID 25 (Y): -0.297 ----- 0.823 0.171 1.136 0.506 RESID 26 (S): -1.940 ----- -0.230 -2.763 -1.296 -0.112 RESID 27 (W): 5.978 ----- -2.206 0.688 0.126 0.596 RESID 28 (S): -1.104 ----- -2.812 6.636 -0.301 0.629 RESID 29 (Q): 3.005 ----- 0.523 -1.476 -0.796 -0.640 RESID 30 (F): -6.618 ----- 0.517 -4.243 -1.796 -1.074 RESID 31 (S): 2.943 ----- -0.337 -0.730 -2.412 -0.409 RESID 32 (D): 1.296 ----- 0.910 -2.425 -0.536 -0.480 RESID 33 (V): 6.497 ----- 0.126 0.549 -0.532 0.147 RESID 34 (E): -0.447 ----- 0.372 -0.372 1.048 -0.418 RESID 35 (E): 1.510 ----- -0.382 -0.263 -0.505 0.022 RESID 36 (N): -1.773 ----- -0.514 -1.233 -1.109 -0.287 RESID 37 (R): 2.814 ----- 1.049 -1.716 -0.600 0.167 RESID 38 (T): 3.121 ----- 0.332 -0.167 0.655 -0.225 RESID 39 (E): 0.339 ----- -0.820 -1.145 -0.892 0.122 RESID 40 (A): 2.518 ----- ----- -1.857 -1.398 -0.173 RESID 42 (E): 2.175 ----- -0.675 1.084 -2.491 -0.007 RESID 43 (G): 1.552 ----- -0.551 -1.707 ----- -0.234 RESID 44 (T): 1.005 ----- 1.006 -0.255 -1.100 0.028 RESID 45 (E): 1.816 ----- 0.432 -0.001 0.397 -0.338 RESID 46 (S): 1.375 ----- 0.839 -2.127 -1.331 -0.240 RESID 47 (E): 4.316 ----- 0.822 -0.469 -2.850 0.199 RESID 48 (M): 3.618 ----- 1.152 -1.478 -4.151 0.076 RESID 49 (E): 3.726 ----- 0.350 -1.426 -1.851 0.006 RESID 50 (T): 4.842 ----- ----- 0.319 -0.060 0.353 RESID 52 (S): 1.245 ----- 0.138 -0.303 -0.073 0.024 RESID 53 (A): 1.025 ----- 1.236 -0.317 -2.488 0.604 RESID 54 (I): -1.701 ----- -0.082 0.514 -0.089 -0.149 RESID 55 (N): 0.865 ----- -0.102 -0.294 -1.951 0.383 RESID 56 (G): -0.424 ----- -1.132 -0.370 ----- -0.408 RESID 57 (N): -1.494 ----- ----- 5.273 -1.336 -0.270 RESID 59 (S): -0.191 ----- -0.446 -3.092 -0.791 -0.456 RESID 60 (W): 6.772 ----- 1.764 -1.017 -1.471 0.144 RESID 61 (H): 9.441 ----- 3.845 -0.607 -0.967 0.549 RESID 62 (L): 0.146 ----- 1.636 0.561 -1.555 -0.250 RESID 63 (A): -3.509 ----- 3.039 -1.684 -1.332 0.404 RESID 64 (D): -3.743 ----- 0.538 -0.682 -1.122 -0.216 RESID 65 (S): 1.404 ----- ----- -0.899 -3.149 -0.028 RESID 67 (A): 2.457 ----- -0.180 -1.547 0.128 0.176 RESID 68 (V): 0.015 ----- ----- -0.952 -1.531 0.107 RESID 69 (N): -3.217 ----- 0.000 -2.007 -2.082 -0.498 RESID 70 (G): 1.039 ----- 3.798 -0.116 ----- 0.201 RESID 71 (A): 0.091 ----- -1.942 -1.180 -0.773 -0.182 RESID 72 (T): -3.209 ----- 1.584 -1.655 -0.257 -0.416 RESID 73 (G): 0.279 ----- 2.814 -1.139 ----- 0.666 RESID 74 (H): -3.928 ----- 1.303 -0.104 -2.819 -0.992 RESID 75 (S): 0.644 ----- -0.210 0.359 -0.500 0.298 RESID 76 (S): 1.224 ----- 0.837 -0.162 -1.942 0.370 RESID 77 (S): 0.337 ----- 0.024 -1.654 -2.099 0.672 RESID 78 (L): 3.218 ----- 2.059 -1.737 -0.161 -0.090 RESID 79 (D): -0.190 ----- -0.167 -0.194 -0.332 -0.348 RESID 80 (A): 1.826 ----- -3.790 0.228 -2.178 0.635 RESID 81 (R): -1.388 ----- 0.396 3.253 3.076 -0.729 RESID 82 (E): 4.064 ----- 0.783 -0.058 -2.352 0.123 RESID 83 (V): 3.756 ----- 1.709 -0.441 -3.517 0.947 RESID 84 (I): 3.349 ----- ----- -1.259 -0.392 0.029 RESID 86 (M): 5.605 ----- -0.567 -0.430 -3.442 0.789 RESID 87 (A): 1.876 ----- -0.996 -2.191 -2.829 0.069 RESID 88 (A): -0.579 ----- -0.283 3.196 0.123 0.067 RESID 89 (V): 2.531 ----- 0.939 -2.220 0.006 -0.139 RESID 90 (K): 4.133 ----- -2.484 -1.556 -3.692 0.803 RESID 91 (Q): -3.775 ----- -0.928 -0.808 -1.357 -0.319 RESID 92 (A): -2.937 ----- -0.286 -0.956 -1.494 -0.437 RESID 93 (L): 1.412 ----- -0.137 0.437 -0.248 0.527 RESID 94 (R): -1.665 ----- -0.127 0.669 -1.347 0.065 RESID 95 (E): -3.864 ----- 1.269 -1.487 -1.670 -0.100 RESID 96 (A): 2.599 ----- 1.649 -0.632 -0.907 0.687 RESID 97 (G): 1.609 ----- 2.385 -1.099 ----- 0.654 RESID 98 (D): -1.199 ----- 0.801 -0.655 -2.340 0.044 RESID 99 (E): 0.650 ----- 0.166 -5.508 -1.088 0.404 RESID 100 (F): 2.596 ----- 1.069 -3.085 1.863 0.879 RESID 101 (E): -4.397 ----- -1.611 -2.451 -1.360 -0.208 RESID 102 (L): -0.133 ----- ----- -1.226 -0.871 -0.720 RESID 103 (R): -2.583 ----- -1.613 0.135 -0.066 -0.054 RESID 104 (Y): -0.384 ----- -2.560 2.096 -1.058 -1.050 RESID 105 (R): -1.689 ----- 0.485 -1.301 -1.915 -0.919 RESID 106 (R): -0.027 ----- 0.513 0.006 -3.024 0.727 RESID 107 (A): 3.941 ----- -1.188 1.112 -0.134 -0.293 RESID 108 (F): 6.920 ----- -0.444 0.017 -0.349 0.187 RESID 109 (S): -2.859 ----- -0.041 -3.427 -0.485 -0.091 RESID 110 (D): -1.234 ----- 0.128 -0.837 -2.086 -0.246 RESID 111 (L): 0.263 ----- 0.658 -0.888 -0.258 0.038 RESID 112 (T): -1.333 ----- 0.743 -0.243 -0.762 0.461 RESID 113 (S): 0.483 ----- 0.150 -0.241 -0.707 0.005 RESID 114 (Q): -1.079 ----- 0.912 0.387 -1.717 -0.303 RESID 115 (L): 1.926 ----- 0.508 -1.046 -1.900 -0.330 RESID 116 (H): 2.369 ----- -0.452 -1.620 -1.000 0.259 RESID 117 (I): 6.709 ----- 0.579 -1.041 2.525 0.241 RESID 118 (T): 0.486 ----- ----- -3.170 -5.507 0.422 RESID 120 (G): 1.589 ----- 6.066 0.519 ----- 0.384 RESID 121 (T): -3.334 ----- 2.727 -2.284 -4.897 0.149 RESID 122 (A): -1.010 ----- -1.049 -0.322 -0.401 0.305 RESID 123 (Y): 4.068 ----- -1.349 -0.515 -0.614 0.059 RESID 124 (Q): -4.988 ----- -0.575 -0.922 -1.093 0.531 RESID 125 (S): -0.691 ----- 3.459 0.502 -1.875 -0.559 RESID 126 (F): -9.126 ----- -1.777 0.464 -0.715 -1.095 RESID 127 (E): 0.846 ----- -1.650 -1.190 -0.134 0.122 RESID 128 (Q): -4.146 ----- -0.088 -0.531 -1.542 0.091 RESID 129 (V): -2.330 ----- -0.545 -2.163 -1.258 -1.178 RESID 130 (V): 0.515 ----- 0.247 -0.615 -0.769 -0.369 RESID 131 (N): -1.428 ----- 1.473 -2.182 -2.170 0.266 RESID 132 (E): -0.675 ----- 0.787 -0.761 -2.113 -0.593 RESID 133 (L): 1.375 ----- 0.180 0.051 -1.985 0.049 RESID 134 (F): -5.540 ----- -0.560 -2.353 -1.473 -1.480 RESID 135 (R): 4.345 ----- 0.316 0.316 -2.120 -0.548 RESID 136 (D): 1.400 ----- -1.015 -0.267 -2.453 0.886 RESID 137 (G): -0.392 ----- -1.861 -3.093 ----- -0.225 RESID 138 (V): -2.028 ----- 0.133 0.614 -0.212 0.584 RESID 139 (N): -5.770 ----- -1.174 -1.258 -0.490 -1.989 RESID 140 (W): -7.318 ----- 0.095 2.153 0.545 -0.048 RESID 141 (G): 0.425 ----- 1.506 0.479 ----- 0.581 RESID 142 (R): -1.154 ----- -0.901 -0.999 -0.536 0.601 RESID 143 (I): 0.476 ----- 1.199 1.174 -2.407 -1.013 RESID 144 (V): 2.637 ----- -0.173 1.523 -0.745 0.913 RESID 145 (A): -1.648 ----- -1.009 -0.544 -1.224 0.262 RESID 146 (F): -1.142 ----- 2.794 -0.681 -1.166 -0.502 RESID 147 (F): 3.560 ----- -0.453 -1.572 2.276 0.074 RESID 148 (S): -0.258 ----- 0.649 1.986 -0.863 1.010 RESID 149 (F): 4.433 ----- -0.225 -0.850 -1.494 1.053 RESID 150 (G): 2.697 ----- 2.386 2.426 ----- 0.129 RESID 151 (G): -0.288 ----- -1.143 1.533 ----- 0.898 RESID 152 (A): -1.643 ----- -1.946 -0.415 -1.538 0.196 RESID 153 (L): 0.479 ----- 2.039 -1.110 -0.630 0.448 RESID 154 (C): 1.750 ----- 0.519 -1.088 -1.498 -0.091 RESID 155 (V): -1.953 ----- -2.173 0.234 -0.913 0.629 RESID 156 (E): -0.910 ----- -0.921 1.907 -2.217 0.092 RESID 157 (S): -2.696 ----- -1.296 0.970 -1.923 -0.088 RESID 158 (V): -0.615 ----- -4.280 -0.407 -1.692 -0.544 RESID 159 (D): 3.586 ----- -0.021 0.229 -0.788 0.718 RESID 160 (K): -2.120 ----- -0.629 -1.389 -2.397 0.143 RESID 161 (E): -1.926 ----- 0.255 -0.355 -1.966 0.004 RESID 162 (M): -0.727 ----- 1.098 -3.245 -3.493 0.028 RESID 163 (Q): 1.883 ----- 1.449 2.167 -2.317 0.091 RESID 164 (V): 0.129 ----- -0.966 -1.466 -1.882 -0.323 RESID 165 (L): -1.292 ----- -0.644 -1.525 -2.357 -0.023 RESID 166 (V): -0.391 ----- -0.552 0.609 -1.805 -1.034 RESID 167 (S): -2.894 ----- 0.443 -0.528 -1.150 0.455 RESID 168 (R): 1.114 ----- -3.586 1.964 -2.128 -0.897 RESID 169 (I): -1.979 ----- 0.083 -1.521 -0.725 -0.834 RESID 170 (A): -2.791 ----- 0.087 -1.256 -1.029 -0.414 RESID 171 (A): -0.660 ----- 1.926 -0.686 -1.754 -0.657 RESID 172 (W): 1.913 ----- 0.662 -2.821 -2.427 0.737 RESID 173 (M): -2.355 ----- -2.063 -0.230 -3.936 -0.271 RESID 174 (A): 1.294 ----- -0.834 -0.439 -1.419 0.120 RESID 175 (T): -0.159 ----- -1.669 -1.156 -0.967 0.997 RESID 176 (Y): 0.241 ----- 1.534 -0.038 -1.066 0.238 RESID 177 (L): 0.006 ----- -0.299 -0.449 -0.961 -0.209 RESID 178 (N): 2.003 ----- -0.992 0.255 -0.550 0.549 RESID 179 (D): -5.088 ----- 0.472 -0.841 -2.023 0.325 RESID 180 (H): -0.876 ----- 1.086 -0.425 -2.405 0.468 RESID 181 (L): -4.522 ----- -1.663 -0.872 -0.893 -0.668 RESID 182 (E): 0.412 ----- ----- -0.784 -1.933 0.460 RESID 184 (W): -2.020 ----- 0.627 5.646 -0.657 -0.563 RESID 185 (I): 2.691 ----- 0.341 -0.221 -2.077 0.635 RESID 186 (Q): -1.244 ----- 1.036 -0.616 -1.407 0.542 RESID 187 (E): -0.352 ----- -1.228 -0.526 -1.867 -0.940 RESID 188 (N): -0.157 ----- -1.149 -0.145 -1.800 -0.771 RESID 189 (G): -2.284 ----- 0.928 -0.484 ----- -0.250 RESID 190 (G): -1.831 ----- -2.396 -1.954 ----- -0.066 RESID 191 (W): -2.835 ----- 0.860 -0.281 -0.146 0.096 RESID 192 (D): -1.273 ----- 1.118 -0.722 -0.832 1.226 RESID 193 (T): 4.228 ----- -0.477 0.300 -1.256 -0.194 RESID 194 (F): -1.876 ----- -0.737 -0.402 -2.032 -1.201 RESID 195 (V): -0.998 ----- 0.363 -0.728 -0.500 -0.420 RESID 196 (E): 0.932 ----- -1.039 -0.793 -0.737 0.257 RESID 197 (L): 0.638 ----- -0.870 -2.277 1.346 -0.579 RESID 198 (Y): -3.863 ----- -0.214 -1.489 -1.099 0.392 RESID 199 (G): 2.739 ----- 0.667 0.056 ----- 0.459 RESID 200 (N): 0.591 ----- 0.460 0.444 -1.627 0.884 RESID 201 (N): -0.742 ----- -1.320 -0.174 -0.010 -0.135 RESID 202 (A): 1.671 ----- -0.009 -1.185 -0.630 -0.101 RESID 203 (A): 1.723 ----- 0.886 -2.384 -2.073 0.437 RESID 204 (A): 6.831 ----- 2.405 0.438 -2.869 0.754 RESID 205 (E): -0.540 ----- 1.822 -0.007 -0.424 0.184 RESID 206 (S): 2.518 ----- 0.473 -1.371 -0.345 -0.597 RESID 207 (R): 2.912 ----- -0.259 -1.175 -2.504 -0.289 RESID 208 (K): 1.954 ----- 0.326 0.398 -2.180 0.192 RESID 209 (G): 0.552 ----- -0.866 -1.238 ----- 0.247 RESID 210 (Q): 1.608 ----- 1.488 -0.838 -1.364 -0.016 RESID 211 (E): 1.573 ----- -1.165 -0.485 -2.239 0.175 DATA CS_STAT_INFO N RMS: 2.761 ppm Count: 202 Average Difference: -0.209 +/- 2.760 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: 1.399 ppm Count: 192 Average Difference: -0.109 +/- 1.398 ppm DATA CS_STAT_INFO CA RMS: 1.645 ppm Count: 202 Average Difference: 0.601 +/- 1.535 ppm DATA CS_STAT_INFO CB RMS: 1.849 ppm Count: 187 Average Difference: 1.239 +/- 1.376 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 202 Average Difference: 0.006 +/- 0.533 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (H): N 117.497 117.497 122.962 -5.465 RESID 2 (H): CA 56.562 56.562 53.512 3.050 RESID 2 (H): CB 38.023 38.023 28.784 9.239 RESID 2 (H): H 7.419 7.419 8.334 -0.915 RESID 4 (M): N 119.344 119.344 119.758 -0.414 RESID 4 (M): C 176.438 176.438 176.325 0.113 RESID 4 (M): CA 55.341 55.341 57.366 -2.025 RESID 4 (M): CB 29.313 29.313 33.858 -4.545 RESID 4 (M): H 8.115 8.115 8.417 -0.302 RESID 5 (S): N 116.171 116.171 114.009 2.162 RESID 5 (S): C 174.320 174.320 172.983 1.337 RESID 5 (S): CA 57.898 57.898 58.180 -0.282 RESID 5 (S): CB 62.533 62.533 63.880 -1.347 RESID 5 (S): H 8.224 8.224 7.814 0.410 RESID 6 (Q): N 122.369 122.369 118.001 4.368 RESID 6 (Q): C 176.418 176.418 175.672 0.746 RESID 6 (Q): CA 55.900 55.900 55.218 0.682 RESID 6 (Q): CB 28.810 28.810 28.813 -0.003 RESID 6 (Q): H 8.337 8.337 8.035 0.302 RESID 7 (S): N 116.584 116.584 119.071 -2.487 RESID 7 (S): C 175.859 175.859 176.097 -0.238 RESID 7 (S): CA 56.260 56.260 62.030 -5.770 RESID 7 (S): CB 61.916 61.916 62.171 -0.255 RESID 7 (S): H 8.221 8.221 7.861 0.360 RESID 8 (N): N 119.373 119.373 119.314 0.059 RESID 8 (N): C 177.259 177.259 177.033 0.226 RESID 8 (N): CA 53.207 53.207 56.337 -3.130 RESID 8 (N): CB 36.664 36.664 38.051 -1.387 RESID 8 (N): H 8.375 8.375 7.850 0.525 RESID 9 (R): N 119.039 119.039 119.698 -0.659 RESID 9 (R): C 176.977 176.977 178.182 -1.205 RESID 9 (R): CA 58.006 58.006 59.010 -1.004 RESID 9 (R): CB 31.310 31.310 30.296 1.014 RESID 9 (R): H 7.815 7.815 7.799 0.016 RESID 10 (E): N 117.158 117.158 118.747 -1.589 RESID 10 (E): C 179.475 179.475 178.199 1.276 RESID 10 (E): CA 55.497 55.497 58.335 -2.838 RESID 10 (E): CB 28.993 28.993 31.047 -2.054 RESID 10 (E): H 7.949 7.949 8.108 -0.159 RESID 11 (L): N 119.880 119.880 122.800 -2.920 RESID 11 (L): C 178.096 178.096 178.363 -0.267 RESID 11 (L): CA 57.201 57.201 58.470 -1.269 RESID 11 (L): CB 39.918 39.918 42.081 -2.163 RESID 11 (L): H 7.807 7.807 7.944 -0.137 RESID 12 (V): N 117.702 117.702 118.992 -1.290 RESID 12 (V): C 176.377 176.377 177.964 -1.587 RESID 12 (V): CA 67.088 67.088 66.786 0.302 RESID 12 (V): CB 30.968 30.968 32.048 -1.080 RESID 12 (V): H 7.690 7.690 8.292 -0.602 RESID 13 (V): N 116.258 116.258 115.211 1.047 RESID 13 (V): C 178.416 178.416 177.613 0.803 RESID 13 (V): CA 65.912 65.912 65.513 0.399 RESID 13 (V): CB 28.593 28.593 30.607 -2.014 RESID 13 (V): H 8.225 8.225 7.884 0.341 RESID 14 (D): N 120.362 120.362 122.699 -2.337 RESID 14 (D): C 177.040 177.040 178.870 -1.830 RESID 14 (D): CA 57.978 57.978 57.408 0.570 RESID 14 (D): CB 42.258 42.258 40.716 1.542 RESID 14 (D): H 7.967 7.967 7.970 -0.003 RESID 15 (F): N 119.747 119.747 121.029 -1.282 RESID 15 (F): C 177.876 177.876 177.257 0.619 RESID 15 (F): CA 62.475 62.475 60.514 1.961 RESID 15 (F): CB 38.582 38.582 39.300 -0.718 RESID 15 (F): H 8.308 8.308 8.848 -0.540 RESID 16 (L): N 116.203 116.203 120.851 -4.648 RESID 16 (L): C 175.618 175.618 179.146 -3.528 RESID 16 (L): CA 57.578 57.578 57.888 -0.310 RESID 16 (L): CB 40.340 40.340 41.154 -0.814 RESID 16 (L): H 8.718 8.718 7.895 0.823 RESID 17 (S): N 113.607 113.607 114.661 -1.054 RESID 17 (S): C 176.980 176.980 176.823 0.157 RESID 17 (S): CA 62.150 62.150 61.125 1.025 RESID 17 (S): CB 60.854 60.854 62.523 -1.669 RESID 17 (S): H 8.338 8.338 8.496 -0.158 RESID 18 (Y): N 124.591 124.591 123.781 0.810 RESID 18 (Y): C 177.996 177.996 177.241 0.755 RESID 18 (Y): CA 59.279 59.279 60.966 -1.687 RESID 18 (Y): CB 36.345 36.345 38.354 -2.009 RESID 18 (Y): H 8.228 8.228 8.676 -0.448 RESID 19 (K): N 119.761 119.761 118.851 0.910 RESID 19 (K): C 179.841 179.841 178.774 1.067 RESID 19 (K): CA 56.083 56.083 59.145 -3.062 RESID 19 (K): CB 28.650 28.650 31.932 -3.282 RESID 19 (K): H 8.230 8.230 7.605 0.625 RESID 20 (L): N 118.077 118.077 117.955 0.122 RESID 20 (L): C 179.654 179.654 178.752 0.902 RESID 20 (L): CA 57.978 57.978 57.834 0.144 RESID 20 (L): CB 39.438 39.438 42.181 -2.743 RESID 20 (L): H 8.534 8.534 7.487 1.047 RESID 21 (S): N 117.073 117.073 115.305 1.768 RESID 21 (S): C 178.204 178.204 176.526 1.678 RESID 21 (S): CA 60.375 60.375 60.511 -0.136 RESID 21 (S): CB 61.836 61.836 62.970 -1.134 RESID 21 (S): H 8.239 8.239 8.317 -0.078 RESID 22 (Q): N 122.767 122.767 119.029 3.738 RESID 22 (Q): C 176.997 176.997 177.115 -0.118 RESID 22 (Q): CA 57.578 57.578 57.987 -0.409 RESID 22 (Q): CB 27.132 27.132 28.808 -1.676 RESID 22 (Q): H 7.632 7.632 7.606 0.026 RESID 23 (K): N 116.016 116.016 112.657 3.359 RESID 23 (K): C 175.419 175.419 177.493 -2.074 RESID 23 (K): CA 52.943 52.943 56.704 -3.761 RESID 23 (K): CB 31.048 31.048 33.293 -2.245 RESID 23 (K): H 7.167 7.167 8.117 -0.950 RESID 24 (G): N 105.329 105.329 109.659 -4.330 RESID 24 (G): C 173.680 173.680 174.596 -0.916 RESID 24 (G): CA 44.313 44.313 46.823 -2.510 RESID 24 (G): H 7.504 7.504 8.076 -0.572 RESID 25 (Y): N 119.528 119.528 117.129 2.399 RESID 25 (Y): C 174.779 174.779 173.693 1.086 RESID 25 (Y): CA 57.761 57.761 57.884 -0.123 RESID 25 (Y): CB 39.301 39.301 42.467 -3.166 RESID 25 (Y): H 7.817 7.817 7.789 0.028 RESID 26 (S): N 115.815 115.815 116.063 -0.248 RESID 26 (S): C 173.860 173.860 174.967 -1.107 RESID 26 (S): CA 56.083 56.083 57.581 -1.498 RESID 26 (S): CB 63.275 63.275 64.150 -0.875 RESID 26 (S): H 8.475 8.475 8.615 -0.140 RESID 27 (W): N 126.476 126.476 122.379 4.097 RESID 27 (W): C 174.141 174.141 176.835 -2.694 RESID 27 (W): CA 58.400 58.400 60.041 -1.641 RESID 27 (W): CB 29.210 29.210 28.732 0.478 RESID 27 (W): H 8.720 8.720 8.516 0.204 RESID 28 (S): N 114.011 114.011 113.279 0.732 RESID 28 (S): C 172.859 172.859 175.544 -2.685 RESID 28 (S): CA 66.186 66.186 58.425 7.761 RESID 28 (S): CB 61.996 61.996 61.608 0.388 RESID 28 (S): H 8.034 8.034 7.051 0.983 RESID 29 (Q): N 120.138 120.138 120.699 -0.561 RESID 29 (Q): C 177.250 177.250 176.860 0.390 RESID 29 (Q): CA 55.170 55.170 58.498 -3.328 RESID 29 (Q): CB 28.339 28.339 28.937 -0.598 RESID 29 (Q): H 7.323 7.323 7.665 -0.342 RESID 30 (F): N 113.775 113.775 116.171 -2.396 RESID 30 (F): C 176.814 176.814 175.867 0.947 RESID 30 (F): CA 56.163 56.163 58.471 -2.308 RESID 30 (F): CB 37.840 37.840 41.431 -3.591 RESID 30 (F): H 6.778 6.778 7.471 -0.693 RESID 31 (S): N 113.941 113.941 116.785 -2.844 RESID 31 (S): C 173.487 173.487 173.422 0.065 RESID 31 (S): CA 57.841 57.841 59.705 -1.864 RESID 31 (S): CB 63.275 63.275 62.211 1.064 RESID 31 (S): H 7.530 7.530 8.432 -0.902 RESID 32 (D): N 122.131 122.131 117.297 4.834 RESID 32 (D): C 175.938 175.938 177.224 -1.286 RESID 32 (D): CA 53.446 53.446 55.124 -1.678 RESID 32 (D): CB 39.701 39.701 41.730 -2.029 RESID 32 (D): H 8.223 8.223 8.693 -0.470 RESID 33 (V): N 118.703 118.703 119.242 -0.539 RESID 33 (V): C 176.001 176.001 176.112 -0.111 RESID 33 (V): CA 61.574 61.574 65.376 -3.802 RESID 33 (V): CB 31.310 31.310 31.897 -0.587 RESID 33 (V): H 7.813 7.813 8.487 -0.674 RESID 34 (E): N 123.764 123.764 113.257 10.507 RESID 34 (E): C 176.340 176.340 176.159 0.181 RESID 34 (E): CA 55.523 55.523 55.602 -0.079 RESID 34 (E): CB 28.993 28.993 29.293 -0.300 RESID 34 (E): H 8.295 8.295 8.581 -0.286 RESID 35 (E): N 121.359 121.359 120.320 1.039 RESID 35 (E): C 175.838 175.838 177.073 -1.235 RESID 35 (E): CA 56.163 56.163 58.119 -1.956 RESID 35 (E): CB 28.913 28.913 30.222 -1.309 RESID 35 (E): H 8.017 8.017 7.926 0.091 RESID 36 (N): N 119.106 119.106 116.165 2.941 RESID 36 (N): C 174.719 174.719 175.527 -0.808 RESID 36 (N): CA 52.704 52.704 53.981 -1.277 RESID 36 (N): CB 37.680 37.680 40.718 -3.038 RESID 36 (N): H 8.355 8.355 8.036 0.319 RESID 37 (R): N 121.744 121.744 116.659 5.085 RESID 37 (R): C 176.158 176.158 175.423 0.735 RESID 37 (R): CA 55.261 55.261 55.770 -0.509 RESID 37 (R): CB 29.290 29.290 31.244 -1.954 RESID 37 (R): H 8.202 8.202 8.266 -0.064 RESID 38 (T): N 115.798 115.798 115.248 0.550 RESID 38 (T): C 174.120 174.120 174.824 -0.704 RESID 38 (T): CA 61.254 61.254 62.728 -1.474 RESID 38 (T): CB 68.686 68.686 69.143 -0.457 RESID 38 (T): H 8.165 8.165 8.311 -0.146 RESID 39 (E): N 123.018 123.018 120.812 2.206 RESID 39 (E): C 175.359 175.359 175.482 -0.123 RESID 39 (E): CA 55.341 55.341 56.133 -0.792 RESID 39 (E): CB 29.050 29.050 29.090 -0.040 RESID 39 (E): H 8.286 8.286 8.442 -0.156 RESID 40 (A): N 126.206 126.206 124.932 1.274 RESID 40 (A): CA 49.587 49.587 51.270 -1.683 RESID 40 (A): CB 16.824 16.824 19.289 -2.465 RESID 40 (A): H 8.266 8.266 8.149 0.117 RESID 42 (E): N 121.227 121.227 122.888 -1.661 RESID 42 (E): C 176.857 176.857 176.548 0.309 RESID 42 (E): CA 56.322 56.322 55.889 0.433 RESID 42 (E): CB 29.233 29.233 29.480 -0.247 RESID 42 (E): H 8.449 8.449 8.565 -0.116 RESID 43 (G): N 110.018 110.018 114.346 -4.328 RESID 43 (G): C 174.180 174.180 175.226 -1.046 RESID 43 (G): CA 44.496 44.496 45.135 -0.639 RESID 43 (G): H 8.404 8.404 8.674 -0.270 RESID 44 (T): N 113.043 113.043 119.068 -6.025 RESID 44 (T): C 174.599 174.599 175.091 -0.492 RESID 44 (T): CA 61.174 61.174 62.638 -1.464 RESID 44 (T): CB 68.766 68.766 68.974 -0.208 RESID 44 (T): H 7.960 7.960 8.118 -0.158 RESID 45 (E): N 122.967 122.967 121.056 1.911 RESID 45 (E): C 177.119 177.119 175.552 1.567 RESID 45 (E): CA 56.915 56.915 56.334 0.581 RESID 45 (E): CB 28.571 28.571 29.568 -0.997 RESID 45 (E): H 8.520 8.520 8.471 0.049 RESID 46 (S): N 115.037 115.037 118.455 -3.418 RESID 46 (S): C 176.105 176.105 174.772 1.333 RESID 46 (S): CA 58.240 58.240 58.819 -0.579 RESID 46 (S): CB 62.236 62.236 63.254 -1.018 RESID 46 (S): H 8.044 8.044 8.646 -0.602 RESID 47 (E): N 122.848 122.848 120.938 1.910 RESID 47 (E): C 177.319 177.319 176.730 0.589 RESID 47 (E): CA 56.882 56.882 57.962 -1.081 RESID 47 (E): CB 27.155 27.155 30.060 -2.905 RESID 47 (E): H 8.455 8.455 8.473 -0.018 RESID 48 (M): N 119.852 119.852 118.680 1.172 RESID 48 (M): C 176.280 176.280 176.987 -0.707 RESID 48 (M): CA 55.204 55.204 56.142 -0.938 RESID 48 (M): CB 28.993 28.993 33.780 -4.787 RESID 48 (M): H 8.112 8.112 7.784 0.328 RESID 49 (E): N 121.577 121.577 117.544 4.033 RESID 49 (E): C 175.978 175.978 175.248 0.730 RESID 49 (E): CA 55.843 55.843 57.407 -1.565 RESID 49 (E): CB 28.970 28.970 28.521 0.449 RESID 49 (E): H 8.313 8.313 8.756 -0.443 RESID 50 (T): N 117.663 117.663 109.826 7.837 RESID 50 (T): CA 58.959 58.959 59.039 -0.080 RESID 50 (T): CB 68.606 68.606 68.925 -0.319 RESID 50 (T): H 8.150 8.150 8.002 0.148 RESID 52 (S): N 115.578 115.578 117.148 -1.570 RESID 52 (S): C 174.200 174.200 174.474 -0.274 RESID 52 (S): CA 57.818 57.818 58.824 -1.006 RESID 52 (S): CB 62.613 62.613 64.662 -2.049 RESID 52 (S): H 8.273 8.273 8.570 -0.297 RESID 53 (A): N 125.481 125.481 124.534 0.947 RESID 53 (A): C 177.676 177.676 177.054 0.622 RESID 53 (A): CA 51.665 51.665 52.326 -0.661 RESID 53 (A): CB 17.783 17.783 19.558 -1.775 RESID 53 (A): H 8.198 8.198 8.051 0.147 RESID 54 (I): N 118.586 118.586 122.197 -3.611 RESID 54 (I): C 174.277 174.277 174.974 -0.697 RESID 54 (I): CA 61.494 61.494 60.656 0.838 RESID 54 (I): CB 37.304 37.304 36.951 0.353 RESID 54 (I): H 7.934 7.934 7.826 0.108 RESID 55 (N): N 121.388 121.388 123.984 -2.596 RESID 55 (N): C 175.159 175.159 175.051 0.108 RESID 55 (N): CA 52.646 52.646 52.814 -0.168 RESID 55 (N): CB 37.783 37.783 39.145 -1.362 RESID 55 (N): H 8.340 8.340 8.030 0.310 RESID 56 (G): N 108.575 108.575 105.165 3.410 RESID 56 (G): C 173.083 173.083 173.970 -0.887 RESID 56 (G): CA 44.393 44.393 45.239 -0.846 RESID 56 (G): H 8.135 8.135 8.697 -0.562 RESID 57 (N): N 118.964 118.964 117.439 1.525 RESID 57 (N): CA 58.115 58.115 53.315 4.800 RESID 57 (N): CB 37.828 37.828 38.365 -0.537 RESID 57 (N): H 8.023 8.023 8.203 -0.180 RESID 59 (S): N 114.720 114.720 117.864 -3.144 RESID 59 (S): C 174.182 174.182 173.832 0.350 RESID 59 (S): CA 58.217 58.217 57.959 0.258 RESID 59 (S): CB 62.133 62.133 62.933 -0.800 RESID 59 (S): H 8.196 8.196 8.754 -0.558 RESID 60 (W): N 121.715 121.715 120.615 1.100 RESID 60 (W): C 177.557 177.557 176.492 1.065 RESID 60 (W): CA 56.482 56.482 58.220 -1.738 RESID 60 (W): CB 28.274 28.274 29.889 -1.615 RESID 60 (W): H 7.739 7.739 8.023 -0.284 RESID 61 (H): N 126.423 126.423 115.076 11.347 RESID 61 (H): C 177.557 177.557 174.014 3.543 RESID 61 (H): CA 56.379 56.379 56.934 -0.555 RESID 61 (H): CB 30.032 30.032 30.252 -0.220 RESID 61 (H): H 7.861 7.861 8.472 -0.611 RESID 62 (L): N 122.945 122.945 118.919 4.026 RESID 62 (L): C 176.717 176.717 175.990 0.727 RESID 62 (L): CA 53.982 53.982 54.382 -0.400 RESID 62 (L): CB 40.477 40.477 42.513 -2.036 RESID 62 (L): H 7.807 7.807 7.925 -0.118 RESID 63 (A): N 123.850 123.850 123.154 0.696 RESID 63 (A): C 179.954 179.954 176.920 3.034 RESID 63 (A): CA 51.448 51.448 52.816 -1.368 RESID 63 (A): CB 17.383 17.383 18.444 -1.061 RESID 63 (A): H 8.086 8.086 7.995 0.091 RESID 64 (D): N 118.641 118.641 118.220 0.421 RESID 64 (D): C 175.601 175.601 175.391 0.210 RESID 64 (D): CA 53.366 53.366 53.842 -0.476 RESID 64 (D): CB 39.941 39.941 40.814 -0.873 RESID 64 (D): H 8.100 8.100 8.418 -0.318 RESID 65 (S): N 116.272 116.272 114.590 1.682 RESID 65 (S): CA 55.443 55.443 55.414 0.029 RESID 65 (S): CB 62.396 62.396 64.425 -2.030 RESID 65 (S): H 7.990 7.990 7.737 0.253 RESID 67 (A): N 123.345 123.345 125.346 -2.001 RESID 67 (A): C 175.914 175.914 177.461 -1.547 RESID 67 (A): CA 51.528 51.528 54.450 -2.922 RESID 67 (A): CB 17.566 17.566 19.325 -1.759 RESID 67 (A): H 8.169 8.169 8.479 -0.310 RESID 68 (V): N 118.753 118.753 115.169 3.584 RESID 68 (V): CA 61.037 61.037 62.889 -1.852 RESID 68 (V): CB 31.310 31.310 32.604 -1.294 RESID 68 (V): H 7.909 7.909 8.124 -0.215 RESID 69 (N): N 121.462 121.462 117.935 3.527 RESID 69 (N): C 175.399 175.399 175.600 -0.201 RESID 69 (N): CA 52.726 52.726 53.187 -0.461 RESID 69 (N): CB 37.783 37.783 40.675 -2.892 RESID 69 (N): H 8.369 8.369 8.003 0.366 RESID 70 (G): N 109.223 109.223 110.119 -0.896 RESID 70 (G): C 177.057 177.057 173.580 3.477 RESID 70 (G): CA 44.553 44.553 45.508 -0.955 RESID 70 (G): H 8.248 8.248 8.532 -0.284 RESID 71 (A): N 123.297 123.297 121.237 2.060 RESID 71 (A): C 175.459 175.459 175.639 -0.180 RESID 71 (A): CA 51.767 51.767 51.569 0.198 RESID 71 (A): CB 17.543 17.543 19.917 -2.374 RESID 71 (A): H 8.065 8.065 7.722 0.343 RESID 72 (T): N 112.143 112.143 114.281 -2.138 RESID 72 (T): C 174.999 174.999 174.465 0.534 RESID 72 (T): CA 61.094 61.094 61.903 -0.809 RESID 72 (T): CB 68.766 68.766 67.587 1.179 RESID 72 (T): H 8.024 8.024 8.342 -0.318 RESID 73 (G): N 110.366 110.366 111.833 -1.467 RESID 73 (G): C 177.297 177.297 173.574 3.723 RESID 73 (G): CA 44.473 44.473 45.075 -0.602 RESID 73 (G): H 8.227 8.227 7.699 0.528 RESID 74 (H): N 117.513 117.513 122.806 -5.293 RESID 74 (H): C 177.414 177.414 176.974 0.440 RESID 74 (H): CA 58.006 58.006 59.770 -1.764 RESID 74 (H): CB 27.155 27.155 30.498 -3.343 RESID 74 (H): H 7.853 7.853 8.855 -1.002 RESID 75 (S): N 116.418 116.418 113.157 3.261 RESID 75 (S): C 175.832 175.832 176.000 -0.168 RESID 75 (S): CA 60.514 60.514 60.405 0.109 RESID 75 (S): CB 62.156 62.156 63.004 -0.848 RESID 75 (S): H 8.169 8.169 8.349 -0.180 RESID 76 (S): N 117.428 117.428 115.893 1.535 RESID 76 (S): C 176.360 176.360 175.829 0.531 RESID 76 (S): CA 60.398 60.398 60.321 0.077 RESID 76 (S): CB 61.676 61.676 63.310 -1.634 RESID 76 (S): H 8.253 8.253 7.606 0.647 RESID 77 (S): N 116.656 116.656 117.080 -0.424 RESID 77 (S): C 174.420 174.420 175.230 -0.810 RESID 77 (S): CA 58.160 58.160 59.874 -1.714 RESID 77 (S): CB 62.156 62.156 63.817 -1.661 RESID 77 (S): H 8.240 8.240 7.640 0.600 RESID 78 (L): N 123.323 123.323 121.499 1.824 RESID 78 (L): C 176.960 176.960 177.088 -0.128 RESID 78 (L): CA 54.484 54.484 56.096 -1.613 RESID 78 (L): CB 40.877 40.877 42.763 -1.886 RESID 78 (L): H 8.125 8.125 7.920 0.205 RESID 79 (D): N 120.229 120.229 121.171 -0.942 RESID 79 (D): C 175.698 175.698 175.908 -0.210 RESID 79 (D): CA 53.685 53.685 55.406 -1.721 RESID 79 (D): CB 40.260 40.260 41.436 -1.176 RESID 79 (D): H 8.080 8.080 8.660 -0.580 RESID 80 (A): N 124.162 124.162 118.698 5.464 RESID 80 (A): C 174.240 174.240 175.252 -1.012 RESID 80 (A): CA 51.745 51.745 51.871 -0.126 RESID 80 (A): CB 17.783 17.783 19.988 -2.205 RESID 80 (A): H 8.021 8.021 7.716 0.305 RESID 81 (R): N 119.064 119.064 119.603 -0.539 RESID 81 (R): C 175.961 175.961 175.759 0.202 RESID 81 (R): CA 60.398 60.398 56.280 4.118 RESID 81 (R): CB 31.390 31.390 31.820 -0.430 RESID 81 (R): H 7.988 7.988 8.342 -0.354 RESID 82 (E): N 121.381 121.381 119.168 2.213 RESID 82 (E): C 175.858 175.858 177.158 -1.300 RESID 82 (E): CA 55.843 55.843 56.260 -0.417 RESID 82 (E): CB 28.993 28.993 30.786 -1.793 RESID 82 (E): H 8.269 8.269 8.013 0.256 RESID 83 (V): N 122.576 122.576 119.987 2.589 RESID 83 (V): C 176.340 176.340 176.306 0.034 RESID 83 (V): CA 61.197 61.197 63.605 -2.409 RESID 83 (V): CB 29.392 29.392 31.279 -1.887 RESID 83 (V): H 8.664 8.664 7.885 0.779 RESID 84 (I): N 125.510 125.510 116.560 8.950 RESID 84 (I): CA 57.738 57.738 61.515 -3.777 RESID 84 (I): CB 37.121 37.121 36.878 0.243 RESID 84 (I): H 8.282 8.282 7.650 0.632 RESID 86 (M): N 121.740 121.740 111.092 10.648 RESID 86 (M): C 174.882 174.882 174.558 0.324 RESID 86 (M): CA 55.580 55.580 55.254 0.326 RESID 86 (M): CB 28.890 28.890 32.950 -4.060 RESID 86 (M): H 8.264 8.264 7.476 0.788 RESID 87 (A): N 124.732 124.732 120.364 4.368 RESID 87 (A): C 175.941 175.941 176.938 -0.997 RESID 87 (A): CA 49.850 49.850 54.178 -4.328 RESID 87 (A): CB 17.566 17.566 17.289 0.277 RESID 87 (A): H 8.079 8.079 8.514 -0.435 RESID 88 (A): N 121.664 121.664 121.987 -0.323 RESID 88 (A): C 177.523 177.523 178.046 -0.523 RESID 88 (A): CA 56.151 56.151 52.408 3.743 RESID 88 (A): CB 17.463 17.463 19.275 -1.812 RESID 88 (A): H 7.951 7.951 7.662 0.289 RESID 89 (V): N 119.415 119.415 118.596 0.819 RESID 89 (V): C 176.857 176.857 176.689 0.168 RESID 89 (V): CA 61.836 61.836 64.345 -2.509 RESID 89 (V): CB 31.071 31.071 30.897 0.174 RESID 89 (V): H 8.161 8.161 7.908 0.253 RESID 90 (K): N 121.221 121.221 118.283 2.938 RESID 90 (K): C 175.559 175.559 177.931 -2.372 RESID 90 (K): CA 56.083 56.083 58.048 -1.965 RESID 90 (K): CB 28.913 28.913 32.131 -3.218 RESID 90 (K): H 8.529 8.529 7.953 0.576 RESID 91 (Q): N 115.879 115.879 119.805 -3.926 RESID 91 (Q): C 176.950 176.950 177.574 -0.624 RESID 91 (Q): CA 57.921 57.921 59.259 -1.338 RESID 91 (Q): CB 27.235 27.235 28.478 -1.243 RESID 91 (Q): H 7.973 7.973 8.233 -0.260 RESID 92 (A): N 119.538 119.538 121.395 -1.857 RESID 92 (A): C 179.537 179.537 178.968 0.569 RESID 92 (A): CA 54.245 54.245 55.080 -0.835 RESID 92 (A): CB 16.767 16.767 18.141 -1.374 RESID 92 (A): H 7.661 7.661 7.826 -0.165 RESID 93 (L): N 120.236 120.236 117.662 2.574 RESID 93 (L): C 179.075 179.075 178.122 0.953 RESID 93 (L): CA 57.787 57.787 56.660 1.127 RESID 93 (L): CB 40.557 40.557 40.592 -0.035 RESID 93 (L): H 8.544 8.544 7.681 0.863 RESID 94 (R): N 118.361 118.361 120.416 -2.055 RESID 94 (R): C 178.396 178.396 179.070 -0.674 RESID 94 (R): CA 59.736 59.736 59.631 0.105 RESID 94 (R): CB 28.091 28.091 30.056 -1.966 RESID 94 (R): H 8.057 8.057 8.287 -0.230 RESID 95 (E): N 115.851 115.851 119.444 -3.593 RESID 95 (E): C 179.794 179.794 178.634 1.160 RESID 95 (E): CA 58.217 58.217 59.460 -1.243 RESID 95 (E): CB 28.091 28.091 29.849 -1.758 RESID 95 (E): H 7.737 7.737 8.055 -0.318 RESID 96 (A): N 122.958 122.958 120.471 2.487 RESID 96 (A): C 181.313 181.313 180.103 1.210 RESID 96 (A): CA 54.302 54.302 54.744 -0.442 RESID 96 (A): CB 17.703 17.703 18.547 -0.844 RESID 96 (A): H 8.824 8.824 7.985 0.839 RESID 97 (G): N 108.363 108.363 106.669 1.694 RESID 97 (G): C 178.177 178.177 175.823 2.354 RESID 97 (G): CA 45.991 45.991 47.069 -1.078 RESID 97 (G): H 9.088 9.088 8.295 0.793 RESID 98 (D): N 122.197 122.197 122.701 -0.504 RESID 98 (D): C 178.715 178.715 177.883 0.832 RESID 98 (D): CA 57.019 57.019 57.478 -0.459 RESID 98 (D): CB 38.479 38.479 40.996 -2.517 RESID 98 (D): H 8.102 8.102 8.095 0.007 RESID 99 (E): N 120.103 120.103 119.356 0.747 RESID 99 (E): C 179.513 179.513 179.022 0.491 RESID 99 (E): CA 53.752 53.752 59.310 -5.558 RESID 99 (E): CB 28.491 28.491 29.606 -1.115 RESID 99 (E): H 8.115 8.115 7.657 0.458 RESID 100 (F): N 120.218 120.218 118.237 1.981 RESID 100 (F): C 178.618 178.618 177.811 0.807 RESID 100 (F): CA 57.460 57.460 60.226 -2.766 RESID 100 (F): CB 40.336 40.336 38.917 1.419 RESID 100 (F): H 8.535 8.535 7.667 0.868 RESID 101 (E): N 117.531 117.531 121.911 -4.380 RESID 101 (E): C 177.339 177.339 178.735 -1.396 RESID 101 (E): CA 57.601 57.601 59.975 -2.374 RESID 101 (E): CB 28.593 28.593 29.748 -1.155 RESID 101 (E): H 8.032 8.032 8.675 -0.643 RESID 102 (L): N 116.641 116.641 118.125 -1.484 RESID 102 (L): CA 56.588 56.588 57.233 -0.645 RESID 102 (L): CB 40.773 40.773 41.391 -0.618 RESID 102 (L): H 7.369 7.369 8.268 -0.899 RESID 103 (R): N 115.854 115.854 119.209 -3.355 RESID 103 (R): C 177.605 177.605 178.817 -1.212 RESID 103 (R): CA 58.987 58.987 58.239 0.748 RESID 103 (R): CB 31.150 31.150 30.811 0.339 RESID 103 (R): H 7.472 7.472 7.564 -0.092 RESID 104 (Y): N 119.078 119.078 118.656 0.422 RESID 104 (Y): C 174.962 174.962 177.534 -2.572 RESID 104 (Y): CA 60.841 60.841 57.857 2.984 RESID 104 (Y): CB 36.628 36.628 37.428 -0.800 RESID 104 (Y): H 7.904 7.904 8.623 -0.719 RESID 105 (R): N 119.378 119.378 120.131 -0.753 RESID 105 (R): C 178.395 178.395 177.198 1.197 RESID 105 (R): CA 57.921 57.921 58.321 -0.400 RESID 105 (R): CB 27.794 27.794 29.260 -1.466 RESID 105 (R): H 7.195 7.195 7.929 -0.734 RESID 106 (R): N 118.875 118.875 118.284 0.591 RESID 106 (R): C 177.257 177.257 177.396 -0.139 RESID 106 (R): CA 56.915 56.915 57.394 -0.479 RESID 106 (R): CB 27.554 27.554 29.997 -2.443 RESID 106 (R): H 8.452 8.452 7.654 0.798 RESID 107 (A): N 121.864 121.864 120.234 1.630 RESID 107 (A): C 175.701 175.701 175.571 0.130 RESID 107 (A): CA 54.644 54.644 53.314 1.330 RESID 107 (A): CB 17.063 17.063 17.510 -0.447 RESID 107 (A): H 7.839 7.839 8.219 -0.380 RESID 108 (F): N 121.984 121.984 116.241 5.743 RESID 108 (F): C 174.982 174.982 173.970 1.012 RESID 108 (F): CA 57.042 57.042 56.739 0.304 RESID 108 (F): CB 39.838 39.838 40.254 -0.416 RESID 108 (F): H 8.392 8.392 8.587 -0.195 RESID 109 (S): N 114.585 114.585 117.493 -2.908 RESID 109 (S): C 175.421 175.421 175.067 0.354 RESID 109 (S): CA 55.044 55.044 57.585 -2.541 RESID 109 (S): CB 63.241 63.241 64.560 -1.319 RESID 109 (S): H 7.810 7.810 7.785 0.025 RESID 110 (D): N 119.725 119.725 120.660 -0.935 RESID 110 (D): C 178.196 178.196 177.804 0.392 RESID 110 (D): CA 55.980 55.980 55.580 0.400 RESID 110 (D): CB 37.840 37.840 40.629 -2.789 RESID 110 (D): H 8.380 8.380 8.726 -0.346 RESID 111 (L): N 120.827 120.827 121.649 -0.822 RESID 111 (L): C 178.804 178.804 177.903 0.901 RESID 111 (L): CA 57.099 57.099 57.631 -0.532 RESID 111 (L): CB 40.797 40.797 41.799 -1.002 RESID 111 (L): H 7.783 7.783 7.819 -0.036 RESID 112 (T): N 109.101 109.101 112.345 -3.244 RESID 112 (T): C 177.157 177.157 175.693 1.464 RESID 112 (T): CA 64.690 64.690 66.478 -1.788 RESID 112 (T): CB 67.407 67.407 68.785 -1.378 RESID 112 (T): H 8.331 8.331 7.801 0.530 RESID 113 (S): N 115.811 115.811 113.794 2.017 RESID 113 (S): C 175.319 175.319 175.624 -0.305 RESID 113 (S): CA 59.736 59.736 60.354 -0.618 RESID 113 (S): CB 62.213 62.213 62.805 -0.592 RESID 113 (S): H 7.645 7.645 7.678 -0.033 RESID 114 (Q): N 118.421 118.421 119.951 -1.530 RESID 114 (Q): C 175.978 175.978 177.108 -1.130 RESID 114 (Q): CA 56.459 56.459 57.941 -1.482 RESID 114 (Q): CB 28.011 28.011 28.829 -0.818 RESID 114 (Q): H 7.614 7.614 7.271 0.343 RESID 115 (L): N 118.236 118.236 112.010 6.226 RESID 115 (L): C 176.198 176.198 176.564 -0.366 RESID 115 (L): CA 54.804 54.804 54.193 0.611 RESID 115 (L): CB 42.555 42.555 42.402 0.153 RESID 115 (L): H 7.383 7.383 7.954 -0.571 RESID 116 (H): N 119.694 119.694 115.871 3.823 RESID 116 (H): C 174.122 174.122 175.288 -1.166 RESID 116 (H): CA 56.379 56.379 58.473 -2.094 RESID 116 (H): CB 28.251 28.251 28.730 -0.479 RESID 116 (H): H 8.158 8.158 8.044 0.114 RESID 117 (I): N 122.347 122.347 116.658 5.689 RESID 117 (I): C 176.377 176.377 175.364 1.013 RESID 117 (I): CA 60.717 60.717 62.311 -1.594 RESID 117 (I): CB 37.224 37.224 34.577 2.647 RESID 117 (I): H 8.658 8.658 8.394 0.264 RESID 118 (T): N 115.798 115.798 112.917 2.881 RESID 118 (T): CA 57.921 57.921 58.747 -0.826 RESID 118 (T): CB 63.434 63.434 69.630 -6.196 RESID 118 (T): H 8.227 8.227 7.815 0.412 RESID 120 (G): N 109.574 109.574 114.937 -5.363 RESID 120 (G): C 180.495 180.495 175.473 5.022 RESID 120 (G): CA 44.393 44.393 46.321 -1.928 RESID 120 (G): H 8.429 8.429 8.860 -0.431 RESID 121 (T): N 113.419 113.419 119.108 -5.689 RESID 121 (T): C 178.096 178.096 175.639 2.457 RESID 121 (T): CA 62.041 62.041 63.757 -1.716 RESID 121 (T): CB 63.994 63.994 68.658 -4.664 RESID 121 (T): H 7.774 7.774 7.686 0.088 RESID 122 (A): N 121.876 121.876 126.184 -4.308 RESID 122 (A): C 177.397 177.397 178.823 -1.426 RESID 122 (A): CA 52.624 52.624 55.091 -2.467 RESID 122 (A): CB 18.525 18.525 18.214 0.311 RESID 122 (A): H 7.944 7.944 8.030 -0.086 RESID 123 (Y): N 120.931 120.931 119.586 1.345 RESID 123 (Y): C 176.060 176.060 177.284 -1.224 RESID 123 (Y): CA 60.055 60.055 59.944 0.111 RESID 123 (Y): CB 36.482 36.482 38.115 -1.633 RESID 123 (Y): H 8.748 8.748 7.698 1.050 RESID 124 (Q): N 115.002 115.002 116.920 -1.918 RESID 124 (Q): C 178.098 178.098 178.381 -0.283 RESID 124 (Q): CA 58.640 58.640 58.693 -0.053 RESID 124 (Q): CB 26.516 26.516 28.516 -2.000 RESID 124 (Q): H 8.454 8.454 8.349 0.105 RESID 125 (S): N 114.135 114.135 114.513 -0.378 RESID 125 (S): C 179.557 179.557 176.009 3.548 RESID 125 (S): CA 61.357 61.357 60.876 0.481 RESID 125 (S): CB 61.357 61.357 63.306 -1.949 RESID 125 (S): H 7.283 7.283 8.534 -1.251 RESID 126 (F): N 113.327 113.327 124.000 -10.673 RESID 126 (F): C 174.879 174.879 176.576 -1.697 RESID 126 (F): CA 61.117 61.117 60.540 0.577 RESID 126 (F): CB 37.703 37.703 38.886 -1.183 RESID 126 (F): H 6.606 6.606 8.048 -1.442 RESID 127 (E): N 119.398 119.398 118.393 1.005 RESID 127 (E): C 176.857 176.857 178.518 -1.661 RESID 127 (E): CA 58.058 58.058 59.690 -1.632 RESID 127 (E): CB 28.890 28.890 29.111 -0.221 RESID 127 (E): H 8.546 8.546 7.804 0.742 RESID 128 (Q): N 114.754 114.754 118.673 -3.919 RESID 128 (Q): C 178.356 178.356 178.265 0.091 RESID 128 (Q): CA 58.080 58.080 58.781 -0.701 RESID 128 (Q): CB 26.995 26.995 28.550 -1.555 RESID 128 (Q): H 7.525 7.525 7.432 0.093 RESID 129 (V): N 118.194 118.194 119.323 -1.129 RESID 129 (V): C 177.756 177.756 178.066 -0.310 RESID 129 (V): CA 65.090 65.090 66.082 -0.992 RESID 129 (V): CB 30.249 30.249 30.852 -0.602 RESID 129 (V): H 7.036 7.036 7.719 -0.683 RESID 130 (V): N 119.459 119.459 118.873 0.586 RESID 130 (V): C 177.714 177.714 177.473 0.241 RESID 130 (V): CA 65.409 65.409 65.725 -0.316 RESID 130 (V): CB 29.472 29.472 30.339 -0.867 RESID 130 (V): H 7.831 7.831 7.863 -0.032 RESID 131 (N): N 117.212 117.212 117.115 0.097 RESID 131 (N): C 178.775 178.775 176.770 2.005 RESID 131 (N): CA 54.644 54.644 56.167 -1.523 RESID 131 (N): CB 36.265 36.265 38.603 -2.338 RESID 131 (N): H 8.374 8.374 7.604 0.770 RESID 132 (E): N 118.393 118.393 117.582 0.811 RESID 132 (E): C 179.097 179.097 177.312 1.785 RESID 132 (E): CA 57.978 57.978 58.350 -0.372 RESID 132 (E): CB 27.372 27.372 29.973 -2.601 RESID 132 (E): H 7.226 7.226 7.567 -0.341 RESID 133 (L): N 120.835 120.835 118.725 2.110 RESID 133 (L): C 178.016 178.016 176.904 1.112 RESID 133 (L): CA 56.802 56.802 56.104 0.698 RESID 133 (L): CB 39.781 39.781 41.793 -2.012 RESID 133 (L): H 7.467 7.467 6.650 0.817 RESID 134 (F): N 112.847 112.847 117.457 -4.610 RESID 134 (F): C 176.258 176.258 177.424 -1.166 RESID 134 (F): CA 56.539 56.539 55.981 0.558 RESID 134 (F): CB 37.863 37.863 39.458 -1.595 RESID 134 (F): H 6.926 6.926 8.226 -1.300 RESID 135 (R): N 123.664 123.664 121.026 2.638 RESID 135 (R): C 176.957 176.957 176.135 0.822 RESID 135 (R): CA 58.937 58.937 58.852 0.084 RESID 135 (R): CB 28.011 28.011 29.962 -1.951 RESID 135 (R): H 7.144 7.144 7.591 -0.447 RESID 136 (D): N 116.448 116.448 115.475 0.973 RESID 136 (D): C 175.339 175.339 176.209 -0.870 RESID 136 (D): CA 53.343 53.343 53.559 -0.216 RESID 136 (D): CB 39.598 39.598 41.855 -2.257 RESID 136 (D): H 8.607 8.607 7.785 0.822 RESID 137 (G): N 108.506 108.506 109.380 -0.874 RESID 137 (G): C 172.324 172.324 173.317 -0.993 RESID 137 (G): CA 42.795 42.795 45.723 -2.928 RESID 137 (G): H 7.468 7.468 7.999 -0.531 RESID 138 (V): N 120.519 120.519 123.873 -3.354 RESID 138 (V): C 174.160 174.160 173.570 0.590 RESID 138 (V): CA 61.893 61.893 62.153 -0.259 RESID 138 (V): CB 30.808 30.808 31.519 -0.711 RESID 138 (V): H 8.181 8.181 7.754 0.427 RESID 139 (N): N 115.573 115.573 125.487 -9.914 RESID 139 (N): C 174.959 174.959 176.081 -1.122 RESID 139 (N): CA 51.025 51.025 53.360 -2.335 RESID 139 (N): CB 38.639 38.639 39.804 -1.165 RESID 139 (N): H 6.261 6.261 8.672 -2.411 RESID 140 (W): N 118.231 118.231 125.158 -6.927 RESID 140 (W): C 177.976 177.976 177.814 0.162 RESID 140 (W): CA 60.135 60.135 58.934 1.201 RESID 140 (W): CB 29.609 29.609 29.087 0.522 RESID 140 (W): H 8.413 8.413 8.628 -0.215 RESID 141 (G): N 106.238 106.238 107.454 -1.216 RESID 141 (G): C 177.297 177.297 175.818 1.479 RESID 141 (G): CA 46.471 46.471 46.101 0.370 RESID 141 (G): H 8.494 8.494 8.399 0.095 RESID 142 (R): N 121.156 121.156 122.950 -1.794 RESID 142 (R): C 177.457 177.457 178.664 -1.207 RESID 142 (R): CA 57.498 57.498 58.277 -0.779 RESID 142 (R): CB 29.609 29.609 29.942 -0.333 RESID 142 (R): H 8.104 8.104 8.312 -0.208 RESID 143 (I): N 120.888 120.888 120.292 0.596 RESID 143 (I): C 177.756 177.756 176.913 0.843 RESID 143 (I): CA 65.889 65.889 65.347 0.542 RESID 143 (I): CB 35.603 35.603 38.098 -2.495 RESID 143 (I): H 7.696 7.696 8.906 -1.210 RESID 144 (V): N 120.958 120.958 119.241 1.717 RESID 144 (V): C 177.557 177.557 177.689 -0.132 RESID 144 (V): CA 67.088 67.088 65.839 1.249 RESID 144 (V): CB 30.089 30.089 31.037 -0.948 RESID 144 (V): H 8.229 8.229 7.817 0.412 RESID 145 (A): N 121.229 121.229 123.306 -2.077 RESID 145 (A): C 177.999 177.999 179.700 -1.701 RESID 145 (A): CA 54.062 54.062 55.077 -1.015 RESID 145 (A): CB 16.983 16.983 18.317 -1.334 RESID 145 (A): H 7.579 7.579 7.864 -0.285 RESID 146 (F): N 119.338 119.338 118.688 0.650 RESID 146 (F): C 179.432 179.432 177.823 1.609 RESID 146 (F): CA 61.169 61.169 61.413 -0.244 RESID 146 (F): CB 37.863 37.863 39.026 -1.163 RESID 146 (F): H 7.985 7.985 8.710 -0.725 RESID 147 (F): N 119.900 119.900 118.717 1.183 RESID 147 (F): C 177.399 177.399 178.215 -0.816 RESID 147 (F): CA 59.119 59.119 62.095 -2.976 RESID 147 (F): CB 39.438 39.438 38.502 0.936 RESID 147 (F): H 7.824 7.824 9.192 -1.368 RESID 148 (S): N 114.725 114.725 116.425 -1.700 RESID 148 (S): C 177.357 177.357 176.467 0.890 RESID 148 (S): CA 63.115 63.115 62.482 0.633 RESID 148 (S): CB 61.893 61.893 63.040 -1.147 RESID 148 (S): H 8.423 8.423 7.859 0.564 RESID 149 (F): N 124.361 124.361 121.827 2.534 RESID 149 (F): C 176.338 176.338 177.837 -1.499 RESID 149 (F): CA 59.336 59.336 61.335 -1.999 RESID 149 (F): CB 37.281 37.281 38.464 -1.183 RESID 149 (F): H 9.097 9.097 7.713 1.384 RESID 150 (G): N 105.935 105.935 106.009 -0.074 RESID 150 (G): C 176.398 176.398 176.032 0.366 RESID 150 (G): CA 47.030 47.030 46.430 0.600 RESID 150 (G): H 7.937 7.937 8.432 -0.495 RESID 151 (G): N 107.449 107.449 109.093 -1.644 RESID 151 (G): C 174.300 174.300 175.773 -1.473 RESID 151 (G): CA 46.950 46.950 45.793 1.157 RESID 151 (G): H 8.803 8.803 8.253 0.550 RESID 152 (A): N 124.384 124.384 125.837 -1.453 RESID 152 (A): C 177.636 177.636 178.880 -1.244 RESID 152 (A): CA 54.142 54.142 54.892 -0.750 RESID 152 (A): CB 17.063 17.063 18.756 -1.693 RESID 152 (A): H 8.232 8.232 8.393 -0.161 RESID 153 (L): N 118.871 118.871 118.250 0.621 RESID 153 (L): C 179.937 179.937 177.964 1.973 RESID 153 (L): CA 56.588 56.588 57.951 -1.363 RESID 153 (L): CB 40.660 40.660 41.498 -0.838 RESID 153 (L): H 8.159 8.159 7.642 0.517 RESID 154 (C): N 118.554 118.554 116.899 1.655 RESID 154 (C): C 177.332 177.332 176.514 0.818 RESID 154 (C): CA 60.296 60.296 61.818 -1.522 RESID 154 (C): CB 25.237 25.237 26.538 -1.302 RESID 154 (C): H 8.049 8.049 7.716 0.333 RESID 155 (V): N 118.474 118.474 120.873 -2.399 RESID 155 (V): C 175.723 175.723 177.856 -2.133 RESID 155 (V): CA 66.129 66.129 66.090 0.039 RESID 155 (V): CB 30.728 30.728 31.631 -0.903 RESID 155 (V): H 8.016 8.016 7.284 0.732 RESID 156 (E): N 119.114 119.114 118.911 0.203 RESID 156 (E): C 178.036 178.036 178.768 -0.732 RESID 156 (E): CA 61.278 61.278 58.751 2.527 RESID 156 (E): CB 27.452 27.452 29.202 -1.750 RESID 156 (E): H 8.025 8.025 7.683 0.342 RESID 157 (S): N 113.391 113.391 115.449 -2.058 RESID 157 (S): C 175.299 175.299 176.332 -1.033 RESID 157 (S): CA 62.373 62.373 61.390 0.983 RESID 157 (S): CB 60.854 60.854 63.219 -2.365 RESID 157 (S): H 7.629 7.629 8.314 -0.685 RESID 158 (V): N 120.493 120.493 119.883 0.610 RESID 158 (V): C 173.977 173.977 176.104 -2.127 RESID 158 (V): CA 65.729 65.729 65.001 0.728 RESID 158 (V): CB 29.609 29.609 31.892 -2.283 RESID 158 (V): H 7.374 7.374 7.751 -0.377 RESID 159 (D): N 123.215 123.215 116.715 6.500 RESID 159 (D): C 177.696 177.696 177.655 0.041 RESID 159 (D): CA 56.619 56.619 55.803 0.816 RESID 159 (D): CB 39.918 39.918 40.969 -1.052 RESID 159 (D): H 8.309 8.309 7.548 0.761 RESID 160 (K): N 115.648 115.648 118.346 -2.698 RESID 160 (K): C 174.839 174.839 177.160 -2.321 RESID 160 (K): CA 55.101 55.101 58.445 -3.344 RESID 160 (K): CB 30.488 30.488 33.287 -2.799 RESID 160 (K): H 7.541 7.541 7.581 -0.040 RESID 161 (E): N 113.911 113.911 117.066 -3.155 RESID 161 (E): C 175.781 175.781 176.762 -0.981 RESID 161 (E): CA 56.779 56.779 57.378 -0.599 RESID 161 (E): CB 25.054 25.054 31.180 -6.127 RESID 161 (E): H 7.842 7.842 7.811 0.031 RESID 162 (M): N 118.882 118.882 114.826 4.056 RESID 162 (M): C 176.597 176.597 174.044 2.553 RESID 162 (M): CA 52.646 52.646 56.659 -4.013 RESID 162 (M): CB 30.488 30.488 34.384 -3.896 RESID 162 (M): H 8.420 8.420 7.678 0.742 RESID 163 (Q): N 119.366 119.366 115.121 4.245 RESID 163 (Q): C 177.397 177.397 174.966 2.431 RESID 163 (Q): CA 59.176 59.176 55.408 3.768 RESID 163 (Q): CB 26.093 26.093 27.476 -1.383 RESID 163 (Q): H 8.615 8.615 7.810 0.805 RESID 164 (V): N 116.957 116.957 121.180 -4.223 RESID 164 (V): C 175.459 175.459 176.034 -0.575 RESID 164 (V): CA 62.852 62.852 64.249 -1.397 RESID 164 (V): CB 30.089 30.089 31.649 -1.560 RESID 164 (V): H 7.938 7.938 8.001 -0.063 RESID 165 (L): N 117.124 117.124 119.412 -2.288 RESID 165 (L): C 177.714 177.714 177.889 -0.175 RESID 165 (L): CA 55.683 55.683 57.729 -2.046 RESID 165 (L): CB 39.678 39.678 40.827 -1.149 RESID 165 (L): H 7.741 7.741 7.977 -0.236 RESID 166 (V): N 119.434 119.434 119.845 -0.411 RESID 166 (V): C 176.817 176.817 177.148 -0.331 RESID 166 (V): CA 66.848 66.848 66.833 0.015 RESID 166 (V): CB 29.370 29.370 31.436 -2.067 RESID 166 (V): H 7.342 7.342 8.401 -1.059 RESID 167 (S): N 110.775 110.775 114.427 -3.652 RESID 167 (S): C 176.737 176.737 176.195 0.542 RESID 167 (S): CA 60.215 60.215 61.394 -1.179 RESID 167 (S): CB 61.654 61.654 62.526 -0.872 RESID 167 (S): H 8.099 8.099 7.558 0.541 RESID 168 (R): N 122.916 122.916 121.773 1.143 RESID 168 (R): C 175.439 175.439 178.715 -3.276 RESID 168 (R): CA 60.615 60.615 58.712 1.903 RESID 168 (R): CB 28.011 28.011 29.768 -1.757 RESID 168 (R): H 6.596 6.596 7.246 -0.650 RESID 169 (I): N 118.335 118.335 120.241 -1.906 RESID 169 (I): C 177.779 177.779 177.760 0.019 RESID 169 (I): CA 64.131 64.131 65.885 -1.754 RESID 169 (I): CB 36.961 36.961 37.828 -0.867 RESID 169 (I): H 7.928 7.928 8.602 -0.674 RESID 170 (A): N 119.271 119.271 121.673 -2.402 RESID 170 (A): C 179.195 179.195 179.401 -0.206 RESID 170 (A): CA 53.902 53.902 55.272 -1.370 RESID 170 (A): CB 16.824 16.824 18.099 -1.275 RESID 170 (A): H 7.672 7.672 8.481 -0.809 RESID 171 (A): N 120.393 120.393 121.452 -1.059 RESID 171 (A): C 180.833 180.833 178.761 2.072 RESID 171 (A): CA 54.142 54.142 54.817 -0.675 RESID 171 (A): CB 16.504 16.504 18.275 -1.771 RESID 171 (A): H 7.258 7.258 8.120 -0.862 RESID 172 (W): N 121.501 121.501 119.021 2.480 RESID 172 (W): C 179.350 179.350 178.422 0.928 RESID 172 (W): CA 57.019 57.019 59.188 -2.169 RESID 172 (W): CB 27.292 27.292 28.744 -1.452 RESID 172 (W): H 8.936 8.936 8.179 0.757 RESID 173 (M): N 117.211 117.211 117.979 -0.768 RESID 173 (M): C 176.158 176.158 178.769 -2.611 RESID 173 (M): CA 60.238 60.238 58.509 1.729 RESID 173 (M): CB 28.833 28.833 31.877 -3.044 RESID 173 (M): H 8.885 8.885 8.627 0.258 RESID 174 (A): N 120.901 120.901 120.549 0.352 RESID 174 (A): C 178.875 178.875 179.679 -0.804 RESID 174 (A): CA 54.861 54.861 55.635 -0.774 RESID 174 (A): CB 16.687 16.687 18.167 -1.480 RESID 174 (A): H 8.206 8.206 8.024 0.182 RESID 175 (T): N 116.591 116.591 116.433 0.158 RESID 175 (T): C 174.782 174.782 176.658 -1.876 RESID 175 (T): CA 66.209 66.209 67.057 -0.848 RESID 175 (T): CB 68.046 68.046 68.987 -0.941 RESID 175 (T): H 8.530 8.530 7.320 1.210 RESID 176 (Y): N 123.375 123.375 122.974 0.401 RESID 176 (Y): C 179.255 179.255 177.693 1.562 RESID 176 (Y): CA 62.373 62.373 61.830 0.543 RESID 176 (Y): CB 37.863 37.863 38.671 -0.808 RESID 176 (Y): H 8.822 8.822 8.639 0.183 RESID 177 (L): N 119.511 119.511 119.221 0.290 RESID 177 (L): C 177.979 177.979 178.343 -0.364 RESID 177 (L): CA 58.457 58.457 59.117 -0.660 RESID 177 (L): CB 41.276 41.276 42.330 -1.054 RESID 177 (L): H 8.759 8.759 8.929 -0.170 RESID 178 (N): N 117.233 117.233 114.335 2.898 RESID 178 (N): C 176.021 176.021 177.378 -1.357 RESID 178 (N): CA 55.843 55.843 55.399 0.444 RESID 178 (N): CB 38.103 38.103 38.411 -0.308 RESID 178 (N): H 8.333 8.333 7.745 0.588 RESID 179 (D): N 115.264 115.264 119.467 -4.203 RESID 179 (D): C 177.557 177.557 177.275 0.282 RESID 179 (D): CA 55.900 55.900 56.678 -0.778 RESID 179 (D): CB 39.279 39.279 41.112 -1.833 RESID 179 (D): H 8.451 8.451 8.211 0.240 RESID 180 (H): N 111.728 111.728 112.675 -0.947 RESID 180 (H): C 175.479 175.479 174.300 1.179 RESID 180 (H): CA 55.421 55.421 55.788 -0.367 RESID 180 (H): CB 29.609 29.609 31.915 -2.306 RESID 180 (H): H 8.073 8.073 7.720 0.353 RESID 181 (L): N 116.833 116.833 121.265 -4.432 RESID 181 (L): C 176.160 176.160 178.126 -1.966 RESID 181 (L): CA 55.021 55.021 55.765 -0.744 RESID 181 (L): CB 41.756 41.756 42.328 -0.572 RESID 181 (L): H 7.183 7.183 7.810 -0.627 RESID 182 (E): N 121.364 121.364 121.331 0.033 RESID 182 (E): CA 61.014 61.014 61.512 -0.498 RESID 182 (E): CB 25.956 25.956 27.865 -1.909 RESID 182 (E): H 8.596 8.596 8.165 0.431 RESID 184 (W): N 117.804 117.804 119.494 -1.690 RESID 184 (W): C 179.217 179.217 178.530 0.687 RESID 184 (W): CA 65.672 65.672 61.418 4.254 RESID 184 (W): CB 29.073 29.073 29.769 -0.696 RESID 184 (W): H 7.070 7.070 7.875 -0.805 RESID 185 (I): N 121.825 121.825 118.684 3.141 RESID 185 (I): C 178.655 178.655 178.438 0.217 RESID 185 (I): CA 65.272 65.272 65.894 -0.622 RESID 185 (I): CB 35.945 35.945 37.640 -1.695 RESID 185 (I): H 8.396 8.396 8.069 0.327 RESID 186 (Q): N 116.489 116.489 118.437 -1.948 RESID 186 (Q): C 179.035 179.035 177.627 1.408 RESID 186 (Q): CA 57.818 57.818 58.611 -0.793 RESID 186 (Q): CB 26.813 26.813 28.770 -1.957 RESID 186 (Q): H 8.374 8.374 7.939 0.435 RESID 187 (E): N 118.764 118.764 118.923 -0.159 RESID 187 (E): C 176.458 176.458 177.879 -1.421 RESID 187 (E): CA 57.019 57.019 58.209 -1.190 RESID 187 (E): CB 28.411 28.411 30.024 -1.613 RESID 187 (E): H 7.515 7.515 8.040 -0.525 RESID 188 (N): N 116.561 116.561 116.609 -0.048 RESID 188 (N): C 173.620 173.620 174.458 -0.838 RESID 188 (N): CA 52.863 52.863 52.266 0.597 RESID 188 (N): CB 36.721 36.721 39.341 -2.620 RESID 188 (N): H 7.092 7.092 8.147 -1.055 RESID 189 (G): N 104.897 104.897 107.026 -2.129 RESID 189 (G): C 175.658 175.658 173.425 2.233 RESID 189 (G): CA 44.792 44.792 45.729 -0.937 RESID 189 (G): H 7.339 7.339 7.596 -0.257 RESID 190 (G): N 108.292 108.292 109.776 -1.484 RESID 190 (G): C 173.021 173.021 175.470 -2.449 RESID 190 (G): CA 43.354 43.354 44.876 -1.522 RESID 190 (G): H 8.462 8.462 8.274 0.188 RESID 191 (W): N 118.031 118.031 124.582 -6.551 RESID 191 (W): C 178.136 178.136 177.430 0.706 RESID 191 (W): CA 59.416 59.416 60.263 -0.847 RESID 191 (W): CB 28.650 28.650 29.201 -0.551 RESID 191 (W): H 8.673 8.673 8.897 -0.224 RESID 192 (D): N 117.298 117.298 116.799 0.499 RESID 192 (D): C 179.058 179.058 178.149 0.909 RESID 192 (D): CA 56.859 56.859 57.437 -0.578 RESID 192 (D): CB 39.279 39.279 39.556 -0.277 RESID 192 (D): H 8.846 8.846 8.581 0.265 RESID 193 (T): N 116.061 116.061 115.949 0.112 RESID 193 (T): C 174.979 174.979 176.362 -1.383 RESID 193 (T): CA 65.649 65.649 65.149 0.500 RESID 193 (T): CB 67.327 67.327 68.821 -1.494 RESID 193 (T): H 7.431 7.431 7.559 -0.128 RESID 194 (F): N 121.789 121.789 123.083 -1.294 RESID 194 (F): C 176.418 176.418 176.896 -0.478 RESID 194 (F): CA 61.014 61.014 61.288 -0.274 RESID 194 (F): CB 36.881 36.881 38.897 -2.016 RESID 194 (F): H 6.527 6.527 8.813 -2.286 RESID 195 (V): N 116.988 116.988 117.191 -0.203 RESID 195 (V): C 178.078 178.078 177.571 0.507 RESID 195 (V): CA 65.752 65.752 65.866 -0.114 RESID 195 (V): CB 30.488 30.488 30.913 -0.425 RESID 195 (V): H 7.747 7.747 7.639 0.108 RESID 196 (E): N 120.171 120.171 120.027 0.144 RESID 196 (E): C 177.976 177.976 179.159 -1.183 RESID 196 (E): CA 58.320 58.320 59.795 -1.475 RESID 196 (E): CB 28.673 28.673 29.623 -0.950 RESID 196 (E): H 7.497 7.497 7.320 0.177 RESID 197 (L): N 117.210 117.210 118.546 -1.336 RESID 197 (L): C 178.376 178.376 178.654 -0.278 RESID 197 (L): CA 55.900 55.900 58.345 -2.445 RESID 197 (L): CB 42.395 42.395 41.335 1.060 RESID 197 (L): H 7.626 7.626 8.236 -0.610 RESID 198 (Y): N 115.681 115.681 118.540 -2.859 RESID 198 (Y): C 176.577 176.577 176.610 -0.033 RESID 198 (Y): CA 58.377 58.377 59.784 -1.407 RESID 198 (Y): CB 37.521 37.521 38.534 -1.013 RESID 198 (Y): H 8.081 8.081 7.655 0.426 RESID 199 (G): N 108.201 108.201 104.764 3.437 RESID 199 (G): C 173.640 173.640 173.737 -0.097 RESID 199 (G): CA 44.553 44.553 44.895 -0.342 RESID 199 (G): H 8.032 8.032 7.574 0.458 RESID 200 (N): N 118.385 118.385 115.505 2.880 RESID 200 (N): C 175.081 175.081 175.139 -0.058 RESID 200 (N): CA 52.784 52.784 53.725 -0.941 RESID 200 (N): CB 37.441 37.441 36.220 1.221 RESID 200 (N): H 8.300 8.300 8.033 0.267 RESID 201 (N): N 118.772 118.772 117.489 1.283 RESID 201 (N): C 175.239 175.239 175.627 -0.388 RESID 201 (N): CA 55.660 55.660 55.270 0.390 RESID 201 (N): CB 37.441 37.441 38.865 -1.424 RESID 201 (N): H 8.351 8.351 8.148 0.203 RESID 202 (A): N 123.312 123.312 120.743 2.569 RESID 202 (A): C 178.056 178.056 176.647 1.409 RESID 202 (A): CA 52.384 52.384 52.281 0.103 RESID 202 (A): CB 17.543 17.543 19.801 -2.258 RESID 202 (A): H 8.096 8.096 7.964 0.132 RESID 203 (A): N 121.596 121.596 119.970 1.626 RESID 203 (A): C 178.056 178.056 177.190 0.866 RESID 203 (A): CA 52.224 52.224 52.489 -0.265 RESID 203 (A): CB 17.303 17.303 17.538 -0.235 RESID 203 (A): H 8.048 8.048 8.284 -0.236 RESID 204 (A): N 122.138 122.138 119.786 2.352 RESID 204 (A): C 178.516 178.516 177.513 1.003 RESID 204 (A): CA 52.384 52.384 52.322 0.062 RESID 204 (A): CB 17.303 17.303 19.148 -1.845 RESID 204 (A): H 7.948 7.948 8.074 -0.126 RESID 205 (E): N 118.578 118.578 119.484 -0.906 RESID 205 (E): C 177.137 177.137 176.905 0.232 RESID 205 (E): CA 56.699 56.699 56.117 0.582 RESID 205 (E): CB 28.411 28.411 29.888 -1.477 RESID 205 (E): H 8.204 8.204 7.887 0.317 RESID 206 (S): N 115.312 115.312 113.730 1.582 RESID 206 (S): C 174.719 174.719 173.908 0.811 RESID 206 (S): CA 58.377 58.377 58.752 -0.375 RESID 206 (S): CB 62.373 62.373 63.061 -0.688 RESID 206 (S): H 8.045 8.045 8.453 -0.408 RESID 207 (R): N 121.799 121.799 120.077 1.722 RESID 207 (R): C 175.978 175.978 174.358 1.620 RESID 207 (R): CA 55.740 55.740 56.027 -0.287 RESID 207 (R): CB 28.571 28.571 30.917 -2.346 RESID 207 (R): H 7.999 7.999 8.102 -0.103 RESID 208 (K): N 121.165 121.165 119.427 1.738 RESID 208 (K): C 177.157 177.157 176.562 0.595 RESID 208 (K): CA 56.220 56.220 57.203 -0.983 RESID 208 (K): CB 31.128 31.128 35.022 -3.894 RESID 208 (K): H 8.164 8.164 7.893 0.271 RESID 209 (G): N 109.505 109.505 107.438 2.067 RESID 209 (G): C 173.900 173.900 174.567 -0.667 RESID 209 (G): CA 44.553 44.553 45.426 -0.873 RESID 209 (G): H 8.342 8.342 8.331 0.011 RESID 210 (Q): N 119.207 119.207 118.215 0.992 RESID 210 (Q): C 176.877 176.877 175.575 1.302 RESID 210 (Q): CA 55.101 55.101 55.200 -0.099 RESID 210 (Q): CB 28.011 28.011 28.598 -0.587 RESID 210 (Q): H 8.060 8.060 7.661 0.399 RESID 211 (E): N 121.150 121.150 117.907 3.243 RESID 211 (E): C 175.741 175.741 175.131 0.610 RESID 211 (E): CA 56.300 56.300 57.625 -1.325 RESID 211 (E): CB 28.913 28.913 28.693 0.220 RESID 211 (E): H 8.517 8.517 8.622 -0.105 N HA C CA CB H RESID 4 (M): -0.414 ----- 0.113 -2.025 -4.545 -0.302 RESID 5 (S): 2.162 ----- 1.337 -0.282 -1.347 0.410 RESID 6 (Q): 4.368 ----- 0.746 0.682 -0.003 0.302 RESID 7 (S): -2.487 ----- -0.238 -5.770 -0.255 0.360 RESID 8 (N): 0.059 ----- 0.226 -3.130 -1.387 0.525 RESID 9 (R): -0.659 ----- -1.205 -1.004 1.014 0.016 RESID 10 (E): -1.589 ----- 1.276 -2.838 -2.054 -0.159 RESID 11 (L): -2.920 ----- -0.267 -1.269 -2.163 -0.137 RESID 12 (V): -1.290 ----- -1.587 0.302 -1.080 -0.602 RESID 13 (V): 1.047 ----- 0.803 0.399 -2.014 0.341 RESID 14 (D): -2.337 ----- -1.830 0.570 1.542 -0.003 RESID 15 (F): -1.282 ----- 0.619 1.961 -0.718 -0.540 RESID 16 (L): -4.648 ----- -3.528 -0.310 -0.814 0.823 RESID 17 (S): -1.054 ----- 0.157 1.025 -1.669 -0.158 RESID 18 (Y): 0.810 ----- 0.755 -1.687 -2.009 -0.448 RESID 19 (K): 0.910 ----- 1.067 -3.062 -3.282 0.625 RESID 20 (L): 0.122 ----- 0.902 0.144 -2.743 1.047 RESID 21 (S): 1.768 ----- 1.678 -0.136 -1.134 -0.078 RESID 22 (Q): 3.738 ----- -0.118 -0.409 -1.676 0.026 RESID 23 (K): 3.359 ----- -2.074 -3.761 -2.245 -0.950 RESID 24 (G): -4.330 ----- -0.916 -2.510 ----- -0.572 RESID 25 (Y): 2.399 ----- 1.086 -0.123 -3.166 0.028 RESID 26 (S): -0.248 ----- -1.107 -1.498 -0.875 -0.140 RESID 27 (W): 4.097 ----- -2.694 -1.641 0.478 0.204 RESID 28 (S): 0.732 ----- -2.685 7.761 0.388 0.983 RESID 29 (Q): -0.561 ----- 0.390 -3.328 -0.598 -0.342 RESID 30 (F): -2.396 ----- 0.947 -2.308 -3.591 -0.693 RESID 31 (S): -2.844 ----- 0.065 -1.864 1.064 -0.902 RESID 32 (D): 4.834 ----- -1.286 -1.678 -2.029 -0.470 RESID 33 (V): -0.539 ----- -0.111 -3.802 -0.587 -0.674 RESID 34 (E): 10.507 ----- 0.181 -0.079 -0.300 -0.286 RESID 35 (E): 1.039 ----- -1.235 -1.956 -1.309 0.091 RESID 36 (N): 2.941 ----- -0.808 -1.277 -3.038 0.319 RESID 37 (R): 5.085 ----- 0.735 -0.509 -1.954 -0.064 RESID 38 (T): 0.550 ----- -0.704 -1.474 -0.457 -0.146 RESID 39 (E): 2.206 ----- -0.123 -0.792 -0.040 -0.156 RESID 40 (A): 1.274 ----- ----- -1.683 -2.465 0.117 RESID 42 (E): -1.661 ----- 0.309 0.433 -0.247 -0.116 RESID 43 (G): -4.328 ----- -1.046 -0.639 ----- -0.270 RESID 44 (T): -6.025 ----- -0.492 -1.464 -0.208 -0.158 RESID 45 (E): 1.911 ----- 1.567 0.581 -0.997 0.049 RESID 46 (S): -3.418 ----- 1.333 -0.579 -1.018 -0.602 RESID 47 (E): 1.910 ----- 0.589 -1.081 -2.905 -0.018 RESID 48 (M): 1.172 ----- -0.707 -0.938 -4.787 0.328 RESID 49 (E): 4.033 ----- 0.730 -1.565 0.449 -0.443 RESID 50 (T): 7.837 ----- ----- -0.080 -0.319 0.148 RESID 52 (S): -1.570 ----- -0.274 -1.006 -2.049 -0.297 RESID 53 (A): 0.947 ----- 0.622 -0.661 -1.775 0.147 RESID 54 (I): -3.611 ----- -0.697 0.838 0.353 0.108 RESID 55 (N): -2.596 ----- 0.108 -0.168 -1.362 0.310 RESID 56 (G): 3.410 ----- -0.887 -0.846 ----- -0.562 RESID 57 (N): 1.525 ----- ----- 4.800 -0.537 -0.180 RESID 59 (S): -3.144 ----- 0.350 0.258 -0.800 -0.558 RESID 60 (W): 1.100 ----- 1.065 -1.738 -1.615 -0.284 RESID 61 (H): 11.347 ----- 3.543 -0.555 -0.220 -0.611 RESID 62 (L): 4.026 ----- 0.727 -0.400 -2.036 -0.118 RESID 63 (A): 0.696 ----- 3.034 -1.368 -1.061 0.091 RESID 64 (D): 0.421 ----- 0.210 -0.476 -0.873 -0.318 RESID 65 (S): 1.682 ----- ----- 0.029 -2.030 0.253 RESID 67 (A): -2.001 ----- -1.547 -2.922 -1.759 -0.310 RESID 68 (V): 3.584 ----- ----- -1.852 -1.294 -0.215 RESID 69 (N): 3.527 ----- -0.201 -0.461 -2.892 0.366 RESID 70 (G): -0.896 ----- 3.477 -0.955 ----- -0.284 RESID 71 (A): 2.060 ----- -0.180 0.198 -2.374 0.343 RESID 72 (T): -2.138 ----- 0.534 -0.809 1.179 -0.318 RESID 73 (G): -1.467 ----- 3.723 -0.602 ----- 0.528 RESID 74 (H): -5.293 ----- 0.440 -1.764 -3.343 -1.002 RESID 75 (S): 3.261 ----- -0.168 0.109 -0.848 -0.180 RESID 76 (S): 1.535 ----- 0.531 0.077 -1.634 0.647 RESID 77 (S): -0.424 ----- -0.810 -1.714 -1.661 0.600 RESID 78 (L): 1.824 ----- -0.128 -1.613 -1.886 0.205 RESID 79 (D): -0.942 ----- -0.210 -1.721 -1.176 -0.580 RESID 80 (A): 5.464 ----- -1.012 -0.126 -2.205 0.305 RESID 81 (R): -0.539 ----- 0.202 4.118 -0.430 -0.354 RESID 82 (E): 2.213 ----- -1.300 -0.417 -1.793 0.256 RESID 83 (V): 2.589 ----- 0.034 -2.409 -1.887 0.779 RESID 84 (I): 8.950 ----- ----- -3.777 0.243 0.632 RESID 86 (M): 10.648 ----- 0.324 0.326 -4.060 0.788 RESID 87 (A): 4.368 ----- -0.997 -4.328 0.277 -0.435 RESID 88 (A): -0.323 ----- -0.523 3.743 -1.812 0.289 RESID 89 (V): 0.819 ----- 0.168 -2.509 0.174 0.253 RESID 90 (K): 2.938 ----- -2.372 -1.965 -3.218 0.576 RESID 91 (Q): -3.926 ----- -0.624 -1.338 -1.243 -0.260 RESID 92 (A): -1.857 ----- 0.569 -0.835 -1.374 -0.165 RESID 93 (L): 2.574 ----- 0.953 1.127 -0.035 0.863 RESID 94 (R): -2.055 ----- -0.674 0.105 -1.966 -0.230 RESID 95 (E): -3.593 ----- 1.160 -1.243 -1.758 -0.318 RESID 96 (A): 2.487 ----- 1.210 -0.442 -0.844 0.839 RESID 97 (G): 1.694 ----- 2.354 -1.078 ----- 0.793 RESID 98 (D): -0.504 ----- 0.832 -0.459 -2.517 0.007 RESID 99 (E): 0.747 ----- 0.491 -5.558 -1.115 0.458 RESID 100 (F): 1.981 ----- 0.807 -2.766 1.419 0.868 RESID 101 (E): -4.380 ----- -1.396 -2.374 -1.155 -0.643 RESID 102 (L): -1.484 ----- ----- -0.645 -0.618 -0.899 RESID 103 (R): -3.355 ----- -1.212 0.748 0.339 -0.092 RESID 104 (Y): 0.422 ----- -2.572 2.984 -0.800 -0.719 RESID 105 (R): -0.753 ----- 1.197 -0.400 -1.466 -0.734 RESID 106 (R): 0.591 ----- -0.139 -0.479 -2.443 0.798 RESID 107 (A): 1.630 ----- 0.130 1.330 -0.447 -0.380 RESID 108 (F): 5.743 ----- 1.012 0.304 -0.416 -0.195 RESID 109 (S): -2.908 ----- 0.354 -2.541 -1.319 0.025 RESID 110 (D): -0.935 ----- 0.392 0.400 -2.789 -0.346 RESID 111 (L): -0.822 ----- 0.901 -0.532 -1.002 -0.036 RESID 112 (T): -3.244 ----- 1.464 -1.788 -1.378 0.530 RESID 113 (S): 2.017 ----- -0.305 -0.618 -0.592 -0.033 RESID 114 (Q): -1.530 ----- -1.130 -1.482 -0.818 0.343 RESID 115 (L): 6.226 ----- -0.366 0.611 0.153 -0.571 RESID 116 (H): 3.823 ----- -1.166 -2.094 -0.479 0.114 RESID 117 (I): 5.689 ----- 1.013 -1.594 2.647 0.264 RESID 118 (T): 2.881 ----- ----- -0.826 -6.196 0.412 RESID 120 (G): -5.363 ----- 5.022 -1.928 ----- -0.431 RESID 121 (T): -5.689 ----- 2.457 -1.716 -4.664 0.088 RESID 122 (A): -4.308 ----- -1.426 -2.467 0.311 -0.086 RESID 123 (Y): 1.345 ----- -1.224 0.111 -1.633 1.050 RESID 124 (Q): -1.918 ----- -0.283 -0.053 -2.000 0.105 RESID 125 (S): -0.378 ----- 3.548 0.481 -1.949 -1.251 RESID 126 (F): -10.673 ----- -1.697 0.577 -1.183 -1.442 RESID 127 (E): 1.005 ----- -1.661 -1.632 -0.221 0.742 RESID 128 (Q): -3.919 ----- 0.091 -0.701 -1.555 0.093 RESID 129 (V): -1.129 ----- -0.310 -0.992 -0.602 -0.683 RESID 130 (V): 0.586 ----- 0.241 -0.316 -0.867 -0.032 RESID 131 (N): 0.097 ----- 2.005 -1.523 -2.338 0.770 RESID 132 (E): 0.811 ----- 1.785 -0.372 -2.601 -0.341 RESID 133 (L): 2.110 ----- 1.112 0.698 -2.012 0.817 RESID 134 (F): -4.610 ----- -1.166 0.558 -1.595 -1.300 RESID 135 (R): 2.638 ----- 0.822 0.084 -1.951 -0.447 RESID 136 (D): 0.973 ----- -0.870 -0.216 -2.257 0.822 RESID 137 (G): -0.874 ----- -0.993 -2.928 ----- -0.531 RESID 138 (V): -3.354 ----- 0.590 -0.259 -0.711 0.427 RESID 139 (N): -9.914 ----- -1.122 -2.335 -1.165 -2.411 RESID 140 (W): -6.927 ----- 0.162 1.201 0.522 -0.215 RESID 141 (G): -1.216 ----- 1.479 0.370 ----- 0.095 RESID 142 (R): -1.794 ----- -1.207 -0.779 -0.333 -0.208 RESID 143 (I): 0.596 ----- 0.843 0.542 -2.495 -1.210 RESID 144 (V): 1.717 ----- -0.132 1.249 -0.948 0.412 RESID 145 (A): -2.077 ----- -1.701 -1.015 -1.334 -0.285 RESID 146 (F): 0.650 ----- 1.609 -0.244 -1.163 -0.725 RESID 147 (F): 1.183 ----- -0.816 -2.976 0.936 -1.368 RESID 148 (S): -1.700 ----- 0.890 0.633 -1.147 0.564 RESID 149 (F): 2.534 ----- -1.499 -1.999 -1.183 1.384 RESID 150 (G): -0.074 ----- 0.366 0.600 ----- -0.495 RESID 151 (G): -1.644 ----- -1.473 1.157 ----- 0.550 RESID 152 (A): -1.453 ----- -1.244 -0.750 -1.693 -0.161 RESID 153 (L): 0.621 ----- 1.973 -1.363 -0.838 0.517 RESID 154 (C): 1.655 ----- 0.818 -1.522 -1.302 0.333 RESID 155 (V): -2.399 ----- -2.133 0.039 -0.903 0.732 RESID 156 (E): 0.203 ----- -0.732 2.527 -1.750 0.342 RESID 157 (S): -2.058 ----- -1.033 0.983 -2.365 -0.685 RESID 158 (V): 0.610 ----- -2.127 0.728 -2.283 -0.377 RESID 159 (D): 6.500 ----- 0.041 0.816 -1.052 0.761 RESID 160 (K): -2.698 ----- -2.321 -3.344 -2.799 -0.040 RESID 161 (E): -3.155 ----- -0.981 -0.599 -6.127 0.031 RESID 162 (M): 4.056 ----- 2.553 -4.013 -3.896 0.742 RESID 163 (Q): 4.245 ----- 2.431 3.768 -1.383 0.805 RESID 164 (V): -4.223 ----- -0.575 -1.397 -1.560 -0.063 RESID 165 (L): -2.288 ----- -0.175 -2.046 -1.149 -0.236 RESID 166 (V): -0.411 ----- -0.331 0.015 -2.067 -1.059 RESID 167 (S): -3.652 ----- 0.542 -1.179 -0.872 0.541 RESID 168 (R): 1.143 ----- -3.276 1.903 -1.757 -0.650 RESID 169 (I): -1.906 ----- 0.019 -1.754 -0.867 -0.674 RESID 170 (A): -2.402 ----- -0.206 -1.370 -1.275 -0.809 RESID 171 (A): -1.059 ----- 2.072 -0.675 -1.771 -0.862 RESID 172 (W): 2.480 ----- 0.928 -2.169 -1.452 0.757 RESID 173 (M): -0.768 ----- -2.611 1.729 -3.044 0.258 RESID 174 (A): 0.352 ----- -0.804 -0.774 -1.480 0.182 RESID 175 (T): 0.158 ----- -1.876 -0.848 -0.941 1.210 RESID 176 (Y): 0.401 ----- 1.562 0.543 -0.808 0.183 RESID 177 (L): 0.290 ----- -0.364 -0.660 -1.054 -0.170 RESID 178 (N): 2.898 ----- -1.357 0.444 -0.308 0.588 RESID 179 (D): -4.203 ----- 0.282 -0.778 -1.833 0.240 RESID 180 (H): -0.947 ----- 1.179 -0.367 -2.306 0.353 RESID 181 (L): -4.432 ----- -1.966 -0.744 -0.572 -0.627 RESID 182 (E): 0.033 ----- ----- -0.498 -1.909 0.431 RESID 184 (W): -1.690 ----- 0.687 4.254 -0.696 -0.805 RESID 185 (I): 3.141 ----- 0.217 -0.622 -1.695 0.327 RESID 186 (Q): -1.948 ----- 1.408 -0.793 -1.957 0.435 RESID 187 (E): -0.159 ----- -1.421 -1.190 -1.613 -0.525 RESID 188 (N): -0.048 ----- -0.838 0.597 -2.620 -1.055 RESID 189 (G): -2.129 ----- 2.233 -0.937 ----- -0.257 RESID 190 (G): -1.484 ----- -2.449 -1.522 ----- 0.188 RESID 191 (W): -6.551 ----- 0.706 -0.847 -0.551 -0.224 RESID 192 (D): 0.499 ----- 0.909 -0.578 -0.277 0.265 RESID 193 (T): 0.112 ----- -1.383 0.500 -1.494 -0.128 RESID 194 (F): -1.294 ----- -0.478 -0.274 -2.016 -2.286 RESID 195 (V): -0.203 ----- 0.507 -0.114 -0.425 0.108 RESID 196 (E): 0.144 ----- -1.183 -1.475 -0.950 0.177 RESID 197 (L): -1.336 ----- -0.278 -2.445 1.060 -0.610 RESID 198 (Y): -2.859 ----- -0.033 -1.407 -1.013 0.426 RESID 199 (G): 3.437 ----- -0.097 -0.342 ----- 0.458 RESID 200 (N): 2.880 ----- -0.058 -0.941 1.221 0.267 RESID 201 (N): 1.283 ----- -0.388 0.390 -1.424 0.203 RESID 202 (A): 2.569 ----- 1.409 0.103 -2.258 0.132 RESID 203 (A): 1.626 ----- 0.866 -0.265 -0.235 -0.236 RESID 204 (A): 2.352 ----- 1.003 0.062 -1.845 -0.126 RESID 205 (E): -0.906 ----- 0.232 0.582 -1.477 0.317 RESID 206 (S): 1.582 ----- 0.811 -0.375 -0.688 -0.408 RESID 207 (R): 1.722 ----- 1.620 -0.287 -2.346 -0.103 RESID 208 (K): 1.738 ----- 0.595 -0.983 -3.894 0.271 RESID 209 (G): 2.067 ----- -0.667 -0.873 ----- 0.011 RESID 210 (Q): 0.992 ----- 1.302 -0.099 -0.587 0.399 RESID 211 (E): 3.243 ----- 0.610 -1.325 0.220 -0.105 DATA CS_STAT_INFO N RMS: 3.227 ppm Count: 202 Average Difference: -0.132 +/- 3.232 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: 1.349 ppm Count: 192 Average Difference: -0.039 +/- 1.352 ppm DATA CS_STAT_INFO CA RMS: 1.764 ppm Count: 202 Average Difference: 0.626 +/- 1.653 ppm DATA CS_STAT_INFO CB RMS: 1.961 ppm Count: 187 Average Difference: 1.281 +/- 1.489 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 202 Average Difference: 0.039 +/- 0.580 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (H): N 117.497 117.497 118.647 -1.150 RESID 2 (H): CA 56.562 56.562 56.870 -0.308 RESID 2 (H): CB 38.023 38.023 30.393 7.630 RESID 2 (H): H 7.419 7.419 8.337 -0.918 RESID 4 (M): N 119.344 119.344 124.511 -5.167 RESID 4 (M): C 176.438 176.438 175.039 1.399 RESID 4 (M): CA 55.341 55.341 56.992 -1.651 RESID 4 (M): CB 29.313 29.313 33.619 -4.306 RESID 4 (M): H 8.115 8.115 8.742 -0.627 RESID 5 (S): N 116.171 116.171 116.264 -0.093 RESID 5 (S): C 174.320 174.320 173.823 0.497 RESID 5 (S): CA 57.898 57.898 58.385 -0.487 RESID 5 (S): CB 62.533 62.533 64.007 -1.474 RESID 5 (S): H 8.224 8.224 8.246 -0.022 RESID 6 (Q): N 122.369 122.369 121.023 1.346 RESID 6 (Q): C 176.418 176.418 175.889 0.529 RESID 6 (Q): CA 55.900 55.900 55.497 0.403 RESID 6 (Q): CB 28.810 28.810 28.505 0.305 RESID 6 (Q): H 8.337 8.337 8.249 0.088 RESID 7 (S): N 116.584 116.584 117.069 -0.485 RESID 7 (S): C 175.859 175.859 175.709 0.150 RESID 7 (S): CA 56.260 56.260 61.654 -5.394 RESID 7 (S): CB 61.916 61.916 63.246 -1.330 RESID 7 (S): H 8.221 8.221 8.503 -0.282 RESID 8 (N): N 119.373 119.373 118.632 0.741 RESID 8 (N): C 177.259 177.259 177.060 0.199 RESID 8 (N): CA 53.207 53.207 55.667 -2.460 RESID 8 (N): CB 36.664 36.664 37.855 -1.191 RESID 8 (N): H 8.375 8.375 8.609 -0.234 RESID 9 (R): N 119.039 119.039 119.740 -0.701 RESID 9 (R): C 176.977 176.977 177.607 -0.630 RESID 9 (R): CA 58.006 58.006 58.235 -0.229 RESID 9 (R): CB 31.310 31.310 30.377 0.933 RESID 9 (R): H 7.815 7.815 7.788 0.027 RESID 10 (E): N 117.158 117.158 118.115 -0.957 RESID 10 (E): C 179.475 179.475 177.351 2.124 RESID 10 (E): CA 55.497 55.497 56.974 -1.477 RESID 10 (E): CB 28.993 28.993 30.777 -1.784 RESID 10 (E): H 7.949 7.949 7.528 0.421 RESID 11 (L): N 119.880 119.880 122.178 -2.298 RESID 11 (L): C 178.096 178.096 177.930 0.166 RESID 11 (L): CA 57.201 57.201 57.767 -0.566 RESID 11 (L): CB 39.918 39.918 41.433 -1.515 RESID 11 (L): H 7.807 7.807 8.100 -0.293 RESID 12 (V): N 117.702 117.702 118.635 -0.933 RESID 12 (V): C 176.377 176.377 177.164 -0.787 RESID 12 (V): CA 67.088 67.088 66.194 0.894 RESID 12 (V): CB 30.968 30.968 32.102 -1.134 RESID 12 (V): H 7.690 7.690 7.727 -0.037 RESID 13 (V): N 116.258 116.258 114.444 1.814 RESID 13 (V): C 178.416 178.416 177.030 1.386 RESID 13 (V): CA 65.912 65.912 65.058 0.854 RESID 13 (V): CB 28.593 28.593 30.296 -1.702 RESID 13 (V): H 8.225 8.225 7.818 0.407 RESID 14 (D): N 120.362 120.362 121.829 -1.467 RESID 14 (D): C 177.040 177.040 177.912 -0.872 RESID 14 (D): CA 57.978 57.978 58.072 -0.094 RESID 14 (D): CB 42.258 42.258 40.449 1.809 RESID 14 (D): H 7.967 7.967 7.499 0.468 RESID 15 (F): N 119.747 119.747 119.772 -0.025 RESID 15 (F): C 177.876 177.876 177.064 0.812 RESID 15 (F): CA 62.475 62.475 61.196 1.279 RESID 15 (F): CB 38.582 38.582 39.099 -0.517 RESID 15 (F): H 8.308 8.308 7.392 0.916 RESID 16 (L): N 116.203 116.203 120.796 -4.593 RESID 16 (L): C 175.618 175.618 178.999 -3.381 RESID 16 (L): CA 57.578 57.578 58.022 -0.444 RESID 16 (L): CB 40.340 40.340 40.798 -0.458 RESID 16 (L): H 8.718 8.718 7.524 1.194 RESID 17 (S): N 113.607 113.607 114.789 -1.182 RESID 17 (S): C 176.980 176.980 177.022 -0.042 RESID 17 (S): CA 62.150 62.150 61.685 0.465 RESID 17 (S): CB 60.854 60.854 62.959 -2.105 RESID 17 (S): H 8.338 8.338 8.307 0.031 RESID 18 (Y): N 124.591 124.591 122.622 1.969 RESID 18 (Y): C 177.996 177.996 178.097 -0.101 RESID 18 (Y): CA 59.279 59.279 60.172 -0.893 RESID 18 (Y): CB 36.345 36.345 37.723 -1.378 RESID 18 (Y): H 8.228 8.228 7.848 0.380 RESID 19 (K): N 119.761 119.761 119.895 -0.134 RESID 19 (K): C 179.841 179.841 178.858 0.983 RESID 19 (K): CA 56.083 56.083 58.759 -2.676 RESID 19 (K): CB 28.650 28.650 31.688 -3.038 RESID 19 (K): H 8.230 8.230 8.034 0.196 RESID 20 (L): N 118.077 118.077 118.827 -0.750 RESID 20 (L): C 179.654 179.654 179.062 0.592 RESID 20 (L): CA 57.978 57.978 57.655 0.323 RESID 20 (L): CB 39.438 39.438 40.963 -1.525 RESID 20 (L): H 8.534 8.534 7.729 0.805 RESID 21 (S): N 117.073 117.073 114.523 2.550 RESID 21 (S): C 178.204 178.204 176.644 1.560 RESID 21 (S): CA 60.375 60.375 61.364 -0.989 RESID 21 (S): CB 61.836 61.836 62.656 -0.820 RESID 21 (S): H 8.239 8.239 7.802 0.437 RESID 22 (Q): N 122.767 122.767 121.384 1.383 RESID 22 (Q): C 176.997 176.997 177.367 -0.370 RESID 22 (Q): CA 57.578 57.578 58.163 -0.584 RESID 22 (Q): CB 27.132 27.132 28.309 -1.177 RESID 22 (Q): H 7.632 7.632 7.564 0.068 RESID 23 (K): N 116.016 116.016 117.325 -1.309 RESID 23 (K): C 175.419 175.419 177.295 -1.876 RESID 23 (K): CA 52.943 52.943 56.469 -3.526 RESID 23 (K): CB 31.048 31.048 33.960 -2.912 RESID 23 (K): H 7.167 7.167 7.730 -0.563 RESID 24 (G): N 105.329 105.329 105.558 -0.229 RESID 24 (G): C 173.680 173.680 174.295 -0.615 RESID 24 (G): CA 44.313 44.313 44.698 -0.385 RESID 24 (G): H 7.504 7.504 7.811 -0.307 RESID 25 (Y): N 119.528 119.528 121.261 -1.733 RESID 25 (Y): C 174.779 174.779 175.241 -0.462 RESID 25 (Y): CA 57.761 57.761 58.694 -0.933 RESID 25 (Y): CB 39.301 39.301 39.951 -0.650 RESID 25 (Y): H 7.817 7.817 8.207 -0.390 RESID 26 (S): N 115.815 115.815 115.748 0.067 RESID 26 (S): C 173.860 173.860 174.918 -1.058 RESID 26 (S): CA 56.083 56.083 55.931 0.152 RESID 26 (S): CB 63.275 63.275 62.987 0.288 RESID 26 (S): H 8.475 8.475 8.391 0.084 RESID 27 (W): N 126.476 126.476 129.374 -2.898 RESID 27 (W): C 174.141 174.141 177.215 -3.074 RESID 27 (W): CA 58.400 58.400 61.123 -2.723 RESID 27 (W): CB 29.210 29.210 29.783 -0.573 RESID 27 (W): H 8.720 8.720 9.269 -0.549 RESID 28 (S): N 114.011 114.011 112.721 1.290 RESID 28 (S): C 172.859 172.859 175.751 -2.892 RESID 28 (S): CA 66.186 66.186 60.619 5.567 RESID 28 (S): CB 61.996 61.996 62.739 -0.743 RESID 28 (S): H 8.034 8.034 8.280 -0.246 RESID 29 (Q): N 120.138 120.138 120.106 0.032 RESID 29 (Q): C 177.250 177.250 177.568 -0.318 RESID 29 (Q): CA 55.170 55.170 58.104 -2.934 RESID 29 (Q): CB 28.339 28.339 28.313 0.026 RESID 29 (Q): H 7.323 7.323 7.443 -0.120 RESID 30 (F): N 113.775 113.775 116.742 -2.967 RESID 30 (F): C 176.814 176.814 177.263 -0.449 RESID 30 (F): CA 56.163 56.163 58.695 -2.532 RESID 30 (F): CB 37.840 37.840 39.115 -1.275 RESID 30 (F): H 6.778 6.778 7.179 -0.401 RESID 31 (S): N 113.941 113.941 113.504 0.437 RESID 31 (S): C 173.487 173.487 174.073 -0.586 RESID 31 (S): CA 57.841 57.841 60.644 -2.803 RESID 31 (S): CB 63.275 63.275 63.152 0.123 RESID 31 (S): H 7.530 7.530 8.165 -0.635 RESID 32 (D): N 122.131 122.131 120.322 1.809 RESID 32 (D): C 175.938 175.938 177.101 -1.163 RESID 32 (D): CA 53.446 53.446 55.286 -1.840 RESID 32 (D): CB 39.701 39.701 40.112 -0.411 RESID 32 (D): H 8.223 8.223 8.360 -0.137 RESID 33 (V): N 118.703 118.703 112.968 5.735 RESID 33 (V): C 176.001 176.001 176.822 -0.821 RESID 33 (V): CA 61.574 61.574 64.905 -3.331 RESID 33 (V): CB 31.310 31.310 31.873 -0.563 RESID 33 (V): H 7.813 7.813 8.517 -0.704 RESID 34 (E): N 123.764 123.764 116.370 7.394 RESID 34 (E): C 176.340 176.340 175.331 1.009 RESID 34 (E): CA 55.523 55.523 56.430 -0.907 RESID 34 (E): CB 28.993 28.993 30.829 -1.836 RESID 34 (E): H 8.295 8.295 7.838 0.457 RESID 35 (E): N 121.359 121.359 118.136 3.223 RESID 35 (E): C 175.838 175.838 176.052 -0.214 RESID 35 (E): CA 56.163 56.163 56.427 -0.264 RESID 35 (E): CB 28.913 28.913 28.873 0.040 RESID 35 (E): H 8.017 8.017 8.499 -0.482 RESID 36 (N): N 119.106 119.106 115.779 3.327 RESID 36 (N): C 174.719 174.719 176.665 -1.946 RESID 36 (N): CA 52.704 52.704 55.026 -2.321 RESID 36 (N): CB 37.680 37.680 38.484 -0.804 RESID 36 (N): H 8.355 8.355 8.421 -0.066 RESID 37 (R): N 121.744 121.744 120.179 1.565 RESID 37 (R): C 176.158 176.158 176.240 -0.082 RESID 37 (R): CA 55.261 55.261 55.919 -0.658 RESID 37 (R): CB 29.290 29.290 30.418 -1.128 RESID 37 (R): H 8.202 8.202 7.866 0.336 RESID 38 (T): N 115.798 115.798 119.001 -3.203 RESID 38 (T): C 174.120 174.120 174.163 -0.043 RESID 38 (T): CA 61.254 61.254 62.446 -1.192 RESID 38 (T): CB 68.686 68.686 69.168 -0.482 RESID 38 (T): H 8.165 8.165 8.634 -0.469 RESID 39 (E): N 123.018 123.018 122.232 0.786 RESID 39 (E): C 175.359 175.359 175.413 -0.054 RESID 39 (E): CA 55.341 55.341 56.037 -0.696 RESID 39 (E): CB 29.050 29.050 30.855 -1.805 RESID 39 (E): H 8.286 8.286 7.787 0.499 RESID 40 (A): N 126.206 126.206 127.979 -1.773 RESID 40 (A): CA 49.587 49.587 51.449 -1.862 RESID 40 (A): CB 16.824 16.824 18.274 -1.450 RESID 40 (A): H 8.266 8.266 8.089 0.177 RESID 42 (E): N 121.227 121.227 120.962 0.265 RESID 42 (E): C 176.857 176.857 175.492 1.365 RESID 42 (E): CA 56.322 56.322 56.650 -0.328 RESID 42 (E): CB 29.233 29.233 31.279 -2.046 RESID 42 (E): H 8.449 8.449 8.605 -0.156 RESID 43 (G): N 110.018 110.018 113.057 -3.039 RESID 43 (G): C 174.180 174.180 174.373 -0.193 RESID 43 (G): CA 44.496 44.496 46.027 -1.531 RESID 43 (G): H 8.404 8.404 8.747 -0.343 RESID 44 (T): N 113.043 113.043 111.528 1.515 RESID 44 (T): C 174.599 174.599 174.312 0.287 RESID 44 (T): CA 61.174 61.174 62.215 -1.041 RESID 44 (T): CB 68.766 68.766 69.149 -0.383 RESID 44 (T): H 7.960 7.960 8.017 -0.057 RESID 45 (E): N 122.967 122.967 121.931 1.036 RESID 45 (E): C 177.119 177.119 175.980 1.139 RESID 45 (E): CA 56.915 56.915 56.568 0.347 RESID 45 (E): CB 28.571 28.571 30.367 -1.796 RESID 45 (E): H 8.520 8.520 8.491 0.029 RESID 46 (S): N 115.037 115.037 117.408 -2.371 RESID 46 (S): C 176.105 176.105 175.620 0.485 RESID 46 (S): CA 58.240 58.240 60.172 -1.932 RESID 46 (S): CB 62.236 62.236 63.576 -1.340 RESID 46 (S): H 8.044 8.044 8.687 -0.643 RESID 47 (E): N 122.848 122.848 120.659 2.189 RESID 47 (E): C 177.319 177.319 176.324 0.995 RESID 47 (E): CA 56.882 56.882 56.644 0.238 RESID 47 (E): CB 27.155 27.155 29.395 -2.240 RESID 47 (E): H 8.455 8.455 8.285 0.170 RESID 48 (M): N 119.852 119.852 117.965 1.887 RESID 48 (M): C 176.280 176.280 175.074 1.206 RESID 48 (M): CA 55.204 55.204 55.814 -0.610 RESID 48 (M): CB 28.993 28.993 31.763 -2.770 RESID 48 (M): H 8.112 8.112 7.711 0.401 RESID 49 (E): N 121.577 121.577 117.261 4.316 RESID 49 (E): C 175.978 175.978 175.433 0.545 RESID 49 (E): CA 55.843 55.843 56.802 -0.959 RESID 49 (E): CB 28.970 28.970 29.127 -0.157 RESID 49 (E): H 8.313 8.313 8.336 -0.023 RESID 50 (T): N 117.663 117.663 115.637 2.026 RESID 50 (T): CA 58.959 58.959 62.308 -3.349 RESID 50 (T): CB 68.606 68.606 69.830 -1.224 RESID 50 (T): H 8.150 8.150 8.013 0.137 RESID 52 (S): N 115.578 115.578 118.281 -2.703 RESID 52 (S): C 174.200 174.200 173.949 0.251 RESID 52 (S): CA 57.818 57.818 58.450 -0.632 RESID 52 (S): CB 62.613 62.613 64.565 -1.952 RESID 52 (S): H 8.273 8.273 8.673 -0.400 RESID 53 (A): N 125.481 125.481 123.177 2.304 RESID 53 (A): C 177.676 177.676 176.312 1.364 RESID 53 (A): CA 51.665 51.665 52.293 -0.628 RESID 53 (A): CB 17.783 17.783 20.080 -2.297 RESID 53 (A): H 8.198 8.198 8.350 -0.152 RESID 54 (I): N 118.586 118.586 120.396 -1.810 RESID 54 (I): C 174.277 174.277 174.673 -0.396 RESID 54 (I): CA 61.494 61.494 62.313 -0.819 RESID 54 (I): CB 37.304 37.304 36.224 1.080 RESID 54 (I): H 7.934 7.934 8.429 -0.495 RESID 55 (N): N 121.388 121.388 121.251 0.137 RESID 55 (N): C 175.159 175.159 174.923 0.236 RESID 55 (N): CA 52.646 52.646 52.664 -0.018 RESID 55 (N): CB 37.783 37.783 41.112 -3.329 RESID 55 (N): H 8.340 8.340 8.513 -0.173 RESID 56 (G): N 108.575 108.575 107.886 0.689 RESID 56 (G): C 173.083 173.083 174.080 -0.997 RESID 56 (G): CA 44.393 44.393 44.863 -0.470 RESID 56 (G): H 8.135 8.135 8.235 -0.100 RESID 57 (N): N 118.964 118.964 118.687 0.277 RESID 57 (N): CA 58.115 58.115 54.874 3.240 RESID 57 (N): CB 37.828 37.828 38.176 -0.348 RESID 57 (N): H 8.023 8.023 8.486 -0.463 RESID 59 (S): N 114.720 114.720 112.229 2.491 RESID 59 (S): C 174.182 174.182 174.615 -0.433 RESID 59 (S): CA 58.217 58.217 58.379 -0.162 RESID 59 (S): CB 62.133 62.133 64.259 -2.126 RESID 59 (S): H 8.196 8.196 8.349 -0.153 RESID 60 (W): N 121.715 121.715 121.254 0.461 RESID 60 (W): C 177.557 177.557 175.886 1.671 RESID 60 (W): CA 56.482 56.482 58.093 -1.611 RESID 60 (W): CB 28.274 28.274 30.280 -2.006 RESID 60 (W): H 7.739 7.739 8.212 -0.473 RESID 61 (H): N 126.423 126.423 116.192 10.231 RESID 61 (H): C 177.557 177.557 175.252 2.305 RESID 61 (H): CA 56.379 56.379 58.510 -2.131 RESID 61 (H): CB 30.032 30.032 30.806 -0.774 RESID 61 (H): H 7.861 7.861 8.358 -0.497 RESID 62 (L): N 122.945 122.945 118.752 4.193 RESID 62 (L): C 176.717 176.717 175.553 1.164 RESID 62 (L): CA 53.982 53.982 55.484 -1.502 RESID 62 (L): CB 40.477 40.477 43.347 -2.870 RESID 62 (L): H 7.807 7.807 8.023 -0.216 RESID 63 (A): N 123.850 123.850 121.908 1.942 RESID 63 (A): C 179.954 179.954 175.397 4.557 RESID 63 (A): CA 51.448 51.448 51.724 -0.276 RESID 63 (A): CB 17.383 17.383 20.596 -3.213 RESID 63 (A): H 8.086 8.086 7.686 0.400 RESID 64 (D): N 118.641 118.641 118.620 0.021 RESID 64 (D): C 175.601 175.601 176.421 -0.820 RESID 64 (D): CA 53.366 53.366 55.032 -1.666 RESID 64 (D): CB 39.941 39.941 41.629 -1.688 RESID 64 (D): H 8.100 8.100 8.346 -0.246 RESID 65 (S): N 116.272 116.272 114.076 2.196 RESID 65 (S): CA 55.443 55.443 56.493 -1.050 RESID 65 (S): CB 62.396 62.396 64.950 -2.554 RESID 65 (S): H 7.990 7.990 7.579 0.411 RESID 67 (A): N 123.345 123.345 122.441 0.904 RESID 67 (A): C 175.914 175.914 177.476 -1.562 RESID 67 (A): CA 51.528 51.528 52.826 -1.298 RESID 67 (A): CB 17.566 17.566 17.499 0.067 RESID 67 (A): H 8.169 8.169 7.875 0.294 RESID 68 (V): N 118.753 118.753 116.138 2.615 RESID 68 (V): CA 61.037 61.037 61.077 -0.040 RESID 68 (V): CB 31.310 31.310 29.658 1.652 RESID 68 (V): H 7.909 7.909 8.324 -0.415 RESID 69 (N): N 121.462 121.462 122.480 -1.018 RESID 69 (N): C 175.399 175.399 174.993 0.406 RESID 69 (N): CA 52.726 52.726 52.573 0.153 RESID 69 (N): CB 37.783 37.783 40.460 -2.677 RESID 69 (N): H 8.369 8.369 8.299 0.071 RESID 70 (G): N 109.223 109.223 107.611 1.612 RESID 70 (G): C 177.057 177.057 173.636 3.421 RESID 70 (G): CA 44.553 44.553 45.046 -0.493 RESID 70 (G): H 8.248 8.248 8.760 -0.512 RESID 71 (A): N 123.297 123.297 124.634 -1.337 RESID 71 (A): C 175.459 175.459 177.136 -1.677 RESID 71 (A): CA 51.767 51.767 52.949 -1.182 RESID 71 (A): CB 17.543 17.543 19.710 -2.167 RESID 71 (A): H 8.065 8.065 8.102 -0.037 RESID 72 (T): N 112.143 112.143 114.985 -2.842 RESID 72 (T): C 174.999 174.999 175.242 -0.243 RESID 72 (T): CA 61.094 61.094 60.998 0.096 RESID 72 (T): CB 68.766 68.766 70.897 -2.131 RESID 72 (T): H 8.024 8.024 8.207 -0.183 RESID 73 (G): N 110.366 110.366 108.664 1.702 RESID 73 (G): C 177.297 177.297 175.713 1.584 RESID 73 (G): CA 44.473 44.473 44.436 0.037 RESID 73 (G): H 8.227 8.227 8.649 -0.422 RESID 74 (H): N 117.513 117.513 117.186 0.327 RESID 74 (H): C 177.414 177.414 177.367 0.047 RESID 74 (H): CA 58.006 58.006 58.204 -0.198 RESID 74 (H): CB 27.155 27.155 29.447 -2.292 RESID 74 (H): H 7.853 7.853 8.105 -0.252 RESID 75 (S): N 116.418 116.418 116.681 -0.263 RESID 75 (S): C 175.832 175.832 176.325 -0.493 RESID 75 (S): CA 60.514 60.514 60.438 0.076 RESID 75 (S): CB 62.156 62.156 62.410 -0.254 RESID 75 (S): H 8.169 8.169 7.892 0.277 RESID 76 (S): N 117.428 117.428 115.716 1.712 RESID 76 (S): C 176.360 176.360 175.057 1.303 RESID 76 (S): CA 60.398 60.398 59.721 0.677 RESID 76 (S): CB 61.676 61.676 63.096 -1.420 RESID 76 (S): H 8.253 8.253 7.595 0.658 RESID 77 (S): N 116.656 116.656 114.445 2.211 RESID 77 (S): C 174.420 174.420 174.328 0.092 RESID 77 (S): CA 58.160 58.160 57.897 0.263 RESID 77 (S): CB 62.156 62.156 63.825 -1.669 RESID 77 (S): H 8.240 8.240 7.702 0.538 RESID 78 (L): N 123.323 123.323 123.118 0.205 RESID 78 (L): C 176.960 176.960 176.836 0.124 RESID 78 (L): CA 54.484 54.484 56.121 -1.637 RESID 78 (L): CB 40.877 40.877 42.724 -1.847 RESID 78 (L): H 8.125 8.125 7.575 0.550 RESID 79 (D): N 120.229 120.229 117.907 2.322 RESID 79 (D): C 175.698 175.698 175.010 0.688 RESID 79 (D): CA 53.685 53.685 55.375 -1.690 RESID 79 (D): CB 40.260 40.260 41.584 -1.324 RESID 79 (D): H 8.080 8.080 8.417 -0.337 RESID 80 (A): N 124.162 124.162 122.834 1.328 RESID 80 (A): C 174.240 174.240 177.150 -2.910 RESID 80 (A): CA 51.745 51.745 51.728 0.017 RESID 80 (A): CB 17.783 17.783 20.765 -2.982 RESID 80 (A): H 8.021 8.021 8.316 -0.295 RESID 81 (R): N 119.064 119.064 120.312 -1.248 RESID 81 (R): C 175.961 175.961 176.882 -0.921 RESID 81 (R): CA 60.398 60.398 56.162 4.236 RESID 81 (R): CB 31.390 31.390 30.413 0.977 RESID 81 (R): H 7.988 7.988 8.389 -0.401 RESID 82 (E): N 121.381 121.381 120.030 1.351 RESID 82 (E): C 175.858 175.858 176.741 -0.883 RESID 82 (E): CA 55.843 55.843 57.544 -1.701 RESID 82 (E): CB 28.993 28.993 29.735 -0.742 RESID 82 (E): H 8.269 8.269 8.531 -0.262 RESID 83 (V): N 122.576 122.576 118.797 3.779 RESID 83 (V): C 176.340 176.340 174.674 1.666 RESID 83 (V): CA 61.197 61.197 62.952 -1.755 RESID 83 (V): CB 29.392 29.392 30.210 -0.819 RESID 83 (V): H 8.664 8.664 7.867 0.797 RESID 84 (I): N 125.510 125.510 121.962 3.548 RESID 84 (I): CA 57.738 57.738 59.237 -1.499 RESID 84 (I): CB 37.121 37.121 38.221 -1.100 RESID 84 (I): H 8.282 8.282 7.919 0.363 RESID 86 (M): N 121.740 121.740 117.201 4.539 RESID 86 (M): C 174.882 174.882 175.540 -0.658 RESID 86 (M): CA 55.580 55.580 55.417 0.163 RESID 86 (M): CB 28.890 28.890 32.490 -3.600 RESID 86 (M): H 8.264 8.264 8.076 0.188 RESID 87 (A): N 124.732 124.732 123.832 0.900 RESID 87 (A): C 175.941 175.941 176.019 -0.078 RESID 87 (A): CA 49.850 49.850 52.735 -2.885 RESID 87 (A): CB 17.566 17.566 19.924 -2.358 RESID 87 (A): H 8.079 8.079 7.986 0.093 RESID 88 (A): N 121.664 121.664 119.676 1.988 RESID 88 (A): C 177.523 177.523 177.869 -0.346 RESID 88 (A): CA 56.151 56.151 52.693 3.458 RESID 88 (A): CB 17.463 17.463 19.188 -1.725 RESID 88 (A): H 7.951 7.951 7.731 0.220 RESID 89 (V): N 119.415 119.415 119.822 -0.407 RESID 89 (V): C 176.857 176.857 175.203 1.654 RESID 89 (V): CA 61.836 61.836 64.314 -2.478 RESID 89 (V): CB 31.071 31.071 29.814 1.257 RESID 89 (V): H 8.161 8.161 8.496 -0.335 RESID 90 (K): N 121.221 121.221 119.735 1.486 RESID 90 (K): C 175.559 175.559 177.426 -1.867 RESID 90 (K): CA 56.083 56.083 57.523 -1.440 RESID 90 (K): CB 28.913 28.913 34.289 -5.376 RESID 90 (K): H 8.529 8.529 8.146 0.383 RESID 91 (Q): N 115.879 115.879 119.973 -4.094 RESID 91 (Q): C 176.950 176.950 177.331 -0.381 RESID 91 (Q): CA 57.921 57.921 58.728 -0.807 RESID 91 (Q): CB 27.235 27.235 28.546 -1.311 RESID 91 (Q): H 7.973 7.973 8.546 -0.573 RESID 92 (A): N 119.538 119.538 122.663 -3.125 RESID 92 (A): C 179.537 179.537 179.769 -0.232 RESID 92 (A): CA 54.245 54.245 54.723 -0.478 RESID 92 (A): CB 16.767 16.767 18.623 -1.857 RESID 92 (A): H 7.661 7.661 7.821 -0.160 RESID 93 (L): N 120.236 120.236 118.516 1.720 RESID 93 (L): C 179.075 179.075 178.956 0.119 RESID 93 (L): CA 57.787 57.787 57.900 -0.113 RESID 93 (L): CB 40.557 40.557 41.817 -1.260 RESID 93 (L): H 8.544 8.544 8.108 0.436 RESID 94 (R): N 118.361 118.361 120.464 -2.103 RESID 94 (R): C 178.396 178.396 178.388 0.008 RESID 94 (R): CA 59.736 59.736 59.790 -0.054 RESID 94 (R): CB 28.091 28.091 30.077 -1.986 RESID 94 (R): H 8.057 8.057 7.851 0.206 RESID 95 (E): N 115.851 115.851 118.826 -2.975 RESID 95 (E): C 179.794 179.794 178.848 0.946 RESID 95 (E): CA 58.217 58.217 59.184 -0.967 RESID 95 (E): CB 28.091 28.091 29.352 -1.260 RESID 95 (E): H 7.737 7.737 8.367 -0.630 RESID 96 (A): N 122.958 122.958 122.040 0.918 RESID 96 (A): C 181.313 181.313 179.770 1.543 RESID 96 (A): CA 54.302 54.302 54.746 -0.444 RESID 96 (A): CB 17.703 17.703 18.747 -1.044 RESID 96 (A): H 8.824 8.824 7.887 0.937 RESID 97 (G): N 108.363 108.363 106.654 1.709 RESID 97 (G): C 178.177 178.177 175.909 2.268 RESID 97 (G): CA 45.991 45.991 46.997 -1.006 RESID 97 (G): H 9.088 9.088 8.656 0.432 RESID 98 (D): N 122.197 122.197 121.917 0.280 RESID 98 (D): C 178.715 178.715 178.164 0.551 RESID 98 (D): CA 57.019 57.019 57.629 -0.610 RESID 98 (D): CB 38.479 38.479 41.096 -2.617 RESID 98 (D): H 8.102 8.102 8.143 -0.041 RESID 99 (E): N 120.103 120.103 119.518 0.585 RESID 99 (E): C 179.513 179.513 179.226 0.287 RESID 99 (E): CA 53.752 53.752 59.292 -5.540 RESID 99 (E): CB 28.491 28.491 29.646 -1.155 RESID 99 (E): H 8.115 8.115 7.840 0.275 RESID 100 (F): N 120.218 120.218 118.976 1.242 RESID 100 (F): C 178.618 178.618 178.041 0.577 RESID 100 (F): CA 57.460 57.460 61.450 -3.990 RESID 100 (F): CB 40.336 40.336 39.335 1.001 RESID 100 (F): H 8.535 8.535 7.937 0.598 RESID 101 (E): N 117.531 117.531 121.227 -3.696 RESID 101 (E): C 177.339 177.339 178.735 -1.396 RESID 101 (E): CA 57.601 57.601 59.510 -1.909 RESID 101 (E): CB 28.593 28.593 29.213 -0.620 RESID 101 (E): H 8.032 8.032 8.359 -0.327 RESID 102 (L): N 116.641 116.641 118.454 -1.813 RESID 102 (L): CA 56.588 56.588 57.703 -1.115 RESID 102 (L): CB 40.773 40.773 41.775 -1.002 RESID 102 (L): H 7.369 7.369 8.267 -0.898 RESID 103 (R): N 115.854 115.854 117.523 -1.669 RESID 103 (R): C 177.605 177.605 178.903 -1.298 RESID 103 (R): CA 58.987 58.987 58.035 0.952 RESID 103 (R): CB 31.150 31.150 30.445 0.705 RESID 103 (R): H 7.472 7.472 7.678 -0.206 RESID 104 (Y): N 119.078 119.078 121.891 -2.813 RESID 104 (Y): C 174.962 174.962 176.955 -1.993 RESID 104 (Y): CA 60.841 60.841 59.977 0.864 RESID 104 (Y): CB 36.628 36.628 38.697 -2.069 RESID 104 (Y): H 7.904 7.904 8.534 -0.630 RESID 105 (R): N 119.378 119.378 119.555 -0.177 RESID 105 (R): C 178.395 178.395 178.010 0.385 RESID 105 (R): CA 57.921 57.921 58.992 -1.071 RESID 105 (R): CB 27.794 27.794 29.391 -1.597 RESID 105 (R): H 7.195 7.195 7.966 -0.771 RESID 106 (R): N 118.875 118.875 118.594 0.281 RESID 106 (R): C 177.257 177.257 177.043 0.214 RESID 106 (R): CA 56.915 56.915 56.736 0.179 RESID 106 (R): CB 27.554 27.554 30.292 -2.738 RESID 106 (R): H 8.452 8.452 7.428 1.024 RESID 107 (A): N 121.864 121.864 119.110 2.754 RESID 107 (A): C 175.701 175.701 176.690 -0.989 RESID 107 (A): CA 54.644 54.644 53.315 1.329 RESID 107 (A): CB 17.063 17.063 16.979 0.084 RESID 107 (A): H 7.839 7.839 7.900 -0.061 RESID 108 (F): N 121.984 121.984 115.605 6.379 RESID 108 (F): C 174.982 174.982 175.701 -0.719 RESID 108 (F): CA 57.042 57.042 56.931 0.111 RESID 108 (F): CB 39.838 39.838 40.154 -0.316 RESID 108 (F): H 8.392 8.392 8.087 0.305 RESID 109 (S): N 114.585 114.585 117.400 -2.815 RESID 109 (S): C 175.421 175.421 175.626 -0.205 RESID 109 (S): CA 55.044 55.044 57.929 -2.885 RESID 109 (S): CB 63.241 63.241 64.549 -1.308 RESID 109 (S): H 7.810 7.810 7.657 0.153 RESID 110 (D): N 119.725 119.725 120.263 -0.538 RESID 110 (D): C 178.196 178.196 177.699 0.497 RESID 110 (D): CA 55.980 55.980 55.800 0.180 RESID 110 (D): CB 37.840 37.840 40.372 -2.532 RESID 110 (D): H 8.380 8.380 8.793 -0.413 RESID 111 (L): N 120.827 120.827 121.036 -0.209 RESID 111 (L): C 178.804 178.804 178.125 0.679 RESID 111 (L): CA 57.099 57.099 58.295 -1.196 RESID 111 (L): CB 40.797 40.797 42.342 -1.545 RESID 111 (L): H 7.783 7.783 7.875 -0.092 RESID 112 (T): N 109.101 109.101 114.453 -5.352 RESID 112 (T): C 177.157 177.157 175.839 1.318 RESID 112 (T): CA 64.690 64.690 67.280 -2.590 RESID 112 (T): CB 67.407 67.407 68.380 -0.973 RESID 112 (T): H 8.331 8.331 7.840 0.491 RESID 113 (S): N 115.811 115.811 115.734 0.077 RESID 113 (S): C 175.319 175.319 175.354 -0.035 RESID 113 (S): CA 59.736 59.736 59.357 0.379 RESID 113 (S): CB 62.213 62.213 62.933 -0.720 RESID 113 (S): H 7.645 7.645 7.589 0.056 RESID 114 (Q): N 118.421 118.421 121.194 -2.773 RESID 114 (Q): C 175.978 175.978 176.918 -0.940 RESID 114 (Q): CA 56.459 56.459 58.021 -1.562 RESID 114 (Q): CB 28.011 28.011 29.292 -1.281 RESID 114 (Q): H 7.614 7.614 7.808 -0.194 RESID 115 (L): N 118.236 118.236 116.440 1.796 RESID 115 (L): C 176.198 176.198 176.836 -0.638 RESID 115 (L): CA 54.804 54.804 55.016 -0.212 RESID 115 (L): CB 42.555 42.555 43.632 -1.077 RESID 115 (L): H 7.383 7.383 8.142 -0.759 RESID 116 (H): N 119.694 119.694 116.862 2.832 RESID 116 (H): C 174.122 174.122 175.000 -0.878 RESID 116 (H): CA 56.379 56.379 55.567 0.812 RESID 116 (H): CB 28.251 28.251 27.481 0.770 RESID 116 (H): H 8.158 8.158 7.551 0.607 RESID 117 (I): N 122.347 122.347 119.789 2.558 RESID 117 (I): C 176.377 176.377 175.603 0.774 RESID 117 (I): CA 60.717 60.717 62.394 -1.677 RESID 117 (I): CB 37.224 37.224 35.325 1.899 RESID 117 (I): H 8.658 8.658 8.638 0.020 RESID 118 (T): N 115.798 115.798 116.417 -0.619 RESID 118 (T): CA 57.921 57.921 62.729 -4.808 RESID 118 (T): CB 63.434 63.434 67.513 -4.079 RESID 118 (T): H 8.227 8.227 8.267 -0.040 RESID 120 (G): N 109.574 109.574 107.299 2.275 RESID 120 (G): C 180.495 180.495 173.940 6.555 RESID 120 (G): CA 44.393 44.393 45.668 -1.275 RESID 120 (G): H 8.429 8.429 7.709 0.720 RESID 121 (T): N 113.419 113.419 116.230 -2.811 RESID 121 (T): C 178.096 178.096 175.384 2.712 RESID 121 (T): CA 62.041 62.041 64.902 -2.861 RESID 121 (T): CB 63.994 63.994 68.888 -4.894 RESID 121 (T): H 7.774 7.774 8.072 -0.298 RESID 122 (A): N 121.876 121.876 122.784 -0.908 RESID 122 (A): C 177.397 177.397 178.684 -1.287 RESID 122 (A): CA 52.624 52.624 53.188 -0.564 RESID 122 (A): CB 18.525 18.525 19.337 -0.812 RESID 122 (A): H 7.944 7.944 7.495 0.449 RESID 123 (Y): N 120.931 120.931 117.299 3.632 RESID 123 (Y): C 176.060 176.060 177.423 -1.363 RESID 123 (Y): CA 60.055 60.055 60.599 -0.544 RESID 123 (Y): CB 36.482 36.482 37.516 -1.034 RESID 123 (Y): H 8.748 8.748 8.841 -0.093 RESID 124 (Q): N 115.002 115.002 118.796 -3.794 RESID 124 (Q): C 178.098 178.098 178.255 -0.157 RESID 124 (Q): CA 58.640 58.640 59.014 -0.374 RESID 124 (Q): CB 26.516 26.516 27.782 -1.266 RESID 124 (Q): H 8.454 8.454 7.763 0.691 RESID 125 (S): N 114.135 114.135 114.093 0.042 RESID 125 (S): C 179.557 179.557 175.739 3.818 RESID 125 (S): CA 61.357 61.357 60.310 1.047 RESID 125 (S): CB 61.357 61.357 63.153 -1.796 RESID 125 (S): H 7.283 7.283 7.679 -0.396 RESID 126 (F): N 113.327 113.327 122.669 -9.342 RESID 126 (F): C 174.879 174.879 176.536 -1.657 RESID 126 (F): CA 61.117 61.117 59.856 1.261 RESID 126 (F): CB 37.703 37.703 38.246 -0.543 RESID 126 (F): H 6.606 6.606 7.571 -0.965 RESID 127 (E): N 119.398 119.398 118.471 0.927 RESID 127 (E): C 176.857 176.857 178.467 -1.610 RESID 127 (E): CA 58.058 58.058 59.425 -1.367 RESID 127 (E): CB 28.890 28.890 29.202 -0.312 RESID 127 (E): H 8.546 8.546 7.979 0.567 RESID 128 (Q): N 114.754 114.754 118.434 -3.680 RESID 128 (Q): C 178.356 178.356 178.531 -0.175 RESID 128 (Q): CA 58.080 58.080 58.486 -0.406 RESID 128 (Q): CB 26.995 26.995 28.693 -1.698 RESID 128 (Q): H 7.525 7.525 7.486 0.039 RESID 129 (V): N 118.194 118.194 116.744 1.450 RESID 129 (V): C 177.756 177.756 177.868 -0.112 RESID 129 (V): CA 65.090 65.090 66.015 -0.925 RESID 129 (V): CB 30.249 30.249 31.335 -1.086 RESID 129 (V): H 7.036 7.036 7.583 -0.547 RESID 130 (V): N 119.459 119.459 120.442 -0.983 RESID 130 (V): C 177.714 177.714 177.743 -0.029 RESID 130 (V): CA 65.409 65.409 65.401 0.008 RESID 130 (V): CB 29.472 29.472 30.065 -0.593 RESID 130 (V): H 7.831 7.831 7.218 0.613 RESID 131 (N): N 117.212 117.212 117.550 -0.338 RESID 131 (N): C 178.775 178.775 177.143 1.632 RESID 131 (N): CA 54.644 54.644 55.996 -1.352 RESID 131 (N): CB 36.265 36.265 38.246 -1.981 RESID 131 (N): H 8.374 8.374 8.132 0.242 RESID 132 (E): N 118.393 118.393 120.286 -1.893 RESID 132 (E): C 179.097 179.097 178.546 0.551 RESID 132 (E): CA 57.978 57.978 59.115 -1.137 RESID 132 (E): CB 27.372 27.372 29.394 -2.022 RESID 132 (E): H 7.226 7.226 8.048 -0.822 RESID 133 (L): N 120.835 120.835 116.052 4.783 RESID 133 (L): C 178.016 178.016 177.638 0.378 RESID 133 (L): CA 56.802 56.802 56.851 -0.049 RESID 133 (L): CB 39.781 39.781 42.218 -2.437 RESID 133 (L): H 7.467 7.467 7.257 0.210 RESID 134 (F): N 112.847 112.847 119.478 -6.631 RESID 134 (F): C 176.258 176.258 176.591 -0.333 RESID 134 (F): CA 56.539 56.539 56.215 0.325 RESID 134 (F): CB 37.863 37.863 39.669 -1.806 RESID 134 (F): H 6.926 6.926 8.085 -1.159 RESID 135 (R): N 123.664 123.664 119.390 4.274 RESID 135 (R): C 176.957 176.957 176.565 0.392 RESID 135 (R): CA 58.937 58.937 58.651 0.286 RESID 135 (R): CB 28.011 28.011 30.009 -1.998 RESID 135 (R): H 7.144 7.144 7.703 -0.559 RESID 136 (D): N 116.448 116.448 114.164 2.284 RESID 136 (D): C 175.339 175.339 176.152 -0.813 RESID 136 (D): CA 53.343 53.343 53.233 0.110 RESID 136 (D): CB 39.598 39.598 42.037 -2.439 RESID 136 (D): H 8.607 8.607 7.848 0.759 RESID 137 (G): N 108.506 108.506 108.724 -0.218 RESID 137 (G): C 172.324 172.324 173.476 -1.152 RESID 137 (G): CA 42.795 42.795 45.313 -2.518 RESID 137 (G): H 7.468 7.468 7.302 0.166 RESID 138 (V): N 120.519 120.519 123.551 -3.032 RESID 138 (V): C 174.160 174.160 173.492 0.668 RESID 138 (V): CA 61.893 61.893 61.514 0.379 RESID 138 (V): CB 30.808 30.808 31.071 -0.263 RESID 138 (V): H 8.181 8.181 7.536 0.645 RESID 139 (N): N 115.573 115.573 124.206 -8.633 RESID 139 (N): C 174.959 174.959 175.943 -0.984 RESID 139 (N): CA 51.025 51.025 53.217 -2.192 RESID 139 (N): CB 38.639 38.639 39.015 -0.376 RESID 139 (N): H 6.261 6.261 8.118 -1.857 RESID 140 (W): N 118.231 118.231 126.143 -7.912 RESID 140 (W): C 177.976 177.976 178.127 -0.151 RESID 140 (W): CA 60.135 60.135 58.996 1.139 RESID 140 (W): CB 29.609 29.609 28.242 1.367 RESID 140 (W): H 8.413 8.413 8.497 -0.084 RESID 141 (G): N 106.238 106.238 106.933 -0.695 RESID 141 (G): C 177.297 177.297 176.372 0.925 RESID 141 (G): CA 46.471 46.471 46.315 0.156 RESID 141 (G): H 8.494 8.494 8.396 0.098 RESID 142 (R): N 121.156 121.156 122.104 -0.948 RESID 142 (R): C 177.457 177.457 178.349 -0.892 RESID 142 (R): CA 57.498 57.498 58.699 -1.201 RESID 142 (R): CB 29.609 29.609 30.047 -0.438 RESID 142 (R): H 8.104 8.104 7.815 0.289 RESID 143 (I): N 120.888 120.888 120.090 0.798 RESID 143 (I): C 177.756 177.756 177.105 0.651 RESID 143 (I): CA 65.889 65.889 64.401 1.488 RESID 143 (I): CB 35.603 35.603 36.813 -1.210 RESID 143 (I): H 7.696 7.696 8.559 -0.863 RESID 144 (V): N 120.958 120.958 118.687 2.271 RESID 144 (V): C 177.557 177.557 177.864 -0.307 RESID 144 (V): CA 67.088 67.088 66.169 0.919 RESID 144 (V): CB 30.089 30.089 30.855 -0.766 RESID 144 (V): H 8.229 8.229 7.448 0.781 RESID 145 (A): N 121.229 121.229 122.999 -1.770 RESID 145 (A): C 177.999 177.999 179.524 -1.525 RESID 145 (A): CA 54.062 54.062 54.499 -0.437 RESID 145 (A): CB 16.983 16.983 18.420 -1.437 RESID 145 (A): H 7.579 7.579 7.312 0.267 RESID 146 (F): N 119.338 119.338 120.069 -0.731 RESID 146 (F): C 179.432 179.432 176.560 2.872 RESID 146 (F): CA 61.169 61.169 60.161 1.008 RESID 146 (F): CB 37.863 37.863 39.022 -1.159 RESID 146 (F): H 7.985 7.985 8.184 -0.199 RESID 147 (F): N 119.900 119.900 116.297 3.603 RESID 147 (F): C 177.399 177.399 177.173 0.226 RESID 147 (F): CA 59.119 59.119 58.563 0.556 RESID 147 (F): CB 39.438 39.438 36.997 2.441 RESID 147 (F): H 7.824 7.824 7.192 0.632 RESID 148 (S): N 114.725 114.725 114.733 -0.008 RESID 148 (S): C 177.357 177.357 176.162 1.195 RESID 148 (S): CA 63.115 63.115 60.980 2.135 RESID 148 (S): CB 61.893 61.893 62.486 -0.593 RESID 148 (S): H 8.423 8.423 7.160 1.263 RESID 149 (F): N 124.361 124.361 123.039 1.322 RESID 149 (F): C 176.338 176.338 177.223 -0.885 RESID 149 (F): CA 59.336 59.336 61.269 -1.933 RESID 149 (F): CB 37.281 37.281 39.077 -1.796 RESID 149 (F): H 9.097 9.097 7.870 1.227 RESID 150 (G): N 105.935 105.935 103.450 2.485 RESID 150 (G): C 176.398 176.398 175.071 1.327 RESID 150 (G): CA 47.030 47.030 45.173 1.857 RESID 150 (G): H 7.937 7.937 7.833 0.104 RESID 151 (G): N 107.449 107.449 109.079 -1.630 RESID 151 (G): C 174.300 174.300 175.322 -1.022 RESID 151 (G): CA 46.950 46.950 45.657 1.293 RESID 151 (G): H 8.803 8.803 8.053 0.750 RESID 152 (A): N 124.384 124.384 126.698 -2.314 RESID 152 (A): C 177.636 177.636 179.236 -1.600 RESID 152 (A): CA 54.142 54.142 54.408 -0.266 RESID 152 (A): CB 17.063 17.063 18.586 -1.523 RESID 152 (A): H 8.232 8.232 8.054 0.178 RESID 153 (L): N 118.871 118.871 117.909 0.962 RESID 153 (L): C 179.937 179.937 177.827 2.110 RESID 153 (L): CA 56.588 56.588 57.407 -0.819 RESID 153 (L): CB 40.660 40.660 41.232 -0.572 RESID 153 (L): H 8.159 8.159 7.504 0.655 RESID 154 (C): N 118.554 118.554 117.056 1.498 RESID 154 (C): C 177.332 177.332 176.187 1.145 RESID 154 (C): CA 60.296 60.296 61.623 -1.327 RESID 154 (C): CB 25.237 25.237 26.690 -1.453 RESID 154 (C): H 8.049 8.049 7.736 0.313 RESID 155 (V): N 118.474 118.474 120.480 -2.006 RESID 155 (V): C 175.723 175.723 177.579 -1.856 RESID 155 (V): CA 66.129 66.129 65.799 0.330 RESID 155 (V): CB 30.728 30.728 31.170 -0.442 RESID 155 (V): H 8.016 8.016 7.520 0.496 RESID 156 (E): N 119.114 119.114 119.319 -0.205 RESID 156 (E): C 178.036 178.036 178.830 -0.794 RESID 156 (E): CA 61.278 61.278 58.736 2.542 RESID 156 (E): CB 27.452 27.452 30.166 -2.714 RESID 156 (E): H 8.025 8.025 7.744 0.281 RESID 157 (S): N 113.391 113.391 116.088 -2.697 RESID 157 (S): C 175.299 175.299 176.740 -1.441 RESID 157 (S): CA 62.373 62.373 62.205 0.168 RESID 157 (S): CB 60.854 60.854 63.164 -2.310 RESID 157 (S): H 7.629 7.629 8.342 -0.713 RESID 158 (V): N 120.493 120.493 115.738 4.755 RESID 158 (V): C 173.977 173.977 176.774 -2.797 RESID 158 (V): CA 65.729 65.729 65.553 0.176 RESID 158 (V): CB 29.609 29.609 30.508 -0.899 RESID 158 (V): H 7.374 7.374 7.790 -0.416 RESID 159 (D): N 123.215 123.215 118.202 5.013 RESID 159 (D): C 177.696 177.696 177.671 0.025 RESID 159 (D): CA 56.619 56.619 55.806 0.813 RESID 159 (D): CB 39.918 39.918 41.078 -1.160 RESID 159 (D): H 8.309 8.309 7.680 0.629 RESID 160 (K): N 115.648 115.648 117.702 -2.054 RESID 160 (K): C 174.839 174.839 176.986 -2.147 RESID 160 (K): CA 55.101 55.101 57.838 -2.737 RESID 160 (K): CB 30.488 30.488 33.777 -3.289 RESID 160 (K): H 7.541 7.541 7.595 -0.054 RESID 161 (E): N 113.911 113.911 116.035 -2.124 RESID 161 (E): C 175.781 175.781 176.290 -0.509 RESID 161 (E): CA 56.779 56.779 57.104 -0.325 RESID 161 (E): CB 25.054 25.054 32.470 -7.416 RESID 161 (E): H 7.842 7.842 8.206 -0.364 RESID 162 (M): N 118.882 118.882 114.159 4.723 RESID 162 (M): C 176.597 176.597 174.567 2.030 RESID 162 (M): CA 52.646 52.646 56.899 -4.253 RESID 162 (M): CB 30.488 30.488 34.585 -4.097 RESID 162 (M): H 8.420 8.420 8.074 0.346 RESID 163 (Q): N 119.366 119.366 116.508 2.858 RESID 163 (Q): C 177.397 177.397 174.938 2.459 RESID 163 (Q): CA 59.176 59.176 55.688 3.488 RESID 163 (Q): CB 26.093 26.093 26.945 -0.852 RESID 163 (Q): H 8.615 8.615 8.052 0.563 RESID 164 (V): N 116.957 116.957 120.793 -3.836 RESID 164 (V): C 175.459 175.459 175.861 -0.402 RESID 164 (V): CA 62.852 62.852 64.517 -1.665 RESID 164 (V): CB 30.089 30.089 31.750 -1.661 RESID 164 (V): H 7.938 7.938 8.342 -0.404 RESID 165 (L): N 117.124 117.124 118.034 -0.910 RESID 165 (L): C 177.714 177.714 178.311 -0.597 RESID 165 (L): CA 55.683 55.683 57.058 -1.375 RESID 165 (L): CB 39.678 39.678 41.432 -1.754 RESID 165 (L): H 7.741 7.741 7.955 -0.214 RESID 166 (V): N 119.434 119.434 120.376 -0.942 RESID 166 (V): C 176.817 176.817 177.551 -0.734 RESID 166 (V): CA 66.848 66.848 66.543 0.305 RESID 166 (V): CB 29.370 29.370 31.486 -2.116 RESID 166 (V): H 7.342 7.342 8.419 -1.077 RESID 167 (S): N 110.775 110.775 114.519 -3.744 RESID 167 (S): C 176.737 176.737 176.377 0.360 RESID 167 (S): CA 60.215 60.215 61.525 -1.310 RESID 167 (S): CB 61.654 61.654 62.784 -1.130 RESID 167 (S): H 8.099 8.099 7.714 0.385 RESID 168 (R): N 122.916 122.916 122.191 0.725 RESID 168 (R): C 175.439 175.439 179.021 -3.582 RESID 168 (R): CA 60.615 60.615 59.153 1.462 RESID 168 (R): CB 28.011 28.011 30.085 -2.074 RESID 168 (R): H 6.596 6.596 7.439 -0.843 RESID 169 (I): N 118.335 118.335 120.422 -2.087 RESID 169 (I): C 177.779 177.779 177.640 0.139 RESID 169 (I): CA 64.131 64.131 65.665 -1.534 RESID 169 (I): CB 36.961 36.961 37.952 -0.991 RESID 169 (I): H 7.928 7.928 8.682 -0.754 RESID 170 (A): N 119.271 119.271 122.537 -3.266 RESID 170 (A): C 179.195 179.195 179.286 -0.091 RESID 170 (A): CA 53.902 53.902 55.297 -1.395 RESID 170 (A): CB 16.824 16.824 18.241 -1.417 RESID 170 (A): H 7.672 7.672 8.456 -0.784 RESID 171 (A): N 120.393 120.393 120.940 -0.547 RESID 171 (A): C 180.833 180.833 179.299 1.534 RESID 171 (A): CA 54.142 54.142 54.614 -0.472 RESID 171 (A): CB 16.504 16.504 18.191 -1.687 RESID 171 (A): H 7.258 7.258 8.036 -0.778 RESID 172 (W): N 121.501 121.501 119.837 1.664 RESID 172 (W): C 179.350 179.350 178.886 0.464 RESID 172 (W): CA 57.019 57.019 59.437 -2.417 RESID 172 (W): CB 27.292 27.292 29.748 -2.456 RESID 172 (W): H 8.936 8.936 8.016 0.920 RESID 173 (M): N 117.211 117.211 118.184 -0.973 RESID 173 (M): C 176.158 176.158 178.505 -2.347 RESID 173 (M): CA 60.238 60.238 60.298 -0.060 RESID 173 (M): CB 28.833 28.833 32.711 -3.878 RESID 173 (M): H 8.885 8.885 9.131 -0.246 RESID 174 (A): N 120.901 120.901 120.030 0.871 RESID 174 (A): C 178.875 178.875 179.403 -0.528 RESID 174 (A): CA 54.861 54.861 55.335 -0.474 RESID 174 (A): CB 16.687 16.687 17.988 -1.301 RESID 174 (A): H 8.206 8.206 8.213 -0.007 RESID 175 (T): N 116.591 116.591 117.095 -0.504 RESID 175 (T): C 174.782 174.782 176.518 -1.736 RESID 175 (T): CA 66.209 66.209 66.924 -0.715 RESID 175 (T): CB 68.046 68.046 68.874 -0.828 RESID 175 (T): H 8.530 8.530 7.558 0.972 RESID 176 (Y): N 123.375 123.375 123.055 0.320 RESID 176 (Y): C 179.255 179.255 177.420 1.835 RESID 176 (Y): CA 62.373 62.373 60.630 1.743 RESID 176 (Y): CB 37.863 37.863 38.480 -0.617 RESID 176 (Y): H 8.822 8.822 8.124 0.698 RESID 177 (L): N 119.511 119.511 119.960 -0.449 RESID 177 (L): C 177.979 177.979 178.801 -0.822 RESID 177 (L): CA 58.457 58.457 58.331 0.126 RESID 177 (L): CB 41.276 41.276 41.297 -0.021 RESID 177 (L): H 8.759 8.759 8.850 -0.091 RESID 178 (N): N 117.233 117.233 116.065 1.168 RESID 178 (N): C 176.021 176.021 177.524 -1.503 RESID 178 (N): CA 55.843 55.843 55.642 0.201 RESID 178 (N): CB 38.103 38.103 38.673 -0.570 RESID 178 (N): H 8.333 8.333 7.882 0.451 RESID 179 (D): N 115.264 115.264 120.393 -5.129 RESID 179 (D): C 177.557 177.557 177.240 0.317 RESID 179 (D): CA 55.900 55.900 56.701 -0.801 RESID 179 (D): CB 39.279 39.279 41.618 -2.339 RESID 179 (D): H 8.451 8.451 8.286 0.165 RESID 180 (H): N 111.728 111.728 112.630 -0.902 RESID 180 (H): C 175.479 175.479 174.732 0.747 RESID 180 (H): CA 55.421 55.421 55.988 -0.567 RESID 180 (H): CB 29.609 29.609 31.467 -1.858 RESID 180 (H): H 8.073 8.073 7.747 0.326 RESID 181 (L): N 116.833 116.833 122.069 -5.236 RESID 181 (L): C 176.160 176.160 177.625 -1.465 RESID 181 (L): CA 55.021 55.021 56.066 -1.046 RESID 181 (L): CB 41.756 41.756 42.280 -0.524 RESID 181 (L): H 7.183 7.183 7.670 -0.487 RESID 182 (E): N 121.364 121.364 121.295 0.069 RESID 182 (E): CA 61.014 61.014 61.599 -0.585 RESID 182 (E): CB 25.956 25.956 27.761 -1.805 RESID 182 (E): H 8.596 8.596 8.123 0.473 RESID 184 (W): N 117.804 117.804 119.765 -1.961 RESID 184 (W): C 179.217 179.217 178.909 0.308 RESID 184 (W): CA 65.672 65.672 60.128 5.544 RESID 184 (W): CB 29.073 29.073 29.751 -0.678 RESID 184 (W): H 7.070 7.070 7.449 -0.379 RESID 185 (I): N 121.825 121.825 119.125 2.700 RESID 185 (I): C 178.655 178.655 178.658 -0.003 RESID 185 (I): CA 65.272 65.272 64.912 0.360 RESID 185 (I): CB 35.945 35.945 38.362 -2.417 RESID 185 (I): H 8.396 8.396 8.367 0.029 RESID 186 (Q): N 116.489 116.489 119.149 -2.660 RESID 186 (Q): C 179.035 179.035 178.853 0.182 RESID 186 (Q): CA 57.818 57.818 59.306 -1.488 RESID 186 (Q): CB 26.813 26.813 28.516 -1.703 RESID 186 (Q): H 8.374 8.374 8.390 -0.016 RESID 187 (E): N 118.764 118.764 121.031 -2.267 RESID 187 (E): C 176.458 176.458 178.593 -2.135 RESID 187 (E): CA 57.019 57.019 58.858 -1.839 RESID 187 (E): CB 28.411 28.411 29.561 -1.149 RESID 187 (E): H 7.515 7.515 8.231 -0.716 RESID 188 (N): N 116.561 116.561 115.086 1.475 RESID 188 (N): C 173.620 173.620 175.887 -2.267 RESID 188 (N): CA 52.863 52.863 54.692 -1.829 RESID 188 (N): CB 36.721 36.721 39.007 -2.286 RESID 188 (N): H 7.092 7.092 7.926 -0.834 RESID 189 (G): N 104.897 104.897 103.649 1.248 RESID 189 (G): C 175.658 175.658 174.005 1.653 RESID 189 (G): CA 44.792 44.792 44.685 0.107 RESID 189 (G): H 7.339 7.339 7.475 -0.136 RESID 190 (G): N 108.292 108.292 107.556 0.736 RESID 190 (G): C 173.021 173.021 173.601 -0.580 RESID 190 (G): CA 43.354 43.354 44.527 -1.173 RESID 190 (G): H 8.462 8.462 7.796 0.666 RESID 191 (W): N 118.031 118.031 122.075 -4.044 RESID 191 (W): C 178.136 178.136 177.531 0.605 RESID 191 (W): CA 59.416 59.416 61.057 -1.641 RESID 191 (W): CB 28.650 28.650 29.555 -0.905 RESID 191 (W): H 8.673 8.673 8.831 -0.158 RESID 192 (D): N 117.298 117.298 116.528 0.770 RESID 192 (D): C 179.058 179.058 178.470 0.588 RESID 192 (D): CA 56.859 56.859 57.990 -1.131 RESID 192 (D): CB 39.279 39.279 40.370 -1.091 RESID 192 (D): H 8.846 8.846 8.716 0.130 RESID 193 (T): N 116.061 116.061 116.589 -0.528 RESID 193 (T): C 174.979 174.979 175.900 -0.921 RESID 193 (T): CA 65.649 65.649 66.241 -0.592 RESID 193 (T): CB 67.327 67.327 68.983 -1.656 RESID 193 (T): H 7.431 7.431 7.622 -0.191 RESID 194 (F): N 121.789 121.789 123.103 -1.314 RESID 194 (F): C 176.418 176.418 176.331 0.087 RESID 194 (F): CA 61.014 61.014 60.479 0.535 RESID 194 (F): CB 36.881 36.881 38.160 -1.279 RESID 194 (F): H 6.527 6.527 8.374 -1.847 RESID 195 (V): N 116.988 116.988 118.162 -1.174 RESID 195 (V): C 178.078 178.078 177.846 0.232 RESID 195 (V): CA 65.752 65.752 64.687 1.065 RESID 195 (V): CB 30.488 30.488 30.553 -0.065 RESID 195 (V): H 7.747 7.747 7.761 -0.014 RESID 196 (E): N 120.171 120.171 120.873 -0.702 RESID 196 (E): C 177.976 177.976 178.931 -0.955 RESID 196 (E): CA 58.320 58.320 59.950 -1.630 RESID 196 (E): CB 28.673 28.673 29.579 -0.906 RESID 196 (E): H 7.497 7.497 7.490 0.007 RESID 197 (L): N 117.210 117.210 117.466 -0.256 RESID 197 (L): C 178.376 178.376 178.767 -0.391 RESID 197 (L): CA 55.900 55.900 57.579 -1.679 RESID 197 (L): CB 42.395 42.395 41.619 0.776 RESID 197 (L): H 7.626 7.626 7.521 0.105 RESID 198 (Y): N 115.681 115.681 120.787 -5.106 RESID 198 (Y): C 176.577 176.577 177.207 -0.630 RESID 198 (Y): CA 58.377 58.377 59.547 -1.170 RESID 198 (Y): CB 37.521 37.521 37.836 -0.315 RESID 198 (Y): H 8.081 8.081 7.962 0.119 RESID 199 (G): N 108.201 108.201 105.498 2.703 RESID 199 (G): C 173.640 173.640 174.285 -0.645 RESID 199 (G): CA 44.553 44.553 45.554 -1.001 RESID 199 (G): H 8.032 8.032 8.360 -0.328 RESID 200 (N): N 118.385 118.385 116.570 1.815 RESID 200 (N): C 175.081 175.081 175.134 -0.053 RESID 200 (N): CA 52.784 52.784 53.460 -0.676 RESID 200 (N): CB 37.441 37.441 39.547 -2.106 RESID 200 (N): H 8.300 8.300 7.639 0.661 RESID 201 (N): N 118.772 118.772 116.468 2.304 RESID 201 (N): C 175.239 175.239 173.567 1.672 RESID 201 (N): CA 55.660 55.660 54.233 1.427 RESID 201 (N): CB 37.441 37.441 40.298 -2.857 RESID 201 (N): H 8.351 8.351 8.082 0.269 RESID 202 (A): N 123.312 123.312 119.843 3.469 RESID 202 (A): C 178.056 178.056 176.214 1.842 RESID 202 (A): CA 52.384 52.384 52.384 0.000 RESID 202 (A): CB 17.543 17.543 20.562 -3.019 RESID 202 (A): H 8.096 8.096 7.734 0.362 RESID 203 (A): N 121.596 121.596 120.109 1.487 RESID 203 (A): C 178.056 178.056 176.783 1.273 RESID 203 (A): CA 52.224 52.224 53.442 -1.218 RESID 203 (A): CB 17.303 17.303 17.085 0.218 RESID 203 (A): H 8.048 8.048 8.528 -0.480 RESID 204 (A): N 122.138 122.138 118.657 3.481 RESID 204 (A): C 178.516 178.516 177.165 1.351 RESID 204 (A): CA 52.384 52.384 52.602 -0.218 RESID 204 (A): CB 17.303 17.303 19.714 -2.411 RESID 204 (A): H 7.948 7.948 7.870 0.078 RESID 205 (E): N 118.578 118.578 118.280 0.298 RESID 205 (E): C 177.137 177.137 176.249 0.888 RESID 205 (E): CA 56.699 56.699 56.878 -0.179 RESID 205 (E): CB 28.411 28.411 30.138 -1.727 RESID 205 (E): H 8.204 8.204 8.405 -0.201 RESID 206 (S): N 115.312 115.312 113.012 2.300 RESID 206 (S): C 174.719 174.719 173.630 1.089 RESID 206 (S): CA 58.377 58.377 58.535 -0.158 RESID 206 (S): CB 62.373 62.373 63.291 -0.918 RESID 206 (S): H 8.045 8.045 7.905 0.140 RESID 207 (R): N 121.799 121.799 119.563 2.236 RESID 207 (R): C 175.978 175.978 175.326 0.652 RESID 207 (R): CA 55.740 55.740 56.737 -0.997 RESID 207 (R): CB 28.571 28.571 31.577 -3.006 RESID 207 (R): H 7.999 7.999 8.168 -0.169 RESID 208 (K): N 121.165 121.165 120.212 0.953 RESID 208 (K): C 177.157 177.157 177.032 0.125 RESID 208 (K): CA 56.220 56.220 56.862 -0.642 RESID 208 (K): CB 31.128 31.128 31.554 -0.426 RESID 208 (K): H 8.164 8.164 8.485 -0.321 RESID 209 (G): N 109.505 109.505 107.978 1.527 RESID 209 (G): C 173.900 173.900 174.205 -0.305 RESID 209 (G): CA 44.553 44.553 46.700 -2.147 RESID 209 (G): H 8.342 8.342 8.550 -0.208 RESID 210 (Q): N 119.207 119.207 116.621 2.586 RESID 210 (Q): C 176.877 176.877 176.945 -0.068 RESID 210 (Q): CA 55.101 55.101 55.782 -0.681 RESID 210 (Q): CB 28.011 28.011 28.033 -0.022 RESID 210 (Q): H 8.060 8.060 7.818 0.242 RESID 211 (E): N 121.150 121.150 121.264 -0.114 RESID 211 (E): C 175.741 175.741 177.035 -1.294 RESID 211 (E): CA 56.300 56.300 56.847 -0.548 RESID 211 (E): CB 28.913 28.913 29.734 -0.821 RESID 211 (E): H 8.517 8.517 8.478 0.039 N HA C CA CB H RESID 4 (M): -5.167 ----- 1.399 -1.651 -4.306 -0.627 RESID 5 (S): -0.093 ----- 0.497 -0.487 -1.474 -0.022 RESID 6 (Q): 1.346 ----- 0.529 0.403 0.305 0.088 RESID 7 (S): -0.485 ----- 0.150 -5.394 -1.330 -0.282 RESID 8 (N): 0.741 ----- 0.199 -2.460 -1.191 -0.234 RESID 9 (R): -0.701 ----- -0.630 -0.229 0.933 0.027 RESID 10 (E): -0.957 ----- 2.124 -1.477 -1.784 0.421 RESID 11 (L): -2.298 ----- 0.166 -0.566 -1.515 -0.293 RESID 12 (V): -0.933 ----- -0.787 0.894 -1.134 -0.037 RESID 13 (V): 1.814 ----- 1.386 0.854 -1.702 0.407 RESID 14 (D): -1.467 ----- -0.872 -0.094 1.809 0.468 RESID 15 (F): -0.025 ----- 0.812 1.279 -0.517 0.916 RESID 16 (L): -4.593 ----- -3.381 -0.444 -0.458 1.194 RESID 17 (S): -1.182 ----- -0.042 0.465 -2.105 0.031 RESID 18 (Y): 1.969 ----- -0.101 -0.893 -1.378 0.380 RESID 19 (K): -0.134 ----- 0.983 -2.676 -3.038 0.196 RESID 20 (L): -0.750 ----- 0.592 0.323 -1.525 0.805 RESID 21 (S): 2.550 ----- 1.560 -0.989 -0.820 0.437 RESID 22 (Q): 1.383 ----- -0.370 -0.584 -1.177 0.068 RESID 23 (K): -1.309 ----- -1.876 -3.526 -2.912 -0.563 RESID 24 (G): -0.229 ----- -0.615 -0.385 ----- -0.307 RESID 25 (Y): -1.733 ----- -0.462 -0.933 -0.650 -0.390 RESID 26 (S): 0.067 ----- -1.058 0.152 0.288 0.084 RESID 27 (W): -2.898 ----- -3.074 -2.723 -0.573 -0.549 RESID 28 (S): 1.290 ----- -2.892 5.567 -0.743 -0.246 RESID 29 (Q): 0.032 ----- -0.318 -2.934 0.026 -0.120 RESID 30 (F): -2.967 ----- -0.449 -2.532 -1.275 -0.401 RESID 31 (S): 0.437 ----- -0.586 -2.803 0.123 -0.635 RESID 32 (D): 1.809 ----- -1.163 -1.840 -0.411 -0.137 RESID 33 (V): 5.735 ----- -0.821 -3.331 -0.563 -0.704 RESID 34 (E): 7.394 ----- 1.009 -0.907 -1.836 0.457 RESID 35 (E): 3.223 ----- -0.214 -0.264 0.040 -0.482 RESID 36 (N): 3.327 ----- -1.946 -2.321 -0.804 -0.066 RESID 37 (R): 1.565 ----- -0.082 -0.658 -1.128 0.336 RESID 38 (T): -3.203 ----- -0.043 -1.192 -0.482 -0.469 RESID 39 (E): 0.786 ----- -0.054 -0.696 -1.805 0.499 RESID 40 (A): -1.773 ----- ----- -1.862 -1.450 0.177 RESID 42 (E): 0.265 ----- 1.365 -0.328 -2.046 -0.156 RESID 43 (G): -3.039 ----- -0.193 -1.531 ----- -0.343 RESID 44 (T): 1.515 ----- 0.287 -1.041 -0.383 -0.057 RESID 45 (E): 1.036 ----- 1.139 0.347 -1.796 0.029 RESID 46 (S): -2.371 ----- 0.485 -1.932 -1.340 -0.643 RESID 47 (E): 2.189 ----- 0.995 0.238 -2.240 0.170 RESID 48 (M): 1.887 ----- 1.206 -0.610 -2.770 0.401 RESID 49 (E): 4.316 ----- 0.545 -0.959 -0.157 -0.023 RESID 50 (T): 2.026 ----- ----- -3.349 -1.224 0.137 RESID 52 (S): -2.703 ----- 0.251 -0.632 -1.952 -0.400 RESID 53 (A): 2.304 ----- 1.364 -0.628 -2.297 -0.152 RESID 54 (I): -1.810 ----- -0.396 -0.819 1.080 -0.495 RESID 55 (N): 0.137 ----- 0.236 -0.018 -3.329 -0.173 RESID 56 (G): 0.689 ----- -0.997 -0.470 ----- -0.100 RESID 57 (N): 0.277 ----- ----- 3.240 -0.348 -0.463 RESID 59 (S): 2.491 ----- -0.433 -0.162 -2.126 -0.153 RESID 60 (W): 0.461 ----- 1.671 -1.611 -2.006 -0.473 RESID 61 (H): 10.231 ----- 2.305 -2.131 -0.774 -0.497 RESID 62 (L): 4.193 ----- 1.164 -1.502 -2.870 -0.216 RESID 63 (A): 1.942 ----- 4.557 -0.276 -3.213 0.400 RESID 64 (D): 0.021 ----- -0.820 -1.666 -1.688 -0.246 RESID 65 (S): 2.196 ----- ----- -1.050 -2.554 0.411 RESID 67 (A): 0.904 ----- -1.562 -1.298 0.067 0.294 RESID 68 (V): 2.615 ----- ----- -0.040 1.652 -0.415 RESID 69 (N): -1.018 ----- 0.406 0.153 -2.677 0.071 RESID 70 (G): 1.612 ----- 3.421 -0.493 ----- -0.512 RESID 71 (A): -1.337 ----- -1.677 -1.182 -2.167 -0.037 RESID 72 (T): -2.842 ----- -0.243 0.096 -2.131 -0.183 RESID 73 (G): 1.702 ----- 1.584 0.037 ----- -0.422 RESID 74 (H): 0.327 ----- 0.047 -0.198 -2.292 -0.252 RESID 75 (S): -0.263 ----- -0.493 0.076 -0.254 0.277 RESID 76 (S): 1.712 ----- 1.303 0.677 -1.420 0.658 RESID 77 (S): 2.211 ----- 0.092 0.263 -1.669 0.538 RESID 78 (L): 0.205 ----- 0.124 -1.637 -1.847 0.550 RESID 79 (D): 2.322 ----- 0.688 -1.690 -1.324 -0.337 RESID 80 (A): 1.328 ----- -2.910 0.017 -2.982 -0.295 RESID 81 (R): -1.248 ----- -0.921 4.236 0.977 -0.401 RESID 82 (E): 1.351 ----- -0.883 -1.701 -0.742 -0.262 RESID 83 (V): 3.779 ----- 1.666 -1.755 -0.819 0.797 RESID 84 (I): 3.548 ----- ----- -1.499 -1.100 0.363 RESID 86 (M): 4.539 ----- -0.658 0.163 -3.600 0.188 RESID 87 (A): 0.900 ----- -0.078 -2.885 -2.358 0.093 RESID 88 (A): 1.988 ----- -0.346 3.458 -1.725 0.220 RESID 89 (V): -0.407 ----- 1.654 -2.478 1.257 -0.335 RESID 90 (K): 1.486 ----- -1.867 -1.440 -5.376 0.383 RESID 91 (Q): -4.094 ----- -0.381 -0.807 -1.311 -0.573 RESID 92 (A): -3.125 ----- -0.232 -0.478 -1.857 -0.160 RESID 93 (L): 1.720 ----- 0.119 -0.113 -1.260 0.436 RESID 94 (R): -2.103 ----- 0.008 -0.054 -1.986 0.206 RESID 95 (E): -2.975 ----- 0.946 -0.967 -1.260 -0.630 RESID 96 (A): 0.918 ----- 1.543 -0.444 -1.044 0.937 RESID 97 (G): 1.709 ----- 2.268 -1.006 ----- 0.432 RESID 98 (D): 0.280 ----- 0.551 -0.610 -2.617 -0.041 RESID 99 (E): 0.585 ----- 0.287 -5.540 -1.155 0.275 RESID 100 (F): 1.242 ----- 0.577 -3.990 1.001 0.598 RESID 101 (E): -3.696 ----- -1.396 -1.909 -0.620 -0.327 RESID 102 (L): -1.813 ----- ----- -1.115 -1.002 -0.898 RESID 103 (R): -1.669 ----- -1.298 0.952 0.705 -0.206 RESID 104 (Y): -2.813 ----- -1.993 0.864 -2.069 -0.630 RESID 105 (R): -0.177 ----- 0.385 -1.071 -1.597 -0.771 RESID 106 (R): 0.281 ----- 0.214 0.179 -2.738 1.024 RESID 107 (A): 2.754 ----- -0.989 1.329 0.084 -0.061 RESID 108 (F): 6.379 ----- -0.719 0.111 -0.316 0.305 RESID 109 (S): -2.815 ----- -0.205 -2.885 -1.308 0.153 RESID 110 (D): -0.538 ----- 0.497 0.180 -2.532 -0.413 RESID 111 (L): -0.209 ----- 0.679 -1.196 -1.545 -0.092 RESID 112 (T): -5.352 ----- 1.318 -2.590 -0.973 0.491 RESID 113 (S): 0.077 ----- -0.035 0.379 -0.720 0.056 RESID 114 (Q): -2.773 ----- -0.940 -1.562 -1.281 -0.194 RESID 115 (L): 1.796 ----- -0.638 -0.212 -1.077 -0.759 RESID 116 (H): 2.832 ----- -0.878 0.812 0.770 0.607 RESID 117 (I): 2.558 ----- 0.774 -1.677 1.899 0.020 RESID 118 (T): -0.619 ----- ----- -4.808 -4.079 -0.040 RESID 120 (G): 2.275 ----- 6.555 -1.275 ----- 0.720 RESID 121 (T): -2.811 ----- 2.712 -2.861 -4.894 -0.298 RESID 122 (A): -0.908 ----- -1.287 -0.564 -0.812 0.449 RESID 123 (Y): 3.632 ----- -1.363 -0.544 -1.034 -0.093 RESID 124 (Q): -3.794 ----- -0.157 -0.374 -1.266 0.691 RESID 125 (S): 0.042 ----- 3.818 1.047 -1.796 -0.396 RESID 126 (F): -9.342 ----- -1.657 1.261 -0.543 -0.965 RESID 127 (E): 0.927 ----- -1.610 -1.367 -0.312 0.567 RESID 128 (Q): -3.680 ----- -0.175 -0.406 -1.698 0.039 RESID 129 (V): 1.450 ----- -0.112 -0.925 -1.086 -0.547 RESID 130 (V): -0.983 ----- -0.029 0.008 -0.593 0.613 RESID 131 (N): -0.338 ----- 1.632 -1.352 -1.981 0.242 RESID 132 (E): -1.893 ----- 0.551 -1.137 -2.022 -0.822 RESID 133 (L): 4.783 ----- 0.378 -0.049 -2.437 0.210 RESID 134 (F): -6.631 ----- -0.333 0.325 -1.806 -1.159 RESID 135 (R): 4.274 ----- 0.392 0.286 -1.998 -0.559 RESID 136 (D): 2.284 ----- -0.813 0.110 -2.439 0.759 RESID 137 (G): -0.218 ----- -1.152 -2.518 ----- 0.166 RESID 138 (V): -3.032 ----- 0.668 0.379 -0.263 0.645 RESID 139 (N): -8.633 ----- -0.984 -2.192 -0.376 -1.857 RESID 140 (W): -7.912 ----- -0.151 1.139 1.367 -0.084 RESID 141 (G): -0.695 ----- 0.925 0.156 ----- 0.098 RESID 142 (R): -0.948 ----- -0.892 -1.201 -0.438 0.289 RESID 143 (I): 0.798 ----- 0.651 1.488 -1.210 -0.863 RESID 144 (V): 2.271 ----- -0.307 0.919 -0.766 0.781 RESID 145 (A): -1.770 ----- -1.525 -0.437 -1.437 0.267 RESID 146 (F): -0.731 ----- 2.872 1.008 -1.159 -0.199 RESID 147 (F): 3.603 ----- 0.226 0.556 2.441 0.632 RESID 148 (S): -0.008 ----- 1.195 2.135 -0.593 1.263 RESID 149 (F): 1.322 ----- -0.885 -1.933 -1.796 1.227 RESID 150 (G): 2.485 ----- 1.327 1.857 ----- 0.104 RESID 151 (G): -1.630 ----- -1.022 1.293 ----- 0.750 RESID 152 (A): -2.314 ----- -1.600 -0.266 -1.523 0.178 RESID 153 (L): 0.962 ----- 2.110 -0.819 -0.572 0.655 RESID 154 (C): 1.498 ----- 1.145 -1.327 -1.453 0.313 RESID 155 (V): -2.006 ----- -1.856 0.330 -0.442 0.496 RESID 156 (E): -0.205 ----- -0.794 2.542 -2.714 0.281 RESID 157 (S): -2.697 ----- -1.441 0.168 -2.310 -0.713 RESID 158 (V): 4.755 ----- -2.797 0.176 -0.899 -0.416 RESID 159 (D): 5.013 ----- 0.025 0.813 -1.160 0.629 RESID 160 (K): -2.054 ----- -2.147 -2.737 -3.289 -0.054 RESID 161 (E): -2.124 ----- -0.509 -0.325 -7.416 -0.364 RESID 162 (M): 4.723 ----- 2.030 -4.253 -4.097 0.346 RESID 163 (Q): 2.858 ----- 2.459 3.488 -0.852 0.563 RESID 164 (V): -3.836 ----- -0.402 -1.665 -1.661 -0.404 RESID 165 (L): -0.910 ----- -0.597 -1.375 -1.754 -0.214 RESID 166 (V): -0.942 ----- -0.734 0.305 -2.116 -1.077 RESID 167 (S): -3.744 ----- 0.360 -1.310 -1.130 0.385 RESID 168 (R): 0.725 ----- -3.582 1.462 -2.074 -0.843 RESID 169 (I): -2.087 ----- 0.139 -1.534 -0.991 -0.754 RESID 170 (A): -3.266 ----- -0.091 -1.395 -1.417 -0.784 RESID 171 (A): -0.547 ----- 1.534 -0.472 -1.687 -0.778 RESID 172 (W): 1.664 ----- 0.464 -2.417 -2.456 0.920 RESID 173 (M): -0.973 ----- -2.347 -0.060 -3.878 -0.246 RESID 174 (A): 0.871 ----- -0.528 -0.474 -1.301 -0.007 RESID 175 (T): -0.504 ----- -1.736 -0.715 -0.828 0.972 RESID 176 (Y): 0.320 ----- 1.835 1.743 -0.617 0.698 RESID 177 (L): -0.449 ----- -0.822 0.126 -0.021 -0.091 RESID 178 (N): 1.168 ----- -1.503 0.201 -0.570 0.451 RESID 179 (D): -5.129 ----- 0.317 -0.801 -2.339 0.165 RESID 180 (H): -0.902 ----- 0.747 -0.567 -1.858 0.326 RESID 181 (L): -5.236 ----- -1.465 -1.046 -0.524 -0.487 RESID 182 (E): 0.069 ----- ----- -0.585 -1.805 0.473 RESID 184 (W): -1.961 ----- 0.308 5.544 -0.678 -0.379 RESID 185 (I): 2.700 ----- -0.003 0.360 -2.417 0.029 RESID 186 (Q): -2.660 ----- 0.182 -1.488 -1.703 -0.016 RESID 187 (E): -2.267 ----- -2.135 -1.839 -1.149 -0.716 RESID 188 (N): 1.475 ----- -2.267 -1.829 -2.286 -0.834 RESID 189 (G): 1.248 ----- 1.653 0.107 ----- -0.136 RESID 190 (G): 0.736 ----- -0.580 -1.173 ----- 0.666 RESID 191 (W): -4.044 ----- 0.605 -1.641 -0.905 -0.158 RESID 192 (D): 0.770 ----- 0.588 -1.131 -1.091 0.130 RESID 193 (T): -0.528 ----- -0.921 -0.592 -1.656 -0.191 RESID 194 (F): -1.314 ----- 0.087 0.535 -1.279 -1.847 RESID 195 (V): -1.174 ----- 0.232 1.065 -0.065 -0.014 RESID 196 (E): -0.702 ----- -0.955 -1.630 -0.906 0.007 RESID 197 (L): -0.256 ----- -0.391 -1.679 0.776 0.105 RESID 198 (Y): -5.106 ----- -0.630 -1.170 -0.315 0.119 RESID 199 (G): 2.703 ----- -0.645 -1.001 ----- -0.328 RESID 200 (N): 1.815 ----- -0.053 -0.676 -2.106 0.661 RESID 201 (N): 2.304 ----- 1.672 1.427 -2.857 0.269 RESID 202 (A): 3.469 ----- 1.842 0.000 -3.019 0.362 RESID 203 (A): 1.487 ----- 1.273 -1.218 0.218 -0.480 RESID 204 (A): 3.481 ----- 1.351 -0.218 -2.411 0.078 RESID 205 (E): 0.298 ----- 0.888 -0.179 -1.727 -0.201 RESID 206 (S): 2.300 ----- 1.089 -0.158 -0.918 0.140 RESID 207 (R): 2.236 ----- 0.652 -0.997 -3.006 -0.169 RESID 208 (K): 0.953 ----- 0.125 -0.642 -0.426 -0.321 RESID 209 (G): 1.527 ----- -0.305 -2.147 ----- -0.208 RESID 210 (Q): 2.586 ----- -0.068 -0.681 -0.022 0.242 RESID 211 (E): -0.114 ----- -1.294 -0.548 -0.821 0.039 DATA CS_STAT_INFO N RMS: 2.717 ppm Count: 202 Average Difference: -0.071 +/- 2.723 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: 1.377 ppm Count: 192 Average Difference: -0.021 +/- 1.380 ppm DATA CS_STAT_INFO CA RMS: 1.665 ppm Count: 202 Average Difference: 0.609 +/- 1.554 ppm DATA CS_STAT_INFO CB RMS: 1.936 ppm Count: 187 Average Difference: 1.288 +/- 1.449 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 202 Average Difference: 0.013 +/- 0.516 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (H): N 117.497 117.497 118.403 -0.906 RESID 2 (H): CA 56.562 56.562 56.938 -0.376 RESID 2 (H): CB 38.023 38.023 30.261 7.762 RESID 2 (H): H 7.419 7.419 8.498 -1.079 RESID 4 (M): N 119.344 119.344 123.153 -3.809 RESID 4 (M): C 176.438 176.438 175.132 1.306 RESID 4 (M): CA 55.341 55.341 55.141 0.200 RESID 4 (M): CB 29.313 29.313 33.020 -3.708 RESID 4 (M): H 8.115 8.115 8.777 -0.662 RESID 5 (S): N 116.171 116.171 114.055 2.116 RESID 5 (S): C 174.320 174.320 175.150 -0.830 RESID 5 (S): CA 57.898 57.898 59.175 -1.278 RESID 5 (S): CB 62.533 62.533 62.866 -0.333 RESID 5 (S): H 8.224 8.224 8.495 -0.271 RESID 6 (Q): N 122.369 122.369 119.717 2.652 RESID 6 (Q): C 176.418 176.418 175.701 0.717 RESID 6 (Q): CA 55.900 55.900 55.297 0.603 RESID 6 (Q): CB 28.810 28.810 27.398 1.412 RESID 6 (Q): H 8.337 8.337 8.596 -0.259 RESID 7 (S): N 116.584 116.584 116.186 0.398 RESID 7 (S): C 175.859 175.859 175.692 0.167 RESID 7 (S): CA 56.260 56.260 61.390 -5.130 RESID 7 (S): CB 61.916 61.916 63.319 -1.403 RESID 7 (S): H 8.221 8.221 7.936 0.285 RESID 8 (N): N 119.373 119.373 119.201 0.172 RESID 8 (N): C 177.259 177.259 177.054 0.205 RESID 8 (N): CA 53.207 53.207 55.956 -2.749 RESID 8 (N): CB 36.664 36.664 38.269 -1.605 RESID 8 (N): H 8.375 8.375 8.541 -0.166 RESID 9 (R): N 119.039 119.039 120.394 -1.355 RESID 9 (R): C 176.977 176.977 177.599 -0.622 RESID 9 (R): CA 58.006 58.006 58.682 -0.676 RESID 9 (R): CB 31.310 31.310 30.243 1.067 RESID 9 (R): H 7.815 7.815 7.860 -0.045 RESID 10 (E): N 117.158 117.158 116.561 0.597 RESID 10 (E): C 179.475 179.475 177.565 1.910 RESID 10 (E): CA 55.497 55.497 57.618 -2.121 RESID 10 (E): CB 28.993 28.993 31.422 -2.429 RESID 10 (E): H 7.949 7.949 7.656 0.293 RESID 11 (L): N 119.880 119.880 123.361 -3.481 RESID 11 (L): C 178.096 178.096 177.782 0.314 RESID 11 (L): CA 57.201 57.201 57.917 -0.716 RESID 11 (L): CB 39.918 39.918 41.913 -1.995 RESID 11 (L): H 7.807 7.807 8.110 -0.303 RESID 12 (V): N 117.702 117.702 118.381 -0.679 RESID 12 (V): C 176.377 176.377 176.984 -0.607 RESID 12 (V): CA 67.088 67.088 66.741 0.347 RESID 12 (V): CB 30.968 30.968 32.231 -1.263 RESID 12 (V): H 7.690 7.690 7.971 -0.281 RESID 13 (V): N 116.258 116.258 114.289 1.969 RESID 13 (V): C 178.416 178.416 177.594 0.822 RESID 13 (V): CA 65.912 65.912 65.657 0.255 RESID 13 (V): CB 28.593 28.593 30.784 -2.191 RESID 13 (V): H 8.225 8.225 7.721 0.504 RESID 14 (D): N 120.362 120.362 122.792 -2.430 RESID 14 (D): C 177.040 177.040 178.530 -1.490 RESID 14 (D): CA 57.978 57.978 57.593 0.385 RESID 14 (D): CB 42.258 42.258 40.547 1.711 RESID 14 (D): H 7.967 7.967 7.854 0.113 RESID 15 (F): N 119.747 119.747 120.906 -1.159 RESID 15 (F): C 177.876 177.876 177.595 0.281 RESID 15 (F): CA 62.475 62.475 60.943 1.532 RESID 15 (F): CB 38.582 38.582 38.899 -0.317 RESID 15 (F): H 8.308 8.308 8.493 -0.185 RESID 16 (L): N 116.203 116.203 119.883 -3.680 RESID 16 (L): C 175.618 175.618 178.652 -3.034 RESID 16 (L): CA 57.578 57.578 58.915 -1.337 RESID 16 (L): CB 40.340 40.340 42.068 -1.728 RESID 16 (L): H 8.718 8.718 7.704 1.014 RESID 17 (S): N 113.607 113.607 114.623 -1.016 RESID 17 (S): C 176.980 176.980 176.399 0.581 RESID 17 (S): CA 62.150 62.150 61.069 1.081 RESID 17 (S): CB 60.854 60.854 61.809 -0.955 RESID 17 (S): H 8.338 8.338 7.992 0.346 RESID 18 (Y): N 124.591 124.591 121.853 2.738 RESID 18 (Y): C 177.996 177.996 177.879 0.117 RESID 18 (Y): CA 59.279 59.279 60.860 -1.581 RESID 18 (Y): CB 36.345 36.345 37.755 -1.410 RESID 18 (Y): H 8.228 8.228 8.680 -0.452 RESID 19 (K): N 119.761 119.761 119.634 0.127 RESID 19 (K): C 179.841 179.841 178.350 1.491 RESID 19 (K): CA 56.083 56.083 59.198 -3.115 RESID 19 (K): CB 28.650 28.650 31.895 -3.245 RESID 19 (K): H 8.230 8.230 7.558 0.672 RESID 20 (L): N 118.077 118.077 117.222 0.855 RESID 20 (L): C 179.654 179.654 178.904 0.750 RESID 20 (L): CA 57.978 57.978 57.692 0.286 RESID 20 (L): CB 39.438 39.438 42.342 -2.904 RESID 20 (L): H 8.534 8.534 7.449 1.085 RESID 21 (S): N 117.073 117.073 115.244 1.829 RESID 21 (S): C 178.204 178.204 177.210 0.994 RESID 21 (S): CA 60.375 60.375 61.086 -0.711 RESID 21 (S): CB 61.836 61.836 62.607 -0.771 RESID 21 (S): H 8.239 8.239 8.488 -0.249 RESID 22 (Q): N 122.767 122.767 120.928 1.839 RESID 22 (Q): C 176.997 176.997 177.075 -0.078 RESID 22 (Q): CA 57.578 57.578 58.184 -0.606 RESID 22 (Q): CB 27.132 27.132 28.785 -1.653 RESID 22 (Q): H 7.632 7.632 7.696 -0.064 RESID 23 (K): N 116.016 116.016 115.479 0.537 RESID 23 (K): C 175.419 175.419 176.065 -0.646 RESID 23 (K): CA 52.943 52.943 55.367 -2.424 RESID 23 (K): CB 31.048 31.048 33.694 -2.646 RESID 23 (K): H 7.167 7.167 7.589 -0.422 RESID 24 (G): N 105.329 105.329 109.229 -3.900 RESID 24 (G): C 173.680 173.680 174.866 -1.186 RESID 24 (G): CA 44.313 44.313 46.021 -1.708 RESID 24 (G): H 7.504 7.504 7.752 -0.248 RESID 25 (Y): N 119.528 119.528 121.184 -1.656 RESID 25 (Y): C 174.779 174.779 175.998 -1.219 RESID 25 (Y): CA 57.761 57.761 56.486 1.275 RESID 25 (Y): CB 39.301 39.301 37.272 2.029 RESID 25 (Y): H 7.817 7.817 8.111 -0.294 RESID 26 (S): N 115.815 115.815 120.494 -4.679 RESID 26 (S): C 173.860 173.860 176.147 -2.287 RESID 26 (S): CA 56.083 56.083 61.466 -5.383 RESID 26 (S): CB 63.275 63.275 62.276 0.999 RESID 26 (S): H 8.475 8.475 8.825 -0.350 RESID 27 (W): N 126.476 126.476 121.860 4.616 RESID 27 (W): C 174.141 174.141 178.573 -4.432 RESID 27 (W): CA 58.400 58.400 60.479 -2.079 RESID 27 (W): CB 29.210 29.210 29.269 -0.059 RESID 27 (W): H 8.720 8.720 8.450 0.270 RESID 28 (S): N 114.011 114.011 114.283 -0.272 RESID 28 (S): C 172.859 172.859 175.441 -2.582 RESID 28 (S): CA 66.186 66.186 60.602 5.584 RESID 28 (S): CB 61.996 61.996 62.630 -0.634 RESID 28 (S): H 8.034 8.034 8.502 -0.468 RESID 29 (Q): N 120.138 120.138 119.261 0.877 RESID 29 (Q): C 177.250 177.250 174.624 2.626 RESID 29 (Q): CA 55.170 55.170 55.526 -0.356 RESID 29 (Q): CB 28.339 28.339 29.325 -0.986 RESID 29 (Q): H 7.323 7.323 7.445 -0.122 RESID 30 (F): N 113.775 113.775 115.511 -1.736 RESID 30 (F): C 176.814 176.814 175.659 1.155 RESID 30 (F): CA 56.163 56.163 57.737 -1.574 RESID 30 (F): CB 37.840 37.840 35.492 2.348 RESID 30 (F): H 6.778 6.778 7.548 -0.770 RESID 31 (S): N 113.941 113.941 112.282 1.659 RESID 31 (S): C 173.487 173.487 173.826 -0.339 RESID 31 (S): CA 57.841 57.841 59.406 -1.565 RESID 31 (S): CB 63.275 63.275 62.376 0.899 RESID 31 (S): H 7.530 7.530 8.072 -0.542 RESID 32 (D): N 122.131 122.131 120.421 1.710 RESID 32 (D): C 175.938 175.938 176.300 -0.362 RESID 32 (D): CA 53.446 53.446 54.703 -1.257 RESID 32 (D): CB 39.701 39.701 43.804 -4.103 RESID 32 (D): H 8.223 8.223 7.776 0.447 RESID 33 (V): N 118.703 118.703 118.407 0.296 RESID 33 (V): C 176.001 176.001 174.475 1.526 RESID 33 (V): CA 61.574 61.574 63.518 -1.944 RESID 33 (V): CB 31.310 31.310 31.496 -0.186 RESID 33 (V): H 7.813 7.813 8.261 -0.448 RESID 34 (E): N 123.764 123.764 120.068 3.696 RESID 34 (E): C 176.340 176.340 175.738 0.602 RESID 34 (E): CA 55.523 55.523 56.940 -1.417 RESID 34 (E): CB 28.993 28.993 28.761 0.232 RESID 34 (E): H 8.295 8.295 8.227 0.068 RESID 35 (E): N 121.359 121.359 116.994 4.365 RESID 35 (E): C 175.838 175.838 175.209 0.629 RESID 35 (E): CA 56.163 56.163 57.699 -1.536 RESID 35 (E): CB 28.913 28.913 28.759 0.154 RESID 35 (E): H 8.017 8.017 8.283 -0.266 RESID 36 (N): N 119.106 119.106 118.558 0.548 RESID 36 (N): C 174.719 174.719 173.895 0.824 RESID 36 (N): CA 52.704 52.704 52.674 0.030 RESID 36 (N): CB 37.680 37.680 39.659 -1.979 RESID 36 (N): H 8.355 8.355 8.161 0.194 RESID 37 (R): N 121.744 121.744 118.730 3.014 RESID 37 (R): C 176.158 176.158 176.341 -0.183 RESID 37 (R): CA 55.261 55.261 57.225 -1.964 RESID 37 (R): CB 29.290 29.290 30.745 -1.455 RESID 37 (R): H 8.202 8.202 7.976 0.226 RESID 38 (T): N 115.798 115.798 112.905 2.893 RESID 38 (T): C 174.120 174.120 173.849 0.271 RESID 38 (T): CA 61.254 61.254 61.763 -0.509 RESID 38 (T): CB 68.686 68.686 69.151 -0.465 RESID 38 (T): H 8.165 8.165 8.306 -0.141 RESID 39 (E): N 123.018 123.018 122.631 0.387 RESID 39 (E): C 175.359 175.359 176.573 -1.214 RESID 39 (E): CA 55.341 55.341 56.260 -0.919 RESID 39 (E): CB 29.050 29.050 29.541 -0.491 RESID 39 (E): H 8.286 8.286 8.341 -0.055 RESID 40 (A): N 126.206 126.206 129.875 -3.669 RESID 40 (A): CA 49.587 49.587 50.812 -1.225 RESID 40 (A): CB 16.824 16.824 18.768 -1.944 RESID 40 (A): H 8.266 8.266 8.244 0.022 RESID 42 (E): N 121.227 121.227 120.437 0.790 RESID 42 (E): C 176.857 176.857 175.216 1.641 RESID 42 (E): CA 56.322 56.322 55.847 0.475 RESID 42 (E): CB 29.233 29.233 30.808 -1.575 RESID 42 (E): H 8.449 8.449 8.391 0.058 RESID 43 (G): N 110.018 110.018 110.498 -0.480 RESID 43 (G): C 174.180 174.180 173.763 0.417 RESID 43 (G): CA 44.496 44.496 44.647 -0.151 RESID 43 (G): H 8.404 8.404 8.593 -0.189 RESID 44 (T): N 113.043 113.043 112.877 0.166 RESID 44 (T): C 174.599 174.599 173.710 0.889 RESID 44 (T): CA 61.174 61.174 62.331 -1.157 RESID 44 (T): CB 68.766 68.766 70.311 -1.544 RESID 44 (T): H 7.960 7.960 8.105 -0.145 RESID 45 (E): N 122.967 122.967 121.965 1.002 RESID 45 (E): C 177.119 177.119 175.483 1.636 RESID 45 (E): CA 56.915 56.915 56.739 0.176 RESID 45 (E): CB 28.571 28.571 28.976 -0.405 RESID 45 (E): H 8.520 8.520 8.510 0.010 RESID 46 (S): N 115.037 115.037 114.501 0.536 RESID 46 (S): C 176.105 176.105 175.330 0.775 RESID 46 (S): CA 58.240 58.240 57.871 0.369 RESID 46 (S): CB 62.236 62.236 63.653 -1.417 RESID 46 (S): H 8.044 8.044 8.247 -0.203 RESID 47 (E): N 122.848 122.848 122.942 -0.094 RESID 47 (E): C 177.319 177.319 176.256 1.063 RESID 47 (E): CA 56.882 56.882 57.839 -0.957 RESID 47 (E): CB 27.155 27.155 29.494 -2.339 RESID 47 (E): H 8.455 8.455 7.975 0.480 RESID 48 (M): N 119.852 119.852 118.632 1.220 RESID 48 (M): C 176.280 176.280 175.902 0.378 RESID 48 (M): CA 55.204 55.204 55.140 0.064 RESID 48 (M): CB 28.993 28.993 32.273 -3.280 RESID 48 (M): H 8.112 8.112 8.422 -0.310 RESID 49 (E): N 121.577 121.577 123.265 -1.688 RESID 49 (E): C 175.978 175.978 176.322 -0.344 RESID 49 (E): CA 55.843 55.843 58.047 -2.204 RESID 49 (E): CB 28.970 28.970 30.227 -1.257 RESID 49 (E): H 8.313 8.313 8.732 -0.419 RESID 50 (T): N 117.663 117.663 110.176 7.487 RESID 50 (T): CA 58.959 58.959 59.292 -0.333 RESID 50 (T): CB 68.606 68.606 68.682 -0.076 RESID 50 (T): H 8.150 8.150 7.884 0.266 RESID 52 (S): N 115.578 115.578 115.452 0.126 RESID 52 (S): C 174.200 174.200 174.684 -0.484 RESID 52 (S): CA 57.818 57.818 59.638 -1.819 RESID 52 (S): CB 62.613 62.613 63.294 -0.681 RESID 52 (S): H 8.273 8.273 8.408 -0.135 RESID 53 (A): N 125.481 125.481 122.492 2.989 RESID 53 (A): C 177.676 177.676 176.419 1.257 RESID 53 (A): CA 51.665 51.665 52.188 -0.523 RESID 53 (A): CB 17.783 17.783 19.301 -1.518 RESID 53 (A): H 8.198 8.198 7.452 0.746 RESID 54 (I): N 118.586 118.586 119.979 -1.393 RESID 54 (I): C 174.277 174.277 175.572 -1.295 RESID 54 (I): CA 61.494 61.494 62.365 -0.872 RESID 54 (I): CB 37.304 37.304 38.849 -1.545 RESID 54 (I): H 7.934 7.934 8.441 -0.507 RESID 55 (N): N 121.388 121.388 116.464 4.924 RESID 55 (N): C 175.159 175.159 174.617 0.542 RESID 55 (N): CA 52.646 52.646 52.387 0.259 RESID 55 (N): CB 37.783 37.783 40.209 -2.426 RESID 55 (N): H 8.340 8.340 7.746 0.594 RESID 56 (G): N 108.575 108.575 108.717 -0.142 RESID 56 (G): C 173.083 173.083 173.920 -0.837 RESID 56 (G): CA 44.393 44.393 45.425 -1.032 RESID 56 (G): H 8.135 8.135 8.622 -0.487 RESID 57 (N): N 118.964 118.964 119.124 -0.160 RESID 57 (N): CA 58.115 58.115 51.401 6.714 RESID 57 (N): CB 37.828 37.828 40.433 -2.605 RESID 57 (N): H 8.023 8.023 7.942 0.081 RESID 59 (S): N 114.720 114.720 117.975 -3.255 RESID 59 (S): C 174.182 174.182 174.201 -0.019 RESID 59 (S): CA 58.217 58.217 58.105 0.112 RESID 59 (S): CB 62.133 62.133 63.774 -1.641 RESID 59 (S): H 8.196 8.196 8.209 -0.013 RESID 60 (W): N 121.715 121.715 120.437 1.278 RESID 60 (W): C 177.557 177.557 176.494 1.063 RESID 60 (W): CA 56.482 56.482 57.413 -0.931 RESID 60 (W): CB 28.274 28.274 29.882 -1.608 RESID 60 (W): H 7.739 7.739 6.970 0.769 RESID 61 (H): N 126.423 126.423 117.692 8.731 RESID 61 (H): C 177.557 177.557 175.761 1.796 RESID 61 (H): CA 56.379 56.379 56.289 0.090 RESID 61 (H): CB 30.032 30.032 28.422 1.609 RESID 61 (H): H 7.861 7.861 7.709 0.152 RESID 62 (L): N 122.945 122.945 119.335 3.610 RESID 62 (L): C 176.717 176.717 176.567 0.150 RESID 62 (L): CA 53.982 53.982 56.078 -2.096 RESID 62 (L): CB 40.477 40.477 42.672 -2.195 RESID 62 (L): H 7.807 7.807 8.252 -0.445 RESID 63 (A): N 123.850 123.850 120.569 3.281 RESID 63 (A): C 179.954 179.954 176.098 3.856 RESID 63 (A): CA 51.448 51.448 51.610 -0.162 RESID 63 (A): CB 17.383 17.383 20.512 -3.129 RESID 63 (A): H 8.086 8.086 7.777 0.309 RESID 64 (D): N 118.641 118.641 120.909 -2.268 RESID 64 (D): C 175.601 175.601 175.044 0.557 RESID 64 (D): CA 53.366 53.366 54.673 -1.307 RESID 64 (D): CB 39.941 39.941 40.591 -0.650 RESID 64 (D): H 8.100 8.100 8.556 -0.456 RESID 65 (S): N 116.272 116.272 115.017 1.255 RESID 65 (S): CA 55.443 55.443 55.671 -0.228 RESID 65 (S): CB 62.396 62.396 65.168 -2.772 RESID 65 (S): H 7.990 7.990 7.659 0.331 RESID 67 (A): N 123.345 123.345 120.338 3.007 RESID 67 (A): C 175.914 175.914 176.265 -0.351 RESID 67 (A): CA 51.528 51.528 52.432 -0.904 RESID 67 (A): CB 17.566 17.566 18.077 -0.511 RESID 67 (A): H 8.169 8.169 7.705 0.464 RESID 68 (V): N 118.753 118.753 115.572 3.181 RESID 68 (V): CA 61.037 61.037 62.589 -1.552 RESID 68 (V): CB 31.310 31.310 30.925 0.385 RESID 68 (V): H 7.909 7.909 8.103 -0.194 RESID 69 (N): N 121.462 121.462 122.638 -1.176 RESID 69 (N): C 175.399 175.399 174.685 0.714 RESID 69 (N): CA 52.726 52.726 51.960 0.766 RESID 69 (N): CB 37.783 37.783 39.504 -1.721 RESID 69 (N): H 8.369 8.369 8.213 0.156 RESID 70 (G): N 109.223 109.223 111.476 -2.253 RESID 70 (G): C 177.057 177.057 172.660 4.397 RESID 70 (G): CA 44.553 44.553 45.376 -0.823 RESID 70 (G): H 8.248 8.248 8.026 0.222 RESID 71 (A): N 123.297 123.297 127.183 -3.886 RESID 71 (A): C 175.459 175.459 176.192 -0.733 RESID 71 (A): CA 51.767 51.767 51.887 -0.120 RESID 71 (A): CB 17.543 17.543 20.529 -2.986 RESID 71 (A): H 8.065 8.065 8.331 -0.266 RESID 72 (T): N 112.143 112.143 111.669 0.474 RESID 72 (T): C 174.999 174.999 173.693 1.306 RESID 72 (T): CA 61.094 61.094 61.812 -0.718 RESID 72 (T): CB 68.766 68.766 70.994 -2.228 RESID 72 (T): H 8.024 8.024 8.193 -0.169 RESID 73 (G): N 110.366 110.366 111.540 -1.174 RESID 73 (G): C 177.297 177.297 173.980 3.317 RESID 73 (G): CA 44.473 44.473 45.239 -0.766 RESID 73 (G): H 8.227 8.227 8.581 -0.354 RESID 74 (H): N 117.513 117.513 117.044 0.469 RESID 74 (H): C 177.414 177.414 176.667 0.747 RESID 74 (H): CA 58.006 58.006 56.664 1.342 RESID 74 (H): CB 27.155 27.155 29.064 -1.909 RESID 74 (H): H 7.853 7.853 8.206 -0.353 RESID 75 (S): N 116.418 116.418 115.505 0.913 RESID 75 (S): C 175.832 175.832 176.320 -0.488 RESID 75 (S): CA 60.514 60.514 60.305 0.209 RESID 75 (S): CB 62.156 62.156 62.565 -0.409 RESID 75 (S): H 8.169 8.169 7.812 0.357 RESID 76 (S): N 117.428 117.428 116.506 0.922 RESID 76 (S): C 176.360 176.360 175.324 1.036 RESID 76 (S): CA 60.398 60.398 60.257 0.141 RESID 76 (S): CB 61.676 61.676 63.156 -1.480 RESID 76 (S): H 8.253 8.253 8.229 0.024 RESID 77 (S): N 116.656 116.656 116.509 0.147 RESID 77 (S): C 174.420 174.420 175.146 -0.726 RESID 77 (S): CA 58.160 58.160 60.363 -2.203 RESID 77 (S): CB 62.156 62.156 63.774 -1.618 RESID 77 (S): H 8.240 8.240 7.883 0.357 RESID 78 (L): N 123.323 123.323 120.228 3.095 RESID 78 (L): C 176.960 176.960 177.350 -0.390 RESID 78 (L): CA 54.484 54.484 55.865 -1.381 RESID 78 (L): CB 40.877 40.877 40.177 0.700 RESID 78 (L): H 8.125 8.125 7.750 0.375 RESID 79 (D): N 120.229 120.229 119.265 0.964 RESID 79 (D): C 175.698 175.698 175.850 -0.152 RESID 79 (D): CA 53.685 53.685 57.492 -3.807 RESID 79 (D): CB 40.260 40.260 40.392 -0.132 RESID 79 (D): H 8.080 8.080 8.876 -0.796 RESID 80 (A): N 124.162 124.162 120.397 3.765 RESID 80 (A): C 174.240 174.240 177.302 -3.062 RESID 80 (A): CA 51.745 51.745 53.053 -1.308 RESID 80 (A): CB 17.783 17.783 17.546 0.237 RESID 80 (A): H 8.021 8.021 8.301 -0.280 RESID 81 (R): N 119.064 119.064 115.718 3.346 RESID 81 (R): C 175.961 175.961 176.545 -0.584 RESID 81 (R): CA 60.398 60.398 57.292 3.106 RESID 81 (R): CB 31.390 31.390 30.382 1.008 RESID 81 (R): H 7.988 7.988 8.051 -0.063 RESID 82 (E): N 121.381 121.381 115.171 6.210 RESID 82 (E): C 175.858 175.858 174.963 0.895 RESID 82 (E): CA 55.843 55.843 57.106 -1.263 RESID 82 (E): CB 28.993 28.993 28.845 0.148 RESID 82 (E): H 8.269 8.269 8.500 -0.231 RESID 83 (V): N 122.576 122.576 114.867 7.709 RESID 83 (V): C 176.340 176.340 175.109 1.231 RESID 83 (V): CA 61.197 61.197 60.689 0.508 RESID 83 (V): CB 29.392 29.392 33.343 -3.951 RESID 83 (V): H 8.664 8.664 7.511 1.153 RESID 84 (I): N 125.510 125.510 117.505 8.005 RESID 84 (I): CA 57.738 57.738 57.724 0.014 RESID 84 (I): CB 37.121 37.121 37.402 -0.281 RESID 84 (I): H 8.282 8.282 7.934 0.348 RESID 86 (M): N 121.740 121.740 117.349 4.391 RESID 86 (M): C 174.882 174.882 174.712 0.170 RESID 86 (M): CA 55.580 55.580 55.710 -0.130 RESID 86 (M): CB 28.890 28.890 31.796 -2.905 RESID 86 (M): H 8.264 8.264 8.381 -0.117 RESID 87 (A): N 124.732 124.732 122.147 2.585 RESID 87 (A): C 175.941 175.941 176.035 -0.094 RESID 87 (A): CA 49.850 49.850 52.759 -2.909 RESID 87 (A): CB 17.566 17.566 20.352 -2.786 RESID 87 (A): H 8.079 8.079 7.833 0.246 RESID 88 (A): N 121.664 121.664 119.786 1.878 RESID 88 (A): C 177.523 177.523 177.668 -0.145 RESID 88 (A): CA 56.151 56.151 53.145 3.006 RESID 88 (A): CB 17.463 17.463 18.526 -1.063 RESID 88 (A): H 7.951 7.951 7.901 0.050 RESID 89 (V): N 119.415 119.415 119.108 0.307 RESID 89 (V): C 176.857 176.857 175.788 1.069 RESID 89 (V): CA 61.836 61.836 63.874 -2.038 RESID 89 (V): CB 31.071 31.071 30.683 0.388 RESID 89 (V): H 8.161 8.161 7.818 0.343 RESID 90 (K): N 121.221 121.221 117.133 4.088 RESID 90 (K): C 175.559 175.559 177.657 -2.098 RESID 90 (K): CA 56.083 56.083 56.871 -0.788 RESID 90 (K): CB 28.913 28.913 32.992 -4.079 RESID 90 (K): H 8.529 8.529 7.774 0.755 RESID 91 (Q): N 115.879 115.879 120.231 -4.352 RESID 91 (Q): C 176.950 176.950 177.935 -0.985 RESID 91 (Q): CA 57.921 57.921 59.365 -1.444 RESID 91 (Q): CB 27.235 27.235 28.629 -1.394 RESID 91 (Q): H 7.973 7.973 8.204 -0.231 RESID 92 (A): N 119.538 119.538 122.359 -2.821 RESID 92 (A): C 179.537 179.537 179.380 0.157 RESID 92 (A): CA 54.245 54.245 54.920 -0.675 RESID 92 (A): CB 16.767 16.767 18.384 -1.617 RESID 92 (A): H 7.661 7.661 7.534 0.127 RESID 93 (L): N 120.236 120.236 118.323 1.913 RESID 93 (L): C 179.075 179.075 179.439 -0.364 RESID 93 (L): CA 57.787 57.787 57.965 -0.178 RESID 93 (L): CB 40.557 40.557 41.313 -0.756 RESID 93 (L): H 8.544 8.544 7.608 0.936 RESID 94 (R): N 118.361 118.361 119.805 -1.444 RESID 94 (R): C 178.396 178.396 179.065 -0.669 RESID 94 (R): CA 59.736 59.736 58.724 1.012 RESID 94 (R): CB 28.091 28.091 29.324 -1.233 RESID 94 (R): H 8.057 8.057 7.971 0.086 RESID 95 (E): N 115.851 115.851 119.688 -3.837 RESID 95 (E): C 179.794 179.794 178.751 1.043 RESID 95 (E): CA 58.217 58.217 59.610 -1.393 RESID 95 (E): CB 28.091 28.091 29.826 -1.735 RESID 95 (E): H 7.737 7.737 8.037 -0.300 RESID 96 (A): N 122.958 122.958 120.575 2.383 RESID 96 (A): C 181.313 181.313 180.029 1.284 RESID 96 (A): CA 54.302 54.302 54.769 -0.467 RESID 96 (A): CB 17.703 17.703 18.455 -0.752 RESID 96 (A): H 8.824 8.824 8.024 0.800 RESID 97 (G): N 108.363 108.363 107.132 1.231 RESID 97 (G): C 178.177 178.177 176.176 2.001 RESID 97 (G): CA 45.991 45.991 47.248 -1.257 RESID 97 (G): H 9.088 9.088 8.410 0.678 RESID 98 (D): N 122.197 122.197 123.033 -0.836 RESID 98 (D): C 178.715 178.715 178.521 0.194 RESID 98 (D): CA 57.019 57.019 57.165 -0.146 RESID 98 (D): CB 38.479 38.479 40.429 -1.950 RESID 98 (D): H 8.102 8.102 8.327 -0.225 RESID 99 (E): N 120.103 120.103 120.468 -0.365 RESID 99 (E): C 179.513 179.513 179.000 0.513 RESID 99 (E): CA 53.752 53.752 59.678 -5.926 RESID 99 (E): CB 28.491 28.491 29.829 -1.338 RESID 99 (E): H 8.115 8.115 7.770 0.345 RESID 100 (F): N 120.218 120.218 118.406 1.812 RESID 100 (F): C 178.618 178.618 177.895 0.723 RESID 100 (F): CA 57.460 57.460 61.965 -4.505 RESID 100 (F): CB 40.336 40.336 39.150 1.187 RESID 100 (F): H 8.535 8.535 8.011 0.524 RESID 101 (E): N 117.531 117.531 121.344 -3.813 RESID 101 (E): C 177.339 177.339 178.616 -1.277 RESID 101 (E): CA 57.601 57.601 59.744 -2.143 RESID 101 (E): CB 28.593 28.593 29.886 -1.293 RESID 101 (E): H 8.032 8.032 8.557 -0.525 RESID 102 (L): N 116.641 116.641 119.441 -2.800 RESID 102 (L): CA 56.588 56.588 57.569 -0.981 RESID 102 (L): CB 40.773 40.773 42.180 -1.407 RESID 102 (L): H 7.369 7.369 8.225 -0.856 RESID 103 (R): N 115.854 115.854 117.673 -1.819 RESID 103 (R): C 177.605 177.605 178.678 -1.073 RESID 103 (R): CA 58.987 58.987 58.474 0.513 RESID 103 (R): CB 31.150 31.150 30.491 0.659 RESID 103 (R): H 7.472 7.472 7.534 -0.062 RESID 104 (Y): N 119.078 119.078 121.582 -2.504 RESID 104 (Y): C 174.962 174.962 176.625 -1.663 RESID 104 (Y): CA 60.841 60.841 59.501 1.340 RESID 104 (Y): CB 36.628 36.628 38.496 -1.868 RESID 104 (Y): H 7.904 7.904 8.511 -0.607 RESID 105 (R): N 119.378 119.378 119.884 -0.506 RESID 105 (R): C 178.395 178.395 177.799 0.596 RESID 105 (R): CA 57.921 57.921 58.723 -0.802 RESID 105 (R): CB 27.794 27.794 29.279 -1.485 RESID 105 (R): H 7.195 7.195 7.858 -0.663 RESID 106 (R): N 118.875 118.875 119.096 -0.221 RESID 106 (R): C 177.257 177.257 176.540 0.717 RESID 106 (R): CA 56.915 56.915 56.917 -0.002 RESID 106 (R): CB 27.554 27.554 30.240 -2.686 RESID 106 (R): H 8.452 8.452 7.479 0.973 RESID 107 (A): N 121.864 121.864 119.728 2.136 RESID 107 (A): C 175.701 175.701 176.145 -0.444 RESID 107 (A): CA 54.644 54.644 53.286 1.357 RESID 107 (A): CB 17.063 17.063 17.513 -0.450 RESID 107 (A): H 7.839 7.839 7.911 -0.072 RESID 108 (F): N 121.984 121.984 115.757 6.227 RESID 108 (F): C 174.982 174.982 174.638 0.344 RESID 108 (F): CA 57.042 57.042 56.825 0.217 RESID 108 (F): CB 39.838 39.838 40.657 -0.819 RESID 108 (F): H 8.392 8.392 8.229 0.163 RESID 109 (S): N 114.585 114.585 116.592 -2.007 RESID 109 (S): C 175.421 175.421 175.769 -0.348 RESID 109 (S): CA 55.044 55.044 57.936 -2.892 RESID 109 (S): CB 63.241 63.241 65.023 -1.782 RESID 109 (S): H 7.810 7.810 7.929 -0.119 RESID 110 (D): N 119.725 119.725 120.208 -0.483 RESID 110 (D): C 178.196 178.196 177.688 0.508 RESID 110 (D): CA 55.980 55.980 57.030 -1.050 RESID 110 (D): CB 37.840 37.840 40.683 -2.843 RESID 110 (D): H 8.380 8.380 8.853 -0.473 RESID 111 (L): N 120.827 120.827 120.390 0.437 RESID 111 (L): C 178.804 178.804 178.805 -0.001 RESID 111 (L): CA 57.099 57.099 58.478 -1.379 RESID 111 (L): CB 40.797 40.797 41.705 -0.908 RESID 111 (L): H 7.783 7.783 8.330 -0.547 RESID 112 (T): N 109.101 109.101 115.415 -6.314 RESID 112 (T): C 177.157 177.157 176.676 0.481 RESID 112 (T): CA 64.690 64.690 66.114 -1.424 RESID 112 (T): CB 67.407 67.407 68.100 -0.693 RESID 112 (T): H 8.331 8.331 7.864 0.467 RESID 113 (S): N 115.811 115.811 116.006 -0.195 RESID 113 (S): C 175.319 175.319 175.210 0.109 RESID 113 (S): CA 59.736 59.736 60.337 -0.601 RESID 113 (S): CB 62.213 62.213 62.991 -0.778 RESID 113 (S): H 7.645 7.645 7.669 -0.024 RESID 114 (Q): N 118.421 118.421 119.180 -0.759 RESID 114 (Q): C 175.978 175.978 175.058 0.920 RESID 114 (Q): CA 56.459 56.459 56.490 -0.031 RESID 114 (Q): CB 28.011 28.011 29.280 -1.269 RESID 114 (Q): H 7.614 7.614 7.596 0.018 RESID 115 (L): N 118.236 118.236 116.464 1.772 RESID 115 (L): C 176.198 176.198 175.661 0.537 RESID 115 (L): CA 54.804 54.804 55.660 -0.856 RESID 115 (L): CB 42.555 42.555 44.640 -2.085 RESID 115 (L): H 7.383 7.383 7.469 -0.086 RESID 116 (H): N 119.694 119.694 116.614 3.080 RESID 116 (H): C 174.122 174.122 174.608 -0.486 RESID 116 (H): CA 56.379 56.379 57.670 -1.291 RESID 116 (H): CB 28.251 28.251 29.739 -1.488 RESID 116 (H): H 8.158 8.158 7.759 0.399 RESID 117 (I): N 122.347 122.347 113.847 8.500 RESID 117 (I): C 176.377 176.377 176.260 0.117 RESID 117 (I): CA 60.717 60.717 62.048 -1.331 RESID 117 (I): CB 37.224 37.224 34.847 2.377 RESID 117 (I): H 8.658 8.658 8.512 0.146 RESID 118 (T): N 115.798 115.798 114.312 1.486 RESID 118 (T): CA 57.921 57.921 63.691 -5.771 RESID 118 (T): CB 63.434 63.434 68.289 -4.855 RESID 118 (T): H 8.227 8.227 7.867 0.360 RESID 120 (G): N 109.574 109.574 107.545 2.029 RESID 120 (G): C 180.495 180.495 175.942 4.553 RESID 120 (G): CA 44.393 44.393 45.304 -0.911 RESID 120 (G): H 8.429 8.429 8.424 0.005 RESID 121 (T): N 113.419 113.419 116.301 -2.882 RESID 121 (T): C 178.096 178.096 175.218 2.878 RESID 121 (T): CA 62.041 62.041 63.854 -1.813 RESID 121 (T): CB 63.994 63.994 68.843 -4.849 RESID 121 (T): H 7.774 7.774 8.375 -0.601 RESID 122 (A): N 121.876 121.876 123.468 -1.592 RESID 122 (A): C 177.397 177.397 178.517 -1.120 RESID 122 (A): CA 52.624 52.624 52.473 0.151 RESID 122 (A): CB 18.525 18.525 19.139 -0.614 RESID 122 (A): H 7.944 7.944 7.518 0.426 RESID 123 (Y): N 120.931 120.931 120.304 0.627 RESID 123 (Y): C 176.060 176.060 177.410 -1.350 RESID 123 (Y): CA 60.055 60.055 61.435 -1.380 RESID 123 (Y): CB 36.482 36.482 37.871 -1.389 RESID 123 (Y): H 8.748 8.748 8.988 -0.240 RESID 124 (Q): N 115.002 115.002 118.104 -3.102 RESID 124 (Q): C 178.098 178.098 178.220 -0.122 RESID 124 (Q): CA 58.640 58.640 59.379 -0.739 RESID 124 (Q): CB 26.516 26.516 27.799 -1.283 RESID 124 (Q): H 8.454 8.454 8.666 -0.212 RESID 125 (S): N 114.135 114.135 114.597 -0.462 RESID 125 (S): C 179.557 179.557 176.406 3.151 RESID 125 (S): CA 61.357 61.357 60.656 0.701 RESID 125 (S): CB 61.357 61.357 63.172 -1.815 RESID 125 (S): H 7.283 7.283 7.829 -0.546 RESID 126 (F): N 113.327 113.327 123.392 -10.065 RESID 126 (F): C 174.879 174.879 176.675 -1.796 RESID 126 (F): CA 61.117 61.117 59.866 1.251 RESID 126 (F): CB 37.703 37.703 38.361 -0.658 RESID 126 (F): H 6.606 6.606 7.794 -1.188 RESID 127 (E): N 119.398 119.398 118.229 1.169 RESID 127 (E): C 176.857 176.857 178.870 -2.013 RESID 127 (E): CA 58.058 58.058 60.216 -2.158 RESID 127 (E): CB 28.890 28.890 28.768 0.122 RESID 127 (E): H 8.546 8.546 8.233 0.313 RESID 128 (Q): N 114.754 114.754 118.473 -3.719 RESID 128 (Q): C 178.356 178.356 178.253 0.103 RESID 128 (Q): CA 58.080 58.080 58.851 -0.771 RESID 128 (Q): CB 26.995 26.995 28.826 -1.831 RESID 128 (Q): H 7.525 7.525 7.468 0.057 RESID 129 (V): N 118.194 118.194 119.641 -1.447 RESID 129 (V): C 177.756 177.756 178.023 -0.267 RESID 129 (V): CA 65.090 65.090 66.250 -1.160 RESID 129 (V): CB 30.249 30.249 30.742 -0.493 RESID 129 (V): H 7.036 7.036 7.667 -0.631 RESID 130 (V): N 119.459 119.459 118.642 0.817 RESID 130 (V): C 177.714 177.714 177.225 0.489 RESID 130 (V): CA 65.409 65.409 65.858 -0.449 RESID 130 (V): CB 29.472 29.472 30.202 -0.730 RESID 130 (V): H 7.831 7.831 8.100 -0.269 RESID 131 (N): N 117.212 117.212 118.236 -1.024 RESID 131 (N): C 178.775 178.775 177.400 1.375 RESID 131 (N): CA 54.644 54.644 56.534 -1.890 RESID 131 (N): CB 36.265 36.265 38.553 -2.288 RESID 131 (N): H 8.374 8.374 8.086 0.288 RESID 132 (E): N 118.393 118.393 118.221 0.172 RESID 132 (E): C 179.097 179.097 177.919 1.178 RESID 132 (E): CA 57.978 57.978 57.757 0.221 RESID 132 (E): CB 27.372 27.372 29.361 -1.989 RESID 132 (E): H 7.226 7.226 8.002 -0.776 RESID 133 (L): N 120.835 120.835 118.944 1.891 RESID 133 (L): C 178.016 178.016 176.321 1.695 RESID 133 (L): CA 56.802 56.802 55.587 1.215 RESID 133 (L): CB 39.781 39.781 41.507 -1.726 RESID 133 (L): H 7.467 7.467 6.834 0.633 RESID 134 (F): N 112.847 112.847 116.513 -3.666 RESID 134 (F): C 176.258 176.258 177.143 -0.885 RESID 134 (F): CA 56.539 56.539 55.792 0.747 RESID 134 (F): CB 37.863 37.863 39.919 -2.057 RESID 134 (F): H 6.926 6.926 8.061 -1.135 RESID 135 (R): N 123.664 123.664 121.901 1.763 RESID 135 (R): C 176.957 176.957 176.671 0.286 RESID 135 (R): CA 58.937 58.937 59.219 -0.283 RESID 135 (R): CB 28.011 28.011 30.042 -2.031 RESID 135 (R): H 7.144 7.144 7.759 -0.615 RESID 136 (D): N 116.448 116.448 114.739 1.709 RESID 136 (D): C 175.339 175.339 175.517 -0.178 RESID 136 (D): CA 53.343 53.343 53.217 0.126 RESID 136 (D): CB 39.598 39.598 41.780 -2.182 RESID 136 (D): H 8.607 8.607 8.017 0.590 RESID 137 (G): N 108.506 108.506 108.812 -0.306 RESID 137 (G): C 172.324 172.324 172.988 -0.664 RESID 137 (G): CA 42.795 42.795 45.149 -2.354 RESID 137 (G): H 7.468 7.468 7.678 -0.210 RESID 138 (V): N 120.519 120.519 122.682 -2.163 RESID 138 (V): C 174.160 174.160 173.322 0.838 RESID 138 (V): CA 61.893 61.893 61.908 -0.015 RESID 138 (V): CB 30.808 30.808 31.327 -0.519 RESID 138 (V): H 8.181 8.181 7.416 0.765 RESID 139 (N): N 115.573 115.573 125.131 -9.558 RESID 139 (N): C 174.959 174.959 176.131 -1.172 RESID 139 (N): CA 51.025 51.025 52.658 -1.633 RESID 139 (N): CB 38.639 38.639 38.778 -0.139 RESID 139 (N): H 6.261 6.261 8.364 -2.103 RESID 140 (W): N 118.231 118.231 125.463 -7.232 RESID 140 (W): C 177.976 177.976 178.097 -0.121 RESID 140 (W): CA 60.135 60.135 59.084 1.051 RESID 140 (W): CB 29.609 29.609 28.592 1.017 RESID 140 (W): H 8.413 8.413 8.313 0.100 RESID 141 (G): N 106.238 106.238 107.473 -1.235 RESID 141 (G): C 177.297 177.297 176.038 1.259 RESID 141 (G): CA 46.471 46.471 46.267 0.204 RESID 141 (G): H 8.494 8.494 8.351 0.143 RESID 142 (R): N 121.156 121.156 123.003 -1.847 RESID 142 (R): C 177.457 177.457 178.238 -0.781 RESID 142 (R): CA 57.498 57.498 57.598 -0.100 RESID 142 (R): CB 29.609 29.609 29.881 -0.272 RESID 142 (R): H 8.104 8.104 7.528 0.576 RESID 143 (I): N 120.888 120.888 120.272 0.616 RESID 143 (I): C 177.756 177.756 176.439 1.317 RESID 143 (I): CA 65.889 65.889 65.232 0.657 RESID 143 (I): CB 35.603 35.603 37.928 -2.325 RESID 143 (I): H 7.696 7.696 8.706 -1.010 RESID 144 (V): N 120.958 120.958 118.672 2.286 RESID 144 (V): C 177.557 177.557 177.747 -0.190 RESID 144 (V): CA 67.088 67.088 66.215 0.873 RESID 144 (V): CB 30.089 30.089 30.768 -0.679 RESID 144 (V): H 8.229 8.229 7.748 0.481 RESID 145 (A): N 121.229 121.229 122.533 -1.304 RESID 145 (A): C 177.999 177.999 179.262 -1.263 RESID 145 (A): CA 54.062 54.062 54.472 -0.410 RESID 145 (A): CB 16.983 16.983 17.827 -0.844 RESID 145 (A): H 7.579 7.579 7.159 0.420 RESID 146 (F): N 119.338 119.338 118.109 1.229 RESID 146 (F): C 179.432 179.432 177.674 1.758 RESID 146 (F): CA 61.169 61.169 60.571 0.598 RESID 146 (F): CB 37.863 37.863 38.499 -0.636 RESID 146 (F): H 7.985 7.985 8.312 -0.327 RESID 147 (F): N 119.900 119.900 118.361 1.539 RESID 147 (F): C 177.399 177.399 178.359 -0.960 RESID 147 (F): CA 59.119 59.119 61.961 -2.842 RESID 147 (F): CB 39.438 39.438 38.272 1.166 RESID 147 (F): H 7.824 7.824 8.582 -0.758 RESID 148 (S): N 114.725 114.725 115.404 -0.679 RESID 148 (S): C 177.357 177.357 176.726 0.631 RESID 148 (S): CA 63.115 63.115 61.234 1.881 RESID 148 (S): CB 61.893 61.893 62.779 -0.886 RESID 148 (S): H 8.423 8.423 7.667 0.756 RESID 149 (F): N 124.361 124.361 120.072 4.289 RESID 149 (F): C 176.338 176.338 177.691 -1.353 RESID 149 (F): CA 59.336 59.336 60.051 -0.715 RESID 149 (F): CB 37.281 37.281 38.453 -1.172 RESID 149 (F): H 9.097 9.097 7.792 1.305 RESID 150 (G): N 105.935 105.935 105.700 0.235 RESID 150 (G): C 176.398 176.398 175.466 0.932 RESID 150 (G): CA 47.030 47.030 45.483 1.547 RESID 150 (G): H 7.937 7.937 7.979 -0.042 RESID 151 (G): N 107.449 107.449 109.447 -1.998 RESID 151 (G): C 174.300 174.300 175.516 -1.216 RESID 151 (G): CA 46.950 46.950 45.732 1.218 RESID 151 (G): H 8.803 8.803 8.307 0.496 RESID 152 (A): N 124.384 124.384 125.254 -0.870 RESID 152 (A): C 177.636 177.636 178.638 -1.002 RESID 152 (A): CA 54.142 54.142 54.988 -0.846 RESID 152 (A): CB 17.063 17.063 18.465 -1.403 RESID 152 (A): H 8.232 8.232 8.301 -0.069 RESID 153 (L): N 118.871 118.871 117.187 1.684 RESID 153 (L): C 179.937 179.937 178.166 1.771 RESID 153 (L): CA 56.588 56.588 57.240 -0.652 RESID 153 (L): CB 40.660 40.660 41.284 -0.624 RESID 153 (L): H 8.159 8.159 7.516 0.643 RESID 154 (C): N 118.554 118.554 116.917 1.637 RESID 154 (C): C 177.332 177.332 176.398 0.934 RESID 154 (C): CA 60.296 60.296 61.740 -1.444 RESID 154 (C): CB 25.237 25.237 26.648 -1.411 RESID 154 (C): H 8.049 8.049 7.827 0.222 RESID 155 (V): N 118.474 118.474 119.623 -1.149 RESID 155 (V): C 175.723 175.723 177.778 -2.055 RESID 155 (V): CA 66.129 66.129 65.693 0.436 RESID 155 (V): CB 30.728 30.728 31.251 -0.523 RESID 155 (V): H 8.016 8.016 7.457 0.559 RESID 156 (E): N 119.114 119.114 119.629 -0.515 RESID 156 (E): C 178.036 178.036 179.343 -1.307 RESID 156 (E): CA 61.278 61.278 59.137 2.141 RESID 156 (E): CB 27.452 27.452 30.146 -2.694 RESID 156 (E): H 8.025 8.025 7.827 0.198 RESID 157 (S): N 113.391 113.391 116.998 -3.607 RESID 157 (S): C 175.299 175.299 177.031 -1.732 RESID 157 (S): CA 62.373 62.373 62.117 0.257 RESID 157 (S): CB 60.854 60.854 63.276 -2.422 RESID 157 (S): H 7.629 7.629 8.817 -1.188 RESID 158 (V): N 120.493 120.493 120.751 -0.258 RESID 158 (V): C 173.977 173.977 175.646 -1.669 RESID 158 (V): CA 65.729 65.729 64.684 1.045 RESID 158 (V): CB 29.609 29.609 31.777 -2.168 RESID 158 (V): H 7.374 7.374 8.015 -0.641 RESID 159 (D): N 123.215 123.215 117.508 5.707 RESID 159 (D): C 177.696 177.696 177.271 0.425 RESID 159 (D): CA 56.619 56.619 55.155 1.464 RESID 159 (D): CB 39.918 39.918 41.187 -1.269 RESID 159 (D): H 8.309 8.309 7.705 0.604 RESID 160 (K): N 115.648 115.648 118.088 -2.440 RESID 160 (K): C 174.839 174.839 177.102 -2.263 RESID 160 (K): CA 55.101 55.101 57.504 -2.403 RESID 160 (K): CB 30.488 30.488 34.242 -3.755 RESID 160 (K): H 7.541 7.541 7.627 -0.086 RESID 161 (E): N 113.911 113.911 117.454 -3.543 RESID 161 (E): C 175.781 175.781 176.405 -0.624 RESID 161 (E): CA 56.779 56.779 57.504 -0.725 RESID 161 (E): CB 25.054 25.054 32.363 -7.309 RESID 161 (E): H 7.842 7.842 8.000 -0.158 RESID 162 (M): N 118.882 118.882 111.816 7.066 RESID 162 (M): C 176.597 176.597 173.894 2.703 RESID 162 (M): CA 52.646 52.646 57.406 -4.760 RESID 162 (M): CB 30.488 30.488 33.980 -3.492 RESID 162 (M): H 8.420 8.420 8.175 0.245 RESID 163 (Q): N 119.366 119.366 115.895 3.471 RESID 163 (Q): C 177.397 177.397 174.970 2.427 RESID 163 (Q): CA 59.176 59.176 55.883 3.292 RESID 163 (Q): CB 26.093 26.093 28.646 -2.553 RESID 163 (Q): H 8.615 8.615 8.042 0.573 RESID 164 (V): N 116.957 116.957 120.610 -3.653 RESID 164 (V): C 175.459 175.459 175.478 -0.019 RESID 164 (V): CA 62.852 62.852 64.105 -1.253 RESID 164 (V): CB 30.089 30.089 31.223 -1.134 RESID 164 (V): H 7.938 7.938 8.379 -0.441 RESID 165 (L): N 117.124 117.124 117.640 -0.516 RESID 165 (L): C 177.714 177.714 178.371 -0.657 RESID 165 (L): CA 55.683 55.683 56.867 -1.184 RESID 165 (L): CB 39.678 39.678 41.838 -2.160 RESID 165 (L): H 7.741 7.741 8.001 -0.260 RESID 166 (V): N 119.434 119.434 120.018 -0.584 RESID 166 (V): C 176.817 176.817 178.314 -1.497 RESID 166 (V): CA 66.848 66.848 66.878 -0.030 RESID 166 (V): CB 29.370 29.370 30.989 -1.619 RESID 166 (V): H 7.342 7.342 8.480 -1.138 RESID 167 (S): N 110.775 110.775 115.492 -4.717 RESID 167 (S): C 176.737 176.737 176.721 0.016 RESID 167 (S): CA 60.215 60.215 61.696 -1.481 RESID 167 (S): CB 61.654 61.654 62.972 -1.318 RESID 167 (S): H 8.099 8.099 7.784 0.315 RESID 168 (R): N 122.916 122.916 122.555 0.361 RESID 168 (R): C 175.439 175.439 178.658 -3.219 RESID 168 (R): CA 60.615 60.615 58.714 1.901 RESID 168 (R): CB 28.011 28.011 29.717 -1.706 RESID 168 (R): H 6.596 6.596 7.546 -0.950 RESID 169 (I): N 118.335 118.335 120.712 -2.377 RESID 169 (I): C 177.779 177.779 177.966 -0.187 RESID 169 (I): CA 64.131 64.131 65.830 -1.699 RESID 169 (I): CB 36.961 36.961 37.857 -0.896 RESID 169 (I): H 7.928 7.928 8.617 -0.689 RESID 170 (A): N 119.271 119.271 121.919 -2.648 RESID 170 (A): C 179.195 179.195 179.319 -0.124 RESID 170 (A): CA 53.902 53.902 55.386 -1.484 RESID 170 (A): CB 16.824 16.824 18.005 -1.181 RESID 170 (A): H 7.672 7.672 8.748 -1.076 RESID 171 (A): N 120.393 120.393 121.733 -1.340 RESID 171 (A): C 180.833 180.833 179.211 1.622 RESID 171 (A): CA 54.142 54.142 54.479 -0.337 RESID 171 (A): CB 16.504 16.504 18.457 -1.954 RESID 171 (A): H 7.258 7.258 7.743 -0.485 RESID 172 (W): N 121.501 121.501 118.813 2.688 RESID 172 (W): C 179.350 179.350 178.881 0.469 RESID 172 (W): CA 57.019 57.019 58.660 -1.641 RESID 172 (W): CB 27.292 27.292 28.864 -1.572 RESID 172 (W): H 8.936 8.936 8.090 0.846 RESID 173 (M): N 117.211 117.211 117.540 -0.329 RESID 173 (M): C 176.158 176.158 178.844 -2.686 RESID 173 (M): CA 60.238 60.238 58.361 1.877 RESID 173 (M): CB 28.833 28.833 32.056 -3.223 RESID 173 (M): H 8.885 8.885 8.686 0.199 RESID 174 (A): N 120.901 120.901 121.505 -0.604 RESID 174 (A): C 178.875 178.875 179.635 -0.760 RESID 174 (A): CA 54.861 54.861 55.318 -0.457 RESID 174 (A): CB 16.687 16.687 18.375 -1.688 RESID 174 (A): H 8.206 8.206 8.295 -0.089 RESID 175 (T): N 116.591 116.591 113.624 2.967 RESID 175 (T): C 174.782 174.782 176.703 -1.921 RESID 175 (T): CA 66.209 66.209 65.980 0.229 RESID 175 (T): CB 68.046 68.046 69.175 -1.129 RESID 175 (T): H 8.530 8.530 7.946 0.584 RESID 176 (Y): N 123.375 123.375 123.923 -0.548 RESID 176 (Y): C 179.255 179.255 177.265 1.990 RESID 176 (Y): CA 62.373 62.373 60.858 1.515 RESID 176 (Y): CB 37.863 37.863 38.838 -0.975 RESID 176 (Y): H 8.822 8.822 8.669 0.153 RESID 177 (L): N 119.511 119.511 118.519 0.992 RESID 177 (L): C 177.979 177.979 178.530 -0.551 RESID 177 (L): CA 58.457 58.457 58.408 0.049 RESID 177 (L): CB 41.276 41.276 41.401 -0.125 RESID 177 (L): H 8.759 8.759 8.771 -0.012 RESID 178 (N): N 117.233 117.233 116.239 0.994 RESID 178 (N): C 176.021 176.021 177.477 -1.456 RESID 178 (N): CA 55.843 55.843 55.218 0.625 RESID 178 (N): CB 38.103 38.103 38.776 -0.673 RESID 178 (N): H 8.333 8.333 7.760 0.573 RESID 179 (D): N 115.264 115.264 119.179 -3.915 RESID 179 (D): C 177.557 177.557 177.263 0.294 RESID 179 (D): CA 55.900 55.900 57.003 -1.103 RESID 179 (D): CB 39.279 39.279 41.408 -2.129 RESID 179 (D): H 8.451 8.451 8.155 0.296 RESID 180 (H): N 111.728 111.728 112.954 -1.226 RESID 180 (H): C 175.479 175.479 174.450 1.029 RESID 180 (H): CA 55.421 55.421 55.634 -0.213 RESID 180 (H): CB 29.609 29.609 31.747 -2.138 RESID 180 (H): H 8.073 8.073 7.707 0.366 RESID 181 (L): N 116.833 116.833 121.658 -4.825 RESID 181 (L): C 176.160 176.160 177.949 -1.789 RESID 181 (L): CA 55.021 55.021 56.117 -1.096 RESID 181 (L): CB 41.756 41.756 41.551 0.205 RESID 181 (L): H 7.183 7.183 7.861 -0.678 RESID 182 (E): N 121.364 121.364 121.811 -0.447 RESID 182 (E): CA 61.014 61.014 61.671 -0.657 RESID 182 (E): CB 25.956 25.956 28.083 -2.127 RESID 182 (E): H 8.596 8.596 8.255 0.341 RESID 184 (W): N 117.804 117.804 120.013 -2.209 RESID 184 (W): C 179.217 179.217 178.700 0.517 RESID 184 (W): CA 65.672 65.672 60.032 5.640 RESID 184 (W): CB 29.073 29.073 29.666 -0.593 RESID 184 (W): H 7.070 7.070 7.317 -0.247 RESID 185 (I): N 121.825 121.825 118.566 3.259 RESID 185 (I): C 178.655 178.655 178.000 0.655 RESID 185 (I): CA 65.272 65.272 65.819 -0.547 RESID 185 (I): CB 35.945 35.945 37.669 -1.724 RESID 185 (I): H 8.396 8.396 8.352 0.044 RESID 186 (Q): N 116.489 116.489 118.598 -2.109 RESID 186 (Q): C 179.035 179.035 178.579 0.456 RESID 186 (Q): CA 57.818 57.818 59.128 -1.310 RESID 186 (Q): CB 26.813 26.813 28.647 -1.834 RESID 186 (Q): H 8.374 8.374 7.796 0.578 RESID 187 (E): N 118.764 118.764 119.117 -0.353 RESID 187 (E): C 176.458 176.458 178.714 -2.256 RESID 187 (E): CA 57.019 57.019 58.424 -1.405 RESID 187 (E): CB 28.411 28.411 29.709 -1.298 RESID 187 (E): H 7.515 7.515 8.154 -0.639 RESID 188 (N): N 116.561 116.561 116.364 0.197 RESID 188 (N): C 173.620 173.620 176.061 -2.441 RESID 188 (N): CA 52.863 52.863 55.498 -2.635 RESID 188 (N): CB 36.721 36.721 39.251 -2.530 RESID 188 (N): H 7.092 7.092 8.627 -1.535 RESID 189 (G): N 104.897 104.897 103.446 1.451 RESID 189 (G): C 175.658 175.658 173.274 2.384 RESID 189 (G): CA 44.792 44.792 44.828 -0.036 RESID 189 (G): H 7.339 7.339 7.362 -0.023 RESID 190 (G): N 108.292 108.292 107.928 0.364 RESID 190 (G): C 173.021 173.021 174.517 -1.496 RESID 190 (G): CA 43.354 43.354 44.452 -1.098 RESID 190 (G): H 8.462 8.462 7.600 0.862 RESID 191 (W): N 118.031 118.031 122.314 -4.283 RESID 191 (W): C 178.136 178.136 177.456 0.680 RESID 191 (W): CA 59.416 59.416 60.419 -1.003 RESID 191 (W): CB 28.650 28.650 29.717 -1.067 RESID 191 (W): H 8.673 8.673 8.664 0.009 RESID 192 (D): N 117.298 117.298 116.853 0.445 RESID 192 (D): C 179.058 179.058 178.398 0.660 RESID 192 (D): CA 56.859 56.859 58.060 -1.201 RESID 192 (D): CB 39.279 39.279 40.659 -1.380 RESID 192 (D): H 8.846 8.846 8.641 0.205 RESID 193 (T): N 116.061 116.061 116.900 -0.839 RESID 193 (T): C 174.979 174.979 176.141 -1.162 RESID 193 (T): CA 65.649 65.649 66.429 -0.780 RESID 193 (T): CB 67.327 67.327 68.869 -1.542 RESID 193 (T): H 7.431 7.431 7.378 0.053 RESID 194 (F): N 121.789 121.789 122.907 -1.118 RESID 194 (F): C 176.418 176.418 176.367 0.051 RESID 194 (F): CA 61.014 61.014 60.292 0.722 RESID 194 (F): CB 36.881 36.881 38.290 -1.409 RESID 194 (F): H 6.527 6.527 8.706 -2.179 RESID 195 (V): N 116.988 116.988 116.878 0.110 RESID 195 (V): C 178.078 178.078 177.829 0.249 RESID 195 (V): CA 65.752 65.752 66.380 -0.628 RESID 195 (V): CB 30.488 30.488 30.889 -0.400 RESID 195 (V): H 7.747 7.747 7.781 -0.034 RESID 196 (E): N 120.171 120.171 120.942 -0.771 RESID 196 (E): C 177.976 177.976 178.801 -0.825 RESID 196 (E): CA 58.320 58.320 59.644 -1.324 RESID 196 (E): CB 28.673 28.673 29.406 -0.733 RESID 196 (E): H 7.497 7.497 8.144 -0.647 RESID 197 (L): N 117.210 117.210 116.326 0.884 RESID 197 (L): C 178.376 178.376 178.858 -0.482 RESID 197 (L): CA 55.900 55.900 57.684 -1.784 RESID 197 (L): CB 42.395 42.395 41.357 1.038 RESID 197 (L): H 7.626 7.626 7.880 -0.254 RESID 198 (Y): N 115.681 115.681 121.051 -5.370 RESID 198 (Y): C 176.577 176.577 177.071 -0.494 RESID 198 (Y): CA 58.377 58.377 59.725 -1.348 RESID 198 (Y): CB 37.521 37.521 38.395 -0.875 RESID 198 (Y): H 8.081 8.081 7.986 0.095 RESID 199 (G): N 108.201 108.201 104.517 3.684 RESID 199 (G): C 173.640 173.640 174.363 -0.723 RESID 199 (G): CA 44.553 44.553 44.724 -0.171 RESID 199 (G): H 8.032 8.032 7.728 0.304 RESID 200 (N): N 118.385 118.385 116.467 1.918 RESID 200 (N): C 175.081 175.081 174.839 0.242 RESID 200 (N): CA 52.784 52.784 54.230 -1.446 RESID 200 (N): CB 37.441 37.441 37.502 -0.061 RESID 200 (N): H 8.300 8.300 8.104 0.196 RESID 201 (N): N 118.772 118.772 117.396 1.376 RESID 201 (N): C 175.239 175.239 175.020 0.219 RESID 201 (N): CA 55.660 55.660 54.178 1.482 RESID 201 (N): CB 37.441 37.441 39.538 -2.097 RESID 201 (N): H 8.351 8.351 8.050 0.301 RESID 202 (A): N 123.312 123.312 122.005 1.307 RESID 202 (A): C 178.056 178.056 175.846 2.210 RESID 202 (A): CA 52.384 52.384 52.829 -0.445 RESID 202 (A): CB 17.543 17.543 18.762 -1.219 RESID 202 (A): H 8.096 8.096 8.230 -0.134 RESID 203 (A): N 121.596 121.596 122.007 -0.411 RESID 203 (A): C 178.056 178.056 177.191 0.865 RESID 203 (A): CA 52.224 52.224 51.891 0.333 RESID 203 (A): CB 17.303 17.303 18.863 -1.560 RESID 203 (A): H 8.048 8.048 8.085 -0.037 RESID 204 (A): N 122.138 122.138 120.137 2.001 RESID 204 (A): C 178.516 178.516 177.105 1.411 RESID 204 (A): CA 52.384 52.384 52.242 0.142 RESID 204 (A): CB 17.303 17.303 18.286 -0.983 RESID 204 (A): H 7.948 7.948 7.819 0.129 RESID 205 (E): N 118.578 118.578 119.275 -0.697 RESID 205 (E): C 177.137 177.137 176.169 0.968 RESID 205 (E): CA 56.699 56.699 56.404 0.295 RESID 205 (E): CB 28.411 28.411 29.841 -1.431 RESID 205 (E): H 8.204 8.204 7.909 0.295 RESID 206 (S): N 115.312 115.312 116.930 -1.618 RESID 206 (S): C 174.719 174.719 175.614 -0.895 RESID 206 (S): CA 58.377 58.377 60.443 -2.066 RESID 206 (S): CB 62.373 62.373 63.778 -1.405 RESID 206 (S): H 8.045 8.045 8.533 -0.488 RESID 207 (R): N 121.799 121.799 118.299 3.500 RESID 207 (R): C 175.978 175.978 175.068 0.910 RESID 207 (R): CA 55.740 55.740 57.016 -1.276 RESID 207 (R): CB 28.571 28.571 30.886 -2.315 RESID 207 (R): H 7.999 7.999 8.408 -0.409 RESID 208 (K): N 121.165 121.165 119.276 1.889 RESID 208 (K): C 177.157 177.157 176.250 0.907 RESID 208 (K): CA 56.220 56.220 56.941 -0.721 RESID 208 (K): CB 31.128 31.128 31.480 -0.351 RESID 208 (K): H 8.164 8.164 8.425 -0.261 RESID 209 (G): N 109.505 109.505 107.339 2.166 RESID 209 (G): C 173.900 173.900 173.998 -0.098 RESID 209 (G): CA 44.553 44.553 45.726 -1.173 RESID 209 (G): H 8.342 8.342 8.160 0.182 RESID 210 (Q): N 119.207 119.207 118.182 1.025 RESID 210 (Q): C 176.877 176.877 176.390 0.487 RESID 210 (Q): CA 55.101 55.101 55.523 -0.422 RESID 210 (Q): CB 28.011 28.011 30.165 -2.154 RESID 210 (Q): H 8.060 8.060 7.853 0.207 RESID 211 (E): N 121.150 121.150 117.411 3.739 RESID 211 (E): C 175.741 175.741 176.003 -0.262 RESID 211 (E): CA 56.300 56.300 58.305 -2.005 RESID 211 (E): CB 28.913 28.913 29.069 -0.156 RESID 211 (E): H 8.517 8.517 8.829 -0.312 N HA C CA CB H RESID 4 (M): -3.809 ----- 1.306 0.200 -3.708 -0.662 RESID 5 (S): 2.116 ----- -0.830 -1.278 -0.333 -0.271 RESID 6 (Q): 2.652 ----- 0.717 0.603 1.412 -0.259 RESID 7 (S): 0.398 ----- 0.167 -5.130 -1.403 0.285 RESID 8 (N): 0.172 ----- 0.205 -2.749 -1.605 -0.166 RESID 9 (R): -1.355 ----- -0.622 -0.676 1.067 -0.045 RESID 10 (E): 0.597 ----- 1.910 -2.121 -2.429 0.293 RESID 11 (L): -3.481 ----- 0.314 -0.716 -1.995 -0.303 RESID 12 (V): -0.679 ----- -0.607 0.347 -1.263 -0.281 RESID 13 (V): 1.969 ----- 0.822 0.255 -2.191 0.504 RESID 14 (D): -2.430 ----- -1.490 0.385 1.711 0.113 RESID 15 (F): -1.159 ----- 0.281 1.532 -0.317 -0.185 RESID 16 (L): -3.680 ----- -3.034 -1.337 -1.728 1.014 RESID 17 (S): -1.016 ----- 0.581 1.081 -0.955 0.346 RESID 18 (Y): 2.738 ----- 0.117 -1.581 -1.410 -0.452 RESID 19 (K): 0.127 ----- 1.491 -3.115 -3.245 0.672 RESID 20 (L): 0.855 ----- 0.750 0.286 -2.904 1.085 RESID 21 (S): 1.829 ----- 0.994 -0.711 -0.771 -0.249 RESID 22 (Q): 1.839 ----- -0.078 -0.606 -1.653 -0.064 RESID 23 (K): 0.537 ----- -0.646 -2.424 -2.646 -0.422 RESID 24 (G): -3.900 ----- -1.186 -1.708 ----- -0.248 RESID 25 (Y): -1.656 ----- -1.219 1.275 2.029 -0.294 RESID 26 (S): -4.679 ----- -2.287 -5.383 0.999 -0.350 RESID 27 (W): 4.616 ----- -4.432 -2.079 -0.059 0.270 RESID 28 (S): -0.272 ----- -2.582 5.584 -0.634 -0.468 RESID 29 (Q): 0.877 ----- 2.626 -0.356 -0.986 -0.122 RESID 30 (F): -1.736 ----- 1.155 -1.574 2.348 -0.770 RESID 31 (S): 1.659 ----- -0.339 -1.565 0.899 -0.542 RESID 32 (D): 1.710 ----- -0.362 -1.257 -4.103 0.447 RESID 33 (V): 0.296 ----- 1.526 -1.944 -0.186 -0.448 RESID 34 (E): 3.696 ----- 0.602 -1.417 0.232 0.068 RESID 35 (E): 4.365 ----- 0.629 -1.536 0.154 -0.266 RESID 36 (N): 0.548 ----- 0.824 0.030 -1.979 0.194 RESID 37 (R): 3.014 ----- -0.183 -1.964 -1.455 0.226 RESID 38 (T): 2.893 ----- 0.271 -0.509 -0.465 -0.141 RESID 39 (E): 0.387 ----- -1.214 -0.919 -0.491 -0.055 RESID 40 (A): -3.669 ----- ----- -1.225 -1.944 0.022 RESID 42 (E): 0.790 ----- 1.641 0.475 -1.575 0.058 RESID 43 (G): -0.480 ----- 0.417 -0.151 ----- -0.189 RESID 44 (T): 0.166 ----- 0.889 -1.157 -1.544 -0.145 RESID 45 (E): 1.002 ----- 1.636 0.176 -0.405 0.010 RESID 46 (S): 0.536 ----- 0.775 0.369 -1.417 -0.203 RESID 47 (E): -0.094 ----- 1.063 -0.957 -2.339 0.480 RESID 48 (M): 1.220 ----- 0.378 0.064 -3.280 -0.310 RESID 49 (E): -1.688 ----- -0.344 -2.204 -1.257 -0.419 RESID 50 (T): 7.487 ----- ----- -0.333 -0.076 0.266 RESID 52 (S): 0.126 ----- -0.484 -1.819 -0.681 -0.135 RESID 53 (A): 2.989 ----- 1.257 -0.523 -1.518 0.746 RESID 54 (I): -1.393 ----- -1.295 -0.872 -1.545 -0.507 RESID 55 (N): 4.924 ----- 0.542 0.259 -2.426 0.594 RESID 56 (G): -0.142 ----- -0.837 -1.032 ----- -0.487 RESID 57 (N): -0.160 ----- ----- 6.714 -2.605 0.081 RESID 59 (S): -3.255 ----- -0.019 0.112 -1.641 -0.013 RESID 60 (W): 1.278 ----- 1.063 -0.931 -1.608 0.769 RESID 61 (H): 8.731 ----- 1.796 0.090 1.609 0.152 RESID 62 (L): 3.610 ----- 0.150 -2.096 -2.195 -0.445 RESID 63 (A): 3.281 ----- 3.856 -0.162 -3.129 0.309 RESID 64 (D): -2.268 ----- 0.557 -1.307 -0.650 -0.456 RESID 65 (S): 1.255 ----- ----- -0.228 -2.772 0.331 RESID 67 (A): 3.007 ----- -0.351 -0.904 -0.511 0.464 RESID 68 (V): 3.181 ----- ----- -1.552 0.385 -0.194 RESID 69 (N): -1.176 ----- 0.714 0.766 -1.721 0.156 RESID 70 (G): -2.253 ----- 4.397 -0.823 ----- 0.222 RESID 71 (A): -3.886 ----- -0.733 -0.120 -2.986 -0.266 RESID 72 (T): 0.474 ----- 1.306 -0.718 -2.228 -0.169 RESID 73 (G): -1.174 ----- 3.317 -0.766 ----- -0.354 RESID 74 (H): 0.469 ----- 0.747 1.342 -1.909 -0.353 RESID 75 (S): 0.913 ----- -0.488 0.209 -0.409 0.357 RESID 76 (S): 0.922 ----- 1.036 0.141 -1.480 0.024 RESID 77 (S): 0.147 ----- -0.726 -2.203 -1.618 0.357 RESID 78 (L): 3.095 ----- -0.390 -1.381 0.700 0.375 RESID 79 (D): 0.964 ----- -0.152 -3.807 -0.132 -0.796 RESID 80 (A): 3.765 ----- -3.062 -1.308 0.237 -0.280 RESID 81 (R): 3.346 ----- -0.584 3.106 1.008 -0.063 RESID 82 (E): 6.210 ----- 0.895 -1.263 0.148 -0.231 RESID 83 (V): 7.709 ----- 1.231 0.508 -3.951 1.153 RESID 84 (I): 8.005 ----- ----- 0.014 -0.281 0.348 RESID 86 (M): 4.391 ----- 0.170 -0.130 -2.905 -0.117 RESID 87 (A): 2.585 ----- -0.094 -2.909 -2.786 0.246 RESID 88 (A): 1.878 ----- -0.145 3.006 -1.063 0.050 RESID 89 (V): 0.307 ----- 1.069 -2.038 0.388 0.343 RESID 90 (K): 4.088 ----- -2.098 -0.788 -4.079 0.755 RESID 91 (Q): -4.352 ----- -0.985 -1.444 -1.394 -0.231 RESID 92 (A): -2.821 ----- 0.157 -0.675 -1.617 0.127 RESID 93 (L): 1.913 ----- -0.364 -0.178 -0.756 0.936 RESID 94 (R): -1.444 ----- -0.669 1.012 -1.233 0.086 RESID 95 (E): -3.837 ----- 1.043 -1.393 -1.735 -0.300 RESID 96 (A): 2.383 ----- 1.284 -0.467 -0.752 0.800 RESID 97 (G): 1.231 ----- 2.001 -1.257 ----- 0.678 RESID 98 (D): -0.836 ----- 0.194 -0.146 -1.950 -0.225 RESID 99 (E): -0.365 ----- 0.513 -5.926 -1.338 0.345 RESID 100 (F): 1.812 ----- 0.723 -4.505 1.187 0.524 RESID 101 (E): -3.813 ----- -1.277 -2.143 -1.293 -0.525 RESID 102 (L): -2.800 ----- ----- -0.981 -1.407 -0.856 RESID 103 (R): -1.819 ----- -1.073 0.513 0.659 -0.062 RESID 104 (Y): -2.504 ----- -1.663 1.340 -1.868 -0.607 RESID 105 (R): -0.506 ----- 0.596 -0.802 -1.485 -0.663 RESID 106 (R): -0.221 ----- 0.717 -0.002 -2.686 0.973 RESID 107 (A): 2.136 ----- -0.444 1.357 -0.450 -0.072 RESID 108 (F): 6.227 ----- 0.344 0.217 -0.819 0.163 RESID 109 (S): -2.007 ----- -0.348 -2.892 -1.782 -0.119 RESID 110 (D): -0.483 ----- 0.508 -1.050 -2.843 -0.473 RESID 111 (L): 0.437 ----- -0.001 -1.379 -0.908 -0.547 RESID 112 (T): -6.314 ----- 0.481 -1.424 -0.693 0.467 RESID 113 (S): -0.195 ----- 0.109 -0.601 -0.778 -0.024 RESID 114 (Q): -0.759 ----- 0.920 -0.031 -1.269 0.018 RESID 115 (L): 1.772 ----- 0.537 -0.856 -2.085 -0.086 RESID 116 (H): 3.080 ----- -0.486 -1.291 -1.488 0.399 RESID 117 (I): 8.500 ----- 0.117 -1.331 2.377 0.146 RESID 118 (T): 1.486 ----- ----- -5.771 -4.855 0.360 RESID 120 (G): 2.029 ----- 4.553 -0.911 ----- 0.005 RESID 121 (T): -2.882 ----- 2.878 -1.813 -4.849 -0.601 RESID 122 (A): -1.592 ----- -1.120 0.151 -0.614 0.426 RESID 123 (Y): 0.627 ----- -1.350 -1.380 -1.389 -0.240 RESID 124 (Q): -3.102 ----- -0.122 -0.739 -1.283 -0.212 RESID 125 (S): -0.462 ----- 3.151 0.701 -1.815 -0.546 RESID 126 (F): -10.065 ----- -1.796 1.251 -0.658 -1.188 RESID 127 (E): 1.169 ----- -2.013 -2.158 0.122 0.313 RESID 128 (Q): -3.719 ----- 0.103 -0.771 -1.831 0.057 RESID 129 (V): -1.447 ----- -0.267 -1.160 -0.493 -0.631 RESID 130 (V): 0.817 ----- 0.489 -0.449 -0.730 -0.269 RESID 131 (N): -1.024 ----- 1.375 -1.890 -2.288 0.288 RESID 132 (E): 0.172 ----- 1.178 0.221 -1.989 -0.776 RESID 133 (L): 1.891 ----- 1.695 1.215 -1.726 0.633 RESID 134 (F): -3.666 ----- -0.885 0.747 -2.057 -1.135 RESID 135 (R): 1.763 ----- 0.286 -0.283 -2.031 -0.615 RESID 136 (D): 1.709 ----- -0.178 0.126 -2.182 0.590 RESID 137 (G): -0.306 ----- -0.664 -2.354 ----- -0.210 RESID 138 (V): -2.163 ----- 0.838 -0.015 -0.519 0.765 RESID 139 (N): -9.558 ----- -1.172 -1.633 -0.139 -2.103 RESID 140 (W): -7.232 ----- -0.121 1.051 1.017 0.100 RESID 141 (G): -1.235 ----- 1.259 0.204 ----- 0.143 RESID 142 (R): -1.847 ----- -0.781 -0.100 -0.272 0.576 RESID 143 (I): 0.616 ----- 1.317 0.657 -2.325 -1.010 RESID 144 (V): 2.286 ----- -0.190 0.873 -0.679 0.481 RESID 145 (A): -1.304 ----- -1.263 -0.410 -0.844 0.420 RESID 146 (F): 1.229 ----- 1.758 0.598 -0.636 -0.327 RESID 147 (F): 1.539 ----- -0.960 -2.842 1.166 -0.758 RESID 148 (S): -0.679 ----- 0.631 1.881 -0.886 0.756 RESID 149 (F): 4.289 ----- -1.353 -0.715 -1.172 1.305 RESID 150 (G): 0.235 ----- 0.932 1.547 ----- -0.042 RESID 151 (G): -1.998 ----- -1.216 1.218 ----- 0.496 RESID 152 (A): -0.870 ----- -1.002 -0.846 -1.403 -0.069 RESID 153 (L): 1.684 ----- 1.771 -0.652 -0.624 0.643 RESID 154 (C): 1.637 ----- 0.934 -1.444 -1.411 0.222 RESID 155 (V): -1.149 ----- -2.055 0.436 -0.523 0.559 RESID 156 (E): -0.515 ----- -1.307 2.141 -2.694 0.198 RESID 157 (S): -3.607 ----- -1.732 0.257 -2.422 -1.188 RESID 158 (V): -0.258 ----- -1.669 1.045 -2.168 -0.641 RESID 159 (D): 5.707 ----- 0.425 1.464 -1.269 0.604 RESID 160 (K): -2.440 ----- -2.263 -2.403 -3.755 -0.086 RESID 161 (E): -3.543 ----- -0.624 -0.725 -7.309 -0.158 RESID 162 (M): 7.066 ----- 2.703 -4.760 -3.492 0.245 RESID 163 (Q): 3.471 ----- 2.427 3.292 -2.553 0.573 RESID 164 (V): -3.653 ----- -0.019 -1.253 -1.134 -0.441 RESID 165 (L): -0.516 ----- -0.657 -1.184 -2.160 -0.260 RESID 166 (V): -0.584 ----- -1.497 -0.030 -1.619 -1.138 RESID 167 (S): -4.717 ----- 0.016 -1.481 -1.318 0.315 RESID 168 (R): 0.361 ----- -3.219 1.901 -1.706 -0.950 RESID 169 (I): -2.377 ----- -0.187 -1.699 -0.896 -0.689 RESID 170 (A): -2.648 ----- -0.124 -1.484 -1.181 -1.076 RESID 171 (A): -1.340 ----- 1.622 -0.337 -1.954 -0.485 RESID 172 (W): 2.688 ----- 0.469 -1.641 -1.572 0.846 RESID 173 (M): -0.329 ----- -2.686 1.877 -3.223 0.199 RESID 174 (A): -0.604 ----- -0.760 -0.457 -1.688 -0.089 RESID 175 (T): 2.967 ----- -1.921 0.229 -1.129 0.584 RESID 176 (Y): -0.548 ----- 1.990 1.515 -0.975 0.153 RESID 177 (L): 0.992 ----- -0.551 0.049 -0.125 -0.012 RESID 178 (N): 0.994 ----- -1.456 0.625 -0.673 0.573 RESID 179 (D): -3.915 ----- 0.294 -1.103 -2.129 0.296 RESID 180 (H): -1.226 ----- 1.029 -0.213 -2.138 0.366 RESID 181 (L): -4.825 ----- -1.789 -1.096 0.205 -0.678 RESID 182 (E): -0.447 ----- ----- -0.657 -2.127 0.341 RESID 184 (W): -2.209 ----- 0.517 5.640 -0.593 -0.247 RESID 185 (I): 3.259 ----- 0.655 -0.547 -1.724 0.044 RESID 186 (Q): -2.109 ----- 0.456 -1.310 -1.834 0.578 RESID 187 (E): -0.353 ----- -2.256 -1.405 -1.298 -0.639 RESID 188 (N): 0.197 ----- -2.441 -2.635 -2.530 -1.535 RESID 189 (G): 1.451 ----- 2.384 -0.036 ----- -0.023 RESID 190 (G): 0.364 ----- -1.496 -1.098 ----- 0.862 RESID 191 (W): -4.283 ----- 0.680 -1.003 -1.067 0.009 RESID 192 (D): 0.445 ----- 0.660 -1.201 -1.380 0.205 RESID 193 (T): -0.839 ----- -1.162 -0.780 -1.542 0.053 RESID 194 (F): -1.118 ----- 0.051 0.722 -1.409 -2.179 RESID 195 (V): 0.110 ----- 0.249 -0.628 -0.400 -0.034 RESID 196 (E): -0.771 ----- -0.825 -1.324 -0.733 -0.647 RESID 197 (L): 0.884 ----- -0.482 -1.784 1.038 -0.254 RESID 198 (Y): -5.370 ----- -0.494 -1.348 -0.875 0.095 RESID 199 (G): 3.684 ----- -0.723 -0.171 ----- 0.304 RESID 200 (N): 1.918 ----- 0.242 -1.446 -0.061 0.196 RESID 201 (N): 1.376 ----- 0.219 1.482 -2.097 0.301 RESID 202 (A): 1.307 ----- 2.210 -0.445 -1.219 -0.134 RESID 203 (A): -0.411 ----- 0.865 0.333 -1.560 -0.037 RESID 204 (A): 2.001 ----- 1.411 0.142 -0.983 0.129 RESID 205 (E): -0.697 ----- 0.968 0.295 -1.431 0.295 RESID 206 (S): -1.618 ----- -0.895 -2.066 -1.405 -0.488 RESID 207 (R): 3.500 ----- 0.910 -1.276 -2.315 -0.409 RESID 208 (K): 1.889 ----- 0.907 -0.721 -0.351 -0.261 RESID 209 (G): 2.166 ----- -0.098 -1.173 ----- 0.182 RESID 210 (Q): 1.025 ----- 0.487 -0.422 -2.154 0.207 RESID 211 (E): 3.739 ----- -0.262 -2.005 -0.156 -0.312 DATA CS_STAT_INFO N RMS: 2.923 ppm Count: 202 Average Difference: -0.195 +/- 2.924 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: 1.367 ppm Count: 192 Average Difference: -0.084 +/- 1.368 ppm DATA CS_STAT_INFO CA RMS: 1.733 ppm Count: 202 Average Difference: 0.574 +/- 1.640 ppm DATA CS_STAT_INFO CB RMS: 1.928 ppm Count: 187 Average Difference: 1.230 +/- 1.488 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 202 Average Difference: 0.035 +/- 0.536 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (H): N 117.497 117.497 118.406 -0.909 RESID 2 (H): CA 56.562 56.562 56.805 -0.243 RESID 2 (H): CB 38.023 38.023 31.651 6.372 RESID 2 (H): H 7.419 7.419 8.734 -1.315 RESID 4 (M): N 119.344 119.344 121.355 -2.011 RESID 4 (M): C 176.438 176.438 175.466 0.972 RESID 4 (M): CA 55.341 55.341 56.938 -1.597 RESID 4 (M): CB 29.313 29.313 33.502 -4.189 RESID 4 (M): H 8.115 8.115 8.712 -0.597 RESID 5 (S): N 116.171 116.171 112.389 3.782 RESID 5 (S): C 174.320 174.320 174.829 -0.509 RESID 5 (S): CA 57.898 57.898 58.242 -0.344 RESID 5 (S): CB 62.533 62.533 64.491 -1.958 RESID 5 (S): H 8.224 8.224 7.819 0.405 RESID 6 (Q): N 122.369 122.369 118.351 4.018 RESID 6 (Q): C 176.418 176.418 176.062 0.356 RESID 6 (Q): CA 55.900 55.900 56.435 -0.535 RESID 6 (Q): CB 28.810 28.810 29.702 -0.892 RESID 6 (Q): H 8.337 8.337 8.257 0.080 RESID 7 (S): N 116.584 116.584 117.594 -1.010 RESID 7 (S): C 175.859 175.859 176.029 -0.170 RESID 7 (S): CA 56.260 56.260 61.889 -5.629 RESID 7 (S): CB 61.916 61.916 63.042 -1.127 RESID 7 (S): H 8.221 8.221 8.490 -0.269 RESID 8 (N): N 119.373 119.373 118.869 0.504 RESID 8 (N): C 177.259 177.259 177.480 -0.221 RESID 8 (N): CA 53.207 53.207 55.433 -2.226 RESID 8 (N): CB 36.664 36.664 38.535 -1.871 RESID 8 (N): H 8.375 8.375 8.693 -0.318 RESID 9 (R): N 119.039 119.039 119.958 -0.919 RESID 9 (R): C 176.977 176.977 177.138 -0.161 RESID 9 (R): CA 58.006 58.006 58.751 -0.745 RESID 9 (R): CB 31.310 31.310 29.991 1.319 RESID 9 (R): H 7.815 7.815 8.327 -0.512 RESID 10 (E): N 117.158 117.158 117.900 -0.742 RESID 10 (E): C 179.475 179.475 177.187 2.288 RESID 10 (E): CA 55.497 55.497 57.120 -1.623 RESID 10 (E): CB 28.993 28.993 30.723 -1.730 RESID 10 (E): H 7.949 7.949 8.198 -0.249 RESID 11 (L): N 119.880 119.880 122.401 -2.521 RESID 11 (L): C 178.096 178.096 177.893 0.203 RESID 11 (L): CA 57.201 57.201 58.563 -1.362 RESID 11 (L): CB 39.918 39.918 41.977 -2.059 RESID 11 (L): H 7.807 7.807 7.701 0.106 RESID 12 (V): N 117.702 117.702 119.043 -1.341 RESID 12 (V): C 176.377 176.377 177.559 -1.182 RESID 12 (V): CA 67.088 67.088 66.749 0.339 RESID 12 (V): CB 30.968 30.968 32.085 -1.117 RESID 12 (V): H 7.690 7.690 7.835 -0.145 RESID 13 (V): N 116.258 116.258 115.357 0.901 RESID 13 (V): C 178.416 178.416 177.643 0.773 RESID 13 (V): CA 65.912 65.912 65.400 0.512 RESID 13 (V): CB 28.593 28.593 30.612 -2.019 RESID 13 (V): H 8.225 8.225 7.920 0.305 RESID 14 (D): N 120.362 120.362 122.535 -2.173 RESID 14 (D): C 177.040 177.040 178.410 -1.370 RESID 14 (D): CA 57.978 57.978 58.359 -0.381 RESID 14 (D): CB 42.258 42.258 40.685 1.573 RESID 14 (D): H 7.967 7.967 8.338 -0.371 RESID 15 (F): N 119.747 119.747 120.446 -0.699 RESID 15 (F): C 177.876 177.876 177.327 0.549 RESID 15 (F): CA 62.475 62.475 61.727 0.748 RESID 15 (F): CB 38.582 38.582 39.557 -0.975 RESID 15 (F): H 8.308 8.308 8.025 0.283 RESID 16 (L): N 116.203 116.203 120.423 -4.220 RESID 16 (L): C 175.618 175.618 179.075 -3.457 RESID 16 (L): CA 57.578 57.578 58.373 -0.795 RESID 16 (L): CB 40.340 40.340 42.206 -1.866 RESID 16 (L): H 8.718 8.718 7.699 1.019 RESID 17 (S): N 113.607 113.607 115.002 -1.395 RESID 17 (S): C 176.980 176.980 176.483 0.497 RESID 17 (S): CA 62.150 62.150 61.970 0.180 RESID 17 (S): CB 60.854 60.854 63.157 -2.303 RESID 17 (S): H 8.338 8.338 8.701 -0.363 RESID 18 (Y): N 124.591 124.591 124.005 0.586 RESID 18 (Y): C 177.996 177.996 177.089 0.907 RESID 18 (Y): CA 59.279 59.279 60.839 -1.560 RESID 18 (Y): CB 36.345 36.345 38.388 -2.043 RESID 18 (Y): H 8.228 8.228 8.546 -0.318 RESID 19 (K): N 119.761 119.761 119.862 -0.101 RESID 19 (K): C 179.841 179.841 178.819 1.022 RESID 19 (K): CA 56.083 56.083 59.085 -3.002 RESID 19 (K): CB 28.650 28.650 31.938 -3.288 RESID 19 (K): H 8.230 8.230 7.634 0.596 RESID 20 (L): N 118.077 118.077 119.563 -1.486 RESID 20 (L): C 179.654 179.654 178.912 0.742 RESID 20 (L): CA 57.978 57.978 57.864 0.114 RESID 20 (L): CB 39.438 39.438 41.892 -2.454 RESID 20 (L): H 8.534 8.534 7.366 1.168 RESID 21 (S): N 117.073 117.073 113.488 3.585 RESID 21 (S): C 178.204 178.204 176.245 1.959 RESID 21 (S): CA 60.375 60.375 60.752 -0.376 RESID 21 (S): CB 61.836 61.836 62.740 -0.904 RESID 21 (S): H 8.239 8.239 7.527 0.712 RESID 22 (Q): N 122.767 122.767 119.327 3.440 RESID 22 (Q): C 176.997 176.997 177.687 -0.690 RESID 22 (Q): CA 57.578 57.578 57.901 -0.323 RESID 22 (Q): CB 27.132 27.132 28.203 -1.071 RESID 22 (Q): H 7.632 7.632 7.732 -0.100 RESID 23 (K): N 116.016 116.016 117.058 -1.042 RESID 23 (K): C 175.419 175.419 177.341 -1.922 RESID 23 (K): CA 52.943 52.943 56.376 -3.433 RESID 23 (K): CB 31.048 31.048 33.010 -1.962 RESID 23 (K): H 7.167 7.167 7.608 -0.441 RESID 24 (G): N 105.329 105.329 104.864 0.465 RESID 24 (G): C 173.680 173.680 173.686 -0.006 RESID 24 (G): CA 44.313 44.313 44.618 -0.305 RESID 24 (G): H 7.504 7.504 7.320 0.184 RESID 25 (Y): N 119.528 119.528 117.897 1.631 RESID 25 (Y): C 174.779 174.779 172.687 2.092 RESID 25 (Y): CA 57.761 57.761 56.075 1.686 RESID 25 (Y): CB 39.301 39.301 40.217 -0.916 RESID 25 (Y): H 7.817 7.817 7.194 0.623 RESID 26 (S): N 115.815 115.815 117.642 -1.827 RESID 26 (S): C 173.860 173.860 174.236 -0.376 RESID 26 (S): CA 56.083 56.083 56.929 -0.846 RESID 26 (S): CB 63.275 63.275 64.677 -1.402 RESID 26 (S): H 8.475 8.475 8.631 -0.156 RESID 27 (W): N 126.476 126.476 118.195 8.281 RESID 27 (W): C 174.141 174.141 177.416 -3.275 RESID 27 (W): CA 58.400 58.400 57.622 0.778 RESID 27 (W): CB 29.210 29.210 30.265 -1.055 RESID 27 (W): H 8.720 8.720 7.909 0.811 RESID 28 (S): N 114.011 114.011 117.695 -3.684 RESID 28 (S): C 172.859 172.859 176.152 -3.293 RESID 28 (S): CA 66.186 66.186 61.493 4.693 RESID 28 (S): CB 61.996 61.996 62.224 -0.228 RESID 28 (S): H 8.034 8.034 7.354 0.680 RESID 29 (Q): N 120.138 120.138 118.532 1.606 RESID 29 (Q): C 177.250 177.250 177.321 -0.071 RESID 29 (Q): CA 55.170 55.170 57.060 -1.890 RESID 29 (Q): CB 28.339 28.339 29.437 -1.098 RESID 29 (Q): H 7.323 7.323 7.720 -0.397 RESID 30 (F): N 113.775 113.775 120.635 -6.860 RESID 30 (F): C 176.814 176.814 177.111 -0.297 RESID 30 (F): CA 56.163 56.163 61.218 -5.055 RESID 30 (F): CB 37.840 37.840 39.652 -1.812 RESID 30 (F): H 6.778 6.778 8.035 -1.257 RESID 31 (S): N 113.941 113.941 112.251 1.690 RESID 31 (S): C 173.487 173.487 173.816 -0.329 RESID 31 (S): CA 57.841 57.841 60.219 -2.378 RESID 31 (S): CB 63.275 63.275 64.868 -1.593 RESID 31 (S): H 7.530 7.530 8.071 -0.541 RESID 32 (D): N 122.131 122.131 118.023 4.108 RESID 32 (D): C 175.938 175.938 175.775 0.163 RESID 32 (D): CA 53.446 53.446 55.449 -2.003 RESID 32 (D): CB 39.701 39.701 39.262 0.439 RESID 32 (D): H 8.223 8.223 8.020 0.203 RESID 33 (V): N 118.703 118.703 112.884 5.819 RESID 33 (V): C 176.001 176.001 177.915 -1.914 RESID 33 (V): CA 61.574 61.574 62.267 -0.693 RESID 33 (V): CB 31.310 31.310 32.986 -1.675 RESID 33 (V): H 7.813 7.813 7.867 -0.054 RESID 34 (E): N 123.764 123.764 119.007 4.757 RESID 34 (E): C 176.340 176.340 175.961 0.379 RESID 34 (E): CA 55.523 55.523 59.002 -3.479 RESID 34 (E): CB 28.993 28.993 29.272 -0.279 RESID 34 (E): H 8.295 8.295 8.684 -0.389 RESID 35 (E): N 121.359 121.359 119.257 2.102 RESID 35 (E): C 175.838 175.838 175.574 0.264 RESID 35 (E): CA 56.163 56.163 57.462 -1.299 RESID 35 (E): CB 28.913 28.913 28.503 0.410 RESID 35 (E): H 8.017 8.017 8.428 -0.411 RESID 36 (N): N 119.106 119.106 113.450 5.656 RESID 36 (N): C 174.719 174.719 174.047 0.672 RESID 36 (N): CA 52.704 52.704 54.563 -1.859 RESID 36 (N): CB 37.680 37.680 37.943 -0.263 RESID 36 (N): H 8.355 8.355 8.597 -0.242 RESID 37 (R): N 121.744 121.744 119.970 1.774 RESID 37 (R): C 176.158 176.158 175.754 0.404 RESID 37 (R): CA 55.261 55.261 56.322 -1.061 RESID 37 (R): CB 29.290 29.290 30.876 -1.586 RESID 37 (R): H 8.202 8.202 7.560 0.642 RESID 38 (T): N 115.798 115.798 119.624 -3.826 RESID 38 (T): C 174.120 174.120 174.288 -0.168 RESID 38 (T): CA 61.254 61.254 61.374 -0.120 RESID 38 (T): CB 68.686 68.686 69.620 -0.934 RESID 38 (T): H 8.165 8.165 8.698 -0.533 RESID 39 (E): N 123.018 123.018 119.945 3.073 RESID 39 (E): C 175.359 175.359 174.492 0.867 RESID 39 (E): CA 55.341 55.341 57.401 -2.060 RESID 39 (E): CB 29.050 29.050 30.175 -1.125 RESID 39 (E): H 8.286 8.286 7.956 0.330 RESID 40 (A): N 126.206 126.206 124.853 1.353 RESID 40 (A): CA 49.587 49.587 51.163 -1.576 RESID 40 (A): CB 16.824 16.824 20.235 -3.411 RESID 40 (A): H 8.266 8.266 8.341 -0.075 RESID 42 (E): N 121.227 121.227 116.619 4.608 RESID 42 (E): C 176.857 176.857 175.302 1.555 RESID 42 (E): CA 56.322 56.322 55.089 1.233 RESID 42 (E): CB 29.233 29.233 31.682 -2.449 RESID 42 (E): H 8.449 8.449 8.057 0.392 RESID 43 (G): N 110.018 110.018 108.158 1.860 RESID 43 (G): C 174.180 174.180 174.049 0.131 RESID 43 (G): CA 44.496 44.496 45.119 -0.623 RESID 43 (G): H 8.404 8.404 8.351 0.053 RESID 44 (T): N 113.043 113.043 114.281 -1.238 RESID 44 (T): C 174.599 174.599 173.163 1.436 RESID 44 (T): CA 61.174 61.174 61.969 -0.795 RESID 44 (T): CB 68.766 68.766 70.832 -2.066 RESID 44 (T): H 7.960 7.960 7.797 0.163 RESID 45 (E): N 122.967 122.967 121.141 1.826 RESID 45 (E): C 177.119 177.119 176.751 0.368 RESID 45 (E): CA 56.915 56.915 56.662 0.253 RESID 45 (E): CB 28.571 28.571 29.533 -0.962 RESID 45 (E): H 8.520 8.520 8.553 -0.033 RESID 46 (S): N 115.037 115.037 118.875 -3.838 RESID 46 (S): C 176.105 176.105 175.100 1.005 RESID 46 (S): CA 58.240 58.240 60.080 -1.840 RESID 46 (S): CB 62.236 62.236 63.427 -1.191 RESID 46 (S): H 8.044 8.044 8.416 -0.372 RESID 47 (E): N 122.848 122.848 118.941 3.907 RESID 47 (E): C 177.319 177.319 176.401 0.918 RESID 47 (E): CA 56.882 56.882 56.883 -0.001 RESID 47 (E): CB 27.155 27.155 31.223 -4.068 RESID 47 (E): H 8.455 8.455 8.097 0.358 RESID 48 (M): N 119.852 119.852 114.279 5.573 RESID 48 (M): C 176.280 176.280 175.006 1.274 RESID 48 (M): CA 55.204 55.204 56.740 -1.536 RESID 48 (M): CB 28.993 28.993 34.306 -5.313 RESID 48 (M): H 8.112 8.112 7.873 0.239 RESID 49 (E): N 121.577 121.577 114.596 6.981 RESID 49 (E): C 175.978 175.978 176.236 -0.258 RESID 49 (E): CA 55.843 55.843 56.488 -0.645 RESID 49 (E): CB 28.970 28.970 29.552 -0.582 RESID 49 (E): H 8.313 8.313 8.167 0.146 RESID 50 (T): N 117.663 117.663 115.157 2.506 RESID 50 (T): CA 58.959 58.959 59.141 -0.182 RESID 50 (T): CB 68.606 68.606 68.953 -0.347 RESID 50 (T): H 8.150 8.150 7.845 0.305 RESID 52 (S): N 115.578 115.578 112.291 3.287 RESID 52 (S): C 174.200 174.200 173.015 1.185 RESID 52 (S): CA 57.818 57.818 58.356 -0.538 RESID 52 (S): CB 62.613 62.613 63.098 -0.485 RESID 52 (S): H 8.273 8.273 8.143 0.130 RESID 53 (A): N 125.481 125.481 125.400 0.081 RESID 53 (A): C 177.676 177.676 176.756 0.920 RESID 53 (A): CA 51.665 51.665 52.392 -0.727 RESID 53 (A): CB 17.783 17.783 19.902 -2.119 RESID 53 (A): H 8.198 8.198 7.868 0.330 RESID 54 (I): N 118.586 118.586 121.027 -2.441 RESID 54 (I): C 174.277 174.277 174.155 0.122 RESID 54 (I): CA 61.494 61.494 61.319 0.175 RESID 54 (I): CB 37.304 37.304 36.416 0.888 RESID 54 (I): H 7.934 7.934 8.263 -0.329 RESID 55 (N): N 121.388 121.388 121.101 0.287 RESID 55 (N): C 175.159 175.159 174.640 0.519 RESID 55 (N): CA 52.646 52.646 52.463 0.183 RESID 55 (N): CB 37.783 37.783 39.182 -1.399 RESID 55 (N): H 8.340 8.340 8.048 0.292 RESID 56 (G): N 108.575 108.575 108.495 0.080 RESID 56 (G): C 173.083 173.083 173.550 -0.467 RESID 56 (G): CA 44.393 44.393 44.755 -0.362 RESID 56 (G): H 8.135 8.135 8.280 -0.145 RESID 57 (N): N 118.964 118.964 120.287 -1.323 RESID 57 (N): CA 58.115 58.115 51.113 7.002 RESID 57 (N): CB 37.828 37.828 38.746 -0.918 RESID 57 (N): H 8.023 8.023 8.147 -0.124 RESID 59 (S): N 114.720 114.720 114.214 0.506 RESID 59 (S): C 174.182 174.182 174.426 -0.244 RESID 59 (S): CA 58.217 58.217 58.416 -0.199 RESID 59 (S): CB 62.133 62.133 63.701 -1.568 RESID 59 (S): H 8.196 8.196 8.465 -0.269 RESID 60 (W): N 121.715 121.715 119.966 1.749 RESID 60 (W): C 177.557 177.557 175.601 1.956 RESID 60 (W): CA 56.482 56.482 57.672 -1.190 RESID 60 (W): CB 28.274 28.274 29.570 -1.296 RESID 60 (W): H 7.739 7.739 7.785 -0.046 RESID 61 (H): N 126.423 126.423 118.437 7.986 RESID 61 (H): C 177.557 177.557 175.235 2.322 RESID 61 (H): CA 56.379 56.379 56.542 -0.163 RESID 61 (H): CB 30.032 30.032 29.471 0.561 RESID 61 (H): H 7.861 7.861 8.475 -0.614 RESID 62 (L): N 122.945 122.945 114.743 8.202 RESID 62 (L): C 176.717 176.717 177.978 -1.261 RESID 62 (L): CA 53.982 53.982 56.400 -2.417 RESID 62 (L): CB 40.477 40.477 41.713 -1.236 RESID 62 (L): H 7.807 7.807 7.908 -0.101 RESID 63 (A): N 123.850 123.850 120.508 3.342 RESID 63 (A): C 179.954 179.954 178.186 1.768 RESID 63 (A): CA 51.448 51.448 53.799 -2.351 RESID 63 (A): CB 17.383 17.383 17.472 -0.089 RESID 63 (A): H 8.086 8.086 7.998 0.088 RESID 64 (D): N 118.641 118.641 118.164 0.477 RESID 64 (D): C 175.601 175.601 174.541 1.060 RESID 64 (D): CA 53.366 53.366 55.482 -2.116 RESID 64 (D): CB 39.941 39.941 39.867 0.074 RESID 64 (D): H 8.100 8.100 8.411 -0.311 RESID 65 (S): N 116.272 116.272 112.466 3.806 RESID 65 (S): CA 55.443 55.443 56.442 -0.999 RESID 65 (S): CB 62.396 62.396 64.020 -1.624 RESID 65 (S): H 7.990 7.990 7.877 0.113 RESID 67 (A): N 123.345 123.345 124.085 -0.740 RESID 67 (A): C 175.914 175.914 176.955 -1.041 RESID 67 (A): CA 51.528 51.528 52.002 -0.474 RESID 67 (A): CB 17.566 17.566 19.838 -2.272 RESID 67 (A): H 8.169 8.169 7.882 0.287 RESID 68 (V): N 118.753 118.753 119.572 -0.819 RESID 68 (V): CA 61.037 61.037 63.657 -2.620 RESID 68 (V): CB 31.310 31.310 32.172 -0.862 RESID 68 (V): H 7.909 7.909 8.180 -0.271 RESID 69 (N): N 121.462 121.462 118.686 2.776 RESID 69 (N): C 175.399 175.399 174.164 1.235 RESID 69 (N): CA 52.726 52.726 52.868 -0.142 RESID 69 (N): CB 37.783 37.783 39.321 -1.538 RESID 69 (N): H 8.369 8.369 7.989 0.380 RESID 70 (G): N 109.223 109.223 110.478 -1.255 RESID 70 (G): C 177.057 177.057 172.784 4.273 RESID 70 (G): CA 44.553 44.553 45.702 -1.149 RESID 70 (G): H 8.248 8.248 8.565 -0.317 RESID 71 (A): N 123.297 123.297 123.246 0.051 RESID 71 (A): C 175.459 175.459 176.687 -1.228 RESID 71 (A): CA 51.767 51.767 52.252 -0.485 RESID 71 (A): CB 17.543 17.543 20.262 -2.719 RESID 71 (A): H 8.065 8.065 8.085 -0.020 RESID 72 (T): N 112.143 112.143 115.929 -3.786 RESID 72 (T): C 174.999 174.999 174.210 0.789 RESID 72 (T): CA 61.094 61.094 61.920 -0.826 RESID 72 (T): CB 68.766 68.766 70.056 -1.290 RESID 72 (T): H 8.024 8.024 8.586 -0.562 RESID 73 (G): N 110.366 110.366 111.083 -0.717 RESID 73 (G): C 177.297 177.297 175.097 2.200 RESID 73 (G): CA 44.473 44.473 44.609 -0.136 RESID 73 (G): H 8.227 8.227 7.821 0.406 RESID 74 (H): N 117.513 117.513 122.352 -4.839 RESID 74 (H): C 177.414 177.414 176.866 0.548 RESID 74 (H): CA 58.006 58.006 57.787 0.219 RESID 74 (H): CB 27.155 27.155 30.088 -2.933 RESID 74 (H): H 7.853 7.853 8.601 -0.748 RESID 75 (S): N 116.418 116.418 114.718 1.700 RESID 75 (S): C 175.832 175.832 176.337 -0.505 RESID 75 (S): CA 60.514 60.514 61.089 -0.575 RESID 75 (S): CB 62.156 62.156 62.897 -0.741 RESID 75 (S): H 8.169 8.169 7.496 0.673 RESID 76 (S): N 117.428 117.428 115.800 1.628 RESID 76 (S): C 176.360 176.360 174.925 1.435 RESID 76 (S): CA 60.398 60.398 59.915 0.483 RESID 76 (S): CB 61.676 61.676 63.118 -1.442 RESID 76 (S): H 8.253 8.253 8.412 -0.159 RESID 77 (S): N 116.656 116.656 116.201 0.455 RESID 77 (S): C 174.420 174.420 174.538 -0.118 RESID 77 (S): CA 58.160 58.160 60.829 -2.669 RESID 77 (S): CB 62.156 62.156 63.728 -1.572 RESID 77 (S): H 8.240 8.240 7.549 0.691 RESID 78 (L): N 123.323 123.323 113.720 9.603 RESID 78 (L): C 176.960 176.960 174.416 2.544 RESID 78 (L): CA 54.484 54.484 54.267 0.217 RESID 78 (L): CB 40.877 40.877 44.290 -3.413 RESID 78 (L): H 8.125 8.125 7.283 0.842 RESID 79 (D): N 120.229 120.229 120.651 -0.422 RESID 79 (D): C 175.698 175.698 174.870 0.828 RESID 79 (D): CA 53.685 53.685 54.569 -0.884 RESID 79 (D): CB 40.260 40.260 43.705 -3.445 RESID 79 (D): H 8.080 8.080 8.330 -0.250 RESID 80 (A): N 124.162 124.162 124.880 -0.718 RESID 80 (A): C 174.240 174.240 177.110 -2.870 RESID 80 (A): CA 51.745 51.745 52.117 -0.372 RESID 80 (A): CB 17.783 17.783 20.109 -2.326 RESID 80 (A): H 8.021 8.021 8.357 -0.336 RESID 81 (R): N 119.064 119.064 119.936 -0.872 RESID 81 (R): C 175.961 175.961 174.379 1.582 RESID 81 (R): CA 60.398 60.398 55.689 4.709 RESID 81 (R): CB 31.390 31.390 33.126 -1.736 RESID 81 (R): H 7.988 7.988 8.496 -0.508 RESID 82 (E): N 121.381 121.381 122.384 -1.003 RESID 82 (E): C 175.858 175.858 175.284 0.574 RESID 82 (E): CA 55.843 55.843 55.567 0.276 RESID 82 (E): CB 28.993 28.993 30.036 -1.043 RESID 82 (E): H 8.269 8.269 8.497 -0.228 RESID 83 (V): N 122.576 122.576 119.248 3.328 RESID 83 (V): C 176.340 176.340 175.178 1.162 RESID 83 (V): CA 61.197 61.197 59.901 1.296 RESID 83 (V): CB 29.392 29.392 34.146 -4.754 RESID 83 (V): H 8.664 8.664 8.367 0.297 RESID 84 (I): N 125.510 125.510 117.057 8.453 RESID 84 (I): CA 57.738 57.738 58.039 -0.301 RESID 84 (I): CB 37.121 37.121 37.630 -0.509 RESID 84 (I): H 8.282 8.282 8.380 -0.098 RESID 86 (M): N 121.740 121.740 116.894 4.846 RESID 86 (M): C 174.882 174.882 174.905 -0.023 RESID 86 (M): CA 55.580 55.580 56.317 -0.737 RESID 86 (M): CB 28.890 28.890 32.302 -3.412 RESID 86 (M): H 8.264 8.264 8.829 -0.565 RESID 87 (A): N 124.732 124.732 126.524 -1.792 RESID 87 (A): C 175.941 175.941 175.260 0.681 RESID 87 (A): CA 49.850 49.850 52.663 -2.813 RESID 87 (A): CB 17.566 17.566 19.939 -2.373 RESID 87 (A): H 8.079 8.079 8.551 -0.472 RESID 88 (A): N 121.664 121.664 121.752 -0.088 RESID 88 (A): C 177.523 177.523 176.534 0.989 RESID 88 (A): CA 56.151 56.151 52.260 3.891 RESID 88 (A): CB 17.463 17.463 19.700 -2.237 RESID 88 (A): H 7.951 7.951 7.797 0.154 RESID 89 (V): N 119.415 119.415 119.068 0.347 RESID 89 (V): C 176.857 176.857 174.927 1.930 RESID 89 (V): CA 61.836 61.836 63.313 -1.477 RESID 89 (V): CB 31.071 31.071 31.139 -0.068 RESID 89 (V): H 8.161 8.161 8.528 -0.367 RESID 90 (K): N 121.221 121.221 118.934 2.287 RESID 90 (K): C 175.559 175.559 177.524 -1.965 RESID 90 (K): CA 56.083 56.083 56.949 -0.866 RESID 90 (K): CB 28.913 28.913 32.081 -3.168 RESID 90 (K): H 8.529 8.529 7.691 0.838 RESID 91 (Q): N 115.879 115.879 120.136 -4.257 RESID 91 (Q): C 176.950 176.950 177.640 -0.690 RESID 91 (Q): CA 57.921 57.921 58.034 -0.113 RESID 91 (Q): CB 27.235 27.235 28.553 -1.318 RESID 91 (Q): H 7.973 7.973 7.764 0.209 RESID 92 (A): N 119.538 119.538 122.785 -3.247 RESID 92 (A): C 179.537 179.537 179.224 0.313 RESID 92 (A): CA 54.245 54.245 55.038 -0.793 RESID 92 (A): CB 16.767 16.767 18.389 -1.622 RESID 92 (A): H 7.661 7.661 7.639 0.022 RESID 93 (L): N 120.236 120.236 117.778 2.458 RESID 93 (L): C 179.075 179.075 178.006 1.069 RESID 93 (L): CA 57.787 57.787 56.916 0.871 RESID 93 (L): CB 40.557 40.557 41.253 -0.696 RESID 93 (L): H 8.544 8.544 8.119 0.425 RESID 94 (R): N 118.361 118.361 120.102 -1.741 RESID 94 (R): C 178.396 178.396 178.881 -0.485 RESID 94 (R): CA 59.736 59.736 59.622 0.114 RESID 94 (R): CB 28.091 28.091 30.184 -2.093 RESID 94 (R): H 8.057 8.057 7.435 0.622 RESID 95 (E): N 115.851 115.851 119.687 -3.836 RESID 95 (E): C 179.794 179.794 178.948 0.846 RESID 95 (E): CA 58.217 58.217 59.269 -1.052 RESID 95 (E): CB 28.091 28.091 29.727 -1.636 RESID 95 (E): H 7.737 7.737 7.964 -0.227 RESID 96 (A): N 122.958 122.958 120.623 2.335 RESID 96 (A): C 181.313 181.313 179.636 1.677 RESID 96 (A): CA 54.302 54.302 54.521 -0.219 RESID 96 (A): CB 17.703 17.703 18.543 -0.840 RESID 96 (A): H 8.824 8.824 8.008 0.816 RESID 97 (G): N 108.363 108.363 106.875 1.488 RESID 97 (G): C 178.177 178.177 176.100 2.077 RESID 97 (G): CA 45.991 45.991 47.226 -1.235 RESID 97 (G): H 9.088 9.088 8.169 0.919 RESID 98 (D): N 122.197 122.197 122.310 -0.113 RESID 98 (D): C 178.715 178.715 178.149 0.566 RESID 98 (D): CA 57.019 57.019 58.108 -1.089 RESID 98 (D): CB 38.479 38.479 40.560 -2.081 RESID 98 (D): H 8.102 8.102 8.150 -0.048 RESID 99 (E): N 120.103 120.103 119.901 0.202 RESID 99 (E): C 179.513 179.513 178.964 0.549 RESID 99 (E): CA 53.752 53.752 59.368 -5.616 RESID 99 (E): CB 28.491 28.491 29.977 -1.486 RESID 99 (E): H 8.115 8.115 7.665 0.450 RESID 100 (F): N 120.218 120.218 119.245 0.973 RESID 100 (F): C 178.618 178.618 177.384 1.234 RESID 100 (F): CA 57.460 57.460 60.175 -2.715 RESID 100 (F): CB 40.336 40.336 39.303 1.032 RESID 100 (F): H 8.535 8.535 7.927 0.608 RESID 101 (E): N 117.531 117.531 119.871 -2.340 RESID 101 (E): C 177.339 177.339 178.756 -1.417 RESID 101 (E): CA 57.601 57.601 58.700 -1.099 RESID 101 (E): CB 28.593 28.593 29.177 -0.584 RESID 101 (E): H 8.032 8.032 8.285 -0.253 RESID 102 (L): N 116.641 116.641 116.585 0.056 RESID 102 (L): CA 56.588 56.588 57.654 -1.066 RESID 102 (L): CB 40.773 40.773 41.973 -1.200 RESID 102 (L): H 7.369 7.369 7.658 -0.289 RESID 103 (R): N 115.854 115.854 119.059 -3.205 RESID 103 (R): C 177.605 177.605 178.034 -0.429 RESID 103 (R): CA 58.987 58.987 56.703 2.284 RESID 103 (R): CB 31.150 31.150 30.039 1.111 RESID 103 (R): H 7.472 7.472 7.621 -0.149 RESID 104 (Y): N 119.078 119.078 119.761 -0.683 RESID 104 (Y): C 174.962 174.962 176.947 -1.985 RESID 104 (Y): CA 60.841 60.841 58.688 2.153 RESID 104 (Y): CB 36.628 36.628 37.313 -0.685 RESID 104 (Y): H 7.904 7.904 8.192 -0.288 RESID 105 (R): N 119.378 119.378 120.182 -0.804 RESID 105 (R): C 178.395 178.395 178.321 0.074 RESID 105 (R): CA 57.921 57.921 58.323 -0.402 RESID 105 (R): CB 27.794 27.794 29.646 -1.852 RESID 105 (R): H 7.195 7.195 7.939 -0.744 RESID 106 (R): N 118.875 118.875 118.891 -0.016 RESID 106 (R): C 177.257 177.257 178.127 -0.870 RESID 106 (R): CA 56.915 56.915 58.302 -1.387 RESID 106 (R): CB 27.554 27.554 29.484 -1.930 RESID 106 (R): H 8.452 8.452 8.026 0.426 RESID 107 (A): N 121.864 121.864 123.267 -1.403 RESID 107 (A): C 175.701 175.701 177.888 -2.187 RESID 107 (A): CA 54.644 54.644 54.480 0.164 RESID 107 (A): CB 17.063 17.063 18.446 -1.383 RESID 107 (A): H 7.839 7.839 8.176 -0.337 RESID 108 (F): N 121.984 121.984 116.562 5.422 RESID 108 (F): C 174.982 174.982 175.753 -0.771 RESID 108 (F): CA 57.042 57.042 57.164 -0.122 RESID 108 (F): CB 39.838 39.838 39.218 0.620 RESID 108 (F): H 8.392 8.392 7.659 0.733 RESID 109 (S): N 114.585 114.585 116.330 -1.745 RESID 109 (S): C 175.421 175.421 175.528 -0.107 RESID 109 (S): CA 55.044 55.044 58.466 -3.422 RESID 109 (S): CB 63.241 63.241 64.476 -1.235 RESID 109 (S): H 7.810 7.810 7.601 0.209 RESID 110 (D): N 119.725 119.725 121.888 -2.163 RESID 110 (D): C 178.196 178.196 177.793 0.403 RESID 110 (D): CA 55.980 55.980 55.920 0.060 RESID 110 (D): CB 37.840 37.840 40.480 -2.640 RESID 110 (D): H 8.380 8.380 8.701 -0.321 RESID 111 (L): N 120.827 120.827 120.451 0.376 RESID 111 (L): C 178.804 178.804 178.108 0.696 RESID 111 (L): CA 57.099 57.099 58.114 -1.015 RESID 111 (L): CB 40.797 40.797 41.655 -0.858 RESID 111 (L): H 7.783 7.783 8.227 -0.444 RESID 112 (T): N 109.101 109.101 110.301 -1.200 RESID 112 (T): C 177.157 177.157 176.394 0.763 RESID 112 (T): CA 64.690 64.690 66.015 -1.325 RESID 112 (T): CB 67.407 67.407 68.556 -1.149 RESID 112 (T): H 8.331 8.331 7.765 0.566 RESID 113 (S): N 115.811 115.811 116.099 -0.288 RESID 113 (S): C 175.319 175.319 176.514 -1.195 RESID 113 (S): CA 59.736 59.736 60.278 -0.542 RESID 113 (S): CB 62.213 62.213 63.296 -1.083 RESID 113 (S): H 7.645 7.645 7.834 -0.189 RESID 114 (Q): N 118.421 118.421 120.931 -2.510 RESID 114 (Q): C 175.978 175.978 177.470 -1.492 RESID 114 (Q): CA 56.459 56.459 58.502 -2.043 RESID 114 (Q): CB 28.011 28.011 29.171 -1.160 RESID 114 (Q): H 7.614 7.614 8.471 -0.857 RESID 115 (L): N 118.236 118.236 115.518 2.718 RESID 115 (L): C 176.198 176.198 174.999 1.199 RESID 115 (L): CA 54.804 54.804 54.351 0.453 RESID 115 (L): CB 42.555 42.555 42.777 -0.222 RESID 115 (L): H 7.383 7.383 8.057 -0.674 RESID 116 (H): N 119.694 119.694 112.868 6.826 RESID 116 (H): C 174.122 174.122 175.881 -1.759 RESID 116 (H): CA 56.379 56.379 55.916 0.463 RESID 116 (H): CB 28.251 28.251 26.388 1.863 RESID 116 (H): H 8.158 8.158 7.605 0.553 RESID 117 (I): N 122.347 122.347 120.375 1.972 RESID 117 (I): C 176.377 176.377 176.297 0.080 RESID 117 (I): CA 60.717 60.717 61.185 -0.468 RESID 117 (I): CB 37.224 37.224 35.266 1.958 RESID 117 (I): H 8.658 8.658 8.056 0.602 RESID 118 (T): N 115.798 115.798 116.959 -1.161 RESID 118 (T): CA 57.921 57.921 59.665 -1.744 RESID 118 (T): CB 63.434 63.434 68.839 -5.405 RESID 118 (T): H 8.227 8.227 8.075 0.152 RESID 120 (G): N 109.574 109.574 115.099 -5.525 RESID 120 (G): C 180.495 180.495 175.521 4.974 RESID 120 (G): CA 44.393 44.393 45.951 -1.558 RESID 120 (G): H 8.429 8.429 8.748 -0.319 RESID 121 (T): N 113.419 113.419 118.456 -5.037 RESID 121 (T): C 178.096 178.096 175.943 2.153 RESID 121 (T): CA 62.041 62.041 63.658 -1.617 RESID 121 (T): CB 63.994 63.994 68.742 -4.748 RESID 121 (T): H 7.774 7.774 7.767 0.007 RESID 122 (A): N 121.876 121.876 126.121 -4.245 RESID 122 (A): C 177.397 177.397 179.055 -1.658 RESID 122 (A): CA 52.624 52.624 55.094 -2.470 RESID 122 (A): CB 18.525 18.525 18.047 0.478 RESID 122 (A): H 7.944 7.944 7.898 0.046 RESID 123 (Y): N 120.931 120.931 119.846 1.085 RESID 123 (Y): C 176.060 176.060 177.535 -1.475 RESID 123 (Y): CA 60.055 60.055 61.307 -1.252 RESID 123 (Y): CB 36.482 36.482 38.706 -2.224 RESID 123 (Y): H 8.748 8.748 7.864 0.884 RESID 124 (Q): N 115.002 115.002 118.222 -3.220 RESID 124 (Q): C 178.098 178.098 178.136 -0.038 RESID 124 (Q): CA 58.640 58.640 59.106 -0.466 RESID 124 (Q): CB 26.516 26.516 28.699 -2.183 RESID 124 (Q): H 8.454 8.454 8.670 -0.216 RESID 125 (S): N 114.135 114.135 115.283 -1.148 RESID 125 (S): C 179.557 179.557 176.447 3.110 RESID 125 (S): CA 61.357 61.357 61.300 0.057 RESID 125 (S): CB 61.357 61.357 63.122 -1.765 RESID 125 (S): H 7.283 7.283 8.646 -1.363 RESID 126 (F): N 113.327 113.327 124.480 -11.153 RESID 126 (F): C 174.879 174.879 176.669 -1.790 RESID 126 (F): CA 61.117 61.117 60.878 0.239 RESID 126 (F): CB 37.703 37.703 39.005 -1.302 RESID 126 (F): H 6.606 6.606 8.490 -1.884 RESID 127 (E): N 119.398 119.398 118.421 0.977 RESID 127 (E): C 176.857 176.857 178.842 -1.985 RESID 127 (E): CA 58.058 58.058 59.864 -1.806 RESID 127 (E): CB 28.890 28.890 28.977 -0.087 RESID 127 (E): H 8.546 8.546 7.775 0.771 RESID 128 (Q): N 114.754 114.754 118.665 -3.911 RESID 128 (Q): C 178.356 178.356 178.259 0.097 RESID 128 (Q): CA 58.080 58.080 58.966 -0.886 RESID 128 (Q): CB 26.995 26.995 28.898 -1.903 RESID 128 (Q): H 7.525 7.525 7.652 -0.127 RESID 129 (V): N 118.194 118.194 120.025 -1.831 RESID 129 (V): C 177.756 177.756 178.342 -0.586 RESID 129 (V): CA 65.090 65.090 66.146 -1.056 RESID 129 (V): CB 30.249 30.249 30.934 -0.685 RESID 129 (V): H 7.036 7.036 7.778 -0.742 RESID 130 (V): N 119.459 119.459 118.893 0.566 RESID 130 (V): C 177.714 177.714 177.597 0.117 RESID 130 (V): CA 65.409 65.409 66.073 -0.665 RESID 130 (V): CB 29.472 29.472 30.281 -0.809 RESID 130 (V): H 7.831 7.831 8.004 -0.173 RESID 131 (N): N 117.212 117.212 117.904 -0.692 RESID 131 (N): C 178.775 178.775 177.679 1.096 RESID 131 (N): CA 54.644 54.644 55.987 -1.343 RESID 131 (N): CB 36.265 36.265 38.211 -1.946 RESID 131 (N): H 8.374 8.374 7.617 0.757 RESID 132 (E): N 118.393 118.393 118.990 -0.597 RESID 132 (E): C 179.097 179.097 177.790 1.307 RESID 132 (E): CA 57.978 57.978 58.176 -0.198 RESID 132 (E): CB 27.372 27.372 29.261 -1.889 RESID 132 (E): H 7.226 7.226 7.515 -0.289 RESID 133 (L): N 120.835 120.835 118.676 2.159 RESID 133 (L): C 178.016 178.016 176.545 1.471 RESID 133 (L): CA 56.802 56.802 56.087 0.715 RESID 133 (L): CB 39.781 39.781 42.156 -2.375 RESID 133 (L): H 7.467 7.467 7.031 0.436 RESID 134 (F): N 112.847 112.847 116.506 -3.659 RESID 134 (F): C 176.258 176.258 176.997 -0.739 RESID 134 (F): CA 56.539 56.539 56.094 0.445 RESID 134 (F): CB 37.863 37.863 40.210 -2.347 RESID 134 (F): H 6.926 6.926 8.008 -1.082 RESID 135 (R): N 123.664 123.664 122.326 1.338 RESID 135 (R): C 176.957 176.957 176.397 0.560 RESID 135 (R): CA 58.937 58.937 58.979 -0.042 RESID 135 (R): CB 28.011 28.011 29.954 -1.943 RESID 135 (R): H 7.144 7.144 7.746 -0.602 RESID 136 (D): N 116.448 116.448 115.194 1.254 RESID 136 (D): C 175.339 175.339 176.107 -0.768 RESID 136 (D): CA 53.343 53.343 53.679 -0.337 RESID 136 (D): CB 39.598 39.598 42.172 -2.574 RESID 136 (D): H 8.607 8.607 8.089 0.518 RESID 137 (G): N 108.506 108.506 109.416 -0.910 RESID 137 (G): C 172.324 172.324 173.377 -1.053 RESID 137 (G): CA 42.795 42.795 45.756 -2.961 RESID 137 (G): H 7.468 7.468 8.072 -0.604 RESID 138 (V): N 120.519 120.519 123.511 -2.992 RESID 138 (V): C 174.160 174.160 173.522 0.638 RESID 138 (V): CA 61.893 61.893 61.997 -0.104 RESID 138 (V): CB 30.808 30.808 31.583 -0.775 RESID 138 (V): H 8.181 8.181 7.676 0.505 RESID 139 (N): N 115.573 115.573 124.552 -8.979 RESID 139 (N): C 174.959 174.959 176.075 -1.116 RESID 139 (N): CA 51.025 51.025 53.495 -2.470 RESID 139 (N): CB 38.639 38.639 39.036 -0.397 RESID 139 (N): H 6.261 6.261 8.510 -2.249 RESID 140 (W): N 118.231 118.231 125.290 -7.059 RESID 140 (W): C 177.976 177.976 178.075 -0.099 RESID 140 (W): CA 60.135 60.135 58.805 1.330 RESID 140 (W): CB 29.609 29.609 28.132 1.477 RESID 140 (W): H 8.413 8.413 8.203 0.210 RESID 141 (G): N 106.238 106.238 107.736 -1.498 RESID 141 (G): C 177.297 177.297 176.025 1.272 RESID 141 (G): CA 46.471 46.471 46.376 0.095 RESID 141 (G): H 8.494 8.494 8.374 0.120 RESID 142 (R): N 121.156 121.156 123.184 -2.028 RESID 142 (R): C 177.457 177.457 178.369 -0.912 RESID 142 (R): CA 57.498 57.498 57.857 -0.359 RESID 142 (R): CB 29.609 29.609 29.957 -0.348 RESID 142 (R): H 8.104 8.104 7.598 0.506 RESID 143 (I): N 120.888 120.888 120.078 0.810 RESID 143 (I): C 177.756 177.756 176.536 1.220 RESID 143 (I): CA 65.889 65.889 65.190 0.699 RESID 143 (I): CB 35.603 35.603 37.954 -2.351 RESID 143 (I): H 7.696 7.696 8.713 -1.017 RESID 144 (V): N 120.958 120.958 118.886 2.072 RESID 144 (V): C 177.557 177.557 177.875 -0.318 RESID 144 (V): CA 67.088 67.088 65.557 1.531 RESID 144 (V): CB 30.089 30.089 30.885 -0.796 RESID 144 (V): H 8.229 8.229 7.381 0.848 RESID 145 (A): N 121.229 121.229 123.512 -2.283 RESID 145 (A): C 177.999 177.999 180.079 -2.080 RESID 145 (A): CA 54.062 54.062 54.951 -0.889 RESID 145 (A): CB 16.983 16.983 18.430 -1.447 RESID 145 (A): H 7.579 7.579 7.992 -0.413 RESID 146 (F): N 119.338 119.338 117.451 1.887 RESID 146 (F): C 179.432 179.432 177.703 1.729 RESID 146 (F): CA 61.169 61.169 60.105 1.064 RESID 146 (F): CB 37.863 37.863 38.570 -0.707 RESID 146 (F): H 7.985 7.985 8.642 -0.657 RESID 147 (F): N 119.900 119.900 119.701 0.199 RESID 147 (F): C 177.399 177.399 176.885 0.514 RESID 147 (F): CA 59.119 59.119 61.221 -2.103 RESID 147 (F): CB 39.438 39.438 38.138 1.300 RESID 147 (F): H 7.824 7.824 8.537 -0.713 RESID 148 (S): N 114.725 114.725 114.531 0.194 RESID 148 (S): C 177.357 177.357 177.057 0.300 RESID 148 (S): CA 63.115 63.115 61.301 1.814 RESID 148 (S): CB 61.893 61.893 62.972 -1.079 RESID 148 (S): H 8.423 8.423 7.773 0.650 RESID 149 (F): N 124.361 124.361 122.317 2.044 RESID 149 (F): C 176.338 176.338 176.979 -0.641 RESID 149 (F): CA 59.336 59.336 61.104 -1.768 RESID 149 (F): CB 37.281 37.281 39.086 -1.805 RESID 149 (F): H 9.097 9.097 7.797 1.300 RESID 150 (G): N 105.935 105.935 103.324 2.611 RESID 150 (G): C 176.398 176.398 174.212 2.186 RESID 150 (G): CA 47.030 47.030 44.666 2.364 RESID 150 (G): H 7.937 7.937 8.298 -0.361 RESID 151 (G): N 107.449 107.449 107.603 -0.154 RESID 151 (G): C 174.300 174.300 175.086 -0.786 RESID 151 (G): CA 46.950 46.950 45.430 1.520 RESID 151 (G): H 8.803 8.803 8.016 0.787 RESID 152 (A): N 124.384 124.384 126.090 -1.706 RESID 152 (A): C 177.636 177.636 179.459 -1.823 RESID 152 (A): CA 54.142 54.142 54.542 -0.400 RESID 152 (A): CB 17.063 17.063 18.885 -1.822 RESID 152 (A): H 8.232 8.232 7.984 0.248 RESID 153 (L): N 118.871 118.871 118.299 0.572 RESID 153 (L): C 179.937 179.937 177.791 2.146 RESID 153 (L): CA 56.588 56.588 57.480 -0.892 RESID 153 (L): CB 40.660 40.660 41.138 -0.478 RESID 153 (L): H 8.159 8.159 7.989 0.170 RESID 154 (C): N 118.554 118.554 117.077 1.477 RESID 154 (C): C 177.332 177.332 176.689 0.643 RESID 154 (C): CA 60.296 60.296 62.035 -1.739 RESID 154 (C): CB 25.237 25.237 27.037 -1.800 RESID 154 (C): H 8.049 8.049 7.767 0.282 RESID 155 (V): N 118.474 118.474 121.224 -2.750 RESID 155 (V): C 175.723 175.723 178.008 -2.285 RESID 155 (V): CA 66.129 66.129 66.280 -0.151 RESID 155 (V): CB 30.728 30.728 31.700 -0.972 RESID 155 (V): H 8.016 8.016 7.561 0.455 RESID 156 (E): N 119.114 119.114 120.012 -0.898 RESID 156 (E): C 178.036 178.036 178.881 -0.845 RESID 156 (E): CA 61.278 61.278 59.255 2.023 RESID 156 (E): CB 27.452 27.452 30.105 -2.653 RESID 156 (E): H 8.025 8.025 8.110 -0.085 RESID 157 (S): N 113.391 113.391 115.244 -1.853 RESID 157 (S): C 175.299 175.299 177.004 -1.705 RESID 157 (S): CA 62.373 62.373 62.203 0.170 RESID 157 (S): CB 60.854 60.854 63.409 -2.555 RESID 157 (S): H 7.629 7.629 8.309 -0.680 RESID 158 (V): N 120.493 120.493 121.766 -1.273 RESID 158 (V): C 173.977 173.977 175.871 -1.894 RESID 158 (V): CA 65.729 65.729 65.676 0.053 RESID 158 (V): CB 29.609 29.609 32.006 -2.397 RESID 158 (V): H 7.374 7.374 7.769 -0.396 RESID 159 (D): N 123.215 123.215 116.871 6.344 RESID 159 (D): C 177.696 177.696 177.009 0.687 RESID 159 (D): CA 56.619 56.619 55.419 1.200 RESID 159 (D): CB 39.918 39.918 40.512 -0.594 RESID 159 (D): H 8.309 8.309 7.606 0.703 RESID 160 (K): N 115.648 115.648 117.792 -2.144 RESID 160 (K): C 174.839 174.839 176.911 -2.072 RESID 160 (K): CA 55.101 55.101 56.937 -1.836 RESID 160 (K): CB 30.488 30.488 34.286 -3.798 RESID 160 (K): H 7.541 7.541 7.637 -0.096 RESID 161 (E): N 113.911 113.911 117.294 -3.383 RESID 161 (E): C 175.781 175.781 176.370 -0.589 RESID 161 (E): CA 56.779 56.779 57.269 -0.490 RESID 161 (E): CB 25.054 25.054 31.632 -6.578 RESID 161 (E): H 7.842 7.842 7.843 -0.001 RESID 162 (M): N 118.882 118.882 114.631 4.251 RESID 162 (M): C 176.597 176.597 173.865 2.732 RESID 162 (M): CA 52.646 52.646 56.671 -4.025 RESID 162 (M): CB 30.488 30.488 34.224 -3.736 RESID 162 (M): H 8.420 8.420 8.350 0.070 RESID 163 (Q): N 119.366 119.366 114.389 4.977 RESID 163 (Q): C 177.397 177.397 174.976 2.421 RESID 163 (Q): CA 59.176 59.176 55.607 3.569 RESID 163 (Q): CB 26.093 26.093 27.912 -1.819 RESID 163 (Q): H 8.615 8.615 7.805 0.810 RESID 164 (V): N 116.957 116.957 122.184 -5.227 RESID 164 (V): C 175.459 175.459 175.948 -0.489 RESID 164 (V): CA 62.852 62.852 64.253 -1.401 RESID 164 (V): CB 30.089 30.089 31.878 -1.789 RESID 164 (V): H 7.938 7.938 8.248 -0.310 RESID 165 (L): N 117.124 117.124 119.866 -2.742 RESID 165 (L): C 177.714 177.714 177.858 -0.144 RESID 165 (L): CA 55.683 55.683 57.514 -1.831 RESID 165 (L): CB 39.678 39.678 40.898 -1.220 RESID 165 (L): H 7.741 7.741 8.096 -0.355 RESID 166 (V): N 119.434 119.434 119.147 0.287 RESID 166 (V): C 176.817 176.817 177.003 -0.186 RESID 166 (V): CA 66.848 66.848 66.438 0.410 RESID 166 (V): CB 29.370 29.370 31.590 -2.220 RESID 166 (V): H 7.342 7.342 8.600 -1.258 RESID 167 (S): N 110.775 110.775 114.825 -4.050 RESID 167 (S): C 176.737 176.737 176.355 0.382 RESID 167 (S): CA 60.215 60.215 61.516 -1.301 RESID 167 (S): CB 61.654 61.654 62.778 -1.124 RESID 167 (S): H 8.099 8.099 7.653 0.446 RESID 168 (R): N 122.916 122.916 122.772 0.144 RESID 168 (R): C 175.439 175.439 178.491 -3.052 RESID 168 (R): CA 60.615 60.615 58.520 2.095 RESID 168 (R): CB 28.011 28.011 29.844 -1.833 RESID 168 (R): H 6.596 6.596 7.162 -0.566 RESID 169 (I): N 118.335 118.335 120.416 -2.081 RESID 169 (I): C 177.779 177.779 177.553 0.226 RESID 169 (I): CA 64.131 64.131 65.422 -1.291 RESID 169 (I): CB 36.961 36.961 37.845 -0.884 RESID 169 (I): H 7.928 7.928 8.463 -0.535 RESID 170 (A): N 119.271 119.271 121.590 -2.319 RESID 170 (A): C 179.195 179.195 179.331 -0.136 RESID 170 (A): CA 53.902 53.902 55.400 -1.498 RESID 170 (A): CB 16.824 16.824 17.913 -1.089 RESID 170 (A): H 7.672 7.672 8.377 -0.705 RESID 171 (A): N 120.393 120.393 121.398 -1.005 RESID 171 (A): C 180.833 180.833 179.232 1.601 RESID 171 (A): CA 54.142 54.142 54.415 -0.273 RESID 171 (A): CB 16.504 16.504 18.616 -2.112 RESID 171 (A): H 7.258 7.258 7.565 -0.307 RESID 172 (W): N 121.501 121.501 119.356 2.145 RESID 172 (W): C 179.350 179.350 178.231 1.119 RESID 172 (W): CA 57.019 57.019 59.024 -2.005 RESID 172 (W): CB 27.292 27.292 29.421 -2.129 RESID 172 (W): H 8.936 8.936 8.385 0.551 RESID 173 (M): N 117.211 117.211 117.756 -0.545 RESID 173 (M): C 176.158 176.158 178.665 -2.507 RESID 173 (M): CA 60.238 60.238 57.973 2.265 RESID 173 (M): CB 28.833 28.833 31.710 -2.877 RESID 173 (M): H 8.885 8.885 8.727 0.158 RESID 174 (A): N 120.901 120.901 121.022 -0.121 RESID 174 (A): C 178.875 178.875 179.490 -0.615 RESID 174 (A): CA 54.861 54.861 55.260 -0.399 RESID 174 (A): CB 16.687 16.687 17.982 -1.295 RESID 174 (A): H 8.206 8.206 8.198 0.008 RESID 175 (T): N 116.591 116.591 116.759 -0.168 RESID 175 (T): C 174.782 174.782 176.346 -1.564 RESID 175 (T): CA 66.209 66.209 67.393 -1.184 RESID 175 (T): CB 68.046 68.046 68.779 -0.733 RESID 175 (T): H 8.530 8.530 7.483 1.047 RESID 176 (Y): N 123.375 123.375 122.657 0.718 RESID 176 (Y): C 179.255 179.255 177.363 1.892 RESID 176 (Y): CA 62.373 62.373 60.367 2.006 RESID 176 (Y): CB 37.863 37.863 38.340 -0.477 RESID 176 (Y): H 8.822 8.822 7.998 0.824 RESID 177 (L): N 119.511 119.511 119.241 0.270 RESID 177 (L): C 177.979 177.979 178.469 -0.490 RESID 177 (L): CA 58.457 58.457 58.398 0.059 RESID 177 (L): CB 41.276 41.276 41.354 -0.078 RESID 177 (L): H 8.759 8.759 8.724 0.035 RESID 178 (N): N 117.233 117.233 114.639 2.594 RESID 178 (N): C 176.021 176.021 176.804 -0.783 RESID 178 (N): CA 55.843 55.843 54.985 0.858 RESID 178 (N): CB 38.103 38.103 38.798 -0.695 RESID 178 (N): H 8.333 8.333 7.867 0.466 RESID 179 (D): N 115.264 115.264 120.646 -5.382 RESID 179 (D): C 177.557 177.557 177.108 0.449 RESID 179 (D): CA 55.900 55.900 57.077 -1.177 RESID 179 (D): CB 39.279 39.279 41.266 -1.987 RESID 179 (D): H 8.451 8.451 8.029 0.422 RESID 180 (H): N 111.728 111.728 112.810 -1.082 RESID 180 (H): C 175.479 175.479 174.500 0.979 RESID 180 (H): CA 55.421 55.421 56.117 -0.696 RESID 180 (H): CB 29.609 29.609 31.613 -2.005 RESID 180 (H): H 8.073 8.073 7.667 0.406 RESID 181 (L): N 116.833 116.833 121.324 -4.491 RESID 181 (L): C 176.160 176.160 177.160 -1.000 RESID 181 (L): CA 55.021 55.021 55.663 -0.641 RESID 181 (L): CB 41.756 41.756 42.812 -1.056 RESID 181 (L): H 7.183 7.183 7.397 -0.214 RESID 182 (E): N 121.364 121.364 121.592 -0.228 RESID 182 (E): CA 61.014 61.014 61.283 -0.269 RESID 182 (E): CB 25.956 25.956 27.698 -1.742 RESID 182 (E): H 8.596 8.596 8.132 0.464 RESID 184 (W): N 117.804 117.804 120.568 -2.764 RESID 184 (W): C 179.217 179.217 178.309 0.908 RESID 184 (W): CA 65.672 65.672 60.466 5.206 RESID 184 (W): CB 29.073 29.073 29.878 -0.805 RESID 184 (W): H 7.070 7.070 7.658 -0.588 RESID 185 (I): N 121.825 121.825 118.888 2.937 RESID 185 (I): C 178.655 178.655 177.856 0.799 RESID 185 (I): CA 65.272 65.272 65.621 -0.348 RESID 185 (I): CB 35.945 35.945 37.740 -1.795 RESID 185 (I): H 8.396 8.396 8.057 0.339 RESID 186 (Q): N 116.489 116.489 119.140 -2.651 RESID 186 (Q): C 179.035 179.035 178.562 0.473 RESID 186 (Q): CA 57.818 57.818 58.960 -1.142 RESID 186 (Q): CB 26.813 26.813 28.344 -1.531 RESID 186 (Q): H 8.374 8.374 7.811 0.563 RESID 187 (E): N 118.764 118.764 120.841 -2.077 RESID 187 (E): C 176.458 176.458 178.435 -1.977 RESID 187 (E): CA 57.019 57.019 58.622 -1.603 RESID 187 (E): CB 28.411 28.411 29.397 -0.986 RESID 187 (E): H 7.515 7.515 8.296 -0.781 RESID 188 (N): N 116.561 116.561 115.258 1.303 RESID 188 (N): C 173.620 173.620 175.901 -2.281 RESID 188 (N): CA 52.863 52.863 54.701 -1.838 RESID 188 (N): CB 36.721 36.721 38.873 -2.151 RESID 188 (N): H 7.092 7.092 7.835 -0.743 RESID 189 (G): N 104.897 104.897 104.337 0.560 RESID 189 (G): C 175.658 175.658 173.196 2.462 RESID 189 (G): CA 44.792 44.792 44.782 0.010 RESID 189 (G): H 7.339 7.339 7.388 -0.049 RESID 190 (G): N 108.292 108.292 108.132 0.160 RESID 190 (G): C 173.021 173.021 174.668 -1.647 RESID 190 (G): CA 43.354 43.354 44.459 -1.105 RESID 190 (G): H 8.462 8.462 7.803 0.659 RESID 191 (W): N 118.031 118.031 122.794 -4.763 RESID 191 (W): C 178.136 178.136 177.734 0.402 RESID 191 (W): CA 59.416 59.416 61.174 -1.758 RESID 191 (W): CB 28.650 28.650 29.481 -0.831 RESID 191 (W): H 8.673 8.673 9.022 -0.349 RESID 192 (D): N 117.298 117.298 117.040 0.258 RESID 192 (D): C 179.058 179.058 178.212 0.846 RESID 192 (D): CA 56.859 56.859 57.562 -0.703 RESID 192 (D): CB 39.279 39.279 40.570 -1.291 RESID 192 (D): H 8.846 8.846 8.741 0.105 RESID 193 (T): N 116.061 116.061 117.236 -1.175 RESID 193 (T): C 174.979 174.979 175.962 -0.983 RESID 193 (T): CA 65.649 65.649 66.348 -0.699 RESID 193 (T): CB 67.327 67.327 69.213 -1.886 RESID 193 (T): H 7.431 7.431 7.441 -0.010 RESID 194 (F): N 121.789 121.789 122.895 -1.106 RESID 194 (F): C 176.418 176.418 176.760 -0.342 RESID 194 (F): CA 61.014 61.014 60.391 0.623 RESID 194 (F): CB 36.881 36.881 38.367 -1.486 RESID 194 (F): H 6.527 6.527 8.632 -2.105 RESID 195 (V): N 116.988 116.988 115.359 1.629 RESID 195 (V): C 178.078 178.078 177.607 0.471 RESID 195 (V): CA 65.752 65.752 65.422 0.329 RESID 195 (V): CB 30.488 30.488 30.659 -0.171 RESID 195 (V): H 7.747 7.747 7.475 0.272 RESID 196 (E): N 120.171 120.171 121.304 -1.133 RESID 196 (E): C 177.976 177.976 178.880 -0.904 RESID 196 (E): CA 58.320 58.320 60.087 -1.768 RESID 196 (E): CB 28.673 28.673 29.692 -1.019 RESID 196 (E): H 7.497 7.497 7.552 -0.055 RESID 197 (L): N 117.210 117.210 117.024 0.186 RESID 197 (L): C 178.376 178.376 178.462 -0.086 RESID 197 (L): CA 55.900 55.900 57.978 -2.078 RESID 197 (L): CB 42.395 42.395 41.508 0.887 RESID 197 (L): H 7.626 7.626 7.754 -0.128 RESID 198 (Y): N 115.681 115.681 119.885 -4.204 RESID 198 (Y): C 176.577 176.577 176.502 0.075 RESID 198 (Y): CA 58.377 58.377 59.919 -1.542 RESID 198 (Y): CB 37.521 37.521 38.591 -1.070 RESID 198 (Y): H 8.081 8.081 7.549 0.532 RESID 199 (G): N 108.201 108.201 105.492 2.709 RESID 199 (G): C 173.640 173.640 174.152 -0.512 RESID 199 (G): CA 44.553 44.553 43.973 0.580 RESID 199 (G): H 8.032 8.032 7.954 0.078 RESID 200 (N): N 118.385 118.385 119.486 -1.101 RESID 200 (N): C 175.081 175.081 175.151 -0.070 RESID 200 (N): CA 52.784 52.784 54.684 -1.900 RESID 200 (N): CB 37.441 37.441 39.038 -1.597 RESID 200 (N): H 8.300 8.300 7.693 0.607 RESID 201 (N): N 118.772 118.772 115.741 3.031 RESID 201 (N): C 175.239 175.239 174.097 1.142 RESID 201 (N): CA 55.660 55.660 53.688 1.972 RESID 201 (N): CB 37.441 37.441 37.000 0.441 RESID 201 (N): H 8.351 8.351 8.522 -0.171 RESID 202 (A): N 123.312 123.312 117.415 5.897 RESID 202 (A): C 178.056 178.056 176.862 1.194 RESID 202 (A): CA 52.384 52.384 52.530 -0.146 RESID 202 (A): CB 17.543 17.543 17.571 -0.028 RESID 202 (A): H 8.096 8.096 8.213 -0.117 RESID 203 (A): N 121.596 121.596 117.340 4.256 RESID 203 (A): C 178.056 178.056 177.905 0.151 RESID 203 (A): CA 52.224 52.224 52.963 -0.739 RESID 203 (A): CB 17.303 17.303 17.067 0.236 RESID 203 (A): H 8.048 8.048 7.709 0.339 RESID 204 (A): N 122.138 122.138 122.115 0.023 RESID 204 (A): C 178.516 178.516 178.105 0.411 RESID 204 (A): CA 52.384 52.384 53.486 -1.102 RESID 204 (A): CB 17.303 17.303 19.264 -1.961 RESID 204 (A): H 7.948 7.948 7.787 0.161 RESID 205 (E): N 118.578 118.578 117.893 0.685 RESID 205 (E): C 177.137 177.137 176.753 0.384 RESID 205 (E): CA 56.699 56.699 56.339 0.360 RESID 205 (E): CB 28.411 28.411 28.699 -0.288 RESID 205 (E): H 8.204 8.204 8.709 -0.505 RESID 206 (S): N 115.312 115.312 115.361 -0.049 RESID 206 (S): C 174.719 174.719 175.098 -0.379 RESID 206 (S): CA 58.377 58.377 59.916 -1.539 RESID 206 (S): CB 62.373 62.373 63.587 -1.214 RESID 206 (S): H 8.045 8.045 8.605 -0.560 RESID 207 (R): N 121.799 121.799 119.647 2.152 RESID 207 (R): C 175.978 175.978 174.645 1.333 RESID 207 (R): CA 55.740 55.740 56.780 -1.040 RESID 207 (R): CB 28.571 28.571 30.733 -2.162 RESID 207 (R): H 7.999 7.999 8.226 -0.227 RESID 208 (K): N 121.165 121.165 120.102 1.063 RESID 208 (K): C 177.157 177.157 176.115 1.042 RESID 208 (K): CA 56.220 56.220 56.366 -0.146 RESID 208 (K): CB 31.128 31.128 31.322 -0.194 RESID 208 (K): H 8.164 8.164 8.079 0.085 RESID 209 (G): N 109.505 109.505 110.104 -0.599 RESID 209 (G): C 173.900 173.900 174.404 -0.504 RESID 209 (G): CA 44.553 44.553 45.746 -1.193 RESID 209 (G): H 8.342 8.342 8.937 -0.595 RESID 210 (Q): N 119.207 119.207 118.690 0.517 RESID 210 (Q): C 176.877 176.877 176.869 0.008 RESID 210 (Q): CA 55.101 55.101 56.323 -1.222 RESID 210 (Q): CB 28.011 28.011 30.602 -2.591 RESID 210 (Q): H 8.060 8.060 8.242 -0.182 RESID 211 (E): N 121.150 121.150 117.859 3.291 RESID 211 (E): C 175.741 175.741 176.202 -0.461 RESID 211 (E): CA 56.300 56.300 56.374 -0.074 RESID 211 (E): CB 28.913 28.913 30.960 -2.047 RESID 211 (E): H 8.517 8.517 8.359 0.158 N HA C CA CB H RESID 4 (M): -2.011 ----- 0.972 -1.597 -4.189 -0.597 RESID 5 (S): 3.782 ----- -0.509 -0.344 -1.958 0.405 RESID 6 (Q): 4.018 ----- 0.356 -0.535 -0.892 0.080 RESID 7 (S): -1.010 ----- -0.170 -5.629 -1.127 -0.269 RESID 8 (N): 0.504 ----- -0.221 -2.226 -1.871 -0.318 RESID 9 (R): -0.919 ----- -0.161 -0.745 1.319 -0.512 RESID 10 (E): -0.742 ----- 2.288 -1.623 -1.730 -0.249 RESID 11 (L): -2.521 ----- 0.203 -1.362 -2.059 0.106 RESID 12 (V): -1.341 ----- -1.182 0.339 -1.117 -0.145 RESID 13 (V): 0.901 ----- 0.773 0.512 -2.019 0.305 RESID 14 (D): -2.173 ----- -1.370 -0.381 1.573 -0.371 RESID 15 (F): -0.699 ----- 0.549 0.748 -0.975 0.283 RESID 16 (L): -4.220 ----- -3.457 -0.795 -1.866 1.019 RESID 17 (S): -1.395 ----- 0.497 0.180 -2.303 -0.363 RESID 18 (Y): 0.586 ----- 0.907 -1.560 -2.043 -0.318 RESID 19 (K): -0.101 ----- 1.022 -3.002 -3.288 0.596 RESID 20 (L): -1.486 ----- 0.742 0.114 -2.454 1.168 RESID 21 (S): 3.585 ----- 1.959 -0.376 -0.904 0.712 RESID 22 (Q): 3.440 ----- -0.690 -0.323 -1.071 -0.100 RESID 23 (K): -1.042 ----- -1.922 -3.433 -1.962 -0.441 RESID 24 (G): 0.465 ----- -0.006 -0.305 ----- 0.184 RESID 25 (Y): 1.631 ----- 2.092 1.686 -0.916 0.623 RESID 26 (S): -1.827 ----- -0.376 -0.846 -1.402 -0.156 RESID 27 (W): 8.281 ----- -3.275 0.778 -1.055 0.811 RESID 28 (S): -3.684 ----- -3.293 4.693 -0.228 0.680 RESID 29 (Q): 1.606 ----- -0.071 -1.890 -1.098 -0.397 RESID 30 (F): -6.860 ----- -0.297 -5.055 -1.812 -1.257 RESID 31 (S): 1.690 ----- -0.329 -2.378 -1.593 -0.541 RESID 32 (D): 4.108 ----- 0.163 -2.003 0.439 0.203 RESID 33 (V): 5.819 ----- -1.914 -0.693 -1.675 -0.054 RESID 34 (E): 4.757 ----- 0.379 -3.479 -0.279 -0.389 RESID 35 (E): 2.102 ----- 0.264 -1.299 0.410 -0.411 RESID 36 (N): 5.656 ----- 0.672 -1.859 -0.263 -0.242 RESID 37 (R): 1.774 ----- 0.404 -1.061 -1.586 0.642 RESID 38 (T): -3.826 ----- -0.168 -0.120 -0.934 -0.533 RESID 39 (E): 3.073 ----- 0.867 -2.060 -1.125 0.330 RESID 40 (A): 1.353 ----- ----- -1.576 -3.411 -0.075 RESID 42 (E): 4.608 ----- 1.555 1.233 -2.449 0.392 RESID 43 (G): 1.860 ----- 0.131 -0.623 ----- 0.053 RESID 44 (T): -1.238 ----- 1.436 -0.795 -2.066 0.163 RESID 45 (E): 1.826 ----- 0.368 0.253 -0.962 -0.033 RESID 46 (S): -3.838 ----- 1.005 -1.840 -1.191 -0.372 RESID 47 (E): 3.907 ----- 0.918 -0.001 -4.068 0.358 RESID 48 (M): 5.573 ----- 1.274 -1.536 -5.313 0.239 RESID 49 (E): 6.981 ----- -0.258 -0.645 -0.582 0.146 RESID 50 (T): 2.506 ----- ----- -0.182 -0.347 0.305 RESID 52 (S): 3.287 ----- 1.185 -0.538 -0.485 0.130 RESID 53 (A): 0.081 ----- 0.920 -0.727 -2.119 0.330 RESID 54 (I): -2.441 ----- 0.122 0.175 0.888 -0.329 RESID 55 (N): 0.287 ----- 0.519 0.183 -1.399 0.292 RESID 56 (G): 0.080 ----- -0.467 -0.362 ----- -0.145 RESID 57 (N): -1.323 ----- ----- 7.002 -0.918 -0.124 RESID 59 (S): 0.506 ----- -0.244 -0.199 -1.568 -0.269 RESID 60 (W): 1.749 ----- 1.956 -1.190 -1.296 -0.046 RESID 61 (H): 7.986 ----- 2.322 -0.163 0.561 -0.614 RESID 62 (L): 8.202 ----- -1.261 -2.417 -1.236 -0.101 RESID 63 (A): 3.342 ----- 1.768 -2.351 -0.089 0.088 RESID 64 (D): 0.477 ----- 1.060 -2.116 0.074 -0.311 RESID 65 (S): 3.806 ----- ----- -0.999 -1.624 0.113 RESID 67 (A): -0.740 ----- -1.041 -0.474 -2.272 0.287 RESID 68 (V): -0.819 ----- ----- -2.620 -0.862 -0.271 RESID 69 (N): 2.776 ----- 1.235 -0.142 -1.538 0.380 RESID 70 (G): -1.255 ----- 4.273 -1.149 ----- -0.317 RESID 71 (A): 0.051 ----- -1.228 -0.485 -2.719 -0.020 RESID 72 (T): -3.786 ----- 0.789 -0.826 -1.290 -0.562 RESID 73 (G): -0.717 ----- 2.200 -0.136 ----- 0.406 RESID 74 (H): -4.839 ----- 0.548 0.219 -2.933 -0.748 RESID 75 (S): 1.700 ----- -0.505 -0.575 -0.741 0.673 RESID 76 (S): 1.628 ----- 1.435 0.483 -1.442 -0.159 RESID 77 (S): 0.455 ----- -0.118 -2.669 -1.572 0.691 RESID 78 (L): 9.603 ----- 2.544 0.217 -3.413 0.842 RESID 79 (D): -0.422 ----- 0.828 -0.884 -3.445 -0.250 RESID 80 (A): -0.718 ----- -2.870 -0.372 -2.326 -0.336 RESID 81 (R): -0.872 ----- 1.582 4.709 -1.736 -0.508 RESID 82 (E): -1.003 ----- 0.574 0.276 -1.043 -0.228 RESID 83 (V): 3.328 ----- 1.162 1.296 -4.754 0.297 RESID 84 (I): 8.453 ----- ----- -0.301 -0.509 -0.098 RESID 86 (M): 4.846 ----- -0.023 -0.737 -3.412 -0.565 RESID 87 (A): -1.792 ----- 0.681 -2.813 -2.373 -0.472 RESID 88 (A): -0.088 ----- 0.989 3.891 -2.237 0.154 RESID 89 (V): 0.347 ----- 1.930 -1.477 -0.068 -0.367 RESID 90 (K): 2.287 ----- -1.965 -0.866 -3.168 0.838 RESID 91 (Q): -4.257 ----- -0.690 -0.113 -1.318 0.209 RESID 92 (A): -3.247 ----- 0.313 -0.793 -1.622 0.022 RESID 93 (L): 2.458 ----- 1.069 0.871 -0.696 0.425 RESID 94 (R): -1.741 ----- -0.485 0.114 -2.093 0.622 RESID 95 (E): -3.836 ----- 0.846 -1.052 -1.636 -0.227 RESID 96 (A): 2.335 ----- 1.677 -0.219 -0.840 0.816 RESID 97 (G): 1.488 ----- 2.077 -1.235 ----- 0.919 RESID 98 (D): -0.113 ----- 0.566 -1.089 -2.081 -0.048 RESID 99 (E): 0.202 ----- 0.549 -5.616 -1.486 0.450 RESID 100 (F): 0.973 ----- 1.234 -2.715 1.032 0.608 RESID 101 (E): -2.340 ----- -1.417 -1.099 -0.584 -0.253 RESID 102 (L): 0.056 ----- ----- -1.066 -1.200 -0.289 RESID 103 (R): -3.205 ----- -0.429 2.284 1.111 -0.149 RESID 104 (Y): -0.683 ----- -1.985 2.153 -0.685 -0.288 RESID 105 (R): -0.804 ----- 0.074 -0.402 -1.852 -0.744 RESID 106 (R): -0.016 ----- -0.870 -1.387 -1.930 0.426 RESID 107 (A): -1.403 ----- -2.187 0.164 -1.383 -0.337 RESID 108 (F): 5.422 ----- -0.771 -0.122 0.620 0.733 RESID 109 (S): -1.745 ----- -0.107 -3.422 -1.235 0.209 RESID 110 (D): -2.163 ----- 0.403 0.060 -2.640 -0.321 RESID 111 (L): 0.376 ----- 0.696 -1.015 -0.858 -0.444 RESID 112 (T): -1.200 ----- 0.763 -1.325 -1.149 0.566 RESID 113 (S): -0.288 ----- -1.195 -0.542 -1.083 -0.189 RESID 114 (Q): -2.510 ----- -1.492 -2.043 -1.160 -0.857 RESID 115 (L): 2.718 ----- 1.199 0.453 -0.222 -0.674 RESID 116 (H): 6.826 ----- -1.759 0.463 1.863 0.553 RESID 117 (I): 1.972 ----- 0.080 -0.468 1.958 0.602 RESID 118 (T): -1.161 ----- ----- -1.744 -5.405 0.152 RESID 120 (G): -5.525 ----- 4.974 -1.558 ----- -0.319 RESID 121 (T): -5.037 ----- 2.153 -1.617 -4.748 0.007 RESID 122 (A): -4.245 ----- -1.658 -2.470 0.478 0.046 RESID 123 (Y): 1.085 ----- -1.475 -1.252 -2.224 0.884 RESID 124 (Q): -3.220 ----- -0.038 -0.466 -2.183 -0.216 RESID 125 (S): -1.148 ----- 3.110 0.057 -1.765 -1.363 RESID 126 (F): -11.153 ----- -1.790 0.239 -1.302 -1.884 RESID 127 (E): 0.977 ----- -1.985 -1.806 -0.087 0.771 RESID 128 (Q): -3.911 ----- 0.097 -0.886 -1.903 -0.127 RESID 129 (V): -1.831 ----- -0.586 -1.056 -0.685 -0.742 RESID 130 (V): 0.566 ----- 0.117 -0.665 -0.809 -0.173 RESID 131 (N): -0.692 ----- 1.096 -1.343 -1.946 0.757 RESID 132 (E): -0.597 ----- 1.307 -0.198 -1.889 -0.289 RESID 133 (L): 2.159 ----- 1.471 0.715 -2.375 0.436 RESID 134 (F): -3.659 ----- -0.739 0.445 -2.347 -1.082 RESID 135 (R): 1.338 ----- 0.560 -0.042 -1.943 -0.602 RESID 136 (D): 1.254 ----- -0.768 -0.337 -2.574 0.518 RESID 137 (G): -0.910 ----- -1.053 -2.961 ----- -0.604 RESID 138 (V): -2.992 ----- 0.638 -0.104 -0.775 0.505 RESID 139 (N): -8.979 ----- -1.116 -2.470 -0.397 -2.249 RESID 140 (W): -7.059 ----- -0.099 1.330 1.477 0.210 RESID 141 (G): -1.498 ----- 1.272 0.095 ----- 0.120 RESID 142 (R): -2.028 ----- -0.912 -0.359 -0.348 0.506 RESID 143 (I): 0.810 ----- 1.220 0.699 -2.351 -1.017 RESID 144 (V): 2.072 ----- -0.318 1.531 -0.796 0.848 RESID 145 (A): -2.283 ----- -2.080 -0.889 -1.447 -0.413 RESID 146 (F): 1.887 ----- 1.729 1.064 -0.707 -0.657 RESID 147 (F): 0.199 ----- 0.514 -2.103 1.300 -0.713 RESID 148 (S): 0.194 ----- 0.300 1.814 -1.079 0.650 RESID 149 (F): 2.044 ----- -0.641 -1.768 -1.805 1.300 RESID 150 (G): 2.611 ----- 2.186 2.364 ----- -0.361 RESID 151 (G): -0.154 ----- -0.786 1.520 ----- 0.787 RESID 152 (A): -1.706 ----- -1.823 -0.400 -1.822 0.248 RESID 153 (L): 0.572 ----- 2.146 -0.892 -0.478 0.170 RESID 154 (C): 1.477 ----- 0.643 -1.739 -1.800 0.282 RESID 155 (V): -2.750 ----- -2.285 -0.151 -0.972 0.455 RESID 156 (E): -0.898 ----- -0.845 2.023 -2.653 -0.085 RESID 157 (S): -1.853 ----- -1.705 0.170 -2.555 -0.680 RESID 158 (V): -1.273 ----- -1.894 0.053 -2.397 -0.396 RESID 159 (D): 6.344 ----- 0.687 1.200 -0.594 0.703 RESID 160 (K): -2.144 ----- -2.072 -1.836 -3.798 -0.096 RESID 161 (E): -3.383 ----- -0.589 -0.490 -6.578 -0.001 RESID 162 (M): 4.251 ----- 2.732 -4.025 -3.736 0.070 RESID 163 (Q): 4.977 ----- 2.421 3.569 -1.819 0.810 RESID 164 (V): -5.227 ----- -0.489 -1.401 -1.789 -0.310 RESID 165 (L): -2.742 ----- -0.144 -1.831 -1.220 -0.355 RESID 166 (V): 0.287 ----- -0.186 0.410 -2.220 -1.258 RESID 167 (S): -4.050 ----- 0.382 -1.301 -1.124 0.446 RESID 168 (R): 0.144 ----- -3.052 2.095 -1.833 -0.566 RESID 169 (I): -2.081 ----- 0.226 -1.291 -0.884 -0.535 RESID 170 (A): -2.319 ----- -0.136 -1.498 -1.089 -0.705 RESID 171 (A): -1.005 ----- 1.601 -0.273 -2.112 -0.307 RESID 172 (W): 2.145 ----- 1.119 -2.005 -2.129 0.551 RESID 173 (M): -0.545 ----- -2.507 2.265 -2.877 0.158 RESID 174 (A): -0.121 ----- -0.615 -0.399 -1.295 0.008 RESID 175 (T): -0.168 ----- -1.564 -1.184 -0.733 1.047 RESID 176 (Y): 0.718 ----- 1.892 2.006 -0.477 0.824 RESID 177 (L): 0.270 ----- -0.490 0.059 -0.078 0.035 RESID 178 (N): 2.594 ----- -0.783 0.858 -0.695 0.466 RESID 179 (D): -5.382 ----- 0.449 -1.177 -1.987 0.422 RESID 180 (H): -1.082 ----- 0.979 -0.696 -2.005 0.406 RESID 181 (L): -4.491 ----- -1.000 -0.641 -1.056 -0.214 RESID 182 (E): -0.228 ----- ----- -0.269 -1.742 0.464 RESID 184 (W): -2.764 ----- 0.908 5.206 -0.805 -0.588 RESID 185 (I): 2.937 ----- 0.799 -0.348 -1.795 0.339 RESID 186 (Q): -2.651 ----- 0.473 -1.142 -1.531 0.563 RESID 187 (E): -2.077 ----- -1.977 -1.603 -0.986 -0.781 RESID 188 (N): 1.303 ----- -2.281 -1.838 -2.151 -0.743 RESID 189 (G): 0.560 ----- 2.462 0.010 ----- -0.049 RESID 190 (G): 0.160 ----- -1.647 -1.105 ----- 0.659 RESID 191 (W): -4.763 ----- 0.402 -1.758 -0.831 -0.349 RESID 192 (D): 0.258 ----- 0.846 -0.703 -1.291 0.105 RESID 193 (T): -1.175 ----- -0.983 -0.699 -1.886 -0.010 RESID 194 (F): -1.106 ----- -0.342 0.623 -1.486 -2.105 RESID 195 (V): 1.629 ----- 0.471 0.329 -0.171 0.272 RESID 196 (E): -1.133 ----- -0.904 -1.768 -1.019 -0.055 RESID 197 (L): 0.186 ----- -0.086 -2.078 0.887 -0.128 RESID 198 (Y): -4.204 ----- 0.075 -1.542 -1.070 0.532 RESID 199 (G): 2.709 ----- -0.512 0.580 ----- 0.078 RESID 200 (N): -1.101 ----- -0.070 -1.900 -1.597 0.607 RESID 201 (N): 3.031 ----- 1.142 1.972 0.441 -0.171 RESID 202 (A): 5.897 ----- 1.194 -0.146 -0.028 -0.117 RESID 203 (A): 4.256 ----- 0.151 -0.739 0.236 0.339 RESID 204 (A): 0.023 ----- 0.411 -1.102 -1.961 0.161 RESID 205 (E): 0.685 ----- 0.384 0.360 -0.288 -0.505 RESID 206 (S): -0.049 ----- -0.379 -1.539 -1.214 -0.560 RESID 207 (R): 2.152 ----- 1.333 -1.040 -2.162 -0.227 RESID 208 (K): 1.063 ----- 1.042 -0.146 -0.194 0.085 RESID 209 (G): -0.599 ----- -0.504 -1.193 ----- -0.595 RESID 210 (Q): 0.517 ----- 0.008 -1.222 -2.591 -0.182 RESID 211 (E): 3.291 ----- -0.461 -0.074 -2.047 0.158 DATA CS_STAT_INFO N RMS: 3.135 ppm Count: 202 Average Difference: -0.113 +/- 3.140 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: 1.369 ppm Count: 192 Average Difference: -0.119 +/- 1.368 ppm DATA CS_STAT_INFO CA RMS: 1.710 ppm Count: 202 Average Difference: 0.544 +/- 1.626 ppm DATA CS_STAT_INFO CB RMS: 1.955 ppm Count: 187 Average Difference: 1.364 +/- 1.405 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 202 Average Difference: 0.021 +/- 0.565 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (H): N 117.497 117.497 119.215 -1.718 RESID 2 (H): CA 56.562 56.562 54.636 1.926 RESID 2 (H): CB 38.023 38.023 31.532 6.491 RESID 2 (H): H 7.419 7.419 8.065 -0.646 RESID 4 (M): N 119.344 119.344 120.706 -1.362 RESID 4 (M): C 176.438 176.438 175.781 0.657 RESID 4 (M): CA 55.341 55.341 57.902 -2.561 RESID 4 (M): CB 29.313 29.313 32.775 -3.462 RESID 4 (M): H 8.115 8.115 9.129 -1.014 RESID 5 (S): N 116.171 116.171 110.049 6.122 RESID 5 (S): C 174.320 174.320 173.620 0.700 RESID 5 (S): CA 57.898 57.898 59.447 -1.549 RESID 5 (S): CB 62.533 62.533 61.233 1.300 RESID 5 (S): H 8.224 8.224 8.458 -0.234 RESID 6 (Q): N 122.369 122.369 116.739 5.630 RESID 6 (Q): C 176.418 176.418 175.951 0.467 RESID 6 (Q): CA 55.900 55.900 56.620 -0.720 RESID 6 (Q): CB 28.810 28.810 29.334 -0.524 RESID 6 (Q): H 8.337 8.337 8.081 0.256 RESID 7 (S): N 116.584 116.584 116.126 0.458 RESID 7 (S): C 175.859 175.859 176.228 -0.369 RESID 7 (S): CA 56.260 56.260 61.760 -5.500 RESID 7 (S): CB 61.916 61.916 63.237 -1.321 RESID 7 (S): H 8.221 8.221 8.334 -0.113 RESID 8 (N): N 119.373 119.373 119.993 -0.620 RESID 8 (N): C 177.259 177.259 177.330 -0.071 RESID 8 (N): CA 53.207 53.207 55.736 -2.530 RESID 8 (N): CB 36.664 36.664 37.429 -0.765 RESID 8 (N): H 8.375 8.375 8.664 -0.289 RESID 9 (R): N 119.039 119.039 120.013 -0.974 RESID 9 (R): C 176.977 176.977 177.494 -0.517 RESID 9 (R): CA 58.006 58.006 58.828 -0.822 RESID 9 (R): CB 31.310 31.310 30.035 1.275 RESID 9 (R): H 7.815 7.815 8.543 -0.728 RESID 10 (E): N 117.158 117.158 118.695 -1.537 RESID 10 (E): C 179.475 179.475 178.198 1.277 RESID 10 (E): CA 55.497 55.497 58.190 -2.693 RESID 10 (E): CB 28.993 28.993 30.518 -1.525 RESID 10 (E): H 7.949 7.949 7.856 0.093 RESID 11 (L): N 119.880 119.880 122.176 -2.296 RESID 11 (L): C 178.096 178.096 177.768 0.328 RESID 11 (L): CA 57.201 57.201 58.154 -0.953 RESID 11 (L): CB 39.918 39.918 41.263 -1.345 RESID 11 (L): H 7.807 7.807 7.646 0.161 RESID 12 (V): N 117.702 117.702 117.999 -0.297 RESID 12 (V): C 176.377 176.377 177.151 -0.774 RESID 12 (V): CA 67.088 67.088 66.230 0.858 RESID 12 (V): CB 30.968 30.968 32.045 -1.077 RESID 12 (V): H 7.690 7.690 7.946 -0.256 RESID 13 (V): N 116.258 116.258 115.291 0.967 RESID 13 (V): C 178.416 178.416 177.586 0.830 RESID 13 (V): CA 65.912 65.912 65.523 0.389 RESID 13 (V): CB 28.593 28.593 30.592 -1.999 RESID 13 (V): H 8.225 8.225 7.794 0.431 RESID 14 (D): N 120.362 120.362 121.892 -1.530 RESID 14 (D): C 177.040 177.040 177.462 -0.422 RESID 14 (D): CA 57.978 57.978 57.984 -0.006 RESID 14 (D): CB 42.258 42.258 40.697 1.561 RESID 14 (D): H 7.967 7.967 7.944 0.023 RESID 15 (F): N 119.747 119.747 120.569 -0.822 RESID 15 (F): C 177.876 177.876 177.185 0.691 RESID 15 (F): CA 62.475 62.475 59.622 2.853 RESID 15 (F): CB 38.582 38.582 38.857 -0.275 RESID 15 (F): H 8.308 8.308 8.201 0.107 RESID 16 (L): N 116.203 116.203 120.955 -4.752 RESID 16 (L): C 175.618 175.618 178.455 -2.837 RESID 16 (L): CA 57.578 57.578 58.948 -1.370 RESID 16 (L): CB 40.340 40.340 42.071 -1.731 RESID 16 (L): H 8.718 8.718 8.368 0.350 RESID 17 (S): N 113.607 113.607 114.010 -0.403 RESID 17 (S): C 176.980 176.980 176.788 0.192 RESID 17 (S): CA 62.150 62.150 61.442 0.708 RESID 17 (S): CB 60.854 60.854 63.400 -2.546 RESID 17 (S): H 8.338 8.338 8.391 -0.053 RESID 18 (Y): N 124.591 124.591 119.956 4.635 RESID 18 (Y): C 177.996 177.996 177.636 0.360 RESID 18 (Y): CA 59.279 59.279 59.795 -0.516 RESID 18 (Y): CB 36.345 36.345 37.969 -1.624 RESID 18 (Y): H 8.228 8.228 8.305 -0.077 RESID 19 (K): N 119.761 119.761 120.822 -1.061 RESID 19 (K): C 179.841 179.841 179.115 0.726 RESID 19 (K): CA 56.083 56.083 58.974 -2.891 RESID 19 (K): CB 28.650 28.650 31.915 -3.265 RESID 19 (K): H 8.230 8.230 7.816 0.414 RESID 20 (L): N 118.077 118.077 114.742 3.335 RESID 20 (L): C 179.654 179.654 178.266 1.388 RESID 20 (L): CA 57.978 57.978 57.260 0.718 RESID 20 (L): CB 39.438 39.438 41.425 -1.987 RESID 20 (L): H 8.534 8.534 7.459 1.075 RESID 21 (S): N 117.073 117.073 116.322 0.751 RESID 21 (S): C 178.204 178.204 176.215 1.989 RESID 21 (S): CA 60.375 60.375 61.379 -1.004 RESID 21 (S): CB 61.836 61.836 62.665 -0.829 RESID 21 (S): H 8.239 8.239 7.852 0.387 RESID 22 (Q): N 122.767 122.767 118.803 3.964 RESID 22 (Q): C 176.997 176.997 177.647 -0.650 RESID 22 (Q): CA 57.578 57.578 57.729 -0.151 RESID 22 (Q): CB 27.132 27.132 28.891 -1.759 RESID 22 (Q): H 7.632 7.632 7.494 0.138 RESID 23 (K): N 116.016 116.016 118.115 -2.099 RESID 23 (K): C 175.419 175.419 177.165 -1.746 RESID 23 (K): CA 52.943 52.943 56.776 -3.833 RESID 23 (K): CB 31.048 31.048 33.593 -2.545 RESID 23 (K): H 7.167 7.167 7.799 -0.632 RESID 24 (G): N 105.329 105.329 104.891 0.438 RESID 24 (G): C 173.680 173.680 173.835 -0.155 RESID 24 (G): CA 44.313 44.313 44.608 -0.294 RESID 24 (G): H 7.504 7.504 7.543 -0.039 RESID 25 (Y): N 119.528 119.528 122.693 -3.165 RESID 25 (Y): C 174.779 174.779 174.013 0.766 RESID 25 (Y): CA 57.761 57.761 56.369 1.392 RESID 25 (Y): CB 39.301 39.301 38.223 1.078 RESID 25 (Y): H 7.817 7.817 7.716 0.101 RESID 26 (S): N 115.815 115.815 118.307 -2.492 RESID 26 (S): C 173.860 173.860 174.253 -0.393 RESID 26 (S): CA 56.083 56.083 56.382 -0.299 RESID 26 (S): CB 63.275 63.275 63.405 -0.130 RESID 26 (S): H 8.475 8.475 8.096 0.379 RESID 27 (W): N 126.476 126.476 126.742 -0.266 RESID 27 (W): C 174.141 174.141 178.415 -4.274 RESID 27 (W): CA 58.400 58.400 59.002 -0.602 RESID 27 (W): CB 29.210 29.210 29.107 0.103 RESID 27 (W): H 8.720 8.720 8.165 0.555 RESID 28 (S): N 114.011 114.011 113.077 0.934 RESID 28 (S): C 172.859 172.859 175.822 -2.963 RESID 28 (S): CA 66.186 66.186 59.932 6.254 RESID 28 (S): CB 61.996 61.996 62.837 -0.842 RESID 28 (S): H 8.034 8.034 8.256 -0.222 RESID 29 (Q): N 120.138 120.138 120.610 -0.472 RESID 29 (Q): C 177.250 177.250 176.556 0.694 RESID 29 (Q): CA 55.170 55.170 57.863 -2.693 RESID 29 (Q): CB 28.339 28.339 28.930 -0.591 RESID 29 (Q): H 7.323 7.323 7.598 -0.275 RESID 30 (F): N 113.775 113.775 110.775 3.000 RESID 30 (F): C 176.814 176.814 175.539 1.275 RESID 30 (F): CA 56.163 56.163 56.347 -0.184 RESID 30 (F): CB 37.840 37.840 37.205 0.635 RESID 30 (F): H 6.778 6.778 7.429 -0.651 RESID 31 (S): N 113.941 113.941 120.106 -6.165 RESID 31 (S): C 173.487 173.487 175.544 -2.057 RESID 31 (S): CA 57.841 57.841 61.229 -3.388 RESID 31 (S): CB 63.275 63.275 63.972 -0.697 RESID 31 (S): H 7.530 7.530 8.158 -0.628 RESID 32 (D): N 122.131 122.131 118.251 3.880 RESID 32 (D): C 175.938 175.938 176.289 -0.351 RESID 32 (D): CA 53.446 53.446 55.525 -2.079 RESID 32 (D): CB 39.701 39.701 39.550 0.151 RESID 32 (D): H 8.223 8.223 8.556 -0.333 RESID 33 (V): N 118.703 118.703 108.600 10.103 RESID 33 (V): C 176.001 176.001 177.173 -1.172 RESID 33 (V): CA 61.574 61.574 62.678 -1.104 RESID 33 (V): CB 31.310 31.310 33.228 -1.918 RESID 33 (V): H 7.813 7.813 7.557 0.256 RESID 34 (E): N 123.764 123.764 122.386 1.378 RESID 34 (E): C 176.340 176.340 175.930 0.410 RESID 34 (E): CA 55.523 55.523 57.338 -1.815 RESID 34 (E): CB 28.993 28.993 27.907 1.086 RESID 34 (E): H 8.295 8.295 8.664 -0.369 RESID 35 (E): N 121.359 121.359 119.396 1.963 RESID 35 (E): C 175.838 175.838 175.807 0.031 RESID 35 (E): CA 56.163 56.163 55.800 0.363 RESID 35 (E): CB 28.913 28.913 29.970 -1.057 RESID 35 (E): H 8.017 8.017 7.693 0.324 RESID 36 (N): N 119.106 119.106 116.537 2.569 RESID 36 (N): C 174.719 174.719 174.522 0.197 RESID 36 (N): CA 52.704 52.704 54.408 -1.704 RESID 36 (N): CB 37.680 37.680 37.903 -0.223 RESID 36 (N): H 8.355 8.355 8.242 0.113 RESID 37 (R): N 121.744 121.744 119.868 1.876 RESID 37 (R): C 176.158 176.158 176.094 0.064 RESID 37 (R): CA 55.261 55.261 55.842 -0.580 RESID 37 (R): CB 29.290 29.290 29.896 -0.606 RESID 37 (R): H 8.202 8.202 8.128 0.074 RESID 38 (T): N 115.798 115.798 117.103 -1.305 RESID 38 (T): C 174.120 174.120 174.302 -0.182 RESID 38 (T): CA 61.254 61.254 62.696 -1.442 RESID 38 (T): CB 68.686 68.686 69.136 -0.450 RESID 38 (T): H 8.165 8.165 8.302 -0.137 RESID 39 (E): N 123.018 123.018 122.443 0.575 RESID 39 (E): C 175.359 175.359 175.797 -0.438 RESID 39 (E): CA 55.341 55.341 55.728 -0.387 RESID 39 (E): CB 29.050 29.050 30.922 -1.872 RESID 39 (E): H 8.286 8.286 7.733 0.553 RESID 40 (A): N 126.206 126.206 123.509 2.697 RESID 40 (A): CA 49.587 49.587 51.310 -1.723 RESID 40 (A): CB 16.824 16.824 18.743 -1.919 RESID 40 (A): H 8.266 8.266 8.344 -0.078 RESID 42 (E): N 121.227 121.227 120.347 0.880 RESID 42 (E): C 176.857 176.857 176.392 0.465 RESID 42 (E): CA 56.322 56.322 57.277 -0.955 RESID 42 (E): CB 29.233 29.233 29.111 0.121 RESID 42 (E): H 8.449 8.449 8.056 0.393 RESID 43 (G): N 110.018 110.018 113.659 -3.641 RESID 43 (G): C 174.180 174.180 173.874 0.306 RESID 43 (G): CA 44.496 44.496 44.714 -0.218 RESID 43 (G): H 8.404 8.404 8.363 0.041 RESID 44 (T): N 113.043 113.043 114.650 -1.607 RESID 44 (T): C 174.599 174.599 174.077 0.522 RESID 44 (T): CA 61.174 61.174 62.375 -1.201 RESID 44 (T): CB 68.766 68.766 69.971 -1.205 RESID 44 (T): H 7.960 7.960 8.133 -0.173 RESID 45 (E): N 122.967 122.967 119.407 3.560 RESID 45 (E): C 177.119 177.119 175.393 1.726 RESID 45 (E): CA 56.915 56.915 57.347 -0.432 RESID 45 (E): CB 28.571 28.571 30.745 -2.174 RESID 45 (E): H 8.520 8.520 7.985 0.535 RESID 46 (S): N 115.037 115.037 119.025 -3.988 RESID 46 (S): C 176.105 176.105 174.905 1.200 RESID 46 (S): CA 58.240 58.240 57.992 0.248 RESID 46 (S): CB 62.236 62.236 63.654 -1.417 RESID 46 (S): H 8.044 8.044 8.428 -0.384 RESID 47 (E): N 122.848 122.848 121.627 1.221 RESID 47 (E): C 177.319 177.319 175.681 1.638 RESID 47 (E): CA 56.882 56.882 55.960 0.922 RESID 47 (E): CB 27.155 27.155 28.692 -1.537 RESID 47 (E): H 8.455 8.455 8.800 -0.345 RESID 48 (M): N 119.852 119.852 121.667 -1.815 RESID 48 (M): C 176.280 176.280 175.827 0.453 RESID 48 (M): CA 55.204 55.204 54.544 0.660 RESID 48 (M): CB 28.993 28.993 31.015 -2.022 RESID 48 (M): H 8.112 8.112 7.632 0.480 RESID 49 (E): N 121.577 121.577 119.210 2.367 RESID 49 (E): C 175.978 175.978 176.157 -0.179 RESID 49 (E): CA 55.843 55.843 55.956 -0.113 RESID 49 (E): CB 28.970 28.970 29.723 -0.753 RESID 49 (E): H 8.313 8.313 7.881 0.432 RESID 50 (T): N 117.663 117.663 112.613 5.050 RESID 50 (T): CA 58.959 58.959 57.859 1.100 RESID 50 (T): CB 68.606 68.606 69.210 -0.604 RESID 50 (T): H 8.150 8.150 7.898 0.252 RESID 52 (S): N 115.578 115.578 112.884 2.694 RESID 52 (S): C 174.200 174.200 175.112 -0.912 RESID 52 (S): CA 57.818 57.818 59.567 -1.749 RESID 52 (S): CB 62.613 62.613 63.056 -0.443 RESID 52 (S): H 8.273 8.273 8.247 0.026 RESID 53 (A): N 125.481 125.481 122.897 2.584 RESID 53 (A): C 177.676 177.676 178.276 -0.600 RESID 53 (A): CA 51.665 51.665 53.073 -1.408 RESID 53 (A): CB 17.783 17.783 20.341 -2.558 RESID 53 (A): H 8.198 8.198 7.496 0.702 RESID 54 (I): N 118.586 118.586 121.498 -2.912 RESID 54 (I): C 174.277 174.277 174.737 -0.460 RESID 54 (I): CA 61.494 61.494 60.360 1.134 RESID 54 (I): CB 37.304 37.304 35.450 1.854 RESID 54 (I): H 7.934 7.934 8.191 -0.257 RESID 55 (N): N 121.388 121.388 123.925 -2.537 RESID 55 (N): C 175.159 175.159 175.875 -0.716 RESID 55 (N): CA 52.646 52.646 52.959 -0.313 RESID 55 (N): CB 37.783 37.783 39.321 -1.538 RESID 55 (N): H 8.340 8.340 7.902 0.438 RESID 56 (G): N 108.575 108.575 108.501 0.074 RESID 56 (G): C 173.083 173.083 173.715 -0.632 RESID 56 (G): CA 44.393 44.393 44.933 -0.540 RESID 56 (G): H 8.135 8.135 8.509 -0.374 RESID 57 (N): N 118.964 118.964 120.938 -1.974 RESID 57 (N): CA 58.115 58.115 52.724 5.391 RESID 57 (N): CB 37.828 37.828 38.262 -0.434 RESID 57 (N): H 8.023 8.023 8.414 -0.391 RESID 59 (S): N 114.720 114.720 112.805 1.915 RESID 59 (S): C 174.182 174.182 173.948 0.234 RESID 59 (S): CA 58.217 58.217 57.719 0.498 RESID 59 (S): CB 62.133 62.133 63.881 -1.748 RESID 59 (S): H 8.196 8.196 8.855 -0.659 RESID 60 (W): N 121.715 121.715 120.952 0.763 RESID 60 (W): C 177.557 177.557 174.036 3.521 RESID 60 (W): CA 56.482 56.482 56.975 -0.493 RESID 60 (W): CB 28.274 28.274 28.421 -0.147 RESID 60 (W): H 7.739 7.739 8.356 -0.617 RESID 61 (H): N 126.423 126.423 118.794 7.629 RESID 61 (H): C 177.557 177.557 175.061 2.496 RESID 61 (H): CA 56.379 56.379 55.955 0.424 RESID 61 (H): CB 30.032 30.032 30.754 -0.722 RESID 61 (H): H 7.861 7.861 7.777 0.084 RESID 62 (L): N 122.945 122.945 120.584 2.361 RESID 62 (L): C 176.717 176.717 177.330 -0.613 RESID 62 (L): CA 53.982 53.982 55.460 -1.478 RESID 62 (L): CB 40.477 40.477 42.472 -1.995 RESID 62 (L): H 7.807 7.807 8.161 -0.354 RESID 63 (A): N 123.850 123.850 123.135 0.715 RESID 63 (A): C 179.954 179.954 177.330 2.624 RESID 63 (A): CA 51.448 51.448 52.543 -1.095 RESID 63 (A): CB 17.383 17.383 19.269 -1.886 RESID 63 (A): H 8.086 8.086 7.680 0.406 RESID 64 (D): N 118.641 118.641 119.351 -0.710 RESID 64 (D): C 175.601 175.601 174.802 0.799 RESID 64 (D): CA 53.366 53.366 54.097 -0.731 RESID 64 (D): CB 39.941 39.941 40.921 -0.980 RESID 64 (D): H 8.100 8.100 8.236 -0.136 RESID 65 (S): N 116.272 116.272 115.816 0.456 RESID 65 (S): CA 55.443 55.443 56.308 -0.865 RESID 65 (S): CB 62.396 62.396 65.138 -2.742 RESID 65 (S): H 7.990 7.990 8.177 -0.187 RESID 67 (A): N 123.345 123.345 122.287 1.058 RESID 67 (A): C 175.914 175.914 178.419 -2.505 RESID 67 (A): CA 51.528 51.528 52.334 -0.806 RESID 67 (A): CB 17.566 17.566 18.163 -0.597 RESID 67 (A): H 8.169 8.169 7.909 0.260 RESID 68 (V): N 118.753 118.753 115.843 2.910 RESID 68 (V): CA 61.037 61.037 61.902 -0.865 RESID 68 (V): CB 31.310 31.310 29.945 1.365 RESID 68 (V): H 7.909 7.909 8.307 -0.398 RESID 69 (N): N 121.462 121.462 121.153 0.309 RESID 69 (N): C 175.399 175.399 175.373 0.026 RESID 69 (N): CA 52.726 52.726 52.935 -0.209 RESID 69 (N): CB 37.783 37.783 39.956 -2.172 RESID 69 (N): H 8.369 8.369 7.562 0.807 RESID 70 (G): N 109.223 109.223 111.573 -2.350 RESID 70 (G): C 177.057 177.057 173.974 3.083 RESID 70 (G): CA 44.553 44.553 45.054 -0.501 RESID 70 (G): H 8.248 8.248 8.650 -0.402 RESID 71 (A): N 123.297 123.297 122.248 1.049 RESID 71 (A): C 175.459 175.459 177.170 -1.711 RESID 71 (A): CA 51.767 51.767 52.203 -0.437 RESID 71 (A): CB 17.543 17.543 19.162 -1.619 RESID 71 (A): H 8.065 8.065 8.574 -0.509 RESID 72 (T): N 112.143 112.143 114.422 -2.279 RESID 72 (T): C 174.999 174.999 173.392 1.607 RESID 72 (T): CA 61.094 61.094 61.975 -0.881 RESID 72 (T): CB 68.766 68.766 69.981 -1.215 RESID 72 (T): H 8.024 8.024 7.978 0.046 RESID 73 (G): N 110.366 110.366 110.837 -0.471 RESID 73 (G): C 177.297 177.297 174.848 2.449 RESID 73 (G): CA 44.473 44.473 45.179 -0.707 RESID 73 (G): H 8.227 8.227 8.322 -0.095 RESID 74 (H): N 117.513 117.513 121.033 -3.520 RESID 74 (H): C 177.414 177.414 176.989 0.425 RESID 74 (H): CA 58.006 58.006 58.219 -0.213 RESID 74 (H): CB 27.155 27.155 30.119 -2.964 RESID 74 (H): H 7.853 7.853 8.680 -0.827 RESID 75 (S): N 116.418 116.418 115.871 0.547 RESID 75 (S): C 175.832 175.832 176.792 -0.960 RESID 75 (S): CA 60.514 60.514 60.797 -0.283 RESID 75 (S): CB 62.156 62.156 62.637 -0.481 RESID 75 (S): H 8.169 8.169 8.413 -0.244 RESID 76 (S): N 117.428 117.428 119.399 -1.971 RESID 76 (S): C 176.360 176.360 175.617 0.743 RESID 76 (S): CA 60.398 60.398 61.151 -0.753 RESID 76 (S): CB 61.676 61.676 63.473 -1.797 RESID 76 (S): H 8.253 8.253 8.162 0.091 RESID 77 (S): N 116.656 116.656 115.036 1.620 RESID 77 (S): C 174.420 174.420 173.353 1.067 RESID 77 (S): CA 58.160 58.160 57.740 0.420 RESID 77 (S): CB 62.156 62.156 64.021 -1.865 RESID 77 (S): H 8.240 8.240 7.687 0.553 RESID 78 (L): N 123.323 123.323 124.452 -1.129 RESID 78 (L): C 176.960 176.960 177.073 -0.113 RESID 78 (L): CA 54.484 54.484 56.246 -1.762 RESID 78 (L): CB 40.877 40.877 42.626 -1.749 RESID 78 (L): H 8.125 8.125 7.416 0.709 RESID 79 (D): N 120.229 120.229 125.816 -5.587 RESID 79 (D): C 175.698 175.698 176.665 -0.967 RESID 79 (D): CA 53.685 53.685 53.563 0.122 RESID 79 (D): CB 40.260 40.260 41.932 -1.672 RESID 79 (D): H 8.080 8.080 8.204 -0.124 RESID 80 (A): N 124.162 124.162 121.918 2.244 RESID 80 (A): C 174.240 174.240 176.882 -2.642 RESID 80 (A): CA 51.745 51.745 52.976 -1.231 RESID 80 (A): CB 17.783 17.783 18.602 -0.818 RESID 80 (A): H 8.021 8.021 8.181 -0.160 RESID 81 (R): N 119.064 119.064 118.677 0.387 RESID 81 (R): C 175.961 175.961 175.016 0.945 RESID 81 (R): CA 60.398 60.398 57.136 3.262 RESID 81 (R): CB 31.390 31.390 29.159 2.231 RESID 81 (R): H 7.988 7.988 8.640 -0.652 RESID 82 (E): N 121.381 121.381 118.025 3.356 RESID 82 (E): C 175.858 175.858 175.502 0.356 RESID 82 (E): CA 55.843 55.843 55.492 0.351 RESID 82 (E): CB 28.993 28.993 29.394 -0.401 RESID 82 (E): H 8.269 8.269 8.210 0.059 RESID 83 (V): N 122.576 122.576 117.238 5.338 RESID 83 (V): C 176.340 176.340 175.529 0.811 RESID 83 (V): CA 61.197 61.197 60.549 0.648 RESID 83 (V): CB 29.392 29.392 33.509 -4.117 RESID 83 (V): H 8.664 8.664 7.659 1.005 RESID 84 (I): N 125.510 125.510 120.321 5.189 RESID 84 (I): CA 57.738 57.738 59.506 -1.768 RESID 84 (I): CB 37.121 37.121 36.688 0.433 RESID 84 (I): H 8.282 8.282 8.316 -0.034 RESID 86 (M): N 121.740 121.740 115.275 6.465 RESID 86 (M): C 174.882 174.882 174.750 0.132 RESID 86 (M): CA 55.580 55.580 54.928 0.652 RESID 86 (M): CB 28.890 28.890 34.541 -5.651 RESID 86 (M): H 8.264 8.264 7.301 0.963 RESID 87 (A): N 124.732 124.732 123.324 1.408 RESID 87 (A): C 175.941 175.941 176.056 -0.115 RESID 87 (A): CA 49.850 49.850 52.897 -3.047 RESID 87 (A): CB 17.566 17.566 17.988 -0.422 RESID 87 (A): H 8.079 8.079 8.713 -0.634 RESID 88 (A): N 121.664 121.664 121.246 0.418 RESID 88 (A): C 177.523 177.523 177.914 -0.391 RESID 88 (A): CA 56.151 56.151 51.621 4.530 RESID 88 (A): CB 17.463 17.463 19.127 -1.664 RESID 88 (A): H 7.951 7.951 8.117 -0.166 RESID 89 (V): N 119.415 119.415 118.213 1.202 RESID 89 (V): C 176.857 176.857 175.948 0.909 RESID 89 (V): CA 61.836 61.836 64.344 -2.509 RESID 89 (V): CB 31.071 31.071 31.447 -0.376 RESID 89 (V): H 8.161 8.161 8.227 -0.066 RESID 90 (K): N 121.221 121.221 114.585 6.636 RESID 90 (K): C 175.559 175.559 177.914 -2.355 RESID 90 (K): CA 56.083 56.083 57.227 -1.145 RESID 90 (K): CB 28.913 28.913 32.662 -3.749 RESID 90 (K): H 8.529 8.529 7.972 0.557 RESID 91 (Q): N 115.879 115.879 121.498 -5.619 RESID 91 (Q): C 176.950 176.950 177.889 -0.939 RESID 91 (Q): CA 57.921 57.921 59.205 -1.284 RESID 91 (Q): CB 27.235 27.235 28.407 -1.172 RESID 91 (Q): H 7.973 7.973 7.923 0.050 RESID 92 (A): N 119.538 119.538 121.564 -2.026 RESID 92 (A): C 179.537 179.537 178.970 0.567 RESID 92 (A): CA 54.245 54.245 55.403 -1.158 RESID 92 (A): CB 16.767 16.767 18.610 -1.843 RESID 92 (A): H 7.661 7.661 7.682 -0.021 RESID 93 (L): N 120.236 120.236 118.572 1.664 RESID 93 (L): C 179.075 179.075 178.714 0.361 RESID 93 (L): CA 57.787 57.787 57.391 0.396 RESID 93 (L): CB 40.557 40.557 41.097 -0.540 RESID 93 (L): H 8.544 8.544 7.752 0.792 RESID 94 (R): N 118.361 118.361 119.754 -1.393 RESID 94 (R): C 178.396 178.396 178.381 0.015 RESID 94 (R): CA 59.736 59.736 59.906 -0.170 RESID 94 (R): CB 28.091 28.091 30.096 -2.005 RESID 94 (R): H 8.057 8.057 8.148 -0.091 RESID 95 (E): N 115.851 115.851 119.714 -3.863 RESID 95 (E): C 179.794 179.794 178.439 1.355 RESID 95 (E): CA 58.217 58.217 59.486 -1.270 RESID 95 (E): CB 28.091 28.091 29.755 -1.664 RESID 95 (E): H 7.737 7.737 7.778 -0.041 RESID 96 (A): N 122.958 122.958 120.731 2.227 RESID 96 (A): C 181.313 181.313 179.769 1.544 RESID 96 (A): CA 54.302 54.302 54.638 -0.336 RESID 96 (A): CB 17.703 17.703 18.579 -0.876 RESID 96 (A): H 8.824 8.824 7.850 0.974 RESID 97 (G): N 108.363 108.363 106.451 1.912 RESID 97 (G): C 178.177 178.177 175.928 2.249 RESID 97 (G): CA 45.991 45.991 47.014 -1.023 RESID 97 (G): H 9.088 9.088 8.440 0.648 RESID 98 (D): N 122.197 122.197 123.009 -0.812 RESID 98 (D): C 178.715 178.715 178.036 0.679 RESID 98 (D): CA 57.019 57.019 57.228 -0.209 RESID 98 (D): CB 38.479 38.479 41.004 -2.525 RESID 98 (D): H 8.102 8.102 7.931 0.171 RESID 99 (E): N 120.103 120.103 119.382 0.721 RESID 99 (E): C 179.513 179.513 179.243 0.270 RESID 99 (E): CA 53.752 53.752 59.269 -5.517 RESID 99 (E): CB 28.491 28.491 29.548 -1.057 RESID 99 (E): H 8.115 8.115 7.710 0.405 RESID 100 (F): N 120.218 120.218 117.540 2.678 RESID 100 (F): C 178.618 178.618 177.928 0.690 RESID 100 (F): CA 57.460 57.460 59.828 -2.368 RESID 100 (F): CB 40.336 40.336 38.661 1.675 RESID 100 (F): H 8.535 8.535 7.594 0.941 RESID 101 (E): N 117.531 117.531 121.983 -4.452 RESID 101 (E): C 177.339 177.339 178.880 -1.541 RESID 101 (E): CA 57.601 57.601 60.005 -2.404 RESID 101 (E): CB 28.593 28.593 29.676 -1.083 RESID 101 (E): H 8.032 8.032 8.210 -0.178 RESID 102 (L): N 116.641 116.641 118.815 -2.174 RESID 102 (L): CA 56.588 56.588 57.565 -0.977 RESID 102 (L): CB 40.773 40.773 41.826 -1.053 RESID 102 (L): H 7.369 7.369 8.176 -0.807 RESID 103 (R): N 115.854 115.854 118.412 -2.558 RESID 103 (R): C 177.605 177.605 179.295 -1.690 RESID 103 (R): CA 58.987 58.987 58.968 0.019 RESID 103 (R): CB 31.150 31.150 30.707 0.443 RESID 103 (R): H 7.472 7.472 7.660 -0.188 RESID 104 (Y): N 119.078 119.078 121.586 -2.508 RESID 104 (Y): C 174.962 174.962 177.066 -2.104 RESID 104 (Y): CA 60.841 60.841 60.437 0.404 RESID 104 (Y): CB 36.628 36.628 38.607 -1.979 RESID 104 (Y): H 7.904 7.904 8.969 -1.065 RESID 105 (R): N 119.378 119.378 119.907 -0.529 RESID 105 (R): C 178.395 178.395 177.955 0.440 RESID 105 (R): CA 57.921 57.921 59.584 -1.663 RESID 105 (R): CB 27.794 27.794 29.884 -2.090 RESID 105 (R): H 7.195 7.195 8.165 -0.970 RESID 106 (R): N 118.875 118.875 118.115 0.760 RESID 106 (R): C 177.257 177.257 176.241 1.016 RESID 106 (R): CA 56.915 56.915 56.690 0.225 RESID 106 (R): CB 27.554 27.554 30.612 -3.058 RESID 106 (R): H 8.452 8.452 7.570 0.882 RESID 107 (A): N 121.864 121.864 121.209 0.655 RESID 107 (A): C 175.701 175.701 176.084 -0.383 RESID 107 (A): CA 54.644 54.644 52.776 1.868 RESID 107 (A): CB 17.063 17.063 16.968 0.095 RESID 107 (A): H 7.839 7.839 8.012 -0.173 RESID 108 (F): N 121.984 121.984 113.371 8.613 RESID 108 (F): C 174.982 174.982 174.861 0.121 RESID 108 (F): CA 57.042 57.042 54.859 2.183 RESID 108 (F): CB 39.838 39.838 39.428 0.410 RESID 108 (F): H 8.392 8.392 8.007 0.385 RESID 109 (S): N 114.585 114.585 117.373 -2.788 RESID 109 (S): C 175.421 175.421 175.006 0.415 RESID 109 (S): CA 55.044 55.044 57.054 -2.010 RESID 109 (S): CB 63.241 63.241 64.696 -1.455 RESID 109 (S): H 7.810 7.810 7.311 0.499 RESID 110 (D): N 119.725 119.725 119.753 -0.028 RESID 110 (D): C 178.196 178.196 177.319 0.877 RESID 110 (D): CA 55.980 55.980 56.480 -0.500 RESID 110 (D): CB 37.840 37.840 40.341 -2.501 RESID 110 (D): H 8.380 8.380 8.228 0.152 RESID 111 (L): N 120.827 120.827 119.912 0.915 RESID 111 (L): C 178.804 178.804 177.685 1.119 RESID 111 (L): CA 57.099 57.099 57.975 -0.876 RESID 111 (L): CB 40.797 40.797 42.094 -1.297 RESID 111 (L): H 7.783 7.783 7.537 0.246 RESID 112 (T): N 109.101 109.101 110.954 -1.853 RESID 112 (T): C 177.157 177.157 176.412 0.745 RESID 112 (T): CA 64.690 64.690 65.491 -0.801 RESID 112 (T): CB 67.407 67.407 68.150 -0.743 RESID 112 (T): H 8.331 8.331 7.426 0.905 RESID 113 (S): N 115.811 115.811 115.645 0.166 RESID 113 (S): C 175.319 175.319 175.522 -0.203 RESID 113 (S): CA 59.736 59.736 59.613 0.123 RESID 113 (S): CB 62.213 62.213 62.961 -0.748 RESID 113 (S): H 7.645 7.645 8.133 -0.488 RESID 114 (Q): N 118.421 118.421 120.387 -1.966 RESID 114 (Q): C 175.978 175.978 176.663 -0.685 RESID 114 (Q): CA 56.459 56.459 57.659 -1.200 RESID 114 (Q): CB 28.011 28.011 29.127 -1.116 RESID 114 (Q): H 7.614 7.614 7.833 -0.219 RESID 115 (L): N 118.236 118.236 111.472 6.764 RESID 115 (L): C 176.198 176.198 176.720 -0.522 RESID 115 (L): CA 54.804 54.804 55.398 -0.594 RESID 115 (L): CB 42.555 42.555 43.449 -0.894 RESID 115 (L): H 7.383 7.383 7.462 -0.079 RESID 116 (H): N 119.694 119.694 117.735 1.959 RESID 116 (H): C 174.122 174.122 174.596 -0.474 RESID 116 (H): CA 56.379 56.379 57.170 -0.791 RESID 116 (H): CB 28.251 28.251 29.407 -1.156 RESID 116 (H): H 8.158 8.158 7.798 0.360 RESID 117 (I): N 122.347 122.347 115.859 6.488 RESID 117 (I): C 176.377 176.377 175.828 0.549 RESID 117 (I): CA 60.717 60.717 61.588 -0.871 RESID 117 (I): CB 37.224 37.224 35.687 1.537 RESID 117 (I): H 8.658 8.658 8.387 0.271 RESID 118 (T): N 115.798 115.798 115.692 0.106 RESID 118 (T): CA 57.921 57.921 61.091 -3.170 RESID 118 (T): CB 63.434 63.434 68.979 -5.545 RESID 118 (T): H 8.227 8.227 8.130 0.097 RESID 120 (G): N 109.574 109.574 107.605 1.969 RESID 120 (G): C 180.495 180.495 174.216 6.279 RESID 120 (G): CA 44.393 44.393 43.500 0.893 RESID 120 (G): H 8.429 8.429 7.795 0.634 RESID 121 (T): N 113.419 113.419 116.227 -2.808 RESID 121 (T): C 178.096 178.096 175.344 2.752 RESID 121 (T): CA 62.041 62.041 64.031 -1.990 RESID 121 (T): CB 63.994 63.994 68.818 -4.824 RESID 121 (T): H 7.774 7.774 8.056 -0.282 RESID 122 (A): N 121.876 121.876 124.245 -2.369 RESID 122 (A): C 177.397 177.397 178.472 -1.075 RESID 122 (A): CA 52.624 52.624 52.666 -0.042 RESID 122 (A): CB 18.525 18.525 19.032 -0.507 RESID 122 (A): H 7.944 7.944 7.534 0.410 RESID 123 (Y): N 120.931 120.931 116.044 4.887 RESID 123 (Y): C 176.060 176.060 177.082 -1.022 RESID 123 (Y): CA 60.055 60.055 59.835 0.220 RESID 123 (Y): CB 36.482 36.482 36.152 0.330 RESID 123 (Y): H 8.748 8.748 8.192 0.556 RESID 124 (Q): N 115.002 115.002 118.970 -3.968 RESID 124 (Q): C 178.098 178.098 178.637 -0.539 RESID 124 (Q): CA 58.640 58.640 59.426 -0.786 RESID 124 (Q): CB 26.516 26.516 27.491 -0.975 RESID 124 (Q): H 8.454 8.454 7.802 0.652 RESID 125 (S): N 114.135 114.135 115.313 -1.178 RESID 125 (S): C 179.557 179.557 176.186 3.371 RESID 125 (S): CA 61.357 61.357 60.508 0.849 RESID 125 (S): CB 61.357 61.357 63.312 -1.955 RESID 125 (S): H 7.283 7.283 7.809 -0.526 RESID 126 (F): N 113.327 113.327 123.212 -9.885 RESID 126 (F): C 174.879 174.879 176.656 -1.777 RESID 126 (F): CA 61.117 61.117 60.310 0.807 RESID 126 (F): CB 37.703 37.703 39.105 -1.402 RESID 126 (F): H 6.606 6.606 7.726 -1.120 RESID 127 (E): N 119.398 119.398 119.433 -0.035 RESID 127 (E): C 176.857 176.857 178.543 -1.686 RESID 127 (E): CA 58.058 58.058 59.657 -1.599 RESID 127 (E): CB 28.890 28.890 29.221 -0.331 RESID 127 (E): H 8.546 8.546 8.642 -0.096 RESID 128 (Q): N 114.754 114.754 118.369 -3.615 RESID 128 (Q): C 178.356 178.356 178.228 0.128 RESID 128 (Q): CA 58.080 58.080 58.736 -0.656 RESID 128 (Q): CB 26.995 26.995 29.017 -2.022 RESID 128 (Q): H 7.525 7.525 7.457 0.068 RESID 129 (V): N 118.194 118.194 120.181 -1.987 RESID 129 (V): C 177.756 177.756 177.995 -0.239 RESID 129 (V): CA 65.090 65.090 66.238 -1.148 RESID 129 (V): CB 30.249 30.249 31.024 -0.775 RESID 129 (V): H 7.036 7.036 7.528 -0.492 RESID 130 (V): N 119.459 119.459 119.757 -0.298 RESID 130 (V): C 177.714 177.714 177.143 0.571 RESID 130 (V): CA 65.409 65.409 65.559 -0.150 RESID 130 (V): CB 29.472 29.472 30.901 -1.429 RESID 130 (V): H 7.831 7.831 8.227 -0.396 RESID 131 (N): N 117.212 117.212 118.070 -0.858 RESID 131 (N): C 178.775 178.775 177.788 0.987 RESID 131 (N): CA 54.644 54.644 56.030 -1.386 RESID 131 (N): CB 36.265 36.265 37.796 -1.531 RESID 131 (N): H 8.374 8.374 7.740 0.634 RESID 132 (E): N 118.393 118.393 119.933 -1.540 RESID 132 (E): C 179.097 179.097 177.857 1.240 RESID 132 (E): CA 57.978 57.978 58.023 -0.045 RESID 132 (E): CB 27.372 27.372 29.130 -1.758 RESID 132 (E): H 7.226 7.226 7.535 -0.309 RESID 133 (L): N 120.835 120.835 119.199 1.636 RESID 133 (L): C 178.016 178.016 176.705 1.311 RESID 133 (L): CA 56.802 56.802 56.599 0.202 RESID 133 (L): CB 39.781 39.781 41.834 -2.053 RESID 133 (L): H 7.467 7.467 6.932 0.535 RESID 134 (F): N 112.847 112.847 116.947 -4.100 RESID 134 (F): C 176.258 176.258 177.314 -1.056 RESID 134 (F): CA 56.539 56.539 54.991 1.548 RESID 134 (F): CB 37.863 37.863 39.511 -1.648 RESID 134 (F): H 6.926 6.926 7.702 -0.776 RESID 135 (R): N 123.664 123.664 120.989 2.675 RESID 135 (R): C 176.957 176.957 176.817 0.140 RESID 135 (R): CA 58.937 58.937 58.946 -0.009 RESID 135 (R): CB 28.011 28.011 30.010 -1.999 RESID 135 (R): H 7.144 7.144 7.790 -0.646 RESID 136 (D): N 116.448 116.448 115.222 1.226 RESID 136 (D): C 175.339 175.339 176.131 -0.792 RESID 136 (D): CA 53.343 53.343 53.205 0.138 RESID 136 (D): CB 39.598 39.598 42.225 -2.627 RESID 136 (D): H 8.607 8.607 7.906 0.701 RESID 137 (G): N 108.506 108.506 109.907 -1.401 RESID 137 (G): C 172.324 172.324 173.063 -0.739 RESID 137 (G): CA 42.795 42.795 46.024 -3.229 RESID 137 (G): H 7.468 7.468 8.200 -0.732 RESID 138 (V): N 120.519 120.519 123.019 -2.500 RESID 138 (V): C 174.160 174.160 173.397 0.763 RESID 138 (V): CA 61.893 61.893 61.844 0.049 RESID 138 (V): CB 30.808 30.808 30.870 -0.062 RESID 138 (V): H 8.181 8.181 7.563 0.618 RESID 139 (N): N 115.573 115.573 123.988 -8.415 RESID 139 (N): C 174.959 174.959 176.022 -1.063 RESID 139 (N): CA 51.025 51.025 53.610 -2.585 RESID 139 (N): CB 38.639 38.639 39.708 -1.069 RESID 139 (N): H 6.261 6.261 8.525 -2.264 RESID 140 (W): N 118.231 118.231 125.319 -7.088 RESID 140 (W): C 177.976 177.976 178.033 -0.057 RESID 140 (W): CA 60.135 60.135 59.159 0.976 RESID 140 (W): CB 29.609 29.609 29.201 0.408 RESID 140 (W): H 8.413 8.413 8.660 -0.247 RESID 141 (G): N 106.238 106.238 106.590 -0.352 RESID 141 (G): C 177.297 177.297 175.951 1.346 RESID 141 (G): CA 46.471 46.471 45.664 0.807 RESID 141 (G): H 8.494 8.494 8.462 0.032 RESID 142 (R): N 121.156 121.156 122.415 -1.259 RESID 142 (R): C 177.457 177.457 178.497 -1.040 RESID 142 (R): CA 57.498 57.498 58.425 -0.927 RESID 142 (R): CB 29.609 29.609 29.791 -0.182 RESID 142 (R): H 8.104 8.104 7.503 0.601 RESID 143 (I): N 120.888 120.888 120.427 0.461 RESID 143 (I): C 177.756 177.756 177.224 0.532 RESID 143 (I): CA 65.889 65.889 65.174 0.715 RESID 143 (I): CB 35.603 35.603 38.181 -2.578 RESID 143 (I): H 7.696 7.696 8.819 -1.123 RESID 144 (V): N 120.958 120.958 119.266 1.692 RESID 144 (V): C 177.557 177.557 177.963 -0.406 RESID 144 (V): CA 67.088 67.088 65.949 1.139 RESID 144 (V): CB 30.089 30.089 30.957 -0.868 RESID 144 (V): H 8.229 8.229 7.667 0.562 RESID 145 (A): N 121.229 121.229 123.203 -1.974 RESID 145 (A): C 177.999 177.999 179.664 -1.665 RESID 145 (A): CA 54.062 54.062 54.585 -0.523 RESID 145 (A): CB 16.983 16.983 18.113 -1.129 RESID 145 (A): H 7.579 7.579 7.816 -0.237 RESID 146 (F): N 119.338 119.338 118.775 0.563 RESID 146 (F): C 179.432 179.432 177.618 1.814 RESID 146 (F): CA 61.169 61.169 60.480 0.689 RESID 146 (F): CB 37.863 37.863 38.210 -0.347 RESID 146 (F): H 7.985 7.985 8.507 -0.522 RESID 147 (F): N 119.900 119.900 119.392 0.508 RESID 147 (F): C 177.399 177.399 178.327 -0.928 RESID 147 (F): CA 59.119 59.119 61.250 -2.131 RESID 147 (F): CB 39.438 39.438 38.887 0.551 RESID 147 (F): H 7.824 7.824 8.816 -0.992 RESID 148 (S): N 114.725 114.725 116.606 -1.881 RESID 148 (S): C 177.357 177.357 176.394 0.963 RESID 148 (S): CA 63.115 63.115 62.358 0.757 RESID 148 (S): CB 61.893 61.893 63.021 -1.128 RESID 148 (S): H 8.423 8.423 7.984 0.439 RESID 149 (F): N 124.361 124.361 122.526 1.835 RESID 149 (F): C 176.338 176.338 178.346 -2.008 RESID 149 (F): CA 59.336 59.336 59.508 -0.172 RESID 149 (F): CB 37.281 37.281 37.850 -0.569 RESID 149 (F): H 9.097 9.097 7.332 1.765 RESID 150 (G): N 105.935 105.935 106.450 -0.515 RESID 150 (G): C 176.398 176.398 175.996 0.402 RESID 150 (G): CA 47.030 47.030 47.178 -0.148 RESID 150 (G): H 7.937 7.937 8.810 -0.873 RESID 151 (G): N 107.449 107.449 107.972 -0.523 RESID 151 (G): C 174.300 174.300 175.464 -1.164 RESID 151 (G): CA 46.950 46.950 45.072 1.878 RESID 151 (G): H 8.803 8.803 7.935 0.868 RESID 152 (A): N 124.384 124.384 125.920 -1.536 RESID 152 (A): C 177.636 177.636 178.556 -0.920 RESID 152 (A): CA 54.142 54.142 54.524 -0.382 RESID 152 (A): CB 17.063 17.063 18.048 -0.985 RESID 152 (A): H 8.232 8.232 8.118 0.114 RESID 153 (L): N 118.871 118.871 117.909 0.962 RESID 153 (L): C 179.937 179.937 178.185 1.752 RESID 153 (L): CA 56.588 56.588 57.584 -0.996 RESID 153 (L): CB 40.660 40.660 41.390 -0.730 RESID 153 (L): H 8.159 8.159 7.811 0.348 RESID 154 (C): N 118.554 118.554 117.412 1.142 RESID 154 (C): C 177.332 177.332 176.868 0.464 RESID 154 (C): CA 60.296 60.296 62.336 -2.040 RESID 154 (C): CB 25.237 25.237 26.659 -1.422 RESID 154 (C): H 8.049 8.049 7.402 0.647 RESID 155 (V): N 118.474 118.474 121.297 -2.823 RESID 155 (V): C 175.723 175.723 177.837 -2.114 RESID 155 (V): CA 66.129 66.129 66.374 -0.244 RESID 155 (V): CB 30.728 30.728 31.052 -0.324 RESID 155 (V): H 8.016 8.016 7.471 0.545 RESID 156 (E): N 119.114 119.114 119.162 -0.048 RESID 156 (E): C 178.036 178.036 179.372 -1.336 RESID 156 (E): CA 61.278 61.278 58.753 2.525 RESID 156 (E): CB 27.452 27.452 30.271 -2.819 RESID 156 (E): H 8.025 8.025 7.638 0.386 RESID 157 (S): N 113.391 113.391 117.524 -4.133 RESID 157 (S): C 175.299 175.299 176.419 -1.120 RESID 157 (S): CA 62.373 62.373 62.185 0.188 RESID 157 (S): CB 60.854 60.854 63.193 -2.339 RESID 157 (S): H 7.629 7.629 8.504 -0.875 RESID 158 (V): N 120.493 120.493 120.540 -0.047 RESID 158 (V): C 173.977 173.977 175.649 -1.672 RESID 158 (V): CA 65.729 65.729 65.744 -0.015 RESID 158 (V): CB 29.609 29.609 31.775 -2.166 RESID 158 (V): H 7.374 7.374 7.828 -0.454 RESID 159 (D): N 123.215 123.215 117.870 5.345 RESID 159 (D): C 177.696 177.696 177.663 0.033 RESID 159 (D): CA 56.619 56.619 55.703 0.916 RESID 159 (D): CB 39.918 39.918 40.989 -1.071 RESID 159 (D): H 8.309 8.309 7.516 0.793 RESID 160 (K): N 115.648 115.648 118.349 -2.701 RESID 160 (K): C 174.839 174.839 177.008 -2.169 RESID 160 (K): CA 55.101 55.101 58.308 -3.207 RESID 160 (K): CB 30.488 30.488 33.165 -2.677 RESID 160 (K): H 7.541 7.541 7.456 0.085 RESID 161 (E): N 113.911 113.911 116.041 -2.130 RESID 161 (E): C 175.781 175.781 176.591 -0.810 RESID 161 (E): CA 56.779 56.779 57.398 -0.619 RESID 161 (E): CB 25.054 25.054 32.363 -7.309 RESID 161 (E): H 7.842 7.842 7.899 -0.057 RESID 162 (M): N 118.882 118.882 113.869 5.013 RESID 162 (M): C 176.597 176.597 174.967 1.630 RESID 162 (M): CA 52.646 52.646 56.832 -4.186 RESID 162 (M): CB 30.488 30.488 34.055 -3.567 RESID 162 (M): H 8.420 8.420 8.289 0.131 RESID 163 (Q): N 119.366 119.366 114.937 4.429 RESID 163 (Q): C 177.397 177.397 174.837 2.560 RESID 163 (Q): CA 59.176 59.176 56.179 2.997 RESID 163 (Q): CB 26.093 26.093 28.188 -2.095 RESID 163 (Q): H 8.615 8.615 7.944 0.671 RESID 164 (V): N 116.957 116.957 120.882 -3.925 RESID 164 (V): C 175.459 175.459 175.782 -0.323 RESID 164 (V): CA 62.852 62.852 64.034 -1.182 RESID 164 (V): CB 30.089 30.089 31.262 -1.173 RESID 164 (V): H 7.938 7.938 8.401 -0.463 RESID 165 (L): N 117.124 117.124 118.047 -0.923 RESID 165 (L): C 177.714 177.714 178.265 -0.551 RESID 165 (L): CA 55.683 55.683 57.320 -1.637 RESID 165 (L): CB 39.678 39.678 41.513 -1.835 RESID 165 (L): H 7.741 7.741 8.176 -0.435 RESID 166 (V): N 119.434 119.434 119.156 0.278 RESID 166 (V): C 176.817 176.817 177.795 -0.978 RESID 166 (V): CA 66.848 66.848 66.901 -0.053 RESID 166 (V): CB 29.370 29.370 31.464 -2.094 RESID 166 (V): H 7.342 7.342 8.322 -0.980 RESID 167 (S): N 110.775 110.775 114.760 -3.985 RESID 167 (S): C 176.737 176.737 176.198 0.539 RESID 167 (S): CA 60.215 60.215 61.648 -1.433 RESID 167 (S): CB 61.654 61.654 62.696 -1.042 RESID 167 (S): H 8.099 8.099 7.817 0.282 RESID 168 (R): N 122.916 122.916 121.783 1.133 RESID 168 (R): C 175.439 175.439 178.688 -3.249 RESID 168 (R): CA 60.615 60.615 59.211 1.404 RESID 168 (R): CB 28.011 28.011 30.208 -2.197 RESID 168 (R): H 6.596 6.596 7.493 -0.897 RESID 169 (I): N 118.335 118.335 120.647 -2.312 RESID 169 (I): C 177.779 177.779 177.787 -0.008 RESID 169 (I): CA 64.131 64.131 65.459 -1.328 RESID 169 (I): CB 36.961 36.961 37.990 -1.029 RESID 169 (I): H 7.928 7.928 8.585 -0.657 RESID 170 (A): N 119.271 119.271 121.673 -2.402 RESID 170 (A): C 179.195 179.195 179.295 -0.100 RESID 170 (A): CA 53.902 53.902 55.356 -1.454 RESID 170 (A): CB 16.824 16.824 17.984 -1.160 RESID 170 (A): H 7.672 7.672 8.725 -1.053 RESID 171 (A): N 120.393 120.393 121.757 -1.364 RESID 171 (A): C 180.833 180.833 178.957 1.876 RESID 171 (A): CA 54.142 54.142 54.732 -0.590 RESID 171 (A): CB 16.504 16.504 18.294 -1.790 RESID 171 (A): H 7.258 7.258 7.971 -0.713 RESID 172 (W): N 121.501 121.501 119.031 2.470 RESID 172 (W): C 179.350 179.350 177.945 1.405 RESID 172 (W): CA 57.019 57.019 59.559 -2.540 RESID 172 (W): CB 27.292 27.292 29.356 -2.064 RESID 172 (W): H 8.936 8.936 8.242 0.694 RESID 173 (M): N 117.211 117.211 119.252 -2.041 RESID 173 (M): C 176.158 176.158 178.047 -1.889 RESID 173 (M): CA 60.238 60.238 59.008 1.230 RESID 173 (M): CB 28.833 28.833 32.891 -4.058 RESID 173 (M): H 8.885 8.885 8.525 0.360 RESID 174 (A): N 120.901 120.901 119.360 1.541 RESID 174 (A): C 178.875 178.875 179.101 -0.226 RESID 174 (A): CA 54.861 54.861 54.796 0.065 RESID 174 (A): CB 16.687 16.687 18.273 -1.587 RESID 174 (A): H 8.206 8.206 8.169 0.037 RESID 175 (T): N 116.591 116.591 114.888 1.703 RESID 175 (T): C 174.782 174.782 176.502 -1.720 RESID 175 (T): CA 66.209 66.209 66.287 -0.078 RESID 175 (T): CB 68.046 68.046 69.320 -1.274 RESID 175 (T): H 8.530 8.530 7.424 1.106 RESID 176 (Y): N 123.375 123.375 122.898 0.477 RESID 176 (Y): C 179.255 179.255 177.749 1.506 RESID 176 (Y): CA 62.373 62.373 61.634 0.739 RESID 176 (Y): CB 37.863 37.863 38.939 -1.076 RESID 176 (Y): H 8.822 8.822 8.557 0.265 RESID 177 (L): N 119.511 119.511 119.482 0.029 RESID 177 (L): C 177.979 177.979 177.377 0.602 RESID 177 (L): CA 58.457 58.457 58.256 0.201 RESID 177 (L): CB 41.276 41.276 42.191 -0.916 RESID 177 (L): H 8.759 8.759 8.662 0.096 RESID 178 (N): N 117.233 117.233 113.119 4.114 RESID 178 (N): C 176.021 176.021 175.201 0.820 RESID 178 (N): CA 55.843 55.843 55.375 0.468 RESID 178 (N): CB 38.103 38.103 38.742 -0.639 RESID 178 (N): H 8.333 8.333 8.058 0.275 RESID 179 (D): N 115.264 115.264 117.173 -1.909 RESID 179 (D): C 177.557 177.557 178.376 -0.819 RESID 179 (D): CA 55.900 55.900 56.366 -0.466 RESID 179 (D): CB 39.279 39.279 41.669 -2.390 RESID 179 (D): H 8.451 8.451 7.722 0.729 RESID 180 (H): N 111.728 111.728 121.692 -9.964 RESID 180 (H): C 175.479 175.479 176.824 -1.345 RESID 180 (H): CA 55.421 55.421 59.185 -3.764 RESID 180 (H): CB 29.609 29.609 30.007 -0.398 RESID 180 (H): H 8.073 8.073 8.387 -0.314 RESID 181 (L): N 116.833 116.833 117.358 -0.525 RESID 181 (L): C 176.160 176.160 177.608 -1.448 RESID 181 (L): CA 55.021 55.021 54.216 0.805 RESID 181 (L): CB 41.756 41.756 40.817 0.939 RESID 181 (L): H 7.183 7.183 7.717 -0.534 RESID 182 (E): N 121.364 121.364 121.671 -0.307 RESID 182 (E): CA 61.014 61.014 62.183 -1.169 RESID 182 (E): CB 25.956 25.956 28.268 -2.312 RESID 182 (E): H 8.596 8.596 7.597 0.999 RESID 184 (W): N 117.804 117.804 118.940 -1.136 RESID 184 (W): C 179.217 179.217 178.929 0.288 RESID 184 (W): CA 65.672 65.672 59.848 5.824 RESID 184 (W): CB 29.073 29.073 29.240 -0.167 RESID 184 (W): H 7.070 7.070 7.485 -0.415 RESID 185 (I): N 121.825 121.825 119.508 2.317 RESID 185 (I): C 178.655 178.655 177.755 0.900 RESID 185 (I): CA 65.272 65.272 65.701 -0.429 RESID 185 (I): CB 35.945 35.945 37.759 -1.814 RESID 185 (I): H 8.396 8.396 8.536 -0.140 RESID 186 (Q): N 116.489 116.489 118.249 -1.760 RESID 186 (Q): C 179.035 179.035 177.789 1.246 RESID 186 (Q): CA 57.818 57.818 58.839 -1.021 RESID 186 (Q): CB 26.813 26.813 28.608 -1.795 RESID 186 (Q): H 8.374 8.374 8.097 0.277 RESID 187 (E): N 118.764 118.764 119.430 -0.666 RESID 187 (E): C 176.458 176.458 178.358 -1.900 RESID 187 (E): CA 57.019 57.019 58.176 -1.157 RESID 187 (E): CB 28.411 28.411 29.975 -1.564 RESID 187 (E): H 7.515 7.515 7.941 -0.426 RESID 188 (N): N 116.561 116.561 116.097 0.464 RESID 188 (N): C 173.620 173.620 176.672 -3.052 RESID 188 (N): CA 52.863 52.863 55.359 -2.496 RESID 188 (N): CB 36.721 36.721 39.161 -2.440 RESID 188 (N): H 7.092 7.092 8.507 -1.415 RESID 189 (G): N 104.897 104.897 103.978 0.919 RESID 189 (G): C 175.658 175.658 173.709 1.949 RESID 189 (G): CA 44.792 44.792 44.737 0.055 RESID 189 (G): H 7.339 7.339 7.520 -0.181 RESID 190 (G): N 108.292 108.292 107.582 0.710 RESID 190 (G): C 173.021 173.021 173.521 -0.500 RESID 190 (G): CA 43.354 43.354 44.317 -0.963 RESID 190 (G): H 8.462 8.462 7.962 0.500 RESID 191 (W): N 118.031 118.031 121.774 -3.743 RESID 191 (W): C 178.136 178.136 177.651 0.485 RESID 191 (W): CA 59.416 59.416 59.822 -0.406 RESID 191 (W): CB 28.650 28.650 29.665 -1.015 RESID 191 (W): H 8.673 8.673 8.586 0.087 RESID 192 (D): N 117.298 117.298 117.816 -0.518 RESID 192 (D): C 179.058 179.058 178.380 0.678 RESID 192 (D): CA 56.859 56.859 58.250 -1.391 RESID 192 (D): CB 39.279 39.279 40.479 -1.200 RESID 192 (D): H 8.846 8.846 8.621 0.225 RESID 193 (T): N 116.061 116.061 116.966 -0.905 RESID 193 (T): C 174.979 174.979 176.251 -1.272 RESID 193 (T): CA 65.649 65.649 65.930 -0.281 RESID 193 (T): CB 67.327 67.327 69.046 -1.719 RESID 193 (T): H 7.431 7.431 7.409 0.022 RESID 194 (F): N 121.789 121.789 122.967 -1.178 RESID 194 (F): C 176.418 176.418 176.836 -0.418 RESID 194 (F): CA 61.014 61.014 61.605 -0.591 RESID 194 (F): CB 36.881 36.881 38.984 -2.103 RESID 194 (F): H 6.527 6.527 8.709 -2.182 RESID 195 (V): N 116.988 116.988 118.582 -1.594 RESID 195 (V): C 178.078 178.078 178.005 0.073 RESID 195 (V): CA 65.752 65.752 65.660 0.092 RESID 195 (V): CB 30.488 30.488 30.707 -0.219 RESID 195 (V): H 7.747 7.747 8.122 -0.375 RESID 196 (E): N 120.171 120.171 120.420 -0.249 RESID 196 (E): C 177.976 177.976 179.233 -1.257 RESID 196 (E): CA 58.320 58.320 59.964 -1.644 RESID 196 (E): CB 28.673 28.673 29.635 -0.962 RESID 196 (E): H 7.497 7.497 7.685 -0.188 RESID 197 (L): N 117.210 117.210 116.783 0.427 RESID 197 (L): C 178.376 178.376 178.244 0.132 RESID 197 (L): CA 55.900 55.900 57.401 -1.501 RESID 197 (L): CB 42.395 42.395 41.462 0.934 RESID 197 (L): H 7.626 7.626 7.637 -0.011 RESID 198 (Y): N 115.681 115.681 119.641 -3.960 RESID 198 (Y): C 176.577 176.577 177.062 -0.485 RESID 198 (Y): CA 58.377 58.377 59.927 -1.550 RESID 198 (Y): CB 37.521 37.521 38.299 -0.778 RESID 198 (Y): H 8.081 8.081 7.700 0.381 RESID 199 (G): N 108.201 108.201 105.091 3.110 RESID 199 (G): C 173.640 173.640 174.480 -0.840 RESID 199 (G): CA 44.553 44.553 45.058 -0.505 RESID 199 (G): H 8.032 8.032 8.231 -0.199 RESID 200 (N): N 118.385 118.385 116.923 1.462 RESID 200 (N): C 175.081 175.081 174.641 0.440 RESID 200 (N): CA 52.784 52.784 53.891 -1.107 RESID 200 (N): CB 37.441 37.441 40.308 -2.867 RESID 200 (N): H 8.300 8.300 7.397 0.903 RESID 201 (N): N 118.772 118.772 115.572 3.200 RESID 201 (N): C 175.239 175.239 173.306 1.933 RESID 201 (N): CA 55.660 55.660 53.837 1.823 RESID 201 (N): CB 37.441 37.441 40.049 -2.608 RESID 201 (N): H 8.351 8.351 8.139 0.212 RESID 202 (A): N 123.312 123.312 122.481 0.831 RESID 202 (A): C 178.056 178.056 177.330 0.726 RESID 202 (A): CA 52.384 52.384 52.416 -0.032 RESID 202 (A): CB 17.543 17.543 18.155 -0.612 RESID 202 (A): H 8.096 8.096 8.026 0.070 RESID 203 (A): N 121.596 121.596 123.037 -1.441 RESID 203 (A): C 178.056 178.056 177.551 0.505 RESID 203 (A): CA 52.224 52.224 54.402 -2.178 RESID 203 (A): CB 17.303 17.303 18.958 -1.655 RESID 203 (A): H 8.048 8.048 8.446 -0.398 RESID 204 (A): N 122.138 122.138 118.712 3.426 RESID 204 (A): C 178.516 178.516 176.722 1.794 RESID 204 (A): CA 52.384 52.384 51.331 1.052 RESID 204 (A): CB 17.303 17.303 18.990 -1.687 RESID 204 (A): H 7.948 7.948 8.157 -0.209 RESID 205 (E): N 118.578 118.578 119.930 -1.352 RESID 205 (E): C 177.137 177.137 176.868 0.269 RESID 205 (E): CA 56.699 56.699 58.563 -1.864 RESID 205 (E): CB 28.411 28.411 30.596 -2.185 RESID 205 (E): H 8.204 8.204 8.154 0.050 RESID 206 (S): N 115.312 115.312 112.975 2.337 RESID 206 (S): C 174.719 174.719 176.551 -1.832 RESID 206 (S): CA 58.377 58.377 59.526 -1.149 RESID 206 (S): CB 62.373 62.373 63.131 -0.758 RESID 206 (S): H 8.045 8.045 8.575 -0.530 RESID 207 (R): N 121.799 121.799 122.451 -0.652 RESID 207 (R): C 175.978 175.978 176.643 -0.665 RESID 207 (R): CA 55.740 55.740 58.111 -2.371 RESID 207 (R): CB 28.571 28.571 30.364 -1.794 RESID 207 (R): H 7.999 7.999 8.337 -0.338 RESID 208 (K): N 121.165 121.165 117.971 3.194 RESID 208 (K): C 177.157 177.157 175.382 1.775 RESID 208 (K): CA 56.220 56.220 55.742 0.478 RESID 208 (K): CB 31.128 31.128 32.936 -1.808 RESID 208 (K): H 8.164 8.164 7.863 0.301 RESID 209 (G): N 109.505 109.505 108.073 1.432 RESID 209 (G): C 173.900 173.900 173.633 0.267 RESID 209 (G): CA 44.553 44.553 45.634 -1.081 RESID 209 (G): H 8.342 8.342 7.965 0.377 RESID 210 (Q): N 119.207 119.207 117.644 1.563 RESID 210 (Q): C 176.877 176.877 174.908 1.969 RESID 210 (Q): CA 55.101 55.101 54.687 0.414 RESID 210 (Q): CB 28.011 28.011 31.237 -3.226 RESID 210 (Q): H 8.060 8.060 8.184 -0.124 RESID 211 (E): N 121.150 121.150 120.338 0.812 RESID 211 (E): C 175.741 175.741 175.832 -0.091 RESID 211 (E): CA 56.300 56.300 56.707 -0.407 RESID 211 (E): CB 28.913 28.913 29.700 -0.787 RESID 211 (E): H 8.517 8.517 8.620 -0.103 N HA C CA CB H RESID 4 (M): -1.362 ----- 0.657 -2.561 -3.462 -1.014 RESID 5 (S): 6.122 ----- 0.700 -1.549 1.300 -0.234 RESID 6 (Q): 5.630 ----- 0.467 -0.720 -0.524 0.256 RESID 7 (S): 0.458 ----- -0.369 -5.500 -1.321 -0.113 RESID 8 (N): -0.620 ----- -0.071 -2.530 -0.765 -0.289 RESID 9 (R): -0.974 ----- -0.517 -0.822 1.275 -0.728 RESID 10 (E): -1.537 ----- 1.277 -2.693 -1.525 0.093 RESID 11 (L): -2.296 ----- 0.328 -0.953 -1.345 0.161 RESID 12 (V): -0.297 ----- -0.774 0.858 -1.077 -0.256 RESID 13 (V): 0.967 ----- 0.830 0.389 -1.999 0.431 RESID 14 (D): -1.530 ----- -0.422 -0.006 1.561 0.023 RESID 15 (F): -0.822 ----- 0.691 2.853 -0.275 0.107 RESID 16 (L): -4.752 ----- -2.837 -1.370 -1.731 0.350 RESID 17 (S): -0.403 ----- 0.192 0.708 -2.546 -0.053 RESID 18 (Y): 4.635 ----- 0.360 -0.516 -1.624 -0.077 RESID 19 (K): -1.061 ----- 0.726 -2.891 -3.265 0.414 RESID 20 (L): 3.335 ----- 1.388 0.718 -1.987 1.075 RESID 21 (S): 0.751 ----- 1.989 -1.004 -0.829 0.387 RESID 22 (Q): 3.964 ----- -0.650 -0.151 -1.759 0.138 RESID 23 (K): -2.099 ----- -1.746 -3.833 -2.545 -0.632 RESID 24 (G): 0.438 ----- -0.155 -0.294 ----- -0.039 RESID 25 (Y): -3.165 ----- 0.766 1.392 1.078 0.101 RESID 26 (S): -2.492 ----- -0.393 -0.299 -0.130 0.379 RESID 27 (W): -0.266 ----- -4.274 -0.602 0.103 0.555 RESID 28 (S): 0.934 ----- -2.963 6.254 -0.842 -0.222 RESID 29 (Q): -0.472 ----- 0.694 -2.693 -0.591 -0.275 RESID 30 (F): 3.000 ----- 1.275 -0.184 0.635 -0.651 RESID 31 (S): -6.165 ----- -2.057 -3.388 -0.697 -0.628 RESID 32 (D): 3.880 ----- -0.351 -2.079 0.151 -0.333 RESID 33 (V): 10.103 ----- -1.172 -1.104 -1.918 0.256 RESID 34 (E): 1.378 ----- 0.410 -1.815 1.086 -0.369 RESID 35 (E): 1.963 ----- 0.031 0.363 -1.057 0.324 RESID 36 (N): 2.569 ----- 0.197 -1.704 -0.223 0.113 RESID 37 (R): 1.876 ----- 0.064 -0.580 -0.606 0.074 RESID 38 (T): -1.305 ----- -0.182 -1.442 -0.450 -0.137 RESID 39 (E): 0.575 ----- -0.438 -0.387 -1.872 0.553 RESID 40 (A): 2.697 ----- ----- -1.723 -1.919 -0.078 RESID 42 (E): 0.880 ----- 0.465 -0.955 0.121 0.393 RESID 43 (G): -3.641 ----- 0.306 -0.218 ----- 0.041 RESID 44 (T): -1.607 ----- 0.522 -1.201 -1.205 -0.173 RESID 45 (E): 3.560 ----- 1.726 -0.432 -2.174 0.535 RESID 46 (S): -3.988 ----- 1.200 0.248 -1.417 -0.384 RESID 47 (E): 1.221 ----- 1.638 0.922 -1.537 -0.345 RESID 48 (M): -1.815 ----- 0.453 0.660 -2.022 0.480 RESID 49 (E): 2.367 ----- -0.179 -0.113 -0.753 0.432 RESID 50 (T): 5.050 ----- ----- 1.100 -0.604 0.252 RESID 52 (S): 2.694 ----- -0.912 -1.749 -0.443 0.026 RESID 53 (A): 2.584 ----- -0.600 -1.408 -2.558 0.702 RESID 54 (I): -2.912 ----- -0.460 1.134 1.854 -0.257 RESID 55 (N): -2.537 ----- -0.716 -0.313 -1.538 0.438 RESID 56 (G): 0.074 ----- -0.632 -0.540 ----- -0.374 RESID 57 (N): -1.974 ----- ----- 5.391 -0.434 -0.391 RESID 59 (S): 1.915 ----- 0.234 0.498 -1.748 -0.659 RESID 60 (W): 0.763 ----- 3.521 -0.493 -0.147 -0.617 RESID 61 (H): 7.629 ----- 2.496 0.424 -0.722 0.084 RESID 62 (L): 2.361 ----- -0.613 -1.478 -1.995 -0.354 RESID 63 (A): 0.715 ----- 2.624 -1.095 -1.886 0.406 RESID 64 (D): -0.710 ----- 0.799 -0.731 -0.980 -0.136 RESID 65 (S): 0.456 ----- ----- -0.865 -2.742 -0.187 RESID 67 (A): 1.058 ----- -2.505 -0.806 -0.597 0.260 RESID 68 (V): 2.910 ----- ----- -0.865 1.365 -0.398 RESID 69 (N): 0.309 ----- 0.026 -0.209 -2.172 0.807 RESID 70 (G): -2.350 ----- 3.083 -0.501 ----- -0.402 RESID 71 (A): 1.049 ----- -1.711 -0.437 -1.619 -0.509 RESID 72 (T): -2.279 ----- 1.607 -0.881 -1.215 0.046 RESID 73 (G): -0.471 ----- 2.449 -0.707 ----- -0.095 RESID 74 (H): -3.520 ----- 0.425 -0.213 -2.964 -0.827 RESID 75 (S): 0.547 ----- -0.960 -0.283 -0.481 -0.244 RESID 76 (S): -1.971 ----- 0.743 -0.753 -1.797 0.091 RESID 77 (S): 1.620 ----- 1.067 0.420 -1.865 0.553 RESID 78 (L): -1.129 ----- -0.113 -1.762 -1.749 0.709 RESID 79 (D): -5.587 ----- -0.967 0.122 -1.672 -0.124 RESID 80 (A): 2.244 ----- -2.642 -1.231 -0.818 -0.160 RESID 81 (R): 0.387 ----- 0.945 3.262 2.231 -0.652 RESID 82 (E): 3.356 ----- 0.356 0.351 -0.401 0.059 RESID 83 (V): 5.338 ----- 0.811 0.648 -4.117 1.005 RESID 84 (I): 5.189 ----- ----- -1.768 0.433 -0.034 RESID 86 (M): 6.465 ----- 0.132 0.652 -5.651 0.963 RESID 87 (A): 1.408 ----- -0.115 -3.047 -0.422 -0.634 RESID 88 (A): 0.418 ----- -0.391 4.530 -1.664 -0.166 RESID 89 (V): 1.202 ----- 0.909 -2.509 -0.376 -0.066 RESID 90 (K): 6.636 ----- -2.355 -1.145 -3.749 0.557 RESID 91 (Q): -5.619 ----- -0.939 -1.284 -1.172 0.050 RESID 92 (A): -2.026 ----- 0.567 -1.158 -1.843 -0.021 RESID 93 (L): 1.664 ----- 0.361 0.396 -0.540 0.792 RESID 94 (R): -1.393 ----- 0.015 -0.170 -2.005 -0.091 RESID 95 (E): -3.863 ----- 1.355 -1.270 -1.664 -0.041 RESID 96 (A): 2.227 ----- 1.544 -0.336 -0.876 0.974 RESID 97 (G): 1.912 ----- 2.249 -1.023 ----- 0.648 RESID 98 (D): -0.812 ----- 0.679 -0.209 -2.525 0.171 RESID 99 (E): 0.721 ----- 0.270 -5.517 -1.057 0.405 RESID 100 (F): 2.678 ----- 0.690 -2.368 1.675 0.941 RESID 101 (E): -4.452 ----- -1.541 -2.404 -1.083 -0.178 RESID 102 (L): -2.174 ----- ----- -0.977 -1.053 -0.807 RESID 103 (R): -2.558 ----- -1.690 0.019 0.443 -0.188 RESID 104 (Y): -2.508 ----- -2.104 0.404 -1.979 -1.065 RESID 105 (R): -0.529 ----- 0.440 -1.663 -2.090 -0.970 RESID 106 (R): 0.760 ----- 1.016 0.225 -3.058 0.882 RESID 107 (A): 0.655 ----- -0.383 1.868 0.095 -0.173 RESID 108 (F): 8.613 ----- 0.121 2.183 0.410 0.385 RESID 109 (S): -2.788 ----- 0.415 -2.010 -1.455 0.499 RESID 110 (D): -0.028 ----- 0.877 -0.500 -2.501 0.152 RESID 111 (L): 0.915 ----- 1.119 -0.876 -1.297 0.246 RESID 112 (T): -1.853 ----- 0.745 -0.801 -0.743 0.905 RESID 113 (S): 0.166 ----- -0.203 0.123 -0.748 -0.488 RESID 114 (Q): -1.966 ----- -0.685 -1.200 -1.116 -0.219 RESID 115 (L): 6.764 ----- -0.522 -0.594 -0.894 -0.079 RESID 116 (H): 1.959 ----- -0.474 -0.791 -1.156 0.360 RESID 117 (I): 6.488 ----- 0.549 -0.871 1.537 0.271 RESID 118 (T): 0.106 ----- ----- -3.170 -5.545 0.097 RESID 120 (G): 1.969 ----- 6.279 0.893 ----- 0.634 RESID 121 (T): -2.808 ----- 2.752 -1.990 -4.824 -0.282 RESID 122 (A): -2.369 ----- -1.075 -0.042 -0.507 0.410 RESID 123 (Y): 4.887 ----- -1.022 0.220 0.330 0.556 RESID 124 (Q): -3.968 ----- -0.539 -0.786 -0.975 0.652 RESID 125 (S): -1.178 ----- 3.371 0.849 -1.955 -0.526 RESID 126 (F): -9.885 ----- -1.777 0.807 -1.402 -1.120 RESID 127 (E): -0.035 ----- -1.686 -1.599 -0.331 -0.096 RESID 128 (Q): -3.615 ----- 0.128 -0.656 -2.022 0.068 RESID 129 (V): -1.987 ----- -0.239 -1.148 -0.775 -0.492 RESID 130 (V): -0.298 ----- 0.571 -0.150 -1.429 -0.396 RESID 131 (N): -0.858 ----- 0.987 -1.386 -1.531 0.634 RESID 132 (E): -1.540 ----- 1.240 -0.045 -1.758 -0.309 RESID 133 (L): 1.636 ----- 1.311 0.202 -2.053 0.535 RESID 134 (F): -4.100 ----- -1.056 1.548 -1.648 -0.776 RESID 135 (R): 2.675 ----- 0.140 -0.009 -1.999 -0.646 RESID 136 (D): 1.226 ----- -0.792 0.138 -2.627 0.701 RESID 137 (G): -1.401 ----- -0.739 -3.229 ----- -0.732 RESID 138 (V): -2.500 ----- 0.763 0.049 -0.062 0.618 RESID 139 (N): -8.415 ----- -1.063 -2.585 -1.069 -2.264 RESID 140 (W): -7.088 ----- -0.057 0.976 0.408 -0.247 RESID 141 (G): -0.352 ----- 1.346 0.807 ----- 0.032 RESID 142 (R): -1.259 ----- -1.040 -0.927 -0.182 0.601 RESID 143 (I): 0.461 ----- 0.532 0.715 -2.578 -1.123 RESID 144 (V): 1.692 ----- -0.406 1.139 -0.868 0.562 RESID 145 (A): -1.974 ----- -1.665 -0.523 -1.129 -0.237 RESID 146 (F): 0.563 ----- 1.814 0.689 -0.347 -0.522 RESID 147 (F): 0.508 ----- -0.928 -2.131 0.551 -0.992 RESID 148 (S): -1.881 ----- 0.963 0.757 -1.128 0.439 RESID 149 (F): 1.835 ----- -2.008 -0.172 -0.569 1.765 RESID 150 (G): -0.515 ----- 0.402 -0.148 ----- -0.873 RESID 151 (G): -0.523 ----- -1.164 1.878 ----- 0.868 RESID 152 (A): -1.536 ----- -0.920 -0.382 -0.985 0.114 RESID 153 (L): 0.962 ----- 1.752 -0.996 -0.730 0.348 RESID 154 (C): 1.142 ----- 0.464 -2.040 -1.422 0.647 RESID 155 (V): -2.823 ----- -2.114 -0.244 -0.324 0.545 RESID 156 (E): -0.048 ----- -1.336 2.525 -2.819 0.386 RESID 157 (S): -4.133 ----- -1.120 0.188 -2.339 -0.875 RESID 158 (V): -0.047 ----- -1.672 -0.015 -2.166 -0.454 RESID 159 (D): 5.345 ----- 0.033 0.916 -1.071 0.793 RESID 160 (K): -2.701 ----- -2.169 -3.207 -2.677 0.085 RESID 161 (E): -2.130 ----- -0.810 -0.619 -7.309 -0.057 RESID 162 (M): 5.013 ----- 1.630 -4.186 -3.567 0.131 RESID 163 (Q): 4.429 ----- 2.560 2.997 -2.095 0.671 RESID 164 (V): -3.925 ----- -0.323 -1.182 -1.173 -0.463 RESID 165 (L): -0.923 ----- -0.551 -1.637 -1.835 -0.435 RESID 166 (V): 0.278 ----- -0.978 -0.053 -2.094 -0.980 RESID 167 (S): -3.985 ----- 0.539 -1.433 -1.042 0.282 RESID 168 (R): 1.133 ----- -3.249 1.404 -2.197 -0.897 RESID 169 (I): -2.312 ----- -0.008 -1.328 -1.029 -0.657 RESID 170 (A): -2.402 ----- -0.100 -1.454 -1.160 -1.053 RESID 171 (A): -1.364 ----- 1.876 -0.590 -1.790 -0.713 RESID 172 (W): 2.470 ----- 1.405 -2.540 -2.064 0.694 RESID 173 (M): -2.041 ----- -1.889 1.230 -4.058 0.360 RESID 174 (A): 1.541 ----- -0.226 0.065 -1.587 0.037 RESID 175 (T): 1.703 ----- -1.720 -0.078 -1.274 1.106 RESID 176 (Y): 0.477 ----- 1.506 0.739 -1.076 0.265 RESID 177 (L): 0.029 ----- 0.602 0.201 -0.916 0.096 RESID 178 (N): 4.114 ----- 0.820 0.468 -0.639 0.275 RESID 179 (D): -1.909 ----- -0.819 -0.466 -2.390 0.729 RESID 180 (H): -9.964 ----- -1.345 -3.764 -0.398 -0.314 RESID 181 (L): -0.525 ----- -1.448 0.805 0.939 -0.534 RESID 182 (E): -0.307 ----- ----- -1.169 -2.312 0.999 RESID 184 (W): -1.136 ----- 0.288 5.824 -0.167 -0.415 RESID 185 (I): 2.317 ----- 0.900 -0.429 -1.814 -0.140 RESID 186 (Q): -1.760 ----- 1.246 -1.021 -1.795 0.277 RESID 187 (E): -0.666 ----- -1.900 -1.157 -1.564 -0.426 RESID 188 (N): 0.464 ----- -3.052 -2.496 -2.440 -1.415 RESID 189 (G): 0.919 ----- 1.949 0.055 ----- -0.181 RESID 190 (G): 0.710 ----- -0.500 -0.963 ----- 0.500 RESID 191 (W): -3.743 ----- 0.485 -0.406 -1.015 0.087 RESID 192 (D): -0.518 ----- 0.678 -1.391 -1.200 0.225 RESID 193 (T): -0.905 ----- -1.272 -0.281 -1.719 0.022 RESID 194 (F): -1.178 ----- -0.418 -0.591 -2.103 -2.182 RESID 195 (V): -1.594 ----- 0.073 0.092 -0.219 -0.375 RESID 196 (E): -0.249 ----- -1.257 -1.644 -0.962 -0.188 RESID 197 (L): 0.427 ----- 0.132 -1.501 0.934 -0.011 RESID 198 (Y): -3.960 ----- -0.485 -1.550 -0.778 0.381 RESID 199 (G): 3.110 ----- -0.840 -0.505 ----- -0.199 RESID 200 (N): 1.462 ----- 0.440 -1.107 -2.867 0.903 RESID 201 (N): 3.200 ----- 1.933 1.823 -2.608 0.212 RESID 202 (A): 0.831 ----- 0.726 -0.032 -0.612 0.070 RESID 203 (A): -1.441 ----- 0.505 -2.178 -1.655 -0.398 RESID 204 (A): 3.426 ----- 1.794 1.052 -1.687 -0.209 RESID 205 (E): -1.352 ----- 0.269 -1.864 -2.185 0.050 RESID 206 (S): 2.337 ----- -1.832 -1.149 -0.758 -0.530 RESID 207 (R): -0.652 ----- -0.665 -2.371 -1.794 -0.338 RESID 208 (K): 3.194 ----- 1.775 0.478 -1.808 0.301 RESID 209 (G): 1.432 ----- 0.267 -1.081 ----- 0.377 RESID 210 (Q): 1.563 ----- 1.969 0.414 -3.226 -0.124 RESID 211 (E): 0.812 ----- -0.091 -0.407 -0.787 -0.103 DATA CS_STAT_INFO N RMS: 3.015 ppm Count: 202 Average Difference: -0.062 +/- 3.022 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: 1.381 ppm Count: 192 Average Difference: -0.050 +/- 1.383 ppm DATA CS_STAT_INFO CA RMS: 1.678 ppm Count: 202 Average Difference: 0.487 +/- 1.610 ppm DATA CS_STAT_INFO CB RMS: 1.898 ppm Count: 187 Average Difference: 1.244 +/- 1.437 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 202 Average Difference: 0.011 +/- 0.570 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (H): N 117.497 117.497 116.338 1.159 RESID 2 (H): CA 56.562 56.562 56.203 0.359 RESID 2 (H): CB 38.023 38.023 29.463 8.560 RESID 2 (H): H 7.419 7.419 8.335 -0.916 RESID 4 (M): N 119.344 119.344 118.660 0.684 RESID 4 (M): C 176.438 176.438 175.366 1.072 RESID 4 (M): CA 55.341 55.341 56.570 -1.229 RESID 4 (M): CB 29.313 29.313 33.896 -4.583 RESID 4 (M): H 8.115 8.115 8.366 -0.251 RESID 5 (S): N 116.171 116.171 115.317 0.854 RESID 5 (S): C 174.320 174.320 174.557 -0.237 RESID 5 (S): CA 57.898 57.898 58.451 -0.553 RESID 5 (S): CB 62.533 62.533 63.169 -0.636 RESID 5 (S): H 8.224 8.224 8.307 -0.083 RESID 6 (Q): N 122.369 122.369 118.614 3.755 RESID 6 (Q): C 176.418 176.418 175.551 0.867 RESID 6 (Q): CA 55.900 55.900 55.145 0.755 RESID 6 (Q): CB 28.810 28.810 29.274 -0.464 RESID 6 (Q): H 8.337 8.337 7.953 0.384 RESID 7 (S): N 116.584 116.584 116.095 0.489 RESID 7 (S): C 175.859 175.859 175.505 0.354 RESID 7 (S): CA 56.260 56.260 61.670 -5.410 RESID 7 (S): CB 61.916 61.916 62.273 -0.357 RESID 7 (S): H 8.221 8.221 7.537 0.684 RESID 8 (N): N 119.373 119.373 119.399 -0.026 RESID 8 (N): C 177.259 177.259 176.950 0.309 RESID 8 (N): CA 53.207 53.207 55.986 -2.779 RESID 8 (N): CB 36.664 36.664 37.924 -1.260 RESID 8 (N): H 8.375 8.375 8.321 0.054 RESID 9 (R): N 119.039 119.039 119.174 -0.135 RESID 9 (R): C 176.977 176.977 177.688 -0.711 RESID 9 (R): CA 58.006 58.006 58.615 -0.609 RESID 9 (R): CB 31.310 31.310 29.943 1.367 RESID 9 (R): H 7.815 7.815 8.296 -0.481 RESID 10 (E): N 117.158 117.158 118.134 -0.976 RESID 10 (E): C 179.475 179.475 178.233 1.242 RESID 10 (E): CA 55.497 55.497 57.609 -2.112 RESID 10 (E): CB 28.993 28.993 31.323 -2.330 RESID 10 (E): H 7.949 7.949 7.894 0.055 RESID 11 (L): N 119.880 119.880 122.523 -2.643 RESID 11 (L): C 178.096 178.096 178.374 -0.278 RESID 11 (L): CA 57.201 57.201 58.277 -1.076 RESID 11 (L): CB 39.918 39.918 42.072 -2.154 RESID 11 (L): H 7.807 7.807 7.968 -0.161 RESID 12 (V): N 117.702 117.702 118.476 -0.774 RESID 12 (V): C 176.377 176.377 177.006 -0.629 RESID 12 (V): CA 67.088 67.088 66.331 0.757 RESID 12 (V): CB 30.968 30.968 31.973 -1.005 RESID 12 (V): H 7.690 7.690 8.146 -0.456 RESID 13 (V): N 116.258 116.258 113.618 2.640 RESID 13 (V): C 178.416 178.416 177.170 1.246 RESID 13 (V): CA 65.912 65.912 65.589 0.323 RESID 13 (V): CB 28.593 28.593 30.719 -2.126 RESID 13 (V): H 8.225 8.225 7.707 0.518 RESID 14 (D): N 120.362 120.362 122.110 -1.748 RESID 14 (D): C 177.040 177.040 177.996 -0.956 RESID 14 (D): CA 57.978 57.978 57.358 0.619 RESID 14 (D): CB 42.258 42.258 40.657 1.601 RESID 14 (D): H 7.967 7.967 7.610 0.357 RESID 15 (F): N 119.747 119.747 120.504 -0.757 RESID 15 (F): C 177.876 177.876 177.707 0.169 RESID 15 (F): CA 62.475 62.475 61.601 0.874 RESID 15 (F): CB 38.582 38.582 38.647 -0.065 RESID 15 (F): H 8.308 8.308 8.491 -0.183 RESID 16 (L): N 116.203 116.203 119.335 -3.132 RESID 16 (L): C 175.618 175.618 179.023 -3.405 RESID 16 (L): CA 57.578 57.578 58.999 -1.421 RESID 16 (L): CB 40.340 40.340 42.011 -1.671 RESID 16 (L): H 8.718 8.718 7.750 0.968 RESID 17 (S): N 113.607 113.607 115.074 -1.467 RESID 17 (S): C 176.980 176.980 177.016 -0.036 RESID 17 (S): CA 62.150 62.150 61.910 0.240 RESID 17 (S): CB 60.854 60.854 63.023 -2.169 RESID 17 (S): H 8.338 8.338 8.251 0.087 RESID 18 (Y): N 124.591 124.591 121.874 2.717 RESID 18 (Y): C 177.996 177.996 177.949 0.047 RESID 18 (Y): CA 59.279 59.279 60.425 -1.146 RESID 18 (Y): CB 36.345 36.345 37.704 -1.359 RESID 18 (Y): H 8.228 8.228 9.042 -0.814 RESID 19 (K): N 119.761 119.761 119.427 0.334 RESID 19 (K): C 179.841 179.841 178.817 1.024 RESID 19 (K): CA 56.083 56.083 59.779 -3.696 RESID 19 (K): CB 28.650 28.650 31.946 -3.296 RESID 19 (K): H 8.230 8.230 7.822 0.408 RESID 20 (L): N 118.077 118.077 118.478 -0.401 RESID 20 (L): C 179.654 179.654 178.436 1.218 RESID 20 (L): CA 57.978 57.978 57.951 0.027 RESID 20 (L): CB 39.438 39.438 42.254 -2.816 RESID 20 (L): H 8.534 8.534 7.731 0.803 RESID 21 (S): N 117.073 117.073 114.876 2.197 RESID 21 (S): C 178.204 178.204 176.990 1.214 RESID 21 (S): CA 60.375 60.375 61.016 -0.641 RESID 21 (S): CB 61.836 61.836 62.883 -1.048 RESID 21 (S): H 8.239 8.239 8.053 0.186 RESID 22 (Q): N 122.767 122.767 118.894 3.873 RESID 22 (Q): C 176.997 176.997 177.331 -0.334 RESID 22 (Q): CA 57.578 57.578 58.641 -1.063 RESID 22 (Q): CB 27.132 27.132 28.911 -1.779 RESID 22 (Q): H 7.632 7.632 7.776 -0.144 RESID 23 (K): N 116.016 116.016 115.653 0.363 RESID 23 (K): C 175.419 175.419 175.843 -0.424 RESID 23 (K): CA 52.943 52.943 56.957 -4.014 RESID 23 (K): CB 31.048 31.048 34.025 -2.977 RESID 23 (K): H 7.167 7.167 8.312 -1.145 RESID 24 (G): N 105.329 105.329 109.791 -4.462 RESID 24 (G): C 173.680 173.680 174.385 -0.705 RESID 24 (G): CA 44.313 44.313 44.363 -0.050 RESID 24 (G): H 7.504 7.504 7.963 -0.459 RESID 25 (Y): N 119.528 119.528 117.693 1.835 RESID 25 (Y): C 174.779 174.779 174.497 0.282 RESID 25 (Y): CA 57.761 57.761 57.352 0.409 RESID 25 (Y): CB 39.301 39.301 38.635 0.666 RESID 25 (Y): H 7.817 7.817 7.434 0.383 RESID 26 (S): N 115.815 115.815 114.000 1.815 RESID 26 (S): C 173.860 173.860 175.217 -1.357 RESID 26 (S): CA 56.083 56.083 57.895 -1.812 RESID 26 (S): CB 63.275 63.275 63.618 -0.343 RESID 26 (S): H 8.475 8.475 8.624 -0.149 RESID 27 (W): N 126.476 126.476 122.945 3.531 RESID 27 (W): C 174.141 174.141 178.541 -4.400 RESID 27 (W): CA 58.400 58.400 60.109 -1.709 RESID 27 (W): CB 29.210 29.210 29.241 -0.031 RESID 27 (W): H 8.720 8.720 8.320 0.400 RESID 28 (S): N 114.011 114.011 113.211 0.800 RESID 28 (S): C 172.859 172.859 175.896 -3.037 RESID 28 (S): CA 66.186 66.186 60.643 5.543 RESID 28 (S): CB 61.996 61.996 62.657 -0.661 RESID 28 (S): H 8.034 8.034 8.430 -0.396 RESID 29 (Q): N 120.138 120.138 119.726 0.412 RESID 29 (Q): C 177.250 177.250 176.304 0.946 RESID 29 (Q): CA 55.170 55.170 56.448 -1.278 RESID 29 (Q): CB 28.339 28.339 29.081 -0.742 RESID 29 (Q): H 7.323 7.323 7.613 -0.290 RESID 30 (F): N 113.775 113.775 117.618 -3.843 RESID 30 (F): C 176.814 176.814 174.547 2.267 RESID 30 (F): CA 56.163 56.163 58.983 -2.820 RESID 30 (F): CB 37.840 37.840 37.101 0.739 RESID 30 (F): H 6.778 6.778 8.054 -1.276 RESID 31 (S): N 113.941 113.941 115.549 -1.608 RESID 31 (S): C 173.487 173.487 173.675 -0.188 RESID 31 (S): CA 57.841 57.841 58.945 -1.104 RESID 31 (S): CB 63.275 63.275 64.136 -0.861 RESID 31 (S): H 7.530 7.530 8.302 -0.772 RESID 32 (D): N 122.131 122.131 115.900 6.231 RESID 32 (D): C 175.938 175.938 174.108 1.830 RESID 32 (D): CA 53.446 53.446 54.750 -1.304 RESID 32 (D): CB 39.701 39.701 41.111 -1.410 RESID 32 (D): H 8.223 8.223 8.337 -0.114 RESID 33 (V): N 118.703 118.703 118.797 -0.094 RESID 33 (V): C 176.001 176.001 175.801 0.200 RESID 33 (V): CA 61.574 61.574 63.283 -1.709 RESID 33 (V): CB 31.310 31.310 34.206 -2.896 RESID 33 (V): H 7.813 7.813 7.243 0.570 RESID 34 (E): N 123.764 123.764 119.668 4.096 RESID 34 (E): C 176.340 176.340 175.843 0.497 RESID 34 (E): CA 55.523 55.523 59.341 -3.818 RESID 34 (E): CB 28.993 28.993 28.537 0.456 RESID 34 (E): H 8.295 8.295 8.447 -0.152 RESID 35 (E): N 121.359 121.359 118.183 3.176 RESID 35 (E): C 175.838 175.838 175.472 0.366 RESID 35 (E): CA 56.163 56.163 56.915 -0.752 RESID 35 (E): CB 28.913 28.913 30.398 -1.486 RESID 35 (E): H 8.017 8.017 8.379 -0.362 RESID 36 (N): N 119.106 119.106 115.671 3.435 RESID 36 (N): C 174.719 174.719 173.806 0.913 RESID 36 (N): CA 52.704 52.704 53.770 -1.066 RESID 36 (N): CB 37.680 37.680 40.150 -2.470 RESID 36 (N): H 8.355 8.355 8.442 -0.087 RESID 37 (R): N 121.744 121.744 118.444 3.300 RESID 37 (R): C 176.158 176.158 175.634 0.524 RESID 37 (R): CA 55.261 55.261 55.402 -0.141 RESID 37 (R): CB 29.290 29.290 32.706 -3.416 RESID 37 (R): H 8.202 8.202 8.125 0.077 RESID 38 (T): N 115.798 115.798 113.522 2.276 RESID 38 (T): C 174.120 174.120 174.286 -0.166 RESID 38 (T): CA 61.254 61.254 61.758 -0.504 RESID 38 (T): CB 68.686 68.686 69.796 -1.109 RESID 38 (T): H 8.165 8.165 8.552 -0.387 RESID 39 (E): N 123.018 123.018 121.046 1.972 RESID 39 (E): C 175.359 175.359 175.273 0.086 RESID 39 (E): CA 55.341 55.341 56.364 -1.023 RESID 39 (E): CB 29.050 29.050 30.172 -1.122 RESID 39 (E): H 8.286 8.286 8.316 -0.030 RESID 40 (A): N 126.206 126.206 128.686 -2.480 RESID 40 (A): CA 49.587 49.587 51.530 -1.943 RESID 40 (A): CB 16.824 16.824 19.075 -2.251 RESID 40 (A): H 8.266 8.266 8.322 -0.056 RESID 42 (E): N 121.227 121.227 115.921 5.306 RESID 42 (E): C 176.857 176.857 174.936 1.921 RESID 42 (E): CA 56.322 56.322 55.277 1.045 RESID 42 (E): CB 29.233 29.233 31.044 -1.811 RESID 42 (E): H 8.449 8.449 8.998 -0.549 RESID 43 (G): N 110.018 110.018 109.282 0.736 RESID 43 (G): C 174.180 174.180 173.449 0.731 RESID 43 (G): CA 44.496 44.496 44.933 -0.437 RESID 43 (G): H 8.404 8.404 9.010 -0.606 RESID 44 (T): N 113.043 113.043 115.116 -2.073 RESID 44 (T): C 174.599 174.599 174.026 0.573 RESID 44 (T): CA 61.174 61.174 61.927 -0.753 RESID 44 (T): CB 68.766 68.766 69.325 -0.559 RESID 44 (T): H 7.960 7.960 8.307 -0.347 RESID 45 (E): N 122.967 122.967 124.104 -1.137 RESID 45 (E): C 177.119 177.119 175.911 1.208 RESID 45 (E): CA 56.915 56.915 56.878 0.037 RESID 45 (E): CB 28.571 28.571 30.149 -1.578 RESID 45 (E): H 8.520 8.520 8.229 0.291 RESID 46 (S): N 115.037 115.037 116.149 -1.112 RESID 46 (S): C 176.105 176.105 175.685 0.420 RESID 46 (S): CA 58.240 58.240 57.728 0.512 RESID 46 (S): CB 62.236 62.236 63.265 -1.029 RESID 46 (S): H 8.044 8.044 8.342 -0.298 RESID 47 (E): N 122.848 122.848 121.721 1.127 RESID 47 (E): C 177.319 177.319 176.883 0.436 RESID 47 (E): CA 56.882 56.882 58.668 -1.786 RESID 47 (E): CB 27.155 27.155 30.014 -2.859 RESID 47 (E): H 8.455 8.455 8.532 -0.077 RESID 48 (M): N 119.852 119.852 115.071 4.781 RESID 48 (M): C 176.280 176.280 175.222 1.058 RESID 48 (M): CA 55.204 55.204 56.976 -1.772 RESID 48 (M): CB 28.993 28.993 33.044 -4.051 RESID 48 (M): H 8.112 8.112 8.251 -0.139 RESID 49 (E): N 121.577 121.577 120.299 1.278 RESID 49 (E): C 175.978 175.978 175.013 0.965 RESID 49 (E): CA 55.843 55.843 57.287 -1.444 RESID 49 (E): CB 28.970 28.970 28.665 0.305 RESID 49 (E): H 8.313 8.313 8.606 -0.293 RESID 50 (T): N 117.663 117.663 114.572 3.091 RESID 50 (T): CA 58.959 58.959 60.125 -1.166 RESID 50 (T): CB 68.606 68.606 69.529 -0.923 RESID 50 (T): H 8.150 8.150 7.767 0.383 RESID 52 (S): N 115.578 115.578 120.246 -4.668 RESID 52 (S): C 174.200 174.200 174.026 0.174 RESID 52 (S): CA 57.818 57.818 58.931 -1.113 RESID 52 (S): CB 62.613 62.613 63.760 -1.147 RESID 52 (S): H 8.273 8.273 8.692 -0.419 RESID 53 (A): N 125.481 125.481 124.240 1.241 RESID 53 (A): C 177.676 177.676 177.587 0.089 RESID 53 (A): CA 51.665 51.665 52.573 -0.908 RESID 53 (A): CB 17.783 17.783 19.868 -2.085 RESID 53 (A): H 8.198 8.198 8.239 -0.041 RESID 54 (I): N 118.586 118.586 120.809 -2.223 RESID 54 (I): C 174.277 174.277 175.556 -1.279 RESID 54 (I): CA 61.494 61.494 62.167 -0.673 RESID 54 (I): CB 37.304 37.304 38.467 -1.163 RESID 54 (I): H 7.934 7.934 8.096 -0.162 RESID 55 (N): N 121.388 121.388 116.323 5.065 RESID 55 (N): C 175.159 175.159 174.926 0.233 RESID 55 (N): CA 52.646 52.646 53.773 -1.127 RESID 55 (N): CB 37.783 37.783 38.375 -0.592 RESID 55 (N): H 8.340 8.340 7.917 0.423 RESID 56 (G): N 108.575 108.575 106.308 2.267 RESID 56 (G): C 173.083 173.083 173.224 -0.141 RESID 56 (G): CA 44.393 44.393 44.716 -0.323 RESID 56 (G): H 8.135 8.135 8.593 -0.458 RESID 57 (N): N 118.964 118.964 119.170 -0.206 RESID 57 (N): CA 58.115 58.115 52.058 6.057 RESID 57 (N): CB 37.828 37.828 40.309 -2.481 RESID 57 (N): H 8.023 8.023 8.466 -0.443 RESID 59 (S): N 114.720 114.720 110.566 4.154 RESID 59 (S): C 174.182 174.182 174.535 -0.353 RESID 59 (S): CA 58.217 58.217 57.599 0.618 RESID 59 (S): CB 62.133 62.133 63.384 -1.251 RESID 59 (S): H 8.196 8.196 8.671 -0.475 RESID 60 (W): N 121.715 121.715 123.499 -1.784 RESID 60 (W): C 177.557 177.557 176.468 1.089 RESID 60 (W): CA 56.482 56.482 59.431 -2.949 RESID 60 (W): CB 28.274 28.274 30.028 -1.754 RESID 60 (W): H 7.739 7.739 8.542 -0.803 RESID 61 (H): N 126.423 126.423 114.105 12.318 RESID 61 (H): C 177.557 177.557 175.292 2.265 RESID 61 (H): CA 56.379 56.379 57.603 -1.224 RESID 61 (H): CB 30.032 30.032 30.781 -0.749 RESID 61 (H): H 7.861 7.861 8.312 -0.451 RESID 62 (L): N 122.945 122.945 118.157 4.788 RESID 62 (L): C 176.717 176.717 175.395 1.322 RESID 62 (L): CA 53.982 53.982 55.835 -1.853 RESID 62 (L): CB 40.477 40.477 42.703 -2.226 RESID 62 (L): H 7.807 7.807 8.369 -0.562 RESID 63 (A): N 123.850 123.850 121.814 2.036 RESID 63 (A): C 179.954 179.954 175.641 4.313 RESID 63 (A): CA 51.448 51.448 51.890 -0.442 RESID 63 (A): CB 17.383 17.383 20.614 -3.231 RESID 63 (A): H 8.086 8.086 7.683 0.403 RESID 64 (D): N 118.641 118.641 118.934 -0.293 RESID 64 (D): C 175.601 175.601 176.740 -1.139 RESID 64 (D): CA 53.366 53.366 54.337 -0.971 RESID 64 (D): CB 39.941 39.941 41.667 -1.726 RESID 64 (D): H 8.100 8.100 8.480 -0.380 RESID 65 (S): N 116.272 116.272 114.917 1.355 RESID 65 (S): CA 55.443 55.443 56.255 -0.812 RESID 65 (S): CB 62.396 62.396 65.062 -2.666 RESID 65 (S): H 7.990 7.990 7.695 0.295 RESID 67 (A): N 123.345 123.345 121.181 2.164 RESID 67 (A): C 175.914 175.914 176.095 -0.181 RESID 67 (A): CA 51.528 51.528 52.441 -0.913 RESID 67 (A): CB 17.566 17.566 18.349 -0.783 RESID 67 (A): H 8.169 8.169 8.065 0.104 RESID 68 (V): N 118.753 118.753 120.563 -1.810 RESID 68 (V): CA 61.037 61.037 62.687 -1.650 RESID 68 (V): CB 31.310 31.310 32.037 -0.727 RESID 68 (V): H 7.909 7.909 8.076 -0.167 RESID 69 (N): N 121.462 121.462 122.676 -1.214 RESID 69 (N): C 175.399 175.399 174.714 0.685 RESID 69 (N): CA 52.726 52.726 52.693 0.033 RESID 69 (N): CB 37.783 37.783 40.453 -2.670 RESID 69 (N): H 8.369 8.369 8.472 -0.103 RESID 70 (G): N 109.223 109.223 107.704 1.519 RESID 70 (G): C 177.057 177.057 172.889 4.168 RESID 70 (G): CA 44.553 44.553 45.239 -0.685 RESID 70 (G): H 8.248 8.248 8.943 -0.695 RESID 71 (A): N 123.297 123.297 121.375 1.922 RESID 71 (A): C 175.459 175.459 176.408 -0.949 RESID 71 (A): CA 51.767 51.767 52.191 -0.424 RESID 71 (A): CB 17.543 17.543 20.746 -3.203 RESID 71 (A): H 8.065 8.065 8.900 -0.835 RESID 72 (T): N 112.143 112.143 111.931 0.212 RESID 72 (T): C 174.999 174.999 173.078 1.921 RESID 72 (T): CA 61.094 61.094 62.178 -1.083 RESID 72 (T): CB 68.766 68.766 70.158 -1.392 RESID 72 (T): H 8.024 8.024 9.136 -1.112 RESID 73 (G): N 110.366 110.366 111.636 -1.270 RESID 73 (G): C 177.297 177.297 174.462 2.835 RESID 73 (G): CA 44.473 44.473 45.874 -1.401 RESID 73 (G): H 8.227 8.227 8.424 -0.197 RESID 74 (H): N 117.513 117.513 121.785 -4.272 RESID 74 (H): C 177.414 177.414 176.298 1.116 RESID 74 (H): CA 58.006 58.006 57.873 0.133 RESID 74 (H): CB 27.155 27.155 30.348 -3.193 RESID 74 (H): H 7.853 7.853 8.419 -0.566 RESID 75 (S): N 116.418 116.418 114.915 1.503 RESID 75 (S): C 175.832 175.832 175.434 0.398 RESID 75 (S): CA 60.514 60.514 60.324 0.190 RESID 75 (S): CB 62.156 62.156 62.600 -0.444 RESID 75 (S): H 8.169 8.169 8.519 -0.350 RESID 76 (S): N 117.428 117.428 116.508 0.920 RESID 76 (S): C 176.360 176.360 175.838 0.522 RESID 76 (S): CA 60.398 60.398 60.432 -0.034 RESID 76 (S): CB 61.676 61.676 63.494 -1.818 RESID 76 (S): H 8.253 8.253 7.852 0.401 RESID 77 (S): N 116.656 116.656 116.660 -0.004 RESID 77 (S): C 174.420 174.420 174.305 0.115 RESID 77 (S): CA 58.160 58.160 59.443 -1.283 RESID 77 (S): CB 62.156 62.156 63.972 -1.816 RESID 77 (S): H 8.240 8.240 7.738 0.502 RESID 78 (L): N 123.323 123.323 120.773 2.550 RESID 78 (L): C 176.960 176.960 174.532 2.428 RESID 78 (L): CA 54.484 54.484 55.459 -0.975 RESID 78 (L): CB 40.877 40.877 41.748 -0.871 RESID 78 (L): H 8.125 8.125 8.009 0.116 RESID 79 (D): N 120.229 120.229 124.016 -3.787 RESID 79 (D): C 175.698 175.698 175.206 0.492 RESID 79 (D): CA 53.685 53.685 53.142 0.543 RESID 79 (D): CB 40.260 40.260 42.358 -2.098 RESID 79 (D): H 8.080 8.080 8.190 -0.110 RESID 80 (A): N 124.162 124.162 122.757 1.405 RESID 80 (A): C 174.240 174.240 176.426 -2.186 RESID 80 (A): CA 51.745 51.745 52.551 -0.806 RESID 80 (A): CB 17.783 17.783 19.067 -1.284 RESID 80 (A): H 8.021 8.021 8.262 -0.241 RESID 81 (R): N 119.064 119.064 122.441 -3.377 RESID 81 (R): C 175.961 175.961 174.823 1.138 RESID 81 (R): CA 60.398 60.398 56.206 4.192 RESID 81 (R): CB 31.390 31.390 30.773 0.617 RESID 81 (R): H 7.988 7.988 8.464 -0.476 RESID 82 (E): N 121.381 121.381 120.805 0.576 RESID 82 (E): C 175.858 175.858 175.862 -0.004 RESID 82 (E): CA 55.843 55.843 56.226 -0.383 RESID 82 (E): CB 28.993 28.993 29.371 -0.378 RESID 82 (E): H 8.269 8.269 8.216 0.053 RESID 83 (V): N 122.576 122.576 116.272 6.304 RESID 83 (V): C 176.340 176.340 174.994 1.346 RESID 83 (V): CA 61.197 61.197 61.074 0.123 RESID 83 (V): CB 29.392 29.392 33.781 -4.389 RESID 83 (V): H 8.664 8.664 7.719 0.945 RESID 84 (I): N 125.510 125.510 118.608 6.902 RESID 84 (I): CA 57.738 57.738 61.114 -3.376 RESID 84 (I): CB 37.121 37.121 37.520 -0.399 RESID 84 (I): H 8.282 8.282 8.266 0.016 RESID 86 (M): N 121.740 121.740 116.356 5.384 RESID 86 (M): C 174.882 174.882 174.956 -0.074 RESID 86 (M): CA 55.580 55.580 54.448 1.132 RESID 86 (M): CB 28.890 28.890 34.915 -6.025 RESID 86 (M): H 8.264 8.264 7.923 0.341 RESID 87 (A): N 124.732 124.732 121.178 3.554 RESID 87 (A): C 175.941 175.941 176.259 -0.318 RESID 87 (A): CA 49.850 49.850 52.442 -2.592 RESID 87 (A): CB 17.566 17.566 19.452 -1.886 RESID 87 (A): H 8.079 8.079 8.620 -0.541 RESID 88 (A): N 121.664 121.664 124.144 -2.480 RESID 88 (A): C 177.523 177.523 177.853 -0.330 RESID 88 (A): CA 56.151 56.151 54.482 1.669 RESID 88 (A): CB 17.463 17.463 18.192 -0.729 RESID 88 (A): H 7.951 7.951 8.544 -0.593 RESID 89 (V): N 119.415 119.415 114.333 5.082 RESID 89 (V): C 176.857 176.857 176.217 0.640 RESID 89 (V): CA 61.836 61.836 64.777 -2.941 RESID 89 (V): CB 31.071 31.071 30.359 0.712 RESID 89 (V): H 8.161 8.161 7.886 0.275 RESID 90 (K): N 121.221 121.221 117.483 3.738 RESID 90 (K): C 175.559 175.559 178.789 -3.230 RESID 90 (K): CA 56.083 56.083 57.230 -1.147 RESID 90 (K): CB 28.913 28.913 34.511 -5.598 RESID 90 (K): H 8.529 8.529 7.713 0.816 RESID 91 (Q): N 115.879 115.879 119.167 -3.288 RESID 91 (Q): C 176.950 176.950 177.863 -0.913 RESID 91 (Q): CA 57.921 57.921 59.085 -1.164 RESID 91 (Q): CB 27.235 27.235 28.674 -1.439 RESID 91 (Q): H 7.973 7.973 8.577 -0.604 RESID 92 (A): N 119.538 119.538 122.378 -2.840 RESID 92 (A): C 179.537 179.537 178.891 0.646 RESID 92 (A): CA 54.245 54.245 54.323 -0.078 RESID 92 (A): CB 16.767 16.767 17.629 -0.862 RESID 92 (A): H 7.661 7.661 7.577 0.084 RESID 93 (L): N 120.236 120.236 118.501 1.735 RESID 93 (L): C 179.075 179.075 178.362 0.713 RESID 93 (L): CA 57.787 57.787 56.908 0.879 RESID 93 (L): CB 40.557 40.557 40.617 -0.060 RESID 93 (L): H 8.544 8.544 8.421 0.123 RESID 94 (R): N 118.361 118.361 119.529 -1.168 RESID 94 (R): C 178.396 178.396 178.762 -0.366 RESID 94 (R): CA 59.736 59.736 58.347 1.389 RESID 94 (R): CB 28.091 28.091 29.302 -1.211 RESID 94 (R): H 8.057 8.057 7.458 0.599 RESID 95 (E): N 115.851 115.851 119.349 -3.498 RESID 95 (E): C 179.794 179.794 178.862 0.932 RESID 95 (E): CA 58.217 58.217 59.686 -1.469 RESID 95 (E): CB 28.091 28.091 29.800 -1.709 RESID 95 (E): H 7.737 7.737 7.773 -0.036 RESID 96 (A): N 122.958 122.958 120.483 2.475 RESID 96 (A): C 181.313 181.313 179.961 1.352 RESID 96 (A): CA 54.302 54.302 54.457 -0.155 RESID 96 (A): CB 17.703 17.703 19.030 -1.327 RESID 96 (A): H 8.824 8.824 7.939 0.885 RESID 97 (G): N 108.363 108.363 107.079 1.284 RESID 97 (G): C 178.177 178.177 176.017 2.160 RESID 97 (G): CA 45.991 45.991 46.771 -0.780 RESID 97 (G): H 9.088 9.088 7.962 1.126 RESID 98 (D): N 122.197 122.197 122.523 -0.326 RESID 98 (D): C 178.715 178.715 178.364 0.351 RESID 98 (D): CA 57.019 57.019 57.573 -0.554 RESID 98 (D): CB 38.479 38.479 40.961 -2.482 RESID 98 (D): H 8.102 8.102 8.257 -0.155 RESID 99 (E): N 120.103 120.103 119.839 0.264 RESID 99 (E): C 179.513 179.513 178.613 0.900 RESID 99 (E): CA 53.752 53.752 59.329 -5.577 RESID 99 (E): CB 28.491 28.491 28.823 -0.332 RESID 99 (E): H 8.115 8.115 7.892 0.223 RESID 100 (F): N 120.218 120.218 119.292 0.926 RESID 100 (F): C 178.618 178.618 177.847 0.771 RESID 100 (F): CA 57.460 57.460 60.833 -3.373 RESID 100 (F): CB 40.336 40.336 39.159 1.177 RESID 100 (F): H 8.535 8.535 7.635 0.900 RESID 101 (E): N 117.531 117.531 121.928 -4.397 RESID 101 (E): C 177.339 177.339 178.870 -1.531 RESID 101 (E): CA 57.601 57.601 59.921 -2.320 RESID 101 (E): CB 28.593 28.593 29.968 -1.375 RESID 101 (E): H 8.032 8.032 8.290 -0.258 RESID 102 (L): N 116.641 116.641 115.634 1.007 RESID 102 (L): CA 56.588 56.588 56.790 -0.202 RESID 102 (L): CB 40.773 40.773 41.961 -1.188 RESID 102 (L): H 7.369 7.369 7.904 -0.535 RESID 103 (R): N 115.854 115.854 119.260 -3.406 RESID 103 (R): C 177.605 177.605 179.034 -1.429 RESID 103 (R): CA 58.987 58.987 58.516 0.471 RESID 103 (R): CB 31.150 31.150 31.410 -0.260 RESID 103 (R): H 7.472 7.472 7.602 -0.130 RESID 104 (Y): N 119.078 119.078 120.049 -0.971 RESID 104 (Y): C 174.962 174.962 176.917 -1.955 RESID 104 (Y): CA 60.841 60.841 59.072 1.769 RESID 104 (Y): CB 36.628 36.628 37.961 -1.333 RESID 104 (Y): H 7.904 7.904 9.066 -1.162 RESID 105 (R): N 119.378 119.378 121.152 -1.774 RESID 105 (R): C 178.395 178.395 177.747 0.648 RESID 105 (R): CA 57.921 57.921 58.629 -0.708 RESID 105 (R): CB 27.794 27.794 29.639 -1.845 RESID 105 (R): H 7.195 7.195 7.821 -0.626 RESID 106 (R): N 118.875 118.875 117.867 1.008 RESID 106 (R): C 177.257 177.257 177.373 -0.116 RESID 106 (R): CA 56.915 56.915 57.480 -0.565 RESID 106 (R): CB 27.554 27.554 30.589 -3.035 RESID 106 (R): H 8.452 8.452 7.453 0.999 RESID 107 (A): N 121.864 121.864 119.770 2.094 RESID 107 (A): C 175.701 175.701 175.942 -0.241 RESID 107 (A): CA 54.644 54.644 53.528 1.116 RESID 107 (A): CB 17.063 17.063 17.482 -0.419 RESID 107 (A): H 7.839 7.839 8.261 -0.422 RESID 108 (F): N 121.984 121.984 115.513 6.471 RESID 108 (F): C 174.982 174.982 175.499 -0.517 RESID 108 (F): CA 57.042 57.042 56.167 0.875 RESID 108 (F): CB 39.838 39.838 40.164 -0.326 RESID 108 (F): H 8.392 8.392 8.205 0.187 RESID 109 (S): N 114.585 114.585 117.282 -2.697 RESID 109 (S): C 175.421 175.421 175.658 -0.237 RESID 109 (S): CA 55.044 55.044 57.922 -2.878 RESID 109 (S): CB 63.241 63.241 64.899 -1.658 RESID 109 (S): H 7.810 7.810 7.799 0.011 RESID 110 (D): N 119.725 119.725 120.248 -0.523 RESID 110 (D): C 178.196 178.196 177.844 0.352 RESID 110 (D): CA 55.980 55.980 56.505 -0.525 RESID 110 (D): CB 37.840 37.840 40.442 -2.602 RESID 110 (D): H 8.380 8.380 8.713 -0.333 RESID 111 (L): N 120.827 120.827 120.481 0.346 RESID 111 (L): C 178.804 178.804 178.011 0.793 RESID 111 (L): CA 57.099 57.099 58.286 -1.187 RESID 111 (L): CB 40.797 40.797 41.694 -0.897 RESID 111 (L): H 7.783 7.783 8.048 -0.265 RESID 112 (T): N 109.101 109.101 113.026 -3.925 RESID 112 (T): C 177.157 177.157 177.047 0.110 RESID 112 (T): CA 64.690 64.690 66.369 -1.679 RESID 112 (T): CB 67.407 67.407 68.166 -0.759 RESID 112 (T): H 8.331 8.331 7.762 0.569 RESID 113 (S): N 115.811 115.811 114.732 1.079 RESID 113 (S): C 175.319 175.319 174.984 0.335 RESID 113 (S): CA 59.736 59.736 59.370 0.366 RESID 113 (S): CB 62.213 62.213 62.723 -0.510 RESID 113 (S): H 7.645 7.645 7.955 -0.310 RESID 114 (Q): N 118.421 118.421 120.845 -2.424 RESID 114 (Q): C 175.978 175.978 175.615 0.363 RESID 114 (Q): CA 56.459 56.459 56.480 -0.021 RESID 114 (Q): CB 28.011 28.011 28.951 -0.940 RESID 114 (Q): H 7.614 7.614 7.639 -0.026 RESID 115 (L): N 118.236 118.236 116.512 1.724 RESID 115 (L): C 176.198 176.198 176.122 0.076 RESID 115 (L): CA 54.804 54.804 55.422 -0.618 RESID 115 (L): CB 42.555 42.555 44.286 -1.731 RESID 115 (L): H 7.383 7.383 7.654 -0.271 RESID 116 (H): N 119.694 119.694 119.660 0.034 RESID 116 (H): C 174.122 174.122 175.597 -1.475 RESID 116 (H): CA 56.379 56.379 56.015 0.364 RESID 116 (H): CB 28.251 28.251 28.340 -0.090 RESID 116 (H): H 8.158 8.158 8.133 0.025 RESID 117 (I): N 122.347 122.347 123.787 -1.440 RESID 117 (I): C 176.377 176.377 176.379 -0.002 RESID 117 (I): CA 60.717 60.717 60.458 0.259 RESID 117 (I): CB 37.224 37.224 34.553 2.671 RESID 117 (I): H 8.658 8.658 8.715 -0.057 RESID 118 (T): N 115.798 115.798 117.912 -2.114 RESID 118 (T): CA 57.921 57.921 58.824 -0.903 RESID 118 (T): CB 63.434 63.434 68.355 -4.921 RESID 118 (T): H 8.227 8.227 7.923 0.304 RESID 120 (G): N 109.574 109.574 113.274 -3.700 RESID 120 (G): C 180.495 180.495 175.430 5.065 RESID 120 (G): CA 44.393 44.393 45.658 -1.265 RESID 120 (G): H 8.429 8.429 8.715 -0.286 RESID 121 (T): N 113.419 113.419 115.920 -2.501 RESID 121 (T): C 178.096 178.096 175.417 2.679 RESID 121 (T): CA 62.041 62.041 62.304 -0.263 RESID 121 (T): CB 63.994 63.994 68.510 -4.516 RESID 121 (T): H 7.774 7.774 7.470 0.304 RESID 122 (A): N 121.876 121.876 125.393 -3.517 RESID 122 (A): C 177.397 177.397 178.384 -0.987 RESID 122 (A): CA 52.624 52.624 55.086 -2.462 RESID 122 (A): CB 18.525 18.525 18.475 0.050 RESID 122 (A): H 7.944 7.944 8.051 -0.107 RESID 123 (Y): N 120.931 120.931 117.218 3.713 RESID 123 (Y): C 176.060 176.060 177.660 -1.600 RESID 123 (Y): CA 60.055 60.055 60.047 0.008 RESID 123 (Y): CB 36.482 36.482 37.121 -0.639 RESID 123 (Y): H 8.748 8.748 8.070 0.678 RESID 124 (Q): N 115.002 115.002 119.572 -4.570 RESID 124 (Q): C 178.098 178.098 178.029 0.069 RESID 124 (Q): CA 58.640 58.640 58.809 -0.168 RESID 124 (Q): CB 26.516 26.516 28.229 -1.713 RESID 124 (Q): H 8.454 8.454 7.427 1.027 RESID 125 (S): N 114.135 114.135 115.993 -1.858 RESID 125 (S): C 179.557 179.557 176.114 3.443 RESID 125 (S): CA 61.357 61.357 61.369 -0.012 RESID 125 (S): CB 61.357 61.357 62.912 -1.555 RESID 125 (S): H 7.283 7.283 8.147 -0.864 RESID 126 (F): N 113.327 113.327 123.693 -10.366 RESID 126 (F): C 174.879 174.879 176.946 -2.067 RESID 126 (F): CA 61.117 61.117 61.321 -0.204 RESID 126 (F): CB 37.703 37.703 38.686 -0.983 RESID 126 (F): H 6.606 6.606 7.976 -1.370 RESID 127 (E): N 119.398 119.398 118.186 1.212 RESID 127 (E): C 176.857 176.857 178.893 -2.036 RESID 127 (E): CA 58.058 58.058 59.136 -1.078 RESID 127 (E): CB 28.890 28.890 29.500 -0.610 RESID 127 (E): H 8.546 8.546 7.937 0.609 RESID 128 (Q): N 114.754 114.754 119.432 -4.678 RESID 128 (Q): C 178.356 178.356 178.531 -0.175 RESID 128 (Q): CA 58.080 58.080 58.278 -0.197 RESID 128 (Q): CB 26.995 26.995 28.449 -1.454 RESID 128 (Q): H 7.525 7.525 7.585 -0.060 RESID 129 (V): N 118.194 118.194 119.119 -0.925 RESID 129 (V): C 177.756 177.756 178.273 -0.517 RESID 129 (V): CA 65.090 65.090 66.309 -1.219 RESID 129 (V): CB 30.249 30.249 30.807 -0.558 RESID 129 (V): H 7.036 7.036 8.541 -1.505 RESID 130 (V): N 119.459 119.459 118.749 0.710 RESID 130 (V): C 177.714 177.714 177.330 0.384 RESID 130 (V): CA 65.409 65.409 64.676 0.733 RESID 130 (V): CB 29.472 29.472 30.208 -0.736 RESID 130 (V): H 7.831 7.831 7.284 0.547 RESID 131 (N): N 117.212 117.212 118.225 -1.013 RESID 131 (N): C 178.775 178.775 177.245 1.530 RESID 131 (N): CA 54.644 54.644 56.183 -1.539 RESID 131 (N): CB 36.265 36.265 38.328 -2.062 RESID 131 (N): H 8.374 8.374 7.743 0.631 RESID 132 (E): N 118.393 118.393 118.182 0.211 RESID 132 (E): C 179.097 179.097 177.810 1.287 RESID 132 (E): CA 57.978 57.978 58.276 -0.298 RESID 132 (E): CB 27.372 27.372 29.370 -1.998 RESID 132 (E): H 7.226 7.226 8.017 -0.791 RESID 133 (L): N 120.835 120.835 118.796 2.039 RESID 133 (L): C 178.016 178.016 177.163 0.853 RESID 133 (L): CA 56.802 56.802 56.197 0.605 RESID 133 (L): CB 39.781 39.781 41.895 -2.114 RESID 133 (L): H 7.467 7.467 6.719 0.748 RESID 134 (F): N 112.847 112.847 116.455 -3.608 RESID 134 (F): C 176.258 176.258 177.188 -0.930 RESID 134 (F): CA 56.539 56.539 56.040 0.499 RESID 134 (F): CB 37.863 37.863 39.596 -1.734 RESID 134 (F): H 6.926 6.926 8.307 -1.381 RESID 135 (R): N 123.664 123.664 121.135 2.529 RESID 135 (R): C 176.957 176.957 176.080 0.877 RESID 135 (R): CA 58.937 58.937 58.909 0.028 RESID 135 (R): CB 28.011 28.011 30.128 -2.117 RESID 135 (R): H 7.144 7.144 7.558 -0.414 RESID 136 (D): N 116.448 116.448 115.398 1.050 RESID 136 (D): C 175.339 175.339 176.242 -0.903 RESID 136 (D): CA 53.343 53.343 53.526 -0.183 RESID 136 (D): CB 39.598 39.598 42.154 -2.556 RESID 136 (D): H 8.607 8.607 7.740 0.867 RESID 137 (G): N 108.506 108.506 109.523 -1.017 RESID 137 (G): C 172.324 172.324 173.412 -1.088 RESID 137 (G): CA 42.795 42.795 45.783 -2.988 RESID 137 (G): H 7.468 7.468 7.984 -0.516 RESID 138 (V): N 120.519 120.519 123.669 -3.150 RESID 138 (V): C 174.160 174.160 173.567 0.593 RESID 138 (V): CA 61.893 61.893 62.215 -0.322 RESID 138 (V): CB 30.808 30.808 31.680 -0.872 RESID 138 (V): H 8.181 8.181 7.715 0.466 RESID 139 (N): N 115.573 115.573 125.486 -9.913 RESID 139 (N): C 174.959 174.959 176.203 -1.244 RESID 139 (N): CA 51.025 51.025 53.447 -2.421 RESID 139 (N): CB 38.639 38.639 39.223 -0.584 RESID 139 (N): H 6.261 6.261 8.644 -2.383 RESID 140 (W): N 118.231 118.231 125.699 -7.468 RESID 140 (W): C 177.976 177.976 178.285 -0.309 RESID 140 (W): CA 60.135 60.135 59.243 0.892 RESID 140 (W): CB 29.609 29.609 28.753 0.856 RESID 140 (W): H 8.413 8.413 8.493 -0.080 RESID 141 (G): N 106.238 106.238 107.920 -1.682 RESID 141 (G): C 177.297 177.297 175.879 1.418 RESID 141 (G): CA 46.471 46.471 46.247 0.224 RESID 141 (G): H 8.494 8.494 8.478 0.016 RESID 142 (R): N 121.156 121.156 122.908 -1.752 RESID 142 (R): C 177.457 177.457 178.386 -0.929 RESID 142 (R): CA 57.498 57.498 58.863 -1.365 RESID 142 (R): CB 29.609 29.609 30.491 -0.882 RESID 142 (R): H 8.104 8.104 7.585 0.519 RESID 143 (I): N 120.888 120.888 120.607 0.281 RESID 143 (I): C 177.756 177.756 177.128 0.628 RESID 143 (I): CA 65.889 65.889 65.313 0.576 RESID 143 (I): CB 35.603 35.603 38.283 -2.680 RESID 143 (I): H 7.696 7.696 8.888 -1.192 RESID 144 (V): N 120.958 120.958 119.137 1.821 RESID 144 (V): C 177.557 177.557 178.041 -0.484 RESID 144 (V): CA 67.088 67.088 66.239 0.849 RESID 144 (V): CB 30.089 30.089 31.322 -1.233 RESID 144 (V): H 8.229 8.229 7.830 0.399 RESID 145 (A): N 121.229 121.229 123.095 -1.866 RESID 145 (A): C 177.999 177.999 179.825 -1.826 RESID 145 (A): CA 54.062 54.062 54.781 -0.719 RESID 145 (A): CB 16.983 16.983 18.439 -1.456 RESID 145 (A): H 7.579 7.579 7.618 -0.039 RESID 146 (F): N 119.338 119.338 119.003 0.335 RESID 146 (F): C 179.432 179.432 177.428 2.004 RESID 146 (F): CA 61.169 61.169 61.475 -0.306 RESID 146 (F): CB 37.863 37.863 38.531 -0.668 RESID 146 (F): H 7.985 7.985 8.647 -0.662 RESID 147 (F): N 119.900 119.900 117.749 2.151 RESID 147 (F): C 177.399 177.399 177.483 -0.084 RESID 147 (F): CA 59.119 59.119 60.380 -1.262 RESID 147 (F): CB 39.438 39.438 37.777 1.661 RESID 147 (F): H 7.824 7.824 8.456 -0.632 RESID 148 (S): N 114.725 114.725 115.369 -0.644 RESID 148 (S): C 177.357 177.357 176.163 1.194 RESID 148 (S): CA 63.115 63.115 61.477 1.638 RESID 148 (S): CB 61.893 61.893 61.904 -0.011 RESID 148 (S): H 8.423 8.423 7.144 1.279 RESID 149 (F): N 124.361 124.361 123.275 1.086 RESID 149 (F): C 176.338 176.338 178.202 -1.864 RESID 149 (F): CA 59.336 59.336 60.678 -1.342 RESID 149 (F): CB 37.281 37.281 38.330 -1.049 RESID 149 (F): H 9.097 9.097 7.653 1.444 RESID 150 (G): N 105.935 105.935 105.434 0.501 RESID 150 (G): C 176.398 176.398 175.658 0.740 RESID 150 (G): CA 47.030 47.030 45.713 1.317 RESID 150 (G): H 7.937 7.937 8.196 -0.259 RESID 151 (G): N 107.449 107.449 109.178 -1.729 RESID 151 (G): C 174.300 174.300 175.465 -1.165 RESID 151 (G): CA 46.950 46.950 45.912 1.038 RESID 151 (G): H 8.803 8.803 7.973 0.830 RESID 152 (A): N 124.384 124.384 124.921 -0.537 RESID 152 (A): C 177.636 177.636 178.785 -1.149 RESID 152 (A): CA 54.142 54.142 54.551 -0.409 RESID 152 (A): CB 17.063 17.063 18.554 -1.491 RESID 152 (A): H 8.232 8.232 8.354 -0.122 RESID 153 (L): N 118.871 118.871 117.722 1.149 RESID 153 (L): C 179.937 179.937 178.077 1.860 RESID 153 (L): CA 56.588 56.588 58.181 -1.593 RESID 153 (L): CB 40.660 40.660 41.277 -0.617 RESID 153 (L): H 8.159 8.159 7.849 0.310 RESID 154 (C): N 118.554 118.554 116.409 2.145 RESID 154 (C): C 177.332 177.332 177.090 0.242 RESID 154 (C): CA 60.296 60.296 61.577 -1.281 RESID 154 (C): CB 25.237 25.237 26.630 -1.393 RESID 154 (C): H 8.049 8.049 7.676 0.373 RESID 155 (V): N 118.474 118.474 121.581 -3.107 RESID 155 (V): C 175.723 175.723 178.308 -2.585 RESID 155 (V): CA 66.129 66.129 66.613 -0.484 RESID 155 (V): CB 30.728 30.728 31.543 -0.815 RESID 155 (V): H 8.016 8.016 7.310 0.706 RESID 156 (E): N 119.114 119.114 119.747 -0.633 RESID 156 (E): C 178.036 178.036 179.005 -0.969 RESID 156 (E): CA 61.278 61.278 59.285 1.993 RESID 156 (E): CB 27.452 27.452 29.716 -2.264 RESID 156 (E): H 8.025 8.025 7.710 0.315 RESID 157 (S): N 113.391 113.391 116.075 -2.684 RESID 157 (S): C 175.299 175.299 176.799 -1.500 RESID 157 (S): CA 62.373 62.373 61.312 1.060 RESID 157 (S): CB 60.854 60.854 62.378 -1.524 RESID 157 (S): H 7.629 7.629 8.178 -0.549 RESID 158 (V): N 120.493 120.493 121.958 -1.465 RESID 158 (V): C 173.977 173.977 177.620 -3.643 RESID 158 (V): CA 65.729 65.729 66.332 -0.603 RESID 158 (V): CB 29.609 29.609 31.290 -1.681 RESID 158 (V): H 7.374 7.374 7.379 -0.005 RESID 159 (D): N 123.215 123.215 118.036 5.179 RESID 159 (D): C 177.696 177.696 178.091 -0.395 RESID 159 (D): CA 56.619 56.619 56.456 0.163 RESID 159 (D): CB 39.918 39.918 40.900 -0.982 RESID 159 (D): H 8.309 8.309 7.756 0.553 RESID 160 (K): N 115.648 115.648 117.459 -1.811 RESID 160 (K): C 174.839 174.839 176.532 -1.693 RESID 160 (K): CA 55.101 55.101 58.341 -3.240 RESID 160 (K): CB 30.488 30.488 33.118 -2.630 RESID 160 (K): H 7.541 7.541 7.644 -0.103 RESID 161 (E): N 113.911 113.911 115.529 -1.618 RESID 161 (E): C 175.781 175.781 176.273 -0.492 RESID 161 (E): CA 56.779 56.779 56.897 -0.118 RESID 161 (E): CB 25.054 25.054 31.057 -6.003 RESID 161 (E): H 7.842 7.842 7.593 0.249 RESID 162 (M): N 118.882 118.882 115.162 3.720 RESID 162 (M): C 176.597 176.597 174.054 2.543 RESID 162 (M): CA 52.646 52.646 56.379 -3.732 RESID 162 (M): CB 30.488 30.488 35.234 -4.746 RESID 162 (M): H 8.420 8.420 7.839 0.581 RESID 163 (Q): N 119.366 119.366 113.984 5.382 RESID 163 (Q): C 177.397 177.397 175.446 1.951 RESID 163 (Q): CA 59.176 59.176 55.609 3.567 RESID 163 (Q): CB 26.093 26.093 27.815 -1.722 RESID 163 (Q): H 8.615 8.615 7.649 0.966 RESID 164 (V): N 116.957 116.957 121.091 -4.134 RESID 164 (V): C 175.459 175.459 175.914 -0.455 RESID 164 (V): CA 62.852 62.852 64.878 -2.026 RESID 164 (V): CB 30.089 30.089 31.424 -1.335 RESID 164 (V): H 7.938 7.938 8.524 -0.586 RESID 165 (L): N 117.124 117.124 117.938 -0.814 RESID 165 (L): C 177.714 177.714 178.589 -0.875 RESID 165 (L): CA 55.683 55.683 56.519 -0.836 RESID 165 (L): CB 39.678 39.678 42.276 -2.598 RESID 165 (L): H 7.741 7.741 8.046 -0.305 RESID 166 (V): N 119.434 119.434 120.713 -1.279 RESID 166 (V): C 176.817 176.817 178.123 -1.306 RESID 166 (V): CA 66.848 66.848 66.743 0.105 RESID 166 (V): CB 29.370 29.370 30.929 -1.559 RESID 166 (V): H 7.342 7.342 7.869 -0.527 RESID 167 (S): N 110.775 110.775 114.037 -3.262 RESID 167 (S): C 176.737 176.737 176.594 0.143 RESID 167 (S): CA 60.215 60.215 61.158 -0.943 RESID 167 (S): CB 61.654 61.654 62.957 -1.303 RESID 167 (S): H 8.099 8.099 7.785 0.314 RESID 168 (R): N 122.916 122.916 121.890 1.026 RESID 168 (R): C 175.439 175.439 178.079 -2.640 RESID 168 (R): CA 60.615 60.615 58.039 2.576 RESID 168 (R): CB 28.011 28.011 29.047 -1.036 RESID 168 (R): H 6.596 6.596 7.529 -0.933 RESID 169 (I): N 118.335 118.335 119.649 -1.314 RESID 169 (I): C 177.779 177.779 177.750 0.029 RESID 169 (I): CA 64.131 64.131 65.849 -1.718 RESID 169 (I): CB 36.961 36.961 37.722 -0.761 RESID 169 (I): H 7.928 7.928 8.358 -0.430 RESID 170 (A): N 119.271 119.271 121.929 -2.658 RESID 170 (A): C 179.195 179.195 179.144 0.051 RESID 170 (A): CA 53.902 53.902 55.147 -1.245 RESID 170 (A): CB 16.824 16.824 18.020 -1.196 RESID 170 (A): H 7.672 7.672 7.868 -0.196 RESID 171 (A): N 120.393 120.393 121.440 -1.047 RESID 171 (A): C 180.833 180.833 179.483 1.350 RESID 171 (A): CA 54.142 54.142 54.713 -0.571 RESID 171 (A): CB 16.504 16.504 18.250 -1.746 RESID 171 (A): H 7.258 7.258 7.783 -0.525 RESID 172 (W): N 121.501 121.501 119.764 1.737 RESID 172 (W): C 179.350 179.350 179.112 0.238 RESID 172 (W): CA 57.019 57.019 60.352 -3.333 RESID 172 (W): CB 27.292 27.292 28.996 -1.704 RESID 172 (W): H 8.936 8.936 8.245 0.691 RESID 173 (M): N 117.211 117.211 118.471 -1.260 RESID 173 (M): C 176.158 176.158 178.561 -2.403 RESID 173 (M): CA 60.238 60.238 60.125 0.113 RESID 173 (M): CB 28.833 28.833 32.544 -3.711 RESID 173 (M): H 8.885 8.885 9.055 -0.170 RESID 174 (A): N 120.901 120.901 120.778 0.123 RESID 174 (A): C 178.875 178.875 179.623 -0.748 RESID 174 (A): CA 54.861 54.861 55.320 -0.459 RESID 174 (A): CB 16.687 16.687 17.906 -1.219 RESID 174 (A): H 8.206 8.206 8.169 0.037 RESID 175 (T): N 116.591 116.591 117.060 -0.469 RESID 175 (T): C 174.782 174.782 176.732 -1.950 RESID 175 (T): CA 66.209 66.209 67.278 -1.069 RESID 175 (T): CB 68.046 68.046 68.990 -0.945 RESID 175 (T): H 8.530 8.530 7.689 0.841 RESID 176 (Y): N 123.375 123.375 122.225 1.150 RESID 176 (Y): C 179.255 179.255 177.556 1.699 RESID 176 (Y): CA 62.373 62.373 61.243 1.130 RESID 176 (Y): CB 37.863 37.863 38.420 -0.557 RESID 176 (Y): H 8.822 8.822 8.055 0.767 RESID 177 (L): N 119.511 119.511 120.244 -0.733 RESID 177 (L): C 177.979 177.979 178.275 -0.296 RESID 177 (L): CA 58.457 58.457 58.693 -0.236 RESID 177 (L): CB 41.276 41.276 42.196 -0.920 RESID 177 (L): H 8.759 8.759 8.901 -0.142 RESID 178 (N): N 117.233 117.233 115.329 1.904 RESID 178 (N): C 176.021 176.021 177.220 -1.199 RESID 178 (N): CA 55.843 55.843 55.574 0.269 RESID 178 (N): CB 38.103 38.103 38.440 -0.337 RESID 178 (N): H 8.333 8.333 7.691 0.642 RESID 179 (D): N 115.264 115.264 120.175 -4.911 RESID 179 (D): C 177.557 177.557 177.145 0.412 RESID 179 (D): CA 55.900 55.900 56.566 -0.666 RESID 179 (D): CB 39.279 39.279 41.367 -2.088 RESID 179 (D): H 8.451 8.451 7.912 0.539 RESID 180 (H): N 111.728 111.728 112.703 -0.975 RESID 180 (H): C 175.479 175.479 174.159 1.320 RESID 180 (H): CA 55.421 55.421 55.739 -0.318 RESID 180 (H): CB 29.609 29.609 32.058 -2.449 RESID 180 (H): H 8.073 8.073 7.753 0.320 RESID 181 (L): N 116.833 116.833 121.016 -4.183 RESID 181 (L): C 176.160 176.160 177.761 -1.601 RESID 181 (L): CA 55.021 55.021 55.277 -0.256 RESID 181 (L): CB 41.756 41.756 42.452 -0.696 RESID 181 (L): H 7.183 7.183 7.787 -0.604 RESID 182 (E): N 121.364 121.364 122.084 -0.720 RESID 182 (E): CA 61.014 61.014 61.640 -0.626 RESID 182 (E): CB 25.956 25.956 28.203 -2.247 RESID 182 (E): H 8.596 8.596 8.197 0.399 RESID 184 (W): N 117.804 117.804 120.160 -2.356 RESID 184 (W): C 179.217 179.217 178.274 0.943 RESID 184 (W): CA 65.672 65.672 60.171 5.501 RESID 184 (W): CB 29.073 29.073 30.339 -1.266 RESID 184 (W): H 7.070 7.070 7.679 -0.609 RESID 185 (I): N 121.825 121.825 118.818 3.007 RESID 185 (I): C 178.655 178.655 178.438 0.217 RESID 185 (I): CA 65.272 65.272 65.544 -0.272 RESID 185 (I): CB 35.945 35.945 38.001 -2.056 RESID 185 (I): H 8.396 8.396 7.986 0.410 RESID 186 (Q): N 116.489 116.489 117.729 -1.240 RESID 186 (Q): C 179.035 179.035 177.729 1.306 RESID 186 (Q): CA 57.818 57.818 58.842 -1.024 RESID 186 (Q): CB 26.813 26.813 28.402 -1.589 RESID 186 (Q): H 8.374 8.374 7.895 0.479 RESID 187 (E): N 118.764 118.764 118.742 0.022 RESID 187 (E): C 176.458 176.458 178.112 -1.654 RESID 187 (E): CA 57.019 57.019 58.145 -1.126 RESID 187 (E): CB 28.411 28.411 29.810 -1.399 RESID 187 (E): H 7.515 7.515 7.610 -0.095 RESID 188 (N): N 116.561 116.561 117.381 -0.820 RESID 188 (N): C 173.620 173.620 175.502 -1.882 RESID 188 (N): CA 52.863 52.863 53.181 -0.318 RESID 188 (N): CB 36.721 36.721 38.769 -2.048 RESID 188 (N): H 7.092 7.092 7.904 -0.812 RESID 189 (G): N 104.897 104.897 106.505 -1.608 RESID 189 (G): C 175.658 175.658 175.784 -0.126 RESID 189 (G): CA 44.792 44.792 45.480 -0.688 RESID 189 (G): H 7.339 7.339 7.698 -0.359 RESID 190 (G): N 108.292 108.292 108.157 0.135 RESID 190 (G): C 173.021 173.021 175.654 -2.633 RESID 190 (G): CA 43.354 43.354 47.192 -3.838 RESID 190 (G): H 8.462 8.462 8.926 -0.464 RESID 191 (W): N 118.031 118.031 121.703 -3.672 RESID 191 (W): C 178.136 178.136 178.181 -0.045 RESID 191 (W): CA 59.416 59.416 60.676 -1.260 RESID 191 (W): CB 28.650 28.650 29.188 -0.538 RESID 191 (W): H 8.673 8.673 8.331 0.342 RESID 192 (D): N 117.298 117.298 118.307 -1.009 RESID 192 (D): C 179.058 179.058 178.598 0.460 RESID 192 (D): CA 56.859 56.859 57.811 -0.952 RESID 192 (D): CB 39.279 39.279 40.595 -1.316 RESID 192 (D): H 8.846 8.846 7.718 1.128 RESID 193 (T): N 116.061 116.061 116.777 -0.716 RESID 193 (T): C 174.979 174.979 175.975 -0.996 RESID 193 (T): CA 65.649 65.649 65.580 0.069 RESID 193 (T): CB 67.327 67.327 68.163 -0.836 RESID 193 (T): H 7.431 7.431 8.632 -1.201 RESID 194 (F): N 121.789 121.789 122.355 -0.566 RESID 194 (F): C 176.418 176.418 176.984 -0.566 RESID 194 (F): CA 61.014 61.014 61.393 -0.379 RESID 194 (F): CB 36.881 36.881 39.068 -2.187 RESID 194 (F): H 6.527 6.527 8.514 -1.987 RESID 195 (V): N 116.988 116.988 117.120 -0.132 RESID 195 (V): C 178.078 178.078 177.577 0.501 RESID 195 (V): CA 65.752 65.752 65.806 -0.055 RESID 195 (V): CB 30.488 30.488 30.954 -0.466 RESID 195 (V): H 7.747 7.747 7.587 0.160 RESID 196 (E): N 120.171 120.171 119.657 0.514 RESID 196 (E): C 177.976 177.976 179.252 -1.276 RESID 196 (E): CA 58.320 58.320 59.125 -0.805 RESID 196 (E): CB 28.673 28.673 29.887 -1.214 RESID 196 (E): H 7.497 7.497 7.529 -0.032 RESID 197 (L): N 117.210 117.210 118.080 -0.870 RESID 197 (L): C 178.376 178.376 178.822 -0.446 RESID 197 (L): CA 55.900 55.900 58.130 -2.231 RESID 197 (L): CB 42.395 42.395 41.317 1.078 RESID 197 (L): H 7.626 7.626 8.083 -0.457 RESID 198 (Y): N 115.681 115.681 117.144 -1.463 RESID 198 (Y): C 176.577 176.577 177.441 -0.864 RESID 198 (Y): CA 58.377 58.377 58.886 -0.509 RESID 198 (Y): CB 37.521 37.521 38.693 -1.172 RESID 198 (Y): H 8.081 8.081 7.490 0.591 RESID 199 (G): N 108.201 108.201 106.355 1.846 RESID 199 (G): C 173.640 173.640 173.969 -0.329 RESID 199 (G): CA 44.553 44.553 45.267 -0.714 RESID 199 (G): H 8.032 8.032 7.348 0.684 RESID 200 (N): N 118.385 118.385 116.299 2.086 RESID 200 (N): C 175.081 175.081 174.182 0.899 RESID 200 (N): CA 52.784 52.784 54.131 -1.347 RESID 200 (N): CB 37.441 37.441 37.345 0.096 RESID 200 (N): H 8.300 8.300 7.844 0.456 RESID 201 (N): N 118.772 118.772 114.792 3.980 RESID 201 (N): C 175.239 175.239 174.255 0.984 RESID 201 (N): CA 55.660 55.660 54.215 1.446 RESID 201 (N): CB 37.441 37.441 38.148 -0.707 RESID 201 (N): H 8.351 8.351 7.937 0.414 RESID 202 (A): N 123.312 123.312 116.979 6.333 RESID 202 (A): C 178.056 178.056 176.209 1.847 RESID 202 (A): CA 52.384 52.384 53.330 -0.946 RESID 202 (A): CB 17.543 17.543 17.442 0.101 RESID 202 (A): H 8.096 8.096 8.655 -0.559 RESID 203 (A): N 121.596 121.596 120.001 1.595 RESID 203 (A): C 178.056 178.056 176.642 1.414 RESID 203 (A): CA 52.224 52.224 53.096 -0.872 RESID 203 (A): CB 17.303 17.303 19.217 -1.914 RESID 203 (A): H 8.048 8.048 8.298 -0.250 RESID 204 (A): N 122.138 122.138 121.194 0.944 RESID 204 (A): C 178.516 178.516 176.191 2.325 RESID 204 (A): CA 52.384 52.384 52.584 -0.200 RESID 204 (A): CB 17.303 17.303 19.298 -1.995 RESID 204 (A): H 7.948 7.948 7.599 0.349 RESID 205 (E): N 118.578 118.578 119.171 -0.593 RESID 205 (E): C 177.137 177.137 176.513 0.624 RESID 205 (E): CA 56.699 56.699 55.863 0.836 RESID 205 (E): CB 28.411 28.411 29.402 -0.992 RESID 205 (E): H 8.204 8.204 8.552 -0.348 RESID 206 (S): N 115.312 115.312 117.054 -1.742 RESID 206 (S): C 174.719 174.719 174.759 -0.040 RESID 206 (S): CA 58.377 58.377 59.668 -1.291 RESID 206 (S): CB 62.373 62.373 63.190 -0.817 RESID 206 (S): H 8.045 8.045 8.118 -0.073 RESID 207 (R): N 121.799 121.799 118.006 3.793 RESID 207 (R): C 175.978 175.978 175.723 0.255 RESID 207 (R): CA 55.740 55.740 56.387 -0.647 RESID 207 (R): CB 28.571 28.571 29.808 -1.236 RESID 207 (R): H 7.999 7.999 8.504 -0.505 RESID 208 (K): N 121.165 121.165 118.821 2.344 RESID 208 (K): C 177.157 177.157 177.299 -0.142 RESID 208 (K): CA 56.220 56.220 58.166 -1.946 RESID 208 (K): CB 31.128 31.128 32.386 -1.258 RESID 208 (K): H 8.164 8.164 8.250 -0.086 RESID 209 (G): N 109.505 109.505 105.646 3.859 RESID 209 (G): C 173.900 173.900 173.823 0.077 RESID 209 (G): CA 44.553 44.553 45.288 -0.735 RESID 209 (G): H 8.342 8.342 7.686 0.656 RESID 210 (Q): N 119.207 119.207 118.494 0.713 RESID 210 (Q): C 176.877 176.877 174.517 2.360 RESID 210 (Q): CA 55.101 55.101 56.596 -1.496 RESID 210 (Q): CB 28.011 28.011 29.553 -1.542 RESID 210 (Q): H 8.060 8.060 8.270 -0.210 RESID 211 (E): N 121.150 121.150 118.342 2.808 RESID 211 (E): C 175.741 175.741 175.560 0.181 RESID 211 (E): CA 56.300 56.300 56.064 0.236 RESID 211 (E): CB 28.913 28.913 30.321 -1.408 RESID 211 (E): H 8.517 8.517 8.238 0.279 N HA C CA CB H RESID 4 (M): 0.684 ----- 1.072 -1.229 -4.583 -0.251 RESID 5 (S): 0.854 ----- -0.237 -0.553 -0.636 -0.083 RESID 6 (Q): 3.755 ----- 0.867 0.755 -0.464 0.384 RESID 7 (S): 0.489 ----- 0.354 -5.410 -0.357 0.684 RESID 8 (N): -0.026 ----- 0.309 -2.779 -1.260 0.054 RESID 9 (R): -0.135 ----- -0.711 -0.609 1.367 -0.481 RESID 10 (E): -0.976 ----- 1.242 -2.112 -2.330 0.055 RESID 11 (L): -2.643 ----- -0.278 -1.076 -2.154 -0.161 RESID 12 (V): -0.774 ----- -0.629 0.757 -1.005 -0.456 RESID 13 (V): 2.640 ----- 1.246 0.323 -2.126 0.518 RESID 14 (D): -1.748 ----- -0.956 0.619 1.601 0.357 RESID 15 (F): -0.757 ----- 0.169 0.874 -0.065 -0.183 RESID 16 (L): -3.132 ----- -3.405 -1.421 -1.671 0.968 RESID 17 (S): -1.467 ----- -0.036 0.240 -2.169 0.087 RESID 18 (Y): 2.717 ----- 0.047 -1.146 -1.359 -0.814 RESID 19 (K): 0.334 ----- 1.024 -3.696 -3.296 0.408 RESID 20 (L): -0.401 ----- 1.218 0.027 -2.816 0.803 RESID 21 (S): 2.197 ----- 1.214 -0.641 -1.048 0.186 RESID 22 (Q): 3.873 ----- -0.334 -1.063 -1.779 -0.144 RESID 23 (K): 0.363 ----- -0.424 -4.014 -2.977 -1.145 RESID 24 (G): -4.462 ----- -0.705 -0.050 ----- -0.459 RESID 25 (Y): 1.835 ----- 0.282 0.409 0.666 0.383 RESID 26 (S): 1.815 ----- -1.357 -1.812 -0.343 -0.149 RESID 27 (W): 3.531 ----- -4.400 -1.709 -0.031 0.400 RESID 28 (S): 0.800 ----- -3.037 5.543 -0.661 -0.396 RESID 29 (Q): 0.412 ----- 0.946 -1.278 -0.742 -0.290 RESID 30 (F): -3.843 ----- 2.267 -2.820 0.739 -1.276 RESID 31 (S): -1.608 ----- -0.188 -1.104 -0.861 -0.772 RESID 32 (D): 6.231 ----- 1.830 -1.304 -1.410 -0.114 RESID 33 (V): -0.094 ----- 0.200 -1.709 -2.896 0.570 RESID 34 (E): 4.096 ----- 0.497 -3.818 0.456 -0.152 RESID 35 (E): 3.176 ----- 0.366 -0.752 -1.486 -0.362 RESID 36 (N): 3.435 ----- 0.913 -1.066 -2.470 -0.087 RESID 37 (R): 3.300 ----- 0.524 -0.141 -3.416 0.077 RESID 38 (T): 2.276 ----- -0.166 -0.504 -1.109 -0.387 RESID 39 (E): 1.972 ----- 0.086 -1.023 -1.122 -0.030 RESID 40 (A): -2.480 ----- ----- -1.943 -2.251 -0.056 RESID 42 (E): 5.306 ----- 1.921 1.045 -1.811 -0.549 RESID 43 (G): 0.736 ----- 0.731 -0.437 ----- -0.606 RESID 44 (T): -2.073 ----- 0.573 -0.753 -0.559 -0.347 RESID 45 (E): -1.137 ----- 1.208 0.037 -1.578 0.291 RESID 46 (S): -1.112 ----- 0.420 0.512 -1.029 -0.298 RESID 47 (E): 1.127 ----- 0.436 -1.786 -2.859 -0.077 RESID 48 (M): 4.781 ----- 1.058 -1.772 -4.051 -0.139 RESID 49 (E): 1.278 ----- 0.965 -1.444 0.305 -0.293 RESID 50 (T): 3.091 ----- ----- -1.166 -0.923 0.383 RESID 52 (S): -4.668 ----- 0.174 -1.113 -1.147 -0.419 RESID 53 (A): 1.241 ----- 0.089 -0.908 -2.085 -0.041 RESID 54 (I): -2.223 ----- -1.279 -0.673 -1.163 -0.162 RESID 55 (N): 5.065 ----- 0.233 -1.127 -0.592 0.423 RESID 56 (G): 2.267 ----- -0.141 -0.323 ----- -0.458 RESID 57 (N): -0.206 ----- ----- 6.057 -2.481 -0.443 RESID 59 (S): 4.154 ----- -0.353 0.618 -1.251 -0.475 RESID 60 (W): -1.784 ----- 1.089 -2.949 -1.754 -0.803 RESID 61 (H): 12.318 ----- 2.265 -1.224 -0.749 -0.451 RESID 62 (L): 4.788 ----- 1.322 -1.853 -2.226 -0.562 RESID 63 (A): 2.036 ----- 4.313 -0.442 -3.231 0.403 RESID 64 (D): -0.293 ----- -1.139 -0.971 -1.726 -0.380 RESID 65 (S): 1.355 ----- ----- -0.812 -2.666 0.295 RESID 67 (A): 2.164 ----- -0.181 -0.913 -0.783 0.104 RESID 68 (V): -1.810 ----- ----- -1.650 -0.727 -0.167 RESID 69 (N): -1.214 ----- 0.685 0.033 -2.670 -0.103 RESID 70 (G): 1.519 ----- 4.168 -0.685 ----- -0.695 RESID 71 (A): 1.922 ----- -0.949 -0.424 -3.203 -0.835 RESID 72 (T): 0.212 ----- 1.921 -1.083 -1.392 -1.112 RESID 73 (G): -1.270 ----- 2.835 -1.401 ----- -0.197 RESID 74 (H): -4.272 ----- 1.116 0.133 -3.193 -0.566 RESID 75 (S): 1.503 ----- 0.398 0.190 -0.444 -0.350 RESID 76 (S): 0.920 ----- 0.522 -0.034 -1.818 0.401 RESID 77 (S): -0.004 ----- 0.115 -1.283 -1.816 0.502 RESID 78 (L): 2.550 ----- 2.428 -0.975 -0.871 0.116 RESID 79 (D): -3.787 ----- 0.492 0.543 -2.098 -0.110 RESID 80 (A): 1.405 ----- -2.186 -0.806 -1.284 -0.241 RESID 81 (R): -3.377 ----- 1.138 4.192 0.617 -0.476 RESID 82 (E): 0.576 ----- -0.004 -0.383 -0.378 0.053 RESID 83 (V): 6.304 ----- 1.346 0.123 -4.389 0.945 RESID 84 (I): 6.902 ----- ----- -3.376 -0.399 0.016 RESID 86 (M): 5.384 ----- -0.074 1.132 -6.025 0.341 RESID 87 (A): 3.554 ----- -0.318 -2.592 -1.886 -0.541 RESID 88 (A): -2.480 ----- -0.330 1.669 -0.729 -0.593 RESID 89 (V): 5.082 ----- 0.640 -2.941 0.712 0.275 RESID 90 (K): 3.738 ----- -3.230 -1.147 -5.598 0.816 RESID 91 (Q): -3.288 ----- -0.913 -1.164 -1.439 -0.604 RESID 92 (A): -2.840 ----- 0.646 -0.078 -0.862 0.084 RESID 93 (L): 1.735 ----- 0.713 0.879 -0.060 0.123 RESID 94 (R): -1.168 ----- -0.366 1.389 -1.211 0.599 RESID 95 (E): -3.498 ----- 0.932 -1.469 -1.709 -0.036 RESID 96 (A): 2.475 ----- 1.352 -0.155 -1.327 0.885 RESID 97 (G): 1.284 ----- 2.160 -0.780 ----- 1.126 RESID 98 (D): -0.326 ----- 0.351 -0.554 -2.482 -0.155 RESID 99 (E): 0.264 ----- 0.900 -5.577 -0.332 0.223 RESID 100 (F): 0.926 ----- 0.771 -3.373 1.177 0.900 RESID 101 (E): -4.397 ----- -1.531 -2.320 -1.375 -0.258 RESID 102 (L): 1.007 ----- ----- -0.202 -1.188 -0.535 RESID 103 (R): -3.406 ----- -1.429 0.471 -0.260 -0.130 RESID 104 (Y): -0.971 ----- -1.955 1.769 -1.333 -1.162 RESID 105 (R): -1.774 ----- 0.648 -0.708 -1.845 -0.626 RESID 106 (R): 1.008 ----- -0.116 -0.565 -3.035 0.999 RESID 107 (A): 2.094 ----- -0.241 1.116 -0.419 -0.422 RESID 108 (F): 6.471 ----- -0.517 0.875 -0.326 0.187 RESID 109 (S): -2.697 ----- -0.237 -2.878 -1.658 0.011 RESID 110 (D): -0.523 ----- 0.352 -0.525 -2.602 -0.333 RESID 111 (L): 0.346 ----- 0.793 -1.187 -0.897 -0.265 RESID 112 (T): -3.925 ----- 0.110 -1.679 -0.759 0.569 RESID 113 (S): 1.079 ----- 0.335 0.366 -0.510 -0.310 RESID 114 (Q): -2.424 ----- 0.363 -0.021 -0.940 -0.026 RESID 115 (L): 1.724 ----- 0.076 -0.618 -1.731 -0.271 RESID 116 (H): 0.034 ----- -1.475 0.364 -0.090 0.025 RESID 117 (I): -1.440 ----- -0.002 0.259 2.671 -0.057 RESID 118 (T): -2.114 ----- ----- -0.903 -4.921 0.304 RESID 120 (G): -3.700 ----- 5.065 -1.265 ----- -0.286 RESID 121 (T): -2.501 ----- 2.679 -0.263 -4.516 0.304 RESID 122 (A): -3.517 ----- -0.987 -2.462 0.050 -0.107 RESID 123 (Y): 3.713 ----- -1.600 0.008 -0.639 0.678 RESID 124 (Q): -4.570 ----- 0.069 -0.168 -1.713 1.027 RESID 125 (S): -1.858 ----- 3.443 -0.012 -1.555 -0.864 RESID 126 (F): -10.366 ----- -2.067 -0.204 -0.983 -1.370 RESID 127 (E): 1.212 ----- -2.036 -1.078 -0.610 0.609 RESID 128 (Q): -4.678 ----- -0.175 -0.197 -1.454 -0.060 RESID 129 (V): -0.925 ----- -0.517 -1.219 -0.558 -1.505 RESID 130 (V): 0.710 ----- 0.384 0.733 -0.736 0.547 RESID 131 (N): -1.013 ----- 1.530 -1.539 -2.062 0.631 RESID 132 (E): 0.211 ----- 1.287 -0.298 -1.998 -0.791 RESID 133 (L): 2.039 ----- 0.853 0.605 -2.114 0.748 RESID 134 (F): -3.608 ----- -0.930 0.499 -1.734 -1.381 RESID 135 (R): 2.529 ----- 0.877 0.028 -2.117 -0.414 RESID 136 (D): 1.050 ----- -0.903 -0.183 -2.556 0.867 RESID 137 (G): -1.017 ----- -1.088 -2.988 ----- -0.516 RESID 138 (V): -3.150 ----- 0.593 -0.322 -0.872 0.466 RESID 139 (N): -9.913 ----- -1.244 -2.421 -0.584 -2.383 RESID 140 (W): -7.468 ----- -0.309 0.892 0.856 -0.080 RESID 141 (G): -1.682 ----- 1.418 0.224 ----- 0.016 RESID 142 (R): -1.752 ----- -0.929 -1.365 -0.882 0.519 RESID 143 (I): 0.281 ----- 0.628 0.576 -2.680 -1.192 RESID 144 (V): 1.821 ----- -0.484 0.849 -1.233 0.399 RESID 145 (A): -1.866 ----- -1.826 -0.719 -1.456 -0.039 RESID 146 (F): 0.335 ----- 2.004 -0.306 -0.668 -0.662 RESID 147 (F): 2.151 ----- -0.084 -1.262 1.661 -0.632 RESID 148 (S): -0.644 ----- 1.194 1.638 -0.011 1.279 RESID 149 (F): 1.086 ----- -1.864 -1.342 -1.049 1.444 RESID 150 (G): 0.501 ----- 0.740 1.317 ----- -0.259 RESID 151 (G): -1.729 ----- -1.165 1.038 ----- 0.830 RESID 152 (A): -0.537 ----- -1.149 -0.409 -1.491 -0.122 RESID 153 (L): 1.149 ----- 1.860 -1.593 -0.617 0.310 RESID 154 (C): 2.145 ----- 0.242 -1.281 -1.393 0.373 RESID 155 (V): -3.107 ----- -2.585 -0.484 -0.815 0.706 RESID 156 (E): -0.633 ----- -0.969 1.993 -2.264 0.315 RESID 157 (S): -2.684 ----- -1.500 1.060 -1.524 -0.549 RESID 158 (V): -1.465 ----- -3.643 -0.603 -1.681 -0.005 RESID 159 (D): 5.179 ----- -0.395 0.163 -0.982 0.553 RESID 160 (K): -1.811 ----- -1.693 -3.240 -2.630 -0.103 RESID 161 (E): -1.618 ----- -0.492 -0.118 -6.003 0.249 RESID 162 (M): 3.720 ----- 2.543 -3.732 -4.746 0.581 RESID 163 (Q): 5.382 ----- 1.951 3.567 -1.722 0.966 RESID 164 (V): -4.134 ----- -0.455 -2.026 -1.335 -0.586 RESID 165 (L): -0.814 ----- -0.875 -0.836 -2.598 -0.305 RESID 166 (V): -1.279 ----- -1.306 0.105 -1.559 -0.527 RESID 167 (S): -3.262 ----- 0.143 -0.943 -1.303 0.314 RESID 168 (R): 1.026 ----- -2.640 2.576 -1.036 -0.933 RESID 169 (I): -1.314 ----- 0.029 -1.718 -0.761 -0.430 RESID 170 (A): -2.658 ----- 0.051 -1.245 -1.196 -0.196 RESID 171 (A): -1.047 ----- 1.350 -0.571 -1.746 -0.525 RESID 172 (W): 1.737 ----- 0.238 -3.333 -1.704 0.691 RESID 173 (M): -1.260 ----- -2.403 0.113 -3.711 -0.170 RESID 174 (A): 0.123 ----- -0.748 -0.459 -1.219 0.037 RESID 175 (T): -0.469 ----- -1.950 -1.069 -0.945 0.841 RESID 176 (Y): 1.150 ----- 1.699 1.130 -0.557 0.767 RESID 177 (L): -0.733 ----- -0.296 -0.236 -0.920 -0.142 RESID 178 (N): 1.904 ----- -1.199 0.269 -0.337 0.642 RESID 179 (D): -4.911 ----- 0.412 -0.666 -2.088 0.539 RESID 180 (H): -0.975 ----- 1.320 -0.318 -2.449 0.320 RESID 181 (L): -4.183 ----- -1.601 -0.256 -0.696 -0.604 RESID 182 (E): -0.720 ----- ----- -0.626 -2.247 0.399 RESID 184 (W): -2.356 ----- 0.943 5.501 -1.266 -0.609 RESID 185 (I): 3.007 ----- 0.217 -0.272 -2.056 0.410 RESID 186 (Q): -1.240 ----- 1.306 -1.024 -1.589 0.479 RESID 187 (E): 0.022 ----- -1.654 -1.126 -1.399 -0.095 RESID 188 (N): -0.820 ----- -1.882 -0.318 -2.048 -0.812 RESID 189 (G): -1.608 ----- -0.126 -0.688 ----- -0.359 RESID 190 (G): 0.135 ----- -2.633 -3.838 ----- -0.464 RESID 191 (W): -3.672 ----- -0.045 -1.260 -0.538 0.342 RESID 192 (D): -1.009 ----- 0.460 -0.952 -1.316 1.128 RESID 193 (T): -0.716 ----- -0.996 0.069 -0.836 -1.201 RESID 194 (F): -0.566 ----- -0.566 -0.379 -2.187 -1.987 RESID 195 (V): -0.132 ----- 0.501 -0.055 -0.466 0.160 RESID 196 (E): 0.514 ----- -1.276 -0.805 -1.214 -0.032 RESID 197 (L): -0.870 ----- -0.446 -2.231 1.078 -0.457 RESID 198 (Y): -1.463 ----- -0.864 -0.509 -1.172 0.591 RESID 199 (G): 1.846 ----- -0.329 -0.714 ----- 0.684 RESID 200 (N): 2.086 ----- 0.899 -1.347 0.096 0.456 RESID 201 (N): 3.980 ----- 0.984 1.446 -0.707 0.414 RESID 202 (A): 6.333 ----- 1.847 -0.946 0.101 -0.559 RESID 203 (A): 1.595 ----- 1.414 -0.872 -1.914 -0.250 RESID 204 (A): 0.944 ----- 2.325 -0.200 -1.995 0.349 RESID 205 (E): -0.593 ----- 0.624 0.836 -0.992 -0.348 RESID 206 (S): -1.742 ----- -0.040 -1.291 -0.817 -0.073 RESID 207 (R): 3.793 ----- 0.255 -0.647 -1.236 -0.505 RESID 208 (K): 2.344 ----- -0.142 -1.946 -1.258 -0.086 RESID 209 (G): 3.859 ----- 0.077 -0.735 ----- 0.656 RESID 210 (Q): 0.713 ----- 2.360 -1.496 -1.542 -0.210 RESID 211 (E): 2.808 ----- 0.181 0.236 -1.408 0.279 DATA CS_STAT_INFO N RMS: 2.940 ppm Count: 202 Average Difference: -0.136 +/- 2.944 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: 1.406 ppm Count: 192 Average Difference: -0.103 +/- 1.406 ppm DATA CS_STAT_INFO CA RMS: 1.656 ppm Count: 202 Average Difference: 0.588 +/- 1.552 ppm DATA CS_STAT_INFO CB RMS: 2.005 ppm Count: 187 Average Difference: 1.348 +/- 1.488 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 202 Average Difference: 0.051 +/- 0.597 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (H): N 117.497 117.497 119.876 -2.379 RESID 2 (H): CA 56.562 56.562 55.968 0.594 RESID 2 (H): CB 38.023 38.023 31.149 6.874 RESID 2 (H): H 7.419 7.419 8.150 -0.731 RESID 4 (M): N 119.344 119.344 120.048 -0.704 RESID 4 (M): C 176.438 176.438 175.418 1.020 RESID 4 (M): CA 55.341 55.341 56.253 -0.912 RESID 4 (M): CB 29.313 29.313 32.831 -3.518 RESID 4 (M): H 8.115 8.115 8.413 -0.298 RESID 5 (S): N 116.171 116.171 116.704 -0.533 RESID 5 (S): C 174.320 174.320 173.985 0.335 RESID 5 (S): CA 57.898 57.898 58.223 -0.325 RESID 5 (S): CB 62.533 62.533 63.539 -1.006 RESID 5 (S): H 8.224 8.224 7.797 0.427 RESID 6 (Q): N 122.369 122.369 118.483 3.886 RESID 6 (Q): C 176.418 176.418 175.362 1.056 RESID 6 (Q): CA 55.900 55.900 55.914 -0.014 RESID 6 (Q): CB 28.810 28.810 26.591 2.219 RESID 6 (Q): H 8.337 8.337 8.306 0.031 RESID 7 (S): N 116.584 116.584 115.737 0.847 RESID 7 (S): C 175.859 175.859 176.195 -0.336 RESID 7 (S): CA 56.260 56.260 61.316 -5.056 RESID 7 (S): CB 61.916 61.916 63.305 -1.389 RESID 7 (S): H 8.221 8.221 8.756 -0.535 RESID 8 (N): N 119.373 119.373 119.743 -0.370 RESID 8 (N): C 177.259 177.259 177.040 0.219 RESID 8 (N): CA 53.207 53.207 55.959 -2.752 RESID 8 (N): CB 36.664 36.664 37.393 -0.729 RESID 8 (N): H 8.375 8.375 8.775 -0.400 RESID 9 (R): N 119.039 119.039 119.307 -0.268 RESID 9 (R): C 176.977 176.977 177.194 -0.217 RESID 9 (R): CA 58.006 58.006 58.545 -0.539 RESID 9 (R): CB 31.310 31.310 29.702 1.608 RESID 9 (R): H 7.815 7.815 8.477 -0.662 RESID 10 (E): N 117.158 117.158 118.906 -1.748 RESID 10 (E): C 179.475 179.475 178.494 0.981 RESID 10 (E): CA 55.497 55.497 58.760 -3.263 RESID 10 (E): CB 28.993 28.993 30.032 -1.039 RESID 10 (E): H 7.949 7.949 7.787 0.162 RESID 11 (L): N 119.880 119.880 120.127 -0.247 RESID 11 (L): C 178.096 178.096 178.426 -0.330 RESID 11 (L): CA 57.201 57.201 58.231 -1.030 RESID 11 (L): CB 39.918 39.918 41.067 -1.149 RESID 11 (L): H 7.807 7.807 7.418 0.389 RESID 12 (V): N 117.702 117.702 119.720 -2.018 RESID 12 (V): C 176.377 176.377 177.568 -1.191 RESID 12 (V): CA 67.088 67.088 66.426 0.662 RESID 12 (V): CB 30.968 30.968 32.278 -1.310 RESID 12 (V): H 7.690 7.690 7.803 -0.113 RESID 13 (V): N 116.258 116.258 116.358 -0.100 RESID 13 (V): C 178.416 178.416 177.583 0.833 RESID 13 (V): CA 65.912 65.912 66.104 -0.192 RESID 13 (V): CB 28.593 28.593 30.649 -2.056 RESID 13 (V): H 8.225 8.225 7.411 0.814 RESID 14 (D): N 120.362 120.362 121.803 -1.441 RESID 14 (D): C 177.040 177.040 178.677 -1.637 RESID 14 (D): CA 57.978 57.978 57.923 0.055 RESID 14 (D): CB 42.258 42.258 40.641 1.617 RESID 14 (D): H 7.967 7.967 8.053 -0.086 RESID 15 (F): N 119.747 119.747 120.532 -0.785 RESID 15 (F): C 177.876 177.876 177.632 0.244 RESID 15 (F): CA 62.475 62.475 60.657 1.818 RESID 15 (F): CB 38.582 38.582 39.087 -0.505 RESID 15 (F): H 8.308 8.308 7.973 0.335 RESID 16 (L): N 116.203 116.203 120.400 -4.197 RESID 16 (L): C 175.618 175.618 178.726 -3.108 RESID 16 (L): CA 57.578 57.578 58.345 -0.767 RESID 16 (L): CB 40.340 40.340 41.319 -0.979 RESID 16 (L): H 8.718 8.718 7.444 1.274 RESID 17 (S): N 113.607 113.607 114.391 -0.784 RESID 17 (S): C 176.980 176.980 176.660 0.320 RESID 17 (S): CA 62.150 62.150 61.352 0.798 RESID 17 (S): CB 60.854 60.854 62.352 -1.498 RESID 17 (S): H 8.338 8.338 8.278 0.060 RESID 18 (Y): N 124.591 124.591 123.375 1.216 RESID 18 (Y): C 177.996 177.996 177.414 0.582 RESID 18 (Y): CA 59.279 59.279 59.871 -0.592 RESID 18 (Y): CB 36.345 36.345 38.432 -2.087 RESID 18 (Y): H 8.228 8.228 8.264 -0.036 RESID 19 (K): N 119.761 119.761 119.589 0.172 RESID 19 (K): C 179.841 179.841 178.401 1.440 RESID 19 (K): CA 56.083 56.083 59.436 -3.353 RESID 19 (K): CB 28.650 28.650 31.748 -3.098 RESID 19 (K): H 8.230 8.230 7.451 0.779 RESID 20 (L): N 118.077 118.077 118.120 -0.043 RESID 20 (L): C 179.654 179.654 178.269 1.385 RESID 20 (L): CA 57.978 57.978 58.221 -0.243 RESID 20 (L): CB 39.438 39.438 41.703 -2.265 RESID 20 (L): H 8.534 8.534 7.461 1.073 RESID 21 (S): N 117.073 117.073 114.044 3.029 RESID 21 (S): C 178.204 178.204 175.997 2.207 RESID 21 (S): CA 60.375 60.375 61.060 -0.685 RESID 21 (S): CB 61.836 61.836 62.394 -0.558 RESID 21 (S): H 8.239 8.239 7.756 0.483 RESID 22 (Q): N 122.767 122.767 118.528 4.239 RESID 22 (Q): C 176.997 176.997 176.327 0.670 RESID 22 (Q): CA 57.578 57.578 57.722 -0.144 RESID 22 (Q): CB 27.132 27.132 28.466 -1.334 RESID 22 (Q): H 7.632 7.632 7.207 0.425 RESID 23 (K): N 116.016 116.016 116.887 -0.871 RESID 23 (K): C 175.419 175.419 175.360 0.059 RESID 23 (K): CA 52.943 52.943 56.284 -3.341 RESID 23 (K): CB 31.048 31.048 35.703 -4.655 RESID 23 (K): H 7.167 7.167 7.730 -0.563 RESID 24 (G): N 105.329 105.329 109.517 -4.188 RESID 24 (G): C 173.680 173.680 172.728 0.952 RESID 24 (G): CA 44.313 44.313 45.117 -0.804 RESID 24 (G): H 7.504 7.504 8.001 -0.497 RESID 25 (Y): N 119.528 119.528 119.004 0.524 RESID 25 (Y): C 174.779 174.779 174.878 -0.099 RESID 25 (Y): CA 57.761 57.761 57.955 -0.193 RESID 25 (Y): CB 39.301 39.301 37.484 1.817 RESID 25 (Y): H 7.817 7.817 7.546 0.271 RESID 26 (S): N 115.815 115.815 118.796 -2.981 RESID 26 (S): C 173.860 173.860 175.155 -1.295 RESID 26 (S): CA 56.083 56.083 60.087 -4.004 RESID 26 (S): CB 63.275 63.275 64.895 -1.620 RESID 26 (S): H 8.475 8.475 8.821 -0.346 RESID 27 (W): N 126.476 126.476 122.126 4.350 RESID 27 (W): C 174.141 174.141 176.272 -2.131 RESID 27 (W): CA 58.400 58.400 57.396 1.004 RESID 27 (W): CB 29.210 29.210 29.224 -0.014 RESID 27 (W): H 8.720 8.720 8.585 0.135 RESID 28 (S): N 114.011 114.011 115.168 -1.157 RESID 28 (S): C 172.859 172.859 175.454 -2.595 RESID 28 (S): CA 66.186 66.186 60.000 6.186 RESID 28 (S): CB 61.996 61.996 62.494 -0.498 RESID 28 (S): H 8.034 8.034 7.997 0.037 RESID 29 (Q): N 120.138 120.138 119.337 0.801 RESID 29 (Q): C 177.250 177.250 176.169 1.081 RESID 29 (Q): CA 55.170 55.170 57.076 -1.906 RESID 29 (Q): CB 28.339 28.339 30.503 -2.164 RESID 29 (Q): H 7.323 7.323 7.766 -0.443 RESID 30 (F): N 113.775 113.775 119.422 -5.647 RESID 30 (F): C 176.814 176.814 176.350 0.464 RESID 30 (F): CA 56.163 56.163 57.043 -0.880 RESID 30 (F): CB 37.840 37.840 39.938 -2.098 RESID 30 (F): H 6.778 6.778 7.693 -0.915 RESID 31 (S): N 113.941 113.941 120.269 -6.328 RESID 31 (S): C 173.487 173.487 175.136 -1.649 RESID 31 (S): CA 57.841 57.841 61.154 -3.313 RESID 31 (S): CB 63.275 63.275 63.524 -0.249 RESID 31 (S): H 7.530 7.530 8.901 -1.371 RESID 32 (D): N 122.131 122.131 117.184 4.947 RESID 32 (D): C 175.938 175.938 175.414 0.524 RESID 32 (D): CA 53.446 53.446 55.540 -2.094 RESID 32 (D): CB 39.701 39.701 40.138 -0.437 RESID 32 (D): H 8.223 8.223 8.685 -0.462 RESID 33 (V): N 118.703 118.703 112.126 6.577 RESID 33 (V): C 176.001 176.001 174.795 1.206 RESID 33 (V): CA 61.574 61.574 62.182 -0.608 RESID 33 (V): CB 31.310 31.310 32.400 -1.089 RESID 33 (V): H 7.813 7.813 7.791 0.022 RESID 34 (E): N 123.764 123.764 119.217 4.547 RESID 34 (E): C 176.340 176.340 175.647 0.693 RESID 34 (E): CA 55.523 55.523 56.951 -1.428 RESID 34 (E): CB 28.993 28.993 28.305 0.688 RESID 34 (E): H 8.295 8.295 8.333 -0.038 RESID 35 (E): N 121.359 121.359 116.856 4.503 RESID 35 (E): C 175.838 175.838 175.570 0.268 RESID 35 (E): CA 56.163 56.163 56.953 -0.790 RESID 35 (E): CB 28.913 28.913 29.122 -0.209 RESID 35 (E): H 8.017 8.017 8.455 -0.438 RESID 36 (N): N 119.106 119.106 120.797 -1.691 RESID 36 (N): C 174.719 174.719 175.755 -1.036 RESID 36 (N): CA 52.704 52.704 54.718 -2.014 RESID 36 (N): CB 37.680 37.680 38.547 -0.867 RESID 36 (N): H 8.355 8.355 8.500 -0.145 RESID 37 (R): N 121.744 121.744 119.938 1.806 RESID 37 (R): C 176.158 176.158 176.266 -0.108 RESID 37 (R): CA 55.261 55.261 56.328 -1.067 RESID 37 (R): CB 29.290 29.290 29.222 0.068 RESID 37 (R): H 8.202 8.202 8.433 -0.231 RESID 38 (T): N 115.798 115.798 112.611 3.187 RESID 38 (T): C 174.120 174.120 174.688 -0.568 RESID 38 (T): CA 61.254 61.254 62.011 -0.757 RESID 38 (T): CB 68.686 68.686 69.340 -0.654 RESID 38 (T): H 8.165 8.165 7.956 0.209 RESID 39 (E): N 123.018 123.018 122.774 0.244 RESID 39 (E): C 175.359 175.359 175.087 0.272 RESID 39 (E): CA 55.341 55.341 55.830 -0.489 RESID 39 (E): CB 29.050 29.050 29.239 -0.189 RESID 39 (E): H 8.286 8.286 8.479 -0.194 RESID 40 (A): N 126.206 126.206 127.109 -0.903 RESID 40 (A): CA 49.587 49.587 51.276 -1.689 RESID 40 (A): CB 16.824 16.824 19.260 -2.436 RESID 40 (A): H 8.266 8.266 8.190 0.076 RESID 42 (E): N 121.227 121.227 120.536 0.691 RESID 42 (E): C 176.857 176.857 175.922 0.935 RESID 42 (E): CA 56.322 56.322 56.494 -0.172 RESID 42 (E): CB 29.233 29.233 30.184 -0.951 RESID 42 (E): H 8.449 8.449 8.551 -0.102 RESID 43 (G): N 110.018 110.018 114.184 -4.166 RESID 43 (G): C 174.180 174.180 174.824 -0.644 RESID 43 (G): CA 44.496 44.496 45.587 -1.091 RESID 43 (G): H 8.404 8.404 8.545 -0.141 RESID 44 (T): N 113.043 113.043 116.277 -3.234 RESID 44 (T): C 174.599 174.599 174.826 -0.227 RESID 44 (T): CA 61.174 61.174 62.756 -1.582 RESID 44 (T): CB 68.766 68.766 69.042 -0.276 RESID 44 (T): H 7.960 7.960 8.550 -0.590 RESID 45 (E): N 122.967 122.967 119.847 3.120 RESID 45 (E): C 177.119 177.119 175.576 1.543 RESID 45 (E): CA 56.915 56.915 56.891 0.025 RESID 45 (E): CB 28.571 28.571 28.618 -0.047 RESID 45 (E): H 8.520 8.520 8.311 0.209 RESID 46 (S): N 115.037 115.037 118.599 -3.562 RESID 46 (S): C 176.105 176.105 175.354 0.751 RESID 46 (S): CA 58.240 58.240 59.498 -1.258 RESID 46 (S): CB 62.236 62.236 63.729 -1.493 RESID 46 (S): H 8.044 8.044 8.674 -0.630 RESID 47 (E): N 122.848 122.848 120.727 2.121 RESID 47 (E): C 177.319 177.319 176.995 0.324 RESID 47 (E): CA 56.882 56.882 57.034 -0.152 RESID 47 (E): CB 27.155 27.155 30.621 -3.466 RESID 47 (E): H 8.455 8.455 8.735 -0.280 RESID 48 (M): N 119.852 119.852 117.567 2.285 RESID 48 (M): C 176.280 176.280 175.095 1.185 RESID 48 (M): CA 55.204 55.204 55.580 -0.376 RESID 48 (M): CB 28.993 28.993 34.009 -5.016 RESID 48 (M): H 8.112 8.112 7.854 0.258 RESID 49 (E): N 121.577 121.577 120.528 1.049 RESID 49 (E): C 175.978 175.978 175.295 0.683 RESID 49 (E): CA 55.843 55.843 57.322 -1.478 RESID 49 (E): CB 28.970 28.970 28.786 0.184 RESID 49 (E): H 8.313 8.313 8.437 -0.124 RESID 50 (T): N 117.663 117.663 110.518 7.145 RESID 50 (T): CA 58.959 58.959 58.708 0.251 RESID 50 (T): CB 68.606 68.606 70.068 -1.462 RESID 50 (T): H 8.150 8.150 7.715 0.435 RESID 52 (S): N 115.578 115.578 119.562 -3.984 RESID 52 (S): C 174.200 174.200 174.034 0.166 RESID 52 (S): CA 57.818 57.818 57.691 0.127 RESID 52 (S): CB 62.613 62.613 63.686 -1.073 RESID 52 (S): H 8.273 8.273 8.112 0.161 RESID 53 (A): N 125.481 125.481 123.459 2.022 RESID 53 (A): C 177.676 177.676 177.056 0.620 RESID 53 (A): CA 51.665 51.665 53.071 -1.406 RESID 53 (A): CB 17.783 17.783 17.311 0.472 RESID 53 (A): H 8.198 8.198 8.196 0.002 RESID 54 (I): N 118.586 118.586 119.119 -0.533 RESID 54 (I): C 174.277 174.277 177.003 -2.726 RESID 54 (I): CA 61.494 61.494 61.808 -0.314 RESID 54 (I): CB 37.304 37.304 38.384 -1.080 RESID 54 (I): H 7.934 7.934 8.313 -0.379 RESID 55 (N): N 121.388 121.388 116.069 5.319 RESID 55 (N): C 175.159 175.159 174.029 1.130 RESID 55 (N): CA 52.646 52.646 52.685 -0.039 RESID 55 (N): CB 37.783 37.783 39.931 -2.147 RESID 55 (N): H 8.340 8.340 8.131 0.209 RESID 56 (G): N 108.575 108.575 108.727 -0.152 RESID 56 (G): C 173.083 173.083 173.618 -0.535 RESID 56 (G): CA 44.393 44.393 44.554 -0.161 RESID 56 (G): H 8.135 8.135 8.271 -0.136 RESID 57 (N): N 118.964 118.964 119.906 -0.942 RESID 57 (N): CA 58.115 58.115 51.896 6.219 RESID 57 (N): CB 37.828 37.828 38.964 -1.136 RESID 57 (N): H 8.023 8.023 8.166 -0.143 RESID 59 (S): N 114.720 114.720 116.304 -1.584 RESID 59 (S): C 174.182 174.182 173.084 1.098 RESID 59 (S): CA 58.217 58.217 59.534 -1.317 RESID 59 (S): CB 62.133 62.133 63.871 -1.738 RESID 59 (S): H 8.196 8.196 8.777 -0.581 RESID 60 (W): N 121.715 121.715 123.002 -1.287 RESID 60 (W): C 177.557 177.557 174.211 3.346 RESID 60 (W): CA 56.482 56.482 58.520 -2.038 RESID 60 (W): CB 28.274 28.274 28.616 -0.342 RESID 60 (W): H 7.739 7.739 8.239 -0.500 RESID 61 (H): N 126.423 126.423 120.168 6.255 RESID 61 (H): C 177.557 177.557 174.916 2.641 RESID 61 (H): CA 56.379 56.379 56.163 0.215 RESID 61 (H): CB 30.032 30.032 29.742 0.290 RESID 61 (H): H 7.861 7.861 8.380 -0.519 RESID 62 (L): N 122.945 122.945 119.015 3.930 RESID 62 (L): C 176.717 176.717 176.745 -0.028 RESID 62 (L): CA 53.982 53.982 54.221 -0.239 RESID 62 (L): CB 40.477 40.477 41.250 -0.773 RESID 62 (L): H 7.807 7.807 7.887 -0.080 RESID 63 (A): N 123.850 123.850 123.817 0.033 RESID 63 (A): C 179.954 179.954 176.512 3.442 RESID 63 (A): CA 51.448 51.448 53.054 -1.606 RESID 63 (A): CB 17.383 17.383 19.081 -1.698 RESID 63 (A): H 8.086 8.086 7.803 0.283 RESID 64 (D): N 118.641 118.641 117.787 0.854 RESID 64 (D): C 175.601 175.601 175.059 0.542 RESID 64 (D): CA 53.366 53.366 53.796 -0.430 RESID 64 (D): CB 39.941 39.941 39.900 0.041 RESID 64 (D): H 8.100 8.100 8.544 -0.444 RESID 65 (S): N 116.272 116.272 116.510 -0.238 RESID 65 (S): CA 55.443 55.443 56.420 -0.977 RESID 65 (S): CB 62.396 62.396 64.190 -1.794 RESID 65 (S): H 7.990 7.990 7.940 0.050 RESID 67 (A): N 123.345 123.345 121.996 1.349 RESID 67 (A): C 175.914 175.914 178.239 -2.325 RESID 67 (A): CA 51.528 51.528 52.236 -0.708 RESID 67 (A): CB 17.566 17.566 18.251 -0.685 RESID 67 (A): H 8.169 8.169 7.827 0.342 RESID 68 (V): N 118.753 118.753 120.397 -1.644 RESID 68 (V): CA 61.037 61.037 63.624 -2.587 RESID 68 (V): CB 31.310 31.310 31.843 -0.533 RESID 68 (V): H 7.909 7.909 8.394 -0.485 RESID 69 (N): N 121.462 121.462 116.585 4.877 RESID 69 (N): C 175.399 175.399 174.248 1.151 RESID 69 (N): CA 52.726 52.726 53.846 -1.120 RESID 69 (N): CB 37.783 37.783 38.937 -1.154 RESID 69 (N): H 8.369 8.369 8.006 0.363 RESID 70 (G): N 109.223 109.223 107.776 1.447 RESID 70 (G): C 177.057 177.057 173.030 4.027 RESID 70 (G): CA 44.553 44.553 45.320 -0.767 RESID 70 (G): H 8.248 8.248 8.847 -0.599 RESID 71 (A): N 123.297 123.297 125.609 -2.312 RESID 71 (A): C 175.459 175.459 177.211 -1.752 RESID 71 (A): CA 51.767 51.767 51.787 -0.020 RESID 71 (A): CB 17.543 17.543 21.280 -3.737 RESID 71 (A): H 8.065 8.065 8.958 -0.893 RESID 72 (T): N 112.143 112.143 111.891 0.252 RESID 72 (T): C 174.999 174.999 173.342 1.657 RESID 72 (T): CA 61.094 61.094 61.424 -0.330 RESID 72 (T): CB 68.766 68.766 70.386 -1.620 RESID 72 (T): H 8.024 8.024 8.208 -0.184 RESID 73 (G): N 110.366 110.366 108.749 1.617 RESID 73 (G): C 177.297 177.297 175.606 1.691 RESID 73 (G): CA 44.473 44.473 44.999 -0.526 RESID 73 (G): H 8.227 8.227 8.626 -0.399 RESID 74 (H): N 117.513 117.513 120.775 -3.262 RESID 74 (H): C 177.414 177.414 177.360 0.054 RESID 74 (H): CA 58.006 58.006 57.620 0.386 RESID 74 (H): CB 27.155 27.155 29.313 -2.158 RESID 74 (H): H 7.853 7.853 9.077 -1.224 RESID 75 (S): N 116.418 116.418 115.265 1.153 RESID 75 (S): C 175.832 175.832 176.184 -0.352 RESID 75 (S): CA 60.514 60.514 59.802 0.712 RESID 75 (S): CB 62.156 62.156 62.774 -0.618 RESID 75 (S): H 8.169 8.169 7.794 0.375 RESID 76 (S): N 117.428 117.428 116.917 0.511 RESID 76 (S): C 176.360 176.360 174.577 1.783 RESID 76 (S): CA 60.398 60.398 60.190 0.208 RESID 76 (S): CB 61.676 61.676 63.523 -1.847 RESID 76 (S): H 8.253 8.253 7.603 0.650 RESID 77 (S): N 116.656 116.656 114.866 1.790 RESID 77 (S): C 174.420 174.420 174.615 -0.195 RESID 77 (S): CA 58.160 58.160 58.398 -0.238 RESID 77 (S): CB 62.156 62.156 62.343 -0.187 RESID 77 (S): H 8.240 8.240 7.717 0.523 RESID 78 (L): N 123.323 123.323 117.125 6.198 RESID 78 (L): C 176.960 176.960 176.385 0.575 RESID 78 (L): CA 54.484 54.484 55.777 -1.293 RESID 78 (L): CB 40.877 40.877 42.540 -1.663 RESID 78 (L): H 8.125 8.125 7.878 0.247 RESID 79 (D): N 120.229 120.229 118.877 1.352 RESID 79 (D): C 175.698 175.698 174.669 1.029 RESID 79 (D): CA 53.685 53.685 53.393 0.292 RESID 79 (D): CB 40.260 40.260 44.796 -4.536 RESID 79 (D): H 8.080 8.080 8.448 -0.368 RESID 80 (A): N 124.162 124.162 123.166 0.996 RESID 80 (A): C 174.240 174.240 176.444 -2.204 RESID 80 (A): CA 51.745 51.745 51.840 -0.095 RESID 80 (A): CB 17.783 17.783 20.161 -2.378 RESID 80 (A): H 8.021 8.021 8.497 -0.476 RESID 81 (R): N 119.064 119.064 124.990 -5.926 RESID 81 (R): C 175.961 175.961 174.754 1.207 RESID 81 (R): CA 60.398 60.398 55.664 4.734 RESID 81 (R): CB 31.390 31.390 31.445 -0.055 RESID 81 (R): H 7.988 7.988 8.209 -0.221 RESID 82 (E): N 121.381 121.381 119.263 2.118 RESID 82 (E): C 175.858 175.858 175.220 0.638 RESID 82 (E): CA 55.843 55.843 57.042 -1.199 RESID 82 (E): CB 28.993 28.993 28.459 0.534 RESID 82 (E): H 8.269 8.269 8.592 -0.323 RESID 83 (V): N 122.576 122.576 117.402 5.174 RESID 83 (V): C 176.340 176.340 175.885 0.455 RESID 83 (V): CA 61.197 61.197 61.871 -0.674 RESID 83 (V): CB 29.392 29.392 33.675 -4.283 RESID 83 (V): H 8.664 8.664 8.142 0.522 RESID 84 (I): N 125.510 125.510 118.877 6.633 RESID 84 (I): CA 57.738 57.738 61.061 -3.323 RESID 84 (I): CB 37.121 37.121 36.502 0.619 RESID 84 (I): H 8.282 8.282 8.240 0.042 RESID 86 (M): N 121.740 121.740 116.395 5.345 RESID 86 (M): C 174.882 174.882 174.752 0.130 RESID 86 (M): CA 55.580 55.580 55.711 -0.131 RESID 86 (M): CB 28.890 28.890 32.425 -3.535 RESID 86 (M): H 8.264 8.264 8.527 -0.263 RESID 87 (A): N 124.732 124.732 126.300 -1.568 RESID 87 (A): C 175.941 175.941 175.636 0.305 RESID 87 (A): CA 49.850 49.850 52.983 -3.133 RESID 87 (A): CB 17.566 17.566 20.027 -2.461 RESID 87 (A): H 8.079 8.079 8.143 -0.064 RESID 88 (A): N 121.664 121.664 118.938 2.726 RESID 88 (A): C 177.523 177.523 176.066 1.457 RESID 88 (A): CA 56.151 56.151 52.561 3.590 RESID 88 (A): CB 17.463 17.463 19.442 -1.979 RESID 88 (A): H 7.951 7.951 8.037 -0.086 RESID 89 (V): N 119.415 119.415 118.743 0.672 RESID 89 (V): C 176.857 176.857 175.750 1.107 RESID 89 (V): CA 61.836 61.836 63.569 -1.732 RESID 89 (V): CB 31.071 31.071 31.600 -0.529 RESID 89 (V): H 8.161 8.161 8.296 -0.135 RESID 90 (K): N 121.221 121.221 118.469 2.752 RESID 90 (K): C 175.559 175.559 177.375 -1.816 RESID 90 (K): CA 56.083 56.083 57.637 -1.554 RESID 90 (K): CB 28.913 28.913 32.880 -3.966 RESID 90 (K): H 8.529 8.529 7.855 0.674 RESID 91 (Q): N 115.879 115.879 120.417 -4.538 RESID 91 (Q): C 176.950 176.950 177.695 -0.745 RESID 91 (Q): CA 57.921 57.921 58.721 -0.800 RESID 91 (Q): CB 27.235 27.235 28.967 -1.732 RESID 91 (Q): H 7.973 7.973 7.590 0.383 RESID 92 (A): N 119.538 119.538 122.326 -2.788 RESID 92 (A): C 179.537 179.537 179.045 0.492 RESID 92 (A): CA 54.245 54.245 55.242 -0.998 RESID 92 (A): CB 16.767 16.767 18.293 -1.526 RESID 92 (A): H 7.661 7.661 7.662 -0.001 RESID 93 (L): N 120.236 120.236 117.097 3.139 RESID 93 (L): C 179.075 179.075 178.647 0.428 RESID 93 (L): CA 57.787 57.787 56.693 1.094 RESID 93 (L): CB 40.557 40.557 39.908 0.649 RESID 93 (L): H 8.544 8.544 8.195 0.349 RESID 94 (R): N 118.361 118.361 120.158 -1.797 RESID 94 (R): C 178.396 178.396 178.424 -0.028 RESID 94 (R): CA 59.736 59.736 59.661 0.075 RESID 94 (R): CB 28.091 28.091 29.982 -1.891 RESID 94 (R): H 8.057 8.057 7.450 0.607 RESID 95 (E): N 115.851 115.851 119.559 -3.708 RESID 95 (E): C 179.794 179.794 178.556 1.238 RESID 95 (E): CA 58.217 58.217 59.557 -1.340 RESID 95 (E): CB 28.091 28.091 29.868 -1.777 RESID 95 (E): H 7.737 7.737 7.883 -0.146 RESID 96 (A): N 122.958 122.958 121.053 1.905 RESID 96 (A): C 181.313 181.313 179.999 1.314 RESID 96 (A): CA 54.302 54.302 54.921 -0.619 RESID 96 (A): CB 17.703 17.703 18.638 -0.935 RESID 96 (A): H 8.824 8.824 7.981 0.843 RESID 97 (G): N 108.363 108.363 107.080 1.283 RESID 97 (G): C 178.177 178.177 176.121 2.056 RESID 97 (G): CA 45.991 45.991 47.370 -1.379 RESID 97 (G): H 9.088 9.088 8.614 0.474 RESID 98 (D): N 122.197 122.197 122.806 -0.609 RESID 98 (D): C 178.715 178.715 178.459 0.256 RESID 98 (D): CA 57.019 57.019 57.307 -0.288 RESID 98 (D): CB 38.479 38.479 40.480 -2.001 RESID 98 (D): H 8.102 8.102 8.149 -0.047 RESID 99 (E): N 120.103 120.103 120.339 -0.236 RESID 99 (E): C 179.513 179.513 179.115 0.398 RESID 99 (E): CA 53.752 53.752 59.623 -5.871 RESID 99 (E): CB 28.491 28.491 29.937 -1.446 RESID 99 (E): H 8.115 8.115 7.822 0.293 RESID 100 (F): N 120.218 120.218 118.415 1.803 RESID 100 (F): C 178.618 178.618 177.629 0.989 RESID 100 (F): CA 57.460 57.460 61.581 -4.121 RESID 100 (F): CB 40.336 40.336 39.461 0.875 RESID 100 (F): H 8.535 8.535 7.970 0.565 RESID 101 (E): N 117.531 117.531 121.498 -3.967 RESID 101 (E): C 177.339 177.339 178.216 -0.877 RESID 101 (E): CA 57.601 57.601 59.742 -2.141 RESID 101 (E): CB 28.593 28.593 29.726 -1.133 RESID 101 (E): H 8.032 8.032 8.479 -0.447 RESID 102 (L): N 116.641 116.641 117.990 -1.349 RESID 102 (L): CA 56.588 56.588 57.141 -0.553 RESID 102 (L): CB 40.773 40.773 42.177 -1.404 RESID 102 (L): H 7.369 7.369 7.758 -0.389 RESID 103 (R): N 115.854 115.854 119.536 -3.682 RESID 103 (R): C 177.605 177.605 178.332 -0.727 RESID 103 (R): CA 58.987 58.987 58.332 0.655 RESID 103 (R): CB 31.150 31.150 30.097 1.053 RESID 103 (R): H 7.472 7.472 7.720 -0.248 RESID 104 (Y): N 119.078 119.078 121.215 -2.137 RESID 104 (Y): C 174.962 174.962 176.806 -1.844 RESID 104 (Y): CA 60.841 60.841 60.838 0.003 RESID 104 (Y): CB 36.628 36.628 38.342 -1.714 RESID 104 (Y): H 7.904 7.904 8.652 -0.748 RESID 105 (R): N 119.378 119.378 118.064 1.314 RESID 105 (R): C 178.395 178.395 177.766 0.629 RESID 105 (R): CA 57.921 57.921 58.291 -0.369 RESID 105 (R): CB 27.794 27.794 29.719 -1.925 RESID 105 (R): H 7.195 7.195 7.678 -0.483 RESID 106 (R): N 118.875 118.875 118.558 0.317 RESID 106 (R): C 177.257 177.257 176.913 0.344 RESID 106 (R): CA 56.915 56.915 57.938 -1.024 RESID 106 (R): CB 27.554 27.554 30.351 -2.797 RESID 106 (R): H 8.452 8.452 7.863 0.589 RESID 107 (A): N 121.864 121.864 120.838 1.026 RESID 107 (A): C 175.701 175.701 177.089 -1.388 RESID 107 (A): CA 54.644 54.644 53.379 1.266 RESID 107 (A): CB 17.063 17.063 16.805 0.258 RESID 107 (A): H 7.839 7.839 7.994 -0.155 RESID 108 (F): N 121.984 121.984 113.039 8.945 RESID 108 (F): C 174.982 174.982 174.672 0.310 RESID 108 (F): CA 57.042 57.042 55.462 1.579 RESID 108 (F): CB 39.838 39.838 38.899 0.939 RESID 108 (F): H 8.392 8.392 8.095 0.297 RESID 109 (S): N 114.585 114.585 118.502 -3.917 RESID 109 (S): C 175.421 175.421 175.324 0.097 RESID 109 (S): CA 55.044 55.044 57.982 -2.938 RESID 109 (S): CB 63.241 63.241 63.784 -0.543 RESID 109 (S): H 7.810 7.810 7.472 0.338 RESID 110 (D): N 119.725 119.725 121.172 -1.447 RESID 110 (D): C 178.196 178.196 178.048 0.148 RESID 110 (D): CA 55.980 55.980 55.784 0.196 RESID 110 (D): CB 37.840 37.840 40.380 -2.540 RESID 110 (D): H 8.380 8.380 8.514 -0.134 RESID 111 (L): N 120.827 120.827 121.421 -0.594 RESID 111 (L): C 178.804 178.804 177.818 0.986 RESID 111 (L): CA 57.099 57.099 57.423 -0.324 RESID 111 (L): CB 40.797 40.797 41.639 -0.842 RESID 111 (L): H 7.783 7.783 7.760 0.023 RESID 112 (T): N 109.101 109.101 114.557 -5.456 RESID 112 (T): C 177.157 177.157 176.291 0.866 RESID 112 (T): CA 64.690 64.690 67.189 -2.499 RESID 112 (T): CB 67.407 67.407 68.529 -1.122 RESID 112 (T): H 8.331 8.331 7.818 0.513 RESID 113 (S): N 115.811 115.811 115.546 0.265 RESID 113 (S): C 175.319 175.319 175.884 -0.565 RESID 113 (S): CA 59.736 59.736 61.024 -1.288 RESID 113 (S): CB 62.213 62.213 63.168 -0.955 RESID 113 (S): H 7.645 7.645 7.906 -0.261 RESID 114 (Q): N 118.421 118.421 121.247 -2.826 RESID 114 (Q): C 175.978 175.978 177.716 -1.738 RESID 114 (Q): CA 56.459 56.459 57.933 -1.474 RESID 114 (Q): CB 28.011 28.011 29.724 -1.713 RESID 114 (Q): H 7.614 7.614 7.541 0.073 RESID 115 (L): N 118.236 118.236 117.547 0.689 RESID 115 (L): C 176.198 176.198 178.426 -2.228 RESID 115 (L): CA 54.804 54.804 56.842 -2.038 RESID 115 (L): CB 42.555 42.555 42.638 -0.083 RESID 115 (L): H 7.383 7.383 8.200 -0.817 RESID 116 (H): N 119.694 119.694 114.111 5.583 RESID 116 (H): C 174.122 174.122 176.557 -2.435 RESID 116 (H): CA 56.379 56.379 58.612 -2.233 RESID 116 (H): CB 28.251 28.251 29.612 -1.361 RESID 116 (H): H 8.158 8.158 7.963 0.195 RESID 117 (I): N 122.347 122.347 114.593 7.754 RESID 117 (I): C 176.377 176.377 175.588 0.789 RESID 117 (I): CA 60.717 60.717 63.730 -3.013 RESID 117 (I): CB 37.224 37.224 36.725 0.499 RESID 117 (I): H 8.658 8.658 8.562 0.096 RESID 118 (T): N 115.798 115.798 111.583 4.215 RESID 118 (T): CA 57.921 57.921 62.787 -4.866 RESID 118 (T): CB 63.434 63.434 68.465 -5.031 RESID 118 (T): H 8.227 8.227 8.245 -0.018 RESID 120 (G): N 109.574 109.574 109.133 0.441 RESID 120 (G): C 180.495 180.495 174.119 6.376 RESID 120 (G): CA 44.393 44.393 44.234 0.159 RESID 120 (G): H 8.429 8.429 7.879 0.550 RESID 121 (T): N 113.419 113.419 116.613 -3.194 RESID 121 (T): C 178.096 178.096 175.707 2.389 RESID 121 (T): CA 62.041 62.041 64.755 -2.714 RESID 121 (T): CB 63.994 63.994 69.031 -5.037 RESID 121 (T): H 7.774 7.774 7.624 0.150 RESID 122 (A): N 121.876 121.876 123.161 -1.285 RESID 122 (A): C 177.397 177.397 178.887 -1.490 RESID 122 (A): CA 52.624 52.624 53.358 -0.735 RESID 122 (A): CB 18.525 18.525 19.305 -0.780 RESID 122 (A): H 7.944 7.944 7.627 0.317 RESID 123 (Y): N 120.931 120.931 117.172 3.759 RESID 123 (Y): C 176.060 176.060 177.243 -1.183 RESID 123 (Y): CA 60.055 60.055 60.373 -0.318 RESID 123 (Y): CB 36.482 36.482 37.115 -0.633 RESID 123 (Y): H 8.748 8.748 8.989 -0.241 RESID 124 (Q): N 115.002 115.002 118.569 -3.567 RESID 124 (Q): C 178.098 178.098 178.511 -0.413 RESID 124 (Q): CA 58.640 58.640 58.987 -0.347 RESID 124 (Q): CB 26.516 26.516 27.361 -0.845 RESID 124 (Q): H 8.454 8.454 7.950 0.504 RESID 125 (S): N 114.135 114.135 114.684 -0.549 RESID 125 (S): C 179.557 179.557 176.095 3.462 RESID 125 (S): CA 61.357 61.357 60.752 0.605 RESID 125 (S): CB 61.357 61.357 63.190 -1.833 RESID 125 (S): H 7.283 7.283 7.748 -0.465 RESID 126 (F): N 113.327 113.327 122.291 -8.964 RESID 126 (F): C 174.879 174.879 176.742 -1.863 RESID 126 (F): CA 61.117 61.117 60.322 0.795 RESID 126 (F): CB 37.703 37.703 38.172 -0.469 RESID 126 (F): H 6.606 6.606 7.601 -0.995 RESID 127 (E): N 119.398 119.398 118.303 1.095 RESID 127 (E): C 176.857 176.857 178.768 -1.911 RESID 127 (E): CA 58.058 58.058 59.608 -1.550 RESID 127 (E): CB 28.890 28.890 28.825 0.065 RESID 127 (E): H 8.546 8.546 8.378 0.168 RESID 128 (Q): N 114.754 114.754 119.340 -4.586 RESID 128 (Q): C 178.356 178.356 178.468 -0.112 RESID 128 (Q): CA 58.080 58.080 58.556 -0.475 RESID 128 (Q): CB 26.995 26.995 28.671 -1.676 RESID 128 (Q): H 7.525 7.525 7.392 0.133 RESID 129 (V): N 118.194 118.194 120.746 -2.552 RESID 129 (V): C 177.756 177.756 178.216 -0.460 RESID 129 (V): CA 65.090 65.090 66.046 -0.956 RESID 129 (V): CB 30.249 30.249 31.841 -1.592 RESID 129 (V): H 7.036 7.036 7.609 -0.573 RESID 130 (V): N 119.459 119.459 120.107 -0.648 RESID 130 (V): C 177.714 177.714 177.480 0.234 RESID 130 (V): CA 65.409 65.409 66.319 -0.910 RESID 130 (V): CB 29.472 29.472 30.944 -1.472 RESID 130 (V): H 7.831 7.831 8.096 -0.265 RESID 131 (N): N 117.212 117.212 118.089 -0.877 RESID 131 (N): C 178.775 178.775 177.773 1.002 RESID 131 (N): CA 54.644 54.644 56.093 -1.448 RESID 131 (N): CB 36.265 36.265 37.883 -1.618 RESID 131 (N): H 8.374 8.374 8.238 0.136 RESID 132 (E): N 118.393 118.393 119.304 -0.911 RESID 132 (E): C 179.097 179.097 178.560 0.537 RESID 132 (E): CA 57.978 57.978 58.875 -0.897 RESID 132 (E): CB 27.372 27.372 29.767 -2.395 RESID 132 (E): H 7.226 7.226 7.720 -0.494 RESID 133 (L): N 120.835 120.835 120.082 0.753 RESID 133 (L): C 178.016 178.016 177.407 0.609 RESID 133 (L): CA 56.802 56.802 56.687 0.115 RESID 133 (L): CB 39.781 39.781 41.858 -2.077 RESID 133 (L): H 7.467 7.467 7.490 -0.023 RESID 134 (F): N 112.847 112.847 116.722 -3.875 RESID 134 (F): C 176.258 176.258 176.649 -0.391 RESID 134 (F): CA 56.539 56.539 57.119 -0.580 RESID 134 (F): CB 37.863 37.863 39.533 -1.671 RESID 134 (F): H 6.926 6.926 8.500 -1.574 RESID 135 (R): N 123.664 123.664 120.045 3.619 RESID 135 (R): C 176.957 176.957 176.742 0.215 RESID 135 (R): CA 58.937 58.937 58.503 0.434 RESID 135 (R): CB 28.011 28.011 29.867 -1.856 RESID 135 (R): H 7.144 7.144 7.586 -0.442 RESID 136 (D): N 116.448 116.448 114.599 1.849 RESID 136 (D): C 175.339 175.339 176.330 -0.991 RESID 136 (D): CA 53.343 53.343 53.548 -0.205 RESID 136 (D): CB 39.598 39.598 42.113 -2.515 RESID 136 (D): H 8.607 8.607 7.992 0.615 RESID 137 (G): N 108.506 108.506 108.887 -0.381 RESID 137 (G): C 172.324 172.324 173.886 -1.562 RESID 137 (G): CA 42.795 42.795 45.808 -3.013 RESID 137 (G): H 7.468 7.468 7.365 0.103 RESID 138 (V): N 120.519 120.519 123.316 -2.797 RESID 138 (V): C 174.160 174.160 173.922 0.238 RESID 138 (V): CA 61.893 61.893 61.637 0.256 RESID 138 (V): CB 30.808 30.808 31.345 -0.537 RESID 138 (V): H 8.181 8.181 7.613 0.568 RESID 139 (N): N 115.573 115.573 123.017 -7.444 RESID 139 (N): C 174.959 174.959 176.080 -1.121 RESID 139 (N): CA 51.025 51.025 51.673 -0.648 RESID 139 (N): CB 38.639 38.639 39.392 -0.753 RESID 139 (N): H 6.261 6.261 8.373 -2.112 RESID 140 (W): N 118.231 118.231 127.332 -9.101 RESID 140 (W): C 177.976 177.976 178.364 -0.388 RESID 140 (W): CA 60.135 60.135 59.069 1.066 RESID 140 (W): CB 29.609 29.609 28.712 0.897 RESID 140 (W): H 8.413 8.413 8.620 -0.207 RESID 141 (G): N 106.238 106.238 106.317 -0.079 RESID 141 (G): C 177.297 177.297 176.008 1.289 RESID 141 (G): CA 46.471 46.471 46.401 0.070 RESID 141 (G): H 8.494 8.494 8.489 0.005 RESID 142 (R): N 121.156 121.156 122.821 -1.665 RESID 142 (R): C 177.457 177.457 178.348 -0.891 RESID 142 (R): CA 57.498 57.498 57.369 0.129 RESID 142 (R): CB 29.609 29.609 29.983 -0.374 RESID 142 (R): H 8.104 8.104 7.812 0.292 RESID 143 (I): N 120.888 120.888 120.441 0.447 RESID 143 (I): C 177.756 177.756 177.973 -0.217 RESID 143 (I): CA 65.889 65.889 65.167 0.722 RESID 143 (I): CB 35.603 35.603 37.001 -1.398 RESID 143 (I): H 7.696 7.696 8.690 -0.994 RESID 144 (V): N 120.958 120.958 119.494 1.464 RESID 144 (V): C 177.557 177.557 178.293 -0.736 RESID 144 (V): CA 67.088 67.088 66.528 0.560 RESID 144 (V): CB 30.089 30.089 30.996 -0.907 RESID 144 (V): H 8.229 8.229 7.617 0.612 RESID 145 (A): N 121.229 121.229 122.964 -1.735 RESID 145 (A): C 177.999 177.999 179.324 -1.325 RESID 145 (A): CA 54.062 54.062 54.780 -0.718 RESID 145 (A): CB 16.983 16.983 18.049 -1.066 RESID 145 (A): H 7.579 7.579 7.566 0.013 RESID 146 (F): N 119.338 119.338 119.945 -0.607 RESID 146 (F): C 179.432 179.432 176.848 2.584 RESID 146 (F): CA 61.169 61.169 61.786 -0.617 RESID 146 (F): CB 37.863 37.863 39.074 -1.211 RESID 146 (F): H 7.985 7.985 8.623 -0.638 RESID 147 (F): N 119.900 119.900 117.086 2.814 RESID 147 (F): C 177.399 177.399 177.658 -0.259 RESID 147 (F): CA 59.119 59.119 62.348 -3.229 RESID 147 (F): CB 39.438 39.438 38.768 0.670 RESID 147 (F): H 7.824 7.824 8.129 -0.305 RESID 148 (S): N 114.725 114.725 114.879 -0.154 RESID 148 (S): C 177.357 177.357 176.049 1.308 RESID 148 (S): CA 63.115 63.115 61.233 1.882 RESID 148 (S): CB 61.893 61.893 62.485 -0.592 RESID 148 (S): H 8.423 8.423 7.966 0.457 RESID 149 (F): N 124.361 124.361 121.822 2.539 RESID 149 (F): C 176.338 176.338 176.999 -0.661 RESID 149 (F): CA 59.336 59.336 59.821 -0.485 RESID 149 (F): CB 37.281 37.281 38.932 -1.651 RESID 149 (F): H 9.097 9.097 8.607 0.490 RESID 150 (G): N 105.935 105.935 104.484 1.451 RESID 150 (G): C 176.398 176.398 174.166 2.232 RESID 150 (G): CA 47.030 47.030 44.506 2.524 RESID 150 (G): H 7.937 7.937 8.134 -0.197 RESID 151 (G): N 107.449 107.449 107.786 -0.337 RESID 151 (G): C 174.300 174.300 175.360 -1.060 RESID 151 (G): CA 46.950 46.950 45.220 1.730 RESID 151 (G): H 8.803 8.803 7.483 1.320 RESID 152 (A): N 124.384 124.384 125.722 -1.338 RESID 152 (A): C 177.636 177.636 178.996 -1.360 RESID 152 (A): CA 54.142 54.142 54.596 -0.454 RESID 152 (A): CB 17.063 17.063 18.738 -1.675 RESID 152 (A): H 8.232 8.232 7.827 0.405 RESID 153 (L): N 118.871 118.871 115.893 2.978 RESID 153 (L): C 179.937 179.937 178.029 1.908 RESID 153 (L): CA 56.588 56.588 57.786 -1.198 RESID 153 (L): CB 40.660 40.660 41.309 -0.650 RESID 153 (L): H 8.159 8.159 7.813 0.346 RESID 154 (C): N 118.554 118.554 117.141 1.413 RESID 154 (C): C 177.332 177.332 176.322 1.010 RESID 154 (C): CA 60.296 60.296 62.004 -1.708 RESID 154 (C): CB 25.237 25.237 27.034 -1.797 RESID 154 (C): H 8.049 8.049 7.705 0.344 RESID 155 (V): N 118.474 118.474 119.364 -0.890 RESID 155 (V): C 175.723 175.723 177.515 -1.792 RESID 155 (V): CA 66.129 66.129 65.494 0.635 RESID 155 (V): CB 30.728 30.728 30.841 -0.113 RESID 155 (V): H 8.016 8.016 7.331 0.685 RESID 156 (E): N 119.114 119.114 119.050 0.064 RESID 156 (E): C 178.036 178.036 179.256 -1.220 RESID 156 (E): CA 61.278 61.278 58.600 2.678 RESID 156 (E): CB 27.452 27.452 30.505 -3.053 RESID 156 (E): H 8.025 8.025 7.934 0.091 RESID 157 (S): N 113.391 113.391 117.107 -3.716 RESID 157 (S): C 175.299 175.299 176.544 -1.245 RESID 157 (S): CA 62.373 62.373 61.560 0.813 RESID 157 (S): CB 60.854 60.854 63.032 -2.178 RESID 157 (S): H 7.629 7.629 8.384 -0.755 RESID 158 (V): N 120.493 120.493 120.345 0.148 RESID 158 (V): C 173.977 173.977 177.310 -3.333 RESID 158 (V): CA 65.729 65.729 65.398 0.330 RESID 158 (V): CB 29.609 29.609 31.418 -1.809 RESID 158 (V): H 7.374 7.374 7.937 -0.563 RESID 159 (D): N 123.215 123.215 118.263 4.952 RESID 159 (D): C 177.696 177.696 176.784 0.912 RESID 159 (D): CA 56.619 56.619 56.077 0.542 RESID 159 (D): CB 39.918 39.918 41.312 -1.394 RESID 159 (D): H 8.309 8.309 7.931 0.378 RESID 160 (K): N 115.648 115.648 118.067 -2.419 RESID 160 (K): C 174.839 174.839 177.064 -2.225 RESID 160 (K): CA 55.101 55.101 57.021 -1.920 RESID 160 (K): CB 30.488 30.488 34.087 -3.599 RESID 160 (K): H 7.541 7.541 7.704 -0.163 RESID 161 (E): N 113.911 113.911 119.131 -5.220 RESID 161 (E): C 175.781 175.781 175.193 0.588 RESID 161 (E): CA 56.779 56.779 56.527 0.252 RESID 161 (E): CB 25.054 25.054 32.191 -7.137 RESID 161 (E): H 7.842 7.842 8.127 -0.285 RESID 162 (M): N 118.882 118.882 114.328 4.554 RESID 162 (M): C 176.597 176.597 174.625 1.972 RESID 162 (M): CA 52.646 52.646 55.453 -2.807 RESID 162 (M): CB 30.488 30.488 31.706 -1.218 RESID 162 (M): H 8.420 8.420 8.273 0.147 RESID 163 (Q): N 119.366 119.366 113.840 5.526 RESID 163 (Q): C 177.397 177.397 176.080 1.317 RESID 163 (Q): CA 59.176 59.176 57.076 2.100 RESID 163 (Q): CB 26.093 26.093 26.782 -0.689 RESID 163 (Q): H 8.615 8.615 8.241 0.374 RESID 164 (V): N 116.957 116.957 118.881 -1.924 RESID 164 (V): C 175.459 175.459 176.667 -1.208 RESID 164 (V): CA 62.852 62.852 65.195 -2.343 RESID 164 (V): CB 30.089 30.089 31.895 -1.806 RESID 164 (V): H 7.938 7.938 8.327 -0.389 RESID 165 (L): N 117.124 117.124 117.485 -0.361 RESID 165 (L): C 177.714 177.714 178.435 -0.721 RESID 165 (L): CA 55.683 55.683 56.215 -0.532 RESID 165 (L): CB 39.678 39.678 42.060 -2.382 RESID 165 (L): H 7.741 7.741 7.742 -0.001 RESID 166 (V): N 119.434 119.434 120.856 -1.422 RESID 166 (V): C 176.817 176.817 177.882 -1.065 RESID 166 (V): CA 66.848 66.848 66.668 0.180 RESID 166 (V): CB 29.370 29.370 31.379 -2.009 RESID 166 (V): H 7.342 7.342 7.925 -0.583 RESID 167 (S): N 110.775 110.775 114.623 -3.848 RESID 167 (S): C 176.737 176.737 176.760 -0.023 RESID 167 (S): CA 60.215 60.215 61.120 -0.905 RESID 167 (S): CB 61.654 61.654 62.762 -1.108 RESID 167 (S): H 8.099 8.099 8.010 0.089 RESID 168 (R): N 122.916 122.916 122.204 0.712 RESID 168 (R): C 175.439 175.439 178.661 -3.222 RESID 168 (R): CA 60.615 60.615 58.490 2.125 RESID 168 (R): CB 28.011 28.011 29.971 -1.960 RESID 168 (R): H 6.596 6.596 7.514 -0.918 RESID 169 (I): N 118.335 118.335 120.461 -2.126 RESID 169 (I): C 177.779 177.779 177.897 -0.118 RESID 169 (I): CA 64.131 64.131 65.927 -1.796 RESID 169 (I): CB 36.961 36.961 37.750 -0.789 RESID 169 (I): H 7.928 7.928 8.539 -0.611 RESID 170 (A): N 119.271 119.271 121.889 -2.618 RESID 170 (A): C 179.195 179.195 179.284 -0.089 RESID 170 (A): CA 53.902 53.902 55.166 -1.264 RESID 170 (A): CB 16.824 16.824 18.142 -1.317 RESID 170 (A): H 7.672 7.672 8.201 -0.529 RESID 171 (A): N 120.393 120.393 121.184 -0.791 RESID 171 (A): C 180.833 180.833 179.212 1.621 RESID 171 (A): CA 54.142 54.142 54.559 -0.417 RESID 171 (A): CB 16.504 16.504 18.229 -1.725 RESID 171 (A): H 7.258 7.258 7.606 -0.348 RESID 172 (W): N 121.501 121.501 120.596 0.905 RESID 172 (W): C 179.350 179.350 178.713 0.637 RESID 172 (W): CA 57.019 57.019 60.062 -3.043 RESID 172 (W): CB 27.292 27.292 29.820 -2.528 RESID 172 (W): H 8.936 8.936 8.217 0.719 RESID 173 (M): N 117.211 117.211 116.620 0.591 RESID 173 (M): C 176.158 176.158 178.157 -1.999 RESID 173 (M): CA 60.238 60.238 59.285 0.952 RESID 173 (M): CB 28.833 28.833 32.280 -3.447 RESID 173 (M): H 8.885 8.885 9.250 -0.365 RESID 174 (A): N 120.901 120.901 123.526 -2.625 RESID 174 (A): C 178.875 178.875 179.615 -0.740 RESID 174 (A): CA 54.861 54.861 55.401 -0.540 RESID 174 (A): CB 16.687 16.687 18.327 -1.640 RESID 174 (A): H 8.206 8.206 8.443 -0.237 RESID 175 (T): N 116.591 116.591 116.613 -0.022 RESID 175 (T): C 174.782 174.782 176.421 -1.639 RESID 175 (T): CA 66.209 66.209 67.407 -1.198 RESID 175 (T): CB 68.046 68.046 68.974 -0.928 RESID 175 (T): H 8.530 8.530 8.058 0.472 RESID 176 (Y): N 123.375 123.375 122.817 0.558 RESID 176 (Y): C 179.255 179.255 177.350 1.905 RESID 176 (Y): CA 62.373 62.373 62.071 0.303 RESID 176 (Y): CB 37.863 37.863 38.812 -0.949 RESID 176 (Y): H 8.822 8.822 8.421 0.401 RESID 177 (L): N 119.511 119.511 120.254 -0.743 RESID 177 (L): C 177.979 177.979 178.327 -0.348 RESID 177 (L): CA 58.457 58.457 58.816 -0.359 RESID 177 (L): CB 41.276 41.276 42.142 -0.866 RESID 177 (L): H 8.759 8.759 8.734 0.025 RESID 178 (N): N 117.233 117.233 114.850 2.383 RESID 178 (N): C 176.021 176.021 177.386 -1.365 RESID 178 (N): CA 55.843 55.843 55.150 0.693 RESID 178 (N): CB 38.103 38.103 38.332 -0.229 RESID 178 (N): H 8.333 8.333 7.757 0.576 RESID 179 (D): N 115.264 115.264 119.792 -4.528 RESID 179 (D): C 177.557 177.557 177.174 0.383 RESID 179 (D): CA 55.900 55.900 56.816 -0.916 RESID 179 (D): CB 39.279 39.279 41.060 -1.781 RESID 179 (D): H 8.451 8.451 7.962 0.489 RESID 180 (H): N 111.728 111.728 112.558 -0.830 RESID 180 (H): C 175.479 175.479 174.457 1.022 RESID 180 (H): CA 55.421 55.421 55.729 -0.308 RESID 180 (H): CB 29.609 29.609 31.646 -2.037 RESID 180 (H): H 8.073 8.073 7.409 0.664 RESID 181 (L): N 116.833 116.833 121.349 -4.516 RESID 181 (L): C 176.160 176.160 177.850 -1.690 RESID 181 (L): CA 55.021 55.021 56.411 -1.390 RESID 181 (L): CB 41.756 41.756 42.152 -0.396 RESID 181 (L): H 7.183 7.183 7.707 -0.524 RESID 182 (E): N 121.364 121.364 122.145 -0.781 RESID 182 (E): CA 61.014 61.014 61.656 -0.642 RESID 182 (E): CB 25.956 25.956 28.193 -2.237 RESID 182 (E): H 8.596 8.596 8.288 0.308 RESID 184 (W): N 117.804 117.804 119.790 -1.986 RESID 184 (W): C 179.217 179.217 178.760 0.457 RESID 184 (W): CA 65.672 65.672 60.674 4.998 RESID 184 (W): CB 29.073 29.073 29.764 -0.691 RESID 184 (W): H 7.070 7.070 7.684 -0.614 RESID 185 (I): N 121.825 121.825 118.616 3.209 RESID 185 (I): C 178.655 178.655 178.244 0.411 RESID 185 (I): CA 65.272 65.272 65.135 0.137 RESID 185 (I): CB 35.945 35.945 37.765 -1.820 RESID 185 (I): H 8.396 8.396 8.537 -0.141 RESID 186 (Q): N 116.489 116.489 118.984 -2.495 RESID 186 (Q): C 179.035 179.035 178.860 0.175 RESID 186 (Q): CA 57.818 57.818 58.845 -1.027 RESID 186 (Q): CB 26.813 26.813 28.061 -1.248 RESID 186 (Q): H 8.374 8.374 8.220 0.154 RESID 187 (E): N 118.764 118.764 119.771 -1.007 RESID 187 (E): C 176.458 176.458 178.367 -1.909 RESID 187 (E): CA 57.019 57.019 58.347 -1.328 RESID 187 (E): CB 28.411 28.411 29.515 -1.104 RESID 187 (E): H 7.515 7.515 8.136 -0.621 RESID 188 (N): N 116.561 116.561 114.810 1.751 RESID 188 (N): C 173.620 173.620 176.230 -2.610 RESID 188 (N): CA 52.863 52.863 54.989 -2.126 RESID 188 (N): CB 36.721 36.721 39.191 -2.470 RESID 188 (N): H 7.092 7.092 7.730 -0.638 RESID 189 (G): N 104.897 104.897 103.866 1.031 RESID 189 (G): C 175.658 175.658 173.158 2.500 RESID 189 (G): CA 44.792 44.792 44.921 -0.129 RESID 189 (G): H 7.339 7.339 7.482 -0.143 RESID 190 (G): N 108.292 108.292 107.622 0.670 RESID 190 (G): C 173.021 173.021 174.558 -1.537 RESID 190 (G): CA 43.354 43.354 44.463 -1.109 RESID 190 (G): H 8.462 8.462 7.833 0.629 RESID 191 (W): N 118.031 118.031 124.959 -6.928 RESID 191 (W): C 178.136 178.136 177.463 0.673 RESID 191 (W): CA 59.416 59.416 60.722 -1.306 RESID 191 (W): CB 28.650 28.650 29.701 -1.051 RESID 191 (W): H 8.673 8.673 8.954 -0.281 RESID 192 (D): N 117.298 117.298 117.572 -0.274 RESID 192 (D): C 179.058 179.058 177.996 1.062 RESID 192 (D): CA 56.859 56.859 57.338 -0.479 RESID 192 (D): CB 39.279 39.279 40.817 -1.538 RESID 192 (D): H 8.846 8.846 8.853 -0.007 RESID 193 (T): N 116.061 116.061 116.612 -0.551 RESID 193 (T): C 174.979 174.979 176.146 -1.167 RESID 193 (T): CA 65.649 65.649 65.601 0.048 RESID 193 (T): CB 67.327 67.327 69.034 -1.708 RESID 193 (T): H 7.431 7.431 7.255 0.176 RESID 194 (F): N 121.789 121.789 123.170 -1.381 RESID 194 (F): C 176.418 176.418 176.564 -0.146 RESID 194 (F): CA 61.014 61.014 60.058 0.956 RESID 194 (F): CB 36.881 36.881 38.461 -1.580 RESID 194 (F): H 6.527 6.527 8.689 -2.162 RESID 195 (V): N 116.988 116.988 114.737 2.251 RESID 195 (V): C 178.078 178.078 177.543 0.535 RESID 195 (V): CA 65.752 65.752 65.319 0.433 RESID 195 (V): CB 30.488 30.488 30.564 -0.076 RESID 195 (V): H 7.747 7.747 7.694 0.053 RESID 196 (E): N 120.171 120.171 121.445 -1.274 RESID 196 (E): C 177.976 177.976 178.749 -0.773 RESID 196 (E): CA 58.320 58.320 60.094 -1.774 RESID 196 (E): CB 28.673 28.673 29.574 -0.901 RESID 196 (E): H 7.497 7.497 7.470 0.027 RESID 197 (L): N 117.210 117.210 117.833 -0.623 RESID 197 (L): C 178.376 178.376 179.106 -0.730 RESID 197 (L): CA 55.900 55.900 58.144 -2.244 RESID 197 (L): CB 42.395 42.395 41.379 1.016 RESID 197 (L): H 7.626 7.626 7.785 -0.159 RESID 198 (Y): N 115.681 115.681 120.974 -5.293 RESID 198 (Y): C 176.577 176.577 177.314 -0.737 RESID 198 (Y): CA 58.377 58.377 60.719 -2.342 RESID 198 (Y): CB 37.521 37.521 38.229 -0.708 RESID 198 (Y): H 8.081 8.081 7.847 0.234 RESID 199 (G): N 108.201 108.201 105.510 2.691 RESID 199 (G): C 173.640 173.640 174.282 -0.642 RESID 199 (G): CA 44.553 44.553 45.655 -1.102 RESID 199 (G): H 8.032 8.032 8.332 -0.300 RESID 200 (N): N 118.385 118.385 115.993 2.392 RESID 200 (N): C 175.081 175.081 174.328 0.753 RESID 200 (N): CA 52.784 52.784 54.202 -1.418 RESID 200 (N): CB 37.441 37.441 39.849 -2.409 RESID 200 (N): H 8.300 8.300 7.476 0.824 RESID 201 (N): N 118.772 118.772 115.692 3.080 RESID 201 (N): C 175.239 175.239 173.336 1.903 RESID 201 (N): CA 55.660 55.660 54.180 1.480 RESID 201 (N): CB 37.441 37.441 40.940 -3.499 RESID 201 (N): H 8.351 8.351 8.145 0.206 RESID 202 (A): N 123.312 123.312 122.595 0.717 RESID 202 (A): C 178.056 178.056 175.718 2.338 RESID 202 (A): CA 52.384 52.384 52.044 0.340 RESID 202 (A): CB 17.543 17.543 18.825 -1.282 RESID 202 (A): H 8.096 8.096 7.964 0.132 RESID 203 (A): N 121.596 121.596 120.287 1.309 RESID 203 (A): C 178.056 178.056 176.400 1.656 RESID 203 (A): CA 52.224 52.224 52.924 -0.700 RESID 203 (A): CB 17.303 17.303 17.597 -0.294 RESID 203 (A): H 8.048 8.048 7.730 0.318 RESID 204 (A): N 122.138 122.138 120.310 1.828 RESID 204 (A): C 178.516 178.516 176.658 1.858 RESID 204 (A): CA 52.384 52.384 52.408 -0.024 RESID 204 (A): CB 17.303 17.303 18.434 -1.131 RESID 204 (A): H 7.948 7.948 8.346 -0.398 RESID 205 (E): N 118.578 118.578 118.327 0.251 RESID 205 (E): C 177.137 177.137 176.152 0.985 RESID 205 (E): CA 56.699 56.699 56.538 0.161 RESID 205 (E): CB 28.411 28.411 29.695 -1.284 RESID 205 (E): H 8.204 8.204 8.248 -0.044 RESID 206 (S): N 115.312 115.312 116.026 -0.714 RESID 206 (S): C 174.719 174.719 174.235 0.484 RESID 206 (S): CA 58.377 58.377 58.998 -0.621 RESID 206 (S): CB 62.373 62.373 63.709 -1.336 RESID 206 (S): H 8.045 8.045 8.639 -0.594 RESID 207 (R): N 121.799 121.799 118.343 3.456 RESID 207 (R): C 175.978 175.978 175.075 0.903 RESID 207 (R): CA 55.740 55.740 56.758 -1.018 RESID 207 (R): CB 28.571 28.571 28.858 -0.287 RESID 207 (R): H 7.999 7.999 8.650 -0.651 RESID 208 (K): N 121.165 121.165 116.138 5.027 RESID 208 (K): C 177.157 177.157 177.036 0.121 RESID 208 (K): CA 56.220 56.220 56.669 -0.449 RESID 208 (K): CB 31.128 31.128 33.784 -2.656 RESID 208 (K): H 8.164 8.164 8.194 -0.030 RESID 209 (G): N 109.505 109.505 109.320 0.185 RESID 209 (G): C 173.900 173.900 174.292 -0.392 RESID 209 (G): CA 44.553 44.553 45.979 -1.426 RESID 209 (G): H 8.342 8.342 8.276 0.066 RESID 210 (Q): N 119.207 119.207 118.823 0.384 RESID 210 (Q): C 176.877 176.877 175.934 0.943 RESID 210 (Q): CA 55.101 55.101 56.163 -1.062 RESID 210 (Q): CB 28.011 28.011 29.415 -1.403 RESID 210 (Q): H 8.060 8.060 8.521 -0.461 RESID 211 (E): N 121.150 121.150 120.184 0.966 RESID 211 (E): C 175.741 175.741 176.291 -0.550 RESID 211 (E): CA 56.300 56.300 56.263 0.037 RESID 211 (E): CB 28.913 28.913 29.304 -0.391 RESID 211 (E): H 8.517 8.517 8.513 0.004 N HA C CA CB H RESID 4 (M): -0.704 ----- 1.020 -0.912 -3.518 -0.298 RESID 5 (S): -0.533 ----- 0.335 -0.325 -1.006 0.427 RESID 6 (Q): 3.886 ----- 1.056 -0.014 2.219 0.031 RESID 7 (S): 0.847 ----- -0.336 -5.056 -1.389 -0.535 RESID 8 (N): -0.370 ----- 0.219 -2.752 -0.729 -0.400 RESID 9 (R): -0.268 ----- -0.217 -0.539 1.608 -0.662 RESID 10 (E): -1.748 ----- 0.981 -3.263 -1.039 0.162 RESID 11 (L): -0.247 ----- -0.330 -1.030 -1.149 0.389 RESID 12 (V): -2.018 ----- -1.191 0.662 -1.310 -0.113 RESID 13 (V): -0.100 ----- 0.833 -0.192 -2.056 0.814 RESID 14 (D): -1.441 ----- -1.637 0.055 1.617 -0.086 RESID 15 (F): -0.785 ----- 0.244 1.818 -0.505 0.335 RESID 16 (L): -4.197 ----- -3.108 -0.767 -0.979 1.274 RESID 17 (S): -0.784 ----- 0.320 0.798 -1.498 0.060 RESID 18 (Y): 1.216 ----- 0.582 -0.592 -2.087 -0.036 RESID 19 (K): 0.172 ----- 1.440 -3.353 -3.098 0.779 RESID 20 (L): -0.043 ----- 1.385 -0.243 -2.265 1.073 RESID 21 (S): 3.029 ----- 2.207 -0.685 -0.558 0.483 RESID 22 (Q): 4.239 ----- 0.670 -0.144 -1.334 0.425 RESID 23 (K): -0.871 ----- 0.059 -3.341 -4.655 -0.563 RESID 24 (G): -4.188 ----- 0.952 -0.804 ----- -0.497 RESID 25 (Y): 0.524 ----- -0.099 -0.193 1.817 0.271 RESID 26 (S): -2.981 ----- -1.295 -4.004 -1.620 -0.346 RESID 27 (W): 4.350 ----- -2.131 1.004 -0.014 0.135 RESID 28 (S): -1.157 ----- -2.595 6.186 -0.498 0.037 RESID 29 (Q): 0.801 ----- 1.081 -1.906 -2.164 -0.443 RESID 30 (F): -5.647 ----- 0.464 -0.880 -2.098 -0.915 RESID 31 (S): -6.328 ----- -1.649 -3.313 -0.249 -1.371 RESID 32 (D): 4.947 ----- 0.524 -2.094 -0.437 -0.462 RESID 33 (V): 6.577 ----- 1.206 -0.608 -1.089 0.022 RESID 34 (E): 4.547 ----- 0.693 -1.428 0.688 -0.038 RESID 35 (E): 4.503 ----- 0.268 -0.790 -0.209 -0.438 RESID 36 (N): -1.691 ----- -1.036 -2.014 -0.867 -0.145 RESID 37 (R): 1.806 ----- -0.108 -1.067 0.068 -0.231 RESID 38 (T): 3.187 ----- -0.568 -0.757 -0.654 0.209 RESID 39 (E): 0.244 ----- 0.272 -0.489 -0.189 -0.194 RESID 40 (A): -0.903 ----- ----- -1.689 -2.436 0.076 RESID 42 (E): 0.691 ----- 0.935 -0.172 -0.951 -0.102 RESID 43 (G): -4.166 ----- -0.644 -1.091 ----- -0.141 RESID 44 (T): -3.234 ----- -0.227 -1.582 -0.276 -0.590 RESID 45 (E): 3.120 ----- 1.543 0.025 -0.047 0.209 RESID 46 (S): -3.562 ----- 0.751 -1.258 -1.493 -0.630 RESID 47 (E): 2.121 ----- 0.324 -0.152 -3.466 -0.280 RESID 48 (M): 2.285 ----- 1.185 -0.376 -5.016 0.258 RESID 49 (E): 1.049 ----- 0.683 -1.478 0.184 -0.124 RESID 50 (T): 7.145 ----- ----- 0.251 -1.462 0.435 RESID 52 (S): -3.984 ----- 0.166 0.127 -1.073 0.161 RESID 53 (A): 2.022 ----- 0.620 -1.406 0.472 0.002 RESID 54 (I): -0.533 ----- -2.726 -0.314 -1.080 -0.379 RESID 55 (N): 5.319 ----- 1.130 -0.039 -2.147 0.209 RESID 56 (G): -0.152 ----- -0.535 -0.161 ----- -0.136 RESID 57 (N): -0.942 ----- ----- 6.219 -1.136 -0.143 RESID 59 (S): -1.584 ----- 1.098 -1.317 -1.738 -0.581 RESID 60 (W): -1.287 ----- 3.346 -2.038 -0.342 -0.500 RESID 61 (H): 6.255 ----- 2.641 0.215 0.290 -0.519 RESID 62 (L): 3.930 ----- -0.028 -0.239 -0.773 -0.080 RESID 63 (A): 0.033 ----- 3.442 -1.606 -1.698 0.283 RESID 64 (D): 0.854 ----- 0.542 -0.430 0.041 -0.444 RESID 65 (S): -0.238 ----- ----- -0.977 -1.794 0.050 RESID 67 (A): 1.349 ----- -2.325 -0.708 -0.685 0.342 RESID 68 (V): -1.644 ----- ----- -2.587 -0.533 -0.485 RESID 69 (N): 4.877 ----- 1.151 -1.120 -1.154 0.363 RESID 70 (G): 1.447 ----- 4.027 -0.767 ----- -0.599 RESID 71 (A): -2.312 ----- -1.752 -0.020 -3.737 -0.893 RESID 72 (T): 0.252 ----- 1.657 -0.330 -1.620 -0.184 RESID 73 (G): 1.617 ----- 1.691 -0.526 ----- -0.399 RESID 74 (H): -3.262 ----- 0.054 0.386 -2.158 -1.224 RESID 75 (S): 1.153 ----- -0.352 0.712 -0.618 0.375 RESID 76 (S): 0.511 ----- 1.783 0.208 -1.847 0.650 RESID 77 (S): 1.790 ----- -0.195 -0.238 -0.187 0.523 RESID 78 (L): 6.198 ----- 0.575 -1.293 -1.663 0.247 RESID 79 (D): 1.352 ----- 1.029 0.292 -4.536 -0.368 RESID 80 (A): 0.996 ----- -2.204 -0.095 -2.378 -0.476 RESID 81 (R): -5.926 ----- 1.207 4.734 -0.055 -0.221 RESID 82 (E): 2.118 ----- 0.638 -1.199 0.534 -0.323 RESID 83 (V): 5.174 ----- 0.455 -0.674 -4.283 0.522 RESID 84 (I): 6.633 ----- ----- -3.323 0.619 0.042 RESID 86 (M): 5.345 ----- 0.130 -0.131 -3.535 -0.263 RESID 87 (A): -1.568 ----- 0.305 -3.133 -2.461 -0.064 RESID 88 (A): 2.726 ----- 1.457 3.590 -1.979 -0.086 RESID 89 (V): 0.672 ----- 1.107 -1.732 -0.529 -0.135 RESID 90 (K): 2.752 ----- -1.816 -1.554 -3.966 0.674 RESID 91 (Q): -4.538 ----- -0.745 -0.800 -1.732 0.383 RESID 92 (A): -2.788 ----- 0.492 -0.998 -1.526 -0.001 RESID 93 (L): 3.139 ----- 0.428 1.094 0.649 0.349 RESID 94 (R): -1.797 ----- -0.028 0.075 -1.891 0.607 RESID 95 (E): -3.708 ----- 1.238 -1.340 -1.777 -0.146 RESID 96 (A): 1.905 ----- 1.314 -0.619 -0.935 0.843 RESID 97 (G): 1.283 ----- 2.056 -1.379 ----- 0.474 RESID 98 (D): -0.609 ----- 0.256 -0.288 -2.001 -0.047 RESID 99 (E): -0.236 ----- 0.398 -5.871 -1.446 0.293 RESID 100 (F): 1.803 ----- 0.989 -4.121 0.875 0.565 RESID 101 (E): -3.967 ----- -0.877 -2.141 -1.133 -0.447 RESID 102 (L): -1.349 ----- ----- -0.553 -1.404 -0.389 RESID 103 (R): -3.682 ----- -0.727 0.655 1.053 -0.248 RESID 104 (Y): -2.137 ----- -1.844 0.003 -1.714 -0.748 RESID 105 (R): 1.314 ----- 0.629 -0.369 -1.925 -0.483 RESID 106 (R): 0.317 ----- 0.344 -1.024 -2.797 0.589 RESID 107 (A): 1.026 ----- -1.388 1.266 0.258 -0.155 RESID 108 (F): 8.945 ----- 0.310 1.579 0.939 0.297 RESID 109 (S): -3.917 ----- 0.097 -2.938 -0.543 0.338 RESID 110 (D): -1.447 ----- 0.148 0.196 -2.540 -0.134 RESID 111 (L): -0.594 ----- 0.986 -0.324 -0.842 0.023 RESID 112 (T): -5.456 ----- 0.866 -2.499 -1.122 0.513 RESID 113 (S): 0.265 ----- -0.565 -1.288 -0.955 -0.261 RESID 114 (Q): -2.826 ----- -1.738 -1.474 -1.713 0.073 RESID 115 (L): 0.689 ----- -2.228 -2.038 -0.083 -0.817 RESID 116 (H): 5.583 ----- -2.435 -2.233 -1.361 0.195 RESID 117 (I): 7.754 ----- 0.789 -3.013 0.499 0.096 RESID 118 (T): 4.215 ----- ----- -4.866 -5.031 -0.018 RESID 120 (G): 0.441 ----- 6.376 0.159 ----- 0.550 RESID 121 (T): -3.194 ----- 2.389 -2.714 -5.037 0.150 RESID 122 (A): -1.285 ----- -1.490 -0.735 -0.780 0.317 RESID 123 (Y): 3.759 ----- -1.183 -0.318 -0.633 -0.241 RESID 124 (Q): -3.567 ----- -0.413 -0.347 -0.845 0.504 RESID 125 (S): -0.549 ----- 3.462 0.605 -1.833 -0.465 RESID 126 (F): -8.964 ----- -1.863 0.795 -0.469 -0.995 RESID 127 (E): 1.095 ----- -1.911 -1.550 0.065 0.168 RESID 128 (Q): -4.586 ----- -0.112 -0.475 -1.676 0.133 RESID 129 (V): -2.552 ----- -0.460 -0.956 -1.592 -0.573 RESID 130 (V): -0.648 ----- 0.234 -0.910 -1.472 -0.265 RESID 131 (N): -0.877 ----- 1.002 -1.448 -1.618 0.136 RESID 132 (E): -0.911 ----- 0.537 -0.897 -2.395 -0.494 RESID 133 (L): 0.753 ----- 0.609 0.115 -2.077 -0.023 RESID 134 (F): -3.875 ----- -0.391 -0.580 -1.671 -1.574 RESID 135 (R): 3.619 ----- 0.215 0.434 -1.856 -0.442 RESID 136 (D): 1.849 ----- -0.991 -0.205 -2.515 0.615 RESID 137 (G): -0.381 ----- -1.562 -3.013 ----- 0.103 RESID 138 (V): -2.797 ----- 0.238 0.256 -0.537 0.568 RESID 139 (N): -7.444 ----- -1.121 -0.648 -0.753 -2.112 RESID 140 (W): -9.101 ----- -0.388 1.066 0.897 -0.207 RESID 141 (G): -0.079 ----- 1.289 0.070 ----- 0.005 RESID 142 (R): -1.665 ----- -0.891 0.129 -0.374 0.292 RESID 143 (I): 0.447 ----- -0.217 0.722 -1.398 -0.994 RESID 144 (V): 1.464 ----- -0.736 0.560 -0.907 0.612 RESID 145 (A): -1.735 ----- -1.325 -0.718 -1.066 0.013 RESID 146 (F): -0.607 ----- 2.584 -0.617 -1.211 -0.638 RESID 147 (F): 2.814 ----- -0.259 -3.229 0.670 -0.305 RESID 148 (S): -0.154 ----- 1.308 1.882 -0.592 0.457 RESID 149 (F): 2.539 ----- -0.661 -0.485 -1.651 0.490 RESID 150 (G): 1.451 ----- 2.232 2.524 ----- -0.197 RESID 151 (G): -0.337 ----- -1.060 1.730 ----- 1.320 RESID 152 (A): -1.338 ----- -1.360 -0.454 -1.675 0.405 RESID 153 (L): 2.978 ----- 1.908 -1.198 -0.650 0.346 RESID 154 (C): 1.413 ----- 1.010 -1.708 -1.797 0.344 RESID 155 (V): -0.890 ----- -1.792 0.635 -0.113 0.685 RESID 156 (E): 0.064 ----- -1.220 2.678 -3.053 0.091 RESID 157 (S): -3.716 ----- -1.245 0.813 -2.178 -0.755 RESID 158 (V): 0.148 ----- -3.333 0.330 -1.809 -0.563 RESID 159 (D): 4.952 ----- 0.912 0.542 -1.394 0.378 RESID 160 (K): -2.419 ----- -2.225 -1.920 -3.599 -0.163 RESID 161 (E): -5.220 ----- 0.588 0.252 -7.137 -0.285 RESID 162 (M): 4.554 ----- 1.972 -2.807 -1.218 0.147 RESID 163 (Q): 5.526 ----- 1.317 2.100 -0.689 0.374 RESID 164 (V): -1.924 ----- -1.208 -2.343 -1.806 -0.389 RESID 165 (L): -0.361 ----- -0.721 -0.532 -2.382 -0.001 RESID 166 (V): -1.422 ----- -1.065 0.180 -2.009 -0.583 RESID 167 (S): -3.848 ----- -0.023 -0.905 -1.108 0.089 RESID 168 (R): 0.712 ----- -3.222 2.125 -1.960 -0.918 RESID 169 (I): -2.126 ----- -0.118 -1.796 -0.789 -0.611 RESID 170 (A): -2.618 ----- -0.089 -1.264 -1.317 -0.529 RESID 171 (A): -0.791 ----- 1.621 -0.417 -1.725 -0.348 RESID 172 (W): 0.905 ----- 0.637 -3.043 -2.528 0.719 RESID 173 (M): 0.591 ----- -1.999 0.952 -3.447 -0.365 RESID 174 (A): -2.625 ----- -0.740 -0.540 -1.640 -0.237 RESID 175 (T): -0.022 ----- -1.639 -1.198 -0.928 0.472 RESID 176 (Y): 0.558 ----- 1.905 0.303 -0.949 0.401 RESID 177 (L): -0.743 ----- -0.348 -0.359 -0.866 0.025 RESID 178 (N): 2.383 ----- -1.365 0.693 -0.229 0.576 RESID 179 (D): -4.528 ----- 0.383 -0.916 -1.781 0.489 RESID 180 (H): -0.830 ----- 1.022 -0.308 -2.037 0.664 RESID 181 (L): -4.516 ----- -1.690 -1.390 -0.396 -0.524 RESID 182 (E): -0.781 ----- ----- -0.642 -2.237 0.308 RESID 184 (W): -1.986 ----- 0.457 4.998 -0.691 -0.614 RESID 185 (I): 3.209 ----- 0.411 0.137 -1.820 -0.141 RESID 186 (Q): -2.495 ----- 0.175 -1.027 -1.248 0.154 RESID 187 (E): -1.007 ----- -1.909 -1.328 -1.104 -0.621 RESID 188 (N): 1.751 ----- -2.610 -2.126 -2.470 -0.638 RESID 189 (G): 1.031 ----- 2.500 -0.129 ----- -0.143 RESID 190 (G): 0.670 ----- -1.537 -1.109 ----- 0.629 RESID 191 (W): -6.928 ----- 0.673 -1.306 -1.051 -0.281 RESID 192 (D): -0.274 ----- 1.062 -0.479 -1.538 -0.007 RESID 193 (T): -0.551 ----- -1.167 0.048 -1.708 0.176 RESID 194 (F): -1.381 ----- -0.146 0.956 -1.580 -2.162 RESID 195 (V): 2.251 ----- 0.535 0.433 -0.076 0.053 RESID 196 (E): -1.274 ----- -0.773 -1.774 -0.901 0.027 RESID 197 (L): -0.623 ----- -0.730 -2.244 1.016 -0.159 RESID 198 (Y): -5.293 ----- -0.737 -2.342 -0.708 0.234 RESID 199 (G): 2.691 ----- -0.642 -1.102 ----- -0.300 RESID 200 (N): 2.392 ----- 0.753 -1.418 -2.409 0.824 RESID 201 (N): 3.080 ----- 1.903 1.480 -3.499 0.206 RESID 202 (A): 0.717 ----- 2.338 0.340 -1.282 0.132 RESID 203 (A): 1.309 ----- 1.656 -0.700 -0.294 0.318 RESID 204 (A): 1.828 ----- 1.858 -0.024 -1.131 -0.398 RESID 205 (E): 0.251 ----- 0.985 0.161 -1.284 -0.044 RESID 206 (S): -0.714 ----- 0.484 -0.621 -1.336 -0.594 RESID 207 (R): 3.456 ----- 0.903 -1.018 -0.287 -0.651 RESID 208 (K): 5.027 ----- 0.121 -0.449 -2.656 -0.030 RESID 209 (G): 0.185 ----- -0.392 -1.426 ----- 0.066 RESID 210 (Q): 0.384 ----- 0.943 -1.062 -1.403 -0.461 RESID 211 (E): 0.966 ----- -0.550 0.037 -0.391 0.004 DATA CS_STAT_INFO N RMS: 3.071 ppm Count: 202 Average Difference: -0.048 +/- 3.078 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: 1.424 ppm Count: 192 Average Difference: -0.115 +/- 1.423 ppm DATA CS_STAT_INFO CA RMS: 1.725 ppm Count: 202 Average Difference: 0.598 +/- 1.622 ppm DATA CS_STAT_INFO CB RMS: 1.920 ppm Count: 187 Average Difference: 1.262 +/- 1.452 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 202 Average Difference: 0.060 +/- 0.514 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (H): N 117.497 117.497 119.986 -2.489 RESID 2 (H): CA 56.562 56.562 55.796 0.766 RESID 2 (H): CB 38.023 38.023 31.930 6.093 RESID 2 (H): H 7.419 7.419 8.239 -0.820 RESID 4 (M): N 119.344 119.344 118.954 0.390 RESID 4 (M): C 176.438 176.438 175.916 0.522 RESID 4 (M): CA 55.341 55.341 56.916 -1.575 RESID 4 (M): CB 29.313 29.313 33.712 -4.399 RESID 4 (M): H 8.115 8.115 7.782 0.333 RESID 5 (S): N 116.171 116.171 112.673 3.498 RESID 5 (S): C 174.320 174.320 173.843 0.477 RESID 5 (S): CA 57.898 57.898 58.325 -0.427 RESID 5 (S): CB 62.533 62.533 62.747 -0.214 RESID 5 (S): H 8.224 8.224 7.975 0.249 RESID 6 (Q): N 122.369 122.369 120.088 2.281 RESID 6 (Q): C 176.418 176.418 177.151 -0.733 RESID 6 (Q): CA 55.900 55.900 56.355 -0.455 RESID 6 (Q): CB 28.810 28.810 28.579 0.231 RESID 6 (Q): H 8.337 8.337 8.398 -0.061 RESID 7 (S): N 116.584 116.584 117.495 -0.911 RESID 7 (S): C 175.859 175.859 175.260 0.599 RESID 7 (S): CA 56.260 56.260 60.891 -4.631 RESID 7 (S): CB 61.916 61.916 62.337 -0.421 RESID 7 (S): H 8.221 8.221 8.515 -0.294 RESID 8 (N): N 119.373 119.373 118.997 0.376 RESID 8 (N): C 177.259 177.259 176.903 0.356 RESID 8 (N): CA 53.207 53.207 56.337 -3.130 RESID 8 (N): CB 36.664 36.664 38.185 -1.521 RESID 8 (N): H 8.375 8.375 8.490 -0.115 RESID 9 (R): N 119.039 119.039 119.018 0.021 RESID 9 (R): C 176.977 176.977 177.683 -0.706 RESID 9 (R): CA 58.006 58.006 58.683 -0.677 RESID 9 (R): CB 31.310 31.310 30.143 1.167 RESID 9 (R): H 7.815 7.815 8.054 -0.239 RESID 10 (E): N 117.158 117.158 118.956 -1.798 RESID 10 (E): C 179.475 179.475 178.245 1.230 RESID 10 (E): CA 55.497 55.497 58.280 -2.783 RESID 10 (E): CB 28.993 28.993 30.193 -1.200 RESID 10 (E): H 7.949 7.949 7.567 0.382 RESID 11 (L): N 119.880 119.880 122.637 -2.757 RESID 11 (L): C 178.096 178.096 178.227 -0.131 RESID 11 (L): CA 57.201 57.201 58.210 -1.009 RESID 11 (L): CB 39.918 39.918 42.480 -2.562 RESID 11 (L): H 7.807 7.807 7.605 0.202 RESID 12 (V): N 117.702 117.702 118.044 -0.342 RESID 12 (V): C 176.377 176.377 177.174 -0.797 RESID 12 (V): CA 67.088 67.088 66.244 0.844 RESID 12 (V): CB 30.968 30.968 32.342 -1.374 RESID 12 (V): H 7.690 7.690 7.996 -0.306 RESID 13 (V): N 116.258 116.258 115.630 0.628 RESID 13 (V): C 178.416 178.416 177.602 0.814 RESID 13 (V): CA 65.912 65.912 65.515 0.397 RESID 13 (V): CB 28.593 28.593 30.547 -1.954 RESID 13 (V): H 8.225 8.225 7.649 0.576 RESID 14 (D): N 120.362 120.362 122.182 -1.820 RESID 14 (D): C 177.040 177.040 178.406 -1.366 RESID 14 (D): CA 57.978 57.978 57.674 0.304 RESID 14 (D): CB 42.258 42.258 40.357 1.901 RESID 14 (D): H 7.967 7.967 7.775 0.192 RESID 15 (F): N 119.747 119.747 120.117 -0.370 RESID 15 (F): C 177.876 177.876 177.280 0.596 RESID 15 (F): CA 62.475 62.475 60.765 1.710 RESID 15 (F): CB 38.582 38.582 38.935 -0.353 RESID 15 (F): H 8.308 8.308 7.558 0.750 RESID 16 (L): N 116.203 116.203 121.012 -4.809 RESID 16 (L): C 175.618 175.618 179.274 -3.656 RESID 16 (L): CA 57.578 57.578 58.283 -0.705 RESID 16 (L): CB 40.340 40.340 40.974 -0.634 RESID 16 (L): H 8.718 8.718 7.858 0.860 RESID 17 (S): N 113.607 113.607 114.257 -0.650 RESID 17 (S): C 176.980 176.980 177.440 -0.460 RESID 17 (S): CA 62.150 62.150 61.654 0.496 RESID 17 (S): CB 60.854 60.854 63.169 -2.315 RESID 17 (S): H 8.338 8.338 8.591 -0.253 RESID 18 (Y): N 124.591 124.591 121.025 3.566 RESID 18 (Y): C 177.996 177.996 177.696 0.300 RESID 18 (Y): CA 59.279 59.279 60.011 -0.732 RESID 18 (Y): CB 36.345 36.345 37.995 -1.650 RESID 18 (Y): H 8.228 8.228 7.868 0.360 RESID 19 (K): N 119.761 119.761 118.615 1.146 RESID 19 (K): C 179.841 179.841 178.956 0.885 RESID 19 (K): CA 56.083 56.083 59.674 -3.591 RESID 19 (K): CB 28.650 28.650 32.426 -3.776 RESID 19 (K): H 8.230 8.230 7.779 0.451 RESID 20 (L): N 118.077 118.077 117.729 0.348 RESID 20 (L): C 179.654 179.654 178.674 0.980 RESID 20 (L): CA 57.978 57.978 56.954 1.024 RESID 20 (L): CB 39.438 39.438 41.699 -2.261 RESID 20 (L): H 8.534 8.534 7.646 0.888 RESID 21 (S): N 117.073 117.073 114.979 2.094 RESID 21 (S): C 178.204 178.204 176.403 1.801 RESID 21 (S): CA 60.375 60.375 60.827 -0.452 RESID 21 (S): CB 61.836 61.836 62.795 -0.959 RESID 21 (S): H 8.239 8.239 8.071 0.168 RESID 22 (Q): N 122.767 122.767 119.431 3.336 RESID 22 (Q): C 176.997 176.997 176.921 0.076 RESID 22 (Q): CA 57.578 57.578 58.425 -0.847 RESID 22 (Q): CB 27.132 27.132 29.245 -2.113 RESID 22 (Q): H 7.632 7.632 7.649 -0.017 RESID 23 (K): N 116.016 116.016 114.719 1.297 RESID 23 (K): C 175.419 175.419 175.469 -0.050 RESID 23 (K): CA 52.943 52.943 56.493 -3.550 RESID 23 (K): CB 31.048 31.048 33.430 -2.382 RESID 23 (K): H 7.167 7.167 7.808 -0.641 RESID 24 (G): N 105.329 105.329 106.772 -1.443 RESID 24 (G): C 173.680 173.680 173.797 -0.117 RESID 24 (G): CA 44.313 44.313 44.908 -0.595 RESID 24 (G): H 7.504 7.504 8.294 -0.790 RESID 25 (Y): N 119.528 119.528 119.271 0.257 RESID 25 (Y): C 174.779 174.779 174.469 0.310 RESID 25 (Y): CA 57.761 57.761 57.950 -0.189 RESID 25 (Y): CB 39.301 39.301 37.533 1.768 RESID 25 (Y): H 7.817 7.817 7.641 0.176 RESID 26 (S): N 115.815 115.815 119.475 -3.660 RESID 26 (S): C 173.860 173.860 174.973 -1.113 RESID 26 (S): CA 56.083 56.083 57.591 -1.508 RESID 26 (S): CB 63.275 63.275 63.579 -0.304 RESID 26 (S): H 8.475 8.475 8.154 0.321 RESID 27 (W): N 126.476 126.476 123.027 3.449 RESID 27 (W): C 174.141 174.141 178.146 -4.005 RESID 27 (W): CA 58.400 58.400 60.750 -2.350 RESID 27 (W): CB 29.210 29.210 28.889 0.321 RESID 27 (W): H 8.720 8.720 8.382 0.338 RESID 28 (S): N 114.011 114.011 112.830 1.181 RESID 28 (S): C 172.859 172.859 176.352 -3.493 RESID 28 (S): CA 66.186 66.186 59.077 7.109 RESID 28 (S): CB 61.996 61.996 63.046 -1.050 RESID 28 (S): H 8.034 8.034 8.474 -0.440 RESID 29 (Q): N 120.138 120.138 119.860 0.278 RESID 29 (Q): C 177.250 177.250 176.190 1.060 RESID 29 (Q): CA 55.170 55.170 58.252 -3.082 RESID 29 (Q): CB 28.339 28.339 28.985 -0.645 RESID 29 (Q): H 7.323 7.323 8.589 -1.266 RESID 30 (F): N 113.775 113.775 115.190 -1.415 RESID 30 (F): C 176.814 176.814 174.817 1.997 RESID 30 (F): CA 56.163 56.163 58.779 -2.616 RESID 30 (F): CB 37.840 37.840 41.192 -3.352 RESID 30 (F): H 6.778 6.778 7.527 -0.749 RESID 31 (S): N 113.941 113.941 115.455 -1.514 RESID 31 (S): C 173.487 173.487 173.273 0.214 RESID 31 (S): CA 57.841 57.841 60.429 -2.588 RESID 31 (S): CB 63.275 63.275 61.874 1.401 RESID 31 (S): H 7.530 7.530 8.371 -0.841 RESID 32 (D): N 122.131 122.131 116.887 5.244 RESID 32 (D): C 175.938 175.938 175.929 0.009 RESID 32 (D): CA 53.446 53.446 54.300 -0.854 RESID 32 (D): CB 39.701 39.701 41.806 -2.105 RESID 32 (D): H 8.223 8.223 8.028 0.195 RESID 33 (V): N 118.703 118.703 120.248 -1.545 RESID 33 (V): C 176.001 176.001 175.864 0.137 RESID 33 (V): CA 61.574 61.574 63.301 -1.727 RESID 33 (V): CB 31.310 31.310 32.280 -0.970 RESID 33 (V): H 7.813 7.813 8.073 -0.260 RESID 34 (E): N 123.764 123.764 117.597 6.167 RESID 34 (E): C 176.340 176.340 176.062 0.278 RESID 34 (E): CA 55.523 55.523 56.883 -1.361 RESID 34 (E): CB 28.993 28.993 28.011 0.982 RESID 34 (E): H 8.295 8.295 8.453 -0.158 RESID 35 (E): N 121.359 121.359 118.169 3.190 RESID 35 (E): C 175.838 175.838 175.453 0.385 RESID 35 (E): CA 56.163 56.163 56.151 0.012 RESID 35 (E): CB 28.913 28.913 27.879 1.034 RESID 35 (E): H 8.017 8.017 8.645 -0.628 RESID 36 (N): N 119.106 119.106 119.134 -0.028 RESID 36 (N): C 174.719 174.719 176.008 -1.289 RESID 36 (N): CA 52.704 52.704 54.991 -2.287 RESID 36 (N): CB 37.680 37.680 39.178 -1.498 RESID 36 (N): H 8.355 8.355 8.157 0.198 RESID 37 (R): N 121.744 121.744 118.224 3.520 RESID 37 (R): C 176.158 176.158 176.717 -0.559 RESID 37 (R): CA 55.261 55.261 56.406 -1.145 RESID 37 (R): CB 29.290 29.290 30.863 -1.573 RESID 37 (R): H 8.202 8.202 8.104 0.098 RESID 38 (T): N 115.798 115.798 114.701 1.097 RESID 38 (T): C 174.120 174.120 174.847 -0.727 RESID 38 (T): CA 61.254 61.254 63.079 -1.825 RESID 38 (T): CB 68.686 68.686 69.020 -0.334 RESID 38 (T): H 8.165 8.165 8.326 -0.161 RESID 39 (E): N 123.018 123.018 122.928 0.090 RESID 39 (E): C 175.359 175.359 175.370 -0.011 RESID 39 (E): CA 55.341 55.341 56.352 -1.011 RESID 39 (E): CB 29.050 29.050 30.002 -0.952 RESID 39 (E): H 8.286 8.286 8.137 0.149 RESID 40 (A): N 126.206 126.206 126.418 -0.212 RESID 40 (A): CA 49.587 49.587 50.581 -0.994 RESID 40 (A): CB 16.824 16.824 19.209 -2.385 RESID 40 (A): H 8.266 8.266 8.260 0.006 RESID 42 (E): N 121.227 121.227 121.279 -0.052 RESID 42 (E): C 176.857 176.857 177.129 -0.272 RESID 42 (E): CA 56.322 56.322 56.127 0.195 RESID 42 (E): CB 29.233 29.233 30.419 -1.186 RESID 42 (E): H 8.449 8.449 8.365 0.084 RESID 43 (G): N 110.018 110.018 109.934 0.084 RESID 43 (G): C 174.180 174.180 175.243 -1.063 RESID 43 (G): CA 44.496 44.496 45.729 -1.233 RESID 43 (G): H 8.404 8.404 8.483 -0.079 RESID 44 (T): N 113.043 113.043 113.777 -0.734 RESID 44 (T): C 174.599 174.599 174.345 0.254 RESID 44 (T): CA 61.174 61.174 62.159 -0.985 RESID 44 (T): CB 68.766 68.766 69.449 -0.683 RESID 44 (T): H 7.960 7.960 7.801 0.159 RESID 45 (E): N 122.967 122.967 121.608 1.359 RESID 45 (E): C 177.119 177.119 175.633 1.486 RESID 45 (E): CA 56.915 56.915 56.706 0.208 RESID 45 (E): CB 28.571 28.571 29.321 -0.750 RESID 45 (E): H 8.520 8.520 8.440 0.080 RESID 46 (S): N 115.037 115.037 114.480 0.557 RESID 46 (S): C 176.105 176.105 174.896 1.209 RESID 46 (S): CA 58.240 58.240 58.571 -0.330 RESID 46 (S): CB 62.236 62.236 63.277 -1.041 RESID 46 (S): H 8.044 8.044 8.392 -0.348 RESID 47 (E): N 122.848 122.848 118.786 4.062 RESID 47 (E): C 177.319 177.319 176.993 0.326 RESID 47 (E): CA 56.882 56.882 56.879 0.003 RESID 47 (E): CB 27.155 27.155 29.088 -1.933 RESID 47 (E): H 8.455 8.455 8.532 -0.077 RESID 48 (M): N 119.852 119.852 120.585 -0.733 RESID 48 (M): C 176.280 176.280 175.768 0.512 RESID 48 (M): CA 55.204 55.204 56.398 -1.194 RESID 48 (M): CB 28.993 28.993 33.164 -4.171 RESID 48 (M): H 8.112 8.112 7.820 0.292 RESID 49 (E): N 121.577 121.577 118.282 3.295 RESID 49 (E): C 175.978 175.978 175.657 0.321 RESID 49 (E): CA 55.843 55.843 56.754 -0.911 RESID 49 (E): CB 28.970 28.970 29.849 -0.879 RESID 49 (E): H 8.313 8.313 8.350 -0.037 RESID 50 (T): N 117.663 117.663 118.032 -0.369 RESID 50 (T): CA 58.959 58.959 60.688 -1.729 RESID 50 (T): CB 68.606 68.606 69.763 -1.157 RESID 50 (T): H 8.150 8.150 8.185 -0.035 RESID 52 (S): N 115.578 115.578 118.714 -3.136 RESID 52 (S): C 174.200 174.200 174.811 -0.611 RESID 52 (S): CA 57.818 57.818 59.341 -1.523 RESID 52 (S): CB 62.613 62.613 63.936 -1.323 RESID 52 (S): H 8.273 8.273 8.445 -0.172 RESID 53 (A): N 125.481 125.481 124.519 0.962 RESID 53 (A): C 177.676 177.676 177.583 0.093 RESID 53 (A): CA 51.665 51.665 52.720 -1.055 RESID 53 (A): CB 17.783 17.783 20.330 -2.547 RESID 53 (A): H 8.198 8.198 7.517 0.681 RESID 54 (I): N 118.586 118.586 120.464 -1.878 RESID 54 (I): C 174.277 174.277 175.138 -0.861 RESID 54 (I): CA 61.494 61.494 61.699 -0.205 RESID 54 (I): CB 37.304 37.304 35.612 1.692 RESID 54 (I): H 7.934 7.934 7.905 0.029 RESID 55 (N): N 121.388 121.388 122.894 -1.506 RESID 55 (N): C 175.159 175.159 174.513 0.646 RESID 55 (N): CA 52.646 52.646 54.006 -1.360 RESID 55 (N): CB 37.783 37.783 37.635 0.148 RESID 55 (N): H 8.340 8.340 8.348 -0.008 RESID 56 (G): N 108.575 108.575 109.044 -0.469 RESID 56 (G): C 173.083 173.083 173.447 -0.364 RESID 56 (G): CA 44.393 44.393 45.032 -0.639 RESID 56 (G): H 8.135 8.135 8.423 -0.288 RESID 57 (N): N 118.964 118.964 118.224 0.740 RESID 57 (N): CA 58.115 58.115 52.933 5.182 RESID 57 (N): CB 37.828 37.828 37.753 0.075 RESID 57 (N): H 8.023 8.023 8.260 -0.237 RESID 59 (S): N 114.720 114.720 112.591 2.129 RESID 59 (S): C 174.182 174.182 175.442 -1.260 RESID 59 (S): CA 58.217 58.217 59.029 -0.812 RESID 59 (S): CB 62.133 62.133 63.267 -1.134 RESID 59 (S): H 8.196 8.196 8.300 -0.104 RESID 60 (W): N 121.715 121.715 122.887 -1.172 RESID 60 (W): C 177.557 177.557 176.120 1.437 RESID 60 (W): CA 56.482 56.482 58.084 -1.602 RESID 60 (W): CB 28.274 28.274 29.426 -1.152 RESID 60 (W): H 7.739 7.739 7.822 -0.083 RESID 61 (H): N 126.423 126.423 116.448 9.975 RESID 61 (H): C 177.557 177.557 174.574 2.983 RESID 61 (H): CA 56.379 56.379 55.995 0.384 RESID 61 (H): CB 30.032 30.032 29.796 0.236 RESID 61 (H): H 7.861 7.861 8.305 -0.444 RESID 62 (L): N 122.945 122.945 119.819 3.126 RESID 62 (L): C 176.717 176.717 176.363 0.354 RESID 62 (L): CA 53.982 53.982 55.265 -1.283 RESID 62 (L): CB 40.477 40.477 41.226 -0.749 RESID 62 (L): H 7.807 7.807 7.648 0.159 RESID 63 (A): N 123.850 123.850 123.030 0.820 RESID 63 (A): C 179.954 179.954 176.701 3.253 RESID 63 (A): CA 51.448 51.448 52.133 -0.685 RESID 63 (A): CB 17.383 17.383 18.842 -1.459 RESID 63 (A): H 8.086 8.086 7.521 0.565 RESID 64 (D): N 118.641 118.641 121.352 -2.711 RESID 64 (D): C 175.601 175.601 175.068 0.533 RESID 64 (D): CA 53.366 53.366 54.462 -1.096 RESID 64 (D): CB 39.941 39.941 40.917 -0.976 RESID 64 (D): H 8.100 8.100 8.421 -0.321 RESID 65 (S): N 116.272 116.272 115.327 0.945 RESID 65 (S): CA 55.443 55.443 55.881 -0.438 RESID 65 (S): CB 62.396 62.396 64.862 -2.466 RESID 65 (S): H 7.990 7.990 8.010 -0.020 RESID 67 (A): N 123.345 123.345 123.974 -0.629 RESID 67 (A): C 175.914 175.914 178.856 -2.942 RESID 67 (A): CA 51.528 51.528 51.843 -0.315 RESID 67 (A): CB 17.566 17.566 19.480 -1.914 RESID 67 (A): H 8.169 8.169 7.974 0.195 RESID 68 (V): N 118.753 118.753 119.414 -0.661 RESID 68 (V): CA 61.037 61.037 64.250 -3.213 RESID 68 (V): CB 31.310 31.310 31.579 -0.269 RESID 68 (V): H 7.909 7.909 8.212 -0.303 RESID 69 (N): N 121.462 121.462 117.350 4.112 RESID 69 (N): C 175.399 175.399 174.090 1.309 RESID 69 (N): CA 52.726 52.726 52.693 0.033 RESID 69 (N): CB 37.783 37.783 40.266 -2.483 RESID 69 (N): H 8.369 8.369 7.773 0.596 RESID 70 (G): N 109.223 109.223 107.974 1.249 RESID 70 (G): C 177.057 177.057 174.052 3.005 RESID 70 (G): CA 44.553 44.553 45.087 -0.534 RESID 70 (G): H 8.248 8.248 8.390 -0.142 RESID 71 (A): N 123.297 123.297 122.952 0.345 RESID 71 (A): C 175.459 175.459 177.003 -1.544 RESID 71 (A): CA 51.767 51.767 52.764 -0.997 RESID 71 (A): CB 17.543 17.543 19.401 -1.858 RESID 71 (A): H 8.065 8.065 8.029 0.036 RESID 72 (T): N 112.143 112.143 115.153 -3.010 RESID 72 (T): C 174.999 174.999 173.753 1.246 RESID 72 (T): CA 61.094 61.094 61.815 -0.720 RESID 72 (T): CB 68.766 68.766 70.496 -1.730 RESID 72 (T): H 8.024 8.024 8.082 -0.058 RESID 73 (G): N 110.366 110.366 111.636 -1.270 RESID 73 (G): C 177.297 177.297 174.500 2.797 RESID 73 (G): CA 44.473 44.473 45.405 -0.932 RESID 73 (G): H 8.227 8.227 8.584 -0.357 RESID 74 (H): N 117.513 117.513 121.293 -3.780 RESID 74 (H): C 177.414 177.414 175.818 1.596 RESID 74 (H): CA 58.006 58.006 58.198 -0.192 RESID 74 (H): CB 27.155 27.155 29.857 -2.702 RESID 74 (H): H 7.853 7.853 8.825 -0.972 RESID 75 (S): N 116.418 116.418 113.611 2.807 RESID 75 (S): C 175.832 175.832 176.184 -0.352 RESID 75 (S): CA 60.514 60.514 60.216 0.298 RESID 75 (S): CB 62.156 62.156 62.338 -0.182 RESID 75 (S): H 8.169 8.169 7.902 0.267 RESID 76 (S): N 117.428 117.428 116.279 1.149 RESID 76 (S): C 176.360 176.360 175.408 0.952 RESID 76 (S): CA 60.398 60.398 59.988 0.410 RESID 76 (S): CB 61.676 61.676 63.183 -1.507 RESID 76 (S): H 8.253 8.253 7.682 0.571 RESID 77 (S): N 116.656 116.656 116.357 0.299 RESID 77 (S): C 174.420 174.420 172.954 1.466 RESID 77 (S): CA 58.160 58.160 57.214 0.946 RESID 77 (S): CB 62.156 62.156 63.564 -1.408 RESID 77 (S): H 8.240 8.240 7.821 0.419 RESID 78 (L): N 123.323 123.323 125.283 -1.960 RESID 78 (L): C 176.960 176.960 176.212 0.748 RESID 78 (L): CA 54.484 54.484 55.995 -1.511 RESID 78 (L): CB 40.877 40.877 40.248 0.628 RESID 78 (L): H 8.125 8.125 7.692 0.433 RESID 79 (D): N 120.229 120.229 125.862 -5.633 RESID 79 (D): C 175.698 175.698 175.143 0.555 RESID 79 (D): CA 53.685 53.685 52.879 0.806 RESID 79 (D): CB 40.260 40.260 42.016 -1.756 RESID 79 (D): H 8.080 8.080 8.005 0.075 RESID 80 (A): N 124.162 124.162 122.206 1.956 RESID 80 (A): C 174.240 174.240 177.376 -3.136 RESID 80 (A): CA 51.745 51.745 52.904 -1.159 RESID 80 (A): CB 17.783 17.783 18.565 -0.782 RESID 80 (A): H 8.021 8.021 8.225 -0.204 RESID 81 (R): N 119.064 119.064 122.473 -3.409 RESID 81 (R): C 175.961 175.961 175.790 0.171 RESID 81 (R): CA 60.398 60.398 54.878 5.520 RESID 81 (R): CB 31.390 31.390 33.226 -1.836 RESID 81 (R): H 7.988 7.988 8.422 -0.434 RESID 82 (E): N 121.381 121.381 123.888 -2.507 RESID 82 (E): C 175.858 175.858 176.813 -0.955 RESID 82 (E): CA 55.843 55.843 56.694 -0.851 RESID 82 (E): CB 28.993 28.993 28.591 0.402 RESID 82 (E): H 8.269 8.269 8.436 -0.167 RESID 83 (V): N 122.576 122.576 119.478 3.098 RESID 83 (V): C 176.340 176.340 176.188 0.152 RESID 83 (V): CA 61.197 61.197 63.700 -2.503 RESID 83 (V): CB 29.392 29.392 32.566 -3.174 RESID 83 (V): H 8.664 8.664 8.043 0.621 RESID 84 (I): N 125.510 125.510 123.076 2.434 RESID 84 (I): CA 57.738 57.738 58.837 -1.099 RESID 84 (I): CB 37.121 37.121 37.469 -0.348 RESID 84 (I): H 8.282 8.282 8.388 -0.106 RESID 86 (M): N 121.740 121.740 114.093 7.647 RESID 86 (M): C 174.882 174.882 175.059 -0.177 RESID 86 (M): CA 55.580 55.580 56.658 -1.078 RESID 86 (M): CB 28.890 28.890 30.215 -1.325 RESID 86 (M): H 8.264 8.264 8.817 -0.553 RESID 87 (A): N 124.732 124.732 119.492 5.240 RESID 87 (A): C 175.941 175.941 175.470 0.471 RESID 87 (A): CA 49.850 49.850 53.341 -3.491 RESID 87 (A): CB 17.566 17.566 19.359 -1.793 RESID 87 (A): H 8.079 8.079 7.686 0.393 RESID 88 (A): N 121.664 121.664 123.574 -1.910 RESID 88 (A): C 177.523 177.523 176.852 0.671 RESID 88 (A): CA 56.151 56.151 52.171 3.980 RESID 88 (A): CB 17.463 17.463 19.695 -2.232 RESID 88 (A): H 7.951 7.951 8.169 -0.218 RESID 89 (V): N 119.415 119.415 119.261 0.154 RESID 89 (V): C 176.857 176.857 175.455 1.402 RESID 89 (V): CA 61.836 61.836 64.626 -2.790 RESID 89 (V): CB 31.071 31.071 32.147 -1.076 RESID 89 (V): H 8.161 8.161 8.315 -0.154 RESID 90 (K): N 121.221 121.221 117.207 4.014 RESID 90 (K): C 175.559 175.559 178.086 -2.527 RESID 90 (K): CA 56.083 56.083 57.806 -1.723 RESID 90 (K): CB 28.913 28.913 32.501 -3.588 RESID 90 (K): H 8.529 8.529 7.855 0.674 RESID 91 (Q): N 115.879 115.879 120.516 -4.637 RESID 91 (Q): C 176.950 176.950 177.741 -0.791 RESID 91 (Q): CA 57.921 57.921 59.494 -1.573 RESID 91 (Q): CB 27.235 27.235 28.485 -1.250 RESID 91 (Q): H 7.973 7.973 8.291 -0.318 RESID 92 (A): N 119.538 119.538 121.848 -2.310 RESID 92 (A): C 179.537 179.537 179.452 0.085 RESID 92 (A): CA 54.245 54.245 54.978 -0.733 RESID 92 (A): CB 16.767 16.767 18.510 -1.743 RESID 92 (A): H 7.661 7.661 7.957 -0.296 RESID 93 (L): N 120.236 120.236 118.910 1.326 RESID 93 (L): C 179.075 179.075 178.518 0.557 RESID 93 (L): CA 57.787 57.787 57.960 -0.173 RESID 93 (L): CB 40.557 40.557 41.857 -1.300 RESID 93 (L): H 8.544 8.544 8.075 0.469 RESID 94 (R): N 118.361 118.361 119.611 -1.250 RESID 94 (R): C 178.396 178.396 178.827 -0.431 RESID 94 (R): CA 59.736 59.736 59.688 0.048 RESID 94 (R): CB 28.091 28.091 30.091 -2.000 RESID 94 (R): H 8.057 8.057 8.265 -0.208 RESID 95 (E): N 115.851 115.851 119.832 -3.981 RESID 95 (E): C 179.794 179.794 178.444 1.350 RESID 95 (E): CA 58.217 58.217 59.305 -1.088 RESID 95 (E): CB 28.091 28.091 29.443 -1.352 RESID 95 (E): H 7.737 7.737 7.975 -0.238 RESID 96 (A): N 122.958 122.958 119.894 3.064 RESID 96 (A): C 181.313 181.313 179.856 1.457 RESID 96 (A): CA 54.302 54.302 54.982 -0.680 RESID 96 (A): CB 17.703 17.703 18.615 -0.912 RESID 96 (A): H 8.824 8.824 7.974 0.850 RESID 97 (G): N 108.363 108.363 106.960 1.403 RESID 97 (G): C 178.177 178.177 175.778 2.399 RESID 97 (G): CA 45.991 45.991 46.892 -0.901 RESID 97 (G): H 9.088 9.088 8.397 0.691 RESID 98 (D): N 122.197 122.197 122.460 -0.263 RESID 98 (D): C 178.715 178.715 178.113 0.602 RESID 98 (D): CA 57.019 57.019 57.462 -0.443 RESID 98 (D): CB 38.479 38.479 40.882 -2.403 RESID 98 (D): H 8.102 8.102 8.184 -0.082 RESID 99 (E): N 120.103 120.103 119.547 0.556 RESID 99 (E): C 179.513 179.513 179.394 0.119 RESID 99 (E): CA 53.752 53.752 59.751 -5.999 RESID 99 (E): CB 28.491 28.491 29.972 -1.481 RESID 99 (E): H 8.115 8.115 7.901 0.214 RESID 100 (F): N 120.218 120.218 119.040 1.178 RESID 100 (F): C 178.618 178.618 178.200 0.418 RESID 100 (F): CA 57.460 57.460 61.535 -4.075 RESID 100 (F): CB 40.336 40.336 38.926 1.410 RESID 100 (F): H 8.535 8.535 8.256 0.279 RESID 101 (E): N 117.531 117.531 121.330 -3.799 RESID 101 (E): C 177.339 177.339 178.997 -1.658 RESID 101 (E): CA 57.601 57.601 59.621 -2.020 RESID 101 (E): CB 28.593 28.593 29.550 -0.958 RESID 101 (E): H 8.032 8.032 8.450 -0.418 RESID 102 (L): N 116.641 116.641 119.132 -2.491 RESID 102 (L): CA 56.588 56.588 57.617 -1.029 RESID 102 (L): CB 40.773 40.773 42.110 -1.337 RESID 102 (L): H 7.369 7.369 8.437 -1.068 RESID 103 (R): N 115.854 115.854 118.209 -2.355 RESID 103 (R): C 177.605 177.605 179.271 -1.666 RESID 103 (R): CA 58.987 58.987 58.650 0.337 RESID 103 (R): CB 31.150 31.150 30.832 0.318 RESID 103 (R): H 7.472 7.472 7.590 -0.118 RESID 104 (Y): N 119.078 119.078 120.213 -1.135 RESID 104 (Y): C 174.962 174.962 177.749 -2.787 RESID 104 (Y): CA 60.841 60.841 59.519 1.322 RESID 104 (Y): CB 36.628 36.628 38.116 -1.488 RESID 104 (Y): H 7.904 7.904 8.580 -0.676 RESID 105 (R): N 119.378 119.378 120.778 -1.400 RESID 105 (R): C 178.395 178.395 177.570 0.825 RESID 105 (R): CA 57.921 57.921 59.332 -1.411 RESID 105 (R): CB 27.794 27.794 29.941 -2.147 RESID 105 (R): H 7.195 7.195 8.472 -1.277 RESID 106 (R): N 118.875 118.875 118.109 0.766 RESID 106 (R): C 177.257 177.257 176.790 0.467 RESID 106 (R): CA 56.915 56.915 57.789 -0.874 RESID 106 (R): CB 27.554 27.554 30.613 -3.059 RESID 106 (R): H 8.452 8.452 7.602 0.850 RESID 107 (A): N 121.864 121.864 118.986 2.878 RESID 107 (A): C 175.701 175.701 175.527 0.174 RESID 107 (A): CA 54.644 54.644 53.208 1.436 RESID 107 (A): CB 17.063 17.063 17.260 -0.197 RESID 107 (A): H 7.839 7.839 7.924 -0.085 RESID 108 (F): N 121.984 121.984 115.551 6.433 RESID 108 (F): C 174.982 174.982 175.084 -0.102 RESID 108 (F): CA 57.042 57.042 56.469 0.573 RESID 108 (F): CB 39.838 39.838 39.366 0.472 RESID 108 (F): H 8.392 8.392 8.102 0.290 RESID 109 (S): N 114.585 114.585 117.994 -3.409 RESID 109 (S): C 175.421 175.421 175.092 0.329 RESID 109 (S): CA 55.044 55.044 57.134 -2.090 RESID 109 (S): CB 63.241 63.241 64.586 -1.345 RESID 109 (S): H 7.810 7.810 7.667 0.143 RESID 110 (D): N 119.725 119.725 121.870 -2.145 RESID 110 (D): C 178.196 178.196 178.296 -0.100 RESID 110 (D): CA 55.980 55.980 55.820 0.160 RESID 110 (D): CB 37.840 37.840 40.686 -2.846 RESID 110 (D): H 8.380 8.380 8.738 -0.358 RESID 111 (L): N 120.827 120.827 122.331 -1.504 RESID 111 (L): C 178.804 178.804 177.515 1.289 RESID 111 (L): CA 57.099 57.099 57.302 -0.203 RESID 111 (L): CB 40.797 40.797 41.791 -0.994 RESID 111 (L): H 7.783 7.783 7.930 -0.147 RESID 112 (T): N 109.101 109.101 110.516 -1.415 RESID 112 (T): C 177.157 177.157 176.852 0.305 RESID 112 (T): CA 64.690 64.690 65.915 -1.225 RESID 112 (T): CB 67.407 67.407 68.302 -0.895 RESID 112 (T): H 8.331 8.331 7.715 0.616 RESID 113 (S): N 115.811 115.811 115.690 0.121 RESID 113 (S): C 175.319 175.319 175.352 -0.033 RESID 113 (S): CA 59.736 59.736 60.539 -0.803 RESID 113 (S): CB 62.213 62.213 63.483 -1.270 RESID 113 (S): H 7.645 7.645 8.080 -0.435 RESID 114 (Q): N 118.421 118.421 120.197 -1.776 RESID 114 (Q): C 175.978 175.978 176.955 -0.977 RESID 114 (Q): CA 56.459 56.459 57.477 -1.018 RESID 114 (Q): CB 28.011 28.011 29.755 -1.744 RESID 114 (Q): H 7.614 7.614 7.411 0.203 RESID 115 (L): N 118.236 118.236 117.641 0.595 RESID 115 (L): C 176.198 176.198 176.074 0.124 RESID 115 (L): CA 54.804 54.804 55.270 -0.466 RESID 115 (L): CB 42.555 42.555 42.481 0.074 RESID 115 (L): H 7.383 7.383 7.741 -0.358 RESID 116 (H): N 119.694 119.694 113.042 6.652 RESID 116 (H): C 174.122 174.122 175.405 -1.283 RESID 116 (H): CA 56.379 56.379 55.347 1.032 RESID 116 (H): CB 28.251 28.251 26.994 1.258 RESID 116 (H): H 8.158 8.158 7.384 0.774 RESID 117 (I): N 122.347 122.347 119.308 3.039 RESID 117 (I): C 176.377 176.377 175.448 0.929 RESID 117 (I): CA 60.717 60.717 60.596 0.121 RESID 117 (I): CB 37.224 37.224 34.656 2.568 RESID 117 (I): H 8.658 8.658 8.315 0.343 RESID 118 (T): N 115.798 115.798 116.214 -0.416 RESID 118 (T): CA 57.921 57.921 62.034 -4.113 RESID 118 (T): CB 63.434 63.434 68.146 -4.712 RESID 118 (T): H 8.227 8.227 8.100 0.127 RESID 120 (G): N 109.574 109.574 107.764 1.810 RESID 120 (G): C 180.495 180.495 175.310 5.185 RESID 120 (G): CA 44.393 44.393 45.854 -1.461 RESID 120 (G): H 8.429 8.429 8.708 -0.279 RESID 121 (T): N 113.419 113.419 116.612 -3.193 RESID 121 (T): C 178.096 178.096 174.701 3.395 RESID 121 (T): CA 62.041 62.041 61.458 0.583 RESID 121 (T): CB 63.994 63.994 69.189 -5.195 RESID 121 (T): H 7.774 7.774 7.956 -0.182 RESID 122 (A): N 121.876 121.876 123.983 -2.107 RESID 122 (A): C 177.397 177.397 178.817 -1.420 RESID 122 (A): CA 52.624 52.624 54.240 -1.616 RESID 122 (A): CB 18.525 18.525 19.017 -0.492 RESID 122 (A): H 7.944 7.944 7.727 0.217 RESID 123 (Y): N 120.931 120.931 120.455 0.476 RESID 123 (Y): C 176.060 176.060 178.201 -2.141 RESID 123 (Y): CA 60.055 60.055 61.325 -1.270 RESID 123 (Y): CB 36.482 36.482 38.524 -2.042 RESID 123 (Y): H 8.748 8.748 8.489 0.259 RESID 124 (Q): N 115.002 115.002 118.729 -3.727 RESID 124 (Q): C 178.098 178.098 178.401 -0.303 RESID 124 (Q): CA 58.640 58.640 59.468 -0.828 RESID 124 (Q): CB 26.516 26.516 28.202 -1.686 RESID 124 (Q): H 8.454 8.454 8.473 -0.019 RESID 125 (S): N 114.135 114.135 115.151 -1.016 RESID 125 (S): C 179.557 179.557 176.121 3.436 RESID 125 (S): CA 61.357 61.357 61.056 0.301 RESID 125 (S): CB 61.357 61.357 63.153 -1.796 RESID 125 (S): H 7.283 7.283 7.577 -0.294 RESID 126 (F): N 113.327 113.327 121.865 -8.538 RESID 126 (F): C 174.879 174.879 177.133 -2.254 RESID 126 (F): CA 61.117 61.117 59.809 1.308 RESID 126 (F): CB 37.703 37.703 38.008 -0.305 RESID 126 (F): H 6.606 6.606 8.267 -1.661 RESID 127 (E): N 119.398 119.398 119.552 -0.154 RESID 127 (E): C 176.857 176.857 178.406 -1.549 RESID 127 (E): CA 58.058 58.058 59.233 -1.175 RESID 127 (E): CB 28.890 28.890 29.345 -0.455 RESID 127 (E): H 8.546 8.546 8.069 0.477 RESID 128 (Q): N 114.754 114.754 118.987 -4.233 RESID 128 (Q): C 178.356 178.356 178.570 -0.214 RESID 128 (Q): CA 58.080 58.080 58.805 -0.725 RESID 128 (Q): CB 26.995 26.995 28.732 -1.737 RESID 128 (Q): H 7.525 7.525 7.592 -0.067 RESID 129 (V): N 118.194 118.194 119.025 -0.831 RESID 129 (V): C 177.756 177.756 178.230 -0.474 RESID 129 (V): CA 65.090 65.090 66.332 -1.242 RESID 129 (V): CB 30.249 30.249 30.770 -0.521 RESID 129 (V): H 7.036 7.036 8.511 -1.475 RESID 130 (V): N 119.459 119.459 119.183 0.276 RESID 130 (V): C 177.714 177.714 177.645 0.069 RESID 130 (V): CA 65.409 65.409 65.597 -0.188 RESID 130 (V): CB 29.472 29.472 30.442 -0.970 RESID 130 (V): H 7.831 7.831 7.249 0.582 RESID 131 (N): N 117.212 117.212 118.603 -1.391 RESID 131 (N): C 178.775 178.775 177.304 1.471 RESID 131 (N): CA 54.644 54.644 56.030 -1.386 RESID 131 (N): CB 36.265 36.265 37.994 -1.729 RESID 131 (N): H 8.374 8.374 8.262 0.112 RESID 132 (E): N 118.393 118.393 118.061 0.332 RESID 132 (E): C 179.097 179.097 177.756 1.341 RESID 132 (E): CA 57.978 57.978 57.672 0.306 RESID 132 (E): CB 27.372 27.372 29.237 -1.865 RESID 132 (E): H 7.226 7.226 8.134 -0.908 RESID 133 (L): N 120.835 120.835 120.060 0.775 RESID 133 (L): C 178.016 178.016 177.087 0.929 RESID 133 (L): CA 56.802 56.802 57.045 -0.243 RESID 133 (L): CB 39.781 39.781 41.798 -2.017 RESID 133 (L): H 7.467 7.467 7.180 0.287 RESID 134 (F): N 112.847 112.847 114.835 -1.988 RESID 134 (F): C 176.258 176.258 176.831 -0.573 RESID 134 (F): CA 56.539 56.539 55.574 0.965 RESID 134 (F): CB 37.863 37.863 39.421 -1.558 RESID 134 (F): H 6.926 6.926 8.509 -1.583 RESID 135 (R): N 123.664 123.664 121.918 1.746 RESID 135 (R): C 176.957 176.957 176.519 0.438 RESID 135 (R): CA 58.937 58.937 58.329 0.608 RESID 135 (R): CB 28.011 28.011 29.637 -1.625 RESID 135 (R): H 7.144 7.144 7.231 -0.087 RESID 136 (D): N 116.448 116.448 115.530 0.918 RESID 136 (D): C 175.339 175.339 175.607 -0.268 RESID 136 (D): CA 53.343 53.343 53.533 -0.190 RESID 136 (D): CB 39.598 39.598 41.678 -2.080 RESID 136 (D): H 8.607 8.607 7.867 0.740 RESID 137 (G): N 108.506 108.506 108.879 -0.373 RESID 137 (G): C 172.324 172.324 173.785 -1.461 RESID 137 (G): CA 42.795 42.795 45.721 -2.926 RESID 137 (G): H 7.468 7.468 7.747 -0.279 RESID 138 (V): N 120.519 120.519 120.996 -0.477 RESID 138 (V): C 174.160 174.160 173.670 0.490 RESID 138 (V): CA 61.893 61.893 61.639 0.254 RESID 138 (V): CB 30.808 30.808 31.580 -0.772 RESID 138 (V): H 8.181 8.181 7.581 0.600 RESID 139 (N): N 115.573 115.573 120.380 -4.807 RESID 139 (N): C 174.959 174.959 176.898 -1.939 RESID 139 (N): CA 51.025 51.025 53.537 -2.512 RESID 139 (N): CB 38.639 38.639 39.141 -0.501 RESID 139 (N): H 6.261 6.261 7.521 -1.260 RESID 140 (W): N 118.231 118.231 124.086 -5.855 RESID 140 (W): C 177.976 177.976 178.178 -0.202 RESID 140 (W): CA 60.135 60.135 58.140 1.995 RESID 140 (W): CB 29.609 29.609 29.002 0.607 RESID 140 (W): H 8.413 8.413 8.094 0.319 RESID 141 (G): N 106.238 106.238 106.153 0.085 RESID 141 (G): C 177.297 177.297 175.846 1.451 RESID 141 (G): CA 46.471 46.471 46.059 0.412 RESID 141 (G): H 8.494 8.494 7.756 0.738 RESID 142 (R): N 121.156 121.156 121.950 -0.794 RESID 142 (R): C 177.457 177.457 178.009 -0.552 RESID 142 (R): CA 57.498 57.498 57.530 -0.032 RESID 142 (R): CB 29.609 29.609 29.874 -0.265 RESID 142 (R): H 8.104 8.104 7.526 0.578 RESID 143 (I): N 120.888 120.888 120.150 0.738 RESID 143 (I): C 177.756 177.756 177.326 0.430 RESID 143 (I): CA 65.889 65.889 65.012 0.877 RESID 143 (I): CB 35.603 35.603 37.950 -2.347 RESID 143 (I): H 7.696 7.696 8.574 -0.878 RESID 144 (V): N 120.958 120.958 118.885 2.073 RESID 144 (V): C 177.557 177.557 177.458 0.099 RESID 144 (V): CA 67.088 67.088 65.026 2.062 RESID 144 (V): CB 30.089 30.089 30.735 -0.646 RESID 144 (V): H 8.229 8.229 7.423 0.806 RESID 145 (A): N 121.229 121.229 123.158 -1.929 RESID 145 (A): C 177.999 177.999 179.828 -1.829 RESID 145 (A): CA 54.062 54.062 54.893 -0.831 RESID 145 (A): CB 16.983 16.983 18.165 -1.182 RESID 145 (A): H 7.579 7.579 7.619 -0.040 RESID 146 (F): N 119.338 119.338 116.555 2.783 RESID 146 (F): C 179.432 179.432 177.414 2.018 RESID 146 (F): CA 61.169 61.169 59.630 1.539 RESID 146 (F): CB 37.863 37.863 38.100 -0.237 RESID 146 (F): H 7.985 7.985 8.482 -0.497 RESID 147 (F): N 119.900 119.900 120.792 -0.892 RESID 147 (F): C 177.399 177.399 177.604 -0.205 RESID 147 (F): CA 59.119 59.119 61.469 -2.350 RESID 147 (F): CB 39.438 39.438 38.807 0.631 RESID 147 (F): H 7.824 7.824 8.012 -0.188 RESID 148 (S): N 114.725 114.725 114.090 0.635 RESID 148 (S): C 177.357 177.357 177.007 0.350 RESID 148 (S): CA 63.115 63.115 61.622 1.493 RESID 148 (S): CB 61.893 61.893 63.147 -1.254 RESID 148 (S): H 8.423 8.423 7.841 0.582 RESID 149 (F): N 124.361 124.361 123.164 1.197 RESID 149 (F): C 176.338 176.338 175.814 0.524 RESID 149 (F): CA 59.336 59.336 60.517 -1.181 RESID 149 (F): CB 37.281 37.281 39.479 -2.198 RESID 149 (F): H 9.097 9.097 8.005 1.092 RESID 150 (G): N 105.935 105.935 103.240 2.695 RESID 150 (G): C 176.398 176.398 174.147 2.251 RESID 150 (G): CA 47.030 47.030 44.726 2.304 RESID 150 (G): H 7.937 7.937 7.942 -0.005 RESID 151 (G): N 107.449 107.449 107.856 -0.407 RESID 151 (G): C 174.300 174.300 174.867 -0.567 RESID 151 (G): CA 46.950 46.950 45.414 1.536 RESID 151 (G): H 8.803 8.803 7.838 0.965 RESID 152 (A): N 124.384 124.384 125.919 -1.535 RESID 152 (A): C 177.636 177.636 179.259 -1.623 RESID 152 (A): CA 54.142 54.142 54.339 -0.197 RESID 152 (A): CB 17.063 17.063 18.623 -1.560 RESID 152 (A): H 8.232 8.232 8.278 -0.046 RESID 153 (L): N 118.871 118.871 118.396 0.475 RESID 153 (L): C 179.937 179.937 177.564 2.373 RESID 153 (L): CA 56.588 56.588 57.486 -0.898 RESID 153 (L): CB 40.660 40.660 41.083 -0.423 RESID 153 (L): H 8.159 8.159 8.171 -0.012 RESID 154 (C): N 118.554 118.554 116.592 1.962 RESID 154 (C): C 177.332 177.332 176.382 0.950 RESID 154 (C): CA 60.296 60.296 61.762 -1.466 RESID 154 (C): CB 25.237 25.237 27.184 -1.947 RESID 154 (C): H 8.049 8.049 7.657 0.392 RESID 155 (V): N 118.474 118.474 120.447 -1.973 RESID 155 (V): C 175.723 175.723 178.162 -2.439 RESID 155 (V): CA 66.129 66.129 66.101 0.028 RESID 155 (V): CB 30.728 30.728 30.972 -0.244 RESID 155 (V): H 8.016 8.016 7.565 0.451 RESID 156 (E): N 119.114 119.114 120.702 -1.588 RESID 156 (E): C 178.036 178.036 178.955 -0.919 RESID 156 (E): CA 61.278 61.278 59.610 1.668 RESID 156 (E): CB 27.452 27.452 29.303 -1.851 RESID 156 (E): H 8.025 8.025 7.890 0.135 RESID 157 (S): N 113.391 113.391 115.673 -2.282 RESID 157 (S): C 175.299 175.299 177.227 -1.928 RESID 157 (S): CA 62.373 62.373 62.250 0.123 RESID 157 (S): CB 60.854 60.854 63.176 -2.322 RESID 157 (S): H 7.629 7.629 7.781 -0.152 RESID 158 (V): N 120.493 120.493 120.442 0.051 RESID 158 (V): C 173.977 173.977 177.107 -3.130 RESID 158 (V): CA 65.729 65.729 65.618 0.111 RESID 158 (V): CB 29.609 29.609 31.441 -1.832 RESID 158 (V): H 7.374 7.374 7.726 -0.352 RESID 159 (D): N 123.215 123.215 118.167 5.048 RESID 159 (D): C 177.696 177.696 178.173 -0.477 RESID 159 (D): CA 56.619 56.619 56.284 0.335 RESID 159 (D): CB 39.918 39.918 40.573 -0.655 RESID 159 (D): H 8.309 8.309 7.486 0.823 RESID 160 (K): N 115.648 115.648 119.150 -3.502 RESID 160 (K): C 174.839 174.839 176.279 -1.440 RESID 160 (K): CA 55.101 55.101 56.217 -1.116 RESID 160 (K): CB 30.488 30.488 33.091 -2.603 RESID 160 (K): H 7.541 7.541 7.903 -0.362 RESID 161 (E): N 113.911 113.911 117.900 -3.989 RESID 161 (E): C 175.781 175.781 174.852 0.929 RESID 161 (E): CA 56.779 56.779 57.319 -0.540 RESID 161 (E): CB 25.054 25.054 28.068 -3.014 RESID 161 (E): H 7.842 7.842 7.807 0.035 RESID 162 (M): N 118.882 118.882 121.777 -2.895 RESID 162 (M): C 176.597 176.597 176.018 0.579 RESID 162 (M): CA 52.646 52.646 56.646 -4.000 RESID 162 (M): CB 30.488 30.488 34.487 -3.999 RESID 162 (M): H 8.420 8.420 8.396 0.024 RESID 163 (Q): N 119.366 119.366 116.820 2.546 RESID 163 (Q): C 177.397 177.397 175.145 2.252 RESID 163 (Q): CA 59.176 59.176 57.848 1.328 RESID 163 (Q): CB 26.093 26.093 26.764 -0.671 RESID 163 (Q): H 8.615 8.615 8.394 0.221 RESID 164 (V): N 116.957 116.957 117.849 -0.892 RESID 164 (V): C 175.459 175.459 176.470 -1.011 RESID 164 (V): CA 62.852 62.852 63.983 -1.131 RESID 164 (V): CB 30.089 30.089 31.135 -1.046 RESID 164 (V): H 7.938 7.938 8.269 -0.331 RESID 165 (L): N 117.124 117.124 119.618 -2.494 RESID 165 (L): C 177.714 177.714 178.395 -0.681 RESID 165 (L): CA 55.683 55.683 57.802 -2.119 RESID 165 (L): CB 39.678 39.678 41.294 -1.617 RESID 165 (L): H 7.741 7.741 7.878 -0.137 RESID 166 (V): N 119.434 119.434 120.014 -0.580 RESID 166 (V): C 176.817 176.817 177.666 -0.849 RESID 166 (V): CA 66.848 66.848 66.618 0.230 RESID 166 (V): CB 29.370 29.370 31.529 -2.159 RESID 166 (V): H 7.342 7.342 8.557 -1.215 RESID 167 (S): N 110.775 110.775 115.001 -4.226 RESID 167 (S): C 176.737 176.737 176.493 0.244 RESID 167 (S): CA 60.215 60.215 61.474 -1.259 RESID 167 (S): CB 61.654 61.654 63.056 -1.401 RESID 167 (S): H 8.099 8.099 7.903 0.196 RESID 168 (R): N 122.916 122.916 123.003 -0.087 RESID 168 (R): C 175.439 175.439 178.592 -3.153 RESID 168 (R): CA 60.615 60.615 59.064 1.551 RESID 168 (R): CB 28.011 28.011 30.201 -2.191 RESID 168 (R): H 6.596 6.596 7.593 -0.997 RESID 169 (I): N 118.335 118.335 120.653 -2.318 RESID 169 (I): C 177.779 177.779 177.731 0.048 RESID 169 (I): CA 64.131 64.131 66.042 -1.911 RESID 169 (I): CB 36.961 36.961 38.105 -1.144 RESID 169 (I): H 7.928 7.928 8.694 -0.766 RESID 170 (A): N 119.271 119.271 121.387 -2.116 RESID 170 (A): C 179.195 179.195 179.446 -0.251 RESID 170 (A): CA 53.902 53.902 55.471 -1.569 RESID 170 (A): CB 16.824 16.824 17.996 -1.172 RESID 170 (A): H 7.672 7.672 8.395 -0.723 RESID 171 (A): N 120.393 120.393 121.150 -0.757 RESID 171 (A): C 180.833 180.833 179.489 1.344 RESID 171 (A): CA 54.142 54.142 54.499 -0.358 RESID 171 (A): CB 16.504 16.504 18.153 -1.649 RESID 171 (A): H 7.258 7.258 7.633 -0.375 RESID 172 (W): N 121.501 121.501 119.460 2.041 RESID 172 (W): C 179.350 179.350 179.203 0.147 RESID 172 (W): CA 57.019 57.019 58.834 -1.815 RESID 172 (W): CB 27.292 27.292 29.834 -2.542 RESID 172 (W): H 8.936 8.936 8.195 0.741 RESID 173 (M): N 117.211 117.211 117.925 -0.714 RESID 173 (M): C 176.158 176.158 178.521 -2.363 RESID 173 (M): CA 60.238 60.238 58.714 1.524 RESID 173 (M): CB 28.833 28.833 32.025 -3.192 RESID 173 (M): H 8.885 8.885 9.007 -0.122 RESID 174 (A): N 120.901 120.901 121.516 -0.615 RESID 174 (A): C 178.875 178.875 179.629 -0.754 RESID 174 (A): CA 54.861 54.861 55.678 -0.817 RESID 174 (A): CB 16.687 16.687 18.303 -1.616 RESID 174 (A): H 8.206 8.206 8.149 0.057 RESID 175 (T): N 116.591 116.591 114.254 2.337 RESID 175 (T): C 174.782 174.782 176.623 -1.841 RESID 175 (T): CA 66.209 66.209 66.272 -0.063 RESID 175 (T): CB 68.046 68.046 68.734 -0.688 RESID 175 (T): H 8.530 8.530 8.014 0.516 RESID 176 (Y): N 123.375 123.375 124.143 -0.768 RESID 176 (Y): C 179.255 179.255 177.488 1.767 RESID 176 (Y): CA 62.373 62.373 61.246 1.127 RESID 176 (Y): CB 37.863 37.863 38.571 -0.708 RESID 176 (Y): H 8.822 8.822 8.030 0.792 RESID 177 (L): N 119.511 119.511 119.941 -0.430 RESID 177 (L): C 177.979 177.979 178.422 -0.443 RESID 177 (L): CA 58.457 58.457 58.592 -0.134 RESID 177 (L): CB 41.276 41.276 41.960 -0.684 RESID 177 (L): H 8.759 8.759 8.750 0.009 RESID 178 (N): N 117.233 117.233 115.002 2.231 RESID 178 (N): C 176.021 176.021 176.984 -0.963 RESID 178 (N): CA 55.843 55.843 55.441 0.403 RESID 178 (N): CB 38.103 38.103 38.821 -0.718 RESID 178 (N): H 8.333 8.333 7.767 0.566 RESID 179 (D): N 115.264 115.264 119.439 -4.175 RESID 179 (D): C 177.557 177.557 177.166 0.391 RESID 179 (D): CA 55.900 55.900 56.753 -0.853 RESID 179 (D): CB 39.279 39.279 41.412 -2.133 RESID 179 (D): H 8.451 8.451 7.783 0.668 RESID 180 (H): N 111.728 111.728 112.514 -0.786 RESID 180 (H): C 175.479 175.479 174.255 1.224 RESID 180 (H): CA 55.421 55.421 55.652 -0.231 RESID 180 (H): CB 29.609 29.609 32.068 -2.459 RESID 180 (H): H 8.073 8.073 7.533 0.540 RESID 181 (L): N 116.833 116.833 121.452 -4.619 RESID 181 (L): C 176.160 176.160 177.756 -1.596 RESID 181 (L): CA 55.021 55.021 55.876 -0.855 RESID 181 (L): CB 41.756 41.756 41.367 0.389 RESID 181 (L): H 7.183 7.183 7.630 -0.447 RESID 182 (E): N 121.364 121.364 121.844 -0.480 RESID 182 (E): CA 61.014 61.014 61.381 -0.367 RESID 182 (E): CB 25.956 25.956 27.883 -1.927 RESID 182 (E): H 8.596 8.596 8.120 0.476 RESID 184 (W): N 117.804 117.804 119.991 -2.187 RESID 184 (W): C 179.217 179.217 178.668 0.549 RESID 184 (W): CA 65.672 65.672 60.727 4.945 RESID 184 (W): CB 29.073 29.073 29.607 -0.534 RESID 184 (W): H 7.070 7.070 7.326 -0.256 RESID 185 (I): N 121.825 121.825 118.920 2.905 RESID 185 (I): C 178.655 178.655 177.855 0.800 RESID 185 (I): CA 65.272 65.272 65.625 -0.353 RESID 185 (I): CB 35.945 35.945 37.505 -1.560 RESID 185 (I): H 8.396 8.396 8.134 0.262 RESID 186 (Q): N 116.489 116.489 117.635 -1.146 RESID 186 (Q): C 179.035 179.035 178.205 0.830 RESID 186 (Q): CA 57.818 57.818 58.614 -0.796 RESID 186 (Q): CB 26.813 26.813 28.506 -1.693 RESID 186 (Q): H 8.374 8.374 7.638 0.736 RESID 187 (E): N 118.764 118.764 119.733 -0.969 RESID 187 (E): C 176.458 176.458 178.689 -2.231 RESID 187 (E): CA 57.019 57.019 58.372 -1.353 RESID 187 (E): CB 28.411 28.411 29.582 -1.171 RESID 187 (E): H 7.515 7.515 7.989 -0.474 RESID 188 (N): N 116.561 116.561 116.896 -0.335 RESID 188 (N): C 173.620 173.620 175.966 -2.346 RESID 188 (N): CA 52.863 52.863 54.890 -2.027 RESID 188 (N): CB 36.721 36.721 39.038 -2.317 RESID 188 (N): H 7.092 7.092 8.282 -1.190 RESID 189 (G): N 104.897 104.897 102.523 2.374 RESID 189 (G): C 175.658 175.658 173.803 1.855 RESID 189 (G): CA 44.792 44.792 44.543 0.249 RESID 189 (G): H 7.339 7.339 7.273 0.066 RESID 190 (G): N 108.292 108.292 107.828 0.464 RESID 190 (G): C 173.021 173.021 173.996 -0.975 RESID 190 (G): CA 43.354 43.354 44.251 -0.897 RESID 190 (G): H 8.462 8.462 7.506 0.956 RESID 191 (W): N 118.031 118.031 122.045 -4.014 RESID 191 (W): C 178.136 178.136 177.260 0.876 RESID 191 (W): CA 59.416 59.416 61.248 -1.832 RESID 191 (W): CB 28.650 28.650 29.200 -0.550 RESID 191 (W): H 8.673 8.673 8.800 -0.127 RESID 192 (D): N 117.298 117.298 117.126 0.172 RESID 192 (D): C 179.058 179.058 178.468 0.590 RESID 192 (D): CA 56.859 56.859 57.972 -1.113 RESID 192 (D): CB 39.279 39.279 40.417 -1.138 RESID 192 (D): H 8.846 8.846 8.711 0.135 RESID 193 (T): N 116.061 116.061 113.974 2.087 RESID 193 (T): C 174.979 174.979 175.916 -0.937 RESID 193 (T): CA 65.649 65.649 65.066 0.583 RESID 193 (T): CB 67.327 67.327 69.260 -1.933 RESID 193 (T): H 7.431 7.431 7.622 -0.191 RESID 194 (F): N 121.789 121.789 124.058 -2.269 RESID 194 (F): C 176.418 176.418 176.300 0.118 RESID 194 (F): CA 61.014 61.014 60.176 0.838 RESID 194 (F): CB 36.881 36.881 38.576 -1.695 RESID 194 (F): H 6.527 6.527 8.531 -2.004 RESID 195 (V): N 116.988 116.988 115.149 1.839 RESID 195 (V): C 178.078 178.078 177.090 0.988 RESID 195 (V): CA 65.752 65.752 64.942 0.810 RESID 195 (V): CB 30.488 30.488 31.174 -0.686 RESID 195 (V): H 7.747 7.747 7.984 -0.237 RESID 196 (E): N 120.171 120.171 120.433 -0.262 RESID 196 (E): C 177.976 177.976 179.276 -1.300 RESID 196 (E): CA 58.320 58.320 58.832 -0.512 RESID 196 (E): CB 28.673 28.673 29.269 -0.596 RESID 196 (E): H 7.497 7.497 7.377 0.120 RESID 197 (L): N 117.210 117.210 119.881 -2.671 RESID 197 (L): C 178.376 178.376 179.516 -1.140 RESID 197 (L): CA 55.900 55.900 56.826 -0.926 RESID 197 (L): CB 42.395 42.395 40.406 1.989 RESID 197 (L): H 7.626 7.626 7.953 -0.327 RESID 198 (Y): N 115.681 115.681 120.014 -4.333 RESID 198 (Y): C 176.577 176.577 176.177 0.400 RESID 198 (Y): CA 58.377 58.377 59.593 -1.216 RESID 198 (Y): CB 37.521 37.521 38.133 -0.612 RESID 198 (Y): H 8.081 8.081 7.635 0.446 RESID 199 (G): N 108.201 108.201 104.798 3.403 RESID 199 (G): C 173.640 173.640 174.956 -1.316 RESID 199 (G): CA 44.553 44.553 44.388 0.165 RESID 199 (G): H 8.032 8.032 7.413 0.619 RESID 200 (N): N 118.385 118.385 120.180 -1.795 RESID 200 (N): C 175.081 175.081 175.386 -0.305 RESID 200 (N): CA 52.784 52.784 55.715 -2.931 RESID 200 (N): CB 37.441 37.441 38.628 -1.187 RESID 200 (N): H 8.300 8.300 7.651 0.649 RESID 201 (N): N 118.772 118.772 115.523 3.249 RESID 201 (N): C 175.239 175.239 175.244 -0.005 RESID 201 (N): CA 55.660 55.660 53.445 2.215 RESID 201 (N): CB 37.441 37.441 38.553 -1.112 RESID 201 (N): H 8.351 8.351 8.163 0.188 RESID 202 (A): N 123.312 123.312 120.715 2.597 RESID 202 (A): C 178.056 178.056 176.623 1.433 RESID 202 (A): CA 52.384 52.384 53.808 -1.424 RESID 202 (A): CB 17.543 17.543 17.471 0.072 RESID 202 (A): H 8.096 8.096 8.070 0.026 RESID 203 (A): N 121.596 121.596 118.668 2.928 RESID 203 (A): C 178.056 178.056 177.224 0.832 RESID 203 (A): CA 52.224 52.224 52.362 -0.138 RESID 203 (A): CB 17.303 17.303 19.130 -1.827 RESID 203 (A): H 8.048 8.048 8.004 0.044 RESID 204 (A): N 122.138 122.138 121.104 1.034 RESID 204 (A): C 178.516 178.516 177.151 1.365 RESID 204 (A): CA 52.384 52.384 53.559 -1.175 RESID 204 (A): CB 17.303 17.303 17.443 -0.140 RESID 204 (A): H 7.948 7.948 8.418 -0.470 RESID 205 (E): N 118.578 118.578 113.869 4.709 RESID 205 (E): C 177.137 177.137 176.771 0.366 RESID 205 (E): CA 56.699 56.699 57.886 -1.187 RESID 205 (E): CB 28.411 28.411 30.459 -2.048 RESID 205 (E): H 8.204 8.204 8.349 -0.145 RESID 206 (S): N 115.312 115.312 116.445 -1.133 RESID 206 (S): C 174.719 174.719 176.361 -1.642 RESID 206 (S): CA 58.377 58.377 60.936 -2.559 RESID 206 (S): CB 62.373 62.373 63.137 -0.764 RESID 206 (S): H 8.045 8.045 8.420 -0.375 RESID 207 (R): N 121.799 121.799 120.098 1.701 RESID 207 (R): C 175.978 175.978 177.196 -1.218 RESID 207 (R): CA 55.740 55.740 58.330 -2.590 RESID 207 (R): CB 28.571 28.571 30.298 -1.727 RESID 207 (R): H 7.999 7.999 8.239 -0.240 RESID 208 (K): N 121.165 121.165 117.794 3.371 RESID 208 (K): C 177.157 177.157 177.690 -0.533 RESID 208 (K): CA 56.220 56.220 56.183 0.037 RESID 208 (K): CB 31.128 31.128 34.027 -2.899 RESID 208 (K): H 8.164 8.164 7.598 0.566 RESID 209 (G): N 109.505 109.505 107.890 1.615 RESID 209 (G): C 173.900 173.900 174.507 -0.607 RESID 209 (G): CA 44.553 44.553 46.377 -1.824 RESID 209 (G): H 8.342 8.342 8.391 -0.049 RESID 210 (Q): N 119.207 119.207 118.050 1.157 RESID 210 (Q): C 176.877 176.877 175.605 1.272 RESID 210 (Q): CA 55.101 55.101 55.741 -0.640 RESID 210 (Q): CB 28.011 28.011 31.354 -3.343 RESID 210 (Q): H 8.060 8.060 8.263 -0.203 RESID 211 (E): N 121.150 121.150 119.943 1.207 RESID 211 (E): C 175.741 175.741 175.135 0.606 RESID 211 (E): CA 56.300 56.300 56.770 -0.470 RESID 211 (E): CB 28.913 28.913 29.687 -0.774 RESID 211 (E): H 8.517 8.517 8.272 0.245 N HA C CA CB H RESID 4 (M): 0.390 ----- 0.522 -1.575 -4.399 0.333 RESID 5 (S): 3.498 ----- 0.477 -0.427 -0.214 0.249 RESID 6 (Q): 2.281 ----- -0.733 -0.455 0.231 -0.061 RESID 7 (S): -0.911 ----- 0.599 -4.631 -0.421 -0.294 RESID 8 (N): 0.376 ----- 0.356 -3.130 -1.521 -0.115 RESID 9 (R): 0.021 ----- -0.706 -0.677 1.167 -0.239 RESID 10 (E): -1.798 ----- 1.230 -2.783 -1.200 0.382 RESID 11 (L): -2.757 ----- -0.131 -1.009 -2.562 0.202 RESID 12 (V): -0.342 ----- -0.797 0.844 -1.374 -0.306 RESID 13 (V): 0.628 ----- 0.814 0.397 -1.954 0.576 RESID 14 (D): -1.820 ----- -1.366 0.304 1.901 0.192 RESID 15 (F): -0.370 ----- 0.596 1.710 -0.353 0.750 RESID 16 (L): -4.809 ----- -3.656 -0.705 -0.634 0.860 RESID 17 (S): -0.650 ----- -0.460 0.496 -2.315 -0.253 RESID 18 (Y): 3.566 ----- 0.300 -0.732 -1.650 0.360 RESID 19 (K): 1.146 ----- 0.885 -3.591 -3.776 0.451 RESID 20 (L): 0.348 ----- 0.980 1.024 -2.261 0.888 RESID 21 (S): 2.094 ----- 1.801 -0.452 -0.959 0.168 RESID 22 (Q): 3.336 ----- 0.076 -0.847 -2.113 -0.017 RESID 23 (K): 1.297 ----- -0.050 -3.550 -2.382 -0.641 RESID 24 (G): -1.443 ----- -0.117 -0.595 ----- -0.790 RESID 25 (Y): 0.257 ----- 0.310 -0.189 1.768 0.176 RESID 26 (S): -3.660 ----- -1.113 -1.508 -0.304 0.321 RESID 27 (W): 3.449 ----- -4.005 -2.350 0.321 0.338 RESID 28 (S): 1.181 ----- -3.493 7.109 -1.050 -0.440 RESID 29 (Q): 0.278 ----- 1.060 -3.082 -0.645 -1.266 RESID 30 (F): -1.415 ----- 1.997 -2.616 -3.352 -0.749 RESID 31 (S): -1.514 ----- 0.214 -2.588 1.401 -0.841 RESID 32 (D): 5.244 ----- 0.009 -0.854 -2.105 0.195 RESID 33 (V): -1.545 ----- 0.137 -1.727 -0.970 -0.260 RESID 34 (E): 6.167 ----- 0.278 -1.361 0.982 -0.158 RESID 35 (E): 3.190 ----- 0.385 0.012 1.034 -0.628 RESID 36 (N): -0.028 ----- -1.289 -2.287 -1.498 0.198 RESID 37 (R): 3.520 ----- -0.559 -1.145 -1.573 0.098 RESID 38 (T): 1.097 ----- -0.727 -1.825 -0.334 -0.161 RESID 39 (E): 0.090 ----- -0.011 -1.011 -0.952 0.149 RESID 40 (A): -0.212 ----- ----- -0.994 -2.385 0.006 RESID 42 (E): -0.052 ----- -0.272 0.195 -1.186 0.084 RESID 43 (G): 0.084 ----- -1.063 -1.233 ----- -0.079 RESID 44 (T): -0.734 ----- 0.254 -0.985 -0.683 0.159 RESID 45 (E): 1.359 ----- 1.486 0.208 -0.750 0.080 RESID 46 (S): 0.557 ----- 1.209 -0.330 -1.041 -0.348 RESID 47 (E): 4.062 ----- 0.326 0.003 -1.933 -0.077 RESID 48 (M): -0.733 ----- 0.512 -1.194 -4.171 0.292 RESID 49 (E): 3.295 ----- 0.321 -0.911 -0.879 -0.037 RESID 50 (T): -0.369 ----- ----- -1.729 -1.157 -0.035 RESID 52 (S): -3.136 ----- -0.611 -1.523 -1.323 -0.172 RESID 53 (A): 0.962 ----- 0.093 -1.055 -2.547 0.681 RESID 54 (I): -1.878 ----- -0.861 -0.205 1.692 0.029 RESID 55 (N): -1.506 ----- 0.646 -1.360 0.148 -0.008 RESID 56 (G): -0.469 ----- -0.364 -0.639 ----- -0.288 RESID 57 (N): 0.740 ----- ----- 5.182 0.075 -0.237 RESID 59 (S): 2.129 ----- -1.260 -0.812 -1.134 -0.104 RESID 60 (W): -1.172 ----- 1.437 -1.602 -1.152 -0.083 RESID 61 (H): 9.975 ----- 2.983 0.384 0.236 -0.444 RESID 62 (L): 3.126 ----- 0.354 -1.283 -0.749 0.159 RESID 63 (A): 0.820 ----- 3.253 -0.685 -1.459 0.565 RESID 64 (D): -2.711 ----- 0.533 -1.096 -0.976 -0.321 RESID 65 (S): 0.945 ----- ----- -0.438 -2.466 -0.020 RESID 67 (A): -0.629 ----- -2.942 -0.315 -1.914 0.195 RESID 68 (V): -0.661 ----- ----- -3.213 -0.269 -0.303 RESID 69 (N): 4.112 ----- 1.309 0.033 -2.483 0.596 RESID 70 (G): 1.249 ----- 3.005 -0.534 ----- -0.142 RESID 71 (A): 0.345 ----- -1.544 -0.997 -1.858 0.036 RESID 72 (T): -3.010 ----- 1.246 -0.720 -1.730 -0.058 RESID 73 (G): -1.270 ----- 2.797 -0.932 ----- -0.357 RESID 74 (H): -3.780 ----- 1.596 -0.192 -2.702 -0.972 RESID 75 (S): 2.807 ----- -0.352 0.298 -0.182 0.267 RESID 76 (S): 1.149 ----- 0.952 0.410 -1.507 0.571 RESID 77 (S): 0.299 ----- 1.466 0.946 -1.408 0.419 RESID 78 (L): -1.960 ----- 0.748 -1.511 0.628 0.433 RESID 79 (D): -5.633 ----- 0.555 0.806 -1.756 0.075 RESID 80 (A): 1.956 ----- -3.136 -1.159 -0.782 -0.204 RESID 81 (R): -3.409 ----- 0.171 5.520 -1.836 -0.434 RESID 82 (E): -2.507 ----- -0.955 -0.851 0.402 -0.167 RESID 83 (V): 3.098 ----- 0.152 -2.503 -3.174 0.621 RESID 84 (I): 2.434 ----- ----- -1.099 -0.348 -0.106 RESID 86 (M): 7.647 ----- -0.177 -1.078 -1.325 -0.553 RESID 87 (A): 5.240 ----- 0.471 -3.491 -1.793 0.393 RESID 88 (A): -1.910 ----- 0.671 3.980 -2.232 -0.218 RESID 89 (V): 0.154 ----- 1.402 -2.790 -1.076 -0.154 RESID 90 (K): 4.014 ----- -2.527 -1.723 -3.588 0.674 RESID 91 (Q): -4.637 ----- -0.791 -1.573 -1.250 -0.318 RESID 92 (A): -2.310 ----- 0.085 -0.733 -1.743 -0.296 RESID 93 (L): 1.326 ----- 0.557 -0.173 -1.300 0.469 RESID 94 (R): -1.250 ----- -0.431 0.048 -2.000 -0.208 RESID 95 (E): -3.981 ----- 1.350 -1.088 -1.352 -0.238 RESID 96 (A): 3.064 ----- 1.457 -0.680 -0.912 0.850 RESID 97 (G): 1.403 ----- 2.399 -0.901 ----- 0.691 RESID 98 (D): -0.263 ----- 0.602 -0.443 -2.403 -0.082 RESID 99 (E): 0.556 ----- 0.119 -5.999 -1.481 0.214 RESID 100 (F): 1.178 ----- 0.418 -4.075 1.410 0.279 RESID 101 (E): -3.799 ----- -1.658 -2.020 -0.958 -0.418 RESID 102 (L): -2.491 ----- ----- -1.029 -1.337 -1.068 RESID 103 (R): -2.355 ----- -1.666 0.337 0.318 -0.118 RESID 104 (Y): -1.135 ----- -2.787 1.322 -1.488 -0.676 RESID 105 (R): -1.400 ----- 0.825 -1.411 -2.147 -1.277 RESID 106 (R): 0.766 ----- 0.467 -0.874 -3.059 0.850 RESID 107 (A): 2.878 ----- 0.174 1.436 -0.197 -0.085 RESID 108 (F): 6.433 ----- -0.102 0.573 0.472 0.290 RESID 109 (S): -3.409 ----- 0.329 -2.090 -1.345 0.143 RESID 110 (D): -2.145 ----- -0.100 0.160 -2.846 -0.358 RESID 111 (L): -1.504 ----- 1.289 -0.203 -0.994 -0.147 RESID 112 (T): -1.415 ----- 0.305 -1.225 -0.895 0.616 RESID 113 (S): 0.121 ----- -0.033 -0.803 -1.270 -0.435 RESID 114 (Q): -1.776 ----- -0.977 -1.018 -1.744 0.203 RESID 115 (L): 0.595 ----- 0.124 -0.466 0.074 -0.358 RESID 116 (H): 6.652 ----- -1.283 1.032 1.258 0.774 RESID 117 (I): 3.039 ----- 0.929 0.121 2.568 0.343 RESID 118 (T): -0.416 ----- ----- -4.113 -4.712 0.127 RESID 120 (G): 1.810 ----- 5.185 -1.461 ----- -0.279 RESID 121 (T): -3.193 ----- 3.395 0.583 -5.195 -0.182 RESID 122 (A): -2.107 ----- -1.420 -1.616 -0.492 0.217 RESID 123 (Y): 0.476 ----- -2.141 -1.270 -2.042 0.259 RESID 124 (Q): -3.727 ----- -0.303 -0.828 -1.686 -0.019 RESID 125 (S): -1.016 ----- 3.436 0.301 -1.796 -0.294 RESID 126 (F): -8.538 ----- -2.254 1.308 -0.305 -1.661 RESID 127 (E): -0.154 ----- -1.549 -1.175 -0.455 0.477 RESID 128 (Q): -4.233 ----- -0.214 -0.725 -1.737 -0.067 RESID 129 (V): -0.831 ----- -0.474 -1.242 -0.521 -1.475 RESID 130 (V): 0.276 ----- 0.069 -0.188 -0.970 0.582 RESID 131 (N): -1.391 ----- 1.471 -1.386 -1.729 0.112 RESID 132 (E): 0.332 ----- 1.341 0.306 -1.865 -0.908 RESID 133 (L): 0.775 ----- 0.929 -0.243 -2.017 0.287 RESID 134 (F): -1.988 ----- -0.573 0.965 -1.558 -1.583 RESID 135 (R): 1.746 ----- 0.438 0.608 -1.625 -0.087 RESID 136 (D): 0.918 ----- -0.268 -0.190 -2.080 0.740 RESID 137 (G): -0.373 ----- -1.461 -2.926 ----- -0.279 RESID 138 (V): -0.477 ----- 0.490 0.254 -0.772 0.600 RESID 139 (N): -4.807 ----- -1.939 -2.512 -0.501 -1.260 RESID 140 (W): -5.855 ----- -0.202 1.995 0.607 0.319 RESID 141 (G): 0.085 ----- 1.451 0.412 ----- 0.738 RESID 142 (R): -0.794 ----- -0.552 -0.032 -0.265 0.578 RESID 143 (I): 0.738 ----- 0.430 0.877 -2.347 -0.878 RESID 144 (V): 2.073 ----- 0.099 2.062 -0.646 0.806 RESID 145 (A): -1.929 ----- -1.829 -0.831 -1.182 -0.040 RESID 146 (F): 2.783 ----- 2.018 1.539 -0.237 -0.497 RESID 147 (F): -0.892 ----- -0.205 -2.350 0.631 -0.188 RESID 148 (S): 0.635 ----- 0.350 1.493 -1.254 0.582 RESID 149 (F): 1.197 ----- 0.524 -1.181 -2.198 1.092 RESID 150 (G): 2.695 ----- 2.251 2.304 ----- -0.005 RESID 151 (G): -0.407 ----- -0.567 1.536 ----- 0.965 RESID 152 (A): -1.535 ----- -1.623 -0.197 -1.560 -0.046 RESID 153 (L): 0.475 ----- 2.373 -0.898 -0.423 -0.012 RESID 154 (C): 1.962 ----- 0.950 -1.466 -1.947 0.392 RESID 155 (V): -1.973 ----- -2.439 0.028 -0.244 0.451 RESID 156 (E): -1.588 ----- -0.919 1.668 -1.851 0.135 RESID 157 (S): -2.282 ----- -1.928 0.123 -2.322 -0.152 RESID 158 (V): 0.051 ----- -3.130 0.111 -1.832 -0.352 RESID 159 (D): 5.048 ----- -0.477 0.335 -0.655 0.823 RESID 160 (K): -3.502 ----- -1.440 -1.116 -2.603 -0.362 RESID 161 (E): -3.989 ----- 0.929 -0.540 -3.014 0.035 RESID 162 (M): -2.895 ----- 0.579 -4.000 -3.999 0.024 RESID 163 (Q): 2.546 ----- 2.252 1.328 -0.671 0.221 RESID 164 (V): -0.892 ----- -1.011 -1.131 -1.046 -0.331 RESID 165 (L): -2.494 ----- -0.681 -2.119 -1.617 -0.137 RESID 166 (V): -0.580 ----- -0.849 0.230 -2.159 -1.215 RESID 167 (S): -4.226 ----- 0.244 -1.259 -1.401 0.196 RESID 168 (R): -0.087 ----- -3.153 1.551 -2.191 -0.997 RESID 169 (I): -2.318 ----- 0.048 -1.911 -1.144 -0.766 RESID 170 (A): -2.116 ----- -0.251 -1.569 -1.172 -0.723 RESID 171 (A): -0.757 ----- 1.344 -0.358 -1.649 -0.375 RESID 172 (W): 2.041 ----- 0.147 -1.815 -2.542 0.741 RESID 173 (M): -0.714 ----- -2.363 1.524 -3.192 -0.122 RESID 174 (A): -0.615 ----- -0.754 -0.817 -1.616 0.057 RESID 175 (T): 2.337 ----- -1.841 -0.063 -0.688 0.516 RESID 176 (Y): -0.768 ----- 1.767 1.127 -0.708 0.792 RESID 177 (L): -0.430 ----- -0.443 -0.134 -0.684 0.009 RESID 178 (N): 2.231 ----- -0.963 0.403 -0.718 0.566 RESID 179 (D): -4.175 ----- 0.391 -0.853 -2.133 0.668 RESID 180 (H): -0.786 ----- 1.224 -0.231 -2.459 0.540 RESID 181 (L): -4.619 ----- -1.596 -0.855 0.389 -0.447 RESID 182 (E): -0.480 ----- ----- -0.367 -1.927 0.476 RESID 184 (W): -2.187 ----- 0.549 4.945 -0.534 -0.256 RESID 185 (I): 2.905 ----- 0.800 -0.353 -1.560 0.262 RESID 186 (Q): -1.146 ----- 0.830 -0.796 -1.693 0.736 RESID 187 (E): -0.969 ----- -2.231 -1.353 -1.171 -0.474 RESID 188 (N): -0.335 ----- -2.346 -2.027 -2.317 -1.190 RESID 189 (G): 2.374 ----- 1.855 0.249 ----- 0.066 RESID 190 (G): 0.464 ----- -0.975 -0.897 ----- 0.956 RESID 191 (W): -4.014 ----- 0.876 -1.832 -0.550 -0.127 RESID 192 (D): 0.172 ----- 0.590 -1.113 -1.138 0.135 RESID 193 (T): 2.087 ----- -0.937 0.583 -1.933 -0.191 RESID 194 (F): -2.269 ----- 0.118 0.838 -1.695 -2.004 RESID 195 (V): 1.839 ----- 0.988 0.810 -0.686 -0.237 RESID 196 (E): -0.262 ----- -1.300 -0.512 -0.596 0.120 RESID 197 (L): -2.671 ----- -1.140 -0.926 1.989 -0.327 RESID 198 (Y): -4.333 ----- 0.400 -1.216 -0.612 0.446 RESID 199 (G): 3.403 ----- -1.316 0.165 ----- 0.619 RESID 200 (N): -1.795 ----- -0.305 -2.931 -1.187 0.649 RESID 201 (N): 3.249 ----- -0.005 2.215 -1.112 0.188 RESID 202 (A): 2.597 ----- 1.433 -1.424 0.072 0.026 RESID 203 (A): 2.928 ----- 0.832 -0.138 -1.827 0.044 RESID 204 (A): 1.034 ----- 1.365 -1.175 -0.140 -0.470 RESID 205 (E): 4.709 ----- 0.366 -1.187 -2.048 -0.145 RESID 206 (S): -1.133 ----- -1.642 -2.559 -0.764 -0.375 RESID 207 (R): 1.701 ----- -1.218 -2.590 -1.727 -0.240 RESID 208 (K): 3.371 ----- -0.533 0.037 -2.899 0.566 RESID 209 (G): 1.615 ----- -0.607 -1.824 ----- -0.049 RESID 210 (Q): 1.157 ----- 1.272 -0.640 -3.343 -0.203 RESID 211 (E): 1.207 ----- 0.606 -0.470 -0.774 0.245 DATA CS_STAT_INFO N RMS: 2.632 ppm Count: 202 Average Difference: 0.006 +/- 2.639 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: 1.408 ppm Count: 192 Average Difference: -0.010 +/- 1.412 ppm DATA CS_STAT_INFO CA RMS: 1.729 ppm Count: 202 Average Difference: 0.580 +/- 1.633 ppm DATA CS_STAT_INFO CB RMS: 1.802 ppm Count: 187 Average Difference: 1.200 +/- 1.348 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 202 Average Difference: 0.015 +/- 0.532 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (H): N 117.497 117.497 118.037 -0.540 RESID 2 (H): CA 56.562 56.562 54.275 2.287 RESID 2 (H): CB 38.023 38.023 32.617 5.406 RESID 2 (H): H 7.419 7.419 8.166 -0.747 RESID 4 (M): N 119.344 119.344 116.056 3.288 RESID 4 (M): C 176.438 176.438 176.362 0.076 RESID 4 (M): CA 55.341 55.341 56.889 -1.548 RESID 4 (M): CB 29.313 29.313 34.490 -5.178 RESID 4 (M): H 8.115 8.115 8.760 -0.645 RESID 5 (S): N 116.171 116.171 115.532 0.639 RESID 5 (S): C 174.320 174.320 174.065 0.255 RESID 5 (S): CA 57.898 57.898 58.966 -1.068 RESID 5 (S): CB 62.533 62.533 64.530 -1.997 RESID 5 (S): H 8.224 8.224 8.254 -0.030 RESID 6 (Q): N 122.369 122.369 117.990 4.379 RESID 6 (Q): C 176.418 176.418 175.841 0.577 RESID 6 (Q): CA 55.900 55.900 56.395 -0.495 RESID 6 (Q): CB 28.810 28.810 26.532 2.278 RESID 6 (Q): H 8.337 8.337 8.288 0.049 RESID 7 (S): N 116.584 116.584 113.574 3.010 RESID 7 (S): C 175.859 175.859 176.277 -0.418 RESID 7 (S): CA 56.260 56.260 61.249 -4.989 RESID 7 (S): CB 61.916 61.916 63.194 -1.278 RESID 7 (S): H 8.221 8.221 8.621 -0.400 RESID 8 (N): N 119.373 119.373 119.199 0.174 RESID 8 (N): C 177.259 177.259 177.317 -0.058 RESID 8 (N): CA 53.207 53.207 56.980 -3.773 RESID 8 (N): CB 36.664 36.664 37.909 -1.245 RESID 8 (N): H 8.375 8.375 8.797 -0.422 RESID 9 (R): N 119.039 119.039 119.275 -0.236 RESID 9 (R): C 176.977 176.977 177.938 -0.961 RESID 9 (R): CA 58.006 58.006 58.884 -0.878 RESID 9 (R): CB 31.310 31.310 30.034 1.276 RESID 9 (R): H 7.815 7.815 8.544 -0.729 RESID 10 (E): N 117.158 117.158 117.702 -0.544 RESID 10 (E): C 179.475 179.475 178.306 1.169 RESID 10 (E): CA 55.497 55.497 58.342 -2.845 RESID 10 (E): CB 28.993 28.993 29.908 -0.915 RESID 10 (E): H 7.949 7.949 7.858 0.091 RESID 11 (L): N 119.880 119.880 121.868 -1.988 RESID 11 (L): C 178.096 178.096 178.290 -0.194 RESID 11 (L): CA 57.201 57.201 58.313 -1.112 RESID 11 (L): CB 39.918 39.918 41.891 -1.972 RESID 11 (L): H 7.807 7.807 7.698 0.109 RESID 12 (V): N 117.702 117.702 119.350 -1.648 RESID 12 (V): C 176.377 176.377 177.400 -1.023 RESID 12 (V): CA 67.088 67.088 66.799 0.289 RESID 12 (V): CB 30.968 30.968 31.730 -0.762 RESID 12 (V): H 7.690 7.690 8.112 -0.422 RESID 13 (V): N 116.258 116.258 116.431 -0.173 RESID 13 (V): C 178.416 178.416 177.661 0.755 RESID 13 (V): CA 65.912 65.912 65.309 0.603 RESID 13 (V): CB 28.593 28.593 30.665 -2.072 RESID 13 (V): H 8.225 8.225 7.441 0.784 RESID 14 (D): N 120.362 120.362 122.042 -1.680 RESID 14 (D): C 177.040 177.040 178.083 -1.043 RESID 14 (D): CA 57.978 57.978 58.602 -0.624 RESID 14 (D): CB 42.258 42.258 40.885 1.373 RESID 14 (D): H 7.967 7.967 7.915 0.052 RESID 15 (F): N 119.747 119.747 120.054 -0.307 RESID 15 (F): C 177.876 177.876 177.438 0.438 RESID 15 (F): CA 62.475 62.475 60.491 1.984 RESID 15 (F): CB 38.582 38.582 39.429 -0.847 RESID 15 (F): H 8.308 8.308 7.986 0.322 RESID 16 (L): N 116.203 116.203 121.966 -5.763 RESID 16 (L): C 175.618 175.618 178.206 -2.588 RESID 16 (L): CA 57.578 57.578 58.353 -0.775 RESID 16 (L): CB 40.340 40.340 41.562 -1.222 RESID 16 (L): H 8.718 8.718 8.613 0.105 RESID 17 (S): N 113.607 113.607 115.591 -1.984 RESID 17 (S): C 176.980 176.980 177.052 -0.072 RESID 17 (S): CA 62.150 62.150 62.195 -0.045 RESID 17 (S): CB 60.854 60.854 63.552 -2.698 RESID 17 (S): H 8.338 8.338 8.676 -0.338 RESID 18 (Y): N 124.591 124.591 123.067 1.524 RESID 18 (Y): C 177.996 177.996 178.007 -0.011 RESID 18 (Y): CA 59.279 59.279 60.467 -1.188 RESID 18 (Y): CB 36.345 36.345 38.017 -1.672 RESID 18 (Y): H 8.228 8.228 8.496 -0.268 RESID 19 (K): N 119.761 119.761 119.390 0.371 RESID 19 (K): C 179.841 179.841 178.464 1.377 RESID 19 (K): CA 56.083 56.083 59.198 -3.115 RESID 19 (K): CB 28.650 28.650 31.976 -3.325 RESID 19 (K): H 8.230 8.230 8.085 0.145 RESID 20 (L): N 118.077 118.077 120.073 -1.996 RESID 20 (L): C 179.654 179.654 177.851 1.803 RESID 20 (L): CA 57.978 57.978 56.990 0.988 RESID 20 (L): CB 39.438 39.438 41.766 -2.328 RESID 20 (L): H 8.534 8.534 7.715 0.819 RESID 21 (S): N 117.073 117.073 113.803 3.270 RESID 21 (S): C 178.204 178.204 176.968 1.236 RESID 21 (S): CA 60.375 60.375 60.845 -0.470 RESID 21 (S): CB 61.836 61.836 62.864 -1.028 RESID 21 (S): H 8.239 8.239 7.842 0.397 RESID 22 (Q): N 122.767 122.767 119.319 3.448 RESID 22 (Q): C 176.997 176.997 177.305 -0.308 RESID 22 (Q): CA 57.578 57.578 58.315 -0.737 RESID 22 (Q): CB 27.132 27.132 28.880 -1.748 RESID 22 (Q): H 7.632 7.632 7.569 0.063 RESID 23 (K): N 116.016 116.016 116.077 -0.061 RESID 23 (K): C 175.419 175.419 176.561 -1.142 RESID 23 (K): CA 52.943 52.943 56.420 -3.477 RESID 23 (K): CB 31.048 31.048 35.329 -4.281 RESID 23 (K): H 7.167 7.167 7.645 -0.478 RESID 24 (G): N 105.329 105.329 107.707 -2.378 RESID 24 (G): C 173.680 173.680 173.975 -0.295 RESID 24 (G): CA 44.313 44.313 43.990 0.323 RESID 24 (G): H 7.504 7.504 8.024 -0.520 RESID 25 (Y): N 119.528 119.528 116.580 2.948 RESID 25 (Y): C 174.779 174.779 175.070 -0.291 RESID 25 (Y): CA 57.761 57.761 57.841 -0.080 RESID 25 (Y): CB 39.301 39.301 37.069 2.232 RESID 25 (Y): H 7.817 7.817 7.158 0.659 RESID 26 (S): N 115.815 115.815 118.043 -2.228 RESID 26 (S): C 173.860 173.860 174.905 -1.045 RESID 26 (S): CA 56.083 56.083 59.963 -3.880 RESID 26 (S): CB 63.275 63.275 64.059 -0.784 RESID 26 (S): H 8.475 8.475 8.438 0.037 RESID 27 (W): N 126.476 126.476 123.488 2.988 RESID 27 (W): C 174.141 174.141 177.189 -3.048 RESID 27 (W): CA 58.400 58.400 61.312 -2.912 RESID 27 (W): CB 29.210 29.210 29.943 -0.733 RESID 27 (W): H 8.720 8.720 8.540 0.180 RESID 28 (S): N 114.011 114.011 111.746 2.265 RESID 28 (S): C 172.859 172.859 177.187 -4.328 RESID 28 (S): CA 66.186 66.186 60.680 5.506 RESID 28 (S): CB 61.996 61.996 62.711 -0.715 RESID 28 (S): H 8.034 8.034 8.451 -0.417 RESID 29 (Q): N 120.138 120.138 121.520 -1.382 RESID 29 (Q): C 177.250 177.250 176.981 0.269 RESID 29 (Q): CA 55.170 55.170 58.549 -3.379 RESID 29 (Q): CB 28.339 28.339 29.356 -1.017 RESID 29 (Q): H 7.323 7.323 7.471 -0.148 RESID 30 (F): N 113.775 113.775 117.061 -3.286 RESID 30 (F): C 176.814 176.814 175.412 1.402 RESID 30 (F): CA 56.163 56.163 56.153 0.010 RESID 30 (F): CB 37.840 37.840 39.906 -2.066 RESID 30 (F): H 6.778 6.778 8.207 -1.429 RESID 31 (S): N 113.941 113.941 118.113 -4.172 RESID 31 (S): C 173.487 173.487 175.034 -1.547 RESID 31 (S): CA 57.841 57.841 60.092 -2.251 RESID 31 (S): CB 63.275 63.275 63.622 -0.347 RESID 31 (S): H 7.530 7.530 7.996 -0.466 RESID 32 (D): N 122.131 122.131 118.183 3.948 RESID 32 (D): C 175.938 175.938 175.182 0.756 RESID 32 (D): CA 53.446 53.446 55.472 -2.026 RESID 32 (D): CB 39.701 39.701 39.858 -0.158 RESID 32 (D): H 8.223 8.223 8.346 -0.123 RESID 33 (V): N 118.703 118.703 112.758 5.945 RESID 33 (V): C 176.001 176.001 175.799 0.202 RESID 33 (V): CA 61.574 61.574 62.559 -0.985 RESID 33 (V): CB 31.310 31.310 32.555 -1.245 RESID 33 (V): H 7.813 7.813 7.585 0.228 RESID 34 (E): N 123.764 123.764 118.639 5.125 RESID 34 (E): C 176.340 176.340 175.571 0.769 RESID 34 (E): CA 55.523 55.523 57.242 -1.719 RESID 34 (E): CB 28.993 28.993 29.405 -0.412 RESID 34 (E): H 8.295 8.295 8.343 -0.048 RESID 35 (E): N 121.359 121.359 115.448 5.911 RESID 35 (E): C 175.838 175.838 175.094 0.744 RESID 35 (E): CA 56.163 56.163 57.459 -1.296 RESID 35 (E): CB 28.913 28.913 27.826 1.087 RESID 35 (E): H 8.017 8.017 8.645 -0.628 RESID 36 (N): N 119.106 119.106 117.379 1.727 RESID 36 (N): C 174.719 174.719 174.558 0.161 RESID 36 (N): CA 52.704 52.704 52.724 -0.020 RESID 36 (N): CB 37.680 37.680 39.733 -2.053 RESID 36 (N): H 8.355 8.355 8.175 0.180 RESID 37 (R): N 121.744 121.744 119.045 2.699 RESID 37 (R): C 176.158 176.158 174.260 1.898 RESID 37 (R): CA 55.261 55.261 57.155 -1.894 RESID 37 (R): CB 29.290 29.290 30.121 -0.831 RESID 37 (R): H 8.202 8.202 8.213 -0.011 RESID 38 (T): N 115.798 115.798 112.528 3.270 RESID 38 (T): C 174.120 174.120 173.680 0.440 RESID 38 (T): CA 61.254 61.254 61.928 -0.674 RESID 38 (T): CB 68.686 68.686 68.809 -0.123 RESID 38 (T): H 8.165 8.165 8.330 -0.165 RESID 39 (E): N 123.018 123.018 122.506 0.512 RESID 39 (E): C 175.359 175.359 175.960 -0.601 RESID 39 (E): CA 55.341 55.341 56.335 -0.994 RESID 39 (E): CB 29.050 29.050 30.404 -1.354 RESID 39 (E): H 8.286 8.286 7.923 0.363 RESID 40 (A): N 126.206 126.206 128.785 -2.579 RESID 40 (A): CA 49.587 49.587 50.537 -0.950 RESID 40 (A): CB 16.824 16.824 18.346 -1.522 RESID 40 (A): H 8.266 8.266 8.282 -0.016 RESID 42 (E): N 121.227 121.227 116.871 4.356 RESID 42 (E): C 176.857 176.857 175.559 1.298 RESID 42 (E): CA 56.322 56.322 55.483 0.840 RESID 42 (E): CB 29.233 29.233 30.500 -1.267 RESID 42 (E): H 8.449 8.449 8.635 -0.186 RESID 43 (G): N 110.018 110.018 108.511 1.507 RESID 43 (G): C 174.180 174.180 174.981 -0.801 RESID 43 (G): CA 44.496 44.496 46.697 -2.201 RESID 43 (G): H 8.404 8.404 8.931 -0.527 RESID 44 (T): N 113.043 113.043 112.488 0.555 RESID 44 (T): C 174.599 174.599 174.104 0.495 RESID 44 (T): CA 61.174 61.174 62.093 -0.919 RESID 44 (T): CB 68.766 68.766 69.633 -0.867 RESID 44 (T): H 7.960 7.960 7.716 0.244 RESID 45 (E): N 122.967 122.967 121.616 1.351 RESID 45 (E): C 177.119 177.119 175.397 1.722 RESID 45 (E): CA 56.915 56.915 56.734 0.181 RESID 45 (E): CB 28.571 28.571 29.350 -0.779 RESID 45 (E): H 8.520 8.520 8.421 0.099 RESID 46 (S): N 115.037 115.037 114.251 0.786 RESID 46 (S): C 176.105 176.105 175.269 0.836 RESID 46 (S): CA 58.240 58.240 58.044 0.196 RESID 46 (S): CB 62.236 62.236 63.073 -0.837 RESID 46 (S): H 8.044 8.044 8.308 -0.264 RESID 47 (E): N 122.848 122.848 120.324 2.524 RESID 47 (E): C 177.319 177.319 176.822 0.497 RESID 47 (E): CA 56.882 56.882 57.714 -0.832 RESID 47 (E): CB 27.155 27.155 29.623 -2.468 RESID 47 (E): H 8.455 8.455 8.047 0.408 RESID 48 (M): N 119.852 119.852 117.452 2.400 RESID 48 (M): C 176.280 176.280 174.725 1.555 RESID 48 (M): CA 55.204 55.204 55.972 -0.768 RESID 48 (M): CB 28.993 28.993 32.690 -3.697 RESID 48 (M): H 8.112 8.112 8.035 0.077 RESID 49 (E): N 121.577 121.577 123.384 -1.807 RESID 49 (E): C 175.978 175.978 175.702 0.276 RESID 49 (E): CA 55.843 55.843 56.318 -0.475 RESID 49 (E): CB 28.970 28.970 30.425 -1.455 RESID 49 (E): H 8.313 8.313 8.610 -0.297 RESID 50 (T): N 117.663 117.663 113.607 4.056 RESID 50 (T): CA 58.959 58.959 58.523 0.436 RESID 50 (T): CB 68.606 68.606 69.150 -0.544 RESID 50 (T): H 8.150 8.150 7.963 0.187 RESID 52 (S): N 115.578 115.578 119.796 -4.218 RESID 52 (S): C 174.200 174.200 174.426 -0.226 RESID 52 (S): CA 57.818 57.818 58.244 -0.426 RESID 52 (S): CB 62.613 62.613 64.371 -1.758 RESID 52 (S): H 8.273 8.273 8.722 -0.449 RESID 53 (A): N 125.481 125.481 123.730 1.751 RESID 53 (A): C 177.676 177.676 176.333 1.343 RESID 53 (A): CA 51.665 51.665 52.193 -0.528 RESID 53 (A): CB 17.783 17.783 20.039 -2.256 RESID 53 (A): H 8.198 8.198 8.415 -0.217 RESID 54 (I): N 118.586 118.586 120.268 -1.682 RESID 54 (I): C 174.277 174.277 174.633 -0.356 RESID 54 (I): CA 61.494 61.494 62.632 -1.137 RESID 54 (I): CB 37.304 37.304 37.029 0.275 RESID 54 (I): H 7.934 7.934 8.508 -0.574 RESID 55 (N): N 121.388 121.388 120.839 0.549 RESID 55 (N): C 175.159 175.159 174.756 0.403 RESID 55 (N): CA 52.646 52.646 53.983 -1.337 RESID 55 (N): CB 37.783 37.783 40.120 -2.337 RESID 55 (N): H 8.340 8.340 8.725 -0.385 RESID 56 (G): N 108.575 108.575 108.763 -0.188 RESID 56 (G): C 173.083 173.083 172.801 0.282 RESID 56 (G): CA 44.393 44.393 44.807 -0.414 RESID 56 (G): H 8.135 8.135 7.961 0.174 RESID 57 (N): N 118.964 118.964 120.334 -1.370 RESID 57 (N): CA 58.115 58.115 50.703 7.412 RESID 57 (N): CB 37.828 37.828 38.507 -0.679 RESID 57 (N): H 8.023 8.023 8.212 -0.189 RESID 59 (S): N 114.720 114.720 108.123 6.597 RESID 59 (S): C 174.182 174.182 174.094 0.088 RESID 59 (S): CA 58.217 58.217 57.586 0.631 RESID 59 (S): CB 62.133 62.133 63.382 -1.249 RESID 59 (S): H 8.196 8.196 8.178 0.018 RESID 60 (W): N 121.715 121.715 122.002 -0.287 RESID 60 (W): C 177.557 177.557 175.481 2.076 RESID 60 (W): CA 56.482 56.482 56.640 -0.158 RESID 60 (W): CB 28.274 28.274 29.097 -0.823 RESID 60 (W): H 7.739 7.739 8.495 -0.756 RESID 61 (H): N 126.423 126.423 119.960 6.463 RESID 61 (H): C 177.557 177.557 174.525 3.032 RESID 61 (H): CA 56.379 56.379 55.649 0.730 RESID 61 (H): CB 30.032 30.032 29.430 0.602 RESID 61 (H): H 7.861 7.861 7.502 0.359 RESID 62 (L): N 122.945 122.945 120.420 2.525 RESID 62 (L): C 176.717 176.717 175.770 0.947 RESID 62 (L): CA 53.982 53.982 55.128 -1.146 RESID 62 (L): CB 40.477 40.477 39.928 0.549 RESID 62 (L): H 7.807 7.807 8.043 -0.236 RESID 63 (A): N 123.850 123.850 124.942 -1.092 RESID 63 (A): C 179.954 179.954 177.178 2.776 RESID 63 (A): CA 51.448 51.448 52.953 -1.506 RESID 63 (A): CB 17.383 17.383 19.586 -2.203 RESID 63 (A): H 8.086 8.086 8.285 -0.199 RESID 64 (D): N 118.641 118.641 118.901 -0.260 RESID 64 (D): C 175.601 175.601 174.758 0.843 RESID 64 (D): CA 53.366 53.366 53.903 -0.537 RESID 64 (D): CB 39.941 39.941 40.190 -0.249 RESID 64 (D): H 8.100 8.100 8.667 -0.567 RESID 65 (S): N 116.272 116.272 115.507 0.765 RESID 65 (S): CA 55.443 55.443 55.890 -0.447 RESID 65 (S): CB 62.396 62.396 64.935 -2.539 RESID 65 (S): H 7.990 7.990 8.004 -0.014 RESID 67 (A): N 123.345 123.345 124.029 -0.684 RESID 67 (A): C 175.914 175.914 178.859 -2.945 RESID 67 (A): CA 51.528 51.528 53.598 -2.070 RESID 67 (A): CB 17.566 17.566 18.982 -1.416 RESID 67 (A): H 8.169 8.169 8.397 -0.228 RESID 68 (V): N 118.753 118.753 119.638 -0.885 RESID 68 (V): CA 61.037 61.037 63.567 -2.530 RESID 68 (V): CB 31.310 31.310 32.166 -0.856 RESID 68 (V): H 7.909 7.909 8.106 -0.197 RESID 69 (N): N 121.462 121.462 116.374 5.088 RESID 69 (N): C 175.399 175.399 174.373 1.026 RESID 69 (N): CA 52.726 52.726 53.355 -0.629 RESID 69 (N): CB 37.783 37.783 38.300 -0.517 RESID 69 (N): H 8.369 8.369 7.982 0.387 RESID 70 (G): N 109.223 109.223 109.134 0.089 RESID 70 (G): C 177.057 177.057 173.202 3.855 RESID 70 (G): CA 44.553 44.553 45.101 -0.548 RESID 70 (G): H 8.248 8.248 8.636 -0.388 RESID 71 (A): N 123.297 123.297 120.770 2.527 RESID 71 (A): C 175.459 175.459 176.208 -0.749 RESID 71 (A): CA 51.767 51.767 52.002 -0.235 RESID 71 (A): CB 17.543 17.543 20.976 -3.433 RESID 71 (A): H 8.065 8.065 8.793 -0.728 RESID 72 (T): N 112.143 112.143 113.213 -1.070 RESID 72 (T): C 174.999 174.999 173.944 1.055 RESID 72 (T): CA 61.094 61.094 61.844 -0.750 RESID 72 (T): CB 68.766 68.766 69.964 -1.198 RESID 72 (T): H 8.024 8.024 8.389 -0.365 RESID 73 (G): N 110.366 110.366 113.051 -2.685 RESID 73 (G): C 177.297 177.297 175.476 1.821 RESID 73 (G): CA 44.473 44.473 44.686 -0.213 RESID 73 (G): H 8.227 8.227 8.664 -0.437 RESID 74 (H): N 117.513 117.513 120.183 -2.670 RESID 74 (H): C 177.414 177.414 176.082 1.332 RESID 74 (H): CA 58.006 58.006 57.509 0.497 RESID 74 (H): CB 27.155 27.155 29.846 -2.691 RESID 74 (H): H 7.853 7.853 8.246 -0.393 RESID 75 (S): N 116.418 116.418 115.261 1.157 RESID 75 (S): C 175.832 175.832 176.582 -0.750 RESID 75 (S): CA 60.514 60.514 60.399 0.115 RESID 75 (S): CB 62.156 62.156 62.247 -0.091 RESID 75 (S): H 8.169 8.169 8.082 0.087 RESID 76 (S): N 117.428 117.428 116.423 1.005 RESID 76 (S): C 176.360 176.360 176.037 0.323 RESID 76 (S): CA 60.398 60.398 60.020 0.378 RESID 76 (S): CB 61.676 61.676 63.216 -1.540 RESID 76 (S): H 8.253 8.253 7.728 0.525 RESID 77 (S): N 116.656 116.656 116.950 -0.294 RESID 77 (S): C 174.420 174.420 175.116 -0.696 RESID 77 (S): CA 58.160 58.160 60.060 -1.900 RESID 77 (S): CB 62.156 62.156 63.973 -1.817 RESID 77 (S): H 8.240 8.240 7.973 0.267 RESID 78 (L): N 123.323 123.323 120.924 2.399 RESID 78 (L): C 176.960 176.960 175.369 1.591 RESID 78 (L): CA 54.484 54.484 56.459 -1.975 RESID 78 (L): CB 40.877 40.877 41.087 -0.210 RESID 78 (L): H 8.125 8.125 7.642 0.483 RESID 79 (D): N 120.229 120.229 117.536 2.693 RESID 79 (D): C 175.698 175.698 177.264 -1.566 RESID 79 (D): CA 53.685 53.685 54.529 -0.844 RESID 79 (D): CB 40.260 40.260 41.890 -1.630 RESID 79 (D): H 8.080 8.080 8.469 -0.389 RESID 80 (A): N 124.162 124.162 123.485 0.677 RESID 80 (A): C 174.240 174.240 176.873 -2.633 RESID 80 (A): CA 51.745 51.745 54.111 -2.366 RESID 80 (A): CB 17.783 17.783 17.900 -0.117 RESID 80 (A): H 8.021 8.021 8.239 -0.218 RESID 81 (R): N 119.064 119.064 119.530 -0.466 RESID 81 (R): C 175.961 175.961 175.139 0.822 RESID 81 (R): CA 60.398 60.398 56.413 3.985 RESID 81 (R): CB 31.390 31.390 28.833 2.557 RESID 81 (R): H 7.988 7.988 8.318 -0.330 RESID 82 (E): N 121.381 121.381 121.669 -0.288 RESID 82 (E): C 175.858 175.858 175.481 0.377 RESID 82 (E): CA 55.843 55.843 56.344 -0.501 RESID 82 (E): CB 28.993 28.993 29.839 -0.846 RESID 82 (E): H 8.269 8.269 8.416 -0.147 RESID 83 (V): N 122.576 122.576 116.424 6.152 RESID 83 (V): C 176.340 176.340 174.655 1.685 RESID 83 (V): CA 61.197 61.197 60.124 1.073 RESID 83 (V): CB 29.392 29.392 34.969 -5.577 RESID 83 (V): H 8.664 8.664 7.965 0.699 RESID 84 (I): N 125.510 125.510 122.604 2.906 RESID 84 (I): CA 57.738 57.738 59.947 -2.209 RESID 84 (I): CB 37.121 37.121 37.849 -0.728 RESID 84 (I): H 8.282 8.282 8.631 -0.349 RESID 86 (M): N 121.740 121.740 116.739 5.001 RESID 86 (M): C 174.882 174.882 175.701 -0.819 RESID 86 (M): CA 55.580 55.580 54.483 1.097 RESID 86 (M): CB 28.890 28.890 34.712 -5.822 RESID 86 (M): H 8.264 8.264 8.427 -0.163 RESID 87 (A): N 124.732 124.732 122.101 2.631 RESID 87 (A): C 175.941 175.941 176.721 -0.780 RESID 87 (A): CA 49.850 49.850 52.748 -2.898 RESID 87 (A): CB 17.566 17.566 19.339 -1.773 RESID 87 (A): H 8.079 8.079 8.246 -0.167 RESID 88 (A): N 121.664 121.664 121.491 0.173 RESID 88 (A): C 177.523 177.523 177.964 -0.441 RESID 88 (A): CA 56.151 56.151 52.545 3.606 RESID 88 (A): CB 17.463 17.463 17.405 0.058 RESID 88 (A): H 7.951 7.951 8.104 -0.153 RESID 89 (V): N 119.415 119.415 118.539 0.876 RESID 89 (V): C 176.857 176.857 176.472 0.385 RESID 89 (V): CA 61.836 61.836 64.236 -2.400 RESID 89 (V): CB 31.071 31.071 30.678 0.393 RESID 89 (V): H 8.161 8.161 8.479 -0.318 RESID 90 (K): N 121.221 121.221 115.775 5.446 RESID 90 (K): C 175.559 175.559 177.950 -2.391 RESID 90 (K): CA 56.083 56.083 57.209 -1.126 RESID 90 (K): CB 28.913 28.913 32.503 -3.590 RESID 90 (K): H 8.529 8.529 8.007 0.522 RESID 91 (Q): N 115.879 115.879 120.763 -4.884 RESID 91 (Q): C 176.950 176.950 177.997 -1.047 RESID 91 (Q): CA 57.921 57.921 58.889 -0.967 RESID 91 (Q): CB 27.235 27.235 28.789 -1.554 RESID 91 (Q): H 7.973 7.973 7.487 0.486 RESID 92 (A): N 119.538 119.538 121.817 -2.279 RESID 92 (A): C 179.537 179.537 179.156 0.381 RESID 92 (A): CA 54.245 54.245 54.831 -0.586 RESID 92 (A): CB 16.767 16.767 18.475 -1.708 RESID 92 (A): H 7.661 7.661 7.640 0.021 RESID 93 (L): N 120.236 120.236 117.577 2.659 RESID 93 (L): C 179.075 179.075 178.725 0.350 RESID 93 (L): CA 57.787 57.787 57.793 -0.006 RESID 93 (L): CB 40.557 40.557 41.302 -0.745 RESID 93 (L): H 8.544 8.544 8.220 0.324 RESID 94 (R): N 118.361 118.361 120.284 -1.923 RESID 94 (R): C 178.396 178.396 178.332 0.064 RESID 94 (R): CA 59.736 59.736 59.871 -0.135 RESID 94 (R): CB 28.091 28.091 29.967 -1.876 RESID 94 (R): H 8.057 8.057 7.803 0.254 RESID 95 (E): N 115.851 115.851 119.679 -3.828 RESID 95 (E): C 179.794 179.794 178.686 1.108 RESID 95 (E): CA 58.217 58.217 59.577 -1.360 RESID 95 (E): CB 28.091 28.091 29.702 -1.611 RESID 95 (E): H 7.737 7.737 7.758 -0.021 RESID 96 (A): N 122.958 122.958 120.966 1.992 RESID 96 (A): C 181.313 181.313 180.032 1.281 RESID 96 (A): CA 54.302 54.302 55.002 -0.700 RESID 96 (A): CB 17.703 17.703 18.508 -0.805 RESID 96 (A): H 8.824 8.824 7.871 0.953 RESID 97 (G): N 108.363 108.363 106.561 1.802 RESID 97 (G): C 178.177 178.177 176.041 2.136 RESID 97 (G): CA 45.991 45.991 47.171 -1.180 RESID 97 (G): H 9.088 9.088 8.259 0.829 RESID 98 (D): N 122.197 122.197 122.095 0.102 RESID 98 (D): C 178.715 178.715 178.038 0.677 RESID 98 (D): CA 57.019 57.019 57.375 -0.356 RESID 98 (D): CB 38.479 38.479 40.907 -2.428 RESID 98 (D): H 8.102 8.102 8.057 0.045 RESID 99 (E): N 120.103 120.103 119.715 0.388 RESID 99 (E): C 179.513 179.513 179.337 0.176 RESID 99 (E): CA 53.752 53.752 59.434 -5.682 RESID 99 (E): CB 28.491 28.491 29.585 -1.095 RESID 99 (E): H 8.115 8.115 7.620 0.495 RESID 100 (F): N 120.218 120.218 117.899 2.319 RESID 100 (F): C 178.618 178.618 178.021 0.597 RESID 100 (F): CA 57.460 57.460 60.942 -3.482 RESID 100 (F): CB 40.336 40.336 38.968 1.368 RESID 100 (F): H 8.535 8.535 7.786 0.749 RESID 101 (E): N 117.531 117.531 121.584 -4.053 RESID 101 (E): C 177.339 177.339 179.065 -1.726 RESID 101 (E): CA 57.601 57.601 59.861 -2.260 RESID 101 (E): CB 28.593 28.593 29.671 -1.078 RESID 101 (E): H 8.032 8.032 8.222 -0.190 RESID 102 (L): N 116.641 116.641 118.252 -1.611 RESID 102 (L): CA 56.588 56.588 57.482 -0.894 RESID 102 (L): CB 40.773 40.773 41.949 -1.176 RESID 102 (L): H 7.369 7.369 8.105 -0.736 RESID 103 (R): N 115.854 115.854 119.937 -4.083 RESID 103 (R): C 177.605 177.605 178.447 -0.842 RESID 103 (R): CA 58.987 58.987 58.581 0.406 RESID 103 (R): CB 31.150 31.150 30.398 0.752 RESID 103 (R): H 7.472 7.472 7.638 -0.166 RESID 104 (Y): N 119.078 119.078 120.899 -1.821 RESID 104 (Y): C 174.962 174.962 176.719 -1.757 RESID 104 (Y): CA 60.841 60.841 58.957 1.884 RESID 104 (Y): CB 36.628 36.628 38.255 -1.627 RESID 104 (Y): H 7.904 7.904 8.410 -0.506 RESID 105 (R): N 119.378 119.378 119.095 0.283 RESID 105 (R): C 178.395 178.395 177.716 0.679 RESID 105 (R): CA 57.921 57.921 58.719 -0.798 RESID 105 (R): CB 27.794 27.794 29.724 -1.930 RESID 105 (R): H 7.195 7.195 7.685 -0.490 RESID 106 (R): N 118.875 118.875 118.642 0.233 RESID 106 (R): C 177.257 177.257 176.739 0.518 RESID 106 (R): CA 56.915 56.915 57.559 -0.644 RESID 106 (R): CB 27.554 27.554 30.595 -3.041 RESID 106 (R): H 8.452 8.452 7.548 0.904 RESID 107 (A): N 121.864 121.864 119.981 1.883 RESID 107 (A): C 175.701 175.701 176.229 -0.528 RESID 107 (A): CA 54.644 54.644 53.032 1.612 RESID 107 (A): CB 17.063 17.063 17.039 0.024 RESID 107 (A): H 7.839 7.839 7.778 0.061 RESID 108 (F): N 121.984 121.984 115.075 6.909 RESID 108 (F): C 174.982 174.982 175.763 -0.781 RESID 108 (F): CA 57.042 57.042 55.860 1.182 RESID 108 (F): CB 39.838 39.838 39.150 0.688 RESID 108 (F): H 8.392 8.392 8.199 0.193 RESID 109 (S): N 114.585 114.585 117.678 -3.093 RESID 109 (S): C 175.421 175.421 175.735 -0.314 RESID 109 (S): CA 55.044 55.044 58.350 -3.306 RESID 109 (S): CB 63.241 63.241 64.159 -0.918 RESID 109 (S): H 7.810 7.810 7.786 0.024 RESID 110 (D): N 119.725 119.725 121.547 -1.822 RESID 110 (D): C 178.196 178.196 178.103 0.093 RESID 110 (D): CA 55.980 55.980 55.640 0.340 RESID 110 (D): CB 37.840 37.840 40.554 -2.714 RESID 110 (D): H 8.380 8.380 8.781 -0.401 RESID 111 (L): N 120.827 120.827 120.984 -0.157 RESID 111 (L): C 178.804 178.804 178.520 0.284 RESID 111 (L): CA 57.099 57.099 57.538 -0.439 RESID 111 (L): CB 40.797 40.797 41.661 -0.864 RESID 111 (L): H 7.783 7.783 7.902 -0.119 RESID 112 (T): N 109.101 109.101 113.065 -3.964 RESID 112 (T): C 177.157 177.157 175.742 1.415 RESID 112 (T): CA 64.690 64.690 66.206 -1.516 RESID 112 (T): CB 67.407 67.407 68.805 -1.398 RESID 112 (T): H 8.331 8.331 7.665 0.666 RESID 113 (S): N 115.811 115.811 114.962 0.849 RESID 113 (S): C 175.319 175.319 175.272 0.047 RESID 113 (S): CA 59.736 59.736 59.587 0.149 RESID 113 (S): CB 62.213 62.213 63.176 -0.963 RESID 113 (S): H 7.645 7.645 7.659 -0.014 RESID 114 (Q): N 118.421 118.421 119.904 -1.483 RESID 114 (Q): C 175.978 175.978 176.822 -0.844 RESID 114 (Q): CA 56.459 56.459 58.037 -1.578 RESID 114 (Q): CB 28.011 28.011 29.930 -1.919 RESID 114 (Q): H 7.614 7.614 8.031 -0.417 RESID 115 (L): N 118.236 118.236 118.661 -0.425 RESID 115 (L): C 176.198 176.198 176.105 0.093 RESID 115 (L): CA 54.804 54.804 55.586 -0.782 RESID 115 (L): CB 42.555 42.555 44.055 -1.500 RESID 115 (L): H 7.383 7.383 7.952 -0.569 RESID 116 (H): N 119.694 119.694 114.901 4.793 RESID 116 (H): C 174.122 174.122 176.000 -1.878 RESID 116 (H): CA 56.379 56.379 56.313 0.066 RESID 116 (H): CB 28.251 28.251 27.568 0.683 RESID 116 (H): H 8.158 8.158 7.503 0.655 RESID 117 (I): N 122.347 122.347 112.375 9.972 RESID 117 (I): C 176.377 176.377 177.202 -0.825 RESID 117 (I): CA 60.717 60.717 63.270 -2.553 RESID 117 (I): CB 37.224 37.224 37.309 -0.085 RESID 117 (I): H 8.658 8.658 8.363 0.295 RESID 118 (T): N 115.798 115.798 114.968 0.830 RESID 118 (T): CA 57.921 57.921 65.291 -7.370 RESID 118 (T): CB 63.434 63.434 67.565 -4.131 RESID 118 (T): H 8.227 8.227 8.268 -0.041 RESID 120 (G): N 109.574 109.574 114.063 -4.489 RESID 120 (G): C 180.495 180.495 175.155 5.340 RESID 120 (G): CA 44.393 44.393 45.097 -0.704 RESID 120 (G): H 8.429 8.429 8.330 0.099 RESID 121 (T): N 113.419 113.419 115.322 -1.903 RESID 121 (T): C 178.096 178.096 176.052 2.044 RESID 121 (T): CA 62.041 62.041 64.473 -2.432 RESID 121 (T): CB 63.994 63.994 68.962 -4.968 RESID 121 (T): H 7.774 7.774 8.380 -0.606 RESID 122 (A): N 121.876 121.876 124.030 -2.154 RESID 122 (A): C 177.397 177.397 178.426 -1.029 RESID 122 (A): CA 52.624 52.624 53.610 -0.986 RESID 122 (A): CB 18.525 18.525 19.096 -0.571 RESID 122 (A): H 7.944 7.944 7.828 0.116 RESID 123 (Y): N 120.931 120.931 117.974 2.957 RESID 123 (Y): C 176.060 176.060 177.460 -1.400 RESID 123 (Y): CA 60.055 60.055 61.063 -1.008 RESID 123 (Y): CB 36.482 36.482 37.485 -1.003 RESID 123 (Y): H 8.748 8.748 9.103 -0.355 RESID 124 (Q): N 115.002 115.002 119.679 -4.677 RESID 124 (Q): C 178.098 178.098 178.432 -0.334 RESID 124 (Q): CA 58.640 58.640 59.391 -0.751 RESID 124 (Q): CB 26.516 26.516 28.083 -1.567 RESID 124 (Q): H 8.454 8.454 8.033 0.421 RESID 125 (S): N 114.135 114.135 115.224 -1.089 RESID 125 (S): C 179.557 179.557 175.796 3.761 RESID 125 (S): CA 61.357 61.357 61.272 0.085 RESID 125 (S): CB 61.357 61.357 63.666 -2.309 RESID 125 (S): H 7.283 7.283 7.850 -0.567 RESID 126 (F): N 113.327 113.327 123.661 -10.334 RESID 126 (F): C 174.879 174.879 176.560 -1.681 RESID 126 (F): CA 61.117 61.117 60.056 1.061 RESID 126 (F): CB 37.703 37.703 37.706 -0.003 RESID 126 (F): H 6.606 6.606 7.442 -0.836 RESID 127 (E): N 119.398 119.398 119.218 0.180 RESID 127 (E): C 176.857 176.857 178.443 -1.586 RESID 127 (E): CA 58.058 58.058 59.813 -1.755 RESID 127 (E): CB 28.890 28.890 29.041 -0.151 RESID 127 (E): H 8.546 8.546 8.562 -0.016 RESID 128 (Q): N 114.754 114.754 118.206 -3.452 RESID 128 (Q): C 178.356 178.356 178.424 -0.068 RESID 128 (Q): CA 58.080 58.080 58.367 -0.286 RESID 128 (Q): CB 26.995 26.995 28.834 -1.839 RESID 128 (Q): H 7.525 7.525 7.344 0.181 RESID 129 (V): N 118.194 118.194 120.393 -2.199 RESID 129 (V): C 177.756 177.756 178.299 -0.543 RESID 129 (V): CA 65.090 65.090 66.146 -1.056 RESID 129 (V): CB 30.249 30.249 30.779 -0.530 RESID 129 (V): H 7.036 7.036 7.603 -0.567 RESID 130 (V): N 119.459 119.459 119.299 0.160 RESID 130 (V): C 177.714 177.714 177.367 0.347 RESID 130 (V): CA 65.409 65.409 66.089 -0.680 RESID 130 (V): CB 29.472 29.472 30.358 -0.886 RESID 130 (V): H 7.831 7.831 8.018 -0.187 RESID 131 (N): N 117.212 117.212 118.748 -1.536 RESID 131 (N): C 178.775 178.775 177.336 1.439 RESID 131 (N): CA 54.644 54.644 56.794 -2.150 RESID 131 (N): CB 36.265 36.265 38.528 -2.263 RESID 131 (N): H 8.374 8.374 8.110 0.264 RESID 132 (E): N 118.393 118.393 119.290 -0.897 RESID 132 (E): C 179.097 179.097 178.067 1.030 RESID 132 (E): CA 57.978 57.978 58.199 -0.221 RESID 132 (E): CB 27.372 27.372 29.258 -1.886 RESID 132 (E): H 7.226 7.226 8.010 -0.784 RESID 133 (L): N 120.835 120.835 118.980 1.855 RESID 133 (L): C 178.016 178.016 176.490 1.526 RESID 133 (L): CA 56.802 56.802 56.513 0.289 RESID 133 (L): CB 39.781 39.781 42.470 -2.689 RESID 133 (L): H 7.467 7.467 7.057 0.410 RESID 134 (F): N 112.847 112.847 116.075 -3.228 RESID 134 (F): C 176.258 176.258 177.138 -0.880 RESID 134 (F): CA 56.539 56.539 56.166 0.374 RESID 134 (F): CB 37.863 37.863 40.599 -2.736 RESID 134 (F): H 6.926 6.926 8.298 -1.372 RESID 135 (R): N 123.664 123.664 121.637 2.027 RESID 135 (R): C 176.957 176.957 176.454 0.503 RESID 135 (R): CA 58.937 58.937 58.912 0.025 RESID 135 (R): CB 28.011 28.011 29.992 -1.981 RESID 135 (R): H 7.144 7.144 7.809 -0.665 RESID 136 (D): N 116.448 116.448 115.097 1.351 RESID 136 (D): C 175.339 175.339 175.468 -0.129 RESID 136 (D): CA 53.343 53.343 53.598 -0.255 RESID 136 (D): CB 39.598 39.598 42.090 -2.492 RESID 136 (D): H 8.607 8.607 8.013 0.594 RESID 137 (G): N 108.506 108.506 108.638 -0.132 RESID 137 (G): C 172.324 172.324 173.217 -0.893 RESID 137 (G): CA 42.795 42.795 45.237 -2.442 RESID 137 (G): H 7.468 7.468 7.812 -0.344 RESID 138 (V): N 120.519 120.519 123.850 -3.331 RESID 138 (V): C 174.160 174.160 173.546 0.614 RESID 138 (V): CA 61.893 61.893 61.629 0.264 RESID 138 (V): CB 30.808 30.808 31.361 -0.553 RESID 138 (V): H 8.181 8.181 7.507 0.674 RESID 139 (N): N 115.573 115.573 125.023 -9.450 RESID 139 (N): C 174.959 174.959 175.870 -0.911 RESID 139 (N): CA 51.025 51.025 53.456 -2.431 RESID 139 (N): CB 38.639 38.639 39.492 -0.853 RESID 139 (N): H 6.261 6.261 8.519 -2.258 RESID 140 (W): N 118.231 118.231 124.888 -6.657 RESID 140 (W): C 177.976 177.976 177.839 0.137 RESID 140 (W): CA 60.135 60.135 58.955 1.180 RESID 140 (W): CB 29.609 29.609 28.915 0.694 RESID 140 (W): H 8.413 8.413 8.458 -0.045 RESID 141 (G): N 106.238 106.238 107.773 -1.535 RESID 141 (G): C 177.297 177.297 175.753 1.544 RESID 141 (G): CA 46.471 46.471 46.283 0.188 RESID 141 (G): H 8.494 8.494 8.533 -0.039 RESID 142 (R): N 121.156 121.156 122.824 -1.668 RESID 142 (R): C 177.457 177.457 177.901 -0.444 RESID 142 (R): CA 57.498 57.498 58.607 -1.109 RESID 142 (R): CB 29.609 29.609 30.240 -0.631 RESID 142 (R): H 8.104 8.104 7.474 0.630 RESID 143 (I): N 120.888 120.888 120.046 0.842 RESID 143 (I): C 177.756 177.756 176.666 1.090 RESID 143 (I): CA 65.889 65.889 65.074 0.815 RESID 143 (I): CB 35.603 35.603 37.979 -2.376 RESID 143 (I): H 7.696 7.696 8.685 -0.989 RESID 144 (V): N 120.958 120.958 118.670 2.288 RESID 144 (V): C 177.557 177.557 177.618 -0.061 RESID 144 (V): CA 67.088 67.088 65.523 1.565 RESID 144 (V): CB 30.089 30.089 30.834 -0.745 RESID 144 (V): H 8.229 8.229 7.304 0.925 RESID 145 (A): N 121.229 121.229 123.478 -2.249 RESID 145 (A): C 177.999 177.999 179.468 -1.469 RESID 145 (A): CA 54.062 54.062 54.999 -0.937 RESID 145 (A): CB 16.983 16.983 18.117 -1.135 RESID 145 (A): H 7.579 7.579 7.781 -0.202 RESID 146 (F): N 119.338 119.338 116.460 2.878 RESID 146 (F): C 179.432 179.432 177.907 1.525 RESID 146 (F): CA 61.169 61.169 59.448 1.721 RESID 146 (F): CB 37.863 37.863 38.257 -0.394 RESID 146 (F): H 7.985 7.985 8.384 -0.399 RESID 147 (F): N 119.900 119.900 119.990 -0.090 RESID 147 (F): C 177.399 177.399 177.880 -0.481 RESID 147 (F): CA 59.119 59.119 61.782 -2.663 RESID 147 (F): CB 39.438 39.438 38.492 0.946 RESID 147 (F): H 7.824 7.824 8.384 -0.560 RESID 148 (S): N 114.725 114.725 115.933 -1.208 RESID 148 (S): C 177.357 177.357 176.504 0.853 RESID 148 (S): CA 63.115 63.115 62.347 0.768 RESID 148 (S): CB 61.893 61.893 62.721 -0.828 RESID 148 (S): H 8.423 8.423 8.292 0.131 RESID 149 (F): N 124.361 124.361 121.205 3.156 RESID 149 (F): C 176.338 176.338 177.949 -1.611 RESID 149 (F): CA 59.336 59.336 60.267 -0.932 RESID 149 (F): CB 37.281 37.281 38.555 -1.274 RESID 149 (F): H 9.097 9.097 7.911 1.186 RESID 150 (G): N 105.935 105.935 106.221 -0.286 RESID 150 (G): C 176.398 176.398 175.782 0.616 RESID 150 (G): CA 47.030 47.030 46.051 0.979 RESID 150 (G): H 7.937 7.937 8.012 -0.075 RESID 151 (G): N 107.449 107.449 108.846 -1.397 RESID 151 (G): C 174.300 174.300 175.312 -1.012 RESID 151 (G): CA 46.950 46.950 45.375 1.575 RESID 151 (G): H 8.803 8.803 8.040 0.763 RESID 152 (A): N 124.384 124.384 125.613 -1.229 RESID 152 (A): C 177.636 177.636 178.934 -1.298 RESID 152 (A): CA 54.142 54.142 54.335 -0.193 RESID 152 (A): CB 17.063 17.063 18.330 -1.267 RESID 152 (A): H 8.232 8.232 8.184 0.048 RESID 153 (L): N 118.871 118.871 117.909 0.962 RESID 153 (L): C 179.937 179.937 177.688 2.249 RESID 153 (L): CA 56.588 56.588 57.735 -1.147 RESID 153 (L): CB 40.660 40.660 41.229 -0.569 RESID 153 (L): H 8.159 8.159 7.347 0.812 RESID 154 (C): N 118.554 118.554 117.040 1.514 RESID 154 (C): C 177.332 177.332 176.010 1.322 RESID 154 (C): CA 60.296 60.296 61.926 -1.630 RESID 154 (C): CB 25.237 25.237 26.486 -1.249 RESID 154 (C): H 8.049 8.049 7.618 0.431 RESID 155 (V): N 118.474 118.474 119.628 -1.154 RESID 155 (V): C 175.723 175.723 178.272 -2.549 RESID 155 (V): CA 66.129 66.129 66.048 0.081 RESID 155 (V): CB 30.728 30.728 31.084 -0.356 RESID 155 (V): H 8.016 8.016 7.267 0.749 RESID 156 (E): N 119.114 119.114 120.046 -0.932 RESID 156 (E): C 178.036 178.036 178.801 -0.765 RESID 156 (E): CA 61.278 61.278 59.279 1.999 RESID 156 (E): CB 27.452 27.452 29.839 -2.387 RESID 156 (E): H 8.025 8.025 7.810 0.215 RESID 157 (S): N 113.391 113.391 115.409 -2.018 RESID 157 (S): C 175.299 175.299 177.121 -1.822 RESID 157 (S): CA 62.373 62.373 61.983 0.390 RESID 157 (S): CB 60.854 60.854 63.262 -2.408 RESID 157 (S): H 7.629 7.629 8.518 -0.889 RESID 158 (V): N 120.493 120.493 116.588 3.905 RESID 158 (V): C 173.977 173.977 177.610 -3.633 RESID 158 (V): CA 65.729 65.729 66.256 -0.527 RESID 158 (V): CB 29.609 29.609 31.044 -1.435 RESID 158 (V): H 7.374 7.374 7.678 -0.304 RESID 159 (D): N 123.215 123.215 118.063 5.152 RESID 159 (D): C 177.696 177.696 176.746 0.950 RESID 159 (D): CA 56.619 56.619 55.624 0.995 RESID 159 (D): CB 39.918 39.918 40.833 -0.915 RESID 159 (D): H 8.309 8.309 7.640 0.669 RESID 160 (K): N 115.648 115.648 117.981 -2.333 RESID 160 (K): C 174.839 174.839 176.626 -1.787 RESID 160 (K): CA 55.101 55.101 57.592 -2.491 RESID 160 (K): CB 30.488 30.488 33.584 -3.096 RESID 160 (K): H 7.541 7.541 7.657 -0.116 RESID 161 (E): N 113.911 113.911 118.866 -4.955 RESID 161 (E): C 175.781 175.781 175.936 -0.155 RESID 161 (E): CA 56.779 56.779 56.691 0.088 RESID 161 (E): CB 25.054 25.054 31.505 -6.451 RESID 161 (E): H 7.842 7.842 7.809 0.033 RESID 162 (M): N 118.882 118.882 119.467 -0.585 RESID 162 (M): C 176.597 176.597 174.340 2.257 RESID 162 (M): CA 52.646 52.646 55.648 -3.002 RESID 162 (M): CB 30.488 30.488 32.858 -2.370 RESID 162 (M): H 8.420 8.420 8.427 -0.007 RESID 163 (Q): N 119.366 119.366 115.446 3.920 RESID 163 (Q): C 177.397 177.397 175.207 2.190 RESID 163 (Q): CA 59.176 59.176 56.904 2.272 RESID 163 (Q): CB 26.093 26.093 26.370 -0.277 RESID 163 (Q): H 8.615 8.615 8.055 0.560 RESID 164 (V): N 116.957 116.957 118.424 -1.467 RESID 164 (V): C 175.459 175.459 176.341 -0.882 RESID 164 (V): CA 62.852 62.852 64.048 -1.196 RESID 164 (V): CB 30.089 30.089 31.872 -1.783 RESID 164 (V): H 7.938 7.938 8.431 -0.493 RESID 165 (L): N 117.124 117.124 118.881 -1.757 RESID 165 (L): C 177.714 177.714 178.828 -1.114 RESID 165 (L): CA 55.683 55.683 57.099 -1.416 RESID 165 (L): CB 39.678 39.678 40.898 -1.220 RESID 165 (L): H 7.741 7.741 7.879 -0.138 RESID 166 (V): N 119.434 119.434 119.414 0.020 RESID 166 (V): C 176.817 176.817 177.381 -0.564 RESID 166 (V): CA 66.848 66.848 66.070 0.778 RESID 166 (V): CB 29.370 29.370 31.776 -2.406 RESID 166 (V): H 7.342 7.342 8.635 -1.293 RESID 167 (S): N 110.775 110.775 114.677 -3.902 RESID 167 (S): C 176.737 176.737 176.285 0.452 RESID 167 (S): CA 60.215 60.215 62.347 -2.132 RESID 167 (S): CB 61.654 61.654 62.867 -1.213 RESID 167 (S): H 8.099 8.099 7.773 0.326 RESID 168 (R): N 122.916 122.916 122.710 0.206 RESID 168 (R): C 175.439 175.439 178.594 -3.155 RESID 168 (R): CA 60.615 60.615 58.803 1.812 RESID 168 (R): CB 28.011 28.011 29.827 -1.816 RESID 168 (R): H 6.596 6.596 7.438 -0.842 RESID 169 (I): N 118.335 118.335 120.696 -2.361 RESID 169 (I): C 177.779 177.779 177.757 0.022 RESID 169 (I): CA 64.131 64.131 65.475 -1.344 RESID 169 (I): CB 36.961 36.961 37.956 -0.995 RESID 169 (I): H 7.928 7.928 8.555 -0.627 RESID 170 (A): N 119.271 119.271 121.770 -2.499 RESID 170 (A): C 179.195 179.195 179.405 -0.210 RESID 170 (A): CA 53.902 53.902 55.420 -1.518 RESID 170 (A): CB 16.824 16.824 18.021 -1.197 RESID 170 (A): H 7.672 7.672 8.660 -0.988 RESID 171 (A): N 120.393 120.393 120.900 -0.507 RESID 171 (A): C 180.833 180.833 178.833 2.000 RESID 171 (A): CA 54.142 54.142 54.976 -0.834 RESID 171 (A): CB 16.504 16.504 18.371 -1.867 RESID 171 (A): H 7.258 7.258 7.937 -0.679 RESID 172 (W): N 121.501 121.501 119.788 1.713 RESID 172 (W): C 179.350 179.350 178.631 0.719 RESID 172 (W): CA 57.019 57.019 59.802 -2.783 RESID 172 (W): CB 27.292 27.292 29.767 -2.475 RESID 172 (W): H 8.936 8.936 7.913 1.023 RESID 173 (M): N 117.211 117.211 119.303 -2.092 RESID 173 (M): C 176.158 176.158 178.531 -2.373 RESID 173 (M): CA 60.238 60.238 58.550 1.688 RESID 173 (M): CB 28.833 28.833 32.015 -3.182 RESID 173 (M): H 8.885 8.885 8.995 -0.110 RESID 174 (A): N 120.901 120.901 119.854 1.047 RESID 174 (A): C 178.875 178.875 179.845 -0.970 RESID 174 (A): CA 54.861 54.861 55.463 -0.602 RESID 174 (A): CB 16.687 16.687 17.992 -1.305 RESID 174 (A): H 8.206 8.206 8.124 0.082 RESID 175 (T): N 116.591 116.591 116.916 -0.325 RESID 175 (T): C 174.782 174.782 176.634 -1.852 RESID 175 (T): CA 66.209 66.209 66.620 -0.410 RESID 175 (T): CB 68.046 68.046 69.185 -1.139 RESID 175 (T): H 8.530 8.530 7.526 1.004 RESID 176 (Y): N 123.375 123.375 123.341 0.034 RESID 176 (Y): C 179.255 179.255 177.318 1.937 RESID 176 (Y): CA 62.373 62.373 61.033 1.340 RESID 176 (Y): CB 37.863 37.863 38.629 -0.766 RESID 176 (Y): H 8.822 8.822 8.621 0.201 RESID 177 (L): N 119.511 119.511 119.616 -0.105 RESID 177 (L): C 177.979 177.979 178.444 -0.465 RESID 177 (L): CA 58.457 58.457 58.651 -0.194 RESID 177 (L): CB 41.276 41.276 41.869 -0.593 RESID 177 (L): H 8.759 8.759 8.822 -0.063 RESID 178 (N): N 117.233 117.233 115.925 1.308 RESID 178 (N): C 176.021 176.021 177.108 -1.087 RESID 178 (N): CA 55.843 55.843 55.300 0.543 RESID 178 (N): CB 38.103 38.103 38.547 -0.444 RESID 178 (N): H 8.333 8.333 7.769 0.564 RESID 179 (D): N 115.264 115.264 120.498 -5.234 RESID 179 (D): C 177.557 177.557 176.639 0.918 RESID 179 (D): CA 55.900 55.900 57.234 -1.334 RESID 179 (D): CB 39.279 39.279 41.588 -2.309 RESID 179 (D): H 8.451 8.451 8.100 0.351 RESID 180 (H): N 111.728 111.728 112.966 -1.238 RESID 180 (H): C 175.479 175.479 174.803 0.676 RESID 180 (H): CA 55.421 55.421 55.897 -0.476 RESID 180 (H): CB 29.609 29.609 31.001 -1.392 RESID 180 (H): H 8.073 8.073 7.571 0.502 RESID 181 (L): N 116.833 116.833 120.566 -3.733 RESID 181 (L): C 176.160 176.160 177.649 -1.489 RESID 181 (L): CA 55.021 55.021 55.797 -0.777 RESID 181 (L): CB 41.756 41.756 42.258 -0.502 RESID 181 (L): H 7.183 7.183 7.633 -0.450 RESID 182 (E): N 121.364 121.364 122.415 -1.051 RESID 182 (E): CA 61.014 61.014 61.014 0.000 RESID 182 (E): CB 25.956 25.956 28.256 -2.300 RESID 182 (E): H 8.596 8.596 8.208 0.388 RESID 184 (W): N 117.804 117.804 119.100 -1.296 RESID 184 (W): C 179.217 179.217 178.710 0.507 RESID 184 (W): CA 65.672 65.672 58.948 6.724 RESID 184 (W): CB 29.073 29.073 29.967 -0.894 RESID 184 (W): H 7.070 7.070 7.324 -0.254 RESID 185 (I): N 121.825 121.825 119.195 2.630 RESID 185 (I): C 178.655 178.655 177.842 0.813 RESID 185 (I): CA 65.272 65.272 65.457 -0.185 RESID 185 (I): CB 35.945 35.945 37.792 -1.847 RESID 185 (I): H 8.396 8.396 8.340 0.056 RESID 186 (Q): N 116.489 116.489 118.671 -2.182 RESID 186 (Q): C 179.035 179.035 178.204 0.831 RESID 186 (Q): CA 57.818 57.818 58.735 -0.917 RESID 186 (Q): CB 26.813 26.813 27.502 -0.689 RESID 186 (Q): H 8.374 8.374 8.066 0.308 RESID 187 (E): N 118.764 118.764 120.747 -1.983 RESID 187 (E): C 176.458 176.458 177.644 -1.186 RESID 187 (E): CA 57.019 57.019 58.924 -1.905 RESID 187 (E): CB 28.411 28.411 29.794 -1.383 RESID 187 (E): H 7.515 7.515 7.637 -0.122 RESID 188 (N): N 116.561 116.561 114.115 2.446 RESID 188 (N): C 173.620 173.620 175.099 -1.479 RESID 188 (N): CA 52.863 52.863 52.780 0.083 RESID 188 (N): CB 36.721 36.721 39.227 -2.506 RESID 188 (N): H 7.092 7.092 7.614 -0.522 RESID 189 (G): N 104.897 104.897 107.613 -2.716 RESID 189 (G): C 175.658 175.658 175.299 0.359 RESID 189 (G): CA 44.792 44.792 45.400 -0.608 RESID 189 (G): H 7.339 7.339 7.474 -0.135 RESID 190 (G): N 108.292 108.292 108.281 0.011 RESID 190 (G): C 173.021 173.021 174.305 -1.284 RESID 190 (G): CA 43.354 43.354 46.298 -2.944 RESID 190 (G): H 8.462 8.462 8.559 -0.097 RESID 191 (W): N 118.031 118.031 119.638 -1.607 RESID 191 (W): C 178.136 178.136 177.887 0.249 RESID 191 (W): CA 59.416 59.416 59.290 0.126 RESID 191 (W): CB 28.650 28.650 28.667 -0.017 RESID 191 (W): H 8.673 8.673 7.242 1.431 RESID 192 (D): N 117.298 117.298 119.835 -2.537 RESID 192 (D): C 179.058 179.058 177.862 1.196 RESID 192 (D): CA 56.859 56.859 56.985 -0.126 RESID 192 (D): CB 39.279 39.279 40.996 -1.717 RESID 192 (D): H 8.846 8.846 7.824 1.022 RESID 193 (T): N 116.061 116.061 113.019 3.042 RESID 193 (T): C 174.979 174.979 176.162 -1.183 RESID 193 (T): CA 65.649 65.649 64.682 0.967 RESID 193 (T): CB 67.327 67.327 68.509 -1.182 RESID 193 (T): H 7.431 7.431 7.802 -0.371 RESID 194 (F): N 121.789 121.789 121.472 0.317 RESID 194 (F): C 176.418 176.418 178.003 -1.585 RESID 194 (F): CA 61.014 61.014 59.829 1.185 RESID 194 (F): CB 36.881 36.881 37.641 -0.760 RESID 194 (F): H 6.527 6.527 7.991 -1.464 RESID 195 (V): N 116.988 116.988 114.855 2.133 RESID 195 (V): C 178.078 178.078 177.125 0.953 RESID 195 (V): CA 65.752 65.752 64.653 1.099 RESID 195 (V): CB 30.488 30.488 31.432 -0.944 RESID 195 (V): H 7.747 7.747 7.509 0.238 RESID 196 (E): N 120.171 120.171 120.157 0.014 RESID 196 (E): C 177.976 177.976 178.785 -0.809 RESID 196 (E): CA 58.320 58.320 59.412 -1.092 RESID 196 (E): CB 28.673 28.673 29.749 -1.076 RESID 196 (E): H 7.497 7.497 7.457 0.040 RESID 197 (L): N 117.210 117.210 118.368 -1.158 RESID 197 (L): C 178.376 178.376 180.109 -1.733 RESID 197 (L): CA 55.900 55.900 57.632 -1.732 RESID 197 (L): CB 42.395 42.395 41.185 1.210 RESID 197 (L): H 7.626 7.626 8.350 -0.724 RESID 198 (Y): N 115.681 115.681 116.800 -1.119 RESID 198 (Y): C 176.577 176.577 177.140 -0.563 RESID 198 (Y): CA 58.377 58.377 59.782 -1.405 RESID 198 (Y): CB 37.521 37.521 38.019 -0.498 RESID 198 (Y): H 8.081 8.081 7.980 0.101 RESID 199 (G): N 108.201 108.201 105.284 2.917 RESID 199 (G): C 173.640 173.640 174.526 -0.886 RESID 199 (G): CA 44.553 44.553 44.606 -0.053 RESID 199 (G): H 8.032 8.032 7.576 0.456 RESID 200 (N): N 118.385 118.385 118.868 -0.483 RESID 200 (N): C 175.081 175.081 175.359 -0.278 RESID 200 (N): CA 52.784 52.784 53.304 -0.520 RESID 200 (N): CB 37.441 37.441 38.599 -1.158 RESID 200 (N): H 8.300 8.300 7.632 0.668 RESID 201 (N): N 118.772 118.772 118.719 0.053 RESID 201 (N): C 175.239 175.239 174.935 0.304 RESID 201 (N): CA 55.660 55.660 52.884 2.776 RESID 201 (N): CB 37.441 37.441 39.074 -1.633 RESID 201 (N): H 8.351 8.351 7.997 0.354 RESID 202 (A): N 123.312 123.312 121.858 1.454 RESID 202 (A): C 178.056 178.056 177.960 0.096 RESID 202 (A): CA 52.384 52.384 52.785 -0.401 RESID 202 (A): CB 17.543 17.543 16.817 0.726 RESID 202 (A): H 8.096 8.096 7.931 0.165 RESID 203 (A): N 121.596 121.596 123.025 -1.429 RESID 203 (A): C 178.056 178.056 177.952 0.104 RESID 203 (A): CA 52.224 52.224 52.478 -0.254 RESID 203 (A): CB 17.303 17.303 19.095 -1.792 RESID 203 (A): H 8.048 8.048 8.360 -0.312 RESID 204 (A): N 122.138 122.138 121.902 0.236 RESID 204 (A): C 178.516 178.516 177.440 1.076 RESID 204 (A): CA 52.384 52.384 52.735 -0.351 RESID 204 (A): CB 17.303 17.303 17.258 0.045 RESID 204 (A): H 7.948 7.948 7.818 0.130 RESID 205 (E): N 118.578 118.578 119.610 -1.032 RESID 205 (E): C 177.137 177.137 176.291 0.846 RESID 205 (E): CA 56.699 56.699 55.921 0.778 RESID 205 (E): CB 28.411 28.411 29.558 -1.147 RESID 205 (E): H 8.204 8.204 8.688 -0.484 RESID 206 (S): N 115.312 115.312 115.595 -0.283 RESID 206 (S): C 174.719 174.719 175.356 -0.637 RESID 206 (S): CA 58.377 58.377 60.249 -1.872 RESID 206 (S): CB 62.373 62.373 63.415 -1.042 RESID 206 (S): H 8.045 8.045 8.022 0.023 RESID 207 (R): N 121.799 121.799 118.406 3.393 RESID 207 (R): C 175.978 175.978 175.332 0.646 RESID 207 (R): CA 55.740 55.740 56.536 -0.796 RESID 207 (R): CB 28.571 28.571 31.218 -2.647 RESID 207 (R): H 7.999 7.999 8.399 -0.400 RESID 208 (K): N 121.165 121.165 120.546 0.619 RESID 208 (K): C 177.157 177.157 174.865 2.292 RESID 208 (K): CA 56.220 56.220 56.586 -0.366 RESID 208 (K): CB 31.128 31.128 31.183 -0.055 RESID 208 (K): H 8.164 8.164 8.298 -0.134 RESID 209 (G): N 109.505 109.505 105.027 4.478 RESID 209 (G): C 173.900 173.900 173.732 0.168 RESID 209 (G): CA 44.553 44.553 44.654 -0.101 RESID 209 (G): H 8.342 8.342 7.757 0.585 RESID 210 (Q): N 119.207 119.207 121.912 -2.705 RESID 210 (Q): C 176.877 176.877 176.488 0.389 RESID 210 (Q): CA 55.101 55.101 57.319 -2.219 RESID 210 (Q): CB 28.011 28.011 29.520 -1.509 RESID 210 (Q): H 8.060 8.060 8.681 -0.621 RESID 211 (E): N 121.150 121.150 118.695 2.455 RESID 211 (E): C 175.741 175.741 175.538 0.203 RESID 211 (E): CA 56.300 56.300 56.338 -0.038 RESID 211 (E): CB 28.913 28.913 30.375 -1.462 RESID 211 (E): H 8.517 8.517 8.106 0.411 N HA C CA CB H RESID 4 (M): 3.288 ----- 0.076 -1.548 -5.178 -0.645 RESID 5 (S): 0.639 ----- 0.255 -1.068 -1.997 -0.030 RESID 6 (Q): 4.379 ----- 0.577 -0.495 2.278 0.049 RESID 7 (S): 3.010 ----- -0.418 -4.989 -1.278 -0.400 RESID 8 (N): 0.174 ----- -0.058 -3.773 -1.245 -0.422 RESID 9 (R): -0.236 ----- -0.961 -0.878 1.276 -0.729 RESID 10 (E): -0.544 ----- 1.169 -2.845 -0.915 0.091 RESID 11 (L): -1.988 ----- -0.194 -1.112 -1.972 0.109 RESID 12 (V): -1.648 ----- -1.023 0.289 -0.762 -0.422 RESID 13 (V): -0.173 ----- 0.755 0.603 -2.072 0.784 RESID 14 (D): -1.680 ----- -1.043 -0.624 1.373 0.052 RESID 15 (F): -0.307 ----- 0.438 1.984 -0.847 0.322 RESID 16 (L): -5.763 ----- -2.588 -0.775 -1.222 0.105 RESID 17 (S): -1.984 ----- -0.072 -0.045 -2.698 -0.338 RESID 18 (Y): 1.524 ----- -0.011 -1.188 -1.672 -0.268 RESID 19 (K): 0.371 ----- 1.377 -3.115 -3.325 0.145 RESID 20 (L): -1.996 ----- 1.803 0.988 -2.328 0.819 RESID 21 (S): 3.270 ----- 1.236 -0.470 -1.028 0.397 RESID 22 (Q): 3.448 ----- -0.308 -0.737 -1.748 0.063 RESID 23 (K): -0.061 ----- -1.142 -3.477 -4.281 -0.478 RESID 24 (G): -2.378 ----- -0.295 0.323 ----- -0.520 RESID 25 (Y): 2.948 ----- -0.291 -0.080 2.232 0.659 RESID 26 (S): -2.228 ----- -1.045 -3.880 -0.784 0.037 RESID 27 (W): 2.988 ----- -3.048 -2.912 -0.733 0.180 RESID 28 (S): 2.265 ----- -4.328 5.506 -0.715 -0.417 RESID 29 (Q): -1.382 ----- 0.269 -3.379 -1.017 -0.148 RESID 30 (F): -3.286 ----- 1.402 0.010 -2.066 -1.429 RESID 31 (S): -4.172 ----- -1.547 -2.251 -0.347 -0.466 RESID 32 (D): 3.948 ----- 0.756 -2.026 -0.158 -0.123 RESID 33 (V): 5.945 ----- 0.202 -0.985 -1.245 0.228 RESID 34 (E): 5.125 ----- 0.769 -1.719 -0.412 -0.048 RESID 35 (E): 5.911 ----- 0.744 -1.296 1.087 -0.628 RESID 36 (N): 1.727 ----- 0.161 -0.020 -2.053 0.180 RESID 37 (R): 2.699 ----- 1.898 -1.894 -0.831 -0.011 RESID 38 (T): 3.270 ----- 0.440 -0.674 -0.123 -0.165 RESID 39 (E): 0.512 ----- -0.601 -0.994 -1.354 0.363 RESID 40 (A): -2.579 ----- ----- -0.950 -1.522 -0.016 RESID 42 (E): 4.356 ----- 1.298 0.840 -1.267 -0.186 RESID 43 (G): 1.507 ----- -0.801 -2.201 ----- -0.527 RESID 44 (T): 0.555 ----- 0.495 -0.919 -0.867 0.244 RESID 45 (E): 1.351 ----- 1.722 0.181 -0.779 0.099 RESID 46 (S): 0.786 ----- 0.836 0.196 -0.837 -0.264 RESID 47 (E): 2.524 ----- 0.497 -0.832 -2.468 0.408 RESID 48 (M): 2.400 ----- 1.555 -0.768 -3.697 0.077 RESID 49 (E): -1.807 ----- 0.276 -0.475 -1.455 -0.297 RESID 50 (T): 4.056 ----- ----- 0.436 -0.544 0.187 RESID 52 (S): -4.218 ----- -0.226 -0.426 -1.758 -0.449 RESID 53 (A): 1.751 ----- 1.343 -0.528 -2.256 -0.217 RESID 54 (I): -1.682 ----- -0.356 -1.137 0.275 -0.574 RESID 55 (N): 0.549 ----- 0.403 -1.337 -2.337 -0.385 RESID 56 (G): -0.188 ----- 0.282 -0.414 ----- 0.174 RESID 57 (N): -1.370 ----- ----- 7.412 -0.679 -0.189 RESID 59 (S): 6.597 ----- 0.088 0.631 -1.249 0.018 RESID 60 (W): -0.287 ----- 2.076 -0.158 -0.823 -0.756 RESID 61 (H): 6.463 ----- 3.032 0.730 0.602 0.359 RESID 62 (L): 2.525 ----- 0.947 -1.146 0.549 -0.236 RESID 63 (A): -1.092 ----- 2.776 -1.506 -2.203 -0.199 RESID 64 (D): -0.260 ----- 0.843 -0.537 -0.249 -0.567 RESID 65 (S): 0.765 ----- ----- -0.447 -2.539 -0.014 RESID 67 (A): -0.684 ----- -2.945 -2.070 -1.416 -0.228 RESID 68 (V): -0.885 ----- ----- -2.530 -0.856 -0.197 RESID 69 (N): 5.088 ----- 1.026 -0.629 -0.517 0.387 RESID 70 (G): 0.089 ----- 3.855 -0.548 ----- -0.388 RESID 71 (A): 2.527 ----- -0.749 -0.235 -3.433 -0.728 RESID 72 (T): -1.070 ----- 1.055 -0.750 -1.198 -0.365 RESID 73 (G): -2.685 ----- 1.821 -0.213 ----- -0.437 RESID 74 (H): -2.670 ----- 1.332 0.497 -2.691 -0.393 RESID 75 (S): 1.157 ----- -0.750 0.115 -0.091 0.087 RESID 76 (S): 1.005 ----- 0.323 0.378 -1.540 0.525 RESID 77 (S): -0.294 ----- -0.696 -1.900 -1.817 0.267 RESID 78 (L): 2.399 ----- 1.591 -1.975 -0.210 0.483 RESID 79 (D): 2.693 ----- -1.566 -0.844 -1.630 -0.389 RESID 80 (A): 0.677 ----- -2.633 -2.366 -0.117 -0.218 RESID 81 (R): -0.466 ----- 0.822 3.985 2.557 -0.330 RESID 82 (E): -0.288 ----- 0.377 -0.501 -0.846 -0.147 RESID 83 (V): 6.152 ----- 1.685 1.073 -5.577 0.699 RESID 84 (I): 2.906 ----- ----- -2.209 -0.728 -0.349 RESID 86 (M): 5.001 ----- -0.819 1.097 -5.822 -0.163 RESID 87 (A): 2.631 ----- -0.780 -2.898 -1.773 -0.167 RESID 88 (A): 0.173 ----- -0.441 3.606 0.058 -0.153 RESID 89 (V): 0.876 ----- 0.385 -2.400 0.393 -0.318 RESID 90 (K): 5.446 ----- -2.391 -1.126 -3.590 0.522 RESID 91 (Q): -4.884 ----- -1.047 -0.967 -1.554 0.486 RESID 92 (A): -2.279 ----- 0.381 -0.586 -1.708 0.021 RESID 93 (L): 2.659 ----- 0.350 -0.006 -0.745 0.324 RESID 94 (R): -1.923 ----- 0.064 -0.135 -1.876 0.254 RESID 95 (E): -3.828 ----- 1.108 -1.360 -1.611 -0.021 RESID 96 (A): 1.992 ----- 1.281 -0.700 -0.805 0.953 RESID 97 (G): 1.802 ----- 2.136 -1.180 ----- 0.829 RESID 98 (D): 0.102 ----- 0.677 -0.356 -2.428 0.045 RESID 99 (E): 0.388 ----- 0.176 -5.682 -1.095 0.495 RESID 100 (F): 2.319 ----- 0.597 -3.482 1.368 0.749 RESID 101 (E): -4.053 ----- -1.726 -2.260 -1.078 -0.190 RESID 102 (L): -1.611 ----- ----- -0.894 -1.176 -0.736 RESID 103 (R): -4.083 ----- -0.842 0.406 0.752 -0.166 RESID 104 (Y): -1.821 ----- -1.757 1.884 -1.627 -0.506 RESID 105 (R): 0.283 ----- 0.679 -0.798 -1.930 -0.490 RESID 106 (R): 0.233 ----- 0.518 -0.644 -3.041 0.904 RESID 107 (A): 1.883 ----- -0.528 1.612 0.024 0.061 RESID 108 (F): 6.909 ----- -0.781 1.182 0.688 0.193 RESID 109 (S): -3.093 ----- -0.314 -3.306 -0.918 0.024 RESID 110 (D): -1.822 ----- 0.093 0.340 -2.714 -0.401 RESID 111 (L): -0.157 ----- 0.284 -0.439 -0.864 -0.119 RESID 112 (T): -3.964 ----- 1.415 -1.516 -1.398 0.666 RESID 113 (S): 0.849 ----- 0.047 0.149 -0.963 -0.014 RESID 114 (Q): -1.483 ----- -0.844 -1.578 -1.919 -0.417 RESID 115 (L): -0.425 ----- 0.093 -0.782 -1.500 -0.569 RESID 116 (H): 4.793 ----- -1.878 0.066 0.683 0.655 RESID 117 (I): 9.972 ----- -0.825 -2.553 -0.085 0.295 RESID 118 (T): 0.830 ----- ----- -7.370 -4.131 -0.041 RESID 120 (G): -4.489 ----- 5.340 -0.704 ----- 0.099 RESID 121 (T): -1.903 ----- 2.044 -2.432 -4.968 -0.606 RESID 122 (A): -2.154 ----- -1.029 -0.986 -0.571 0.116 RESID 123 (Y): 2.957 ----- -1.400 -1.008 -1.003 -0.355 RESID 124 (Q): -4.677 ----- -0.334 -0.751 -1.567 0.421 RESID 125 (S): -1.089 ----- 3.761 0.085 -2.309 -0.567 RESID 126 (F): -10.334 ----- -1.681 1.061 -0.003 -0.836 RESID 127 (E): 0.180 ----- -1.586 -1.755 -0.151 -0.016 RESID 128 (Q): -3.452 ----- -0.068 -0.286 -1.839 0.181 RESID 129 (V): -2.199 ----- -0.543 -1.056 -0.530 -0.567 RESID 130 (V): 0.160 ----- 0.347 -0.680 -0.886 -0.187 RESID 131 (N): -1.536 ----- 1.439 -2.150 -2.263 0.264 RESID 132 (E): -0.897 ----- 1.030 -0.221 -1.886 -0.784 RESID 133 (L): 1.855 ----- 1.526 0.289 -2.689 0.410 RESID 134 (F): -3.228 ----- -0.880 0.374 -2.736 -1.372 RESID 135 (R): 2.027 ----- 0.503 0.025 -1.981 -0.665 RESID 136 (D): 1.351 ----- -0.129 -0.255 -2.492 0.594 RESID 137 (G): -0.132 ----- -0.893 -2.442 ----- -0.344 RESID 138 (V): -3.331 ----- 0.614 0.264 -0.553 0.674 RESID 139 (N): -9.450 ----- -0.911 -2.431 -0.853 -2.258 RESID 140 (W): -6.657 ----- 0.137 1.180 0.694 -0.045 RESID 141 (G): -1.535 ----- 1.544 0.188 ----- -0.039 RESID 142 (R): -1.668 ----- -0.444 -1.109 -0.631 0.630 RESID 143 (I): 0.842 ----- 1.090 0.815 -2.376 -0.989 RESID 144 (V): 2.288 ----- -0.061 1.565 -0.745 0.925 RESID 145 (A): -2.249 ----- -1.469 -0.937 -1.135 -0.202 RESID 146 (F): 2.878 ----- 1.525 1.721 -0.394 -0.399 RESID 147 (F): -0.090 ----- -0.481 -2.663 0.946 -0.560 RESID 148 (S): -1.208 ----- 0.853 0.768 -0.828 0.131 RESID 149 (F): 3.156 ----- -1.611 -0.932 -1.274 1.186 RESID 150 (G): -0.286 ----- 0.616 0.979 ----- -0.075 RESID 151 (G): -1.397 ----- -1.012 1.575 ----- 0.763 RESID 152 (A): -1.229 ----- -1.298 -0.193 -1.267 0.048 RESID 153 (L): 0.962 ----- 2.249 -1.147 -0.569 0.812 RESID 154 (C): 1.514 ----- 1.322 -1.630 -1.249 0.431 RESID 155 (V): -1.154 ----- -2.549 0.081 -0.356 0.749 RESID 156 (E): -0.932 ----- -0.765 1.999 -2.387 0.215 RESID 157 (S): -2.018 ----- -1.822 0.390 -2.408 -0.889 RESID 158 (V): 3.905 ----- -3.633 -0.527 -1.435 -0.304 RESID 159 (D): 5.152 ----- 0.950 0.995 -0.915 0.669 RESID 160 (K): -2.333 ----- -1.787 -2.491 -3.096 -0.116 RESID 161 (E): -4.955 ----- -0.155 0.088 -6.451 0.033 RESID 162 (M): -0.585 ----- 2.257 -3.002 -2.370 -0.007 RESID 163 (Q): 3.920 ----- 2.190 2.272 -0.277 0.560 RESID 164 (V): -1.467 ----- -0.882 -1.196 -1.783 -0.493 RESID 165 (L): -1.757 ----- -1.114 -1.416 -1.220 -0.138 RESID 166 (V): 0.020 ----- -0.564 0.778 -2.406 -1.293 RESID 167 (S): -3.902 ----- 0.452 -2.132 -1.213 0.326 RESID 168 (R): 0.206 ----- -3.155 1.812 -1.816 -0.842 RESID 169 (I): -2.361 ----- 0.022 -1.344 -0.995 -0.627 RESID 170 (A): -2.499 ----- -0.210 -1.518 -1.197 -0.988 RESID 171 (A): -0.507 ----- 2.000 -0.834 -1.867 -0.679 RESID 172 (W): 1.713 ----- 0.719 -2.783 -2.475 1.023 RESID 173 (M): -2.092 ----- -2.373 1.688 -3.182 -0.110 RESID 174 (A): 1.047 ----- -0.970 -0.602 -1.305 0.082 RESID 175 (T): -0.325 ----- -1.852 -0.410 -1.139 1.004 RESID 176 (Y): 0.034 ----- 1.937 1.340 -0.766 0.201 RESID 177 (L): -0.105 ----- -0.465 -0.194 -0.593 -0.063 RESID 178 (N): 1.308 ----- -1.087 0.543 -0.444 0.564 RESID 179 (D): -5.234 ----- 0.918 -1.334 -2.309 0.351 RESID 180 (H): -1.238 ----- 0.676 -0.476 -1.392 0.502 RESID 181 (L): -3.733 ----- -1.489 -0.777 -0.502 -0.450 RESID 182 (E): -1.051 ----- ----- 0.000 -2.300 0.388 RESID 184 (W): -1.296 ----- 0.507 6.724 -0.894 -0.254 RESID 185 (I): 2.630 ----- 0.813 -0.185 -1.847 0.056 RESID 186 (Q): -2.182 ----- 0.831 -0.917 -0.689 0.308 RESID 187 (E): -1.983 ----- -1.186 -1.905 -1.383 -0.122 RESID 188 (N): 2.446 ----- -1.479 0.083 -2.506 -0.522 RESID 189 (G): -2.716 ----- 0.359 -0.608 ----- -0.135 RESID 190 (G): 0.011 ----- -1.284 -2.944 ----- -0.097 RESID 191 (W): -1.607 ----- 0.249 0.126 -0.017 1.431 RESID 192 (D): -2.537 ----- 1.196 -0.126 -1.717 1.022 RESID 193 (T): 3.042 ----- -1.183 0.967 -1.182 -0.371 RESID 194 (F): 0.317 ----- -1.585 1.185 -0.760 -1.464 RESID 195 (V): 2.133 ----- 0.953 1.099 -0.944 0.238 RESID 196 (E): 0.014 ----- -0.809 -1.092 -1.076 0.040 RESID 197 (L): -1.158 ----- -1.733 -1.732 1.210 -0.724 RESID 198 (Y): -1.119 ----- -0.563 -1.405 -0.498 0.101 RESID 199 (G): 2.917 ----- -0.886 -0.053 ----- 0.456 RESID 200 (N): -0.483 ----- -0.278 -0.520 -1.158 0.668 RESID 201 (N): 0.053 ----- 0.304 2.776 -1.633 0.354 RESID 202 (A): 1.454 ----- 0.096 -0.401 0.726 0.165 RESID 203 (A): -1.429 ----- 0.104 -0.254 -1.792 -0.312 RESID 204 (A): 0.236 ----- 1.076 -0.351 0.045 0.130 RESID 205 (E): -1.032 ----- 0.846 0.778 -1.147 -0.484 RESID 206 (S): -0.283 ----- -0.637 -1.872 -1.042 0.023 RESID 207 (R): 3.393 ----- 0.646 -0.796 -2.647 -0.400 RESID 208 (K): 0.619 ----- 2.292 -0.366 -0.055 -0.134 RESID 209 (G): 4.478 ----- 0.168 -0.101 ----- 0.585 RESID 210 (Q): -2.705 ----- 0.389 -2.219 -1.509 -0.621 RESID 211 (E): 2.455 ----- 0.203 -0.038 -1.462 0.411 DATA CS_STAT_INFO N RMS: 2.876 ppm Count: 202 Average Difference: -0.093 +/- 2.882 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: 1.370 ppm Count: 192 Average Difference: -0.047 +/- 1.373 ppm DATA CS_STAT_INFO CA RMS: 1.819 ppm Count: 202 Average Difference: 0.555 +/- 1.737 ppm DATA CS_STAT_INFO CB RMS: 1.886 ppm Count: 187 Average Difference: 1.241 +/- 1.424 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 202 Average Difference: 0.045 +/- 0.526 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (H): N 117.497 117.497 118.700 -1.203 RESID 2 (H): CA 56.562 56.562 56.336 0.226 RESID 2 (H): CB 38.023 38.023 31.405 6.617 RESID 2 (H): H 7.419 7.419 8.884 -1.465 RESID 4 (M): N 119.344 119.344 117.336 2.008 RESID 4 (M): C 176.438 176.438 175.179 1.259 RESID 4 (M): CA 55.341 55.341 56.055 -0.714 RESID 4 (M): CB 29.313 29.313 32.683 -3.370 RESID 4 (M): H 8.115 8.115 8.056 0.059 RESID 5 (S): N 116.171 116.171 116.678 -0.507 RESID 5 (S): C 174.320 174.320 175.085 -0.765 RESID 5 (S): CA 57.898 57.898 58.357 -0.459 RESID 5 (S): CB 62.533 62.533 63.645 -1.111 RESID 5 (S): H 8.224 8.224 8.077 0.147 RESID 6 (Q): N 122.369 122.369 120.150 2.219 RESID 6 (Q): C 176.418 176.418 176.482 -0.064 RESID 6 (Q): CA 55.900 55.900 55.736 0.164 RESID 6 (Q): CB 28.810 28.810 28.571 0.239 RESID 6 (Q): H 8.337 8.337 8.501 -0.164 RESID 7 (S): N 116.584 116.584 117.996 -1.412 RESID 7 (S): C 175.859 175.859 176.164 -0.305 RESID 7 (S): CA 56.260 56.260 62.239 -5.979 RESID 7 (S): CB 61.916 61.916 63.028 -1.112 RESID 7 (S): H 8.221 8.221 8.506 -0.285 RESID 8 (N): N 119.373 119.373 119.222 0.151 RESID 8 (N): C 177.259 177.259 176.814 0.445 RESID 8 (N): CA 53.207 53.207 56.935 -3.728 RESID 8 (N): CB 36.664 36.664 38.699 -2.035 RESID 8 (N): H 8.375 8.375 8.200 0.175 RESID 9 (R): N 119.039 119.039 116.865 2.174 RESID 9 (R): C 176.977 176.977 177.659 -0.682 RESID 9 (R): CA 58.006 58.006 58.745 -0.739 RESID 9 (R): CB 31.310 31.310 29.584 1.726 RESID 9 (R): H 7.815 7.815 8.682 -0.867 RESID 10 (E): N 117.158 117.158 118.661 -1.503 RESID 10 (E): C 179.475 179.475 177.913 1.562 RESID 10 (E): CA 55.497 55.497 57.941 -2.444 RESID 10 (E): CB 28.993 28.993 30.080 -1.087 RESID 10 (E): H 7.949 7.949 7.386 0.563 RESID 11 (L): N 119.880 119.880 121.734 -1.854 RESID 11 (L): C 178.096 178.096 177.826 0.270 RESID 11 (L): CA 57.201 57.201 58.086 -0.885 RESID 11 (L): CB 39.918 39.918 41.961 -2.043 RESID 11 (L): H 7.807 7.807 8.045 -0.238 RESID 12 (V): N 117.702 117.702 118.426 -0.724 RESID 12 (V): C 176.377 176.377 177.666 -1.289 RESID 12 (V): CA 67.088 67.088 66.213 0.874 RESID 12 (V): CB 30.968 30.968 31.662 -0.694 RESID 12 (V): H 7.690 7.690 7.722 -0.032 RESID 13 (V): N 116.258 116.258 113.632 2.626 RESID 13 (V): C 178.416 178.416 177.418 0.998 RESID 13 (V): CA 65.912 65.912 65.375 0.537 RESID 13 (V): CB 28.593 28.593 31.373 -2.780 RESID 13 (V): H 8.225 8.225 7.495 0.730 RESID 14 (D): N 120.362 120.362 121.861 -1.499 RESID 14 (D): C 177.040 177.040 178.212 -1.172 RESID 14 (D): CA 57.978 57.978 57.120 0.858 RESID 14 (D): CB 42.258 42.258 40.648 1.610 RESID 14 (D): H 7.967 7.967 7.831 0.136 RESID 15 (F): N 119.747 119.747 119.847 -0.100 RESID 15 (F): C 177.876 177.876 177.638 0.238 RESID 15 (F): CA 62.475 62.475 61.298 1.177 RESID 15 (F): CB 38.582 38.582 39.160 -0.578 RESID 15 (F): H 8.308 8.308 7.783 0.525 RESID 16 (L): N 116.203 116.203 120.895 -4.692 RESID 16 (L): C 175.618 175.618 178.783 -3.165 RESID 16 (L): CA 57.578 57.578 58.917 -1.339 RESID 16 (L): CB 40.340 40.340 42.225 -1.885 RESID 16 (L): H 8.718 8.718 7.736 0.982 RESID 17 (S): N 113.607 113.607 113.904 -0.297 RESID 17 (S): C 176.980 176.980 176.305 0.675 RESID 17 (S): CA 62.150 62.150 61.148 1.002 RESID 17 (S): CB 60.854 60.854 63.136 -2.283 RESID 17 (S): H 8.338 8.338 8.434 -0.096 RESID 18 (Y): N 124.591 124.591 123.296 1.295 RESID 18 (Y): C 177.996 177.996 177.191 0.805 RESID 18 (Y): CA 59.279 59.279 61.666 -2.387 RESID 18 (Y): CB 36.345 36.345 38.454 -2.109 RESID 18 (Y): H 8.228 8.228 8.741 -0.513 RESID 19 (K): N 119.761 119.761 118.314 1.447 RESID 19 (K): C 179.841 179.841 178.383 1.458 RESID 19 (K): CA 56.083 56.083 58.608 -2.525 RESID 19 (K): CB 28.650 28.650 32.199 -3.549 RESID 19 (K): H 8.230 8.230 7.763 0.467 RESID 20 (L): N 118.077 118.077 118.871 -0.794 RESID 20 (L): C 179.654 179.654 179.138 0.516 RESID 20 (L): CA 57.978 57.978 57.294 0.684 RESID 20 (L): CB 39.438 39.438 42.420 -2.982 RESID 20 (L): H 8.534 8.534 7.542 0.992 RESID 21 (S): N 117.073 117.073 115.324 1.749 RESID 21 (S): C 178.204 178.204 176.318 1.886 RESID 21 (S): CA 60.375 60.375 60.813 -0.438 RESID 21 (S): CB 61.836 61.836 63.014 -1.178 RESID 21 (S): H 8.239 8.239 8.491 -0.252 RESID 22 (Q): N 122.767 122.767 118.572 4.195 RESID 22 (Q): C 176.997 176.997 177.408 -0.411 RESID 22 (Q): CA 57.578 57.578 58.228 -0.650 RESID 22 (Q): CB 27.132 27.132 28.459 -1.327 RESID 22 (Q): H 7.632 7.632 7.414 0.218 RESID 23 (K): N 116.016 116.016 116.301 -0.285 RESID 23 (K): C 175.419 175.419 177.509 -2.090 RESID 23 (K): CA 52.943 52.943 56.895 -3.952 RESID 23 (K): CB 31.048 31.048 34.020 -2.972 RESID 23 (K): H 7.167 7.167 7.882 -0.715 RESID 24 (G): N 105.329 105.329 107.200 -1.871 RESID 24 (G): C 173.680 173.680 173.918 -0.238 RESID 24 (G): CA 44.313 44.313 44.765 -0.452 RESID 24 (G): H 7.504 7.504 7.978 -0.474 RESID 25 (Y): N 119.528 119.528 120.281 -0.753 RESID 25 (Y): C 174.779 174.779 173.928 0.851 RESID 25 (Y): CA 57.761 57.761 57.091 0.670 RESID 25 (Y): CB 39.301 39.301 42.025 -2.724 RESID 25 (Y): H 7.817 7.817 8.029 -0.212 RESID 26 (S): N 115.815 115.815 118.466 -2.651 RESID 26 (S): C 173.860 173.860 174.365 -0.505 RESID 26 (S): CA 56.083 56.083 56.917 -0.834 RESID 26 (S): CB 63.275 63.275 63.504 -0.229 RESID 26 (S): H 8.475 8.475 8.542 -0.067 RESID 27 (W): N 126.476 126.476 126.558 -0.082 RESID 27 (W): C 174.141 174.141 176.464 -2.323 RESID 27 (W): CA 58.400 58.400 59.235 -0.835 RESID 27 (W): CB 29.210 29.210 28.276 0.933 RESID 27 (W): H 8.720 8.720 8.468 0.252 RESID 28 (S): N 114.011 114.011 115.984 -1.973 RESID 28 (S): C 172.859 172.859 175.858 -2.999 RESID 28 (S): CA 66.186 66.186 60.261 5.926 RESID 28 (S): CB 61.996 61.996 62.475 -0.479 RESID 28 (S): H 8.034 8.034 7.594 0.440 RESID 29 (Q): N 120.138 120.138 117.839 2.299 RESID 29 (Q): C 177.250 177.250 177.624 -0.374 RESID 29 (Q): CA 55.170 55.170 57.055 -1.885 RESID 29 (Q): CB 28.339 28.339 28.936 -0.597 RESID 29 (Q): H 7.323 7.323 7.584 -0.261 RESID 30 (F): N 113.775 113.775 121.257 -7.482 RESID 30 (F): C 176.814 176.814 176.764 0.050 RESID 30 (F): CA 56.163 56.163 61.042 -4.879 RESID 30 (F): CB 37.840 37.840 39.967 -2.127 RESID 30 (F): H 6.778 6.778 8.124 -1.346 RESID 31 (S): N 113.941 113.941 111.345 2.596 RESID 31 (S): C 173.487 173.487 173.294 0.193 RESID 31 (S): CA 57.841 57.841 58.725 -0.884 RESID 31 (S): CB 63.275 63.275 66.013 -2.738 RESID 31 (S): H 7.530 7.530 8.327 -0.797 RESID 32 (D): N 122.131 122.131 120.520 1.611 RESID 32 (D): C 175.938 175.938 176.687 -0.749 RESID 32 (D): CA 53.446 53.446 55.479 -2.033 RESID 32 (D): CB 39.701 39.701 40.371 -0.670 RESID 32 (D): H 8.223 8.223 8.502 -0.279 RESID 33 (V): N 118.703 118.703 116.128 2.575 RESID 33 (V): C 176.001 176.001 176.759 -0.758 RESID 33 (V): CA 61.574 61.574 63.774 -2.200 RESID 33 (V): CB 31.310 31.310 31.962 -0.652 RESID 33 (V): H 7.813 7.813 8.043 -0.230 RESID 34 (E): N 123.764 123.764 117.379 6.385 RESID 34 (E): C 176.340 176.340 175.522 0.818 RESID 34 (E): CA 55.523 55.523 57.390 -1.867 RESID 34 (E): CB 28.993 28.993 27.430 1.563 RESID 34 (E): H 8.295 8.295 8.672 -0.377 RESID 35 (E): N 121.359 121.359 117.714 3.645 RESID 35 (E): C 175.838 175.838 175.394 0.444 RESID 35 (E): CA 56.163 56.163 55.964 0.199 RESID 35 (E): CB 28.913 28.913 30.152 -1.240 RESID 35 (E): H 8.017 8.017 8.428 -0.411 RESID 36 (N): N 119.106 119.106 117.993 1.113 RESID 36 (N): C 174.719 174.719 173.750 0.969 RESID 36 (N): CA 52.704 52.704 52.737 -0.033 RESID 36 (N): CB 37.680 37.680 38.623 -0.943 RESID 36 (N): H 8.355 8.355 8.034 0.321 RESID 37 (R): N 121.744 121.744 119.700 2.044 RESID 37 (R): C 176.158 176.158 175.165 0.993 RESID 37 (R): CA 55.261 55.261 55.743 -0.482 RESID 37 (R): CB 29.290 29.290 31.360 -2.070 RESID 37 (R): H 8.202 8.202 7.719 0.483 RESID 38 (T): N 115.798 115.798 117.103 -1.305 RESID 38 (T): C 174.120 174.120 173.725 0.395 RESID 38 (T): CA 61.254 61.254 62.043 -0.789 RESID 38 (T): CB 68.686 68.686 68.846 -0.160 RESID 38 (T): H 8.165 8.165 8.399 -0.234 RESID 39 (E): N 123.018 123.018 122.649 0.369 RESID 39 (E): C 175.359 175.359 175.360 -0.001 RESID 39 (E): CA 55.341 55.341 55.996 -0.655 RESID 39 (E): CB 29.050 29.050 31.699 -2.649 RESID 39 (E): H 8.286 8.286 8.072 0.214 RESID 40 (A): N 126.206 126.206 124.540 1.666 RESID 40 (A): CA 49.587 49.587 49.895 -0.308 RESID 40 (A): CB 16.824 16.824 18.960 -2.136 RESID 40 (A): H 8.266 8.266 8.335 -0.069 RESID 42 (E): N 121.227 121.227 122.072 -0.845 RESID 42 (E): C 176.857 176.857 174.701 2.156 RESID 42 (E): CA 56.322 56.322 55.882 0.440 RESID 42 (E): CB 29.233 29.233 30.505 -1.272 RESID 42 (E): H 8.449 8.449 8.311 0.138 RESID 43 (G): N 110.018 110.018 108.779 1.239 RESID 43 (G): C 174.180 174.180 173.642 0.538 RESID 43 (G): CA 44.496 44.496 45.285 -0.789 RESID 43 (G): H 8.404 8.404 8.821 -0.417 RESID 44 (T): N 113.043 113.043 116.236 -3.193 RESID 44 (T): C 174.599 174.599 173.139 1.460 RESID 44 (T): CA 61.174 61.174 62.589 -1.415 RESID 44 (T): CB 68.766 68.766 68.745 0.021 RESID 44 (T): H 7.960 7.960 7.970 -0.010 RESID 45 (E): N 122.967 122.967 122.070 0.897 RESID 45 (E): C 177.119 177.119 176.245 0.874 RESID 45 (E): CA 56.915 56.915 55.864 1.051 RESID 45 (E): CB 28.571 28.571 29.559 -0.988 RESID 45 (E): H 8.520 8.520 8.366 0.154 RESID 46 (S): N 115.037 115.037 117.868 -2.831 RESID 46 (S): C 176.105 176.105 175.092 1.013 RESID 46 (S): CA 58.240 58.240 60.364 -2.124 RESID 46 (S): CB 62.236 62.236 63.772 -1.536 RESID 46 (S): H 8.044 8.044 8.781 -0.737 RESID 47 (E): N 122.848 122.848 118.764 4.084 RESID 47 (E): C 177.319 177.319 176.209 1.110 RESID 47 (E): CA 56.882 56.882 57.114 -0.231 RESID 47 (E): CB 27.155 27.155 30.014 -2.859 RESID 47 (E): H 8.455 8.455 8.490 -0.035 RESID 48 (M): N 119.852 119.852 115.492 4.360 RESID 48 (M): C 176.280 176.280 175.420 0.860 RESID 48 (M): CA 55.204 55.204 56.718 -1.514 RESID 48 (M): CB 28.993 28.993 32.715 -3.722 RESID 48 (M): H 8.112 8.112 8.209 -0.097 RESID 49 (E): N 121.577 121.577 118.296 3.281 RESID 49 (E): C 175.978 175.978 175.124 0.854 RESID 49 (E): CA 55.843 55.843 56.366 -0.523 RESID 49 (E): CB 28.970 28.970 31.147 -2.177 RESID 49 (E): H 8.313 8.313 8.437 -0.124 RESID 50 (T): N 117.663 117.663 113.477 4.186 RESID 50 (T): CA 58.959 58.959 59.777 -0.818 RESID 50 (T): CB 68.606 68.606 69.550 -0.944 RESID 50 (T): H 8.150 8.150 7.771 0.379 RESID 52 (S): N 115.578 115.578 114.609 0.969 RESID 52 (S): C 174.200 174.200 173.878 0.322 RESID 52 (S): CA 57.818 57.818 57.877 -0.059 RESID 52 (S): CB 62.613 62.613 62.505 0.108 RESID 52 (S): H 8.273 8.273 8.243 0.030 RESID 53 (A): N 125.481 125.481 122.213 3.268 RESID 53 (A): C 177.676 177.676 177.013 0.663 RESID 53 (A): CA 51.665 51.665 52.475 -0.810 RESID 53 (A): CB 17.783 17.783 18.537 -0.754 RESID 53 (A): H 8.198 8.198 8.118 0.080 RESID 54 (I): N 118.586 118.586 123.104 -4.518 RESID 54 (I): C 174.277 174.277 175.900 -1.623 RESID 54 (I): CA 61.494 61.494 61.574 -0.080 RESID 54 (I): CB 37.304 37.304 35.850 1.454 RESID 54 (I): H 7.934 7.934 8.532 -0.598 RESID 55 (N): N 121.388 121.388 122.815 -1.427 RESID 55 (N): C 175.159 175.159 174.259 0.900 RESID 55 (N): CA 52.646 52.646 52.196 0.450 RESID 55 (N): CB 37.783 37.783 41.192 -3.409 RESID 55 (N): H 8.340 8.340 8.572 -0.232 RESID 56 (G): N 108.575 108.575 106.954 1.621 RESID 56 (G): C 173.083 173.083 173.617 -0.534 RESID 56 (G): CA 44.393 44.393 44.867 -0.474 RESID 56 (G): H 8.135 8.135 8.880 -0.745 RESID 57 (N): N 118.964 118.964 120.349 -1.385 RESID 57 (N): CA 58.115 58.115 52.119 5.996 RESID 57 (N): CB 37.828 37.828 38.562 -0.734 RESID 57 (N): H 8.023 8.023 8.031 -0.008 RESID 59 (S): N 114.720 114.720 112.338 2.382 RESID 59 (S): C 174.182 174.182 173.203 0.979 RESID 59 (S): CA 58.217 58.217 57.939 0.278 RESID 59 (S): CB 62.133 62.133 63.470 -1.337 RESID 59 (S): H 8.196 8.196 8.610 -0.414 RESID 60 (W): N 121.715 121.715 120.492 1.223 RESID 60 (W): C 177.557 177.557 175.894 1.663 RESID 60 (W): CA 56.482 56.482 57.741 -1.259 RESID 60 (W): CB 28.274 28.274 29.272 -0.998 RESID 60 (W): H 7.739 7.739 7.800 -0.061 RESID 61 (H): N 126.423 126.423 120.146 6.277 RESID 61 (H): C 177.557 177.557 176.045 1.512 RESID 61 (H): CA 56.379 56.379 56.397 -0.018 RESID 61 (H): CB 30.032 30.032 29.180 0.852 RESID 61 (H): H 7.861 7.861 8.005 -0.144 RESID 62 (L): N 122.945 122.945 114.385 8.560 RESID 62 (L): C 176.717 176.717 176.329 0.388 RESID 62 (L): CA 53.982 53.982 56.441 -2.459 RESID 62 (L): CB 40.477 40.477 41.284 -0.807 RESID 62 (L): H 7.807 7.807 8.101 -0.294 RESID 63 (A): N 123.850 123.850 121.158 2.692 RESID 63 (A): C 179.954 179.954 176.745 3.209 RESID 63 (A): CA 51.448 51.448 51.775 -0.327 RESID 63 (A): CB 17.383 17.383 19.553 -2.170 RESID 63 (A): H 8.086 8.086 7.267 0.819 RESID 64 (D): N 118.641 118.641 117.861 0.780 RESID 64 (D): C 175.601 175.601 174.830 0.771 RESID 64 (D): CA 53.366 53.366 55.125 -1.759 RESID 64 (D): CB 39.941 39.941 40.060 -0.119 RESID 64 (D): H 8.100 8.100 8.504 -0.404 RESID 65 (S): N 116.272 116.272 112.309 3.963 RESID 65 (S): CA 55.443 55.443 55.535 -0.091 RESID 65 (S): CB 62.396 62.396 65.202 -2.806 RESID 65 (S): H 7.990 7.990 7.764 0.226 RESID 67 (A): N 123.345 123.345 126.749 -3.404 RESID 67 (A): C 175.914 175.914 178.398 -2.484 RESID 67 (A): CA 51.528 51.528 54.622 -3.094 RESID 67 (A): CB 17.566 17.566 19.305 -1.739 RESID 67 (A): H 8.169 8.169 8.441 -0.272 RESID 68 (V): N 118.753 118.753 113.880 4.873 RESID 68 (V): CA 61.037 61.037 62.337 -1.300 RESID 68 (V): CB 31.310 31.310 32.575 -1.264 RESID 68 (V): H 7.909 7.909 8.251 -0.342 RESID 69 (N): N 121.462 121.462 120.243 1.219 RESID 69 (N): C 175.399 175.399 175.082 0.317 RESID 69 (N): CA 52.726 52.726 53.227 -0.501 RESID 69 (N): CB 37.783 37.783 41.165 -3.382 RESID 69 (N): H 8.369 8.369 7.889 0.479 RESID 70 (G): N 109.223 109.223 110.957 -1.734 RESID 70 (G): C 177.057 177.057 173.469 3.588 RESID 70 (G): CA 44.553 44.553 44.801 -0.248 RESID 70 (G): H 8.248 8.248 8.437 -0.189 RESID 71 (A): N 123.297 123.297 123.373 -0.076 RESID 71 (A): C 175.459 175.459 176.258 -0.799 RESID 71 (A): CA 51.767 51.767 52.081 -0.314 RESID 71 (A): CB 17.543 17.543 19.907 -2.364 RESID 71 (A): H 8.065 8.065 8.224 -0.159 RESID 72 (T): N 112.143 112.143 114.772 -2.629 RESID 72 (T): C 174.999 174.999 174.441 0.558 RESID 72 (T): CA 61.094 61.094 61.790 -0.696 RESID 72 (T): CB 68.766 68.766 70.275 -1.509 RESID 72 (T): H 8.024 8.024 8.225 -0.201 RESID 73 (G): N 110.366 110.366 113.924 -3.558 RESID 73 (G): C 177.297 177.297 174.632 2.665 RESID 73 (G): CA 44.473 44.473 45.129 -0.656 RESID 73 (G): H 8.227 8.227 8.483 -0.256 RESID 74 (H): N 117.513 117.513 120.961 -3.448 RESID 74 (H): C 177.414 177.414 176.593 0.821 RESID 74 (H): CA 58.006 58.006 58.421 -0.415 RESID 74 (H): CB 27.155 27.155 30.033 -2.878 RESID 74 (H): H 7.853 7.853 8.748 -0.895 RESID 75 (S): N 116.418 116.418 115.032 1.386 RESID 75 (S): C 175.832 175.832 176.955 -1.123 RESID 75 (S): CA 60.514 60.514 60.601 -0.087 RESID 75 (S): CB 62.156 62.156 62.900 -0.744 RESID 75 (S): H 8.169 8.169 8.732 -0.563 RESID 76 (S): N 117.428 117.428 115.909 1.519 RESID 76 (S): C 176.360 176.360 174.920 1.440 RESID 76 (S): CA 60.398 60.398 60.528 -0.130 RESID 76 (S): CB 61.676 61.676 62.980 -1.304 RESID 76 (S): H 8.253 8.253 8.070 0.183 RESID 77 (S): N 116.656 116.656 117.146 -0.490 RESID 77 (S): C 174.420 174.420 172.783 1.637 RESID 77 (S): CA 58.160 58.160 57.697 0.463 RESID 77 (S): CB 62.156 62.156 63.753 -1.597 RESID 77 (S): H 8.240 8.240 7.898 0.342 RESID 78 (L): N 123.323 123.323 122.485 0.838 RESID 78 (L): C 176.960 176.960 175.357 1.603 RESID 78 (L): CA 54.484 54.484 54.772 -0.288 RESID 78 (L): CB 40.877 40.877 43.388 -2.511 RESID 78 (L): H 8.125 8.125 7.397 0.728 RESID 79 (D): N 120.229 120.229 122.997 -2.768 RESID 79 (D): C 175.698 175.698 174.991 0.707 RESID 79 (D): CA 53.685 53.685 54.245 -0.560 RESID 79 (D): CB 40.260 40.260 40.808 -0.548 RESID 79 (D): H 8.080 8.080 8.343 -0.263 RESID 80 (A): N 124.162 124.162 123.658 0.504 RESID 80 (A): C 174.240 174.240 176.405 -2.165 RESID 80 (A): CA 51.745 51.745 51.877 -0.132 RESID 80 (A): CB 17.783 17.783 20.169 -2.386 RESID 80 (A): H 8.021 8.021 7.814 0.207 RESID 81 (R): N 119.064 119.064 120.374 -1.310 RESID 81 (R): C 175.961 175.961 175.005 0.956 RESID 81 (R): CA 60.398 60.398 56.473 3.925 RESID 81 (R): CB 31.390 31.390 29.816 1.574 RESID 81 (R): H 7.988 7.988 8.372 -0.384 RESID 82 (E): N 121.381 121.381 123.015 -1.634 RESID 82 (E): C 175.858 175.858 175.392 0.466 RESID 82 (E): CA 55.843 55.843 56.334 -0.491 RESID 82 (E): CB 28.993 28.993 30.183 -1.190 RESID 82 (E): H 8.269 8.269 8.586 -0.317 RESID 83 (V): N 122.576 122.576 116.376 6.200 RESID 83 (V): C 176.340 176.340 173.719 2.621 RESID 83 (V): CA 61.197 61.197 60.594 0.603 RESID 83 (V): CB 29.392 29.392 34.821 -5.429 RESID 83 (V): H 8.664 8.664 7.706 0.958 RESID 84 (I): N 125.510 125.510 121.092 4.418 RESID 84 (I): CA 57.738 57.738 57.834 -0.096 RESID 84 (I): CB 37.121 37.121 37.452 -0.331 RESID 84 (I): H 8.282 8.282 8.378 -0.096 RESID 86 (M): N 121.740 121.740 118.252 3.488 RESID 86 (M): C 174.882 174.882 174.456 0.426 RESID 86 (M): CA 55.580 55.580 55.362 0.218 RESID 86 (M): CB 28.890 28.890 33.962 -5.072 RESID 86 (M): H 8.264 8.264 8.111 0.153 RESID 87 (A): N 124.732 124.732 127.306 -2.574 RESID 87 (A): C 175.941 175.941 175.616 0.325 RESID 87 (A): CA 49.850 49.850 52.650 -2.800 RESID 87 (A): CB 17.566 17.566 19.662 -2.096 RESID 87 (A): H 8.079 8.079 8.274 -0.195 RESID 88 (A): N 121.664 121.664 119.341 2.323 RESID 88 (A): C 177.523 177.523 176.181 1.342 RESID 88 (A): CA 56.151 56.151 52.845 3.306 RESID 88 (A): CB 17.463 17.463 19.256 -1.793 RESID 88 (A): H 7.951 7.951 7.737 0.214 RESID 89 (V): N 119.415 119.415 117.810 1.605 RESID 89 (V): C 176.857 176.857 175.367 1.490 RESID 89 (V): CA 61.836 61.836 63.177 -1.341 RESID 89 (V): CB 31.071 31.071 31.221 -0.150 RESID 89 (V): H 8.161 8.161 8.046 0.115 RESID 90 (K): N 121.221 121.221 117.219 4.002 RESID 90 (K): C 175.559 175.559 177.365 -1.806 RESID 90 (K): CA 56.083 56.083 56.980 -0.897 RESID 90 (K): CB 28.913 28.913 32.789 -3.877 RESID 90 (K): H 8.529 8.529 7.481 1.048 RESID 91 (Q): N 115.879 115.879 119.715 -3.836 RESID 91 (Q): C 176.950 176.950 177.600 -0.650 RESID 91 (Q): CA 57.921 57.921 59.051 -1.130 RESID 91 (Q): CB 27.235 27.235 28.902 -1.667 RESID 91 (Q): H 7.973 7.973 8.192 -0.219 RESID 92 (A): N 119.538 119.538 123.040 -3.502 RESID 92 (A): C 179.537 179.537 179.919 -0.382 RESID 92 (A): CA 54.245 54.245 55.139 -0.894 RESID 92 (A): CB 16.767 16.767 18.424 -1.657 RESID 92 (A): H 7.661 7.661 7.705 -0.044 RESID 93 (L): N 120.236 120.236 117.962 2.274 RESID 93 (L): C 179.075 179.075 179.042 0.033 RESID 93 (L): CA 57.787 57.787 57.349 0.438 RESID 93 (L): CB 40.557 40.557 40.580 -0.023 RESID 93 (L): H 8.544 8.544 7.840 0.704 RESID 94 (R): N 118.361 118.361 120.425 -2.064 RESID 94 (R): C 178.396 178.396 178.352 0.044 RESID 94 (R): CA 59.736 59.736 58.705 1.031 RESID 94 (R): CB 28.091 28.091 29.557 -1.466 RESID 94 (R): H 8.057 8.057 7.658 0.399 RESID 95 (E): N 115.851 115.851 119.390 -3.539 RESID 95 (E): C 179.794 179.794 178.963 0.831 RESID 95 (E): CA 58.217 58.217 59.486 -1.270 RESID 95 (E): CB 28.091 28.091 29.274 -1.183 RESID 95 (E): H 7.737 7.737 8.104 -0.367 RESID 96 (A): N 122.958 122.958 121.056 1.902 RESID 96 (A): C 181.313 181.313 179.244 2.069 RESID 96 (A): CA 54.302 54.302 54.675 -0.373 RESID 96 (A): CB 17.703 17.703 18.334 -0.631 RESID 96 (A): H 8.824 8.824 7.873 0.951 RESID 97 (G): N 108.363 108.363 107.019 1.344 RESID 97 (G): C 178.177 178.177 176.021 2.156 RESID 97 (G): CA 45.991 45.991 47.276 -1.286 RESID 97 (G): H 9.088 9.088 8.173 0.915 RESID 98 (D): N 122.197 122.197 120.905 1.292 RESID 98 (D): C 178.715 178.715 178.341 0.374 RESID 98 (D): CA 57.019 57.019 58.424 -1.405 RESID 98 (D): CB 38.479 38.479 40.977 -2.498 RESID 98 (D): H 8.102 8.102 8.017 0.085 RESID 99 (E): N 120.103 120.103 119.732 0.371 RESID 99 (E): C 179.513 179.513 179.170 0.343 RESID 99 (E): CA 53.752 53.752 59.271 -5.519 RESID 99 (E): CB 28.491 28.491 29.389 -0.898 RESID 99 (E): H 8.115 8.115 7.306 0.809 RESID 100 (F): N 120.218 120.218 117.230 2.988 RESID 100 (F): C 178.618 178.618 178.344 0.274 RESID 100 (F): CA 57.460 57.460 58.955 -1.495 RESID 100 (F): CB 40.336 40.336 38.231 2.104 RESID 100 (F): H 8.535 8.535 7.634 0.901 RESID 101 (E): N 117.531 117.531 120.420 -2.889 RESID 101 (E): C 177.339 177.339 178.795 -1.456 RESID 101 (E): CA 57.601 57.601 59.912 -2.311 RESID 101 (E): CB 28.593 28.593 29.791 -1.198 RESID 101 (E): H 8.032 8.032 8.283 -0.251 RESID 102 (L): N 116.641 116.641 118.665 -2.024 RESID 102 (L): CA 56.588 56.588 56.995 -0.407 RESID 102 (L): CB 40.773 40.773 42.109 -1.336 RESID 102 (L): H 7.369 7.369 7.971 -0.602 RESID 103 (R): N 115.854 115.854 117.670 -1.816 RESID 103 (R): C 177.605 177.605 178.958 -1.353 RESID 103 (R): CA 58.987 58.987 58.148 0.839 RESID 103 (R): CB 31.150 31.150 30.885 0.265 RESID 103 (R): H 7.472 7.472 7.631 -0.159 RESID 104 (Y): N 119.078 119.078 120.985 -1.907 RESID 104 (Y): C 174.962 174.962 176.206 -1.244 RESID 104 (Y): CA 60.841 60.841 60.088 0.753 RESID 104 (Y): CB 36.628 36.628 38.266 -1.638 RESID 104 (Y): H 7.904 7.904 8.601 -0.697 RESID 105 (R): N 119.378 119.378 118.391 0.987 RESID 105 (R): C 178.395 178.395 177.841 0.554 RESID 105 (R): CA 57.921 57.921 58.151 -0.230 RESID 105 (R): CB 27.794 27.794 29.324 -1.530 RESID 105 (R): H 7.195 7.195 7.803 -0.608 RESID 106 (R): N 118.875 118.875 119.645 -0.770 RESID 106 (R): C 177.257 177.257 176.309 0.948 RESID 106 (R): CA 56.915 56.915 58.385 -1.470 RESID 106 (R): CB 27.554 27.554 30.537 -2.983 RESID 106 (R): H 8.452 8.452 7.614 0.838 RESID 107 (A): N 121.864 121.864 116.668 5.196 RESID 107 (A): C 175.701 175.701 174.874 0.827 RESID 107 (A): CA 54.644 54.644 52.811 1.833 RESID 107 (A): CB 17.063 17.063 18.520 -1.457 RESID 107 (A): H 7.839 7.839 8.026 -0.187 RESID 108 (F): N 121.984 121.984 116.248 5.736 RESID 108 (F): C 174.982 174.982 174.624 0.358 RESID 108 (F): CA 57.042 57.042 58.280 -1.238 RESID 108 (F): CB 39.838 39.838 41.051 -1.213 RESID 108 (F): H 8.392 8.392 8.080 0.312 RESID 109 (S): N 114.585 114.585 112.276 2.309 RESID 109 (S): C 175.421 175.421 173.134 2.287 RESID 109 (S): CA 55.044 55.044 57.736 -2.692 RESID 109 (S): CB 63.241 63.241 65.072 -1.831 RESID 109 (S): H 7.810 7.810 7.660 0.150 RESID 110 (D): N 119.725 119.725 121.183 -1.458 RESID 110 (D): C 178.196 178.196 177.300 0.896 RESID 110 (D): CA 55.980 55.980 56.268 -0.288 RESID 110 (D): CB 37.840 37.840 39.920 -2.080 RESID 110 (D): H 8.380 8.380 8.326 0.054 RESID 111 (L): N 120.827 120.827 118.715 2.112 RESID 111 (L): C 178.804 178.804 177.855 0.949 RESID 111 (L): CA 57.099 57.099 58.014 -0.915 RESID 111 (L): CB 40.797 40.797 41.843 -1.046 RESID 111 (L): H 7.783 7.783 7.646 0.137 RESID 112 (T): N 109.101 109.101 111.693 -2.592 RESID 112 (T): C 177.157 177.157 175.297 1.860 RESID 112 (T): CA 64.690 64.690 65.034 -0.344 RESID 112 (T): CB 67.407 67.407 68.530 -1.123 RESID 112 (T): H 8.331 8.331 7.673 0.658 RESID 113 (S): N 115.811 115.811 114.190 1.621 RESID 113 (S): C 175.319 175.319 175.310 0.009 RESID 113 (S): CA 59.736 59.736 59.611 0.125 RESID 113 (S): CB 62.213 62.213 63.330 -1.117 RESID 113 (S): H 7.645 7.645 7.923 -0.278 RESID 114 (Q): N 118.421 118.421 120.564 -2.143 RESID 114 (Q): C 175.978 175.978 176.839 -0.861 RESID 114 (Q): CA 56.459 56.459 57.682 -1.223 RESID 114 (Q): CB 28.011 28.011 29.057 -1.046 RESID 114 (Q): H 7.614 7.614 7.430 0.184 RESID 115 (L): N 118.236 118.236 110.674 7.562 RESID 115 (L): C 176.198 176.198 176.961 -0.763 RESID 115 (L): CA 54.804 54.804 54.945 -0.141 RESID 115 (L): CB 42.555 42.555 42.914 -0.359 RESID 115 (L): H 7.383 7.383 7.876 -0.493 RESID 116 (H): N 119.694 119.694 117.659 2.035 RESID 116 (H): C 174.122 174.122 174.352 -0.230 RESID 116 (H): CA 56.379 56.379 57.244 -0.865 RESID 116 (H): CB 28.251 28.251 29.715 -1.464 RESID 116 (H): H 8.158 8.158 7.705 0.453 RESID 117 (I): N 122.347 122.347 114.166 8.181 RESID 117 (I): C 176.377 176.377 176.441 -0.064 RESID 117 (I): CA 60.717 60.717 61.568 -0.851 RESID 117 (I): CB 37.224 37.224 34.848 2.376 RESID 117 (I): H 8.658 8.658 8.446 0.212 RESID 118 (T): N 115.798 115.798 116.016 -0.218 RESID 118 (T): CA 57.921 57.921 64.282 -6.361 RESID 118 (T): CB 63.434 63.434 68.157 -4.723 RESID 118 (T): H 8.227 8.227 8.046 0.181 RESID 120 (G): N 109.574 109.574 106.834 2.740 RESID 120 (G): C 180.495 180.495 174.351 6.144 RESID 120 (G): CA 44.393 44.393 44.653 -0.260 RESID 120 (G): H 8.429 8.429 7.650 0.779 RESID 121 (T): N 113.419 113.419 115.011 -1.592 RESID 121 (T): C 178.096 178.096 175.464 2.632 RESID 121 (T): CA 62.041 62.041 63.415 -1.374 RESID 121 (T): CB 63.994 63.994 68.799 -4.805 RESID 121 (T): H 7.774 7.774 8.419 -0.645 RESID 122 (A): N 121.876 121.876 123.630 -1.754 RESID 122 (A): C 177.397 177.397 178.666 -1.269 RESID 122 (A): CA 52.624 52.624 52.529 0.095 RESID 122 (A): CB 18.525 18.525 19.253 -0.729 RESID 122 (A): H 7.944 7.944 7.305 0.639 RESID 123 (Y): N 120.931 120.931 115.521 5.410 RESID 123 (Y): C 176.060 176.060 177.401 -1.341 RESID 123 (Y): CA 60.055 60.055 60.542 -0.487 RESID 123 (Y): CB 36.482 36.482 36.828 -0.346 RESID 123 (Y): H 8.748 8.748 8.478 0.270 RESID 124 (Q): N 115.002 115.002 120.126 -5.124 RESID 124 (Q): C 178.098 178.098 178.713 -0.615 RESID 124 (Q): CA 58.640 58.640 59.392 -0.751 RESID 124 (Q): CB 26.516 26.516 27.621 -1.105 RESID 124 (Q): H 8.454 8.454 8.059 0.395 RESID 125 (S): N 114.135 114.135 114.707 -0.572 RESID 125 (S): C 179.557 179.557 176.078 3.479 RESID 125 (S): CA 61.357 61.357 60.458 0.899 RESID 125 (S): CB 61.357 61.357 63.025 -1.668 RESID 125 (S): H 7.283 7.283 7.726 -0.443 RESID 126 (F): N 113.327 113.327 123.245 -9.918 RESID 126 (F): C 174.879 174.879 177.039 -2.160 RESID 126 (F): CA 61.117 61.117 60.400 0.717 RESID 126 (F): CB 37.703 37.703 38.650 -0.947 RESID 126 (F): H 6.606 6.606 7.963 -1.357 RESID 127 (E): N 119.398 119.398 118.105 1.293 RESID 127 (E): C 176.857 176.857 178.717 -1.860 RESID 127 (E): CA 58.058 58.058 59.656 -1.598 RESID 127 (E): CB 28.890 28.890 29.089 -0.199 RESID 127 (E): H 8.546 8.546 8.656 -0.110 RESID 128 (Q): N 114.754 114.754 119.610 -4.856 RESID 128 (Q): C 178.356 178.356 178.128 0.228 RESID 128 (Q): CA 58.080 58.080 58.796 -0.716 RESID 128 (Q): CB 26.995 26.995 28.386 -1.391 RESID 128 (Q): H 7.525 7.525 7.317 0.208 RESID 129 (V): N 118.194 118.194 119.946 -1.752 RESID 129 (V): C 177.756 177.756 177.514 0.242 RESID 129 (V): CA 65.090 65.090 65.631 -0.541 RESID 129 (V): CB 30.249 30.249 31.691 -1.442 RESID 129 (V): H 7.036 7.036 7.671 -0.635 RESID 130 (V): N 119.459 119.459 119.307 0.152 RESID 130 (V): C 177.714 177.714 176.950 0.764 RESID 130 (V): CA 65.409 65.409 66.052 -0.643 RESID 130 (V): CB 29.472 29.472 30.789 -1.317 RESID 130 (V): H 7.831 7.831 7.725 0.106 RESID 131 (N): N 117.212 117.212 118.127 -0.915 RESID 131 (N): C 178.775 178.775 177.193 1.582 RESID 131 (N): CA 54.644 54.644 56.611 -1.967 RESID 131 (N): CB 36.265 36.265 38.613 -2.348 RESID 131 (N): H 8.374 8.374 8.097 0.277 RESID 132 (E): N 118.393 118.393 119.241 -0.848 RESID 132 (E): C 179.097 179.097 178.346 0.751 RESID 132 (E): CA 57.978 57.978 58.471 -0.493 RESID 132 (E): CB 27.372 27.372 29.657 -2.285 RESID 132 (E): H 7.226 7.226 7.592 -0.366 RESID 133 (L): N 120.835 120.835 118.776 2.059 RESID 133 (L): C 178.016 178.016 176.494 1.522 RESID 133 (L): CA 56.802 56.802 56.178 0.623 RESID 133 (L): CB 39.781 39.781 41.779 -1.998 RESID 133 (L): H 7.467 7.467 6.954 0.513 RESID 134 (F): N 112.847 112.847 116.214 -3.367 RESID 134 (F): C 176.258 176.258 177.372 -1.114 RESID 134 (F): CA 56.539 56.539 56.608 -0.069 RESID 134 (F): CB 37.863 37.863 40.249 -2.386 RESID 134 (F): H 6.926 6.926 7.750 -0.824 RESID 135 (R): N 123.664 123.664 122.500 1.164 RESID 135 (R): C 176.957 176.957 176.073 0.884 RESID 135 (R): CA 58.937 58.937 59.103 -0.166 RESID 135 (R): CB 28.011 28.011 30.192 -2.181 RESID 135 (R): H 7.144 7.144 7.870 -0.726 RESID 136 (D): N 116.448 116.448 113.730 2.718 RESID 136 (D): C 175.339 175.339 175.884 -0.545 RESID 136 (D): CA 53.343 53.343 52.644 0.699 RESID 136 (D): CB 39.598 39.598 40.988 -1.390 RESID 136 (D): H 8.607 8.607 7.898 0.709 RESID 137 (G): N 108.506 108.506 109.279 -0.773 RESID 137 (G): C 172.324 172.324 172.997 -0.673 RESID 137 (G): CA 42.795 42.795 45.436 -2.641 RESID 137 (G): H 7.468 7.468 7.945 -0.477 RESID 138 (V): N 120.519 120.519 124.006 -3.487 RESID 138 (V): C 174.160 174.160 173.876 0.284 RESID 138 (V): CA 61.893 61.893 61.225 0.668 RESID 138 (V): CB 30.808 30.808 32.095 -1.287 RESID 138 (V): H 8.181 8.181 7.495 0.686 RESID 139 (N): N 115.573 115.573 124.943 -9.370 RESID 139 (N): C 174.959 174.959 175.491 -0.532 RESID 139 (N): CA 51.025 51.025 52.361 -1.336 RESID 139 (N): CB 38.639 38.639 39.621 -0.982 RESID 139 (N): H 6.261 6.261 8.371 -2.110 RESID 140 (W): N 118.231 118.231 126.013 -7.782 RESID 140 (W): C 177.976 177.976 177.187 0.789 RESID 140 (W): CA 60.135 60.135 59.029 1.106 RESID 140 (W): CB 29.609 29.609 28.253 1.356 RESID 140 (W): H 8.413 8.413 8.049 0.364 RESID 141 (G): N 106.238 106.238 106.209 0.029 RESID 141 (G): C 177.297 177.297 175.723 1.574 RESID 141 (G): CA 46.471 46.471 45.672 0.798 RESID 141 (G): H 8.494 8.494 8.179 0.315 RESID 142 (R): N 121.156 121.156 121.902 -0.746 RESID 142 (R): C 177.457 177.457 178.021 -0.564 RESID 142 (R): CA 57.498 57.498 57.039 0.459 RESID 142 (R): CB 29.609 29.609 30.022 -0.413 RESID 142 (R): H 8.104 8.104 7.678 0.426 RESID 143 (I): N 120.888 120.888 120.744 0.144 RESID 143 (I): C 177.756 177.756 176.489 1.267 RESID 143 (I): CA 65.889 65.889 64.971 0.918 RESID 143 (I): CB 35.603 35.603 37.945 -2.342 RESID 143 (I): H 7.696 7.696 8.387 -0.691 RESID 144 (V): N 120.958 120.958 115.846 5.112 RESID 144 (V): C 177.557 177.557 177.365 0.192 RESID 144 (V): CA 67.088 67.088 65.924 1.164 RESID 144 (V): CB 30.089 30.089 30.737 -0.648 RESID 144 (V): H 8.229 8.229 7.437 0.792 RESID 145 (A): N 121.229 121.229 123.060 -1.831 RESID 145 (A): C 177.999 177.999 178.921 -0.922 RESID 145 (A): CA 54.062 54.062 54.108 -0.046 RESID 145 (A): CB 16.983 16.983 17.779 -0.796 RESID 145 (A): H 7.579 7.579 7.122 0.457 RESID 146 (F): N 119.338 119.338 118.300 1.038 RESID 146 (F): C 179.432 179.432 177.628 1.804 RESID 146 (F): CA 61.169 61.169 60.915 0.254 RESID 146 (F): CB 37.863 37.863 38.266 -0.403 RESID 146 (F): H 7.985 7.985 8.390 -0.405 RESID 147 (F): N 119.900 119.900 117.848 2.052 RESID 147 (F): C 177.399 177.399 178.629 -1.230 RESID 147 (F): CA 59.119 59.119 61.178 -2.059 RESID 147 (F): CB 39.438 39.438 38.144 1.294 RESID 147 (F): H 7.824 7.824 7.914 -0.090 RESID 148 (S): N 114.725 114.725 115.143 -0.418 RESID 148 (S): C 177.357 177.357 176.636 0.721 RESID 148 (S): CA 63.115 63.115 60.903 2.212 RESID 148 (S): CB 61.893 61.893 63.312 -1.419 RESID 148 (S): H 8.423 8.423 7.831 0.592 RESID 149 (F): N 124.361 124.361 120.793 3.568 RESID 149 (F): C 176.338 176.338 178.153 -1.815 RESID 149 (F): CA 59.336 59.336 58.990 0.346 RESID 149 (F): CB 37.281 37.281 38.181 -0.900 RESID 149 (F): H 9.097 9.097 8.376 0.721 RESID 150 (G): N 105.935 105.935 106.195 -0.260 RESID 150 (G): C 176.398 176.398 176.005 0.393 RESID 150 (G): CA 47.030 47.030 46.147 0.883 RESID 150 (G): H 7.937 7.937 8.902 -0.965 RESID 151 (G): N 107.449 107.449 109.357 -1.908 RESID 151 (G): C 174.300 174.300 175.722 -1.422 RESID 151 (G): CA 46.950 46.950 46.237 0.713 RESID 151 (G): H 8.803 8.803 8.197 0.606 RESID 152 (A): N 124.384 124.384 124.723 -0.339 RESID 152 (A): C 177.636 177.636 178.877 -1.241 RESID 152 (A): CA 54.142 54.142 54.988 -0.846 RESID 152 (A): CB 17.063 17.063 18.754 -1.691 RESID 152 (A): H 8.232 8.232 8.258 -0.026 RESID 153 (L): N 118.871 118.871 118.512 0.359 RESID 153 (L): C 179.937 179.937 178.063 1.874 RESID 153 (L): CA 56.588 56.588 57.103 -0.515 RESID 153 (L): CB 40.660 40.660 41.346 -0.686 RESID 153 (L): H 8.159 8.159 7.624 0.535 RESID 154 (C): N 118.554 118.554 117.423 1.131 RESID 154 (C): C 177.332 177.332 176.998 0.334 RESID 154 (C): CA 60.296 60.296 62.758 -2.462 RESID 154 (C): CB 25.237 25.237 26.538 -1.302 RESID 154 (C): H 8.049 8.049 7.896 0.153 RESID 155 (V): N 118.474 118.474 118.931 -0.457 RESID 155 (V): C 175.723 175.723 177.534 -1.811 RESID 155 (V): CA 66.129 66.129 65.668 0.461 RESID 155 (V): CB 30.728 30.728 31.157 -0.429 RESID 155 (V): H 8.016 8.016 7.327 0.689 RESID 156 (E): N 119.114 119.114 119.532 -0.418 RESID 156 (E): C 178.036 178.036 178.640 -0.604 RESID 156 (E): CA 61.278 61.278 58.923 2.355 RESID 156 (E): CB 27.452 27.452 30.124 -2.672 RESID 156 (E): H 8.025 8.025 7.531 0.494 RESID 157 (S): N 113.391 113.391 116.064 -2.673 RESID 157 (S): C 175.299 175.299 176.811 -1.512 RESID 157 (S): CA 62.373 62.373 61.882 0.492 RESID 157 (S): CB 60.854 60.854 63.055 -2.201 RESID 157 (S): H 7.629 7.629 8.501 -0.872 RESID 158 (V): N 120.493 120.493 120.171 0.322 RESID 158 (V): C 173.977 173.977 177.131 -3.154 RESID 158 (V): CA 65.729 65.729 65.564 0.165 RESID 158 (V): CB 29.609 29.609 31.849 -2.240 RESID 158 (V): H 7.374 7.374 7.648 -0.274 RESID 159 (D): N 123.215 123.215 119.999 3.216 RESID 159 (D): C 177.696 177.696 176.573 1.123 RESID 159 (D): CA 56.619 56.619 56.016 0.603 RESID 159 (D): CB 39.918 39.918 40.740 -0.822 RESID 159 (D): H 8.309 8.309 7.912 0.397 RESID 160 (K): N 115.648 115.648 117.286 -1.638 RESID 160 (K): C 174.839 174.839 176.770 -1.931 RESID 160 (K): CA 55.101 55.101 56.826 -1.725 RESID 160 (K): CB 30.488 30.488 33.680 -3.192 RESID 160 (K): H 7.541 7.541 7.479 0.062 RESID 161 (E): N 113.911 113.911 118.816 -4.905 RESID 161 (E): C 175.781 175.781 175.974 -0.193 RESID 161 (E): CA 56.779 56.779 56.481 0.298 RESID 161 (E): CB 25.054 25.054 32.652 -7.598 RESID 161 (E): H 7.842 7.842 7.846 -0.004 RESID 162 (M): N 118.882 118.882 119.112 -0.230 RESID 162 (M): C 176.597 176.597 174.579 2.018 RESID 162 (M): CA 52.646 52.646 55.669 -3.023 RESID 162 (M): CB 30.488 30.488 32.622 -2.134 RESID 162 (M): H 8.420 8.420 8.183 0.237 RESID 163 (Q): N 119.366 119.366 118.468 0.898 RESID 163 (Q): C 177.397 177.397 174.927 2.470 RESID 163 (Q): CA 59.176 59.176 57.273 1.903 RESID 163 (Q): CB 26.093 26.093 28.125 -2.032 RESID 163 (Q): H 8.615 8.615 7.895 0.720 RESID 164 (V): N 116.957 116.957 118.159 -1.202 RESID 164 (V): C 175.459 175.459 176.748 -1.289 RESID 164 (V): CA 62.852 62.852 64.246 -1.394 RESID 164 (V): CB 30.089 30.089 31.372 -1.283 RESID 164 (V): H 7.938 7.938 8.413 -0.475 RESID 165 (L): N 117.124 117.124 118.829 -1.705 RESID 165 (L): C 177.714 177.714 178.213 -0.499 RESID 165 (L): CA 55.683 55.683 57.325 -1.643 RESID 165 (L): CB 39.678 39.678 41.202 -1.524 RESID 165 (L): H 7.741 7.741 8.169 -0.428 RESID 166 (V): N 119.434 119.434 119.855 -0.421 RESID 166 (V): C 176.817 176.817 177.986 -1.169 RESID 166 (V): CA 66.848 66.848 66.653 0.195 RESID 166 (V): CB 29.370 29.370 30.724 -1.354 RESID 166 (V): H 7.342 7.342 8.217 -0.875 RESID 167 (S): N 110.775 110.775 114.074 -3.299 RESID 167 (S): C 176.737 176.737 176.304 0.433 RESID 167 (S): CA 60.215 60.215 61.197 -0.982 RESID 167 (S): CB 61.654 61.654 62.596 -0.942 RESID 167 (S): H 8.099 8.099 7.620 0.479 RESID 168 (R): N 122.916 122.916 122.454 0.462 RESID 168 (R): C 175.439 175.439 178.442 -3.003 RESID 168 (R): CA 60.615 60.615 59.307 1.308 RESID 168 (R): CB 28.011 28.011 30.029 -2.018 RESID 168 (R): H 6.596 6.596 7.316 -0.720 RESID 169 (I): N 118.335 118.335 120.284 -1.949 RESID 169 (I): C 177.779 177.779 177.709 0.070 RESID 169 (I): CA 64.131 64.131 65.634 -1.503 RESID 169 (I): CB 36.961 36.961 38.070 -1.109 RESID 169 (I): H 7.928 7.928 8.464 -0.536 RESID 170 (A): N 119.271 119.271 122.208 -2.937 RESID 170 (A): C 179.195 179.195 179.445 -0.250 RESID 170 (A): CA 53.902 53.902 54.917 -1.015 RESID 170 (A): CB 16.824 16.824 18.124 -1.300 RESID 170 (A): H 7.672 7.672 8.585 -0.913 RESID 171 (A): N 120.393 120.393 120.756 -0.363 RESID 171 (A): C 180.833 180.833 178.689 2.144 RESID 171 (A): CA 54.142 54.142 54.481 -0.339 RESID 171 (A): CB 16.504 16.504 18.235 -1.731 RESID 171 (A): H 7.258 7.258 7.567 -0.309 RESID 172 (W): N 121.501 121.501 120.169 1.332 RESID 172 (W): C 179.350 179.350 177.889 1.461 RESID 172 (W): CA 57.019 57.019 59.051 -2.032 RESID 172 (W): CB 27.292 27.292 28.956 -1.664 RESID 172 (W): H 8.936 8.936 7.769 1.167 RESID 173 (M): N 117.211 117.211 118.810 -1.599 RESID 173 (M): C 176.158 176.158 178.069 -1.911 RESID 173 (M): CA 60.238 60.238 58.342 1.896 RESID 173 (M): CB 28.833 28.833 32.215 -3.382 RESID 173 (M): H 8.885 8.885 8.716 0.169 RESID 174 (A): N 120.901 120.901 121.329 -0.428 RESID 174 (A): C 178.875 178.875 179.568 -0.693 RESID 174 (A): CA 54.861 54.861 55.156 -0.295 RESID 174 (A): CB 16.687 16.687 18.321 -1.634 RESID 174 (A): H 8.206 8.206 8.063 0.143 RESID 175 (T): N 116.591 116.591 117.170 -0.579 RESID 175 (T): C 174.782 174.782 176.609 -1.827 RESID 175 (T): CA 66.209 66.209 66.991 -0.782 RESID 175 (T): CB 68.046 68.046 69.082 -1.036 RESID 175 (T): H 8.530 8.530 7.558 0.972 RESID 176 (Y): N 123.375 123.375 123.055 0.320 RESID 176 (Y): C 179.255 179.255 177.632 1.623 RESID 176 (Y): CA 62.373 62.373 62.254 0.119 RESID 176 (Y): CB 37.863 37.863 38.911 -1.048 RESID 176 (Y): H 8.822 8.822 8.368 0.454 RESID 177 (L): N 119.511 119.511 119.659 -0.148 RESID 177 (L): C 177.979 177.979 178.801 -0.822 RESID 177 (L): CA 58.457 58.457 58.702 -0.245 RESID 177 (L): CB 41.276 41.276 41.586 -0.310 RESID 177 (L): H 8.759 8.759 8.869 -0.110 RESID 178 (N): N 117.233 117.233 116.503 0.730 RESID 178 (N): C 176.021 176.021 177.215 -1.194 RESID 178 (N): CA 55.843 55.843 55.541 0.302 RESID 178 (N): CB 38.103 38.103 38.942 -0.839 RESID 178 (N): H 8.333 8.333 7.792 0.541 RESID 179 (D): N 115.264 115.264 120.430 -5.166 RESID 179 (D): C 177.557 177.557 176.897 0.660 RESID 179 (D): CA 55.900 55.900 56.733 -0.833 RESID 179 (D): CB 39.279 39.279 41.254 -1.975 RESID 179 (D): H 8.451 8.451 8.252 0.199 RESID 180 (H): N 111.728 111.728 113.435 -1.707 RESID 180 (H): C 175.479 175.479 174.911 0.568 RESID 180 (H): CA 55.421 55.421 55.568 -0.147 RESID 180 (H): CB 29.609 29.609 31.871 -2.262 RESID 180 (H): H 8.073 8.073 7.548 0.525 RESID 181 (L): N 116.833 116.833 121.353 -4.520 RESID 181 (L): C 176.160 176.160 178.257 -2.097 RESID 181 (L): CA 55.021 55.021 56.886 -1.865 RESID 181 (L): CB 41.756 41.756 42.047 -0.291 RESID 181 (L): H 7.183 7.183 7.866 -0.683 RESID 182 (E): N 121.364 121.364 120.843 0.521 RESID 182 (E): CA 61.014 61.014 62.029 -1.016 RESID 182 (E): CB 25.956 25.956 28.221 -2.265 RESID 182 (E): H 8.596 8.596 8.309 0.287 RESID 184 (W): N 117.804 117.804 120.347 -2.543 RESID 184 (W): C 179.217 179.217 177.626 1.591 RESID 184 (W): CA 65.672 65.672 59.864 5.808 RESID 184 (W): CB 29.073 29.073 30.035 -0.962 RESID 184 (W): H 7.070 7.070 7.628 -0.558 RESID 185 (I): N 121.825 121.825 119.304 2.521 RESID 185 (I): C 178.655 178.655 178.215 0.440 RESID 185 (I): CA 65.272 65.272 64.926 0.346 RESID 185 (I): CB 35.945 35.945 37.860 -1.915 RESID 185 (I): H 8.396 8.396 8.034 0.362 RESID 186 (Q): N 116.489 116.489 117.923 -1.434 RESID 186 (Q): C 179.035 179.035 177.735 1.300 RESID 186 (Q): CA 57.818 57.818 58.732 -0.914 RESID 186 (Q): CB 26.813 26.813 28.782 -1.969 RESID 186 (Q): H 8.374 8.374 8.025 0.349 RESID 187 (E): N 118.764 118.764 118.036 0.728 RESID 187 (E): C 176.458 176.458 177.765 -1.307 RESID 187 (E): CA 57.019 57.019 57.504 -0.485 RESID 187 (E): CB 28.411 28.411 30.005 -1.594 RESID 187 (E): H 7.515 7.515 7.603 -0.088 RESID 188 (N): N 116.561 116.561 117.197 -0.636 RESID 188 (N): C 173.620 173.620 174.754 -1.134 RESID 188 (N): CA 52.863 52.863 53.019 -0.156 RESID 188 (N): CB 36.721 36.721 38.709 -1.988 RESID 188 (N): H 7.092 7.092 7.834 -0.742 RESID 189 (G): N 104.897 104.897 107.755 -2.858 RESID 189 (G): C 175.658 175.658 174.467 1.191 RESID 189 (G): CA 44.792 44.792 45.034 -0.242 RESID 189 (G): H 7.339 7.339 7.429 -0.090 RESID 190 (G): N 108.292 108.292 109.456 -1.164 RESID 190 (G): C 173.021 173.021 175.122 -2.101 RESID 190 (G): CA 43.354 43.354 44.861 -1.507 RESID 190 (G): H 8.462 8.462 7.956 0.506 RESID 191 (W): N 118.031 118.031 121.001 -2.970 RESID 191 (W): C 178.136 178.136 178.507 -0.371 RESID 191 (W): CA 59.416 59.416 61.574 -2.158 RESID 191 (W): CB 28.650 28.650 29.085 -0.435 RESID 191 (W): H 8.673 8.673 8.429 0.244 RESID 192 (D): N 117.298 117.298 118.852 -1.554 RESID 192 (D): C 179.058 179.058 178.742 0.316 RESID 192 (D): CA 56.859 56.859 58.123 -1.264 RESID 192 (D): CB 39.279 39.279 39.986 -0.707 RESID 192 (D): H 8.846 8.846 8.762 0.084 RESID 193 (T): N 116.061 116.061 116.889 -0.828 RESID 193 (T): C 174.979 174.979 175.805 -0.826 RESID 193 (T): CA 65.649 65.649 65.683 -0.034 RESID 193 (T): CB 67.327 67.327 69.240 -1.913 RESID 193 (T): H 7.431 7.431 7.501 -0.070 RESID 194 (F): N 121.789 121.789 123.883 -2.094 RESID 194 (F): C 176.418 176.418 176.797 -0.379 RESID 194 (F): CA 61.014 61.014 60.422 0.592 RESID 194 (F): CB 36.881 36.881 38.685 -1.804 RESID 194 (F): H 6.527 6.527 8.776 -2.249 RESID 195 (V): N 116.988 116.988 118.299 -1.311 RESID 195 (V): C 178.078 178.078 177.589 0.489 RESID 195 (V): CA 65.752 65.752 66.143 -0.391 RESID 195 (V): CB 30.488 30.488 30.994 -0.506 RESID 195 (V): H 7.747 7.747 8.461 -0.714 RESID 196 (E): N 120.171 120.171 120.588 -0.417 RESID 196 (E): C 177.976 177.976 179.210 -1.234 RESID 196 (E): CA 58.320 58.320 59.714 -1.393 RESID 196 (E): CB 28.673 28.673 29.647 -0.974 RESID 196 (E): H 7.497 7.497 7.312 0.185 RESID 197 (L): N 117.210 117.210 120.092 -2.882 RESID 197 (L): C 178.376 178.376 179.020 -0.644 RESID 197 (L): CA 55.900 55.900 57.531 -1.631 RESID 197 (L): CB 42.395 42.395 41.620 0.775 RESID 197 (L): H 7.626 7.626 8.441 -0.815 RESID 198 (Y): N 115.681 115.681 117.467 -1.786 RESID 198 (Y): C 176.577 176.577 176.837 -0.260 RESID 198 (Y): CA 58.377 58.377 59.102 -0.725 RESID 198 (Y): CB 37.521 37.521 39.317 -1.796 RESID 198 (Y): H 8.081 8.081 7.893 0.188 RESID 199 (G): N 108.201 108.201 107.035 1.166 RESID 199 (G): C 173.640 173.640 175.118 -1.478 RESID 199 (G): CA 44.553 44.553 44.621 -0.068 RESID 199 (G): H 8.032 8.032 7.524 0.508 RESID 200 (N): N 118.385 118.385 117.412 0.973 RESID 200 (N): C 175.081 175.081 174.328 0.753 RESID 200 (N): CA 52.784 52.784 54.851 -2.067 RESID 200 (N): CB 37.441 37.441 37.160 0.281 RESID 200 (N): H 8.300 8.300 8.507 -0.207 RESID 201 (N): N 118.772 118.772 115.649 3.123 RESID 201 (N): C 175.239 175.239 173.974 1.265 RESID 201 (N): CA 55.660 55.660 54.165 1.495 RESID 201 (N): CB 37.441 37.441 40.044 -2.603 RESID 201 (N): H 8.351 8.351 7.689 0.662 RESID 202 (A): N 123.312 123.312 121.784 1.528 RESID 202 (A): C 178.056 178.056 177.050 1.006 RESID 202 (A): CA 52.384 52.384 53.203 -0.819 RESID 202 (A): CB 17.543 17.543 17.801 -0.258 RESID 202 (A): H 8.096 8.096 8.605 -0.509 RESID 203 (A): N 121.596 121.596 117.343 4.253 RESID 203 (A): C 178.056 178.056 176.965 1.091 RESID 203 (A): CA 52.224 52.224 53.478 -1.254 RESID 203 (A): CB 17.303 17.303 17.299 0.004 RESID 203 (A): H 8.048 8.048 8.287 -0.239 RESID 204 (A): N 122.138 122.138 119.414 2.724 RESID 204 (A): C 178.516 178.516 176.794 1.722 RESID 204 (A): CA 52.384 52.384 53.013 -0.629 RESID 204 (A): CB 17.303 17.303 20.000 -2.697 RESID 204 (A): H 7.948 7.948 8.056 -0.108 RESID 205 (E): N 118.578 118.578 118.370 0.208 RESID 205 (E): C 177.137 177.137 175.568 1.569 RESID 205 (E): CA 56.699 56.699 56.539 0.160 RESID 205 (E): CB 28.411 28.411 31.786 -3.375 RESID 205 (E): H 8.204 8.204 8.522 -0.318 RESID 206 (S): N 115.312 115.312 115.558 -0.246 RESID 206 (S): C 174.719 174.719 174.843 -0.124 RESID 206 (S): CA 58.377 58.377 58.464 -0.087 RESID 206 (S): CB 62.373 62.373 63.139 -0.766 RESID 206 (S): H 8.045 8.045 8.260 -0.215 RESID 207 (R): N 121.799 121.799 120.384 1.415 RESID 207 (R): C 175.978 175.978 176.421 -0.443 RESID 207 (R): CA 55.740 55.740 57.095 -1.355 RESID 207 (R): CB 28.571 28.571 30.426 -1.855 RESID 207 (R): H 7.999 7.999 8.165 -0.166 RESID 208 (K): N 121.165 121.165 119.186 1.979 RESID 208 (K): C 177.157 177.157 175.699 1.458 RESID 208 (K): CA 56.220 56.220 56.468 -0.248 RESID 208 (K): CB 31.128 31.128 31.404 -0.276 RESID 208 (K): H 8.164 8.164 7.979 0.185 RESID 209 (G): N 109.505 109.505 106.696 2.809 RESID 209 (G): C 173.900 173.900 175.724 -1.824 RESID 209 (G): CA 44.553 44.553 44.962 -0.409 RESID 209 (G): H 8.342 8.342 8.280 0.062 RESID 210 (Q): N 119.207 119.207 122.365 -3.158 RESID 210 (Q): C 176.877 176.877 177.768 -0.891 RESID 210 (Q): CA 55.101 55.101 58.354 -3.253 RESID 210 (Q): CB 28.011 28.011 28.684 -0.673 RESID 210 (Q): H 8.060 8.060 8.688 -0.628 RESID 211 (E): N 121.150 121.150 118.682 2.468 RESID 211 (E): C 175.741 175.741 177.533 -1.792 RESID 211 (E): CA 56.300 56.300 57.429 -1.129 RESID 211 (E): CB 28.913 28.913 29.627 -0.714 RESID 211 (E): H 8.517 8.517 8.672 -0.155 N HA C CA CB H RESID 4 (M): 2.008 ----- 1.259 -0.714 -3.370 0.059 RESID 5 (S): -0.507 ----- -0.765 -0.459 -1.111 0.147 RESID 6 (Q): 2.219 ----- -0.064 0.164 0.239 -0.164 RESID 7 (S): -1.412 ----- -0.305 -5.979 -1.112 -0.285 RESID 8 (N): 0.151 ----- 0.445 -3.728 -2.035 0.175 RESID 9 (R): 2.174 ----- -0.682 -0.739 1.726 -0.867 RESID 10 (E): -1.503 ----- 1.562 -2.444 -1.087 0.563 RESID 11 (L): -1.854 ----- 0.270 -0.885 -2.043 -0.238 RESID 12 (V): -0.724 ----- -1.289 0.874 -0.694 -0.032 RESID 13 (V): 2.626 ----- 0.998 0.537 -2.780 0.730 RESID 14 (D): -1.499 ----- -1.172 0.858 1.610 0.136 RESID 15 (F): -0.100 ----- 0.238 1.177 -0.578 0.525 RESID 16 (L): -4.692 ----- -3.165 -1.339 -1.885 0.982 RESID 17 (S): -0.297 ----- 0.675 1.002 -2.283 -0.096 RESID 18 (Y): 1.295 ----- 0.805 -2.387 -2.109 -0.513 RESID 19 (K): 1.447 ----- 1.458 -2.525 -3.549 0.467 RESID 20 (L): -0.794 ----- 0.516 0.684 -2.982 0.992 RESID 21 (S): 1.749 ----- 1.886 -0.438 -1.178 -0.252 RESID 22 (Q): 4.195 ----- -0.411 -0.650 -1.327 0.218 RESID 23 (K): -0.285 ----- -2.090 -3.952 -2.972 -0.715 RESID 24 (G): -1.871 ----- -0.238 -0.452 ----- -0.474 RESID 25 (Y): -0.753 ----- 0.851 0.670 -2.724 -0.212 RESID 26 (S): -2.651 ----- -0.505 -0.834 -0.229 -0.067 RESID 27 (W): -0.082 ----- -2.323 -0.835 0.933 0.252 RESID 28 (S): -1.973 ----- -2.999 5.926 -0.479 0.440 RESID 29 (Q): 2.299 ----- -0.374 -1.885 -0.597 -0.261 RESID 30 (F): -7.482 ----- 0.050 -4.879 -2.127 -1.346 RESID 31 (S): 2.596 ----- 0.193 -0.884 -2.738 -0.797 RESID 32 (D): 1.611 ----- -0.749 -2.033 -0.670 -0.279 RESID 33 (V): 2.575 ----- -0.758 -2.200 -0.652 -0.230 RESID 34 (E): 6.385 ----- 0.818 -1.867 1.563 -0.377 RESID 35 (E): 3.645 ----- 0.444 0.199 -1.240 -0.411 RESID 36 (N): 1.113 ----- 0.969 -0.033 -0.943 0.321 RESID 37 (R): 2.044 ----- 0.993 -0.482 -2.070 0.483 RESID 38 (T): -1.305 ----- 0.395 -0.789 -0.160 -0.234 RESID 39 (E): 0.369 ----- -0.001 -0.655 -2.649 0.214 RESID 40 (A): 1.666 ----- ----- -0.308 -2.136 -0.069 RESID 42 (E): -0.845 ----- 2.156 0.440 -1.272 0.138 RESID 43 (G): 1.239 ----- 0.538 -0.789 ----- -0.417 RESID 44 (T): -3.193 ----- 1.460 -1.415 0.021 -0.010 RESID 45 (E): 0.897 ----- 0.874 1.051 -0.988 0.154 RESID 46 (S): -2.831 ----- 1.013 -2.124 -1.536 -0.737 RESID 47 (E): 4.084 ----- 1.110 -0.231 -2.859 -0.035 RESID 48 (M): 4.360 ----- 0.860 -1.514 -3.722 -0.097 RESID 49 (E): 3.281 ----- 0.854 -0.523 -2.177 -0.124 RESID 50 (T): 4.186 ----- ----- -0.818 -0.944 0.379 RESID 52 (S): 0.969 ----- 0.322 -0.059 0.108 0.030 RESID 53 (A): 3.268 ----- 0.663 -0.810 -0.754 0.080 RESID 54 (I): -4.518 ----- -1.623 -0.080 1.454 -0.598 RESID 55 (N): -1.427 ----- 0.900 0.450 -3.409 -0.232 RESID 56 (G): 1.621 ----- -0.534 -0.474 ----- -0.745 RESID 57 (N): -1.385 ----- ----- 5.996 -0.734 -0.008 RESID 59 (S): 2.382 ----- 0.979 0.278 -1.337 -0.414 RESID 60 (W): 1.223 ----- 1.663 -1.259 -0.998 -0.061 RESID 61 (H): 6.277 ----- 1.512 -0.018 0.852 -0.144 RESID 62 (L): 8.560 ----- 0.388 -2.459 -0.807 -0.294 RESID 63 (A): 2.692 ----- 3.209 -0.327 -2.170 0.819 RESID 64 (D): 0.780 ----- 0.771 -1.759 -0.119 -0.404 RESID 65 (S): 3.963 ----- ----- -0.091 -2.806 0.226 RESID 67 (A): -3.404 ----- -2.484 -3.094 -1.739 -0.272 RESID 68 (V): 4.873 ----- ----- -1.300 -1.264 -0.342 RESID 69 (N): 1.219 ----- 0.317 -0.501 -3.382 0.479 RESID 70 (G): -1.734 ----- 3.588 -0.248 ----- -0.189 RESID 71 (A): -0.076 ----- -0.799 -0.314 -2.364 -0.159 RESID 72 (T): -2.629 ----- 0.558 -0.696 -1.509 -0.201 RESID 73 (G): -3.558 ----- 2.665 -0.656 ----- -0.256 RESID 74 (H): -3.448 ----- 0.821 -0.415 -2.878 -0.895 RESID 75 (S): 1.386 ----- -1.123 -0.087 -0.744 -0.563 RESID 76 (S): 1.519 ----- 1.440 -0.130 -1.304 0.183 RESID 77 (S): -0.490 ----- 1.637 0.463 -1.597 0.342 RESID 78 (L): 0.838 ----- 1.603 -0.288 -2.511 0.728 RESID 79 (D): -2.768 ----- 0.707 -0.560 -0.548 -0.263 RESID 80 (A): 0.504 ----- -2.165 -0.132 -2.386 0.207 RESID 81 (R): -1.310 ----- 0.956 3.925 1.574 -0.384 RESID 82 (E): -1.634 ----- 0.466 -0.491 -1.190 -0.317 RESID 83 (V): 6.200 ----- 2.621 0.603 -5.429 0.958 RESID 84 (I): 4.418 ----- ----- -0.096 -0.331 -0.096 RESID 86 (M): 3.488 ----- 0.426 0.218 -5.072 0.153 RESID 87 (A): -2.574 ----- 0.325 -2.800 -2.096 -0.195 RESID 88 (A): 2.323 ----- 1.342 3.306 -1.793 0.214 RESID 89 (V): 1.605 ----- 1.490 -1.341 -0.150 0.115 RESID 90 (K): 4.002 ----- -1.806 -0.897 -3.877 1.048 RESID 91 (Q): -3.836 ----- -0.650 -1.130 -1.667 -0.219 RESID 92 (A): -3.502 ----- -0.382 -0.894 -1.657 -0.044 RESID 93 (L): 2.274 ----- 0.033 0.438 -0.023 0.704 RESID 94 (R): -2.064 ----- 0.044 1.031 -1.466 0.399 RESID 95 (E): -3.539 ----- 0.831 -1.270 -1.183 -0.367 RESID 96 (A): 1.902 ----- 2.069 -0.373 -0.631 0.951 RESID 97 (G): 1.344 ----- 2.156 -1.286 ----- 0.915 RESID 98 (D): 1.292 ----- 0.374 -1.405 -2.498 0.085 RESID 99 (E): 0.371 ----- 0.343 -5.519 -0.898 0.809 RESID 100 (F): 2.988 ----- 0.274 -1.495 2.104 0.901 RESID 101 (E): -2.889 ----- -1.456 -2.311 -1.198 -0.251 RESID 102 (L): -2.024 ----- ----- -0.407 -1.336 -0.602 RESID 103 (R): -1.816 ----- -1.353 0.839 0.265 -0.159 RESID 104 (Y): -1.907 ----- -1.244 0.753 -1.638 -0.697 RESID 105 (R): 0.987 ----- 0.554 -0.230 -1.530 -0.608 RESID 106 (R): -0.770 ----- 0.948 -1.470 -2.983 0.838 RESID 107 (A): 5.196 ----- 0.827 1.833 -1.457 -0.187 RESID 108 (F): 5.736 ----- 0.358 -1.238 -1.213 0.312 RESID 109 (S): 2.309 ----- 2.287 -2.692 -1.831 0.150 RESID 110 (D): -1.458 ----- 0.896 -0.288 -2.080 0.054 RESID 111 (L): 2.112 ----- 0.949 -0.915 -1.046 0.137 RESID 112 (T): -2.592 ----- 1.860 -0.344 -1.123 0.658 RESID 113 (S): 1.621 ----- 0.009 0.125 -1.117 -0.278 RESID 114 (Q): -2.143 ----- -0.861 -1.223 -1.046 0.184 RESID 115 (L): 7.562 ----- -0.763 -0.141 -0.359 -0.493 RESID 116 (H): 2.035 ----- -0.230 -0.865 -1.464 0.453 RESID 117 (I): 8.181 ----- -0.064 -0.851 2.376 0.212 RESID 118 (T): -0.218 ----- ----- -6.361 -4.723 0.181 RESID 120 (G): 2.740 ----- 6.144 -0.260 ----- 0.779 RESID 121 (T): -1.592 ----- 2.632 -1.374 -4.805 -0.645 RESID 122 (A): -1.754 ----- -1.269 0.095 -0.729 0.639 RESID 123 (Y): 5.410 ----- -1.341 -0.487 -0.346 0.270 RESID 124 (Q): -5.124 ----- -0.615 -0.751 -1.105 0.395 RESID 125 (S): -0.572 ----- 3.479 0.899 -1.668 -0.443 RESID 126 (F): -9.918 ----- -2.160 0.717 -0.947 -1.357 RESID 127 (E): 1.293 ----- -1.860 -1.598 -0.199 -0.110 RESID 128 (Q): -4.856 ----- 0.228 -0.716 -1.391 0.208 RESID 129 (V): -1.752 ----- 0.242 -0.541 -1.442 -0.635 RESID 130 (V): 0.152 ----- 0.764 -0.643 -1.317 0.106 RESID 131 (N): -0.915 ----- 1.582 -1.967 -2.348 0.277 RESID 132 (E): -0.848 ----- 0.751 -0.493 -2.285 -0.366 RESID 133 (L): 2.059 ----- 1.522 0.623 -1.998 0.513 RESID 134 (F): -3.367 ----- -1.114 -0.069 -2.386 -0.824 RESID 135 (R): 1.164 ----- 0.884 -0.166 -2.181 -0.726 RESID 136 (D): 2.718 ----- -0.545 0.699 -1.390 0.709 RESID 137 (G): -0.773 ----- -0.673 -2.641 ----- -0.477 RESID 138 (V): -3.487 ----- 0.284 0.668 -1.287 0.686 RESID 139 (N): -9.370 ----- -0.532 -1.336 -0.982 -2.110 RESID 140 (W): -7.782 ----- 0.789 1.106 1.356 0.364 RESID 141 (G): 0.029 ----- 1.574 0.798 ----- 0.315 RESID 142 (R): -0.746 ----- -0.564 0.459 -0.413 0.426 RESID 143 (I): 0.144 ----- 1.267 0.918 -2.342 -0.691 RESID 144 (V): 5.112 ----- 0.192 1.164 -0.648 0.792 RESID 145 (A): -1.831 ----- -0.922 -0.046 -0.796 0.457 RESID 146 (F): 1.038 ----- 1.804 0.254 -0.403 -0.405 RESID 147 (F): 2.052 ----- -1.230 -2.059 1.294 -0.090 RESID 148 (S): -0.418 ----- 0.721 2.212 -1.419 0.592 RESID 149 (F): 3.568 ----- -1.815 0.346 -0.900 0.721 RESID 150 (G): -0.260 ----- 0.393 0.883 ----- -0.965 RESID 151 (G): -1.908 ----- -1.422 0.713 ----- 0.606 RESID 152 (A): -0.339 ----- -1.241 -0.846 -1.691 -0.026 RESID 153 (L): 0.359 ----- 1.874 -0.515 -0.686 0.535 RESID 154 (C): 1.131 ----- 0.334 -2.462 -1.302 0.153 RESID 155 (V): -0.457 ----- -1.811 0.461 -0.429 0.689 RESID 156 (E): -0.418 ----- -0.604 2.355 -2.672 0.494 RESID 157 (S): -2.673 ----- -1.512 0.492 -2.201 -0.872 RESID 158 (V): 0.322 ----- -3.154 0.165 -2.240 -0.274 RESID 159 (D): 3.216 ----- 1.123 0.603 -0.822 0.397 RESID 160 (K): -1.638 ----- -1.931 -1.725 -3.192 0.062 RESID 161 (E): -4.905 ----- -0.193 0.298 -7.598 -0.004 RESID 162 (M): -0.230 ----- 2.018 -3.023 -2.134 0.237 RESID 163 (Q): 0.898 ----- 2.470 1.903 -2.032 0.720 RESID 164 (V): -1.202 ----- -1.289 -1.394 -1.283 -0.475 RESID 165 (L): -1.705 ----- -0.499 -1.643 -1.524 -0.428 RESID 166 (V): -0.421 ----- -1.169 0.195 -1.354 -0.875 RESID 167 (S): -3.299 ----- 0.433 -0.982 -0.942 0.479 RESID 168 (R): 0.462 ----- -3.003 1.308 -2.018 -0.720 RESID 169 (I): -1.949 ----- 0.070 -1.503 -1.109 -0.536 RESID 170 (A): -2.937 ----- -0.250 -1.015 -1.300 -0.913 RESID 171 (A): -0.363 ----- 2.144 -0.339 -1.731 -0.309 RESID 172 (W): 1.332 ----- 1.461 -2.032 -1.664 1.167 RESID 173 (M): -1.599 ----- -1.911 1.896 -3.382 0.169 RESID 174 (A): -0.428 ----- -0.693 -0.295 -1.634 0.143 RESID 175 (T): -0.579 ----- -1.827 -0.782 -1.036 0.972 RESID 176 (Y): 0.320 ----- 1.623 0.119 -1.048 0.454 RESID 177 (L): -0.148 ----- -0.822 -0.245 -0.310 -0.110 RESID 178 (N): 0.730 ----- -1.194 0.302 -0.839 0.541 RESID 179 (D): -5.166 ----- 0.660 -0.833 -1.975 0.199 RESID 180 (H): -1.707 ----- 0.568 -0.147 -2.262 0.525 RESID 181 (L): -4.520 ----- -2.097 -1.865 -0.291 -0.683 RESID 182 (E): 0.521 ----- ----- -1.016 -2.265 0.287 RESID 184 (W): -2.543 ----- 1.591 5.808 -0.962 -0.558 RESID 185 (I): 2.521 ----- 0.440 0.346 -1.915 0.362 RESID 186 (Q): -1.434 ----- 1.300 -0.914 -1.969 0.349 RESID 187 (E): 0.728 ----- -1.307 -0.485 -1.594 -0.088 RESID 188 (N): -0.636 ----- -1.134 -0.156 -1.988 -0.742 RESID 189 (G): -2.858 ----- 1.191 -0.242 ----- -0.090 RESID 190 (G): -1.164 ----- -2.101 -1.507 ----- 0.506 RESID 191 (W): -2.970 ----- -0.371 -2.158 -0.435 0.244 RESID 192 (D): -1.554 ----- 0.316 -1.264 -0.707 0.084 RESID 193 (T): -0.828 ----- -0.826 -0.034 -1.913 -0.070 RESID 194 (F): -2.094 ----- -0.379 0.592 -1.804 -2.249 RESID 195 (V): -1.311 ----- 0.489 -0.391 -0.506 -0.714 RESID 196 (E): -0.417 ----- -1.234 -1.393 -0.974 0.185 RESID 197 (L): -2.882 ----- -0.644 -1.631 0.775 -0.815 RESID 198 (Y): -1.786 ----- -0.260 -0.725 -1.796 0.188 RESID 199 (G): 1.166 ----- -1.478 -0.068 ----- 0.508 RESID 200 (N): 0.973 ----- 0.753 -2.067 0.281 -0.207 RESID 201 (N): 3.123 ----- 1.265 1.495 -2.603 0.662 RESID 202 (A): 1.528 ----- 1.006 -0.819 -0.258 -0.509 RESID 203 (A): 4.253 ----- 1.091 -1.254 0.004 -0.239 RESID 204 (A): 2.724 ----- 1.722 -0.629 -2.697 -0.108 RESID 205 (E): 0.208 ----- 1.569 0.160 -3.375 -0.318 RESID 206 (S): -0.246 ----- -0.124 -0.087 -0.766 -0.215 RESID 207 (R): 1.415 ----- -0.443 -1.355 -1.855 -0.166 RESID 208 (K): 1.979 ----- 1.458 -0.248 -0.276 0.185 RESID 209 (G): 2.809 ----- -1.824 -0.409 ----- 0.062 RESID 210 (Q): -3.158 ----- -0.891 -3.253 -0.673 -0.628 RESID 211 (E): 2.468 ----- -1.792 -1.129 -0.714 -0.155 DATA CS_STAT_INFO N RMS: 2.887 ppm Count: 202 Average Difference: -0.077 +/- 2.893 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: 1.400 ppm Count: 192 Average Difference: -0.170 +/- 1.393 ppm DATA CS_STAT_INFO CA RMS: 1.654 ppm Count: 202 Average Difference: 0.499 +/- 1.580 ppm DATA CS_STAT_INFO CB RMS: 1.984 ppm Count: 187 Average Difference: 1.352 +/- 1.456 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 202 Average Difference: 0.022 +/- 0.551 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (H): N 117.497 117.497 117.599 -0.102 RESID 2 (H): CA 56.562 56.562 54.822 1.740 RESID 2 (H): CB 38.023 38.023 31.099 6.924 RESID 2 (H): H 7.419 7.419 7.982 -0.563 RESID 4 (M): N 119.344 119.344 121.850 -2.506 RESID 4 (M): C 176.438 176.438 175.264 1.174 RESID 4 (M): CA 55.341 55.341 56.120 -0.779 RESID 4 (M): CB 29.313 29.313 33.972 -4.659 RESID 4 (M): H 8.115 8.115 8.396 -0.281 RESID 5 (S): N 116.171 116.171 113.266 2.905 RESID 5 (S): C 174.320 174.320 173.638 0.682 RESID 5 (S): CA 57.898 57.898 58.506 -0.608 RESID 5 (S): CB 62.533 62.533 64.603 -2.071 RESID 5 (S): H 8.224 8.224 8.274 -0.050 RESID 6 (Q): N 122.369 122.369 119.445 2.924 RESID 6 (Q): C 176.418 176.418 175.675 0.743 RESID 6 (Q): CA 55.900 55.900 56.820 -0.920 RESID 6 (Q): CB 28.810 28.810 28.174 0.636 RESID 6 (Q): H 8.337 8.337 8.666 -0.329 RESID 7 (S): N 116.584 116.584 113.401 3.183 RESID 7 (S): C 175.859 175.859 175.916 -0.057 RESID 7 (S): CA 56.260 56.260 61.304 -5.044 RESID 7 (S): CB 61.916 61.916 62.719 -0.803 RESID 7 (S): H 8.221 8.221 8.603 -0.382 RESID 8 (N): N 119.373 119.373 120.563 -1.190 RESID 8 (N): C 177.259 177.259 177.339 -0.080 RESID 8 (N): CA 53.207 53.207 56.253 -3.046 RESID 8 (N): CB 36.664 36.664 37.583 -0.919 RESID 8 (N): H 8.375 8.375 8.995 -0.620 RESID 9 (R): N 119.039 119.039 119.968 -0.929 RESID 9 (R): C 176.977 176.977 178.075 -1.098 RESID 9 (R): CA 58.006 58.006 58.888 -0.882 RESID 9 (R): CB 31.310 31.310 30.250 1.060 RESID 9 (R): H 7.815 7.815 7.872 -0.057 RESID 10 (E): N 117.158 117.158 119.330 -2.172 RESID 10 (E): C 179.475 179.475 178.349 1.126 RESID 10 (E): CA 55.497 55.497 58.486 -2.989 RESID 10 (E): CB 28.993 28.993 30.064 -1.071 RESID 10 (E): H 7.949 7.949 7.757 0.192 RESID 11 (L): N 119.880 119.880 122.288 -2.408 RESID 11 (L): C 178.096 178.096 178.192 -0.096 RESID 11 (L): CA 57.201 57.201 58.560 -1.359 RESID 11 (L): CB 39.918 39.918 41.988 -2.070 RESID 11 (L): H 7.807 7.807 8.130 -0.323 RESID 12 (V): N 117.702 117.702 118.264 -0.562 RESID 12 (V): C 176.377 176.377 177.218 -0.841 RESID 12 (V): CA 67.088 67.088 66.154 0.933 RESID 12 (V): CB 30.968 30.968 32.079 -1.111 RESID 12 (V): H 7.690 7.690 8.003 -0.313 RESID 13 (V): N 116.258 116.258 115.718 0.540 RESID 13 (V): C 178.416 178.416 177.628 0.788 RESID 13 (V): CA 65.912 65.912 65.278 0.634 RESID 13 (V): CB 28.593 28.593 30.664 -2.071 RESID 13 (V): H 8.225 8.225 7.668 0.557 RESID 14 (D): N 120.362 120.362 122.082 -1.720 RESID 14 (D): C 177.040 177.040 178.495 -1.455 RESID 14 (D): CA 57.978 57.978 58.794 -0.816 RESID 14 (D): CB 42.258 42.258 40.922 1.336 RESID 14 (D): H 7.967 7.967 8.094 -0.127 RESID 15 (F): N 119.747 119.747 119.163 0.584 RESID 15 (F): C 177.876 177.876 177.471 0.405 RESID 15 (F): CA 62.475 62.475 62.137 0.338 RESID 15 (F): CB 38.582 38.582 39.369 -0.787 RESID 15 (F): H 8.308 8.308 7.862 0.446 RESID 16 (L): N 116.203 116.203 120.725 -4.522 RESID 16 (L): C 175.618 175.618 179.221 -3.603 RESID 16 (L): CA 57.578 57.578 57.736 -0.158 RESID 16 (L): CB 40.340 40.340 40.981 -0.641 RESID 16 (L): H 8.718 8.718 7.769 0.949 RESID 17 (S): N 113.607 113.607 115.905 -2.298 RESID 17 (S): C 176.980 176.980 177.048 -0.068 RESID 17 (S): CA 62.150 62.150 62.226 -0.076 RESID 17 (S): CB 60.854 60.854 63.260 -2.406 RESID 17 (S): H 8.338 8.338 8.860 -0.522 RESID 18 (Y): N 124.591 124.591 124.320 0.271 RESID 18 (Y): C 177.996 177.996 177.516 0.480 RESID 18 (Y): CA 59.279 59.279 60.827 -1.548 RESID 18 (Y): CB 36.345 36.345 38.578 -2.233 RESID 18 (Y): H 8.228 8.228 8.163 0.065 RESID 19 (K): N 119.761 119.761 119.515 0.246 RESID 19 (K): C 179.841 179.841 179.085 0.756 RESID 19 (K): CA 56.083 56.083 58.891 -2.808 RESID 19 (K): CB 28.650 28.650 32.007 -3.357 RESID 19 (K): H 8.230 8.230 7.865 0.365 RESID 20 (L): N 118.077 118.077 118.611 -0.534 RESID 20 (L): C 179.654 179.654 179.010 0.644 RESID 20 (L): CA 57.978 57.978 56.450 1.528 RESID 20 (L): CB 39.438 39.438 40.294 -0.856 RESID 20 (L): H 8.534 8.534 7.354 1.180 RESID 21 (S): N 117.073 117.073 114.156 2.917 RESID 21 (S): C 178.204 178.204 176.436 1.768 RESID 21 (S): CA 60.375 60.375 60.854 -0.479 RESID 21 (S): CB 61.836 61.836 62.747 -0.911 RESID 21 (S): H 8.239 8.239 7.833 0.406 RESID 22 (Q): N 122.767 122.767 120.140 2.627 RESID 22 (Q): C 176.997 176.997 176.009 0.988 RESID 22 (Q): CA 57.578 57.578 58.218 -0.640 RESID 22 (Q): CB 27.132 27.132 28.970 -1.838 RESID 22 (Q): H 7.632 7.632 7.397 0.235 RESID 23 (K): N 116.016 116.016 110.552 5.464 RESID 23 (K): C 175.419 175.419 176.918 -1.499 RESID 23 (K): CA 52.943 52.943 56.539 -3.596 RESID 23 (K): CB 31.048 31.048 33.020 -1.972 RESID 23 (K): H 7.167 7.167 7.895 -0.728 RESID 24 (G): N 105.329 105.329 108.298 -2.969 RESID 24 (G): C 173.680 173.680 174.529 -0.849 RESID 24 (G): CA 44.313 44.313 44.909 -0.596 RESID 24 (G): H 7.504 7.504 7.990 -0.486 RESID 25 (Y): N 119.528 119.528 118.034 1.494 RESID 25 (Y): C 174.779 174.779 174.346 0.433 RESID 25 (Y): CA 57.761 57.761 58.108 -0.347 RESID 25 (Y): CB 39.301 39.301 37.213 2.088 RESID 25 (Y): H 7.817 7.817 7.505 0.312 RESID 26 (S): N 115.815 115.815 119.192 -3.377 RESID 26 (S): C 173.860 173.860 174.562 -0.702 RESID 26 (S): CA 56.083 56.083 59.442 -3.359 RESID 26 (S): CB 63.275 63.275 64.281 -1.006 RESID 26 (S): H 8.475 8.475 8.719 -0.244 RESID 27 (W): N 126.476 126.476 123.585 2.891 RESID 27 (W): C 174.141 174.141 177.050 -2.909 RESID 27 (W): CA 58.400 58.400 59.285 -0.884 RESID 27 (W): CB 29.210 29.210 29.462 -0.252 RESID 27 (W): H 8.720 8.720 8.107 0.613 RESID 28 (S): N 114.011 114.011 114.561 -0.550 RESID 28 (S): C 172.859 172.859 176.092 -3.233 RESID 28 (S): CA 66.186 66.186 58.736 7.450 RESID 28 (S): CB 61.996 61.996 62.194 -0.198 RESID 28 (S): H 8.034 8.034 7.752 0.282 RESID 29 (Q): N 120.138 120.138 121.441 -1.303 RESID 29 (Q): C 177.250 177.250 176.805 0.445 RESID 29 (Q): CA 55.170 55.170 58.328 -3.158 RESID 29 (Q): CB 28.339 28.339 29.517 -1.178 RESID 29 (Q): H 7.323 7.323 7.596 -0.273 RESID 30 (F): N 113.775 113.775 114.767 -0.992 RESID 30 (F): C 176.814 176.814 173.729 3.085 RESID 30 (F): CA 56.163 56.163 58.189 -2.026 RESID 30 (F): CB 37.840 37.840 40.178 -2.338 RESID 30 (F): H 6.778 6.778 7.790 -1.012 RESID 31 (S): N 113.941 113.941 117.506 -3.565 RESID 31 (S): C 173.487 173.487 173.518 -0.031 RESID 31 (S): CA 57.841 57.841 57.843 -0.001 RESID 31 (S): CB 63.275 63.275 64.247 -0.972 RESID 31 (S): H 7.530 7.530 7.674 -0.144 RESID 32 (D): N 122.131 122.131 120.287 1.844 RESID 32 (D): C 175.938 175.938 175.391 0.547 RESID 32 (D): CA 53.446 53.446 54.334 -0.888 RESID 32 (D): CB 39.701 39.701 42.240 -2.539 RESID 32 (D): H 8.223 8.223 8.422 -0.199 RESID 33 (V): N 118.703 118.703 118.268 0.435 RESID 33 (V): C 176.001 176.001 176.664 -0.663 RESID 33 (V): CA 61.574 61.574 63.160 -1.586 RESID 33 (V): CB 31.310 31.310 33.379 -2.069 RESID 33 (V): H 7.813 7.813 7.654 0.159 RESID 34 (E): N 123.764 123.764 118.832 4.932 RESID 34 (E): C 176.340 176.340 176.139 0.201 RESID 34 (E): CA 55.523 55.523 58.417 -2.894 RESID 34 (E): CB 28.993 28.993 29.434 -0.441 RESID 34 (E): H 8.295 8.295 8.507 -0.212 RESID 35 (E): N 121.359 121.359 118.457 2.902 RESID 35 (E): C 175.838 175.838 174.821 1.017 RESID 35 (E): CA 56.163 56.163 57.583 -1.419 RESID 35 (E): CB 28.913 28.913 28.552 0.361 RESID 35 (E): H 8.017 8.017 8.330 -0.313 RESID 36 (N): N 119.106 119.106 117.175 1.931 RESID 36 (N): C 174.719 174.719 174.844 -0.125 RESID 36 (N): CA 52.704 52.704 53.718 -1.014 RESID 36 (N): CB 37.680 37.680 39.722 -2.042 RESID 36 (N): H 8.355 8.355 8.443 -0.088 RESID 37 (R): N 121.744 121.744 122.970 -1.226 RESID 37 (R): C 176.158 176.158 176.799 -0.641 RESID 37 (R): CA 55.261 55.261 58.694 -3.433 RESID 37 (R): CB 29.290 29.290 30.219 -0.929 RESID 37 (R): H 8.202 8.202 8.384 -0.182 RESID 38 (T): N 115.798 115.798 112.148 3.650 RESID 38 (T): C 174.120 174.120 174.075 0.045 RESID 38 (T): CA 61.254 61.254 60.600 0.654 RESID 38 (T): CB 68.686 68.686 68.606 0.080 RESID 38 (T): H 8.165 8.165 7.824 0.341 RESID 39 (E): N 123.018 123.018 120.989 2.029 RESID 39 (E): C 175.359 175.359 176.716 -1.357 RESID 39 (E): CA 55.341 55.341 56.950 -1.609 RESID 39 (E): CB 29.050 29.050 30.704 -1.654 RESID 39 (E): H 8.286 8.286 7.711 0.575 RESID 40 (A): N 126.206 126.206 126.065 0.141 RESID 40 (A): CA 49.587 49.587 50.819 -1.232 RESID 40 (A): CB 16.824 16.824 18.743 -1.919 RESID 40 (A): H 8.266 8.266 8.423 -0.157 RESID 42 (E): N 121.227 121.227 121.413 -0.186 RESID 42 (E): C 176.857 176.857 176.134 0.723 RESID 42 (E): CA 56.322 56.322 55.458 0.864 RESID 42 (E): CB 29.233 29.233 31.752 -2.519 RESID 42 (E): H 8.449 8.449 8.184 0.265 RESID 43 (G): N 110.018 110.018 107.421 2.597 RESID 43 (G): C 174.180 174.180 173.690 0.490 RESID 43 (G): CA 44.496 44.496 45.511 -1.015 RESID 43 (G): H 8.404 8.404 8.525 -0.121 RESID 44 (T): N 113.043 113.043 113.851 -0.808 RESID 44 (T): C 174.599 174.599 173.856 0.743 RESID 44 (T): CA 61.174 61.174 62.064 -0.890 RESID 44 (T): CB 68.766 68.766 69.324 -0.558 RESID 44 (T): H 7.960 7.960 7.991 -0.031 RESID 45 (E): N 122.967 122.967 122.264 0.703 RESID 45 (E): C 177.119 177.119 175.448 1.671 RESID 45 (E): CA 56.915 56.915 56.881 0.034 RESID 45 (E): CB 28.571 28.571 29.719 -1.148 RESID 45 (E): H 8.520 8.520 8.361 0.159 RESID 46 (S): N 115.037 115.037 117.871 -2.834 RESID 46 (S): C 176.105 176.105 175.622 0.483 RESID 46 (S): CA 58.240 58.240 58.732 -0.492 RESID 46 (S): CB 62.236 62.236 63.465 -1.229 RESID 46 (S): H 8.044 8.044 8.705 -0.661 RESID 47 (E): N 122.848 122.848 122.297 0.551 RESID 47 (E): C 177.319 177.319 176.566 0.753 RESID 47 (E): CA 56.882 56.882 56.072 0.810 RESID 47 (E): CB 27.155 27.155 28.598 -1.443 RESID 47 (E): H 8.455 8.455 8.655 -0.200 RESID 48 (M): N 119.852 119.852 119.926 -0.074 RESID 48 (M): C 176.280 176.280 176.386 -0.106 RESID 48 (M): CA 55.204 55.204 58.072 -2.868 RESID 48 (M): CB 28.993 28.993 33.158 -4.165 RESID 48 (M): H 8.112 8.112 7.766 0.346 RESID 49 (E): N 121.577 121.577 118.839 2.738 RESID 49 (E): C 175.978 175.978 175.277 0.701 RESID 49 (E): CA 55.843 55.843 56.884 -1.041 RESID 49 (E): CB 28.970 28.970 28.929 0.041 RESID 49 (E): H 8.313 8.313 8.267 0.046 RESID 50 (T): N 117.663 117.663 117.282 0.381 RESID 50 (T): CA 58.959 58.959 58.315 0.644 RESID 50 (T): CB 68.606 68.606 70.258 -1.652 RESID 50 (T): H 8.150 8.150 7.958 0.192 RESID 52 (S): N 115.578 115.578 112.358 3.220 RESID 52 (S): C 174.200 174.200 173.978 0.222 RESID 52 (S): CA 57.818 57.818 58.742 -0.924 RESID 52 (S): CB 62.613 62.613 62.850 -0.237 RESID 52 (S): H 8.273 8.273 8.815 -0.542 RESID 53 (A): N 125.481 125.481 121.097 4.384 RESID 53 (A): C 177.676 177.676 176.855 0.821 RESID 53 (A): CA 51.665 51.665 52.319 -0.654 RESID 53 (A): CB 17.783 17.783 20.169 -2.385 RESID 53 (A): H 8.198 8.198 8.110 0.088 RESID 54 (I): N 118.586 118.586 121.567 -2.981 RESID 54 (I): C 174.277 174.277 174.765 -0.488 RESID 54 (I): CA 61.494 61.494 61.008 0.486 RESID 54 (I): CB 37.304 37.304 36.444 0.860 RESID 54 (I): H 7.934 7.934 7.906 0.028 RESID 55 (N): N 121.388 121.388 124.656 -3.268 RESID 55 (N): C 175.159 175.159 174.662 0.497 RESID 55 (N): CA 52.646 52.646 52.674 -0.028 RESID 55 (N): CB 37.783 37.783 41.159 -3.376 RESID 55 (N): H 8.340 8.340 8.306 0.034 RESID 56 (G): N 108.575 108.575 108.839 -0.264 RESID 56 (G): C 173.083 173.083 172.863 0.220 RESID 56 (G): CA 44.393 44.393 44.922 -0.529 RESID 56 (G): H 8.135 8.135 8.536 -0.401 RESID 57 (N): N 118.964 118.964 119.796 -0.832 RESID 57 (N): CA 58.115 58.115 51.623 6.492 RESID 57 (N): CB 37.828 37.828 38.940 -1.112 RESID 57 (N): H 8.023 8.023 8.531 -0.508 RESID 59 (S): N 114.720 114.720 112.993 1.727 RESID 59 (S): C 174.182 174.182 174.320 -0.138 RESID 59 (S): CA 58.217 58.217 58.086 0.131 RESID 59 (S): CB 62.133 62.133 63.603 -1.470 RESID 59 (S): H 8.196 8.196 8.582 -0.386 RESID 60 (W): N 121.715 121.715 121.002 0.713 RESID 60 (W): C 177.557 177.557 175.294 2.263 RESID 60 (W): CA 56.482 56.482 57.373 -0.891 RESID 60 (W): CB 28.274 28.274 28.896 -0.622 RESID 60 (W): H 7.739 7.739 8.283 -0.544 RESID 61 (H): N 126.423 126.423 118.736 7.687 RESID 61 (H): C 177.557 177.557 174.632 2.925 RESID 61 (H): CA 56.379 56.379 54.898 1.481 RESID 61 (H): CB 30.032 30.032 29.351 0.681 RESID 61 (H): H 7.861 7.861 7.601 0.260 RESID 62 (L): N 122.945 122.945 118.976 3.969 RESID 62 (L): C 176.717 176.717 175.225 1.492 RESID 62 (L): CA 53.982 53.982 55.314 -1.332 RESID 62 (L): CB 40.477 40.477 41.003 -0.526 RESID 62 (L): H 7.807 7.807 8.224 -0.417 RESID 63 (A): N 123.850 123.850 119.191 4.659 RESID 63 (A): C 179.954 179.954 176.580 3.374 RESID 63 (A): CA 51.448 51.448 53.329 -1.881 RESID 63 (A): CB 17.383 17.383 19.030 -1.647 RESID 63 (A): H 8.086 8.086 7.744 0.342 RESID 64 (D): N 118.641 118.641 117.806 0.835 RESID 64 (D): C 175.601 175.601 175.418 0.183 RESID 64 (D): CA 53.366 53.366 53.854 -0.488 RESID 64 (D): CB 39.941 39.941 41.079 -1.138 RESID 64 (D): H 8.100 8.100 8.523 -0.423 RESID 65 (S): N 116.272 116.272 116.299 -0.027 RESID 65 (S): CA 55.443 55.443 56.237 -0.794 RESID 65 (S): CB 62.396 62.396 64.810 -2.414 RESID 65 (S): H 7.990 7.990 7.894 0.096 RESID 67 (A): N 123.345 123.345 125.084 -1.739 RESID 67 (A): C 175.914 175.914 177.176 -1.262 RESID 67 (A): CA 51.528 51.528 52.937 -1.409 RESID 67 (A): CB 17.566 17.566 17.821 -0.255 RESID 67 (A): H 8.169 8.169 8.385 -0.216 RESID 68 (V): N 118.753 118.753 109.393 9.360 RESID 68 (V): CA 61.037 61.037 63.302 -2.265 RESID 68 (V): CB 31.310 31.310 29.530 1.780 RESID 68 (V): H 7.909 7.909 8.130 -0.221 RESID 69 (N): N 121.462 121.462 117.524 3.938 RESID 69 (N): C 175.399 175.399 174.043 1.356 RESID 69 (N): CA 52.726 52.726 53.080 -0.353 RESID 69 (N): CB 37.783 37.783 40.621 -2.838 RESID 69 (N): H 8.369 8.369 7.731 0.638 RESID 70 (G): N 109.223 109.223 108.072 1.151 RESID 70 (G): C 177.057 177.057 172.541 4.516 RESID 70 (G): CA 44.553 44.553 46.239 -1.687 RESID 70 (G): H 8.248 8.248 8.843 -0.595 RESID 71 (A): N 123.297 123.297 121.469 1.828 RESID 71 (A): C 175.459 175.459 175.557 -0.098 RESID 71 (A): CA 51.767 51.767 51.380 0.387 RESID 71 (A): CB 17.543 17.543 19.672 -2.129 RESID 71 (A): H 8.065 8.065 7.867 0.198 RESID 72 (T): N 112.143 112.143 115.430 -3.287 RESID 72 (T): C 174.999 174.999 174.652 0.347 RESID 72 (T): CA 61.094 61.094 63.656 -2.562 RESID 72 (T): CB 68.766 68.766 68.694 0.072 RESID 72 (T): H 8.024 8.024 8.426 -0.402 RESID 73 (G): N 110.366 110.366 114.728 -4.362 RESID 73 (G): C 177.297 177.297 173.984 3.313 RESID 73 (G): CA 44.473 44.473 45.106 -0.633 RESID 73 (G): H 8.227 8.227 7.891 0.336 RESID 74 (H): N 117.513 117.513 120.400 -2.887 RESID 74 (H): C 177.414 177.414 177.465 -0.051 RESID 74 (H): CA 58.006 58.006 59.421 -1.415 RESID 74 (H): CB 27.155 27.155 30.267 -3.112 RESID 74 (H): H 7.853 7.853 8.787 -0.934 RESID 75 (S): N 116.418 116.418 115.702 0.716 RESID 75 (S): C 175.832 175.832 176.849 -1.017 RESID 75 (S): CA 60.514 60.514 60.818 -0.304 RESID 75 (S): CB 62.156 62.156 62.739 -0.583 RESID 75 (S): H 8.169 8.169 8.507 -0.338 RESID 76 (S): N 117.428 117.428 117.063 0.365 RESID 76 (S): C 176.360 176.360 174.716 1.644 RESID 76 (S): CA 60.398 60.398 60.755 -0.357 RESID 76 (S): CB 61.676 61.676 63.500 -1.824 RESID 76 (S): H 8.253 8.253 7.898 0.355 RESID 77 (S): N 116.656 116.656 113.223 3.433 RESID 77 (S): C 174.420 174.420 173.450 0.970 RESID 77 (S): CA 58.160 58.160 57.275 0.885 RESID 77 (S): CB 62.156 62.156 63.336 -1.180 RESID 77 (S): H 8.240 8.240 7.729 0.511 RESID 78 (L): N 123.323 123.323 121.567 1.756 RESID 78 (L): C 176.960 176.960 176.807 0.153 RESID 78 (L): CA 54.484 54.484 56.684 -2.200 RESID 78 (L): CB 40.877 40.877 43.045 -2.168 RESID 78 (L): H 8.125 8.125 7.498 0.627 RESID 79 (D): N 120.229 120.229 119.250 0.979 RESID 79 (D): C 175.698 175.698 177.924 -2.226 RESID 79 (D): CA 53.685 53.685 55.223 -1.538 RESID 79 (D): CB 40.260 40.260 41.915 -1.655 RESID 79 (D): H 8.080 8.080 8.011 0.069 RESID 80 (A): N 124.162 124.162 122.648 1.514 RESID 80 (A): C 174.240 174.240 178.499 -4.259 RESID 80 (A): CA 51.745 51.745 54.567 -2.822 RESID 80 (A): CB 17.783 17.783 19.046 -1.262 RESID 80 (A): H 8.021 8.021 8.463 -0.442 RESID 81 (R): N 119.064 119.064 115.054 4.010 RESID 81 (R): C 175.961 175.961 177.327 -1.366 RESID 81 (R): CA 60.398 60.398 59.039 1.359 RESID 81 (R): CB 31.390 31.390 29.227 2.163 RESID 81 (R): H 7.988 7.988 8.534 -0.546 RESID 82 (E): N 121.381 121.381 116.488 4.893 RESID 82 (E): C 175.858 175.858 176.595 -0.737 RESID 82 (E): CA 55.843 55.843 58.860 -3.017 RESID 82 (E): CB 28.993 28.993 29.388 -0.395 RESID 82 (E): H 8.269 8.269 8.515 -0.246 RESID 83 (V): N 122.576 122.576 116.947 5.629 RESID 83 (V): C 176.340 176.340 175.252 1.088 RESID 83 (V): CA 61.197 61.197 62.944 -1.747 RESID 83 (V): CB 29.392 29.392 29.426 -0.034 RESID 83 (V): H 8.664 8.664 8.127 0.537 RESID 84 (I): N 125.510 125.510 121.623 3.887 RESID 84 (I): CA 57.738 57.738 60.277 -2.539 RESID 84 (I): CB 37.121 37.121 39.112 -1.991 RESID 84 (I): H 8.282 8.282 7.857 0.425 RESID 86 (M): N 121.740 121.740 122.157 -0.417 RESID 86 (M): C 174.882 174.882 176.490 -1.608 RESID 86 (M): CA 55.580 55.580 56.056 -0.476 RESID 86 (M): CB 28.890 28.890 34.276 -5.386 RESID 86 (M): H 8.264 8.264 8.484 -0.220 RESID 87 (A): N 124.732 124.732 120.297 4.435 RESID 87 (A): C 175.941 175.941 176.713 -0.772 RESID 87 (A): CA 49.850 49.850 51.989 -2.139 RESID 87 (A): CB 17.566 17.566 20.492 -2.926 RESID 87 (A): H 8.079 8.079 8.319 -0.240 RESID 88 (A): N 121.664 121.664 121.060 0.604 RESID 88 (A): C 177.523 177.523 177.472 0.051 RESID 88 (A): CA 56.151 56.151 52.679 3.472 RESID 88 (A): CB 17.463 17.463 17.444 0.019 RESID 88 (A): H 7.951 7.951 8.305 -0.354 RESID 89 (V): N 119.415 119.415 118.018 1.397 RESID 89 (V): C 176.857 176.857 175.820 1.037 RESID 89 (V): CA 61.836 61.836 64.589 -2.753 RESID 89 (V): CB 31.071 31.071 31.683 -0.612 RESID 89 (V): H 8.161 8.161 8.238 -0.077 RESID 90 (K): N 121.221 121.221 113.201 8.020 RESID 90 (K): C 175.559 175.559 177.423 -1.864 RESID 90 (K): CA 56.083 56.083 56.543 -0.460 RESID 90 (K): CB 28.913 28.913 32.098 -3.185 RESID 90 (K): H 8.529 8.529 7.693 0.836 RESID 91 (Q): N 115.879 115.879 121.635 -5.756 RESID 91 (Q): C 176.950 176.950 177.341 -0.391 RESID 91 (Q): CA 57.921 57.921 58.952 -1.031 RESID 91 (Q): CB 27.235 27.235 29.321 -2.086 RESID 91 (Q): H 7.973 7.973 7.989 -0.016 RESID 92 (A): N 119.538 119.538 122.023 -2.485 RESID 92 (A): C 179.537 179.537 179.166 0.371 RESID 92 (A): CA 54.245 54.245 54.593 -0.348 RESID 92 (A): CB 16.767 16.767 17.552 -0.784 RESID 92 (A): H 7.661 7.661 7.581 0.080 RESID 93 (L): N 120.236 120.236 117.419 2.817 RESID 93 (L): C 179.075 179.075 178.935 0.140 RESID 93 (L): CA 57.787 57.787 58.164 -0.377 RESID 93 (L): CB 40.557 40.557 41.608 -1.052 RESID 93 (L): H 8.544 8.544 8.423 0.121 RESID 94 (R): N 118.361 118.361 120.777 -2.416 RESID 94 (R): C 178.396 178.396 178.404 -0.008 RESID 94 (R): CA 59.736 59.736 59.251 0.485 RESID 94 (R): CB 28.091 28.091 29.569 -1.478 RESID 94 (R): H 8.057 8.057 7.769 0.288 RESID 95 (E): N 115.851 115.851 119.561 -3.710 RESID 95 (E): C 179.794 179.794 178.779 1.015 RESID 95 (E): CA 58.217 58.217 59.193 -0.976 RESID 95 (E): CB 28.091 28.091 29.662 -1.571 RESID 95 (E): H 7.737 7.737 8.019 -0.282 RESID 96 (A): N 122.958 122.958 120.807 2.151 RESID 96 (A): C 181.313 181.313 180.141 1.172 RESID 96 (A): CA 54.302 54.302 55.193 -0.891 RESID 96 (A): CB 17.703 17.703 18.720 -1.017 RESID 96 (A): H 8.824 8.824 8.099 0.725 RESID 97 (G): N 108.363 108.363 106.689 1.674 RESID 97 (G): C 178.177 178.177 175.981 2.196 RESID 97 (G): CA 45.991 45.991 47.286 -1.295 RESID 97 (G): H 9.088 9.088 8.154 0.934 RESID 98 (D): N 122.197 122.197 122.174 0.023 RESID 98 (D): C 178.715 178.715 178.842 -0.127 RESID 98 (D): CA 57.019 57.019 57.404 -0.385 RESID 98 (D): CB 38.479 38.479 40.642 -2.163 RESID 98 (D): H 8.102 8.102 8.341 -0.239 RESID 99 (E): N 120.103 120.103 121.081 -0.978 RESID 99 (E): C 179.513 179.513 178.706 0.807 RESID 99 (E): CA 53.752 53.752 59.607 -5.855 RESID 99 (E): CB 28.491 28.491 29.377 -0.886 RESID 99 (E): H 8.115 8.115 7.746 0.369 RESID 100 (F): N 120.218 120.218 118.807 1.411 RESID 100 (F): C 178.618 178.618 178.136 0.482 RESID 100 (F): CA 57.460 57.460 61.520 -4.060 RESID 100 (F): CB 40.336 40.336 39.459 0.877 RESID 100 (F): H 8.535 8.535 7.681 0.854 RESID 101 (E): N 117.531 117.531 120.983 -3.452 RESID 101 (E): C 177.339 177.339 178.910 -1.571 RESID 101 (E): CA 57.601 57.601 60.106 -2.505 RESID 101 (E): CB 28.593 28.593 30.085 -1.492 RESID 101 (E): H 8.032 8.032 9.105 -1.073 RESID 102 (L): N 116.641 116.641 119.503 -2.862 RESID 102 (L): CA 56.588 56.588 57.792 -1.204 RESID 102 (L): CB 40.773 40.773 41.971 -1.198 RESID 102 (L): H 7.369 7.369 8.029 -0.660 RESID 103 (R): N 115.854 115.854 117.809 -1.955 RESID 103 (R): C 177.605 177.605 179.222 -1.617 RESID 103 (R): CA 58.987 58.987 59.111 -0.124 RESID 103 (R): CB 31.150 31.150 30.705 0.445 RESID 103 (R): H 7.472 7.472 7.484 -0.012 RESID 104 (Y): N 119.078 119.078 118.522 0.556 RESID 104 (Y): C 174.962 174.962 177.080 -2.118 RESID 104 (Y): CA 60.841 60.841 60.350 0.491 RESID 104 (Y): CB 36.628 36.628 37.974 -1.346 RESID 104 (Y): H 7.904 7.904 8.780 -0.876 RESID 105 (R): N 119.378 119.378 120.477 -1.099 RESID 105 (R): C 178.395 178.395 177.180 1.215 RESID 105 (R): CA 57.921 57.921 57.832 0.089 RESID 105 (R): CB 27.794 27.794 29.198 -1.404 RESID 105 (R): H 7.195 7.195 8.392 -1.197 RESID 106 (R): N 118.875 118.875 118.634 0.241 RESID 106 (R): C 177.257 177.257 176.986 0.271 RESID 106 (R): CA 56.915 56.915 58.546 -1.631 RESID 106 (R): CB 27.554 27.554 30.213 -2.659 RESID 106 (R): H 8.452 8.452 7.752 0.700 RESID 107 (A): N 121.864 121.864 117.877 3.987 RESID 107 (A): C 175.701 175.701 176.680 -0.979 RESID 107 (A): CA 54.644 54.644 53.148 1.496 RESID 107 (A): CB 17.063 17.063 20.749 -3.686 RESID 107 (A): H 7.839 7.839 7.767 0.072 RESID 108 (F): N 121.984 121.984 115.691 6.293 RESID 108 (F): C 174.982 174.982 174.584 0.398 RESID 108 (F): CA 57.042 57.042 58.830 -1.788 RESID 108 (F): CB 39.838 39.838 41.924 -2.086 RESID 108 (F): H 8.392 8.392 7.708 0.684 RESID 109 (S): N 114.585 114.585 112.718 1.867 RESID 109 (S): C 175.421 175.421 172.892 2.529 RESID 109 (S): CA 55.044 55.044 57.531 -2.487 RESID 109 (S): CB 63.241 63.241 65.067 -1.826 RESID 109 (S): H 7.810 7.810 7.806 0.004 RESID 110 (D): N 119.725 119.725 120.711 -0.986 RESID 110 (D): C 178.196 178.196 176.718 1.478 RESID 110 (D): CA 55.980 55.980 54.720 1.260 RESID 110 (D): CB 37.840 37.840 38.862 -1.022 RESID 110 (D): H 8.380 8.380 8.278 0.102 RESID 111 (L): N 120.827 120.827 115.467 5.360 RESID 111 (L): C 178.804 178.804 178.000 0.804 RESID 111 (L): CA 57.099 57.099 57.121 -0.022 RESID 111 (L): CB 40.797 40.797 40.869 -0.072 RESID 111 (L): H 7.783 7.783 7.300 0.483 RESID 112 (T): N 109.101 109.101 116.002 -6.901 RESID 112 (T): C 177.157 177.157 175.991 1.166 RESID 112 (T): CA 64.690 64.690 66.243 -1.552 RESID 112 (T): CB 67.407 67.407 68.241 -0.834 RESID 112 (T): H 8.331 8.331 7.318 1.013 RESID 113 (S): N 115.811 115.811 114.809 1.002 RESID 113 (S): C 175.319 175.319 175.295 0.024 RESID 113 (S): CA 59.736 59.736 59.695 0.041 RESID 113 (S): CB 62.213 62.213 63.292 -1.079 RESID 113 (S): H 7.645 7.645 7.534 0.111 RESID 114 (Q): N 118.421 118.421 120.963 -2.542 RESID 114 (Q): C 175.978 175.978 177.487 -1.509 RESID 114 (Q): CA 56.459 56.459 58.383 -1.924 RESID 114 (Q): CB 28.011 28.011 29.182 -1.171 RESID 114 (Q): H 7.614 7.614 7.522 0.092 RESID 115 (L): N 118.236 118.236 112.240 5.996 RESID 115 (L): C 176.198 176.198 176.908 -0.710 RESID 115 (L): CA 54.804 54.804 54.969 -0.165 RESID 115 (L): CB 42.555 42.555 43.781 -1.226 RESID 115 (L): H 7.383 7.383 7.792 -0.409 RESID 116 (H): N 119.694 119.694 116.766 2.928 RESID 116 (H): C 174.122 174.122 174.500 -0.378 RESID 116 (H): CA 56.379 56.379 57.209 -0.830 RESID 116 (H): CB 28.251 28.251 28.799 -0.548 RESID 116 (H): H 8.158 8.158 8.106 0.052 RESID 117 (I): N 122.347 122.347 115.658 6.689 RESID 117 (I): C 176.377 176.377 176.053 0.324 RESID 117 (I): CA 60.717 60.717 61.648 -0.931 RESID 117 (I): CB 37.224 37.224 35.137 2.087 RESID 117 (I): H 8.658 8.658 8.275 0.383 RESID 118 (T): N 115.798 115.798 116.815 -1.017 RESID 118 (T): CA 57.921 57.921 61.126 -3.204 RESID 118 (T): CB 63.434 63.434 68.930 -5.496 RESID 118 (T): H 8.227 8.227 8.251 -0.024 RESID 120 (G): N 109.574 109.574 108.390 1.184 RESID 120 (G): C 180.495 180.495 174.445 6.050 RESID 120 (G): CA 44.393 44.393 44.174 0.219 RESID 120 (G): H 8.429 8.429 8.191 0.238 RESID 121 (T): N 113.419 113.419 117.113 -3.694 RESID 121 (T): C 178.096 178.096 175.513 2.583 RESID 121 (T): CA 62.041 62.041 64.427 -2.386 RESID 121 (T): CB 63.994 63.994 69.068 -5.074 RESID 121 (T): H 7.774 7.774 7.681 0.093 RESID 122 (A): N 121.876 121.876 123.385 -1.509 RESID 122 (A): C 177.397 177.397 178.182 -0.785 RESID 122 (A): CA 52.624 52.624 52.748 -0.124 RESID 122 (A): CB 18.525 18.525 18.983 -0.458 RESID 122 (A): H 7.944 7.944 7.610 0.334 RESID 123 (Y): N 120.931 120.931 116.599 4.332 RESID 123 (Y): C 176.060 176.060 177.423 -1.363 RESID 123 (Y): CA 60.055 60.055 60.249 -0.194 RESID 123 (Y): CB 36.482 36.482 37.051 -0.570 RESID 123 (Y): H 8.748 8.748 8.577 0.171 RESID 124 (Q): N 115.002 115.002 119.022 -4.020 RESID 124 (Q): C 178.098 178.098 178.546 -0.448 RESID 124 (Q): CA 58.640 58.640 58.967 -0.327 RESID 124 (Q): CB 26.516 26.516 27.614 -1.098 RESID 124 (Q): H 8.454 8.454 7.772 0.682 RESID 125 (S): N 114.135 114.135 114.626 -0.491 RESID 125 (S): C 179.557 179.557 176.026 3.531 RESID 125 (S): CA 61.357 61.357 60.869 0.488 RESID 125 (S): CB 61.357 61.357 63.316 -1.958 RESID 125 (S): H 7.283 7.283 7.815 -0.532 RESID 126 (F): N 113.327 113.327 122.722 -9.395 RESID 126 (F): C 174.879 174.879 176.646 -1.767 RESID 126 (F): CA 61.117 61.117 59.889 1.228 RESID 126 (F): CB 37.703 37.703 39.036 -1.333 RESID 126 (F): H 6.606 6.606 7.697 -1.091 RESID 127 (E): N 119.398 119.398 118.911 0.487 RESID 127 (E): C 176.857 176.857 178.253 -1.396 RESID 127 (E): CA 58.058 58.058 59.352 -1.294 RESID 127 (E): CB 28.890 28.890 29.255 -0.365 RESID 127 (E): H 8.546 8.546 8.575 -0.029 RESID 128 (Q): N 114.754 114.754 119.507 -4.753 RESID 128 (Q): C 178.356 178.356 178.161 0.195 RESID 128 (Q): CA 58.080 58.080 58.595 -0.515 RESID 128 (Q): CB 26.995 26.995 28.711 -1.716 RESID 128 (Q): H 7.525 7.525 7.533 -0.008 RESID 129 (V): N 118.194 118.194 120.159 -1.965 RESID 129 (V): C 177.756 177.756 177.505 0.251 RESID 129 (V): CA 65.090 65.090 65.829 -0.739 RESID 129 (V): CB 30.249 30.249 31.869 -1.620 RESID 129 (V): H 7.036 7.036 7.522 -0.486 RESID 130 (V): N 119.459 119.459 119.013 0.446 RESID 130 (V): C 177.714 177.714 176.675 1.039 RESID 130 (V): CA 65.409 65.409 64.890 0.519 RESID 130 (V): CB 29.472 29.472 30.849 -1.377 RESID 130 (V): H 7.831 7.831 8.046 -0.215 RESID 131 (N): N 117.212 117.212 117.726 -0.514 RESID 131 (N): C 178.775 178.775 177.630 1.145 RESID 131 (N): CA 54.644 54.644 55.839 -1.195 RESID 131 (N): CB 36.265 36.265 37.959 -1.694 RESID 131 (N): H 8.374 8.374 7.813 0.561 RESID 132 (E): N 118.393 118.393 118.670 -0.277 RESID 132 (E): C 179.097 179.097 177.886 1.211 RESID 132 (E): CA 57.978 57.978 58.016 -0.038 RESID 132 (E): CB 27.372 27.372 29.774 -2.402 RESID 132 (E): H 7.226 7.226 7.671 -0.445 RESID 133 (L): N 120.835 120.835 119.031 1.804 RESID 133 (L): C 178.016 178.016 176.340 1.676 RESID 133 (L): CA 56.802 56.802 56.182 0.620 RESID 133 (L): CB 39.781 39.781 42.187 -2.406 RESID 133 (L): H 7.467 7.467 7.069 0.398 RESID 134 (F): N 112.847 112.847 116.228 -3.381 RESID 134 (F): C 176.258 176.258 176.931 -0.673 RESID 134 (F): CA 56.539 56.539 55.638 0.902 RESID 134 (F): CB 37.863 37.863 39.711 -1.848 RESID 134 (F): H 6.926 6.926 7.720 -0.794 RESID 135 (R): N 123.664 123.664 121.714 1.950 RESID 135 (R): C 176.957 176.957 176.260 0.697 RESID 135 (R): CA 58.937 58.937 58.808 0.129 RESID 135 (R): CB 28.011 28.011 29.904 -1.893 RESID 135 (R): H 7.144 7.144 7.466 -0.322 RESID 136 (D): N 116.448 116.448 114.864 1.584 RESID 136 (D): C 175.339 175.339 175.969 -0.630 RESID 136 (D): CA 53.343 53.343 53.230 0.113 RESID 136 (D): CB 39.598 39.598 41.572 -1.974 RESID 136 (D): H 8.607 8.607 7.871 0.736 RESID 137 (G): N 108.506 108.506 109.046 -0.540 RESID 137 (G): C 172.324 172.324 173.181 -0.857 RESID 137 (G): CA 42.795 42.795 45.509 -2.714 RESID 137 (G): H 7.468 7.468 7.746 -0.278 RESID 138 (V): N 120.519 120.519 123.425 -2.906 RESID 138 (V): C 174.160 174.160 173.889 0.271 RESID 138 (V): CA 61.893 61.893 61.377 0.516 RESID 138 (V): CB 30.808 30.808 31.454 -0.646 RESID 138 (V): H 8.181 8.181 7.600 0.581 RESID 139 (N): N 115.573 115.573 122.821 -7.248 RESID 139 (N): C 174.959 174.959 175.660 -0.701 RESID 139 (N): CA 51.025 51.025 52.419 -1.394 RESID 139 (N): CB 38.639 38.639 39.443 -0.804 RESID 139 (N): H 6.261 6.261 8.129 -1.868 RESID 140 (W): N 118.231 118.231 126.898 -8.667 RESID 140 (W): C 177.976 177.976 177.613 0.363 RESID 140 (W): CA 60.135 60.135 58.942 1.193 RESID 140 (W): CB 29.609 29.609 28.839 0.770 RESID 140 (W): H 8.413 8.413 8.232 0.181 RESID 141 (G): N 106.238 106.238 107.002 -0.764 RESID 141 (G): C 177.297 177.297 175.448 1.849 RESID 141 (G): CA 46.471 46.471 46.181 0.291 RESID 141 (G): H 8.494 8.494 8.496 -0.002 RESID 142 (R): N 121.156 121.156 122.286 -1.130 RESID 142 (R): C 177.457 177.457 177.766 -0.309 RESID 142 (R): CA 57.498 57.498 59.141 -1.643 RESID 142 (R): CB 29.609 29.609 30.597 -0.988 RESID 142 (R): H 8.104 8.104 7.996 0.108 RESID 143 (I): N 120.888 120.888 120.086 0.802 RESID 143 (I): C 177.756 177.756 176.451 1.305 RESID 143 (I): CA 65.889 65.889 64.814 1.075 RESID 143 (I): CB 35.603 35.603 37.918 -2.315 RESID 143 (I): H 7.696 7.696 8.380 -0.684 RESID 144 (V): N 120.958 120.958 118.762 2.196 RESID 144 (V): C 177.557 177.557 177.652 -0.095 RESID 144 (V): CA 67.088 67.088 65.797 1.290 RESID 144 (V): CB 30.089 30.089 30.969 -0.880 RESID 144 (V): H 8.229 8.229 7.423 0.806 RESID 145 (A): N 121.229 121.229 123.399 -2.170 RESID 145 (A): C 177.999 177.999 179.105 -1.106 RESID 145 (A): CA 54.062 54.062 54.960 -0.898 RESID 145 (A): CB 16.983 16.983 18.169 -1.185 RESID 145 (A): H 7.579 7.579 7.726 -0.147 RESID 146 (F): N 119.338 119.338 117.479 1.859 RESID 146 (F): C 179.432 179.432 177.611 1.821 RESID 146 (F): CA 61.169 61.169 61.460 -0.291 RESID 146 (F): CB 37.863 37.863 38.387 -0.524 RESID 146 (F): H 7.985 7.985 8.873 -0.888 RESID 147 (F): N 119.900 119.900 117.453 2.447 RESID 147 (F): C 177.399 177.399 177.774 -0.375 RESID 147 (F): CA 59.119 59.119 60.848 -1.729 RESID 147 (F): CB 39.438 39.438 38.379 1.059 RESID 147 (F): H 7.824 7.824 7.977 -0.153 RESID 148 (S): N 114.725 114.725 117.055 -2.330 RESID 148 (S): C 177.357 177.357 176.470 0.887 RESID 148 (S): CA 63.115 63.115 62.199 0.916 RESID 148 (S): CB 61.893 61.893 63.052 -1.159 RESID 148 (S): H 8.423 8.423 7.744 0.679 RESID 149 (F): N 124.361 124.361 121.954 2.407 RESID 149 (F): C 176.338 176.338 178.287 -1.949 RESID 149 (F): CA 59.336 59.336 59.326 0.010 RESID 149 (F): CB 37.281 37.281 37.637 -0.356 RESID 149 (F): H 9.097 9.097 7.772 1.325 RESID 150 (G): N 105.935 105.935 106.938 -1.003 RESID 150 (G): C 176.398 176.398 176.233 0.165 RESID 150 (G): CA 47.030 47.030 47.068 -0.038 RESID 150 (G): H 7.937 7.937 8.714 -0.777 RESID 151 (G): N 107.449 107.449 109.511 -2.062 RESID 151 (G): C 174.300 174.300 175.894 -1.594 RESID 151 (G): CA 46.950 46.950 46.392 0.558 RESID 151 (G): H 8.803 8.803 7.924 0.879 RESID 152 (A): N 124.384 124.384 125.202 -0.818 RESID 152 (A): C 177.636 177.636 178.944 -1.308 RESID 152 (A): CA 54.142 54.142 54.613 -0.471 RESID 152 (A): CB 17.063 17.063 18.685 -1.622 RESID 152 (A): H 8.232 8.232 8.421 -0.189 RESID 153 (L): N 118.871 118.871 119.775 -0.904 RESID 153 (L): C 179.937 179.937 178.134 1.803 RESID 153 (L): CA 56.588 56.588 57.679 -1.091 RESID 153 (L): CB 40.660 40.660 41.447 -0.787 RESID 153 (L): H 8.159 8.159 8.243 -0.084 RESID 154 (C): N 118.554 118.554 118.049 0.505 RESID 154 (C): C 177.332 177.332 176.927 0.405 RESID 154 (C): CA 60.296 60.296 62.716 -2.420 RESID 154 (C): CB 25.237 25.237 26.422 -1.185 RESID 154 (C): H 8.049 8.049 7.714 0.335 RESID 155 (V): N 118.474 118.474 121.382 -2.908 RESID 155 (V): C 175.723 175.723 178.407 -2.684 RESID 155 (V): CA 66.129 66.129 66.431 -0.302 RESID 155 (V): CB 30.728 30.728 31.622 -0.894 RESID 155 (V): H 8.016 8.016 7.287 0.729 RESID 156 (E): N 119.114 119.114 117.965 1.149 RESID 156 (E): C 178.036 178.036 178.769 -0.733 RESID 156 (E): CA 61.278 61.278 58.659 2.619 RESID 156 (E): CB 27.452 27.452 29.750 -2.298 RESID 156 (E): H 8.025 8.025 7.495 0.530 RESID 157 (S): N 113.391 113.391 116.259 -2.868 RESID 157 (S): C 175.299 175.299 176.938 -1.639 RESID 157 (S): CA 62.373 62.373 61.647 0.726 RESID 157 (S): CB 60.854 60.854 62.977 -2.123 RESID 157 (S): H 7.629 7.629 8.394 -0.765 RESID 158 (V): N 120.493 120.493 120.259 0.234 RESID 158 (V): C 173.977 173.977 178.068 -4.091 RESID 158 (V): CA 65.729 65.729 66.550 -0.821 RESID 158 (V): CB 29.609 29.609 31.332 -1.723 RESID 158 (V): H 7.374 7.374 7.590 -0.216 RESID 159 (D): N 123.215 123.215 117.000 6.215 RESID 159 (D): C 177.696 177.696 177.201 0.495 RESID 159 (D): CA 56.619 56.619 56.015 0.604 RESID 159 (D): CB 39.918 39.918 41.019 -1.101 RESID 159 (D): H 8.309 8.309 7.825 0.484 RESID 160 (K): N 115.648 115.648 118.870 -3.222 RESID 160 (K): C 174.839 174.839 176.765 -1.926 RESID 160 (K): CA 55.101 55.101 58.501 -3.400 RESID 160 (K): CB 30.488 30.488 33.136 -2.648 RESID 160 (K): H 7.541 7.541 7.703 -0.162 RESID 161 (E): N 113.911 113.911 115.439 -1.528 RESID 161 (E): C 175.781 175.781 176.079 -0.298 RESID 161 (E): CA 56.779 56.779 56.744 0.035 RESID 161 (E): CB 25.054 25.054 32.654 -7.599 RESID 161 (E): H 7.842 7.842 7.829 0.013 RESID 162 (M): N 118.882 118.882 114.496 4.386 RESID 162 (M): C 176.597 176.597 174.415 2.182 RESID 162 (M): CA 52.646 52.646 55.482 -2.836 RESID 162 (M): CB 30.488 30.488 32.348 -1.860 RESID 162 (M): H 8.420 8.420 8.064 0.356 RESID 163 (Q): N 119.366 119.366 114.809 4.557 RESID 163 (Q): C 177.397 177.397 175.725 1.672 RESID 163 (Q): CA 59.176 59.176 56.890 2.286 RESID 163 (Q): CB 26.093 26.093 26.255 -0.162 RESID 163 (Q): H 8.615 8.615 7.894 0.721 RESID 164 (V): N 116.957 116.957 118.203 -1.246 RESID 164 (V): C 175.459 175.459 176.227 -0.768 RESID 164 (V): CA 62.852 62.852 64.500 -1.648 RESID 164 (V): CB 30.089 30.089 31.359 -1.270 RESID 164 (V): H 7.938 7.938 8.316 -0.378 RESID 165 (L): N 117.124 117.124 117.702 -0.578 RESID 165 (L): C 177.714 177.714 178.765 -1.051 RESID 165 (L): CA 55.683 55.683 56.426 -0.743 RESID 165 (L): CB 39.678 39.678 42.191 -2.513 RESID 165 (L): H 7.741 7.741 7.358 0.383 RESID 166 (V): N 119.434 119.434 121.357 -1.923 RESID 166 (V): C 176.817 176.817 177.908 -1.091 RESID 166 (V): CA 66.848 66.848 67.334 -0.486 RESID 166 (V): CB 29.370 29.370 31.272 -1.902 RESID 166 (V): H 7.342 7.342 8.125 -0.783 RESID 167 (S): N 110.775 110.775 114.348 -3.573 RESID 167 (S): C 176.737 176.737 176.604 0.133 RESID 167 (S): CA 60.215 60.215 61.132 -0.917 RESID 167 (S): CB 61.654 61.654 62.831 -1.177 RESID 167 (S): H 8.099 8.099 7.866 0.233 RESID 168 (R): N 122.916 122.916 122.181 0.735 RESID 168 (R): C 175.439 175.439 178.724 -3.285 RESID 168 (R): CA 60.615 60.615 58.759 1.856 RESID 168 (R): CB 28.011 28.011 29.857 -1.846 RESID 168 (R): H 6.596 6.596 7.584 -0.988 RESID 169 (I): N 118.335 118.335 120.698 -2.363 RESID 169 (I): C 177.779 177.779 177.794 -0.015 RESID 169 (I): CA 64.131 64.131 66.037 -1.907 RESID 169 (I): CB 36.961 36.961 37.793 -0.832 RESID 169 (I): H 7.928 7.928 8.568 -0.640 RESID 170 (A): N 119.271 119.271 121.526 -2.255 RESID 170 (A): C 179.195 179.195 179.306 -0.111 RESID 170 (A): CA 53.902 53.902 55.368 -1.466 RESID 170 (A): CB 16.824 16.824 17.929 -1.105 RESID 170 (A): H 7.672 7.672 8.209 -0.537 RESID 171 (A): N 120.393 120.393 121.227 -0.834 RESID 171 (A): C 180.833 180.833 179.426 1.407 RESID 171 (A): CA 54.142 54.142 54.465 -0.323 RESID 171 (A): CB 16.504 16.504 18.133 -1.629 RESID 171 (A): H 7.258 7.258 7.749 -0.491 RESID 172 (W): N 121.501 121.501 118.995 2.506 RESID 172 (W): C 179.350 179.350 178.672 0.678 RESID 172 (W): CA 57.019 57.019 58.859 -1.840 RESID 172 (W): CB 27.292 27.292 29.041 -1.749 RESID 172 (W): H 8.936 8.936 8.187 0.749 RESID 173 (M): N 117.211 117.211 117.957 -0.746 RESID 173 (M): C 176.158 176.158 178.509 -2.351 RESID 173 (M): CA 60.238 60.238 58.721 1.517 RESID 173 (M): CB 28.833 28.833 32.210 -3.377 RESID 173 (M): H 8.885 8.885 8.490 0.395 RESID 174 (A): N 120.901 120.901 121.173 -0.272 RESID 174 (A): C 178.875 178.875 179.800 -0.925 RESID 174 (A): CA 54.861 54.861 55.413 -0.553 RESID 174 (A): CB 16.687 16.687 18.315 -1.628 RESID 174 (A): H 8.206 8.206 8.227 -0.021 RESID 175 (T): N 116.591 116.591 113.634 2.957 RESID 175 (T): C 174.782 174.782 176.426 -1.644 RESID 175 (T): CA 66.209 66.209 66.170 0.039 RESID 175 (T): CB 68.046 68.046 68.971 -0.925 RESID 175 (T): H 8.530 8.530 7.847 0.683 RESID 176 (Y): N 123.375 123.375 123.960 -0.585 RESID 176 (Y): C 179.255 179.255 177.869 1.386 RESID 176 (Y): CA 62.373 62.373 62.407 -0.034 RESID 176 (Y): CB 37.863 37.863 38.958 -1.095 RESID 176 (Y): H 8.822 8.822 8.155 0.667 RESID 177 (L): N 119.511 119.511 119.417 0.094 RESID 177 (L): C 177.979 177.979 178.353 -0.374 RESID 177 (L): CA 58.457 58.457 58.958 -0.501 RESID 177 (L): CB 41.276 41.276 42.200 -0.924 RESID 177 (L): H 8.759 8.759 8.996 -0.237 RESID 178 (N): N 117.233 117.233 114.939 2.294 RESID 178 (N): C 176.021 176.021 177.354 -1.333 RESID 178 (N): CA 55.843 55.843 55.405 0.438 RESID 178 (N): CB 38.103 38.103 38.678 -0.575 RESID 178 (N): H 8.333 8.333 7.721 0.612 RESID 179 (D): N 115.264 115.264 119.374 -4.110 RESID 179 (D): C 177.557 177.557 177.257 0.300 RESID 179 (D): CA 55.900 55.900 56.754 -0.854 RESID 179 (D): CB 39.279 39.279 41.175 -1.896 RESID 179 (D): H 8.451 8.451 8.198 0.253 RESID 180 (H): N 111.728 111.728 112.289 -0.561 RESID 180 (H): C 175.479 175.479 174.676 0.803 RESID 180 (H): CA 55.421 55.421 56.106 -0.685 RESID 180 (H): CB 29.609 29.609 31.725 -2.116 RESID 180 (H): H 8.073 8.073 7.573 0.500 RESID 181 (L): N 116.833 116.833 121.606 -4.773 RESID 181 (L): C 176.160 176.160 177.471 -1.311 RESID 181 (L): CA 55.021 55.021 56.137 -1.116 RESID 181 (L): CB 41.756 41.756 42.478 -0.723 RESID 181 (L): H 7.183 7.183 7.774 -0.591 RESID 182 (E): N 121.364 121.364 121.640 -0.276 RESID 182 (E): CA 61.014 61.014 61.725 -0.711 RESID 182 (E): CB 25.956 25.956 28.128 -2.172 RESID 182 (E): H 8.596 8.596 8.282 0.314 RESID 184 (W): N 117.804 117.804 120.857 -3.053 RESID 184 (W): C 179.217 179.217 178.246 0.971 RESID 184 (W): CA 65.672 65.672 60.637 5.035 RESID 184 (W): CB 29.073 29.073 29.163 -0.090 RESID 184 (W): H 7.070 7.070 7.582 -0.512 RESID 185 (I): N 121.825 121.825 119.048 2.777 RESID 185 (I): C 178.655 178.655 178.541 0.114 RESID 185 (I): CA 65.272 65.272 65.615 -0.343 RESID 185 (I): CB 35.945 35.945 37.547 -1.602 RESID 185 (I): H 8.396 8.396 8.223 0.173 RESID 186 (Q): N 116.489 116.489 118.378 -1.889 RESID 186 (Q): C 179.035 179.035 178.637 0.398 RESID 186 (Q): CA 57.818 57.818 58.533 -0.715 RESID 186 (Q): CB 26.813 26.813 28.561 -1.748 RESID 186 (Q): H 8.374 8.374 7.659 0.715 RESID 187 (E): N 118.764 118.764 120.476 -1.712 RESID 187 (E): C 176.458 176.458 177.880 -1.422 RESID 187 (E): CA 57.019 57.019 58.499 -1.480 RESID 187 (E): CB 28.411 28.411 29.614 -1.203 RESID 187 (E): H 7.515 7.515 8.345 -0.830 RESID 188 (N): N 116.561 116.561 116.246 0.315 RESID 188 (N): C 173.620 173.620 174.044 -0.424 RESID 188 (N): CA 52.863 52.863 53.027 -0.164 RESID 188 (N): CB 36.721 36.721 39.211 -2.490 RESID 188 (N): H 7.092 7.092 7.697 -0.605 RESID 189 (G): N 104.897 104.897 107.791 -2.894 RESID 189 (G): C 175.658 175.658 174.738 0.920 RESID 189 (G): CA 44.792 44.792 44.797 -0.005 RESID 189 (G): H 7.339 7.339 7.336 0.003 RESID 190 (G): N 108.292 108.292 110.418 -2.126 RESID 190 (G): C 173.021 173.021 174.688 -1.667 RESID 190 (G): CA 43.354 43.354 44.572 -1.218 RESID 190 (G): H 8.462 8.462 7.883 0.579 RESID 191 (W): N 118.031 118.031 120.491 -2.460 RESID 191 (W): C 178.136 178.136 178.704 -0.568 RESID 191 (W): CA 59.416 59.416 59.400 0.016 RESID 191 (W): CB 28.650 28.650 29.300 -0.650 RESID 191 (W): H 8.673 8.673 7.734 0.939 RESID 192 (D): N 117.298 117.298 118.962 -1.664 RESID 192 (D): C 179.058 179.058 178.276 0.782 RESID 192 (D): CA 56.859 56.859 58.366 -1.507 RESID 192 (D): CB 39.279 39.279 40.710 -1.431 RESID 192 (D): H 8.846 8.846 8.712 0.134 RESID 193 (T): N 116.061 116.061 115.721 0.340 RESID 193 (T): C 174.979 174.979 176.071 -1.092 RESID 193 (T): CA 65.649 65.649 65.815 -0.166 RESID 193 (T): CB 67.327 67.327 69.138 -1.811 RESID 193 (T): H 7.431 7.431 7.473 -0.042 RESID 194 (F): N 121.789 121.789 123.435 -1.646 RESID 194 (F): C 176.418 176.418 176.747 -0.329 RESID 194 (F): CA 61.014 61.014 60.786 0.228 RESID 194 (F): CB 36.881 36.881 39.007 -2.126 RESID 194 (F): H 6.527 6.527 8.879 -2.352 RESID 195 (V): N 116.988 116.988 117.303 -0.315 RESID 195 (V): C 178.078 178.078 178.016 0.062 RESID 195 (V): CA 65.752 65.752 65.411 0.341 RESID 195 (V): CB 30.488 30.488 30.643 -0.155 RESID 195 (V): H 7.747 7.747 8.181 -0.434 RESID 196 (E): N 120.171 120.171 120.777 -0.606 RESID 196 (E): C 177.976 177.976 179.117 -1.141 RESID 196 (E): CA 58.320 58.320 59.891 -1.571 RESID 196 (E): CB 28.673 28.673 29.588 -0.915 RESID 196 (E): H 7.497 7.497 7.355 0.142 RESID 197 (L): N 117.210 117.210 118.032 -0.822 RESID 197 (L): C 178.376 178.376 179.540 -1.164 RESID 197 (L): CA 55.900 55.900 56.234 -0.334 RESID 197 (L): CB 42.395 42.395 40.903 1.492 RESID 197 (L): H 7.626 7.626 7.828 -0.202 RESID 198 (Y): N 115.681 115.681 119.543 -3.862 RESID 198 (Y): C 176.577 176.577 176.650 -0.073 RESID 198 (Y): CA 58.377 58.377 60.191 -1.815 RESID 198 (Y): CB 37.521 37.521 38.339 -0.818 RESID 198 (Y): H 8.081 8.081 7.790 0.291 RESID 199 (G): N 108.201 108.201 104.687 3.514 RESID 199 (G): C 173.640 173.640 174.124 -0.484 RESID 199 (G): CA 44.553 44.553 44.705 -0.152 RESID 199 (G): H 8.032 8.032 7.661 0.371 RESID 200 (N): N 118.385 118.385 118.848 -0.463 RESID 200 (N): C 175.081 175.081 174.952 0.129 RESID 200 (N): CA 52.784 52.784 53.648 -0.864 RESID 200 (N): CB 37.441 37.441 37.001 0.440 RESID 200 (N): H 8.300 8.300 7.746 0.554 RESID 201 (N): N 118.772 118.772 112.245 6.527 RESID 201 (N): C 175.239 175.239 174.350 0.889 RESID 201 (N): CA 55.660 55.660 54.424 1.236 RESID 201 (N): CB 37.441 37.441 37.739 -0.298 RESID 201 (N): H 8.351 8.351 8.310 0.041 RESID 202 (A): N 123.312 123.312 119.882 3.430 RESID 202 (A): C 178.056 178.056 176.398 1.658 RESID 202 (A): CA 52.384 52.384 52.485 -0.101 RESID 202 (A): CB 17.543 17.543 19.991 -2.448 RESID 202 (A): H 8.096 8.096 7.383 0.713 RESID 203 (A): N 121.596 121.596 119.822 1.774 RESID 203 (A): C 178.056 178.056 176.135 1.921 RESID 203 (A): CA 52.224 52.224 52.437 -0.213 RESID 203 (A): CB 17.303 17.303 19.390 -2.087 RESID 203 (A): H 8.048 8.048 7.930 0.118 RESID 204 (A): N 122.138 122.138 121.138 1.000 RESID 204 (A): C 178.516 178.516 176.703 1.813 RESID 204 (A): CA 52.384 52.384 52.671 -0.287 RESID 204 (A): CB 17.303 17.303 19.143 -1.840 RESID 204 (A): H 7.948 7.948 7.856 0.092 RESID 205 (E): N 118.578 118.578 120.541 -1.963 RESID 205 (E): C 177.137 177.137 176.571 0.566 RESID 205 (E): CA 56.699 56.699 56.708 -0.009 RESID 205 (E): CB 28.411 28.411 30.433 -2.022 RESID 205 (E): H 8.204 8.204 8.487 -0.283 RESID 206 (S): N 115.312 115.312 113.968 1.344 RESID 206 (S): C 174.719 174.719 173.107 1.612 RESID 206 (S): CA 58.377 58.377 58.279 0.098 RESID 206 (S): CB 62.373 62.373 63.667 -1.294 RESID 206 (S): H 8.045 8.045 7.760 0.285 RESID 207 (R): N 121.799 121.799 121.226 0.573 RESID 207 (R): C 175.978 175.978 176.602 -0.624 RESID 207 (R): CA 55.740 55.740 56.603 -0.863 RESID 207 (R): CB 28.571 28.571 30.746 -2.175 RESID 207 (R): H 7.999 7.999 8.133 -0.134 RESID 208 (K): N 121.165 121.165 119.177 1.988 RESID 208 (K): C 177.157 177.157 176.546 0.611 RESID 208 (K): CA 56.220 56.220 56.796 -0.576 RESID 208 (K): CB 31.128 31.128 33.149 -2.021 RESID 208 (K): H 8.164 8.164 8.269 -0.105 RESID 209 (G): N 109.505 109.505 108.528 0.977 RESID 209 (G): C 173.900 173.900 173.429 0.471 RESID 209 (G): CA 44.553 44.553 44.798 -0.245 RESID 209 (G): H 8.342 8.342 7.920 0.422 RESID 210 (Q): N 119.207 119.207 124.439 -5.232 RESID 210 (Q): C 176.877 176.877 175.870 1.007 RESID 210 (Q): CA 55.101 55.101 55.570 -0.469 RESID 210 (Q): CB 28.011 28.011 29.523 -1.512 RESID 210 (Q): H 8.060 8.060 8.470 -0.410 RESID 211 (E): N 121.150 121.150 118.170 2.980 RESID 211 (E): C 175.741 175.741 175.977 -0.236 RESID 211 (E): CA 56.300 56.300 57.321 -1.021 RESID 211 (E): CB 28.913 28.913 28.965 -0.052 RESID 211 (E): H 8.517 8.517 8.578 -0.061 N HA C CA CB H RESID 4 (M): -2.506 ----- 1.174 -0.779 -4.659 -0.281 RESID 5 (S): 2.905 ----- 0.682 -0.608 -2.071 -0.050 RESID 6 (Q): 2.924 ----- 0.743 -0.920 0.636 -0.329 RESID 7 (S): 3.183 ----- -0.057 -5.044 -0.803 -0.382 RESID 8 (N): -1.190 ----- -0.080 -3.046 -0.919 -0.620 RESID 9 (R): -0.929 ----- -1.098 -0.882 1.060 -0.057 RESID 10 (E): -2.172 ----- 1.126 -2.989 -1.071 0.192 RESID 11 (L): -2.408 ----- -0.096 -1.359 -2.070 -0.323 RESID 12 (V): -0.562 ----- -0.841 0.933 -1.111 -0.313 RESID 13 (V): 0.540 ----- 0.788 0.634 -2.071 0.557 RESID 14 (D): -1.720 ----- -1.455 -0.816 1.336 -0.127 RESID 15 (F): 0.584 ----- 0.405 0.338 -0.787 0.446 RESID 16 (L): -4.522 ----- -3.603 -0.158 -0.641 0.949 RESID 17 (S): -2.298 ----- -0.068 -0.076 -2.406 -0.522 RESID 18 (Y): 0.271 ----- 0.480 -1.548 -2.233 0.065 RESID 19 (K): 0.246 ----- 0.756 -2.808 -3.357 0.365 RESID 20 (L): -0.534 ----- 0.644 1.528 -0.856 1.180 RESID 21 (S): 2.917 ----- 1.768 -0.479 -0.911 0.406 RESID 22 (Q): 2.627 ----- 0.988 -0.640 -1.838 0.235 RESID 23 (K): 5.464 ----- -1.499 -3.596 -1.972 -0.728 RESID 24 (G): -2.969 ----- -0.849 -0.596 ----- -0.486 RESID 25 (Y): 1.494 ----- 0.433 -0.347 2.088 0.312 RESID 26 (S): -3.377 ----- -0.702 -3.359 -1.006 -0.244 RESID 27 (W): 2.891 ----- -2.909 -0.884 -0.252 0.613 RESID 28 (S): -0.550 ----- -3.233 7.450 -0.198 0.282 RESID 29 (Q): -1.303 ----- 0.445 -3.158 -1.178 -0.273 RESID 30 (F): -0.992 ----- 3.085 -2.026 -2.338 -1.012 RESID 31 (S): -3.565 ----- -0.031 -0.001 -0.972 -0.144 RESID 32 (D): 1.844 ----- 0.547 -0.888 -2.539 -0.199 RESID 33 (V): 0.435 ----- -0.663 -1.586 -2.069 0.159 RESID 34 (E): 4.932 ----- 0.201 -2.894 -0.441 -0.212 RESID 35 (E): 2.902 ----- 1.017 -1.419 0.361 -0.313 RESID 36 (N): 1.931 ----- -0.125 -1.014 -2.042 -0.088 RESID 37 (R): -1.226 ----- -0.641 -3.433 -0.929 -0.182 RESID 38 (T): 3.650 ----- 0.045 0.654 0.080 0.341 RESID 39 (E): 2.029 ----- -1.357 -1.609 -1.654 0.575 RESID 40 (A): 0.141 ----- ----- -1.232 -1.919 -0.157 RESID 42 (E): -0.186 ----- 0.723 0.864 -2.519 0.265 RESID 43 (G): 2.597 ----- 0.490 -1.015 ----- -0.121 RESID 44 (T): -0.808 ----- 0.743 -0.890 -0.558 -0.031 RESID 45 (E): 0.703 ----- 1.671 0.034 -1.148 0.159 RESID 46 (S): -2.834 ----- 0.483 -0.492 -1.229 -0.661 RESID 47 (E): 0.551 ----- 0.753 0.810 -1.443 -0.200 RESID 48 (M): -0.074 ----- -0.106 -2.868 -4.165 0.346 RESID 49 (E): 2.738 ----- 0.701 -1.041 0.041 0.046 RESID 50 (T): 0.381 ----- ----- 0.644 -1.652 0.192 RESID 52 (S): 3.220 ----- 0.222 -0.924 -0.237 -0.542 RESID 53 (A): 4.384 ----- 0.821 -0.654 -2.385 0.088 RESID 54 (I): -2.981 ----- -0.488 0.486 0.860 0.028 RESID 55 (N): -3.268 ----- 0.497 -0.028 -3.376 0.034 RESID 56 (G): -0.264 ----- 0.220 -0.529 ----- -0.401 RESID 57 (N): -0.832 ----- ----- 6.492 -1.112 -0.508 RESID 59 (S): 1.727 ----- -0.138 0.131 -1.470 -0.386 RESID 60 (W): 0.713 ----- 2.263 -0.891 -0.622 -0.544 RESID 61 (H): 7.687 ----- 2.925 1.481 0.681 0.260 RESID 62 (L): 3.969 ----- 1.492 -1.332 -0.526 -0.417 RESID 63 (A): 4.659 ----- 3.374 -1.881 -1.647 0.342 RESID 64 (D): 0.835 ----- 0.183 -0.488 -1.138 -0.423 RESID 65 (S): -0.027 ----- ----- -0.794 -2.414 0.096 RESID 67 (A): -1.739 ----- -1.262 -1.409 -0.255 -0.216 RESID 68 (V): 9.360 ----- ----- -2.265 1.780 -0.221 RESID 69 (N): 3.938 ----- 1.356 -0.353 -2.838 0.638 RESID 70 (G): 1.151 ----- 4.516 -1.687 ----- -0.595 RESID 71 (A): 1.828 ----- -0.098 0.387 -2.129 0.198 RESID 72 (T): -3.287 ----- 0.347 -2.562 0.072 -0.402 RESID 73 (G): -4.362 ----- 3.313 -0.633 ----- 0.336 RESID 74 (H): -2.887 ----- -0.051 -1.415 -3.112 -0.934 RESID 75 (S): 0.716 ----- -1.017 -0.304 -0.583 -0.338 RESID 76 (S): 0.365 ----- 1.644 -0.357 -1.824 0.355 RESID 77 (S): 3.433 ----- 0.970 0.885 -1.180 0.511 RESID 78 (L): 1.756 ----- 0.153 -2.200 -2.168 0.627 RESID 79 (D): 0.979 ----- -2.226 -1.538 -1.655 0.069 RESID 80 (A): 1.514 ----- -4.259 -2.822 -1.262 -0.442 RESID 81 (R): 4.010 ----- -1.366 1.359 2.163 -0.546 RESID 82 (E): 4.893 ----- -0.737 -3.017 -0.395 -0.246 RESID 83 (V): 5.629 ----- 1.088 -1.747 -0.034 0.537 RESID 84 (I): 3.887 ----- ----- -2.539 -1.991 0.425 RESID 86 (M): -0.417 ----- -1.608 -0.476 -5.386 -0.220 RESID 87 (A): 4.435 ----- -0.772 -2.139 -2.926 -0.240 RESID 88 (A): 0.604 ----- 0.051 3.472 0.019 -0.354 RESID 89 (V): 1.397 ----- 1.037 -2.753 -0.612 -0.077 RESID 90 (K): 8.020 ----- -1.864 -0.460 -3.185 0.836 RESID 91 (Q): -5.756 ----- -0.391 -1.031 -2.086 -0.016 RESID 92 (A): -2.485 ----- 0.371 -0.348 -0.784 0.080 RESID 93 (L): 2.817 ----- 0.140 -0.377 -1.052 0.121 RESID 94 (R): -2.416 ----- -0.008 0.485 -1.478 0.288 RESID 95 (E): -3.710 ----- 1.015 -0.976 -1.571 -0.282 RESID 96 (A): 2.151 ----- 1.172 -0.891 -1.017 0.725 RESID 97 (G): 1.674 ----- 2.196 -1.295 ----- 0.934 RESID 98 (D): 0.023 ----- -0.127 -0.385 -2.163 -0.239 RESID 99 (E): -0.978 ----- 0.807 -5.855 -0.886 0.369 RESID 100 (F): 1.411 ----- 0.482 -4.060 0.877 0.854 RESID 101 (E): -3.452 ----- -1.571 -2.505 -1.492 -1.073 RESID 102 (L): -2.862 ----- ----- -1.204 -1.198 -0.660 RESID 103 (R): -1.955 ----- -1.617 -0.124 0.445 -0.012 RESID 104 (Y): 0.556 ----- -2.118 0.491 -1.346 -0.876 RESID 105 (R): -1.099 ----- 1.215 0.089 -1.404 -1.197 RESID 106 (R): 0.241 ----- 0.271 -1.631 -2.659 0.700 RESID 107 (A): 3.987 ----- -0.979 1.496 -3.686 0.072 RESID 108 (F): 6.293 ----- 0.398 -1.788 -2.086 0.684 RESID 109 (S): 1.867 ----- 2.529 -2.487 -1.826 0.004 RESID 110 (D): -0.986 ----- 1.478 1.260 -1.022 0.102 RESID 111 (L): 5.360 ----- 0.804 -0.022 -0.072 0.483 RESID 112 (T): -6.901 ----- 1.166 -1.552 -0.834 1.013 RESID 113 (S): 1.002 ----- 0.024 0.041 -1.079 0.111 RESID 114 (Q): -2.542 ----- -1.509 -1.924 -1.171 0.092 RESID 115 (L): 5.996 ----- -0.710 -0.165 -1.226 -0.409 RESID 116 (H): 2.928 ----- -0.378 -0.830 -0.548 0.052 RESID 117 (I): 6.689 ----- 0.324 -0.931 2.087 0.383 RESID 118 (T): -1.017 ----- ----- -3.204 -5.496 -0.024 RESID 120 (G): 1.184 ----- 6.050 0.219 ----- 0.238 RESID 121 (T): -3.694 ----- 2.583 -2.386 -5.074 0.093 RESID 122 (A): -1.509 ----- -0.785 -0.124 -0.458 0.334 RESID 123 (Y): 4.332 ----- -1.363 -0.194 -0.570 0.171 RESID 124 (Q): -4.020 ----- -0.448 -0.327 -1.098 0.682 RESID 125 (S): -0.491 ----- 3.531 0.488 -1.958 -0.532 RESID 126 (F): -9.395 ----- -1.767 1.228 -1.333 -1.091 RESID 127 (E): 0.487 ----- -1.396 -1.294 -0.365 -0.029 RESID 128 (Q): -4.753 ----- 0.195 -0.515 -1.716 -0.008 RESID 129 (V): -1.965 ----- 0.251 -0.739 -1.620 -0.486 RESID 130 (V): 0.446 ----- 1.039 0.519 -1.377 -0.215 RESID 131 (N): -0.514 ----- 1.145 -1.195 -1.694 0.561 RESID 132 (E): -0.277 ----- 1.211 -0.038 -2.402 -0.445 RESID 133 (L): 1.804 ----- 1.676 0.620 -2.406 0.398 RESID 134 (F): -3.381 ----- -0.673 0.902 -1.848 -0.794 RESID 135 (R): 1.950 ----- 0.697 0.129 -1.893 -0.322 RESID 136 (D): 1.584 ----- -0.630 0.113 -1.974 0.736 RESID 137 (G): -0.540 ----- -0.857 -2.714 ----- -0.278 RESID 138 (V): -2.906 ----- 0.271 0.516 -0.646 0.581 RESID 139 (N): -7.248 ----- -0.701 -1.394 -0.804 -1.868 RESID 140 (W): -8.667 ----- 0.363 1.193 0.770 0.181 RESID 141 (G): -0.764 ----- 1.849 0.291 ----- -0.002 RESID 142 (R): -1.130 ----- -0.309 -1.643 -0.988 0.108 RESID 143 (I): 0.802 ----- 1.305 1.075 -2.315 -0.684 RESID 144 (V): 2.196 ----- -0.095 1.290 -0.880 0.806 RESID 145 (A): -2.170 ----- -1.106 -0.898 -1.185 -0.147 RESID 146 (F): 1.859 ----- 1.821 -0.291 -0.524 -0.888 RESID 147 (F): 2.447 ----- -0.375 -1.729 1.059 -0.153 RESID 148 (S): -2.330 ----- 0.887 0.916 -1.159 0.679 RESID 149 (F): 2.407 ----- -1.949 0.010 -0.356 1.325 RESID 150 (G): -1.003 ----- 0.165 -0.038 ----- -0.777 RESID 151 (G): -2.062 ----- -1.594 0.558 ----- 0.879 RESID 152 (A): -0.818 ----- -1.308 -0.471 -1.622 -0.189 RESID 153 (L): -0.904 ----- 1.803 -1.091 -0.787 -0.084 RESID 154 (C): 0.505 ----- 0.405 -2.420 -1.185 0.335 RESID 155 (V): -2.908 ----- -2.684 -0.302 -0.894 0.729 RESID 156 (E): 1.149 ----- -0.733 2.619 -2.298 0.530 RESID 157 (S): -2.868 ----- -1.639 0.726 -2.123 -0.765 RESID 158 (V): 0.234 ----- -4.091 -0.821 -1.723 -0.216 RESID 159 (D): 6.215 ----- 0.495 0.604 -1.101 0.484 RESID 160 (K): -3.222 ----- -1.926 -3.400 -2.648 -0.162 RESID 161 (E): -1.528 ----- -0.298 0.035 -7.599 0.013 RESID 162 (M): 4.386 ----- 2.182 -2.836 -1.860 0.356 RESID 163 (Q): 4.557 ----- 1.672 2.286 -0.162 0.721 RESID 164 (V): -1.246 ----- -0.768 -1.648 -1.270 -0.378 RESID 165 (L): -0.578 ----- -1.051 -0.743 -2.513 0.383 RESID 166 (V): -1.923 ----- -1.091 -0.486 -1.902 -0.783 RESID 167 (S): -3.573 ----- 0.133 -0.917 -1.177 0.233 RESID 168 (R): 0.735 ----- -3.285 1.856 -1.846 -0.988 RESID 169 (I): -2.363 ----- -0.015 -1.907 -0.832 -0.640 RESID 170 (A): -2.255 ----- -0.111 -1.466 -1.105 -0.537 RESID 171 (A): -0.834 ----- 1.407 -0.323 -1.629 -0.491 RESID 172 (W): 2.506 ----- 0.678 -1.840 -1.749 0.749 RESID 173 (M): -0.746 ----- -2.351 1.517 -3.377 0.395 RESID 174 (A): -0.272 ----- -0.925 -0.553 -1.628 -0.021 RESID 175 (T): 2.957 ----- -1.644 0.039 -0.925 0.683 RESID 176 (Y): -0.585 ----- 1.386 -0.034 -1.095 0.667 RESID 177 (L): 0.094 ----- -0.374 -0.501 -0.924 -0.237 RESID 178 (N): 2.294 ----- -1.333 0.438 -0.575 0.612 RESID 179 (D): -4.110 ----- 0.300 -0.854 -1.896 0.253 RESID 180 (H): -0.561 ----- 0.803 -0.685 -2.116 0.500 RESID 181 (L): -4.773 ----- -1.311 -1.116 -0.723 -0.591 RESID 182 (E): -0.276 ----- ----- -0.711 -2.172 0.314 RESID 184 (W): -3.053 ----- 0.971 5.035 -0.090 -0.512 RESID 185 (I): 2.777 ----- 0.114 -0.343 -1.602 0.173 RESID 186 (Q): -1.889 ----- 0.398 -0.715 -1.748 0.715 RESID 187 (E): -1.712 ----- -1.422 -1.480 -1.203 -0.830 RESID 188 (N): 0.315 ----- -0.424 -0.164 -2.490 -0.605 RESID 189 (G): -2.894 ----- 0.920 -0.005 ----- 0.003 RESID 190 (G): -2.126 ----- -1.667 -1.218 ----- 0.579 RESID 191 (W): -2.460 ----- -0.568 0.016 -0.650 0.939 RESID 192 (D): -1.664 ----- 0.782 -1.507 -1.431 0.134 RESID 193 (T): 0.340 ----- -1.092 -0.166 -1.811 -0.042 RESID 194 (F): -1.646 ----- -0.329 0.228 -2.126 -2.352 RESID 195 (V): -0.315 ----- 0.062 0.341 -0.155 -0.434 RESID 196 (E): -0.606 ----- -1.141 -1.571 -0.915 0.142 RESID 197 (L): -0.822 ----- -1.164 -0.334 1.492 -0.202 RESID 198 (Y): -3.862 ----- -0.073 -1.815 -0.818 0.291 RESID 199 (G): 3.514 ----- -0.484 -0.152 ----- 0.371 RESID 200 (N): -0.463 ----- 0.129 -0.864 0.440 0.554 RESID 201 (N): 6.527 ----- 0.889 1.236 -0.298 0.041 RESID 202 (A): 3.430 ----- 1.658 -0.101 -2.448 0.713 RESID 203 (A): 1.774 ----- 1.921 -0.213 -2.087 0.118 RESID 204 (A): 1.000 ----- 1.813 -0.287 -1.840 0.092 RESID 205 (E): -1.963 ----- 0.566 -0.009 -2.022 -0.283 RESID 206 (S): 1.344 ----- 1.612 0.098 -1.294 0.285 RESID 207 (R): 0.573 ----- -0.624 -0.863 -2.175 -0.134 RESID 208 (K): 1.988 ----- 0.611 -0.576 -2.021 -0.105 RESID 209 (G): 0.977 ----- 0.471 -0.245 ----- 0.422 RESID 210 (Q): -5.232 ----- 1.007 -0.469 -1.512 -0.410 RESID 211 (E): 2.980 ----- -0.236 -1.021 -0.052 -0.061 DATA CS_STAT_INFO N RMS: 3.008 ppm Count: 202 Average Difference: -0.172 +/- 3.011 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: 1.441 ppm Count: 192 Average Difference: -0.089 +/- 1.442 ppm DATA CS_STAT_INFO CA RMS: 1.692 ppm Count: 202 Average Difference: 0.603 +/- 1.585 ppm DATA CS_STAT_INFO CB RMS: 1.924 ppm Count: 187 Average Difference: 1.285 +/- 1.435 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 202 Average Difference: 0.004 +/- 0.531 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (H): N 117.497 117.497 117.895 -0.398 RESID 2 (H): CA 56.562 56.562 56.111 0.451 RESID 2 (H): CB 38.023 38.023 28.520 9.502 RESID 2 (H): H 7.419 7.419 8.378 -0.959 RESID 4 (M): N 119.344 119.344 118.487 0.857 RESID 4 (M): C 176.438 176.438 175.117 1.321 RESID 4 (M): CA 55.341 55.341 56.878 -1.537 RESID 4 (M): CB 29.313 29.313 32.526 -3.213 RESID 4 (M): H 8.115 8.115 8.948 -0.833 RESID 5 (S): N 116.171 116.171 113.704 2.467 RESID 5 (S): C 174.320 174.320 173.935 0.385 RESID 5 (S): CA 57.898 57.898 57.755 0.143 RESID 5 (S): CB 62.533 62.533 63.340 -0.807 RESID 5 (S): H 8.224 8.224 8.113 0.111 RESID 6 (Q): N 122.369 122.369 117.017 5.352 RESID 6 (Q): C 176.418 176.418 175.047 1.371 RESID 6 (Q): CA 55.900 55.900 56.698 -0.798 RESID 6 (Q): CB 28.810 28.810 26.910 1.900 RESID 6 (Q): H 8.337 8.337 8.660 -0.323 RESID 7 (S): N 116.584 116.584 114.060 2.524 RESID 7 (S): C 175.859 175.859 176.185 -0.326 RESID 7 (S): CA 56.260 56.260 60.889 -4.629 RESID 7 (S): CB 61.916 61.916 63.153 -1.237 RESID 7 (S): H 8.221 8.221 8.387 -0.166 RESID 8 (N): N 119.373 119.373 120.644 -1.271 RESID 8 (N): C 177.259 177.259 177.065 0.194 RESID 8 (N): CA 53.207 53.207 55.357 -2.150 RESID 8 (N): CB 36.664 36.664 37.695 -1.031 RESID 8 (N): H 8.375 8.375 8.720 -0.345 RESID 9 (R): N 119.039 119.039 119.549 -0.510 RESID 9 (R): C 176.977 176.977 177.979 -1.002 RESID 9 (R): CA 58.006 58.006 58.716 -0.710 RESID 9 (R): CB 31.310 31.310 30.186 1.124 RESID 9 (R): H 7.815 7.815 7.816 -0.001 RESID 10 (E): N 117.158 117.158 118.969 -1.811 RESID 10 (E): C 179.475 179.475 178.599 0.876 RESID 10 (E): CA 55.497 55.497 58.947 -3.450 RESID 10 (E): CB 28.993 28.993 30.045 -1.052 RESID 10 (E): H 7.949 7.949 7.772 0.177 RESID 11 (L): N 119.880 119.880 120.316 -0.436 RESID 11 (L): C 178.096 178.096 178.510 -0.414 RESID 11 (L): CA 57.201 57.201 58.373 -1.172 RESID 11 (L): CB 39.918 39.918 41.357 -1.439 RESID 11 (L): H 7.807 7.807 7.487 0.320 RESID 12 (V): N 117.702 117.702 119.359 -1.657 RESID 12 (V): C 176.377 176.377 177.212 -0.835 RESID 12 (V): CA 67.088 67.088 65.978 1.110 RESID 12 (V): CB 30.968 30.968 32.240 -1.272 RESID 12 (V): H 7.690 7.690 7.887 -0.197 RESID 13 (V): N 116.258 116.258 116.492 -0.234 RESID 13 (V): C 178.416 178.416 177.646 0.770 RESID 13 (V): CA 65.912 65.912 65.937 -0.025 RESID 13 (V): CB 28.593 28.593 30.677 -2.084 RESID 13 (V): H 8.225 8.225 7.373 0.852 RESID 14 (D): N 120.362 120.362 121.253 -0.891 RESID 14 (D): C 177.040 177.040 178.195 -1.155 RESID 14 (D): CA 57.978 57.978 57.663 0.315 RESID 14 (D): CB 42.258 42.258 41.163 1.095 RESID 14 (D): H 7.967 7.967 7.835 0.132 RESID 15 (F): N 119.747 119.747 120.460 -0.713 RESID 15 (F): C 177.876 177.876 177.033 0.843 RESID 15 (F): CA 62.475 62.475 61.403 1.072 RESID 15 (F): CB 38.582 38.582 39.628 -1.046 RESID 15 (F): H 8.308 8.308 7.979 0.329 RESID 16 (L): N 116.203 116.203 120.890 -4.687 RESID 16 (L): C 175.618 175.618 178.909 -3.291 RESID 16 (L): CA 57.578 57.578 58.671 -1.093 RESID 16 (L): CB 40.340 40.340 42.051 -1.711 RESID 16 (L): H 8.718 8.718 8.198 0.520 RESID 17 (S): N 113.607 113.607 113.358 0.249 RESID 17 (S): C 176.980 176.980 176.416 0.564 RESID 17 (S): CA 62.150 62.150 61.995 0.155 RESID 17 (S): CB 60.854 60.854 62.956 -2.102 RESID 17 (S): H 8.338 8.338 8.058 0.280 RESID 18 (Y): N 124.591 124.591 123.612 0.979 RESID 18 (Y): C 177.996 177.996 177.322 0.674 RESID 18 (Y): CA 59.279 59.279 60.865 -1.586 RESID 18 (Y): CB 36.345 36.345 38.593 -2.248 RESID 18 (Y): H 8.228 8.228 7.952 0.276 RESID 19 (K): N 119.761 119.761 118.702 1.059 RESID 19 (K): C 179.841 179.841 178.826 1.015 RESID 19 (K): CA 56.083 56.083 59.603 -3.520 RESID 19 (K): CB 28.650 28.650 32.048 -3.398 RESID 19 (K): H 8.230 8.230 7.837 0.393 RESID 20 (L): N 118.077 118.077 119.041 -0.964 RESID 20 (L): C 179.654 179.654 178.612 1.042 RESID 20 (L): CA 57.978 57.978 58.325 -0.347 RESID 20 (L): CB 39.438 39.438 41.871 -2.433 RESID 20 (L): H 8.534 8.534 7.586 0.948 RESID 21 (S): N 117.073 117.073 114.842 2.231 RESID 21 (S): C 178.204 178.204 176.545 1.659 RESID 21 (S): CA 60.375 60.375 61.203 -0.828 RESID 21 (S): CB 61.836 61.836 62.805 -0.969 RESID 21 (S): H 8.239 8.239 7.712 0.527 RESID 22 (Q): N 122.767 122.767 119.946 2.821 RESID 22 (Q): C 176.997 176.997 177.362 -0.365 RESID 22 (Q): CA 57.578 57.578 58.292 -0.714 RESID 22 (Q): CB 27.132 27.132 28.766 -1.634 RESID 22 (Q): H 7.632 7.632 7.425 0.207 RESID 23 (K): N 116.016 116.016 114.078 1.938 RESID 23 (K): C 175.419 175.419 177.393 -1.974 RESID 23 (K): CA 52.943 52.943 56.466 -3.523 RESID 23 (K): CB 31.048 31.048 34.133 -3.085 RESID 23 (K): H 7.167 7.167 8.234 -1.067 RESID 24 (G): N 105.329 105.329 110.967 -5.638 RESID 24 (G): C 173.680 173.680 174.274 -0.594 RESID 24 (G): CA 44.313 44.313 43.883 0.430 RESID 24 (G): H 7.504 7.504 7.780 -0.276 RESID 25 (Y): N 119.528 119.528 118.367 1.161 RESID 25 (Y): C 174.779 174.779 174.772 0.007 RESID 25 (Y): CA 57.761 57.761 57.032 0.729 RESID 25 (Y): CB 39.301 39.301 38.012 1.289 RESID 25 (Y): H 7.817 7.817 6.863 0.954 RESID 26 (S): N 115.815 115.815 116.646 -0.831 RESID 26 (S): C 173.860 173.860 174.596 -0.736 RESID 26 (S): CA 56.083 56.083 57.451 -1.368 RESID 26 (S): CB 63.275 63.275 63.920 -0.645 RESID 26 (S): H 8.475 8.475 8.144 0.331 RESID 27 (W): N 126.476 126.476 123.378 3.098 RESID 27 (W): C 174.141 174.141 178.778 -4.637 RESID 27 (W): CA 58.400 58.400 59.336 -0.936 RESID 27 (W): CB 29.210 29.210 29.881 -0.671 RESID 27 (W): H 8.720 8.720 8.232 0.488 RESID 28 (S): N 114.011 114.011 112.216 1.795 RESID 28 (S): C 172.859 172.859 176.142 -3.283 RESID 28 (S): CA 66.186 66.186 59.373 6.813 RESID 28 (S): CB 61.996 61.996 63.006 -1.010 RESID 28 (S): H 8.034 8.034 8.558 -0.524 RESID 29 (Q): N 120.138 120.138 120.687 -0.549 RESID 29 (Q): C 177.250 177.250 175.944 1.306 RESID 29 (Q): CA 55.170 55.170 57.903 -2.733 RESID 29 (Q): CB 28.339 28.339 27.971 0.368 RESID 29 (Q): H 7.323 7.323 8.067 -0.744 RESID 30 (F): N 113.775 113.775 111.094 2.681 RESID 30 (F): C 176.814 176.814 175.416 1.398 RESID 30 (F): CA 56.163 56.163 58.415 -2.252 RESID 30 (F): CB 37.840 37.840 39.918 -2.078 RESID 30 (F): H 6.778 6.778 7.233 -0.455 RESID 31 (S): N 113.941 113.941 114.520 -0.579 RESID 31 (S): C 173.487 173.487 172.585 0.902 RESID 31 (S): CA 57.841 57.841 59.971 -2.130 RESID 31 (S): CB 63.275 63.275 64.382 -1.107 RESID 31 (S): H 7.530 7.530 7.836 -0.306 RESID 32 (D): N 122.131 122.131 117.590 4.541 RESID 32 (D): C 175.938 175.938 175.557 0.381 RESID 32 (D): CA 53.446 53.446 53.877 -0.431 RESID 32 (D): CB 39.701 39.701 40.064 -0.363 RESID 32 (D): H 8.223 8.223 8.416 -0.193 RESID 33 (V): N 118.703 118.703 118.393 0.310 RESID 33 (V): C 176.001 176.001 175.576 0.425 RESID 33 (V): CA 61.574 61.574 63.838 -2.264 RESID 33 (V): CB 31.310 31.310 31.782 -0.471 RESID 33 (V): H 7.813 7.813 8.741 -0.928 RESID 34 (E): N 123.764 123.764 120.126 3.638 RESID 34 (E): C 176.340 176.340 177.562 -1.222 RESID 34 (E): CA 55.523 55.523 58.059 -2.536 RESID 34 (E): CB 28.993 28.993 29.982 -0.989 RESID 34 (E): H 8.295 8.295 7.943 0.352 RESID 35 (E): N 121.359 121.359 119.381 1.978 RESID 35 (E): C 175.838 175.838 175.989 -0.151 RESID 35 (E): CA 56.163 56.163 56.385 -0.222 RESID 35 (E): CB 28.913 28.913 28.811 0.102 RESID 35 (E): H 8.017 8.017 8.459 -0.442 RESID 36 (N): N 119.106 119.106 117.611 1.495 RESID 36 (N): C 174.719 174.719 174.856 -0.137 RESID 36 (N): CA 52.704 52.704 53.563 -0.859 RESID 36 (N): CB 37.680 37.680 39.815 -2.135 RESID 36 (N): H 8.355 8.355 7.792 0.563 RESID 37 (R): N 121.744 121.744 117.753 3.991 RESID 37 (R): C 176.158 176.158 175.304 0.854 RESID 37 (R): CA 55.261 55.261 57.612 -2.352 RESID 37 (R): CB 29.290 29.290 30.013 -0.723 RESID 37 (R): H 8.202 8.202 8.140 0.062 RESID 38 (T): N 115.798 115.798 109.982 5.816 RESID 38 (T): C 174.120 174.120 174.005 0.115 RESID 38 (T): CA 61.254 61.254 61.604 -0.350 RESID 38 (T): CB 68.686 68.686 70.115 -1.429 RESID 38 (T): H 8.165 8.165 8.108 0.057 RESID 39 (E): N 123.018 123.018 120.726 2.292 RESID 39 (E): C 175.359 175.359 175.042 0.317 RESID 39 (E): CA 55.341 55.341 56.962 -1.621 RESID 39 (E): CB 29.050 29.050 29.741 -0.691 RESID 39 (E): H 8.286 8.286 8.205 0.081 RESID 40 (A): N 126.206 126.206 124.230 1.976 RESID 40 (A): CA 49.587 49.587 51.409 -1.822 RESID 40 (A): CB 16.824 16.824 19.632 -2.808 RESID 40 (A): H 8.266 8.266 8.499 -0.233 RESID 42 (E): N 121.227 121.227 117.030 4.197 RESID 42 (E): C 176.857 176.857 175.760 1.097 RESID 42 (E): CA 56.322 56.322 56.244 0.078 RESID 42 (E): CB 29.233 29.233 30.795 -1.562 RESID 42 (E): H 8.449 8.449 8.416 0.033 RESID 43 (G): N 110.018 110.018 110.839 -0.821 RESID 43 (G): C 174.180 174.180 174.657 -0.477 RESID 43 (G): CA 44.496 44.496 45.184 -0.688 RESID 43 (G): H 8.404 8.404 8.433 -0.029 RESID 44 (T): N 113.043 113.043 115.786 -2.743 RESID 44 (T): C 174.599 174.599 175.150 -0.551 RESID 44 (T): CA 61.174 61.174 62.644 -1.470 RESID 44 (T): CB 68.766 68.766 69.429 -0.663 RESID 44 (T): H 7.960 7.960 7.809 0.151 RESID 45 (E): N 122.967 122.967 120.261 2.706 RESID 45 (E): C 177.119 177.119 175.532 1.587 RESID 45 (E): CA 56.915 56.915 56.541 0.374 RESID 45 (E): CB 28.571 28.571 29.025 -0.454 RESID 45 (E): H 8.520 8.520 8.243 0.277 RESID 46 (S): N 115.037 115.037 114.430 0.607 RESID 46 (S): C 176.105 176.105 175.485 0.620 RESID 46 (S): CA 58.240 58.240 58.577 -0.337 RESID 46 (S): CB 62.236 62.236 63.024 -0.788 RESID 46 (S): H 8.044 8.044 8.275 -0.231 RESID 47 (E): N 122.848 122.848 120.004 2.844 RESID 47 (E): C 177.319 177.319 176.791 0.528 RESID 47 (E): CA 56.882 56.882 56.173 0.709 RESID 47 (E): CB 27.155 27.155 27.703 -0.548 RESID 47 (E): H 8.455 8.455 8.538 -0.083 RESID 48 (M): N 119.852 119.852 120.397 -0.545 RESID 48 (M): C 176.280 176.280 176.506 -0.226 RESID 48 (M): CA 55.204 55.204 56.412 -1.208 RESID 48 (M): CB 28.993 28.993 32.446 -3.453 RESID 48 (M): H 8.112 8.112 7.815 0.297 RESID 49 (E): N 121.577 121.577 118.792 2.785 RESID 49 (E): C 175.978 175.978 175.095 0.883 RESID 49 (E): CA 55.843 55.843 56.989 -1.146 RESID 49 (E): CB 28.970 28.970 29.619 -0.648 RESID 49 (E): H 8.313 8.313 8.261 0.052 RESID 50 (T): N 117.663 117.663 118.410 -0.747 RESID 50 (T): CA 58.959 58.959 58.293 0.666 RESID 50 (T): CB 68.606 68.606 70.403 -1.797 RESID 50 (T): H 8.150 8.150 7.896 0.254 RESID 52 (S): N 115.578 115.578 113.946 1.632 RESID 52 (S): C 174.200 174.200 172.721 1.479 RESID 52 (S): CA 57.818 57.818 59.316 -1.498 RESID 52 (S): CB 62.613 62.613 63.010 -0.397 RESID 52 (S): H 8.273 8.273 7.854 0.419 RESID 53 (A): N 125.481 125.481 126.007 -0.526 RESID 53 (A): C 177.676 177.676 176.088 1.588 RESID 53 (A): CA 51.665 51.665 52.874 -1.209 RESID 53 (A): CB 17.783 17.783 19.440 -1.657 RESID 53 (A): H 8.198 8.198 8.289 -0.091 RESID 54 (I): N 118.586 118.586 120.078 -1.492 RESID 54 (I): C 174.277 174.277 176.265 -1.988 RESID 54 (I): CA 61.494 61.494 61.333 0.161 RESID 54 (I): CB 37.304 37.304 39.271 -1.967 RESID 54 (I): H 7.934 7.934 8.248 -0.314 RESID 55 (N): N 121.388 121.388 117.574 3.814 RESID 55 (N): C 175.159 175.159 173.781 1.378 RESID 55 (N): CA 52.646 52.646 53.491 -0.845 RESID 55 (N): CB 37.783 37.783 39.941 -2.158 RESID 55 (N): H 8.340 8.340 8.182 0.158 RESID 56 (G): N 108.575 108.575 109.521 -0.946 RESID 56 (G): C 173.083 173.083 173.370 -0.287 RESID 56 (G): CA 44.393 44.393 45.073 -0.680 RESID 56 (G): H 8.135 8.135 8.610 -0.475 RESID 57 (N): N 118.964 118.964 119.013 -0.049 RESID 57 (N): CA 58.115 58.115 51.593 6.522 RESID 57 (N): CB 37.828 37.828 40.367 -2.539 RESID 57 (N): H 8.023 8.023 8.290 -0.267 RESID 59 (S): N 114.720 114.720 115.640 -0.920 RESID 59 (S): C 174.182 174.182 174.393 -0.211 RESID 59 (S): CA 58.217 58.217 59.312 -1.095 RESID 59 (S): CB 62.133 62.133 62.692 -0.559 RESID 59 (S): H 8.196 8.196 8.329 -0.133 RESID 60 (W): N 121.715 121.715 117.043 4.672 RESID 60 (W): C 177.557 177.557 174.810 2.747 RESID 60 (W): CA 56.482 56.482 57.134 -0.652 RESID 60 (W): CB 28.274 28.274 28.096 0.178 RESID 60 (W): H 7.739 7.739 7.760 -0.021 RESID 61 (H): N 126.423 126.423 118.160 8.263 RESID 61 (H): C 177.557 177.557 175.358 2.199 RESID 61 (H): CA 56.379 56.379 56.358 0.021 RESID 61 (H): CB 30.032 30.032 32.237 -2.205 RESID 61 (H): H 7.861 7.861 7.666 0.195 RESID 62 (L): N 122.945 122.945 121.639 1.306 RESID 62 (L): C 176.717 176.717 175.441 1.276 RESID 62 (L): CA 53.982 53.982 55.546 -1.564 RESID 62 (L): CB 40.477 40.477 41.052 -0.575 RESID 62 (L): H 7.807 7.807 8.383 -0.576 RESID 63 (A): N 123.850 123.850 120.196 3.654 RESID 63 (A): C 179.954 179.954 176.019 3.935 RESID 63 (A): CA 51.448 51.448 53.045 -1.597 RESID 63 (A): CB 17.383 17.383 18.964 -1.581 RESID 63 (A): H 8.086 8.086 8.004 0.082 RESID 64 (D): N 118.641 118.641 117.403 1.238 RESID 64 (D): C 175.601 175.601 175.114 0.487 RESID 64 (D): CA 53.366 53.366 54.065 -0.698 RESID 64 (D): CB 39.941 39.941 40.282 -0.341 RESID 64 (D): H 8.100 8.100 8.515 -0.415 RESID 65 (S): N 116.272 116.272 116.061 0.211 RESID 65 (S): CA 55.443 55.443 55.888 -0.445 RESID 65 (S): CB 62.396 62.396 64.382 -1.986 RESID 65 (S): H 7.990 7.990 7.740 0.250 RESID 67 (A): N 123.345 123.345 122.483 0.862 RESID 67 (A): C 175.914 175.914 178.564 -2.650 RESID 67 (A): CA 51.528 51.528 52.608 -1.080 RESID 67 (A): CB 17.566 17.566 17.304 0.262 RESID 67 (A): H 8.169 8.169 7.779 0.390 RESID 68 (V): N 118.753 118.753 116.558 2.195 RESID 68 (V): CA 61.037 61.037 63.759 -2.722 RESID 68 (V): CB 31.310 31.310 31.663 -0.353 RESID 68 (V): H 7.909 7.909 8.508 -0.599 RESID 69 (N): N 121.462 121.462 117.209 4.253 RESID 69 (N): C 175.399 175.399 174.941 0.458 RESID 69 (N): CA 52.726 52.726 53.989 -1.263 RESID 69 (N): CB 37.783 37.783 38.966 -1.183 RESID 69 (N): H 8.369 8.369 7.883 0.486 RESID 70 (G): N 109.223 109.223 108.208 1.015 RESID 70 (G): C 177.057 177.057 172.544 4.513 RESID 70 (G): CA 44.553 44.553 46.109 -1.556 RESID 70 (G): H 8.248 8.248 8.588 -0.340 RESID 71 (A): N 123.297 123.297 124.884 -1.587 RESID 71 (A): C 175.459 175.459 175.940 -0.481 RESID 71 (A): CA 51.767 51.767 52.402 -0.635 RESID 71 (A): CB 17.543 17.543 19.714 -2.171 RESID 71 (A): H 8.065 8.065 8.123 -0.058 RESID 72 (T): N 112.143 112.143 114.221 -2.078 RESID 72 (T): C 174.999 174.999 174.552 0.447 RESID 72 (T): CA 61.094 61.094 61.514 -0.420 RESID 72 (T): CB 68.766 68.766 71.577 -2.811 RESID 72 (T): H 8.024 8.024 8.803 -0.779 RESID 73 (G): N 110.366 110.366 108.949 1.417 RESID 73 (G): C 177.297 177.297 175.417 1.880 RESID 73 (G): CA 44.473 44.473 44.843 -0.370 RESID 73 (G): H 8.227 8.227 8.554 -0.327 RESID 74 (H): N 117.513 117.513 121.677 -4.164 RESID 74 (H): C 177.414 177.414 177.477 -0.063 RESID 74 (H): CA 58.006 58.006 56.598 1.408 RESID 74 (H): CB 27.155 27.155 29.621 -2.466 RESID 74 (H): H 7.853 7.853 8.663 -0.810 RESID 75 (S): N 116.418 116.418 114.934 1.484 RESID 75 (S): C 175.832 175.832 175.923 -0.091 RESID 75 (S): CA 60.514 60.514 60.164 0.350 RESID 75 (S): CB 62.156 62.156 62.947 -0.791 RESID 75 (S): H 8.169 8.169 8.493 -0.324 RESID 76 (S): N 117.428 117.428 116.541 0.887 RESID 76 (S): C 176.360 176.360 174.975 1.385 RESID 76 (S): CA 60.398 60.398 60.100 0.298 RESID 76 (S): CB 61.676 61.676 63.649 -1.973 RESID 76 (S): H 8.253 8.253 7.770 0.483 RESID 77 (S): N 116.656 116.656 114.088 2.568 RESID 77 (S): C 174.420 174.420 173.536 0.884 RESID 77 (S): CA 58.160 58.160 58.962 -0.802 RESID 77 (S): CB 62.156 62.156 62.744 -0.588 RESID 77 (S): H 8.240 8.240 8.042 0.198 RESID 78 (L): N 123.323 123.323 117.806 5.517 RESID 78 (L): C 176.960 176.960 175.900 1.060 RESID 78 (L): CA 54.484 54.484 56.421 -1.937 RESID 78 (L): CB 40.877 40.877 42.090 -1.213 RESID 78 (L): H 8.125 8.125 7.925 0.200 RESID 79 (D): N 120.229 120.229 119.483 0.746 RESID 79 (D): C 175.698 175.698 174.529 1.169 RESID 79 (D): CA 53.685 53.685 54.688 -1.003 RESID 79 (D): CB 40.260 40.260 41.035 -0.775 RESID 79 (D): H 8.080 8.080 8.728 -0.648 RESID 80 (A): N 124.162 124.162 123.977 0.185 RESID 80 (A): C 174.240 174.240 176.249 -2.009 RESID 80 (A): CA 51.745 51.745 51.875 -0.130 RESID 80 (A): CB 17.783 17.783 20.419 -2.636 RESID 80 (A): H 8.021 8.021 7.840 0.181 RESID 81 (R): N 119.064 119.064 120.585 -1.521 RESID 81 (R): C 175.961 175.961 175.040 0.921 RESID 81 (R): CA 60.398 60.398 56.904 3.494 RESID 81 (R): CB 31.390 31.390 28.850 2.540 RESID 81 (R): H 7.988 7.988 8.399 -0.411 RESID 82 (E): N 121.381 121.381 121.210 0.171 RESID 82 (E): C 175.858 175.858 175.276 0.582 RESID 82 (E): CA 55.843 55.843 56.348 -0.505 RESID 82 (E): CB 28.993 28.993 30.139 -1.146 RESID 82 (E): H 8.269 8.269 8.631 -0.362 RESID 83 (V): N 122.576 122.576 115.540 7.036 RESID 83 (V): C 176.340 176.340 175.173 1.167 RESID 83 (V): CA 61.197 61.197 60.458 0.739 RESID 83 (V): CB 29.392 29.392 33.335 -3.943 RESID 83 (V): H 8.664 8.664 7.618 1.046 RESID 84 (I): N 125.510 125.510 121.772 3.738 RESID 84 (I): CA 57.738 57.738 61.087 -3.349 RESID 84 (I): CB 37.121 37.121 37.235 -0.114 RESID 84 (I): H 8.282 8.282 8.107 0.175 RESID 86 (M): N 121.740 121.740 118.276 3.464 RESID 86 (M): C 174.882 174.882 174.723 0.159 RESID 86 (M): CA 55.580 55.580 54.927 0.653 RESID 86 (M): CB 28.890 28.890 35.240 -6.350 RESID 86 (M): H 8.264 8.264 9.147 -0.883 RESID 87 (A): N 124.732 124.732 124.091 0.641 RESID 87 (A): C 175.941 175.941 175.531 0.410 RESID 87 (A): CA 49.850 49.850 52.665 -2.815 RESID 87 (A): CB 17.566 17.566 18.898 -1.332 RESID 87 (A): H 8.079 8.079 8.413 -0.334 RESID 88 (A): N 121.664 121.664 123.414 -1.750 RESID 88 (A): C 177.523 177.523 176.961 0.562 RESID 88 (A): CA 56.151 56.151 51.841 4.310 RESID 88 (A): CB 17.463 17.463 19.844 -2.381 RESID 88 (A): H 7.951 7.951 8.380 -0.429 RESID 89 (V): N 119.415 119.415 118.875 0.540 RESID 89 (V): C 176.857 176.857 175.385 1.472 RESID 89 (V): CA 61.836 61.836 63.808 -1.972 RESID 89 (V): CB 31.071 31.071 31.250 -0.179 RESID 89 (V): H 8.161 8.161 8.089 0.072 RESID 90 (K): N 121.221 121.221 118.480 2.741 RESID 90 (K): C 175.559 175.559 178.022 -2.463 RESID 90 (K): CA 56.083 56.083 58.087 -2.004 RESID 90 (K): CB 28.913 28.913 32.816 -3.903 RESID 90 (K): H 8.529 8.529 8.083 0.446 RESID 91 (Q): N 115.879 115.879 119.224 -3.345 RESID 91 (Q): C 176.950 176.950 177.899 -0.949 RESID 91 (Q): CA 57.921 57.921 57.997 -0.076 RESID 91 (Q): CB 27.235 27.235 28.752 -1.517 RESID 91 (Q): H 7.973 7.973 7.606 0.367 RESID 92 (A): N 119.538 119.538 122.501 -2.963 RESID 92 (A): C 179.537 179.537 178.996 0.541 RESID 92 (A): CA 54.245 54.245 55.275 -1.030 RESID 92 (A): CB 16.767 16.767 18.085 -1.318 RESID 92 (A): H 7.661 7.661 7.696 -0.035 RESID 93 (L): N 120.236 120.236 117.608 2.628 RESID 93 (L): C 179.075 179.075 179.152 -0.077 RESID 93 (L): CA 57.787 57.787 57.542 0.245 RESID 93 (L): CB 40.557 40.557 41.080 -0.523 RESID 93 (L): H 8.544 8.544 8.338 0.206 RESID 94 (R): N 118.361 118.361 120.422 -2.061 RESID 94 (R): C 178.396 178.396 178.408 -0.012 RESID 94 (R): CA 59.736 59.736 59.512 0.224 RESID 94 (R): CB 28.091 28.091 30.013 -1.922 RESID 94 (R): H 8.057 8.057 7.548 0.509 RESID 95 (E): N 115.851 115.851 118.792 -2.941 RESID 95 (E): C 179.794 179.794 178.780 1.014 RESID 95 (E): CA 58.217 58.217 59.184 -0.967 RESID 95 (E): CB 28.091 28.091 29.607 -1.516 RESID 95 (E): H 7.737 7.737 7.881 -0.144 RESID 96 (A): N 122.958 122.958 121.283 1.675 RESID 96 (A): C 181.313 181.313 179.390 1.923 RESID 96 (A): CA 54.302 54.302 54.527 -0.225 RESID 96 (A): CB 17.703 17.703 18.580 -0.877 RESID 96 (A): H 8.824 8.824 7.857 0.967 RESID 97 (G): N 108.363 108.363 106.734 1.629 RESID 97 (G): C 178.177 178.177 175.902 2.275 RESID 97 (G): CA 45.991 45.991 47.072 -1.081 RESID 97 (G): H 9.088 9.088 8.324 0.764 RESID 98 (D): N 122.197 122.197 122.829 -0.632 RESID 98 (D): C 178.715 178.715 178.077 0.638 RESID 98 (D): CA 57.019 57.019 57.529 -0.510 RESID 98 (D): CB 38.479 38.479 40.966 -2.487 RESID 98 (D): H 8.102 8.102 7.975 0.127 RESID 99 (E): N 120.103 120.103 119.428 0.675 RESID 99 (E): C 179.513 179.513 179.343 0.170 RESID 99 (E): CA 53.752 53.752 59.477 -5.725 RESID 99 (E): CB 28.491 28.491 29.447 -0.956 RESID 99 (E): H 8.115 8.115 7.547 0.568 RESID 100 (F): N 120.218 120.218 115.538 4.680 RESID 100 (F): C 178.618 178.618 177.977 0.641 RESID 100 (F): CA 57.460 57.460 58.156 -0.696 RESID 100 (F): CB 40.336 40.336 38.307 2.029 RESID 100 (F): H 8.535 8.535 7.354 1.181 RESID 101 (E): N 117.531 117.531 121.842 -4.311 RESID 101 (E): C 177.339 177.339 178.447 -1.108 RESID 101 (E): CA 57.601 57.601 59.362 -1.761 RESID 101 (E): CB 28.593 28.593 29.872 -1.279 RESID 101 (E): H 8.032 8.032 7.758 0.274 RESID 102 (L): N 116.641 116.641 118.884 -2.243 RESID 102 (L): CA 56.588 56.588 56.664 -0.076 RESID 102 (L): CB 40.773 40.773 41.923 -1.150 RESID 102 (L): H 7.369 7.369 7.946 -0.577 RESID 103 (R): N 115.854 115.854 119.283 -3.429 RESID 103 (R): C 177.605 177.605 178.178 -0.573 RESID 103 (R): CA 58.987 58.987 56.931 2.056 RESID 103 (R): CB 31.150 31.150 30.252 0.898 RESID 103 (R): H 7.472 7.472 7.989 -0.517 RESID 104 (Y): N 119.078 119.078 119.009 0.069 RESID 104 (Y): C 174.962 174.962 176.984 -2.022 RESID 104 (Y): CA 60.841 60.841 58.803 2.038 RESID 104 (Y): CB 36.628 36.628 37.203 -0.575 RESID 104 (Y): H 7.904 7.904 7.716 0.188 RESID 105 (R): N 119.378 119.378 119.511 -0.133 RESID 105 (R): C 178.395 178.395 178.515 -0.120 RESID 105 (R): CA 57.921 57.921 58.356 -0.435 RESID 105 (R): CB 27.794 27.794 29.527 -1.733 RESID 105 (R): H 7.195 7.195 7.716 -0.521 RESID 106 (R): N 118.875 118.875 119.734 -0.859 RESID 106 (R): C 177.257 177.257 177.138 0.119 RESID 106 (R): CA 56.915 56.915 56.083 0.832 RESID 106 (R): CB 27.554 27.554 29.948 -2.394 RESID 106 (R): H 8.452 8.452 8.122 0.330 RESID 107 (A): N 121.864 121.864 122.671 -0.807 RESID 107 (A): C 175.701 175.701 177.279 -1.578 RESID 107 (A): CA 54.644 54.644 54.273 0.371 RESID 107 (A): CB 17.063 17.063 18.495 -1.432 RESID 107 (A): H 7.839 7.839 7.859 -0.020 RESID 108 (F): N 121.984 121.984 116.670 5.314 RESID 108 (F): C 174.982 174.982 176.028 -1.046 RESID 108 (F): CA 57.042 57.042 57.986 -0.944 RESID 108 (F): CB 39.838 39.838 38.602 1.236 RESID 108 (F): H 8.392 8.392 8.177 0.215 RESID 109 (S): N 114.585 114.585 116.270 -1.685 RESID 109 (S): C 175.421 175.421 175.495 -0.074 RESID 109 (S): CA 55.044 55.044 58.912 -3.868 RESID 109 (S): CB 63.241 63.241 64.328 -1.087 RESID 109 (S): H 7.810 7.810 7.529 0.281 RESID 110 (D): N 119.725 119.725 120.964 -1.239 RESID 110 (D): C 178.196 178.196 177.944 0.252 RESID 110 (D): CA 55.980 55.980 55.915 0.065 RESID 110 (D): CB 37.840 37.840 40.730 -2.890 RESID 110 (D): H 8.380 8.380 8.763 -0.383 RESID 111 (L): N 120.827 120.827 120.497 0.330 RESID 111 (L): C 178.804 178.804 177.928 0.876 RESID 111 (L): CA 57.099 57.099 57.843 -0.744 RESID 111 (L): CB 40.797 40.797 42.026 -1.229 RESID 111 (L): H 7.783 7.783 7.810 -0.027 RESID 112 (T): N 109.101 109.101 111.152 -2.051 RESID 112 (T): C 177.157 177.157 176.552 0.605 RESID 112 (T): CA 64.690 64.690 66.455 -1.765 RESID 112 (T): CB 67.407 67.407 68.117 -0.710 RESID 112 (T): H 8.331 8.331 7.782 0.549 RESID 113 (S): N 115.811 115.811 116.102 -0.291 RESID 113 (S): C 175.319 175.319 175.793 -0.474 RESID 113 (S): CA 59.736 59.736 59.550 0.186 RESID 113 (S): CB 62.213 62.213 63.230 -1.017 RESID 113 (S): H 7.645 7.645 7.648 -0.003 RESID 114 (Q): N 118.421 118.421 120.519 -2.098 RESID 114 (Q): C 175.978 175.978 177.473 -1.495 RESID 114 (Q): CA 56.459 56.459 58.215 -1.756 RESID 114 (Q): CB 28.011 28.011 29.224 -1.213 RESID 114 (Q): H 7.614 7.614 7.860 -0.246 RESID 115 (L): N 118.236 118.236 114.259 3.977 RESID 115 (L): C 176.198 176.198 176.092 0.106 RESID 115 (L): CA 54.804 54.804 54.508 0.297 RESID 115 (L): CB 42.555 42.555 42.797 -0.242 RESID 115 (L): H 7.383 7.383 8.072 -0.689 RESID 116 (H): N 119.694 119.694 114.689 5.005 RESID 116 (H): C 174.122 174.122 175.362 -1.240 RESID 116 (H): CA 56.379 56.379 56.494 -0.115 RESID 116 (H): CB 28.251 28.251 26.892 1.359 RESID 116 (H): H 8.158 8.158 7.628 0.530 RESID 117 (I): N 122.347 122.347 115.913 6.434 RESID 117 (I): C 176.377 176.377 176.990 -0.613 RESID 117 (I): CA 60.717 60.717 63.664 -2.947 RESID 117 (I): CB 37.224 37.224 37.636 -0.412 RESID 117 (I): H 8.658 8.658 7.823 0.835 RESID 118 (T): N 115.798 115.798 113.933 1.865 RESID 118 (T): CA 57.921 57.921 65.312 -7.391 RESID 118 (T): CB 63.434 63.434 67.142 -3.708 RESID 118 (T): H 8.227 8.227 8.245 -0.018 RESID 120 (G): N 109.574 109.574 108.127 1.447 RESID 120 (G): C 180.495 180.495 174.323 6.172 RESID 120 (G): CA 44.393 44.393 44.397 -0.004 RESID 120 (G): H 8.429 8.429 8.407 0.022 RESID 121 (T): N 113.419 113.419 116.871 -3.452 RESID 121 (T): C 178.096 178.096 175.394 2.702 RESID 121 (T): CA 62.041 62.041 64.659 -2.618 RESID 121 (T): CB 63.994 63.994 68.947 -4.953 RESID 121 (T): H 7.774 7.774 7.804 -0.030 RESID 122 (A): N 121.876 121.876 122.663 -0.787 RESID 122 (A): C 177.397 177.397 178.638 -1.241 RESID 122 (A): CA 52.624 52.624 53.055 -0.431 RESID 122 (A): CB 18.525 18.525 19.302 -0.777 RESID 122 (A): H 7.944 7.944 7.664 0.280 RESID 123 (Y): N 120.931 120.931 117.917 3.014 RESID 123 (Y): C 176.060 176.060 177.199 -1.139 RESID 123 (Y): CA 60.055 60.055 60.170 -0.115 RESID 123 (Y): CB 36.482 36.482 36.929 -0.447 RESID 123 (Y): H 8.748 8.748 8.802 -0.054 RESID 124 (Q): N 115.002 115.002 119.305 -4.303 RESID 124 (Q): C 178.098 178.098 178.047 0.051 RESID 124 (Q): CA 58.640 58.640 59.058 -0.418 RESID 124 (Q): CB 26.516 26.516 27.750 -1.234 RESID 124 (Q): H 8.454 8.454 7.824 0.630 RESID 125 (S): N 114.135 114.135 115.465 -1.330 RESID 125 (S): C 179.557 179.557 176.111 3.446 RESID 125 (S): CA 61.357 61.357 60.606 0.751 RESID 125 (S): CB 61.357 61.357 63.149 -1.792 RESID 125 (S): H 7.283 7.283 7.754 -0.471 RESID 126 (F): N 113.327 113.327 122.627 -9.300 RESID 126 (F): C 174.879 174.879 176.780 -1.901 RESID 126 (F): CA 61.117 61.117 60.163 0.954 RESID 126 (F): CB 37.703 37.703 38.778 -1.075 RESID 126 (F): H 6.606 6.606 7.519 -0.913 RESID 127 (E): N 119.398 119.398 118.610 0.788 RESID 127 (E): C 176.857 176.857 178.529 -1.672 RESID 127 (E): CA 58.058 58.058 59.072 -1.014 RESID 127 (E): CB 28.890 28.890 29.049 -0.159 RESID 127 (E): H 8.546 8.546 8.411 0.135 RESID 128 (Q): N 114.754 114.754 119.308 -4.554 RESID 128 (Q): C 178.356 178.356 178.147 0.209 RESID 128 (Q): CA 58.080 58.080 58.415 -0.335 RESID 128 (Q): CB 26.995 26.995 28.548 -1.553 RESID 128 (Q): H 7.525 7.525 7.399 0.126 RESID 129 (V): N 118.194 118.194 120.549 -2.355 RESID 129 (V): C 177.756 177.756 177.405 0.351 RESID 129 (V): CA 65.090 65.090 65.893 -0.803 RESID 129 (V): CB 30.249 30.249 31.796 -1.547 RESID 129 (V): H 7.036 7.036 7.477 -0.441 RESID 130 (V): N 119.459 119.459 119.333 0.126 RESID 130 (V): C 177.714 177.714 176.739 0.975 RESID 130 (V): CA 65.409 65.409 65.545 -0.136 RESID 130 (V): CB 29.472 29.472 30.952 -1.480 RESID 130 (V): H 7.831 7.831 8.134 -0.303 RESID 131 (N): N 117.212 117.212 118.435 -1.223 RESID 131 (N): C 178.775 178.775 177.379 1.396 RESID 131 (N): CA 54.644 54.644 56.214 -1.570 RESID 131 (N): CB 36.265 36.265 38.318 -2.053 RESID 131 (N): H 8.374 8.374 7.929 0.445 RESID 132 (E): N 118.393 118.393 119.697 -1.304 RESID 132 (E): C 179.097 179.097 178.477 0.620 RESID 132 (E): CA 57.978 57.978 58.955 -0.977 RESID 132 (E): CB 27.372 27.372 29.613 -2.241 RESID 132 (E): H 7.226 7.226 7.618 -0.392 RESID 133 (L): N 120.835 120.835 119.862 0.973 RESID 133 (L): C 178.016 178.016 177.271 0.745 RESID 133 (L): CA 56.802 56.802 57.108 -0.306 RESID 133 (L): CB 39.781 39.781 42.082 -2.301 RESID 133 (L): H 7.467 7.467 7.366 0.101 RESID 134 (F): N 112.847 112.847 117.303 -4.456 RESID 134 (F): C 176.258 176.258 177.697 -1.439 RESID 134 (F): CA 56.539 56.539 56.259 0.280 RESID 134 (F): CB 37.863 37.863 39.358 -1.495 RESID 134 (F): H 6.926 6.926 8.188 -1.262 RESID 135 (R): N 123.664 123.664 120.786 2.878 RESID 135 (R): C 176.957 176.957 176.031 0.926 RESID 135 (R): CA 58.937 58.937 58.745 0.192 RESID 135 (R): CB 28.011 28.011 30.159 -2.148 RESID 135 (R): H 7.144 7.144 7.678 -0.534 RESID 136 (D): N 116.448 116.448 115.585 0.863 RESID 136 (D): C 175.339 175.339 175.815 -0.476 RESID 136 (D): CA 53.343 53.343 53.621 -0.278 RESID 136 (D): CB 39.598 39.598 42.708 -3.110 RESID 136 (D): H 8.607 8.607 7.812 0.795 RESID 137 (G): N 108.506 108.506 109.378 -0.872 RESID 137 (G): C 172.324 172.324 173.545 -1.221 RESID 137 (G): CA 42.795 42.795 45.971 -3.176 RESID 137 (G): H 7.468 7.468 7.942 -0.474 RESID 138 (V): N 120.519 120.519 122.804 -2.285 RESID 138 (V): C 174.160 174.160 173.948 0.212 RESID 138 (V): CA 61.893 61.893 61.270 0.623 RESID 138 (V): CB 30.808 30.808 30.973 -0.165 RESID 138 (V): H 8.181 8.181 7.554 0.627 RESID 139 (N): N 115.573 115.573 123.989 -8.416 RESID 139 (N): C 174.959 174.959 175.942 -0.983 RESID 139 (N): CA 51.025 51.025 51.845 -0.820 RESID 139 (N): CB 38.639 38.639 38.645 -0.006 RESID 139 (N): H 6.261 6.261 8.138 -1.877 RESID 140 (W): N 118.231 118.231 126.012 -7.781 RESID 140 (W): C 177.976 177.976 178.021 -0.045 RESID 140 (W): CA 60.135 60.135 59.207 0.928 RESID 140 (W): CB 29.609 29.609 28.617 0.992 RESID 140 (W): H 8.413 8.413 8.228 0.185 RESID 141 (G): N 106.238 106.238 107.291 -1.053 RESID 141 (G): C 177.297 177.297 175.874 1.423 RESID 141 (G): CA 46.471 46.471 46.246 0.225 RESID 141 (G): H 8.494 8.494 8.319 0.175 RESID 142 (R): N 121.156 121.156 123.113 -1.957 RESID 142 (R): C 177.457 177.457 178.114 -0.657 RESID 142 (R): CA 57.498 57.498 57.691 -0.193 RESID 142 (R): CB 29.609 29.609 30.014 -0.405 RESID 142 (R): H 8.104 8.104 7.429 0.675 RESID 143 (I): N 120.888 120.888 120.048 0.840 RESID 143 (I): C 177.756 177.756 176.761 0.995 RESID 143 (I): CA 65.889 65.889 64.956 0.933 RESID 143 (I): CB 35.603 35.603 37.913 -2.310 RESID 143 (I): H 7.696 7.696 8.596 -0.900 RESID 144 (V): N 120.958 120.958 118.464 2.494 RESID 144 (V): C 177.557 177.557 177.898 -0.341 RESID 144 (V): CA 67.088 67.088 65.400 1.688 RESID 144 (V): CB 30.089 30.089 30.972 -0.883 RESID 144 (V): H 8.229 8.229 7.351 0.878 RESID 145 (A): N 121.229 121.229 123.012 -1.783 RESID 145 (A): C 177.999 177.999 179.665 -1.666 RESID 145 (A): CA 54.062 54.062 55.054 -0.992 RESID 145 (A): CB 16.983 16.983 18.543 -1.560 RESID 145 (A): H 7.579 7.579 7.678 -0.099 RESID 146 (F): N 119.338 119.338 120.614 -1.276 RESID 146 (F): C 179.432 179.432 176.824 2.608 RESID 146 (F): CA 61.169 61.169 61.806 -0.637 RESID 146 (F): CB 37.863 37.863 39.245 -1.381 RESID 146 (F): H 7.985 7.985 8.847 -0.862 RESID 147 (F): N 119.900 119.900 116.826 3.074 RESID 147 (F): C 177.399 177.399 177.949 -0.550 RESID 147 (F): CA 59.119 59.119 60.173 -1.054 RESID 147 (F): CB 39.438 39.438 38.376 1.062 RESID 147 (F): H 7.824 7.824 8.456 -0.632 RESID 148 (S): N 114.725 114.725 115.679 -0.954 RESID 148 (S): C 177.357 177.357 176.605 0.752 RESID 148 (S): CA 63.115 63.115 61.177 1.938 RESID 148 (S): CB 61.893 61.893 61.570 0.323 RESID 148 (S): H 8.423 8.423 7.996 0.427 RESID 149 (F): N 124.361 124.361 122.842 1.519 RESID 149 (F): C 176.338 176.338 176.994 -0.656 RESID 149 (F): CA 59.336 59.336 60.259 -0.923 RESID 149 (F): CB 37.281 37.281 39.188 -1.907 RESID 149 (F): H 9.097 9.097 7.542 1.555 RESID 150 (G): N 105.935 105.935 104.080 1.855 RESID 150 (G): C 176.398 176.398 174.360 2.038 RESID 150 (G): CA 47.030 47.030 44.725 2.305 RESID 150 (G): H 7.937 7.937 7.953 -0.016 RESID 151 (G): N 107.449 107.449 107.876 -0.427 RESID 151 (G): C 174.300 174.300 175.606 -1.306 RESID 151 (G): CA 46.950 46.950 45.456 1.494 RESID 151 (G): H 8.803 8.803 7.871 0.932 RESID 152 (A): N 124.384 124.384 125.593 -1.209 RESID 152 (A): C 177.636 177.636 178.854 -1.218 RESID 152 (A): CA 54.142 54.142 54.473 -0.331 RESID 152 (A): CB 17.063 17.063 18.571 -1.508 RESID 152 (A): H 8.232 8.232 7.851 0.381 RESID 153 (L): N 118.871 118.871 118.410 0.461 RESID 153 (L): C 179.937 179.937 177.908 2.029 RESID 153 (L): CA 56.588 56.588 57.864 -1.276 RESID 153 (L): CB 40.660 40.660 41.489 -0.829 RESID 153 (L): H 8.159 8.159 7.568 0.591 RESID 154 (C): N 118.554 118.554 116.673 1.881 RESID 154 (C): C 177.332 177.332 176.509 0.823 RESID 154 (C): CA 60.296 60.296 61.651 -1.355 RESID 154 (C): CB 25.237 25.237 26.667 -1.430 RESID 154 (C): H 8.049 8.049 7.873 0.176 RESID 155 (V): N 118.474 118.474 120.080 -1.606 RESID 155 (V): C 175.723 175.723 178.191 -2.468 RESID 155 (V): CA 66.129 66.129 66.395 -0.266 RESID 155 (V): CB 30.728 30.728 31.033 -0.305 RESID 155 (V): H 8.016 8.016 7.560 0.456 RESID 156 (E): N 119.114 119.114 120.532 -1.418 RESID 156 (E): C 178.036 178.036 178.747 -0.711 RESID 156 (E): CA 61.278 61.278 59.162 2.116 RESID 156 (E): CB 27.452 27.452 29.372 -1.920 RESID 156 (E): H 8.025 8.025 7.511 0.514 RESID 157 (S): N 113.391 113.391 115.825 -2.434 RESID 157 (S): C 175.299 175.299 177.198 -1.899 RESID 157 (S): CA 62.373 62.373 62.197 0.176 RESID 157 (S): CB 60.854 60.854 62.953 -2.099 RESID 157 (S): H 7.629 7.629 8.103 -0.474 RESID 158 (V): N 120.493 120.493 116.417 4.076 RESID 158 (V): C 173.977 173.977 177.618 -3.641 RESID 158 (V): CA 65.729 65.729 65.859 -0.130 RESID 158 (V): CB 29.609 29.609 30.715 -1.106 RESID 158 (V): H 7.374 7.374 7.615 -0.241 RESID 159 (D): N 123.215 123.215 119.436 3.779 RESID 159 (D): C 177.696 177.696 176.927 0.769 RESID 159 (D): CA 56.619 56.619 56.356 0.263 RESID 159 (D): CB 39.918 39.918 41.117 -1.198 RESID 159 (D): H 8.309 8.309 7.807 0.502 RESID 160 (K): N 115.648 115.648 117.902 -2.254 RESID 160 (K): C 174.839 174.839 175.561 -0.722 RESID 160 (K): CA 55.101 55.101 55.343 -0.242 RESID 160 (K): CB 30.488 30.488 32.889 -2.401 RESID 160 (K): H 7.541 7.541 7.554 -0.013 RESID 161 (E): N 113.911 113.911 118.151 -4.240 RESID 161 (E): C 175.781 175.781 175.034 0.747 RESID 161 (E): CA 56.779 56.779 57.448 -0.669 RESID 161 (E): CB 25.054 25.054 28.396 -3.342 RESID 161 (E): H 7.842 7.842 7.648 0.194 RESID 162 (M): N 118.882 118.882 119.314 -0.432 RESID 162 (M): C 176.597 176.597 176.665 -0.068 RESID 162 (M): CA 52.646 52.646 54.812 -2.166 RESID 162 (M): CB 30.488 30.488 33.169 -2.681 RESID 162 (M): H 8.420 8.420 8.114 0.306 RESID 163 (Q): N 119.366 119.366 120.316 -0.950 RESID 163 (Q): C 177.397 177.397 176.733 0.664 RESID 163 (Q): CA 59.176 59.176 59.110 0.066 RESID 163 (Q): CB 26.093 26.093 27.253 -1.160 RESID 163 (Q): H 8.615 8.615 8.501 0.114 RESID 164 (V): N 116.957 116.957 119.179 -2.222 RESID 164 (V): C 175.459 175.459 176.647 -1.188 RESID 164 (V): CA 62.852 62.852 64.494 -1.642 RESID 164 (V): CB 30.089 30.089 31.068 -0.979 RESID 164 (V): H 7.938 7.938 7.668 0.270 RESID 165 (L): N 117.124 117.124 119.582 -2.458 RESID 165 (L): C 177.714 177.714 178.973 -1.259 RESID 165 (L): CA 55.683 55.683 57.307 -1.624 RESID 165 (L): CB 39.678 39.678 40.674 -0.996 RESID 165 (L): H 7.741 7.741 8.223 -0.482 RESID 166 (V): N 119.434 119.434 119.727 -0.293 RESID 166 (V): C 176.817 176.817 178.726 -1.909 RESID 166 (V): CA 66.848 66.848 66.390 0.458 RESID 166 (V): CB 29.370 29.370 30.660 -1.290 RESID 166 (V): H 7.342 7.342 8.077 -0.735 RESID 167 (S): N 110.775 110.775 115.521 -4.746 RESID 167 (S): C 176.737 176.737 176.795 -0.058 RESID 167 (S): CA 60.215 60.215 61.566 -1.351 RESID 167 (S): CB 61.654 61.654 62.896 -1.242 RESID 167 (S): H 8.099 8.099 7.962 0.137 RESID 168 (R): N 122.916 122.916 122.257 0.659 RESID 168 (R): C 175.439 175.439 178.813 -3.374 RESID 168 (R): CA 60.615 60.615 58.754 1.861 RESID 168 (R): CB 28.011 28.011 29.899 -1.888 RESID 168 (R): H 6.596 6.596 7.917 -1.321 RESID 169 (I): N 118.335 118.335 120.418 -2.083 RESID 169 (I): C 177.779 177.779 177.790 -0.011 RESID 169 (I): CA 64.131 64.131 65.616 -1.485 RESID 169 (I): CB 36.961 36.961 37.833 -0.872 RESID 169 (I): H 7.928 7.928 8.575 -0.647 RESID 170 (A): N 119.271 119.271 121.801 -2.530 RESID 170 (A): C 179.195 179.195 179.348 -0.153 RESID 170 (A): CA 53.902 53.902 55.333 -1.431 RESID 170 (A): CB 16.824 16.824 18.020 -1.196 RESID 170 (A): H 7.672 7.672 8.354 -0.682 RESID 171 (A): N 120.393 120.393 121.388 -0.995 RESID 171 (A): C 180.833 180.833 179.309 1.524 RESID 171 (A): CA 54.142 54.142 54.536 -0.394 RESID 171 (A): CB 16.504 16.504 18.184 -1.681 RESID 171 (A): H 7.258 7.258 7.958 -0.700 RESID 172 (W): N 121.501 121.501 119.063 2.438 RESID 172 (W): C 179.350 179.350 178.313 1.037 RESID 172 (W): CA 57.019 57.019 59.291 -2.272 RESID 172 (W): CB 27.292 27.292 29.258 -1.966 RESID 172 (W): H 8.936 8.936 8.363 0.573 RESID 173 (M): N 117.211 117.211 119.314 -2.103 RESID 173 (M): C 176.158 176.158 178.149 -1.991 RESID 173 (M): CA 60.238 60.238 60.160 0.078 RESID 173 (M): CB 28.833 28.833 32.577 -3.744 RESID 173 (M): H 8.885 8.885 8.856 0.029 RESID 174 (A): N 120.901 120.901 120.285 0.616 RESID 174 (A): C 178.875 178.875 179.695 -0.820 RESID 174 (A): CA 54.861 54.861 55.281 -0.420 RESID 174 (A): CB 16.687 16.687 17.938 -1.251 RESID 174 (A): H 8.206 8.206 7.914 0.292 RESID 175 (T): N 116.591 116.591 117.091 -0.500 RESID 175 (T): C 174.782 174.782 176.489 -1.707 RESID 175 (T): CA 66.209 66.209 67.248 -1.038 RESID 175 (T): CB 68.046 68.046 68.921 -0.875 RESID 175 (T): H 8.530 8.530 7.446 1.084 RESID 176 (Y): N 123.375 123.375 122.559 0.816 RESID 176 (Y): C 179.255 179.255 177.624 1.631 RESID 176 (Y): CA 62.373 62.373 61.986 0.387 RESID 176 (Y): CB 37.863 37.863 38.942 -1.079 RESID 176 (Y): H 8.822 8.822 8.038 0.784 RESID 177 (L): N 119.511 119.511 119.592 -0.081 RESID 177 (L): C 177.979 177.979 178.427 -0.448 RESID 177 (L): CA 58.457 58.457 59.074 -0.617 RESID 177 (L): CB 41.276 41.276 42.281 -1.005 RESID 177 (L): H 8.759 8.759 9.040 -0.281 RESID 178 (N): N 117.233 117.233 115.530 1.703 RESID 178 (N): C 176.021 176.021 177.685 -1.664 RESID 178 (N): CA 55.843 55.843 55.647 0.196 RESID 178 (N): CB 38.103 38.103 38.533 -0.430 RESID 178 (N): H 8.333 8.333 7.877 0.456 RESID 179 (D): N 115.264 115.264 119.290 -4.026 RESID 179 (D): C 177.557 177.557 176.930 0.627 RESID 179 (D): CA 55.900 55.900 56.767 -0.867 RESID 179 (D): CB 39.279 39.279 41.059 -1.780 RESID 179 (D): H 8.451 8.451 8.116 0.335 RESID 180 (H): N 111.728 111.728 112.776 -1.048 RESID 180 (H): C 175.479 175.479 174.970 0.509 RESID 180 (H): CA 55.421 55.421 55.594 -0.173 RESID 180 (H): CB 29.609 29.609 32.320 -2.711 RESID 180 (H): H 8.073 8.073 7.520 0.553 RESID 181 (L): N 116.833 116.833 121.483 -4.650 RESID 181 (L): C 176.160 176.160 178.087 -1.927 RESID 181 (L): CA 55.021 55.021 56.473 -1.452 RESID 181 (L): CB 41.756 41.756 42.040 -0.284 RESID 181 (L): H 7.183 7.183 7.903 -0.720 RESID 182 (E): N 121.364 121.364 121.208 0.156 RESID 182 (E): CA 61.014 61.014 61.587 -0.573 RESID 182 (E): CB 25.956 25.956 27.713 -1.757 RESID 182 (E): H 8.596 8.596 8.471 0.125 RESID 184 (W): N 117.804 117.804 120.026 -2.222 RESID 184 (W): C 179.217 179.217 178.845 0.372 RESID 184 (W): CA 65.672 65.672 59.511 6.160 RESID 184 (W): CB 29.073 29.073 30.126 -1.053 RESID 184 (W): H 7.070 7.070 7.402 -0.332 RESID 185 (I): N 121.825 121.825 119.221 2.604 RESID 185 (I): C 178.655 178.655 178.333 0.322 RESID 185 (I): CA 65.272 65.272 65.831 -0.559 RESID 185 (I): CB 35.945 35.945 37.901 -1.956 RESID 185 (I): H 8.396 8.396 8.766 -0.370 RESID 186 (Q): N 116.489 116.489 119.377 -2.888 RESID 186 (Q): C 179.035 179.035 177.477 1.558 RESID 186 (Q): CA 57.818 57.818 58.731 -0.913 RESID 186 (Q): CB 26.813 26.813 28.572 -1.759 RESID 186 (Q): H 8.374 8.374 7.885 0.489 RESID 187 (E): N 118.764 118.764 119.209 -0.445 RESID 187 (E): C 176.458 176.458 177.956 -1.498 RESID 187 (E): CA 57.019 57.019 58.083 -1.064 RESID 187 (E): CB 28.411 28.411 30.214 -1.803 RESID 187 (E): H 7.515 7.515 7.746 -0.231 RESID 188 (N): N 116.561 116.561 117.294 -0.733 RESID 188 (N): C 173.620 173.620 175.768 -2.148 RESID 188 (N): CA 52.863 52.863 52.983 -0.120 RESID 188 (N): CB 36.721 36.721 38.967 -2.246 RESID 188 (N): H 7.092 7.092 8.546 -1.454 RESID 189 (G): N 104.897 104.897 106.809 -1.912 RESID 189 (G): C 175.658 175.658 175.825 -0.167 RESID 189 (G): CA 44.792 44.792 45.781 -0.989 RESID 189 (G): H 7.339 7.339 7.756 -0.417 RESID 190 (G): N 108.292 108.292 108.426 -0.134 RESID 190 (G): C 173.021 173.021 175.122 -2.101 RESID 190 (G): CA 43.354 43.354 46.811 -3.457 RESID 190 (G): H 8.462 8.462 8.779 -0.317 RESID 191 (W): N 118.031 118.031 121.090 -3.059 RESID 191 (W): C 178.136 178.136 178.339 -0.203 RESID 191 (W): CA 59.416 59.416 59.734 -0.318 RESID 191 (W): CB 28.650 28.650 29.404 -0.754 RESID 191 (W): H 8.673 8.673 7.699 0.974 RESID 192 (D): N 117.298 117.298 118.593 -1.295 RESID 192 (D): C 179.058 179.058 178.582 0.476 RESID 192 (D): CA 56.859 56.859 57.623 -0.764 RESID 192 (D): CB 39.279 39.279 40.140 -0.861 RESID 192 (D): H 8.846 8.846 8.553 0.293 RESID 193 (T): N 116.061 116.061 116.629 -0.568 RESID 193 (T): C 174.979 174.979 175.561 -0.582 RESID 193 (T): CA 65.649 65.649 65.656 -0.007 RESID 193 (T): CB 67.327 67.327 68.432 -1.105 RESID 193 (T): H 7.431 7.431 8.485 -1.054 RESID 194 (F): N 121.789 121.789 123.009 -1.220 RESID 194 (F): C 176.418 176.418 176.451 -0.033 RESID 194 (F): CA 61.014 61.014 60.493 0.521 RESID 194 (F): CB 36.881 36.881 38.651 -1.770 RESID 194 (F): H 6.527 6.527 8.467 -1.940 RESID 195 (V): N 116.988 116.988 116.622 0.366 RESID 195 (V): C 178.078 178.078 177.822 0.256 RESID 195 (V): CA 65.752 65.752 65.805 -0.053 RESID 195 (V): CB 30.488 30.488 30.948 -0.460 RESID 195 (V): H 7.747 7.747 7.895 -0.148 RESID 196 (E): N 120.171 120.171 121.525 -1.354 RESID 196 (E): C 177.976 177.976 178.311 -0.335 RESID 196 (E): CA 58.320 58.320 58.778 -0.458 RESID 196 (E): CB 28.673 28.673 29.290 -0.617 RESID 196 (E): H 7.497 7.497 7.744 -0.247 RESID 197 (L): N 117.210 117.210 116.637 0.573 RESID 197 (L): C 178.376 178.376 178.516 -0.140 RESID 197 (L): CA 55.900 55.900 57.476 -1.576 RESID 197 (L): CB 42.395 42.395 41.653 0.742 RESID 197 (L): H 7.626 7.626 7.974 -0.348 RESID 198 (Y): N 115.681 115.681 120.095 -4.414 RESID 198 (Y): C 176.577 176.577 177.587 -1.010 RESID 198 (Y): CA 58.377 58.377 59.942 -1.565 RESID 198 (Y): CB 37.521 37.521 39.451 -1.930 RESID 198 (Y): H 8.081 8.081 8.074 0.007 RESID 199 (G): N 108.201 108.201 107.403 0.798 RESID 199 (G): C 173.640 173.640 175.328 -1.688 RESID 199 (G): CA 44.553 44.553 46.542 -1.989 RESID 199 (G): H 8.032 8.032 8.026 0.006 RESID 200 (N): N 118.385 118.385 116.615 1.770 RESID 200 (N): C 175.081 175.081 175.336 -0.255 RESID 200 (N): CA 52.784 52.784 53.227 -0.443 RESID 200 (N): CB 37.441 37.441 38.549 -1.108 RESID 200 (N): H 8.300 8.300 7.611 0.689 RESID 201 (N): N 118.772 118.772 116.368 2.404 RESID 201 (N): C 175.239 175.239 174.566 0.673 RESID 201 (N): CA 55.660 55.660 53.523 2.137 RESID 201 (N): CB 37.441 37.441 39.613 -2.172 RESID 201 (N): H 8.351 8.351 7.905 0.446 RESID 202 (A): N 123.312 123.312 120.874 2.438 RESID 202 (A): C 178.056 178.056 176.093 1.963 RESID 202 (A): CA 52.384 52.384 53.021 -0.637 RESID 202 (A): CB 17.543 17.543 19.559 -2.016 RESID 202 (A): H 8.096 8.096 7.782 0.314 RESID 203 (A): N 121.596 121.596 121.594 0.002 RESID 203 (A): C 178.056 178.056 176.248 1.808 RESID 203 (A): CA 52.224 52.224 52.129 0.095 RESID 203 (A): CB 17.303 17.303 19.566 -2.263 RESID 203 (A): H 8.048 8.048 8.065 -0.017 RESID 204 (A): N 122.138 122.138 122.329 -0.191 RESID 204 (A): C 178.516 178.516 176.339 2.177 RESID 204 (A): CA 52.384 52.384 52.812 -0.428 RESID 204 (A): CB 17.303 17.303 17.925 -0.622 RESID 204 (A): H 7.948 7.948 7.949 -0.001 RESID 205 (E): N 118.578 118.578 117.193 1.385 RESID 205 (E): C 177.137 177.137 175.539 1.598 RESID 205 (E): CA 56.699 56.699 55.928 0.771 RESID 205 (E): CB 28.411 28.411 29.949 -1.538 RESID 205 (E): H 8.204 8.204 8.192 0.012 RESID 206 (S): N 115.312 115.312 116.633 -1.321 RESID 206 (S): C 174.719 174.719 175.373 -0.654 RESID 206 (S): CA 58.377 58.377 58.777 -0.400 RESID 206 (S): CB 62.373 62.373 63.796 -1.423 RESID 206 (S): H 8.045 8.045 8.306 -0.261 RESID 207 (R): N 121.799 121.799 118.798 3.001 RESID 207 (R): C 175.978 175.978 175.077 0.901 RESID 207 (R): CA 55.740 55.740 56.309 -0.569 RESID 207 (R): CB 28.571 28.571 31.207 -2.636 RESID 207 (R): H 7.999 7.999 7.870 0.129 RESID 208 (K): N 121.165 121.165 120.302 0.863 RESID 208 (K): C 177.157 177.157 175.667 1.490 RESID 208 (K): CA 56.220 56.220 57.260 -1.040 RESID 208 (K): CB 31.128 31.128 31.562 -0.434 RESID 208 (K): H 8.164 8.164 8.460 -0.296 RESID 209 (G): N 109.505 109.505 106.274 3.231 RESID 209 (G): C 173.900 173.900 173.550 0.350 RESID 209 (G): CA 44.553 44.553 45.974 -1.421 RESID 209 (G): H 8.342 8.342 8.064 0.278 RESID 210 (Q): N 119.207 119.207 117.955 1.252 RESID 210 (Q): C 176.877 176.877 174.732 2.145 RESID 210 (Q): CA 55.101 55.101 56.765 -1.664 RESID 210 (Q): CB 28.011 28.011 29.310 -1.299 RESID 210 (Q): H 8.060 8.060 8.312 -0.252 RESID 211 (E): N 121.150 121.150 119.067 2.083 RESID 211 (E): C 175.741 175.741 175.702 0.039 RESID 211 (E): CA 56.300 56.300 56.414 -0.114 RESID 211 (E): CB 28.913 28.913 30.245 -1.332 RESID 211 (E): H 8.517 8.517 8.220 0.297 N HA C CA CB H RESID 4 (M): 0.857 ----- 1.321 -1.537 -3.213 -0.833 RESID 5 (S): 2.467 ----- 0.385 0.143 -0.807 0.111 RESID 6 (Q): 5.352 ----- 1.371 -0.798 1.900 -0.323 RESID 7 (S): 2.524 ----- -0.326 -4.629 -1.237 -0.166 RESID 8 (N): -1.271 ----- 0.194 -2.150 -1.031 -0.345 RESID 9 (R): -0.510 ----- -1.002 -0.710 1.124 -0.001 RESID 10 (E): -1.811 ----- 0.876 -3.450 -1.052 0.177 RESID 11 (L): -0.436 ----- -0.414 -1.172 -1.439 0.320 RESID 12 (V): -1.657 ----- -0.835 1.110 -1.272 -0.197 RESID 13 (V): -0.234 ----- 0.770 -0.025 -2.084 0.852 RESID 14 (D): -0.891 ----- -1.155 0.315 1.095 0.132 RESID 15 (F): -0.713 ----- 0.843 1.072 -1.046 0.329 RESID 16 (L): -4.687 ----- -3.291 -1.093 -1.711 0.520 RESID 17 (S): 0.249 ----- 0.564 0.155 -2.102 0.280 RESID 18 (Y): 0.979 ----- 0.674 -1.586 -2.248 0.276 RESID 19 (K): 1.059 ----- 1.015 -3.520 -3.398 0.393 RESID 20 (L): -0.964 ----- 1.042 -0.347 -2.433 0.948 RESID 21 (S): 2.231 ----- 1.659 -0.828 -0.969 0.527 RESID 22 (Q): 2.821 ----- -0.365 -0.714 -1.634 0.207 RESID 23 (K): 1.938 ----- -1.974 -3.523 -3.085 -1.067 RESID 24 (G): -5.638 ----- -0.594 0.430 ----- -0.276 RESID 25 (Y): 1.161 ----- 0.007 0.729 1.289 0.954 RESID 26 (S): -0.831 ----- -0.736 -1.368 -0.645 0.331 RESID 27 (W): 3.098 ----- -4.637 -0.936 -0.671 0.488 RESID 28 (S): 1.795 ----- -3.283 6.813 -1.010 -0.524 RESID 29 (Q): -0.549 ----- 1.306 -2.733 0.368 -0.744 RESID 30 (F): 2.681 ----- 1.398 -2.252 -2.078 -0.455 RESID 31 (S): -0.579 ----- 0.902 -2.130 -1.107 -0.306 RESID 32 (D): 4.541 ----- 0.381 -0.431 -0.363 -0.193 RESID 33 (V): 0.310 ----- 0.425 -2.264 -0.471 -0.928 RESID 34 (E): 3.638 ----- -1.222 -2.536 -0.989 0.352 RESID 35 (E): 1.978 ----- -0.151 -0.222 0.102 -0.442 RESID 36 (N): 1.495 ----- -0.137 -0.859 -2.135 0.563 RESID 37 (R): 3.991 ----- 0.854 -2.352 -0.723 0.062 RESID 38 (T): 5.816 ----- 0.115 -0.350 -1.429 0.057 RESID 39 (E): 2.292 ----- 0.317 -1.621 -0.691 0.081 RESID 40 (A): 1.976 ----- ----- -1.822 -2.808 -0.233 RESID 42 (E): 4.197 ----- 1.097 0.078 -1.562 0.033 RESID 43 (G): -0.821 ----- -0.477 -0.688 ----- -0.029 RESID 44 (T): -2.743 ----- -0.551 -1.470 -0.663 0.151 RESID 45 (E): 2.706 ----- 1.587 0.374 -0.454 0.277 RESID 46 (S): 0.607 ----- 0.620 -0.337 -0.788 -0.231 RESID 47 (E): 2.844 ----- 0.528 0.709 -0.548 -0.083 RESID 48 (M): -0.545 ----- -0.226 -1.208 -3.453 0.297 RESID 49 (E): 2.785 ----- 0.883 -1.146 -0.648 0.052 RESID 50 (T): -0.747 ----- ----- 0.666 -1.797 0.254 RESID 52 (S): 1.632 ----- 1.479 -1.498 -0.397 0.419 RESID 53 (A): -0.526 ----- 1.588 -1.209 -1.657 -0.091 RESID 54 (I): -1.492 ----- -1.988 0.161 -1.967 -0.314 RESID 55 (N): 3.814 ----- 1.378 -0.845 -2.158 0.158 RESID 56 (G): -0.946 ----- -0.287 -0.680 ----- -0.475 RESID 57 (N): -0.049 ----- ----- 6.522 -2.539 -0.267 RESID 59 (S): -0.920 ----- -0.211 -1.095 -0.559 -0.133 RESID 60 (W): 4.672 ----- 2.747 -0.652 0.178 -0.021 RESID 61 (H): 8.263 ----- 2.199 0.021 -2.205 0.195 RESID 62 (L): 1.306 ----- 1.276 -1.564 -0.575 -0.576 RESID 63 (A): 3.654 ----- 3.935 -1.597 -1.581 0.082 RESID 64 (D): 1.238 ----- 0.487 -0.698 -0.341 -0.415 RESID 65 (S): 0.211 ----- ----- -0.445 -1.986 0.250 RESID 67 (A): 0.862 ----- -2.650 -1.080 0.262 0.390 RESID 68 (V): 2.195 ----- ----- -2.722 -0.353 -0.599 RESID 69 (N): 4.253 ----- 0.458 -1.263 -1.183 0.486 RESID 70 (G): 1.015 ----- 4.513 -1.556 ----- -0.340 RESID 71 (A): -1.587 ----- -0.481 -0.635 -2.171 -0.058 RESID 72 (T): -2.078 ----- 0.447 -0.420 -2.811 -0.779 RESID 73 (G): 1.417 ----- 1.880 -0.370 ----- -0.327 RESID 74 (H): -4.164 ----- -0.063 1.408 -2.466 -0.810 RESID 75 (S): 1.484 ----- -0.091 0.350 -0.791 -0.324 RESID 76 (S): 0.887 ----- 1.385 0.298 -1.973 0.483 RESID 77 (S): 2.568 ----- 0.884 -0.802 -0.588 0.198 RESID 78 (L): 5.517 ----- 1.060 -1.937 -1.213 0.200 RESID 79 (D): 0.746 ----- 1.169 -1.003 -0.775 -0.648 RESID 80 (A): 0.185 ----- -2.009 -0.130 -2.636 0.181 RESID 81 (R): -1.521 ----- 0.921 3.494 2.540 -0.411 RESID 82 (E): 0.171 ----- 0.582 -0.505 -1.146 -0.362 RESID 83 (V): 7.036 ----- 1.167 0.739 -3.943 1.046 RESID 84 (I): 3.738 ----- ----- -3.349 -0.114 0.175 RESID 86 (M): 3.464 ----- 0.159 0.653 -6.350 -0.883 RESID 87 (A): 0.641 ----- 0.410 -2.815 -1.332 -0.334 RESID 88 (A): -1.750 ----- 0.562 4.310 -2.381 -0.429 RESID 89 (V): 0.540 ----- 1.472 -1.972 -0.179 0.072 RESID 90 (K): 2.741 ----- -2.463 -2.004 -3.903 0.446 RESID 91 (Q): -3.345 ----- -0.949 -0.076 -1.517 0.367 RESID 92 (A): -2.963 ----- 0.541 -1.030 -1.318 -0.035 RESID 93 (L): 2.628 ----- -0.077 0.245 -0.523 0.206 RESID 94 (R): -2.061 ----- -0.012 0.224 -1.922 0.509 RESID 95 (E): -2.941 ----- 1.014 -0.967 -1.516 -0.144 RESID 96 (A): 1.675 ----- 1.923 -0.225 -0.877 0.967 RESID 97 (G): 1.629 ----- 2.275 -1.081 ----- 0.764 RESID 98 (D): -0.632 ----- 0.638 -0.510 -2.487 0.127 RESID 99 (E): 0.675 ----- 0.170 -5.725 -0.956 0.568 RESID 100 (F): 4.680 ----- 0.641 -0.696 2.029 1.181 RESID 101 (E): -4.311 ----- -1.108 -1.761 -1.279 0.274 RESID 102 (L): -2.243 ----- ----- -0.076 -1.150 -0.577 RESID 103 (R): -3.429 ----- -0.573 2.056 0.898 -0.517 RESID 104 (Y): 0.069 ----- -2.022 2.038 -0.575 0.188 RESID 105 (R): -0.133 ----- -0.120 -0.435 -1.733 -0.521 RESID 106 (R): -0.859 ----- 0.119 0.832 -2.394 0.330 RESID 107 (A): -0.807 ----- -1.578 0.371 -1.432 -0.020 RESID 108 (F): 5.314 ----- -1.046 -0.944 1.236 0.215 RESID 109 (S): -1.685 ----- -0.074 -3.868 -1.087 0.281 RESID 110 (D): -1.239 ----- 0.252 0.065 -2.890 -0.383 RESID 111 (L): 0.330 ----- 0.876 -0.744 -1.229 -0.027 RESID 112 (T): -2.051 ----- 0.605 -1.765 -0.710 0.549 RESID 113 (S): -0.291 ----- -0.474 0.186 -1.017 -0.003 RESID 114 (Q): -2.098 ----- -1.495 -1.756 -1.213 -0.246 RESID 115 (L): 3.977 ----- 0.106 0.297 -0.242 -0.689 RESID 116 (H): 5.005 ----- -1.240 -0.115 1.359 0.530 RESID 117 (I): 6.434 ----- -0.613 -2.947 -0.412 0.835 RESID 118 (T): 1.865 ----- ----- -7.391 -3.708 -0.018 RESID 120 (G): 1.447 ----- 6.172 -0.004 ----- 0.022 RESID 121 (T): -3.452 ----- 2.702 -2.618 -4.953 -0.030 RESID 122 (A): -0.787 ----- -1.241 -0.431 -0.777 0.280 RESID 123 (Y): 3.014 ----- -1.139 -0.115 -0.447 -0.054 RESID 124 (Q): -4.303 ----- 0.051 -0.418 -1.234 0.630 RESID 125 (S): -1.330 ----- 3.446 0.751 -1.792 -0.471 RESID 126 (F): -9.300 ----- -1.901 0.954 -1.075 -0.913 RESID 127 (E): 0.788 ----- -1.672 -1.014 -0.159 0.135 RESID 128 (Q): -4.554 ----- 0.209 -0.335 -1.553 0.126 RESID 129 (V): -2.355 ----- 0.351 -0.803 -1.547 -0.441 RESID 130 (V): 0.126 ----- 0.975 -0.136 -1.480 -0.303 RESID 131 (N): -1.223 ----- 1.396 -1.570 -2.053 0.445 RESID 132 (E): -1.304 ----- 0.620 -0.977 -2.241 -0.392 RESID 133 (L): 0.973 ----- 0.745 -0.306 -2.301 0.101 RESID 134 (F): -4.456 ----- -1.439 0.280 -1.495 -1.262 RESID 135 (R): 2.878 ----- 0.926 0.192 -2.148 -0.534 RESID 136 (D): 0.863 ----- -0.476 -0.278 -3.110 0.795 RESID 137 (G): -0.872 ----- -1.221 -3.176 ----- -0.474 RESID 138 (V): -2.285 ----- 0.212 0.623 -0.165 0.627 RESID 139 (N): -8.416 ----- -0.983 -0.820 -0.006 -1.877 RESID 140 (W): -7.781 ----- -0.045 0.928 0.992 0.185 RESID 141 (G): -1.053 ----- 1.423 0.225 ----- 0.175 RESID 142 (R): -1.957 ----- -0.657 -0.193 -0.405 0.675 RESID 143 (I): 0.840 ----- 0.995 0.933 -2.310 -0.900 RESID 144 (V): 2.494 ----- -0.341 1.688 -0.883 0.878 RESID 145 (A): -1.783 ----- -1.666 -0.992 -1.560 -0.099 RESID 146 (F): -1.276 ----- 2.608 -0.637 -1.381 -0.862 RESID 147 (F): 3.074 ----- -0.550 -1.054 1.062 -0.632 RESID 148 (S): -0.954 ----- 0.752 1.938 0.323 0.427 RESID 149 (F): 1.519 ----- -0.656 -0.923 -1.907 1.555 RESID 150 (G): 1.855 ----- 2.038 2.305 ----- -0.016 RESID 151 (G): -0.427 ----- -1.306 1.494 ----- 0.932 RESID 152 (A): -1.209 ----- -1.218 -0.331 -1.508 0.381 RESID 153 (L): 0.461 ----- 2.029 -1.276 -0.829 0.591 RESID 154 (C): 1.881 ----- 0.823 -1.355 -1.430 0.176 RESID 155 (V): -1.606 ----- -2.468 -0.266 -0.305 0.456 RESID 156 (E): -1.418 ----- -0.711 2.116 -1.920 0.514 RESID 157 (S): -2.434 ----- -1.899 0.176 -2.099 -0.474 RESID 158 (V): 4.076 ----- -3.641 -0.130 -1.106 -0.241 RESID 159 (D): 3.779 ----- 0.769 0.263 -1.198 0.502 RESID 160 (K): -2.254 ----- -0.722 -0.242 -2.401 -0.013 RESID 161 (E): -4.240 ----- 0.747 -0.669 -3.342 0.194 RESID 162 (M): -0.432 ----- -0.068 -2.166 -2.681 0.306 RESID 163 (Q): -0.950 ----- 0.664 0.066 -1.160 0.114 RESID 164 (V): -2.222 ----- -1.188 -1.642 -0.979 0.270 RESID 165 (L): -2.458 ----- -1.259 -1.624 -0.996 -0.482 RESID 166 (V): -0.293 ----- -1.909 0.458 -1.290 -0.735 RESID 167 (S): -4.746 ----- -0.058 -1.351 -1.242 0.137 RESID 168 (R): 0.659 ----- -3.374 1.861 -1.888 -1.321 RESID 169 (I): -2.083 ----- -0.011 -1.485 -0.872 -0.647 RESID 170 (A): -2.530 ----- -0.153 -1.431 -1.196 -0.682 RESID 171 (A): -0.995 ----- 1.524 -0.394 -1.681 -0.700 RESID 172 (W): 2.438 ----- 1.037 -2.272 -1.966 0.573 RESID 173 (M): -2.103 ----- -1.991 0.078 -3.744 0.029 RESID 174 (A): 0.616 ----- -0.820 -0.420 -1.251 0.292 RESID 175 (T): -0.500 ----- -1.707 -1.038 -0.875 1.084 RESID 176 (Y): 0.816 ----- 1.631 0.387 -1.079 0.784 RESID 177 (L): -0.081 ----- -0.448 -0.617 -1.005 -0.281 RESID 178 (N): 1.703 ----- -1.664 0.196 -0.430 0.456 RESID 179 (D): -4.026 ----- 0.627 -0.867 -1.780 0.335 RESID 180 (H): -1.048 ----- 0.509 -0.173 -2.711 0.553 RESID 181 (L): -4.650 ----- -1.927 -1.452 -0.284 -0.720 RESID 182 (E): 0.156 ----- ----- -0.573 -1.757 0.125 RESID 184 (W): -2.222 ----- 0.372 6.160 -1.053 -0.332 RESID 185 (I): 2.604 ----- 0.322 -0.559 -1.956 -0.370 RESID 186 (Q): -2.888 ----- 1.558 -0.913 -1.759 0.489 RESID 187 (E): -0.445 ----- -1.498 -1.064 -1.803 -0.231 RESID 188 (N): -0.733 ----- -2.148 -0.120 -2.246 -1.454 RESID 189 (G): -1.912 ----- -0.167 -0.989 ----- -0.417 RESID 190 (G): -0.134 ----- -2.101 -3.457 ----- -0.317 RESID 191 (W): -3.059 ----- -0.203 -0.318 -0.754 0.974 RESID 192 (D): -1.295 ----- 0.476 -0.764 -0.861 0.293 RESID 193 (T): -0.568 ----- -0.582 -0.007 -1.105 -1.054 RESID 194 (F): -1.220 ----- -0.033 0.521 -1.770 -1.940 RESID 195 (V): 0.366 ----- 0.256 -0.053 -0.460 -0.148 RESID 196 (E): -1.354 ----- -0.335 -0.458 -0.617 -0.247 RESID 197 (L): 0.573 ----- -0.140 -1.576 0.742 -0.348 RESID 198 (Y): -4.414 ----- -1.010 -1.565 -1.930 0.007 RESID 199 (G): 0.798 ----- -1.688 -1.989 ----- 0.006 RESID 200 (N): 1.770 ----- -0.255 -0.443 -1.108 0.689 RESID 201 (N): 2.404 ----- 0.673 2.137 -2.172 0.446 RESID 202 (A): 2.438 ----- 1.963 -0.637 -2.016 0.314 RESID 203 (A): 0.002 ----- 1.808 0.095 -2.263 -0.017 RESID 204 (A): -0.191 ----- 2.177 -0.428 -0.622 -0.001 RESID 205 (E): 1.385 ----- 1.598 0.771 -1.538 0.012 RESID 206 (S): -1.321 ----- -0.654 -0.400 -1.423 -0.261 RESID 207 (R): 3.001 ----- 0.901 -0.569 -2.636 0.129 RESID 208 (K): 0.863 ----- 1.490 -1.040 -0.434 -0.296 RESID 209 (G): 3.231 ----- 0.350 -1.421 ----- 0.278 RESID 210 (Q): 1.252 ----- 2.145 -1.664 -1.299 -0.252 RESID 211 (E): 2.083 ----- 0.039 -0.114 -1.332 0.297 DATA CS_STAT_INFO N RMS: 2.700 ppm Count: 202 Average Difference: -0.149 +/- 2.703 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: 1.451 ppm Count: 192 Average Difference: -0.095 +/- 1.452 ppm DATA CS_STAT_INFO CA RMS: 1.727 ppm Count: 202 Average Difference: 0.554 +/- 1.639 ppm DATA CS_STAT_INFO CB RMS: 1.882 ppm Count: 187 Average Difference: 1.232 +/- 1.427 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 202 Average Difference: 0.009 +/- 0.542 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (H): N 117.497 117.497 117.040 0.457 RESID 2 (H): CA 56.562 56.562 55.156 1.406 RESID 2 (H): CB 38.023 38.023 30.250 7.773 RESID 2 (H): H 7.419 7.419 7.887 -0.468 RESID 4 (M): N 119.344 119.344 124.849 -5.505 RESID 4 (M): C 176.438 176.438 176.157 0.281 RESID 4 (M): CA 55.341 55.341 55.193 0.148 RESID 4 (M): CB 29.313 29.313 32.581 -3.268 RESID 4 (M): H 8.115 8.115 8.555 -0.440 RESID 5 (S): N 116.171 116.171 114.610 1.561 RESID 5 (S): C 174.320 174.320 173.550 0.770 RESID 5 (S): CA 57.898 57.898 59.838 -1.940 RESID 5 (S): CB 62.533 62.533 62.497 0.036 RESID 5 (S): H 8.224 8.224 8.384 -0.160 RESID 6 (Q): N 122.369 122.369 114.036 8.333 RESID 6 (Q): C 176.418 176.418 175.924 0.494 RESID 6 (Q): CA 55.900 55.900 55.298 0.602 RESID 6 (Q): CB 28.810 28.810 29.410 -0.600 RESID 6 (Q): H 8.337 8.337 8.225 0.112 RESID 7 (S): N 116.584 116.584 117.545 -0.961 RESID 7 (S): C 175.859 175.859 176.022 -0.163 RESID 7 (S): CA 56.260 56.260 62.288 -6.028 RESID 7 (S): CB 61.916 61.916 63.263 -1.347 RESID 7 (S): H 8.221 8.221 8.641 -0.420 RESID 8 (N): N 119.373 119.373 118.835 0.538 RESID 8 (N): C 177.259 177.259 177.140 0.119 RESID 8 (N): CA 53.207 53.207 56.459 -3.252 RESID 8 (N): CB 36.664 36.664 37.772 -1.108 RESID 8 (N): H 8.375 8.375 8.963 -0.588 RESID 9 (R): N 119.039 119.039 118.882 0.157 RESID 9 (R): C 176.977 176.977 177.938 -0.961 RESID 9 (R): CA 58.006 58.006 58.602 -0.596 RESID 9 (R): CB 31.310 31.310 30.050 1.260 RESID 9 (R): H 7.815 7.815 8.463 -0.648 RESID 10 (E): N 117.158 117.158 118.088 -0.930 RESID 10 (E): C 179.475 179.475 178.075 1.400 RESID 10 (E): CA 55.497 55.497 57.420 -1.923 RESID 10 (E): CB 28.993 28.993 31.303 -2.310 RESID 10 (E): H 7.949 7.949 7.703 0.246 RESID 11 (L): N 119.880 119.880 123.197 -3.317 RESID 11 (L): C 178.096 178.096 177.877 0.219 RESID 11 (L): CA 57.201 57.201 57.943 -0.742 RESID 11 (L): CB 39.918 39.918 41.586 -1.667 RESID 11 (L): H 7.807 7.807 8.241 -0.434 RESID 12 (V): N 117.702 117.702 118.013 -0.311 RESID 12 (V): C 176.377 176.377 177.507 -1.130 RESID 12 (V): CA 67.088 67.088 66.296 0.792 RESID 12 (V): CB 30.968 30.968 31.836 -0.868 RESID 12 (V): H 7.690 7.690 7.800 -0.110 RESID 13 (V): N 116.258 116.258 114.463 1.795 RESID 13 (V): C 178.416 178.416 177.525 0.891 RESID 13 (V): CA 65.912 65.912 65.370 0.543 RESID 13 (V): CB 28.593 28.593 30.610 -2.018 RESID 13 (V): H 8.225 8.225 7.822 0.403 RESID 14 (D): N 120.362 120.362 122.601 -2.239 RESID 14 (D): C 177.040 177.040 178.835 -1.795 RESID 14 (D): CA 57.978 57.978 58.116 -0.138 RESID 14 (D): CB 42.258 42.258 40.681 1.577 RESID 14 (D): H 7.967 7.967 7.985 -0.018 RESID 15 (F): N 119.747 119.747 121.050 -1.303 RESID 15 (F): C 177.876 177.876 177.466 0.410 RESID 15 (F): CA 62.475 62.475 61.077 1.398 RESID 15 (F): CB 38.582 38.582 39.409 -0.827 RESID 15 (F): H 8.308 8.308 8.063 0.245 RESID 16 (L): N 116.203 116.203 121.659 -5.456 RESID 16 (L): C 175.618 175.618 179.166 -3.548 RESID 16 (L): CA 57.578 57.578 57.954 -0.376 RESID 16 (L): CB 40.340 40.340 41.057 -0.717 RESID 16 (L): H 8.718 8.718 8.006 0.712 RESID 17 (S): N 113.607 113.607 114.611 -1.004 RESID 17 (S): C 176.980 176.980 176.676 0.304 RESID 17 (S): CA 62.150 62.150 60.980 1.170 RESID 17 (S): CB 60.854 60.854 62.581 -1.727 RESID 17 (S): H 8.338 8.338 8.775 -0.437 RESID 18 (Y): N 124.591 124.591 124.720 -0.129 RESID 18 (Y): C 177.996 177.996 176.985 1.011 RESID 18 (Y): CA 59.279 59.279 61.404 -2.125 RESID 18 (Y): CB 36.345 36.345 38.547 -2.202 RESID 18 (Y): H 8.228 8.228 8.037 0.191 RESID 19 (K): N 119.761 119.761 118.044 1.717 RESID 19 (K): C 179.841 179.841 178.989 0.852 RESID 19 (K): CA 56.083 56.083 58.882 -2.799 RESID 19 (K): CB 28.650 28.650 31.801 -3.151 RESID 19 (K): H 8.230 8.230 8.006 0.224 RESID 20 (L): N 118.077 118.077 118.959 -0.882 RESID 20 (L): C 179.654 179.654 178.831 0.823 RESID 20 (L): CA 57.978 57.978 57.042 0.936 RESID 20 (L): CB 39.438 39.438 42.197 -2.759 RESID 20 (L): H 8.534 8.534 7.461 1.073 RESID 21 (S): N 117.073 117.073 115.093 1.980 RESID 21 (S): C 178.204 178.204 176.525 1.679 RESID 21 (S): CA 60.375 60.375 60.503 -0.128 RESID 21 (S): CB 61.836 61.836 63.010 -1.174 RESID 21 (S): H 8.239 8.239 8.271 -0.032 RESID 22 (Q): N 122.767 122.767 118.785 3.982 RESID 22 (Q): C 176.997 176.997 177.171 -0.174 RESID 22 (Q): CA 57.578 57.578 58.030 -0.452 RESID 22 (Q): CB 27.132 27.132 28.926 -1.794 RESID 22 (Q): H 7.632 7.632 7.561 0.071 RESID 23 (K): N 116.016 116.016 113.039 2.977 RESID 23 (K): C 175.419 175.419 177.572 -2.153 RESID 23 (K): CA 52.943 52.943 56.745 -3.802 RESID 23 (K): CB 31.048 31.048 33.217 -2.169 RESID 23 (K): H 7.167 7.167 8.062 -0.895 RESID 24 (G): N 105.329 105.329 109.515 -4.186 RESID 24 (G): C 173.680 173.680 174.588 -0.908 RESID 24 (G): CA 44.313 44.313 46.734 -2.421 RESID 24 (G): H 7.504 7.504 7.944 -0.440 RESID 25 (Y): N 119.528 119.528 118.328 1.200 RESID 25 (Y): C 174.779 174.779 173.874 0.905 RESID 25 (Y): CA 57.761 57.761 57.822 -0.061 RESID 25 (Y): CB 39.301 39.301 42.222 -2.921 RESID 25 (Y): H 7.817 7.817 7.768 0.049 RESID 26 (S): N 115.815 115.815 116.427 -0.612 RESID 26 (S): C 173.860 173.860 175.164 -1.304 RESID 26 (S): CA 56.083 56.083 56.992 -0.909 RESID 26 (S): CB 63.275 63.275 63.769 -0.494 RESID 26 (S): H 8.475 8.475 8.532 -0.057 RESID 27 (W): N 126.476 126.476 122.796 3.680 RESID 27 (W): C 174.141 174.141 175.943 -1.802 RESID 27 (W): CA 58.400 58.400 60.384 -1.984 RESID 27 (W): CB 29.210 29.210 28.474 0.736 RESID 27 (W): H 8.720 8.720 8.678 0.042 RESID 28 (S): N 114.011 114.011 113.601 0.410 RESID 28 (S): C 172.859 172.859 175.876 -3.017 RESID 28 (S): CA 66.186 66.186 58.299 7.887 RESID 28 (S): CB 61.996 61.996 61.643 0.353 RESID 28 (S): H 8.034 8.034 7.226 0.808 RESID 29 (Q): N 120.138 120.138 121.495 -1.357 RESID 29 (Q): C 177.250 177.250 176.767 0.483 RESID 29 (Q): CA 55.170 55.170 58.378 -3.208 RESID 29 (Q): CB 28.339 28.339 29.445 -1.107 RESID 29 (Q): H 7.323 7.323 7.470 -0.147 RESID 30 (F): N 113.775 113.775 117.232 -3.457 RESID 30 (F): C 176.814 176.814 175.422 1.392 RESID 30 (F): CA 56.163 56.163 57.463 -1.300 RESID 30 (F): CB 37.840 37.840 39.567 -1.727 RESID 30 (F): H 6.778 6.778 7.708 -0.930 RESID 31 (S): N 113.941 113.941 118.565 -4.624 RESID 31 (S): C 173.487 173.487 175.249 -1.762 RESID 31 (S): CA 57.841 57.841 61.838 -3.997 RESID 31 (S): CB 63.275 63.275 63.490 -0.215 RESID 31 (S): H 7.530 7.530 7.925 -0.395 RESID 32 (D): N 122.131 122.131 119.982 2.149 RESID 32 (D): C 175.938 175.938 176.973 -1.035 RESID 32 (D): CA 53.446 53.446 54.794 -1.348 RESID 32 (D): CB 39.701 39.701 39.874 -0.173 RESID 32 (D): H 8.223 8.223 8.253 -0.030 RESID 33 (V): N 118.703 118.703 115.656 3.047 RESID 33 (V): C 176.001 176.001 177.470 -1.469 RESID 33 (V): CA 61.574 61.574 64.260 -2.686 RESID 33 (V): CB 31.310 31.310 32.325 -1.015 RESID 33 (V): H 7.813 7.813 7.446 0.367 RESID 34 (E): N 123.764 123.764 118.645 5.119 RESID 34 (E): C 176.340 176.340 175.546 0.794 RESID 34 (E): CA 55.523 55.523 57.042 -1.519 RESID 34 (E): CB 28.993 28.993 27.903 1.090 RESID 34 (E): H 8.295 8.295 8.210 0.085 RESID 35 (E): N 121.359 121.359 116.806 4.553 RESID 35 (E): C 175.838 175.838 174.675 1.163 RESID 35 (E): CA 56.163 56.163 56.983 -0.820 RESID 35 (E): CB 28.913 28.913 28.938 -0.025 RESID 35 (E): H 8.017 8.017 8.620 -0.603 RESID 36 (N): N 119.106 119.106 119.475 -0.369 RESID 36 (N): C 174.719 174.719 174.410 0.309 RESID 36 (N): CA 52.704 52.704 52.697 0.007 RESID 36 (N): CB 37.680 37.680 39.182 -1.502 RESID 36 (N): H 8.355 8.355 8.184 0.171 RESID 37 (R): N 121.744 121.744 121.123 0.621 RESID 37 (R): C 176.158 176.158 177.232 -1.074 RESID 37 (R): CA 55.261 55.261 56.990 -1.729 RESID 37 (R): CB 29.290 29.290 30.772 -1.482 RESID 37 (R): H 8.202 8.202 8.344 -0.142 RESID 38 (T): N 115.798 115.798 113.269 2.529 RESID 38 (T): C 174.120 174.120 174.269 -0.149 RESID 38 (T): CA 61.254 61.254 62.385 -1.131 RESID 38 (T): CB 68.686 68.686 69.375 -0.689 RESID 38 (T): H 8.165 8.165 8.164 0.001 RESID 39 (E): N 123.018 123.018 122.349 0.669 RESID 39 (E): C 175.359 175.359 174.836 0.523 RESID 39 (E): CA 55.341 55.341 55.902 -0.561 RESID 39 (E): CB 29.050 29.050 28.865 0.185 RESID 39 (E): H 8.286 8.286 8.487 -0.201 RESID 40 (A): N 126.206 126.206 125.129 1.077 RESID 40 (A): CA 49.587 49.587 50.594 -1.007 RESID 40 (A): CB 16.824 16.824 19.705 -2.881 RESID 40 (A): H 8.266 8.266 8.174 0.092 RESID 42 (E): N 121.227 121.227 118.708 2.519 RESID 42 (E): C 176.857 176.857 176.520 0.337 RESID 42 (E): CA 56.322 56.322 56.225 0.097 RESID 42 (E): CB 29.233 29.233 30.029 -0.796 RESID 42 (E): H 8.449 8.449 8.291 0.158 RESID 43 (G): N 110.018 110.018 109.786 0.232 RESID 43 (G): C 174.180 174.180 173.915 0.265 RESID 43 (G): CA 44.496 44.496 45.057 -0.561 RESID 43 (G): H 8.404 8.404 8.849 -0.445 RESID 44 (T): N 113.043 113.043 113.491 -0.448 RESID 44 (T): C 174.599 174.599 173.766 0.833 RESID 44 (T): CA 61.174 61.174 62.095 -0.921 RESID 44 (T): CB 68.766 68.766 69.588 -0.822 RESID 44 (T): H 7.960 7.960 8.201 -0.241 RESID 45 (E): N 122.967 122.967 124.952 -1.985 RESID 45 (E): C 177.119 177.119 176.469 0.650 RESID 45 (E): CA 56.915 56.915 57.215 -0.300 RESID 45 (E): CB 28.571 28.571 30.013 -1.442 RESID 45 (E): H 8.520 8.520 8.353 0.167 RESID 46 (S): N 115.037 115.037 115.766 -0.729 RESID 46 (S): C 176.105 176.105 175.615 0.490 RESID 46 (S): CA 58.240 58.240 58.414 -0.174 RESID 46 (S): CB 62.236 62.236 63.466 -1.230 RESID 46 (S): H 8.044 8.044 8.437 -0.393 RESID 47 (E): N 122.848 122.848 122.338 0.510 RESID 47 (E): C 177.319 177.319 176.233 1.086 RESID 47 (E): CA 56.882 56.882 55.882 1.000 RESID 47 (E): CB 27.155 27.155 28.669 -1.514 RESID 47 (E): H 8.455 8.455 8.717 -0.262 RESID 48 (M): N 119.852 119.852 119.112 0.740 RESID 48 (M): C 176.280 176.280 176.817 -0.537 RESID 48 (M): CA 55.204 55.204 57.311 -2.107 RESID 48 (M): CB 28.993 28.993 33.431 -4.438 RESID 48 (M): H 8.112 8.112 7.517 0.595 RESID 49 (E): N 121.577 121.577 116.478 5.099 RESID 49 (E): C 175.978 175.978 174.676 1.302 RESID 49 (E): CA 55.843 55.843 56.480 -0.637 RESID 49 (E): CB 28.970 28.970 30.983 -2.013 RESID 49 (E): H 8.313 8.313 8.407 -0.094 RESID 50 (T): N 117.663 117.663 117.791 -0.128 RESID 50 (T): CA 58.959 58.959 58.930 0.029 RESID 50 (T): CB 68.606 68.606 68.780 -0.174 RESID 50 (T): H 8.150 8.150 8.372 -0.222 RESID 52 (S): N 115.578 115.578 113.636 1.942 RESID 52 (S): C 174.200 174.200 173.770 0.430 RESID 52 (S): CA 57.818 57.818 58.481 -0.663 RESID 52 (S): CB 62.613 62.613 64.448 -1.835 RESID 52 (S): H 8.273 8.273 8.522 -0.249 RESID 53 (A): N 125.481 125.481 121.720 3.761 RESID 53 (A): C 177.676 177.676 176.614 1.062 RESID 53 (A): CA 51.665 51.665 52.319 -0.654 RESID 53 (A): CB 17.783 17.783 19.039 -1.256 RESID 53 (A): H 8.198 8.198 8.162 0.036 RESID 54 (I): N 118.586 118.586 117.035 1.551 RESID 54 (I): C 174.277 174.277 174.549 -0.272 RESID 54 (I): CA 61.494 61.494 61.663 -0.169 RESID 54 (I): CB 37.304 37.304 37.270 0.034 RESID 54 (I): H 7.934 7.934 8.074 -0.140 RESID 55 (N): N 121.388 121.388 118.109 3.279 RESID 55 (N): C 175.159 175.159 175.786 -0.627 RESID 55 (N): CA 52.646 52.646 53.910 -1.264 RESID 55 (N): CB 37.783 37.783 39.307 -1.524 RESID 55 (N): H 8.340 8.340 8.068 0.272 RESID 56 (G): N 108.575 108.575 106.834 1.741 RESID 56 (G): C 173.083 173.083 173.241 -0.158 RESID 56 (G): CA 44.393 44.393 45.624 -1.232 RESID 56 (G): H 8.135 8.135 8.463 -0.328 RESID 57 (N): N 118.964 118.964 118.327 0.637 RESID 57 (N): CA 58.115 58.115 51.475 6.640 RESID 57 (N): CB 37.828 37.828 39.162 -1.334 RESID 57 (N): H 8.023 8.023 8.334 -0.311 RESID 59 (S): N 114.720 114.720 112.029 2.691 RESID 59 (S): C 174.182 174.182 173.957 0.225 RESID 59 (S): CA 58.217 58.217 58.102 0.115 RESID 59 (S): CB 62.133 62.133 64.614 -2.481 RESID 59 (S): H 8.196 8.196 8.627 -0.431 RESID 60 (W): N 121.715 121.715 121.092 0.623 RESID 60 (W): C 177.557 177.557 175.552 2.005 RESID 60 (W): CA 56.482 56.482 57.944 -1.462 RESID 60 (W): CB 28.274 28.274 29.884 -1.611 RESID 60 (W): H 7.739 7.739 8.250 -0.511 RESID 61 (H): N 126.423 126.423 118.205 8.218 RESID 61 (H): C 177.557 177.557 175.666 1.891 RESID 61 (H): CA 56.379 56.379 55.976 0.403 RESID 61 (H): CB 30.032 30.032 30.030 0.002 RESID 61 (H): H 7.861 7.861 7.601 0.260 RESID 62 (L): N 122.945 122.945 122.843 0.102 RESID 62 (L): C 176.717 176.717 175.552 1.165 RESID 62 (L): CA 53.982 53.982 55.172 -1.190 RESID 62 (L): CB 40.477 40.477 41.092 -0.615 RESID 62 (L): H 7.807 7.807 7.458 0.349 RESID 63 (A): N 123.850 123.850 120.919 2.931 RESID 63 (A): C 179.954 179.954 175.658 4.296 RESID 63 (A): CA 51.448 51.448 51.522 -0.074 RESID 63 (A): CB 17.383 17.383 21.692 -4.309 RESID 63 (A): H 8.086 8.086 7.980 0.106 RESID 64 (D): N 118.641 118.641 117.990 0.651 RESID 64 (D): C 175.601 175.601 175.378 0.223 RESID 64 (D): CA 53.366 53.366 53.935 -0.569 RESID 64 (D): CB 39.941 39.941 41.166 -1.225 RESID 64 (D): H 8.100 8.100 8.333 -0.233 RESID 65 (S): N 116.272 116.272 116.076 0.196 RESID 65 (S): CA 55.443 55.443 56.176 -0.733 RESID 65 (S): CB 62.396 62.396 65.327 -2.931 RESID 65 (S): H 7.990 7.990 8.044 -0.054 RESID 67 (A): N 123.345 123.345 120.609 2.736 RESID 67 (A): C 175.914 175.914 177.176 -1.262 RESID 67 (A): CA 51.528 51.528 53.524 -1.996 RESID 67 (A): CB 17.566 17.566 16.848 0.718 RESID 67 (A): H 8.169 8.169 8.239 -0.070 RESID 68 (V): N 118.753 118.753 119.036 -0.283 RESID 68 (V): CA 61.037 61.037 62.261 -1.224 RESID 68 (V): CB 31.310 31.310 33.235 -1.925 RESID 68 (V): H 7.909 7.909 7.865 0.044 RESID 69 (N): N 121.462 121.462 126.297 -4.835 RESID 69 (N): C 175.399 175.399 174.051 1.348 RESID 69 (N): CA 52.726 52.726 53.560 -0.834 RESID 69 (N): CB 37.783 37.783 38.939 -1.156 RESID 69 (N): H 8.369 8.369 8.576 -0.207 RESID 70 (G): N 109.223 109.223 110.649 -1.426 RESID 70 (G): C 177.057 177.057 172.809 4.248 RESID 70 (G): CA 44.553 44.553 45.278 -0.725 RESID 70 (G): H 8.248 8.248 8.229 0.019 RESID 71 (A): N 123.297 123.297 125.378 -2.081 RESID 71 (A): C 175.459 175.459 176.758 -1.299 RESID 71 (A): CA 51.767 51.767 52.112 -0.345 RESID 71 (A): CB 17.543 17.543 21.491 -3.948 RESID 71 (A): H 8.065 8.065 9.077 -1.012 RESID 72 (T): N 112.143 112.143 114.530 -2.387 RESID 72 (T): C 174.999 174.999 173.612 1.387 RESID 72 (T): CA 61.094 61.094 62.383 -1.290 RESID 72 (T): CB 68.766 68.766 69.974 -1.208 RESID 72 (T): H 8.024 8.024 9.200 -1.176 RESID 73 (G): N 110.366 110.366 112.656 -2.290 RESID 73 (G): C 177.297 177.297 174.534 2.763 RESID 73 (G): CA 44.473 44.473 45.851 -1.378 RESID 73 (G): H 8.227 8.227 8.484 -0.257 RESID 74 (H): N 117.513 117.513 122.011 -4.498 RESID 74 (H): C 177.414 177.414 176.539 0.875 RESID 74 (H): CA 58.006 58.006 58.260 -0.254 RESID 74 (H): CB 27.155 27.155 30.313 -3.158 RESID 74 (H): H 7.853 7.853 8.389 -0.536 RESID 75 (S): N 116.418 116.418 114.373 2.045 RESID 75 (S): C 175.832 175.832 175.738 0.094 RESID 75 (S): CA 60.514 60.514 60.406 0.108 RESID 75 (S): CB 62.156 62.156 62.593 -0.437 RESID 75 (S): H 8.169 8.169 8.490 -0.321 RESID 76 (S): N 117.428 117.428 116.377 1.051 RESID 76 (S): C 176.360 176.360 176.112 0.248 RESID 76 (S): CA 60.398 60.398 60.080 0.318 RESID 76 (S): CB 61.676 61.676 63.496 -1.821 RESID 76 (S): H 8.253 8.253 7.864 0.389 RESID 77 (S): N 116.656 116.656 116.554 0.102 RESID 77 (S): C 174.420 174.420 174.782 -0.362 RESID 77 (S): CA 58.160 58.160 59.380 -1.220 RESID 77 (S): CB 62.156 62.156 63.811 -1.655 RESID 77 (S): H 8.240 8.240 7.624 0.616 RESID 78 (L): N 123.323 123.323 119.662 3.661 RESID 78 (L): C 176.960 176.960 174.549 2.411 RESID 78 (L): CA 54.484 54.484 55.874 -1.390 RESID 78 (L): CB 40.877 40.877 42.585 -1.708 RESID 78 (L): H 8.125 8.125 7.568 0.557 RESID 79 (D): N 120.229 120.229 120.341 -0.112 RESID 79 (D): C 175.698 175.698 174.177 1.521 RESID 79 (D): CA 53.685 53.685 54.390 -0.705 RESID 79 (D): CB 40.260 40.260 41.951 -1.691 RESID 79 (D): H 8.080 8.080 8.497 -0.417 RESID 80 (A): N 124.162 124.162 126.094 -1.932 RESID 80 (A): C 174.240 174.240 176.538 -2.298 RESID 80 (A): CA 51.745 51.745 51.362 0.383 RESID 80 (A): CB 17.783 17.783 20.327 -2.544 RESID 80 (A): H 8.021 8.021 8.397 -0.376 RESID 81 (R): N 119.064 119.064 123.035 -3.971 RESID 81 (R): C 175.961 175.961 174.640 1.321 RESID 81 (R): CA 60.398 60.398 55.934 4.464 RESID 81 (R): CB 31.390 31.390 33.202 -1.812 RESID 81 (R): H 7.988 7.988 8.680 -0.692 RESID 82 (E): N 121.381 121.381 121.474 -0.093 RESID 82 (E): C 175.858 175.858 174.884 0.974 RESID 82 (E): CA 55.843 55.843 57.054 -1.212 RESID 82 (E): CB 28.993 28.993 29.479 -0.486 RESID 82 (E): H 8.269 8.269 8.664 -0.395 RESID 83 (V): N 122.576 122.576 117.164 5.412 RESID 83 (V): C 176.340 176.340 174.881 1.459 RESID 83 (V): CA 61.197 61.197 62.737 -1.540 RESID 83 (V): CB 29.392 29.392 32.199 -2.807 RESID 83 (V): H 8.664 8.664 8.117 0.547 RESID 84 (I): N 125.510 125.510 125.724 -0.214 RESID 84 (I): CA 57.738 57.738 57.564 0.174 RESID 84 (I): CB 37.121 37.121 39.017 -1.896 RESID 84 (I): H 8.282 8.282 8.349 -0.067 RESID 86 (M): N 121.740 121.740 123.786 -2.046 RESID 86 (M): C 174.882 174.882 175.522 -0.640 RESID 86 (M): CA 55.580 55.580 55.122 0.458 RESID 86 (M): CB 28.890 28.890 36.463 -7.573 RESID 86 (M): H 8.264 8.264 8.278 -0.014 RESID 87 (A): N 124.732 124.732 121.591 3.141 RESID 87 (A): C 175.941 175.941 175.977 -0.036 RESID 87 (A): CA 49.850 49.850 53.070 -3.220 RESID 87 (A): CB 17.566 17.566 17.079 0.487 RESID 87 (A): H 8.079 8.079 8.916 -0.837 RESID 88 (A): N 121.664 121.664 120.784 0.880 RESID 88 (A): C 177.523 177.523 177.709 -0.186 RESID 88 (A): CA 56.151 56.151 51.474 4.677 RESID 88 (A): CB 17.463 17.463 19.322 -1.859 RESID 88 (A): H 7.951 7.951 8.449 -0.498 RESID 89 (V): N 119.415 119.415 118.490 0.925 RESID 89 (V): C 176.857 176.857 175.763 1.094 RESID 89 (V): CA 61.836 61.836 64.587 -2.751 RESID 89 (V): CB 31.071 31.071 31.493 -0.422 RESID 89 (V): H 8.161 8.161 8.270 -0.109 RESID 90 (K): N 121.221 121.221 115.512 5.709 RESID 90 (K): C 175.559 175.559 178.104 -2.545 RESID 90 (K): CA 56.083 56.083 57.100 -1.018 RESID 90 (K): CB 28.913 28.913 33.538 -4.625 RESID 90 (K): H 8.529 8.529 8.090 0.439 RESID 91 (Q): N 115.879 115.879 119.745 -3.866 RESID 91 (Q): C 176.950 176.950 177.935 -0.985 RESID 91 (Q): CA 57.921 57.921 59.212 -1.291 RESID 91 (Q): CB 27.235 27.235 28.716 -1.482 RESID 91 (Q): H 7.973 7.973 8.394 -0.421 RESID 92 (A): N 119.538 119.538 122.291 -2.753 RESID 92 (A): C 179.537 179.537 179.556 -0.019 RESID 92 (A): CA 54.245 54.245 54.945 -0.700 RESID 92 (A): CB 16.767 16.767 18.349 -1.581 RESID 92 (A): H 7.661 7.661 7.556 0.105 RESID 93 (L): N 120.236 120.236 118.992 1.244 RESID 93 (L): C 179.075 179.075 179.138 -0.063 RESID 93 (L): CA 57.787 57.787 57.973 -0.186 RESID 93 (L): CB 40.557 40.557 41.517 -0.961 RESID 93 (L): H 8.544 8.544 7.618 0.926 RESID 94 (R): N 118.361 118.361 120.183 -1.822 RESID 94 (R): C 178.396 178.396 178.334 0.062 RESID 94 (R): CA 59.736 59.736 59.149 0.587 RESID 94 (R): CB 28.091 28.091 29.433 -1.342 RESID 94 (R): H 8.057 8.057 8.048 0.009 RESID 95 (E): N 115.851 115.851 119.391 -3.540 RESID 95 (E): C 179.794 179.794 178.715 1.079 RESID 95 (E): CA 58.217 58.217 59.378 -1.161 RESID 95 (E): CB 28.091 28.091 29.502 -1.411 RESID 95 (E): H 7.737 7.737 7.697 0.040 RESID 96 (A): N 122.958 122.958 120.603 2.355 RESID 96 (A): C 181.313 181.313 179.727 1.586 RESID 96 (A): CA 54.302 54.302 54.877 -0.575 RESID 96 (A): CB 17.703 17.703 18.571 -0.868 RESID 96 (A): H 8.824 8.824 7.942 0.882 RESID 97 (G): N 108.363 108.363 107.020 1.343 RESID 97 (G): C 178.177 178.177 177.151 1.026 RESID 97 (G): CA 45.991 45.991 47.158 -1.167 RESID 97 (G): H 9.088 9.088 8.205 0.883 RESID 98 (D): N 122.197 122.197 122.940 -0.743 RESID 98 (D): C 178.715 178.715 178.257 0.458 RESID 98 (D): CA 57.019 57.019 57.227 -0.208 RESID 98 (D): CB 38.479 38.479 40.173 -1.694 RESID 98 (D): H 8.102 8.102 8.423 -0.321 RESID 99 (E): N 120.103 120.103 120.232 -0.129 RESID 99 (E): C 179.513 179.513 178.851 0.662 RESID 99 (E): CA 53.752 53.752 59.859 -6.107 RESID 99 (E): CB 28.491 28.491 29.741 -1.250 RESID 99 (E): H 8.115 8.115 7.855 0.260 RESID 100 (F): N 120.218 120.218 118.959 1.259 RESID 100 (F): C 178.618 178.618 177.032 1.586 RESID 100 (F): CA 57.460 57.460 60.139 -2.679 RESID 100 (F): CB 40.336 40.336 39.573 0.763 RESID 100 (F): H 8.535 8.535 7.799 0.736 RESID 101 (E): N 117.531 117.531 121.644 -4.113 RESID 101 (E): C 177.339 177.339 178.006 -0.667 RESID 101 (E): CA 57.601 57.601 59.594 -1.993 RESID 101 (E): CB 28.593 28.593 29.843 -1.250 RESID 101 (E): H 8.032 8.032 8.044 -0.012 RESID 102 (L): N 116.641 116.641 114.048 2.593 RESID 102 (L): CA 56.588 56.588 57.065 -0.477 RESID 102 (L): CB 40.773 40.773 41.936 -1.163 RESID 102 (L): H 7.369 7.369 7.722 -0.353 RESID 103 (R): N 115.854 115.854 119.000 -3.146 RESID 103 (R): C 177.605 177.605 178.106 -0.501 RESID 103 (R): CA 58.987 58.987 58.036 0.951 RESID 103 (R): CB 31.150 31.150 30.093 1.057 RESID 103 (R): H 7.472 7.472 7.441 0.031 RESID 104 (Y): N 119.078 119.078 121.121 -2.043 RESID 104 (Y): C 174.962 174.962 176.483 -1.521 RESID 104 (Y): CA 60.841 60.841 58.138 2.703 RESID 104 (Y): CB 36.628 36.628 37.556 -0.928 RESID 104 (Y): H 7.904 7.904 8.232 -0.328 RESID 105 (R): N 119.378 119.378 119.162 0.216 RESID 105 (R): C 178.395 178.395 177.780 0.615 RESID 105 (R): CA 57.921 57.921 58.860 -0.939 RESID 105 (R): CB 27.794 27.794 29.636 -1.842 RESID 105 (R): H 7.195 7.195 7.650 -0.455 RESID 106 (R): N 118.875 118.875 118.559 0.316 RESID 106 (R): C 177.257 177.257 177.007 0.250 RESID 106 (R): CA 56.915 56.915 57.173 -0.258 RESID 106 (R): CB 27.554 27.554 30.479 -2.925 RESID 106 (R): H 8.452 8.452 7.317 1.135 RESID 107 (A): N 121.864 121.864 120.779 1.085 RESID 107 (A): C 175.701 175.701 176.081 -0.380 RESID 107 (A): CA 54.644 54.644 53.234 1.410 RESID 107 (A): CB 17.063 17.063 17.361 -0.298 RESID 107 (A): H 7.839 7.839 7.907 -0.068 RESID 108 (F): N 121.984 121.984 115.461 6.523 RESID 108 (F): C 174.982 174.982 174.923 0.059 RESID 108 (F): CA 57.042 57.042 56.678 0.364 RESID 108 (F): CB 39.838 39.838 40.111 -0.273 RESID 108 (F): H 8.392 8.392 8.287 0.105 RESID 109 (S): N 114.585 114.585 117.408 -2.823 RESID 109 (S): C 175.421 175.421 175.081 0.340 RESID 109 (S): CA 55.044 55.044 57.901 -2.857 RESID 109 (S): CB 63.241 63.241 64.570 -1.329 RESID 109 (S): H 7.810 7.810 7.664 0.146 RESID 110 (D): N 119.725 119.725 121.198 -1.473 RESID 110 (D): C 178.196 178.196 178.190 0.006 RESID 110 (D): CA 55.980 55.980 57.113 -1.133 RESID 110 (D): CB 37.840 37.840 40.673 -2.833 RESID 110 (D): H 8.380 8.380 9.024 -0.644 RESID 111 (L): N 120.827 120.827 119.605 1.222 RESID 111 (L): C 178.804 178.804 178.141 0.663 RESID 111 (L): CA 57.099 57.099 58.374 -1.275 RESID 111 (L): CB 40.797 40.797 41.509 -0.712 RESID 111 (L): H 7.783 7.783 8.354 -0.571 RESID 112 (T): N 109.101 109.101 110.104 -1.003 RESID 112 (T): C 177.157 177.157 176.076 1.081 RESID 112 (T): CA 64.690 64.690 64.626 0.064 RESID 112 (T): CB 67.407 67.407 68.132 -0.725 RESID 112 (T): H 8.331 8.331 8.242 0.089 RESID 113 (S): N 115.811 115.811 116.356 -0.545 RESID 113 (S): C 175.319 175.319 175.525 -0.206 RESID 113 (S): CA 59.736 59.736 60.389 -0.653 RESID 113 (S): CB 62.213 62.213 63.028 -0.815 RESID 113 (S): H 7.645 7.645 7.772 -0.127 RESID 114 (Q): N 118.421 118.421 117.990 0.431 RESID 114 (Q): C 175.978 175.978 177.176 -1.198 RESID 114 (Q): CA 56.459 56.459 57.219 -0.760 RESID 114 (Q): CB 28.011 28.011 29.668 -1.657 RESID 114 (Q): H 7.614 7.614 7.665 -0.051 RESID 115 (L): N 118.236 118.236 111.108 7.128 RESID 115 (L): C 176.198 176.198 176.721 -0.523 RESID 115 (L): CA 54.804 54.804 54.663 0.140 RESID 115 (L): CB 42.555 42.555 43.694 -1.139 RESID 115 (L): H 7.383 7.383 7.507 -0.124 RESID 116 (H): N 119.694 119.694 115.535 4.159 RESID 116 (H): C 174.122 174.122 174.384 -0.262 RESID 116 (H): CA 56.379 56.379 57.310 -0.931 RESID 116 (H): CB 28.251 28.251 29.747 -1.496 RESID 116 (H): H 8.158 8.158 7.471 0.687 RESID 117 (I): N 122.347 122.347 115.977 6.370 RESID 117 (I): C 176.377 176.377 174.776 1.601 RESID 117 (I): CA 60.717 60.717 62.282 -1.565 RESID 117 (I): CB 37.224 37.224 34.970 2.254 RESID 117 (I): H 8.658 8.658 8.544 0.114 RESID 118 (T): N 115.798 115.798 117.481 -1.683 RESID 118 (T): CA 57.921 57.921 62.475 -4.554 RESID 118 (T): CB 63.434 63.434 69.385 -5.951 RESID 118 (T): H 8.227 8.227 8.606 -0.379 RESID 120 (G): N 109.574 109.574 106.896 2.678 RESID 120 (G): C 180.495 180.495 174.924 5.571 RESID 120 (G): CA 44.393 44.393 45.657 -1.264 RESID 120 (G): H 8.429 8.429 8.588 -0.159 RESID 121 (T): N 113.419 113.419 118.534 -5.115 RESID 121 (T): C 178.096 178.096 175.470 2.626 RESID 121 (T): CA 62.041 62.041 62.594 -0.553 RESID 121 (T): CB 63.994 63.994 69.048 -5.054 RESID 121 (T): H 7.774 7.774 8.011 -0.237 RESID 122 (A): N 121.876 121.876 124.232 -2.356 RESID 122 (A): C 177.397 177.397 177.802 -0.405 RESID 122 (A): CA 52.624 52.624 53.050 -0.426 RESID 122 (A): CB 18.525 18.525 18.719 -0.194 RESID 122 (A): H 7.944 7.944 7.514 0.430 RESID 123 (Y): N 120.931 120.931 116.599 4.332 RESID 123 (Y): C 176.060 176.060 177.378 -1.318 RESID 123 (Y): CA 60.055 60.055 60.571 -0.516 RESID 123 (Y): CB 36.482 36.482 36.827 -0.345 RESID 123 (Y): H 8.748 8.748 8.473 0.275 RESID 124 (Q): N 115.002 115.002 118.918 -3.916 RESID 124 (Q): C 178.098 178.098 178.803 -0.705 RESID 124 (Q): CA 58.640 58.640 59.112 -0.472 RESID 124 (Q): CB 26.516 26.516 27.339 -0.823 RESID 124 (Q): H 8.454 8.454 7.658 0.796 RESID 125 (S): N 114.135 114.135 114.842 -0.707 RESID 125 (S): C 179.557 179.557 176.616 2.941 RESID 125 (S): CA 61.357 61.357 61.032 0.324 RESID 125 (S): CB 61.357 61.357 63.066 -1.709 RESID 125 (S): H 7.283 7.283 7.687 -0.404 RESID 126 (F): N 113.327 113.327 123.689 -10.362 RESID 126 (F): C 174.879 174.879 176.860 -1.981 RESID 126 (F): CA 61.117 61.117 61.019 0.098 RESID 126 (F): CB 37.703 37.703 38.652 -0.949 RESID 126 (F): H 6.606 6.606 8.528 -1.922 RESID 127 (E): N 119.398 119.398 117.518 1.880 RESID 127 (E): C 176.857 176.857 179.039 -2.182 RESID 127 (E): CA 58.058 58.058 60.125 -2.067 RESID 127 (E): CB 28.890 28.890 28.912 -0.022 RESID 127 (E): H 8.546 8.546 8.453 0.093 RESID 128 (Q): N 114.754 114.754 117.525 -2.771 RESID 128 (Q): C 178.356 178.356 178.088 0.268 RESID 128 (Q): CA 58.080 58.080 59.095 -1.015 RESID 128 (Q): CB 26.995 26.995 28.602 -1.607 RESID 128 (Q): H 7.525 7.525 7.529 -0.004 RESID 129 (V): N 118.194 118.194 118.562 -0.368 RESID 129 (V): C 177.756 177.756 177.772 -0.016 RESID 129 (V): CA 65.090 65.090 66.016 -0.926 RESID 129 (V): CB 30.249 30.249 30.732 -0.483 RESID 129 (V): H 7.036 7.036 7.265 -0.229 RESID 130 (V): N 119.459 119.459 116.946 2.513 RESID 130 (V): C 177.714 177.714 177.426 0.288 RESID 130 (V): CA 65.409 65.409 64.471 0.938 RESID 130 (V): CB 29.472 29.472 30.199 -0.727 RESID 130 (V): H 7.831 7.831 7.580 0.251 RESID 131 (N): N 117.212 117.212 118.604 -1.392 RESID 131 (N): C 178.775 178.775 176.995 1.780 RESID 131 (N): CA 54.644 54.644 56.623 -1.979 RESID 131 (N): CB 36.265 36.265 38.568 -2.303 RESID 131 (N): H 8.374 8.374 8.090 0.284 RESID 132 (E): N 118.393 118.393 117.893 0.500 RESID 132 (E): C 179.097 179.097 178.421 0.676 RESID 132 (E): CA 57.978 57.978 57.926 0.052 RESID 132 (E): CB 27.372 27.372 28.846 -1.474 RESID 132 (E): H 7.226 7.226 7.615 -0.389 RESID 133 (L): N 120.835 120.835 120.674 0.161 RESID 133 (L): C 178.016 178.016 176.512 1.504 RESID 133 (L): CA 56.802 56.802 57.036 -0.235 RESID 133 (L): CB 39.781 39.781 42.146 -2.365 RESID 133 (L): H 7.467 7.467 7.059 0.408 RESID 134 (F): N 112.847 112.847 114.805 -1.958 RESID 134 (F): C 176.258 176.258 176.629 -0.371 RESID 134 (F): CA 56.539 56.539 55.393 1.146 RESID 134 (F): CB 37.863 37.863 39.981 -2.118 RESID 134 (F): H 6.926 6.926 7.820 -0.894 RESID 135 (R): N 123.664 123.664 121.701 1.963 RESID 135 (R): C 176.957 176.957 176.793 0.164 RESID 135 (R): CA 58.937 58.937 59.008 -0.071 RESID 135 (R): CB 28.011 28.011 29.996 -1.985 RESID 135 (R): H 7.144 7.144 7.605 -0.461 RESID 136 (D): N 116.448 116.448 114.792 1.656 RESID 136 (D): C 175.339 175.339 175.790 -0.451 RESID 136 (D): CA 53.343 53.343 53.301 0.042 RESID 136 (D): CB 39.598 39.598 42.330 -2.732 RESID 136 (D): H 8.607 8.607 7.911 0.696 RESID 137 (G): N 108.506 108.506 109.138 -0.632 RESID 137 (G): C 172.324 172.324 173.108 -0.784 RESID 137 (G): CA 42.795 42.795 45.270 -2.475 RESID 137 (G): H 7.468 7.468 7.672 -0.204 RESID 138 (V): N 120.519 120.519 121.767 -1.248 RESID 138 (V): C 174.160 174.160 174.263 -0.103 RESID 138 (V): CA 61.893 61.893 61.255 0.638 RESID 138 (V): CB 30.808 30.808 31.113 -0.305 RESID 138 (V): H 8.181 8.181 7.370 0.810 RESID 139 (N): N 115.573 115.573 121.703 -6.130 RESID 139 (N): C 174.959 174.959 176.091 -1.132 RESID 139 (N): CA 51.025 51.025 53.061 -2.036 RESID 139 (N): CB 38.639 38.639 38.456 0.183 RESID 139 (N): H 6.261 6.261 8.191 -1.930 RESID 140 (W): N 118.231 118.231 126.021 -7.790 RESID 140 (W): C 177.976 177.976 177.865 0.111 RESID 140 (W): CA 60.135 60.135 59.049 1.086 RESID 140 (W): CB 29.609 29.609 27.534 2.075 RESID 140 (W): H 8.413 8.413 7.891 0.522 RESID 141 (G): N 106.238 106.238 107.208 -0.970 RESID 141 (G): C 177.297 177.297 176.146 1.151 RESID 141 (G): CA 46.471 46.471 46.253 0.218 RESID 141 (G): H 8.494 8.494 8.272 0.222 RESID 142 (R): N 121.156 121.156 122.722 -1.566 RESID 142 (R): C 177.457 177.457 178.065 -0.608 RESID 142 (R): CA 57.498 57.498 57.209 0.289 RESID 142 (R): CB 29.609 29.609 30.024 -0.415 RESID 142 (R): H 8.104 8.104 7.804 0.300 RESID 143 (I): N 120.888 120.888 120.617 0.271 RESID 143 (I): C 177.756 177.756 176.920 0.836 RESID 143 (I): CA 65.889 65.889 65.201 0.688 RESID 143 (I): CB 35.603 35.603 38.093 -2.490 RESID 143 (I): H 7.696 7.696 8.538 -0.842 RESID 144 (V): N 120.958 120.958 118.882 2.076 RESID 144 (V): C 177.557 177.557 177.766 -0.209 RESID 144 (V): CA 67.088 67.088 65.893 1.195 RESID 144 (V): CB 30.089 30.089 31.018 -0.929 RESID 144 (V): H 8.229 8.229 7.449 0.780 RESID 145 (A): N 121.229 121.229 123.525 -2.296 RESID 145 (A): C 177.999 177.999 179.655 -1.656 RESID 145 (A): CA 54.062 54.062 55.014 -0.952 RESID 145 (A): CB 16.983 16.983 17.828 -0.845 RESID 145 (A): H 7.579 7.579 7.521 0.058 RESID 146 (F): N 119.338 119.338 116.421 2.917 RESID 146 (F): C 179.432 179.432 177.692 1.740 RESID 146 (F): CA 61.169 61.169 60.086 1.083 RESID 146 (F): CB 37.863 37.863 38.564 -0.701 RESID 146 (F): H 7.985 7.985 8.527 -0.542 RESID 147 (F): N 119.900 119.900 121.578 -1.678 RESID 147 (F): C 177.399 177.399 177.087 0.312 RESID 147 (F): CA 59.119 59.119 59.837 -0.718 RESID 147 (F): CB 39.438 39.438 38.721 0.717 RESID 147 (F): H 7.824 7.824 8.426 -0.602 RESID 148 (S): N 114.725 114.725 116.089 -1.364 RESID 148 (S): C 177.357 177.357 176.558 0.799 RESID 148 (S): CA 63.115 63.115 62.068 1.047 RESID 148 (S): CB 61.893 61.893 62.821 -0.928 RESID 148 (S): H 8.423 8.423 8.656 -0.233 RESID 149 (F): N 124.361 124.361 121.432 2.929 RESID 149 (F): C 176.338 176.338 177.733 -1.395 RESID 149 (F): CA 59.336 59.336 59.761 -0.425 RESID 149 (F): CB 37.281 37.281 38.616 -1.335 RESID 149 (F): H 9.097 9.097 7.807 1.290 RESID 150 (G): N 105.935 105.935 106.722 -0.787 RESID 150 (G): C 176.398 176.398 176.159 0.239 RESID 150 (G): CA 47.030 47.030 46.548 0.482 RESID 150 (G): H 7.937 7.937 8.575 -0.638 RESID 151 (G): N 107.449 107.449 108.656 -1.207 RESID 151 (G): C 174.300 174.300 175.395 -1.095 RESID 151 (G): CA 46.950 46.950 46.074 0.876 RESID 151 (G): H 8.803 8.803 8.416 0.387 RESID 152 (A): N 124.384 124.384 125.039 -0.655 RESID 152 (A): C 177.636 177.636 179.054 -1.418 RESID 152 (A): CA 54.142 54.142 54.193 -0.051 RESID 152 (A): CB 17.063 17.063 18.440 -1.377 RESID 152 (A): H 8.232 8.232 7.754 0.478 RESID 153 (L): N 118.871 118.871 118.186 0.685 RESID 153 (L): C 179.937 179.937 178.079 1.858 RESID 153 (L): CA 56.588 56.588 57.068 -0.480 RESID 153 (L): CB 40.660 40.660 41.138 -0.478 RESID 153 (L): H 8.159 8.159 7.465 0.694 RESID 154 (C): N 118.554 118.554 117.009 1.545 RESID 154 (C): C 177.332 177.332 176.744 0.588 RESID 154 (C): CA 60.296 60.296 62.478 -2.182 RESID 154 (C): CB 25.237 25.237 26.847 -1.610 RESID 154 (C): H 8.049 8.049 7.535 0.514 RESID 155 (V): N 118.474 118.474 119.251 -0.777 RESID 155 (V): C 175.723 175.723 177.723 -2.000 RESID 155 (V): CA 66.129 66.129 65.723 0.406 RESID 155 (V): CB 30.728 30.728 31.139 -0.411 RESID 155 (V): H 8.016 8.016 7.415 0.601 RESID 156 (E): N 119.114 119.114 118.728 0.386 RESID 156 (E): C 178.036 178.036 179.534 -1.498 RESID 156 (E): CA 61.278 61.278 58.514 2.764 RESID 156 (E): CB 27.452 27.452 30.345 -2.893 RESID 156 (E): H 8.025 8.025 7.783 0.242 RESID 157 (S): N 113.391 113.391 117.052 -3.661 RESID 157 (S): C 175.299 175.299 176.880 -1.581 RESID 157 (S): CA 62.373 62.373 62.372 0.001 RESID 157 (S): CB 60.854 60.854 63.325 -2.471 RESID 157 (S): H 7.629 7.629 8.605 -0.976 RESID 158 (V): N 120.493 120.493 115.983 4.510 RESID 158 (V): C 173.977 173.977 176.905 -2.928 RESID 158 (V): CA 65.729 65.729 65.459 0.270 RESID 158 (V): CB 29.609 29.609 31.320 -1.711 RESID 158 (V): H 7.374 7.374 7.617 -0.243 RESID 159 (D): N 123.215 123.215 117.154 6.061 RESID 159 (D): C 177.696 177.696 176.307 1.389 RESID 159 (D): CA 56.619 56.619 55.601 1.018 RESID 159 (D): CB 39.918 39.918 41.514 -1.596 RESID 159 (D): H 8.309 8.309 7.936 0.373 RESID 160 (K): N 115.648 115.648 116.600 -0.952 RESID 160 (K): C 174.839 174.839 177.169 -2.330 RESID 160 (K): CA 55.101 55.101 57.811 -2.710 RESID 160 (K): CB 30.488 30.488 33.529 -3.041 RESID 160 (K): H 7.541 7.541 7.459 0.082 RESID 161 (E): N 113.911 113.911 116.925 -3.014 RESID 161 (E): C 175.781 175.781 175.849 -0.068 RESID 161 (E): CA 56.779 56.779 56.807 -0.028 RESID 161 (E): CB 25.054 25.054 32.116 -7.062 RESID 161 (E): H 7.842 7.842 7.732 0.110 RESID 162 (M): N 118.882 118.882 115.353 3.529 RESID 162 (M): C 176.597 176.597 175.104 1.493 RESID 162 (M): CA 52.646 52.646 56.771 -4.125 RESID 162 (M): CB 30.488 30.488 34.645 -4.157 RESID 162 (M): H 8.420 8.420 7.875 0.545 RESID 163 (Q): N 119.366 119.366 118.154 1.212 RESID 163 (Q): C 177.397 177.397 175.037 2.360 RESID 163 (Q): CA 59.176 59.176 56.175 3.001 RESID 163 (Q): CB 26.093 26.093 28.702 -2.609 RESID 163 (Q): H 8.615 8.615 7.893 0.722 RESID 164 (V): N 116.957 116.957 120.631 -3.674 RESID 164 (V): C 175.459 175.459 175.823 -0.364 RESID 164 (V): CA 62.852 62.852 64.891 -2.039 RESID 164 (V): CB 30.089 30.089 31.842 -1.753 RESID 164 (V): H 7.938 7.938 8.532 -0.594 RESID 165 (L): N 117.124 117.124 117.130 -0.006 RESID 165 (L): C 177.714 177.714 178.376 -0.662 RESID 165 (L): CA 55.683 55.683 56.977 -1.294 RESID 165 (L): CB 39.678 39.678 41.624 -1.946 RESID 165 (L): H 7.741 7.741 8.106 -0.365 RESID 166 (V): N 119.434 119.434 118.738 0.696 RESID 166 (V): C 176.817 176.817 177.661 -0.844 RESID 166 (V): CA 66.848 66.848 66.063 0.785 RESID 166 (V): CB 29.370 29.370 30.692 -1.322 RESID 166 (V): H 7.342 7.342 8.262 -0.920 RESID 167 (S): N 110.775 110.775 115.659 -4.884 RESID 167 (S): C 176.737 176.737 176.741 -0.004 RESID 167 (S): CA 60.215 60.215 61.828 -1.613 RESID 167 (S): CB 61.654 61.654 62.629 -0.975 RESID 167 (S): H 8.099 8.099 7.869 0.230 RESID 168 (R): N 122.916 122.916 122.325 0.591 RESID 168 (R): C 175.439 175.439 178.746 -3.307 RESID 168 (R): CA 60.615 60.615 58.541 2.074 RESID 168 (R): CB 28.011 28.011 29.824 -1.813 RESID 168 (R): H 6.596 6.596 7.315 -0.719 RESID 169 (I): N 118.335 118.335 121.048 -2.713 RESID 169 (I): C 177.779 177.779 177.895 -0.116 RESID 169 (I): CA 64.131 64.131 66.100 -1.969 RESID 169 (I): CB 36.961 36.961 37.935 -0.974 RESID 169 (I): H 7.928 7.928 8.563 -0.635 RESID 170 (A): N 119.271 119.271 121.828 -2.557 RESID 170 (A): C 179.195 179.195 179.201 -0.006 RESID 170 (A): CA 53.902 53.902 55.254 -1.352 RESID 170 (A): CB 16.824 16.824 18.220 -1.396 RESID 170 (A): H 7.672 7.672 8.633 -0.961 RESID 171 (A): N 120.393 120.393 121.479 -1.086 RESID 171 (A): C 180.833 180.833 178.924 1.909 RESID 171 (A): CA 54.142 54.142 54.773 -0.631 RESID 171 (A): CB 16.504 16.504 18.287 -1.783 RESID 171 (A): H 7.258 7.258 7.764 -0.506 RESID 172 (W): N 121.501 121.501 119.095 2.406 RESID 172 (W): C 179.350 179.350 178.219 1.131 RESID 172 (W): CA 57.019 57.019 59.301 -2.282 RESID 172 (W): CB 27.292 27.292 28.707 -1.415 RESID 172 (W): H 8.936 8.936 8.251 0.685 RESID 173 (M): N 117.211 117.211 118.491 -1.280 RESID 173 (M): C 176.158 176.158 178.448 -2.290 RESID 173 (M): CA 60.238 60.238 59.977 0.261 RESID 173 (M): CB 28.833 28.833 32.683 -3.850 RESID 173 (M): H 8.885 8.885 8.785 0.100 RESID 174 (A): N 120.901 120.901 120.268 0.633 RESID 174 (A): C 178.875 178.875 179.582 -0.707 RESID 174 (A): CA 54.861 54.861 55.642 -0.781 RESID 174 (A): CB 16.687 16.687 18.111 -1.424 RESID 174 (A): H 8.206 8.206 7.895 0.311 RESID 175 (T): N 116.591 116.591 116.573 0.018 RESID 175 (T): C 174.782 174.782 176.762 -1.980 RESID 175 (T): CA 66.209 66.209 67.093 -0.884 RESID 175 (T): CB 68.046 68.046 68.982 -0.936 RESID 175 (T): H 8.530 8.530 7.324 1.206 RESID 176 (Y): N 123.375 123.375 123.105 0.270 RESID 176 (Y): C 179.255 179.255 177.566 1.689 RESID 176 (Y): CA 62.373 62.373 62.147 0.226 RESID 176 (Y): CB 37.863 37.863 38.613 -0.750 RESID 176 (Y): H 8.822 8.822 8.843 -0.021 RESID 177 (L): N 119.511 119.511 119.288 0.223 RESID 177 (L): C 177.979 177.979 178.469 -0.490 RESID 177 (L): CA 58.457 58.457 58.769 -0.312 RESID 177 (L): CB 41.276 41.276 41.956 -0.680 RESID 177 (L): H 8.759 8.759 8.917 -0.158 RESID 178 (N): N 117.233 117.233 115.482 1.751 RESID 178 (N): C 176.021 176.021 177.366 -1.345 RESID 178 (N): CA 55.843 55.843 55.431 0.412 RESID 178 (N): CB 38.103 38.103 38.401 -0.298 RESID 178 (N): H 8.333 8.333 7.632 0.701 RESID 179 (D): N 115.264 115.264 120.607 -5.343 RESID 179 (D): C 177.557 177.557 176.978 0.579 RESID 179 (D): CA 55.900 55.900 56.529 -0.629 RESID 179 (D): CB 39.279 39.279 41.062 -1.783 RESID 179 (D): H 8.451 8.451 8.244 0.207 RESID 180 (H): N 111.728 111.728 109.804 1.924 RESID 180 (H): C 175.479 175.479 174.786 0.693 RESID 180 (H): CA 55.421 55.421 55.347 0.074 RESID 180 (H): CB 29.609 29.609 29.940 -0.331 RESID 180 (H): H 8.073 8.073 7.168 0.905 RESID 181 (L): N 116.833 116.833 121.735 -4.902 RESID 181 (L): C 176.160 176.160 178.016 -1.856 RESID 181 (L): CA 55.021 55.021 56.352 -1.331 RESID 181 (L): CB 41.756 41.756 41.882 -0.126 RESID 181 (L): H 7.183 7.183 7.451 -0.268 RESID 182 (E): N 121.364 121.364 120.939 0.425 RESID 182 (E): CA 61.014 61.014 61.855 -0.841 RESID 182 (E): CB 25.956 25.956 27.792 -1.836 RESID 182 (E): H 8.596 8.596 8.137 0.459 RESID 184 (W): N 117.804 117.804 119.719 -1.915 RESID 184 (W): C 179.217 179.217 178.781 0.436 RESID 184 (W): CA 65.672 65.672 60.087 5.585 RESID 184 (W): CB 29.073 29.073 30.108 -1.035 RESID 184 (W): H 7.070 7.070 7.422 -0.352 RESID 185 (I): N 121.825 121.825 119.489 2.336 RESID 185 (I): C 178.655 178.655 178.265 0.390 RESID 185 (I): CA 65.272 65.272 65.642 -0.370 RESID 185 (I): CB 35.945 35.945 38.040 -2.095 RESID 185 (I): H 8.396 8.396 8.568 -0.172 RESID 186 (Q): N 116.489 116.489 117.436 -0.947 RESID 186 (Q): C 179.035 179.035 178.275 0.760 RESID 186 (Q): CA 57.818 57.818 58.737 -0.919 RESID 186 (Q): CB 26.813 26.813 28.155 -1.342 RESID 186 (Q): H 8.374 8.374 8.313 0.061 RESID 187 (E): N 118.764 118.764 119.585 -0.821 RESID 187 (E): C 176.458 176.458 178.562 -2.104 RESID 187 (E): CA 57.019 57.019 58.429 -1.410 RESID 187 (E): CB 28.411 28.411 29.460 -1.049 RESID 187 (E): H 7.515 7.515 7.697 -0.182 RESID 188 (N): N 116.561 116.561 116.084 0.477 RESID 188 (N): C 173.620 173.620 175.675 -2.055 RESID 188 (N): CA 52.863 52.863 54.234 -1.371 RESID 188 (N): CB 36.721 36.721 39.395 -2.674 RESID 188 (N): H 7.092 7.092 7.931 -0.839 RESID 189 (G): N 104.897 104.897 103.819 1.078 RESID 189 (G): C 175.658 175.658 173.892 1.766 RESID 189 (G): CA 44.792 44.792 44.717 0.075 RESID 189 (G): H 7.339 7.339 7.291 0.048 RESID 190 (G): N 108.292 108.292 108.263 0.029 RESID 190 (G): C 173.021 173.021 173.939 -0.918 RESID 190 (G): CA 43.354 43.354 44.319 -0.965 RESID 190 (G): H 8.462 8.462 8.099 0.363 RESID 191 (W): N 118.031 118.031 120.073 -2.042 RESID 191 (W): C 178.136 178.136 176.676 1.460 RESID 191 (W): CA 59.416 59.416 59.621 -0.205 RESID 191 (W): CB 28.650 28.650 29.103 -0.453 RESID 191 (W): H 8.673 8.673 8.463 0.210 RESID 192 (D): N 117.298 117.298 119.627 -2.329 RESID 192 (D): C 179.058 179.058 178.125 0.933 RESID 192 (D): CA 56.859 56.859 57.287 -0.428 RESID 192 (D): CB 39.279 39.279 40.026 -0.747 RESID 192 (D): H 8.846 8.846 7.698 1.148 RESID 193 (T): N 116.061 116.061 117.030 -0.969 RESID 193 (T): C 174.979 174.979 176.023 -1.044 RESID 193 (T): CA 65.649 65.649 66.359 -0.710 RESID 193 (T): CB 67.327 67.327 69.023 -1.696 RESID 193 (T): H 7.431 7.431 7.246 0.185 RESID 194 (F): N 121.789 121.789 123.406 -1.617 RESID 194 (F): C 176.418 176.418 176.834 -0.416 RESID 194 (F): CA 61.014 61.014 60.308 0.706 RESID 194 (F): CB 36.881 36.881 38.450 -1.569 RESID 194 (F): H 6.527 6.527 8.441 -1.914 RESID 195 (V): N 116.988 116.988 115.392 1.596 RESID 195 (V): C 178.078 178.078 177.752 0.326 RESID 195 (V): CA 65.752 65.752 66.267 -0.515 RESID 195 (V): CB 30.488 30.488 31.694 -1.206 RESID 195 (V): H 7.747 7.747 7.685 0.062 RESID 196 (E): N 120.171 120.171 120.444 -0.273 RESID 196 (E): C 177.976 177.976 177.997 -0.021 RESID 196 (E): CA 58.320 58.320 58.697 -0.377 RESID 196 (E): CB 28.673 28.673 29.841 -1.168 RESID 196 (E): H 7.497 7.497 7.430 0.067 RESID 197 (L): N 117.210 117.210 115.198 2.012 RESID 197 (L): C 178.376 178.376 177.214 1.162 RESID 197 (L): CA 55.900 55.900 56.958 -1.058 RESID 197 (L): CB 42.395 42.395 42.077 0.318 RESID 197 (L): H 7.626 7.626 8.308 -0.682 RESID 198 (Y): N 115.681 115.681 117.027 -1.346 RESID 198 (Y): C 176.577 176.577 175.297 1.280 RESID 198 (Y): CA 58.377 58.377 58.678 -0.301 RESID 198 (Y): CB 37.521 37.521 41.577 -4.056 RESID 198 (Y): H 8.081 8.081 7.294 0.787 RESID 199 (G): N 108.201 108.201 104.403 3.798 RESID 199 (G): C 173.640 173.640 174.470 -0.830 RESID 199 (G): CA 44.553 44.553 44.852 -0.299 RESID 199 (G): H 8.032 8.032 7.476 0.556 RESID 200 (N): N 118.385 118.385 116.717 1.668 RESID 200 (N): C 175.081 175.081 173.516 1.565 RESID 200 (N): CA 52.784 52.784 54.750 -1.966 RESID 200 (N): CB 37.441 37.441 37.823 -0.382 RESID 200 (N): H 8.300 8.300 7.572 0.728 RESID 201 (N): N 118.772 118.772 114.060 4.712 RESID 201 (N): C 175.239 175.239 173.320 1.919 RESID 201 (N): CA 55.660 55.660 54.133 1.527 RESID 201 (N): CB 37.441 37.441 40.367 -2.926 RESID 201 (N): H 8.351 8.351 8.081 0.270 RESID 202 (A): N 123.312 123.312 120.327 2.985 RESID 202 (A): C 178.056 178.056 175.657 2.399 RESID 202 (A): CA 52.384 52.384 53.455 -1.071 RESID 202 (A): CB 17.543 17.543 19.648 -2.104 RESID 202 (A): H 8.096 8.096 8.212 -0.116 RESID 203 (A): N 121.596 121.596 120.651 0.945 RESID 203 (A): C 178.056 178.056 176.560 1.496 RESID 203 (A): CA 52.224 52.224 52.511 -0.287 RESID 203 (A): CB 17.303 17.303 19.652 -2.349 RESID 203 (A): H 8.048 8.048 8.019 0.029 RESID 204 (A): N 122.138 122.138 121.017 1.121 RESID 204 (A): C 178.516 178.516 176.852 1.664 RESID 204 (A): CA 52.384 52.384 54.099 -1.714 RESID 204 (A): CB 17.303 17.303 17.569 -0.266 RESID 204 (A): H 7.948 7.948 8.556 -0.608 RESID 205 (E): N 118.578 118.578 116.080 2.498 RESID 205 (E): C 177.137 177.137 176.340 0.797 RESID 205 (E): CA 56.699 56.699 56.201 0.498 RESID 205 (E): CB 28.411 28.411 30.042 -1.631 RESID 205 (E): H 8.204 8.204 8.444 -0.240 RESID 206 (S): N 115.312 115.312 113.865 1.447 RESID 206 (S): C 174.719 174.719 174.123 0.596 RESID 206 (S): CA 58.377 58.377 59.574 -1.197 RESID 206 (S): CB 62.373 62.373 63.072 -0.698 RESID 206 (S): H 8.045 8.045 8.366 -0.321 RESID 207 (R): N 121.799 121.799 118.097 3.702 RESID 207 (R): C 175.978 175.978 175.059 0.919 RESID 207 (R): CA 55.740 55.740 56.295 -0.555 RESID 207 (R): CB 28.571 28.571 31.061 -2.490 RESID 207 (R): H 7.999 7.999 7.660 0.339 RESID 208 (K): N 121.165 121.165 120.464 0.701 RESID 208 (K): C 177.157 177.157 176.832 0.325 RESID 208 (K): CA 56.220 56.220 57.282 -1.062 RESID 208 (K): CB 31.128 31.128 31.986 -0.858 RESID 208 (K): H 8.164 8.164 8.040 0.124 RESID 209 (G): N 109.505 109.505 108.647 0.858 RESID 209 (G): C 173.900 173.900 175.031 -1.131 RESID 209 (G): CA 44.553 44.553 44.622 -0.069 RESID 209 (G): H 8.342 8.342 8.081 0.261 RESID 210 (Q): N 119.207 119.207 121.317 -2.110 RESID 210 (Q): C 176.877 176.877 175.332 1.545 RESID 210 (Q): CA 55.101 55.101 55.070 0.031 RESID 210 (Q): CB 28.011 28.011 26.983 1.028 RESID 210 (Q): H 8.060 8.060 8.455 -0.395 RESID 211 (E): N 121.150 121.150 117.507 3.643 RESID 211 (E): C 175.741 175.741 175.809 -0.068 RESID 211 (E): CA 56.300 56.300 57.359 -1.059 RESID 211 (E): CB 28.913 28.913 28.744 0.169 RESID 211 (E): H 8.517 8.517 8.244 0.273 N HA C CA CB H RESID 4 (M): -5.505 ----- 0.281 0.148 -3.268 -0.440 RESID 5 (S): 1.561 ----- 0.770 -1.940 0.036 -0.160 RESID 6 (Q): 8.333 ----- 0.494 0.602 -0.600 0.112 RESID 7 (S): -0.961 ----- -0.163 -6.028 -1.347 -0.420 RESID 8 (N): 0.538 ----- 0.119 -3.252 -1.108 -0.588 RESID 9 (R): 0.157 ----- -0.961 -0.596 1.260 -0.648 RESID 10 (E): -0.930 ----- 1.400 -1.923 -2.310 0.246 RESID 11 (L): -3.317 ----- 0.219 -0.742 -1.667 -0.434 RESID 12 (V): -0.311 ----- -1.130 0.792 -0.868 -0.110 RESID 13 (V): 1.795 ----- 0.891 0.543 -2.018 0.403 RESID 14 (D): -2.239 ----- -1.795 -0.138 1.577 -0.018 RESID 15 (F): -1.303 ----- 0.410 1.398 -0.827 0.245 RESID 16 (L): -5.456 ----- -3.548 -0.376 -0.717 0.712 RESID 17 (S): -1.004 ----- 0.304 1.170 -1.727 -0.437 RESID 18 (Y): -0.129 ----- 1.011 -2.125 -2.202 0.191 RESID 19 (K): 1.717 ----- 0.852 -2.799 -3.151 0.224 RESID 20 (L): -0.882 ----- 0.823 0.936 -2.759 1.073 RESID 21 (S): 1.980 ----- 1.679 -0.128 -1.174 -0.032 RESID 22 (Q): 3.982 ----- -0.174 -0.452 -1.794 0.071 RESID 23 (K): 2.977 ----- -2.153 -3.802 -2.169 -0.895 RESID 24 (G): -4.186 ----- -0.908 -2.421 ----- -0.440 RESID 25 (Y): 1.200 ----- 0.905 -0.061 -2.921 0.049 RESID 26 (S): -0.612 ----- -1.304 -0.909 -0.494 -0.057 RESID 27 (W): 3.680 ----- -1.802 -1.984 0.736 0.042 RESID 28 (S): 0.410 ----- -3.017 7.887 0.353 0.808 RESID 29 (Q): -1.357 ----- 0.483 -3.208 -1.107 -0.147 RESID 30 (F): -3.457 ----- 1.392 -1.300 -1.727 -0.930 RESID 31 (S): -4.624 ----- -1.762 -3.997 -0.215 -0.395 RESID 32 (D): 2.149 ----- -1.035 -1.348 -0.173 -0.030 RESID 33 (V): 3.047 ----- -1.469 -2.686 -1.015 0.367 RESID 34 (E): 5.119 ----- 0.794 -1.519 1.090 0.085 RESID 35 (E): 4.553 ----- 1.163 -0.820 -0.025 -0.603 RESID 36 (N): -0.369 ----- 0.309 0.007 -1.502 0.171 RESID 37 (R): 0.621 ----- -1.074 -1.729 -1.482 -0.142 RESID 38 (T): 2.529 ----- -0.149 -1.131 -0.689 0.001 RESID 39 (E): 0.669 ----- 0.523 -0.561 0.185 -0.201 RESID 40 (A): 1.077 ----- ----- -1.007 -2.881 0.092 RESID 42 (E): 2.519 ----- 0.337 0.097 -0.796 0.158 RESID 43 (G): 0.232 ----- 0.265 -0.561 ----- -0.445 RESID 44 (T): -0.448 ----- 0.833 -0.921 -0.822 -0.241 RESID 45 (E): -1.985 ----- 0.650 -0.300 -1.442 0.167 RESID 46 (S): -0.729 ----- 0.490 -0.174 -1.230 -0.393 RESID 47 (E): 0.510 ----- 1.086 1.000 -1.514 -0.262 RESID 48 (M): 0.740 ----- -0.537 -2.107 -4.438 0.595 RESID 49 (E): 5.099 ----- 1.302 -0.637 -2.013 -0.094 RESID 50 (T): -0.128 ----- ----- 0.029 -0.174 -0.222 RESID 52 (S): 1.942 ----- 0.430 -0.663 -1.835 -0.249 RESID 53 (A): 3.761 ----- 1.062 -0.654 -1.256 0.036 RESID 54 (I): 1.551 ----- -0.272 -0.169 0.034 -0.140 RESID 55 (N): 3.279 ----- -0.627 -1.264 -1.524 0.272 RESID 56 (G): 1.741 ----- -0.158 -1.232 ----- -0.328 RESID 57 (N): 0.637 ----- ----- 6.640 -1.334 -0.311 RESID 59 (S): 2.691 ----- 0.225 0.115 -2.481 -0.431 RESID 60 (W): 0.623 ----- 2.005 -1.462 -1.611 -0.511 RESID 61 (H): 8.218 ----- 1.891 0.403 0.002 0.260 RESID 62 (L): 0.102 ----- 1.165 -1.190 -0.615 0.349 RESID 63 (A): 2.931 ----- 4.296 -0.074 -4.309 0.106 RESID 64 (D): 0.651 ----- 0.223 -0.569 -1.225 -0.233 RESID 65 (S): 0.196 ----- ----- -0.733 -2.931 -0.054 RESID 67 (A): 2.736 ----- -1.262 -1.996 0.718 -0.070 RESID 68 (V): -0.283 ----- ----- -1.224 -1.925 0.044 RESID 69 (N): -4.835 ----- 1.348 -0.834 -1.156 -0.207 RESID 70 (G): -1.426 ----- 4.248 -0.725 ----- 0.019 RESID 71 (A): -2.081 ----- -1.299 -0.345 -3.948 -1.012 RESID 72 (T): -2.387 ----- 1.387 -1.290 -1.208 -1.176 RESID 73 (G): -2.290 ----- 2.763 -1.378 ----- -0.257 RESID 74 (H): -4.498 ----- 0.875 -0.254 -3.158 -0.536 RESID 75 (S): 2.045 ----- 0.094 0.108 -0.437 -0.321 RESID 76 (S): 1.051 ----- 0.248 0.318 -1.821 0.389 RESID 77 (S): 0.102 ----- -0.362 -1.220 -1.655 0.616 RESID 78 (L): 3.661 ----- 2.411 -1.390 -1.708 0.557 RESID 79 (D): -0.112 ----- 1.521 -0.705 -1.691 -0.417 RESID 80 (A): -1.932 ----- -2.298 0.383 -2.544 -0.376 RESID 81 (R): -3.971 ----- 1.321 4.464 -1.812 -0.692 RESID 82 (E): -0.093 ----- 0.974 -1.212 -0.486 -0.395 RESID 83 (V): 5.412 ----- 1.459 -1.540 -2.807 0.547 RESID 84 (I): -0.214 ----- ----- 0.174 -1.896 -0.067 RESID 86 (M): -2.046 ----- -0.640 0.458 -7.573 -0.014 RESID 87 (A): 3.141 ----- -0.036 -3.220 0.487 -0.837 RESID 88 (A): 0.880 ----- -0.186 4.677 -1.859 -0.498 RESID 89 (V): 0.925 ----- 1.094 -2.751 -0.422 -0.109 RESID 90 (K): 5.709 ----- -2.545 -1.018 -4.625 0.439 RESID 91 (Q): -3.866 ----- -0.985 -1.291 -1.482 -0.421 RESID 92 (A): -2.753 ----- -0.019 -0.700 -1.581 0.105 RESID 93 (L): 1.244 ----- -0.063 -0.186 -0.961 0.926 RESID 94 (R): -1.822 ----- 0.062 0.587 -1.342 0.009 RESID 95 (E): -3.540 ----- 1.079 -1.161 -1.411 0.040 RESID 96 (A): 2.355 ----- 1.586 -0.575 -0.868 0.882 RESID 97 (G): 1.343 ----- 1.026 -1.167 ----- 0.883 RESID 98 (D): -0.743 ----- 0.458 -0.208 -1.694 -0.321 RESID 99 (E): -0.129 ----- 0.662 -6.107 -1.250 0.260 RESID 100 (F): 1.259 ----- 1.586 -2.679 0.763 0.736 RESID 101 (E): -4.113 ----- -0.667 -1.993 -1.250 -0.012 RESID 102 (L): 2.593 ----- ----- -0.477 -1.163 -0.353 RESID 103 (R): -3.146 ----- -0.501 0.951 1.057 0.031 RESID 104 (Y): -2.043 ----- -1.521 2.703 -0.928 -0.328 RESID 105 (R): 0.216 ----- 0.615 -0.939 -1.842 -0.455 RESID 106 (R): 0.316 ----- 0.250 -0.258 -2.925 1.135 RESID 107 (A): 1.085 ----- -0.380 1.410 -0.298 -0.068 RESID 108 (F): 6.523 ----- 0.059 0.364 -0.273 0.105 RESID 109 (S): -2.823 ----- 0.340 -2.857 -1.329 0.146 RESID 110 (D): -1.473 ----- 0.006 -1.133 -2.833 -0.644 RESID 111 (L): 1.222 ----- 0.663 -1.275 -0.712 -0.571 RESID 112 (T): -1.003 ----- 1.081 0.064 -0.725 0.089 RESID 113 (S): -0.545 ----- -0.206 -0.653 -0.815 -0.127 RESID 114 (Q): 0.431 ----- -1.198 -0.760 -1.657 -0.051 RESID 115 (L): 7.128 ----- -0.523 0.140 -1.139 -0.124 RESID 116 (H): 4.159 ----- -0.262 -0.931 -1.496 0.687 RESID 117 (I): 6.370 ----- 1.601 -1.565 2.254 0.114 RESID 118 (T): -1.683 ----- ----- -4.554 -5.951 -0.379 RESID 120 (G): 2.678 ----- 5.571 -1.264 ----- -0.159 RESID 121 (T): -5.115 ----- 2.626 -0.553 -5.054 -0.237 RESID 122 (A): -2.356 ----- -0.405 -0.426 -0.194 0.430 RESID 123 (Y): 4.332 ----- -1.318 -0.516 -0.345 0.275 RESID 124 (Q): -3.916 ----- -0.705 -0.472 -0.823 0.796 RESID 125 (S): -0.707 ----- 2.941 0.324 -1.709 -0.404 RESID 126 (F): -10.362 ----- -1.981 0.098 -0.949 -1.922 RESID 127 (E): 1.880 ----- -2.182 -2.067 -0.022 0.093 RESID 128 (Q): -2.771 ----- 0.268 -1.015 -1.607 -0.004 RESID 129 (V): -0.368 ----- -0.016 -0.926 -0.483 -0.229 RESID 130 (V): 2.513 ----- 0.288 0.938 -0.727 0.251 RESID 131 (N): -1.392 ----- 1.780 -1.979 -2.303 0.284 RESID 132 (E): 0.500 ----- 0.676 0.052 -1.474 -0.389 RESID 133 (L): 0.161 ----- 1.504 -0.235 -2.365 0.408 RESID 134 (F): -1.958 ----- -0.371 1.146 -2.118 -0.894 RESID 135 (R): 1.963 ----- 0.164 -0.071 -1.985 -0.461 RESID 136 (D): 1.656 ----- -0.451 0.042 -2.732 0.696 RESID 137 (G): -0.632 ----- -0.784 -2.475 ----- -0.204 RESID 138 (V): -1.248 ----- -0.103 0.638 -0.305 0.810 RESID 139 (N): -6.130 ----- -1.132 -2.036 0.183 -1.930 RESID 140 (W): -7.790 ----- 0.111 1.086 2.075 0.522 RESID 141 (G): -0.970 ----- 1.151 0.218 ----- 0.222 RESID 142 (R): -1.566 ----- -0.608 0.289 -0.415 0.300 RESID 143 (I): 0.271 ----- 0.836 0.688 -2.490 -0.842 RESID 144 (V): 2.076 ----- -0.209 1.195 -0.929 0.780 RESID 145 (A): -2.296 ----- -1.656 -0.952 -0.845 0.058 RESID 146 (F): 2.917 ----- 1.740 1.083 -0.701 -0.542 RESID 147 (F): -1.678 ----- 0.312 -0.718 0.717 -0.602 RESID 148 (S): -1.364 ----- 0.799 1.047 -0.928 -0.233 RESID 149 (F): 2.929 ----- -1.395 -0.425 -1.335 1.290 RESID 150 (G): -0.787 ----- 0.239 0.482 ----- -0.638 RESID 151 (G): -1.207 ----- -1.095 0.876 ----- 0.387 RESID 152 (A): -0.655 ----- -1.418 -0.051 -1.377 0.478 RESID 153 (L): 0.685 ----- 1.858 -0.480 -0.478 0.694 RESID 154 (C): 1.545 ----- 0.588 -2.182 -1.610 0.514 RESID 155 (V): -0.777 ----- -2.000 0.406 -0.411 0.601 RESID 156 (E): 0.386 ----- -1.498 2.764 -2.893 0.242 RESID 157 (S): -3.661 ----- -1.581 0.001 -2.471 -0.976 RESID 158 (V): 4.510 ----- -2.928 0.270 -1.711 -0.243 RESID 159 (D): 6.061 ----- 1.389 1.018 -1.596 0.373 RESID 160 (K): -0.952 ----- -2.330 -2.710 -3.041 0.082 RESID 161 (E): -3.014 ----- -0.068 -0.028 -7.062 0.110 RESID 162 (M): 3.529 ----- 1.493 -4.125 -4.157 0.545 RESID 163 (Q): 1.212 ----- 2.360 3.001 -2.609 0.722 RESID 164 (V): -3.674 ----- -0.364 -2.039 -1.753 -0.594 RESID 165 (L): -0.006 ----- -0.662 -1.294 -1.946 -0.365 RESID 166 (V): 0.696 ----- -0.844 0.785 -1.322 -0.920 RESID 167 (S): -4.884 ----- -0.004 -1.613 -0.975 0.230 RESID 168 (R): 0.591 ----- -3.307 2.074 -1.813 -0.719 RESID 169 (I): -2.713 ----- -0.116 -1.969 -0.974 -0.635 RESID 170 (A): -2.557 ----- -0.006 -1.352 -1.396 -0.961 RESID 171 (A): -1.086 ----- 1.909 -0.631 -1.783 -0.506 RESID 172 (W): 2.406 ----- 1.131 -2.282 -1.415 0.685 RESID 173 (M): -1.280 ----- -2.290 0.261 -3.850 0.100 RESID 174 (A): 0.633 ----- -0.707 -0.781 -1.424 0.311 RESID 175 (T): 0.018 ----- -1.980 -0.884 -0.936 1.206 RESID 176 (Y): 0.270 ----- 1.689 0.226 -0.750 -0.021 RESID 177 (L): 0.223 ----- -0.490 -0.312 -0.680 -0.158 RESID 178 (N): 1.751 ----- -1.345 0.412 -0.298 0.701 RESID 179 (D): -5.343 ----- 0.579 -0.629 -1.783 0.207 RESID 180 (H): 1.924 ----- 0.693 0.074 -0.331 0.905 RESID 181 (L): -4.902 ----- -1.856 -1.331 -0.126 -0.268 RESID 182 (E): 0.425 ----- ----- -0.841 -1.836 0.459 RESID 184 (W): -1.915 ----- 0.436 5.585 -1.035 -0.352 RESID 185 (I): 2.336 ----- 0.390 -0.370 -2.095 -0.172 RESID 186 (Q): -0.947 ----- 0.760 -0.919 -1.342 0.061 RESID 187 (E): -0.821 ----- -2.104 -1.410 -1.049 -0.182 RESID 188 (N): 0.477 ----- -2.055 -1.371 -2.674 -0.839 RESID 189 (G): 1.078 ----- 1.766 0.075 ----- 0.048 RESID 190 (G): 0.029 ----- -0.918 -0.965 ----- 0.363 RESID 191 (W): -2.042 ----- 1.460 -0.205 -0.453 0.210 RESID 192 (D): -2.329 ----- 0.933 -0.428 -0.747 1.148 RESID 193 (T): -0.969 ----- -1.044 -0.710 -1.696 0.185 RESID 194 (F): -1.617 ----- -0.416 0.706 -1.569 -1.914 RESID 195 (V): 1.596 ----- 0.326 -0.515 -1.206 0.062 RESID 196 (E): -0.273 ----- -0.021 -0.377 -1.168 0.067 RESID 197 (L): 2.012 ----- 1.162 -1.058 0.318 -0.682 RESID 198 (Y): -1.346 ----- 1.280 -0.301 -4.056 0.787 RESID 199 (G): 3.798 ----- -0.830 -0.299 ----- 0.556 RESID 200 (N): 1.668 ----- 1.565 -1.966 -0.382 0.728 RESID 201 (N): 4.712 ----- 1.919 1.527 -2.926 0.270 RESID 202 (A): 2.985 ----- 2.399 -1.071 -2.104 -0.116 RESID 203 (A): 0.945 ----- 1.496 -0.287 -2.349 0.029 RESID 204 (A): 1.121 ----- 1.664 -1.714 -0.266 -0.608 RESID 205 (E): 2.498 ----- 0.797 0.498 -1.631 -0.240 RESID 206 (S): 1.447 ----- 0.596 -1.197 -0.698 -0.321 RESID 207 (R): 3.702 ----- 0.919 -0.555 -2.490 0.339 RESID 208 (K): 0.701 ----- 0.325 -1.062 -0.858 0.124 RESID 209 (G): 0.858 ----- -1.131 -0.069 ----- 0.261 RESID 210 (Q): -2.110 ----- 1.545 0.031 1.028 -0.395 RESID 211 (E): 3.643 ----- -0.068 -1.059 0.169 0.273 DATA CS_STAT_INFO N RMS: 2.828 ppm Count: 202 Average Difference: -0.168 +/- 2.830 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: 1.386 ppm Count: 192 Average Difference: -0.159 +/- 1.380 ppm DATA CS_STAT_INFO CA RMS: 1.744 ppm Count: 202 Average Difference: 0.515 +/- 1.670 ppm DATA CS_STAT_INFO CB RMS: 2.039 ppm Count: 187 Average Difference: 1.346 +/- 1.535 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 202 Average Difference: 0.031 +/- 0.533 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (H): N 117.497 117.497 118.020 -0.523 RESID 2 (H): CA 56.562 56.562 54.569 1.992 RESID 2 (H): CB 38.023 38.023 32.111 5.912 RESID 2 (H): H 7.419 7.419 7.770 -0.351 RESID 4 (M): N 119.344 119.344 121.869 -2.525 RESID 4 (M): C 176.438 176.438 177.122 -0.684 RESID 4 (M): CA 55.341 55.341 56.133 -0.792 RESID 4 (M): CB 29.313 29.313 33.318 -4.005 RESID 4 (M): H 8.115 8.115 8.398 -0.283 RESID 5 (S): N 116.171 116.171 116.566 -0.395 RESID 5 (S): C 174.320 174.320 174.602 -0.282 RESID 5 (S): CA 57.898 57.898 59.786 -1.888 RESID 5 (S): CB 62.533 62.533 63.361 -0.828 RESID 5 (S): H 8.224 8.224 8.209 0.015 RESID 6 (Q): N 122.369 122.369 118.574 3.795 RESID 6 (Q): C 176.418 176.418 175.414 1.004 RESID 6 (Q): CA 55.900 55.900 56.413 -0.513 RESID 6 (Q): CB 28.810 28.810 27.377 1.433 RESID 6 (Q): H 8.337 8.337 8.084 0.253 RESID 7 (S): N 116.584 116.584 113.847 2.737 RESID 7 (S): C 175.859 175.859 175.683 0.176 RESID 7 (S): CA 56.260 56.260 61.517 -5.257 RESID 7 (S): CB 61.916 61.916 63.443 -1.526 RESID 7 (S): H 8.221 8.221 8.771 -0.550 RESID 8 (N): N 119.373 119.373 119.778 -0.405 RESID 8 (N): C 177.259 177.259 177.052 0.207 RESID 8 (N): CA 53.207 53.207 56.213 -3.006 RESID 8 (N): CB 36.664 36.664 37.833 -1.169 RESID 8 (N): H 8.375 8.375 8.583 -0.208 RESID 9 (R): N 119.039 119.039 119.828 -0.789 RESID 9 (R): C 176.977 176.977 177.803 -0.826 RESID 9 (R): CA 58.006 58.006 58.719 -0.713 RESID 9 (R): CB 31.310 31.310 30.161 1.149 RESID 9 (R): H 7.815 7.815 7.880 -0.065 RESID 10 (E): N 117.158 117.158 118.371 -1.213 RESID 10 (E): C 179.475 179.475 177.877 1.598 RESID 10 (E): CA 55.497 55.497 57.751 -2.254 RESID 10 (E): CB 28.993 28.993 30.886 -1.893 RESID 10 (E): H 7.949 7.949 7.550 0.399 RESID 11 (L): N 119.880 119.880 122.525 -2.645 RESID 11 (L): C 178.096 178.096 177.983 0.113 RESID 11 (L): CA 57.201 57.201 58.348 -1.147 RESID 11 (L): CB 39.918 39.918 41.908 -1.990 RESID 11 (L): H 7.807 7.807 8.156 -0.349 RESID 12 (V): N 117.702 117.702 119.077 -1.375 RESID 12 (V): C 176.377 176.377 177.485 -1.108 RESID 12 (V): CA 67.088 67.088 67.174 -0.086 RESID 12 (V): CB 30.968 30.968 32.088 -1.120 RESID 12 (V): H 7.690 7.690 8.231 -0.541 RESID 13 (V): N 116.258 116.258 113.944 2.314 RESID 13 (V): C 178.416 178.416 177.214 1.202 RESID 13 (V): CA 65.912 65.912 65.687 0.225 RESID 13 (V): CB 28.593 28.593 30.735 -2.142 RESID 13 (V): H 8.225 8.225 7.805 0.420 RESID 14 (D): N 120.362 120.362 122.050 -1.688 RESID 14 (D): C 177.040 177.040 178.397 -1.357 RESID 14 (D): CA 57.978 57.978 57.371 0.607 RESID 14 (D): CB 42.258 42.258 40.996 1.262 RESID 14 (D): H 7.967 7.967 7.749 0.218 RESID 15 (F): N 119.747 119.747 120.774 -1.027 RESID 15 (F): C 177.876 177.876 177.727 0.149 RESID 15 (F): CA 62.475 62.475 60.160 2.315 RESID 15 (F): CB 38.582 38.582 38.770 -0.188 RESID 15 (F): H 8.308 8.308 8.594 -0.286 RESID 16 (L): N 116.203 116.203 120.562 -4.359 RESID 16 (L): C 175.618 175.618 179.185 -3.567 RESID 16 (L): CA 57.578 57.578 58.367 -0.789 RESID 16 (L): CB 40.340 40.340 41.017 -0.677 RESID 16 (L): H 8.718 8.718 7.878 0.840 RESID 17 (S): N 113.607 113.607 115.153 -1.546 RESID 17 (S): C 176.980 176.980 177.239 -0.259 RESID 17 (S): CA 62.150 62.150 61.414 0.736 RESID 17 (S): CB 60.854 60.854 62.609 -1.755 RESID 17 (S): H 8.338 8.338 7.904 0.434 RESID 18 (Y): N 124.591 124.591 123.154 1.437 RESID 18 (Y): C 177.996 177.996 178.037 -0.041 RESID 18 (Y): CA 59.279 59.279 61.766 -2.487 RESID 18 (Y): CB 36.345 36.345 38.428 -2.083 RESID 18 (Y): H 8.228 8.228 8.514 -0.286 RESID 19 (K): N 119.761 119.761 120.127 -0.366 RESID 19 (K): C 179.841 179.841 179.035 0.806 RESID 19 (K): CA 56.083 56.083 58.632 -2.549 RESID 19 (K): CB 28.650 28.650 31.758 -3.108 RESID 19 (K): H 8.230 8.230 8.450 -0.220 RESID 20 (L): N 118.077 118.077 118.914 -0.837 RESID 20 (L): C 179.654 179.654 178.829 0.825 RESID 20 (L): CA 57.978 57.978 57.546 0.432 RESID 20 (L): CB 39.438 39.438 41.088 -1.650 RESID 20 (L): H 8.534 8.534 7.866 0.668 RESID 21 (S): N 117.073 117.073 115.125 1.948 RESID 21 (S): C 178.204 178.204 176.924 1.280 RESID 21 (S): CA 60.375 60.375 61.432 -1.057 RESID 21 (S): CB 61.836 61.836 62.787 -0.951 RESID 21 (S): H 8.239 8.239 7.825 0.414 RESID 22 (Q): N 122.767 122.767 120.097 2.670 RESID 22 (Q): C 176.997 176.997 177.222 -0.225 RESID 22 (Q): CA 57.578 57.578 58.573 -0.995 RESID 22 (Q): CB 27.132 27.132 29.105 -1.973 RESID 22 (Q): H 7.632 7.632 7.660 -0.028 RESID 23 (K): N 116.016 116.016 115.158 0.858 RESID 23 (K): C 175.419 175.419 177.039 -1.620 RESID 23 (K): CA 52.943 52.943 56.916 -3.973 RESID 23 (K): CB 31.048 31.048 33.516 -2.468 RESID 23 (K): H 7.167 7.167 8.366 -1.199 RESID 24 (G): N 105.329 105.329 110.156 -4.827 RESID 24 (G): C 173.680 173.680 174.639 -0.959 RESID 24 (G): CA 44.313 44.313 44.835 -0.522 RESID 24 (G): H 7.504 7.504 8.008 -0.504 RESID 25 (Y): N 119.528 119.528 118.223 1.305 RESID 25 (Y): C 174.779 174.779 174.893 -0.114 RESID 25 (Y): CA 57.761 57.761 57.139 0.622 RESID 25 (Y): CB 39.301 39.301 38.193 1.109 RESID 25 (Y): H 7.817 7.817 7.777 0.040 RESID 26 (S): N 115.815 115.815 117.956 -2.141 RESID 26 (S): C 173.860 173.860 174.920 -1.060 RESID 26 (S): CA 56.083 56.083 57.792 -1.709 RESID 26 (S): CB 63.275 63.275 63.389 -0.114 RESID 26 (S): H 8.475 8.475 8.121 0.354 RESID 27 (W): N 126.476 126.476 123.405 3.071 RESID 27 (W): C 174.141 174.141 177.644 -3.503 RESID 27 (W): CA 58.400 58.400 60.354 -1.954 RESID 27 (W): CB 29.210 29.210 29.874 -0.664 RESID 27 (W): H 8.720 8.720 8.432 0.288 RESID 28 (S): N 114.011 114.011 111.572 2.439 RESID 28 (S): C 172.859 172.859 176.265 -3.406 RESID 28 (S): CA 66.186 66.186 60.414 5.772 RESID 28 (S): CB 61.996 61.996 62.971 -0.975 RESID 28 (S): H 8.034 8.034 8.489 -0.455 RESID 29 (Q): N 120.138 120.138 119.969 0.169 RESID 29 (Q): C 177.250 177.250 176.807 0.443 RESID 29 (Q): CA 55.170 55.170 58.598 -3.428 RESID 29 (Q): CB 28.339 28.339 28.962 -0.623 RESID 29 (Q): H 7.323 7.323 8.061 -0.738 RESID 30 (F): N 113.775 113.775 116.117 -2.342 RESID 30 (F): C 176.814 176.814 176.042 0.772 RESID 30 (F): CA 56.163 56.163 58.658 -2.495 RESID 30 (F): CB 37.840 37.840 41.257 -3.417 RESID 30 (F): H 6.778 6.778 7.986 -1.208 RESID 31 (S): N 113.941 113.941 114.450 -0.509 RESID 31 (S): C 173.487 173.487 173.517 -0.030 RESID 31 (S): CA 57.841 57.841 60.035 -2.194 RESID 31 (S): CB 63.275 63.275 63.300 -0.025 RESID 31 (S): H 7.530 7.530 8.558 -1.028 RESID 32 (D): N 122.131 122.131 116.837 5.294 RESID 32 (D): C 175.938 175.938 176.441 -0.503 RESID 32 (D): CA 53.446 53.446 54.706 -1.260 RESID 32 (D): CB 39.701 39.701 40.929 -1.228 RESID 32 (D): H 8.223 8.223 8.174 0.049 RESID 33 (V): N 118.703 118.703 119.692 -0.989 RESID 33 (V): C 176.001 176.001 176.298 -0.297 RESID 33 (V): CA 61.574 61.574 64.094 -2.520 RESID 33 (V): CB 31.310 31.310 31.416 -0.106 RESID 33 (V): H 7.813 7.813 8.078 -0.265 RESID 34 (E): N 123.764 123.764 118.793 4.971 RESID 34 (E): C 176.340 176.340 176.062 0.278 RESID 34 (E): CA 55.523 55.523 58.175 -2.652 RESID 34 (E): CB 28.993 28.993 28.395 0.598 RESID 34 (E): H 8.295 8.295 8.923 -0.628 RESID 35 (E): N 121.359 121.359 118.496 2.863 RESID 35 (E): C 175.838 175.838 175.872 -0.034 RESID 35 (E): CA 56.163 56.163 56.283 -0.120 RESID 35 (E): CB 28.913 28.913 30.288 -1.375 RESID 35 (E): H 8.017 8.017 8.110 -0.093 RESID 36 (N): N 119.106 119.106 117.280 1.826 RESID 36 (N): C 174.719 174.719 174.611 0.108 RESID 36 (N): CA 52.704 52.704 53.963 -1.259 RESID 36 (N): CB 37.680 37.680 37.007 0.673 RESID 36 (N): H 8.355 8.355 8.428 -0.073 RESID 37 (R): N 121.744 121.744 117.616 4.128 RESID 37 (R): C 176.158 176.158 175.975 0.183 RESID 37 (R): CA 55.261 55.261 54.586 0.675 RESID 37 (R): CB 29.290 29.290 32.105 -2.815 RESID 37 (R): H 8.202 8.202 7.877 0.325 RESID 38 (T): N 115.798 115.798 113.276 2.522 RESID 38 (T): C 174.120 174.120 175.112 -0.992 RESID 38 (T): CA 61.254 61.254 63.477 -2.223 RESID 38 (T): CB 68.686 68.686 68.946 -0.260 RESID 38 (T): H 8.165 8.165 8.229 -0.064 RESID 39 (E): N 123.018 123.018 122.458 0.560 RESID 39 (E): C 175.359 175.359 175.467 -0.108 RESID 39 (E): CA 55.341 55.341 56.354 -1.013 RESID 39 (E): CB 29.050 29.050 30.098 -1.048 RESID 39 (E): H 8.286 8.286 7.839 0.447 RESID 40 (A): N 126.206 126.206 129.635 -3.429 RESID 40 (A): CA 49.587 49.587 50.328 -0.741 RESID 40 (A): CB 16.824 16.824 18.310 -1.486 RESID 40 (A): H 8.266 8.266 8.268 -0.002 RESID 42 (E): N 121.227 121.227 119.242 1.985 RESID 42 (E): C 176.857 176.857 177.894 -1.037 RESID 42 (E): CA 56.322 56.322 56.401 -0.079 RESID 42 (E): CB 29.233 29.233 30.371 -1.138 RESID 42 (E): H 8.449 8.449 8.628 -0.179 RESID 43 (G): N 110.018 110.018 107.762 2.256 RESID 43 (G): C 174.180 174.180 174.394 -0.214 RESID 43 (G): CA 44.496 44.496 46.738 -2.242 RESID 43 (G): H 8.404 8.404 8.550 -0.146 RESID 44 (T): N 113.043 113.043 110.321 2.722 RESID 44 (T): C 174.599 174.599 174.403 0.196 RESID 44 (T): CA 61.174 61.174 61.935 -0.761 RESID 44 (T): CB 68.766 68.766 69.840 -1.074 RESID 44 (T): H 7.960 7.960 7.650 0.310 RESID 45 (E): N 122.967 122.967 121.264 1.703 RESID 45 (E): C 177.119 177.119 176.008 1.111 RESID 45 (E): CA 56.915 56.915 56.863 0.052 RESID 45 (E): CB 28.571 28.571 28.770 -0.199 RESID 45 (E): H 8.520 8.520 8.730 -0.210 RESID 46 (S): N 115.037 115.037 114.240 0.797 RESID 46 (S): C 176.105 176.105 175.463 0.642 RESID 46 (S): CA 58.240 58.240 59.269 -1.029 RESID 46 (S): CB 62.236 62.236 63.981 -1.746 RESID 46 (S): H 8.044 8.044 8.026 0.018 RESID 47 (E): N 122.848 122.848 119.844 3.004 RESID 47 (E): C 177.319 177.319 175.805 1.514 RESID 47 (E): CA 56.882 56.882 56.485 0.397 RESID 47 (E): CB 27.155 27.155 30.680 -3.525 RESID 47 (E): H 8.455 8.455 8.202 0.253 RESID 48 (M): N 119.852 119.852 119.114 0.738 RESID 48 (M): C 176.280 176.280 175.044 1.236 RESID 48 (M): CA 55.204 55.204 56.083 -0.879 RESID 48 (M): CB 28.993 28.993 30.266 -1.273 RESID 48 (M): H 8.112 8.112 8.155 -0.043 RESID 49 (E): N 121.577 121.577 119.217 2.360 RESID 49 (E): C 175.978 175.978 175.286 0.692 RESID 49 (E): CA 55.843 55.843 56.791 -0.948 RESID 49 (E): CB 28.970 28.970 30.360 -1.390 RESID 49 (E): H 8.313 8.313 8.183 0.130 RESID 50 (T): N 117.663 117.663 118.237 -0.574 RESID 50 (T): CA 58.959 58.959 59.804 -0.845 RESID 50 (T): CB 68.606 68.606 69.232 -0.626 RESID 50 (T): H 8.150 8.150 8.073 0.077 RESID 52 (S): N 115.578 115.578 118.278 -2.700 RESID 52 (S): C 174.200 174.200 174.703 -0.503 RESID 52 (S): CA 57.818 57.818 58.868 -1.050 RESID 52 (S): CB 62.613 62.613 63.383 -0.770 RESID 52 (S): H 8.273 8.273 8.581 -0.308 RESID 53 (A): N 125.481 125.481 125.037 0.444 RESID 53 (A): C 177.676 177.676 178.069 -0.393 RESID 53 (A): CA 51.665 51.665 52.992 -1.327 RESID 53 (A): CB 17.783 17.783 19.881 -2.098 RESID 53 (A): H 8.198 8.198 8.438 -0.240 RESID 54 (I): N 118.586 118.586 121.077 -2.491 RESID 54 (I): C 174.277 174.277 174.965 -0.688 RESID 54 (I): CA 61.494 61.494 61.015 0.479 RESID 54 (I): CB 37.304 37.304 35.307 1.997 RESID 54 (I): H 7.934 7.934 7.844 0.090 RESID 55 (N): N 121.388 121.388 124.055 -2.667 RESID 55 (N): C 175.159 175.159 175.406 -0.247 RESID 55 (N): CA 52.646 52.646 52.880 -0.234 RESID 55 (N): CB 37.783 37.783 40.903 -3.120 RESID 55 (N): H 8.340 8.340 8.000 0.340 RESID 56 (G): N 108.575 108.575 107.642 0.933 RESID 56 (G): C 173.083 173.083 173.552 -0.469 RESID 56 (G): CA 44.393 44.393 44.512 -0.119 RESID 56 (G): H 8.135 8.135 8.555 -0.420 RESID 57 (N): N 118.964 118.964 118.755 0.209 RESID 57 (N): CA 58.115 58.115 53.303 4.812 RESID 57 (N): CB 37.828 37.828 38.673 -0.846 RESID 57 (N): H 8.023 8.023 8.110 -0.087 RESID 59 (S): N 114.720 114.720 113.933 0.787 RESID 59 (S): C 174.182 174.182 174.133 0.049 RESID 59 (S): CA 58.217 58.217 57.914 0.303 RESID 59 (S): CB 62.133 62.133 64.248 -2.115 RESID 59 (S): H 8.196 8.196 8.656 -0.460 RESID 60 (W): N 121.715 121.715 120.097 1.618 RESID 60 (W): C 177.557 177.557 174.321 3.236 RESID 60 (W): CA 56.482 56.482 57.250 -0.768 RESID 60 (W): CB 28.274 28.274 28.061 0.214 RESID 60 (W): H 7.739 7.739 8.156 -0.417 RESID 61 (H): N 126.423 126.423 119.521 6.902 RESID 61 (H): C 177.557 177.557 175.531 2.026 RESID 61 (H): CA 56.379 56.379 56.389 -0.010 RESID 61 (H): CB 30.032 30.032 30.473 -0.441 RESID 61 (H): H 7.861 7.861 8.092 -0.231 RESID 62 (L): N 122.945 122.945 119.038 3.907 RESID 62 (L): C 176.717 176.717 175.833 0.884 RESID 62 (L): CA 53.982 53.982 53.788 0.194 RESID 62 (L): CB 40.477 40.477 41.376 -0.899 RESID 62 (L): H 7.807 7.807 7.854 -0.047 RESID 63 (A): N 123.850 123.850 122.915 0.935 RESID 63 (A): C 179.954 179.954 176.201 3.753 RESID 63 (A): CA 51.448 51.448 53.543 -2.095 RESID 63 (A): CB 17.383 17.383 18.668 -1.285 RESID 63 (A): H 8.086 8.086 7.817 0.269 RESID 64 (D): N 118.641 118.641 117.364 1.277 RESID 64 (D): C 175.601 175.601 175.649 -0.048 RESID 64 (D): CA 53.366 53.366 53.962 -0.596 RESID 64 (D): CB 39.941 39.941 40.731 -0.790 RESID 64 (D): H 8.100 8.100 8.448 -0.348 RESID 65 (S): N 116.272 116.272 115.480 0.792 RESID 65 (S): CA 55.443 55.443 55.326 0.117 RESID 65 (S): CB 62.396 62.396 64.847 -2.451 RESID 65 (S): H 7.990 7.990 7.693 0.297 RESID 67 (A): N 123.345 123.345 121.678 1.667 RESID 67 (A): C 175.914 175.914 178.218 -2.304 RESID 67 (A): CA 51.528 51.528 51.728 -0.200 RESID 67 (A): CB 17.566 17.566 18.489 -0.923 RESID 67 (A): H 8.169 8.169 7.886 0.283 RESID 68 (V): N 118.753 118.753 120.118 -1.365 RESID 68 (V): CA 61.037 61.037 63.700 -2.663 RESID 68 (V): CB 31.310 31.310 31.788 -0.478 RESID 68 (V): H 7.909 7.909 8.227 -0.318 RESID 69 (N): N 121.462 121.462 116.173 5.289 RESID 69 (N): C 175.399 175.399 175.030 0.369 RESID 69 (N): CA 52.726 52.726 54.146 -1.420 RESID 69 (N): CB 37.783 37.783 38.898 -1.115 RESID 69 (N): H 8.369 8.369 8.375 -0.006 RESID 70 (G): N 109.223 109.223 106.765 2.458 RESID 70 (G): C 177.057 177.057 173.803 3.254 RESID 70 (G): CA 44.553 44.553 44.364 0.189 RESID 70 (G): H 8.248 8.248 7.984 0.264 RESID 71 (A): N 123.297 123.297 126.438 -3.141 RESID 71 (A): C 175.459 175.459 178.575 -3.116 RESID 71 (A): CA 51.767 51.767 53.570 -1.803 RESID 71 (A): CB 17.543 17.543 19.238 -1.695 RESID 71 (A): H 8.065 8.065 8.774 -0.709 RESID 72 (T): N 112.143 112.143 113.733 -1.590 RESID 72 (T): C 174.999 174.999 174.746 0.253 RESID 72 (T): CA 61.094 61.094 61.632 -0.538 RESID 72 (T): CB 68.766 68.766 70.437 -1.671 RESID 72 (T): H 8.024 8.024 8.557 -0.533 RESID 73 (G): N 110.366 110.366 108.308 2.058 RESID 73 (G): C 177.297 177.297 175.113 2.184 RESID 73 (G): CA 44.473 44.473 45.179 -0.706 RESID 73 (G): H 8.227 8.227 8.410 -0.183 RESID 74 (H): N 117.513 117.513 121.845 -4.332 RESID 74 (H): C 177.414 177.414 177.421 -0.007 RESID 74 (H): CA 58.006 58.006 57.933 0.073 RESID 74 (H): CB 27.155 27.155 29.688 -2.533 RESID 74 (H): H 7.853 7.853 8.634 -0.781 RESID 75 (S): N 116.418 116.418 114.248 2.170 RESID 75 (S): C 175.832 175.832 175.999 -0.167 RESID 75 (S): CA 60.514 60.514 60.333 0.181 RESID 75 (S): CB 62.156 62.156 62.684 -0.527 RESID 75 (S): H 8.169 8.169 8.550 -0.381 RESID 76 (S): N 117.428 117.428 117.064 0.364 RESID 76 (S): C 176.360 176.360 174.300 2.060 RESID 76 (S): CA 60.398 60.398 59.866 0.532 RESID 76 (S): CB 61.676 61.676 63.549 -1.873 RESID 76 (S): H 8.253 8.253 7.573 0.680 RESID 77 (S): N 116.656 116.656 114.072 2.584 RESID 77 (S): C 174.420 174.420 174.042 0.378 RESID 77 (S): CA 58.160 58.160 58.110 0.050 RESID 77 (S): CB 62.156 62.156 62.342 -0.186 RESID 77 (S): H 8.240 8.240 7.599 0.641 RESID 78 (L): N 123.323 123.323 120.143 3.180 RESID 78 (L): C 176.960 176.960 176.794 0.166 RESID 78 (L): CA 54.484 54.484 55.713 -1.229 RESID 78 (L): CB 40.877 40.877 42.526 -1.649 RESID 78 (L): H 8.125 8.125 7.734 0.391 RESID 79 (D): N 120.229 120.229 120.116 0.113 RESID 79 (D): C 175.698 175.698 174.237 1.461 RESID 79 (D): CA 53.685 53.685 54.226 -0.541 RESID 79 (D): CB 40.260 40.260 41.881 -1.621 RESID 79 (D): H 8.080 8.080 9.167 -1.087 RESID 80 (A): N 124.162 124.162 126.993 -2.831 RESID 80 (A): C 174.240 174.240 176.514 -2.274 RESID 80 (A): CA 51.745 51.745 52.798 -1.053 RESID 80 (A): CB 17.783 17.783 20.597 -2.814 RESID 80 (A): H 8.021 8.021 8.312 -0.291 RESID 81 (R): N 119.064 119.064 122.653 -3.589 RESID 81 (R): C 175.961 175.961 175.314 0.647 RESID 81 (R): CA 60.398 60.398 56.778 3.620 RESID 81 (R): CB 31.390 31.390 31.017 0.373 RESID 81 (R): H 7.988 7.988 8.594 -0.606 RESID 82 (E): N 121.381 121.381 123.455 -2.074 RESID 82 (E): C 175.858 175.858 175.863 -0.005 RESID 82 (E): CA 55.843 55.843 57.108 -1.265 RESID 82 (E): CB 28.993 28.993 28.599 0.394 RESID 82 (E): H 8.269 8.269 8.643 -0.374 RESID 83 (V): N 122.576 122.576 120.453 2.123 RESID 83 (V): C 176.340 176.340 175.708 0.632 RESID 83 (V): CA 61.197 61.197 61.992 -0.795 RESID 83 (V): CB 29.392 29.392 32.238 -2.846 RESID 83 (V): H 8.664 8.664 8.119 0.545 RESID 84 (I): N 125.510 125.510 118.037 7.473 RESID 84 (I): CA 57.738 57.738 58.961 -1.223 RESID 84 (I): CB 37.121 37.121 37.986 -0.865 RESID 84 (I): H 8.282 8.282 7.986 0.296 RESID 86 (M): N 121.740 121.740 121.038 0.702 RESID 86 (M): C 174.882 174.882 175.631 -0.749 RESID 86 (M): CA 55.580 55.580 56.201 -0.621 RESID 86 (M): CB 28.890 28.890 32.973 -4.083 RESID 86 (M): H 8.264 8.264 8.739 -0.475 RESID 87 (A): N 124.732 124.732 121.393 3.339 RESID 87 (A): C 175.941 175.941 176.267 -0.326 RESID 87 (A): CA 49.850 49.850 52.568 -2.718 RESID 87 (A): CB 17.566 17.566 19.198 -1.633 RESID 87 (A): H 8.079 8.079 8.264 -0.185 RESID 88 (A): N 121.664 121.664 120.423 1.241 RESID 88 (A): C 177.523 177.523 177.131 0.392 RESID 88 (A): CA 56.151 56.151 52.761 3.389 RESID 88 (A): CB 17.463 17.463 18.830 -1.367 RESID 88 (A): H 7.951 7.951 7.571 0.380 RESID 89 (V): N 119.415 119.415 118.167 1.248 RESID 89 (V): C 176.857 176.857 175.528 1.329 RESID 89 (V): CA 61.836 61.836 63.620 -1.784 RESID 89 (V): CB 31.071 31.071 31.157 -0.086 RESID 89 (V): H 8.161 8.161 8.149 0.012 RESID 90 (K): N 121.221 121.221 116.859 4.362 RESID 90 (K): C 175.559 175.559 177.733 -2.174 RESID 90 (K): CA 56.083 56.083 57.070 -0.987 RESID 90 (K): CB 28.913 28.913 32.785 -3.872 RESID 90 (K): H 8.529 8.529 7.479 1.050 RESID 91 (Q): N 115.879 115.879 120.508 -4.629 RESID 91 (Q): C 176.950 176.950 177.745 -0.795 RESID 91 (Q): CA 57.921 57.921 59.277 -1.356 RESID 91 (Q): CB 27.235 27.235 28.625 -1.391 RESID 91 (Q): H 7.973 7.973 8.150 -0.177 RESID 92 (A): N 119.538 119.538 121.586 -2.048 RESID 92 (A): C 179.537 179.537 179.678 -0.141 RESID 92 (A): CA 54.245 54.245 55.072 -0.827 RESID 92 (A): CB 16.767 16.767 18.386 -1.619 RESID 92 (A): H 7.661 7.661 7.585 0.076 RESID 93 (L): N 120.236 120.236 117.235 3.001 RESID 93 (L): C 179.075 179.075 178.642 0.433 RESID 93 (L): CA 57.787 57.787 56.613 1.174 RESID 93 (L): CB 40.557 40.557 40.910 -0.353 RESID 93 (L): H 8.544 8.544 7.923 0.621 RESID 94 (R): N 118.361 118.361 119.109 -0.748 RESID 94 (R): C 178.396 178.396 179.136 -0.740 RESID 94 (R): CA 59.736 59.736 59.216 0.520 RESID 94 (R): CB 28.091 28.091 29.745 -1.654 RESID 94 (R): H 8.057 8.057 7.801 0.256 RESID 95 (E): N 115.851 115.851 119.560 -3.709 RESID 95 (E): C 179.794 179.794 178.461 1.333 RESID 95 (E): CA 58.217 58.217 59.281 -1.064 RESID 95 (E): CB 28.091 28.091 29.870 -1.779 RESID 95 (E): H 7.737 7.737 7.897 -0.160 RESID 96 (A): N 122.958 122.958 119.658 3.300 RESID 96 (A): C 181.313 181.313 179.797 1.516 RESID 96 (A): CA 54.302 54.302 54.686 -0.384 RESID 96 (A): CB 17.703 17.703 18.535 -0.832 RESID 96 (A): H 8.824 8.824 7.929 0.895 RESID 97 (G): N 108.363 108.363 106.403 1.960 RESID 97 (G): C 178.177 178.177 175.777 2.400 RESID 97 (G): CA 45.991 45.991 46.848 -0.857 RESID 97 (G): H 9.088 9.088 8.041 1.047 RESID 98 (D): N 122.197 122.197 122.683 -0.486 RESID 98 (D): C 178.715 178.715 177.856 0.859 RESID 98 (D): CA 57.019 57.019 57.504 -0.485 RESID 98 (D): CB 38.479 38.479 40.897 -2.418 RESID 98 (D): H 8.102 8.102 7.855 0.247 RESID 99 (E): N 120.103 120.103 119.902 0.201 RESID 99 (E): C 179.513 179.513 178.561 0.952 RESID 99 (E): CA 53.752 53.752 59.387 -5.635 RESID 99 (E): CB 28.491 28.491 29.810 -1.319 RESID 99 (E): H 8.115 8.115 7.946 0.169 RESID 100 (F): N 120.218 120.218 118.758 1.460 RESID 100 (F): C 178.618 178.618 178.053 0.565 RESID 100 (F): CA 57.460 57.460 61.881 -4.421 RESID 100 (F): CB 40.336 40.336 38.988 1.348 RESID 100 (F): H 8.535 8.535 8.026 0.509 RESID 101 (E): N 117.531 117.531 121.007 -3.476 RESID 101 (E): C 177.339 177.339 178.894 -1.555 RESID 101 (E): CA 57.601 57.601 59.545 -1.944 RESID 101 (E): CB 28.593 28.593 28.846 -0.254 RESID 101 (E): H 8.032 8.032 8.909 -0.877 RESID 102 (L): N 116.641 116.641 119.873 -3.232 RESID 102 (L): CA 56.588 56.588 57.835 -1.247 RESID 102 (L): CB 40.773 40.773 42.097 -1.324 RESID 102 (L): H 7.369 7.369 7.961 -0.592 RESID 103 (R): N 115.854 115.854 117.920 -2.066 RESID 103 (R): C 177.605 177.605 179.203 -1.598 RESID 103 (R): CA 58.987 58.987 58.966 0.021 RESID 103 (R): CB 31.150 31.150 31.101 0.049 RESID 103 (R): H 7.472 7.472 7.758 -0.286 RESID 104 (Y): N 119.078 119.078 119.527 -0.449 RESID 104 (Y): C 174.962 174.962 177.633 -2.671 RESID 104 (Y): CA 60.841 60.841 59.470 1.371 RESID 104 (Y): CB 36.628 36.628 37.863 -1.235 RESID 104 (Y): H 7.904 7.904 8.625 -0.721 RESID 105 (R): N 119.378 119.378 119.672 -0.294 RESID 105 (R): C 178.395 178.395 177.634 0.761 RESID 105 (R): CA 57.921 57.921 59.025 -1.103 RESID 105 (R): CB 27.794 27.794 29.914 -2.120 RESID 105 (R): H 7.195 7.195 8.325 -1.130 RESID 106 (R): N 118.875 118.875 117.724 1.151 RESID 106 (R): C 177.257 177.257 176.961 0.296 RESID 106 (R): CA 56.915 56.915 57.838 -0.923 RESID 106 (R): CB 27.554 27.554 30.602 -3.047 RESID 106 (R): H 8.452 8.452 7.567 0.885 RESID 107 (A): N 121.864 121.864 118.328 3.536 RESID 107 (A): C 175.701 175.701 176.847 -1.146 RESID 107 (A): CA 54.644 54.644 53.570 1.074 RESID 107 (A): CB 17.063 17.063 17.190 -0.127 RESID 107 (A): H 7.839 7.839 8.034 -0.195 RESID 108 (F): N 121.984 121.984 115.593 6.391 RESID 108 (F): C 174.982 174.982 175.917 -0.935 RESID 108 (F): CA 57.042 57.042 57.089 -0.047 RESID 108 (F): CB 39.838 39.838 40.138 -0.300 RESID 108 (F): H 8.392 8.392 8.074 0.318 RESID 109 (S): N 114.585 114.585 117.246 -2.661 RESID 109 (S): C 175.421 175.421 175.590 -0.169 RESID 109 (S): CA 55.044 55.044 57.937 -2.893 RESID 109 (S): CB 63.241 63.241 63.872 -0.631 RESID 109 (S): H 7.810 7.810 7.842 -0.032 RESID 110 (D): N 119.725 119.725 121.737 -2.012 RESID 110 (D): C 178.196 178.196 177.894 0.302 RESID 110 (D): CA 55.980 55.980 56.481 -0.501 RESID 110 (D): CB 37.840 37.840 40.364 -2.524 RESID 110 (D): H 8.380 8.380 8.520 -0.140 RESID 111 (L): N 120.827 120.827 120.464 0.363 RESID 111 (L): C 178.804 178.804 177.905 0.899 RESID 111 (L): CA 57.099 57.099 57.776 -0.677 RESID 111 (L): CB 40.797 40.797 41.009 -0.212 RESID 111 (L): H 7.783 7.783 7.819 -0.036 RESID 112 (T): N 109.101 109.101 114.354 -5.253 RESID 112 (T): C 177.157 177.157 177.053 0.104 RESID 112 (T): CA 64.690 64.690 66.774 -2.084 RESID 112 (T): CB 67.407 67.407 68.240 -0.833 RESID 112 (T): H 8.331 8.331 7.921 0.410 RESID 113 (S): N 115.811 115.811 116.092 -0.281 RESID 113 (S): C 175.319 175.319 175.622 -0.303 RESID 113 (S): CA 59.736 59.736 60.215 -0.479 RESID 113 (S): CB 62.213 62.213 62.938 -0.724 RESID 113 (S): H 7.645 7.645 7.776 -0.131 RESID 114 (Q): N 118.421 118.421 119.544 -1.123 RESID 114 (Q): C 175.978 175.978 176.797 -0.819 RESID 114 (Q): CA 56.459 56.459 57.364 -0.905 RESID 114 (Q): CB 28.011 28.011 29.708 -1.697 RESID 114 (Q): H 7.614 7.614 7.891 -0.277 RESID 115 (L): N 118.236 118.236 117.280 0.956 RESID 115 (L): C 176.198 176.198 177.533 -1.335 RESID 115 (L): CA 54.804 54.804 54.962 -0.158 RESID 115 (L): CB 42.555 42.555 43.789 -1.234 RESID 115 (L): H 7.383 7.383 8.268 -0.885 RESID 116 (H): N 119.694 119.694 116.562 3.132 RESID 116 (H): C 174.122 174.122 175.729 -1.607 RESID 116 (H): CA 56.379 56.379 59.291 -2.912 RESID 116 (H): CB 28.251 28.251 29.207 -0.956 RESID 116 (H): H 8.158 8.158 8.324 -0.166 RESID 117 (I): N 122.347 122.347 116.201 6.146 RESID 117 (I): C 176.377 176.377 175.569 0.808 RESID 117 (I): CA 60.717 60.717 62.176 -1.459 RESID 117 (I): CB 37.224 37.224 34.329 2.895 RESID 117 (I): H 8.658 8.658 8.414 0.244 RESID 118 (T): N 115.798 115.798 112.271 3.527 RESID 118 (T): CA 57.921 57.921 61.305 -3.384 RESID 118 (T): CB 63.434 63.434 68.472 -5.038 RESID 118 (T): H 8.227 8.227 7.783 0.444 RESID 120 (G): N 109.574 109.574 114.230 -4.656 RESID 120 (G): C 180.495 180.495 175.189 5.306 RESID 120 (G): CA 44.393 44.393 44.685 -0.292 RESID 120 (G): H 8.429 8.429 8.194 0.235 RESID 121 (T): N 113.419 113.419 116.200 -2.781 RESID 121 (T): C 178.096 178.096 175.570 2.526 RESID 121 (T): CA 62.041 62.041 65.478 -3.437 RESID 121 (T): CB 63.994 63.994 69.145 -5.151 RESID 121 (T): H 7.774 7.774 8.004 -0.230 RESID 122 (A): N 121.876 121.876 123.440 -1.564 RESID 122 (A): C 177.397 177.397 178.863 -1.466 RESID 122 (A): CA 52.624 52.624 54.812 -2.188 RESID 122 (A): CB 18.525 18.525 17.489 1.036 RESID 122 (A): H 7.944 7.944 8.257 -0.312 RESID 123 (Y): N 120.931 120.931 119.444 1.487 RESID 123 (Y): C 176.060 176.060 177.570 -1.510 RESID 123 (Y): CA 60.055 60.055 60.419 -0.364 RESID 123 (Y): CB 36.482 36.482 37.683 -1.201 RESID 123 (Y): H 8.748 8.748 8.638 0.110 RESID 124 (Q): N 115.002 115.002 121.544 -6.542 RESID 124 (Q): C 178.098 178.098 177.919 0.179 RESID 124 (Q): CA 58.640 58.640 59.104 -0.464 RESID 124 (Q): CB 26.516 26.516 27.863 -1.347 RESID 124 (Q): H 8.454 8.454 7.516 0.938 RESID 125 (S): N 114.135 114.135 113.202 0.933 RESID 125 (S): C 179.557 179.557 176.178 3.379 RESID 125 (S): CA 61.357 61.357 60.061 1.296 RESID 125 (S): CB 61.357 61.357 63.521 -2.164 RESID 125 (S): H 7.283 7.283 8.342 -1.059 RESID 126 (F): N 113.327 113.327 123.117 -9.790 RESID 126 (F): C 174.879 174.879 177.209 -2.330 RESID 126 (F): CA 61.117 61.117 61.491 -0.374 RESID 126 (F): CB 37.703 37.703 38.921 -1.218 RESID 126 (F): H 6.606 6.606 7.752 -1.146 RESID 127 (E): N 119.398 119.398 118.487 0.911 RESID 127 (E): C 176.857 176.857 179.375 -2.518 RESID 127 (E): CA 58.058 58.058 60.020 -1.962 RESID 127 (E): CB 28.890 28.890 29.415 -0.525 RESID 127 (E): H 8.546 8.546 8.582 -0.036 RESID 128 (Q): N 114.754 114.754 119.103 -4.349 RESID 128 (Q): C 178.356 178.356 178.747 -0.391 RESID 128 (Q): CA 58.080 58.080 58.858 -0.777 RESID 128 (Q): CB 26.995 26.995 29.069 -2.074 RESID 128 (Q): H 7.525 7.525 7.731 -0.206 RESID 129 (V): N 118.194 118.194 120.671 -2.477 RESID 129 (V): C 177.756 177.756 178.064 -0.308 RESID 129 (V): CA 65.090 65.090 66.873 -1.783 RESID 129 (V): CB 30.249 30.249 31.376 -1.127 RESID 129 (V): H 7.036 7.036 7.938 -0.902 RESID 130 (V): N 119.459 119.459 118.511 0.948 RESID 130 (V): C 177.714 177.714 177.720 -0.006 RESID 130 (V): CA 65.409 65.409 66.070 -0.661 RESID 130 (V): CB 29.472 29.472 31.008 -1.536 RESID 130 (V): H 7.831 7.831 8.444 -0.613 RESID 131 (N): N 117.212 117.212 117.664 -0.452 RESID 131 (N): C 178.775 178.775 177.320 1.455 RESID 131 (N): CA 54.644 54.644 56.284 -1.640 RESID 131 (N): CB 36.265 36.265 38.493 -2.228 RESID 131 (N): H 8.374 8.374 7.992 0.382 RESID 132 (E): N 118.393 118.393 120.042 -1.649 RESID 132 (E): C 179.097 179.097 179.012 0.085 RESID 132 (E): CA 57.978 57.978 59.205 -1.227 RESID 132 (E): CB 27.372 27.372 29.451 -2.079 RESID 132 (E): H 7.226 7.226 7.905 -0.679 RESID 133 (L): N 120.835 120.835 117.163 3.672 RESID 133 (L): C 178.016 178.016 178.498 -0.482 RESID 133 (L): CA 56.802 56.802 57.299 -0.497 RESID 133 (L): CB 39.781 39.781 41.867 -2.086 RESID 133 (L): H 7.467 7.467 7.330 0.137 RESID 134 (F): N 112.847 112.847 120.345 -7.498 RESID 134 (F): C 176.258 176.258 176.555 -0.297 RESID 134 (F): CA 56.539 56.539 57.230 -0.691 RESID 134 (F): CB 37.863 37.863 39.016 -1.153 RESID 134 (F): H 6.926 6.926 7.708 -0.782 RESID 135 (R): N 123.664 123.664 118.237 5.427 RESID 135 (R): C 176.957 176.957 176.783 0.174 RESID 135 (R): CA 58.937 58.937 58.619 0.318 RESID 135 (R): CB 28.011 28.011 30.041 -2.030 RESID 135 (R): H 7.144 7.144 7.791 -0.647 RESID 136 (D): N 116.448 116.448 114.650 1.798 RESID 136 (D): C 175.339 175.339 176.371 -1.032 RESID 136 (D): CA 53.343 53.343 53.262 0.081 RESID 136 (D): CB 39.598 39.598 42.042 -2.444 RESID 136 (D): H 8.607 8.607 7.595 1.012 RESID 137 (G): N 108.506 108.506 108.957 -0.451 RESID 137 (G): C 172.324 172.324 174.384 -2.060 RESID 137 (G): CA 42.795 42.795 46.215 -3.420 RESID 137 (G): H 7.468 7.468 7.436 0.032 RESID 138 (V): N 120.519 120.519 123.124 -2.605 RESID 138 (V): C 174.160 174.160 173.919 0.241 RESID 138 (V): CA 61.893 61.893 61.259 0.634 RESID 138 (V): CB 30.808 30.808 31.055 -0.247 RESID 138 (V): H 8.181 8.181 7.639 0.542 RESID 139 (N): N 115.573 115.573 121.682 -6.109 RESID 139 (N): C 174.959 174.959 176.223 -1.264 RESID 139 (N): CA 51.025 51.025 52.744 -1.719 RESID 139 (N): CB 38.639 38.639 39.325 -0.686 RESID 139 (N): H 6.261 6.261 8.044 -1.783 RESID 140 (W): N 118.231 118.231 126.475 -8.244 RESID 140 (W): C 177.976 177.976 177.927 0.049 RESID 140 (W): CA 60.135 60.135 57.933 2.202 RESID 140 (W): CB 29.609 29.609 28.742 0.867 RESID 140 (W): H 8.413 8.413 8.312 0.101 RESID 141 (G): N 106.238 106.238 106.591 -0.353 RESID 141 (G): C 177.297 177.297 175.797 1.500 RESID 141 (G): CA 46.471 46.471 46.158 0.313 RESID 141 (G): H 8.494 8.494 8.550 -0.056 RESID 142 (R): N 121.156 121.156 121.809 -0.653 RESID 142 (R): C 177.457 177.457 178.499 -1.042 RESID 142 (R): CA 57.498 57.498 57.995 -0.497 RESID 142 (R): CB 29.609 29.609 29.831 -0.222 RESID 142 (R): H 8.104 8.104 7.322 0.782 RESID 143 (I): N 120.888 120.888 120.399 0.489 RESID 143 (I): C 177.756 177.756 177.189 0.567 RESID 143 (I): CA 65.889 65.889 65.187 0.702 RESID 143 (I): CB 35.603 35.603 38.249 -2.646 RESID 143 (I): H 7.696 7.696 8.729 -1.032 RESID 144 (V): N 120.958 120.958 118.431 2.527 RESID 144 (V): C 177.557 177.557 177.690 -0.133 RESID 144 (V): CA 67.088 67.088 65.393 1.695 RESID 144 (V): CB 30.089 30.089 30.998 -0.909 RESID 144 (V): H 8.229 8.229 7.660 0.569 RESID 145 (A): N 121.229 121.229 122.699 -1.470 RESID 145 (A): C 177.999 177.999 179.724 -1.725 RESID 145 (A): CA 54.062 54.062 54.482 -0.420 RESID 145 (A): CB 16.983 16.983 18.346 -1.363 RESID 145 (A): H 7.579 7.579 7.411 0.168 RESID 146 (F): N 119.338 119.338 121.220 -1.882 RESID 146 (F): C 179.432 179.432 176.439 2.993 RESID 146 (F): CA 61.169 61.169 59.866 1.303 RESID 146 (F): CB 37.863 37.863 38.875 -1.012 RESID 146 (F): H 7.985 7.985 8.639 -0.654 RESID 147 (F): N 119.900 119.900 119.564 0.336 RESID 147 (F): C 177.399 177.399 175.817 1.582 RESID 147 (F): CA 59.119 59.119 60.455 -1.335 RESID 147 (F): CB 39.438 39.438 37.626 1.812 RESID 147 (F): H 7.824 7.824 7.760 0.064 RESID 148 (S): N 114.725 114.725 114.059 0.666 RESID 148 (S): C 177.357 177.357 176.122 1.235 RESID 148 (S): CA 63.115 63.115 61.196 1.919 RESID 148 (S): CB 61.893 61.893 62.545 -0.652 RESID 148 (S): H 8.423 8.423 7.581 0.842 RESID 149 (F): N 124.361 124.361 120.703 3.658 RESID 149 (F): C 176.338 176.338 176.727 -0.389 RESID 149 (F): CA 59.336 59.336 59.857 -0.521 RESID 149 (F): CB 37.281 37.281 39.388 -2.107 RESID 149 (F): H 9.097 9.097 7.560 1.537 RESID 150 (G): N 105.935 105.935 104.155 1.780 RESID 150 (G): C 176.398 176.398 173.780 2.618 RESID 150 (G): CA 47.030 47.030 44.474 2.556 RESID 150 (G): H 7.937 7.937 8.077 -0.140 RESID 151 (G): N 107.449 107.449 106.910 0.539 RESID 151 (G): C 174.300 174.300 174.941 -0.641 RESID 151 (G): CA 46.950 46.950 45.311 1.639 RESID 151 (G): H 8.803 8.803 7.478 1.325 RESID 152 (A): N 124.384 124.384 125.263 -0.879 RESID 152 (A): C 177.636 177.636 178.656 -1.020 RESID 152 (A): CA 54.142 54.142 54.345 -0.203 RESID 152 (A): CB 17.063 17.063 18.211 -1.148 RESID 152 (A): H 8.232 8.232 7.352 0.880 RESID 153 (L): N 118.871 118.871 118.088 0.783 RESID 153 (L): C 179.937 179.937 178.500 1.437 RESID 153 (L): CA 56.588 56.588 57.219 -0.631 RESID 153 (L): CB 40.660 40.660 41.362 -0.702 RESID 153 (L): H 8.159 8.159 7.844 0.315 RESID 154 (C): N 118.554 118.554 117.146 1.408 RESID 154 (C): C 177.332 177.332 177.098 0.234 RESID 154 (C): CA 60.296 60.296 62.866 -2.570 RESID 154 (C): CB 25.237 25.237 26.861 -1.625 RESID 154 (C): H 8.049 8.049 8.192 -0.143 RESID 155 (V): N 118.474 118.474 120.460 -1.986 RESID 155 (V): C 175.723 175.723 178.453 -2.730 RESID 155 (V): CA 66.129 66.129 65.909 0.219 RESID 155 (V): CB 30.728 30.728 31.181 -0.453 RESID 155 (V): H 8.016 8.016 7.332 0.684 RESID 156 (E): N 119.114 119.114 120.866 -1.752 RESID 156 (E): C 178.036 178.036 178.475 -0.439 RESID 156 (E): CA 61.278 61.278 59.206 2.072 RESID 156 (E): CB 27.452 27.452 29.562 -2.110 RESID 156 (E): H 8.025 8.025 7.632 0.393 RESID 157 (S): N 113.391 113.391 115.064 -1.673 RESID 157 (S): C 175.299 175.299 176.714 -1.415 RESID 157 (S): CA 62.373 62.373 61.351 1.022 RESID 157 (S): CB 60.854 60.854 63.048 -2.194 RESID 157 (S): H 7.629 7.629 8.406 -0.777 RESID 158 (V): N 120.493 120.493 119.126 1.367 RESID 158 (V): C 173.977 173.977 178.049 -4.072 RESID 158 (V): CA 65.729 65.729 66.609 -0.880 RESID 158 (V): CB 29.609 29.609 30.995 -1.386 RESID 158 (V): H 7.374 7.374 7.606 -0.232 RESID 159 (D): N 123.215 123.215 119.425 3.790 RESID 159 (D): C 177.696 177.696 177.273 0.423 RESID 159 (D): CA 56.619 56.619 56.491 0.128 RESID 159 (D): CB 39.918 39.918 40.436 -0.518 RESID 159 (D): H 8.309 8.309 7.642 0.667 RESID 160 (K): N 115.648 115.648 117.451 -1.803 RESID 160 (K): C 174.839 174.839 175.308 -0.469 RESID 160 (K): CA 55.101 55.101 56.143 -1.042 RESID 160 (K): CB 30.488 30.488 33.466 -2.978 RESID 160 (K): H 7.541 7.541 7.402 0.139 RESID 161 (E): N 113.911 113.911 118.439 -4.528 RESID 161 (E): C 175.781 175.781 175.075 0.706 RESID 161 (E): CA 56.779 56.779 57.590 -0.811 RESID 161 (E): CB 25.054 25.054 27.905 -2.851 RESID 161 (E): H 7.842 7.842 7.666 0.176 RESID 162 (M): N 118.882 118.882 121.242 -2.360 RESID 162 (M): C 176.597 176.597 174.918 1.679 RESID 162 (M): CA 52.646 52.646 56.067 -3.421 RESID 162 (M): CB 30.488 30.488 33.544 -3.056 RESID 162 (M): H 8.420 8.420 7.967 0.453 RESID 163 (Q): N 119.366 119.366 116.891 2.475 RESID 163 (Q): C 177.397 177.397 175.761 1.636 RESID 163 (Q): CA 59.176 59.176 57.049 2.127 RESID 163 (Q): CB 26.093 26.093 28.097 -2.004 RESID 163 (Q): H 8.615 8.615 8.216 0.399 RESID 164 (V): N 116.957 116.957 117.330 -0.373 RESID 164 (V): C 175.459 175.459 175.802 -0.343 RESID 164 (V): CA 62.852 62.852 63.720 -0.868 RESID 164 (V): CB 30.089 30.089 31.465 -1.375 RESID 164 (V): H 7.938 7.938 8.348 -0.410 RESID 165 (L): N 117.124 117.124 118.924 -1.800 RESID 165 (L): C 177.714 177.714 178.337 -0.623 RESID 165 (L): CA 55.683 55.683 56.467 -0.784 RESID 165 (L): CB 39.678 39.678 42.341 -2.663 RESID 165 (L): H 7.741 7.741 7.557 0.184 RESID 166 (V): N 119.434 119.434 120.063 -0.629 RESID 166 (V): C 176.817 176.817 177.729 -0.912 RESID 166 (V): CA 66.848 66.848 66.230 0.618 RESID 166 (V): CB 29.370 29.370 31.082 -1.712 RESID 166 (V): H 7.342 7.342 7.774 -0.432 RESID 167 (S): N 110.775 110.775 114.223 -3.448 RESID 167 (S): C 176.737 176.737 176.491 0.246 RESID 167 (S): CA 60.215 60.215 60.953 -0.737 RESID 167 (S): CB 61.654 61.654 63.009 -1.355 RESID 167 (S): H 8.099 8.099 7.729 0.370 RESID 168 (R): N 122.916 122.916 122.268 0.648 RESID 168 (R): C 175.439 175.439 178.551 -3.112 RESID 168 (R): CA 60.615 60.615 58.965 1.650 RESID 168 (R): CB 28.011 28.011 29.820 -1.808 RESID 168 (R): H 6.596 6.596 7.690 -1.094 RESID 169 (I): N 118.335 118.335 119.553 -1.218 RESID 169 (I): C 177.779 177.779 177.837 -0.058 RESID 169 (I): CA 64.131 64.131 65.485 -1.354 RESID 169 (I): CB 36.961 36.961 37.951 -0.990 RESID 169 (I): H 7.928 7.928 8.240 -0.312 RESID 170 (A): N 119.271 119.271 122.271 -3.000 RESID 170 (A): C 179.195 179.195 179.287 -0.092 RESID 170 (A): CA 53.902 53.902 55.394 -1.492 RESID 170 (A): CB 16.824 16.824 18.162 -1.338 RESID 170 (A): H 7.672 7.672 8.124 -0.452 RESID 171 (A): N 120.393 120.393 121.210 -0.817 RESID 171 (A): C 180.833 180.833 179.522 1.311 RESID 171 (A): CA 54.142 54.142 55.144 -1.002 RESID 171 (A): CB 16.504 16.504 18.757 -2.253 RESID 171 (A): H 7.258 7.258 8.316 -1.058 RESID 172 (W): N 121.501 121.501 119.329 2.172 RESID 172 (W): C 179.350 179.350 178.548 0.802 RESID 172 (W): CA 57.019 57.019 59.576 -2.557 RESID 172 (W): CB 27.292 27.292 29.184 -1.892 RESID 172 (W): H 8.936 8.936 8.439 0.497 RESID 173 (M): N 117.211 117.211 120.079 -2.868 RESID 173 (M): C 176.158 176.158 178.377 -2.219 RESID 173 (M): CA 60.238 60.238 60.102 0.136 RESID 173 (M): CB 28.833 28.833 33.138 -4.304 RESID 173 (M): H 8.885 8.885 8.948 -0.063 RESID 174 (A): N 120.901 120.901 119.267 1.634 RESID 174 (A): C 178.875 178.875 179.318 -0.443 RESID 174 (A): CA 54.861 54.861 54.850 0.011 RESID 174 (A): CB 16.687 16.687 18.336 -1.649 RESID 174 (A): H 8.206 8.206 8.085 0.121 RESID 175 (T): N 116.591 116.591 115.416 1.175 RESID 175 (T): C 174.782 174.782 176.419 -1.637 RESID 175 (T): CA 66.209 66.209 66.943 -0.734 RESID 175 (T): CB 68.046 68.046 69.293 -1.247 RESID 175 (T): H 8.530 8.530 7.628 0.902 RESID 176 (Y): N 123.375 123.375 121.642 1.733 RESID 176 (Y): C 179.255 179.255 178.122 1.133 RESID 176 (Y): CA 62.373 62.373 61.703 0.670 RESID 176 (Y): CB 37.863 37.863 38.506 -0.643 RESID 176 (Y): H 8.822 8.822 8.624 0.198 RESID 177 (L): N 119.511 119.511 119.789 -0.278 RESID 177 (L): C 177.979 177.979 178.726 -0.747 RESID 177 (L): CA 58.457 58.457 58.893 -0.436 RESID 177 (L): CB 41.276 41.276 42.105 -0.829 RESID 177 (L): H 8.759 8.759 8.825 -0.066 RESID 178 (N): N 117.233 117.233 114.823 2.410 RESID 178 (N): C 176.021 176.021 175.910 0.111 RESID 178 (N): CA 55.843 55.843 55.043 0.800 RESID 178 (N): CB 38.103 38.103 38.521 -0.418 RESID 178 (N): H 8.333 8.333 7.779 0.554 RESID 179 (D): N 115.264 115.264 116.830 -1.566 RESID 179 (D): C 177.557 177.557 175.829 1.728 RESID 179 (D): CA 55.900 55.900 54.338 1.562 RESID 179 (D): CB 39.279 39.279 41.021 -1.742 RESID 179 (D): H 8.451 8.451 8.033 0.418 RESID 180 (H): N 111.728 111.728 115.609 -3.881 RESID 180 (H): C 175.479 175.479 175.055 0.424 RESID 180 (H): CA 55.421 55.421 56.087 -0.666 RESID 180 (H): CB 29.609 29.609 32.554 -2.946 RESID 180 (H): H 8.073 8.073 7.706 0.367 RESID 181 (L): N 116.833 116.833 121.024 -4.191 RESID 181 (L): C 176.160 176.160 177.289 -1.129 RESID 181 (L): CA 55.021 55.021 53.912 1.109 RESID 181 (L): CB 41.756 41.756 42.300 -0.544 RESID 181 (L): H 7.183 7.183 7.995 -0.812 RESID 182 (E): N 121.364 121.364 122.536 -1.172 RESID 182 (E): CA 61.014 61.014 60.910 0.104 RESID 182 (E): CB 25.956 25.956 27.402 -1.446 RESID 182 (E): H 8.596 8.596 8.635 -0.039 RESID 184 (W): N 117.804 117.804 118.542 -0.738 RESID 184 (W): C 179.217 179.217 178.603 0.614 RESID 184 (W): CA 65.672 65.672 59.036 6.636 RESID 184 (W): CB 29.073 29.073 29.970 -0.897 RESID 184 (W): H 7.070 7.070 8.042 -0.972 RESID 185 (I): N 121.825 121.825 118.918 2.907 RESID 185 (I): C 178.655 178.655 178.057 0.598 RESID 185 (I): CA 65.272 65.272 65.313 -0.041 RESID 185 (I): CB 35.945 35.945 38.006 -2.061 RESID 185 (I): H 8.396 8.396 8.177 0.219 RESID 186 (Q): N 116.489 116.489 119.287 -2.798 RESID 186 (Q): C 179.035 179.035 177.941 1.094 RESID 186 (Q): CA 57.818 57.818 59.315 -1.497 RESID 186 (Q): CB 26.813 26.813 28.652 -1.839 RESID 186 (Q): H 8.374 8.374 8.597 -0.223 RESID 187 (E): N 118.764 118.764 118.214 0.550 RESID 187 (E): C 176.458 176.458 178.309 -1.851 RESID 187 (E): CA 57.019 57.019 58.341 -1.322 RESID 187 (E): CB 28.411 28.411 29.561 -1.150 RESID 187 (E): H 7.515 7.515 7.734 -0.219 RESID 188 (N): N 116.561 116.561 114.585 1.976 RESID 188 (N): C 173.620 173.620 175.345 -1.725 RESID 188 (N): CA 52.863 52.863 54.833 -1.970 RESID 188 (N): CB 36.721 36.721 38.910 -2.189 RESID 188 (N): H 7.092 7.092 7.650 -0.558 RESID 189 (G): N 104.897 104.897 103.359 1.538 RESID 189 (G): C 175.658 175.658 173.957 1.701 RESID 189 (G): CA 44.792 44.792 44.769 0.023 RESID 189 (G): H 7.339 7.339 7.290 0.049 RESID 190 (G): N 108.292 108.292 107.303 0.989 RESID 190 (G): C 173.021 173.021 174.876 -1.855 RESID 190 (G): CA 43.354 43.354 44.533 -1.179 RESID 190 (G): H 8.462 8.462 8.036 0.426 RESID 191 (W): N 118.031 118.031 123.119 -5.088 RESID 191 (W): C 178.136 178.136 177.064 1.072 RESID 191 (W): CA 59.416 59.416 61.056 -1.640 RESID 191 (W): CB 28.650 28.650 29.564 -0.913 RESID 191 (W): H 8.673 8.673 8.904 -0.231 RESID 192 (D): N 117.298 117.298 116.443 0.855 RESID 192 (D): C 179.058 179.058 178.053 1.005 RESID 192 (D): CA 56.859 56.859 57.619 -0.760 RESID 192 (D): CB 39.279 39.279 39.494 -0.215 RESID 192 (D): H 8.846 8.846 8.765 0.081 RESID 193 (T): N 116.061 116.061 116.521 -0.460 RESID 193 (T): C 174.979 174.979 176.360 -1.381 RESID 193 (T): CA 65.649 65.649 65.582 0.067 RESID 193 (T): CB 67.327 67.327 68.848 -1.521 RESID 193 (T): H 7.431 7.431 7.310 0.121 RESID 194 (F): N 121.789 121.789 123.090 -1.301 RESID 194 (F): C 176.418 176.418 176.590 -0.172 RESID 194 (F): CA 61.014 61.014 60.330 0.684 RESID 194 (F): CB 36.881 36.881 38.260 -1.379 RESID 194 (F): H 6.527 6.527 8.510 -1.983 RESID 195 (V): N 116.988 116.988 118.401 -1.413 RESID 195 (V): C 178.078 178.078 177.850 0.228 RESID 195 (V): CA 65.752 65.752 64.716 1.036 RESID 195 (V): CB 30.488 30.488 30.416 0.072 RESID 195 (V): H 7.747 7.747 7.827 -0.080 RESID 196 (E): N 120.171 120.171 120.915 -0.744 RESID 196 (E): C 177.976 177.976 179.119 -1.143 RESID 196 (E): CA 58.320 58.320 59.897 -1.577 RESID 196 (E): CB 28.673 28.673 29.335 -0.662 RESID 196 (E): H 7.497 7.497 7.614 -0.117 RESID 197 (L): N 117.210 117.210 117.617 -0.407 RESID 197 (L): C 178.376 178.376 178.336 0.040 RESID 197 (L): CA 55.900 55.900 57.967 -2.067 RESID 197 (L): CB 42.395 42.395 41.602 0.793 RESID 197 (L): H 7.626 7.626 7.614 0.012 RESID 198 (Y): N 115.681 115.681 121.218 -5.537 RESID 198 (Y): C 176.577 176.577 176.896 -0.319 RESID 198 (Y): CA 58.377 58.377 59.250 -0.873 RESID 198 (Y): CB 37.521 37.521 38.314 -0.793 RESID 198 (Y): H 8.081 8.081 7.944 0.137 RESID 199 (G): N 108.201 108.201 104.355 3.846 RESID 199 (G): C 173.640 173.640 173.788 -0.148 RESID 199 (G): CA 44.553 44.553 44.420 0.133 RESID 199 (G): H 8.032 8.032 8.020 0.012 RESID 200 (N): N 118.385 118.385 117.773 0.612 RESID 200 (N): C 175.081 175.081 175.110 -0.029 RESID 200 (N): CA 52.784 52.784 54.142 -1.358 RESID 200 (N): CB 37.441 37.441 37.444 -0.003 RESID 200 (N): H 8.300 8.300 7.684 0.616 RESID 201 (N): N 118.772 118.772 117.774 0.998 RESID 201 (N): C 175.239 175.239 175.310 -0.071 RESID 201 (N): CA 55.660 55.660 54.687 0.973 RESID 201 (N): CB 37.441 37.441 38.762 -1.321 RESID 201 (N): H 8.351 8.351 8.237 0.114 RESID 202 (A): N 123.312 123.312 121.557 1.755 RESID 202 (A): C 178.056 178.056 177.757 0.299 RESID 202 (A): CA 52.384 52.384 51.981 0.403 RESID 202 (A): CB 17.543 17.543 17.714 -0.171 RESID 202 (A): H 8.096 8.096 7.515 0.581 RESID 203 (A): N 121.596 121.596 121.833 -0.237 RESID 203 (A): C 178.056 178.056 177.557 0.499 RESID 203 (A): CA 52.224 52.224 52.540 -0.316 RESID 203 (A): CB 17.303 17.303 18.547 -1.244 RESID 203 (A): H 8.048 8.048 7.883 0.165 RESID 204 (A): N 122.138 122.138 119.963 2.175 RESID 204 (A): C 178.516 178.516 177.410 1.106 RESID 204 (A): CA 52.384 52.384 52.340 0.044 RESID 204 (A): CB 17.303 17.303 17.047 0.256 RESID 204 (A): H 7.948 7.948 8.264 -0.316 RESID 205 (E): N 118.578 118.578 118.907 -0.329 RESID 205 (E): C 177.137 177.137 176.570 0.567 RESID 205 (E): CA 56.699 56.699 58.499 -1.800 RESID 205 (E): CB 28.411 28.411 30.159 -1.748 RESID 205 (E): H 8.204 8.204 8.735 -0.531 RESID 206 (S): N 115.312 115.312 112.189 3.123 RESID 206 (S): C 174.719 174.719 174.160 0.559 RESID 206 (S): CA 58.377 58.377 58.073 0.304 RESID 206 (S): CB 62.373 62.373 64.037 -1.664 RESID 206 (S): H 8.045 8.045 7.915 0.130 RESID 207 (R): N 121.799 121.799 122.134 -0.335 RESID 207 (R): C 175.978 175.978 176.328 -0.350 RESID 207 (R): CA 55.740 55.740 56.270 -0.530 RESID 207 (R): CB 28.571 28.571 29.723 -1.152 RESID 207 (R): H 7.999 7.999 8.270 -0.271 RESID 208 (K): N 121.165 121.165 118.998 2.167 RESID 208 (K): C 177.157 177.157 177.497 -0.340 RESID 208 (K): CA 56.220 56.220 57.121 -0.901 RESID 208 (K): CB 31.128 31.128 33.092 -1.964 RESID 208 (K): H 8.164 8.164 8.282 -0.118 RESID 209 (G): N 109.505 109.505 107.285 2.220 RESID 209 (G): C 173.900 173.900 173.423 0.477 RESID 209 (G): CA 44.553 44.553 44.900 -0.347 RESID 209 (G): H 8.342 8.342 7.882 0.460 RESID 210 (Q): N 119.207 119.207 119.306 -0.099 RESID 210 (Q): C 176.877 176.877 174.995 1.882 RESID 210 (Q): CA 55.101 55.101 56.277 -1.176 RESID 210 (Q): CB 28.011 28.011 28.474 -0.463 RESID 210 (Q): H 8.060 8.060 8.175 -0.115 RESID 211 (E): N 121.150 121.150 118.864 2.286 RESID 211 (E): C 175.741 175.741 175.567 0.174 RESID 211 (E): CA 56.300 56.300 57.285 -0.985 RESID 211 (E): CB 28.913 28.913 29.325 -0.412 RESID 211 (E): H 8.517 8.517 8.673 -0.156 N HA C CA CB H RESID 4 (M): -2.525 ----- -0.684 -0.792 -4.005 -0.283 RESID 5 (S): -0.395 ----- -0.282 -1.888 -0.828 0.015 RESID 6 (Q): 3.795 ----- 1.004 -0.513 1.433 0.253 RESID 7 (S): 2.737 ----- 0.176 -5.257 -1.526 -0.550 RESID 8 (N): -0.405 ----- 0.207 -3.006 -1.169 -0.208 RESID 9 (R): -0.789 ----- -0.826 -0.713 1.149 -0.065 RESID 10 (E): -1.213 ----- 1.598 -2.254 -1.893 0.399 RESID 11 (L): -2.645 ----- 0.113 -1.147 -1.990 -0.349 RESID 12 (V): -1.375 ----- -1.108 -0.086 -1.120 -0.541 RESID 13 (V): 2.314 ----- 1.202 0.225 -2.142 0.420 RESID 14 (D): -1.688 ----- -1.357 0.607 1.262 0.218 RESID 15 (F): -1.027 ----- 0.149 2.315 -0.188 -0.286 RESID 16 (L): -4.359 ----- -3.567 -0.789 -0.677 0.840 RESID 17 (S): -1.546 ----- -0.259 0.736 -1.755 0.434 RESID 18 (Y): 1.437 ----- -0.041 -2.487 -2.083 -0.286 RESID 19 (K): -0.366 ----- 0.806 -2.549 -3.108 -0.220 RESID 20 (L): -0.837 ----- 0.825 0.432 -1.650 0.668 RESID 21 (S): 1.948 ----- 1.280 -1.057 -0.951 0.414 RESID 22 (Q): 2.670 ----- -0.225 -0.995 -1.973 -0.028 RESID 23 (K): 0.858 ----- -1.620 -3.973 -2.468 -1.199 RESID 24 (G): -4.827 ----- -0.959 -0.522 ----- -0.504 RESID 25 (Y): 1.305 ----- -0.114 0.622 1.109 0.040 RESID 26 (S): -2.141 ----- -1.060 -1.709 -0.114 0.354 RESID 27 (W): 3.071 ----- -3.503 -1.954 -0.664 0.288 RESID 28 (S): 2.439 ----- -3.406 5.772 -0.975 -0.455 RESID 29 (Q): 0.169 ----- 0.443 -3.428 -0.623 -0.738 RESID 30 (F): -2.342 ----- 0.772 -2.495 -3.417 -1.208 RESID 31 (S): -0.509 ----- -0.030 -2.194 -0.025 -1.028 RESID 32 (D): 5.294 ----- -0.503 -1.260 -1.228 0.049 RESID 33 (V): -0.989 ----- -0.297 -2.520 -0.106 -0.265 RESID 34 (E): 4.971 ----- 0.278 -2.652 0.598 -0.628 RESID 35 (E): 2.863 ----- -0.034 -0.120 -1.375 -0.093 RESID 36 (N): 1.826 ----- 0.108 -1.259 0.673 -0.073 RESID 37 (R): 4.128 ----- 0.183 0.675 -2.815 0.325 RESID 38 (T): 2.522 ----- -0.992 -2.223 -0.260 -0.064 RESID 39 (E): 0.560 ----- -0.108 -1.013 -1.048 0.447 RESID 40 (A): -3.429 ----- ----- -0.741 -1.486 -0.002 RESID 42 (E): 1.985 ----- -1.037 -0.079 -1.138 -0.179 RESID 43 (G): 2.256 ----- -0.214 -2.242 ----- -0.146 RESID 44 (T): 2.722 ----- 0.196 -0.761 -1.074 0.310 RESID 45 (E): 1.703 ----- 1.111 0.052 -0.199 -0.210 RESID 46 (S): 0.797 ----- 0.642 -1.029 -1.746 0.018 RESID 47 (E): 3.004 ----- 1.514 0.397 -3.525 0.253 RESID 48 (M): 0.738 ----- 1.236 -0.879 -1.273 -0.043 RESID 49 (E): 2.360 ----- 0.692 -0.948 -1.390 0.130 RESID 50 (T): -0.574 ----- ----- -0.845 -0.626 0.077 RESID 52 (S): -2.700 ----- -0.503 -1.050 -0.770 -0.308 RESID 53 (A): 0.444 ----- -0.393 -1.327 -2.098 -0.240 RESID 54 (I): -2.491 ----- -0.688 0.479 1.997 0.090 RESID 55 (N): -2.667 ----- -0.247 -0.234 -3.120 0.340 RESID 56 (G): 0.933 ----- -0.469 -0.119 ----- -0.420 RESID 57 (N): 0.209 ----- ----- 4.812 -0.846 -0.087 RESID 59 (S): 0.787 ----- 0.049 0.303 -2.115 -0.460 RESID 60 (W): 1.618 ----- 3.236 -0.768 0.214 -0.417 RESID 61 (H): 6.902 ----- 2.026 -0.010 -0.441 -0.231 RESID 62 (L): 3.907 ----- 0.884 0.194 -0.899 -0.047 RESID 63 (A): 0.935 ----- 3.753 -2.095 -1.285 0.269 RESID 64 (D): 1.277 ----- -0.048 -0.596 -0.790 -0.348 RESID 65 (S): 0.792 ----- ----- 0.117 -2.451 0.297 RESID 67 (A): 1.667 ----- -2.304 -0.200 -0.923 0.283 RESID 68 (V): -1.365 ----- ----- -2.663 -0.478 -0.318 RESID 69 (N): 5.289 ----- 0.369 -1.420 -1.115 -0.006 RESID 70 (G): 2.458 ----- 3.254 0.189 ----- 0.264 RESID 71 (A): -3.141 ----- -3.116 -1.803 -1.695 -0.709 RESID 72 (T): -1.590 ----- 0.253 -0.538 -1.671 -0.533 RESID 73 (G): 2.058 ----- 2.184 -0.706 ----- -0.183 RESID 74 (H): -4.332 ----- -0.007 0.073 -2.533 -0.781 RESID 75 (S): 2.170 ----- -0.167 0.181 -0.527 -0.381 RESID 76 (S): 0.364 ----- 2.060 0.532 -1.873 0.680 RESID 77 (S): 2.584 ----- 0.378 0.050 -0.186 0.641 RESID 78 (L): 3.180 ----- 0.166 -1.229 -1.649 0.391 RESID 79 (D): 0.113 ----- 1.461 -0.541 -1.621 -1.087 RESID 80 (A): -2.831 ----- -2.274 -1.053 -2.814 -0.291 RESID 81 (R): -3.589 ----- 0.647 3.620 0.373 -0.606 RESID 82 (E): -2.074 ----- -0.005 -1.265 0.394 -0.374 RESID 83 (V): 2.123 ----- 0.632 -0.795 -2.846 0.545 RESID 84 (I): 7.473 ----- ----- -1.223 -0.865 0.296 RESID 86 (M): 0.702 ----- -0.749 -0.621 -4.083 -0.475 RESID 87 (A): 3.339 ----- -0.326 -2.718 -1.633 -0.185 RESID 88 (A): 1.241 ----- 0.392 3.389 -1.367 0.380 RESID 89 (V): 1.248 ----- 1.329 -1.784 -0.086 0.012 RESID 90 (K): 4.362 ----- -2.174 -0.987 -3.872 1.050 RESID 91 (Q): -4.629 ----- -0.795 -1.356 -1.391 -0.177 RESID 92 (A): -2.048 ----- -0.141 -0.827 -1.619 0.076 RESID 93 (L): 3.001 ----- 0.433 1.174 -0.353 0.621 RESID 94 (R): -0.748 ----- -0.740 0.520 -1.654 0.256 RESID 95 (E): -3.709 ----- 1.333 -1.064 -1.779 -0.160 RESID 96 (A): 3.300 ----- 1.516 -0.384 -0.832 0.895 RESID 97 (G): 1.960 ----- 2.400 -0.857 ----- 1.047 RESID 98 (D): -0.486 ----- 0.859 -0.485 -2.418 0.247 RESID 99 (E): 0.201 ----- 0.952 -5.635 -1.319 0.169 RESID 100 (F): 1.460 ----- 0.565 -4.421 1.348 0.509 RESID 101 (E): -3.476 ----- -1.555 -1.944 -0.254 -0.877 RESID 102 (L): -3.232 ----- ----- -1.247 -1.324 -0.592 RESID 103 (R): -2.066 ----- -1.598 0.021 0.049 -0.286 RESID 104 (Y): -0.449 ----- -2.671 1.371 -1.235 -0.721 RESID 105 (R): -0.294 ----- 0.761 -1.103 -2.120 -1.130 RESID 106 (R): 1.151 ----- 0.296 -0.923 -3.047 0.885 RESID 107 (A): 3.536 ----- -1.146 1.074 -0.127 -0.195 RESID 108 (F): 6.391 ----- -0.935 -0.047 -0.300 0.318 RESID 109 (S): -2.661 ----- -0.169 -2.893 -0.631 -0.032 RESID 110 (D): -2.012 ----- 0.302 -0.501 -2.524 -0.140 RESID 111 (L): 0.363 ----- 0.899 -0.677 -0.212 -0.036 RESID 112 (T): -5.253 ----- 0.104 -2.084 -0.833 0.410 RESID 113 (S): -0.281 ----- -0.303 -0.479 -0.724 -0.131 RESID 114 (Q): -1.123 ----- -0.819 -0.905 -1.697 -0.277 RESID 115 (L): 0.956 ----- -1.335 -0.158 -1.234 -0.885 RESID 116 (H): 3.132 ----- -1.607 -2.912 -0.956 -0.166 RESID 117 (I): 6.146 ----- 0.808 -1.459 2.895 0.244 RESID 118 (T): 3.527 ----- ----- -3.384 -5.038 0.444 RESID 120 (G): -4.656 ----- 5.306 -0.292 ----- 0.235 RESID 121 (T): -2.781 ----- 2.526 -3.437 -5.151 -0.230 RESID 122 (A): -1.564 ----- -1.466 -2.188 1.036 -0.312 RESID 123 (Y): 1.487 ----- -1.510 -0.364 -1.201 0.110 RESID 124 (Q): -6.542 ----- 0.179 -0.464 -1.347 0.938 RESID 125 (S): 0.933 ----- 3.379 1.296 -2.164 -1.059 RESID 126 (F): -9.790 ----- -2.330 -0.374 -1.218 -1.146 RESID 127 (E): 0.911 ----- -2.518 -1.962 -0.525 -0.036 RESID 128 (Q): -4.349 ----- -0.391 -0.777 -2.074 -0.206 RESID 129 (V): -2.477 ----- -0.308 -1.783 -1.127 -0.902 RESID 130 (V): 0.948 ----- -0.006 -0.661 -1.536 -0.613 RESID 131 (N): -0.452 ----- 1.455 -1.640 -2.228 0.382 RESID 132 (E): -1.649 ----- 0.085 -1.227 -2.079 -0.679 RESID 133 (L): 3.672 ----- -0.482 -0.497 -2.086 0.137 RESID 134 (F): -7.498 ----- -0.297 -0.691 -1.153 -0.782 RESID 135 (R): 5.427 ----- 0.174 0.318 -2.030 -0.647 RESID 136 (D): 1.798 ----- -1.032 0.081 -2.444 1.012 RESID 137 (G): -0.451 ----- -2.060 -3.420 ----- 0.032 RESID 138 (V): -2.605 ----- 0.241 0.634 -0.247 0.542 RESID 139 (N): -6.109 ----- -1.264 -1.719 -0.686 -1.783 RESID 140 (W): -8.244 ----- 0.049 2.202 0.867 0.101 RESID 141 (G): -0.353 ----- 1.500 0.313 ----- -0.056 RESID 142 (R): -0.653 ----- -1.042 -0.497 -0.222 0.782 RESID 143 (I): 0.489 ----- 0.567 0.702 -2.646 -1.032 RESID 144 (V): 2.527 ----- -0.133 1.695 -0.909 0.569 RESID 145 (A): -1.470 ----- -1.725 -0.420 -1.363 0.168 RESID 146 (F): -1.882 ----- 2.993 1.303 -1.012 -0.654 RESID 147 (F): 0.336 ----- 1.582 -1.335 1.812 0.064 RESID 148 (S): 0.666 ----- 1.235 1.919 -0.652 0.842 RESID 149 (F): 3.658 ----- -0.389 -0.521 -2.107 1.537 RESID 150 (G): 1.780 ----- 2.618 2.556 ----- -0.140 RESID 151 (G): 0.539 ----- -0.641 1.639 ----- 1.325 RESID 152 (A): -0.879 ----- -1.020 -0.203 -1.148 0.880 RESID 153 (L): 0.783 ----- 1.437 -0.631 -0.702 0.315 RESID 154 (C): 1.408 ----- 0.234 -2.570 -1.625 -0.143 RESID 155 (V): -1.986 ----- -2.730 0.219 -0.453 0.684 RESID 156 (E): -1.752 ----- -0.439 2.072 -2.110 0.393 RESID 157 (S): -1.673 ----- -1.415 1.022 -2.194 -0.777 RESID 158 (V): 1.367 ----- -4.072 -0.880 -1.386 -0.232 RESID 159 (D): 3.790 ----- 0.423 0.128 -0.518 0.667 RESID 160 (K): -1.803 ----- -0.469 -1.042 -2.978 0.139 RESID 161 (E): -4.528 ----- 0.706 -0.811 -2.851 0.176 RESID 162 (M): -2.360 ----- 1.679 -3.421 -3.056 0.453 RESID 163 (Q): 2.475 ----- 1.636 2.127 -2.004 0.399 RESID 164 (V): -0.373 ----- -0.343 -0.868 -1.375 -0.410 RESID 165 (L): -1.800 ----- -0.623 -0.784 -2.663 0.184 RESID 166 (V): -0.629 ----- -0.912 0.618 -1.712 -0.432 RESID 167 (S): -3.448 ----- 0.246 -0.737 -1.355 0.370 RESID 168 (R): 0.648 ----- -3.112 1.650 -1.808 -1.094 RESID 169 (I): -1.218 ----- -0.058 -1.354 -0.990 -0.312 RESID 170 (A): -3.000 ----- -0.092 -1.492 -1.338 -0.452 RESID 171 (A): -0.817 ----- 1.311 -1.002 -2.253 -1.058 RESID 172 (W): 2.172 ----- 0.802 -2.557 -1.892 0.497 RESID 173 (M): -2.868 ----- -2.219 0.136 -4.304 -0.063 RESID 174 (A): 1.634 ----- -0.443 0.011 -1.649 0.121 RESID 175 (T): 1.175 ----- -1.637 -0.734 -1.247 0.902 RESID 176 (Y): 1.733 ----- 1.133 0.670 -0.643 0.198 RESID 177 (L): -0.278 ----- -0.747 -0.436 -0.829 -0.066 RESID 178 (N): 2.410 ----- 0.111 0.800 -0.418 0.554 RESID 179 (D): -1.566 ----- 1.728 1.562 -1.742 0.418 RESID 180 (H): -3.881 ----- 0.424 -0.666 -2.946 0.367 RESID 181 (L): -4.191 ----- -1.129 1.109 -0.544 -0.812 RESID 182 (E): -1.172 ----- ----- 0.104 -1.446 -0.039 RESID 184 (W): -0.738 ----- 0.614 6.636 -0.897 -0.972 RESID 185 (I): 2.907 ----- 0.598 -0.041 -2.061 0.219 RESID 186 (Q): -2.798 ----- 1.094 -1.497 -1.839 -0.223 RESID 187 (E): 0.550 ----- -1.851 -1.322 -1.150 -0.219 RESID 188 (N): 1.976 ----- -1.725 -1.970 -2.189 -0.558 RESID 189 (G): 1.538 ----- 1.701 0.023 ----- 0.049 RESID 190 (G): 0.989 ----- -1.855 -1.179 ----- 0.426 RESID 191 (W): -5.088 ----- 1.072 -1.640 -0.913 -0.231 RESID 192 (D): 0.855 ----- 1.005 -0.760 -0.215 0.081 RESID 193 (T): -0.460 ----- -1.381 0.067 -1.521 0.121 RESID 194 (F): -1.301 ----- -0.172 0.684 -1.379 -1.983 RESID 195 (V): -1.413 ----- 0.228 1.036 0.072 -0.080 RESID 196 (E): -0.744 ----- -1.143 -1.577 -0.662 -0.117 RESID 197 (L): -0.407 ----- 0.040 -2.067 0.793 0.012 RESID 198 (Y): -5.537 ----- -0.319 -0.873 -0.793 0.137 RESID 199 (G): 3.846 ----- -0.148 0.133 ----- 0.012 RESID 200 (N): 0.612 ----- -0.029 -1.358 -0.003 0.616 RESID 201 (N): 0.998 ----- -0.071 0.973 -1.321 0.114 RESID 202 (A): 1.755 ----- 0.299 0.403 -0.171 0.581 RESID 203 (A): -0.237 ----- 0.499 -0.316 -1.244 0.165 RESID 204 (A): 2.175 ----- 1.106 0.044 0.256 -0.316 RESID 205 (E): -0.329 ----- 0.567 -1.800 -1.748 -0.531 RESID 206 (S): 3.123 ----- 0.559 0.304 -1.664 0.130 RESID 207 (R): -0.335 ----- -0.350 -0.530 -1.152 -0.271 RESID 208 (K): 2.167 ----- -0.340 -0.901 -1.964 -0.118 RESID 209 (G): 2.220 ----- 0.477 -0.347 ----- 0.460 RESID 210 (Q): -0.099 ----- 1.882 -1.176 -0.463 -0.115 RESID 211 (E): 2.286 ----- 0.174 -0.985 -0.412 -0.156 DATA CS_STAT_INFO N RMS: 2.783 ppm Count: 202 Average Difference: -0.047 +/- 2.790 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: 1.384 ppm Count: 192 Average Difference: 0.007 +/- 1.388 ppm DATA CS_STAT_INFO CA RMS: 1.696 ppm Count: 202 Average Difference: 0.572 +/- 1.600 ppm DATA CS_STAT_INFO CB RMS: 1.779 ppm Count: 187 Average Difference: 1.202 +/- 1.315 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 202 Average Difference: 0.045 +/- 0.540 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (H): N 117.497 117.497 117.927 -0.430 RESID 2 (H): CA 56.562 56.562 55.718 0.844 RESID 2 (H): CB 38.023 38.023 30.021 8.002 RESID 2 (H): H 7.419 7.419 8.607 -1.188 RESID 4 (M): N 119.344 119.344 123.161 -3.817 RESID 4 (M): C 176.438 176.438 175.746 0.692 RESID 4 (M): CA 55.341 55.341 55.706 -0.365 RESID 4 (M): CB 29.313 29.313 33.872 -4.559 RESID 4 (M): H 8.115 8.115 8.550 -0.435 RESID 5 (S): N 116.171 116.171 112.722 3.449 RESID 5 (S): C 174.320 174.320 174.027 0.293 RESID 5 (S): CA 57.898 57.898 59.599 -1.700 RESID 5 (S): CB 62.533 62.533 61.286 1.247 RESID 5 (S): H 8.224 8.224 8.662 -0.438 RESID 6 (Q): N 122.369 122.369 117.894 4.475 RESID 6 (Q): C 176.418 176.418 176.883 -0.465 RESID 6 (Q): CA 55.900 55.900 57.245 -1.345 RESID 6 (Q): CB 28.810 28.810 30.192 -1.382 RESID 6 (Q): H 8.337 8.337 8.244 0.093 RESID 7 (S): N 116.584 116.584 115.274 1.310 RESID 7 (S): C 175.859 175.859 176.019 -0.160 RESID 7 (S): CA 56.260 56.260 60.709 -4.449 RESID 7 (S): CB 61.916 61.916 62.817 -0.901 RESID 7 (S): H 8.221 8.221 8.352 -0.131 RESID 8 (N): N 119.373 119.373 120.953 -1.580 RESID 8 (N): C 177.259 177.259 177.541 -0.282 RESID 8 (N): CA 53.207 53.207 56.820 -3.613 RESID 8 (N): CB 36.664 36.664 37.860 -1.196 RESID 8 (N): H 8.375 8.375 8.584 -0.209 RESID 9 (R): N 119.039 119.039 119.259 -0.220 RESID 9 (R): C 176.977 176.977 177.358 -0.381 RESID 9 (R): CA 58.006 58.006 58.681 -0.675 RESID 9 (R): CB 31.310 31.310 30.007 1.303 RESID 9 (R): H 7.815 7.815 8.354 -0.539 RESID 10 (E): N 117.158 117.158 118.832 -1.674 RESID 10 (E): C 179.475 179.475 177.728 1.747 RESID 10 (E): CA 55.497 55.497 58.267 -2.770 RESID 10 (E): CB 28.993 28.993 30.327 -1.334 RESID 10 (E): H 7.949 7.949 7.607 0.342 RESID 11 (L): N 119.880 119.880 122.085 -2.205 RESID 11 (L): C 178.096 178.096 177.899 0.197 RESID 11 (L): CA 57.201 57.201 58.035 -0.834 RESID 11 (L): CB 39.918 39.918 41.760 -1.842 RESID 11 (L): H 7.807 7.807 8.075 -0.268 RESID 12 (V): N 117.702 117.702 118.460 -0.758 RESID 12 (V): C 176.377 176.377 177.303 -0.926 RESID 12 (V): CA 67.088 67.088 66.662 0.426 RESID 12 (V): CB 30.968 30.968 32.015 -1.047 RESID 12 (V): H 7.690 7.690 7.784 -0.094 RESID 13 (V): N 116.258 116.258 114.639 1.619 RESID 13 (V): C 178.416 178.416 177.410 1.006 RESID 13 (V): CA 65.912 65.912 65.138 0.774 RESID 13 (V): CB 28.593 28.593 30.547 -1.954 RESID 13 (V): H 8.225 8.225 7.624 0.601 RESID 14 (D): N 120.362 120.362 122.338 -1.976 RESID 14 (D): C 177.040 177.040 178.105 -1.065 RESID 14 (D): CA 57.978 57.978 57.217 0.761 RESID 14 (D): CB 42.258 42.258 40.808 1.450 RESID 14 (D): H 7.967 7.967 7.929 0.038 RESID 15 (F): N 119.747 119.747 117.884 1.863 RESID 15 (F): C 177.876 177.876 177.100 0.776 RESID 15 (F): CA 62.475 62.475 60.105 2.370 RESID 15 (F): CB 38.582 38.582 38.522 0.061 RESID 15 (F): H 8.308 8.308 7.622 0.686 RESID 16 (L): N 116.203 116.203 121.704 -5.501 RESID 16 (L): C 175.618 175.618 178.889 -3.271 RESID 16 (L): CA 57.578 57.578 57.725 -0.147 RESID 16 (L): CB 40.340 40.340 41.511 -1.171 RESID 16 (L): H 8.718 8.718 6.926 1.792 RESID 17 (S): N 113.607 113.607 114.148 -0.541 RESID 17 (S): C 176.980 176.980 176.866 0.114 RESID 17 (S): CA 62.150 62.150 61.731 0.419 RESID 17 (S): CB 60.854 60.854 63.490 -2.636 RESID 17 (S): H 8.338 8.338 8.606 -0.268 RESID 18 (Y): N 124.591 124.591 122.008 2.583 RESID 18 (Y): C 177.996 177.996 178.027 -0.031 RESID 18 (Y): CA 59.279 59.279 59.471 -0.192 RESID 18 (Y): CB 36.345 36.345 37.904 -1.559 RESID 18 (Y): H 8.228 8.228 8.159 0.069 RESID 19 (K): N 119.761 119.761 120.476 -0.715 RESID 19 (K): C 179.841 179.841 178.755 1.086 RESID 19 (K): CA 56.083 56.083 60.118 -4.035 RESID 19 (K): CB 28.650 28.650 32.406 -3.756 RESID 19 (K): H 8.230 8.230 8.000 0.230 RESID 20 (L): N 118.077 118.077 119.196 -1.119 RESID 20 (L): C 179.654 179.654 178.577 1.077 RESID 20 (L): CA 57.978 57.978 57.673 0.305 RESID 20 (L): CB 39.438 39.438 41.175 -1.737 RESID 20 (L): H 8.534 8.534 7.323 1.211 RESID 21 (S): N 117.073 117.073 113.323 3.750 RESID 21 (S): C 178.204 178.204 177.163 1.041 RESID 21 (S): CA 60.375 60.375 60.778 -0.403 RESID 21 (S): CB 61.836 61.836 62.761 -0.925 RESID 21 (S): H 8.239 8.239 7.734 0.505 RESID 22 (Q): N 122.767 122.767 119.931 2.836 RESID 22 (Q): C 176.997 176.997 176.810 0.187 RESID 22 (Q): CA 57.578 57.578 58.389 -0.811 RESID 22 (Q): CB 27.132 27.132 29.354 -2.222 RESID 22 (Q): H 7.632 7.632 7.679 -0.047 RESID 23 (K): N 116.016 116.016 116.285 -0.269 RESID 23 (K): C 175.419 175.419 175.185 0.234 RESID 23 (K): CA 52.943 52.943 56.455 -3.512 RESID 23 (K): CB 31.048 31.048 33.722 -2.674 RESID 23 (K): H 7.167 7.167 7.710 -0.543 RESID 24 (G): N 105.329 105.329 107.556 -2.227 RESID 24 (G): C 173.680 173.680 173.256 0.424 RESID 24 (G): CA 44.313 44.313 45.680 -1.367 RESID 24 (G): H 7.504 7.504 8.440 -0.936 RESID 25 (Y): N 119.528 119.528 118.905 0.623 RESID 25 (Y): C 174.779 174.779 174.616 0.163 RESID 25 (Y): CA 57.761 57.761 58.290 -0.529 RESID 25 (Y): CB 39.301 39.301 37.805 1.496 RESID 25 (Y): H 7.817 7.817 7.859 -0.042 RESID 26 (S): N 115.815 115.815 119.967 -4.152 RESID 26 (S): C 173.860 173.860 174.490 -0.630 RESID 26 (S): CA 56.083 56.083 59.465 -3.382 RESID 26 (S): CB 63.275 63.275 63.631 -0.356 RESID 26 (S): H 8.475 8.475 8.627 -0.152 RESID 27 (W): N 126.476 126.476 123.625 2.851 RESID 27 (W): C 174.141 174.141 177.016 -2.875 RESID 27 (W): CA 58.400 58.400 59.392 -0.991 RESID 27 (W): CB 29.210 29.210 29.578 -0.367 RESID 27 (W): H 8.720 8.720 8.608 0.112 RESID 28 (S): N 114.011 114.011 115.016 -1.005 RESID 28 (S): C 172.859 172.859 176.250 -3.391 RESID 28 (S): CA 66.186 66.186 59.583 6.603 RESID 28 (S): CB 61.996 61.996 62.450 -0.454 RESID 28 (S): H 8.034 8.034 7.974 0.060 RESID 29 (Q): N 120.138 120.138 120.330 -0.192 RESID 29 (Q): C 177.250 177.250 178.088 -0.838 RESID 29 (Q): CA 55.170 55.170 57.974 -2.804 RESID 29 (Q): CB 28.339 28.339 28.776 -0.438 RESID 29 (Q): H 7.323 7.323 7.551 -0.228 RESID 30 (F): N 113.775 113.775 119.024 -5.249 RESID 30 (F): C 176.814 176.814 176.014 0.800 RESID 30 (F): CA 56.163 56.163 60.625 -4.462 RESID 30 (F): CB 37.840 37.840 40.100 -2.260 RESID 30 (F): H 6.778 6.778 7.642 -0.864 RESID 31 (S): N 113.941 113.941 111.668 2.273 RESID 31 (S): C 173.487 173.487 172.930 0.557 RESID 31 (S): CA 57.841 57.841 58.983 -1.142 RESID 31 (S): CB 63.275 63.275 64.556 -1.281 RESID 31 (S): H 7.530 7.530 7.765 -0.235 RESID 32 (D): N 122.131 122.131 124.567 -2.436 RESID 32 (D): C 175.938 175.938 176.897 -0.959 RESID 32 (D): CA 53.446 53.446 54.474 -1.028 RESID 32 (D): CB 39.701 39.701 41.390 -1.689 RESID 32 (D): H 8.223 8.223 8.592 -0.369 RESID 33 (V): N 118.703 118.703 120.560 -1.857 RESID 33 (V): C 176.001 176.001 174.907 1.094 RESID 33 (V): CA 61.574 61.574 62.635 -1.061 RESID 33 (V): CB 31.310 31.310 31.476 -0.166 RESID 33 (V): H 7.813 7.813 7.676 0.137 RESID 34 (E): N 123.764 123.764 119.207 4.557 RESID 34 (E): C 176.340 176.340 176.015 0.325 RESID 34 (E): CA 55.523 55.523 56.497 -0.974 RESID 34 (E): CB 28.993 28.993 28.218 0.775 RESID 34 (E): H 8.295 8.295 8.291 0.004 RESID 35 (E): N 121.359 121.359 124.626 -3.267 RESID 35 (E): C 175.838 175.838 175.729 0.109 RESID 35 (E): CA 56.163 56.163 56.497 -0.334 RESID 35 (E): CB 28.913 28.913 28.327 0.586 RESID 35 (E): H 8.017 8.017 8.661 -0.644 RESID 36 (N): N 119.106 119.106 119.133 -0.027 RESID 36 (N): C 174.719 174.719 174.689 0.030 RESID 36 (N): CA 52.704 52.704 53.690 -0.986 RESID 36 (N): CB 37.680 37.680 36.682 0.998 RESID 36 (N): H 8.355 8.355 8.524 -0.169 RESID 37 (R): N 121.744 121.744 119.537 2.207 RESID 37 (R): C 176.158 176.158 176.324 -0.166 RESID 37 (R): CA 55.261 55.261 56.632 -1.371 RESID 37 (R): CB 29.290 29.290 30.318 -1.028 RESID 37 (R): H 8.202 8.202 7.991 0.211 RESID 38 (T): N 115.798 115.798 114.438 1.360 RESID 38 (T): C 174.120 174.120 174.687 -0.567 RESID 38 (T): CA 61.254 61.254 63.107 -1.853 RESID 38 (T): CB 68.686 68.686 68.750 -0.064 RESID 38 (T): H 8.165 8.165 8.184 -0.019 RESID 39 (E): N 123.018 123.018 119.730 3.288 RESID 39 (E): C 175.359 175.359 174.883 0.476 RESID 39 (E): CA 55.341 55.341 56.694 -1.353 RESID 39 (E): CB 29.050 29.050 28.736 0.314 RESID 39 (E): H 8.286 8.286 8.329 -0.043 RESID 40 (A): N 126.206 126.206 123.758 2.448 RESID 40 (A): CA 49.587 49.587 50.028 -0.441 RESID 40 (A): CB 16.824 16.824 19.278 -2.454 RESID 40 (A): H 8.266 8.266 8.107 0.159 RESID 42 (E): N 121.227 121.227 117.337 3.890 RESID 42 (E): C 176.857 176.857 176.192 0.665 RESID 42 (E): CA 56.322 56.322 57.547 -1.225 RESID 42 (E): CB 29.233 29.233 29.733 -0.500 RESID 42 (E): H 8.449 8.449 8.445 0.004 RESID 43 (G): N 110.018 110.018 107.940 2.078 RESID 43 (G): C 174.180 174.180 173.457 0.723 RESID 43 (G): CA 44.496 44.496 45.453 -0.957 RESID 43 (G): H 8.404 8.404 8.331 0.073 RESID 44 (T): N 113.043 113.043 115.485 -2.442 RESID 44 (T): C 174.599 174.599 173.961 0.638 RESID 44 (T): CA 61.174 61.174 62.227 -1.053 RESID 44 (T): CB 68.766 68.766 68.611 0.155 RESID 44 (T): H 7.960 7.960 8.195 -0.235 RESID 45 (E): N 122.967 122.967 121.856 1.111 RESID 45 (E): C 177.119 177.119 175.970 1.149 RESID 45 (E): CA 56.915 56.915 55.931 0.984 RESID 45 (E): CB 28.571 28.571 28.657 -0.086 RESID 45 (E): H 8.520 8.520 8.500 0.020 RESID 46 (S): N 115.037 115.037 115.880 -0.843 RESID 46 (S): C 176.105 176.105 175.330 0.775 RESID 46 (S): CA 58.240 58.240 58.069 0.171 RESID 46 (S): CB 62.236 62.236 63.653 -1.417 RESID 46 (S): H 8.044 8.044 8.296 -0.252 RESID 47 (E): N 122.848 122.848 122.714 0.134 RESID 47 (E): C 177.319 177.319 176.344 0.975 RESID 47 (E): CA 56.882 56.882 55.870 1.012 RESID 47 (E): CB 27.155 27.155 28.645 -1.490 RESID 47 (E): H 8.455 8.455 8.619 -0.164 RESID 48 (M): N 119.852 119.852 119.711 0.141 RESID 48 (M): C 176.280 176.280 176.568 -0.288 RESID 48 (M): CA 55.204 55.204 56.830 -1.625 RESID 48 (M): CB 28.993 28.993 32.814 -3.821 RESID 48 (M): H 8.112 8.112 7.816 0.296 RESID 49 (E): N 121.577 121.577 116.670 4.907 RESID 49 (E): C 175.978 175.978 175.696 0.282 RESID 49 (E): CA 55.843 55.843 56.939 -1.096 RESID 49 (E): CB 28.970 28.970 28.046 0.924 RESID 49 (E): H 8.313 8.313 8.432 -0.119 RESID 50 (T): N 117.663 117.663 114.987 2.676 RESID 50 (T): CA 58.959 58.959 58.818 0.141 RESID 50 (T): CB 68.606 68.606 69.292 -0.686 RESID 50 (T): H 8.150 8.150 8.003 0.147 RESID 52 (S): N 115.578 115.578 117.453 -1.875 RESID 52 (S): C 174.200 174.200 174.076 0.124 RESID 52 (S): CA 57.818 57.818 59.224 -1.406 RESID 52 (S): CB 62.613 62.613 63.705 -1.092 RESID 52 (S): H 8.273 8.273 8.531 -0.258 RESID 53 (A): N 125.481 125.481 124.062 1.419 RESID 53 (A): C 177.676 177.676 177.017 0.659 RESID 53 (A): CA 51.665 51.665 52.012 -0.347 RESID 53 (A): CB 17.783 17.783 20.341 -2.558 RESID 53 (A): H 8.198 8.198 7.451 0.747 RESID 54 (I): N 118.586 118.586 118.868 -0.282 RESID 54 (I): C 174.277 174.277 174.967 -0.690 RESID 54 (I): CA 61.494 61.494 61.156 0.339 RESID 54 (I): CB 37.304 37.304 37.273 0.031 RESID 54 (I): H 7.934 7.934 7.877 0.057 RESID 55 (N): N 121.388 121.388 120.302 1.086 RESID 55 (N): C 175.159 175.159 175.355 -0.196 RESID 55 (N): CA 52.646 52.646 53.840 -1.194 RESID 55 (N): CB 37.783 37.783 39.481 -1.698 RESID 55 (N): H 8.340 8.340 8.604 -0.264 RESID 56 (G): N 108.575 108.575 109.323 -0.748 RESID 56 (G): C 173.083 173.083 173.933 -0.850 RESID 56 (G): CA 44.393 44.393 45.235 -0.842 RESID 56 (G): H 8.135 8.135 8.280 -0.145 RESID 57 (N): N 118.964 118.964 121.193 -2.229 RESID 57 (N): CA 58.115 58.115 52.991 5.124 RESID 57 (N): CB 37.828 37.828 38.995 -1.167 RESID 57 (N): H 8.023 8.023 8.263 -0.240 RESID 59 (S): N 114.720 114.720 113.748 0.972 RESID 59 (S): C 174.182 174.182 175.583 -1.401 RESID 59 (S): CA 58.217 58.217 57.355 0.862 RESID 59 (S): CB 62.133 62.133 64.541 -2.408 RESID 59 (S): H 8.196 8.196 8.070 0.126 RESID 60 (W): N 121.715 121.715 122.503 -0.788 RESID 60 (W): C 177.557 177.557 175.675 1.882 RESID 60 (W): CA 56.482 56.482 57.831 -1.349 RESID 60 (W): CB 28.274 28.274 29.157 -0.883 RESID 60 (W): H 7.739 7.739 8.726 -0.987 RESID 61 (H): N 126.423 126.423 118.680 7.743 RESID 61 (H): C 177.557 177.557 175.455 2.102 RESID 61 (H): CA 56.379 56.379 56.698 -0.319 RESID 61 (H): CB 30.032 30.032 30.245 -0.213 RESID 61 (H): H 7.861 7.861 7.998 -0.137 RESID 62 (L): N 122.945 122.945 119.695 3.250 RESID 62 (L): C 176.717 176.717 175.976 0.741 RESID 62 (L): CA 53.982 53.982 54.843 -0.861 RESID 62 (L): CB 40.477 40.477 43.127 -2.650 RESID 62 (L): H 7.807 7.807 7.912 -0.105 RESID 63 (A): N 123.850 123.850 121.940 1.910 RESID 63 (A): C 179.954 179.954 176.967 2.987 RESID 63 (A): CA 51.448 51.448 52.913 -1.466 RESID 63 (A): CB 17.383 17.383 17.846 -0.463 RESID 63 (A): H 8.086 8.086 7.892 0.194 RESID 64 (D): N 118.641 118.641 120.569 -1.928 RESID 64 (D): C 175.601 175.601 176.043 -0.442 RESID 64 (D): CA 53.366 53.366 54.124 -0.758 RESID 64 (D): CB 39.941 39.941 41.041 -1.100 RESID 64 (D): H 8.100 8.100 8.647 -0.547 RESID 65 (S): N 116.272 116.272 116.099 0.173 RESID 65 (S): CA 55.443 55.443 55.777 -0.334 RESID 65 (S): CB 62.396 62.396 64.571 -2.175 RESID 65 (S): H 7.990 7.990 7.952 0.038 RESID 67 (A): N 123.345 123.345 124.132 -0.787 RESID 67 (A): C 175.914 175.914 177.335 -1.421 RESID 67 (A): CA 51.528 51.528 52.898 -1.370 RESID 67 (A): CB 17.566 17.566 17.861 -0.295 RESID 67 (A): H 8.169 8.169 8.624 -0.455 RESID 68 (V): N 118.753 118.753 110.307 8.446 RESID 68 (V): CA 61.037 61.037 63.155 -2.118 RESID 68 (V): CB 31.310 31.310 28.602 2.708 RESID 68 (V): H 7.909 7.909 7.890 0.019 RESID 69 (N): N 121.462 121.462 119.018 2.444 RESID 69 (N): C 175.399 175.399 175.554 -0.155 RESID 69 (N): CA 52.726 52.726 53.924 -1.198 RESID 69 (N): CB 37.783 37.783 38.000 -0.217 RESID 69 (N): H 8.369 8.369 7.814 0.555 RESID 70 (G): N 109.223 109.223 111.798 -2.575 RESID 70 (G): C 177.057 177.057 174.094 2.963 RESID 70 (G): CA 44.553 44.553 45.288 -0.736 RESID 70 (G): H 8.248 8.248 8.593 -0.345 RESID 71 (A): N 123.297 123.297 121.579 1.718 RESID 71 (A): C 175.459 175.459 175.772 -0.313 RESID 71 (A): CA 51.767 51.767 51.904 -0.137 RESID 71 (A): CB 17.543 17.543 20.121 -2.578 RESID 71 (A): H 8.065 8.065 8.079 -0.014 RESID 72 (T): N 112.143 112.143 114.424 -2.281 RESID 72 (T): C 174.999 174.999 175.292 -0.293 RESID 72 (T): CA 61.094 61.094 61.029 0.065 RESID 72 (T): CB 68.766 68.766 70.552 -1.786 RESID 72 (T): H 8.024 8.024 8.439 -0.415 RESID 73 (G): N 110.366 110.366 109.316 1.050 RESID 73 (G): C 177.297 177.297 176.254 1.043 RESID 73 (G): CA 44.473 44.473 45.539 -1.066 RESID 73 (G): H 8.227 8.227 8.615 -0.388 RESID 74 (H): N 117.513 117.513 121.469 -3.956 RESID 74 (H): C 177.414 177.414 177.651 -0.237 RESID 74 (H): CA 58.006 58.006 57.914 0.092 RESID 74 (H): CB 27.155 27.155 29.596 -2.441 RESID 74 (H): H 7.853 7.853 8.858 -1.005 RESID 75 (S): N 116.418 116.418 114.416 2.002 RESID 75 (S): C 175.832 175.832 175.992 -0.160 RESID 75 (S): CA 60.514 60.514 60.683 -0.169 RESID 75 (S): CB 62.156 62.156 62.267 -0.111 RESID 75 (S): H 8.169 8.169 8.326 -0.157 RESID 76 (S): N 117.428 117.428 116.783 0.645 RESID 76 (S): C 176.360 176.360 174.809 1.551 RESID 76 (S): CA 60.398 60.398 59.574 0.824 RESID 76 (S): CB 61.676 61.676 63.489 -1.813 RESID 76 (S): H 8.253 8.253 7.765 0.488 RESID 77 (S): N 116.656 116.656 115.286 1.370 RESID 77 (S): C 174.420 174.420 174.464 -0.044 RESID 77 (S): CA 58.160 58.160 58.214 -0.054 RESID 77 (S): CB 62.156 62.156 62.199 -0.043 RESID 77 (S): H 8.240 8.240 7.762 0.478 RESID 78 (L): N 123.323 123.323 117.822 5.501 RESID 78 (L): C 176.960 176.960 176.053 0.907 RESID 78 (L): CA 54.484 54.484 55.989 -1.505 RESID 78 (L): CB 40.877 40.877 42.699 -1.822 RESID 78 (L): H 8.125 8.125 8.002 0.123 RESID 79 (D): N 120.229 120.229 118.881 1.348 RESID 79 (D): C 175.698 175.698 175.034 0.664 RESID 79 (D): CA 53.685 53.685 53.200 0.485 RESID 79 (D): CB 40.260 40.260 41.853 -1.593 RESID 79 (D): H 8.080 8.080 8.110 -0.030 RESID 80 (A): N 124.162 124.162 122.619 1.543 RESID 80 (A): C 174.240 174.240 176.811 -2.571 RESID 80 (A): CA 51.745 51.745 53.458 -1.713 RESID 80 (A): CB 17.783 17.783 19.509 -1.726 RESID 80 (A): H 8.021 8.021 8.473 -0.452 RESID 81 (R): N 119.064 119.064 120.086 -1.022 RESID 81 (R): C 175.961 175.961 174.677 1.284 RESID 81 (R): CA 60.398 60.398 55.485 4.913 RESID 81 (R): CB 31.390 31.390 31.922 -0.532 RESID 81 (R): H 7.988 7.988 8.463 -0.475 RESID 82 (E): N 121.381 121.381 120.893 0.488 RESID 82 (E): C 175.858 175.858 174.906 0.952 RESID 82 (E): CA 55.843 55.843 57.537 -1.694 RESID 82 (E): CB 28.993 28.993 28.041 0.952 RESID 82 (E): H 8.269 8.269 8.627 -0.358 RESID 83 (V): N 122.576 122.576 117.207 5.369 RESID 83 (V): C 176.340 176.340 174.576 1.764 RESID 83 (V): CA 61.197 61.197 60.281 0.916 RESID 83 (V): CB 29.392 29.392 34.879 -5.487 RESID 83 (V): H 8.664 8.664 7.904 0.760 RESID 84 (I): N 125.510 125.510 116.507 9.003 RESID 84 (I): CA 57.738 57.738 60.543 -2.805 RESID 84 (I): CB 37.121 37.121 35.825 1.296 RESID 84 (I): H 8.282 8.282 8.604 -0.322 RESID 86 (M): N 121.740 121.740 123.051 -1.311 RESID 86 (M): C 174.882 174.882 174.549 0.333 RESID 86 (M): CA 55.580 55.580 56.019 -0.439 RESID 86 (M): CB 28.890 28.890 32.248 -3.358 RESID 86 (M): H 8.264 8.264 9.150 -0.886 RESID 87 (A): N 124.732 124.732 128.483 -3.751 RESID 87 (A): C 175.941 175.941 176.402 -0.461 RESID 87 (A): CA 49.850 49.850 52.652 -2.802 RESID 87 (A): CB 17.566 17.566 19.966 -2.400 RESID 87 (A): H 8.079 8.079 8.406 -0.327 RESID 88 (A): N 121.664 121.664 120.106 1.558 RESID 88 (A): C 177.523 177.523 176.877 0.646 RESID 88 (A): CA 56.151 56.151 51.950 4.202 RESID 88 (A): CB 17.463 17.463 19.431 -1.968 RESID 88 (A): H 7.951 7.951 7.678 0.273 RESID 89 (V): N 119.415 119.415 123.492 -4.077 RESID 89 (V): C 176.857 176.857 176.523 0.334 RESID 89 (V): CA 61.836 61.836 65.368 -3.532 RESID 89 (V): CB 31.071 31.071 32.010 -0.939 RESID 89 (V): H 8.161 8.161 8.452 -0.291 RESID 90 (K): N 121.221 121.221 117.662 3.559 RESID 90 (K): C 175.559 175.559 179.119 -3.560 RESID 90 (K): CA 56.083 56.083 59.181 -3.098 RESID 90 (K): CB 28.913 28.913 31.549 -2.636 RESID 90 (K): H 8.529 8.529 8.400 0.129 RESID 91 (Q): N 115.879 115.879 119.242 -3.363 RESID 91 (Q): C 176.950 176.950 177.861 -0.911 RESID 91 (Q): CA 57.921 57.921 58.001 -0.080 RESID 91 (Q): CB 27.235 27.235 28.964 -1.729 RESID 91 (Q): H 7.973 7.973 7.777 0.196 RESID 92 (A): N 119.538 119.538 124.401 -4.863 RESID 92 (A): C 179.537 179.537 179.236 0.301 RESID 92 (A): CA 54.245 54.245 55.233 -0.988 RESID 92 (A): CB 16.767 16.767 18.534 -1.767 RESID 92 (A): H 7.661 7.661 7.673 -0.012 RESID 93 (L): N 120.236 120.236 118.399 1.837 RESID 93 (L): C 179.075 179.075 178.167 0.908 RESID 93 (L): CA 57.787 57.787 57.052 0.735 RESID 93 (L): CB 40.557 40.557 41.005 -0.448 RESID 93 (L): H 8.544 8.544 8.695 -0.151 RESID 94 (R): N 118.361 118.361 120.038 -1.677 RESID 94 (R): C 178.396 178.396 178.731 -0.335 RESID 94 (R): CA 59.736 59.736 59.209 0.527 RESID 94 (R): CB 28.091 28.091 29.790 -1.699 RESID 94 (R): H 8.057 8.057 7.591 0.466 RESID 95 (E): N 115.851 115.851 119.389 -3.538 RESID 95 (E): C 179.794 179.794 178.500 1.294 RESID 95 (E): CA 58.217 58.217 59.399 -1.182 RESID 95 (E): CB 28.091 28.091 29.624 -1.533 RESID 95 (E): H 7.737 7.737 8.157 -0.420 RESID 96 (A): N 122.958 122.958 119.875 3.083 RESID 96 (A): C 181.313 181.313 179.317 1.996 RESID 96 (A): CA 54.302 54.302 54.653 -0.351 RESID 96 (A): CB 17.703 17.703 18.531 -0.828 RESID 96 (A): H 8.824 8.824 7.842 0.982 RESID 97 (G): N 108.363 108.363 105.962 2.401 RESID 97 (G): C 178.177 178.177 175.822 2.355 RESID 97 (G): CA 45.991 45.991 46.236 -0.244 RESID 97 (G): H 9.088 9.088 7.747 1.341 RESID 98 (D): N 122.197 122.197 123.031 -0.834 RESID 98 (D): C 178.715 178.715 178.518 0.197 RESID 98 (D): CA 57.019 57.019 57.362 -0.343 RESID 98 (D): CB 38.479 38.479 40.521 -2.042 RESID 98 (D): H 8.102 8.102 8.169 -0.067 RESID 99 (E): N 120.103 120.103 120.215 -0.112 RESID 99 (E): C 179.513 179.513 179.155 0.358 RESID 99 (E): CA 53.752 53.752 59.428 -5.676 RESID 99 (E): CB 28.491 28.491 29.778 -1.287 RESID 99 (E): H 8.115 8.115 7.674 0.441 RESID 100 (F): N 120.218 120.218 118.848 1.370 RESID 100 (F): C 178.618 178.618 178.286 0.332 RESID 100 (F): CA 57.460 57.460 61.152 -3.692 RESID 100 (F): CB 40.336 40.336 38.771 1.565 RESID 100 (F): H 8.535 8.535 8.058 0.477 RESID 101 (E): N 117.531 117.531 121.157 -3.626 RESID 101 (E): C 177.339 177.339 179.182 -1.843 RESID 101 (E): CA 57.601 57.601 59.992 -2.390 RESID 101 (E): CB 28.593 28.593 29.570 -0.977 RESID 101 (E): H 8.032 8.032 8.671 -0.639 RESID 102 (L): N 116.641 116.641 119.176 -2.535 RESID 102 (L): CA 56.588 56.588 57.588 -1.000 RESID 102 (L): CB 40.773 40.773 41.804 -1.031 RESID 102 (L): H 7.369 7.369 8.061 -0.692 RESID 103 (R): N 115.854 115.854 118.109 -2.255 RESID 103 (R): C 177.605 177.605 179.275 -1.670 RESID 103 (R): CA 58.987 58.987 58.978 0.009 RESID 103 (R): CB 31.150 31.150 30.793 0.357 RESID 103 (R): H 7.472 7.472 7.531 -0.059 RESID 104 (Y): N 119.078 119.078 119.991 -0.913 RESID 104 (Y): C 174.962 174.962 177.262 -2.300 RESID 104 (Y): CA 60.841 60.841 59.906 0.935 RESID 104 (Y): CB 36.628 36.628 38.012 -1.384 RESID 104 (Y): H 7.904 7.904 8.566 -0.662 RESID 105 (R): N 119.378 119.378 121.433 -2.055 RESID 105 (R): C 178.395 178.395 177.764 0.631 RESID 105 (R): CA 57.921 57.921 59.214 -1.293 RESID 105 (R): CB 27.794 27.794 29.846 -2.052 RESID 105 (R): H 7.195 7.195 8.604 -1.409 RESID 106 (R): N 118.875 118.875 119.215 -0.340 RESID 106 (R): C 177.257 177.257 176.835 0.422 RESID 106 (R): CA 56.915 56.915 57.317 -0.402 RESID 106 (R): CB 27.554 27.554 30.473 -2.919 RESID 106 (R): H 8.452 8.452 7.600 0.852 RESID 107 (A): N 121.864 121.864 118.342 3.522 RESID 107 (A): C 175.701 175.701 175.807 -0.106 RESID 107 (A): CA 54.644 54.644 53.451 1.193 RESID 107 (A): CB 17.063 17.063 17.322 -0.259 RESID 107 (A): H 7.839 7.839 8.019 -0.180 RESID 108 (F): N 121.984 121.984 115.510 6.474 RESID 108 (F): C 174.982 174.982 175.455 -0.473 RESID 108 (F): CA 57.042 57.042 56.836 0.206 RESID 108 (F): CB 39.838 39.838 40.331 -0.493 RESID 108 (F): H 8.392 8.392 8.159 0.233 RESID 109 (S): N 114.585 114.585 117.656 -3.071 RESID 109 (S): C 175.421 175.421 175.236 0.185 RESID 109 (S): CA 55.044 55.044 58.677 -3.633 RESID 109 (S): CB 63.241 63.241 63.696 -0.455 RESID 109 (S): H 7.810 7.810 8.024 -0.214 RESID 110 (D): N 119.725 119.725 121.638 -1.913 RESID 110 (D): C 178.196 178.196 178.367 -0.171 RESID 110 (D): CA 55.980 55.980 55.757 0.223 RESID 110 (D): CB 37.840 37.840 40.427 -2.587 RESID 110 (D): H 8.380 8.380 8.673 -0.293 RESID 111 (L): N 120.827 120.827 121.729 -0.902 RESID 111 (L): C 178.804 178.804 178.067 0.737 RESID 111 (L): CA 57.099 57.099 57.722 -0.624 RESID 111 (L): CB 40.797 40.797 42.017 -1.220 RESID 111 (L): H 7.783 7.783 8.019 -0.236 RESID 112 (T): N 109.101 109.101 114.779 -5.678 RESID 112 (T): C 177.157 177.157 176.185 0.972 RESID 112 (T): CA 64.690 64.690 66.854 -2.164 RESID 112 (T): CB 67.407 67.407 68.368 -0.962 RESID 112 (T): H 8.331 8.331 7.627 0.704 RESID 113 (S): N 115.811 115.811 115.291 0.520 RESID 113 (S): C 175.319 175.319 176.252 -0.933 RESID 113 (S): CA 59.736 59.736 60.020 -0.284 RESID 113 (S): CB 62.213 62.213 63.374 -1.161 RESID 113 (S): H 7.645 7.645 7.964 -0.319 RESID 114 (Q): N 118.421 118.421 120.916 -2.495 RESID 114 (Q): C 175.978 175.978 177.637 -1.659 RESID 114 (Q): CA 56.459 56.459 58.098 -1.639 RESID 114 (Q): CB 28.011 28.011 28.953 -0.942 RESID 114 (Q): H 7.614 7.614 8.193 -0.579 RESID 115 (L): N 118.236 118.236 118.065 0.171 RESID 115 (L): C 176.198 176.198 177.324 -1.126 RESID 115 (L): CA 54.804 54.804 56.698 -1.894 RESID 115 (L): CB 42.555 42.555 42.617 -0.062 RESID 115 (L): H 7.383 7.383 8.051 -0.668 RESID 116 (H): N 119.694 119.694 114.609 5.085 RESID 116 (H): C 174.122 174.122 175.353 -1.231 RESID 116 (H): CA 56.379 56.379 56.748 -0.368 RESID 116 (H): CB 28.251 28.251 28.160 0.090 RESID 116 (H): H 8.158 8.158 7.608 0.550 RESID 117 (I): N 122.347 122.347 111.377 10.970 RESID 117 (I): C 176.377 176.377 175.657 0.720 RESID 117 (I): CA 60.717 60.717 60.803 -0.086 RESID 117 (I): CB 37.224 37.224 36.643 0.581 RESID 117 (I): H 8.658 8.658 8.298 0.360 RESID 118 (T): N 115.798 115.798 114.792 1.006 RESID 118 (T): CA 57.921 57.921 64.540 -6.620 RESID 118 (T): CB 63.434 63.434 67.235 -3.801 RESID 118 (T): H 8.227 8.227 7.299 0.928 RESID 120 (G): N 109.574 109.574 107.885 1.689 RESID 120 (G): C 180.495 180.495 173.804 6.691 RESID 120 (G): CA 44.393 44.393 44.830 -0.437 RESID 120 (G): H 8.429 8.429 8.159 0.270 RESID 121 (T): N 113.419 113.419 117.737 -4.318 RESID 121 (T): C 178.096 178.096 174.655 3.441 RESID 121 (T): CA 62.041 62.041 61.499 0.541 RESID 121 (T): CB 63.994 63.994 68.806 -4.812 RESID 121 (T): H 7.774 7.774 8.605 -0.831 RESID 122 (A): N 121.876 121.876 124.128 -2.252 RESID 122 (A): C 177.397 177.397 178.184 -0.787 RESID 122 (A): CA 52.624 52.624 54.234 -1.610 RESID 122 (A): CB 18.525 18.525 18.837 -0.312 RESID 122 (A): H 7.944 7.944 7.573 0.371 RESID 123 (Y): N 120.931 120.931 116.701 4.230 RESID 123 (Y): C 176.060 176.060 177.847 -1.787 RESID 123 (Y): CA 60.055 60.055 60.939 -0.884 RESID 123 (Y): CB 36.482 36.482 37.494 -1.012 RESID 123 (Y): H 8.748 8.748 8.383 0.365 RESID 124 (Q): N 115.002 115.002 119.607 -4.605 RESID 124 (Q): C 178.098 178.098 178.616 -0.518 RESID 124 (Q): CA 58.640 58.640 59.144 -0.504 RESID 124 (Q): CB 26.516 26.516 27.630 -1.114 RESID 124 (Q): H 8.454 8.454 7.326 1.128 RESID 125 (S): N 114.135 114.135 115.993 -1.858 RESID 125 (S): C 179.557 179.557 176.028 3.529 RESID 125 (S): CA 61.357 61.357 61.352 0.005 RESID 125 (S): CB 61.357 61.357 63.013 -1.656 RESID 125 (S): H 7.283 7.283 7.717 -0.434 RESID 126 (F): N 113.327 113.327 122.042 -8.715 RESID 126 (F): C 174.879 174.879 177.060 -2.181 RESID 126 (F): CA 61.117 61.117 60.659 0.458 RESID 126 (F): CB 37.703 37.703 38.317 -0.614 RESID 126 (F): H 6.606 6.606 8.183 -1.577 RESID 127 (E): N 119.398 119.398 119.571 -0.173 RESID 127 (E): C 176.857 176.857 178.686 -1.829 RESID 127 (E): CA 58.058 58.058 59.666 -1.608 RESID 127 (E): CB 28.890 28.890 29.591 -0.701 RESID 127 (E): H 8.546 8.546 8.494 0.052 RESID 128 (Q): N 114.754 114.754 118.460 -3.706 RESID 128 (Q): C 178.356 178.356 178.520 -0.164 RESID 128 (Q): CA 58.080 58.080 58.314 -0.234 RESID 128 (Q): CB 26.995 26.995 28.895 -1.899 RESID 128 (Q): H 7.525 7.525 7.584 -0.059 RESID 129 (V): N 118.194 118.194 119.704 -1.510 RESID 129 (V): C 177.756 177.756 178.218 -0.462 RESID 129 (V): CA 65.090 65.090 66.333 -1.243 RESID 129 (V): CB 30.249 30.249 30.944 -0.695 RESID 129 (V): H 7.036 7.036 8.587 -1.551 RESID 130 (V): N 119.459 119.459 118.946 0.513 RESID 130 (V): C 177.714 177.714 177.427 0.287 RESID 130 (V): CA 65.409 65.409 65.457 -0.048 RESID 130 (V): CB 29.472 29.472 30.247 -0.774 RESID 130 (V): H 7.831 7.831 7.272 0.559 RESID 131 (N): N 117.212 117.212 119.001 -1.789 RESID 131 (N): C 178.775 178.775 177.661 1.114 RESID 131 (N): CA 54.644 54.644 57.098 -2.454 RESID 131 (N): CB 36.265 36.265 38.599 -2.333 RESID 131 (N): H 8.374 8.374 8.147 0.227 RESID 132 (E): N 118.393 118.393 119.356 -0.963 RESID 132 (E): C 179.097 179.097 178.711 0.386 RESID 132 (E): CA 57.978 57.978 59.126 -1.148 RESID 132 (E): CB 27.372 27.372 29.605 -2.233 RESID 132 (E): H 7.226 7.226 8.271 -1.045 RESID 133 (L): N 120.835 120.835 119.526 1.309 RESID 133 (L): C 178.016 178.016 177.624 0.392 RESID 133 (L): CA 56.802 56.802 56.626 0.176 RESID 133 (L): CB 39.781 39.781 42.195 -2.414 RESID 133 (L): H 7.467 7.467 7.401 0.066 RESID 134 (F): N 112.847 112.847 118.385 -5.538 RESID 134 (F): C 176.258 176.258 176.978 -0.720 RESID 134 (F): CA 56.539 56.539 56.862 -0.323 RESID 134 (F): CB 37.863 37.863 40.028 -2.165 RESID 134 (F): H 6.926 6.926 8.339 -1.413 RESID 135 (R): N 123.664 123.664 121.353 2.311 RESID 135 (R): C 176.957 176.957 176.705 0.252 RESID 135 (R): CA 58.937 58.937 59.051 -0.114 RESID 135 (R): CB 28.011 28.011 29.810 -1.799 RESID 135 (R): H 7.144 7.144 8.031 -0.887 RESID 136 (D): N 116.448 116.448 115.011 1.437 RESID 136 (D): C 175.339 175.339 176.317 -0.978 RESID 136 (D): CA 53.343 53.343 53.239 0.104 RESID 136 (D): CB 39.598 39.598 42.278 -2.680 RESID 136 (D): H 8.607 8.607 7.985 0.622 RESID 137 (G): N 108.506 108.506 110.039 -1.533 RESID 137 (G): C 172.324 172.324 174.157 -1.833 RESID 137 (G): CA 42.795 42.795 46.744 -3.949 RESID 137 (G): H 7.468 7.468 8.139 -0.671 RESID 138 (V): N 120.519 120.519 121.164 -0.645 RESID 138 (V): C 174.160 174.160 173.627 0.533 RESID 138 (V): CA 61.893 61.893 62.136 -0.242 RESID 138 (V): CB 30.808 30.808 32.664 -1.856 RESID 138 (V): H 8.181 8.181 7.995 0.186 RESID 139 (N): N 115.573 115.573 121.925 -6.352 RESID 139 (N): C 174.959 174.959 176.376 -1.417 RESID 139 (N): CA 51.025 51.025 52.599 -1.575 RESID 139 (N): CB 38.639 38.639 38.586 0.053 RESID 139 (N): H 6.261 6.261 8.154 -1.893 RESID 140 (W): N 118.231 118.231 125.873 -7.642 RESID 140 (W): C 177.976 177.976 177.736 0.240 RESID 140 (W): CA 60.135 60.135 58.133 2.002 RESID 140 (W): CB 29.609 29.609 28.819 0.790 RESID 140 (W): H 8.413 8.413 8.307 0.106 RESID 141 (G): N 106.238 106.238 106.656 -0.418 RESID 141 (G): C 177.297 177.297 175.488 1.809 RESID 141 (G): CA 46.471 46.471 46.073 0.398 RESID 141 (G): H 8.494 8.494 8.013 0.481 RESID 142 (R): N 121.156 121.156 122.724 -1.568 RESID 142 (R): C 177.457 177.457 178.203 -0.746 RESID 142 (R): CA 57.498 57.498 58.179 -0.681 RESID 142 (R): CB 29.609 29.609 29.915 -0.306 RESID 142 (R): H 8.104 8.104 7.422 0.682 RESID 143 (I): N 120.888 120.888 119.404 1.484 RESID 143 (I): C 177.756 177.756 176.477 1.279 RESID 143 (I): CA 65.889 65.889 65.121 0.768 RESID 143 (I): CB 35.603 35.603 38.159 -2.556 RESID 143 (I): H 7.696 7.696 8.631 -0.935 RESID 144 (V): N 120.958 120.958 118.417 2.541 RESID 144 (V): C 177.557 177.557 177.514 0.043 RESID 144 (V): CA 67.088 67.088 65.699 1.389 RESID 144 (V): CB 30.089 30.089 30.690 -0.601 RESID 144 (V): H 8.229 8.229 7.582 0.647 RESID 145 (A): N 121.229 121.229 122.449 -1.220 RESID 145 (A): C 177.999 177.999 179.837 -1.838 RESID 145 (A): CA 54.062 54.062 54.725 -0.663 RESID 145 (A): CB 16.983 16.983 18.578 -1.595 RESID 145 (A): H 7.579 7.579 7.204 0.375 RESID 146 (F): N 119.338 119.338 120.564 -1.226 RESID 146 (F): C 179.432 179.432 176.367 3.065 RESID 146 (F): CA 61.169 61.169 60.890 0.279 RESID 146 (F): CB 37.863 37.863 39.035 -1.172 RESID 146 (F): H 7.985 7.985 8.417 -0.432 RESID 147 (F): N 119.900 119.900 120.310 -0.410 RESID 147 (F): C 177.399 177.399 175.969 1.430 RESID 147 (F): CA 59.119 59.119 60.793 -1.674 RESID 147 (F): CB 39.438 39.438 38.631 0.807 RESID 147 (F): H 7.824 7.824 7.897 -0.073 RESID 148 (S): N 114.725 114.725 114.200 0.525 RESID 148 (S): C 177.357 177.357 176.158 1.199 RESID 148 (S): CA 63.115 63.115 60.511 2.604 RESID 148 (S): CB 61.893 61.893 61.923 -0.030 RESID 148 (S): H 8.423 8.423 7.600 0.823 RESID 149 (F): N 124.361 124.361 121.698 2.663 RESID 149 (F): C 176.338 176.338 177.013 -0.675 RESID 149 (F): CA 59.336 59.336 59.566 -0.230 RESID 149 (F): CB 37.281 37.281 39.258 -1.978 RESID 149 (F): H 9.097 9.097 7.461 1.636 RESID 150 (G): N 105.935 105.935 104.150 1.785 RESID 150 (G): C 176.398 176.398 173.650 2.748 RESID 150 (G): CA 47.030 47.030 44.633 2.397 RESID 150 (G): H 7.937 7.937 8.058 -0.121 RESID 151 (G): N 107.449 107.449 107.152 0.297 RESID 151 (G): C 174.300 174.300 174.857 -0.557 RESID 151 (G): CA 46.950 46.950 45.766 1.185 RESID 151 (G): H 8.803 8.803 7.442 1.361 RESID 152 (A): N 124.384 124.384 125.730 -1.346 RESID 152 (A): C 177.636 177.636 178.877 -1.241 RESID 152 (A): CA 54.142 54.142 54.499 -0.357 RESID 152 (A): CB 17.063 17.063 18.424 -1.361 RESID 152 (A): H 8.232 8.232 6.987 1.245 RESID 153 (L): N 118.871 118.871 117.042 1.829 RESID 153 (L): C 179.937 179.937 178.296 1.641 RESID 153 (L): CA 56.588 56.588 58.065 -1.477 RESID 153 (L): CB 40.660 40.660 41.079 -0.419 RESID 153 (L): H 8.159 8.159 7.547 0.612 RESID 154 (C): N 118.554 118.554 118.201 0.353 RESID 154 (C): C 177.332 177.332 176.737 0.595 RESID 154 (C): CA 60.296 60.296 62.442 -2.146 RESID 154 (C): CB 25.237 25.237 26.453 -1.216 RESID 154 (C): H 8.049 8.049 7.297 0.752 RESID 155 (V): N 118.474 118.474 120.473 -1.999 RESID 155 (V): C 175.723 175.723 178.020 -2.297 RESID 155 (V): CA 66.129 66.129 66.476 -0.347 RESID 155 (V): CB 30.728 30.728 31.451 -0.723 RESID 155 (V): H 8.016 8.016 7.292 0.724 RESID 156 (E): N 119.114 119.114 119.047 0.067 RESID 156 (E): C 178.036 178.036 178.807 -0.771 RESID 156 (E): CA 61.278 61.278 58.595 2.683 RESID 156 (E): CB 27.452 27.452 29.735 -2.283 RESID 156 (E): H 8.025 8.025 7.469 0.556 RESID 157 (S): N 113.391 113.391 115.960 -2.569 RESID 157 (S): C 175.299 175.299 176.570 -1.271 RESID 157 (S): CA 62.373 62.373 61.534 0.839 RESID 157 (S): CB 60.854 60.854 62.792 -1.938 RESID 157 (S): H 7.629 7.629 8.344 -0.715 RESID 158 (V): N 120.493 120.493 121.239 -0.746 RESID 158 (V): C 173.977 173.977 176.896 -2.919 RESID 158 (V): CA 65.729 65.729 66.196 -0.467 RESID 158 (V): CB 29.609 29.609 31.258 -1.649 RESID 158 (V): H 7.374 7.374 7.519 -0.145 RESID 159 (D): N 123.215 123.215 116.122 7.093 RESID 159 (D): C 177.696 177.696 177.397 0.299 RESID 159 (D): CA 56.619 56.619 55.176 1.443 RESID 159 (D): CB 39.918 39.918 41.056 -1.138 RESID 159 (D): H 8.309 8.309 7.580 0.729 RESID 160 (K): N 115.648 115.648 118.302 -2.654 RESID 160 (K): C 174.839 174.839 177.237 -2.398 RESID 160 (K): CA 55.101 55.101 58.072 -2.971 RESID 160 (K): CB 30.488 30.488 32.725 -2.237 RESID 160 (K): H 7.541 7.541 7.514 0.027 RESID 161 (E): N 113.911 113.911 114.577 -0.666 RESID 161 (E): C 175.781 175.781 176.069 -0.288 RESID 161 (E): CA 56.779 56.779 56.798 -0.019 RESID 161 (E): CB 25.054 25.054 31.996 -6.942 RESID 161 (E): H 7.842 7.842 7.724 0.118 RESID 162 (M): N 118.882 118.882 115.138 3.744 RESID 162 (M): C 176.597 176.597 174.227 2.370 RESID 162 (M): CA 52.646 52.646 56.597 -3.951 RESID 162 (M): CB 30.488 30.488 34.530 -4.042 RESID 162 (M): H 8.420 8.420 8.159 0.261 RESID 163 (Q): N 119.366 119.366 115.575 3.791 RESID 163 (Q): C 177.397 177.397 174.548 2.849 RESID 163 (Q): CA 59.176 59.176 56.053 3.123 RESID 163 (Q): CB 26.093 26.093 28.375 -2.282 RESID 163 (Q): H 8.615 8.615 8.170 0.445 RESID 164 (V): N 116.957 116.957 120.750 -3.793 RESID 164 (V): C 175.459 175.459 175.964 -0.505 RESID 164 (V): CA 62.852 62.852 64.324 -1.472 RESID 164 (V): CB 30.089 30.089 31.727 -1.638 RESID 164 (V): H 7.938 7.938 8.203 -0.265 RESID 165 (L): N 117.124 117.124 118.990 -1.866 RESID 165 (L): C 177.714 177.714 178.298 -0.584 RESID 165 (L): CA 55.683 55.683 57.636 -1.953 RESID 165 (L): CB 39.678 39.678 41.271 -1.593 RESID 165 (L): H 7.741 7.741 8.189 -0.448 RESID 166 (V): N 119.434 119.434 118.727 0.707 RESID 166 (V): C 176.817 176.817 177.911 -1.094 RESID 166 (V): CA 66.848 66.848 66.885 -0.037 RESID 166 (V): CB 29.370 29.370 31.169 -1.799 RESID 166 (V): H 7.342 7.342 8.540 -1.198 RESID 167 (S): N 110.775 110.775 115.324 -4.549 RESID 167 (S): C 176.737 176.737 176.443 0.294 RESID 167 (S): CA 60.215 60.215 62.096 -1.881 RESID 167 (S): CB 61.654 61.654 63.068 -1.413 RESID 167 (S): H 8.099 8.099 7.921 0.178 RESID 168 (R): N 122.916 122.916 122.108 0.808 RESID 168 (R): C 175.439 175.439 178.455 -3.016 RESID 168 (R): CA 60.615 60.615 59.416 1.199 RESID 168 (R): CB 28.011 28.011 30.088 -2.078 RESID 168 (R): H 6.596 6.596 7.611 -1.015 RESID 169 (I): N 118.335 118.335 120.735 -2.400 RESID 169 (I): C 177.779 177.779 177.733 0.046 RESID 169 (I): CA 64.131 64.131 65.822 -1.691 RESID 169 (I): CB 36.961 36.961 38.058 -1.097 RESID 169 (I): H 7.928 7.928 8.517 -0.589 RESID 170 (A): N 119.271 119.271 121.237 -1.966 RESID 170 (A): C 179.195 179.195 179.414 -0.219 RESID 170 (A): CA 53.902 53.902 55.440 -1.538 RESID 170 (A): CB 16.824 16.824 17.991 -1.167 RESID 170 (A): H 7.672 7.672 8.713 -1.041 RESID 171 (A): N 120.393 120.393 120.944 -0.551 RESID 171 (A): C 180.833 180.833 179.247 1.586 RESID 171 (A): CA 54.142 54.142 54.501 -0.359 RESID 171 (A): CB 16.504 16.504 18.507 -2.003 RESID 171 (A): H 7.258 7.258 7.664 -0.406 RESID 172 (W): N 121.501 121.501 120.231 1.270 RESID 172 (W): C 179.350 179.350 178.955 0.395 RESID 172 (W): CA 57.019 57.019 59.527 -2.508 RESID 172 (W): CB 27.292 27.292 29.817 -2.525 RESID 172 (W): H 8.936 8.936 8.326 0.610 RESID 173 (M): N 117.211 117.211 119.135 -1.924 RESID 173 (M): C 176.158 176.158 178.376 -2.218 RESID 173 (M): CA 60.238 60.238 58.752 1.486 RESID 173 (M): CB 28.833 28.833 32.467 -3.634 RESID 173 (M): H 8.885 8.885 9.110 -0.225 RESID 174 (A): N 120.901 120.901 119.237 1.664 RESID 174 (A): C 178.875 178.875 179.537 -0.662 RESID 174 (A): CA 54.861 54.861 55.367 -0.506 RESID 174 (A): CB 16.687 16.687 17.995 -1.308 RESID 174 (A): H 8.206 8.206 7.992 0.214 RESID 175 (T): N 116.591 116.591 117.127 -0.536 RESID 175 (T): C 174.782 174.782 176.561 -1.779 RESID 175 (T): CA 66.209 66.209 66.963 -0.754 RESID 175 (T): CB 68.046 68.046 69.014 -0.968 RESID 175 (T): H 8.530 8.530 7.701 0.829 RESID 176 (Y): N 123.375 123.375 122.905 0.470 RESID 176 (Y): C 179.255 179.255 177.466 1.789 RESID 176 (Y): CA 62.373 62.373 60.754 1.619 RESID 176 (Y): CB 37.863 37.863 38.332 -0.469 RESID 176 (Y): H 8.822 8.822 8.234 0.588 RESID 177 (L): N 119.511 119.511 119.671 -0.160 RESID 177 (L): C 177.979 177.979 179.166 -1.187 RESID 177 (L): CA 58.457 58.457 58.692 -0.235 RESID 177 (L): CB 41.276 41.276 41.358 -0.082 RESID 177 (L): H 8.759 8.759 8.936 -0.177 RESID 178 (N): N 117.233 117.233 115.909 1.324 RESID 178 (N): C 176.021 176.021 177.576 -1.555 RESID 178 (N): CA 55.843 55.843 54.545 1.298 RESID 178 (N): CB 38.103 38.103 38.330 -0.227 RESID 178 (N): H 8.333 8.333 7.858 0.475 RESID 179 (D): N 115.264 115.264 120.874 -5.610 RESID 179 (D): C 177.557 177.557 176.785 0.772 RESID 179 (D): CA 55.900 55.900 57.032 -1.132 RESID 179 (D): CB 39.279 39.279 41.212 -1.933 RESID 179 (D): H 8.451 8.451 8.291 0.160 RESID 180 (H): N 111.728 111.728 113.787 -2.059 RESID 180 (H): C 175.479 175.479 174.596 0.883 RESID 180 (H): CA 55.421 55.421 55.611 -0.190 RESID 180 (H): CB 29.609 29.609 31.562 -1.953 RESID 180 (H): H 8.073 8.073 7.579 0.494 RESID 181 (L): N 116.833 116.833 121.931 -5.098 RESID 181 (L): C 176.160 176.160 177.301 -1.141 RESID 181 (L): CA 55.021 55.021 56.215 -1.194 RESID 181 (L): CB 41.756 41.756 42.521 -0.765 RESID 181 (L): H 7.183 7.183 7.614 -0.431 RESID 182 (E): N 121.364 121.364 121.306 0.058 RESID 182 (E): CA 61.014 61.014 61.446 -0.432 RESID 182 (E): CB 25.956 25.956 27.713 -1.757 RESID 182 (E): H 8.596 8.596 8.215 0.381 RESID 184 (W): N 117.804 117.804 120.117 -2.313 RESID 184 (W): C 179.217 179.217 177.804 1.413 RESID 184 (W): CA 65.672 65.672 60.075 5.597 RESID 184 (W): CB 29.073 29.073 29.954 -0.881 RESID 184 (W): H 7.070 7.070 7.536 -0.466 RESID 185 (I): N 121.825 121.825 118.557 3.268 RESID 185 (I): C 178.655 178.655 178.402 0.253 RESID 185 (I): CA 65.272 65.272 65.101 0.171 RESID 185 (I): CB 35.945 35.945 37.243 -1.298 RESID 185 (I): H 8.396 8.396 8.306 0.090 RESID 186 (Q): N 116.489 116.489 119.487 -2.998 RESID 186 (Q): C 179.035 179.035 177.356 1.679 RESID 186 (Q): CA 57.818 57.818 58.617 -0.799 RESID 186 (Q): CB 26.813 26.813 28.847 -2.034 RESID 186 (Q): H 8.374 8.374 8.370 0.004 RESID 187 (E): N 118.764 118.764 118.908 -0.144 RESID 187 (E): C 176.458 176.458 177.823 -1.365 RESID 187 (E): CA 57.019 57.019 57.848 -0.829 RESID 187 (E): CB 28.411 28.411 30.062 -1.651 RESID 187 (E): H 7.515 7.515 8.010 -0.495 RESID 188 (N): N 116.561 116.561 116.333 0.228 RESID 188 (N): C 173.620 173.620 175.232 -1.612 RESID 188 (N): CA 52.863 52.863 52.221 0.642 RESID 188 (N): CB 36.721 36.721 38.439 -1.718 RESID 188 (N): H 7.092 7.092 7.962 -0.870 RESID 189 (G): N 104.897 104.897 106.975 -2.078 RESID 189 (G): C 175.658 175.658 175.738 -0.080 RESID 189 (G): CA 44.792 44.792 45.430 -0.638 RESID 189 (G): H 7.339 7.339 7.571 -0.232 RESID 190 (G): N 108.292 108.292 108.300 -0.008 RESID 190 (G): C 173.021 173.021 175.340 -2.319 RESID 190 (G): CA 43.354 43.354 46.613 -3.259 RESID 190 (G): H 8.462 8.462 8.436 0.026 RESID 191 (W): N 118.031 118.031 120.998 -2.967 RESID 191 (W): C 178.136 178.136 178.113 0.023 RESID 191 (W): CA 59.416 59.416 60.199 -0.783 RESID 191 (W): CB 28.650 28.650 29.016 -0.366 RESID 191 (W): H 8.673 8.673 7.812 0.861 RESID 192 (D): N 117.298 117.298 119.116 -1.818 RESID 192 (D): C 179.058 179.058 178.693 0.365 RESID 192 (D): CA 56.859 56.859 57.476 -0.617 RESID 192 (D): CB 39.279 39.279 40.162 -0.883 RESID 192 (D): H 8.846 8.846 8.618 0.228 RESID 193 (T): N 116.061 116.061 117.689 -1.628 RESID 193 (T): C 174.979 174.979 175.690 -0.711 RESID 193 (T): CA 65.649 65.649 66.405 -0.756 RESID 193 (T): CB 67.327 67.327 68.982 -1.655 RESID 193 (T): H 7.431 7.431 8.197 -0.766 RESID 194 (F): N 121.789 121.789 122.693 -0.904 RESID 194 (F): C 176.418 176.418 176.653 -0.235 RESID 194 (F): CA 61.014 61.014 60.843 0.171 RESID 194 (F): CB 36.881 36.881 38.857 -1.976 RESID 194 (F): H 6.527 6.527 8.192 -1.665 RESID 195 (V): N 116.988 116.988 117.057 -0.069 RESID 195 (V): C 178.078 178.078 177.774 0.304 RESID 195 (V): CA 65.752 65.752 65.386 0.366 RESID 195 (V): CB 30.488 30.488 31.097 -0.609 RESID 195 (V): H 7.747 7.747 8.207 -0.460 RESID 196 (E): N 120.171 120.171 119.924 0.247 RESID 196 (E): C 177.976 177.976 178.566 -0.590 RESID 196 (E): CA 58.320 58.320 59.181 -0.861 RESID 196 (E): CB 28.673 28.673 29.662 -0.989 RESID 196 (E): H 7.497 7.497 7.404 0.093 RESID 197 (L): N 117.210 117.210 117.062 0.148 RESID 197 (L): C 178.376 178.376 177.597 0.779 RESID 197 (L): CA 55.900 55.900 57.150 -1.250 RESID 197 (L): CB 42.395 42.395 42.437 -0.042 RESID 197 (L): H 7.626 7.626 7.975 -0.349 RESID 198 (Y): N 115.681 115.681 117.990 -2.309 RESID 198 (Y): C 176.577 176.577 174.154 2.423 RESID 198 (Y): CA 58.377 58.377 56.898 1.479 RESID 198 (Y): CB 37.521 37.521 39.800 -2.279 RESID 198 (Y): H 8.081 8.081 7.796 0.285 RESID 199 (G): N 108.201 108.201 105.973 2.228 RESID 199 (G): C 173.640 173.640 173.425 0.215 RESID 199 (G): CA 44.553 44.553 45.660 -1.107 RESID 199 (G): H 8.032 8.032 7.531 0.501 RESID 200 (N): N 118.385 118.385 117.871 0.514 RESID 200 (N): C 175.081 175.081 175.625 -0.544 RESID 200 (N): CA 52.784 52.784 53.328 -0.544 RESID 200 (N): CB 37.441 37.441 39.626 -2.185 RESID 200 (N): H 8.300 8.300 7.778 0.522 RESID 201 (N): N 118.772 118.772 117.059 1.713 RESID 201 (N): C 175.239 175.239 174.251 0.988 RESID 201 (N): CA 55.660 55.660 54.714 0.946 RESID 201 (N): CB 37.441 37.441 37.128 0.313 RESID 201 (N): H 8.351 8.351 8.674 -0.323 RESID 202 (A): N 123.312 123.312 119.727 3.585 RESID 202 (A): C 178.056 178.056 176.184 1.872 RESID 202 (A): CA 52.384 52.384 52.348 0.036 RESID 202 (A): CB 17.543 17.543 19.651 -2.108 RESID 202 (A): H 8.096 8.096 8.052 0.044 RESID 203 (A): N 121.596 121.596 120.546 1.050 RESID 203 (A): C 178.056 178.056 177.160 0.896 RESID 203 (A): CA 52.224 52.224 52.561 -0.337 RESID 203 (A): CB 17.303 17.303 17.465 -0.162 RESID 203 (A): H 8.048 8.048 8.196 -0.148 RESID 204 (A): N 122.138 122.138 121.155 0.983 RESID 204 (A): C 178.516 178.516 178.162 0.354 RESID 204 (A): CA 52.384 52.384 51.568 0.816 RESID 204 (A): CB 17.303 17.303 19.467 -2.164 RESID 204 (A): H 7.948 7.948 7.869 0.079 RESID 205 (E): N 118.578 118.578 119.801 -1.223 RESID 205 (E): C 177.137 177.137 177.250 -0.113 RESID 205 (E): CA 56.699 56.699 57.977 -1.278 RESID 205 (E): CB 28.411 28.411 29.967 -1.556 RESID 205 (E): H 8.204 8.204 8.630 -0.426 RESID 206 (S): N 115.312 115.312 111.828 3.484 RESID 206 (S): C 174.719 174.719 173.826 0.893 RESID 206 (S): CA 58.377 58.377 58.217 0.160 RESID 206 (S): CB 62.373 62.373 63.665 -1.292 RESID 206 (S): H 8.045 8.045 7.987 0.058 RESID 207 (R): N 121.799 121.799 119.419 2.380 RESID 207 (R): C 175.978 175.978 175.075 0.903 RESID 207 (R): CA 55.740 55.740 57.173 -1.433 RESID 207 (R): CB 28.571 28.571 29.368 -0.797 RESID 207 (R): H 7.999 7.999 8.465 -0.466 RESID 208 (K): N 121.165 121.165 117.863 3.302 RESID 208 (K): C 177.157 177.157 175.763 1.394 RESID 208 (K): CA 56.220 56.220 56.675 -0.455 RESID 208 (K): CB 31.128 31.128 33.978 -2.850 RESID 208 (K): H 8.164 8.164 8.187 -0.023 RESID 209 (G): N 109.505 109.505 110.081 -0.576 RESID 209 (G): C 173.900 173.900 174.123 -0.223 RESID 209 (G): CA 44.553 44.553 45.221 -0.667 RESID 209 (G): H 8.342 8.342 8.149 0.193 RESID 210 (Q): N 119.207 119.207 118.037 1.170 RESID 210 (Q): C 176.877 176.877 174.597 2.280 RESID 210 (Q): CA 55.101 55.101 55.028 0.073 RESID 210 (Q): CB 28.011 28.011 30.529 -2.518 RESID 210 (Q): H 8.060 8.060 8.176 -0.116 RESID 211 (E): N 121.150 121.150 120.126 1.024 RESID 211 (E): C 175.741 175.741 175.752 -0.011 RESID 211 (E): CA 56.300 56.300 56.088 0.212 RESID 211 (E): CB 28.913 28.913 29.877 -0.963 RESID 211 (E): H 8.517 8.517 8.803 -0.286 N HA C CA CB H RESID 4 (M): -3.817 ----- 0.692 -0.365 -4.559 -0.435 RESID 5 (S): 3.449 ----- 0.293 -1.700 1.247 -0.438 RESID 6 (Q): 4.475 ----- -0.465 -1.345 -1.382 0.093 RESID 7 (S): 1.310 ----- -0.160 -4.449 -0.901 -0.131 RESID 8 (N): -1.580 ----- -0.282 -3.613 -1.196 -0.209 RESID 9 (R): -0.220 ----- -0.381 -0.675 1.303 -0.539 RESID 10 (E): -1.674 ----- 1.747 -2.770 -1.334 0.342 RESID 11 (L): -2.205 ----- 0.197 -0.834 -1.842 -0.268 RESID 12 (V): -0.758 ----- -0.926 0.426 -1.047 -0.094 RESID 13 (V): 1.619 ----- 1.006 0.774 -1.954 0.601 RESID 14 (D): -1.976 ----- -1.065 0.761 1.450 0.038 RESID 15 (F): 1.863 ----- 0.776 2.370 0.061 0.686 RESID 16 (L): -5.501 ----- -3.271 -0.147 -1.171 1.792 RESID 17 (S): -0.541 ----- 0.114 0.419 -2.636 -0.268 RESID 18 (Y): 2.583 ----- -0.031 -0.192 -1.559 0.069 RESID 19 (K): -0.715 ----- 1.086 -4.035 -3.756 0.230 RESID 20 (L): -1.119 ----- 1.077 0.305 -1.737 1.211 RESID 21 (S): 3.750 ----- 1.041 -0.403 -0.925 0.505 RESID 22 (Q): 2.836 ----- 0.187 -0.811 -2.222 -0.047 RESID 23 (K): -0.269 ----- 0.234 -3.512 -2.674 -0.543 RESID 24 (G): -2.227 ----- 0.424 -1.367 ----- -0.936 RESID 25 (Y): 0.623 ----- 0.163 -0.529 1.496 -0.042 RESID 26 (S): -4.152 ----- -0.630 -3.382 -0.356 -0.152 RESID 27 (W): 2.851 ----- -2.875 -0.991 -0.367 0.112 RESID 28 (S): -1.005 ----- -3.391 6.603 -0.454 0.060 RESID 29 (Q): -0.192 ----- -0.838 -2.804 -0.438 -0.228 RESID 30 (F): -5.249 ----- 0.800 -4.462 -2.260 -0.864 RESID 31 (S): 2.273 ----- 0.557 -1.142 -1.281 -0.235 RESID 32 (D): -2.436 ----- -0.959 -1.028 -1.689 -0.369 RESID 33 (V): -1.857 ----- 1.094 -1.061 -0.166 0.137 RESID 34 (E): 4.557 ----- 0.325 -0.974 0.775 0.004 RESID 35 (E): -3.267 ----- 0.109 -0.334 0.586 -0.644 RESID 36 (N): -0.027 ----- 0.030 -0.986 0.998 -0.169 RESID 37 (R): 2.207 ----- -0.166 -1.371 -1.028 0.211 RESID 38 (T): 1.360 ----- -0.567 -1.853 -0.064 -0.019 RESID 39 (E): 3.288 ----- 0.476 -1.353 0.314 -0.043 RESID 40 (A): 2.448 ----- ----- -0.441 -2.454 0.159 RESID 42 (E): 3.890 ----- 0.665 -1.225 -0.500 0.004 RESID 43 (G): 2.078 ----- 0.723 -0.957 ----- 0.073 RESID 44 (T): -2.442 ----- 0.638 -1.053 0.155 -0.235 RESID 45 (E): 1.111 ----- 1.149 0.984 -0.086 0.020 RESID 46 (S): -0.843 ----- 0.775 0.171 -1.417 -0.252 RESID 47 (E): 0.134 ----- 0.975 1.012 -1.490 -0.164 RESID 48 (M): 0.141 ----- -0.288 -1.625 -3.821 0.296 RESID 49 (E): 4.907 ----- 0.282 -1.096 0.924 -0.119 RESID 50 (T): 2.676 ----- ----- 0.141 -0.686 0.147 RESID 52 (S): -1.875 ----- 0.124 -1.406 -1.092 -0.258 RESID 53 (A): 1.419 ----- 0.659 -0.347 -2.558 0.747 RESID 54 (I): -0.282 ----- -0.690 0.339 0.031 0.057 RESID 55 (N): 1.086 ----- -0.196 -1.194 -1.698 -0.264 RESID 56 (G): -0.748 ----- -0.850 -0.842 ----- -0.145 RESID 57 (N): -2.229 ----- ----- 5.124 -1.167 -0.240 RESID 59 (S): 0.972 ----- -1.401 0.862 -2.408 0.126 RESID 60 (W): -0.788 ----- 1.882 -1.349 -0.883 -0.987 RESID 61 (H): 7.743 ----- 2.102 -0.319 -0.213 -0.137 RESID 62 (L): 3.250 ----- 0.741 -0.861 -2.650 -0.105 RESID 63 (A): 1.910 ----- 2.987 -1.466 -0.463 0.194 RESID 64 (D): -1.928 ----- -0.442 -0.758 -1.100 -0.547 RESID 65 (S): 0.173 ----- ----- -0.334 -2.175 0.038 RESID 67 (A): -0.787 ----- -1.421 -1.370 -0.295 -0.455 RESID 68 (V): 8.446 ----- ----- -2.118 2.708 0.019 RESID 69 (N): 2.444 ----- -0.155 -1.198 -0.217 0.555 RESID 70 (G): -2.575 ----- 2.963 -0.736 ----- -0.345 RESID 71 (A): 1.718 ----- -0.313 -0.137 -2.578 -0.014 RESID 72 (T): -2.281 ----- -0.293 0.065 -1.786 -0.415 RESID 73 (G): 1.050 ----- 1.043 -1.066 ----- -0.388 RESID 74 (H): -3.956 ----- -0.237 0.092 -2.441 -1.005 RESID 75 (S): 2.002 ----- -0.160 -0.169 -0.111 -0.157 RESID 76 (S): 0.645 ----- 1.551 0.824 -1.813 0.488 RESID 77 (S): 1.370 ----- -0.044 -0.054 -0.043 0.478 RESID 78 (L): 5.501 ----- 0.907 -1.505 -1.822 0.123 RESID 79 (D): 1.348 ----- 0.664 0.485 -1.593 -0.030 RESID 80 (A): 1.543 ----- -2.571 -1.713 -1.726 -0.452 RESID 81 (R): -1.022 ----- 1.284 4.913 -0.532 -0.475 RESID 82 (E): 0.488 ----- 0.952 -1.694 0.952 -0.358 RESID 83 (V): 5.369 ----- 1.764 0.916 -5.487 0.760 RESID 84 (I): 9.003 ----- ----- -2.805 1.296 -0.322 RESID 86 (M): -1.311 ----- 0.333 -0.439 -3.358 -0.886 RESID 87 (A): -3.751 ----- -0.461 -2.802 -2.400 -0.327 RESID 88 (A): 1.558 ----- 0.646 4.202 -1.968 0.273 RESID 89 (V): -4.077 ----- 0.334 -3.532 -0.939 -0.291 RESID 90 (K): 3.559 ----- -3.560 -3.098 -2.636 0.129 RESID 91 (Q): -3.363 ----- -0.911 -0.080 -1.729 0.196 RESID 92 (A): -4.863 ----- 0.301 -0.988 -1.767 -0.012 RESID 93 (L): 1.837 ----- 0.908 0.735 -0.448 -0.151 RESID 94 (R): -1.677 ----- -0.335 0.527 -1.699 0.466 RESID 95 (E): -3.538 ----- 1.294 -1.182 -1.533 -0.420 RESID 96 (A): 3.083 ----- 1.996 -0.351 -0.828 0.982 RESID 97 (G): 2.401 ----- 2.355 -0.244 ----- 1.341 RESID 98 (D): -0.834 ----- 0.197 -0.343 -2.042 -0.067 RESID 99 (E): -0.112 ----- 0.358 -5.676 -1.287 0.441 RESID 100 (F): 1.370 ----- 0.332 -3.692 1.565 0.477 RESID 101 (E): -3.626 ----- -1.843 -2.390 -0.977 -0.639 RESID 102 (L): -2.535 ----- ----- -1.000 -1.031 -0.692 RESID 103 (R): -2.255 ----- -1.670 0.009 0.357 -0.059 RESID 104 (Y): -0.913 ----- -2.300 0.935 -1.384 -0.662 RESID 105 (R): -2.055 ----- 0.631 -1.293 -2.052 -1.409 RESID 106 (R): -0.340 ----- 0.422 -0.402 -2.919 0.852 RESID 107 (A): 3.522 ----- -0.106 1.193 -0.259 -0.180 RESID 108 (F): 6.474 ----- -0.473 0.206 -0.493 0.233 RESID 109 (S): -3.071 ----- 0.185 -3.633 -0.455 -0.214 RESID 110 (D): -1.913 ----- -0.171 0.223 -2.587 -0.293 RESID 111 (L): -0.902 ----- 0.737 -0.624 -1.220 -0.236 RESID 112 (T): -5.678 ----- 0.972 -2.164 -0.962 0.704 RESID 113 (S): 0.520 ----- -0.933 -0.284 -1.161 -0.319 RESID 114 (Q): -2.495 ----- -1.659 -1.639 -0.942 -0.579 RESID 115 (L): 0.171 ----- -1.126 -1.894 -0.062 -0.668 RESID 116 (H): 5.085 ----- -1.231 -0.368 0.090 0.550 RESID 117 (I): 10.970 ----- 0.720 -0.086 0.581 0.360 RESID 118 (T): 1.006 ----- ----- -6.620 -3.801 0.928 RESID 120 (G): 1.689 ----- 6.691 -0.437 ----- 0.270 RESID 121 (T): -4.318 ----- 3.441 0.541 -4.812 -0.831 RESID 122 (A): -2.252 ----- -0.787 -1.610 -0.312 0.371 RESID 123 (Y): 4.230 ----- -1.787 -0.884 -1.012 0.365 RESID 124 (Q): -4.605 ----- -0.518 -0.504 -1.114 1.128 RESID 125 (S): -1.858 ----- 3.529 0.005 -1.656 -0.434 RESID 126 (F): -8.715 ----- -2.181 0.458 -0.614 -1.577 RESID 127 (E): -0.173 ----- -1.829 -1.608 -0.701 0.052 RESID 128 (Q): -3.706 ----- -0.164 -0.234 -1.899 -0.059 RESID 129 (V): -1.510 ----- -0.462 -1.243 -0.695 -1.551 RESID 130 (V): 0.513 ----- 0.287 -0.048 -0.774 0.559 RESID 131 (N): -1.789 ----- 1.114 -2.454 -2.333 0.227 RESID 132 (E): -0.963 ----- 0.386 -1.148 -2.233 -1.045 RESID 133 (L): 1.309 ----- 0.392 0.176 -2.414 0.066 RESID 134 (F): -5.538 ----- -0.720 -0.323 -2.165 -1.413 RESID 135 (R): 2.311 ----- 0.252 -0.114 -1.799 -0.887 RESID 136 (D): 1.437 ----- -0.978 0.104 -2.680 0.622 RESID 137 (G): -1.533 ----- -1.833 -3.949 ----- -0.671 RESID 138 (V): -0.645 ----- 0.533 -0.242 -1.856 0.186 RESID 139 (N): -6.352 ----- -1.417 -1.575 0.053 -1.893 RESID 140 (W): -7.642 ----- 0.240 2.002 0.790 0.106 RESID 141 (G): -0.418 ----- 1.809 0.398 ----- 0.481 RESID 142 (R): -1.568 ----- -0.746 -0.681 -0.306 0.682 RESID 143 (I): 1.484 ----- 1.279 0.768 -2.556 -0.935 RESID 144 (V): 2.541 ----- 0.043 1.389 -0.601 0.647 RESID 145 (A): -1.220 ----- -1.838 -0.663 -1.595 0.375 RESID 146 (F): -1.226 ----- 3.065 0.279 -1.172 -0.432 RESID 147 (F): -0.410 ----- 1.430 -1.674 0.807 -0.073 RESID 148 (S): 0.525 ----- 1.199 2.604 -0.030 0.823 RESID 149 (F): 2.663 ----- -0.675 -0.230 -1.978 1.636 RESID 150 (G): 1.785 ----- 2.748 2.397 ----- -0.121 RESID 151 (G): 0.297 ----- -0.557 1.185 ----- 1.361 RESID 152 (A): -1.346 ----- -1.241 -0.357 -1.361 1.245 RESID 153 (L): 1.829 ----- 1.641 -1.477 -0.419 0.612 RESID 154 (C): 0.353 ----- 0.595 -2.146 -1.216 0.752 RESID 155 (V): -1.999 ----- -2.297 -0.347 -0.723 0.724 RESID 156 (E): 0.067 ----- -0.771 2.683 -2.283 0.556 RESID 157 (S): -2.569 ----- -1.271 0.839 -1.938 -0.715 RESID 158 (V): -0.746 ----- -2.919 -0.467 -1.649 -0.145 RESID 159 (D): 7.093 ----- 0.299 1.443 -1.138 0.729 RESID 160 (K): -2.654 ----- -2.398 -2.971 -2.237 0.027 RESID 161 (E): -0.666 ----- -0.288 -0.019 -6.942 0.118 RESID 162 (M): 3.744 ----- 2.370 -3.951 -4.042 0.261 RESID 163 (Q): 3.791 ----- 2.849 3.123 -2.282 0.445 RESID 164 (V): -3.793 ----- -0.505 -1.472 -1.638 -0.265 RESID 165 (L): -1.866 ----- -0.584 -1.953 -1.593 -0.448 RESID 166 (V): 0.707 ----- -1.094 -0.037 -1.799 -1.198 RESID 167 (S): -4.549 ----- 0.294 -1.881 -1.413 0.178 RESID 168 (R): 0.808 ----- -3.016 1.199 -2.078 -1.015 RESID 169 (I): -2.400 ----- 0.046 -1.691 -1.097 -0.589 RESID 170 (A): -1.966 ----- -0.219 -1.538 -1.167 -1.041 RESID 171 (A): -0.551 ----- 1.586 -0.359 -2.003 -0.406 RESID 172 (W): 1.270 ----- 0.395 -2.508 -2.525 0.610 RESID 173 (M): -1.924 ----- -2.218 1.486 -3.634 -0.225 RESID 174 (A): 1.664 ----- -0.662 -0.506 -1.308 0.214 RESID 175 (T): -0.536 ----- -1.779 -0.754 -0.968 0.829 RESID 176 (Y): 0.470 ----- 1.789 1.619 -0.469 0.588 RESID 177 (L): -0.160 ----- -1.187 -0.235 -0.082 -0.177 RESID 178 (N): 1.324 ----- -1.555 1.298 -0.227 0.475 RESID 179 (D): -5.610 ----- 0.772 -1.132 -1.933 0.160 RESID 180 (H): -2.059 ----- 0.883 -0.190 -1.953 0.494 RESID 181 (L): -5.098 ----- -1.141 -1.194 -0.765 -0.431 RESID 182 (E): 0.058 ----- ----- -0.432 -1.757 0.381 RESID 184 (W): -2.313 ----- 1.413 5.597 -0.881 -0.466 RESID 185 (I): 3.268 ----- 0.253 0.171 -1.298 0.090 RESID 186 (Q): -2.998 ----- 1.679 -0.799 -2.034 0.004 RESID 187 (E): -0.144 ----- -1.365 -0.829 -1.651 -0.495 RESID 188 (N): 0.228 ----- -1.612 0.642 -1.718 -0.870 RESID 189 (G): -2.078 ----- -0.080 -0.638 ----- -0.232 RESID 190 (G): -0.008 ----- -2.319 -3.259 ----- 0.026 RESID 191 (W): -2.967 ----- 0.023 -0.783 -0.366 0.861 RESID 192 (D): -1.818 ----- 0.365 -0.617 -0.883 0.228 RESID 193 (T): -1.628 ----- -0.711 -0.756 -1.655 -0.766 RESID 194 (F): -0.904 ----- -0.235 0.171 -1.976 -1.665 RESID 195 (V): -0.069 ----- 0.304 0.366 -0.609 -0.460 RESID 196 (E): 0.247 ----- -0.590 -0.861 -0.989 0.093 RESID 197 (L): 0.148 ----- 0.779 -1.250 -0.042 -0.349 RESID 198 (Y): -2.309 ----- 2.423 1.479 -2.279 0.285 RESID 199 (G): 2.228 ----- 0.215 -1.107 ----- 0.501 RESID 200 (N): 0.514 ----- -0.544 -0.544 -2.185 0.522 RESID 201 (N): 1.713 ----- 0.988 0.946 0.313 -0.323 RESID 202 (A): 3.585 ----- 1.872 0.036 -2.108 0.044 RESID 203 (A): 1.050 ----- 0.896 -0.337 -0.162 -0.148 RESID 204 (A): 0.983 ----- 0.354 0.816 -2.164 0.079 RESID 205 (E): -1.223 ----- -0.113 -1.278 -1.556 -0.426 RESID 206 (S): 3.484 ----- 0.893 0.160 -1.292 0.058 RESID 207 (R): 2.380 ----- 0.903 -1.433 -0.797 -0.466 RESID 208 (K): 3.302 ----- 1.394 -0.455 -2.850 -0.023 RESID 209 (G): -0.576 ----- -0.223 -0.667 ----- 0.193 RESID 210 (Q): 1.170 ----- 2.280 0.073 -2.518 -0.116 RESID 211 (E): 1.024 ----- -0.011 0.212 -0.963 -0.286 DATA CS_STAT_INFO N RMS: 2.932 ppm Count: 202 Average Difference: 0.017 +/- 2.939 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: 1.403 ppm Count: 192 Average Difference: -0.092 +/- 1.403 ppm DATA CS_STAT_INFO CA RMS: 1.805 ppm Count: 202 Average Difference: 0.559 +/- 1.720 ppm DATA CS_STAT_INFO CB RMS: 1.896 ppm Count: 187 Average Difference: 1.216 +/- 1.459 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 202 Average Difference: 0.044 +/- 0.592 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (H): N 117.497 117.497 118.247 -0.750 RESID 2 (H): CA 56.562 56.562 56.541 0.021 RESID 2 (H): CB 38.023 38.023 31.800 6.223 RESID 2 (H): H 7.419 7.419 8.296 -0.877 RESID 4 (M): N 119.344 119.344 121.019 -1.675 RESID 4 (M): C 176.438 176.438 176.048 0.390 RESID 4 (M): CA 55.341 55.341 56.954 -1.613 RESID 4 (M): CB 29.313 29.313 33.272 -3.959 RESID 4 (M): H 8.115 8.115 7.858 0.257 RESID 5 (S): N 116.171 116.171 112.768 3.403 RESID 5 (S): C 174.320 174.320 173.467 0.853 RESID 5 (S): CA 57.898 57.898 58.225 -0.327 RESID 5 (S): CB 62.533 62.533 64.865 -2.332 RESID 5 (S): H 8.224 8.224 8.082 0.142 RESID 6 (Q): N 122.369 122.369 119.931 2.438 RESID 6 (Q): C 176.418 176.418 176.241 0.177 RESID 6 (Q): CA 55.900 55.900 55.731 0.169 RESID 6 (Q): CB 28.810 28.810 29.823 -1.012 RESID 6 (Q): H 8.337 8.337 7.925 0.412 RESID 7 (S): N 116.584 116.584 117.337 -0.753 RESID 7 (S): C 175.859 175.859 175.443 0.416 RESID 7 (S): CA 56.260 56.260 62.103 -5.843 RESID 7 (S): CB 61.916 61.916 62.611 -0.695 RESID 7 (S): H 8.221 8.221 8.429 -0.208 RESID 8 (N): N 119.373 119.373 120.002 -0.629 RESID 8 (N): C 177.259 177.259 176.712 0.547 RESID 8 (N): CA 53.207 53.207 56.723 -3.516 RESID 8 (N): CB 36.664 36.664 38.864 -2.200 RESID 8 (N): H 8.375 8.375 8.038 0.337 RESID 9 (R): N 119.039 119.039 119.038 0.001 RESID 9 (R): C 176.977 176.977 177.847 -0.870 RESID 9 (R): CA 58.006 58.006 58.722 -0.716 RESID 9 (R): CB 31.310 31.310 29.970 1.340 RESID 9 (R): H 7.815 7.815 8.269 -0.454 RESID 10 (E): N 117.158 117.158 119.198 -2.040 RESID 10 (E): C 179.475 179.475 178.029 1.446 RESID 10 (E): CA 55.497 55.497 58.259 -2.762 RESID 10 (E): CB 28.993 28.993 30.432 -1.439 RESID 10 (E): H 7.949 7.949 7.524 0.425 RESID 11 (L): N 119.880 119.880 122.532 -2.652 RESID 11 (L): C 178.096 178.096 177.652 0.444 RESID 11 (L): CA 57.201 57.201 57.715 -0.514 RESID 11 (L): CB 39.918 39.918 41.659 -1.741 RESID 11 (L): H 7.807 7.807 8.056 -0.249 RESID 12 (V): N 117.702 117.702 117.768 -0.066 RESID 12 (V): C 176.377 176.377 177.320 -0.943 RESID 12 (V): CA 67.088 67.088 65.903 1.185 RESID 12 (V): CB 30.968 30.968 31.931 -0.963 RESID 12 (V): H 7.690 7.690 7.542 0.148 RESID 13 (V): N 116.258 116.258 114.064 2.194 RESID 13 (V): C 178.416 178.416 177.108 1.308 RESID 13 (V): CA 65.912 65.912 65.502 0.410 RESID 13 (V): CB 28.593 28.593 30.491 -1.899 RESID 13 (V): H 8.225 8.225 7.839 0.386 RESID 14 (D): N 120.362 120.362 121.626 -1.264 RESID 14 (D): C 177.040 177.040 178.042 -1.002 RESID 14 (D): CA 57.978 57.978 57.222 0.756 RESID 14 (D): CB 42.258 42.258 40.322 1.936 RESID 14 (D): H 7.967 7.967 7.479 0.488 RESID 15 (F): N 119.747 119.747 119.915 -0.168 RESID 15 (F): C 177.876 177.876 177.767 0.109 RESID 15 (F): CA 62.475 62.475 61.045 1.429 RESID 15 (F): CB 38.582 38.582 39.145 -0.563 RESID 15 (F): H 8.308 8.308 7.638 0.670 RESID 16 (L): N 116.203 116.203 121.019 -4.816 RESID 16 (L): C 175.618 175.618 179.418 -3.800 RESID 16 (L): CA 57.578 57.578 57.873 -0.295 RESID 16 (L): CB 40.340 40.340 40.909 -0.569 RESID 16 (L): H 8.718 8.718 7.693 1.025 RESID 17 (S): N 113.607 113.607 115.308 -1.701 RESID 17 (S): C 176.980 176.980 177.465 -0.485 RESID 17 (S): CA 62.150 62.150 62.010 0.140 RESID 17 (S): CB 60.854 60.854 63.270 -2.416 RESID 17 (S): H 8.338 8.338 8.674 -0.336 RESID 18 (Y): N 124.591 124.591 121.162 3.429 RESID 18 (Y): C 177.996 177.996 178.101 -0.105 RESID 18 (Y): CA 59.279 59.279 60.387 -1.108 RESID 18 (Y): CB 36.345 36.345 38.249 -1.904 RESID 18 (Y): H 8.228 8.228 8.508 -0.280 RESID 19 (K): N 119.761 119.761 119.683 0.078 RESID 19 (K): C 179.841 179.841 179.388 0.453 RESID 19 (K): CA 56.083 56.083 59.307 -3.224 RESID 19 (K): CB 28.650 28.650 32.191 -3.541 RESID 19 (K): H 8.230 8.230 8.365 -0.135 RESID 20 (L): N 118.077 118.077 119.582 -1.505 RESID 20 (L): C 179.654 179.654 178.985 0.669 RESID 20 (L): CA 57.978 57.978 56.889 1.089 RESID 20 (L): CB 39.438 39.438 40.864 -1.426 RESID 20 (L): H 8.534 8.534 7.915 0.619 RESID 21 (S): N 117.073 117.073 114.698 2.375 RESID 21 (S): C 178.204 178.204 176.698 1.506 RESID 21 (S): CA 60.375 60.375 61.030 -0.655 RESID 21 (S): CB 61.836 61.836 62.802 -0.966 RESID 21 (S): H 8.239 8.239 7.804 0.435 RESID 22 (Q): N 122.767 122.767 119.243 3.524 RESID 22 (Q): C 176.997 176.997 176.550 0.447 RESID 22 (Q): CA 57.578 57.578 58.051 -0.473 RESID 22 (Q): CB 27.132 27.132 29.420 -2.288 RESID 22 (Q): H 7.632 7.632 7.719 -0.087 RESID 23 (K): N 116.016 116.016 113.494 2.522 RESID 23 (K): C 175.419 175.419 175.768 -0.349 RESID 23 (K): CA 52.943 52.943 56.483 -3.540 RESID 23 (K): CB 31.048 31.048 32.164 -1.116 RESID 23 (K): H 7.167 7.167 7.782 -0.615 RESID 24 (G): N 105.329 105.329 108.151 -2.822 RESID 24 (G): C 173.680 173.680 174.196 -0.516 RESID 24 (G): CA 44.313 44.313 44.325 -0.012 RESID 24 (G): H 7.504 7.504 8.578 -1.074 RESID 25 (Y): N 119.528 119.528 119.135 0.393 RESID 25 (Y): C 174.779 174.779 174.975 -0.196 RESID 25 (Y): CA 57.761 57.761 57.762 -0.001 RESID 25 (Y): CB 39.301 39.301 38.437 0.864 RESID 25 (Y): H 7.817 7.817 7.908 -0.091 RESID 26 (S): N 115.815 115.815 116.949 -1.134 RESID 26 (S): C 173.860 173.860 173.926 -0.066 RESID 26 (S): CA 56.083 56.083 57.885 -1.802 RESID 26 (S): CB 63.275 63.275 63.664 -0.389 RESID 26 (S): H 8.475 8.475 7.974 0.501 RESID 27 (W): N 126.476 126.476 122.704 3.772 RESID 27 (W): C 174.141 174.141 177.912 -3.771 RESID 27 (W): CA 58.400 58.400 60.320 -1.920 RESID 27 (W): CB 29.210 29.210 28.945 0.265 RESID 27 (W): H 8.720 8.720 8.374 0.346 RESID 28 (S): N 114.011 114.011 112.662 1.349 RESID 28 (S): C 172.859 172.859 176.549 -3.690 RESID 28 (S): CA 66.186 66.186 60.411 5.775 RESID 28 (S): CB 61.996 61.996 62.712 -0.717 RESID 28 (S): H 8.034 8.034 8.271 -0.237 RESID 29 (Q): N 120.138 120.138 120.756 -0.618 RESID 29 (Q): C 177.250 177.250 176.612 0.638 RESID 29 (Q): CA 55.170 55.170 58.276 -3.106 RESID 29 (Q): CB 28.339 28.339 29.463 -1.125 RESID 29 (Q): H 7.323 7.323 7.599 -0.276 RESID 30 (F): N 113.775 113.775 114.646 -0.871 RESID 30 (F): C 176.814 176.814 174.878 1.936 RESID 30 (F): CA 56.163 56.163 57.232 -1.069 RESID 30 (F): CB 37.840 37.840 40.145 -2.305 RESID 30 (F): H 6.778 6.778 7.618 -0.840 RESID 31 (S): N 113.941 113.941 117.036 -3.095 RESID 31 (S): C 173.487 173.487 174.674 -1.187 RESID 31 (S): CA 57.841 57.841 60.901 -3.059 RESID 31 (S): CB 63.275 63.275 63.599 -0.324 RESID 31 (S): H 7.530 7.530 7.959 -0.429 RESID 32 (D): N 122.131 122.131 119.482 2.649 RESID 32 (D): C 175.938 175.938 175.819 0.119 RESID 32 (D): CA 53.446 53.446 54.799 -1.353 RESID 32 (D): CB 39.701 39.701 39.861 -0.160 RESID 32 (D): H 8.223 8.223 8.642 -0.419 RESID 33 (V): N 118.703 118.703 118.919 -0.216 RESID 33 (V): C 176.001 176.001 177.084 -1.083 RESID 33 (V): CA 61.574 61.574 63.566 -1.992 RESID 33 (V): CB 31.310 31.310 32.449 -1.139 RESID 33 (V): H 7.813 7.813 8.218 -0.405 RESID 34 (E): N 123.764 123.764 120.472 3.292 RESID 34 (E): C 176.340 176.340 175.284 1.056 RESID 34 (E): CA 55.523 55.523 55.846 -0.323 RESID 34 (E): CB 28.993 28.993 28.049 0.944 RESID 34 (E): H 8.295 8.295 8.394 -0.099 RESID 35 (E): N 121.359 121.359 118.369 2.990 RESID 35 (E): C 175.838 175.838 175.572 0.266 RESID 35 (E): CA 56.163 56.163 57.328 -1.165 RESID 35 (E): CB 28.913 28.913 28.049 0.864 RESID 35 (E): H 8.017 8.017 7.927 0.090 RESID 36 (N): N 119.106 119.106 118.209 0.897 RESID 36 (N): C 174.719 174.719 175.583 -0.864 RESID 36 (N): CA 52.704 52.704 52.524 0.180 RESID 36 (N): CB 37.680 37.680 39.955 -2.275 RESID 36 (N): H 8.355 8.355 8.859 -0.504 RESID 37 (R): N 121.744 121.744 119.636 2.108 RESID 37 (R): C 176.158 176.158 177.195 -1.037 RESID 37 (R): CA 55.261 55.261 57.513 -2.252 RESID 37 (R): CB 29.290 29.290 30.827 -1.537 RESID 37 (R): H 8.202 8.202 8.016 0.186 RESID 38 (T): N 115.798 115.798 114.994 0.804 RESID 38 (T): C 174.120 174.120 173.720 0.400 RESID 38 (T): CA 61.254 61.254 61.926 -0.672 RESID 38 (T): CB 68.686 68.686 69.378 -0.692 RESID 38 (T): H 8.165 8.165 8.424 -0.259 RESID 39 (E): N 123.018 123.018 120.836 2.182 RESID 39 (E): C 175.359 175.359 175.186 0.173 RESID 39 (E): CA 55.341 55.341 56.569 -1.228 RESID 39 (E): CB 29.050 29.050 29.710 -0.660 RESID 39 (E): H 8.286 8.286 8.251 0.035 RESID 40 (A): N 126.206 126.206 127.657 -1.451 RESID 40 (A): CA 49.587 49.587 51.286 -1.699 RESID 40 (A): CB 16.824 16.824 19.488 -2.664 RESID 40 (A): H 8.266 8.266 8.103 0.163 RESID 42 (E): N 121.227 121.227 116.683 4.544 RESID 42 (E): C 176.857 176.857 175.209 1.648 RESID 42 (E): CA 56.322 56.322 55.905 0.417 RESID 42 (E): CB 29.233 29.233 30.822 -1.589 RESID 42 (E): H 8.449 8.449 8.285 0.164 RESID 43 (G): N 110.018 110.018 110.667 -0.649 RESID 43 (G): C 174.180 174.180 173.800 0.380 RESID 43 (G): CA 44.496 44.496 45.077 -0.581 RESID 43 (G): H 8.404 8.404 9.004 -0.600 RESID 44 (T): N 113.043 113.043 113.396 -0.353 RESID 44 (T): C 174.599 174.599 174.023 0.576 RESID 44 (T): CA 61.174 61.174 61.910 -0.736 RESID 44 (T): CB 68.766 68.766 69.640 -0.874 RESID 44 (T): H 7.960 7.960 8.040 -0.080 RESID 45 (E): N 122.967 122.967 122.100 0.867 RESID 45 (E): C 177.119 177.119 176.587 0.532 RESID 45 (E): CA 56.915 56.915 55.960 0.955 RESID 45 (E): CB 28.571 28.571 29.968 -1.397 RESID 45 (E): H 8.520 8.520 8.236 0.284 RESID 46 (S): N 115.037 115.037 115.033 0.004 RESID 46 (S): C 176.105 176.105 175.465 0.640 RESID 46 (S): CA 58.240 58.240 57.684 0.556 RESID 46 (S): CB 62.236 62.236 63.619 -1.383 RESID 46 (S): H 8.044 8.044 8.055 -0.011 RESID 47 (E): N 122.848 122.848 123.219 -0.371 RESID 47 (E): C 177.319 177.319 176.573 0.746 RESID 47 (E): CA 56.882 56.882 58.272 -1.390 RESID 47 (E): CB 27.155 27.155 29.515 -2.360 RESID 47 (E): H 8.455 8.455 7.953 0.502 RESID 48 (M): N 119.852 119.852 117.442 2.410 RESID 48 (M): C 176.280 176.280 175.505 0.775 RESID 48 (M): CA 55.204 55.204 55.642 -0.438 RESID 48 (M): CB 28.993 28.993 32.168 -3.175 RESID 48 (M): H 8.112 8.112 8.356 -0.244 RESID 49 (E): N 121.577 121.577 122.540 -0.963 RESID 49 (E): C 175.978 175.978 176.572 -0.594 RESID 49 (E): CA 55.843 55.843 57.323 -1.480 RESID 49 (E): CB 28.970 28.970 30.204 -1.234 RESID 49 (E): H 8.313 8.313 8.542 -0.229 RESID 50 (T): N 117.663 117.663 111.402 6.261 RESID 50 (T): CA 58.959 58.959 59.623 -0.664 RESID 50 (T): CB 68.606 68.606 68.946 -0.340 RESID 50 (T): H 8.150 8.150 7.664 0.486 RESID 52 (S): N 115.578 115.578 115.058 0.520 RESID 52 (S): C 174.200 174.200 175.109 -0.909 RESID 52 (S): CA 57.818 57.818 60.179 -2.361 RESID 52 (S): CB 62.613 62.613 63.454 -0.841 RESID 52 (S): H 8.273 8.273 8.197 0.076 RESID 53 (A): N 125.481 125.481 120.195 5.286 RESID 53 (A): C 177.676 177.676 176.422 1.254 RESID 53 (A): CA 51.665 51.665 52.006 -0.341 RESID 53 (A): CB 17.783 17.783 20.079 -2.296 RESID 53 (A): H 8.198 8.198 7.546 0.652 RESID 54 (I): N 118.586 118.586 119.860 -1.274 RESID 54 (I): C 174.277 174.277 174.911 -0.634 RESID 54 (I): CA 61.494 61.494 62.605 -1.111 RESID 54 (I): CB 37.304 37.304 36.131 1.173 RESID 54 (I): H 7.934 7.934 8.677 -0.743 RESID 55 (N): N 121.388 121.388 123.617 -2.229 RESID 55 (N): C 175.159 175.159 174.610 0.549 RESID 55 (N): CA 52.646 52.646 52.476 0.170 RESID 55 (N): CB 37.783 37.783 40.243 -2.460 RESID 55 (N): H 8.340 8.340 7.899 0.441 RESID 56 (G): N 108.575 108.575 107.284 1.291 RESID 56 (G): C 173.083 173.083 173.850 -0.767 RESID 56 (G): CA 44.393 44.393 45.546 -1.153 RESID 56 (G): H 8.135 8.135 8.819 -0.684 RESID 57 (N): N 118.964 118.964 117.938 1.026 RESID 57 (N): CA 58.115 58.115 52.047 6.069 RESID 57 (N): CB 37.828 37.828 39.187 -1.359 RESID 57 (N): H 8.023 8.023 8.086 -0.063 RESID 59 (S): N 114.720 114.720 111.964 2.756 RESID 59 (S): C 174.182 174.182 172.962 1.220 RESID 59 (S): CA 58.217 58.217 58.005 0.212 RESID 59 (S): CB 62.133 62.133 63.806 -1.673 RESID 59 (S): H 8.196 8.196 7.560 0.636 RESID 60 (W): N 121.715 121.715 121.311 0.404 RESID 60 (W): C 177.557 177.557 176.187 1.370 RESID 60 (W): CA 56.482 56.482 55.248 1.234 RESID 60 (W): CB 28.274 28.274 28.375 -0.101 RESID 60 (W): H 7.739 7.739 7.686 0.053 RESID 61 (H): N 126.423 126.423 118.637 7.786 RESID 61 (H): C 177.557 177.557 175.185 2.372 RESID 61 (H): CA 56.379 56.379 58.344 -1.965 RESID 61 (H): CB 30.032 30.032 29.478 0.554 RESID 61 (H): H 7.861 7.861 8.474 -0.613 RESID 62 (L): N 122.945 122.945 115.557 7.388 RESID 62 (L): C 176.717 176.717 176.275 0.442 RESID 62 (L): CA 53.982 53.982 55.340 -1.358 RESID 62 (L): CB 40.477 40.477 43.033 -2.556 RESID 62 (L): H 7.807 7.807 7.063 0.744 RESID 63 (A): N 123.850 123.850 122.790 1.060 RESID 63 (A): C 179.954 179.954 177.424 2.530 RESID 63 (A): CA 51.448 51.448 54.023 -2.575 RESID 63 (A): CB 17.383 17.383 17.605 -0.222 RESID 63 (A): H 8.086 8.086 7.311 0.775 RESID 64 (D): N 118.641 118.641 119.978 -1.337 RESID 64 (D): C 175.601 175.601 174.974 0.627 RESID 64 (D): CA 53.366 53.366 55.328 -1.962 RESID 64 (D): CB 39.941 39.941 39.482 0.459 RESID 64 (D): H 8.100 8.100 8.362 -0.262 RESID 65 (S): N 116.272 116.272 113.414 2.858 RESID 65 (S): CA 55.443 55.443 56.054 -0.611 RESID 65 (S): CB 62.396 62.396 64.854 -2.458 RESID 65 (S): H 7.990 7.990 7.916 0.074 RESID 67 (A): N 123.345 123.345 126.992 -3.647 RESID 67 (A): C 175.914 175.914 176.489 -0.575 RESID 67 (A): CA 51.528 51.528 52.421 -0.893 RESID 67 (A): CB 17.566 17.566 18.406 -0.840 RESID 67 (A): H 8.169 8.169 8.401 -0.232 RESID 68 (V): N 118.753 118.753 119.132 -0.379 RESID 68 (V): CA 61.037 61.037 62.742 -1.705 RESID 68 (V): CB 31.310 31.310 33.148 -1.838 RESID 68 (V): H 7.909 7.909 7.361 0.548 RESID 69 (N): N 121.462 121.462 123.714 -2.252 RESID 69 (N): C 175.399 175.399 174.320 1.079 RESID 69 (N): CA 52.726 52.726 53.141 -0.415 RESID 69 (N): CB 37.783 37.783 41.211 -3.428 RESID 69 (N): H 8.369 8.369 8.168 0.201 RESID 70 (G): N 109.223 109.223 108.590 0.633 RESID 70 (G): C 177.057 177.057 173.822 3.235 RESID 70 (G): CA 44.553 44.553 45.807 -1.254 RESID 70 (G): H 8.248 8.248 9.106 -0.858 RESID 71 (A): N 123.297 123.297 122.973 0.324 RESID 71 (A): C 175.459 175.459 176.908 -1.449 RESID 71 (A): CA 51.767 51.767 52.682 -0.915 RESID 71 (A): CB 17.543 17.543 18.219 -0.676 RESID 71 (A): H 8.065 8.065 8.305 -0.240 RESID 72 (T): N 112.143 112.143 113.110 -0.967 RESID 72 (T): C 174.999 174.999 173.871 1.128 RESID 72 (T): CA 61.094 61.094 62.111 -1.017 RESID 72 (T): CB 68.766 68.766 68.817 -0.051 RESID 72 (T): H 8.024 8.024 8.363 -0.339 RESID 73 (G): N 110.366 110.366 108.557 1.809 RESID 73 (G): C 177.297 177.297 175.037 2.260 RESID 73 (G): CA 44.473 44.473 45.105 -0.631 RESID 73 (G): H 8.227 8.227 8.309 -0.082 RESID 74 (H): N 117.513 117.513 120.181 -2.668 RESID 74 (H): C 177.414 177.414 177.436 -0.022 RESID 74 (H): CA 58.006 58.006 57.713 0.293 RESID 74 (H): CB 27.155 27.155 29.180 -2.025 RESID 74 (H): H 7.853 7.853 8.583 -0.730 RESID 75 (S): N 116.418 116.418 115.897 0.521 RESID 75 (S): C 175.832 175.832 175.976 -0.144 RESID 75 (S): CA 60.514 60.514 60.163 0.351 RESID 75 (S): CB 62.156 62.156 62.631 -0.475 RESID 75 (S): H 8.169 8.169 7.920 0.249 RESID 76 (S): N 117.428 117.428 116.482 0.946 RESID 76 (S): C 176.360 176.360 174.546 1.814 RESID 76 (S): CA 60.398 60.398 60.124 0.274 RESID 76 (S): CB 61.676 61.676 63.451 -1.775 RESID 76 (S): H 8.253 8.253 7.596 0.657 RESID 77 (S): N 116.656 116.656 114.430 2.226 RESID 77 (S): C 174.420 174.420 173.506 0.914 RESID 77 (S): CA 58.160 58.160 58.489 -0.329 RESID 77 (S): CB 62.156 62.156 62.683 -0.527 RESID 77 (S): H 8.240 8.240 7.948 0.292 RESID 78 (L): N 123.323 123.323 116.997 6.326 RESID 78 (L): C 176.960 176.960 177.164 -0.204 RESID 78 (L): CA 54.484 54.484 56.158 -1.674 RESID 78 (L): CB 40.877 40.877 41.892 -1.015 RESID 78 (L): H 8.125 8.125 7.833 0.292 RESID 79 (D): N 120.229 120.229 120.445 -0.216 RESID 79 (D): C 175.698 175.698 176.175 -0.477 RESID 79 (D): CA 53.685 53.685 55.136 -1.451 RESID 79 (D): CB 40.260 40.260 41.329 -1.069 RESID 79 (D): H 8.080 8.080 8.405 -0.325 RESID 80 (A): N 124.162 124.162 120.544 3.618 RESID 80 (A): C 174.240 174.240 175.767 -1.527 RESID 80 (A): CA 51.745 51.745 51.574 0.171 RESID 80 (A): CB 17.783 17.783 20.577 -2.794 RESID 80 (A): H 8.021 8.021 7.610 0.411 RESID 81 (R): N 119.064 119.064 121.071 -2.007 RESID 81 (R): C 175.961 175.961 176.078 -0.117 RESID 81 (R): CA 60.398 60.398 55.366 5.032 RESID 81 (R): CB 31.390 31.390 31.348 0.042 RESID 81 (R): H 7.988 7.988 8.642 -0.654 RESID 82 (E): N 121.381 121.381 120.608 0.773 RESID 82 (E): C 175.858 175.858 174.801 1.057 RESID 82 (E): CA 55.843 55.843 56.658 -0.815 RESID 82 (E): CB 28.993 28.993 29.742 -0.749 RESID 82 (E): H 8.269 8.269 8.673 -0.404 RESID 83 (V): N 122.576 122.576 117.344 5.232 RESID 83 (V): C 176.340 176.340 174.570 1.770 RESID 83 (V): CA 61.197 61.197 60.930 0.267 RESID 83 (V): CB 29.392 29.392 33.893 -4.501 RESID 83 (V): H 8.664 8.664 7.772 0.892 RESID 84 (I): N 125.510 125.510 117.660 7.850 RESID 84 (I): CA 57.738 57.738 57.603 0.135 RESID 84 (I): CB 37.121 37.121 39.293 -2.172 RESID 84 (I): H 8.282 8.282 8.275 0.007 RESID 86 (M): N 121.740 121.740 122.130 -0.390 RESID 86 (M): C 174.882 174.882 176.658 -1.776 RESID 86 (M): CA 55.580 55.580 57.945 -2.365 RESID 86 (M): CB 28.890 28.890 33.309 -4.419 RESID 86 (M): H 8.264 8.264 8.576 -0.312 RESID 87 (A): N 124.732 124.732 118.442 6.290 RESID 87 (A): C 175.941 175.941 175.444 0.497 RESID 87 (A): CA 49.850 49.850 52.876 -3.026 RESID 87 (A): CB 17.566 17.566 19.430 -1.864 RESID 87 (A): H 8.079 8.079 8.118 -0.039 RESID 88 (A): N 121.664 121.664 119.057 2.607 RESID 88 (A): C 177.523 177.523 176.163 1.360 RESID 88 (A): CA 56.151 56.151 52.837 3.314 RESID 88 (A): CB 17.463 17.463 18.851 -1.388 RESID 88 (A): H 7.951 7.951 7.793 0.158 RESID 89 (V): N 119.415 119.415 118.273 1.142 RESID 89 (V): C 176.857 176.857 175.629 1.228 RESID 89 (V): CA 61.836 61.836 62.950 -1.114 RESID 89 (V): CB 31.071 31.071 31.000 0.071 RESID 89 (V): H 8.161 8.161 8.078 0.083 RESID 90 (K): N 121.221 121.221 117.969 3.252 RESID 90 (K): C 175.559 175.559 177.573 -2.014 RESID 90 (K): CA 56.083 56.083 57.511 -1.428 RESID 90 (K): CB 28.913 28.913 33.115 -4.202 RESID 90 (K): H 8.529 8.529 7.728 0.801 RESID 91 (Q): N 115.879 115.879 118.159 -2.280 RESID 91 (Q): C 176.950 176.950 177.539 -0.589 RESID 91 (Q): CA 57.921 57.921 58.353 -0.432 RESID 91 (Q): CB 27.235 27.235 28.093 -0.858 RESID 91 (Q): H 7.973 7.973 8.230 -0.257 RESID 92 (A): N 119.538 119.538 123.319 -3.781 RESID 92 (A): C 179.537 179.537 179.124 0.413 RESID 92 (A): CA 54.245 54.245 55.159 -0.914 RESID 92 (A): CB 16.767 16.767 18.488 -1.721 RESID 92 (A): H 7.661 7.661 7.686 -0.025 RESID 93 (L): N 120.236 120.236 115.846 4.390 RESID 93 (L): C 179.075 179.075 179.204 -0.129 RESID 93 (L): CA 57.787 57.787 56.826 0.961 RESID 93 (L): CB 40.557 40.557 40.430 0.127 RESID 93 (L): H 8.544 8.544 8.399 0.145 RESID 94 (R): N 118.361 118.361 119.935 -1.574 RESID 94 (R): C 178.396 178.396 178.577 -0.181 RESID 94 (R): CA 59.736 59.736 59.759 -0.023 RESID 94 (R): CB 28.091 28.091 29.925 -1.835 RESID 94 (R): H 8.057 8.057 7.461 0.596 RESID 95 (E): N 115.851 115.851 119.969 -4.118 RESID 95 (E): C 179.794 179.794 178.461 1.333 RESID 95 (E): CA 58.217 58.217 59.553 -1.337 RESID 95 (E): CB 28.091 28.091 29.744 -1.653 RESID 95 (E): H 7.737 7.737 7.974 -0.237 RESID 96 (A): N 122.958 122.958 120.768 2.190 RESID 96 (A): C 181.313 181.313 179.993 1.320 RESID 96 (A): CA 54.302 54.302 54.920 -0.618 RESID 96 (A): CB 17.703 17.703 18.525 -0.822 RESID 96 (A): H 8.824 8.824 8.034 0.790 RESID 97 (G): N 108.363 108.363 107.539 0.824 RESID 97 (G): C 178.177 178.177 175.877 2.300 RESID 97 (G): CA 45.991 45.991 47.243 -1.252 RESID 97 (G): H 9.088 9.088 8.298 0.790 RESID 98 (D): N 122.197 122.197 121.810 0.387 RESID 98 (D): C 178.715 178.715 177.774 0.941 RESID 98 (D): CA 57.019 57.019 57.441 -0.422 RESID 98 (D): CB 38.479 38.479 41.125 -2.646 RESID 98 (D): H 8.102 8.102 7.886 0.216 RESID 99 (E): N 120.103 120.103 120.149 -0.046 RESID 99 (E): C 179.513 179.513 178.652 0.861 RESID 99 (E): CA 53.752 53.752 59.657 -5.905 RESID 99 (E): CB 28.491 28.491 29.745 -1.254 RESID 99 (E): H 8.115 8.115 7.761 0.354 RESID 100 (F): N 120.218 120.218 119.753 0.465 RESID 100 (F): C 178.618 178.618 177.496 1.122 RESID 100 (F): CA 57.460 57.460 59.892 -2.432 RESID 100 (F): CB 40.336 40.336 39.057 1.279 RESID 100 (F): H 8.535 8.535 7.908 0.627 RESID 101 (E): N 117.531 117.531 119.672 -2.141 RESID 101 (E): C 177.339 177.339 178.580 -1.241 RESID 101 (E): CA 57.601 57.601 59.474 -1.873 RESID 101 (E): CB 28.593 28.593 29.637 -1.044 RESID 101 (E): H 8.032 8.032 8.057 -0.025 RESID 102 (L): N 116.641 116.641 114.318 2.323 RESID 102 (L): CA 56.588 56.588 56.924 -0.336 RESID 102 (L): CB 40.773 40.773 42.165 -1.392 RESID 102 (L): H 7.369 7.369 7.730 -0.361 RESID 103 (R): N 115.854 115.854 118.304 -2.450 RESID 103 (R): C 177.605 177.605 178.254 -0.649 RESID 103 (R): CA 58.987 58.987 57.335 1.652 RESID 103 (R): CB 31.150 31.150 30.122 1.028 RESID 103 (R): H 7.472 7.472 8.242 -0.770 RESID 104 (Y): N 119.078 119.078 121.984 -2.906 RESID 104 (Y): C 174.962 174.962 177.054 -2.092 RESID 104 (Y): CA 60.841 60.841 59.952 0.889 RESID 104 (Y): CB 36.628 36.628 37.719 -1.091 RESID 104 (Y): H 7.904 7.904 8.448 -0.544 RESID 105 (R): N 119.378 119.378 118.596 0.782 RESID 105 (R): C 178.395 178.395 177.847 0.548 RESID 105 (R): CA 57.921 57.921 58.397 -0.476 RESID 105 (R): CB 27.794 27.794 30.288 -2.494 RESID 105 (R): H 7.195 7.195 8.081 -0.886 RESID 106 (R): N 118.875 118.875 117.801 1.074 RESID 106 (R): C 177.257 177.257 177.331 -0.074 RESID 106 (R): CA 56.915 56.915 56.502 0.413 RESID 106 (R): CB 27.554 27.554 30.528 -2.974 RESID 106 (R): H 8.452 8.452 8.002 0.450 RESID 107 (A): N 121.864 121.864 120.245 1.619 RESID 107 (A): C 175.701 175.701 175.644 0.057 RESID 107 (A): CA 54.644 54.644 53.736 0.908 RESID 107 (A): CB 17.063 17.063 17.642 -0.579 RESID 107 (A): H 7.839 7.839 7.943 -0.104 RESID 108 (F): N 121.984 121.984 117.159 4.825 RESID 108 (F): C 174.982 174.982 175.464 -0.482 RESID 108 (F): CA 57.042 57.042 56.315 0.727 RESID 108 (F): CB 39.838 39.838 39.499 0.339 RESID 108 (F): H 8.392 8.392 8.553 -0.161 RESID 109 (S): N 114.585 114.585 117.850 -3.265 RESID 109 (S): C 175.421 175.421 175.499 -0.078 RESID 109 (S): CA 55.044 55.044 58.611 -3.567 RESID 109 (S): CB 63.241 63.241 63.635 -0.394 RESID 109 (S): H 7.810 7.810 7.725 0.085 RESID 110 (D): N 119.725 119.725 121.260 -1.535 RESID 110 (D): C 178.196 178.196 178.354 -0.158 RESID 110 (D): CA 55.980 55.980 57.103 -1.123 RESID 110 (D): CB 37.840 37.840 40.344 -2.504 RESID 110 (D): H 8.380 8.380 8.293 0.087 RESID 111 (L): N 120.827 120.827 119.934 0.893 RESID 111 (L): C 178.804 178.804 177.909 0.895 RESID 111 (L): CA 57.099 57.099 57.378 -0.279 RESID 111 (L): CB 40.797 40.797 41.614 -0.817 RESID 111 (L): H 7.783 7.783 7.476 0.307 RESID 112 (T): N 109.101 109.101 111.464 -2.363 RESID 112 (T): C 177.157 177.157 176.623 0.534 RESID 112 (T): CA 64.690 64.690 65.852 -1.162 RESID 112 (T): CB 67.407 67.407 68.034 -0.627 RESID 112 (T): H 8.331 8.331 8.277 0.054 RESID 113 (S): N 115.811 115.811 115.971 -0.160 RESID 113 (S): C 175.319 175.319 175.844 -0.525 RESID 113 (S): CA 59.736 59.736 60.252 -0.516 RESID 113 (S): CB 62.213 62.213 63.033 -0.820 RESID 113 (S): H 7.645 7.645 7.669 -0.024 RESID 114 (Q): N 118.421 118.421 119.839 -1.418 RESID 114 (Q): C 175.978 175.978 177.572 -1.594 RESID 114 (Q): CA 56.459 56.459 57.590 -1.131 RESID 114 (Q): CB 28.011 28.011 29.637 -1.626 RESID 114 (Q): H 7.614 7.614 7.734 -0.120 RESID 115 (L): N 118.236 118.236 117.338 0.898 RESID 115 (L): C 176.198 176.198 177.232 -1.034 RESID 115 (L): CA 54.804 54.804 55.670 -0.866 RESID 115 (L): CB 42.555 42.555 43.564 -1.009 RESID 115 (L): H 7.383 7.383 8.079 -0.696 RESID 116 (H): N 119.694 119.694 113.728 5.966 RESID 116 (H): C 174.122 174.122 174.459 -0.337 RESID 116 (H): CA 56.379 56.379 56.934 -0.555 RESID 116 (H): CB 28.251 28.251 29.559 -1.308 RESID 116 (H): H 8.158 8.158 7.469 0.689 RESID 117 (I): N 122.347 122.347 115.583 6.764 RESID 117 (I): C 176.377 176.377 175.422 0.955 RESID 117 (I): CA 60.717 60.717 62.570 -1.853 RESID 117 (I): CB 37.224 37.224 34.776 2.448 RESID 117 (I): H 8.658 8.658 8.455 0.203 RESID 118 (T): N 115.798 115.798 114.757 1.041 RESID 118 (T): CA 57.921 57.921 63.156 -5.234 RESID 118 (T): CB 63.434 63.434 69.407 -5.973 RESID 118 (T): H 8.227 8.227 8.254 -0.027 RESID 120 (G): N 109.574 109.574 114.402 -4.828 RESID 120 (G): C 180.495 180.495 175.608 4.887 RESID 120 (G): CA 44.393 44.393 45.935 -1.542 RESID 120 (G): H 8.429 8.429 8.747 -0.318 RESID 121 (T): N 113.419 113.419 112.309 1.110 RESID 121 (T): C 178.096 178.096 175.206 2.890 RESID 121 (T): CA 62.041 62.041 64.198 -2.158 RESID 121 (T): CB 63.994 63.994 68.784 -4.790 RESID 121 (T): H 7.774 7.774 7.661 0.113 RESID 122 (A): N 121.876 121.876 124.090 -2.214 RESID 122 (A): C 177.397 177.397 179.802 -2.405 RESID 122 (A): CA 52.624 52.624 52.767 -0.143 RESID 122 (A): CB 18.525 18.525 19.147 -0.622 RESID 122 (A): H 7.944 7.944 7.510 0.434 RESID 123 (Y): N 120.931 120.931 119.546 1.385 RESID 123 (Y): C 176.060 176.060 178.112 -2.052 RESID 123 (Y): CA 60.055 60.055 61.514 -1.459 RESID 123 (Y): CB 36.482 36.482 37.830 -1.348 RESID 123 (Y): H 8.748 8.748 8.409 0.339 RESID 124 (Q): N 115.002 115.002 118.016 -3.014 RESID 124 (Q): C 178.098 178.098 178.205 -0.107 RESID 124 (Q): CA 58.640 58.640 59.059 -0.419 RESID 124 (Q): CB 26.516 26.516 27.808 -1.292 RESID 124 (Q): H 8.454 8.454 8.403 0.051 RESID 125 (S): N 114.135 114.135 115.062 -0.927 RESID 125 (S): C 179.557 179.557 176.729 2.828 RESID 125 (S): CA 61.357 61.357 61.012 0.345 RESID 125 (S): CB 61.357 61.357 63.123 -1.766 RESID 125 (S): H 7.283 7.283 8.093 -0.810 RESID 126 (F): N 113.327 113.327 122.741 -9.414 RESID 126 (F): C 174.879 174.879 176.992 -2.113 RESID 126 (F): CA 61.117 61.117 60.256 0.861 RESID 126 (F): CB 37.703 37.703 38.830 -1.127 RESID 126 (F): H 6.606 6.606 8.368 -1.762 RESID 127 (E): N 119.398 119.398 119.539 -0.141 RESID 127 (E): C 176.857 176.857 178.259 -1.402 RESID 127 (E): CA 58.058 58.058 58.764 -0.706 RESID 127 (E): CB 28.890 28.890 29.710 -0.821 RESID 127 (E): H 8.546 8.546 7.623 0.923 RESID 128 (Q): N 114.754 114.754 119.289 -4.535 RESID 128 (Q): C 178.356 178.356 178.449 -0.093 RESID 128 (Q): CA 58.080 58.080 59.027 -0.947 RESID 128 (Q): CB 26.995 26.995 28.779 -1.784 RESID 128 (Q): H 7.525 7.525 8.213 -0.688 RESID 129 (V): N 118.194 118.194 116.682 1.512 RESID 129 (V): C 177.756 177.756 177.444 0.312 RESID 129 (V): CA 65.090 65.090 65.586 -0.496 RESID 129 (V): CB 30.249 30.249 31.243 -0.994 RESID 129 (V): H 7.036 7.036 7.784 -0.748 RESID 130 (V): N 119.459 119.459 120.963 -1.504 RESID 130 (V): C 177.714 177.714 177.926 -0.212 RESID 130 (V): CA 65.409 65.409 65.804 -0.395 RESID 130 (V): CB 29.472 29.472 30.451 -0.979 RESID 130 (V): H 7.831 7.831 7.054 0.777 RESID 131 (N): N 117.212 117.212 116.387 0.825 RESID 131 (N): C 178.775 178.775 176.931 1.844 RESID 131 (N): CA 54.644 54.644 55.371 -0.727 RESID 131 (N): CB 36.265 36.265 37.866 -1.601 RESID 131 (N): H 8.374 8.374 7.821 0.553 RESID 132 (E): N 118.393 118.393 118.399 -0.006 RESID 132 (E): C 179.097 179.097 177.937 1.160 RESID 132 (E): CA 57.978 57.978 57.634 0.344 RESID 132 (E): CB 27.372 27.372 29.778 -2.406 RESID 132 (E): H 7.226 7.226 7.593 -0.367 RESID 133 (L): N 120.835 120.835 118.749 2.086 RESID 133 (L): C 178.016 178.016 178.403 -0.387 RESID 133 (L): CA 56.802 56.802 58.001 -1.199 RESID 133 (L): CB 39.781 39.781 42.367 -2.586 RESID 133 (L): H 7.467 7.467 7.442 0.025 RESID 134 (F): N 112.847 112.847 114.626 -1.779 RESID 134 (F): C 176.258 176.258 176.109 0.149 RESID 134 (F): CA 56.539 56.539 58.278 -1.739 RESID 134 (F): CB 37.863 37.863 41.687 -3.824 RESID 134 (F): H 6.926 6.926 7.577 -0.651 RESID 135 (R): N 123.664 123.664 118.711 4.953 RESID 135 (R): C 176.957 176.957 175.194 1.763 RESID 135 (R): CA 58.937 58.937 58.663 0.274 RESID 135 (R): CB 28.011 28.011 28.965 -0.954 RESID 135 (R): H 7.144 7.144 8.117 -0.973 RESID 136 (D): N 116.448 116.448 118.939 -2.491 RESID 136 (D): C 175.339 175.339 175.398 -0.059 RESID 136 (D): CA 53.343 53.343 54.215 -0.872 RESID 136 (D): CB 39.598 39.598 42.889 -3.291 RESID 136 (D): H 8.607 8.607 8.211 0.396 RESID 137 (G): N 108.506 108.506 106.991 1.515 RESID 137 (G): C 172.324 172.324 171.835 0.489 RESID 137 (G): CA 42.795 42.795 45.705 -2.910 RESID 137 (G): H 7.468 7.468 8.369 -0.901 RESID 138 (V): N 120.519 120.519 115.791 4.728 RESID 138 (V): C 174.160 174.160 173.315 0.845 RESID 138 (V): CA 61.893 61.893 61.888 0.005 RESID 138 (V): CB 30.808 30.808 34.088 -3.280 RESID 138 (V): H 8.181 8.181 7.577 0.604 RESID 139 (N): N 115.573 115.573 124.146 -8.573 RESID 139 (N): C 174.959 174.959 176.500 -1.541 RESID 139 (N): CA 51.025 51.025 52.790 -1.765 RESID 139 (N): CB 38.639 38.639 40.207 -1.568 RESID 139 (N): H 6.261 6.261 8.003 -1.742 RESID 140 (W): N 118.231 118.231 124.578 -6.347 RESID 140 (W): C 177.976 177.976 177.771 0.205 RESID 140 (W): CA 60.135 60.135 59.888 0.247 RESID 140 (W): CB 29.609 29.609 28.571 1.038 RESID 140 (W): H 8.413 8.413 8.091 0.322 RESID 141 (G): N 106.238 106.238 107.083 -0.845 RESID 141 (G): C 177.297 177.297 176.111 1.186 RESID 141 (G): CA 46.471 46.471 45.343 1.127 RESID 141 (G): H 8.494 8.494 8.548 -0.054 RESID 142 (R): N 121.156 121.156 122.140 -0.984 RESID 142 (R): C 177.457 177.457 177.964 -0.507 RESID 142 (R): CA 57.498 57.498 58.220 -0.722 RESID 142 (R): CB 29.609 29.609 30.326 -0.718 RESID 142 (R): H 8.104 8.104 7.641 0.463 RESID 143 (I): N 120.888 120.888 121.205 -0.317 RESID 143 (I): C 177.756 177.756 176.561 1.195 RESID 143 (I): CA 65.889 65.889 65.278 0.611 RESID 143 (I): CB 35.603 35.603 38.188 -2.585 RESID 143 (I): H 7.696 7.696 8.725 -1.029 RESID 144 (V): N 120.958 120.958 118.471 2.487 RESID 144 (V): C 177.557 177.557 177.434 0.123 RESID 144 (V): CA 67.088 67.088 66.383 0.705 RESID 144 (V): CB 30.089 30.089 31.823 -1.734 RESID 144 (V): H 8.229 8.229 7.536 0.693 RESID 145 (A): N 121.229 121.229 122.785 -1.556 RESID 145 (A): C 177.999 177.999 179.081 -1.082 RESID 145 (A): CA 54.062 54.062 54.818 -0.756 RESID 145 (A): CB 16.983 16.983 18.424 -1.441 RESID 145 (A): H 7.579 7.579 7.562 0.017 RESID 146 (F): N 119.338 119.338 119.713 -0.375 RESID 146 (F): C 179.432 179.432 177.033 2.399 RESID 146 (F): CA 61.169 61.169 62.055 -0.886 RESID 146 (F): CB 37.863 37.863 39.426 -1.563 RESID 146 (F): H 7.985 7.985 8.715 -0.730 RESID 147 (F): N 119.900 119.900 116.899 3.001 RESID 147 (F): C 177.399 177.399 177.500 -0.101 RESID 147 (F): CA 59.119 59.119 60.794 -1.675 RESID 147 (F): CB 39.438 39.438 37.990 1.448 RESID 147 (F): H 7.824 7.824 7.894 -0.070 RESID 148 (S): N 114.725 114.725 114.958 -0.233 RESID 148 (S): C 177.357 177.357 176.323 1.034 RESID 148 (S): CA 63.115 63.115 60.060 3.055 RESID 148 (S): CB 61.893 61.893 62.759 -0.866 RESID 148 (S): H 8.423 8.423 7.379 1.044 RESID 149 (F): N 124.361 124.361 120.403 3.958 RESID 149 (F): C 176.338 176.338 177.639 -1.301 RESID 149 (F): CA 59.336 59.336 59.370 -0.034 RESID 149 (F): CB 37.281 37.281 38.436 -1.155 RESID 149 (F): H 9.097 9.097 8.049 1.048 RESID 150 (G): N 105.935 105.935 105.844 0.091 RESID 150 (G): C 176.398 176.398 175.824 0.574 RESID 150 (G): CA 47.030 47.030 45.670 1.360 RESID 150 (G): H 7.937 7.937 8.437 -0.500 RESID 151 (G): N 107.449 107.449 109.611 -2.162 RESID 151 (G): C 174.300 174.300 175.545 -1.245 RESID 151 (G): CA 46.950 46.950 46.720 0.230 RESID 151 (G): H 8.803 8.803 7.890 0.913 RESID 152 (A): N 124.384 124.384 123.848 0.536 RESID 152 (A): C 177.636 177.636 178.715 -1.079 RESID 152 (A): CA 54.142 54.142 54.166 -0.024 RESID 152 (A): CB 17.063 17.063 17.926 -0.863 RESID 152 (A): H 8.232 8.232 7.342 0.890 RESID 153 (L): N 118.871 118.871 118.634 0.237 RESID 153 (L): C 179.937 179.937 177.973 1.964 RESID 153 (L): CA 56.588 56.588 57.581 -0.993 RESID 153 (L): CB 40.660 40.660 40.989 -0.329 RESID 153 (L): H 8.159 8.159 7.250 0.909 RESID 154 (C): N 118.554 118.554 117.062 1.492 RESID 154 (C): C 177.332 177.332 176.900 0.432 RESID 154 (C): CA 60.296 60.296 62.455 -2.159 RESID 154 (C): CB 25.237 25.237 26.773 -1.536 RESID 154 (C): H 8.049 8.049 7.815 0.234 RESID 155 (V): N 118.474 118.474 120.500 -2.026 RESID 155 (V): C 175.723 175.723 177.581 -1.858 RESID 155 (V): CA 66.129 66.129 65.672 0.457 RESID 155 (V): CB 30.728 30.728 31.368 -0.640 RESID 155 (V): H 8.016 8.016 7.383 0.633 RESID 156 (E): N 119.114 119.114 119.413 -0.299 RESID 156 (E): C 178.036 178.036 178.507 -0.471 RESID 156 (E): CA 61.278 61.278 59.167 2.111 RESID 156 (E): CB 27.452 27.452 30.149 -2.697 RESID 156 (E): H 8.025 8.025 7.544 0.481 RESID 157 (S): N 113.391 113.391 116.483 -3.092 RESID 157 (S): C 175.299 175.299 176.520 -1.221 RESID 157 (S): CA 62.373 62.373 62.057 0.316 RESID 157 (S): CB 60.854 60.854 63.009 -2.155 RESID 157 (S): H 7.629 7.629 8.509 -0.880 RESID 158 (V): N 120.493 120.493 120.887 -0.394 RESID 158 (V): C 173.977 173.977 175.968 -1.991 RESID 158 (V): CA 65.729 65.729 65.292 0.437 RESID 158 (V): CB 29.609 29.609 31.709 -2.100 RESID 158 (V): H 7.374 7.374 7.549 -0.175 RESID 159 (D): N 123.215 123.215 117.633 5.582 RESID 159 (D): C 177.696 177.696 177.783 -0.087 RESID 159 (D): CA 56.619 56.619 56.107 0.512 RESID 159 (D): CB 39.918 39.918 40.889 -0.972 RESID 159 (D): H 8.309 8.309 7.607 0.702 RESID 160 (K): N 115.648 115.648 118.258 -2.610 RESID 160 (K): C 174.839 174.839 176.897 -2.058 RESID 160 (K): CA 55.101 55.101 57.997 -2.896 RESID 160 (K): CB 30.488 30.488 33.145 -2.657 RESID 160 (K): H 7.541 7.541 7.404 0.137 RESID 161 (E): N 113.911 113.911 115.683 -1.772 RESID 161 (E): C 175.781 175.781 176.255 -0.474 RESID 161 (E): CA 56.779 56.779 57.016 -0.237 RESID 161 (E): CB 25.054 25.054 32.321 -7.267 RESID 161 (E): H 7.842 7.842 7.733 0.109 RESID 162 (M): N 118.882 118.882 115.414 3.468 RESID 162 (M): C 176.597 176.597 173.891 2.706 RESID 162 (M): CA 52.646 52.646 56.858 -4.212 RESID 162 (M): CB 30.488 30.488 34.157 -3.669 RESID 162 (M): H 8.420 8.420 8.327 0.093 RESID 163 (Q): N 119.366 119.366 116.278 3.088 RESID 163 (Q): C 177.397 177.397 174.368 3.029 RESID 163 (Q): CA 59.176 59.176 55.605 3.571 RESID 163 (Q): CB 26.093 26.093 28.274 -2.181 RESID 163 (Q): H 8.615 8.615 8.089 0.526 RESID 164 (V): N 116.957 116.957 120.767 -3.810 RESID 164 (V): C 175.459 175.459 175.512 -0.053 RESID 164 (V): CA 62.852 62.852 63.384 -0.532 RESID 164 (V): CB 30.089 30.089 31.758 -1.669 RESID 164 (V): H 7.938 7.938 8.443 -0.505 RESID 165 (L): N 117.124 117.124 117.671 -0.547 RESID 165 (L): C 177.714 177.714 178.284 -0.570 RESID 165 (L): CA 55.683 55.683 56.287 -0.604 RESID 165 (L): CB 39.678 39.678 42.014 -2.336 RESID 165 (L): H 7.741 7.741 8.089 -0.348 RESID 166 (V): N 119.434 119.434 120.537 -1.103 RESID 166 (V): C 176.817 176.817 178.186 -1.369 RESID 166 (V): CA 66.848 66.848 66.896 -0.048 RESID 166 (V): CB 29.370 29.370 31.113 -1.743 RESID 166 (V): H 7.342 7.342 7.756 -0.414 RESID 167 (S): N 110.775 110.775 114.302 -3.527 RESID 167 (S): C 176.737 176.737 176.360 0.377 RESID 167 (S): CA 60.215 60.215 60.965 -0.750 RESID 167 (S): CB 61.654 61.654 63.058 -1.404 RESID 167 (S): H 8.099 8.099 7.827 0.272 RESID 168 (R): N 122.916 122.916 122.663 0.253 RESID 168 (R): C 175.439 175.439 178.367 -2.928 RESID 168 (R): CA 60.615 60.615 58.975 1.640 RESID 168 (R): CB 28.011 28.011 29.619 -1.608 RESID 168 (R): H 6.596 6.596 7.717 -1.121 RESID 169 (I): N 118.335 118.335 119.399 -1.064 RESID 169 (I): C 177.779 177.779 177.760 0.019 RESID 169 (I): CA 64.131 64.131 65.496 -1.365 RESID 169 (I): CB 36.961 36.961 37.998 -1.037 RESID 169 (I): H 7.928 7.928 8.345 -0.417 RESID 170 (A): N 119.271 119.271 121.857 -2.586 RESID 170 (A): C 179.195 179.195 179.589 -0.394 RESID 170 (A): CA 53.902 53.902 55.457 -1.555 RESID 170 (A): CB 16.824 16.824 18.043 -1.219 RESID 170 (A): H 7.672 7.672 7.946 -0.274 RESID 171 (A): N 120.393 120.393 121.140 -0.747 RESID 171 (A): C 180.833 180.833 179.654 1.179 RESID 171 (A): CA 54.142 54.142 54.912 -0.770 RESID 171 (A): CB 16.504 16.504 18.666 -2.162 RESID 171 (A): H 7.258 7.258 8.055 -0.797 RESID 172 (W): N 121.501 121.501 119.976 1.525 RESID 172 (W): C 179.350 179.350 178.758 0.592 RESID 172 (W): CA 57.019 57.019 60.162 -3.143 RESID 172 (W): CB 27.292 27.292 29.880 -2.588 RESID 172 (W): H 8.936 8.936 8.710 0.226 RESID 173 (M): N 117.211 117.211 118.757 -1.546 RESID 173 (M): C 176.158 176.158 178.064 -1.906 RESID 173 (M): CA 60.238 60.238 58.350 1.888 RESID 173 (M): CB 28.833 28.833 32.375 -3.542 RESID 173 (M): H 8.885 8.885 9.084 -0.199 RESID 174 (A): N 120.901 120.901 120.969 -0.068 RESID 174 (A): C 178.875 178.875 180.050 -1.175 RESID 174 (A): CA 54.861 54.861 55.391 -0.529 RESID 174 (A): CB 16.687 16.687 18.039 -1.352 RESID 174 (A): H 8.206 8.206 8.120 0.086 RESID 175 (T): N 116.591 116.591 116.457 0.134 RESID 175 (T): C 174.782 174.782 176.190 -1.408 RESID 175 (T): CA 66.209 66.209 66.823 -0.615 RESID 175 (T): CB 68.046 68.046 68.959 -0.913 RESID 175 (T): H 8.530 8.530 8.101 0.429 RESID 176 (Y): N 123.375 123.375 123.535 -0.160 RESID 176 (Y): C 179.255 179.255 177.101 2.154 RESID 176 (Y): CA 62.373 62.373 60.805 1.568 RESID 176 (Y): CB 37.863 37.863 38.317 -0.454 RESID 176 (Y): H 8.822 8.822 8.241 0.581 RESID 177 (L): N 119.511 119.511 118.695 0.816 RESID 177 (L): C 177.979 177.979 178.609 -0.630 RESID 177 (L): CA 58.457 58.457 58.447 0.010 RESID 177 (L): CB 41.276 41.276 41.815 -0.539 RESID 177 (L): H 8.759 8.759 8.676 0.083 RESID 178 (N): N 117.233 117.233 115.176 2.057 RESID 178 (N): C 176.021 176.021 177.066 -1.045 RESID 178 (N): CA 55.843 55.843 55.363 0.480 RESID 178 (N): CB 38.103 38.103 38.646 -0.543 RESID 178 (N): H 8.333 8.333 7.523 0.810 RESID 179 (D): N 115.264 115.264 119.994 -4.730 RESID 179 (D): C 177.557 177.557 176.922 0.635 RESID 179 (D): CA 55.900 55.900 56.626 -0.726 RESID 179 (D): CB 39.279 39.279 41.351 -2.072 RESID 179 (D): H 8.451 8.451 8.137 0.314 RESID 180 (H): N 111.728 111.728 112.742 -1.014 RESID 180 (H): C 175.479 175.479 174.474 1.005 RESID 180 (H): CA 55.421 55.421 55.773 -0.352 RESID 180 (H): CB 29.609 29.609 31.979 -2.370 RESID 180 (H): H 8.073 8.073 7.663 0.410 RESID 181 (L): N 116.833 116.833 121.219 -4.386 RESID 181 (L): C 176.160 176.160 177.589 -1.429 RESID 181 (L): CA 55.021 55.021 55.936 -0.915 RESID 181 (L): CB 41.756 41.756 41.874 -0.118 RESID 181 (L): H 7.183 7.183 7.599 -0.416 RESID 182 (E): N 121.364 121.364 121.352 0.012 RESID 182 (E): CA 61.014 61.014 61.523 -0.509 RESID 182 (E): CB 25.956 25.956 27.905 -1.949 RESID 182 (E): H 8.596 8.596 8.089 0.507 RESID 184 (W): N 117.804 117.804 120.067 -2.263 RESID 184 (W): C 179.217 179.217 178.650 0.567 RESID 184 (W): CA 65.672 65.672 60.237 5.435 RESID 184 (W): CB 29.073 29.073 29.820 -0.747 RESID 184 (W): H 7.070 7.070 7.596 -0.526 RESID 185 (I): N 121.825 121.825 118.289 3.536 RESID 185 (I): C 178.655 178.655 177.607 1.048 RESID 185 (I): CA 65.272 65.272 65.447 -0.175 RESID 185 (I): CB 35.945 35.945 37.585 -1.640 RESID 185 (I): H 8.396 8.396 8.217 0.179 RESID 186 (Q): N 116.489 116.489 118.227 -1.738 RESID 186 (Q): C 179.035 179.035 177.775 1.260 RESID 186 (Q): CA 57.818 57.818 58.587 -0.769 RESID 186 (Q): CB 26.813 26.813 28.550 -1.737 RESID 186 (Q): H 8.374 8.374 7.674 0.700 RESID 187 (E): N 118.764 118.764 117.822 0.942 RESID 187 (E): C 176.458 176.458 178.608 -2.150 RESID 187 (E): CA 57.019 57.019 57.339 -0.320 RESID 187 (E): CB 28.411 28.411 29.867 -1.456 RESID 187 (E): H 7.515 7.515 8.166 -0.651 RESID 188 (N): N 116.561 116.561 117.261 -0.700 RESID 188 (N): C 173.620 173.620 176.461 -2.841 RESID 188 (N): CA 52.863 52.863 55.643 -2.780 RESID 188 (N): CB 36.721 36.721 39.285 -2.564 RESID 188 (N): H 7.092 7.092 8.300 -1.208 RESID 189 (G): N 104.897 104.897 103.009 1.888 RESID 189 (G): C 175.658 175.658 173.579 2.079 RESID 189 (G): CA 44.792 44.792 45.099 -0.307 RESID 189 (G): H 7.339 7.339 7.521 -0.182 RESID 190 (G): N 108.292 108.292 108.132 0.160 RESID 190 (G): C 173.021 173.021 173.657 -0.636 RESID 190 (G): CA 43.354 43.354 44.178 -0.824 RESID 190 (G): H 8.462 8.462 7.710 0.752 RESID 191 (W): N 118.031 118.031 122.573 -4.542 RESID 191 (W): C 178.136 178.136 177.345 0.791 RESID 191 (W): CA 59.416 59.416 60.731 -1.315 RESID 191 (W): CB 28.650 28.650 28.903 -0.253 RESID 191 (W): H 8.673 8.673 8.563 0.110 RESID 192 (D): N 117.298 117.298 116.595 0.703 RESID 192 (D): C 179.058 179.058 178.279 0.779 RESID 192 (D): CA 56.859 56.859 57.011 -0.152 RESID 192 (D): CB 39.279 39.279 39.344 -0.065 RESID 192 (D): H 8.846 8.846 8.728 0.118 RESID 193 (T): N 116.061 116.061 116.905 -0.844 RESID 193 (T): C 174.979 174.979 176.397 -1.418 RESID 193 (T): CA 65.649 65.649 66.763 -1.114 RESID 193 (T): CB 67.327 67.327 68.779 -1.452 RESID 193 (T): H 7.431 7.431 7.349 0.082 RESID 194 (F): N 121.789 121.789 120.768 1.021 RESID 194 (F): C 176.418 176.418 177.810 -1.392 RESID 194 (F): CA 61.014 61.014 61.377 -0.362 RESID 194 (F): CB 36.881 36.881 38.245 -1.364 RESID 194 (F): H 6.527 6.527 8.890 -2.363 RESID 195 (V): N 116.988 116.988 117.768 -0.780 RESID 195 (V): C 178.078 178.078 177.973 0.105 RESID 195 (V): CA 65.752 65.752 66.119 -0.367 RESID 195 (V): CB 30.488 30.488 31.526 -1.038 RESID 195 (V): H 7.747 7.747 7.767 -0.020 RESID 196 (E): N 120.171 120.171 120.822 -0.651 RESID 196 (E): C 177.976 177.976 178.940 -0.964 RESID 196 (E): CA 58.320 58.320 59.590 -1.270 RESID 196 (E): CB 28.673 28.673 29.709 -1.036 RESID 196 (E): H 7.497 7.497 7.616 -0.119 RESID 197 (L): N 117.210 117.210 117.148 0.062 RESID 197 (L): C 178.376 178.376 178.478 -0.102 RESID 197 (L): CA 55.900 55.900 57.782 -1.882 RESID 197 (L): CB 42.395 42.395 41.469 0.926 RESID 197 (L): H 7.626 7.626 8.268 -0.642 RESID 198 (Y): N 115.681 115.681 120.311 -4.630 RESID 198 (Y): C 176.577 176.577 176.837 -0.260 RESID 198 (Y): CA 58.377 58.377 59.624 -1.247 RESID 198 (Y): CB 37.521 37.521 39.269 -1.748 RESID 198 (Y): H 8.081 8.081 7.812 0.269 RESID 199 (G): N 108.201 108.201 107.481 0.720 RESID 199 (G): C 173.640 173.640 174.594 -0.954 RESID 199 (G): CA 44.553 44.553 45.406 -0.853 RESID 199 (G): H 8.032 8.032 7.851 0.181 RESID 200 (N): N 118.385 118.385 116.970 1.415 RESID 200 (N): C 175.081 175.081 175.176 -0.095 RESID 200 (N): CA 52.784 52.784 54.066 -1.282 RESID 200 (N): CB 37.441 37.441 38.032 -0.591 RESID 200 (N): H 8.300 8.300 8.780 -0.480 RESID 201 (N): N 118.772 118.772 116.218 2.554 RESID 201 (N): C 175.239 175.239 174.504 0.735 RESID 201 (N): CA 55.660 55.660 54.747 0.913 RESID 201 (N): CB 37.441 37.441 37.574 -0.133 RESID 201 (N): H 8.351 8.351 8.232 0.119 RESID 202 (A): N 123.312 123.312 114.179 9.133 RESID 202 (A): C 178.056 178.056 176.618 1.438 RESID 202 (A): CA 52.384 52.384 53.667 -1.283 RESID 202 (A): CB 17.543 17.543 17.355 0.188 RESID 202 (A): H 8.096 8.096 7.901 0.195 RESID 203 (A): N 121.596 121.596 119.796 1.800 RESID 203 (A): C 178.056 178.056 177.256 0.800 RESID 203 (A): CA 52.224 52.224 52.510 -0.285 RESID 203 (A): CB 17.303 17.303 18.936 -1.633 RESID 203 (A): H 8.048 8.048 7.876 0.172 RESID 204 (A): N 122.138 122.138 121.059 1.079 RESID 204 (A): C 178.516 178.516 177.326 1.190 RESID 204 (A): CA 52.384 52.384 51.998 0.386 RESID 204 (A): CB 17.303 17.303 18.512 -1.209 RESID 204 (A): H 7.948 7.948 8.113 -0.165 RESID 205 (E): N 118.578 118.578 119.067 -0.489 RESID 205 (E): C 177.137 177.137 175.800 1.337 RESID 205 (E): CA 56.699 56.699 56.824 -0.125 RESID 205 (E): CB 28.411 28.411 29.601 -1.190 RESID 205 (E): H 8.204 8.204 8.460 -0.256 RESID 206 (S): N 115.312 115.312 113.771 1.541 RESID 206 (S): C 174.719 174.719 174.360 0.359 RESID 206 (S): CA 58.377 58.377 57.672 0.705 RESID 206 (S): CB 62.373 62.373 63.887 -1.514 RESID 206 (S): H 8.045 8.045 8.177 -0.132 RESID 207 (R): N 121.799 121.799 123.706 -1.907 RESID 207 (R): C 175.978 175.978 176.599 -0.621 RESID 207 (R): CA 55.740 55.740 58.938 -3.197 RESID 207 (R): CB 28.571 28.571 30.513 -1.942 RESID 207 (R): H 7.999 7.999 8.528 -0.529 RESID 208 (K): N 121.165 121.165 116.828 4.337 RESID 208 (K): C 177.157 177.157 177.568 -0.411 RESID 208 (K): CA 56.220 56.220 56.416 -0.196 RESID 208 (K): CB 31.128 31.128 33.931 -2.803 RESID 208 (K): H 8.164 8.164 8.251 -0.087 RESID 209 (G): N 109.505 109.505 108.945 0.560 RESID 209 (G): C 173.900 173.900 174.732 -0.832 RESID 209 (G): CA 44.553 44.553 46.078 -1.525 RESID 209 (G): H 8.342 8.342 8.397 -0.055 RESID 210 (Q): N 119.207 119.207 120.114 -0.907 RESID 210 (Q): C 176.877 176.877 174.191 2.686 RESID 210 (Q): CA 55.101 55.101 56.450 -1.349 RESID 210 (Q): CB 28.011 28.011 29.973 -1.962 RESID 210 (Q): H 8.060 8.060 7.969 0.091 RESID 211 (E): N 121.150 121.150 117.725 3.425 RESID 211 (E): C 175.741 175.741 175.914 -0.173 RESID 211 (E): CA 56.300 56.300 56.387 -0.087 RESID 211 (E): CB 28.913 28.913 29.111 -0.198 RESID 211 (E): H 8.517 8.517 8.427 0.090 N HA C CA CB H RESID 4 (M): -1.675 ----- 0.390 -1.613 -3.959 0.257 RESID 5 (S): 3.403 ----- 0.853 -0.327 -2.332 0.142 RESID 6 (Q): 2.438 ----- 0.177 0.169 -1.012 0.412 RESID 7 (S): -0.753 ----- 0.416 -5.843 -0.695 -0.208 RESID 8 (N): -0.629 ----- 0.547 -3.516 -2.200 0.337 RESID 9 (R): 0.001 ----- -0.870 -0.716 1.340 -0.454 RESID 10 (E): -2.040 ----- 1.446 -2.762 -1.439 0.425 RESID 11 (L): -2.652 ----- 0.444 -0.514 -1.741 -0.249 RESID 12 (V): -0.066 ----- -0.943 1.185 -0.963 0.148 RESID 13 (V): 2.194 ----- 1.308 0.410 -1.899 0.386 RESID 14 (D): -1.264 ----- -1.002 0.756 1.936 0.488 RESID 15 (F): -0.168 ----- 0.109 1.429 -0.563 0.670 RESID 16 (L): -4.816 ----- -3.800 -0.295 -0.569 1.025 RESID 17 (S): -1.701 ----- -0.485 0.140 -2.416 -0.336 RESID 18 (Y): 3.429 ----- -0.105 -1.108 -1.904 -0.280 RESID 19 (K): 0.078 ----- 0.453 -3.224 -3.541 -0.135 RESID 20 (L): -1.505 ----- 0.669 1.089 -1.426 0.619 RESID 21 (S): 2.375 ----- 1.506 -0.655 -0.966 0.435 RESID 22 (Q): 3.524 ----- 0.447 -0.473 -2.288 -0.087 RESID 23 (K): 2.522 ----- -0.349 -3.540 -1.116 -0.615 RESID 24 (G): -2.822 ----- -0.516 -0.012 ----- -1.074 RESID 25 (Y): 0.393 ----- -0.196 -0.001 0.864 -0.091 RESID 26 (S): -1.134 ----- -0.066 -1.802 -0.389 0.501 RESID 27 (W): 3.772 ----- -3.771 -1.920 0.265 0.346 RESID 28 (S): 1.349 ----- -3.690 5.775 -0.717 -0.237 RESID 29 (Q): -0.618 ----- 0.638 -3.106 -1.125 -0.276 RESID 30 (F): -0.871 ----- 1.936 -1.069 -2.305 -0.840 RESID 31 (S): -3.095 ----- -1.187 -3.059 -0.324 -0.429 RESID 32 (D): 2.649 ----- 0.119 -1.353 -0.160 -0.419 RESID 33 (V): -0.216 ----- -1.083 -1.992 -1.139 -0.405 RESID 34 (E): 3.292 ----- 1.056 -0.323 0.944 -0.099 RESID 35 (E): 2.990 ----- 0.266 -1.165 0.864 0.090 RESID 36 (N): 0.897 ----- -0.864 0.180 -2.275 -0.504 RESID 37 (R): 2.108 ----- -1.037 -2.252 -1.537 0.186 RESID 38 (T): 0.804 ----- 0.400 -0.672 -0.692 -0.259 RESID 39 (E): 2.182 ----- 0.173 -1.228 -0.660 0.035 RESID 40 (A): -1.451 ----- ----- -1.699 -2.664 0.163 RESID 42 (E): 4.544 ----- 1.648 0.417 -1.589 0.164 RESID 43 (G): -0.649 ----- 0.380 -0.581 ----- -0.600 RESID 44 (T): -0.353 ----- 0.576 -0.736 -0.874 -0.080 RESID 45 (E): 0.867 ----- 0.532 0.955 -1.397 0.284 RESID 46 (S): 0.004 ----- 0.640 0.556 -1.383 -0.011 RESID 47 (E): -0.371 ----- 0.746 -1.390 -2.360 0.502 RESID 48 (M): 2.410 ----- 0.775 -0.438 -3.175 -0.244 RESID 49 (E): -0.963 ----- -0.594 -1.480 -1.234 -0.229 RESID 50 (T): 6.261 ----- ----- -0.664 -0.340 0.486 RESID 52 (S): 0.520 ----- -0.909 -2.361 -0.841 0.076 RESID 53 (A): 5.286 ----- 1.254 -0.341 -2.296 0.652 RESID 54 (I): -1.274 ----- -0.634 -1.111 1.173 -0.743 RESID 55 (N): -2.229 ----- 0.549 0.170 -2.460 0.441 RESID 56 (G): 1.291 ----- -0.767 -1.153 ----- -0.684 RESID 57 (N): 1.026 ----- ----- 6.069 -1.359 -0.063 RESID 59 (S): 2.756 ----- 1.220 0.212 -1.673 0.636 RESID 60 (W): 0.404 ----- 1.370 1.234 -0.101 0.053 RESID 61 (H): 7.786 ----- 2.372 -1.965 0.554 -0.613 RESID 62 (L): 7.388 ----- 0.442 -1.358 -2.556 0.744 RESID 63 (A): 1.060 ----- 2.530 -2.575 -0.222 0.775 RESID 64 (D): -1.337 ----- 0.627 -1.962 0.459 -0.262 RESID 65 (S): 2.858 ----- ----- -0.611 -2.458 0.074 RESID 67 (A): -3.647 ----- -0.575 -0.893 -0.840 -0.232 RESID 68 (V): -0.379 ----- ----- -1.705 -1.838 0.548 RESID 69 (N): -2.252 ----- 1.079 -0.415 -3.428 0.201 RESID 70 (G): 0.633 ----- 3.235 -1.254 ----- -0.858 RESID 71 (A): 0.324 ----- -1.449 -0.915 -0.676 -0.240 RESID 72 (T): -0.967 ----- 1.128 -1.017 -0.051 -0.339 RESID 73 (G): 1.809 ----- 2.260 -0.631 ----- -0.082 RESID 74 (H): -2.668 ----- -0.022 0.293 -2.025 -0.730 RESID 75 (S): 0.521 ----- -0.144 0.351 -0.475 0.249 RESID 76 (S): 0.946 ----- 1.814 0.274 -1.775 0.657 RESID 77 (S): 2.226 ----- 0.914 -0.329 -0.527 0.292 RESID 78 (L): 6.326 ----- -0.204 -1.674 -1.015 0.292 RESID 79 (D): -0.216 ----- -0.477 -1.451 -1.069 -0.325 RESID 80 (A): 3.618 ----- -1.527 0.171 -2.794 0.411 RESID 81 (R): -2.007 ----- -0.117 5.032 0.042 -0.654 RESID 82 (E): 0.773 ----- 1.057 -0.815 -0.749 -0.404 RESID 83 (V): 5.232 ----- 1.770 0.267 -4.501 0.892 RESID 84 (I): 7.850 ----- ----- 0.135 -2.172 0.007 RESID 86 (M): -0.390 ----- -1.776 -2.365 -4.419 -0.312 RESID 87 (A): 6.290 ----- 0.497 -3.026 -1.864 -0.039 RESID 88 (A): 2.607 ----- 1.360 3.314 -1.388 0.158 RESID 89 (V): 1.142 ----- 1.228 -1.114 0.071 0.083 RESID 90 (K): 3.252 ----- -2.014 -1.428 -4.202 0.801 RESID 91 (Q): -2.280 ----- -0.589 -0.432 -0.858 -0.257 RESID 92 (A): -3.781 ----- 0.413 -0.914 -1.721 -0.025 RESID 93 (L): 4.390 ----- -0.129 0.961 0.127 0.145 RESID 94 (R): -1.574 ----- -0.181 -0.023 -1.835 0.596 RESID 95 (E): -4.118 ----- 1.333 -1.337 -1.653 -0.237 RESID 96 (A): 2.190 ----- 1.320 -0.618 -0.822 0.790 RESID 97 (G): 0.824 ----- 2.300 -1.252 ----- 0.790 RESID 98 (D): 0.387 ----- 0.941 -0.422 -2.646 0.216 RESID 99 (E): -0.046 ----- 0.861 -5.905 -1.254 0.354 RESID 100 (F): 0.465 ----- 1.122 -2.432 1.279 0.627 RESID 101 (E): -2.141 ----- -1.241 -1.873 -1.044 -0.025 RESID 102 (L): 2.323 ----- ----- -0.336 -1.392 -0.361 RESID 103 (R): -2.450 ----- -0.649 1.652 1.028 -0.770 RESID 104 (Y): -2.906 ----- -2.092 0.889 -1.091 -0.544 RESID 105 (R): 0.782 ----- 0.548 -0.476 -2.494 -0.886 RESID 106 (R): 1.074 ----- -0.074 0.413 -2.974 0.450 RESID 107 (A): 1.619 ----- 0.057 0.908 -0.579 -0.104 RESID 108 (F): 4.825 ----- -0.482 0.727 0.339 -0.161 RESID 109 (S): -3.265 ----- -0.078 -3.567 -0.394 0.085 RESID 110 (D): -1.535 ----- -0.158 -1.123 -2.504 0.087 RESID 111 (L): 0.893 ----- 0.895 -0.279 -0.817 0.307 RESID 112 (T): -2.363 ----- 0.534 -1.162 -0.627 0.054 RESID 113 (S): -0.160 ----- -0.525 -0.516 -0.820 -0.024 RESID 114 (Q): -1.418 ----- -1.594 -1.131 -1.626 -0.120 RESID 115 (L): 0.898 ----- -1.034 -0.866 -1.009 -0.696 RESID 116 (H): 5.966 ----- -0.337 -0.555 -1.308 0.689 RESID 117 (I): 6.764 ----- 0.955 -1.853 2.448 0.203 RESID 118 (T): 1.041 ----- ----- -5.234 -5.973 -0.027 RESID 120 (G): -4.828 ----- 4.887 -1.542 ----- -0.318 RESID 121 (T): 1.110 ----- 2.890 -2.158 -4.790 0.113 RESID 122 (A): -2.214 ----- -2.405 -0.143 -0.622 0.434 RESID 123 (Y): 1.385 ----- -2.052 -1.459 -1.348 0.339 RESID 124 (Q): -3.014 ----- -0.107 -0.419 -1.292 0.051 RESID 125 (S): -0.927 ----- 2.828 0.345 -1.766 -0.810 RESID 126 (F): -9.414 ----- -2.113 0.861 -1.127 -1.762 RESID 127 (E): -0.141 ----- -1.402 -0.706 -0.821 0.923 RESID 128 (Q): -4.535 ----- -0.093 -0.947 -1.784 -0.688 RESID 129 (V): 1.512 ----- 0.312 -0.496 -0.994 -0.748 RESID 130 (V): -1.504 ----- -0.212 -0.395 -0.979 0.777 RESID 131 (N): 0.825 ----- 1.844 -0.727 -1.601 0.553 RESID 132 (E): -0.006 ----- 1.160 0.344 -2.406 -0.367 RESID 133 (L): 2.086 ----- -0.387 -1.199 -2.586 0.025 RESID 134 (F): -1.779 ----- 0.149 -1.739 -3.824 -0.651 RESID 135 (R): 4.953 ----- 1.763 0.274 -0.954 -0.973 RESID 136 (D): -2.491 ----- -0.059 -0.872 -3.291 0.396 RESID 137 (G): 1.515 ----- 0.489 -2.910 ----- -0.901 RESID 138 (V): 4.728 ----- 0.845 0.005 -3.280 0.604 RESID 139 (N): -8.573 ----- -1.541 -1.765 -1.568 -1.742 RESID 140 (W): -6.347 ----- 0.205 0.247 1.038 0.322 RESID 141 (G): -0.845 ----- 1.186 1.127 ----- -0.054 RESID 142 (R): -0.984 ----- -0.507 -0.722 -0.718 0.463 RESID 143 (I): -0.317 ----- 1.195 0.611 -2.585 -1.029 RESID 144 (V): 2.487 ----- 0.123 0.705 -1.734 0.693 RESID 145 (A): -1.556 ----- -1.082 -0.756 -1.441 0.017 RESID 146 (F): -0.375 ----- 2.399 -0.886 -1.563 -0.730 RESID 147 (F): 3.001 ----- -0.101 -1.675 1.448 -0.070 RESID 148 (S): -0.233 ----- 1.034 3.055 -0.866 1.044 RESID 149 (F): 3.958 ----- -1.301 -0.034 -1.155 1.048 RESID 150 (G): 0.091 ----- 0.574 1.360 ----- -0.500 RESID 151 (G): -2.162 ----- -1.245 0.230 ----- 0.913 RESID 152 (A): 0.536 ----- -1.079 -0.024 -0.863 0.890 RESID 153 (L): 0.237 ----- 1.964 -0.993 -0.329 0.909 RESID 154 (C): 1.492 ----- 0.432 -2.159 -1.536 0.234 RESID 155 (V): -2.026 ----- -1.858 0.457 -0.640 0.633 RESID 156 (E): -0.299 ----- -0.471 2.111 -2.697 0.481 RESID 157 (S): -3.092 ----- -1.221 0.316 -2.155 -0.880 RESID 158 (V): -0.394 ----- -1.991 0.437 -2.100 -0.175 RESID 159 (D): 5.582 ----- -0.087 0.512 -0.972 0.702 RESID 160 (K): -2.610 ----- -2.058 -2.896 -2.657 0.137 RESID 161 (E): -1.772 ----- -0.474 -0.237 -7.267 0.109 RESID 162 (M): 3.468 ----- 2.706 -4.212 -3.669 0.093 RESID 163 (Q): 3.088 ----- 3.029 3.571 -2.181 0.526 RESID 164 (V): -3.810 ----- -0.053 -0.532 -1.669 -0.505 RESID 165 (L): -0.547 ----- -0.570 -0.604 -2.336 -0.348 RESID 166 (V): -1.103 ----- -1.369 -0.048 -1.743 -0.414 RESID 167 (S): -3.527 ----- 0.377 -0.750 -1.404 0.272 RESID 168 (R): 0.253 ----- -2.928 1.640 -1.608 -1.121 RESID 169 (I): -1.064 ----- 0.019 -1.365 -1.037 -0.417 RESID 170 (A): -2.586 ----- -0.394 -1.555 -1.219 -0.274 RESID 171 (A): -0.747 ----- 1.179 -0.770 -2.162 -0.797 RESID 172 (W): 1.525 ----- 0.592 -3.143 -2.588 0.226 RESID 173 (M): -1.546 ----- -1.906 1.888 -3.542 -0.199 RESID 174 (A): -0.068 ----- -1.175 -0.529 -1.352 0.086 RESID 175 (T): 0.134 ----- -1.408 -0.615 -0.913 0.429 RESID 176 (Y): -0.160 ----- 2.154 1.568 -0.454 0.581 RESID 177 (L): 0.816 ----- -0.630 0.010 -0.539 0.083 RESID 178 (N): 2.057 ----- -1.045 0.480 -0.543 0.810 RESID 179 (D): -4.730 ----- 0.635 -0.726 -2.072 0.314 RESID 180 (H): -1.014 ----- 1.005 -0.352 -2.370 0.410 RESID 181 (L): -4.386 ----- -1.429 -0.915 -0.118 -0.416 RESID 182 (E): 0.012 ----- ----- -0.509 -1.949 0.507 RESID 184 (W): -2.263 ----- 0.567 5.435 -0.747 -0.526 RESID 185 (I): 3.536 ----- 1.048 -0.175 -1.640 0.179 RESID 186 (Q): -1.738 ----- 1.260 -0.769 -1.737 0.700 RESID 187 (E): 0.942 ----- -2.150 -0.320 -1.456 -0.651 RESID 188 (N): -0.700 ----- -2.841 -2.780 -2.564 -1.208 RESID 189 (G): 1.888 ----- 2.079 -0.307 ----- -0.182 RESID 190 (G): 0.160 ----- -0.636 -0.824 ----- 0.752 RESID 191 (W): -4.542 ----- 0.791 -1.315 -0.253 0.110 RESID 192 (D): 0.703 ----- 0.779 -0.152 -0.065 0.118 RESID 193 (T): -0.844 ----- -1.418 -1.114 -1.452 0.082 RESID 194 (F): 1.021 ----- -1.392 -0.362 -1.364 -2.363 RESID 195 (V): -0.780 ----- 0.105 -0.367 -1.038 -0.020 RESID 196 (E): -0.651 ----- -0.964 -1.270 -1.036 -0.119 RESID 197 (L): 0.062 ----- -0.102 -1.882 0.926 -0.642 RESID 198 (Y): -4.630 ----- -0.260 -1.247 -1.748 0.269 RESID 199 (G): 0.720 ----- -0.954 -0.853 ----- 0.181 RESID 200 (N): 1.415 ----- -0.095 -1.282 -0.591 -0.480 RESID 201 (N): 2.554 ----- 0.735 0.913 -0.133 0.119 RESID 202 (A): 9.133 ----- 1.438 -1.283 0.188 0.195 RESID 203 (A): 1.800 ----- 0.800 -0.285 -1.633 0.172 RESID 204 (A): 1.079 ----- 1.190 0.386 -1.209 -0.165 RESID 205 (E): -0.489 ----- 1.337 -0.125 -1.190 -0.256 RESID 206 (S): 1.541 ----- 0.359 0.705 -1.514 -0.132 RESID 207 (R): -1.907 ----- -0.621 -3.197 -1.942 -0.529 RESID 208 (K): 4.337 ----- -0.411 -0.196 -2.803 -0.087 RESID 209 (G): 0.560 ----- -0.832 -1.525 ----- -0.055 RESID 210 (Q): -0.907 ----- 2.686 -1.349 -1.962 0.091 RESID 211 (E): 3.425 ----- -0.173 -0.087 -0.198 0.090 DATA CS_STAT_INFO N RMS: 2.839 ppm Count: 202 Average Difference: -0.304 +/- 2.830 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: 1.344 ppm Count: 192 Average Difference: -0.103 +/- 1.343 ppm DATA CS_STAT_INFO CA RMS: 1.726 ppm Count: 202 Average Difference: 0.585 +/- 1.628 ppm DATA CS_STAT_INFO CB RMS: 1.953 ppm Count: 187 Average Difference: 1.332 +/- 1.433 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 202 Average Difference: 0.012 +/- 0.548 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (H): N 117.497 117.497 121.284 -3.787 RESID 2 (H): CA 56.562 56.562 55.769 0.793 RESID 2 (H): CB 38.023 38.023 30.626 7.397 RESID 2 (H): H 7.419 7.419 8.246 -0.827 RESID 4 (M): N 119.344 119.344 123.209 -3.865 RESID 4 (M): C 176.438 176.438 175.825 0.613 RESID 4 (M): CA 55.341 55.341 54.818 0.523 RESID 4 (M): CB 29.313 29.313 32.687 -3.374 RESID 4 (M): H 8.115 8.115 8.490 -0.375 RESID 5 (S): N 116.171 116.171 113.685 2.486 RESID 5 (S): C 174.320 174.320 174.185 0.135 RESID 5 (S): CA 57.898 57.898 58.659 -0.761 RESID 5 (S): CB 62.533 62.533 62.556 -0.023 RESID 5 (S): H 8.224 8.224 8.090 0.134 RESID 6 (Q): N 122.369 122.369 119.182 3.187 RESID 6 (Q): C 176.418 176.418 175.621 0.797 RESID 6 (Q): CA 55.900 55.900 57.407 -1.507 RESID 6 (Q): CB 28.810 28.810 27.998 0.812 RESID 6 (Q): H 8.337 8.337 7.716 0.621 RESID 7 (S): N 116.584 116.584 110.453 6.131 RESID 7 (S): C 175.859 175.859 175.597 0.262 RESID 7 (S): CA 56.260 56.260 58.815 -2.555 RESID 7 (S): CB 61.916 61.916 63.060 -1.144 RESID 7 (S): H 8.221 8.221 7.970 0.251 RESID 8 (N): N 119.373 119.373 126.007 -6.634 RESID 8 (N): C 177.259 177.259 176.809 0.450 RESID 8 (N): CA 53.207 53.207 56.488 -3.281 RESID 8 (N): CB 36.664 36.664 38.643 -1.979 RESID 8 (N): H 8.375 8.375 9.327 -0.952 RESID 9 (R): N 119.039 119.039 118.328 0.711 RESID 9 (R): C 176.977 176.977 178.165 -1.188 RESID 9 (R): CA 58.006 58.006 58.846 -0.840 RESID 9 (R): CB 31.310 31.310 29.572 1.738 RESID 9 (R): H 7.815 7.815 7.681 0.134 RESID 10 (E): N 117.158 117.158 119.766 -2.608 RESID 10 (E): C 179.475 179.475 178.207 1.268 RESID 10 (E): CA 55.497 55.497 58.348 -2.851 RESID 10 (E): CB 28.993 28.993 30.939 -1.946 RESID 10 (E): H 7.949 7.949 8.091 -0.142 RESID 11 (L): N 119.880 119.880 122.216 -2.336 RESID 11 (L): C 178.096 178.096 178.258 -0.162 RESID 11 (L): CA 57.201 57.201 57.916 -0.715 RESID 11 (L): CB 39.918 39.918 41.855 -1.937 RESID 11 (L): H 7.807 7.807 8.035 -0.228 RESID 12 (V): N 117.702 117.702 117.921 -0.219 RESID 12 (V): C 176.377 176.377 177.172 -0.795 RESID 12 (V): CA 67.088 67.088 66.475 0.613 RESID 12 (V): CB 30.968 30.968 32.334 -1.367 RESID 12 (V): H 7.690 7.690 7.925 -0.235 RESID 13 (V): N 116.258 116.258 115.178 1.080 RESID 13 (V): C 178.416 178.416 177.376 1.040 RESID 13 (V): CA 65.912 65.912 65.457 0.455 RESID 13 (V): CB 28.593 28.593 30.502 -1.909 RESID 13 (V): H 8.225 8.225 7.388 0.837 RESID 14 (D): N 120.362 120.362 121.791 -1.429 RESID 14 (D): C 177.040 177.040 178.127 -1.087 RESID 14 (D): CA 57.978 57.978 57.891 0.087 RESID 14 (D): CB 42.258 42.258 40.502 1.756 RESID 14 (D): H 7.967 7.967 7.735 0.232 RESID 15 (F): N 119.747 119.747 119.985 -0.238 RESID 15 (F): C 177.876 177.876 177.675 0.201 RESID 15 (F): CA 62.475 62.475 61.264 1.211 RESID 15 (F): CB 38.582 38.582 39.097 -0.515 RESID 15 (F): H 8.308 8.308 7.502 0.806 RESID 16 (L): N 116.203 116.203 121.058 -4.855 RESID 16 (L): C 175.618 175.618 178.935 -3.317 RESID 16 (L): CA 57.578 57.578 58.681 -1.103 RESID 16 (L): CB 40.340 40.340 42.078 -1.738 RESID 16 (L): H 8.718 8.718 7.693 1.025 RESID 17 (S): N 113.607 113.607 114.144 -0.537 RESID 17 (S): C 176.980 176.980 176.591 0.389 RESID 17 (S): CA 62.150 62.150 62.643 -0.493 RESID 17 (S): CB 60.854 60.854 63.301 -2.447 RESID 17 (S): H 8.338 8.338 8.706 -0.368 RESID 18 (Y): N 124.591 124.591 121.739 2.852 RESID 18 (Y): C 177.996 177.996 176.950 1.046 RESID 18 (Y): CA 59.279 59.279 60.917 -1.638 RESID 18 (Y): CB 36.345 36.345 38.487 -2.142 RESID 18 (Y): H 8.228 8.228 8.311 -0.083 RESID 19 (K): N 119.761 119.761 119.962 -0.201 RESID 19 (K): C 179.841 179.841 179.137 0.704 RESID 19 (K): CA 56.083 56.083 59.127 -3.044 RESID 19 (K): CB 28.650 28.650 32.106 -3.456 RESID 19 (K): H 8.230 8.230 7.763 0.467 RESID 20 (L): N 118.077 118.077 115.342 2.735 RESID 20 (L): C 179.654 179.654 178.739 0.915 RESID 20 (L): CA 57.978 57.978 57.769 0.209 RESID 20 (L): CB 39.438 39.438 41.347 -1.909 RESID 20 (L): H 8.534 8.534 7.535 0.999 RESID 21 (S): N 117.073 117.073 115.811 1.262 RESID 21 (S): C 178.204 178.204 176.462 1.742 RESID 21 (S): CA 60.375 60.375 60.287 0.088 RESID 21 (S): CB 61.836 61.836 63.002 -1.166 RESID 21 (S): H 8.239 8.239 8.264 -0.025 RESID 22 (Q): N 122.767 122.767 118.149 4.618 RESID 22 (Q): C 176.997 176.997 177.034 -0.037 RESID 22 (Q): CA 57.578 57.578 58.225 -0.647 RESID 22 (Q): CB 27.132 27.132 28.989 -1.857 RESID 22 (Q): H 7.632 7.632 7.534 0.098 RESID 23 (K): N 116.016 116.016 113.699 2.317 RESID 23 (K): C 175.419 175.419 177.885 -2.466 RESID 23 (K): CA 52.943 52.943 56.765 -3.822 RESID 23 (K): CB 31.048 31.048 33.612 -2.564 RESID 23 (K): H 7.167 7.167 8.031 -0.864 RESID 24 (G): N 105.329 105.329 109.756 -4.427 RESID 24 (G): C 173.680 173.680 174.361 -0.681 RESID 24 (G): CA 44.313 44.313 47.163 -2.850 RESID 24 (G): H 7.504 7.504 8.029 -0.525 RESID 25 (Y): N 119.528 119.528 117.000 2.528 RESID 25 (Y): C 174.779 174.779 173.370 1.409 RESID 25 (Y): CA 57.761 57.761 57.183 0.578 RESID 25 (Y): CB 39.301 39.301 42.150 -2.849 RESID 25 (Y): H 7.817 7.817 7.858 -0.041 RESID 26 (S): N 115.815 115.815 117.424 -1.609 RESID 26 (S): C 173.860 173.860 174.508 -0.648 RESID 26 (S): CA 56.083 56.083 57.718 -1.635 RESID 26 (S): CB 63.275 63.275 63.028 0.247 RESID 26 (S): H 8.475 8.475 8.210 0.265 RESID 27 (W): N 126.476 126.476 127.747 -1.271 RESID 27 (W): C 174.141 174.141 178.117 -3.976 RESID 27 (W): CA 58.400 58.400 60.446 -2.046 RESID 27 (W): CB 29.210 29.210 29.760 -0.550 RESID 27 (W): H 8.720 8.720 8.545 0.175 RESID 28 (S): N 114.011 114.011 114.138 -0.127 RESID 28 (S): C 172.859 172.859 176.876 -4.017 RESID 28 (S): CA 66.186 66.186 61.122 5.064 RESID 28 (S): CB 61.996 61.996 62.582 -0.586 RESID 28 (S): H 8.034 8.034 8.289 -0.255 RESID 29 (Q): N 120.138 120.138 121.370 -1.232 RESID 29 (Q): C 177.250 177.250 176.980 0.270 RESID 29 (Q): CA 55.170 55.170 58.494 -3.324 RESID 29 (Q): CB 28.339 28.339 29.021 -0.682 RESID 29 (Q): H 7.323 7.323 8.105 -0.782 RESID 30 (F): N 113.775 113.775 115.916 -2.141 RESID 30 (F): C 176.814 176.814 175.104 1.710 RESID 30 (F): CA 56.163 56.163 56.892 -0.729 RESID 30 (F): CB 37.840 37.840 39.816 -1.976 RESID 30 (F): H 6.778 6.778 7.935 -1.157 RESID 31 (S): N 113.941 113.941 117.046 -3.105 RESID 31 (S): C 173.487 173.487 174.207 -0.720 RESID 31 (S): CA 57.841 57.841 58.251 -0.410 RESID 31 (S): CB 63.275 63.275 61.956 1.319 RESID 31 (S): H 7.530 7.530 8.004 -0.474 RESID 32 (D): N 122.131 122.131 124.767 -2.636 RESID 32 (D): C 175.938 175.938 176.654 -0.716 RESID 32 (D): CA 53.446 53.446 55.411 -1.965 RESID 32 (D): CB 39.701 39.701 41.901 -2.200 RESID 32 (D): H 8.223 8.223 8.371 -0.148 RESID 33 (V): N 118.703 118.703 115.083 3.620 RESID 33 (V): C 176.001 176.001 175.755 0.246 RESID 33 (V): CA 61.574 61.574 62.645 -1.071 RESID 33 (V): CB 31.310 31.310 32.858 -1.548 RESID 33 (V): H 7.813 7.813 7.701 0.112 RESID 34 (E): N 123.764 123.764 121.966 1.798 RESID 34 (E): C 176.340 176.340 175.513 0.827 RESID 34 (E): CA 55.523 55.523 57.264 -1.741 RESID 34 (E): CB 28.993 28.993 29.247 -0.254 RESID 34 (E): H 8.295 8.295 8.718 -0.423 RESID 35 (E): N 121.359 121.359 116.247 5.112 RESID 35 (E): C 175.838 175.838 175.765 0.073 RESID 35 (E): CA 56.163 56.163 56.024 0.139 RESID 35 (E): CB 28.913 28.913 30.003 -1.090 RESID 35 (E): H 8.017 8.017 8.270 -0.253 RESID 36 (N): N 119.106 119.106 119.170 -0.064 RESID 36 (N): C 174.719 174.719 175.412 -0.693 RESID 36 (N): CA 52.704 52.704 54.045 -1.341 RESID 36 (N): CB 37.680 37.680 38.841 -1.161 RESID 36 (N): H 8.355 8.355 8.539 -0.184 RESID 37 (R): N 121.744 121.744 121.066 0.678 RESID 37 (R): C 176.158 176.158 175.519 0.639 RESID 37 (R): CA 55.261 55.261 55.790 -0.529 RESID 37 (R): CB 29.290 29.290 32.125 -2.835 RESID 37 (R): H 8.202 8.202 8.351 -0.149 RESID 38 (T): N 115.798 115.798 115.873 -0.075 RESID 38 (T): C 174.120 174.120 173.831 0.289 RESID 38 (T): CA 61.254 61.254 61.869 -0.615 RESID 38 (T): CB 68.686 68.686 70.338 -1.653 RESID 38 (T): H 8.165 8.165 8.512 -0.347 RESID 39 (E): N 123.018 123.018 120.147 2.871 RESID 39 (E): C 175.359 175.359 175.188 0.171 RESID 39 (E): CA 55.341 55.341 56.569 -1.228 RESID 39 (E): CB 29.050 29.050 29.974 -0.924 RESID 39 (E): H 8.286 8.286 8.036 0.250 RESID 40 (A): N 126.206 126.206 124.010 2.196 RESID 40 (A): CA 49.587 49.587 51.025 -1.438 RESID 40 (A): CB 16.824 16.824 19.076 -2.252 RESID 40 (A): H 8.266 8.266 8.180 0.086 RESID 42 (E): N 121.227 121.227 120.711 0.516 RESID 42 (E): C 176.857 176.857 175.273 1.584 RESID 42 (E): CA 56.322 56.322 56.763 -0.441 RESID 42 (E): CB 29.233 29.233 30.487 -1.254 RESID 42 (E): H 8.449 8.449 8.660 -0.211 RESID 43 (G): N 110.018 110.018 112.317 -2.299 RESID 43 (G): C 174.180 174.180 174.392 -0.212 RESID 43 (G): CA 44.496 44.496 45.383 -0.887 RESID 43 (G): H 8.404 8.404 8.360 0.044 RESID 44 (T): N 113.043 113.043 114.591 -1.548 RESID 44 (T): C 174.599 174.599 174.547 0.052 RESID 44 (T): CA 61.174 61.174 63.016 -1.842 RESID 44 (T): CB 68.766 68.766 69.006 -0.240 RESID 44 (T): H 7.960 7.960 7.993 -0.033 RESID 45 (E): N 122.967 122.967 120.818 2.149 RESID 45 (E): C 177.119 177.119 177.008 0.111 RESID 45 (E): CA 56.915 56.915 57.026 -0.111 RESID 45 (E): CB 28.571 28.571 29.632 -1.061 RESID 45 (E): H 8.520 8.520 8.637 -0.117 RESID 46 (S): N 115.037 115.037 114.407 0.630 RESID 46 (S): C 176.105 176.105 175.359 0.746 RESID 46 (S): CA 58.240 58.240 59.253 -1.013 RESID 46 (S): CB 62.236 62.236 63.339 -1.103 RESID 46 (S): H 8.044 8.044 8.230 -0.186 RESID 47 (E): N 122.848 122.848 122.479 0.369 RESID 47 (E): C 177.319 177.319 176.269 1.050 RESID 47 (E): CA 56.882 56.882 55.619 1.263 RESID 47 (E): CB 27.155 27.155 28.256 -1.101 RESID 47 (E): H 8.455 8.455 8.445 0.010 RESID 48 (M): N 119.852 119.852 119.481 0.371 RESID 48 (M): C 176.280 176.280 176.304 -0.024 RESID 48 (M): CA 55.204 55.204 58.322 -3.118 RESID 48 (M): CB 28.993 28.993 33.077 -4.084 RESID 48 (M): H 8.112 8.112 7.620 0.492 RESID 49 (E): N 121.577 121.577 118.721 2.856 RESID 49 (E): C 175.978 175.978 175.291 0.687 RESID 49 (E): CA 55.843 55.843 57.123 -1.280 RESID 49 (E): CB 28.970 28.970 28.835 0.135 RESID 49 (E): H 8.313 8.313 8.269 0.044 RESID 50 (T): N 117.663 117.663 114.917 2.746 RESID 50 (T): CA 58.959 58.959 58.092 0.867 RESID 50 (T): CB 68.606 68.606 70.342 -1.736 RESID 50 (T): H 8.150 8.150 7.752 0.398 RESID 52 (S): N 115.578 115.578 112.753 2.825 RESID 52 (S): C 174.200 174.200 173.366 0.834 RESID 52 (S): CA 57.818 57.818 58.397 -0.579 RESID 52 (S): CB 62.613 62.613 62.786 -0.173 RESID 52 (S): H 8.273 8.273 7.877 0.396 RESID 53 (A): N 125.481 125.481 124.506 0.975 RESID 53 (A): C 177.676 177.676 177.407 0.269 RESID 53 (A): CA 51.665 51.665 52.613 -0.948 RESID 53 (A): CB 17.783 17.783 19.650 -1.867 RESID 53 (A): H 8.198 8.198 8.084 0.114 RESID 54 (I): N 118.586 118.586 120.069 -1.483 RESID 54 (I): C 174.277 174.277 176.410 -2.133 RESID 54 (I): CA 61.494 61.494 61.915 -0.421 RESID 54 (I): CB 37.304 37.304 37.621 -0.317 RESID 54 (I): H 7.934 7.934 8.061 -0.127 RESID 55 (N): N 121.388 121.388 118.190 3.198 RESID 55 (N): C 175.159 175.159 174.110 1.049 RESID 55 (N): CA 52.646 52.646 53.411 -0.765 RESID 55 (N): CB 37.783 37.783 39.769 -1.986 RESID 55 (N): H 8.340 8.340 8.105 0.235 RESID 56 (G): N 108.575 108.575 110.934 -2.359 RESID 56 (G): C 173.083 173.083 173.372 -0.289 RESID 56 (G): CA 44.393 44.393 45.114 -0.720 RESID 56 (G): H 8.135 8.135 8.569 -0.434 RESID 57 (N): N 118.964 118.964 119.247 -0.283 RESID 57 (N): CA 58.115 58.115 51.928 6.187 RESID 57 (N): CB 37.828 37.828 40.812 -2.984 RESID 57 (N): H 8.023 8.023 8.413 -0.390 RESID 59 (S): N 114.720 114.720 116.601 -1.881 RESID 59 (S): C 174.182 174.182 175.062 -0.880 RESID 59 (S): CA 58.217 58.217 59.850 -1.633 RESID 59 (S): CB 62.133 62.133 63.608 -1.475 RESID 59 (S): H 8.196 8.196 8.467 -0.271 RESID 60 (W): N 121.715 121.715 116.455 5.260 RESID 60 (W): C 177.557 177.557 174.844 2.713 RESID 60 (W): CA 56.482 56.482 57.633 -1.151 RESID 60 (W): CB 28.274 28.274 30.833 -2.559 RESID 60 (W): H 7.739 7.739 7.628 0.111 RESID 61 (H): N 126.423 126.423 120.441 5.982 RESID 61 (H): C 177.557 177.557 173.025 4.532 RESID 61 (H): CA 56.379 56.379 55.681 0.698 RESID 61 (H): CB 30.032 30.032 29.929 0.103 RESID 61 (H): H 7.861 7.861 6.752 1.109 RESID 62 (L): N 122.945 122.945 120.131 2.814 RESID 62 (L): C 176.717 176.717 175.190 1.527 RESID 62 (L): CA 53.982 53.982 54.958 -0.976 RESID 62 (L): CB 40.477 40.477 40.115 0.362 RESID 62 (L): H 7.807 7.807 8.166 -0.359 RESID 63 (A): N 123.850 123.850 124.467 -0.617 RESID 63 (A): C 179.954 179.954 176.855 3.099 RESID 63 (A): CA 51.448 51.448 51.601 -0.153 RESID 63 (A): CB 17.383 17.383 20.634 -3.251 RESID 63 (A): H 8.086 8.086 7.893 0.193 RESID 64 (D): N 118.641 118.641 117.714 0.927 RESID 64 (D): C 175.601 175.601 175.193 0.408 RESID 64 (D): CA 53.366 53.366 55.172 -1.806 RESID 64 (D): CB 39.941 39.941 39.214 0.727 RESID 64 (D): H 8.100 8.100 8.730 -0.630 RESID 65 (S): N 116.272 116.272 114.181 2.091 RESID 65 (S): CA 55.443 55.443 55.269 0.174 RESID 65 (S): CB 62.396 62.396 65.027 -2.631 RESID 65 (S): H 7.990 7.990 7.867 0.123 RESID 67 (A): N 123.345 123.345 118.741 4.604 RESID 67 (A): C 175.914 175.914 177.208 -1.294 RESID 67 (A): CA 51.528 51.528 54.217 -2.689 RESID 67 (A): CB 17.566 17.566 17.573 -0.007 RESID 67 (A): H 8.169 8.169 8.392 -0.223 RESID 68 (V): N 118.753 118.753 117.495 1.258 RESID 68 (V): CA 61.037 61.037 63.233 -2.196 RESID 68 (V): CB 31.310 31.310 33.745 -2.435 RESID 68 (V): H 7.909 7.909 8.203 -0.294 RESID 69 (N): N 121.462 121.462 116.258 5.204 RESID 69 (N): C 175.399 175.399 175.089 0.310 RESID 69 (N): CA 52.726 52.726 53.459 -0.733 RESID 69 (N): CB 37.783 37.783 40.600 -2.817 RESID 69 (N): H 8.369 8.369 8.608 -0.239 RESID 70 (G): N 109.223 109.223 107.493 1.730 RESID 70 (G): C 177.057 177.057 173.345 3.712 RESID 70 (G): CA 44.553 44.553 44.673 -0.120 RESID 70 (G): H 8.248 8.248 8.064 0.184 RESID 71 (A): N 123.297 123.297 122.714 0.583 RESID 71 (A): C 175.459 175.459 175.989 -0.530 RESID 71 (A): CA 51.767 51.767 52.791 -1.024 RESID 71 (A): CB 17.543 17.543 18.538 -0.995 RESID 71 (A): H 8.065 8.065 7.956 0.109 RESID 72 (T): N 112.143 112.143 112.430 -0.287 RESID 72 (T): C 174.999 174.999 173.404 1.595 RESID 72 (T): CA 61.094 61.094 61.804 -0.710 RESID 72 (T): CB 68.766 68.766 70.294 -1.528 RESID 72 (T): H 8.024 8.024 8.258 -0.234 RESID 73 (G): N 110.366 110.366 110.241 0.125 RESID 73 (G): C 177.297 177.297 174.703 2.594 RESID 73 (G): CA 44.473 44.473 45.583 -1.110 RESID 73 (G): H 8.227 8.227 8.482 -0.255 RESID 74 (H): N 117.513 117.513 123.535 -6.022 RESID 74 (H): C 177.414 177.414 176.691 0.723 RESID 74 (H): CA 58.006 58.006 57.818 0.188 RESID 74 (H): CB 27.155 27.155 29.668 -2.513 RESID 74 (H): H 7.853 7.853 8.711 -0.858 RESID 75 (S): N 116.418 116.418 116.199 0.219 RESID 75 (S): C 175.832 175.832 176.443 -0.611 RESID 75 (S): CA 60.514 60.514 59.901 0.613 RESID 75 (S): CB 62.156 62.156 62.666 -0.510 RESID 75 (S): H 8.169 8.169 7.721 0.448 RESID 76 (S): N 117.428 117.428 117.725 -0.297 RESID 76 (S): C 176.360 176.360 175.985 0.375 RESID 76 (S): CA 60.398 60.398 60.659 -0.261 RESID 76 (S): CB 61.676 61.676 62.650 -0.974 RESID 76 (S): H 8.253 8.253 7.937 0.316 RESID 77 (S): N 116.656 116.656 118.184 -1.528 RESID 77 (S): C 174.420 174.420 175.342 -0.922 RESID 77 (S): CA 58.160 58.160 59.833 -1.673 RESID 77 (S): CB 62.156 62.156 64.120 -1.964 RESID 77 (S): H 8.240 8.240 7.703 0.537 RESID 78 (L): N 123.323 123.323 122.039 1.284 RESID 78 (L): C 176.960 176.960 175.094 1.866 RESID 78 (L): CA 54.484 54.484 56.795 -2.311 RESID 78 (L): CB 40.877 40.877 42.241 -1.364 RESID 78 (L): H 8.125 8.125 7.549 0.576 RESID 79 (D): N 120.229 120.229 117.409 2.820 RESID 79 (D): C 175.698 175.698 174.636 1.062 RESID 79 (D): CA 53.685 53.685 53.425 0.260 RESID 79 (D): CB 40.260 40.260 41.404 -1.144 RESID 79 (D): H 8.080 8.080 8.229 -0.149 RESID 80 (A): N 124.162 124.162 124.971 -0.809 RESID 80 (A): C 174.240 174.240 175.589 -1.349 RESID 80 (A): CA 51.745 51.745 51.223 0.522 RESID 80 (A): CB 17.783 17.783 21.486 -3.703 RESID 80 (A): H 8.021 8.021 8.040 -0.019 RESID 81 (R): N 119.064 119.064 117.525 1.539 RESID 81 (R): C 175.961 175.961 174.593 1.368 RESID 81 (R): CA 60.398 60.398 56.166 4.231 RESID 81 (R): CB 31.390 31.390 32.342 -0.952 RESID 81 (R): H 7.988 7.988 8.249 -0.261 RESID 82 (E): N 121.381 121.381 121.436 -0.055 RESID 82 (E): C 175.858 175.858 175.451 0.407 RESID 82 (E): CA 55.843 55.843 57.396 -1.553 RESID 82 (E): CB 28.993 28.993 28.145 0.848 RESID 82 (E): H 8.269 8.269 8.728 -0.459 RESID 83 (V): N 122.576 122.576 119.787 2.789 RESID 83 (V): C 176.340 176.340 176.184 0.156 RESID 83 (V): CA 61.197 61.197 62.721 -1.524 RESID 83 (V): CB 29.392 29.392 33.905 -4.513 RESID 83 (V): H 8.664 8.664 8.100 0.564 RESID 84 (I): N 125.510 125.510 121.947 3.563 RESID 84 (I): CA 57.738 57.738 58.127 -0.389 RESID 84 (I): CB 37.121 37.121 39.425 -2.304 RESID 84 (I): H 8.282 8.282 7.724 0.558 RESID 86 (M): N 121.740 121.740 117.599 4.141 RESID 86 (M): C 174.882 174.882 174.286 0.596 RESID 86 (M): CA 55.580 55.580 56.483 -0.903 RESID 86 (M): CB 28.890 28.890 32.811 -3.921 RESID 86 (M): H 8.264 8.264 7.747 0.517 RESID 87 (A): N 124.732 124.732 128.694 -3.962 RESID 87 (A): C 175.941 175.941 175.371 0.570 RESID 87 (A): CA 49.850 49.850 52.630 -2.780 RESID 87 (A): CB 17.566 17.566 19.091 -1.525 RESID 87 (A): H 8.079 8.079 8.375 -0.296 RESID 88 (A): N 121.664 121.664 122.086 -0.422 RESID 88 (A): C 177.523 177.523 177.409 0.114 RESID 88 (A): CA 56.151 56.151 53.224 2.927 RESID 88 (A): CB 17.463 17.463 19.611 -2.148 RESID 88 (A): H 7.951 7.951 7.768 0.183 RESID 89 (V): N 119.415 119.415 118.254 1.161 RESID 89 (V): C 176.857 176.857 176.117 0.740 RESID 89 (V): CA 61.836 61.836 65.195 -3.359 RESID 89 (V): CB 31.071 31.071 31.328 -0.257 RESID 89 (V): H 8.161 8.161 8.524 -0.363 RESID 90 (K): N 121.221 121.221 117.428 3.793 RESID 90 (K): C 175.559 175.559 178.010 -2.451 RESID 90 (K): CA 56.083 56.083 57.450 -1.367 RESID 90 (K): CB 28.913 28.913 32.850 -3.937 RESID 90 (K): H 8.529 8.529 7.637 0.892 RESID 91 (Q): N 115.879 115.879 119.385 -3.506 RESID 91 (Q): C 176.950 176.950 177.510 -0.560 RESID 91 (Q): CA 57.921 57.921 59.843 -1.922 RESID 91 (Q): CB 27.235 27.235 28.425 -1.190 RESID 91 (Q): H 7.973 7.973 8.626 -0.653 RESID 92 (A): N 119.538 119.538 122.108 -2.570 RESID 92 (A): C 179.537 179.537 179.539 -0.002 RESID 92 (A): CA 54.245 54.245 54.686 -0.441 RESID 92 (A): CB 16.767 16.767 17.789 -1.022 RESID 92 (A): H 7.661 7.661 7.473 0.188 RESID 93 (L): N 120.236 120.236 117.445 2.791 RESID 93 (L): C 179.075 179.075 178.776 0.299 RESID 93 (L): CA 57.787 57.787 57.101 0.686 RESID 93 (L): CB 40.557 40.557 41.194 -0.638 RESID 93 (L): H 8.544 8.544 7.712 0.832 RESID 94 (R): N 118.361 118.361 119.290 -0.929 RESID 94 (R): C 178.396 178.396 178.990 -0.594 RESID 94 (R): CA 59.736 59.736 59.906 -0.170 RESID 94 (R): CB 28.091 28.091 29.905 -1.814 RESID 94 (R): H 8.057 8.057 8.034 0.023 RESID 95 (E): N 115.851 115.851 120.004 -4.153 RESID 95 (E): C 179.794 179.794 178.698 1.096 RESID 95 (E): CA 58.217 58.217 59.369 -1.152 RESID 95 (E): CB 28.091 28.091 29.616 -1.525 RESID 95 (E): H 7.737 7.737 7.983 -0.246 RESID 96 (A): N 122.958 122.958 120.530 2.428 RESID 96 (A): C 181.313 181.313 180.269 1.044 RESID 96 (A): CA 54.302 54.302 55.092 -0.790 RESID 96 (A): CB 17.703 17.703 18.849 -1.145 RESID 96 (A): H 8.824 8.824 8.256 0.568 RESID 97 (G): N 108.363 108.363 106.796 1.567 RESID 97 (G): C 178.177 178.177 176.522 1.655 RESID 97 (G): CA 45.991 45.991 46.794 -0.803 RESID 97 (G): H 9.088 9.088 8.184 0.904 RESID 98 (D): N 122.197 122.197 122.658 -0.461 RESID 98 (D): C 178.715 178.715 177.459 1.256 RESID 98 (D): CA 57.019 57.019 57.540 -0.521 RESID 98 (D): CB 38.479 38.479 41.078 -2.599 RESID 98 (D): H 8.102 8.102 8.158 -0.056 RESID 99 (E): N 120.103 120.103 119.886 0.217 RESID 99 (E): C 179.513 179.513 178.878 0.635 RESID 99 (E): CA 53.752 53.752 59.459 -5.707 RESID 99 (E): CB 28.491 28.491 29.640 -1.149 RESID 99 (E): H 8.115 8.115 7.728 0.387 RESID 100 (F): N 120.218 120.218 117.480 2.738 RESID 100 (F): C 178.618 178.618 178.142 0.476 RESID 100 (F): CA 57.460 57.460 61.291 -3.831 RESID 100 (F): CB 40.336 40.336 38.879 1.457 RESID 100 (F): H 8.535 8.535 7.910 0.625 RESID 101 (E): N 117.531 117.531 121.602 -4.071 RESID 101 (E): C 177.339 177.339 179.107 -1.768 RESID 101 (E): CA 57.601 57.601 59.549 -1.948 RESID 101 (E): CB 28.593 28.593 29.152 -0.559 RESID 101 (E): H 8.032 8.032 8.055 -0.023 RESID 102 (L): N 116.641 116.641 118.250 -1.609 RESID 102 (L): CA 56.588 56.588 57.014 -0.426 RESID 102 (L): CB 40.773 40.773 41.333 -0.560 RESID 102 (L): H 7.369 7.369 8.059 -0.690 RESID 103 (R): N 115.854 115.854 118.926 -3.072 RESID 103 (R): C 177.605 177.605 179.044 -1.439 RESID 103 (R): CA 58.987 58.987 58.981 0.006 RESID 103 (R): CB 31.150 31.150 31.027 0.123 RESID 103 (R): H 7.472 7.472 7.631 -0.159 RESID 104 (Y): N 119.078 119.078 120.968 -1.890 RESID 104 (Y): C 174.962 174.962 177.081 -2.119 RESID 104 (Y): CA 60.841 60.841 60.371 0.470 RESID 104 (Y): CB 36.628 36.628 38.759 -2.131 RESID 104 (Y): H 7.904 7.904 8.915 -1.011 RESID 105 (R): N 119.378 119.378 120.173 -0.795 RESID 105 (R): C 178.395 178.395 177.762 0.633 RESID 105 (R): CA 57.921 57.921 59.146 -1.225 RESID 105 (R): CB 27.794 27.794 29.904 -2.110 RESID 105 (R): H 7.195 7.195 8.083 -0.888 RESID 106 (R): N 118.875 118.875 117.852 1.023 RESID 106 (R): C 177.257 177.257 176.949 0.308 RESID 106 (R): CA 56.915 56.915 56.809 0.106 RESID 106 (R): CB 27.554 27.554 30.753 -3.199 RESID 106 (R): H 8.452 8.452 7.566 0.886 RESID 107 (A): N 121.864 121.864 120.373 1.491 RESID 107 (A): C 175.701 175.701 175.857 -0.156 RESID 107 (A): CA 54.644 54.644 52.957 1.687 RESID 107 (A): CB 17.063 17.063 17.114 -0.051 RESID 107 (A): H 7.839 7.839 7.973 -0.134 RESID 108 (F): N 121.984 121.984 116.048 5.936 RESID 108 (F): C 174.982 174.982 176.355 -1.373 RESID 108 (F): CA 57.042 57.042 56.085 0.957 RESID 108 (F): CB 39.838 39.838 40.329 -0.491 RESID 108 (F): H 8.392 8.392 7.973 0.419 RESID 109 (S): N 114.585 114.585 117.791 -3.206 RESID 109 (S): C 175.421 175.421 175.327 0.094 RESID 109 (S): CA 55.044 55.044 58.183 -3.139 RESID 109 (S): CB 63.241 63.241 64.253 -1.012 RESID 109 (S): H 7.810 7.810 7.500 0.310 RESID 110 (D): N 119.725 119.725 121.679 -1.954 RESID 110 (D): C 178.196 178.196 178.767 -0.571 RESID 110 (D): CA 55.980 55.980 57.209 -1.229 RESID 110 (D): CB 37.840 37.840 40.838 -2.998 RESID 110 (D): H 8.380 8.380 8.757 -0.377 RESID 111 (L): N 120.827 120.827 120.887 -0.060 RESID 111 (L): C 178.804 178.804 178.185 0.619 RESID 111 (L): CA 57.099 57.099 57.757 -0.658 RESID 111 (L): CB 40.797 40.797 42.060 -1.264 RESID 111 (L): H 7.783 7.783 8.116 -0.333 RESID 112 (T): N 109.101 109.101 114.496 -5.395 RESID 112 (T): C 177.157 177.157 176.053 1.104 RESID 112 (T): CA 64.690 64.690 67.066 -2.376 RESID 112 (T): CB 67.407 67.407 68.636 -1.229 RESID 112 (T): H 8.331 8.331 8.352 -0.021 RESID 113 (S): N 115.811 115.811 115.278 0.533 RESID 113 (S): C 175.319 175.319 176.211 -0.892 RESID 113 (S): CA 59.736 59.736 60.483 -0.747 RESID 113 (S): CB 62.213 62.213 62.967 -0.753 RESID 113 (S): H 7.645 7.645 7.762 -0.117 RESID 114 (Q): N 118.421 118.421 120.869 -2.448 RESID 114 (Q): C 175.978 175.978 177.644 -1.666 RESID 114 (Q): CA 56.459 56.459 58.482 -2.023 RESID 114 (Q): CB 28.011 28.011 29.110 -1.099 RESID 114 (Q): H 7.614 7.614 8.409 -0.795 RESID 115 (L): N 118.236 118.236 118.170 0.066 RESID 115 (L): C 176.198 176.198 177.538 -1.340 RESID 115 (L): CA 54.804 54.804 56.702 -1.898 RESID 115 (L): CB 42.555 42.555 43.092 -0.537 RESID 115 (L): H 7.383 7.383 8.069 -0.686 RESID 116 (H): N 119.694 119.694 115.650 4.044 RESID 116 (H): C 174.122 174.122 174.849 -0.727 RESID 116 (H): CA 56.379 56.379 56.710 -0.331 RESID 116 (H): CB 28.251 28.251 29.463 -1.212 RESID 116 (H): H 8.158 8.158 8.250 -0.092 RESID 117 (I): N 122.347 122.347 115.266 7.081 RESID 117 (I): C 176.377 176.377 175.965 0.412 RESID 117 (I): CA 60.717 60.717 61.813 -1.097 RESID 117 (I): CB 37.224 37.224 34.608 2.616 RESID 117 (I): H 8.658 8.658 8.384 0.274 RESID 118 (T): N 115.798 115.798 114.530 1.268 RESID 118 (T): CA 57.921 57.921 61.331 -3.410 RESID 118 (T): CB 63.434 63.434 68.691 -5.257 RESID 118 (T): H 8.227 8.227 7.580 0.647 RESID 120 (G): N 109.574 109.574 111.892 -2.318 RESID 120 (G): C 180.495 180.495 174.938 5.557 RESID 120 (G): CA 44.393 44.393 45.668 -1.275 RESID 120 (G): H 8.429 8.429 8.369 0.060 RESID 121 (T): N 113.419 113.419 113.020 0.399 RESID 121 (T): C 178.096 178.096 175.173 2.923 RESID 121 (T): CA 62.041 62.041 63.589 -1.548 RESID 121 (T): CB 63.994 63.994 68.921 -4.927 RESID 121 (T): H 7.774 7.774 8.169 -0.395 RESID 122 (A): N 121.876 121.876 124.012 -2.136 RESID 122 (A): C 177.397 177.397 177.959 -0.562 RESID 122 (A): CA 52.624 52.624 52.713 -0.089 RESID 122 (A): CB 18.525 18.525 18.733 -0.208 RESID 122 (A): H 7.944 7.944 7.500 0.444 RESID 123 (Y): N 120.931 120.931 116.326 4.605 RESID 123 (Y): C 176.060 176.060 177.493 -1.433 RESID 123 (Y): CA 60.055 60.055 60.744 -0.689 RESID 123 (Y): CB 36.482 36.482 37.272 -0.790 RESID 123 (Y): H 8.748 8.748 8.660 0.088 RESID 124 (Q): N 115.002 115.002 119.533 -4.531 RESID 124 (Q): C 178.098 178.098 178.495 -0.397 RESID 124 (Q): CA 58.640 58.640 59.028 -0.388 RESID 124 (Q): CB 26.516 26.516 27.352 -0.836 RESID 124 (Q): H 8.454 8.454 7.643 0.811 RESID 125 (S): N 114.135 114.135 114.498 -0.363 RESID 125 (S): C 179.557 179.557 176.314 3.243 RESID 125 (S): CA 61.357 61.357 60.588 0.769 RESID 125 (S): CB 61.357 61.357 62.963 -1.606 RESID 125 (S): H 7.283 7.283 7.876 -0.593 RESID 126 (F): N 113.327 113.327 122.973 -9.646 RESID 126 (F): C 174.879 174.879 176.900 -2.021 RESID 126 (F): CA 61.117 61.117 59.789 1.328 RESID 126 (F): CB 37.703 37.703 38.627 -0.924 RESID 126 (F): H 6.606 6.606 8.196 -1.590 RESID 127 (E): N 119.398 119.398 119.088 0.310 RESID 127 (E): C 176.857 176.857 178.838 -1.981 RESID 127 (E): CA 58.058 58.058 60.189 -2.131 RESID 127 (E): CB 28.890 28.890 29.157 -0.267 RESID 127 (E): H 8.546 8.546 8.332 0.214 RESID 128 (Q): N 114.754 114.754 118.400 -3.646 RESID 128 (Q): C 178.356 178.356 178.676 -0.320 RESID 128 (Q): CA 58.080 58.080 58.864 -0.783 RESID 128 (Q): CB 26.995 26.995 28.961 -1.966 RESID 128 (Q): H 7.525 7.525 7.582 -0.057 RESID 129 (V): N 118.194 118.194 120.151 -1.957 RESID 129 (V): C 177.756 177.756 178.193 -0.437 RESID 129 (V): CA 65.090 65.090 67.153 -2.063 RESID 129 (V): CB 30.249 30.249 31.555 -1.306 RESID 129 (V): H 7.036 7.036 7.952 -0.916 RESID 130 (V): N 119.459 119.459 119.112 0.347 RESID 130 (V): C 177.714 177.714 177.380 0.334 RESID 130 (V): CA 65.409 65.409 65.761 -0.352 RESID 130 (V): CB 29.472 29.472 29.933 -0.461 RESID 130 (V): H 7.831 7.831 8.136 -0.305 RESID 131 (N): N 117.212 117.212 118.411 -1.199 RESID 131 (N): C 178.775 178.775 177.232 1.543 RESID 131 (N): CA 54.644 54.644 56.718 -2.074 RESID 131 (N): CB 36.265 36.265 38.378 -2.113 RESID 131 (N): H 8.374 8.374 8.154 0.220 RESID 132 (E): N 118.393 118.393 119.463 -1.070 RESID 132 (E): C 179.097 179.097 178.500 0.597 RESID 132 (E): CA 57.978 57.978 58.526 -0.548 RESID 132 (E): CB 27.372 27.372 29.489 -2.117 RESID 132 (E): H 7.226 7.226 7.688 -0.462 RESID 133 (L): N 120.835 120.835 119.635 1.200 RESID 133 (L): C 178.016 178.016 177.450 0.566 RESID 133 (L): CA 56.802 56.802 56.728 0.074 RESID 133 (L): CB 39.781 39.781 42.070 -2.289 RESID 133 (L): H 7.467 7.467 7.256 0.211 RESID 134 (F): N 112.847 112.847 116.836 -3.989 RESID 134 (F): C 176.258 176.258 177.495 -1.237 RESID 134 (F): CA 56.539 56.539 56.060 0.479 RESID 134 (F): CB 37.863 37.863 39.848 -1.985 RESID 134 (F): H 6.926 6.926 8.447 -1.521 RESID 135 (R): N 123.664 123.664 121.517 2.147 RESID 135 (R): C 176.957 176.957 175.691 1.266 RESID 135 (R): CA 58.937 58.937 58.785 0.152 RESID 135 (R): CB 28.011 28.011 29.855 -1.844 RESID 135 (R): H 7.144 7.144 7.584 -0.440 RESID 136 (D): N 116.448 116.448 115.171 1.277 RESID 136 (D): C 175.339 175.339 175.667 -0.328 RESID 136 (D): CA 53.343 53.343 53.110 0.233 RESID 136 (D): CB 39.598 39.598 41.414 -1.816 RESID 136 (D): H 8.607 8.607 7.615 0.992 RESID 137 (G): N 108.506 108.506 108.661 -0.155 RESID 137 (G): C 172.324 172.324 172.815 -0.491 RESID 137 (G): CA 42.795 42.795 45.435 -2.640 RESID 137 (G): H 7.468 7.468 7.746 -0.278 RESID 138 (V): N 120.519 120.519 118.185 2.334 RESID 138 (V): C 174.160 174.160 173.628 0.532 RESID 138 (V): CA 61.893 61.893 61.127 0.766 RESID 138 (V): CB 30.808 30.808 31.189 -0.381 RESID 138 (V): H 8.181 8.181 7.281 0.900 RESID 139 (N): N 115.573 115.573 123.463 -7.890 RESID 139 (N): C 174.959 174.959 175.966 -1.007 RESID 139 (N): CA 51.025 51.025 52.996 -1.971 RESID 139 (N): CB 38.639 38.639 39.942 -1.303 RESID 139 (N): H 6.261 6.261 8.417 -2.156 RESID 140 (W): N 118.231 118.231 126.083 -7.852 RESID 140 (W): C 177.976 177.976 178.123 -0.147 RESID 140 (W): CA 60.135 60.135 60.658 -0.523 RESID 140 (W): CB 29.609 29.609 29.309 0.300 RESID 140 (W): H 8.413 8.413 8.877 -0.464 RESID 141 (G): N 106.238 106.238 106.466 -0.228 RESID 141 (G): C 177.297 177.297 176.058 1.239 RESID 141 (G): CA 46.471 46.471 46.246 0.225 RESID 141 (G): H 8.494 8.494 8.610 -0.116 RESID 142 (R): N 121.156 121.156 122.649 -1.493 RESID 142 (R): C 177.457 177.457 178.500 -1.043 RESID 142 (R): CA 57.498 57.498 57.445 0.053 RESID 142 (R): CB 29.609 29.609 29.857 -0.248 RESID 142 (R): H 8.104 8.104 7.953 0.151 RESID 143 (I): N 120.888 120.888 120.327 0.561 RESID 143 (I): C 177.756 177.756 177.270 0.486 RESID 143 (I): CA 65.889 65.889 65.160 0.729 RESID 143 (I): CB 35.603 35.603 37.366 -1.763 RESID 143 (I): H 7.696 7.696 8.593 -0.897 RESID 144 (V): N 120.958 120.958 118.552 2.406 RESID 144 (V): C 177.557 177.557 177.706 -0.149 RESID 144 (V): CA 67.088 67.088 65.981 1.107 RESID 144 (V): CB 30.089 30.089 31.199 -1.110 RESID 144 (V): H 8.229 8.229 7.418 0.811 RESID 145 (A): N 121.229 121.229 122.169 -0.940 RESID 145 (A): C 177.999 177.999 179.453 -1.454 RESID 145 (A): CA 54.062 54.062 54.435 -0.373 RESID 145 (A): CB 16.983 16.983 18.444 -1.461 RESID 145 (A): H 7.579 7.579 7.326 0.253 RESID 146 (F): N 119.338 119.338 120.663 -1.325 RESID 146 (F): C 179.432 179.432 176.376 3.056 RESID 146 (F): CA 61.169 61.169 61.559 -0.390 RESID 146 (F): CB 37.863 37.863 38.901 -1.038 RESID 146 (F): H 7.985 7.985 8.346 -0.361 RESID 147 (F): N 119.900 119.900 115.995 3.905 RESID 147 (F): C 177.399 177.399 177.422 -0.023 RESID 147 (F): CA 59.119 59.119 60.039 -0.920 RESID 147 (F): CB 39.438 39.438 37.855 1.583 RESID 147 (F): H 7.824 7.824 7.406 0.418 RESID 148 (S): N 114.725 114.725 113.982 0.743 RESID 148 (S): C 177.357 177.357 176.527 0.830 RESID 148 (S): CA 63.115 63.115 60.560 2.555 RESID 148 (S): CB 61.893 61.893 62.850 -0.957 RESID 148 (S): H 8.423 8.423 7.635 0.788 RESID 149 (F): N 124.361 124.361 123.388 0.973 RESID 149 (F): C 176.338 176.338 175.887 0.451 RESID 149 (F): CA 59.336 59.336 59.837 -0.501 RESID 149 (F): CB 37.281 37.281 39.097 -1.816 RESID 149 (F): H 9.097 9.097 7.976 1.121 RESID 150 (G): N 105.935 105.935 103.391 2.544 RESID 150 (G): C 176.398 176.398 173.775 2.623 RESID 150 (G): CA 47.030 47.030 44.715 2.315 RESID 150 (G): H 7.937 7.937 7.620 0.317 RESID 151 (G): N 107.449 107.449 107.241 0.208 RESID 151 (G): C 174.300 174.300 174.734 -0.434 RESID 151 (G): CA 46.950 46.950 45.490 1.460 RESID 151 (G): H 8.803 8.803 7.318 1.485 RESID 152 (A): N 124.384 124.384 125.330 -0.946 RESID 152 (A): C 177.636 177.636 178.529 -0.893 RESID 152 (A): CA 54.142 54.142 53.884 0.258 RESID 152 (A): CB 17.063 17.063 17.977 -0.914 RESID 152 (A): H 8.232 8.232 7.401 0.831 RESID 153 (L): N 118.871 118.871 117.533 1.338 RESID 153 (L): C 179.937 179.937 177.843 2.094 RESID 153 (L): CA 56.588 56.588 57.014 -0.426 RESID 153 (L): CB 40.660 40.660 41.177 -0.517 RESID 153 (L): H 8.159 8.159 7.717 0.442 RESID 154 (C): N 118.554 118.554 117.281 1.273 RESID 154 (C): C 177.332 177.332 176.501 0.831 RESID 154 (C): CA 60.296 60.296 62.296 -2.000 RESID 154 (C): CB 25.237 25.237 27.044 -1.807 RESID 154 (C): H 8.049 8.049 7.831 0.218 RESID 155 (V): N 118.474 118.474 119.212 -0.738 RESID 155 (V): C 175.723 175.723 177.697 -1.974 RESID 155 (V): CA 66.129 66.129 66.038 0.091 RESID 155 (V): CB 30.728 30.728 31.677 -0.949 RESID 155 (V): H 8.016 8.016 7.471 0.545 RESID 156 (E): N 119.114 119.114 119.599 -0.485 RESID 156 (E): C 178.036 178.036 178.745 -0.709 RESID 156 (E): CA 61.278 61.278 58.732 2.546 RESID 156 (E): CB 27.452 27.452 29.835 -2.383 RESID 156 (E): H 8.025 8.025 7.740 0.285 RESID 157 (S): N 113.391 113.391 116.374 -2.983 RESID 157 (S): C 175.299 175.299 176.839 -1.540 RESID 157 (S): CA 62.373 62.373 61.871 0.502 RESID 157 (S): CB 60.854 60.854 62.922 -2.067 RESID 157 (S): H 7.629 7.629 7.957 -0.328 RESID 158 (V): N 120.493 120.493 121.014 -0.521 RESID 158 (V): C 173.977 173.977 177.523 -3.546 RESID 158 (V): CA 65.729 65.729 67.127 -1.398 RESID 158 (V): CB 29.609 29.609 30.895 -1.286 RESID 158 (V): H 7.374 7.374 8.181 -0.807 RESID 159 (D): N 123.215 123.215 116.996 6.219 RESID 159 (D): C 177.696 177.696 176.646 1.050 RESID 159 (D): CA 56.619 56.619 55.977 0.642 RESID 159 (D): CB 39.918 39.918 40.293 -0.375 RESID 159 (D): H 8.309 8.309 7.900 0.409 RESID 160 (K): N 115.648 115.648 117.206 -1.558 RESID 160 (K): C 174.839 174.839 176.538 -1.699 RESID 160 (K): CA 55.101 55.101 57.148 -2.047 RESID 160 (K): CB 30.488 30.488 34.050 -3.562 RESID 160 (K): H 7.541 7.541 7.329 0.212 RESID 161 (E): N 113.911 113.911 117.177 -3.266 RESID 161 (E): C 175.781 175.781 176.291 -0.510 RESID 161 (E): CA 56.779 56.779 56.508 0.272 RESID 161 (E): CB 25.054 25.054 31.541 -6.487 RESID 161 (E): H 7.842 7.842 7.694 0.148 RESID 162 (M): N 118.882 118.882 115.767 3.115 RESID 162 (M): C 176.597 176.597 173.761 2.836 RESID 162 (M): CA 52.646 52.646 56.405 -3.759 RESID 162 (M): CB 30.488 30.488 34.393 -3.905 RESID 162 (M): H 8.420 8.420 7.938 0.482 RESID 163 (Q): N 119.366 119.366 115.155 4.211 RESID 163 (Q): C 177.397 177.397 174.552 2.845 RESID 163 (Q): CA 59.176 59.176 55.471 3.704 RESID 163 (Q): CB 26.093 26.093 27.997 -1.904 RESID 163 (Q): H 8.615 8.615 7.660 0.955 RESID 164 (V): N 116.957 116.957 121.902 -4.945 RESID 164 (V): C 175.459 175.459 175.775 -0.316 RESID 164 (V): CA 62.852 62.852 64.150 -1.298 RESID 164 (V): CB 30.089 30.089 31.558 -1.469 RESID 164 (V): H 7.938 7.938 8.315 -0.377 RESID 165 (L): N 117.124 117.124 118.732 -1.608 RESID 165 (L): C 177.714 177.714 178.447 -0.733 RESID 165 (L): CA 55.683 55.683 57.297 -1.613 RESID 165 (L): CB 39.678 39.678 41.525 -1.847 RESID 165 (L): H 7.741 7.741 7.749 -0.008 RESID 166 (V): N 119.434 119.434 120.292 -0.858 RESID 166 (V): C 176.817 176.817 177.451 -0.634 RESID 166 (V): CA 66.848 66.848 66.429 0.419 RESID 166 (V): CB 29.370 29.370 31.373 -2.003 RESID 166 (V): H 7.342 7.342 8.271 -0.929 RESID 167 (S): N 110.775 110.775 114.558 -3.783 RESID 167 (S): C 176.737 176.737 176.364 0.373 RESID 167 (S): CA 60.215 60.215 61.651 -1.436 RESID 167 (S): CB 61.654 61.654 62.930 -1.276 RESID 167 (S): H 8.099 8.099 7.921 0.178 RESID 168 (R): N 122.916 122.916 120.909 2.007 RESID 168 (R): C 175.439 175.439 178.310 -2.871 RESID 168 (R): CA 60.615 60.615 57.672 2.943 RESID 168 (R): CB 28.011 28.011 29.268 -1.257 RESID 168 (R): H 6.596 6.596 7.439 -0.843 RESID 169 (I): N 118.335 118.335 121.204 -2.869 RESID 169 (I): C 177.779 177.779 177.937 -0.158 RESID 169 (I): CA 64.131 64.131 65.980 -1.849 RESID 169 (I): CB 36.961 36.961 37.888 -0.927 RESID 169 (I): H 7.928 7.928 8.699 -0.771 RESID 170 (A): N 119.271 119.271 120.972 -1.701 RESID 170 (A): C 179.195 179.195 179.389 -0.194 RESID 170 (A): CA 53.902 53.902 55.160 -1.258 RESID 170 (A): CB 16.824 16.824 17.993 -1.169 RESID 170 (A): H 7.672 7.672 8.112 -0.440 RESID 171 (A): N 120.393 120.393 121.505 -1.112 RESID 171 (A): C 180.833 180.833 179.502 1.331 RESID 171 (A): CA 54.142 54.142 54.616 -0.474 RESID 171 (A): CB 16.504 16.504 18.163 -1.659 RESID 171 (A): H 7.258 7.258 7.540 -0.282 RESID 172 (W): N 121.501 121.501 119.319 2.182 RESID 172 (W): C 179.350 179.350 179.279 0.071 RESID 172 (W): CA 57.019 57.019 58.877 -1.859 RESID 172 (W): CB 27.292 27.292 28.160 -0.868 RESID 172 (W): H 8.936 8.936 8.219 0.717 RESID 173 (M): N 117.211 117.211 119.518 -2.307 RESID 173 (M): C 176.158 176.158 178.368 -2.210 RESID 173 (M): CA 60.238 60.238 59.060 1.178 RESID 173 (M): CB 28.833 28.833 32.267 -3.434 RESID 173 (M): H 8.885 8.885 8.686 0.199 RESID 174 (A): N 120.901 120.901 120.184 0.717 RESID 174 (A): C 178.875 178.875 179.264 -0.389 RESID 174 (A): CA 54.861 54.861 55.703 -0.842 RESID 174 (A): CB 16.687 16.687 17.948 -1.261 RESID 174 (A): H 8.206 8.206 8.297 -0.091 RESID 175 (T): N 116.591 116.591 114.769 1.822 RESID 175 (T): C 174.782 174.782 176.538 -1.756 RESID 175 (T): CA 66.209 66.209 66.041 0.168 RESID 175 (T): CB 68.046 68.046 68.986 -0.940 RESID 175 (T): H 8.530 8.530 7.477 1.053 RESID 176 (Y): N 123.375 123.375 124.403 -1.028 RESID 176 (Y): C 179.255 179.255 177.465 1.790 RESID 176 (Y): CA 62.373 62.373 60.855 1.518 RESID 176 (Y): CB 37.863 37.863 38.818 -0.955 RESID 176 (Y): H 8.822 8.822 8.285 0.537 RESID 177 (L): N 119.511 119.511 119.431 0.080 RESID 177 (L): C 177.979 177.979 178.939 -0.960 RESID 177 (L): CA 58.457 58.457 58.348 0.109 RESID 177 (L): CB 41.276 41.276 41.253 0.023 RESID 177 (L): H 8.759 8.759 8.866 -0.107 RESID 178 (N): N 117.233 117.233 116.381 0.852 RESID 178 (N): C 176.021 176.021 177.854 -1.833 RESID 178 (N): CA 55.843 55.843 55.426 0.417 RESID 178 (N): CB 38.103 38.103 38.477 -0.374 RESID 178 (N): H 8.333 8.333 7.751 0.582 RESID 179 (D): N 115.264 115.264 119.600 -4.336 RESID 179 (D): C 177.557 177.557 177.053 0.504 RESID 179 (D): CA 55.900 55.900 57.092 -1.192 RESID 179 (D): CB 39.279 39.279 41.479 -2.200 RESID 179 (D): H 8.451 8.451 8.403 0.048 RESID 180 (H): N 111.728 111.728 112.943 -1.215 RESID 180 (H): C 175.479 175.479 175.011 0.468 RESID 180 (H): CA 55.421 55.421 55.915 -0.494 RESID 180 (H): CB 29.609 29.609 31.709 -2.100 RESID 180 (H): H 8.073 8.073 7.613 0.460 RESID 181 (L): N 116.833 116.833 121.420 -4.587 RESID 181 (L): C 176.160 176.160 177.516 -1.356 RESID 181 (L): CA 55.021 55.021 56.080 -1.059 RESID 181 (L): CB 41.756 41.756 41.198 0.558 RESID 181 (L): H 7.183 7.183 7.732 -0.549 RESID 182 (E): N 121.364 121.364 121.739 -0.375 RESID 182 (E): CA 61.014 61.014 61.673 -0.659 RESID 182 (E): CB 25.956 25.956 28.152 -2.196 RESID 182 (E): H 8.596 8.596 8.168 0.428 RESID 184 (W): N 117.804 117.804 120.320 -2.516 RESID 184 (W): C 179.217 179.217 178.485 0.732 RESID 184 (W): CA 65.672 65.672 60.513 5.159 RESID 184 (W): CB 29.073 29.073 29.691 -0.618 RESID 184 (W): H 7.070 7.070 7.297 -0.227 RESID 185 (I): N 121.825 121.825 118.581 3.244 RESID 185 (I): C 178.655 178.655 177.981 0.674 RESID 185 (I): CA 65.272 65.272 65.692 -0.420 RESID 185 (I): CB 35.945 35.945 37.472 -1.527 RESID 185 (I): H 8.396 8.396 8.282 0.114 RESID 186 (Q): N 116.489 116.489 117.252 -0.763 RESID 186 (Q): C 179.035 179.035 178.157 0.878 RESID 186 (Q): CA 57.818 57.818 58.729 -0.911 RESID 186 (Q): CB 26.813 26.813 28.427 -1.614 RESID 186 (Q): H 8.374 8.374 7.602 0.772 RESID 187 (E): N 118.764 118.764 118.867 -0.103 RESID 187 (E): C 176.458 176.458 178.633 -2.175 RESID 187 (E): CA 57.019 57.019 57.752 -0.733 RESID 187 (E): CB 28.411 28.411 29.730 -1.319 RESID 187 (E): H 7.515 7.515 7.825 -0.310 RESID 188 (N): N 116.561 116.561 116.922 -0.361 RESID 188 (N): C 173.620 173.620 176.455 -2.835 RESID 188 (N): CA 52.863 52.863 55.544 -2.681 RESID 188 (N): CB 36.721 36.721 39.059 -2.337 RESID 188 (N): H 7.092 7.092 8.653 -1.561 RESID 189 (G): N 104.897 104.897 102.282 2.615 RESID 189 (G): C 175.658 175.658 173.795 1.863 RESID 189 (G): CA 44.792 44.792 44.986 -0.194 RESID 189 (G): H 7.339 7.339 7.636 -0.297 RESID 190 (G): N 108.292 108.292 108.865 -0.573 RESID 190 (G): C 173.021 173.021 175.144 -2.123 RESID 190 (G): CA 43.354 43.354 44.520 -1.166 RESID 190 (G): H 8.462 8.462 8.254 0.208 RESID 191 (W): N 118.031 118.031 121.359 -3.328 RESID 191 (W): C 178.136 178.136 177.939 0.197 RESID 191 (W): CA 59.416 59.416 62.014 -2.598 RESID 191 (W): CB 28.650 28.650 29.331 -0.681 RESID 191 (W): H 8.673 8.673 8.702 -0.029 RESID 192 (D): N 117.298 117.298 117.960 -0.662 RESID 192 (D): C 179.058 179.058 178.640 0.418 RESID 192 (D): CA 56.859 56.859 57.907 -1.048 RESID 192 (D): CB 39.279 39.279 40.598 -1.319 RESID 192 (D): H 8.846 8.846 8.809 0.037 RESID 193 (T): N 116.061 116.061 117.617 -1.556 RESID 193 (T): C 174.979 174.979 175.908 -0.929 RESID 193 (T): CA 65.649 65.649 65.872 -0.223 RESID 193 (T): CB 67.327 67.327 68.823 -1.496 RESID 193 (T): H 7.431 7.431 7.613 -0.182 RESID 194 (F): N 121.789 121.789 122.607 -0.818 RESID 194 (F): C 176.418 176.418 176.725 -0.307 RESID 194 (F): CA 61.014 61.014 60.966 0.048 RESID 194 (F): CB 36.881 36.881 39.209 -2.328 RESID 194 (F): H 6.527 6.527 8.522 -1.995 RESID 195 (V): N 116.988 116.988 116.954 0.034 RESID 195 (V): C 178.078 178.078 178.002 0.076 RESID 195 (V): CA 65.752 65.752 65.895 -0.143 RESID 195 (V): CB 30.488 30.488 30.687 -0.199 RESID 195 (V): H 7.747 7.747 7.794 -0.047 RESID 196 (E): N 120.171 120.171 120.844 -0.673 RESID 196 (E): C 177.976 177.976 179.553 -1.577 RESID 196 (E): CA 58.320 58.320 59.365 -1.045 RESID 196 (E): CB 28.673 28.673 29.188 -0.515 RESID 196 (E): H 7.497 7.497 7.537 -0.040 RESID 197 (L): N 117.210 117.210 118.788 -1.578 RESID 197 (L): C 178.376 178.376 179.768 -1.392 RESID 197 (L): CA 55.900 55.900 56.736 -0.836 RESID 197 (L): CB 42.395 42.395 40.636 1.759 RESID 197 (L): H 7.626 7.626 7.639 -0.013 RESID 198 (Y): N 115.681 115.681 120.914 -5.233 RESID 198 (Y): C 176.577 176.577 176.367 0.210 RESID 198 (Y): CA 58.377 58.377 60.296 -1.919 RESID 198 (Y): CB 37.521 37.521 38.461 -0.940 RESID 198 (Y): H 8.081 8.081 7.769 0.312 RESID 199 (G): N 108.201 108.201 105.412 2.789 RESID 199 (G): C 173.640 173.640 173.533 0.107 RESID 199 (G): CA 44.553 44.553 44.492 0.061 RESID 199 (G): H 8.032 8.032 7.917 0.115 RESID 200 (N): N 118.385 118.385 120.077 -1.692 RESID 200 (N): C 175.081 175.081 175.671 -0.590 RESID 200 (N): CA 52.784 52.784 55.748 -2.964 RESID 200 (N): CB 37.441 37.441 39.635 -2.194 RESID 200 (N): H 8.300 8.300 7.557 0.743 RESID 201 (N): N 118.772 118.772 115.682 3.090 RESID 201 (N): C 175.239 175.239 173.673 1.566 RESID 201 (N): CA 55.660 55.660 54.160 1.500 RESID 201 (N): CB 37.441 37.441 40.106 -2.666 RESID 201 (N): H 8.351 8.351 8.574 -0.223 RESID 202 (A): N 123.312 123.312 121.570 1.742 RESID 202 (A): C 178.056 178.056 176.559 1.497 RESID 202 (A): CA 52.384 52.384 52.489 -0.105 RESID 202 (A): CB 17.543 17.543 18.562 -1.019 RESID 202 (A): H 8.096 8.096 7.913 0.183 RESID 203 (A): N 121.596 121.596 119.237 2.359 RESID 203 (A): C 178.056 178.056 176.836 1.220 RESID 203 (A): CA 52.224 52.224 52.998 -0.774 RESID 203 (A): CB 17.303 17.303 17.644 -0.341 RESID 203 (A): H 8.048 8.048 8.414 -0.366 RESID 204 (A): N 122.138 122.138 120.421 1.717 RESID 204 (A): C 178.516 178.516 177.374 1.142 RESID 204 (A): CA 52.384 52.384 52.037 0.347 RESID 204 (A): CB 17.303 17.303 19.619 -2.316 RESID 204 (A): H 7.948 7.948 7.845 0.103 RESID 205 (E): N 118.578 118.578 118.060 0.518 RESID 205 (E): C 177.137 177.137 175.691 1.446 RESID 205 (E): CA 56.699 56.699 56.953 -0.254 RESID 205 (E): CB 28.411 28.411 28.057 0.354 RESID 205 (E): H 8.204 8.204 8.438 -0.234 RESID 206 (S): N 115.312 115.312 116.294 -0.982 RESID 206 (S): C 174.719 174.719 174.764 -0.045 RESID 206 (S): CA 58.377 58.377 59.275 -0.898 RESID 206 (S): CB 62.373 62.373 64.124 -1.751 RESID 206 (S): H 8.045 8.045 8.407 -0.362 RESID 207 (R): N 121.799 121.799 119.274 2.525 RESID 207 (R): C 175.978 175.978 174.908 1.070 RESID 207 (R): CA 55.740 55.740 57.416 -1.676 RESID 207 (R): CB 28.571 28.571 29.033 -0.462 RESID 207 (R): H 7.999 7.999 8.602 -0.603 RESID 208 (K): N 121.165 121.165 116.180 4.985 RESID 208 (K): C 177.157 177.157 175.971 1.186 RESID 208 (K): CA 56.220 56.220 56.631 -0.411 RESID 208 (K): CB 31.128 31.128 31.282 -0.154 RESID 208 (K): H 8.164 8.164 8.211 -0.047 RESID 209 (G): N 109.505 109.505 107.688 1.817 RESID 209 (G): C 173.900 173.900 174.384 -0.484 RESID 209 (G): CA 44.553 44.553 45.596 -1.043 RESID 209 (G): H 8.342 8.342 8.321 0.021 RESID 210 (Q): N 119.207 119.207 121.388 -2.181 RESID 210 (Q): C 176.877 176.877 177.063 -0.186 RESID 210 (Q): CA 55.101 55.101 56.569 -1.468 RESID 210 (Q): CB 28.011 28.011 28.655 -0.645 RESID 210 (Q): H 8.060 8.060 8.557 -0.497 RESID 211 (E): N 121.150 121.150 120.180 0.970 RESID 211 (E): C 175.741 175.741 176.461 -0.720 RESID 211 (E): CA 56.300 56.300 57.398 -1.098 RESID 211 (E): CB 28.913 28.913 29.555 -0.642 RESID 211 (E): H 8.517 8.517 8.477 0.040 N HA C CA CB H RESID 4 (M): -3.865 ----- 0.613 0.523 -3.374 -0.375 RESID 5 (S): 2.486 ----- 0.135 -0.761 -0.023 0.134 RESID 6 (Q): 3.187 ----- 0.797 -1.507 0.812 0.621 RESID 7 (S): 6.131 ----- 0.262 -2.555 -1.144 0.251 RESID 8 (N): -6.634 ----- 0.450 -3.281 -1.979 -0.952 RESID 9 (R): 0.711 ----- -1.188 -0.840 1.738 0.134 RESID 10 (E): -2.608 ----- 1.268 -2.851 -1.946 -0.142 RESID 11 (L): -2.336 ----- -0.162 -0.715 -1.937 -0.228 RESID 12 (V): -0.219 ----- -0.795 0.613 -1.367 -0.235 RESID 13 (V): 1.080 ----- 1.040 0.455 -1.909 0.837 RESID 14 (D): -1.429 ----- -1.087 0.087 1.756 0.232 RESID 15 (F): -0.238 ----- 0.201 1.211 -0.515 0.806 RESID 16 (L): -4.855 ----- -3.317 -1.103 -1.738 1.025 RESID 17 (S): -0.537 ----- 0.389 -0.493 -2.447 -0.368 RESID 18 (Y): 2.852 ----- 1.046 -1.638 -2.142 -0.083 RESID 19 (K): -0.201 ----- 0.704 -3.044 -3.456 0.467 RESID 20 (L): 2.735 ----- 0.915 0.209 -1.909 0.999 RESID 21 (S): 1.262 ----- 1.742 0.088 -1.166 -0.025 RESID 22 (Q): 4.618 ----- -0.037 -0.647 -1.857 0.098 RESID 23 (K): 2.317 ----- -2.466 -3.822 -2.564 -0.864 RESID 24 (G): -4.427 ----- -0.681 -2.850 ----- -0.525 RESID 25 (Y): 2.528 ----- 1.409 0.578 -2.849 -0.041 RESID 26 (S): -1.609 ----- -0.648 -1.635 0.247 0.265 RESID 27 (W): -1.271 ----- -3.976 -2.046 -0.550 0.175 RESID 28 (S): -0.127 ----- -4.017 5.064 -0.586 -0.255 RESID 29 (Q): -1.232 ----- 0.270 -3.324 -0.682 -0.782 RESID 30 (F): -2.141 ----- 1.710 -0.729 -1.976 -1.157 RESID 31 (S): -3.105 ----- -0.720 -0.410 1.319 -0.474 RESID 32 (D): -2.636 ----- -0.716 -1.965 -2.200 -0.148 RESID 33 (V): 3.620 ----- 0.246 -1.071 -1.548 0.112 RESID 34 (E): 1.798 ----- 0.827 -1.741 -0.254 -0.423 RESID 35 (E): 5.112 ----- 0.073 0.139 -1.090 -0.253 RESID 36 (N): -0.064 ----- -0.693 -1.341 -1.161 -0.184 RESID 37 (R): 0.678 ----- 0.639 -0.529 -2.835 -0.149 RESID 38 (T): -0.075 ----- 0.289 -0.615 -1.653 -0.347 RESID 39 (E): 2.871 ----- 0.171 -1.228 -0.924 0.250 RESID 40 (A): 2.196 ----- ----- -1.438 -2.252 0.086 RESID 42 (E): 0.516 ----- 1.584 -0.441 -1.254 -0.211 RESID 43 (G): -2.299 ----- -0.212 -0.887 ----- 0.044 RESID 44 (T): -1.548 ----- 0.052 -1.842 -0.240 -0.033 RESID 45 (E): 2.149 ----- 0.111 -0.111 -1.061 -0.117 RESID 46 (S): 0.630 ----- 0.746 -1.013 -1.103 -0.186 RESID 47 (E): 0.369 ----- 1.050 1.263 -1.101 0.010 RESID 48 (M): 0.371 ----- -0.024 -3.118 -4.084 0.492 RESID 49 (E): 2.856 ----- 0.687 -1.280 0.135 0.044 RESID 50 (T): 2.746 ----- ----- 0.867 -1.736 0.398 RESID 52 (S): 2.825 ----- 0.834 -0.579 -0.173 0.396 RESID 53 (A): 0.975 ----- 0.269 -0.948 -1.867 0.114 RESID 54 (I): -1.483 ----- -2.133 -0.421 -0.317 -0.127 RESID 55 (N): 3.198 ----- 1.049 -0.765 -1.986 0.235 RESID 56 (G): -2.359 ----- -0.289 -0.720 ----- -0.434 RESID 57 (N): -0.283 ----- ----- 6.187 -2.984 -0.390 RESID 59 (S): -1.881 ----- -0.880 -1.633 -1.475 -0.271 RESID 60 (W): 5.260 ----- 2.713 -1.151 -2.559 0.111 RESID 61 (H): 5.982 ----- 4.532 0.698 0.103 1.109 RESID 62 (L): 2.814 ----- 1.527 -0.976 0.362 -0.359 RESID 63 (A): -0.617 ----- 3.099 -0.153 -3.251 0.193 RESID 64 (D): 0.927 ----- 0.408 -1.806 0.727 -0.630 RESID 65 (S): 2.091 ----- ----- 0.174 -2.631 0.123 RESID 67 (A): 4.604 ----- -1.294 -2.689 -0.007 -0.223 RESID 68 (V): 1.258 ----- ----- -2.196 -2.435 -0.294 RESID 69 (N): 5.204 ----- 0.310 -0.733 -2.817 -0.239 RESID 70 (G): 1.730 ----- 3.712 -0.120 ----- 0.184 RESID 71 (A): 0.583 ----- -0.530 -1.024 -0.995 0.109 RESID 72 (T): -0.287 ----- 1.595 -0.710 -1.528 -0.234 RESID 73 (G): 0.125 ----- 2.594 -1.110 ----- -0.255 RESID 74 (H): -6.022 ----- 0.723 0.188 -2.513 -0.858 RESID 75 (S): 0.219 ----- -0.611 0.613 -0.510 0.448 RESID 76 (S): -0.297 ----- 0.375 -0.261 -0.974 0.316 RESID 77 (S): -1.528 ----- -0.922 -1.673 -1.964 0.537 RESID 78 (L): 1.284 ----- 1.866 -2.311 -1.364 0.576 RESID 79 (D): 2.820 ----- 1.062 0.260 -1.144 -0.149 RESID 80 (A): -0.809 ----- -1.349 0.522 -3.703 -0.019 RESID 81 (R): 1.539 ----- 1.368 4.231 -0.952 -0.261 RESID 82 (E): -0.055 ----- 0.407 -1.553 0.848 -0.459 RESID 83 (V): 2.789 ----- 0.156 -1.524 -4.513 0.564 RESID 84 (I): 3.563 ----- ----- -0.389 -2.304 0.558 RESID 86 (M): 4.141 ----- 0.596 -0.903 -3.921 0.517 RESID 87 (A): -3.962 ----- 0.570 -2.780 -1.525 -0.296 RESID 88 (A): -0.422 ----- 0.114 2.927 -2.148 0.183 RESID 89 (V): 1.161 ----- 0.740 -3.359 -0.257 -0.363 RESID 90 (K): 3.793 ----- -2.451 -1.367 -3.937 0.892 RESID 91 (Q): -3.506 ----- -0.560 -1.922 -1.190 -0.653 RESID 92 (A): -2.570 ----- -0.002 -0.441 -1.022 0.188 RESID 93 (L): 2.791 ----- 0.299 0.686 -0.638 0.832 RESID 94 (R): -0.929 ----- -0.594 -0.170 -1.814 0.023 RESID 95 (E): -4.153 ----- 1.096 -1.152 -1.525 -0.246 RESID 96 (A): 2.428 ----- 1.044 -0.790 -1.145 0.568 RESID 97 (G): 1.567 ----- 1.655 -0.803 ----- 0.904 RESID 98 (D): -0.461 ----- 1.256 -0.521 -2.599 -0.056 RESID 99 (E): 0.217 ----- 0.635 -5.707 -1.149 0.387 RESID 100 (F): 2.738 ----- 0.476 -3.831 1.457 0.625 RESID 101 (E): -4.071 ----- -1.768 -1.948 -0.559 -0.023 RESID 102 (L): -1.609 ----- ----- -0.426 -0.560 -0.690 RESID 103 (R): -3.072 ----- -1.439 0.006 0.123 -0.159 RESID 104 (Y): -1.890 ----- -2.119 0.470 -2.131 -1.011 RESID 105 (R): -0.795 ----- 0.633 -1.225 -2.110 -0.888 RESID 106 (R): 1.023 ----- 0.308 0.106 -3.199 0.886 RESID 107 (A): 1.491 ----- -0.156 1.687 -0.051 -0.134 RESID 108 (F): 5.936 ----- -1.373 0.957 -0.491 0.419 RESID 109 (S): -3.206 ----- 0.094 -3.139 -1.012 0.310 RESID 110 (D): -1.954 ----- -0.571 -1.229 -2.998 -0.377 RESID 111 (L): -0.060 ----- 0.619 -0.658 -1.264 -0.333 RESID 112 (T): -5.395 ----- 1.104 -2.376 -1.229 -0.021 RESID 113 (S): 0.533 ----- -0.892 -0.747 -0.753 -0.117 RESID 114 (Q): -2.448 ----- -1.666 -2.023 -1.099 -0.795 RESID 115 (L): 0.066 ----- -1.340 -1.898 -0.537 -0.686 RESID 116 (H): 4.044 ----- -0.727 -0.331 -1.212 -0.092 RESID 117 (I): 7.081 ----- 0.412 -1.097 2.616 0.274 RESID 118 (T): 1.268 ----- ----- -3.410 -5.257 0.647 RESID 120 (G): -2.318 ----- 5.557 -1.275 ----- 0.060 RESID 121 (T): 0.399 ----- 2.923 -1.548 -4.927 -0.395 RESID 122 (A): -2.136 ----- -0.562 -0.089 -0.208 0.444 RESID 123 (Y): 4.605 ----- -1.433 -0.689 -0.790 0.088 RESID 124 (Q): -4.531 ----- -0.397 -0.388 -0.836 0.811 RESID 125 (S): -0.363 ----- 3.243 0.769 -1.606 -0.593 RESID 126 (F): -9.646 ----- -2.021 1.328 -0.924 -1.590 RESID 127 (E): 0.310 ----- -1.981 -2.131 -0.267 0.214 RESID 128 (Q): -3.646 ----- -0.320 -0.783 -1.966 -0.057 RESID 129 (V): -1.957 ----- -0.437 -2.063 -1.306 -0.916 RESID 130 (V): 0.347 ----- 0.334 -0.352 -0.461 -0.305 RESID 131 (N): -1.199 ----- 1.543 -2.074 -2.113 0.220 RESID 132 (E): -1.070 ----- 0.597 -0.548 -2.117 -0.462 RESID 133 (L): 1.200 ----- 0.566 0.074 -2.289 0.211 RESID 134 (F): -3.989 ----- -1.237 0.479 -1.985 -1.521 RESID 135 (R): 2.147 ----- 1.266 0.152 -1.844 -0.440 RESID 136 (D): 1.277 ----- -0.328 0.233 -1.816 0.992 RESID 137 (G): -0.155 ----- -0.491 -2.640 ----- -0.278 RESID 138 (V): 2.334 ----- 0.532 0.766 -0.381 0.900 RESID 139 (N): -7.890 ----- -1.007 -1.971 -1.303 -2.156 RESID 140 (W): -7.852 ----- -0.147 -0.523 0.300 -0.464 RESID 141 (G): -0.228 ----- 1.239 0.225 ----- -0.116 RESID 142 (R): -1.493 ----- -1.043 0.053 -0.248 0.151 RESID 143 (I): 0.561 ----- 0.486 0.729 -1.763 -0.897 RESID 144 (V): 2.406 ----- -0.149 1.107 -1.110 0.811 RESID 145 (A): -0.940 ----- -1.454 -0.373 -1.461 0.253 RESID 146 (F): -1.325 ----- 3.056 -0.390 -1.038 -0.361 RESID 147 (F): 3.905 ----- -0.023 -0.920 1.583 0.418 RESID 148 (S): 0.743 ----- 0.830 2.555 -0.957 0.788 RESID 149 (F): 0.973 ----- 0.451 -0.501 -1.816 1.121 RESID 150 (G): 2.544 ----- 2.623 2.315 ----- 0.317 RESID 151 (G): 0.208 ----- -0.434 1.460 ----- 1.485 RESID 152 (A): -0.946 ----- -0.893 0.258 -0.914 0.831 RESID 153 (L): 1.338 ----- 2.094 -0.426 -0.517 0.442 RESID 154 (C): 1.273 ----- 0.831 -2.000 -1.807 0.218 RESID 155 (V): -0.738 ----- -1.974 0.091 -0.949 0.545 RESID 156 (E): -0.485 ----- -0.709 2.546 -2.383 0.285 RESID 157 (S): -2.983 ----- -1.540 0.502 -2.067 -0.328 RESID 158 (V): -0.521 ----- -3.546 -1.398 -1.286 -0.807 RESID 159 (D): 6.219 ----- 1.050 0.642 -0.375 0.409 RESID 160 (K): -1.558 ----- -1.699 -2.047 -3.562 0.212 RESID 161 (E): -3.266 ----- -0.510 0.272 -6.487 0.148 RESID 162 (M): 3.115 ----- 2.836 -3.759 -3.905 0.482 RESID 163 (Q): 4.211 ----- 2.845 3.704 -1.904 0.955 RESID 164 (V): -4.945 ----- -0.316 -1.298 -1.469 -0.377 RESID 165 (L): -1.608 ----- -0.733 -1.613 -1.847 -0.008 RESID 166 (V): -0.858 ----- -0.634 0.419 -2.003 -0.929 RESID 167 (S): -3.783 ----- 0.373 -1.436 -1.276 0.178 RESID 168 (R): 2.007 ----- -2.871 2.943 -1.257 -0.843 RESID 169 (I): -2.869 ----- -0.158 -1.849 -0.927 -0.771 RESID 170 (A): -1.701 ----- -0.194 -1.258 -1.169 -0.440 RESID 171 (A): -1.112 ----- 1.331 -0.474 -1.659 -0.282 RESID 172 (W): 2.182 ----- 0.071 -1.859 -0.868 0.717 RESID 173 (M): -2.307 ----- -2.210 1.178 -3.434 0.199 RESID 174 (A): 0.717 ----- -0.389 -0.842 -1.261 -0.091 RESID 175 (T): 1.822 ----- -1.756 0.168 -0.940 1.053 RESID 176 (Y): -1.028 ----- 1.790 1.518 -0.955 0.537 RESID 177 (L): 0.080 ----- -0.960 0.109 0.023 -0.107 RESID 178 (N): 0.852 ----- -1.833 0.417 -0.374 0.582 RESID 179 (D): -4.336 ----- 0.504 -1.192 -2.200 0.048 RESID 180 (H): -1.215 ----- 0.468 -0.494 -2.100 0.460 RESID 181 (L): -4.587 ----- -1.356 -1.059 0.558 -0.549 RESID 182 (E): -0.375 ----- ----- -0.659 -2.196 0.428 RESID 184 (W): -2.516 ----- 0.732 5.159 -0.618 -0.227 RESID 185 (I): 3.244 ----- 0.674 -0.420 -1.527 0.114 RESID 186 (Q): -0.763 ----- 0.878 -0.911 -1.614 0.772 RESID 187 (E): -0.103 ----- -2.175 -0.733 -1.319 -0.310 RESID 188 (N): -0.361 ----- -2.835 -2.681 -2.337 -1.561 RESID 189 (G): 2.615 ----- 1.863 -0.194 ----- -0.297 RESID 190 (G): -0.573 ----- -2.123 -1.166 ----- 0.208 RESID 191 (W): -3.328 ----- 0.197 -2.598 -0.681 -0.029 RESID 192 (D): -0.662 ----- 0.418 -1.048 -1.319 0.037 RESID 193 (T): -1.556 ----- -0.929 -0.223 -1.496 -0.182 RESID 194 (F): -0.818 ----- -0.307 0.048 -2.328 -1.995 RESID 195 (V): 0.034 ----- 0.076 -0.143 -0.199 -0.047 RESID 196 (E): -0.673 ----- -1.577 -1.045 -0.515 -0.040 RESID 197 (L): -1.578 ----- -1.392 -0.836 1.759 -0.013 RESID 198 (Y): -5.233 ----- 0.210 -1.919 -0.940 0.312 RESID 199 (G): 2.789 ----- 0.107 0.061 ----- 0.115 RESID 200 (N): -1.692 ----- -0.590 -2.964 -2.194 0.743 RESID 201 (N): 3.090 ----- 1.566 1.500 -2.666 -0.223 RESID 202 (A): 1.742 ----- 1.497 -0.105 -1.019 0.183 RESID 203 (A): 2.359 ----- 1.220 -0.774 -0.341 -0.366 RESID 204 (A): 1.717 ----- 1.142 0.347 -2.316 0.103 RESID 205 (E): 0.518 ----- 1.446 -0.254 0.354 -0.234 RESID 206 (S): -0.982 ----- -0.045 -0.898 -1.751 -0.362 RESID 207 (R): 2.525 ----- 1.070 -1.676 -0.462 -0.603 RESID 208 (K): 4.985 ----- 1.186 -0.411 -0.154 -0.047 RESID 209 (G): 1.817 ----- -0.484 -1.043 ----- 0.021 RESID 210 (Q): -2.181 ----- -0.186 -1.468 -0.645 -0.497 RESID 211 (E): 0.970 ----- -0.720 -1.098 -0.642 0.040 DATA CS_STAT_INFO N RMS: 2.801 ppm Count: 202 Average Difference: -0.018 +/- 2.807 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: 1.444 ppm Count: 192 Average Difference: -0.093 +/- 1.445 ppm DATA CS_STAT_INFO CA RMS: 1.686 ppm Count: 202 Average Difference: 0.616 +/- 1.573 ppm DATA CS_STAT_INFO CB RMS: 1.946 ppm Count: 187 Average Difference: 1.312 +/- 1.440 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 202 Average Difference: 0.016 +/- 0.564 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (H): N 117.497 117.497 119.204 -1.707 RESID 2 (H): CA 56.562 56.562 56.250 0.312 RESID 2 (H): CB 38.023 38.023 29.902 8.121 RESID 2 (H): H 7.419 7.419 7.997 -0.578 RESID 4 (M): N 119.344 119.344 120.673 -1.329 RESID 4 (M): C 176.438 176.438 175.200 1.238 RESID 4 (M): CA 55.341 55.341 56.441 -1.100 RESID 4 (M): CB 29.313 29.313 33.738 -4.425 RESID 4 (M): H 8.115 8.115 8.188 -0.073 RESID 5 (S): N 116.171 116.171 114.267 1.904 RESID 5 (S): C 174.320 174.320 174.349 -0.029 RESID 5 (S): CA 57.898 57.898 58.240 -0.342 RESID 5 (S): CB 62.533 62.533 64.029 -1.496 RESID 5 (S): H 8.224 8.224 8.260 -0.036 RESID 6 (Q): N 122.369 122.369 121.027 1.342 RESID 6 (Q): C 176.418 176.418 175.850 0.568 RESID 6 (Q): CA 55.900 55.900 55.357 0.543 RESID 6 (Q): CB 28.810 28.810 28.772 0.038 RESID 6 (Q): H 8.337 8.337 8.189 0.148 RESID 7 (S): N 116.584 116.584 116.086 0.498 RESID 7 (S): C 175.859 175.859 175.611 0.248 RESID 7 (S): CA 56.260 56.260 60.692 -4.432 RESID 7 (S): CB 61.916 61.916 63.521 -1.605 RESID 7 (S): H 8.221 8.221 8.754 -0.533 RESID 8 (N): N 119.373 119.373 120.087 -0.714 RESID 8 (N): C 177.259 177.259 177.117 0.142 RESID 8 (N): CA 53.207 53.207 56.361 -3.154 RESID 8 (N): CB 36.664 36.664 37.475 -0.811 RESID 8 (N): H 8.375 8.375 8.849 -0.474 RESID 9 (R): N 119.039 119.039 120.159 -1.120 RESID 9 (R): C 176.977 176.977 177.094 -0.117 RESID 9 (R): CA 58.006 58.006 58.245 -0.239 RESID 9 (R): CB 31.310 31.310 29.831 1.479 RESID 9 (R): H 7.815 7.815 8.478 -0.663 RESID 10 (E): N 117.158 117.158 120.155 -2.997 RESID 10 (E): C 179.475 179.475 178.107 1.368 RESID 10 (E): CA 55.497 55.497 58.872 -3.375 RESID 10 (E): CB 28.993 28.993 30.546 -1.553 RESID 10 (E): H 7.949 7.949 7.673 0.276 RESID 11 (L): N 119.880 119.880 119.689 0.191 RESID 11 (L): C 178.096 178.096 178.739 -0.643 RESID 11 (L): CA 57.201 57.201 58.350 -1.149 RESID 11 (L): CB 39.918 39.918 41.326 -1.408 RESID 11 (L): H 7.807 7.807 8.506 -0.699 RESID 12 (V): N 117.702 117.702 119.336 -1.634 RESID 12 (V): C 176.377 176.377 177.421 -1.044 RESID 12 (V): CA 67.088 67.088 66.851 0.237 RESID 12 (V): CB 30.968 30.968 32.413 -1.445 RESID 12 (V): H 7.690 7.690 7.685 0.005 RESID 13 (V): N 116.258 116.258 115.523 0.735 RESID 13 (V): C 178.416 178.416 177.320 1.096 RESID 13 (V): CA 65.912 65.912 66.067 -0.155 RESID 13 (V): CB 28.593 28.593 30.894 -2.301 RESID 13 (V): H 8.225 8.225 7.599 0.626 RESID 14 (D): N 120.362 120.362 121.974 -1.612 RESID 14 (D): C 177.040 177.040 178.257 -1.217 RESID 14 (D): CA 57.978 57.978 57.729 0.249 RESID 14 (D): CB 42.258 42.258 41.147 1.111 RESID 14 (D): H 7.967 7.967 8.267 -0.300 RESID 15 (F): N 119.747 119.747 120.908 -1.161 RESID 15 (F): C 177.876 177.876 177.374 0.502 RESID 15 (F): CA 62.475 62.475 59.927 2.548 RESID 15 (F): CB 38.582 38.582 38.953 -0.371 RESID 15 (F): H 8.308 8.308 8.306 0.002 RESID 16 (L): N 116.203 116.203 121.099 -4.896 RESID 16 (L): C 175.618 175.618 178.910 -3.292 RESID 16 (L): CA 57.578 57.578 58.948 -1.370 RESID 16 (L): CB 40.340 40.340 42.099 -1.759 RESID 16 (L): H 8.718 8.718 8.109 0.609 RESID 17 (S): N 113.607 113.607 114.571 -0.964 RESID 17 (S): C 176.980 176.980 176.705 0.275 RESID 17 (S): CA 62.150 62.150 61.747 0.403 RESID 17 (S): CB 60.854 60.854 62.871 -2.017 RESID 17 (S): H 8.338 8.338 8.111 0.227 RESID 18 (Y): N 124.591 124.591 124.716 -0.125 RESID 18 (Y): C 177.996 177.996 176.934 1.062 RESID 18 (Y): CA 59.279 59.279 60.318 -1.039 RESID 18 (Y): CB 36.345 36.345 38.400 -2.055 RESID 18 (Y): H 8.228 8.228 8.381 -0.153 RESID 19 (K): N 119.761 119.761 119.706 0.055 RESID 19 (K): C 179.841 179.841 177.963 1.878 RESID 19 (K): CA 56.083 56.083 59.067 -2.984 RESID 19 (K): CB 28.650 28.650 32.127 -3.477 RESID 19 (K): H 8.230 8.230 7.965 0.265 RESID 20 (L): N 118.077 118.077 112.665 5.412 RESID 20 (L): C 179.654 179.654 179.012 0.642 RESID 20 (L): CA 57.978 57.978 57.347 0.631 RESID 20 (L): CB 39.438 39.438 41.730 -2.292 RESID 20 (L): H 8.534 8.534 7.336 1.198 RESID 21 (S): N 117.073 117.073 115.573 1.500 RESID 21 (S): C 178.204 178.204 176.901 1.303 RESID 21 (S): CA 60.375 60.375 61.383 -1.008 RESID 21 (S): CB 61.836 61.836 62.830 -0.994 RESID 21 (S): H 8.239 8.239 8.313 -0.074 RESID 22 (Q): N 122.767 122.767 119.283 3.484 RESID 22 (Q): C 176.997 176.997 176.520 0.477 RESID 22 (Q): CA 57.578 57.578 57.827 -0.249 RESID 22 (Q): CB 27.132 27.132 29.101 -1.969 RESID 22 (Q): H 7.632 7.632 7.757 -0.125 RESID 23 (K): N 116.016 116.016 113.695 2.321 RESID 23 (K): C 175.419 175.419 174.952 0.467 RESID 23 (K): CA 52.943 52.943 56.192 -3.249 RESID 23 (K): CB 31.048 31.048 32.429 -1.381 RESID 23 (K): H 7.167 7.167 7.827 -0.660 RESID 24 (G): N 105.329 105.329 107.471 -2.142 RESID 24 (G): C 173.680 173.680 173.464 0.216 RESID 24 (G): CA 44.313 44.313 45.875 -1.562 RESID 24 (G): H 7.504 7.504 8.170 -0.666 RESID 25 (Y): N 119.528 119.528 121.180 -1.652 RESID 25 (Y): C 174.779 174.779 174.895 -0.116 RESID 25 (Y): CA 57.761 57.761 57.921 -0.160 RESID 25 (Y): CB 39.301 39.301 42.435 -3.134 RESID 25 (Y): H 7.817 7.817 7.640 0.177 RESID 26 (S): N 115.815 115.815 120.982 -5.167 RESID 26 (S): C 173.860 173.860 175.695 -1.835 RESID 26 (S): CA 56.083 56.083 56.540 -0.457 RESID 26 (S): CB 63.275 63.275 63.142 0.134 RESID 26 (S): H 8.475 8.475 8.885 -0.410 RESID 27 (W): N 126.476 126.476 122.648 3.828 RESID 27 (W): C 174.141 174.141 176.144 -2.003 RESID 27 (W): CA 58.400 58.400 59.987 -1.587 RESID 27 (W): CB 29.210 29.210 28.484 0.726 RESID 27 (W): H 8.720 8.720 7.827 0.893 RESID 28 (S): N 114.011 114.011 113.345 0.666 RESID 28 (S): C 172.859 172.859 175.764 -2.905 RESID 28 (S): CA 66.186 66.186 59.197 6.989 RESID 28 (S): CB 61.996 61.996 61.990 0.006 RESID 28 (S): H 8.034 8.034 7.161 0.873 RESID 29 (Q): N 120.138 120.138 121.003 -0.865 RESID 29 (Q): C 177.250 177.250 177.611 -0.361 RESID 29 (Q): CA 55.170 55.170 57.962 -2.792 RESID 29 (Q): CB 28.339 28.339 28.677 -0.338 RESID 29 (Q): H 7.323 7.323 7.766 -0.443 RESID 30 (F): N 113.775 113.775 118.145 -4.370 RESID 30 (F): C 176.814 176.814 174.951 1.863 RESID 30 (F): CA 56.163 56.163 59.416 -3.253 RESID 30 (F): CB 37.840 37.840 39.943 -2.103 RESID 30 (F): H 6.778 6.778 7.578 -0.800 RESID 31 (S): N 113.941 113.941 114.192 -0.251 RESID 31 (S): C 173.487 173.487 173.989 -0.502 RESID 31 (S): CA 57.841 57.841 58.584 -0.743 RESID 31 (S): CB 63.275 63.275 63.329 -0.054 RESID 31 (S): H 7.530 7.530 7.768 -0.238 RESID 32 (D): N 122.131 122.131 123.844 -1.713 RESID 32 (D): C 175.938 175.938 176.522 -0.584 RESID 32 (D): CA 53.446 53.446 55.357 -1.911 RESID 32 (D): CB 39.701 39.701 41.697 -1.996 RESID 32 (D): H 8.223 8.223 8.848 -0.625 RESID 33 (V): N 118.703 118.703 115.401 3.302 RESID 33 (V): C 176.001 176.001 174.770 1.231 RESID 33 (V): CA 61.574 61.574 62.674 -1.100 RESID 33 (V): CB 31.310 31.310 32.679 -1.369 RESID 33 (V): H 7.813 7.813 7.980 -0.167 RESID 34 (E): N 123.764 123.764 120.286 3.478 RESID 34 (E): C 176.340 176.340 176.128 0.212 RESID 34 (E): CA 55.523 55.523 57.360 -1.837 RESID 34 (E): CB 28.993 28.993 28.363 0.630 RESID 34 (E): H 8.295 8.295 8.734 -0.439 RESID 35 (E): N 121.359 121.359 118.261 3.098 RESID 35 (E): C 175.838 175.838 175.146 0.692 RESID 35 (E): CA 56.163 56.163 56.851 -0.688 RESID 35 (E): CB 28.913 28.913 31.012 -2.099 RESID 35 (E): H 8.017 8.017 8.376 -0.359 RESID 36 (N): N 119.106 119.106 118.010 1.096 RESID 36 (N): C 174.719 174.719 173.723 0.996 RESID 36 (N): CA 52.704 52.704 53.996 -1.292 RESID 36 (N): CB 37.680 37.680 37.805 -0.125 RESID 36 (N): H 8.355 8.355 8.505 -0.150 RESID 37 (R): N 121.744 121.744 115.798 5.946 RESID 37 (R): C 176.158 176.158 174.710 1.448 RESID 37 (R): CA 55.261 55.261 56.070 -0.809 RESID 37 (R): CB 29.290 29.290 32.589 -3.299 RESID 37 (R): H 8.202 8.202 7.751 0.451 RESID 38 (T): N 115.798 115.798 114.350 1.448 RESID 38 (T): C 174.120 174.120 173.705 0.415 RESID 38 (T): CA 61.254 61.254 62.108 -0.854 RESID 38 (T): CB 68.686 68.686 70.248 -1.562 RESID 38 (T): H 8.165 8.165 8.369 -0.204 RESID 39 (E): N 123.018 123.018 119.832 3.186 RESID 39 (E): C 175.359 175.359 174.194 1.165 RESID 39 (E): CA 55.341 55.341 55.972 -0.631 RESID 39 (E): CB 29.050 29.050 31.949 -2.899 RESID 39 (E): H 8.286 8.286 7.925 0.361 RESID 40 (A): N 126.206 126.206 126.653 -0.447 RESID 40 (A): CA 49.587 49.587 50.038 -0.451 RESID 40 (A): CB 16.824 16.824 19.786 -2.962 RESID 40 (A): H 8.266 8.266 8.246 0.020 RESID 42 (E): N 121.227 121.227 120.063 1.164 RESID 42 (E): C 176.857 176.857 176.713 0.144 RESID 42 (E): CA 56.322 56.322 56.869 -0.547 RESID 42 (E): CB 29.233 29.233 30.095 -0.862 RESID 42 (E): H 8.449 8.449 8.395 0.054 RESID 43 (G): N 110.018 110.018 109.080 0.938 RESID 43 (G): C 174.180 174.180 174.483 -0.303 RESID 43 (G): CA 44.496 44.496 45.423 -0.927 RESID 43 (G): H 8.404 8.404 8.149 0.255 RESID 44 (T): N 113.043 113.043 115.884 -2.841 RESID 44 (T): C 174.599 174.599 173.920 0.679 RESID 44 (T): CA 61.174 61.174 62.035 -0.861 RESID 44 (T): CB 68.766 68.766 68.429 0.337 RESID 44 (T): H 7.960 7.960 8.286 -0.326 RESID 45 (E): N 122.967 122.967 120.986 1.981 RESID 45 (E): C 177.119 177.119 174.971 2.148 RESID 45 (E): CA 56.915 56.915 56.945 -0.030 RESID 45 (E): CB 28.571 28.571 31.411 -2.840 RESID 45 (E): H 8.520 8.520 7.714 0.806 RESID 46 (S): N 115.037 115.037 120.631 -5.594 RESID 46 (S): C 176.105 176.105 174.427 1.678 RESID 46 (S): CA 58.240 58.240 59.416 -1.177 RESID 46 (S): CB 62.236 62.236 63.911 -1.675 RESID 46 (S): H 8.044 8.044 8.505 -0.461 RESID 47 (E): N 122.848 122.848 120.720 2.128 RESID 47 (E): C 177.319 177.319 176.455 0.864 RESID 47 (E): CA 56.882 56.882 56.919 -0.036 RESID 47 (E): CB 27.155 27.155 30.148 -2.993 RESID 47 (E): H 8.455 8.455 8.375 0.080 RESID 48 (M): N 119.852 119.852 117.733 2.119 RESID 48 (M): C 176.280 176.280 174.792 1.488 RESID 48 (M): CA 55.204 55.204 56.213 -1.009 RESID 48 (M): CB 28.993 28.993 31.734 -2.741 RESID 48 (M): H 8.112 8.112 8.190 -0.078 RESID 49 (E): N 121.577 121.577 118.843 2.734 RESID 49 (E): C 175.978 175.978 174.934 1.044 RESID 49 (E): CA 55.843 55.843 56.487 -0.644 RESID 49 (E): CB 28.970 28.970 31.257 -2.287 RESID 49 (E): H 8.313 8.313 7.907 0.406 RESID 50 (T): N 117.663 117.663 118.125 -0.462 RESID 50 (T): CA 58.959 58.959 60.017 -1.058 RESID 50 (T): CB 68.606 68.606 68.887 -0.281 RESID 50 (T): H 8.150 8.150 8.119 0.031 RESID 52 (S): N 115.578 115.578 118.823 -3.245 RESID 52 (S): C 174.200 174.200 173.410 0.790 RESID 52 (S): CA 57.818 57.818 58.820 -1.002 RESID 52 (S): CB 62.613 62.613 64.215 -1.602 RESID 52 (S): H 8.273 8.273 8.646 -0.373 RESID 53 (A): N 125.481 125.481 123.863 1.618 RESID 53 (A): C 177.676 177.676 176.843 0.833 RESID 53 (A): CA 51.665 51.665 52.668 -1.003 RESID 53 (A): CB 17.783 17.783 18.913 -1.130 RESID 53 (A): H 8.198 8.198 8.288 -0.090 RESID 54 (I): N 118.586 118.586 118.737 -0.151 RESID 54 (I): C 174.277 174.277 175.139 -0.862 RESID 54 (I): CA 61.494 61.494 62.399 -0.905 RESID 54 (I): CB 37.304 37.304 38.512 -1.208 RESID 54 (I): H 7.934 7.934 8.397 -0.463 RESID 55 (N): N 121.388 121.388 116.484 4.904 RESID 55 (N): C 175.159 175.159 174.678 0.481 RESID 55 (N): CA 52.646 52.646 52.707 -0.061 RESID 55 (N): CB 37.783 37.783 40.196 -2.413 RESID 55 (N): H 8.340 8.340 7.685 0.655 RESID 56 (G): N 108.575 108.575 109.117 -0.542 RESID 56 (G): C 173.083 173.083 174.146 -1.063 RESID 56 (G): CA 44.393 44.393 44.612 -0.219 RESID 56 (G): H 8.135 8.135 8.362 -0.227 RESID 57 (N): N 118.964 118.964 119.621 -0.657 RESID 57 (N): CA 58.115 58.115 51.802 6.313 RESID 57 (N): CB 37.828 37.828 39.127 -1.299 RESID 57 (N): H 8.023 8.023 8.594 -0.571 RESID 59 (S): N 114.720 114.720 112.876 1.844 RESID 59 (S): C 174.182 174.182 174.286 -0.104 RESID 59 (S): CA 58.217 58.217 58.264 -0.047 RESID 59 (S): CB 62.133 62.133 63.729 -1.596 RESID 59 (S): H 8.196 8.196 8.321 -0.125 RESID 60 (W): N 121.715 121.715 121.689 0.026 RESID 60 (W): C 177.557 177.557 176.498 1.059 RESID 60 (W): CA 56.482 56.482 57.809 -1.327 RESID 60 (W): CB 28.274 28.274 29.297 -1.023 RESID 60 (W): H 7.739 7.739 7.825 -0.086 RESID 61 (H): N 126.423 126.423 119.004 7.419 RESID 61 (H): C 177.557 177.557 174.305 3.252 RESID 61 (H): CA 56.379 56.379 57.058 -0.679 RESID 61 (H): CB 30.032 30.032 28.791 1.241 RESID 61 (H): H 7.861 7.861 8.652 -0.791 RESID 62 (L): N 122.945 122.945 116.746 6.199 RESID 62 (L): C 176.717 176.717 176.275 0.442 RESID 62 (L): CA 53.982 53.982 53.921 0.061 RESID 62 (L): CB 40.477 40.477 41.163 -0.686 RESID 62 (L): H 7.807 7.807 7.927 -0.120 RESID 63 (A): N 123.850 123.850 122.345 1.505 RESID 63 (A): C 179.954 179.954 176.272 3.682 RESID 63 (A): CA 51.448 51.448 52.970 -1.522 RESID 63 (A): CB 17.383 17.383 18.365 -0.982 RESID 63 (A): H 8.086 8.086 7.492 0.594 RESID 64 (D): N 118.641 118.641 118.025 0.616 RESID 64 (D): C 175.601 175.601 176.025 -0.424 RESID 64 (D): CA 53.366 53.366 54.090 -0.724 RESID 64 (D): CB 39.941 39.941 41.325 -1.384 RESID 64 (D): H 8.100 8.100 8.309 -0.209 RESID 65 (S): N 116.272 116.272 114.456 1.816 RESID 65 (S): CA 55.443 55.443 55.558 -0.115 RESID 65 (S): CB 62.396 62.396 65.287 -2.891 RESID 65 (S): H 7.990 7.990 7.684 0.306 RESID 67 (A): N 123.345 123.345 122.432 0.913 RESID 67 (A): C 175.914 175.914 177.393 -1.479 RESID 67 (A): CA 51.528 51.528 52.353 -0.825 RESID 67 (A): CB 17.566 17.566 17.452 0.114 RESID 67 (A): H 8.169 8.169 7.834 0.335 RESID 68 (V): N 118.753 118.753 119.892 -1.139 RESID 68 (V): CA 61.037 61.037 64.007 -2.970 RESID 68 (V): CB 31.310 31.310 32.281 -0.971 RESID 68 (V): H 7.909 7.909 8.610 -0.701 RESID 69 (N): N 121.462 121.462 115.420 6.042 RESID 69 (N): C 175.399 175.399 173.823 1.576 RESID 69 (N): CA 52.726 52.726 52.982 -0.256 RESID 69 (N): CB 37.783 37.783 40.189 -2.406 RESID 69 (N): H 8.369 8.369 7.961 0.408 RESID 70 (G): N 109.223 109.223 107.694 1.529 RESID 70 (G): C 177.057 177.057 172.676 4.381 RESID 70 (G): CA 44.553 44.553 44.698 -0.145 RESID 70 (G): H 8.248 8.248 7.968 0.280 RESID 71 (A): N 123.297 123.297 125.409 -2.112 RESID 71 (A): C 175.459 175.459 177.368 -1.909 RESID 71 (A): CA 51.767 51.767 52.206 -0.439 RESID 71 (A): CB 17.543 17.543 21.293 -3.750 RESID 71 (A): H 8.065 8.065 9.229 -1.164 RESID 72 (T): N 112.143 112.143 113.003 -0.860 RESID 72 (T): C 174.999 174.999 173.846 1.153 RESID 72 (T): CA 61.094 61.094 61.511 -0.417 RESID 72 (T): CB 68.766 68.766 70.908 -2.142 RESID 72 (T): H 8.024 8.024 9.122 -1.098 RESID 73 (G): N 110.366 110.366 109.415 0.951 RESID 73 (G): C 177.297 177.297 174.249 3.048 RESID 73 (G): CA 44.473 44.473 44.986 -0.513 RESID 73 (G): H 8.227 8.227 8.583 -0.356 RESID 74 (H): N 117.513 117.513 118.731 -1.218 RESID 74 (H): C 177.414 177.414 176.986 0.428 RESID 74 (H): CA 58.006 58.006 57.099 0.907 RESID 74 (H): CB 27.155 27.155 30.193 -3.038 RESID 74 (H): H 7.853 7.853 8.372 -0.519 RESID 75 (S): N 116.418 116.418 114.690 1.728 RESID 75 (S): C 175.832 175.832 176.710 -0.878 RESID 75 (S): CA 60.514 60.514 59.556 0.958 RESID 75 (S): CB 62.156 62.156 62.371 -0.215 RESID 75 (S): H 8.169 8.169 7.888 0.281 RESID 76 (S): N 117.428 117.428 115.988 1.440 RESID 76 (S): C 176.360 176.360 175.301 1.059 RESID 76 (S): CA 60.398 60.398 60.376 0.022 RESID 76 (S): CB 61.676 61.676 63.210 -1.534 RESID 76 (S): H 8.253 8.253 7.790 0.463 RESID 77 (S): N 116.656 116.656 115.291 1.365 RESID 77 (S): C 174.420 174.420 173.784 0.636 RESID 77 (S): CA 58.160 58.160 57.651 0.509 RESID 77 (S): CB 62.156 62.156 63.364 -1.208 RESID 77 (S): H 8.240 8.240 7.805 0.435 RESID 78 (L): N 123.323 123.323 122.832 0.491 RESID 78 (L): C 176.960 176.960 175.631 1.329 RESID 78 (L): CA 54.484 54.484 55.122 -0.638 RESID 78 (L): CB 40.877 40.877 42.832 -1.955 RESID 78 (L): H 8.125 8.125 7.388 0.737 RESID 79 (D): N 120.229 120.229 123.140 -2.911 RESID 79 (D): C 175.698 175.698 175.562 0.136 RESID 79 (D): CA 53.685 53.685 53.543 0.142 RESID 79 (D): CB 40.260 40.260 43.092 -2.832 RESID 79 (D): H 8.080 8.080 8.318 -0.238 RESID 80 (A): N 124.162 124.162 125.449 -1.287 RESID 80 (A): C 174.240 174.240 177.444 -3.204 RESID 80 (A): CA 51.745 51.745 52.658 -0.914 RESID 80 (A): CB 17.783 17.783 20.087 -2.304 RESID 80 (A): H 8.021 8.021 8.321 -0.300 RESID 81 (R): N 119.064 119.064 120.562 -1.498 RESID 81 (R): C 175.961 175.961 175.451 0.510 RESID 81 (R): CA 60.398 60.398 56.372 4.026 RESID 81 (R): CB 31.390 31.390 31.072 0.318 RESID 81 (R): H 7.988 7.988 8.430 -0.442 RESID 82 (E): N 121.381 121.381 122.907 -1.526 RESID 82 (E): C 175.858 175.858 176.181 -0.323 RESID 82 (E): CA 55.843 55.843 57.073 -1.230 RESID 82 (E): CB 28.993 28.993 28.756 0.237 RESID 82 (E): H 8.269 8.269 8.324 -0.055 RESID 83 (V): N 122.576 122.576 119.362 3.214 RESID 83 (V): C 176.340 176.340 175.602 0.738 RESID 83 (V): CA 61.197 61.197 60.261 0.936 RESID 83 (V): CB 29.392 29.392 34.247 -4.855 RESID 83 (V): H 8.664 8.664 7.993 0.671 RESID 84 (I): N 125.510 125.510 124.373 1.137 RESID 84 (I): CA 57.738 57.738 57.687 0.051 RESID 84 (I): CB 37.121 37.121 39.960 -2.839 RESID 84 (I): H 8.282 8.282 8.135 0.147 RESID 86 (M): N 121.740 121.740 117.984 3.756 RESID 86 (M): C 174.882 174.882 174.585 0.297 RESID 86 (M): CA 55.580 55.580 55.677 -0.097 RESID 86 (M): CB 28.890 28.890 36.552 -7.662 RESID 86 (M): H 8.264 8.264 7.967 0.297 RESID 87 (A): N 124.732 124.732 124.154 0.578 RESID 87 (A): C 175.941 175.941 175.202 0.739 RESID 87 (A): CA 49.850 49.850 52.906 -3.056 RESID 87 (A): CB 17.566 17.566 19.323 -1.758 RESID 87 (A): H 8.079 8.079 8.645 -0.566 RESID 88 (A): N 121.664 121.664 121.705 -0.041 RESID 88 (A): C 177.523 177.523 175.871 1.652 RESID 88 (A): CA 56.151 56.151 52.297 3.854 RESID 88 (A): CB 17.463 17.463 20.444 -2.981 RESID 88 (A): H 7.951 7.951 7.722 0.229 RESID 89 (V): N 119.415 119.415 122.171 -2.756 RESID 89 (V): C 176.857 176.857 175.098 1.759 RESID 89 (V): CA 61.836 61.836 64.247 -2.411 RESID 89 (V): CB 31.071 31.071 30.985 0.086 RESID 89 (V): H 8.161 8.161 8.348 -0.187 RESID 90 (K): N 121.221 121.221 119.304 1.917 RESID 90 (K): C 175.559 175.559 177.639 -2.080 RESID 90 (K): CA 56.083 56.083 58.049 -1.966 RESID 90 (K): CB 28.913 28.913 32.560 -3.647 RESID 90 (K): H 8.529 8.529 7.783 0.746 RESID 91 (Q): N 115.879 115.879 117.903 -2.024 RESID 91 (Q): C 176.950 176.950 177.756 -0.806 RESID 91 (Q): CA 57.921 57.921 58.422 -0.501 RESID 91 (Q): CB 27.235 27.235 28.611 -1.376 RESID 91 (Q): H 7.973 7.973 8.332 -0.359 RESID 92 (A): N 119.538 119.538 123.870 -4.332 RESID 92 (A): C 179.537 179.537 179.927 -0.390 RESID 92 (A): CA 54.245 54.245 55.028 -0.783 RESID 92 (A): CB 16.767 16.767 18.163 -1.396 RESID 92 (A): H 7.661 7.661 7.656 0.005 RESID 93 (L): N 120.236 120.236 118.672 1.564 RESID 93 (L): C 179.075 179.075 178.235 0.840 RESID 93 (L): CA 57.787 57.787 58.120 -0.333 RESID 93 (L): CB 40.557 40.557 41.316 -0.759 RESID 93 (L): H 8.544 8.544 8.384 0.160 RESID 94 (R): N 118.361 118.361 119.204 -0.843 RESID 94 (R): C 178.396 178.396 178.545 -0.149 RESID 94 (R): CA 59.736 59.736 59.537 0.199 RESID 94 (R): CB 28.091 28.091 29.783 -1.692 RESID 94 (R): H 8.057 8.057 7.417 0.640 RESID 95 (E): N 115.851 115.851 119.315 -3.464 RESID 95 (E): C 179.794 179.794 178.910 0.884 RESID 95 (E): CA 58.217 58.217 59.192 -0.975 RESID 95 (E): CB 28.091 28.091 29.599 -1.508 RESID 95 (E): H 7.737 7.737 8.460 -0.723 RESID 96 (A): N 122.958 122.958 121.789 1.169 RESID 96 (A): C 181.313 181.313 180.018 1.295 RESID 96 (A): CA 54.302 54.302 55.084 -0.782 RESID 96 (A): CB 17.703 17.703 18.428 -0.725 RESID 96 (A): H 8.824 8.824 8.520 0.304 RESID 97 (G): N 108.363 108.363 106.944 1.419 RESID 97 (G): C 178.177 178.177 175.928 2.249 RESID 97 (G): CA 45.991 45.991 47.144 -1.153 RESID 97 (G): H 9.088 9.088 8.530 0.558 RESID 98 (D): N 122.197 122.197 122.548 -0.351 RESID 98 (D): C 178.715 178.715 178.262 0.453 RESID 98 (D): CA 57.019 57.019 57.528 -0.509 RESID 98 (D): CB 38.479 38.479 41.191 -2.712 RESID 98 (D): H 8.102 8.102 7.926 0.176 RESID 99 (E): N 120.103 120.103 120.031 0.072 RESID 99 (E): C 179.513 179.513 179.010 0.503 RESID 99 (E): CA 53.752 53.752 59.111 -5.359 RESID 99 (E): CB 28.491 28.491 29.415 -0.924 RESID 99 (E): H 8.115 8.115 7.597 0.518 RESID 100 (F): N 120.218 120.218 118.414 1.804 RESID 100 (F): C 178.618 178.618 179.040 -0.422 RESID 100 (F): CA 57.460 57.460 61.362 -3.902 RESID 100 (F): CB 40.336 40.336 38.783 1.553 RESID 100 (F): H 8.535 8.535 8.153 0.382 RESID 101 (E): N 117.531 117.531 121.483 -3.952 RESID 101 (E): C 177.339 177.339 179.037 -1.698 RESID 101 (E): CA 57.601 57.601 59.619 -2.018 RESID 101 (E): CB 28.593 28.593 29.598 -1.005 RESID 101 (E): H 8.032 8.032 8.272 -0.240 RESID 102 (L): N 116.641 116.641 120.937 -4.296 RESID 102 (L): CA 56.588 56.588 57.505 -0.917 RESID 102 (L): CB 40.773 40.773 42.331 -1.558 RESID 102 (L): H 7.369 7.369 8.106 -0.737 RESID 103 (R): N 115.854 115.854 118.978 -3.124 RESID 103 (R): C 177.605 177.605 178.172 -0.567 RESID 103 (R): CA 58.987 58.987 57.452 1.535 RESID 103 (R): CB 31.150 31.150 30.474 0.676 RESID 103 (R): H 7.472 7.472 8.671 -1.199 RESID 104 (Y): N 119.078 119.078 119.925 -0.847 RESID 104 (Y): C 174.962 174.962 176.823 -1.861 RESID 104 (Y): CA 60.841 60.841 59.441 1.400 RESID 104 (Y): CB 36.628 36.628 37.753 -1.125 RESID 104 (Y): H 7.904 7.904 7.716 0.188 RESID 105 (R): N 119.378 119.378 119.675 -0.297 RESID 105 (R): C 178.395 178.395 177.886 0.509 RESID 105 (R): CA 57.921 57.921 58.602 -0.681 RESID 105 (R): CB 27.794 27.794 29.744 -1.950 RESID 105 (R): H 7.195 7.195 7.763 -0.568 RESID 106 (R): N 118.875 118.875 118.596 0.279 RESID 106 (R): C 177.257 177.257 176.900 0.357 RESID 106 (R): CA 56.915 56.915 57.332 -0.417 RESID 106 (R): CB 27.554 27.554 30.722 -3.168 RESID 106 (R): H 8.452 8.452 7.564 0.888 RESID 107 (A): N 121.864 121.864 118.964 2.900 RESID 107 (A): C 175.701 175.701 176.822 -1.121 RESID 107 (A): CA 54.644 54.644 53.399 1.245 RESID 107 (A): CB 17.063 17.063 17.208 -0.145 RESID 107 (A): H 7.839 7.839 7.818 0.021 RESID 108 (F): N 121.984 121.984 115.379 6.605 RESID 108 (F): C 174.982 174.982 175.166 -0.184 RESID 108 (F): CA 57.042 57.042 57.031 0.012 RESID 108 (F): CB 39.838 39.838 39.869 -0.031 RESID 108 (F): H 8.392 8.392 8.391 0.001 RESID 109 (S): N 114.585 114.585 117.421 -2.836 RESID 109 (S): C 175.421 175.421 175.101 0.320 RESID 109 (S): CA 55.044 55.044 57.893 -2.849 RESID 109 (S): CB 63.241 63.241 64.350 -1.109 RESID 109 (S): H 7.810 7.810 7.753 0.057 RESID 110 (D): N 119.725 119.725 121.567 -1.842 RESID 110 (D): C 178.196 178.196 178.192 0.004 RESID 110 (D): CA 55.980 55.980 56.469 -0.489 RESID 110 (D): CB 37.840 37.840 40.425 -2.585 RESID 110 (D): H 8.380 8.380 8.790 -0.410 RESID 111 (L): N 120.827 120.827 120.661 0.166 RESID 111 (L): C 178.804 178.804 178.436 0.368 RESID 111 (L): CA 57.099 57.099 57.326 -0.227 RESID 111 (L): CB 40.797 40.797 42.052 -1.255 RESID 111 (L): H 7.783 7.783 8.007 -0.224 RESID 112 (T): N 109.101 109.101 110.379 -1.278 RESID 112 (T): C 177.157 177.157 176.813 0.344 RESID 112 (T): CA 64.690 64.690 65.914 -1.224 RESID 112 (T): CB 67.407 67.407 68.223 -0.816 RESID 112 (T): H 8.331 8.331 7.937 0.394 RESID 113 (S): N 115.811 115.811 116.173 -0.362 RESID 113 (S): C 175.319 175.319 175.797 -0.478 RESID 113 (S): CA 59.736 59.736 60.257 -0.521 RESID 113 (S): CB 62.213 62.213 62.928 -0.715 RESID 113 (S): H 7.645 7.645 7.875 -0.230 RESID 114 (Q): N 118.421 118.421 118.539 -0.118 RESID 114 (Q): C 175.978 175.978 177.103 -1.125 RESID 114 (Q): CA 56.459 56.459 57.170 -0.711 RESID 114 (Q): CB 28.011 28.011 30.019 -2.008 RESID 114 (Q): H 7.614 7.614 7.608 0.006 RESID 115 (L): N 118.236 118.236 115.993 2.243 RESID 115 (L): C 176.198 176.198 176.898 -0.700 RESID 115 (L): CA 54.804 54.804 54.718 0.086 RESID 115 (L): CB 42.555 42.555 44.166 -1.611 RESID 115 (L): H 7.383 7.383 8.190 -0.807 RESID 116 (H): N 119.694 119.694 114.879 4.815 RESID 116 (H): C 174.122 174.122 174.510 -0.388 RESID 116 (H): CA 56.379 56.379 58.109 -1.730 RESID 116 (H): CB 28.251 28.251 29.561 -1.310 RESID 116 (H): H 8.158 8.158 7.708 0.450 RESID 117 (I): N 122.347 122.347 116.469 5.878 RESID 117 (I): C 176.377 176.377 175.516 0.861 RESID 117 (I): CA 60.717 60.717 62.583 -1.866 RESID 117 (I): CB 37.224 37.224 34.692 2.532 RESID 117 (I): H 8.658 8.658 8.455 0.203 RESID 118 (T): N 115.798 115.798 115.748 0.050 RESID 118 (T): CA 57.921 57.921 62.830 -4.909 RESID 118 (T): CB 63.434 63.434 69.450 -6.016 RESID 118 (T): H 8.227 8.227 8.272 -0.045 RESID 120 (G): N 109.574 109.574 114.687 -5.113 RESID 120 (G): C 180.495 180.495 175.350 5.145 RESID 120 (G): CA 44.393 44.393 45.358 -0.965 RESID 120 (G): H 8.429 8.429 8.352 0.077 RESID 121 (T): N 113.419 113.419 111.785 1.634 RESID 121 (T): C 178.096 178.096 174.956 3.140 RESID 121 (T): CA 62.041 62.041 63.974 -1.933 RESID 121 (T): CB 63.994 63.994 69.068 -5.074 RESID 121 (T): H 7.774 7.774 7.577 0.197 RESID 122 (A): N 121.876 121.876 124.085 -2.209 RESID 122 (A): C 177.397 177.397 179.011 -1.614 RESID 122 (A): CA 52.624 52.624 52.658 -0.034 RESID 122 (A): CB 18.525 18.525 19.308 -0.783 RESID 122 (A): H 7.944 7.944 7.331 0.613 RESID 123 (Y): N 120.931 120.931 116.639 4.292 RESID 123 (Y): C 176.060 176.060 177.309 -1.249 RESID 123 (Y): CA 60.055 60.055 60.715 -0.660 RESID 123 (Y): CB 36.482 36.482 37.125 -0.643 RESID 123 (Y): H 8.748 8.748 8.492 0.256 RESID 124 (Q): N 115.002 115.002 119.064 -4.062 RESID 124 (Q): C 178.098 178.098 178.734 -0.636 RESID 124 (Q): CA 58.640 58.640 59.143 -0.503 RESID 124 (Q): CB 26.516 26.516 27.548 -1.032 RESID 124 (Q): H 8.454 8.454 7.665 0.789 RESID 125 (S): N 114.135 114.135 114.065 0.070 RESID 125 (S): C 179.557 179.557 175.816 3.741 RESID 125 (S): CA 61.357 61.357 60.198 1.159 RESID 125 (S): CB 61.357 61.357 62.780 -1.423 RESID 125 (S): H 7.283 7.283 7.587 -0.304 RESID 126 (F): N 113.327 113.327 122.692 -9.365 RESID 126 (F): C 174.879 174.879 176.732 -1.853 RESID 126 (F): CA 61.117 61.117 60.524 0.593 RESID 126 (F): CB 37.703 37.703 38.529 -0.827 RESID 126 (F): H 6.606 6.606 7.199 -0.593 RESID 127 (E): N 119.398 119.398 117.992 1.406 RESID 127 (E): C 176.857 176.857 178.764 -1.907 RESID 127 (E): CA 58.058 58.058 59.347 -1.289 RESID 127 (E): CB 28.890 28.890 29.157 -0.267 RESID 127 (E): H 8.546 8.546 8.074 0.472 RESID 128 (Q): N 114.754 114.754 118.645 -3.891 RESID 128 (Q): C 178.356 178.356 178.155 0.201 RESID 128 (Q): CA 58.080 58.080 59.137 -1.057 RESID 128 (Q): CB 26.995 26.995 28.727 -1.732 RESID 128 (Q): H 7.525 7.525 7.454 0.071 RESID 129 (V): N 118.194 118.194 119.952 -1.758 RESID 129 (V): C 177.756 177.756 177.867 -0.111 RESID 129 (V): CA 65.090 65.090 66.064 -0.974 RESID 129 (V): CB 30.249 30.249 30.724 -0.475 RESID 129 (V): H 7.036 7.036 7.828 -0.792 RESID 130 (V): N 119.459 119.459 118.839 0.620 RESID 130 (V): C 177.714 177.714 177.369 0.345 RESID 130 (V): CA 65.409 65.409 65.826 -0.417 RESID 130 (V): CB 29.472 29.472 30.250 -0.778 RESID 130 (V): H 7.831 7.831 8.232 -0.401 RESID 131 (N): N 117.212 117.212 118.386 -1.174 RESID 131 (N): C 178.775 178.775 177.517 1.258 RESID 131 (N): CA 54.644 54.644 56.537 -1.893 RESID 131 (N): CB 36.265 36.265 38.410 -2.145 RESID 131 (N): H 8.374 8.374 7.988 0.386 RESID 132 (E): N 118.393 118.393 118.938 -0.545 RESID 132 (E): C 179.097 179.097 177.364 1.733 RESID 132 (E): CA 57.978 57.978 58.276 -0.298 RESID 132 (E): CB 27.372 27.372 29.402 -2.030 RESID 132 (E): H 7.226 7.226 7.614 -0.388 RESID 133 (L): N 120.835 120.835 117.561 3.274 RESID 133 (L): C 178.016 178.016 176.414 1.602 RESID 133 (L): CA 56.802 56.802 56.015 0.787 RESID 133 (L): CB 39.781 39.781 42.209 -2.428 RESID 133 (L): H 7.467 7.467 6.937 0.530 RESID 134 (F): N 112.847 112.847 116.674 -3.827 RESID 134 (F): C 176.258 176.258 177.054 -0.796 RESID 134 (F): CA 56.539 56.539 56.511 0.028 RESID 134 (F): CB 37.863 37.863 40.708 -2.845 RESID 134 (F): H 6.926 6.926 8.453 -1.527 RESID 135 (R): N 123.664 123.664 122.241 1.423 RESID 135 (R): C 176.957 176.957 176.351 0.606 RESID 135 (R): CA 58.937 58.937 59.238 -0.301 RESID 135 (R): CB 28.011 28.011 30.037 -2.026 RESID 135 (R): H 7.144 7.144 7.783 -0.639 RESID 136 (D): N 116.448 116.448 114.307 2.141 RESID 136 (D): C 175.339 175.339 175.576 -0.237 RESID 136 (D): CA 53.343 53.343 52.983 0.360 RESID 136 (D): CB 39.598 39.598 41.497 -1.899 RESID 136 (D): H 8.607 8.607 7.898 0.709 RESID 137 (G): N 108.506 108.506 108.519 -0.013 RESID 137 (G): C 172.324 172.324 172.005 0.319 RESID 137 (G): CA 42.795 42.795 44.567 -1.772 RESID 137 (G): H 7.468 7.468 7.913 -0.445 RESID 138 (V): N 120.519 120.519 123.523 -3.004 RESID 138 (V): C 174.160 174.160 172.802 1.358 RESID 138 (V): CA 61.893 61.893 61.055 0.838 RESID 138 (V): CB 30.808 30.808 31.615 -0.807 RESID 138 (V): H 8.181 8.181 7.366 0.815 RESID 139 (N): N 115.573 115.573 127.008 -11.435 RESID 139 (N): C 174.959 174.959 175.408 -0.449 RESID 139 (N): CA 51.025 51.025 52.450 -1.425 RESID 139 (N): CB 38.639 38.639 39.817 -1.178 RESID 139 (N): H 6.261 6.261 8.435 -2.174 RESID 140 (W): N 118.231 118.231 126.150 -7.919 RESID 140 (W): C 177.976 177.976 177.388 0.588 RESID 140 (W): CA 60.135 60.135 58.858 1.277 RESID 140 (W): CB 29.609 29.609 28.348 1.261 RESID 140 (W): H 8.413 8.413 7.775 0.638 RESID 141 (G): N 106.238 106.238 106.831 -0.593 RESID 141 (G): C 177.297 177.297 175.457 1.840 RESID 141 (G): CA 46.471 46.471 46.260 0.211 RESID 141 (G): H 8.494 8.494 8.083 0.411 RESID 142 (R): N 121.156 121.156 122.118 -0.962 RESID 142 (R): C 177.457 177.457 178.730 -1.273 RESID 142 (R): CA 57.498 57.498 59.182 -1.684 RESID 142 (R): CB 29.609 29.609 30.212 -0.604 RESID 142 (R): H 8.104 8.104 7.526 0.578 RESID 143 (I): N 120.888 120.888 120.484 0.404 RESID 143 (I): C 177.756 177.756 177.660 0.096 RESID 143 (I): CA 65.889 65.889 66.025 -0.135 RESID 143 (I): CB 35.603 35.603 37.663 -2.061 RESID 143 (I): H 7.696 7.696 8.706 -1.010 RESID 144 (V): N 120.958 120.958 119.281 1.677 RESID 144 (V): C 177.557 177.557 178.060 -0.503 RESID 144 (V): CA 67.088 67.088 66.162 0.926 RESID 144 (V): CB 30.089 30.089 30.944 -0.855 RESID 144 (V): H 8.229 8.229 7.588 0.641 RESID 145 (A): N 121.229 121.229 122.464 -1.235 RESID 145 (A): C 177.999 177.999 179.775 -1.776 RESID 145 (A): CA 54.062 54.062 54.852 -0.790 RESID 145 (A): CB 16.983 16.983 18.458 -1.475 RESID 145 (A): H 7.579 7.579 7.430 0.149 RESID 146 (F): N 119.338 119.338 118.396 0.942 RESID 146 (F): C 179.432 179.432 177.154 2.278 RESID 146 (F): CA 61.169 61.169 59.834 1.335 RESID 146 (F): CB 37.863 37.863 38.478 -0.615 RESID 146 (F): H 7.985 7.985 8.534 -0.549 RESID 147 (F): N 119.900 119.900 120.820 -0.920 RESID 147 (F): C 177.399 177.399 176.630 0.769 RESID 147 (F): CA 59.119 59.119 62.048 -2.929 RESID 147 (F): CB 39.438 39.438 38.956 0.482 RESID 147 (F): H 7.824 7.824 8.426 -0.602 RESID 148 (S): N 114.725 114.725 113.998 0.727 RESID 148 (S): C 177.357 177.357 175.063 2.294 RESID 148 (S): CA 63.115 63.115 60.534 2.581 RESID 148 (S): CB 61.893 61.893 62.391 -0.498 RESID 148 (S): H 8.423 8.423 7.495 0.928 RESID 149 (F): N 124.361 124.361 118.463 5.898 RESID 149 (F): C 176.338 176.338 176.042 0.296 RESID 149 (F): CA 59.336 59.336 57.813 1.523 RESID 149 (F): CB 37.281 37.281 39.320 -2.039 RESID 149 (F): H 9.097 9.097 7.128 1.969 RESID 150 (G): N 105.935 105.935 104.128 1.807 RESID 150 (G): C 176.398 176.398 173.647 2.751 RESID 150 (G): CA 47.030 47.030 45.161 1.869 RESID 150 (G): H 7.937 7.937 8.145 -0.208 RESID 151 (G): N 107.449 107.449 106.877 0.572 RESID 151 (G): C 174.300 174.300 174.559 -0.259 RESID 151 (G): CA 46.950 46.950 45.640 1.310 RESID 151 (G): H 8.803 8.803 7.514 1.289 RESID 152 (A): N 124.384 124.384 125.345 -0.961 RESID 152 (A): C 177.636 177.636 178.601 -0.965 RESID 152 (A): CA 54.142 54.142 54.489 -0.347 RESID 152 (A): CB 17.063 17.063 18.376 -1.313 RESID 152 (A): H 8.232 8.232 7.360 0.872 RESID 153 (L): N 118.871 118.871 115.839 3.032 RESID 153 (L): C 179.937 179.937 178.163 1.774 RESID 153 (L): CA 56.588 56.588 57.311 -0.723 RESID 153 (L): CB 40.660 40.660 40.532 0.128 RESID 153 (L): H 8.159 8.159 7.717 0.442 RESID 154 (C): N 118.554 118.554 116.479 2.075 RESID 154 (C): C 177.332 177.332 176.887 0.445 RESID 154 (C): CA 60.296 60.296 62.137 -1.841 RESID 154 (C): CB 25.237 25.237 26.981 -1.744 RESID 154 (C): H 8.049 8.049 8.104 -0.055 RESID 155 (V): N 118.474 118.474 120.338 -1.864 RESID 155 (V): C 175.723 175.723 177.168 -1.445 RESID 155 (V): CA 66.129 66.129 65.880 0.249 RESID 155 (V): CB 30.728 30.728 31.150 -0.422 RESID 155 (V): H 8.016 8.016 7.516 0.500 RESID 156 (E): N 119.114 119.114 119.612 -0.498 RESID 156 (E): C 178.036 178.036 178.946 -0.910 RESID 156 (E): CA 61.278 61.278 58.943 2.335 RESID 156 (E): CB 27.452 27.452 30.240 -2.788 RESID 156 (E): H 8.025 8.025 7.614 0.411 RESID 157 (S): N 113.391 113.391 116.665 -3.274 RESID 157 (S): C 175.299 175.299 176.518 -1.219 RESID 157 (S): CA 62.373 62.373 61.164 1.209 RESID 157 (S): CB 60.854 60.854 63.065 -2.211 RESID 157 (S): H 7.629 7.629 8.467 -0.838 RESID 158 (V): N 120.493 120.493 120.682 -0.189 RESID 158 (V): C 173.977 173.977 176.276 -2.299 RESID 158 (V): CA 65.729 65.729 65.745 -0.016 RESID 158 (V): CB 29.609 29.609 31.972 -2.363 RESID 158 (V): H 7.374 7.374 7.670 -0.296 RESID 159 (D): N 123.215 123.215 116.895 6.320 RESID 159 (D): C 177.696 177.696 177.421 0.275 RESID 159 (D): CA 56.619 56.619 55.955 0.664 RESID 159 (D): CB 39.918 39.918 41.107 -1.189 RESID 159 (D): H 8.309 8.309 7.796 0.513 RESID 160 (K): N 115.648 115.648 118.063 -2.415 RESID 160 (K): C 174.839 174.839 177.046 -2.207 RESID 160 (K): CA 55.101 55.101 57.907 -2.806 RESID 160 (K): CB 30.488 30.488 33.822 -3.334 RESID 160 (K): H 7.541 7.541 7.610 -0.069 RESID 161 (E): N 113.911 113.911 116.454 -2.543 RESID 161 (E): C 175.781 175.781 176.452 -0.671 RESID 161 (E): CA 56.779 56.779 57.043 -0.264 RESID 161 (E): CB 25.054 25.054 32.322 -7.268 RESID 161 (E): H 7.842 7.842 7.853 -0.011 RESID 162 (M): N 118.882 118.882 115.265 3.617 RESID 162 (M): C 176.597 176.597 174.324 2.273 RESID 162 (M): CA 52.646 52.646 56.626 -3.980 RESID 162 (M): CB 30.488 30.488 33.894 -3.406 RESID 162 (M): H 8.420 8.420 8.090 0.330 RESID 163 (Q): N 119.366 119.366 117.871 1.495 RESID 163 (Q): C 177.397 177.397 175.405 1.992 RESID 163 (Q): CA 59.176 59.176 56.066 3.110 RESID 163 (Q): CB 26.093 26.093 29.185 -3.092 RESID 163 (Q): H 8.615 8.615 7.919 0.696 RESID 164 (V): N 116.957 116.957 120.586 -3.629 RESID 164 (V): C 175.459 175.459 176.171 -0.712 RESID 164 (V): CA 62.852 62.852 65.002 -2.150 RESID 164 (V): CB 30.089 30.089 31.681 -1.593 RESID 164 (V): H 7.938 7.938 8.412 -0.474 RESID 165 (L): N 117.124 117.124 118.014 -0.890 RESID 165 (L): C 177.714 177.714 178.389 -0.675 RESID 165 (L): CA 55.683 55.683 57.010 -1.327 RESID 165 (L): CB 39.678 39.678 42.070 -2.392 RESID 165 (L): H 7.741 7.741 8.013 -0.272 RESID 166 (V): N 119.434 119.434 119.826 -0.392 RESID 166 (V): C 176.817 176.817 177.744 -0.927 RESID 166 (V): CA 66.848 66.848 66.169 0.679 RESID 166 (V): CB 29.370 29.370 30.663 -1.293 RESID 166 (V): H 7.342 7.342 8.159 -0.817 RESID 167 (S): N 110.775 110.775 113.888 -3.113 RESID 167 (S): C 176.737 176.737 176.449 0.288 RESID 167 (S): CA 60.215 60.215 60.769 -0.554 RESID 167 (S): CB 61.654 61.654 62.606 -0.952 RESID 167 (S): H 8.099 8.099 7.521 0.578 RESID 168 (R): N 122.916 122.916 121.697 1.219 RESID 168 (R): C 175.439 175.439 177.451 -2.012 RESID 168 (R): CA 60.615 60.615 57.653 2.962 RESID 168 (R): CB 28.011 28.011 28.995 -0.985 RESID 168 (R): H 6.596 6.596 7.282 -0.686 RESID 169 (I): N 118.335 118.335 120.113 -1.778 RESID 169 (I): C 177.779 177.779 177.520 0.259 RESID 169 (I): CA 64.131 64.131 64.676 -0.545 RESID 169 (I): CB 36.961 36.961 37.577 -0.616 RESID 169 (I): H 7.928 7.928 8.216 -0.288 RESID 170 (A): N 119.271 119.271 121.754 -2.483 RESID 170 (A): C 179.195 179.195 178.949 0.246 RESID 170 (A): CA 53.902 53.902 55.246 -1.345 RESID 170 (A): CB 16.824 16.824 18.050 -1.226 RESID 170 (A): H 7.672 7.672 7.902 -0.230 RESID 171 (A): N 120.393 120.393 120.771 -0.378 RESID 171 (A): C 180.833 180.833 179.672 1.161 RESID 171 (A): CA 54.142 54.142 54.581 -0.439 RESID 171 (A): CB 16.504 16.504 18.392 -1.888 RESID 171 (A): H 7.258 7.258 7.367 -0.109 RESID 172 (W): N 121.501 121.501 119.376 2.125 RESID 172 (W): C 179.350 179.350 179.098 0.252 RESID 172 (W): CA 57.019 57.019 59.312 -2.293 RESID 172 (W): CB 27.292 27.292 29.042 -1.750 RESID 172 (W): H 8.936 8.936 7.824 1.112 RESID 173 (M): N 117.211 117.211 117.777 -0.566 RESID 173 (M): C 176.158 176.158 178.753 -2.595 RESID 173 (M): CA 60.238 60.238 58.139 2.099 RESID 173 (M): CB 28.833 28.833 32.028 -3.195 RESID 173 (M): H 8.885 8.885 8.904 -0.019 RESID 174 (A): N 120.901 120.901 122.306 -1.405 RESID 174 (A): C 178.875 178.875 179.516 -0.641 RESID 174 (A): CA 54.861 54.861 55.448 -0.587 RESID 174 (A): CB 16.687 16.687 18.027 -1.340 RESID 174 (A): H 8.206 8.206 8.327 -0.121 RESID 175 (T): N 116.591 116.591 114.408 2.183 RESID 175 (T): C 174.782 174.782 175.952 -1.170 RESID 175 (T): CA 66.209 66.209 66.111 0.098 RESID 175 (T): CB 68.046 68.046 68.934 -0.888 RESID 175 (T): H 8.530 8.530 7.769 0.761 RESID 176 (Y): N 123.375 123.375 122.550 0.825 RESID 176 (Y): C 179.255 179.255 177.223 2.032 RESID 176 (Y): CA 62.373 62.373 59.916 2.457 RESID 176 (Y): CB 37.863 37.863 38.691 -0.828 RESID 176 (Y): H 8.822 8.822 8.007 0.815 RESID 177 (L): N 119.511 119.511 117.256 2.255 RESID 177 (L): C 177.979 177.979 178.045 -0.066 RESID 177 (L): CA 58.457 58.457 57.939 0.518 RESID 177 (L): CB 41.276 41.276 41.215 0.061 RESID 177 (L): H 8.759 8.759 8.345 0.414 RESID 178 (N): N 117.233 117.233 114.849 2.384 RESID 178 (N): C 176.021 176.021 176.622 -0.601 RESID 178 (N): CA 55.843 55.843 54.821 1.022 RESID 178 (N): CB 38.103 38.103 39.095 -0.992 RESID 178 (N): H 8.333 8.333 7.612 0.721 RESID 179 (D): N 115.264 115.264 119.665 -4.401 RESID 179 (D): C 177.557 177.557 176.977 0.580 RESID 179 (D): CA 55.900 55.900 57.142 -1.242 RESID 179 (D): CB 39.279 39.279 41.425 -2.146 RESID 179 (D): H 8.451 8.451 8.225 0.226 RESID 180 (H): N 111.728 111.728 112.737 -1.009 RESID 180 (H): C 175.479 175.479 175.144 0.335 RESID 180 (H): CA 55.421 55.421 55.752 -0.331 RESID 180 (H): CB 29.609 29.609 32.306 -2.697 RESID 180 (H): H 8.073 8.073 7.739 0.334 RESID 181 (L): N 116.833 116.833 121.730 -4.897 RESID 181 (L): C 176.160 176.160 178.036 -1.876 RESID 181 (L): CA 55.021 55.021 56.532 -1.511 RESID 181 (L): CB 41.756 41.756 41.949 -0.193 RESID 181 (L): H 7.183 7.183 7.794 -0.611 RESID 182 (E): N 121.364 121.364 121.827 -0.463 RESID 182 (E): CA 61.014 61.014 61.444 -0.430 RESID 182 (E): CB 25.956 25.956 27.723 -1.767 RESID 182 (E): H 8.596 8.596 8.195 0.401 RESID 184 (W): N 117.804 117.804 119.515 -1.711 RESID 184 (W): C 179.217 179.217 178.870 0.347 RESID 184 (W): CA 65.672 65.672 60.472 5.199 RESID 184 (W): CB 29.073 29.073 29.785 -0.712 RESID 184 (W): H 7.070 7.070 7.476 -0.406 RESID 185 (I): N 121.825 121.825 118.656 3.169 RESID 185 (I): C 178.655 178.655 177.984 0.671 RESID 185 (I): CA 65.272 65.272 65.448 -0.175 RESID 185 (I): CB 35.945 35.945 38.301 -2.356 RESID 185 (I): H 8.396 8.396 8.448 -0.052 RESID 186 (Q): N 116.489 116.489 118.511 -2.022 RESID 186 (Q): C 179.035 179.035 177.551 1.484 RESID 186 (Q): CA 57.818 57.818 58.592 -0.774 RESID 186 (Q): CB 26.813 26.813 28.600 -1.787 RESID 186 (Q): H 8.374 8.374 8.307 0.067 RESID 187 (E): N 118.764 118.764 119.695 -0.931 RESID 187 (E): C 176.458 176.458 177.862 -1.404 RESID 187 (E): CA 57.019 57.019 58.518 -1.499 RESID 187 (E): CB 28.411 28.411 30.150 -1.739 RESID 187 (E): H 7.515 7.515 8.198 -0.683 RESID 188 (N): N 116.561 116.561 115.668 0.893 RESID 188 (N): C 173.620 173.620 175.446 -1.826 RESID 188 (N): CA 52.863 52.863 52.988 -0.125 RESID 188 (N): CB 36.721 36.721 39.230 -2.509 RESID 188 (N): H 7.092 7.092 7.807 -0.715 RESID 189 (G): N 104.897 104.897 107.527 -2.630 RESID 189 (G): C 175.658 175.658 174.779 0.879 RESID 189 (G): CA 44.792 44.792 45.602 -0.810 RESID 189 (G): H 7.339 7.339 7.876 -0.537 RESID 190 (G): N 108.292 108.292 108.676 -0.384 RESID 190 (G): C 173.021 173.021 174.757 -1.736 RESID 190 (G): CA 43.354 43.354 44.955 -1.601 RESID 190 (G): H 8.462 8.462 7.269 1.193 RESID 191 (W): N 118.031 118.031 122.574 -4.543 RESID 191 (W): C 178.136 178.136 177.517 0.619 RESID 191 (W): CA 59.416 59.416 58.156 1.260 RESID 191 (W): CB 28.650 28.650 28.519 0.131 RESID 191 (W): H 8.673 8.673 7.412 1.261 RESID 192 (D): N 117.298 117.298 119.322 -2.024 RESID 192 (D): C 179.058 179.058 178.105 0.953 RESID 192 (D): CA 56.859 56.859 57.958 -1.099 RESID 192 (D): CB 39.279 39.279 40.514 -1.235 RESID 192 (D): H 8.846 8.846 7.393 1.453 RESID 193 (T): N 116.061 116.061 113.351 2.710 RESID 193 (T): C 174.979 174.979 176.085 -1.106 RESID 193 (T): CA 65.649 65.649 65.354 0.295 RESID 193 (T): CB 67.327 67.327 68.474 -1.147 RESID 193 (T): H 7.431 7.431 7.092 0.339 RESID 194 (F): N 121.789 121.789 123.643 -1.854 RESID 194 (F): C 176.418 176.418 177.704 -1.286 RESID 194 (F): CA 61.014 61.014 61.382 -0.368 RESID 194 (F): CB 36.881 36.881 38.799 -1.918 RESID 194 (F): H 6.527 6.527 7.789 -1.262 RESID 195 (V): N 116.988 116.988 118.685 -1.697 RESID 195 (V): C 178.078 178.078 177.719 0.359 RESID 195 (V): CA 65.752 65.752 66.402 -0.650 RESID 195 (V): CB 30.488 30.488 31.290 -0.802 RESID 195 (V): H 7.747 7.747 8.222 -0.475 RESID 196 (E): N 120.171 120.171 120.097 0.074 RESID 196 (E): C 177.976 177.976 179.085 -1.109 RESID 196 (E): CA 58.320 58.320 59.490 -1.170 RESID 196 (E): CB 28.673 28.673 29.949 -1.276 RESID 196 (E): H 7.497 7.497 7.499 -0.002 RESID 197 (L): N 117.210 117.210 118.480 -1.270 RESID 197 (L): C 178.376 178.376 179.792 -1.416 RESID 197 (L): CA 55.900 55.900 57.509 -1.609 RESID 197 (L): CB 42.395 42.395 41.693 0.702 RESID 197 (L): H 7.626 7.626 8.558 -0.932 RESID 198 (Y): N 115.681 115.681 119.238 -3.557 RESID 198 (Y): C 176.577 176.577 175.980 0.597 RESID 198 (Y): CA 58.377 58.377 59.396 -1.019 RESID 198 (Y): CB 37.521 37.521 39.432 -1.911 RESID 198 (Y): H 8.081 8.081 7.873 0.208 RESID 199 (G): N 108.201 108.201 105.023 3.178 RESID 199 (G): C 173.640 173.640 174.297 -0.657 RESID 199 (G): CA 44.553 44.553 44.292 0.261 RESID 199 (G): H 8.032 8.032 7.457 0.575 RESID 200 (N): N 118.385 118.385 119.129 -0.744 RESID 200 (N): C 175.081 175.081 175.966 -0.885 RESID 200 (N): CA 52.784 52.784 54.921 -2.137 RESID 200 (N): CB 37.441 37.441 39.492 -2.051 RESID 200 (N): H 8.300 8.300 8.011 0.289 RESID 201 (N): N 118.772 118.772 113.988 4.784 RESID 201 (N): C 175.239 175.239 173.864 1.375 RESID 201 (N): CA 55.660 55.660 53.965 1.695 RESID 201 (N): CB 37.441 37.441 38.562 -1.121 RESID 201 (N): H 8.351 8.351 8.634 -0.283 RESID 202 (A): N 123.312 123.312 122.029 1.283 RESID 202 (A): C 178.056 178.056 177.004 1.052 RESID 202 (A): CA 52.384 52.384 52.368 0.016 RESID 202 (A): CB 17.543 17.543 19.616 -2.072 RESID 202 (A): H 8.096 8.096 8.013 0.083 RESID 203 (A): N 121.596 121.596 120.081 1.515 RESID 203 (A): C 178.056 178.056 175.987 2.069 RESID 203 (A): CA 52.224 52.224 52.400 -0.176 RESID 203 (A): CB 17.303 17.303 16.800 0.503 RESID 203 (A): H 8.048 8.048 8.050 -0.002 RESID 204 (A): N 122.138 122.138 118.109 4.029 RESID 204 (A): C 178.516 178.516 177.350 1.166 RESID 204 (A): CA 52.384 52.384 51.714 0.670 RESID 204 (A): CB 17.303 17.303 19.166 -1.863 RESID 204 (A): H 7.948 7.948 7.588 0.360 RESID 205 (E): N 118.578 118.578 120.823 -2.245 RESID 205 (E): C 177.137 177.137 176.641 0.496 RESID 205 (E): CA 56.699 56.699 57.791 -1.092 RESID 205 (E): CB 28.411 28.411 29.636 -1.225 RESID 205 (E): H 8.204 8.204 9.045 -0.841 RESID 206 (S): N 115.312 115.312 113.716 1.596 RESID 206 (S): C 174.719 174.719 173.824 0.895 RESID 206 (S): CA 58.377 58.377 58.322 0.055 RESID 206 (S): CB 62.373 62.373 62.291 0.082 RESID 206 (S): H 8.045 8.045 8.361 -0.316 RESID 207 (R): N 121.799 121.799 119.316 2.483 RESID 207 (R): C 175.978 175.978 175.376 0.602 RESID 207 (R): CA 55.740 55.740 54.458 1.282 RESID 207 (R): CB 28.571 28.571 29.560 -0.989 RESID 207 (R): H 7.999 7.999 8.025 -0.026 RESID 208 (K): N 121.165 121.165 116.910 4.255 RESID 208 (K): C 177.157 177.157 176.504 0.653 RESID 208 (K): CA 56.220 56.220 56.658 -0.438 RESID 208 (K): CB 31.128 31.128 30.955 0.173 RESID 208 (K): H 8.164 8.164 8.284 -0.120 RESID 209 (G): N 109.505 109.505 105.492 4.013 RESID 209 (G): C 173.900 173.900 175.032 -1.132 RESID 209 (G): CA 44.553 44.553 45.254 -0.701 RESID 209 (G): H 8.342 8.342 8.581 -0.239 RESID 210 (Q): N 119.207 119.207 119.215 -0.008 RESID 210 (Q): C 176.877 176.877 176.628 0.249 RESID 210 (Q): CA 55.101 55.101 58.419 -3.318 RESID 210 (Q): CB 28.011 28.011 29.327 -1.316 RESID 210 (Q): H 8.060 8.060 7.423 0.637 RESID 211 (E): N 121.150 121.150 114.176 6.974 RESID 211 (E): C 175.741 175.741 175.389 0.352 RESID 211 (E): CA 56.300 56.300 56.558 -0.258 RESID 211 (E): CB 28.913 28.913 30.939 -2.026 RESID 211 (E): H 8.517 8.517 7.813 0.704 N HA C CA CB H RESID 4 (M): -1.329 ----- 1.238 -1.100 -4.425 -0.073 RESID 5 (S): 1.904 ----- -0.029 -0.342 -1.496 -0.036 RESID 6 (Q): 1.342 ----- 0.568 0.543 0.038 0.148 RESID 7 (S): 0.498 ----- 0.248 -4.432 -1.605 -0.533 RESID 8 (N): -0.714 ----- 0.142 -3.154 -0.811 -0.474 RESID 9 (R): -1.120 ----- -0.117 -0.239 1.479 -0.663 RESID 10 (E): -2.997 ----- 1.368 -3.375 -1.553 0.276 RESID 11 (L): 0.191 ----- -0.643 -1.149 -1.408 -0.699 RESID 12 (V): -1.634 ----- -1.044 0.237 -1.445 0.005 RESID 13 (V): 0.735 ----- 1.096 -0.155 -2.301 0.626 RESID 14 (D): -1.612 ----- -1.217 0.249 1.111 -0.300 RESID 15 (F): -1.161 ----- 0.502 2.548 -0.371 0.002 RESID 16 (L): -4.896 ----- -3.292 -1.370 -1.759 0.609 RESID 17 (S): -0.964 ----- 0.275 0.403 -2.017 0.227 RESID 18 (Y): -0.125 ----- 1.062 -1.039 -2.055 -0.153 RESID 19 (K): 0.055 ----- 1.878 -2.984 -3.477 0.265 RESID 20 (L): 5.412 ----- 0.642 0.631 -2.292 1.198 RESID 21 (S): 1.500 ----- 1.303 -1.008 -0.994 -0.074 RESID 22 (Q): 3.484 ----- 0.477 -0.249 -1.969 -0.125 RESID 23 (K): 2.321 ----- 0.467 -3.249 -1.381 -0.660 RESID 24 (G): -2.142 ----- 0.216 -1.562 ----- -0.666 RESID 25 (Y): -1.652 ----- -0.116 -0.160 -3.134 0.177 RESID 26 (S): -5.167 ----- -1.835 -0.457 0.134 -0.410 RESID 27 (W): 3.828 ----- -2.003 -1.587 0.726 0.893 RESID 28 (S): 0.666 ----- -2.905 6.989 0.006 0.873 RESID 29 (Q): -0.865 ----- -0.361 -2.792 -0.338 -0.443 RESID 30 (F): -4.370 ----- 1.863 -3.253 -2.103 -0.800 RESID 31 (S): -0.251 ----- -0.502 -0.743 -0.054 -0.238 RESID 32 (D): -1.713 ----- -0.584 -1.911 -1.996 -0.625 RESID 33 (V): 3.302 ----- 1.231 -1.100 -1.369 -0.167 RESID 34 (E): 3.478 ----- 0.212 -1.837 0.630 -0.439 RESID 35 (E): 3.098 ----- 0.692 -0.688 -2.099 -0.359 RESID 36 (N): 1.096 ----- 0.996 -1.292 -0.125 -0.150 RESID 37 (R): 5.946 ----- 1.448 -0.809 -3.299 0.451 RESID 38 (T): 1.448 ----- 0.415 -0.854 -1.562 -0.204 RESID 39 (E): 3.186 ----- 1.165 -0.631 -2.899 0.361 RESID 40 (A): -0.447 ----- ----- -0.451 -2.962 0.020 RESID 42 (E): 1.164 ----- 0.144 -0.547 -0.862 0.054 RESID 43 (G): 0.938 ----- -0.303 -0.927 ----- 0.255 RESID 44 (T): -2.841 ----- 0.679 -0.861 0.337 -0.326 RESID 45 (E): 1.981 ----- 2.148 -0.030 -2.840 0.806 RESID 46 (S): -5.594 ----- 1.678 -1.177 -1.675 -0.461 RESID 47 (E): 2.128 ----- 0.864 -0.036 -2.993 0.080 RESID 48 (M): 2.119 ----- 1.488 -1.009 -2.741 -0.078 RESID 49 (E): 2.734 ----- 1.044 -0.644 -2.287 0.406 RESID 50 (T): -0.462 ----- ----- -1.058 -0.281 0.031 RESID 52 (S): -3.245 ----- 0.790 -1.002 -1.602 -0.373 RESID 53 (A): 1.618 ----- 0.833 -1.003 -1.130 -0.090 RESID 54 (I): -0.151 ----- -0.862 -0.905 -1.208 -0.463 RESID 55 (N): 4.904 ----- 0.481 -0.061 -2.413 0.655 RESID 56 (G): -0.542 ----- -1.063 -0.219 ----- -0.227 RESID 57 (N): -0.657 ----- ----- 6.313 -1.299 -0.571 RESID 59 (S): 1.844 ----- -0.104 -0.047 -1.596 -0.125 RESID 60 (W): 0.026 ----- 1.059 -1.327 -1.023 -0.086 RESID 61 (H): 7.419 ----- 3.252 -0.679 1.241 -0.791 RESID 62 (L): 6.199 ----- 0.442 0.061 -0.686 -0.120 RESID 63 (A): 1.505 ----- 3.682 -1.522 -0.982 0.594 RESID 64 (D): 0.616 ----- -0.424 -0.724 -1.384 -0.209 RESID 65 (S): 1.816 ----- ----- -0.115 -2.891 0.306 RESID 67 (A): 0.913 ----- -1.479 -0.825 0.114 0.335 RESID 68 (V): -1.139 ----- ----- -2.970 -0.971 -0.701 RESID 69 (N): 6.042 ----- 1.576 -0.256 -2.406 0.408 RESID 70 (G): 1.529 ----- 4.381 -0.145 ----- 0.280 RESID 71 (A): -2.112 ----- -1.909 -0.439 -3.750 -1.164 RESID 72 (T): -0.860 ----- 1.153 -0.417 -2.142 -1.098 RESID 73 (G): 0.951 ----- 3.048 -0.513 ----- -0.356 RESID 74 (H): -1.218 ----- 0.428 0.907 -3.038 -0.519 RESID 75 (S): 1.728 ----- -0.878 0.958 -0.215 0.281 RESID 76 (S): 1.440 ----- 1.059 0.022 -1.534 0.463 RESID 77 (S): 1.365 ----- 0.636 0.509 -1.208 0.435 RESID 78 (L): 0.491 ----- 1.329 -0.638 -1.955 0.737 RESID 79 (D): -2.911 ----- 0.136 0.142 -2.832 -0.238 RESID 80 (A): -1.287 ----- -3.204 -0.914 -2.304 -0.300 RESID 81 (R): -1.498 ----- 0.510 4.026 0.318 -0.442 RESID 82 (E): -1.526 ----- -0.323 -1.230 0.237 -0.055 RESID 83 (V): 3.214 ----- 0.738 0.936 -4.855 0.671 RESID 84 (I): 1.137 ----- ----- 0.051 -2.839 0.147 RESID 86 (M): 3.756 ----- 0.297 -0.097 -7.662 0.297 RESID 87 (A): 0.578 ----- 0.739 -3.056 -1.758 -0.566 RESID 88 (A): -0.041 ----- 1.652 3.854 -2.981 0.229 RESID 89 (V): -2.756 ----- 1.759 -2.411 0.086 -0.187 RESID 90 (K): 1.917 ----- -2.080 -1.966 -3.647 0.746 RESID 91 (Q): -2.024 ----- -0.806 -0.501 -1.376 -0.359 RESID 92 (A): -4.332 ----- -0.390 -0.783 -1.396 0.005 RESID 93 (L): 1.564 ----- 0.840 -0.333 -0.759 0.160 RESID 94 (R): -0.843 ----- -0.149 0.199 -1.692 0.640 RESID 95 (E): -3.464 ----- 0.884 -0.975 -1.508 -0.723 RESID 96 (A): 1.169 ----- 1.295 -0.782 -0.725 0.304 RESID 97 (G): 1.419 ----- 2.249 -1.153 ----- 0.558 RESID 98 (D): -0.351 ----- 0.453 -0.509 -2.712 0.176 RESID 99 (E): 0.072 ----- 0.503 -5.359 -0.924 0.518 RESID 100 (F): 1.804 ----- -0.422 -3.902 1.553 0.382 RESID 101 (E): -3.952 ----- -1.698 -2.018 -1.005 -0.240 RESID 102 (L): -4.296 ----- ----- -0.917 -1.558 -0.737 RESID 103 (R): -3.124 ----- -0.567 1.535 0.676 -1.199 RESID 104 (Y): -0.847 ----- -1.861 1.400 -1.125 0.188 RESID 105 (R): -0.297 ----- 0.509 -0.681 -1.950 -0.568 RESID 106 (R): 0.279 ----- 0.357 -0.417 -3.168 0.888 RESID 107 (A): 2.900 ----- -1.121 1.245 -0.145 0.021 RESID 108 (F): 6.605 ----- -0.184 0.012 -0.031 0.001 RESID 109 (S): -2.836 ----- 0.320 -2.849 -1.109 0.057 RESID 110 (D): -1.842 ----- 0.004 -0.489 -2.585 -0.410 RESID 111 (L): 0.166 ----- 0.368 -0.227 -1.255 -0.224 RESID 112 (T): -1.278 ----- 0.344 -1.224 -0.816 0.394 RESID 113 (S): -0.362 ----- -0.478 -0.521 -0.715 -0.230 RESID 114 (Q): -0.118 ----- -1.125 -0.711 -2.008 0.006 RESID 115 (L): 2.243 ----- -0.700 0.086 -1.611 -0.807 RESID 116 (H): 4.815 ----- -0.388 -1.730 -1.310 0.450 RESID 117 (I): 5.878 ----- 0.861 -1.866 2.532 0.203 RESID 118 (T): 0.050 ----- ----- -4.909 -6.016 -0.045 RESID 120 (G): -5.113 ----- 5.145 -0.965 ----- 0.077 RESID 121 (T): 1.634 ----- 3.140 -1.933 -5.074 0.197 RESID 122 (A): -2.209 ----- -1.614 -0.034 -0.783 0.613 RESID 123 (Y): 4.292 ----- -1.249 -0.660 -0.643 0.256 RESID 124 (Q): -4.062 ----- -0.636 -0.503 -1.032 0.789 RESID 125 (S): 0.070 ----- 3.741 1.159 -1.423 -0.304 RESID 126 (F): -9.365 ----- -1.853 0.593 -0.827 -0.593 RESID 127 (E): 1.406 ----- -1.907 -1.289 -0.267 0.472 RESID 128 (Q): -3.891 ----- 0.201 -1.057 -1.732 0.071 RESID 129 (V): -1.758 ----- -0.111 -0.974 -0.475 -0.792 RESID 130 (V): 0.620 ----- 0.345 -0.417 -0.778 -0.401 RESID 131 (N): -1.174 ----- 1.258 -1.893 -2.145 0.386 RESID 132 (E): -0.545 ----- 1.733 -0.298 -2.030 -0.388 RESID 133 (L): 3.274 ----- 1.602 0.787 -2.428 0.530 RESID 134 (F): -3.827 ----- -0.796 0.028 -2.845 -1.527 RESID 135 (R): 1.423 ----- 0.606 -0.301 -2.026 -0.639 RESID 136 (D): 2.141 ----- -0.237 0.360 -1.899 0.709 RESID 137 (G): -0.013 ----- 0.319 -1.772 ----- -0.445 RESID 138 (V): -3.004 ----- 1.358 0.838 -0.807 0.815 RESID 139 (N): -11.435 ----- -0.449 -1.425 -1.178 -2.174 RESID 140 (W): -7.919 ----- 0.588 1.277 1.261 0.638 RESID 141 (G): -0.593 ----- 1.840 0.211 ----- 0.411 RESID 142 (R): -0.962 ----- -1.273 -1.684 -0.604 0.578 RESID 143 (I): 0.404 ----- 0.096 -0.135 -2.061 -1.010 RESID 144 (V): 1.677 ----- -0.503 0.926 -0.855 0.641 RESID 145 (A): -1.235 ----- -1.776 -0.790 -1.475 0.149 RESID 146 (F): 0.942 ----- 2.278 1.335 -0.615 -0.549 RESID 147 (F): -0.920 ----- 0.769 -2.929 0.482 -0.602 RESID 148 (S): 0.727 ----- 2.294 2.581 -0.498 0.928 RESID 149 (F): 5.898 ----- 0.296 1.523 -2.039 1.969 RESID 150 (G): 1.807 ----- 2.751 1.869 ----- -0.208 RESID 151 (G): 0.572 ----- -0.259 1.310 ----- 1.289 RESID 152 (A): -0.961 ----- -0.965 -0.347 -1.313 0.872 RESID 153 (L): 3.032 ----- 1.774 -0.723 0.128 0.442 RESID 154 (C): 2.075 ----- 0.445 -1.841 -1.744 -0.055 RESID 155 (V): -1.864 ----- -1.445 0.249 -0.422 0.500 RESID 156 (E): -0.498 ----- -0.910 2.335 -2.788 0.411 RESID 157 (S): -3.274 ----- -1.219 1.209 -2.211 -0.838 RESID 158 (V): -0.189 ----- -2.299 -0.016 -2.363 -0.296 RESID 159 (D): 6.320 ----- 0.275 0.664 -1.189 0.513 RESID 160 (K): -2.415 ----- -2.207 -2.806 -3.334 -0.069 RESID 161 (E): -2.543 ----- -0.671 -0.264 -7.268 -0.011 RESID 162 (M): 3.617 ----- 2.273 -3.980 -3.406 0.330 RESID 163 (Q): 1.495 ----- 1.992 3.110 -3.092 0.696 RESID 164 (V): -3.629 ----- -0.712 -2.150 -1.593 -0.474 RESID 165 (L): -0.890 ----- -0.675 -1.327 -2.392 -0.272 RESID 166 (V): -0.392 ----- -0.927 0.679 -1.293 -0.817 RESID 167 (S): -3.113 ----- 0.288 -0.554 -0.952 0.578 RESID 168 (R): 1.219 ----- -2.012 2.962 -0.985 -0.686 RESID 169 (I): -1.778 ----- 0.259 -0.545 -0.616 -0.288 RESID 170 (A): -2.483 ----- 0.246 -1.345 -1.226 -0.230 RESID 171 (A): -0.378 ----- 1.161 -0.439 -1.888 -0.109 RESID 172 (W): 2.125 ----- 0.252 -2.293 -1.750 1.112 RESID 173 (M): -0.566 ----- -2.595 2.099 -3.195 -0.019 RESID 174 (A): -1.405 ----- -0.641 -0.587 -1.340 -0.121 RESID 175 (T): 2.183 ----- -1.170 0.098 -0.888 0.761 RESID 176 (Y): 0.825 ----- 2.032 2.457 -0.828 0.815 RESID 177 (L): 2.255 ----- -0.066 0.518 0.061 0.414 RESID 178 (N): 2.384 ----- -0.601 1.022 -0.992 0.721 RESID 179 (D): -4.401 ----- 0.580 -1.242 -2.146 0.226 RESID 180 (H): -1.009 ----- 0.335 -0.331 -2.697 0.334 RESID 181 (L): -4.897 ----- -1.876 -1.511 -0.193 -0.611 RESID 182 (E): -0.463 ----- ----- -0.430 -1.767 0.401 RESID 184 (W): -1.711 ----- 0.347 5.199 -0.712 -0.406 RESID 185 (I): 3.169 ----- 0.671 -0.175 -2.356 -0.052 RESID 186 (Q): -2.022 ----- 1.484 -0.774 -1.787 0.067 RESID 187 (E): -0.931 ----- -1.404 -1.499 -1.739 -0.683 RESID 188 (N): 0.893 ----- -1.826 -0.125 -2.509 -0.715 RESID 189 (G): -2.630 ----- 0.879 -0.810 ----- -0.537 RESID 190 (G): -0.384 ----- -1.736 -1.601 ----- 1.193 RESID 191 (W): -4.543 ----- 0.619 1.260 0.131 1.261 RESID 192 (D): -2.024 ----- 0.953 -1.099 -1.235 1.453 RESID 193 (T): 2.710 ----- -1.106 0.295 -1.147 0.339 RESID 194 (F): -1.854 ----- -1.286 -0.368 -1.918 -1.262 RESID 195 (V): -1.697 ----- 0.359 -0.650 -0.802 -0.475 RESID 196 (E): 0.074 ----- -1.109 -1.170 -1.276 -0.002 RESID 197 (L): -1.270 ----- -1.416 -1.609 0.702 -0.932 RESID 198 (Y): -3.557 ----- 0.597 -1.019 -1.911 0.208 RESID 199 (G): 3.178 ----- -0.657 0.261 ----- 0.575 RESID 200 (N): -0.744 ----- -0.885 -2.137 -2.051 0.289 RESID 201 (N): 4.784 ----- 1.375 1.695 -1.121 -0.283 RESID 202 (A): 1.283 ----- 1.052 0.016 -2.072 0.083 RESID 203 (A): 1.515 ----- 2.069 -0.176 0.503 -0.002 RESID 204 (A): 4.029 ----- 1.166 0.670 -1.863 0.360 RESID 205 (E): -2.245 ----- 0.496 -1.092 -1.225 -0.841 RESID 206 (S): 1.596 ----- 0.895 0.055 0.082 -0.316 RESID 207 (R): 2.483 ----- 0.602 1.282 -0.989 -0.026 RESID 208 (K): 4.255 ----- 0.653 -0.438 0.173 -0.120 RESID 209 (G): 4.013 ----- -1.132 -0.701 ----- -0.239 RESID 210 (Q): -0.008 ----- 0.249 -3.318 -1.316 0.637 RESID 211 (E): 6.974 ----- 0.352 -0.258 -2.026 0.704 DATA CS_STAT_INFO N RMS: 2.876 ppm Count: 202 Average Difference: -0.076 +/- 2.882 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: 1.380 ppm Count: 192 Average Difference: -0.210 +/- 1.368 ppm DATA CS_STAT_INFO CA RMS: 1.696 ppm Count: 202 Average Difference: 0.447 +/- 1.640 ppm DATA CS_STAT_INFO CB RMS: 2.104 ppm Count: 187 Average Difference: 1.425 +/- 1.552 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 202 Average Difference: -0.009 +/- 0.581 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (H): N 117.497 117.497 119.110 -1.613 RESID 2 (H): CA 56.562 56.562 55.137 1.425 RESID 2 (H): CB 38.023 38.023 31.642 6.381 RESID 2 (H): H 7.419 7.419 8.290 -0.871 RESID 4 (M): N 119.344 119.344 115.034 4.310 RESID 4 (M): C 176.438 176.438 175.531 0.907 RESID 4 (M): CA 55.341 55.341 55.718 -0.377 RESID 4 (M): CB 29.313 29.313 34.059 -4.746 RESID 4 (M): H 8.115 8.115 8.452 -0.337 RESID 5 (S): N 116.171 116.171 117.084 -0.913 RESID 5 (S): C 174.320 174.320 174.997 -0.677 RESID 5 (S): CA 57.898 57.898 60.318 -2.420 RESID 5 (S): CB 62.533 62.533 63.276 -0.743 RESID 5 (S): H 8.224 8.224 8.163 0.061 RESID 6 (Q): N 122.369 122.369 116.584 5.785 RESID 6 (Q): C 176.418 176.418 176.174 0.244 RESID 6 (Q): CA 55.900 55.900 57.035 -1.135 RESID 6 (Q): CB 28.810 28.810 26.889 1.921 RESID 6 (Q): H 8.337 8.337 7.908 0.429 RESID 7 (S): N 116.584 116.584 112.807 3.777 RESID 7 (S): C 175.859 175.859 175.852 0.007 RESID 7 (S): CA 56.260 56.260 61.447 -5.187 RESID 7 (S): CB 61.916 61.916 62.995 -1.079 RESID 7 (S): H 8.221 8.221 8.599 -0.378 RESID 8 (N): N 119.373 119.373 119.202 0.171 RESID 8 (N): C 177.259 177.259 176.950 0.309 RESID 8 (N): CA 53.207 53.207 56.283 -3.076 RESID 8 (N): CB 36.664 36.664 37.615 -0.951 RESID 8 (N): H 8.375 8.375 8.772 -0.397 RESID 9 (R): N 119.039 119.039 118.372 0.667 RESID 9 (R): C 176.977 176.977 177.181 -0.204 RESID 9 (R): CA 58.006 58.006 58.584 -0.578 RESID 9 (R): CB 31.310 31.310 29.958 1.352 RESID 9 (R): H 7.815 7.815 8.565 -0.750 RESID 10 (E): N 117.158 117.158 119.098 -1.940 RESID 10 (E): C 179.475 179.475 178.250 1.225 RESID 10 (E): CA 55.497 55.497 57.482 -1.985 RESID 10 (E): CB 28.993 28.993 30.471 -1.478 RESID 10 (E): H 7.949 7.949 7.511 0.438 RESID 11 (L): N 119.880 119.880 122.381 -2.501 RESID 11 (L): C 178.096 178.096 178.378 -0.282 RESID 11 (L): CA 57.201 57.201 58.395 -1.194 RESID 11 (L): CB 39.918 39.918 42.208 -2.290 RESID 11 (L): H 7.807 7.807 7.747 0.060 RESID 12 (V): N 117.702 117.702 118.635 -0.933 RESID 12 (V): C 176.377 176.377 177.724 -1.347 RESID 12 (V): CA 67.088 67.088 66.783 0.305 RESID 12 (V): CB 30.968 30.968 31.882 -0.914 RESID 12 (V): H 7.690 7.690 7.967 -0.277 RESID 13 (V): N 116.258 116.258 114.505 1.753 RESID 13 (V): C 178.416 178.416 177.424 0.992 RESID 13 (V): CA 65.912 65.912 66.012 -0.100 RESID 13 (V): CB 28.593 28.593 31.622 -3.029 RESID 13 (V): H 8.225 8.225 7.664 0.561 RESID 14 (D): N 120.362 120.362 121.834 -1.472 RESID 14 (D): C 177.040 177.040 177.992 -0.952 RESID 14 (D): CA 57.978 57.978 57.557 0.421 RESID 14 (D): CB 42.258 42.258 41.227 1.031 RESID 14 (D): H 7.967 7.967 8.118 -0.151 RESID 15 (F): N 119.747 119.747 120.329 -0.582 RESID 15 (F): C 177.876 177.876 177.139 0.737 RESID 15 (F): CA 62.475 62.475 61.594 0.881 RESID 15 (F): CB 38.582 38.582 39.452 -0.870 RESID 15 (F): H 8.308 8.308 8.068 0.240 RESID 16 (L): N 116.203 116.203 120.566 -4.363 RESID 16 (L): C 175.618 175.618 178.942 -3.324 RESID 16 (L): CA 57.578 57.578 59.223 -1.645 RESID 16 (L): CB 40.340 40.340 42.243 -1.903 RESID 16 (L): H 8.718 8.718 8.230 0.488 RESID 17 (S): N 113.607 113.607 115.162 -1.555 RESID 17 (S): C 176.980 176.980 176.567 0.413 RESID 17 (S): CA 62.150 62.150 61.740 0.409 RESID 17 (S): CB 60.854 60.854 62.726 -1.872 RESID 17 (S): H 8.338 8.338 8.698 -0.360 RESID 18 (Y): N 124.591 124.591 124.512 0.079 RESID 18 (Y): C 177.996 177.996 176.959 1.037 RESID 18 (Y): CA 59.279 59.279 61.090 -1.811 RESID 18 (Y): CB 36.345 36.345 38.297 -1.952 RESID 18 (Y): H 8.228 8.228 8.089 0.139 RESID 19 (K): N 119.761 119.761 119.238 0.523 RESID 19 (K): C 179.841 179.841 179.053 0.788 RESID 19 (K): CA 56.083 56.083 58.953 -2.869 RESID 19 (K): CB 28.650 28.650 31.570 -2.920 RESID 19 (K): H 8.230 8.230 7.505 0.725 RESID 20 (L): N 118.077 118.077 118.708 -0.631 RESID 20 (L): C 179.654 179.654 178.045 1.609 RESID 20 (L): CA 57.978 57.978 57.585 0.393 RESID 20 (L): CB 39.438 39.438 41.761 -2.324 RESID 20 (L): H 8.534 8.534 7.605 0.929 RESID 21 (S): N 117.073 117.073 114.789 2.284 RESID 21 (S): C 178.204 178.204 176.471 1.733 RESID 21 (S): CA 60.375 60.375 61.112 -0.737 RESID 21 (S): CB 61.836 61.836 62.265 -0.429 RESID 21 (S): H 8.239 8.239 7.635 0.604 RESID 22 (Q): N 122.767 122.767 120.089 2.678 RESID 22 (Q): C 176.997 176.997 176.907 0.090 RESID 22 (Q): CA 57.578 57.578 58.060 -0.482 RESID 22 (Q): CB 27.132 27.132 29.021 -1.889 RESID 22 (Q): H 7.632 7.632 7.354 0.278 RESID 23 (K): N 116.016 116.016 115.220 0.796 RESID 23 (K): C 175.419 175.419 175.344 0.075 RESID 23 (K): CA 52.943 52.943 56.681 -3.738 RESID 23 (K): CB 31.048 31.048 33.699 -2.651 RESID 23 (K): H 7.167 7.167 7.737 -0.570 RESID 24 (G): N 105.329 105.329 108.406 -3.077 RESID 24 (G): C 173.680 173.680 174.004 -0.324 RESID 24 (G): CA 44.313 44.313 45.322 -1.009 RESID 24 (G): H 7.504 7.504 8.344 -0.840 RESID 25 (Y): N 119.528 119.528 117.908 1.620 RESID 25 (Y): C 174.779 174.779 174.532 0.247 RESID 25 (Y): CA 57.761 57.761 57.688 0.073 RESID 25 (Y): CB 39.301 39.301 38.373 0.928 RESID 25 (Y): H 7.817 7.817 7.728 0.089 RESID 26 (S): N 115.815 115.815 119.403 -3.588 RESID 26 (S): C 173.860 173.860 174.770 -0.910 RESID 26 (S): CA 56.083 56.083 58.403 -2.320 RESID 26 (S): CB 63.275 63.275 63.796 -0.521 RESID 26 (S): H 8.475 8.475 8.209 0.266 RESID 27 (W): N 126.476 126.476 120.626 5.850 RESID 27 (W): C 174.141 174.141 177.594 -3.453 RESID 27 (W): CA 58.400 58.400 60.133 -1.733 RESID 27 (W): CB 29.210 29.210 27.748 1.462 RESID 27 (W): H 8.720 8.720 8.775 -0.055 RESID 28 (S): N 114.011 114.011 115.158 -1.147 RESID 28 (S): C 172.859 172.859 177.016 -4.157 RESID 28 (S): CA 66.186 66.186 60.480 5.707 RESID 28 (S): CB 61.996 61.996 63.059 -1.063 RESID 28 (S): H 8.034 8.034 8.501 -0.467 RESID 29 (Q): N 120.138 120.138 120.061 0.077 RESID 29 (Q): C 177.250 177.250 176.762 0.488 RESID 29 (Q): CA 55.170 55.170 58.238 -3.068 RESID 29 (Q): CB 28.339 28.339 29.405 -1.066 RESID 29 (Q): H 7.323 7.323 8.106 -0.783 RESID 30 (F): N 113.775 113.775 117.127 -3.352 RESID 30 (F): C 176.814 176.814 174.710 2.104 RESID 30 (F): CA 56.163 56.163 56.396 -0.233 RESID 30 (F): CB 37.840 37.840 39.600 -1.760 RESID 30 (F): H 6.778 6.778 7.490 -0.712 RESID 31 (S): N 113.941 113.941 115.861 -1.920 RESID 31 (S): C 173.487 173.487 174.630 -1.143 RESID 31 (S): CA 57.841 57.841 59.267 -1.426 RESID 31 (S): CB 63.275 63.275 64.513 -1.238 RESID 31 (S): H 7.530 7.530 7.532 -0.002 RESID 32 (D): N 122.131 122.131 120.534 1.597 RESID 32 (D): C 175.938 175.938 176.826 -0.888 RESID 32 (D): CA 53.446 53.446 55.330 -1.884 RESID 32 (D): CB 39.701 39.701 40.297 -0.596 RESID 32 (D): H 8.223 8.223 8.494 -0.271 RESID 33 (V): N 118.703 118.703 113.052 5.651 RESID 33 (V): C 176.001 176.001 177.123 -1.122 RESID 33 (V): CA 61.574 61.574 64.406 -2.832 RESID 33 (V): CB 31.310 31.310 31.386 -0.076 RESID 33 (V): H 7.813 7.813 8.195 -0.382 RESID 34 (E): N 123.764 123.764 120.013 3.751 RESID 34 (E): C 176.340 176.340 176.510 -0.170 RESID 34 (E): CA 55.523 55.523 58.207 -2.684 RESID 34 (E): CB 28.993 28.993 29.539 -0.546 RESID 34 (E): H 8.295 8.295 8.466 -0.171 RESID 35 (E): N 121.359 121.359 117.037 4.322 RESID 35 (E): C 175.838 175.838 174.752 1.086 RESID 35 (E): CA 56.163 56.163 56.947 -0.784 RESID 35 (E): CB 28.913 28.913 29.773 -0.860 RESID 35 (E): H 8.017 8.017 7.652 0.365 RESID 36 (N): N 119.106 119.106 121.307 -2.201 RESID 36 (N): C 174.719 174.719 175.568 -0.849 RESID 36 (N): CA 52.704 52.704 53.693 -0.989 RESID 36 (N): CB 37.680 37.680 39.287 -1.607 RESID 36 (N): H 8.355 8.355 8.667 -0.312 RESID 37 (R): N 121.744 121.744 118.524 3.220 RESID 37 (R): C 176.158 176.158 176.007 0.151 RESID 37 (R): CA 55.261 55.261 56.989 -1.728 RESID 37 (R): CB 29.290 29.290 29.842 -0.552 RESID 37 (R): H 8.202 8.202 8.174 0.028 RESID 38 (T): N 115.798 115.798 115.160 0.638 RESID 38 (T): C 174.120 174.120 173.965 0.155 RESID 38 (T): CA 61.254 61.254 62.990 -1.736 RESID 38 (T): CB 68.686 68.686 69.153 -0.467 RESID 38 (T): H 8.165 8.165 8.080 0.085 RESID 39 (E): N 123.018 123.018 121.097 1.921 RESID 39 (E): C 175.359 175.359 174.975 0.384 RESID 39 (E): CA 55.341 55.341 56.229 -0.888 RESID 39 (E): CB 29.050 29.050 29.650 -0.600 RESID 39 (E): H 8.286 8.286 8.029 0.257 RESID 40 (A): N 126.206 126.206 127.382 -1.176 RESID 40 (A): CA 49.587 49.587 51.083 -1.496 RESID 40 (A): CB 16.824 16.824 19.178 -2.354 RESID 40 (A): H 8.266 8.266 8.255 0.011 RESID 42 (E): N 121.227 121.227 118.058 3.169 RESID 42 (E): C 176.857 176.857 175.723 1.134 RESID 42 (E): CA 56.322 56.322 56.109 0.213 RESID 42 (E): CB 29.233 29.233 30.846 -1.613 RESID 42 (E): H 8.449 8.449 8.476 -0.027 RESID 43 (G): N 110.018 110.018 111.644 -1.626 RESID 43 (G): C 174.180 174.180 173.878 0.302 RESID 43 (G): CA 44.496 44.496 45.454 -0.958 RESID 43 (G): H 8.404 8.404 8.574 -0.170 RESID 44 (T): N 113.043 113.043 112.956 0.087 RESID 44 (T): C 174.599 174.599 173.559 1.040 RESID 44 (T): CA 61.174 61.174 61.499 -0.325 RESID 44 (T): CB 68.766 68.766 69.014 -0.248 RESID 44 (T): H 7.960 7.960 8.011 -0.051 RESID 45 (E): N 122.967 122.967 123.801 -0.834 RESID 45 (E): C 177.119 177.119 176.056 1.063 RESID 45 (E): CA 56.915 56.915 57.225 -0.310 RESID 45 (E): CB 28.571 28.571 30.691 -2.120 RESID 45 (E): H 8.520 8.520 8.070 0.450 RESID 46 (S): N 115.037 115.037 119.022 -3.985 RESID 46 (S): C 176.105 176.105 174.562 1.543 RESID 46 (S): CA 58.240 58.240 58.460 -0.220 RESID 46 (S): CB 62.236 62.236 63.455 -1.219 RESID 46 (S): H 8.044 8.044 8.512 -0.468 RESID 47 (E): N 122.848 122.848 119.984 2.864 RESID 47 (E): C 177.319 177.319 176.327 0.992 RESID 47 (E): CA 56.882 56.882 56.009 0.873 RESID 47 (E): CB 27.155 27.155 29.205 -2.050 RESID 47 (E): H 8.455 8.455 8.157 0.298 RESID 48 (M): N 119.852 119.852 121.348 -1.496 RESID 48 (M): C 176.280 176.280 175.496 0.784 RESID 48 (M): CA 55.204 55.204 55.822 -0.618 RESID 48 (M): CB 28.993 28.993 30.991 -1.998 RESID 48 (M): H 8.112 8.112 8.203 -0.091 RESID 49 (E): N 121.577 121.577 116.705 4.872 RESID 49 (E): C 175.978 175.978 175.792 0.186 RESID 49 (E): CA 55.843 55.843 55.769 0.074 RESID 49 (E): CB 28.970 28.970 28.550 0.420 RESID 49 (E): H 8.313 8.313 7.804 0.509 RESID 50 (T): N 117.663 117.663 117.522 0.141 RESID 50 (T): CA 58.959 58.959 60.440 -1.481 RESID 50 (T): CB 68.606 68.606 69.900 -1.294 RESID 50 (T): H 8.150 8.150 8.074 0.076 RESID 52 (S): N 115.578 115.578 111.308 4.270 RESID 52 (S): C 174.200 174.200 173.740 0.460 RESID 52 (S): CA 57.818 57.818 58.701 -0.883 RESID 52 (S): CB 62.613 62.613 64.522 -1.909 RESID 52 (S): H 8.273 8.273 7.921 0.352 RESID 53 (A): N 125.481 125.481 122.279 3.202 RESID 53 (A): C 177.676 177.676 177.670 0.006 RESID 53 (A): CA 51.665 51.665 52.540 -0.875 RESID 53 (A): CB 17.783 17.783 19.387 -1.605 RESID 53 (A): H 8.198 8.198 7.927 0.271 RESID 54 (I): N 118.586 118.586 116.949 1.637 RESID 54 (I): C 174.277 174.277 175.014 -0.737 RESID 54 (I): CA 61.494 61.494 63.423 -1.929 RESID 54 (I): CB 37.304 37.304 37.127 0.177 RESID 54 (I): H 7.934 7.934 8.698 -0.764 RESID 55 (N): N 121.388 121.388 119.718 1.670 RESID 55 (N): C 175.159 175.159 174.237 0.922 RESID 55 (N): CA 52.646 52.646 52.664 -0.018 RESID 55 (N): CB 37.783 37.783 40.065 -2.282 RESID 55 (N): H 8.340 8.340 8.398 -0.058 RESID 56 (G): N 108.575 108.575 109.718 -1.143 RESID 56 (G): C 173.083 173.083 173.369 -0.286 RESID 56 (G): CA 44.393 44.393 45.165 -0.772 RESID 56 (G): H 8.135 8.135 8.652 -0.517 RESID 57 (N): N 118.964 118.964 119.216 -0.252 RESID 57 (N): CA 58.115 58.115 51.664 6.451 RESID 57 (N): CB 37.828 37.828 39.506 -1.678 RESID 57 (N): H 8.023 8.023 8.293 -0.270 RESID 59 (S): N 114.720 114.720 112.468 2.252 RESID 59 (S): C 174.182 174.182 173.787 0.395 RESID 59 (S): CA 58.217 58.217 58.306 -0.089 RESID 59 (S): CB 62.133 62.133 63.860 -1.727 RESID 59 (S): H 8.196 8.196 8.732 -0.536 RESID 60 (W): N 121.715 121.715 123.867 -2.152 RESID 60 (W): C 177.557 177.557 175.258 2.299 RESID 60 (W): CA 56.482 56.482 58.229 -1.747 RESID 60 (W): CB 28.274 28.274 27.195 1.079 RESID 60 (W): H 7.739 7.739 8.556 -0.817 RESID 61 (H): N 126.423 126.423 118.738 7.685 RESID 61 (H): C 177.557 177.557 175.653 1.904 RESID 61 (H): CA 56.379 56.379 55.678 0.701 RESID 61 (H): CB 30.032 30.032 30.119 -0.087 RESID 61 (H): H 7.861 7.861 8.015 -0.154 RESID 62 (L): N 122.945 122.945 119.658 3.287 RESID 62 (L): C 176.717 176.717 175.174 1.543 RESID 62 (L): CA 53.982 53.982 55.306 -1.324 RESID 62 (L): CB 40.477 40.477 40.928 -0.451 RESID 62 (L): H 7.807 7.807 7.535 0.272 RESID 63 (A): N 123.850 123.850 119.540 4.310 RESID 63 (A): C 179.954 179.954 175.405 4.549 RESID 63 (A): CA 51.448 51.448 52.191 -0.743 RESID 63 (A): CB 17.383 17.383 21.730 -4.347 RESID 63 (A): H 8.086 8.086 7.529 0.557 RESID 64 (D): N 118.641 118.641 120.776 -2.135 RESID 64 (D): C 175.601 175.601 176.259 -0.658 RESID 64 (D): CA 53.366 53.366 54.930 -1.564 RESID 64 (D): CB 39.941 39.941 42.177 -2.236 RESID 64 (D): H 8.100 8.100 9.010 -0.910 RESID 65 (S): N 116.272 116.272 115.692 0.580 RESID 65 (S): CA 55.443 55.443 55.941 -0.499 RESID 65 (S): CB 62.396 62.396 64.884 -2.488 RESID 65 (S): H 7.990 7.990 7.808 0.182 RESID 67 (A): N 123.345 123.345 121.546 1.799 RESID 67 (A): C 175.914 175.914 177.044 -1.130 RESID 67 (A): CA 51.528 51.528 52.598 -1.070 RESID 67 (A): CB 17.566 17.566 17.657 -0.091 RESID 67 (A): H 8.169 8.169 7.792 0.378 RESID 68 (V): N 118.753 118.753 116.165 2.588 RESID 68 (V): CA 61.037 61.037 62.708 -1.671 RESID 68 (V): CB 31.310 31.310 30.902 0.407 RESID 68 (V): H 7.909 7.909 8.456 -0.547 RESID 69 (N): N 121.462 121.462 123.399 -1.937 RESID 69 (N): C 175.399 175.399 174.620 0.779 RESID 69 (N): CA 52.726 52.726 52.975 -0.249 RESID 69 (N): CB 37.783 37.783 38.261 -0.478 RESID 69 (N): H 8.369 8.369 8.650 -0.281 RESID 70 (G): N 109.223 109.223 110.111 -0.888 RESID 70 (G): C 177.057 177.057 172.977 4.080 RESID 70 (G): CA 44.553 44.553 45.364 -0.811 RESID 70 (G): H 8.248 8.248 8.339 -0.091 RESID 71 (A): N 123.297 123.297 122.201 1.096 RESID 71 (A): C 175.459 175.459 175.538 -0.079 RESID 71 (A): CA 51.767 51.767 52.313 -0.546 RESID 71 (A): CB 17.543 17.543 20.919 -3.377 RESID 71 (A): H 8.065 8.065 8.266 -0.201 RESID 72 (T): N 112.143 112.143 115.329 -3.186 RESID 72 (T): C 174.999 174.999 174.705 0.294 RESID 72 (T): CA 61.094 61.094 61.517 -0.423 RESID 72 (T): CB 68.766 68.766 69.613 -0.847 RESID 72 (T): H 8.024 8.024 8.109 -0.085 RESID 73 (G): N 110.366 110.366 115.057 -4.691 RESID 73 (G): C 177.297 177.297 175.211 2.086 RESID 73 (G): CA 44.473 44.473 46.195 -1.722 RESID 73 (G): H 8.227 8.227 8.802 -0.575 RESID 74 (H): N 117.513 117.513 119.344 -1.831 RESID 74 (H): C 177.414 177.414 176.480 0.934 RESID 74 (H): CA 58.006 58.006 58.012 -0.006 RESID 74 (H): CB 27.155 27.155 29.019 -1.864 RESID 74 (H): H 7.853 7.853 7.601 0.252 RESID 75 (S): N 116.418 116.418 115.154 1.264 RESID 75 (S): C 175.832 175.832 175.255 0.577 RESID 75 (S): CA 60.514 60.514 60.754 -0.240 RESID 75 (S): CB 62.156 62.156 62.967 -0.811 RESID 75 (S): H 8.169 8.169 7.748 0.421 RESID 76 (S): N 117.428 117.428 115.987 1.441 RESID 76 (S): C 176.360 176.360 175.201 1.159 RESID 76 (S): CA 60.398 60.398 58.963 1.435 RESID 76 (S): CB 61.676 61.676 64.148 -2.472 RESID 76 (S): H 8.253 8.253 7.604 0.649 RESID 77 (S): N 116.656 116.656 116.062 0.594 RESID 77 (S): C 174.420 174.420 174.545 -0.125 RESID 77 (S): CA 58.160 58.160 58.461 -0.301 RESID 77 (S): CB 62.156 62.156 62.619 -0.463 RESID 77 (S): H 8.240 8.240 7.786 0.454 RESID 78 (L): N 123.323 123.323 119.251 4.072 RESID 78 (L): C 176.960 176.960 176.562 0.398 RESID 78 (L): CA 54.484 54.484 55.742 -1.258 RESID 78 (L): CB 40.877 40.877 41.553 -0.676 RESID 78 (L): H 8.125 8.125 8.035 0.090 RESID 79 (D): N 120.229 120.229 121.756 -1.527 RESID 79 (D): C 175.698 175.698 175.898 -0.200 RESID 79 (D): CA 53.685 53.685 53.206 0.479 RESID 79 (D): CB 40.260 40.260 40.628 -0.368 RESID 79 (D): H 8.080 8.080 8.412 -0.332 RESID 80 (A): N 124.162 124.162 121.261 2.901 RESID 80 (A): C 174.240 174.240 176.503 -2.263 RESID 80 (A): CA 51.745 51.745 53.177 -1.432 RESID 80 (A): CB 17.783 17.783 18.623 -0.840 RESID 80 (A): H 8.021 8.021 8.093 -0.072 RESID 81 (R): N 119.064 119.064 119.146 -0.082 RESID 81 (R): C 175.961 175.961 176.822 -0.861 RESID 81 (R): CA 60.398 60.398 56.170 4.228 RESID 81 (R): CB 31.390 31.390 31.821 -0.431 RESID 81 (R): H 7.988 7.988 8.500 -0.512 RESID 82 (E): N 121.381 121.381 118.109 3.272 RESID 82 (E): C 175.858 175.858 175.257 0.601 RESID 82 (E): CA 55.843 55.843 56.481 -0.638 RESID 82 (E): CB 28.993 28.993 32.417 -3.425 RESID 82 (E): H 8.269 8.269 8.289 -0.020 RESID 83 (V): N 122.576 122.576 119.816 2.760 RESID 83 (V): C 176.340 176.340 175.037 1.303 RESID 83 (V): CA 61.197 61.197 63.834 -2.636 RESID 83 (V): CB 29.392 29.392 30.933 -1.542 RESID 83 (V): H 8.664 8.664 8.311 0.353 RESID 84 (I): N 125.510 125.510 123.225 2.285 RESID 84 (I): CA 57.738 57.738 62.213 -4.475 RESID 84 (I): CB 37.121 37.121 38.039 -0.918 RESID 84 (I): H 8.282 8.282 8.525 -0.243 RESID 86 (M): N 121.740 121.740 119.925 1.815 RESID 86 (M): C 174.882 174.882 175.975 -1.093 RESID 86 (M): CA 55.580 55.580 54.449 1.131 RESID 86 (M): CB 28.890 28.890 32.510 -3.620 RESID 86 (M): H 8.264 8.264 8.252 0.012 RESID 87 (A): N 124.732 124.732 130.875 -6.143 RESID 87 (A): C 175.941 175.941 177.166 -1.225 RESID 87 (A): CA 49.850 49.850 54.181 -4.331 RESID 87 (A): CB 17.566 17.566 19.411 -1.845 RESID 87 (A): H 8.079 8.079 8.557 -0.478 RESID 88 (A): N 121.664 121.664 117.171 4.493 RESID 88 (A): C 177.523 177.523 176.321 1.202 RESID 88 (A): CA 56.151 56.151 51.840 4.311 RESID 88 (A): CB 17.463 17.463 19.143 -1.680 RESID 88 (A): H 7.951 7.951 8.011 -0.060 RESID 89 (V): N 119.415 119.415 118.647 0.768 RESID 89 (V): C 176.857 176.857 176.613 0.244 RESID 89 (V): CA 61.836 61.836 65.118 -3.282 RESID 89 (V): CB 31.071 31.071 31.510 -0.439 RESID 89 (V): H 8.161 8.161 8.329 -0.168 RESID 90 (K): N 121.221 121.221 118.087 3.134 RESID 90 (K): C 175.559 175.559 177.979 -2.420 RESID 90 (K): CA 56.083 56.083 57.538 -1.455 RESID 90 (K): CB 28.913 28.913 33.128 -4.215 RESID 90 (K): H 8.529 8.529 8.025 0.504 RESID 91 (Q): N 115.879 115.879 119.520 -3.641 RESID 91 (Q): C 176.950 176.950 177.559 -0.609 RESID 91 (Q): CA 57.921 57.921 59.242 -1.321 RESID 91 (Q): CB 27.235 27.235 28.737 -1.502 RESID 91 (Q): H 7.973 7.973 8.556 -0.583 RESID 92 (A): N 119.538 119.538 122.428 -2.890 RESID 92 (A): C 179.537 179.537 179.639 -0.102 RESID 92 (A): CA 54.245 54.245 54.950 -0.705 RESID 92 (A): CB 16.767 16.767 18.627 -1.860 RESID 92 (A): H 7.661 7.661 7.624 0.037 RESID 93 (L): N 120.236 120.236 118.911 1.325 RESID 93 (L): C 179.075 179.075 178.991 0.084 RESID 93 (L): CA 57.787 57.787 58.696 -0.909 RESID 93 (L): CB 40.557 40.557 41.792 -1.235 RESID 93 (L): H 8.544 8.544 7.848 0.696 RESID 94 (R): N 118.361 118.361 119.873 -1.512 RESID 94 (R): C 178.396 178.396 178.278 0.118 RESID 94 (R): CA 59.736 59.736 59.475 0.261 RESID 94 (R): CB 28.091 28.091 29.732 -1.641 RESID 94 (R): H 8.057 8.057 7.802 0.255 RESID 95 (E): N 115.851 115.851 119.851 -4.000 RESID 95 (E): C 179.794 179.794 178.684 1.110 RESID 95 (E): CA 58.217 58.217 59.527 -1.310 RESID 95 (E): CB 28.091 28.091 29.625 -1.534 RESID 95 (E): H 7.737 7.737 7.856 -0.119 RESID 96 (A): N 122.958 122.958 120.500 2.458 RESID 96 (A): C 181.313 181.313 180.068 1.245 RESID 96 (A): CA 54.302 54.302 54.898 -0.596 RESID 96 (A): CB 17.703 17.703 18.582 -0.879 RESID 96 (A): H 8.824 8.824 8.039 0.785 RESID 97 (G): N 108.363 108.363 106.827 1.536 RESID 97 (G): C 178.177 178.177 175.825 2.352 RESID 97 (G): CA 45.991 45.991 46.979 -0.988 RESID 97 (G): H 9.088 9.088 8.359 0.729 RESID 98 (D): N 122.197 122.197 123.601 -1.404 RESID 98 (D): C 178.715 178.715 177.919 0.796 RESID 98 (D): CA 57.019 57.019 57.740 -0.721 RESID 98 (D): CB 38.479 38.479 40.961 -2.482 RESID 98 (D): H 8.102 8.102 8.307 -0.205 RESID 99 (E): N 120.103 120.103 119.771 0.332 RESID 99 (E): C 179.513 179.513 179.122 0.391 RESID 99 (E): CA 53.752 53.752 59.255 -5.503 RESID 99 (E): CB 28.491 28.491 29.612 -1.121 RESID 99 (E): H 8.115 8.115 7.622 0.493 RESID 100 (F): N 120.218 120.218 117.918 2.300 RESID 100 (F): C 178.618 178.618 177.554 1.064 RESID 100 (F): CA 57.460 57.460 60.544 -3.083 RESID 100 (F): CB 40.336 40.336 38.702 1.634 RESID 100 (F): H 8.535 8.535 7.677 0.858 RESID 101 (E): N 117.531 117.531 121.735 -4.204 RESID 101 (E): C 177.339 177.339 178.753 -1.414 RESID 101 (E): CA 57.601 57.601 59.882 -2.281 RESID 101 (E): CB 28.593 28.593 29.740 -1.147 RESID 101 (E): H 8.032 8.032 8.271 -0.239 RESID 102 (L): N 116.641 116.641 117.459 -0.818 RESID 102 (L): CA 56.588 56.588 57.205 -0.617 RESID 102 (L): CB 40.773 40.773 41.480 -0.707 RESID 102 (L): H 7.369 7.369 8.038 -0.669 RESID 103 (R): N 115.854 115.854 118.302 -2.448 RESID 103 (R): C 177.605 177.605 178.791 -1.186 RESID 103 (R): CA 58.987 58.987 58.744 0.243 RESID 103 (R): CB 31.150 31.150 30.770 0.380 RESID 103 (R): H 7.472 7.472 7.608 -0.136 RESID 104 (Y): N 119.078 119.078 121.411 -2.333 RESID 104 (Y): C 174.962 174.962 176.592 -1.630 RESID 104 (Y): CA 60.841 60.841 59.518 1.323 RESID 104 (Y): CB 36.628 36.628 38.392 -1.764 RESID 104 (Y): H 7.904 7.904 8.750 -0.846 RESID 105 (R): N 119.378 119.378 119.317 0.061 RESID 105 (R): C 178.395 178.395 177.745 0.650 RESID 105 (R): CA 57.921 57.921 59.079 -1.158 RESID 105 (R): CB 27.794 27.794 29.763 -1.969 RESID 105 (R): H 7.195 7.195 8.272 -1.077 RESID 106 (R): N 118.875 118.875 118.458 0.417 RESID 106 (R): C 177.257 177.257 177.252 0.005 RESID 106 (R): CA 56.915 56.915 57.571 -0.656 RESID 106 (R): CB 27.554 27.554 30.457 -2.903 RESID 106 (R): H 8.452 8.452 7.453 0.999 RESID 107 (A): N 121.864 121.864 118.656 3.208 RESID 107 (A): C 175.701 175.701 176.782 -1.081 RESID 107 (A): CA 54.644 54.644 53.430 1.214 RESID 107 (A): CB 17.063 17.063 17.225 -0.162 RESID 107 (A): H 7.839 7.839 7.911 -0.072 RESID 108 (F): N 121.984 121.984 115.988 5.996 RESID 108 (F): C 174.982 174.982 175.455 -0.473 RESID 108 (F): CA 57.042 57.042 57.168 -0.126 RESID 108 (F): CB 39.838 39.838 39.916 -0.078 RESID 108 (F): H 8.392 8.392 8.165 0.227 RESID 109 (S): N 114.585 114.585 117.522 -2.937 RESID 109 (S): C 175.421 175.421 175.454 -0.033 RESID 109 (S): CA 55.044 55.044 58.374 -3.330 RESID 109 (S): CB 63.241 63.241 64.382 -1.141 RESID 109 (S): H 7.810 7.810 7.976 -0.166 RESID 110 (D): N 119.725 119.725 121.608 -1.883 RESID 110 (D): C 178.196 178.196 177.685 0.511 RESID 110 (D): CA 55.980 55.980 56.335 -0.355 RESID 110 (D): CB 37.840 37.840 40.125 -2.285 RESID 110 (D): H 8.380 8.380 8.650 -0.270 RESID 111 (L): N 120.827 120.827 120.513 0.314 RESID 111 (L): C 178.804 178.804 178.189 0.615 RESID 111 (L): CA 57.099 57.099 57.668 -0.569 RESID 111 (L): CB 40.797 40.797 41.350 -0.553 RESID 111 (L): H 7.783 7.783 7.611 0.172 RESID 112 (T): N 109.101 109.101 109.771 -0.670 RESID 112 (T): C 177.157 177.157 176.443 0.714 RESID 112 (T): CA 64.690 64.690 65.975 -1.285 RESID 112 (T): CB 67.407 67.407 68.328 -0.921 RESID 112 (T): H 8.331 8.331 7.740 0.591 RESID 113 (S): N 115.811 115.811 114.675 1.136 RESID 113 (S): C 175.319 175.319 175.522 -0.203 RESID 113 (S): CA 59.736 59.736 59.201 0.535 RESID 113 (S): CB 62.213 62.213 62.778 -0.565 RESID 113 (S): H 7.645 7.645 7.534 0.111 RESID 114 (Q): N 118.421 118.421 118.401 0.020 RESID 114 (Q): C 175.978 175.978 176.094 -0.116 RESID 114 (Q): CA 56.459 56.459 57.124 -0.665 RESID 114 (Q): CB 28.011 28.011 30.035 -2.024 RESID 114 (Q): H 7.614 7.614 7.687 -0.073 RESID 115 (L): N 118.236 118.236 118.314 -0.078 RESID 115 (L): C 176.198 176.198 176.712 -0.514 RESID 115 (L): CA 54.804 54.804 55.662 -0.858 RESID 115 (L): CB 42.555 42.555 44.113 -1.558 RESID 115 (L): H 7.383 7.383 7.646 -0.263 RESID 116 (H): N 119.694 119.694 116.140 3.554 RESID 116 (H): C 174.122 174.122 175.753 -1.631 RESID 116 (H): CA 56.379 56.379 56.082 0.297 RESID 116 (H): CB 28.251 28.251 28.575 -0.324 RESID 116 (H): H 8.158 8.158 8.266 -0.108 RESID 117 (I): N 122.347 122.347 115.199 7.148 RESID 117 (I): C 176.377 176.377 174.508 1.869 RESID 117 (I): CA 60.717 60.717 61.725 -1.008 RESID 117 (I): CB 37.224 37.224 35.121 2.103 RESID 117 (I): H 8.658 8.658 8.403 0.255 RESID 118 (T): N 115.798 115.798 115.059 0.739 RESID 118 (T): CA 57.921 57.921 62.598 -4.677 RESID 118 (T): CB 63.434 63.434 68.115 -4.681 RESID 118 (T): H 8.227 8.227 8.154 0.073 RESID 120 (G): N 109.574 109.574 108.354 1.220 RESID 120 (G): C 180.495 180.495 174.013 6.482 RESID 120 (G): CA 44.393 44.393 45.669 -1.276 RESID 120 (G): H 8.429 8.429 7.613 0.816 RESID 121 (T): N 113.419 113.419 114.552 -1.133 RESID 121 (T): C 178.096 178.096 176.006 2.090 RESID 121 (T): CA 62.041 62.041 64.749 -2.708 RESID 121 (T): CB 63.994 63.994 68.783 -4.789 RESID 121 (T): H 7.774 7.774 8.465 -0.691 RESID 122 (A): N 121.876 121.876 124.268 -2.392 RESID 122 (A): C 177.397 177.397 178.304 -0.907 RESID 122 (A): CA 52.624 52.624 52.989 -0.365 RESID 122 (A): CB 18.525 18.525 18.767 -0.242 RESID 122 (A): H 7.944 7.944 7.689 0.255 RESID 123 (Y): N 120.931 120.931 116.753 4.178 RESID 123 (Y): C 176.060 176.060 177.564 -1.504 RESID 123 (Y): CA 60.055 60.055 60.799 -0.744 RESID 123 (Y): CB 36.482 36.482 37.229 -0.747 RESID 123 (Y): H 8.748 8.748 8.613 0.136 RESID 124 (Q): N 115.002 115.002 119.771 -4.769 RESID 124 (Q): C 178.098 178.098 178.581 -0.483 RESID 124 (Q): CA 58.640 58.640 59.364 -0.724 RESID 124 (Q): CB 26.516 26.516 27.896 -1.380 RESID 124 (Q): H 8.454 8.454 7.998 0.456 RESID 125 (S): N 114.135 114.135 115.256 -1.121 RESID 125 (S): C 179.557 179.557 176.027 3.530 RESID 125 (S): CA 61.357 61.357 60.789 0.568 RESID 125 (S): CB 61.357 61.357 63.087 -1.730 RESID 125 (S): H 7.283 7.283 7.889 -0.606 RESID 126 (F): N 113.327 113.327 122.791 -9.464 RESID 126 (F): C 174.879 174.879 176.595 -1.716 RESID 126 (F): CA 61.117 61.117 60.219 0.898 RESID 126 (F): CB 37.703 37.703 37.687 0.016 RESID 126 (F): H 6.606 6.606 7.456 -0.850 RESID 127 (E): N 119.398 119.398 118.720 0.678 RESID 127 (E): C 176.857 176.857 178.499 -1.642 RESID 127 (E): CA 58.058 58.058 59.760 -1.702 RESID 127 (E): CB 28.890 28.890 29.099 -0.209 RESID 127 (E): H 8.546 8.546 8.583 -0.037 RESID 128 (Q): N 114.754 114.754 118.430 -3.676 RESID 128 (Q): C 178.356 178.356 178.238 0.118 RESID 128 (Q): CA 58.080 58.080 59.059 -0.979 RESID 128 (Q): CB 26.995 26.995 28.734 -1.739 RESID 128 (Q): H 7.525 7.525 7.415 0.110 RESID 129 (V): N 118.194 118.194 120.702 -2.508 RESID 129 (V): C 177.756 177.756 178.427 -0.671 RESID 129 (V): CA 65.090 65.090 66.439 -1.349 RESID 129 (V): CB 30.249 30.249 31.600 -1.351 RESID 129 (V): H 7.036 7.036 7.686 -0.650 RESID 130 (V): N 119.459 119.459 119.363 0.096 RESID 130 (V): C 177.714 177.714 177.412 0.302 RESID 130 (V): CA 65.409 65.409 66.256 -0.847 RESID 130 (V): CB 29.472 29.472 30.414 -0.942 RESID 130 (V): H 7.831 7.831 8.036 -0.205 RESID 131 (N): N 117.212 117.212 119.166 -1.954 RESID 131 (N): C 178.775 178.775 177.803 0.972 RESID 131 (N): CA 54.644 54.644 56.533 -1.889 RESID 131 (N): CB 36.265 36.265 38.365 -2.100 RESID 131 (N): H 8.374 8.374 8.159 0.215 RESID 132 (E): N 118.393 118.393 119.060 -0.667 RESID 132 (E): C 179.097 179.097 177.647 1.450 RESID 132 (E): CA 57.978 57.978 58.572 -0.594 RESID 132 (E): CB 27.372 27.372 29.206 -1.834 RESID 132 (E): H 7.226 7.226 7.969 -0.743 RESID 133 (L): N 120.835 120.835 119.018 1.817 RESID 133 (L): C 178.016 178.016 176.394 1.622 RESID 133 (L): CA 56.802 56.802 56.190 0.612 RESID 133 (L): CB 39.781 39.781 42.343 -2.562 RESID 133 (L): H 7.467 7.467 7.087 0.380 RESID 134 (F): N 112.847 112.847 116.814 -3.967 RESID 134 (F): C 176.258 176.258 177.036 -0.778 RESID 134 (F): CA 56.539 56.539 55.408 1.131 RESID 134 (F): CB 37.863 37.863 39.932 -2.069 RESID 134 (F): H 6.926 6.926 8.300 -1.374 RESID 135 (R): N 123.664 123.664 121.951 1.713 RESID 135 (R): C 176.957 176.957 176.542 0.415 RESID 135 (R): CA 58.937 58.937 58.898 0.040 RESID 135 (R): CB 28.011 28.011 29.995 -1.984 RESID 135 (R): H 7.144 7.144 7.685 -0.541 RESID 136 (D): N 116.448 116.448 115.175 1.273 RESID 136 (D): C 175.339 175.339 175.587 -0.248 RESID 136 (D): CA 53.343 53.343 53.651 -0.308 RESID 136 (D): CB 39.598 39.598 42.051 -2.453 RESID 136 (D): H 8.607 8.607 8.089 0.518 RESID 137 (G): N 108.506 108.506 108.936 -0.430 RESID 137 (G): C 172.324 172.324 173.702 -1.378 RESID 137 (G): CA 42.795 42.795 45.747 -2.952 RESID 137 (G): H 7.468 7.468 7.918 -0.450 RESID 138 (V): N 120.519 120.519 123.436 -2.917 RESID 138 (V): C 174.160 174.160 173.341 0.819 RESID 138 (V): CA 61.893 61.893 62.106 -0.213 RESID 138 (V): CB 30.808 30.808 31.694 -0.886 RESID 138 (V): H 8.181 8.181 7.686 0.495 RESID 139 (N): N 115.573 115.573 125.034 -9.461 RESID 139 (N): C 174.959 174.959 175.950 -0.991 RESID 139 (N): CA 51.025 51.025 53.321 -2.296 RESID 139 (N): CB 38.639 38.639 38.993 -0.354 RESID 139 (N): H 6.261 6.261 8.438 -2.177 RESID 140 (W): N 118.231 118.231 125.635 -7.404 RESID 140 (W): C 177.976 177.976 177.983 -0.007 RESID 140 (W): CA 60.135 60.135 59.272 0.863 RESID 140 (W): CB 29.609 29.609 28.498 1.111 RESID 140 (W): H 8.413 8.413 8.228 0.185 RESID 141 (G): N 106.238 106.238 107.321 -1.083 RESID 141 (G): C 177.297 177.297 175.733 1.564 RESID 141 (G): CA 46.471 46.471 46.290 0.181 RESID 141 (G): H 8.494 8.494 8.423 0.071 RESID 142 (R): N 121.156 121.156 123.260 -2.104 RESID 142 (R): C 177.457 177.457 178.091 -0.634 RESID 142 (R): CA 57.498 57.498 58.337 -0.839 RESID 142 (R): CB 29.609 29.609 30.142 -0.533 RESID 142 (R): H 8.104 8.104 7.518 0.586 RESID 143 (I): N 120.888 120.888 119.864 1.024 RESID 143 (I): C 177.756 177.756 176.545 1.211 RESID 143 (I): CA 65.889 65.889 65.174 0.715 RESID 143 (I): CB 35.603 35.603 38.175 -2.572 RESID 143 (I): H 7.696 7.696 8.749 -1.053 RESID 144 (V): N 120.958 120.958 119.350 1.608 RESID 144 (V): C 177.557 177.557 177.938 -0.381 RESID 144 (V): CA 67.088 67.088 65.304 1.784 RESID 144 (V): CB 30.089 30.089 30.583 -0.494 RESID 144 (V): H 8.229 8.229 7.618 0.611 RESID 145 (A): N 121.229 121.229 122.965 -1.736 RESID 145 (A): C 177.999 177.999 179.500 -1.501 RESID 145 (A): CA 54.062 54.062 55.160 -1.098 RESID 145 (A): CB 16.983 16.983 18.555 -1.572 RESID 145 (A): H 7.579 7.579 7.766 -0.187 RESID 146 (F): N 119.338 119.338 119.911 -0.573 RESID 146 (F): C 179.432 179.432 176.950 2.482 RESID 146 (F): CA 61.169 61.169 61.032 0.137 RESID 146 (F): CB 37.863 37.863 40.469 -2.606 RESID 146 (F): H 7.985 7.985 8.855 -0.870 RESID 147 (F): N 119.900 119.900 120.333 -0.433 RESID 147 (F): C 177.399 177.399 177.396 0.003 RESID 147 (F): CA 59.119 59.119 59.926 -0.807 RESID 147 (F): CB 39.438 39.438 38.785 0.653 RESID 147 (F): H 7.824 7.824 9.107 -1.283 RESID 148 (S): N 114.725 114.725 115.353 -0.628 RESID 148 (S): C 177.357 177.357 176.643 0.714 RESID 148 (S): CA 63.115 63.115 61.208 1.907 RESID 148 (S): CB 61.893 61.893 62.904 -1.011 RESID 148 (S): H 8.423 8.423 7.928 0.495 RESID 149 (F): N 124.361 124.361 121.671 2.690 RESID 149 (F): C 176.338 176.338 177.142 -0.804 RESID 149 (F): CA 59.336 59.336 60.503 -1.167 RESID 149 (F): CB 37.281 37.281 38.636 -1.355 RESID 149 (F): H 9.097 9.097 7.497 1.600 RESID 150 (G): N 105.935 105.935 105.330 0.605 RESID 150 (G): C 176.398 176.398 175.894 0.504 RESID 150 (G): CA 47.030 47.030 45.748 1.282 RESID 150 (G): H 7.937 7.937 8.329 -0.392 RESID 151 (G): N 107.449 107.449 109.605 -2.156 RESID 151 (G): C 174.300 174.300 175.475 -1.175 RESID 151 (G): CA 46.950 46.950 46.773 0.177 RESID 151 (G): H 8.803 8.803 8.279 0.524 RESID 152 (A): N 124.384 124.384 123.872 0.512 RESID 152 (A): C 177.636 177.636 179.258 -1.622 RESID 152 (A): CA 54.142 54.142 53.892 0.250 RESID 152 (A): CB 17.063 17.063 18.418 -1.355 RESID 152 (A): H 8.232 8.232 7.790 0.442 RESID 153 (L): N 118.871 118.871 119.772 -0.901 RESID 153 (L): C 179.937 179.937 177.888 2.049 RESID 153 (L): CA 56.588 56.588 57.189 -0.601 RESID 153 (L): CB 40.660 40.660 41.232 -0.572 RESID 153 (L): H 8.159 8.159 7.233 0.926 RESID 154 (C): N 118.554 118.554 116.631 1.923 RESID 154 (C): C 177.332 177.332 176.504 0.828 RESID 154 (C): CA 60.296 60.296 61.859 -1.563 RESID 154 (C): CB 25.237 25.237 26.510 -1.273 RESID 154 (C): H 8.049 8.049 7.747 0.302 RESID 155 (V): N 118.474 118.474 120.492 -2.018 RESID 155 (V): C 175.723 175.723 178.134 -2.411 RESID 155 (V): CA 66.129 66.129 65.799 0.330 RESID 155 (V): CB 30.728 30.728 31.542 -0.814 RESID 155 (V): H 8.016 8.016 7.255 0.761 RESID 156 (E): N 119.114 119.114 120.488 -1.374 RESID 156 (E): C 178.036 178.036 178.964 -0.928 RESID 156 (E): CA 61.278 61.278 59.409 1.869 RESID 156 (E): CB 27.452 27.452 29.744 -2.292 RESID 156 (E): H 8.025 8.025 7.971 0.054 RESID 157 (S): N 113.391 113.391 115.661 -2.270 RESID 157 (S): C 175.299 175.299 176.509 -1.210 RESID 157 (S): CA 62.373 62.373 62.311 0.062 RESID 157 (S): CB 60.854 60.854 63.427 -2.573 RESID 157 (S): H 7.629 7.629 7.829 -0.200 RESID 158 (V): N 120.493 120.493 119.735 0.758 RESID 158 (V): C 173.977 173.977 177.339 -3.362 RESID 158 (V): CA 65.729 65.729 65.779 -0.050 RESID 158 (V): CB 29.609 29.609 31.872 -2.263 RESID 158 (V): H 7.374 7.374 7.745 -0.371 RESID 159 (D): N 123.215 123.215 117.968 5.247 RESID 159 (D): C 177.696 177.696 177.431 0.265 RESID 159 (D): CA 56.619 56.619 56.014 0.605 RESID 159 (D): CB 39.918 39.918 40.843 -0.925 RESID 159 (D): H 8.309 8.309 7.610 0.699 RESID 160 (K): N 115.648 115.648 118.282 -2.634 RESID 160 (K): C 174.839 174.839 175.358 -0.519 RESID 160 (K): CA 55.101 55.101 56.761 -1.660 RESID 160 (K): CB 30.488 30.488 33.016 -2.528 RESID 160 (K): H 7.541 7.541 7.711 -0.170 RESID 161 (E): N 113.911 113.911 117.430 -3.519 RESID 161 (E): C 175.781 175.781 174.966 0.815 RESID 161 (E): CA 56.779 56.779 57.441 -0.662 RESID 161 (E): CB 25.054 25.054 28.024 -2.970 RESID 161 (E): H 7.842 7.842 7.762 0.080 RESID 162 (M): N 118.882 118.882 122.491 -3.609 RESID 162 (M): C 176.597 176.597 176.202 0.395 RESID 162 (M): CA 52.646 52.646 56.457 -3.811 RESID 162 (M): CB 30.488 30.488 34.905 -4.417 RESID 162 (M): H 8.420 8.420 8.694 -0.274 RESID 163 (Q): N 119.366 119.366 116.904 2.462 RESID 163 (Q): C 177.397 177.397 175.092 2.305 RESID 163 (Q): CA 59.176 59.176 58.050 1.126 RESID 163 (Q): CB 26.093 26.093 27.337 -1.244 RESID 163 (Q): H 8.615 8.615 8.744 -0.129 RESID 164 (V): N 116.957 116.957 119.344 -2.387 RESID 164 (V): C 175.459 175.459 176.809 -1.350 RESID 164 (V): CA 62.852 62.852 64.055 -1.203 RESID 164 (V): CB 30.089 30.089 31.142 -1.053 RESID 164 (V): H 7.938 7.938 8.150 -0.212 RESID 165 (L): N 117.124 117.124 121.153 -4.029 RESID 165 (L): C 177.714 177.714 179.096 -1.382 RESID 165 (L): CA 55.683 55.683 58.185 -2.502 RESID 165 (L): CB 39.678 39.678 40.961 -1.283 RESID 165 (L): H 7.741 7.741 8.180 -0.439 RESID 166 (V): N 119.434 119.434 118.369 1.065 RESID 166 (V): C 176.817 176.817 178.552 -1.735 RESID 166 (V): CA 66.848 66.848 66.734 0.114 RESID 166 (V): CB 29.370 29.370 30.920 -1.550 RESID 166 (V): H 7.342 7.342 8.282 -0.940 RESID 167 (S): N 110.775 110.775 116.201 -5.426 RESID 167 (S): C 176.737 176.737 176.713 0.024 RESID 167 (S): CA 60.215 60.215 62.134 -1.919 RESID 167 (S): CB 61.654 61.654 62.953 -1.299 RESID 167 (S): H 8.099 8.099 7.832 0.267 RESID 168 (R): N 122.916 122.916 122.528 0.388 RESID 168 (R): C 175.439 175.439 178.576 -3.137 RESID 168 (R): CA 60.615 60.615 59.208 1.407 RESID 168 (R): CB 28.011 28.011 30.249 -2.238 RESID 168 (R): H 6.596 6.596 8.325 -1.729 RESID 169 (I): N 118.335 118.335 120.610 -2.275 RESID 169 (I): C 177.779 177.779 177.766 0.013 RESID 169 (I): CA 64.131 64.131 66.012 -1.881 RESID 169 (I): CB 36.961 36.961 38.090 -1.129 RESID 169 (I): H 7.928 7.928 8.600 -0.672 RESID 170 (A): N 119.271 119.271 121.194 -1.923 RESID 170 (A): C 179.195 179.195 179.472 -0.277 RESID 170 (A): CA 53.902 53.902 55.337 -1.435 RESID 170 (A): CB 16.824 16.824 17.962 -1.139 RESID 170 (A): H 7.672 7.672 8.613 -0.941 RESID 171 (A): N 120.393 120.393 121.013 -0.620 RESID 171 (A): C 180.833 180.833 179.347 1.486 RESID 171 (A): CA 54.142 54.142 54.344 -0.202 RESID 171 (A): CB 16.504 16.504 18.257 -1.753 RESID 171 (A): H 7.258 7.258 7.676 -0.418 RESID 172 (W): N 121.501 121.501 120.563 0.938 RESID 172 (W): C 179.350 179.350 178.701 0.649 RESID 172 (W): CA 57.019 57.019 59.550 -2.531 RESID 172 (W): CB 27.292 27.292 30.169 -2.877 RESID 172 (W): H 8.936 8.936 8.251 0.685 RESID 173 (M): N 117.211 117.211 117.678 -0.467 RESID 173 (M): C 176.158 176.158 178.049 -1.891 RESID 173 (M): CA 60.238 60.238 58.994 1.244 RESID 173 (M): CB 28.833 28.833 31.693 -2.860 RESID 173 (M): H 8.885 8.885 9.110 -0.225 RESID 174 (A): N 120.901 120.901 120.652 0.249 RESID 174 (A): C 178.875 178.875 179.742 -0.867 RESID 174 (A): CA 54.861 54.861 54.997 -0.136 RESID 174 (A): CB 16.687 16.687 18.058 -1.371 RESID 174 (A): H 8.206 8.206 7.919 0.287 RESID 175 (T): N 116.591 116.591 117.336 -0.745 RESID 175 (T): C 174.782 174.782 176.481 -1.699 RESID 175 (T): CA 66.209 66.209 66.853 -0.644 RESID 175 (T): CB 68.046 68.046 68.987 -0.941 RESID 175 (T): H 8.530 8.530 7.656 0.874 RESID 176 (Y): N 123.375 123.375 123.027 0.348 RESID 176 (Y): C 179.255 179.255 177.426 1.829 RESID 176 (Y): CA 62.373 62.373 60.448 1.925 RESID 176 (Y): CB 37.863 37.863 38.495 -0.632 RESID 176 (Y): H 8.822 8.822 8.151 0.671 RESID 177 (L): N 119.511 119.511 119.298 0.213 RESID 177 (L): C 177.979 177.979 178.909 -0.930 RESID 177 (L): CA 58.457 58.457 58.843 -0.386 RESID 177 (L): CB 41.276 41.276 41.208 0.069 RESID 177 (L): H 8.759 8.759 8.888 -0.129 RESID 178 (N): N 117.233 117.233 115.367 1.866 RESID 178 (N): C 176.021 176.021 177.339 -1.318 RESID 178 (N): CA 55.843 55.843 55.628 0.215 RESID 178 (N): CB 38.103 38.103 38.709 -0.606 RESID 178 (N): H 8.333 8.333 7.729 0.604 RESID 179 (D): N 115.264 115.264 119.623 -4.359 RESID 179 (D): C 177.557 177.557 177.334 0.223 RESID 179 (D): CA 55.900 55.900 56.832 -0.932 RESID 179 (D): CB 39.279 39.279 41.399 -2.120 RESID 179 (D): H 8.451 8.451 8.222 0.229 RESID 180 (H): N 111.728 111.728 112.953 -1.225 RESID 180 (H): C 175.479 175.479 174.509 0.970 RESID 180 (H): CA 55.421 55.421 55.767 -0.346 RESID 180 (H): CB 29.609 29.609 31.500 -1.891 RESID 180 (H): H 8.073 8.073 7.541 0.532 RESID 181 (L): N 116.833 116.833 121.510 -4.677 RESID 181 (L): C 176.160 176.160 177.478 -1.318 RESID 181 (L): CA 55.021 55.021 55.873 -0.852 RESID 181 (L): CB 41.756 41.756 41.355 0.401 RESID 181 (L): H 7.183 7.183 7.397 -0.214 RESID 182 (E): N 121.364 121.364 121.651 -0.287 RESID 182 (E): CA 61.014 61.014 61.657 -0.644 RESID 182 (E): CB 25.956 25.956 28.088 -2.132 RESID 182 (E): H 8.596 8.596 8.137 0.459 RESID 184 (W): N 117.804 117.804 118.747 -0.943 RESID 184 (W): C 179.217 179.217 178.792 0.425 RESID 184 (W): CA 65.672 65.672 59.880 5.792 RESID 184 (W): CB 29.073 29.073 29.749 -0.676 RESID 184 (W): H 7.070 7.070 7.557 -0.487 RESID 185 (I): N 121.825 121.825 118.675 3.150 RESID 185 (I): C 178.655 178.655 177.725 0.930 RESID 185 (I): CA 65.272 65.272 65.282 -0.010 RESID 185 (I): CB 35.945 35.945 37.216 -1.271 RESID 185 (I): H 8.396 8.396 7.947 0.449 RESID 186 (Q): N 116.489 116.489 118.253 -1.764 RESID 186 (Q): C 179.035 179.035 178.155 0.880 RESID 186 (Q): CA 57.818 57.818 58.672 -0.855 RESID 186 (Q): CB 26.813 26.813 28.566 -1.753 RESID 186 (Q): H 8.374 8.374 7.816 0.558 RESID 187 (E): N 118.764 118.764 117.482 1.282 RESID 187 (E): C 176.458 176.458 178.497 -2.039 RESID 187 (E): CA 57.019 57.019 57.161 -0.142 RESID 187 (E): CB 28.411 28.411 29.871 -1.460 RESID 187 (E): H 7.515 7.515 8.291 -0.776 RESID 188 (N): N 116.561 116.561 117.214 -0.653 RESID 188 (N): C 173.620 173.620 176.266 -2.646 RESID 188 (N): CA 52.863 52.863 55.415 -2.552 RESID 188 (N): CB 36.721 36.721 39.042 -2.321 RESID 188 (N): H 7.092 7.092 8.675 -1.583 RESID 189 (G): N 104.897 104.897 102.224 2.673 RESID 189 (G): C 175.658 175.658 173.575 2.083 RESID 189 (G): CA 44.792 44.792 44.881 -0.089 RESID 189 (G): H 7.339 7.339 7.524 -0.185 RESID 190 (G): N 108.292 108.292 108.199 0.093 RESID 190 (G): C 173.021 173.021 173.610 -0.589 RESID 190 (G): CA 43.354 43.354 44.278 -0.924 RESID 190 (G): H 8.462 8.462 8.044 0.418 RESID 191 (W): N 118.031 118.031 122.184 -4.153 RESID 191 (W): C 178.136 178.136 177.641 0.495 RESID 191 (W): CA 59.416 59.416 61.042 -1.626 RESID 191 (W): CB 28.650 28.650 29.188 -0.538 RESID 191 (W): H 8.673 8.673 8.454 0.219 RESID 192 (D): N 117.298 117.298 118.467 -1.169 RESID 192 (D): C 179.058 179.058 178.073 0.985 RESID 192 (D): CA 56.859 56.859 57.514 -0.654 RESID 192 (D): CB 39.279 39.279 40.760 -1.481 RESID 192 (D): H 8.846 8.846 8.757 0.089 RESID 193 (T): N 116.061 116.061 117.244 -1.183 RESID 193 (T): C 174.979 174.979 176.558 -1.579 RESID 193 (T): CA 65.649 65.649 66.120 -0.471 RESID 193 (T): CB 67.327 67.327 68.939 -1.612 RESID 193 (T): H 7.431 7.431 7.487 -0.056 RESID 194 (F): N 121.789 121.789 120.934 0.855 RESID 194 (F): C 176.418 176.418 177.574 -1.156 RESID 194 (F): CA 61.014 61.014 61.582 -0.568 RESID 194 (F): CB 36.881 36.881 38.251 -1.370 RESID 194 (F): H 6.527 6.527 8.903 -2.376 RESID 195 (V): N 116.988 116.988 117.590 -0.602 RESID 195 (V): C 178.078 178.078 177.902 0.176 RESID 195 (V): CA 65.752 65.752 65.916 -0.164 RESID 195 (V): CB 30.488 30.488 30.787 -0.299 RESID 195 (V): H 7.747 7.747 7.857 -0.110 RESID 196 (E): N 120.171 120.171 120.248 -0.077 RESID 196 (E): C 177.976 177.976 179.139 -1.163 RESID 196 (E): CA 58.320 58.320 59.346 -1.026 RESID 196 (E): CB 28.673 28.673 29.404 -0.730 RESID 196 (E): H 7.497 7.497 7.566 -0.069 RESID 197 (L): N 117.210 117.210 118.133 -0.923 RESID 197 (L): C 178.376 178.376 179.516 -1.140 RESID 197 (L): CA 55.900 55.900 56.152 -0.252 RESID 197 (L): CB 42.395 42.395 40.318 2.077 RESID 197 (L): H 7.626 7.626 7.443 0.183 RESID 198 (Y): N 115.681 115.681 121.651 -5.970 RESID 198 (Y): C 176.577 176.577 177.403 -0.826 RESID 198 (Y): CA 58.377 58.377 60.236 -1.859 RESID 198 (Y): CB 37.521 37.521 38.136 -0.615 RESID 198 (Y): H 8.081 8.081 7.937 0.144 RESID 199 (G): N 108.201 108.201 106.247 1.954 RESID 199 (G): C 173.640 173.640 175.102 -1.462 RESID 199 (G): CA 44.553 44.553 45.900 -1.347 RESID 199 (G): H 8.032 8.032 8.457 -0.425 RESID 200 (N): N 118.385 118.385 117.656 0.729 RESID 200 (N): C 175.081 175.081 175.767 -0.686 RESID 200 (N): CA 52.784 52.784 52.886 -0.103 RESID 200 (N): CB 37.441 37.441 40.267 -2.826 RESID 200 (N): H 8.300 8.300 7.652 0.648 RESID 201 (N): N 118.772 118.772 117.593 1.179 RESID 201 (N): C 175.239 175.239 173.492 1.747 RESID 201 (N): CA 55.660 55.660 54.756 0.904 RESID 201 (N): CB 37.441 37.441 37.803 -0.362 RESID 201 (N): H 8.351 8.351 8.519 -0.168 RESID 202 (A): N 123.312 123.312 117.132 6.180 RESID 202 (A): C 178.056 178.056 176.186 1.870 RESID 202 (A): CA 52.384 52.384 52.319 0.065 RESID 202 (A): CB 17.543 17.543 19.036 -1.493 RESID 202 (A): H 8.096 8.096 8.016 0.080 RESID 203 (A): N 121.596 121.596 121.897 -0.301 RESID 203 (A): C 178.056 178.056 177.804 0.252 RESID 203 (A): CA 52.224 52.224 52.815 -0.591 RESID 203 (A): CB 17.303 17.303 19.388 -2.085 RESID 203 (A): H 8.048 8.048 7.837 0.211 RESID 204 (A): N 122.138 122.138 121.252 0.886 RESID 204 (A): C 178.516 178.516 177.729 0.787 RESID 204 (A): CA 52.384 52.384 53.196 -0.812 RESID 204 (A): CB 17.303 17.303 18.756 -1.453 RESID 204 (A): H 7.948 7.948 8.255 -0.307 RESID 205 (E): N 118.578 118.578 116.651 1.927 RESID 205 (E): C 177.137 177.137 175.516 1.621 RESID 205 (E): CA 56.699 56.699 56.509 0.190 RESID 205 (E): CB 28.411 28.411 27.719 0.692 RESID 205 (E): H 8.204 8.204 8.791 -0.587 RESID 206 (S): N 115.312 115.312 110.798 4.514 RESID 206 (S): C 174.719 174.719 174.820 -0.101 RESID 206 (S): CA 58.377 58.377 58.584 -0.207 RESID 206 (S): CB 62.373 62.373 63.018 -0.645 RESID 206 (S): H 8.045 8.045 8.621 -0.576 RESID 207 (R): N 121.799 121.799 119.591 2.208 RESID 207 (R): C 175.978 175.978 177.360 -1.382 RESID 207 (R): CA 55.740 55.740 58.497 -2.757 RESID 207 (R): CB 28.571 28.571 30.602 -2.031 RESID 207 (R): H 7.999 7.999 8.014 -0.015 RESID 208 (K): N 121.165 121.165 117.706 3.459 RESID 208 (K): C 177.157 177.157 174.921 2.236 RESID 208 (K): CA 56.220 56.220 56.247 -0.027 RESID 208 (K): CB 31.128 31.128 33.638 -2.510 RESID 208 (K): H 8.164 8.164 7.985 0.179 RESID 209 (G): N 109.505 109.505 108.900 0.605 RESID 209 (G): C 173.900 173.900 173.629 0.271 RESID 209 (G): CA 44.553 44.553 45.460 -0.907 RESID 209 (G): H 8.342 8.342 7.731 0.611 RESID 210 (Q): N 119.207 119.207 122.031 -2.824 RESID 210 (Q): C 176.877 176.877 176.241 0.636 RESID 210 (Q): CA 55.101 55.101 55.758 -0.656 RESID 210 (Q): CB 28.011 28.011 29.677 -1.666 RESID 210 (Q): H 8.060 8.060 8.465 -0.405 RESID 211 (E): N 121.150 121.150 117.186 3.964 RESID 211 (E): C 175.741 175.741 175.475 0.266 RESID 211 (E): CA 56.300 56.300 57.436 -1.136 RESID 211 (E): CB 28.913 28.913 28.966 -0.053 RESID 211 (E): H 8.517 8.517 8.577 -0.060 N HA C CA CB H RESID 4 (M): 4.310 ----- 0.907 -0.377 -4.746 -0.337 RESID 5 (S): -0.913 ----- -0.677 -2.420 -0.743 0.061 RESID 6 (Q): 5.785 ----- 0.244 -1.135 1.921 0.429 RESID 7 (S): 3.777 ----- 0.007 -5.187 -1.079 -0.378 RESID 8 (N): 0.171 ----- 0.309 -3.076 -0.951 -0.397 RESID 9 (R): 0.667 ----- -0.204 -0.578 1.352 -0.750 RESID 10 (E): -1.940 ----- 1.225 -1.985 -1.478 0.438 RESID 11 (L): -2.501 ----- -0.282 -1.194 -2.290 0.060 RESID 12 (V): -0.933 ----- -1.347 0.305 -0.914 -0.277 RESID 13 (V): 1.753 ----- 0.992 -0.100 -3.029 0.561 RESID 14 (D): -1.472 ----- -0.952 0.421 1.031 -0.151 RESID 15 (F): -0.582 ----- 0.737 0.881 -0.870 0.240 RESID 16 (L): -4.363 ----- -3.324 -1.645 -1.903 0.488 RESID 17 (S): -1.555 ----- 0.413 0.409 -1.872 -0.360 RESID 18 (Y): 0.079 ----- 1.037 -1.811 -1.952 0.139 RESID 19 (K): 0.523 ----- 0.788 -2.869 -2.920 0.725 RESID 20 (L): -0.631 ----- 1.609 0.393 -2.324 0.929 RESID 21 (S): 2.284 ----- 1.733 -0.737 -0.429 0.604 RESID 22 (Q): 2.678 ----- 0.090 -0.482 -1.889 0.278 RESID 23 (K): 0.796 ----- 0.075 -3.738 -2.651 -0.570 RESID 24 (G): -3.077 ----- -0.324 -1.009 ----- -0.840 RESID 25 (Y): 1.620 ----- 0.247 0.073 0.928 0.089 RESID 26 (S): -3.588 ----- -0.910 -2.320 -0.521 0.266 RESID 27 (W): 5.850 ----- -3.453 -1.733 1.462 -0.055 RESID 28 (S): -1.147 ----- -4.157 5.707 -1.063 -0.467 RESID 29 (Q): 0.077 ----- 0.488 -3.068 -1.066 -0.783 RESID 30 (F): -3.352 ----- 2.104 -0.233 -1.760 -0.712 RESID 31 (S): -1.920 ----- -1.143 -1.426 -1.238 -0.002 RESID 32 (D): 1.597 ----- -0.888 -1.884 -0.596 -0.271 RESID 33 (V): 5.651 ----- -1.122 -2.832 -0.076 -0.382 RESID 34 (E): 3.751 ----- -0.170 -2.684 -0.546 -0.171 RESID 35 (E): 4.322 ----- 1.086 -0.784 -0.860 0.365 RESID 36 (N): -2.201 ----- -0.849 -0.989 -1.607 -0.312 RESID 37 (R): 3.220 ----- 0.151 -1.728 -0.552 0.028 RESID 38 (T): 0.638 ----- 0.155 -1.736 -0.467 0.085 RESID 39 (E): 1.921 ----- 0.384 -0.888 -0.600 0.257 RESID 40 (A): -1.176 ----- ----- -1.496 -2.354 0.011 RESID 42 (E): 3.169 ----- 1.134 0.213 -1.613 -0.027 RESID 43 (G): -1.626 ----- 0.302 -0.958 ----- -0.170 RESID 44 (T): 0.087 ----- 1.040 -0.325 -0.248 -0.051 RESID 45 (E): -0.834 ----- 1.063 -0.310 -2.120 0.450 RESID 46 (S): -3.985 ----- 1.543 -0.220 -1.219 -0.468 RESID 47 (E): 2.864 ----- 0.992 0.873 -2.050 0.298 RESID 48 (M): -1.496 ----- 0.784 -0.618 -1.998 -0.091 RESID 49 (E): 4.872 ----- 0.186 0.074 0.420 0.509 RESID 50 (T): 0.141 ----- ----- -1.481 -1.294 0.076 RESID 52 (S): 4.270 ----- 0.460 -0.883 -1.909 0.352 RESID 53 (A): 3.202 ----- 0.006 -0.875 -1.605 0.271 RESID 54 (I): 1.637 ----- -0.737 -1.929 0.177 -0.764 RESID 55 (N): 1.670 ----- 0.922 -0.018 -2.282 -0.058 RESID 56 (G): -1.143 ----- -0.286 -0.772 ----- -0.517 RESID 57 (N): -0.252 ----- ----- 6.451 -1.678 -0.270 RESID 59 (S): 2.252 ----- 0.395 -0.089 -1.727 -0.536 RESID 60 (W): -2.152 ----- 2.299 -1.747 1.079 -0.817 RESID 61 (H): 7.685 ----- 1.904 0.701 -0.087 -0.154 RESID 62 (L): 3.287 ----- 1.543 -1.324 -0.451 0.272 RESID 63 (A): 4.310 ----- 4.549 -0.743 -4.347 0.557 RESID 64 (D): -2.135 ----- -0.658 -1.564 -2.236 -0.910 RESID 65 (S): 0.580 ----- ----- -0.499 -2.488 0.182 RESID 67 (A): 1.799 ----- -1.130 -1.070 -0.091 0.378 RESID 68 (V): 2.588 ----- ----- -1.671 0.407 -0.547 RESID 69 (N): -1.937 ----- 0.779 -0.249 -0.478 -0.281 RESID 70 (G): -0.888 ----- 4.080 -0.811 ----- -0.091 RESID 71 (A): 1.096 ----- -0.079 -0.546 -3.377 -0.201 RESID 72 (T): -3.186 ----- 0.294 -0.423 -0.847 -0.085 RESID 73 (G): -4.691 ----- 2.086 -1.722 ----- -0.575 RESID 74 (H): -1.831 ----- 0.934 -0.006 -1.864 0.252 RESID 75 (S): 1.264 ----- 0.577 -0.240 -0.811 0.421 RESID 76 (S): 1.441 ----- 1.159 1.435 -2.472 0.649 RESID 77 (S): 0.594 ----- -0.125 -0.301 -0.463 0.454 RESID 78 (L): 4.072 ----- 0.398 -1.258 -0.676 0.090 RESID 79 (D): -1.527 ----- -0.200 0.479 -0.368 -0.332 RESID 80 (A): 2.901 ----- -2.263 -1.432 -0.840 -0.072 RESID 81 (R): -0.082 ----- -0.861 4.228 -0.431 -0.512 RESID 82 (E): 3.272 ----- 0.601 -0.638 -3.425 -0.020 RESID 83 (V): 2.760 ----- 1.303 -2.636 -1.542 0.353 RESID 84 (I): 2.285 ----- ----- -4.475 -0.918 -0.243 RESID 86 (M): 1.815 ----- -1.093 1.131 -3.620 0.012 RESID 87 (A): -6.143 ----- -1.225 -4.331 -1.845 -0.478 RESID 88 (A): 4.493 ----- 1.202 4.311 -1.680 -0.060 RESID 89 (V): 0.768 ----- 0.244 -3.282 -0.439 -0.168 RESID 90 (K): 3.134 ----- -2.420 -1.455 -4.215 0.504 RESID 91 (Q): -3.641 ----- -0.609 -1.321 -1.502 -0.583 RESID 92 (A): -2.890 ----- -0.102 -0.705 -1.860 0.037 RESID 93 (L): 1.325 ----- 0.084 -0.909 -1.235 0.696 RESID 94 (R): -1.512 ----- 0.118 0.261 -1.641 0.255 RESID 95 (E): -4.000 ----- 1.110 -1.310 -1.534 -0.119 RESID 96 (A): 2.458 ----- 1.245 -0.596 -0.879 0.785 RESID 97 (G): 1.536 ----- 2.352 -0.988 ----- 0.729 RESID 98 (D): -1.404 ----- 0.796 -0.721 -2.482 -0.205 RESID 99 (E): 0.332 ----- 0.391 -5.503 -1.121 0.493 RESID 100 (F): 2.300 ----- 1.064 -3.083 1.634 0.858 RESID 101 (E): -4.204 ----- -1.414 -2.281 -1.147 -0.239 RESID 102 (L): -0.818 ----- ----- -0.617 -0.707 -0.669 RESID 103 (R): -2.448 ----- -1.186 0.243 0.380 -0.136 RESID 104 (Y): -2.333 ----- -1.630 1.323 -1.764 -0.846 RESID 105 (R): 0.061 ----- 0.650 -1.158 -1.969 -1.077 RESID 106 (R): 0.417 ----- 0.005 -0.656 -2.903 0.999 RESID 107 (A): 3.208 ----- -1.081 1.214 -0.162 -0.072 RESID 108 (F): 5.996 ----- -0.473 -0.126 -0.078 0.227 RESID 109 (S): -2.937 ----- -0.033 -3.330 -1.141 -0.166 RESID 110 (D): -1.883 ----- 0.511 -0.355 -2.285 -0.270 RESID 111 (L): 0.314 ----- 0.615 -0.569 -0.553 0.172 RESID 112 (T): -0.670 ----- 0.714 -1.285 -0.921 0.591 RESID 113 (S): 1.136 ----- -0.203 0.535 -0.565 0.111 RESID 114 (Q): 0.020 ----- -0.116 -0.665 -2.024 -0.073 RESID 115 (L): -0.078 ----- -0.514 -0.858 -1.558 -0.263 RESID 116 (H): 3.554 ----- -1.631 0.297 -0.324 -0.108 RESID 117 (I): 7.148 ----- 1.869 -1.008 2.103 0.255 RESID 118 (T): 0.739 ----- ----- -4.677 -4.681 0.073 RESID 120 (G): 1.220 ----- 6.482 -1.276 ----- 0.816 RESID 121 (T): -1.133 ----- 2.090 -2.708 -4.789 -0.691 RESID 122 (A): -2.392 ----- -0.907 -0.365 -0.242 0.255 RESID 123 (Y): 4.178 ----- -1.504 -0.744 -0.747 0.136 RESID 124 (Q): -4.769 ----- -0.483 -0.724 -1.380 0.456 RESID 125 (S): -1.121 ----- 3.530 0.568 -1.730 -0.606 RESID 126 (F): -9.464 ----- -1.716 0.898 0.016 -0.850 RESID 127 (E): 0.678 ----- -1.642 -1.702 -0.209 -0.037 RESID 128 (Q): -3.676 ----- 0.118 -0.979 -1.739 0.110 RESID 129 (V): -2.508 ----- -0.671 -1.349 -1.351 -0.650 RESID 130 (V): 0.096 ----- 0.302 -0.847 -0.942 -0.205 RESID 131 (N): -1.954 ----- 0.972 -1.889 -2.100 0.215 RESID 132 (E): -0.667 ----- 1.450 -0.594 -1.834 -0.743 RESID 133 (L): 1.817 ----- 1.622 0.612 -2.562 0.380 RESID 134 (F): -3.967 ----- -0.778 1.131 -2.069 -1.374 RESID 135 (R): 1.713 ----- 0.415 0.040 -1.984 -0.541 RESID 136 (D): 1.273 ----- -0.248 -0.308 -2.453 0.518 RESID 137 (G): -0.430 ----- -1.378 -2.952 ----- -0.450 RESID 138 (V): -2.917 ----- 0.819 -0.213 -0.886 0.495 RESID 139 (N): -9.461 ----- -0.991 -2.296 -0.354 -2.177 RESID 140 (W): -7.404 ----- -0.007 0.863 1.111 0.185 RESID 141 (G): -1.083 ----- 1.564 0.181 ----- 0.071 RESID 142 (R): -2.104 ----- -0.634 -0.839 -0.533 0.586 RESID 143 (I): 1.024 ----- 1.211 0.715 -2.572 -1.053 RESID 144 (V): 1.608 ----- -0.381 1.784 -0.494 0.611 RESID 145 (A): -1.736 ----- -1.501 -1.098 -1.572 -0.187 RESID 146 (F): -0.573 ----- 2.482 0.137 -2.606 -0.870 RESID 147 (F): -0.433 ----- 0.003 -0.807 0.653 -1.283 RESID 148 (S): -0.628 ----- 0.714 1.907 -1.011 0.495 RESID 149 (F): 2.690 ----- -0.804 -1.167 -1.355 1.600 RESID 150 (G): 0.605 ----- 0.504 1.282 ----- -0.392 RESID 151 (G): -2.156 ----- -1.175 0.177 ----- 0.524 RESID 152 (A): 0.512 ----- -1.622 0.250 -1.355 0.442 RESID 153 (L): -0.901 ----- 2.049 -0.601 -0.572 0.926 RESID 154 (C): 1.923 ----- 0.828 -1.563 -1.273 0.302 RESID 155 (V): -2.018 ----- -2.411 0.330 -0.814 0.761 RESID 156 (E): -1.374 ----- -0.928 1.869 -2.292 0.054 RESID 157 (S): -2.270 ----- -1.210 0.062 -2.573 -0.200 RESID 158 (V): 0.758 ----- -3.362 -0.050 -2.263 -0.371 RESID 159 (D): 5.247 ----- 0.265 0.605 -0.925 0.699 RESID 160 (K): -2.634 ----- -0.519 -1.660 -2.528 -0.170 RESID 161 (E): -3.519 ----- 0.815 -0.662 -2.970 0.080 RESID 162 (M): -3.609 ----- 0.395 -3.811 -4.417 -0.274 RESID 163 (Q): 2.462 ----- 2.305 1.126 -1.244 -0.129 RESID 164 (V): -2.387 ----- -1.350 -1.203 -1.053 -0.212 RESID 165 (L): -4.029 ----- -1.382 -2.502 -1.283 -0.439 RESID 166 (V): 1.065 ----- -1.735 0.114 -1.550 -0.940 RESID 167 (S): -5.426 ----- 0.024 -1.919 -1.299 0.267 RESID 168 (R): 0.388 ----- -3.137 1.407 -2.238 -1.729 RESID 169 (I): -2.275 ----- 0.013 -1.881 -1.129 -0.672 RESID 170 (A): -1.923 ----- -0.277 -1.435 -1.139 -0.941 RESID 171 (A): -0.620 ----- 1.486 -0.202 -1.753 -0.418 RESID 172 (W): 0.938 ----- 0.649 -2.531 -2.877 0.685 RESID 173 (M): -0.467 ----- -1.891 1.244 -2.860 -0.225 RESID 174 (A): 0.249 ----- -0.867 -0.136 -1.371 0.287 RESID 175 (T): -0.745 ----- -1.699 -0.644 -0.941 0.874 RESID 176 (Y): 0.348 ----- 1.829 1.925 -0.632 0.671 RESID 177 (L): 0.213 ----- -0.930 -0.386 0.069 -0.129 RESID 178 (N): 1.866 ----- -1.318 0.215 -0.606 0.604 RESID 179 (D): -4.359 ----- 0.223 -0.932 -2.120 0.229 RESID 180 (H): -1.225 ----- 0.970 -0.346 -1.891 0.532 RESID 181 (L): -4.677 ----- -1.318 -0.852 0.401 -0.214 RESID 182 (E): -0.287 ----- ----- -0.644 -2.132 0.459 RESID 184 (W): -0.943 ----- 0.425 5.792 -0.676 -0.487 RESID 185 (I): 3.150 ----- 0.930 -0.010 -1.271 0.449 RESID 186 (Q): -1.764 ----- 0.880 -0.855 -1.753 0.558 RESID 187 (E): 1.282 ----- -2.039 -0.142 -1.460 -0.776 RESID 188 (N): -0.653 ----- -2.646 -2.552 -2.321 -1.583 RESID 189 (G): 2.673 ----- 2.083 -0.089 ----- -0.185 RESID 190 (G): 0.093 ----- -0.589 -0.924 ----- 0.418 RESID 191 (W): -4.153 ----- 0.495 -1.626 -0.538 0.219 RESID 192 (D): -1.169 ----- 0.985 -0.654 -1.481 0.089 RESID 193 (T): -1.183 ----- -1.579 -0.471 -1.612 -0.056 RESID 194 (F): 0.855 ----- -1.156 -0.568 -1.370 -2.376 RESID 195 (V): -0.602 ----- 0.176 -0.164 -0.299 -0.110 RESID 196 (E): -0.077 ----- -1.163 -1.026 -0.730 -0.069 RESID 197 (L): -0.923 ----- -1.140 -0.252 2.077 0.183 RESID 198 (Y): -5.970 ----- -0.826 -1.859 -0.615 0.144 RESID 199 (G): 1.954 ----- -1.462 -1.347 ----- -0.425 RESID 200 (N): 0.729 ----- -0.686 -0.103 -2.826 0.648 RESID 201 (N): 1.179 ----- 1.747 0.904 -0.362 -0.168 RESID 202 (A): 6.180 ----- 1.870 0.065 -1.493 0.080 RESID 203 (A): -0.301 ----- 0.252 -0.591 -2.085 0.211 RESID 204 (A): 0.886 ----- 0.787 -0.812 -1.453 -0.307 RESID 205 (E): 1.927 ----- 1.621 0.190 0.692 -0.587 RESID 206 (S): 4.514 ----- -0.101 -0.207 -0.645 -0.576 RESID 207 (R): 2.208 ----- -1.382 -2.757 -2.031 -0.015 RESID 208 (K): 3.459 ----- 2.236 -0.027 -2.510 0.179 RESID 209 (G): 0.605 ----- 0.271 -0.907 ----- 0.611 RESID 210 (Q): -2.824 ----- 0.636 -0.656 -1.666 -0.405 RESID 211 (E): 3.964 ----- 0.266 -1.136 -0.053 -0.060 DATA CS_STAT_INFO N RMS: 2.837 ppm Count: 202 Average Difference: -0.016 +/- 2.844 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: 1.419 ppm Count: 192 Average Difference: -0.081 +/- 1.420 ppm DATA CS_STAT_INFO CA RMS: 1.731 ppm Count: 202 Average Difference: 0.656 +/- 1.605 ppm DATA CS_STAT_INFO CB RMS: 1.823 ppm Count: 187 Average Difference: 1.244 +/- 1.336 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 202 Average Difference: 0.056 +/- 0.561 ppm