For BMRB entry 19195: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 173.278 5.622 RESID 2 (S): CA 57.200 57.200 57.961 -0.761 RESID 3 (S): N 121.400 121.400 121.528 -0.128 RESID 3 (S): C 174.700 174.700 173.986 0.714 RESID 3 (S): CA 54.500 54.500 58.699 -4.199 RESID 3 (S): CB 63.800 63.800 62.694 1.106 RESID 3 (S): H 7.600 7.600 8.724 -1.124 RESID 4 (S): N 118.232 118.232 120.565 -2.333 RESID 4 (S): HA 4.352 4.352 4.509 -0.157 RESID 4 (S): C 175.000 175.000 175.355 -0.355 RESID 4 (S): CA 58.739 58.739 57.901 0.838 RESID 4 (S): CB 63.735 63.735 63.103 0.632 RESID 4 (S): H 8.245 8.245 8.044 0.201 RESID 5 (G): N 111.015 111.015 114.462 -3.447 RESID 5 (G): C 175.900 175.900 174.149 1.751 RESID 5 (G): CA 45.178 45.178 44.899 0.279 RESID 5 (G): H 8.282 8.282 8.747 -0.465 RESID 6 (V): N 119.582 119.582 119.592 -0.010 RESID 6 (V): HA 4.336 4.336 4.262 0.074 RESID 6 (V): CA 61.360 61.360 60.818 0.542 RESID 6 (V): CB 33.324 33.324 34.379 -1.055 RESID 6 (V): H 7.829 7.829 7.645 0.184 RESID 7 (T): N 118.152 118.152 116.077 2.075 RESID 7 (T): HA 4.319 4.319 4.612 -0.293 RESID 7 (T): CA 61.162 61.162 60.138 1.024 RESID 7 (T): CB 71.098 71.098 71.823 -0.726 RESID 7 (T): H 8.366 8.366 8.318 0.048 RESID 8 (A): N 124.443 124.443 124.312 0.131 RESID 8 (A): HA 4.013 4.013 4.214 -0.201 RESID 8 (A): CA 55.321 55.321 54.872 0.449 RESID 8 (A): CB 17.954 17.954 18.484 -0.530 RESID 8 (A): H 8.796 8.796 8.708 0.088 RESID 9 (E): N 118.606 118.606 118.938 -0.332 RESID 9 (E): HA 3.922 3.922 4.055 -0.133 RESID 9 (E): C 169.300 169.300 178.947 -9.647 RESID 9 (E): CA 60.093 60.093 59.248 0.845 RESID 9 (E): CB 28.933 28.933 28.834 0.099 RESID 9 (E): H 8.646 8.646 8.578 0.068 RESID 10 (Q): N 121.225 121.225 119.768 1.457 RESID 10 (Q): HA 3.693 3.693 4.050 -0.357 RESID 10 (Q): C 177.800 177.800 178.289 -0.489 RESID 10 (Q): CA 58.328 58.328 59.130 -0.802 RESID 10 (Q): CB 28.672 28.672 28.842 -0.170 RESID 10 (Q): H 7.685 7.685 8.495 -0.810 RESID 11 (M): N 118.608 118.608 115.364 3.244 RESID 11 (M): HA 4.312 4.312 4.736 -0.424 RESID 11 (M): C 178.800 178.800 177.585 1.215 RESID 11 (M): CA 57.764 57.764 57.682 0.082 RESID 11 (M): CB 30.911 30.911 31.873 -0.962 RESID 11 (M): H 8.346 8.346 8.079 0.267 RESID 12 (Q): N 118.886 118.886 115.733 3.153 RESID 12 (Q): HA 4.054 4.054 4.340 -0.286 RESID 12 (Q): C 178.500 178.500 178.044 0.456 RESID 12 (Q): CA 58.776 58.776 57.146 1.630 RESID 12 (Q): CB 28.168 28.168 29.417 -1.249 RESID 12 (Q): H 7.737 7.737 7.770 -0.033 RESID 13 (E): N 121.503 121.503 121.539 -0.036 RESID 13 (E): HA 4.057 4.057 4.160 -0.103 RESID 13 (E): C 170.100 170.100 178.699 -8.599 RESID 13 (E): CA 59.477 59.477 58.454 1.023 RESID 13 (E): CB 29.118 29.118 29.555 -0.437 RESID 13 (E): H 7.614 7.614 8.059 -0.445 RESID 14 (F): N 119.656 119.656 119.760 -0.104 RESID 14 (F): HA 5.120 5.120 4.669 0.451 RESID 14 (F): C 178.400 178.400 177.146 1.254 RESID 14 (F): CA 57.878 57.878 59.724 -1.846 RESID 14 (F): CB 37.830 37.830 39.130 -1.300 RESID 14 (F): H 8.661 8.661 8.866 -0.205 RESID 15 (K): N 121.752 121.752 119.946 1.806 RESID 15 (K): HA 4.030 4.030 2.504 1.526 RESID 15 (K): C 177.600 177.600 177.551 0.049 RESID 15 (K): CA 59.095 59.095 58.438 0.657 RESID 15 (K): CB 32.008 32.008 31.530 0.477 RESID 15 (K): H 8.620 8.620 7.546 1.074 RESID 16 (Q): N 117.648 117.648 117.023 0.625 RESID 16 (Q): HA 4.132 4.132 3.912 0.220 RESID 16 (Q): C 169.500 169.500 178.229 -8.729 RESID 16 (Q): CA 59.172 59.172 58.141 1.031 RESID 16 (Q): CB 28.548 28.548 28.128 0.420 RESID 16 (Q): H 7.994 7.994 7.647 0.347 RESID 17 (S): N 115.990 115.990 118.257 -2.267 RESID 17 (S): HA 4.353 4.353 4.354 -0.001 RESID 17 (S): C 175.100 175.100 176.904 -1.804 RESID 17 (S): CA 61.404 61.404 61.398 0.007 RESID 17 (S): CB 62.851 62.851 63.159 -0.308 RESID 17 (S): H 8.238 8.238 8.048 0.190 RESID 18 (F): N 124.236 124.236 118.934 5.302 RESID 18 (F): HA 3.626 3.626 4.792 -1.166 RESID 18 (F): C 177.400 177.400 177.440 -0.040 RESID 18 (F): CA 62.408 62.408 58.331 4.077 RESID 18 (F): CB 40.164 40.164 37.678 2.486 RESID 18 (F): H 8.605 8.605 7.804 0.801 RESID 19 (D): N 116.393 116.393 122.615 -6.222 RESID 19 (D): HA 4.297 4.297 4.365 -0.068 RESID 19 (D): C 178.900 178.900 178.705 0.195 RESID 19 (D): CA 57.151 57.151 58.287 -1.136 RESID 19 (D): CB 40.100 40.100 40.495 -0.395 RESID 19 (D): H 8.539 8.539 7.357 1.182 RESID 20 (A): N 121.291 121.291 121.698 -0.407 RESID 20 (A): HA 3.865 3.865 3.984 -0.119 RESID 20 (A): C 169.300 169.300 178.493 -9.193 RESID 20 (A): CA 54.443 54.443 54.559 -0.116 RESID 20 (A): CB 17.830 17.830 18.505 -0.675 RESID 20 (A): H 7.600 7.600 7.999 -0.399 RESID 21 (F): N 114.007 114.007 113.871 0.136 RESID 21 (F): HA 4.287 4.287 4.610 -0.323 RESID 21 (F): C 175.000 175.000 175.070 -0.070 RESID 21 (F): CA 59.469 59.469 58.315 1.154 RESID 21 (F): CB 39.508 39.508 39.554 -0.046 RESID 21 (F): H 7.308 7.308 7.753 -0.445 RESID 22 (D): N 122.514 122.514 119.864 2.650 RESID 22 (D): HA 4.402 4.402 4.948 -0.546 RESID 22 (D): C 177.500 177.500 176.421 1.079 RESID 22 (D): CA 52.146 52.146 52.910 -0.764 RESID 22 (D): CB 38.170 38.170 43.972 -5.802 RESID 22 (D): H 7.356 7.356 7.726 -0.370 RESID 23 (G): N 111.760 111.760 109.137 2.623 RESID 23 (G): C 174.300 174.300 173.977 0.323 RESID 23 (G): CA 47.327 47.327 45.380 1.947 RESID 23 (G): H 7.578 7.578 8.589 -1.011 RESID 24 (N): N 113.459 113.459 119.530 -6.071 RESID 24 (N): HA 4.578 4.578 4.803 -0.225 RESID 24 (N): C 175.100 175.100 175.418 -0.318 RESID 24 (N): CA 50.900 50.900 53.109 -2.209 RESID 24 (N): CB 36.737 36.737 40.117 -3.380 RESID 24 (N): H 7.506 7.506 8.619 -1.113 RESID 25 (H): N 115.226 115.226 117.621 -2.395 RESID 25 (H): HA 4.194 4.194 4.509 -0.315 RESID 25 (H): C 174.100 174.100 174.430 -0.330 RESID 25 (H): CA 56.193 56.193 57.752 -1.559 RESID 25 (H): CB 26.312 26.312 28.622 -2.310 RESID 25 (H): H 7.567 7.567 9.312 -1.745 RESID 26 (D): N 118.449 118.449 117.812 0.637 RESID 26 (D): HA 4.650 4.650 4.602 0.048 RESID 26 (D): CA 53.145 53.145 54.263 -1.118 RESID 26 (D): CB 40.831 40.831 40.629 0.202 RESID 26 (D): H 8.209 8.209 8.371 -0.162 RESID 27 (G): N 113.412 113.412 107.241 6.171 RESID 27 (G): C 172.600 172.600 172.829 -0.229 RESID 27 (G): CA 45.746 45.746 44.778 0.968 RESID 27 (G): H 10.418 10.418 8.490 1.928 RESID 28 (I): N 117.354 117.354 114.422 2.932 RESID 28 (I): HA 4.773 4.773 4.590 0.183 RESID 28 (I): C 175.500 175.500 172.783 2.717 RESID 28 (I): CA 58.674 58.674 58.525 0.149 RESID 28 (I): CB 42.992 42.992 41.576 1.416 RESID 28 (I): H 7.656 7.656 7.120 0.536 RESID 29 (L): N 126.371 126.371 120.650 5.721 RESID 29 (L): HA 5.405 5.405 5.164 0.241 RESID 29 (L): C 176.000 176.000 175.126 0.874 RESID 29 (L): CA 52.435 52.435 52.701 -0.266 RESID 29 (L): CB 41.776 41.776 46.467 -4.691 RESID 29 (L): H 8.920 8.920 8.278 0.642 RESID 30 (D): N 125.973 125.973 125.025 0.948 RESID 30 (D): HA 4.658 4.658 4.716 -0.058 RESID 30 (D): C 174.700 174.700 176.728 -2.028 RESID 30 (D): CA 52.633 52.633 53.566 -0.933 RESID 30 (D): CB 40.606 40.606 43.536 -2.930 RESID 30 (D): H 9.230 9.230 8.428 0.802 RESID 31 (K): N 116.128 116.128 123.506 -7.378 RESID 31 (K): HA 3.583 3.583 4.207 -0.624 RESID 31 (K): C 170.100 170.100 178.646 -8.546 RESID 31 (K): CA 60.769 60.769 59.565 1.204 RESID 31 (K): CB 33.070 33.070 32.541 0.529 RESID 31 (K): H 8.140 8.140 8.626 -0.486 RESID 32 (L): N 120.781 120.781 117.426 3.355 RESID 32 (L): HA 4.126 4.126 4.136 -0.010 RESID 32 (L): C 177.500 177.500 179.330 -1.830 RESID 32 (L): CA 57.668 57.668 58.135 -0.467 RESID 32 (L): CB 41.405 41.405 41.298 0.107 RESID 32 (L): H 8.005 8.005 8.621 -0.616 RESID 33 (E): N 124.356 124.356 117.088 7.268 RESID 33 (E): HA 4.113 4.113 4.328 -0.215 RESID 33 (E): CA 59.037 59.037 57.328 1.710 RESID 33 (E): CB 31.189 31.189 29.185 2.004 RESID 33 (E): H 8.790 8.790 7.938 0.852 RESID 34 (F): N 118.327 118.327 123.136 -4.809 RESID 34 (F): HA 4.300 4.300 4.193 0.107 RESID 34 (F): C 176.500 176.500 176.501 -0.001 RESID 34 (F): CA 59.766 59.766 59.629 0.137 RESID 34 (F): CB 36.975 36.975 39.030 -2.055 RESID 34 (F): H 9.487 9.487 8.710 0.777 RESID 35 (R): N 121.806 121.806 119.453 2.353 RESID 35 (R): HA 3.118 3.118 3.496 -0.378 RESID 35 (R): C 178.700 178.700 177.765 0.935 RESID 35 (R): CA 59.739 59.739 60.459 -0.720 RESID 35 (R): CB 29.600 29.600 30.057 -0.457 RESID 35 (R): H 7.099 7.099 8.462 -1.363 RESID 36 (S): N 115.789 115.789 115.556 0.233 RESID 36 (S): HA 3.957 3.957 4.172 -0.215 RESID 36 (S): CA 61.673 61.673 61.368 0.305 RESID 36 (S): CB 62.650 62.650 63.083 -0.433 RESID 36 (S): H 7.690 7.690 7.813 -0.123 RESID 37 (C): N 123.683 123.683 121.719 1.964 RESID 37 (C): HA 2.067 2.067 2.749 -0.682 RESID 37 (C): CA 61.148 61.148 63.171 -2.023 RESID 37 (C): CB 26.027 26.027 26.994 -0.967 RESID 37 (C): H 7.528 7.528 8.029 -0.501 RESID 38 (L): N 117.642 117.642 118.445 -0.803 RESID 38 (L): HA 3.701 3.701 3.601 0.100 RESID 38 (L): C 170.300 170.300 178.233 -7.933 RESID 38 (L): CA 58.198 58.198 57.098 1.100 RESID 38 (L): CB 41.143 41.143 40.684 0.459 RESID 38 (L): H 7.901 7.901 8.121 -0.220 RESID 39 (S): N 115.268 115.268 116.875 -1.607 RESID 39 (S): HA 4.118 4.118 4.721 -0.603 RESID 39 (S): C 178.300 178.300 177.530 0.770 RESID 39 (S): CA 61.488 61.488 61.313 0.174 RESID 39 (S): CB 62.551 62.551 62.891 -0.340 RESID 39 (S): H 8.344 8.344 7.588 0.756 RESID 40 (S): N 119.842 119.842 117.798 2.044 RESID 40 (S): HA 4.253 4.253 4.283 -0.030 RESID 40 (S): C 175.800 175.800 175.275 0.525 RESID 40 (S): CA 61.687 61.687 60.580 1.107 RESID 40 (S): CB 63.050 63.050 62.942 0.108 RESID 40 (S): H 7.900 7.900 8.232 -0.332 RESID 41 (M): N 117.799 117.799 118.704 -0.905 RESID 41 (M): HA 4.427 4.427 4.396 0.031 RESID 41 (M): C 176.200 176.200 176.273 -0.073 RESID 41 (M): CA 56.154 56.154 55.929 0.224 RESID 41 (M): CB 34.320 34.320 33.707 0.613 RESID 41 (M): H 7.364 7.364 7.711 -0.347 RESID 42 (G): N 107.942 107.942 107.018 0.924 RESID 42 (G): C 175.100 175.100 174.645 0.455 RESID 42 (G): CA 46.107 46.107 45.349 0.758 RESID 42 (G): H 7.741 7.741 7.697 0.043 RESID 43 (L): N 118.548 118.548 120.212 -1.664 RESID 43 (L): HA 4.192 4.192 4.598 -0.406 RESID 43 (L): C 176.200 176.200 177.597 -1.397 RESID 43 (L): CA 55.772 55.772 56.420 -0.648 RESID 43 (L): CB 43.192 43.192 43.052 0.140 RESID 43 (L): H 7.721 7.721 8.261 -0.540 RESID 44 (I): N 112.479 112.479 111.760 0.719 RESID 44 (I): HA 4.327 4.327 4.358 -0.031 RESID 44 (I): C 174.200 174.200 173.941 0.259 RESID 44 (I): CA 58.969 58.969 60.030 -1.061 RESID 44 (I): CB 41.218 41.218 40.797 0.421 RESID 44 (I): H 7.024 7.024 7.658 -0.634 RESID 45 (D): N 123.389 123.389 125.316 -1.927 RESID 45 (D): HA 4.513 4.513 4.840 -0.327 RESID 45 (D): C 176.000 176.000 176.492 -0.492 RESID 45 (D): CA 54.284 54.284 52.781 1.503 RESID 45 (D): CB 41.201 41.201 45.204 -4.003 RESID 45 (D): H 8.424 8.424 8.273 0.151 RESID 46 (I): N 121.098 121.098 117.212 3.886 RESID 46 (I): HA 3.875 3.875 4.309 -0.434 RESID 46 (I): C 175.500 175.500 175.628 -0.128 RESID 46 (I): CA 61.644 61.644 60.599 1.045 RESID 46 (I): CB 38.912 38.912 35.929 2.982 RESID 46 (I): H 7.972 7.972 8.424 -0.452 RESID 47 (D): N 123.479 123.479 124.334 -0.855 RESID 47 (D): HA 4.530 4.530 4.374 0.156 RESID 47 (D): C 176.000 176.000 176.564 -0.564 RESID 47 (D): CA 53.801 53.801 57.364 -3.563 RESID 47 (D): CB 41.216 41.216 41.417 -0.201 RESID 47 (D): H 8.138 8.138 7.799 0.339 RESID 48 (F): N 122.260 122.260 116.864 5.396 RESID 48 (F): HA 4.534 4.534 4.859 -0.325 RESID 48 (F): C 176.400 176.400 174.913 1.487 RESID 48 (F): CA 58.067 58.067 55.520 2.547 RESID 48 (F): CB 39.188 39.188 38.140 1.048 RESID 48 (F): H 8.174 8.174 7.884 0.290 RESID 49 (T): N 115.040 115.040 122.043 -7.003 RESID 49 (T): HA 4.188 4.188 4.071 0.117 RESID 49 (T): C 175.500 175.500 175.660 -0.160 RESID 49 (T): CA 62.578 62.578 64.513 -1.935 RESID 49 (T): CB 69.866 69.866 68.739 1.127 RESID 49 (T): H 8.251 8.251 8.613 -0.362 RESID 50 (G): N 111.084 111.084 115.037 -3.953 RESID 50 (G): CA 45.502 45.502 45.002 0.500 RESID 50 (G): H 7.848 7.848 9.120 -1.272 RESID 51 (G): N 109.185 109.185 107.684 1.501 RESID 51 (G): CA 45.027 45.027 43.934 1.093 RESID 51 (G): H 8.053 8.053 7.595 0.458 RESID 52 (E): N 121.293 121.293 120.853 0.440 RESID 52 (E): HA 4.180 4.180 4.035 0.145 RESID 52 (E): C 176.300 176.300 177.112 -0.812 RESID 52 (E): CA 56.886 56.886 57.989 -1.103 RESID 52 (E): CB 30.180 30.180 29.237 0.943 RESID 52 (E): H 8.283 8.283 7.892 0.391 RESID 53 (D): N 123.950 123.950 123.647 0.303 RESID 53 (D): HA 4.619 4.619 4.225 0.394 RESID 53 (D): C 176.200 176.200 176.825 -0.625 RESID 53 (D): CA 54.205 54.205 56.877 -2.672 RESID 53 (D): CB 41.734 41.734 40.267 1.468 RESID 53 (D): H 8.653 8.653 8.732 -0.079 RESID 54 (A): N 125.053 125.053 121.368 3.685 RESID 54 (A): HA 4.090 4.090 3.919 0.171 RESID 54 (A): C 170.500 170.500 179.470 -8.970 RESID 54 (A): CA 55.025 55.025 55.017 0.008 RESID 54 (A): CB 18.681 18.681 18.728 -0.047 RESID 54 (A): H 8.274 8.274 7.801 0.473 RESID 55 (Q): N 119.004 119.004 118.102 0.902 RESID 55 (Q): HA 4.059 4.059 4.032 0.027 RESID 55 (Q): C 178.700 178.700 178.487 0.213 RESID 55 (Q): CA 58.824 58.824 58.921 -0.097 RESID 55 (Q): CB 28.216 28.216 28.594 -0.378 RESID 55 (Q): H 8.223 8.223 8.128 0.095 RESID 56 (Y): N 120.546 120.546 119.743 0.803 RESID 56 (Y): HA 4.151 4.151 4.239 -0.088 RESID 56 (Y): C 176.600 176.600 177.166 -0.566 RESID 56 (Y): CA 60.802 60.802 58.117 2.685 RESID 56 (Y): CB 37.560 37.560 38.040 -0.480 RESID 56 (Y): H 8.210 8.210 7.839 0.371 RESID 57 (D): N 119.988 119.988 120.729 -0.741 RESID 57 (D): HA 3.835 3.835 3.990 -0.155 RESID 57 (D): C 178.100 178.100 178.055 0.045 RESID 57 (D): CA 58.013 58.013 57.857 0.156 RESID 57 (D): CB 40.070 40.070 40.665 -0.595 RESID 57 (D): H 8.399 8.399 8.609 -0.210 RESID 58 (A): N 120.051 120.051 120.967 -0.916 RESID 58 (A): HA 4.055 4.055 4.203 -0.148 RESID 58 (A): C 170.300 170.300 179.307 -9.007 RESID 58 (A): CA 55.069 55.069 54.876 0.193 RESID 58 (A): CB 17.960 17.960 18.612 -0.652 RESID 58 (A): H 7.311 7.311 7.963 -0.652 RESID 59 (I): N 120.713 120.713 117.437 3.276 RESID 59 (I): HA 3.673 3.673 4.038 -0.365 RESID 59 (I): C 177.900 177.900 177.506 0.394 RESID 59 (I): CA 65.433 65.433 63.810 1.623 RESID 59 (I): CB 38.891 38.891 38.584 0.307 RESID 59 (I): H 7.491 7.491 7.835 -0.344 RESID 60 (Y): N 120.054 120.054 121.567 -1.513 RESID 60 (Y): HA 3.616 3.616 4.135 -0.519 RESID 60 (Y): C 178.300 178.300 177.097 1.203 RESID 60 (Y): CA 62.789 62.789 61.659 1.130 RESID 60 (Y): CB 37.908 37.908 38.056 -0.148 RESID 60 (Y): H 8.579 8.579 8.929 -0.350 RESID 61 (N): N 118.196 118.196 116.838 1.358 RESID 61 (N): HA 4.069 4.069 4.223 -0.154 RESID 61 (N): C 177.400 177.400 176.344 1.056 RESID 61 (N): CA 56.137 56.137 56.061 0.076 RESID 61 (N): CB 37.892 37.892 38.634 -0.742 RESID 61 (N): H 8.423 8.423 8.461 -0.038 RESID 62 (N): N 119.601 119.601 116.736 2.865 RESID 62 (N): HA 4.386 4.386 4.577 -0.191 RESID 62 (N): CA 55.792 55.792 55.414 0.378 RESID 62 (N): CB 38.785 38.785 39.131 -0.346 RESID 62 (N): H 7.842 7.842 7.722 0.120 RESID 63 (V): N 119.736 119.736 117.893 1.843 RESID 63 (V): HA 3.578 3.578 3.961 -0.383 RESID 63 (V): CA 65.435 65.435 64.111 1.324 RESID 63 (V): CB 31.940 31.940 32.700 -0.760 RESID 63 (V): H 8.236 8.236 7.964 0.272 RESID 64 (T): N 106.873 106.873 110.554 -3.681 RESID 64 (T): HA 3.741 3.741 4.475 -0.734 RESID 64 (T): C 176.700 176.700 174.502 2.198 RESID 64 (T): CA 63.553 63.553 61.145 2.408 RESID 64 (T): CB 69.964 69.964 69.396 0.568 RESID 64 (T): H 7.489 7.489 7.798 -0.309 RESID 65 (K): N 117.048 117.048 124.469 -7.421 RESID 65 (K): HA 3.834 3.834 4.482 -0.648 RESID 65 (K): C 176.900 176.900 176.422 0.478 RESID 65 (K): CA 57.080 57.080 56.037 1.043 RESID 65 (K): CB 30.114 30.114 32.998 -2.884 RESID 65 (K): H 7.486 7.486 8.977 -1.491 RESID 66 (G): N 105.864 105.864 107.645 -1.781 RESID 66 (G): C 175.300 175.300 173.508 1.792 RESID 66 (G): CA 45.113 45.113 45.433 -0.320 RESID 66 (G): H 7.916 7.916 8.214 -0.298 RESID 67 (E): N 120.432 120.432 119.519 0.913 RESID 67 (E): HA 4.199 4.199 4.454 -0.255 RESID 67 (E): C 175.900 175.900 175.123 0.777 RESID 67 (E): CA 56.148 56.148 54.685 1.463 RESID 67 (E): CB 30.096 30.096 32.016 -1.919 RESID 67 (E): H 7.497 7.497 7.611 -0.114 RESID 68 (N): N 119.053 119.053 120.774 -1.721 RESID 68 (N): HA 4.684 4.684 4.890 -0.206 RESID 68 (N): C 174.600 174.600 175.071 -0.471 RESID 68 (N): CA 53.020 53.020 52.394 0.626 RESID 68 (N): CB 37.355 37.355 39.368 -2.013 RESID 68 (N): H 8.575 8.575 8.462 0.113 RESID 69 (G): N 110.097 110.097 112.355 -2.258 RESID 69 (G): C 171.800 171.800 173.271 -1.471 RESID 69 (G): CA 43.903 43.903 44.626 -0.723 RESID 69 (G): H 7.195 7.195 8.140 -0.945 RESID 70 (V): N 121.816 121.816 116.768 5.048 RESID 70 (V): HA 3.542 3.542 4.410 -0.868 RESID 70 (V): C 175.200 175.200 174.799 0.401 RESID 70 (V): CA 62.807 62.807 61.002 1.806 RESID 70 (V): CB 32.625 32.625 30.918 1.707 RESID 70 (V): H 9.166 9.166 8.183 0.983 RESID 71 (S): N 124.469 124.469 122.439 2.030 RESID 71 (S): HA 4.719 4.719 4.650 0.069 RESID 71 (S): C 174.700 174.700 175.977 -1.277 RESID 71 (S): CA 56.645 56.645 57.092 -0.447 RESID 71 (S): CB 65.072 65.072 65.294 -0.222 RESID 71 (S): H 8.748 8.748 8.048 0.700 RESID 72 (F): N 123.011 123.011 117.476 5.535 RESID 72 (F): HA 3.637 3.637 4.573 -0.936 RESID 72 (F): C 176.800 176.800 177.019 -0.219 RESID 72 (F): CA 61.722 61.722 60.052 1.670 RESID 72 (F): CB 38.009 38.009 38.127 -0.118 RESID 72 (F): H 9.167 9.167 8.415 0.752 RESID 73 (D): N 116.787 116.787 122.352 -5.565 RESID 73 (D): HA 3.941 3.941 4.368 -0.427 RESID 73 (D): C 178.900 178.900 177.795 1.105 RESID 73 (D): CA 57.564 57.564 56.761 0.803 RESID 73 (D): CB 40.400 40.400 40.928 -0.528 RESID 73 (D): H 8.256 8.256 7.330 0.926 RESID 74 (N): N 119.445 119.445 119.014 0.431 RESID 74 (N): HA 4.452 4.452 4.381 0.071 RESID 74 (N): C 177.600 177.600 177.774 -0.174 RESID 74 (N): CA 55.282 55.282 56.483 -1.201 RESID 74 (N): CB 37.071 37.071 38.644 -1.573 RESID 74 (N): H 7.566 7.566 7.598 -0.032 RESID 75 (Y): N 125.730 125.730 121.359 4.371 RESID 75 (Y): HA 3.835 3.835 4.074 -0.239 RESID 75 (Y): C 176.200 176.200 177.316 -1.116 RESID 75 (Y): CA 62.040 62.040 62.191 -0.151 RESID 75 (Y): CB 38.956 38.956 38.721 0.235 RESID 75 (Y): H 8.566 8.566 8.513 0.053 RESID 76 (V): N 119.563 119.563 118.953 0.610 RESID 76 (V): HA 2.514 2.514 3.519 -1.005 RESID 76 (V): C 177.100 177.100 177.837 -0.737 RESID 76 (V): CA 66.698 66.698 66.480 0.218 RESID 76 (V): CB 31.477 31.477 31.070 0.407 RESID 76 (V): H 8.183 8.183 7.884 0.299 RESID 77 (Q): N 116.604 116.604 119.163 -2.559 RESID 77 (Q): HA 3.666 3.666 3.916 -0.250 RESID 77 (Q): C 177.700 177.700 177.982 -0.282 RESID 77 (Q): CA 58.942 58.942 59.173 -0.231 RESID 77 (Q): CB 28.026 28.026 28.787 -0.761 RESID 77 (Q): H 7.252 7.252 8.330 -1.078 RESID 78 (Y): N 119.637 119.637 120.690 -1.053 RESID 78 (Y): HA 4.089 4.089 4.292 -0.203 RESID 78 (Y): C 177.300 177.300 177.521 -0.221 RESID 78 (Y): CA 61.104 61.104 61.323 -0.219 RESID 78 (Y): CB 38.676 38.676 38.770 -0.094 RESID 78 (Y): H 7.546 7.546 7.630 -0.084 RESID 79 (M): N 117.108 117.108 117.744 -0.636 RESID 79 (M): HA 3.733 3.733 3.949 -0.216 RESID 79 (M): C 169.500 169.500 178.193 -8.693 RESID 79 (M): CA 55.881 55.881 56.658 -0.777 RESID 79 (M): CB 31.061 31.061 31.677 -0.616 RESID 79 (M): H 8.167 8.167 8.710 -0.543 RESID 80 (K): N 120.568 120.568 118.452 2.116 RESID 80 (K): HA 3.958 3.958 4.081 -0.123 RESID 80 (K): C 178.100 178.100 178.942 -0.842 RESID 80 (K): CA 58.844 58.844 58.277 0.567 RESID 80 (K): CB 32.027 32.027 32.239 -0.212 RESID 80 (K): H 8.287 8.287 8.484 -0.197 RESID 81 (E): N 119.434 119.434 121.063 -1.629 RESID 81 (E): HA 3.987 3.987 4.021 -0.034 RESID 81 (E): C 178.400 178.400 178.240 0.160 RESID 81 (E): CA 58.205 58.205 59.521 -1.316 RESID 81 (E): CB 29.297 29.297 29.503 -0.206 RESID 81 (E): H 7.466 7.466 7.569 -0.103 RESID 82 (K): N 119.075 119.075 116.437 2.638 RESID 82 (K): HA 3.944 3.944 4.007 -0.063 RESID 82 (K): CA 56.567 56.567 56.818 -0.251 RESID 82 (K): CB 31.055 31.055 31.638 -0.583 RESID 82 (K): H 7.665 7.665 7.525 0.140 RESID 83 (N): N 118.984 118.984 118.807 0.177 RESID 83 (N): HA 4.533 4.533 4.366 0.167 RESID 83 (N): C 177.400 177.400 177.218 0.182 RESID 83 (N): CA 54.286 54.286 56.440 -2.154 RESID 83 (N): CB 39.094 39.094 38.574 0.520 RESID 83 (N): H 7.873 7.873 8.222 -0.349 RESID 84 (D): N 121.016 121.016 117.704 3.312 RESID 84 (D): HA 4.482 4.482 4.613 -0.131 RESID 84 (D): CA 54.956 54.956 55.618 -0.662 RESID 84 (D): CB 40.994 40.994 40.521 0.473 RESID 84 (D): H 7.934 7.934 7.733 0.201 RESID 85 (E): N 120.466 120.466 118.315 2.151 RESID 85 (E): HA 4.107 4.107 4.253 -0.146 RESID 85 (E): CA 56.722 56.722 56.985 -0.263 RESID 85 (E): CB 30.231 30.231 30.683 -0.452 RESID 85 (E): H 7.866 7.866 7.825 0.041 RESID 86 (N): N 120.117 120.117 118.339 1.778 RESID 86 (N): HA 4.752 4.752 4.949 -0.197 RESID 86 (N): CA 51.239 51.239 50.909 0.330 RESID 86 (N): CB 38.680 38.680 38.709 -0.029 RESID 86 (N): H 8.025 8.025 7.628 0.397 RESID 87 (P): HA 4.358 4.358 4.501 -0.143 RESID 87 (P): CA 62.726 62.726 63.133 -0.407 RESID 87 (P): CB 31.865 31.865 32.319 -0.454 RESID 88 (S): N 117.728 117.728 114.876 2.852 RESID 88 (S): CA 56.104 56.104 56.732 -0.628 RESID 88 (S): CB 63.529 63.529 62.868 0.660 RESID 88 (S): H 8.127 8.127 8.392 -0.265 RESID 89 (P): HA 4.118 4.118 4.302 -0.184 RESID 89 (P): C 178.100 178.100 177.942 0.158 RESID 89 (P): CA 65.267 65.267 64.401 0.866 RESID 89 (P): CB 31.768 31.768 31.648 0.120 RESID 90 (E): N 118.598 118.598 120.221 -1.623 RESID 90 (E): HA 4.013 4.013 4.110 -0.097 RESID 90 (E): C 178.500 178.500 179.029 -0.529 RESID 90 (E): CA 59.204 59.204 59.697 -0.493 RESID 90 (E): CB 29.188 29.188 28.523 0.665 RESID 90 (E): H 8.457 8.457 8.848 -0.391 RESID 91 (Q): N 120.629 120.629 118.265 2.364 RESID 91 (Q): HA 4.060 4.060 4.088 -0.028 RESID 91 (Q): C 178.200 178.200 178.361 -0.161 RESID 91 (Q): CA 57.928 57.928 57.846 0.082 RESID 91 (Q): CB 28.938 28.938 28.025 0.913 RESID 91 (Q): H 7.823 7.823 7.703 0.120 RESID 92 (L): N 120.262 120.262 116.436 3.826 RESID 92 (L): HA 3.701 3.701 4.033 -0.332 RESID 92 (L): C 177.700 177.700 178.069 -0.369 RESID 92 (L): CA 57.184 57.184 57.070 0.114 RESID 92 (L): CB 41.137 41.137 40.878 0.259 RESID 92 (L): H 7.962 7.962 7.865 0.097 RESID 93 (N): N 117.378 117.378 116.720 0.658 RESID 93 (N): HA 4.401 4.401 4.790 -0.389 RESID 93 (N): C 177.600 177.600 177.796 -0.196 RESID 93 (N): CA 56.630 56.630 55.976 0.654 RESID 93 (N): CB 38.732 38.732 39.131 -0.399 RESID 93 (N): H 8.258 8.258 8.121 0.137 RESID 94 (E): N 120.196 120.196 120.331 -0.135 RESID 94 (E): HA 4.032 4.032 4.164 -0.132 RESID 94 (E): C 178.800 178.800 178.714 0.086 RESID 94 (E): CA 59.097 59.097 58.049 1.048 RESID 94 (E): CB 29.446 29.446 29.188 0.258 RESID 94 (E): H 7.732 7.732 7.839 -0.107 RESID 95 (I): N 120.690 120.690 121.302 -0.612 RESID 95 (I): HA 3.746 3.746 3.702 0.044 RESID 95 (I): C 178.500 178.500 176.422 2.078 RESID 95 (I): CA 64.361 64.361 62.815 1.546 RESID 95 (I): CB 38.351 38.351 37.393 0.958 RESID 95 (I): H 7.655 7.655 7.385 0.270 RESID 96 (F): N 119.593 119.593 117.659 1.934 RESID 96 (F): HA 4.208 4.208 3.996 0.212 RESID 96 (F): C 177.500 177.500 177.341 0.159 RESID 96 (F): CA 58.841 58.841 61.570 -2.729 RESID 96 (F): CB 37.592 37.592 37.758 -0.166 RESID 96 (F): H 8.372 8.372 7.349 1.023 RESID 97 (S): N 113.979 113.979 113.306 0.673 RESID 97 (S): HA 4.131 4.131 4.216 -0.085 RESID 97 (S): C 175.900 175.900 175.309 0.591 RESID 97 (S): CA 61.348 61.348 60.832 0.516 RESID 97 (S): CB 63.133 63.133 63.065 0.068 RESID 97 (S): H 8.066 8.066 7.959 0.107 RESID 98 (T): N 114.590 114.590 116.693 -2.103 RESID 98 (T): HA 4.218 4.218 4.247 -0.029 RESID 98 (T): C 176.000 176.000 175.627 0.373 RESID 98 (T): CA 64.178 64.178 64.603 -0.425 RESID 98 (T): CB 69.359 69.359 69.407 -0.048 RESID 98 (T): H 7.558 7.558 7.537 0.021 RESID 99 (I): N 119.971 119.971 122.053 -2.082 RESID 99 (I): HA 4.022 4.022 3.792 0.230 RESID 99 (I): C 176.200 176.200 177.080 -0.880 RESID 99 (I): CA 62.832 62.832 65.029 -2.197 RESID 99 (I): CB 38.723 38.723 37.975 0.748 RESID 99 (I): H 7.710 7.710 8.230 -0.520 RESID 100 (A): N 124.270 124.270 120.394 3.876 RESID 100 (A): HA 4.118 4.118 4.260 -0.142 RESID 100 (A): CA 52.661 52.661 50.697 1.964 RESID 100 (A): CB 18.923 18.923 18.063 0.860 RESID 100 (A): H 8.022 8.022 7.902 0.120 RESID 101 (A): N 121.274 121.274 122.113 -0.839 RESID 101 (A): HA 4.109 4.109 4.066 0.043 RESID 101 (A): CA 53.408 53.408 52.776 0.632 RESID 101 (A): CB 18.232 18.232 17.153 1.079 RESID 101 (A): H 7.453 7.453 7.462 -0.009 RESID 102 (G): N 108.895 108.895 111.171 -2.276 RESID 102 (G): C 174.400 174.400 174.196 0.204 RESID 102 (G): CA 45.494 45.494 45.006 0.488 RESID 102 (G): H 8.505 8.505 8.437 0.068 RESID 103 (K): N 120.273 120.273 120.546 -0.273 RESID 103 (K): HA 4.492 4.492 4.811 -0.319 RESID 103 (K): C 176.400 176.400 175.934 0.466 RESID 103 (K): CA 55.928 55.928 54.188 1.740 RESID 103 (K): CB 33.927 33.927 34.073 -0.146 RESID 103 (K): H 7.840 7.840 8.011 -0.171 RESID 104 (D): N 120.706 120.706 118.326 2.380 RESID 104 (D): HA 4.499 4.499 4.608 -0.109 RESID 104 (D): C 175.300 175.300 176.264 -0.964 RESID 104 (D): CA 54.989 54.989 55.706 -0.717 RESID 104 (D): CB 41.292 41.292 41.971 -0.679 RESID 104 (D): H 8.533 8.533 8.768 -0.235 RESID 105 (S): N 111.957 111.957 114.306 -2.349 RESID 105 (S): HA 4.798 4.798 5.257 -0.459 RESID 105 (S): C 174.400 174.400 173.329 1.071 RESID 105 (S): CA 57.085 57.085 57.360 -0.275 RESID 105 (S): CB 64.825 64.825 66.666 -1.841 RESID 105 (S): H 7.593 7.593 7.729 -0.136 RESID 106 (I): N 117.998 117.998 125.906 -7.908 RESID 106 (I): HA 4.881 4.881 4.538 0.343 RESID 106 (I): CA 58.828 58.828 59.696 -0.868 RESID 106 (I): CB 41.368 41.368 40.523 0.845 RESID 106 (I): H 8.603 8.603 9.257 -0.654 RESID 107 (T): HA 4.861 4.861 4.979 -0.118 RESID 107 (T): CA 59.889 59.889 60.539 -0.650 RESID 107 (T): CB 72.297 72.297 70.752 1.545 RESID 108 (E): N 122.308 122.308 121.733 0.575 RESID 108 (E): HA 3.977 3.977 4.053 -0.076 RESID 108 (E): CA 60.890 60.890 60.721 0.169 RESID 108 (E): CB 29.526 29.526 29.391 0.135 RESID 108 (E): H 9.466 9.466 9.298 0.168 RESID 109 (T): N 115.054 115.054 111.106 3.948 RESID 109 (T): HA 3.996 3.996 4.124 -0.128 RESID 109 (T): CA 66.447 66.447 65.182 1.265 RESID 109 (T): CB 68.440 68.440 68.548 -0.108 RESID 109 (T): H 8.056 8.056 8.121 -0.065 RESID 110 (D): N 122.782 122.782 120.947 1.835 RESID 110 (D): HA 4.239 4.239 4.629 -0.390 RESID 110 (D): CA 57.660 57.660 56.085 1.575 RESID 110 (D): CB 41.009 41.009 41.440 -0.431 RESID 110 (D): H 7.724 7.724 7.836 -0.112 RESID 111 (M): N 118.815 118.815 117.998 0.817 RESID 111 (M): HA 3.697 3.697 4.345 -0.648 RESID 111 (M): CA 60.349 60.349 58.616 1.733 RESID 111 (M): CB 34.330 34.330 33.107 1.223 RESID 111 (M): H 7.838 7.838 7.942 -0.104 RESID 112 (Q): N 119.936 119.936 120.390 -0.454 RESID 112 (Q): HA 4.003 4.003 4.022 -0.019 RESID 112 (Q): CA 58.941 58.941 58.907 0.034 RESID 112 (Q): CB 28.308 28.308 28.332 -0.024 RESID 112 (Q): H 8.306 8.306 8.640 -0.334 RESID 113 (K): N 122.060 122.060 117.386 4.674 RESID 113 (K): HA 3.978 3.978 4.108 -0.130 RESID 113 (K): CA 58.991 58.991 57.707 1.284 RESID 113 (K): CB 32.169 32.169 32.284 -0.115 RESID 113 (K): H 8.372 8.372 7.866 0.506 RESID 114 (A): N 119.673 119.673 119.861 -0.188 RESID 114 (A): HA 4.253 4.253 4.317 -0.064 RESID 114 (A): C 177.400 177.400 177.879 -0.479 RESID 114 (A): CA 52.116 52.116 52.067 0.049 RESID 114 (A): CB 19.202 19.202 18.452 0.750 RESID 114 (A): H 7.403 7.403 7.533 -0.130 RESID 115 (G): N 131.200 131.200 106.749 24.451 RESID 115 (G): C 175.300 175.300 174.122 1.178 RESID 115 (G): CA 45.484 45.484 45.197 0.287 RESID 115 (G): H 7.735 7.735 7.813 -0.078 RESID 116 (M): N 118.811 118.811 119.744 -0.933 RESID 116 (M): HA 4.225 4.225 4.664 -0.439 RESID 116 (M): C 175.600 175.600 176.308 -0.708 RESID 116 (M): CA 56.950 56.950 53.873 3.077 RESID 116 (M): CB 33.851 33.851 33.194 0.657 RESID 116 (M): H 7.489 7.489 7.426 0.063 RESID 117 (S): N 118.393 118.393 117.344 1.049 RESID 117 (S): HA 4.374 4.374 4.712 -0.338 RESID 117 (S): C 174.800 174.800 175.221 -0.421 RESID 117 (S): CA 56.930 56.930 56.674 0.256 RESID 117 (S): CB 65.623 65.623 65.646 -0.023 RESID 117 (S): H 8.537 8.537 9.027 -0.490 RESID 118 (A): N 124.185 124.185 125.119 -0.934 RESID 118 (A): HA 3.946 3.946 4.045 -0.099 RESID 118 (A): C 170.200 170.200 179.608 -9.408 RESID 118 (A): CA 55.627 55.627 55.099 0.528 RESID 118 (A): CB 17.964 17.964 18.354 -0.390 RESID 118 (A): H 8.824 8.824 8.947 -0.123 RESID 119 (E): N 117.484 117.484 117.448 0.036 RESID 119 (E): HA 3.954 3.954 4.081 -0.127 RESID 119 (E): C 169.700 169.700 178.763 -9.063 RESID 119 (E): CA 60.016 60.016 59.537 0.479 RESID 119 (E): CB 28.990 28.990 28.875 0.115 RESID 119 (E): H 8.747 8.747 9.046 -0.299 RESID 120 (Q): N 121.575 121.575 118.180 3.395 RESID 120 (Q): HA 3.932 3.932 4.287 -0.355 RESID 120 (Q): C 177.900 177.900 178.408 -0.508 RESID 120 (Q): CA 59.022 59.022 58.176 0.846 RESID 120 (Q): CB 28.870 28.870 29.499 -0.629 RESID 120 (Q): H 7.716 7.716 7.682 0.034 RESID 121 (I): N 120.829 120.829 121.326 -0.497 RESID 121 (I): HA 3.511 3.511 3.693 -0.182 RESID 121 (I): CA 65.948 65.948 65.528 0.419 RESID 121 (I): CB 38.026 38.026 37.723 0.303 RESID 121 (I): H 8.282 8.282 8.652 -0.370 RESID 122 (E): N 119.183 119.183 118.082 1.101 RESID 122 (E): HA 3.760 3.760 4.061 -0.301 RESID 122 (E): C 178.900 178.900 178.906 -0.006 RESID 122 (E): CA 59.188 59.188 58.287 0.901 RESID 122 (E): CB 28.963 28.963 28.908 0.055 RESID 122 (E): H 8.192 8.192 8.712 -0.520 RESID 123 (Y): N 120.766 120.766 121.537 -0.771 RESID 123 (Y): HA 4.010 4.010 4.242 -0.232 RESID 123 (Y): C 177.700 177.700 177.463 0.237 RESID 123 (Y): CA 61.797 61.797 61.458 0.339 RESID 123 (Y): CB 37.919 37.919 38.602 -0.684 RESID 123 (Y): H 7.637 7.637 7.762 -0.125 RESID 124 (V): N 122.269 122.269 118.910 3.359 RESID 124 (V): HA 3.139 3.139 3.404 -0.265 RESID 124 (V): C 170.900 170.900 178.089 -7.189 RESID 124 (V): CA 67.172 67.172 66.386 0.786 RESID 124 (V): CB 31.308 31.308 30.713 0.595 RESID 124 (V): H 7.976 7.976 8.257 -0.281 RESID 125 (K): N 117.140 117.140 116.735 0.405 RESID 125 (K): HA 3.189 3.189 4.277 -1.088 RESID 125 (K): CA 58.878 58.878 58.800 0.078 RESID 125 (K): CB 32.179 32.179 32.276 -0.097 RESID 125 (K): H 7.967 7.967 8.059 -0.092 RESID 126 (A): N 118.076 118.076 119.223 -1.147 RESID 126 (A): HA 4.174 4.174 4.361 -0.187 RESID 126 (A): C 178.500 178.500 178.043 0.457 RESID 126 (A): CA 52.910 52.910 53.415 -0.505 RESID 126 (A): CB 19.425 19.425 19.093 0.332 RESID 126 (A): H 7.386 7.386 7.510 -0.124 RESID 127 (N): N 114.608 114.608 116.291 -1.683 RESID 127 (N): HA 4.647 4.647 4.627 0.020 RESID 127 (N): C 173.900 173.900 175.100 -1.200 RESID 127 (N): CA 54.749 54.749 53.296 1.453 RESID 127 (N): CB 41.696 41.696 40.514 1.182 RESID 127 (N): H 7.276 7.276 7.752 -0.476 RESID 128 (L): N 122.909 122.909 123.108 -0.199 RESID 128 (L): HA 4.529 4.529 4.794 -0.265 RESID 128 (L): CA 53.867 53.867 52.145 1.722 RESID 128 (L): CB 41.539 41.539 41.791 -0.252 RESID 128 (L): H 7.985 7.985 8.081 -0.096 RESID 129 (P): HA 4.448 4.448 4.672 -0.224 RESID 129 (P): C 177.500 177.500 175.937 1.563 RESID 129 (P): CA 62.193 62.193 62.402 -0.209 RESID 129 (P): CB 32.142 32.142 32.147 -0.005 RESID 130 (Q): N 122.257 122.257 121.363 0.894 RESID 130 (Q): HA 4.110 4.110 4.529 -0.419 RESID 130 (Q): CA 56.201 56.201 53.604 2.597 RESID 130 (Q): CB 30.013 30.013 30.854 -0.841 RESID 130 (Q): H 8.493 8.493 8.363 0.130 RESID 131 (K): N 125.905 125.905 120.416 5.489 RESID 131 (K): HA 4.181 4.181 4.495 -0.314 RESID 131 (K): C 176.400 176.400 176.747 -0.347 RESID 131 (K): CA 56.137 56.137 55.297 0.840 RESID 131 (K): CB 35.078 35.078 31.761 3.317 RESID 131 (K): H 8.180 8.180 8.497 -0.317 RESID 132 (G): N 123.073 123.073 115.359 7.714 RESID 132 (G): H 8.071 8.071 8.924 -0.853 RESID 133 (D): CA 54.013 54.013 53.215 0.798 RESID 133 (D): CB 40.622 40.622 42.607 -1.985 RESID 134 (G): N 108.689 108.689 108.146 0.543 RESID 134 (G): CA 45.194 45.194 45.818 -0.624 RESID 134 (G): H 7.729 7.729 8.436 -0.707 RESID 135 (Y): HA 4.723 4.723 4.565 0.158 RESID 135 (Y): C 175.300 175.300 175.743 -0.443 RESID 135 (Y): CA 58.138 58.138 58.601 -0.463 RESID 135 (Y): CB 40.943 40.943 38.701 2.242 RESID 136 (D): N 122.768 122.768 124.529 -1.761 RESID 136 (D): HA 4.547 4.547 4.677 -0.130 RESID 136 (D): C 175.100 175.100 177.191 -2.091 RESID 136 (D): CA 52.882 52.882 53.247 -0.365 RESID 136 (D): CB 41.308 41.308 40.812 0.496 RESID 136 (D): H 8.737 8.737 8.896 -0.159 RESID 137 (Y): N 124.052 124.052 125.452 -1.400 RESID 137 (Y): HA 4.218 4.218 4.285 -0.067 RESID 137 (Y): C 176.000 176.000 175.612 0.388 RESID 137 (Y): CA 58.786 58.786 58.907 -0.121 RESID 137 (Y): CB 38.481 38.481 37.770 0.711 RESID 137 (Y): H 7.526 7.526 8.087 -0.561 RESID 138 (A): N 124.484 124.484 121.798 2.686 RESID 138 (A): HA 3.867 3.867 3.869 -0.002 RESID 138 (A): CA 54.520 54.520 53.497 1.023 RESID 138 (A): CB 18.142 18.142 17.378 0.764 RESID 138 (A): H 7.839 7.839 7.814 0.025 RESID 139 (A): N 119.418 119.418 121.669 -2.251 RESID 139 (A): HA 4.070 4.070 4.103 -0.033 RESID 139 (A): CA 53.304 53.304 55.094 -1.790 RESID 139 (A): CB 18.856 18.856 18.404 0.452 RESID 139 (A): H 7.632 7.632 7.908 -0.276 RESID 140 (W): N 119.411 119.411 120.531 -1.120 RESID 140 (W): HA 4.443 4.443 4.372 0.071 RESID 140 (W): C 169.900 169.900 178.276 -8.376 RESID 140 (W): CA 58.403 58.403 61.625 -3.222 RESID 140 (W): CB 30.053 30.053 29.476 0.577 RESID 140 (W): H 7.618 7.618 7.736 -0.118 RESID 141 (V): N 119.003 119.003 118.699 0.304 RESID 141 (V): HA 3.788 3.788 3.686 0.102 RESID 141 (V): C 177.600 177.600 176.559 1.041 RESID 141 (V): CA 62.843 62.843 63.542 -0.699 RESID 141 (V): CB 32.438 32.438 32.079 0.359 RESID 141 (V): H 7.715 7.715 7.652 0.063 RESID 142 (K): N 123.396 123.396 118.498 4.898 RESID 142 (K): HA 4.183 4.183 4.231 -0.048 RESID 142 (K): CA 56.610 56.610 57.158 -0.548 RESID 142 (K): CB 32.952 32.952 32.778 0.174 RESID 142 (K): H 7.655 7.655 7.668 -0.013 RESID 143 (T): N 114.838 114.838 117.130 -2.292 RESID 143 (T): HA 4.262 4.262 4.375 -0.113 RESID 143 (T): CA 61.601 61.601 62.812 -1.211 RESID 143 (T): CB 69.843 69.843 69.234 0.609 RESID 143 (T): H 7.904 7.904 7.311 0.593 N HA C CA CB H RESID 3 (S): -0.128 ----- 0.714 -4.199 1.106 -1.124 RESID 4 (S): -2.333 -0.157 -0.355 0.838 0.632 0.201 RESID 5 (G): -3.447 ----- 1.751 0.279 ----- -0.465 RESID 6 (V): -0.010 0.074 ----- 0.542 -1.055 0.184 RESID 7 (T): 2.075 -0.293 ----- 1.024 -0.726 0.048 RESID 8 (A): 0.131 -0.201 ----- 0.449 -0.530 0.088 RESID 9 (E): -0.332 -0.133 -9.647 0.845 0.099 0.068 RESID 10 (Q): 1.457 -0.357 -0.489 -0.802 -0.170 -0.810 RESID 11 (M): 3.244 -0.424 1.215 0.082 -0.962 0.267 RESID 12 (Q): 3.153 -0.286 0.456 1.630 -1.249 -0.033 RESID 13 (E): -0.036 -0.103 -8.599 1.023 -0.437 -0.445 RESID 14 (F): -0.104 0.451 1.254 -1.846 -1.300 -0.205 RESID 15 (K): 1.806 1.526 0.049 0.657 0.477 1.074 RESID 16 (Q): 0.625 0.220 -8.729 1.031 0.420 0.347 RESID 17 (S): -2.267 -0.001 -1.804 0.007 -0.308 0.190 RESID 18 (F): 5.302 -1.166 -0.040 4.077 2.486 0.801 RESID 19 (D): -6.222 -0.068 0.195 -1.136 -0.395 1.182 RESID 20 (A): -0.407 -0.119 -9.193 -0.116 -0.675 -0.399 RESID 21 (F): 0.136 -0.323 -0.070 1.154 -0.046 -0.445 RESID 22 (D): 2.650 -0.546 1.079 -0.764 -5.802 -0.370 RESID 23 (G): 2.623 ----- 0.323 1.947 ----- -1.011 RESID 24 (N): -6.071 -0.225 -0.318 -2.209 -3.380 -1.113 RESID 25 (H): -2.395 -0.315 -0.330 -1.559 -2.310 -1.745 RESID 26 (D): 0.637 0.048 ----- -1.118 0.202 -0.162 RESID 27 (G): 6.171 ----- -0.229 0.968 ----- 1.928 RESID 28 (I): 2.932 0.183 2.717 0.149 1.416 0.536 RESID 29 (L): 5.721 0.241 0.874 -0.266 -4.691 0.642 RESID 30 (D): 0.948 -0.058 -2.028 -0.933 -2.930 0.802 RESID 31 (K): -7.378 -0.624 -8.546 1.204 0.529 -0.486 RESID 32 (L): 3.355 -0.010 -1.830 -0.467 0.107 -0.616 RESID 33 (E): 7.268 -0.215 ----- 1.710 2.004 0.852 RESID 34 (F): -4.809 0.107 -0.001 0.137 -2.055 0.777 RESID 35 (R): 2.353 -0.378 0.935 -0.720 -0.457 -1.363 RESID 36 (S): 0.233 -0.215 ----- 0.305 -0.433 -0.123 RESID 37 (C): 1.964 -0.682 ----- -2.023 -0.967 -0.501 RESID 38 (L): -0.803 0.100 -7.933 1.100 0.459 -0.220 RESID 39 (S): -1.607 -0.603 0.770 0.174 -0.340 0.756 RESID 40 (S): 2.044 -0.030 0.525 1.107 0.108 -0.332 RESID 41 (M): -0.905 0.031 -0.073 0.224 0.613 -0.347 RESID 42 (G): 0.924 ----- 0.455 0.758 ----- 0.043 RESID 43 (L): -1.664 -0.406 -1.397 -0.648 0.140 -0.540 RESID 44 (I): 0.719 -0.031 0.259 -1.061 0.421 -0.634 RESID 45 (D): -1.927 -0.327 -0.492 1.503 -4.003 0.151 RESID 46 (I): 3.886 -0.434 -0.128 1.045 2.982 -0.452 RESID 47 (D): -0.855 0.156 -0.564 -3.563 -0.201 0.339 RESID 48 (F): 5.396 -0.325 1.487 2.547 1.048 0.290 RESID 49 (T): -7.003 0.117 -0.160 -1.935 1.127 -0.362 RESID 50 (G): -3.953 ----- ----- 0.500 ----- -1.272 RESID 51 (G): 1.501 ----- ----- 1.093 ----- 0.458 RESID 52 (E): 0.440 0.145 -0.812 -1.103 0.943 0.391 RESID 53 (D): 0.303 0.394 -0.625 -2.672 1.468 -0.079 RESID 54 (A): 3.685 0.171 -8.970 0.008 -0.047 0.473 RESID 55 (Q): 0.902 0.027 0.213 -0.097 -0.378 0.095 RESID 56 (Y): 0.803 -0.088 -0.566 2.685 -0.480 0.371 RESID 57 (D): -0.741 -0.155 0.045 0.156 -0.595 -0.210 RESID 58 (A): -0.916 -0.148 -9.007 0.193 -0.652 -0.652 RESID 59 (I): 3.276 -0.365 0.394 1.623 0.307 -0.344 RESID 60 (Y): -1.513 -0.519 1.203 1.130 -0.148 -0.350 RESID 61 (N): 1.358 -0.154 1.056 0.076 -0.742 -0.038 RESID 62 (N): 2.865 -0.191 ----- 0.378 -0.346 0.120 RESID 63 (V): 1.843 -0.383 ----- 1.324 -0.760 0.272 RESID 64 (T): -3.681 -0.734 2.198 2.408 0.568 -0.309 RESID 65 (K): -7.421 -0.648 0.478 1.043 -2.884 -1.491 RESID 66 (G): -1.781 ----- 1.792 -0.320 ----- -0.298 RESID 67 (E): 0.913 -0.255 0.777 1.463 -1.919 -0.114 RESID 68 (N): -1.721 -0.206 -0.471 0.626 -2.013 0.113 RESID 69 (G): -2.258 ----- -1.471 -0.723 ----- -0.945 RESID 70 (V): 5.048 -0.868 0.401 1.806 1.707 0.983 RESID 71 (S): 2.030 0.069 -1.277 -0.447 -0.222 0.700 RESID 72 (F): 5.535 -0.936 -0.219 1.670 -0.118 0.752 RESID 73 (D): -5.565 -0.427 1.105 0.803 -0.528 0.926 RESID 74 (N): 0.431 0.071 -0.174 -1.201 -1.573 -0.032 RESID 75 (Y): 4.371 -0.239 -1.116 -0.151 0.235 0.053 RESID 76 (V): 0.610 -1.005 -0.737 0.218 0.407 0.299 RESID 77 (Q): -2.559 -0.250 -0.282 -0.231 -0.761 -1.078 RESID 78 (Y): -1.053 -0.203 -0.221 -0.219 -0.094 -0.084 RESID 79 (M): -0.636 -0.216 -8.693 -0.777 -0.616 -0.543 RESID 80 (K): 2.116 -0.123 -0.842 0.567 -0.212 -0.197 RESID 81 (E): -1.629 -0.034 0.160 -1.316 -0.206 -0.103 RESID 82 (K): 2.638 -0.063 ----- -0.251 -0.583 0.140 RESID 83 (N): 0.177 0.167 0.182 -2.154 0.520 -0.349 RESID 84 (D): 3.312 -0.131 ----- -0.662 0.473 0.201 RESID 85 (E): 2.151 -0.146 ----- -0.263 -0.452 0.041 RESID 86 (N): 1.778 -0.197 ----- 0.330 -0.029 0.397 RESID 87 (P): ----- -0.143 ----- -0.407 -0.454 ----- RESID 88 (S): 2.852 ----- ----- -0.628 0.660 -0.265 RESID 89 (P): ----- -0.184 0.158 0.866 0.120 ----- RESID 90 (E): -1.623 -0.097 -0.529 -0.493 0.665 -0.391 RESID 91 (Q): 2.364 -0.028 -0.161 0.082 0.913 0.120 RESID 92 (L): 3.826 -0.332 -0.369 0.114 0.259 0.097 RESID 93 (N): 0.658 -0.389 -0.196 0.654 -0.399 0.137 RESID 94 (E): -0.135 -0.132 0.086 1.048 0.258 -0.107 RESID 95 (I): -0.612 0.044 2.078 1.546 0.958 0.270 RESID 96 (F): 1.934 0.212 0.159 -2.729 -0.166 1.023 RESID 97 (S): 0.673 -0.085 0.591 0.516 0.068 0.107 RESID 98 (T): -2.103 -0.029 0.373 -0.425 -0.048 0.021 RESID 99 (I): -2.082 0.230 -0.880 -2.197 0.748 -0.520 RESID 100 (A): 3.876 -0.142 ----- 1.964 0.860 0.120 RESID 101 (A): -0.839 0.043 ----- 0.632 1.079 -0.009 RESID 102 (G): -2.276 ----- 0.204 0.488 ----- 0.068 RESID 103 (K): -0.273 -0.319 0.466 1.740 -0.146 -0.171 RESID 104 (D): 2.380 -0.109 -0.964 -0.717 -0.679 -0.235 RESID 105 (S): -2.349 -0.459 1.071 -0.275 -1.841 -0.136 RESID 106 (I): -7.908 0.343 ----- -0.868 0.845 -0.654 RESID 107 (T): ----- -0.118 ----- -0.650 1.545 ----- RESID 108 (E): 0.575 -0.076 ----- 0.169 0.135 0.168 RESID 109 (T): 3.948 -0.128 ----- 1.265 -0.108 -0.065 RESID 110 (D): 1.835 -0.390 ----- 1.575 -0.431 -0.112 RESID 111 (M): 0.817 -0.648 ----- 1.733 1.223 -0.104 RESID 112 (Q): -0.454 -0.019 ----- 0.034 -0.024 -0.334 RESID 113 (K): 4.674 -0.130 ----- 1.284 -0.115 0.506 RESID 114 (A): -0.188 -0.064 -0.479 0.049 0.750 -0.130 RESID 115 (G): 24.451 ----- 1.178 0.287 ----- -0.078 RESID 116 (M): -0.933 -0.439 -0.708 3.077 0.657 0.063 RESID 117 (S): 1.049 -0.338 -0.421 0.256 -0.023 -0.490 RESID 118 (A): -0.934 -0.099 -9.408 0.528 -0.390 -0.123 RESID 119 (E): 0.036 -0.127 -9.063 0.479 0.115 -0.299 RESID 120 (Q): 3.395 -0.355 -0.508 0.846 -0.629 0.034 RESID 121 (I): -0.497 -0.182 ----- 0.419 0.303 -0.370 RESID 122 (E): 1.101 -0.301 -0.006 0.901 0.055 -0.520 RESID 123 (Y): -0.771 -0.232 0.237 0.339 -0.684 -0.125 RESID 124 (V): 3.359 -0.265 -7.189 0.786 0.595 -0.281 RESID 125 (K): 0.405 -1.088 ----- 0.078 -0.097 -0.092 RESID 126 (A): -1.147 -0.187 0.457 -0.505 0.332 -0.124 RESID 127 (N): -1.683 0.020 -1.200 1.453 1.182 -0.476 RESID 128 (L): -0.199 -0.265 ----- 1.722 -0.252 -0.096 RESID 129 (P): ----- -0.224 1.563 -0.209 -0.005 ----- RESID 130 (Q): 0.894 -0.419 ----- 2.597 -0.841 0.130 RESID 131 (K): 5.489 -0.314 -0.347 0.840 3.317 -0.317 RESID 132 (G): 7.714 ----- ----- ----- ----- -0.853 RESID 133 (D): ----- ----- ----- 0.798 -1.985 ----- RESID 134 (G): 0.543 ----- ----- -0.624 ----- -0.707 RESID 135 (Y): ----- 0.158 -0.443 -0.463 2.242 ----- RESID 136 (D): -1.761 -0.130 -2.091 -0.365 0.496 -0.159 RESID 137 (Y): -1.400 -0.067 0.388 -0.121 0.711 -0.561 RESID 138 (A): 2.686 -0.002 ----- 1.023 0.764 0.025 RESID 139 (A): -2.251 -0.033 ----- -1.790 0.452 -0.276 RESID 140 (W): -1.120 0.071 -8.376 -3.222 0.577 -0.118 RESID 141 (V): 0.304 0.102 1.041 -0.699 0.359 0.063 RESID 142 (K): 4.898 -0.048 ----- -0.548 0.174 -0.013 RESID 143 (T): -2.292 -0.113 ----- -1.211 0.609 0.593 DATA CS_STAT_INFO N RMS: 3.613 ppm Count: 135 Average Difference: -0.597 +/- 3.577 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 145 Average Difference: 0.140 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 3.255 ppm Count: 104 Average Difference: 0.972 +/- 3.121 ppm DATA CS_STAT_INFO CA RMS: 1.289 ppm Count: 141 Average Difference: -0.163 +/- 1.283 ppm DATA CS_STAT_INFO CB RMS: 1.269 ppm Count: 129 Average Difference: 0.109 +/- 1.270 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 135 Average Difference: 0.076 +/- 0.542 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 173.492 5.408 RESID 2 (S): CA 57.200 57.200 58.299 -1.099 RESID 3 (S): N 121.400 121.400 116.541 4.859 RESID 3 (S): C 174.700 174.700 174.218 0.482 RESID 3 (S): CA 54.500 54.500 57.815 -3.315 RESID 3 (S): CB 63.800 63.800 64.038 -0.238 RESID 3 (S): H 7.600 7.600 7.907 -0.307 RESID 4 (S): N 118.232 118.232 121.889 -3.657 RESID 4 (S): HA 4.352 4.352 4.470 -0.118 RESID 4 (S): C 175.000 175.000 175.363 -0.363 RESID 4 (S): CA 58.739 58.739 58.926 -0.187 RESID 4 (S): CB 63.735 63.735 63.487 0.248 RESID 4 (S): H 8.245 8.245 8.704 -0.459 RESID 5 (G): N 111.015 111.015 113.995 -2.980 RESID 5 (G): C 175.900 175.900 173.822 2.078 RESID 5 (G): CA 45.178 45.178 45.348 -0.170 RESID 5 (G): H 8.282 8.282 8.826 -0.544 RESID 6 (V): N 119.582 119.582 119.060 0.522 RESID 6 (V): HA 4.336 4.336 4.326 0.010 RESID 6 (V): CA 61.360 61.360 59.919 1.441 RESID 6 (V): CB 33.324 33.324 34.308 -0.984 RESID 6 (V): H 7.829 7.829 7.292 0.537 RESID 7 (T): N 118.152 118.152 119.127 -0.975 RESID 7 (T): HA 4.319 4.319 4.224 0.095 RESID 7 (T): CA 61.162 61.162 62.862 -1.700 RESID 7 (T): CB 71.098 71.098 70.133 0.965 RESID 7 (T): H 8.366 8.366 8.426 -0.060 RESID 8 (A): N 124.443 124.443 129.441 -4.998 RESID 8 (A): HA 4.013 4.013 4.158 -0.145 RESID 8 (A): CA 55.321 55.321 54.681 0.640 RESID 8 (A): CB 17.954 17.954 18.762 -0.808 RESID 8 (A): H 8.796 8.796 8.814 -0.018 RESID 9 (E): N 118.606 118.606 118.741 -0.135 RESID 9 (E): HA 3.922 3.922 3.941 -0.019 RESID 9 (E): C 169.300 169.300 178.911 -9.611 RESID 9 (E): CA 60.093 60.093 59.467 0.626 RESID 9 (E): CB 28.933 28.933 28.854 0.079 RESID 9 (E): H 8.646 8.646 8.243 0.403 RESID 10 (Q): N 121.225 121.225 119.861 1.364 RESID 10 (Q): HA 3.693 3.693 4.084 -0.391 RESID 10 (Q): C 177.800 177.800 178.178 -0.378 RESID 10 (Q): CA 58.328 58.328 59.056 -0.728 RESID 10 (Q): CB 28.672 28.672 28.855 -0.183 RESID 10 (Q): H 7.685 7.685 8.211 -0.526 RESID 11 (M): N 118.608 118.608 114.551 4.057 RESID 11 (M): HA 4.312 4.312 3.854 0.458 RESID 11 (M): C 178.800 178.800 176.576 2.224 RESID 11 (M): CA 57.764 57.764 58.370 -0.606 RESID 11 (M): CB 30.911 30.911 32.357 -1.446 RESID 11 (M): H 8.346 8.346 7.938 0.408 RESID 12 (Q): N 118.886 118.886 115.146 3.740 RESID 12 (Q): HA 4.054 4.054 4.168 -0.114 RESID 12 (Q): C 178.500 178.500 177.941 0.559 RESID 12 (Q): CA 58.776 58.776 57.068 1.708 RESID 12 (Q): CB 28.168 28.168 29.128 -0.960 RESID 12 (Q): H 7.737 7.737 7.546 0.191 RESID 13 (E): N 121.503 121.503 121.615 -0.112 RESID 13 (E): HA 4.057 4.057 4.139 -0.082 RESID 13 (E): C 170.100 170.100 178.520 -8.420 RESID 13 (E): CA 59.477 59.477 58.188 1.289 RESID 13 (E): CB 29.118 29.118 29.427 -0.309 RESID 13 (E): H 7.614 7.614 7.955 -0.341 RESID 14 (F): N 119.656 119.656 118.820 0.836 RESID 14 (F): HA 5.120 5.120 4.481 0.639 RESID 14 (F): C 178.400 178.400 177.174 1.226 RESID 14 (F): CA 57.878 57.878 59.298 -1.420 RESID 14 (F): CB 37.830 37.830 38.363 -0.533 RESID 14 (F): H 8.661 8.661 8.757 -0.096 RESID 15 (K): N 121.752 121.752 120.105 1.647 RESID 15 (K): HA 4.030 4.030 2.456 1.574 RESID 15 (K): C 177.600 177.600 177.643 -0.043 RESID 15 (K): CA 59.095 59.095 58.287 0.808 RESID 15 (K): CB 32.008 32.008 30.892 1.116 RESID 15 (K): H 8.620 8.620 7.565 1.055 RESID 16 (Q): N 117.648 117.648 118.727 -1.079 RESID 16 (Q): HA 4.132 4.132 3.919 0.213 RESID 16 (Q): C 169.500 169.500 178.340 -8.840 RESID 16 (Q): CA 59.172 59.172 58.950 0.222 RESID 16 (Q): CB 28.548 28.548 28.532 0.016 RESID 16 (Q): H 7.994 7.994 7.621 0.373 RESID 17 (S): N 115.990 115.990 115.907 0.083 RESID 17 (S): HA 4.353 4.353 4.277 0.076 RESID 17 (S): C 175.100 175.100 177.085 -1.985 RESID 17 (S): CA 61.404 61.404 62.327 -0.923 RESID 17 (S): CB 62.851 62.851 63.028 -0.176 RESID 17 (S): H 8.238 8.238 8.630 -0.392 RESID 18 (F): N 124.236 124.236 120.404 3.832 RESID 18 (F): HA 3.626 3.626 5.100 -1.474 RESID 18 (F): C 177.400 177.400 177.805 -0.405 RESID 18 (F): CA 62.408 62.408 57.732 4.676 RESID 18 (F): CB 40.164 40.164 38.042 2.122 RESID 18 (F): H 8.605 8.605 8.284 0.321 RESID 19 (D): N 116.393 116.393 123.156 -6.763 RESID 19 (D): HA 4.297 4.297 4.564 -0.267 RESID 19 (D): C 178.900 178.900 178.915 -0.015 RESID 19 (D): CA 57.151 57.151 58.120 -0.969 RESID 19 (D): CB 40.100 40.100 40.713 -0.613 RESID 19 (D): H 8.539 8.539 7.994 0.545 RESID 20 (A): N 121.291 121.291 122.780 -1.489 RESID 20 (A): HA 3.865 3.865 3.993 -0.128 RESID 20 (A): C 169.300 169.300 178.462 -9.162 RESID 20 (A): CA 54.443 54.443 54.426 0.017 RESID 20 (A): CB 17.830 17.830 18.294 -0.464 RESID 20 (A): H 7.600 7.600 7.869 -0.269 RESID 21 (F): N 114.007 114.007 113.381 0.626 RESID 21 (F): HA 4.287 4.287 4.644 -0.357 RESID 21 (F): C 175.000 175.000 174.842 0.158 RESID 21 (F): CA 59.469 59.469 56.983 2.486 RESID 21 (F): CB 39.508 39.508 38.993 0.515 RESID 21 (F): H 7.308 7.308 7.549 -0.241 RESID 22 (D): N 122.514 122.514 119.488 3.026 RESID 22 (D): HA 4.402 4.402 5.147 -0.745 RESID 22 (D): C 177.500 177.500 176.796 0.704 RESID 22 (D): CA 52.146 52.146 53.526 -1.380 RESID 22 (D): CB 38.170 38.170 43.666 -5.496 RESID 22 (D): H 7.356 7.356 7.509 -0.153 RESID 23 (G): N 111.760 111.760 112.769 -1.009 RESID 23 (G): C 174.300 174.300 174.725 -0.425 RESID 23 (G): CA 47.327 47.327 44.855 2.471 RESID 23 (G): H 7.578 7.578 9.549 -1.971 RESID 24 (N): N 113.459 113.459 118.665 -5.206 RESID 24 (N): HA 4.578 4.578 4.755 -0.177 RESID 24 (N): C 175.100 175.100 175.398 -0.298 RESID 24 (N): CA 50.900 50.900 53.687 -2.787 RESID 24 (N): CB 36.737 36.737 39.771 -3.034 RESID 24 (N): H 7.506 7.506 8.363 -0.857 RESID 25 (H): N 115.226 115.226 118.454 -3.228 RESID 25 (H): HA 4.194 4.194 4.603 -0.409 RESID 25 (H): C 174.100 174.100 175.703 -1.603 RESID 25 (H): CA 56.193 56.193 57.988 -1.795 RESID 25 (H): CB 26.312 26.312 28.719 -2.407 RESID 25 (H): H 7.567 7.567 9.364 -1.797 RESID 26 (D): N 118.449 118.449 119.851 -1.402 RESID 26 (D): HA 4.650 4.650 4.538 0.112 RESID 26 (D): CA 53.145 53.145 55.825 -2.679 RESID 26 (D): CB 40.831 40.831 41.213 -0.382 RESID 26 (D): H 8.209 8.209 8.325 -0.116 RESID 27 (G): N 113.412 113.412 107.204 6.208 RESID 27 (G): C 172.600 172.600 173.458 -0.858 RESID 27 (G): CA 45.746 45.746 44.991 0.755 RESID 27 (G): H 10.418 10.418 8.470 1.948 RESID 28 (I): N 117.354 117.354 116.741 0.613 RESID 28 (I): HA 4.773 4.773 4.377 0.396 RESID 28 (I): C 175.500 175.500 172.762 2.738 RESID 28 (I): CA 58.674 58.674 59.186 -0.512 RESID 28 (I): CB 42.992 42.992 40.832 2.160 RESID 28 (I): H 7.656 7.656 7.543 0.113 RESID 29 (L): N 126.371 126.371 119.854 6.517 RESID 29 (L): HA 5.405 5.405 4.626 0.779 RESID 29 (L): C 176.000 176.000 174.935 1.065 RESID 29 (L): CA 52.435 52.435 52.534 -0.099 RESID 29 (L): CB 41.776 41.776 46.474 -4.697 RESID 29 (L): H 8.920 8.920 8.308 0.612 RESID 30 (D): N 125.973 125.973 122.895 3.078 RESID 30 (D): HA 4.658 4.658 4.590 0.068 RESID 30 (D): C 174.700 174.700 176.721 -2.021 RESID 30 (D): CA 52.633 52.633 53.506 -0.873 RESID 30 (D): CB 40.606 40.606 43.229 -2.623 RESID 30 (D): H 9.230 9.230 8.364 0.866 RESID 31 (K): N 116.128 116.128 122.759 -6.631 RESID 31 (K): HA 3.583 3.583 4.079 -0.496 RESID 31 (K): C 170.100 170.100 178.439 -8.339 RESID 31 (K): CA 60.769 60.769 59.324 1.445 RESID 31 (K): CB 33.070 33.070 32.493 0.577 RESID 31 (K): H 8.140 8.140 8.609 -0.469 RESID 32 (L): N 120.781 120.781 119.418 1.363 RESID 32 (L): HA 4.126 4.126 4.185 -0.059 RESID 32 (L): C 177.500 177.500 179.193 -1.693 RESID 32 (L): CA 57.668 57.668 57.334 0.334 RESID 32 (L): CB 41.405 41.405 42.165 -0.760 RESID 32 (L): H 8.005 8.005 8.657 -0.652 RESID 33 (E): N 124.356 124.356 119.473 4.883 RESID 33 (E): HA 4.113 4.113 4.078 0.035 RESID 33 (E): CA 59.037 59.037 59.260 -0.223 RESID 33 (E): CB 31.189 31.189 29.332 1.857 RESID 33 (E): H 8.790 8.790 8.347 0.443 RESID 34 (F): N 118.327 118.327 120.382 -2.055 RESID 34 (F): HA 4.300 4.300 4.273 0.027 RESID 34 (F): C 176.500 176.500 177.107 -0.607 RESID 34 (F): CA 59.766 59.766 59.579 0.187 RESID 34 (F): CB 36.975 36.975 39.073 -2.098 RESID 34 (F): H 9.487 9.487 8.260 1.227 RESID 35 (R): N 121.806 121.806 119.709 2.097 RESID 35 (R): HA 3.118 3.118 3.310 -0.192 RESID 35 (R): C 178.700 178.700 177.866 0.834 RESID 35 (R): CA 59.739 59.739 59.627 0.112 RESID 35 (R): CB 29.600 29.600 29.455 0.145 RESID 35 (R): H 7.099 7.099 8.059 -0.960 RESID 36 (S): N 115.789 115.789 115.464 0.325 RESID 36 (S): HA 3.957 3.957 4.007 -0.050 RESID 36 (S): CA 61.673 61.673 61.600 0.073 RESID 36 (S): CB 62.650 62.650 62.855 -0.205 RESID 36 (S): H 7.690 7.690 7.563 0.127 RESID 37 (C): N 123.683 123.683 121.378 2.305 RESID 37 (C): HA 2.067 2.067 3.499 -1.432 RESID 37 (C): CA 61.148 61.148 63.764 -2.616 RESID 37 (C): CB 26.027 26.027 27.659 -1.632 RESID 37 (C): H 7.528 7.528 8.137 -0.609 RESID 38 (L): N 117.642 117.642 119.449 -1.807 RESID 38 (L): HA 3.701 3.701 3.790 -0.089 RESID 38 (L): C 170.300 170.300 178.695 -8.395 RESID 38 (L): CA 58.198 58.198 57.559 0.639 RESID 38 (L): CB 41.143 41.143 41.032 0.111 RESID 38 (L): H 7.901 7.901 7.736 0.165 RESID 39 (S): N 115.268 115.268 116.258 -0.990 RESID 39 (S): HA 4.118 4.118 4.389 -0.271 RESID 39 (S): C 178.300 178.300 177.582 0.718 RESID 39 (S): CA 61.488 61.488 61.595 -0.107 RESID 39 (S): CB 62.551 62.551 62.640 -0.089 RESID 39 (S): H 8.344 8.344 8.613 -0.269 RESID 40 (S): N 119.842 119.842 117.097 2.745 RESID 40 (S): HA 4.253 4.253 4.257 -0.004 RESID 40 (S): C 175.800 175.800 175.650 0.150 RESID 40 (S): CA 61.687 61.687 60.069 1.618 RESID 40 (S): CB 63.050 63.050 62.728 0.322 RESID 40 (S): H 7.900 7.900 7.714 0.186 RESID 41 (M): N 117.799 117.799 119.379 -1.580 RESID 41 (M): HA 4.427 4.427 4.353 0.074 RESID 41 (M): C 176.200 176.200 176.126 0.074 RESID 41 (M): CA 56.154 56.154 56.123 0.031 RESID 41 (M): CB 34.320 34.320 33.594 0.726 RESID 41 (M): H 7.364 7.364 7.535 -0.171 RESID 42 (G): N 107.942 107.942 106.757 1.185 RESID 42 (G): C 175.100 175.100 174.263 0.837 RESID 42 (G): CA 46.107 46.107 45.482 0.625 RESID 42 (G): H 7.741 7.741 7.696 0.045 RESID 43 (L): N 118.548 118.548 119.965 -1.417 RESID 43 (L): HA 4.192 4.192 4.615 -0.423 RESID 43 (L): C 176.200 176.200 177.076 -0.876 RESID 43 (L): CA 55.772 55.772 55.785 -0.013 RESID 43 (L): CB 43.192 43.192 43.546 -0.354 RESID 43 (L): H 7.721 7.721 8.208 -0.487 RESID 44 (I): N 112.479 112.479 115.536 -3.057 RESID 44 (I): HA 4.327 4.327 4.463 -0.136 RESID 44 (I): C 174.200 174.200 173.889 0.311 RESID 44 (I): CA 58.969 58.969 60.096 -1.127 RESID 44 (I): CB 41.218 41.218 39.195 2.023 RESID 44 (I): H 7.024 7.024 7.576 -0.552 RESID 45 (D): N 123.389 123.389 126.892 -3.503 RESID 45 (D): HA 4.513 4.513 4.847 -0.334 RESID 45 (D): C 176.000 176.000 175.388 0.612 RESID 45 (D): CA 54.284 54.284 53.001 1.283 RESID 45 (D): CB 41.201 41.201 44.793 -3.592 RESID 45 (D): H 8.424 8.424 8.589 -0.165 RESID 46 (I): N 121.098 121.098 121.857 -0.759 RESID 46 (I): HA 3.875 3.875 4.126 -0.251 RESID 46 (I): C 175.500 175.500 175.437 0.063 RESID 46 (I): CA 61.644 61.644 62.023 -0.379 RESID 46 (I): CB 38.912 38.912 35.257 3.655 RESID 46 (I): H 7.972 7.972 8.496 -0.524 RESID 47 (D): N 123.479 123.479 127.078 -3.599 RESID 47 (D): HA 4.530 4.530 4.520 0.010 RESID 47 (D): C 176.000 176.000 176.167 -0.167 RESID 47 (D): CA 53.801 53.801 54.945 -1.144 RESID 47 (D): CB 41.216 41.216 41.934 -0.718 RESID 47 (D): H 8.138 8.138 8.183 -0.045 RESID 48 (F): N 122.260 122.260 121.171 1.089 RESID 48 (F): HA 4.534 4.534 4.632 -0.098 RESID 48 (F): C 176.400 176.400 175.716 0.684 RESID 48 (F): CA 58.067 58.067 57.269 0.798 RESID 48 (F): CB 39.188 39.188 38.213 0.975 RESID 48 (F): H 8.174 8.174 8.212 -0.038 RESID 49 (T): N 115.040 115.040 115.126 -0.086 RESID 49 (T): HA 4.188 4.188 4.440 -0.252 RESID 49 (T): C 175.500 175.500 175.788 -0.288 RESID 49 (T): CA 62.578 62.578 62.457 0.121 RESID 49 (T): CB 69.866 69.866 68.838 1.028 RESID 49 (T): H 8.251 8.251 8.113 0.138 RESID 50 (G): N 111.084 111.084 115.409 -4.325 RESID 50 (G): CA 45.502 45.502 44.904 0.598 RESID 50 (G): H 7.848 7.848 9.461 -1.613 RESID 51 (G): N 109.185 109.185 108.949 0.236 RESID 51 (G): CA 45.027 45.027 44.749 0.278 RESID 51 (G): H 8.053 8.053 7.953 0.100 RESID 52 (E): N 121.293 121.293 120.191 1.102 RESID 52 (E): HA 4.180 4.180 3.823 0.357 RESID 52 (E): C 176.300 176.300 177.736 -1.436 RESID 52 (E): CA 56.886 56.886 59.193 -2.307 RESID 52 (E): CB 30.180 30.180 28.282 1.897 RESID 52 (E): H 8.283 8.283 8.026 0.257 RESID 53 (D): N 123.950 123.950 121.796 2.154 RESID 53 (D): HA 4.619 4.619 4.644 -0.025 RESID 53 (D): C 176.200 176.200 177.831 -1.631 RESID 53 (D): CA 54.205 54.205 55.820 -1.615 RESID 53 (D): CB 41.734 41.734 40.798 0.936 RESID 53 (D): H 8.653 8.653 8.386 0.267 RESID 54 (A): N 125.053 125.053 122.443 2.610 RESID 54 (A): HA 4.090 4.090 3.986 0.104 RESID 54 (A): C 170.500 170.500 179.218 -8.718 RESID 54 (A): CA 55.025 55.025 54.746 0.279 RESID 54 (A): CB 18.681 18.681 18.191 0.490 RESID 54 (A): H 8.274 8.274 7.977 0.297 RESID 55 (Q): N 119.004 119.004 119.305 -0.301 RESID 55 (Q): HA 4.059 4.059 4.038 0.021 RESID 55 (Q): C 178.700 178.700 177.876 0.824 RESID 55 (Q): CA 58.824 58.824 58.510 0.314 RESID 55 (Q): CB 28.216 28.216 28.472 -0.256 RESID 55 (Q): H 8.223 8.223 7.861 0.362 RESID 56 (Y): N 120.546 120.546 117.169 3.377 RESID 56 (Y): HA 4.151 4.151 4.477 -0.326 RESID 56 (Y): C 176.600 176.600 177.275 -0.675 RESID 56 (Y): CA 60.802 60.802 58.676 2.126 RESID 56 (Y): CB 37.560 37.560 38.425 -0.865 RESID 56 (Y): H 8.210 8.210 7.665 0.545 RESID 57 (D): N 119.988 119.988 121.872 -1.884 RESID 57 (D): HA 3.835 3.835 3.797 0.038 RESID 57 (D): C 178.100 178.100 178.027 0.073 RESID 57 (D): CA 58.013 58.013 57.831 0.182 RESID 57 (D): CB 40.070 40.070 40.320 -0.250 RESID 57 (D): H 8.399 8.399 7.997 0.402 RESID 58 (A): N 120.051 120.051 120.754 -0.703 RESID 58 (A): HA 4.055 4.055 4.425 -0.370 RESID 58 (A): C 170.300 170.300 179.339 -9.039 RESID 58 (A): CA 55.069 55.069 54.617 0.452 RESID 58 (A): CB 17.960 17.960 18.604 -0.644 RESID 58 (A): H 7.311 7.311 7.936 -0.625 RESID 59 (I): N 120.713 120.713 118.248 2.465 RESID 59 (I): HA 3.673 3.673 3.830 -0.157 RESID 59 (I): C 177.900 177.900 177.441 0.459 RESID 59 (I): CA 65.433 65.433 64.582 0.851 RESID 59 (I): CB 38.891 38.891 38.344 0.547 RESID 59 (I): H 7.491 7.491 7.639 -0.148 RESID 60 (Y): N 120.054 120.054 121.380 -1.326 RESID 60 (Y): HA 3.616 3.616 4.043 -0.427 RESID 60 (Y): C 178.300 178.300 177.134 1.166 RESID 60 (Y): CA 62.789 62.789 62.283 0.506 RESID 60 (Y): CB 37.908 37.908 38.353 -0.445 RESID 60 (Y): H 8.579 8.579 8.761 -0.182 RESID 61 (N): N 118.196 118.196 115.698 2.498 RESID 61 (N): HA 4.069 4.069 4.260 -0.191 RESID 61 (N): C 177.400 177.400 175.913 1.487 RESID 61 (N): CA 56.137 56.137 55.823 0.314 RESID 61 (N): CB 37.892 37.892 38.358 -0.466 RESID 61 (N): H 8.423 8.423 8.714 -0.291 RESID 62 (N): N 119.601 119.601 117.483 2.118 RESID 62 (N): HA 4.386 4.386 4.579 -0.193 RESID 62 (N): CA 55.792 55.792 54.822 0.970 RESID 62 (N): CB 38.785 38.785 39.254 -0.469 RESID 62 (N): H 7.842 7.842 7.598 0.244 RESID 63 (V): N 119.736 119.736 119.716 0.020 RESID 63 (V): HA 3.578 3.578 3.900 -0.322 RESID 63 (V): CA 65.435 65.435 64.634 0.801 RESID 63 (V): CB 31.940 31.940 32.901 -0.961 RESID 63 (V): H 8.236 8.236 7.829 0.407 RESID 64 (T): N 106.873 106.873 110.292 -3.419 RESID 64 (T): HA 3.741 3.741 4.541 -0.800 RESID 64 (T): C 176.700 176.700 174.224 2.476 RESID 64 (T): CA 63.553 63.553 61.009 2.544 RESID 64 (T): CB 69.964 69.964 70.034 -0.070 RESID 64 (T): H 7.489 7.489 7.552 -0.063 RESID 65 (K): N 117.048 117.048 124.468 -7.420 RESID 65 (K): HA 3.834 3.834 4.276 -0.442 RESID 65 (K): C 176.900 176.900 177.151 -0.251 RESID 65 (K): CA 57.080 57.080 58.445 -1.365 RESID 65 (K): CB 30.114 30.114 32.861 -2.747 RESID 65 (K): H 7.486 7.486 9.396 -1.910 RESID 66 (G): N 105.864 105.864 105.881 -0.017 RESID 66 (G): C 175.300 175.300 173.466 1.834 RESID 66 (G): CA 45.113 45.113 44.911 0.202 RESID 66 (G): H 7.916 7.916 8.232 -0.316 RESID 67 (E): N 120.432 120.432 120.347 0.085 RESID 67 (E): HA 4.199 4.199 4.502 -0.303 RESID 67 (E): C 175.900 175.900 175.597 0.303 RESID 67 (E): CA 56.148 56.148 54.876 1.272 RESID 67 (E): CB 30.096 30.096 31.478 -1.382 RESID 67 (E): H 7.497 7.497 7.784 -0.287 RESID 68 (N): N 119.053 119.053 118.457 0.596 RESID 68 (N): HA 4.684 4.684 5.448 -0.764 RESID 68 (N): C 174.600 174.600 174.957 -0.357 RESID 68 (N): CA 53.020 53.020 52.270 0.750 RESID 68 (N): CB 37.355 37.355 39.465 -2.110 RESID 68 (N): H 8.575 8.575 8.543 0.032 RESID 69 (G): N 110.097 110.097 110.948 -0.851 RESID 69 (G): C 171.800 171.800 173.764 -1.964 RESID 69 (G): CA 43.903 43.903 44.731 -0.828 RESID 69 (G): H 7.195 7.195 8.808 -1.613 RESID 70 (V): N 121.816 121.816 117.502 4.314 RESID 70 (V): HA 3.542 3.542 4.415 -0.873 RESID 70 (V): C 175.200 175.200 175.426 -0.226 RESID 70 (V): CA 62.807 62.807 60.453 2.354 RESID 70 (V): CB 32.625 32.625 31.093 1.532 RESID 70 (V): H 9.166 9.166 8.399 0.767 RESID 71 (S): N 124.469 124.469 122.220 2.249 RESID 71 (S): HA 4.719 4.719 4.208 0.511 RESID 71 (S): C 174.700 174.700 175.611 -0.911 RESID 71 (S): CA 56.645 56.645 57.477 -0.832 RESID 71 (S): CB 65.072 65.072 64.374 0.698 RESID 71 (S): H 8.748 8.748 8.166 0.582 RESID 72 (F): N 123.011 123.011 120.089 2.922 RESID 72 (F): HA 3.637 3.637 4.398 -0.761 RESID 72 (F): C 176.800 176.800 177.730 -0.930 RESID 72 (F): CA 61.722 61.722 61.582 0.140 RESID 72 (F): CB 38.009 38.009 38.813 -0.804 RESID 72 (F): H 9.167 9.167 8.699 0.468 RESID 73 (D): N 116.787 116.787 119.118 -2.331 RESID 73 (D): HA 3.941 3.941 4.378 -0.437 RESID 73 (D): C 178.900 178.900 178.208 0.692 RESID 73 (D): CA 57.564 57.564 57.187 0.377 RESID 73 (D): CB 40.400 40.400 39.742 0.658 RESID 73 (D): H 8.256 8.256 8.074 0.182 RESID 74 (N): N 119.445 119.445 119.674 -0.229 RESID 74 (N): HA 4.452 4.452 4.322 0.130 RESID 74 (N): C 177.600 177.600 177.375 0.225 RESID 74 (N): CA 55.282 55.282 56.439 -1.157 RESID 74 (N): CB 37.071 37.071 38.334 -1.264 RESID 74 (N): H 7.566 7.566 7.849 -0.283 RESID 75 (Y): N 125.730 125.730 120.628 5.102 RESID 75 (Y): HA 3.835 3.835 3.946 -0.111 RESID 75 (Y): C 176.200 176.200 177.330 -1.130 RESID 75 (Y): CA 62.040 62.040 61.883 0.157 RESID 75 (Y): CB 38.956 38.956 38.476 0.480 RESID 75 (Y): H 8.566 8.566 8.512 0.054 RESID 76 (V): N 119.563 119.563 119.336 0.227 RESID 76 (V): HA 2.514 2.514 3.624 -1.110 RESID 76 (V): C 177.100 177.100 178.120 -1.020 RESID 76 (V): CA 66.698 66.698 66.239 0.459 RESID 76 (V): CB 31.477 31.477 31.557 -0.080 RESID 76 (V): H 8.183 8.183 7.731 0.452 RESID 77 (Q): N 116.604 116.604 118.750 -2.146 RESID 77 (Q): HA 3.666 3.666 4.069 -0.403 RESID 77 (Q): C 177.700 177.700 177.334 0.366 RESID 77 (Q): CA 58.942 58.942 58.479 0.463 RESID 77 (Q): CB 28.026 28.026 28.877 -0.851 RESID 77 (Q): H 7.252 7.252 8.041 -0.789 RESID 78 (Y): N 119.637 119.637 119.499 0.138 RESID 78 (Y): HA 4.089 4.089 4.370 -0.281 RESID 78 (Y): C 177.300 177.300 177.099 0.201 RESID 78 (Y): CA 61.104 61.104 60.643 0.461 RESID 78 (Y): CB 38.676 38.676 39.328 -0.652 RESID 78 (Y): H 7.546 7.546 7.667 -0.121 RESID 79 (M): N 117.108 117.108 119.828 -2.720 RESID 79 (M): HA 3.733 3.733 3.908 -0.175 RESID 79 (M): C 169.500 169.500 177.609 -8.109 RESID 79 (M): CA 55.881 55.881 57.198 -1.317 RESID 79 (M): CB 31.061 31.061 32.475 -1.415 RESID 79 (M): H 8.167 8.167 8.846 -0.679 RESID 80 (K): N 120.568 120.568 119.930 0.638 RESID 80 (K): HA 3.958 3.958 4.139 -0.181 RESID 80 (K): C 178.100 178.100 179.017 -0.917 RESID 80 (K): CA 58.844 58.844 60.045 -1.201 RESID 80 (K): CB 32.027 32.027 32.112 -0.085 RESID 80 (K): H 8.287 8.287 7.934 0.353 RESID 81 (E): N 119.434 119.434 117.676 1.758 RESID 81 (E): HA 3.987 3.987 4.092 -0.105 RESID 81 (E): C 178.400 178.400 178.213 0.187 RESID 81 (E): CA 58.205 58.205 58.877 -0.672 RESID 81 (E): CB 29.297 29.297 28.889 0.408 RESID 81 (E): H 7.466 7.466 8.443 -0.977 RESID 82 (K): N 119.075 119.075 117.459 1.616 RESID 82 (K): HA 3.944 3.944 4.163 -0.219 RESID 82 (K): CA 56.567 56.567 56.916 -0.349 RESID 82 (K): CB 31.055 31.055 32.740 -1.685 RESID 82 (K): H 7.665 7.665 7.461 0.204 RESID 83 (N): N 118.984 118.984 119.228 -0.244 RESID 83 (N): HA 4.533 4.533 4.579 -0.046 RESID 83 (N): C 177.400 177.400 176.735 0.665 RESID 83 (N): CA 54.286 54.286 56.009 -1.723 RESID 83 (N): CB 39.094 39.094 39.287 -0.193 RESID 83 (N): H 7.873 7.873 8.442 -0.569 RESID 84 (D): N 121.016 121.016 118.920 2.096 RESID 84 (D): HA 4.482 4.482 4.658 -0.176 RESID 84 (D): CA 54.956 54.956 55.476 -0.520 RESID 84 (D): CB 40.994 40.994 40.627 0.367 RESID 84 (D): H 7.934 7.934 8.334 -0.400 RESID 85 (E): N 120.466 120.466 119.018 1.448 RESID 85 (E): HA 4.107 4.107 4.264 -0.157 RESID 85 (E): CA 56.722 56.722 56.002 0.720 RESID 85 (E): CB 30.231 30.231 29.453 0.778 RESID 85 (E): H 7.866 7.866 7.961 -0.095 RESID 86 (N): N 120.117 120.117 120.645 -0.528 RESID 86 (N): HA 4.752 4.752 4.629 0.123 RESID 86 (N): CA 51.239 51.239 52.426 -1.187 RESID 86 (N): CB 38.680 38.680 37.997 0.683 RESID 86 (N): H 8.025 8.025 7.481 0.544 RESID 87 (P): HA 4.358 4.358 4.514 -0.156 RESID 87 (P): CA 62.726 62.726 62.495 0.231 RESID 87 (P): CB 31.865 31.865 32.304 -0.439 RESID 88 (S): N 117.728 117.728 115.460 2.268 RESID 88 (S): CA 56.104 56.104 57.315 -1.211 RESID 88 (S): CB 63.529 63.529 62.790 0.739 RESID 88 (S): H 8.127 8.127 8.237 -0.110 RESID 89 (P): HA 4.118 4.118 4.313 -0.195 RESID 89 (P): C 178.100 178.100 177.953 0.147 RESID 89 (P): CA 65.267 65.267 64.043 1.224 RESID 89 (P): CB 31.768 31.768 31.586 0.182 RESID 90 (E): N 118.598 118.598 120.021 -1.423 RESID 90 (E): HA 4.013 4.013 3.970 0.043 RESID 90 (E): C 178.500 178.500 178.008 0.492 RESID 90 (E): CA 59.204 59.204 59.682 -0.478 RESID 90 (E): CB 29.188 29.188 29.225 -0.037 RESID 90 (E): H 8.457 8.457 8.790 -0.333 RESID 91 (Q): N 120.629 120.629 118.220 2.409 RESID 91 (Q): HA 4.060 4.060 3.983 0.077 RESID 91 (Q): C 178.200 178.200 178.008 0.192 RESID 91 (Q): CA 57.928 57.928 58.027 -0.099 RESID 91 (Q): CB 28.938 28.938 28.045 0.893 RESID 91 (Q): H 7.823 7.823 7.657 0.166 RESID 92 (L): N 120.262 120.262 118.322 1.940 RESID 92 (L): HA 3.701 3.701 3.674 0.027 RESID 92 (L): C 177.700 177.700 178.308 -0.608 RESID 92 (L): CA 57.184 57.184 57.168 0.016 RESID 92 (L): CB 41.137 41.137 40.605 0.532 RESID 92 (L): H 7.962 7.962 7.907 0.055 RESID 93 (N): N 117.378 117.378 116.709 0.669 RESID 93 (N): HA 4.401 4.401 4.329 0.072 RESID 93 (N): C 177.600 177.600 176.878 0.722 RESID 93 (N): CA 56.630 56.630 56.607 0.023 RESID 93 (N): CB 38.732 38.732 38.484 0.248 RESID 93 (N): H 8.258 8.258 8.289 -0.031 RESID 94 (E): N 120.196 120.196 120.983 -0.787 RESID 94 (E): HA 4.032 4.032 3.965 0.067 RESID 94 (E): C 178.800 178.800 178.693 0.107 RESID 94 (E): CA 59.097 59.097 59.294 -0.197 RESID 94 (E): CB 29.446 29.446 29.544 -0.098 RESID 94 (E): H 7.732 7.732 7.622 0.110 RESID 95 (I): N 120.690 120.690 120.852 -0.162 RESID 95 (I): HA 3.746 3.746 3.690 0.056 RESID 95 (I): C 178.500 178.500 177.330 1.170 RESID 95 (I): CA 64.361 64.361 63.238 1.123 RESID 95 (I): CB 38.351 38.351 37.590 0.761 RESID 95 (I): H 7.655 7.655 7.801 -0.146 RESID 96 (F): N 119.593 119.593 117.884 1.709 RESID 96 (F): HA 4.208 4.208 4.105 0.103 RESID 96 (F): C 177.500 177.500 177.515 -0.015 RESID 96 (F): CA 58.841 58.841 60.615 -1.774 RESID 96 (F): CB 37.592 37.592 37.495 0.097 RESID 96 (F): H 8.372 8.372 8.024 0.348 RESID 97 (S): N 113.979 113.979 112.878 1.101 RESID 97 (S): HA 4.131 4.131 4.179 -0.048 RESID 97 (S): C 175.900 175.900 175.049 0.851 RESID 97 (S): CA 61.348 61.348 60.756 0.592 RESID 97 (S): CB 63.133 63.133 62.633 0.499 RESID 97 (S): H 8.066 8.066 7.876 0.190 RESID 98 (T): N 114.590 114.590 116.736 -2.146 RESID 98 (T): HA 4.218 4.218 4.280 -0.062 RESID 98 (T): C 176.000 176.000 175.873 0.127 RESID 98 (T): CA 64.178 64.178 65.333 -1.155 RESID 98 (T): CB 69.359 69.359 69.472 -0.112 RESID 98 (T): H 7.558 7.558 7.520 0.038 RESID 99 (I): N 119.971 119.971 116.779 3.192 RESID 99 (I): HA 4.022 4.022 4.341 -0.319 RESID 99 (I): C 176.200 176.200 176.239 -0.039 RESID 99 (I): CA 62.832 62.832 62.246 0.586 RESID 99 (I): CB 38.723 38.723 37.730 0.993 RESID 99 (I): H 7.710 7.710 8.115 -0.405 RESID 100 (A): N 124.270 124.270 122.573 1.697 RESID 100 (A): HA 4.118 4.118 4.338 -0.220 RESID 100 (A): CA 52.661 52.661 51.051 1.610 RESID 100 (A): CB 18.923 18.923 18.625 0.298 RESID 100 (A): H 8.022 8.022 8.120 -0.098 RESID 101 (A): N 121.274 121.274 122.243 -0.969 RESID 101 (A): HA 4.109 4.109 4.100 0.009 RESID 101 (A): CA 53.408 53.408 53.172 0.236 RESID 101 (A): CB 18.232 18.232 17.350 0.882 RESID 101 (A): H 7.453 7.453 7.395 0.058 RESID 102 (G): N 108.895 108.895 110.964 -2.069 RESID 102 (G): C 174.400 174.400 174.528 -0.128 RESID 102 (G): CA 45.494 45.494 45.267 0.227 RESID 102 (G): H 8.505 8.505 8.490 0.015 RESID 103 (K): N 120.273 120.273 120.255 0.018 RESID 103 (K): HA 4.492 4.492 4.872 -0.380 RESID 103 (K): C 176.400 176.400 175.623 0.777 RESID 103 (K): CA 55.928 55.928 54.606 1.322 RESID 103 (K): CB 33.927 33.927 34.093 -0.166 RESID 103 (K): H 7.840 7.840 7.750 0.090 RESID 104 (D): N 120.706 120.706 118.908 1.798 RESID 104 (D): HA 4.499 4.499 4.318 0.181 RESID 104 (D): C 175.300 175.300 176.116 -0.816 RESID 104 (D): CA 54.989 54.989 55.738 -0.749 RESID 104 (D): CB 41.292 41.292 42.091 -0.799 RESID 104 (D): H 8.533 8.533 8.699 -0.166 RESID 105 (S): N 111.957 111.957 115.609 -3.652 RESID 105 (S): HA 4.798 4.798 4.888 -0.090 RESID 105 (S): C 174.400 174.400 173.836 0.564 RESID 105 (S): CA 57.085 57.085 57.851 -0.766 RESID 105 (S): CB 64.825 64.825 64.846 -0.021 RESID 105 (S): H 7.593 7.593 7.921 -0.328 RESID 106 (I): N 117.998 117.998 127.578 -9.580 RESID 106 (I): HA 4.881 4.881 4.330 0.551 RESID 106 (I): CA 58.828 58.828 60.239 -1.411 RESID 106 (I): CB 41.368 41.368 40.719 0.649 RESID 106 (I): H 8.603 8.603 9.135 -0.532 RESID 107 (T): HA 4.861 4.861 4.954 -0.093 RESID 107 (T): CA 59.889 59.889 59.884 0.005 RESID 107 (T): CB 72.297 72.297 71.978 0.318 RESID 108 (E): N 122.308 122.308 122.768 -0.460 RESID 108 (E): HA 3.977 3.977 3.857 0.120 RESID 108 (E): CA 60.890 60.890 60.515 0.375 RESID 108 (E): CB 29.526 29.526 29.299 0.227 RESID 108 (E): H 9.466 9.466 9.278 0.188 RESID 109 (T): N 115.054 115.054 114.058 0.996 RESID 109 (T): HA 3.996 3.996 4.053 -0.057 RESID 109 (T): CA 66.447 66.447 65.788 0.659 RESID 109 (T): CB 68.440 68.440 68.194 0.246 RESID 109 (T): H 8.056 8.056 8.387 -0.331 RESID 110 (D): N 122.782 122.782 122.463 0.319 RESID 110 (D): HA 4.239 4.239 4.605 -0.366 RESID 110 (D): CA 57.660 57.660 56.911 0.749 RESID 110 (D): CB 41.009 41.009 40.871 0.138 RESID 110 (D): H 7.724 7.724 7.609 0.115 RESID 111 (M): N 118.815 118.815 119.066 -0.251 RESID 111 (M): HA 3.697 3.697 4.154 -0.457 RESID 111 (M): CA 60.349 60.349 59.563 0.786 RESID 111 (M): CB 34.330 34.330 32.968 1.362 RESID 111 (M): H 7.838 7.838 8.076 -0.238 RESID 112 (Q): N 119.936 119.936 116.199 3.737 RESID 112 (Q): HA 4.003 4.003 4.122 -0.119 RESID 112 (Q): CA 58.941 58.941 58.057 0.884 RESID 112 (Q): CB 28.308 28.308 28.205 0.103 RESID 112 (Q): H 8.306 8.306 8.416 -0.110 RESID 113 (K): N 122.060 122.060 120.738 1.322 RESID 113 (K): HA 3.978 3.978 4.056 -0.078 RESID 113 (K): CA 58.991 58.991 58.273 0.718 RESID 113 (K): CB 32.169 32.169 32.318 -0.149 RESID 113 (K): H 8.372 8.372 7.822 0.550 RESID 114 (A): N 119.673 119.673 119.656 0.017 RESID 114 (A): HA 4.253 4.253 4.343 -0.090 RESID 114 (A): C 177.400 177.400 177.707 -0.307 RESID 114 (A): CA 52.116 52.116 51.818 0.298 RESID 114 (A): CB 19.202 19.202 18.650 0.552 RESID 114 (A): H 7.403 7.403 7.454 -0.051 RESID 115 (G): N 131.200 131.200 107.413 23.787 RESID 115 (G): C 175.300 175.300 174.336 0.964 RESID 115 (G): CA 45.484 45.484 45.537 -0.053 RESID 115 (G): H 7.735 7.735 7.580 0.155 RESID 116 (M): N 118.811 118.811 119.157 -0.346 RESID 116 (M): HA 4.225 4.225 4.474 -0.249 RESID 116 (M): C 175.600 175.600 176.668 -1.068 RESID 116 (M): CA 56.950 56.950 54.303 2.647 RESID 116 (M): CB 33.851 33.851 33.018 0.833 RESID 116 (M): H 7.489 7.489 7.504 -0.015 RESID 117 (S): N 118.393 118.393 119.510 -1.117 RESID 117 (S): HA 4.374 4.374 4.335 0.039 RESID 117 (S): C 174.800 174.800 175.479 -0.679 RESID 117 (S): CA 56.930 56.930 58.949 -2.019 RESID 117 (S): CB 65.623 65.623 63.641 1.982 RESID 117 (S): H 8.537 8.537 8.564 -0.027 RESID 118 (A): N 124.185 124.185 130.287 -6.102 RESID 118 (A): HA 3.946 3.946 4.014 -0.068 RESID 118 (A): C 170.200 170.200 179.209 -9.009 RESID 118 (A): CA 55.627 55.627 55.308 0.319 RESID 118 (A): CB 17.964 17.964 18.411 -0.447 RESID 118 (A): H 8.824 8.824 8.884 -0.060 RESID 119 (E): N 117.484 117.484 117.107 0.377 RESID 119 (E): HA 3.954 3.954 4.192 -0.238 RESID 119 (E): C 169.700 169.700 178.937 -9.237 RESID 119 (E): CA 60.016 60.016 58.989 1.027 RESID 119 (E): CB 28.990 28.990 28.350 0.640 RESID 119 (E): H 8.747 8.747 8.787 -0.040 RESID 120 (Q): N 121.575 121.575 119.948 1.627 RESID 120 (Q): HA 3.932 3.932 4.306 -0.374 RESID 120 (Q): C 177.900 177.900 178.478 -0.578 RESID 120 (Q): CA 59.022 59.022 57.937 1.085 RESID 120 (Q): CB 28.870 28.870 28.725 0.145 RESID 120 (Q): H 7.716 7.716 7.682 0.034 RESID 121 (I): N 120.829 120.829 121.215 -0.386 RESID 121 (I): HA 3.511 3.511 3.731 -0.220 RESID 121 (I): CA 65.948 65.948 65.484 0.464 RESID 121 (I): CB 38.026 38.026 37.757 0.269 RESID 121 (I): H 8.282 8.282 8.352 -0.070 RESID 122 (E): N 119.183 119.183 119.051 0.132 RESID 122 (E): HA 3.760 3.760 4.054 -0.294 RESID 122 (E): C 178.900 178.900 178.497 0.403 RESID 122 (E): CA 59.188 59.188 59.043 0.145 RESID 122 (E): CB 28.963 28.963 29.212 -0.249 RESID 122 (E): H 8.192 8.192 8.253 -0.061 RESID 123 (Y): N 120.766 120.766 120.044 0.722 RESID 123 (Y): HA 4.010 4.010 4.351 -0.341 RESID 123 (Y): C 177.700 177.700 177.360 0.340 RESID 123 (Y): CA 61.797 61.797 61.174 0.623 RESID 123 (Y): CB 37.919 37.919 38.940 -1.021 RESID 123 (Y): H 7.637 7.637 7.733 -0.096 RESID 124 (V): N 122.269 122.269 119.922 2.347 RESID 124 (V): HA 3.139 3.139 3.324 -0.185 RESID 124 (V): C 170.900 170.900 177.871 -6.971 RESID 124 (V): CA 67.172 67.172 66.944 0.228 RESID 124 (V): CB 31.308 31.308 31.343 -0.035 RESID 124 (V): H 7.976 7.976 8.364 -0.388 RESID 125 (K): N 117.140 117.140 118.086 -0.946 RESID 125 (K): HA 3.189 3.189 4.264 -1.075 RESID 125 (K): CA 58.878 58.878 59.516 -0.638 RESID 125 (K): CB 32.179 32.179 32.130 0.049 RESID 125 (K): H 7.967 7.967 8.313 -0.346 RESID 126 (A): N 118.076 118.076 121.106 -3.030 RESID 126 (A): HA 4.174 4.174 4.110 0.064 RESID 126 (A): C 178.500 178.500 179.131 -0.631 RESID 126 (A): CA 52.910 52.910 54.920 -2.010 RESID 126 (A): CB 19.425 19.425 18.739 0.686 RESID 126 (A): H 7.386 7.386 7.639 -0.253 RESID 127 (N): N 114.608 114.608 117.078 -2.470 RESID 127 (N): HA 4.647 4.647 4.579 0.068 RESID 127 (N): C 173.900 173.900 176.192 -2.292 RESID 127 (N): CA 54.749 54.749 54.892 -0.143 RESID 127 (N): CB 41.696 41.696 39.051 2.645 RESID 127 (N): H 7.276 7.276 7.753 -0.477 RESID 128 (L): N 122.909 122.909 121.670 1.239 RESID 128 (L): HA 4.529 4.529 4.562 -0.033 RESID 128 (L): CA 53.867 53.867 53.556 0.311 RESID 128 (L): CB 41.539 41.539 41.551 -0.012 RESID 128 (L): H 7.985 7.985 8.355 -0.370 RESID 129 (P): HA 4.448 4.448 4.465 -0.017 RESID 129 (P): C 177.500 177.500 176.472 1.028 RESID 129 (P): CA 62.193 62.193 62.917 -0.724 RESID 129 (P): CB 32.142 32.142 30.183 1.959 RESID 130 (Q): N 122.257 122.257 120.035 2.222 RESID 130 (Q): HA 4.110 4.110 4.197 -0.087 RESID 130 (Q): CA 56.201 56.201 55.562 0.639 RESID 130 (Q): CB 30.013 30.013 28.543 1.470 RESID 130 (Q): H 8.493 8.493 8.080 0.413 RESID 131 (K): N 125.905 125.905 122.167 3.738 RESID 131 (K): HA 4.181 4.181 4.052 0.129 RESID 131 (K): C 176.400 176.400 176.154 0.246 RESID 131 (K): CA 56.137 56.137 56.228 -0.091 RESID 131 (K): CB 35.078 35.078 31.106 3.972 RESID 131 (K): H 8.180 8.180 7.871 0.309 RESID 132 (G): N 123.073 123.073 113.479 9.594 RESID 132 (G): H 8.071 8.071 7.987 0.084 RESID 133 (D): CA 54.013 54.013 53.777 0.236 RESID 133 (D): CB 40.622 40.622 42.367 -1.744 RESID 134 (G): N 108.689 108.689 110.282 -1.593 RESID 134 (G): CA 45.194 45.194 45.408 -0.214 RESID 134 (G): H 7.729 7.729 8.574 -0.845 RESID 135 (Y): HA 4.723 4.723 4.841 -0.118 RESID 135 (Y): C 175.300 175.300 174.175 1.125 RESID 135 (Y): CA 58.138 58.138 56.687 1.451 RESID 135 (Y): CB 40.943 40.943 39.443 1.500 RESID 136 (D): N 122.768 122.768 124.241 -1.473 RESID 136 (D): HA 4.547 4.547 4.622 -0.075 RESID 136 (D): C 175.100 175.100 177.751 -2.651 RESID 136 (D): CA 52.882 52.882 53.927 -1.045 RESID 136 (D): CB 41.308 41.308 41.382 -0.074 RESID 136 (D): H 8.737 8.737 8.671 0.066 RESID 137 (Y): N 124.052 124.052 126.482 -2.430 RESID 137 (Y): HA 4.218 4.218 4.339 -0.121 RESID 137 (Y): C 176.000 176.000 175.868 0.132 RESID 137 (Y): CA 58.786 58.786 57.694 1.092 RESID 137 (Y): CB 38.481 38.481 37.543 0.938 RESID 137 (Y): H 7.526 7.526 8.559 -1.033 RESID 138 (A): N 124.484 124.484 122.003 2.481 RESID 138 (A): HA 3.867 3.867 4.281 -0.414 RESID 138 (A): CA 54.520 54.520 52.629 1.891 RESID 138 (A): CB 18.142 18.142 17.260 0.882 RESID 138 (A): H 7.839 7.839 8.205 -0.366 RESID 139 (A): N 119.418 119.418 123.067 -3.649 RESID 139 (A): HA 4.070 4.070 4.168 -0.098 RESID 139 (A): CA 53.304 53.304 54.854 -1.550 RESID 139 (A): CB 18.856 18.856 18.494 0.362 RESID 139 (A): H 7.632 7.632 7.832 -0.200 RESID 140 (W): N 119.411 119.411 118.288 1.123 RESID 140 (W): HA 4.443 4.443 4.398 0.045 RESID 140 (W): C 169.900 169.900 177.170 -7.270 RESID 140 (W): CA 58.403 58.403 60.811 -2.408 RESID 140 (W): CB 30.053 30.053 29.638 0.415 RESID 140 (W): H 7.618 7.618 7.700 -0.082 RESID 141 (V): N 119.003 119.003 115.975 3.028 RESID 141 (V): HA 3.788 3.788 3.710 0.078 RESID 141 (V): C 177.600 177.600 177.087 0.513 RESID 141 (V): CA 62.843 62.843 64.199 -1.356 RESID 141 (V): CB 32.438 32.438 31.617 0.821 RESID 141 (V): H 7.715 7.715 7.610 0.105 RESID 142 (K): N 123.396 123.396 117.422 5.974 RESID 142 (K): HA 4.183 4.183 4.486 -0.303 RESID 142 (K): CA 56.610 56.610 56.271 0.339 RESID 142 (K): CB 32.952 32.952 33.201 -0.249 RESID 142 (K): H 7.655 7.655 8.214 -0.559 RESID 143 (T): N 114.838 114.838 111.722 3.116 RESID 143 (T): HA 4.262 4.262 3.921 0.341 RESID 143 (T): CA 61.601 61.601 65.909 -4.308 RESID 143 (T): CB 69.843 69.843 68.016 1.827 RESID 143 (T): H 7.904 7.904 8.275 -0.371 N HA C CA CB H RESID 3 (S): 4.859 ----- 0.482 -3.315 -0.238 -0.307 RESID 4 (S): -3.657 -0.118 -0.363 -0.187 0.248 -0.459 RESID 5 (G): -2.980 ----- 2.078 -0.170 ----- -0.544 RESID 6 (V): 0.522 0.010 ----- 1.441 -0.984 0.537 RESID 7 (T): -0.975 0.095 ----- -1.700 0.965 -0.060 RESID 8 (A): -4.998 -0.145 ----- 0.640 -0.808 -0.018 RESID 9 (E): -0.135 -0.019 -9.611 0.626 0.079 0.403 RESID 10 (Q): 1.364 -0.391 -0.378 -0.728 -0.183 -0.526 RESID 11 (M): 4.057 0.458 2.224 -0.606 -1.446 0.408 RESID 12 (Q): 3.740 -0.114 0.559 1.708 -0.960 0.191 RESID 13 (E): -0.112 -0.082 -8.420 1.289 -0.309 -0.341 RESID 14 (F): 0.836 0.639 1.226 -1.420 -0.533 -0.096 RESID 15 (K): 1.647 1.574 -0.043 0.808 1.116 1.055 RESID 16 (Q): -1.079 0.213 -8.840 0.222 0.016 0.373 RESID 17 (S): 0.083 0.076 -1.985 -0.923 -0.176 -0.392 RESID 18 (F): 3.832 -1.474 -0.405 4.676 2.122 0.321 RESID 19 (D): -6.763 -0.267 -0.015 -0.969 -0.613 0.545 RESID 20 (A): -1.489 -0.128 -9.162 0.017 -0.464 -0.269 RESID 21 (F): 0.626 -0.357 0.158 2.486 0.515 -0.241 RESID 22 (D): 3.026 -0.745 0.704 -1.380 -5.496 -0.153 RESID 23 (G): -1.009 ----- -0.425 2.471 ----- -1.971 RESID 24 (N): -5.206 -0.177 -0.298 -2.787 -3.034 -0.857 RESID 25 (H): -3.228 -0.409 -1.603 -1.795 -2.407 -1.797 RESID 26 (D): -1.402 0.112 ----- -2.679 -0.382 -0.116 RESID 27 (G): 6.208 ----- -0.858 0.755 ----- 1.948 RESID 28 (I): 0.613 0.396 2.738 -0.512 2.160 0.113 RESID 29 (L): 6.517 0.779 1.065 -0.099 -4.697 0.612 RESID 30 (D): 3.078 0.068 -2.021 -0.873 -2.623 0.866 RESID 31 (K): -6.631 -0.496 -8.339 1.445 0.577 -0.469 RESID 32 (L): 1.363 -0.059 -1.693 0.334 -0.760 -0.652 RESID 33 (E): 4.883 0.035 ----- -0.223 1.857 0.443 RESID 34 (F): -2.055 0.027 -0.607 0.187 -2.098 1.227 RESID 35 (R): 2.097 -0.192 0.834 0.112 0.145 -0.960 RESID 36 (S): 0.325 -0.050 ----- 0.073 -0.205 0.127 RESID 37 (C): 2.305 -1.432 ----- -2.616 -1.632 -0.609 RESID 38 (L): -1.807 -0.089 -8.395 0.639 0.111 0.165 RESID 39 (S): -0.990 -0.271 0.718 -0.107 -0.089 -0.269 RESID 40 (S): 2.745 -0.004 0.150 1.618 0.322 0.186 RESID 41 (M): -1.580 0.074 0.074 0.031 0.726 -0.171 RESID 42 (G): 1.185 ----- 0.837 0.625 ----- 0.045 RESID 43 (L): -1.417 -0.423 -0.876 -0.013 -0.354 -0.487 RESID 44 (I): -3.057 -0.136 0.311 -1.127 2.023 -0.552 RESID 45 (D): -3.503 -0.334 0.612 1.283 -3.592 -0.165 RESID 46 (I): -0.759 -0.251 0.063 -0.379 3.655 -0.524 RESID 47 (D): -3.599 0.010 -0.167 -1.144 -0.718 -0.045 RESID 48 (F): 1.089 -0.098 0.684 0.798 0.975 -0.038 RESID 49 (T): -0.086 -0.252 -0.288 0.121 1.028 0.138 RESID 50 (G): -4.325 ----- ----- 0.598 ----- -1.613 RESID 51 (G): 0.236 ----- ----- 0.278 ----- 0.100 RESID 52 (E): 1.102 0.357 -1.436 -2.307 1.897 0.257 RESID 53 (D): 2.154 -0.025 -1.631 -1.615 0.936 0.267 RESID 54 (A): 2.610 0.104 -8.718 0.279 0.490 0.297 RESID 55 (Q): -0.301 0.021 0.824 0.314 -0.256 0.362 RESID 56 (Y): 3.377 -0.326 -0.675 2.126 -0.865 0.545 RESID 57 (D): -1.884 0.038 0.073 0.182 -0.250 0.402 RESID 58 (A): -0.703 -0.370 -9.039 0.452 -0.644 -0.625 RESID 59 (I): 2.465 -0.157 0.459 0.851 0.547 -0.148 RESID 60 (Y): -1.326 -0.427 1.166 0.506 -0.445 -0.182 RESID 61 (N): 2.498 -0.191 1.487 0.314 -0.466 -0.291 RESID 62 (N): 2.118 -0.193 ----- 0.970 -0.469 0.244 RESID 63 (V): 0.020 -0.322 ----- 0.801 -0.961 0.407 RESID 64 (T): -3.419 -0.800 2.476 2.544 -0.070 -0.063 RESID 65 (K): -7.420 -0.442 -0.251 -1.365 -2.747 -1.910 RESID 66 (G): -0.017 ----- 1.834 0.202 ----- -0.316 RESID 67 (E): 0.085 -0.303 0.303 1.272 -1.382 -0.287 RESID 68 (N): 0.596 -0.764 -0.357 0.750 -2.110 0.032 RESID 69 (G): -0.851 ----- -1.964 -0.828 ----- -1.613 RESID 70 (V): 4.314 -0.873 -0.226 2.354 1.532 0.767 RESID 71 (S): 2.249 0.511 -0.911 -0.832 0.698 0.582 RESID 72 (F): 2.922 -0.761 -0.930 0.140 -0.804 0.468 RESID 73 (D): -2.331 -0.437 0.692 0.377 0.658 0.182 RESID 74 (N): -0.229 0.130 0.225 -1.157 -1.264 -0.283 RESID 75 (Y): 5.102 -0.111 -1.130 0.157 0.480 0.054 RESID 76 (V): 0.227 -1.110 -1.020 0.459 -0.080 0.452 RESID 77 (Q): -2.146 -0.403 0.366 0.463 -0.851 -0.789 RESID 78 (Y): 0.138 -0.281 0.201 0.461 -0.652 -0.121 RESID 79 (M): -2.720 -0.175 -8.109 -1.317 -1.415 -0.679 RESID 80 (K): 0.638 -0.181 -0.917 -1.201 -0.085 0.353 RESID 81 (E): 1.758 -0.105 0.187 -0.672 0.408 -0.977 RESID 82 (K): 1.616 -0.219 ----- -0.349 -1.685 0.204 RESID 83 (N): -0.244 -0.046 0.665 -1.723 -0.193 -0.569 RESID 84 (D): 2.096 -0.176 ----- -0.520 0.367 -0.400 RESID 85 (E): 1.448 -0.157 ----- 0.720 0.778 -0.095 RESID 86 (N): -0.528 0.123 ----- -1.187 0.683 0.544 RESID 87 (P): ----- -0.156 ----- 0.231 -0.439 ----- RESID 88 (S): 2.268 ----- ----- -1.211 0.739 -0.110 RESID 89 (P): ----- -0.195 0.147 1.224 0.182 ----- RESID 90 (E): -1.423 0.043 0.492 -0.478 -0.037 -0.333 RESID 91 (Q): 2.409 0.077 0.192 -0.099 0.893 0.166 RESID 92 (L): 1.940 0.027 -0.608 0.016 0.532 0.055 RESID 93 (N): 0.669 0.072 0.722 0.023 0.248 -0.031 RESID 94 (E): -0.787 0.067 0.107 -0.197 -0.098 0.110 RESID 95 (I): -0.162 0.056 1.170 1.123 0.761 -0.146 RESID 96 (F): 1.709 0.103 -0.015 -1.774 0.097 0.348 RESID 97 (S): 1.101 -0.048 0.851 0.592 0.499 0.190 RESID 98 (T): -2.146 -0.062 0.127 -1.155 -0.112 0.038 RESID 99 (I): 3.192 -0.319 -0.039 0.586 0.993 -0.405 RESID 100 (A): 1.697 -0.220 ----- 1.610 0.298 -0.098 RESID 101 (A): -0.969 0.009 ----- 0.236 0.882 0.058 RESID 102 (G): -2.069 ----- -0.128 0.227 ----- 0.015 RESID 103 (K): 0.018 -0.380 0.777 1.322 -0.166 0.090 RESID 104 (D): 1.798 0.181 -0.816 -0.749 -0.799 -0.166 RESID 105 (S): -3.652 -0.090 0.564 -0.766 -0.021 -0.328 RESID 106 (I): -9.580 0.551 ----- -1.411 0.649 -0.532 RESID 107 (T): ----- -0.093 ----- 0.005 0.318 ----- RESID 108 (E): -0.460 0.120 ----- 0.375 0.227 0.188 RESID 109 (T): 0.996 -0.057 ----- 0.659 0.246 -0.331 RESID 110 (D): 0.319 -0.366 ----- 0.749 0.138 0.115 RESID 111 (M): -0.251 -0.457 ----- 0.786 1.362 -0.238 RESID 112 (Q): 3.737 -0.119 ----- 0.884 0.103 -0.110 RESID 113 (K): 1.322 -0.078 ----- 0.718 -0.149 0.550 RESID 114 (A): 0.017 -0.090 -0.307 0.298 0.552 -0.051 RESID 115 (G): 23.787 ----- 0.964 -0.053 ----- 0.155 RESID 116 (M): -0.346 -0.249 -1.068 2.647 0.833 -0.015 RESID 117 (S): -1.117 0.039 -0.679 -2.019 1.982 -0.027 RESID 118 (A): -6.102 -0.068 -9.009 0.319 -0.447 -0.060 RESID 119 (E): 0.377 -0.238 -9.237 1.027 0.640 -0.040 RESID 120 (Q): 1.627 -0.374 -0.578 1.085 0.145 0.034 RESID 121 (I): -0.386 -0.220 ----- 0.464 0.269 -0.070 RESID 122 (E): 0.132 -0.294 0.403 0.145 -0.249 -0.061 RESID 123 (Y): 0.722 -0.341 0.340 0.623 -1.021 -0.096 RESID 124 (V): 2.347 -0.185 -6.971 0.228 -0.035 -0.388 RESID 125 (K): -0.946 -1.075 ----- -0.638 0.049 -0.346 RESID 126 (A): -3.030 0.064 -0.631 -2.010 0.686 -0.253 RESID 127 (N): -2.470 0.068 -2.292 -0.143 2.645 -0.477 RESID 128 (L): 1.239 -0.033 ----- 0.311 -0.012 -0.370 RESID 129 (P): ----- -0.017 1.028 -0.724 1.959 ----- RESID 130 (Q): 2.222 -0.087 ----- 0.639 1.470 0.413 RESID 131 (K): 3.738 0.129 0.246 -0.091 3.972 0.309 RESID 132 (G): 9.594 ----- ----- ----- ----- 0.084 RESID 133 (D): ----- ----- ----- 0.236 -1.744 ----- RESID 134 (G): -1.593 ----- ----- -0.214 ----- -0.845 RESID 135 (Y): ----- -0.118 1.125 1.451 1.500 ----- RESID 136 (D): -1.473 -0.075 -2.651 -1.045 -0.074 0.066 RESID 137 (Y): -2.430 -0.121 0.132 1.092 0.938 -1.033 RESID 138 (A): 2.481 -0.414 ----- 1.891 0.882 -0.366 RESID 139 (A): -3.649 -0.098 ----- -1.550 0.362 -0.200 RESID 140 (W): 1.123 0.045 -7.270 -2.408 0.415 -0.082 RESID 141 (V): 3.028 0.078 0.513 -1.356 0.821 0.105 RESID 142 (K): 5.974 -0.303 ----- 0.339 -0.249 -0.559 RESID 143 (T): 3.116 0.341 ----- -4.308 1.827 -0.371 DATA CS_STAT_INFO N RMS: 3.518 ppm Count: 135 Average Difference: -0.366 +/- 3.512 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 145 Average Difference: 0.113 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 3.220 ppm Count: 104 Average Difference: 0.987 +/- 3.080 ppm DATA CS_STAT_INFO CA RMS: 1.257 ppm Count: 141 Average Difference: 0.001 +/- 1.261 ppm DATA CS_STAT_INFO CB RMS: 1.326 ppm Count: 129 Average Difference: -0.008 +/- 1.331 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 135 Average Difference: 0.098 +/- 0.545 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 175.286 3.614 RESID 2 (S): CA 57.200 57.200 60.576 -3.376 RESID 3 (S): N 121.400 121.400 120.395 1.005 RESID 3 (S): C 174.700 174.700 173.286 1.414 RESID 3 (S): CA 54.500 54.500 58.031 -3.531 RESID 3 (S): CB 63.800 63.800 63.271 0.529 RESID 3 (S): H 7.600 7.600 8.461 -0.861 RESID 4 (S): N 118.232 118.232 120.528 -2.296 RESID 4 (S): HA 4.352 4.352 4.456 -0.104 RESID 4 (S): C 175.000 175.000 175.099 -0.099 RESID 4 (S): CA 58.739 58.739 59.283 -0.544 RESID 4 (S): CB 63.735 63.735 63.356 0.379 RESID 4 (S): H 8.245 8.245 8.242 0.003 RESID 5 (G): N 111.015 111.015 113.183 -2.168 RESID 5 (G): C 175.900 175.900 172.929 2.971 RESID 5 (G): CA 45.178 45.178 44.994 0.184 RESID 5 (G): H 8.282 8.282 8.670 -0.388 RESID 6 (V): N 119.582 119.582 119.891 -0.309 RESID 6 (V): HA 4.336 4.336 4.456 -0.120 RESID 6 (V): CA 61.360 61.360 60.112 1.248 RESID 6 (V): CB 33.324 33.324 33.759 -0.435 RESID 6 (V): H 7.829 7.829 7.449 0.380 RESID 7 (T): N 118.152 118.152 118.382 -0.230 RESID 7 (T): HA 4.319 4.319 4.441 -0.122 RESID 7 (T): CA 61.162 61.162 60.983 0.179 RESID 7 (T): CB 71.098 71.098 70.317 0.781 RESID 7 (T): H 8.366 8.366 8.304 0.062 RESID 8 (A): N 124.443 124.443 129.434 -4.991 RESID 8 (A): HA 4.013 4.013 4.177 -0.164 RESID 8 (A): CA 55.321 55.321 54.626 0.695 RESID 8 (A): CB 17.954 17.954 18.620 -0.666 RESID 8 (A): H 8.796 8.796 8.783 0.013 RESID 9 (E): N 118.606 118.606 118.424 0.182 RESID 9 (E): HA 3.922 3.922 4.080 -0.158 RESID 9 (E): C 169.300 169.300 178.439 -9.139 RESID 9 (E): CA 60.093 60.093 59.011 1.082 RESID 9 (E): CB 28.933 28.933 29.498 -0.565 RESID 9 (E): H 8.646 8.646 8.014 0.632 RESID 10 (Q): N 121.225 121.225 119.693 1.532 RESID 10 (Q): HA 3.693 3.693 4.398 -0.705 RESID 10 (Q): C 177.800 177.800 178.656 -0.856 RESID 10 (Q): CA 58.328 58.328 58.742 -0.415 RESID 10 (Q): CB 28.672 28.672 28.665 0.007 RESID 10 (Q): H 7.685 7.685 7.729 -0.044 RESID 11 (M): N 118.608 118.608 115.992 2.616 RESID 11 (M): HA 4.312 4.312 4.453 -0.141 RESID 11 (M): C 178.800 178.800 177.106 1.694 RESID 11 (M): CA 57.764 57.764 58.427 -0.663 RESID 11 (M): CB 30.911 30.911 32.558 -1.647 RESID 11 (M): H 8.346 8.346 7.949 0.397 RESID 12 (Q): N 118.886 118.886 117.782 1.104 RESID 12 (Q): HA 4.054 4.054 4.035 0.019 RESID 12 (Q): C 178.500 178.500 177.530 0.970 RESID 12 (Q): CA 58.776 58.776 57.884 0.892 RESID 12 (Q): CB 28.168 28.168 29.945 -1.777 RESID 12 (Q): H 7.737 7.737 7.815 -0.078 RESID 13 (E): N 121.503 121.503 121.286 0.217 RESID 13 (E): HA 4.057 4.057 3.971 0.086 RESID 13 (E): C 170.100 170.100 179.304 -9.204 RESID 13 (E): CA 59.477 59.477 59.733 -0.256 RESID 13 (E): CB 29.118 29.118 29.770 -0.652 RESID 13 (E): H 7.614 7.614 8.198 -0.584 RESID 14 (F): N 119.656 119.656 119.576 0.080 RESID 14 (F): HA 5.120 5.120 4.439 0.681 RESID 14 (F): C 178.400 178.400 176.872 1.528 RESID 14 (F): CA 57.878 57.878 60.066 -2.188 RESID 14 (F): CB 37.830 37.830 38.723 -0.893 RESID 14 (F): H 8.661 8.661 8.821 -0.160 RESID 15 (K): N 121.752 121.752 119.307 2.445 RESID 15 (K): HA 4.030 4.030 2.635 1.395 RESID 15 (K): C 177.600 177.600 177.921 -0.321 RESID 15 (K): CA 59.095 59.095 58.322 0.773 RESID 15 (K): CB 32.008 32.008 31.193 0.815 RESID 15 (K): H 8.620 8.620 7.215 1.405 RESID 16 (Q): N 117.648 117.648 116.870 0.778 RESID 16 (Q): HA 4.132 4.132 4.011 0.121 RESID 16 (Q): C 169.500 169.500 178.237 -8.737 RESID 16 (Q): CA 59.172 59.172 57.261 1.911 RESID 16 (Q): CB 28.548 28.548 28.171 0.377 RESID 16 (Q): H 7.994 7.994 7.546 0.448 RESID 17 (S): N 115.990 115.990 117.905 -1.915 RESID 17 (S): HA 4.353 4.353 4.316 0.037 RESID 17 (S): C 175.100 175.100 176.942 -1.842 RESID 17 (S): CA 61.404 61.404 62.313 -0.909 RESID 17 (S): CB 62.851 62.851 63.094 -0.243 RESID 17 (S): H 8.238 8.238 8.074 0.164 RESID 18 (F): N 124.236 124.236 119.897 4.339 RESID 18 (F): HA 3.626 3.626 4.782 -1.156 RESID 18 (F): C 177.400 177.400 177.727 -0.327 RESID 18 (F): CA 62.408 62.408 58.910 3.498 RESID 18 (F): CB 40.164 40.164 37.950 2.214 RESID 18 (F): H 8.605 8.605 8.381 0.224 RESID 19 (D): N 116.393 116.393 122.363 -5.970 RESID 19 (D): HA 4.297 4.297 4.440 -0.143 RESID 19 (D): C 178.900 178.900 178.781 0.119 RESID 19 (D): CA 57.151 57.151 58.115 -0.964 RESID 19 (D): CB 40.100 40.100 40.561 -0.461 RESID 19 (D): H 8.539 8.539 7.300 1.239 RESID 20 (A): N 121.291 121.291 121.693 -0.402 RESID 20 (A): HA 3.865 3.865 3.963 -0.098 RESID 20 (A): C 169.300 169.300 178.415 -9.115 RESID 20 (A): CA 54.443 54.443 54.512 -0.069 RESID 20 (A): CB 17.830 17.830 18.383 -0.553 RESID 20 (A): H 7.600 7.600 7.930 -0.330 RESID 21 (F): N 114.007 114.007 113.768 0.239 RESID 21 (F): HA 4.287 4.287 4.767 -0.480 RESID 21 (F): C 175.000 175.000 174.650 0.350 RESID 21 (F): CA 59.469 59.469 57.525 1.944 RESID 21 (F): CB 39.508 39.508 39.725 -0.217 RESID 21 (F): H 7.308 7.308 7.747 -0.439 RESID 22 (D): N 122.514 122.514 120.565 1.949 RESID 22 (D): HA 4.402 4.402 4.940 -0.538 RESID 22 (D): C 177.500 177.500 176.373 1.127 RESID 22 (D): CA 52.146 52.146 52.894 -0.748 RESID 22 (D): CB 38.170 38.170 43.944 -5.774 RESID 22 (D): H 7.356 7.356 7.573 -0.217 RESID 23 (G): N 111.760 111.760 110.129 1.631 RESID 23 (G): C 174.300 174.300 173.868 0.432 RESID 23 (G): CA 47.327 47.327 45.154 2.173 RESID 23 (G): H 7.578 7.578 8.671 -1.093 RESID 24 (N): N 113.459 113.459 119.452 -5.993 RESID 24 (N): HA 4.578 4.578 4.788 -0.210 RESID 24 (N): C 175.100 175.100 175.482 -0.382 RESID 24 (N): CA 50.900 50.900 53.021 -2.121 RESID 24 (N): CB 36.737 36.737 40.035 -3.298 RESID 24 (N): H 7.506 7.506 8.481 -0.975 RESID 25 (H): N 115.226 115.226 118.031 -2.805 RESID 25 (H): HA 4.194 4.194 4.655 -0.461 RESID 25 (H): C 174.100 174.100 174.186 -0.086 RESID 25 (H): CA 56.193 56.193 57.611 -1.418 RESID 25 (H): CB 26.312 26.312 28.590 -2.278 RESID 25 (H): H 7.567 7.567 9.423 -1.856 RESID 26 (D): N 118.449 118.449 118.255 0.194 RESID 26 (D): HA 4.650 4.650 4.586 0.064 RESID 26 (D): CA 53.145 53.145 55.250 -2.105 RESID 26 (D): CB 40.831 40.831 41.888 -1.057 RESID 26 (D): H 8.209 8.209 7.998 0.211 RESID 27 (G): N 113.412 113.412 105.472 7.940 RESID 27 (G): C 172.600 172.600 172.966 -0.366 RESID 27 (G): CA 45.746 45.746 44.721 1.025 RESID 27 (G): H 10.418 10.418 8.324 2.094 RESID 28 (I): N 117.354 117.354 115.173 2.181 RESID 28 (I): HA 4.773 4.773 4.298 0.475 RESID 28 (I): C 175.500 175.500 172.674 2.826 RESID 28 (I): CA 58.674 58.674 58.717 -0.043 RESID 28 (I): CB 42.992 42.992 41.245 1.747 RESID 28 (I): H 7.656 7.656 6.739 0.917 RESID 29 (L): N 126.371 126.371 120.307 6.064 RESID 29 (L): HA 5.405 5.405 4.694 0.711 RESID 29 (L): C 176.000 176.000 174.942 1.058 RESID 29 (L): CA 52.435 52.435 52.925 -0.490 RESID 29 (L): CB 41.776 41.776 46.671 -4.895 RESID 29 (L): H 8.920 8.920 8.636 0.284 RESID 30 (D): N 125.973 125.973 123.424 2.549 RESID 30 (D): HA 4.658 4.658 4.623 0.035 RESID 30 (D): C 174.700 174.700 176.607 -1.907 RESID 30 (D): CA 52.633 52.633 53.651 -1.018 RESID 30 (D): CB 40.606 40.606 43.102 -2.496 RESID 30 (D): H 9.230 9.230 8.899 0.331 RESID 31 (K): N 116.128 116.128 122.624 -6.496 RESID 31 (K): HA 3.583 3.583 3.719 -0.136 RESID 31 (K): C 170.100 170.100 178.245 -8.145 RESID 31 (K): CA 60.769 60.769 59.258 1.511 RESID 31 (K): CB 33.070 33.070 32.452 0.618 RESID 31 (K): H 8.140 8.140 8.539 -0.399 RESID 32 (L): N 120.781 120.781 117.532 3.249 RESID 32 (L): HA 4.126 4.126 3.974 0.152 RESID 32 (L): C 177.500 177.500 179.312 -1.812 RESID 32 (L): CA 57.668 57.668 57.678 -0.010 RESID 32 (L): CB 41.405 41.405 41.058 0.347 RESID 32 (L): H 8.005 8.005 8.578 -0.573 RESID 33 (E): N 124.356 124.356 118.640 5.716 RESID 33 (E): HA 4.113 4.113 4.285 -0.172 RESID 33 (E): CA 59.037 59.037 57.294 1.743 RESID 33 (E): CB 31.189 31.189 29.062 2.127 RESID 33 (E): H 8.790 8.790 7.805 0.985 RESID 34 (F): N 118.327 118.327 122.893 -4.566 RESID 34 (F): HA 4.300 4.300 4.281 0.019 RESID 34 (F): C 176.500 176.500 176.474 0.026 RESID 34 (F): CA 59.766 59.766 60.178 -0.412 RESID 34 (F): CB 36.975 36.975 39.170 -2.195 RESID 34 (F): H 9.487 9.487 8.618 0.869 RESID 35 (R): N 121.806 121.806 119.488 2.318 RESID 35 (R): HA 3.118 3.118 3.052 0.066 RESID 35 (R): C 178.700 178.700 177.534 1.166 RESID 35 (R): CA 59.739 59.739 60.319 -0.580 RESID 35 (R): CB 29.600 29.600 29.250 0.350 RESID 35 (R): H 7.099 7.099 8.060 -0.961 RESID 36 (S): N 115.789 115.789 116.027 -0.238 RESID 36 (S): HA 3.957 3.957 4.044 -0.087 RESID 36 (S): CA 61.673 61.673 61.562 0.111 RESID 36 (S): CB 62.650 62.650 62.790 -0.140 RESID 36 (S): H 7.690 7.690 7.302 0.388 RESID 37 (C): N 123.683 123.683 122.341 1.342 RESID 37 (C): HA 2.067 2.067 3.230 -1.163 RESID 37 (C): CA 61.148 61.148 63.942 -2.794 RESID 37 (C): CB 26.027 26.027 27.471 -1.444 RESID 37 (C): H 7.528 7.528 8.318 -0.790 RESID 38 (L): N 117.642 117.642 118.537 -0.895 RESID 38 (L): HA 3.701 3.701 3.821 -0.120 RESID 38 (L): C 170.300 170.300 178.906 -8.606 RESID 38 (L): CA 58.198 58.198 57.973 0.225 RESID 38 (L): CB 41.143 41.143 41.288 -0.145 RESID 38 (L): H 7.901 7.901 7.857 0.044 RESID 39 (S): N 115.268 115.268 116.460 -1.192 RESID 39 (S): HA 4.118 4.118 4.573 -0.455 RESID 39 (S): C 178.300 178.300 177.166 1.134 RESID 39 (S): CA 61.488 61.488 61.584 -0.096 RESID 39 (S): CB 62.551 62.551 63.007 -0.456 RESID 39 (S): H 8.344 8.344 7.804 0.540 RESID 40 (S): N 119.842 119.842 116.792 3.050 RESID 40 (S): HA 4.253 4.253 4.338 -0.085 RESID 40 (S): C 175.800 175.800 175.498 0.302 RESID 40 (S): CA 61.687 61.687 60.188 1.499 RESID 40 (S): CB 63.050 63.050 63.084 -0.035 RESID 40 (S): H 7.900 7.900 8.049 -0.149 RESID 41 (M): N 117.799 117.799 119.465 -1.666 RESID 41 (M): HA 4.427 4.427 4.413 0.014 RESID 41 (M): C 176.200 176.200 176.239 -0.039 RESID 41 (M): CA 56.154 56.154 56.261 -0.107 RESID 41 (M): CB 34.320 34.320 33.682 0.638 RESID 41 (M): H 7.364 7.364 7.650 -0.286 RESID 42 (G): N 107.942 107.942 106.707 1.235 RESID 42 (G): C 175.100 175.100 174.401 0.699 RESID 42 (G): CA 46.107 46.107 45.408 0.699 RESID 42 (G): H 7.741 7.741 7.720 0.021 RESID 43 (L): N 118.548 118.548 120.551 -2.003 RESID 43 (L): HA 4.192 4.192 4.519 -0.327 RESID 43 (L): C 176.200 176.200 177.419 -1.219 RESID 43 (L): CA 55.772 55.772 56.264 -0.492 RESID 43 (L): CB 43.192 43.192 43.188 0.005 RESID 43 (L): H 7.721 7.721 8.001 -0.280 RESID 44 (I): N 112.479 112.479 115.466 -2.987 RESID 44 (I): HA 4.327 4.327 4.438 -0.111 RESID 44 (I): C 174.200 174.200 174.263 -0.063 RESID 44 (I): CA 58.969 58.969 59.939 -0.970 RESID 44 (I): CB 41.218 41.218 38.904 2.314 RESID 44 (I): H 7.024 7.024 7.595 -0.571 RESID 45 (D): N 123.389 123.389 127.659 -4.270 RESID 45 (D): HA 4.513 4.513 4.877 -0.364 RESID 45 (D): C 176.000 176.000 176.971 -0.971 RESID 45 (D): CA 54.284 54.284 51.824 2.460 RESID 45 (D): CB 41.201 41.201 44.279 -3.078 RESID 45 (D): H 8.424 8.424 8.723 -0.299 RESID 46 (I): N 121.098 121.098 120.693 0.405 RESID 46 (I): HA 3.875 3.875 4.150 -0.275 RESID 46 (I): C 175.500 175.500 176.096 -0.596 RESID 46 (I): CA 61.644 61.644 61.285 0.360 RESID 46 (I): CB 38.912 38.912 36.366 2.546 RESID 46 (I): H 7.972 7.972 8.425 -0.453 RESID 47 (D): N 123.479 123.479 121.243 2.236 RESID 47 (D): HA 4.530 4.530 4.345 0.185 RESID 47 (D): C 176.000 176.000 176.454 -0.454 RESID 47 (D): CA 53.801 53.801 55.837 -2.035 RESID 47 (D): CB 41.216 41.216 41.091 0.125 RESID 47 (D): H 8.138 8.138 7.876 0.262 RESID 48 (F): N 122.260 122.260 119.424 2.836 RESID 48 (F): HA 4.534 4.534 4.543 -0.009 RESID 48 (F): C 176.400 176.400 176.049 0.351 RESID 48 (F): CA 58.067 58.067 57.852 0.215 RESID 48 (F): CB 39.188 39.188 39.404 -0.216 RESID 48 (F): H 8.174 8.174 7.610 0.564 RESID 49 (T): N 115.040 115.040 115.303 -0.263 RESID 49 (T): HA 4.188 4.188 4.192 -0.004 RESID 49 (T): C 175.500 175.500 174.695 0.805 RESID 49 (T): CA 62.578 62.578 63.221 -0.643 RESID 49 (T): CB 69.866 69.866 68.355 1.511 RESID 49 (T): H 8.251 8.251 8.454 -0.203 RESID 50 (G): N 111.084 111.084 113.831 -2.747 RESID 50 (G): CA 45.502 45.502 44.894 0.608 RESID 50 (G): H 7.848 7.848 7.927 -0.079 RESID 51 (G): N 109.185 109.185 108.152 1.033 RESID 51 (G): CA 45.027 45.027 45.406 -0.379 RESID 51 (G): H 8.053 8.053 8.537 -0.484 RESID 52 (E): N 121.293 121.293 119.429 1.864 RESID 52 (E): HA 4.180 4.180 4.211 -0.031 RESID 52 (E): C 176.300 176.300 176.553 -0.253 RESID 52 (E): CA 56.886 56.886 58.249 -1.363 RESID 52 (E): CB 30.180 30.180 29.753 0.427 RESID 52 (E): H 8.283 8.283 8.396 -0.113 RESID 53 (D): N 123.950 123.950 114.932 9.018 RESID 53 (D): HA 4.619 4.619 4.537 0.082 RESID 53 (D): C 176.200 176.200 176.768 -0.568 RESID 53 (D): CA 54.205 54.205 55.040 -0.835 RESID 53 (D): CB 41.734 41.734 40.803 0.931 RESID 53 (D): H 8.653 8.653 8.143 0.510 RESID 54 (A): N 125.053 125.053 123.920 1.133 RESID 54 (A): HA 4.090 4.090 4.078 0.012 RESID 54 (A): C 170.500 170.500 179.325 -8.825 RESID 54 (A): CA 55.025 55.025 55.809 -0.784 RESID 54 (A): CB 18.681 18.681 18.636 0.045 RESID 54 (A): H 8.274 8.274 9.278 -1.004 RESID 55 (Q): N 119.004 119.004 117.259 1.745 RESID 55 (Q): HA 4.059 4.059 4.045 0.014 RESID 55 (Q): C 178.700 178.700 178.507 0.193 RESID 55 (Q): CA 58.824 58.824 58.163 0.662 RESID 55 (Q): CB 28.216 28.216 28.376 -0.160 RESID 55 (Q): H 8.223 8.223 8.421 -0.198 RESID 56 (Y): N 120.546 120.546 121.462 -0.916 RESID 56 (Y): HA 4.151 4.151 4.070 0.081 RESID 56 (Y): C 176.600 176.600 177.127 -0.527 RESID 56 (Y): CA 60.802 60.802 61.151 -0.349 RESID 56 (Y): CB 37.560 37.560 38.357 -0.797 RESID 56 (Y): H 8.210 8.210 7.854 0.356 RESID 57 (D): N 119.988 119.988 120.731 -0.743 RESID 57 (D): HA 3.835 3.835 4.321 -0.486 RESID 57 (D): C 178.100 178.100 178.093 0.007 RESID 57 (D): CA 58.013 58.013 57.790 0.223 RESID 57 (D): CB 40.070 40.070 40.848 -0.778 RESID 57 (D): H 8.399 8.399 8.621 -0.222 RESID 58 (A): N 120.051 120.051 120.589 -0.538 RESID 58 (A): HA 4.055 4.055 4.110 -0.055 RESID 58 (A): C 170.300 170.300 179.176 -8.876 RESID 58 (A): CA 55.069 55.069 54.726 0.343 RESID 58 (A): CB 17.960 17.960 18.411 -0.451 RESID 58 (A): H 7.311 7.311 8.017 -0.706 RESID 59 (I): N 120.713 120.713 117.877 2.836 RESID 59 (I): HA 3.673 3.673 3.874 -0.201 RESID 59 (I): C 177.900 177.900 177.252 0.648 RESID 59 (I): CA 65.433 65.433 64.074 1.359 RESID 59 (I): CB 38.891 38.891 38.393 0.498 RESID 59 (I): H 7.491 7.491 7.289 0.202 RESID 60 (Y): N 120.054 120.054 120.541 -0.487 RESID 60 (Y): HA 3.616 3.616 3.667 -0.051 RESID 60 (Y): C 178.300 178.300 177.229 1.071 RESID 60 (Y): CA 62.789 62.789 61.517 1.272 RESID 60 (Y): CB 37.908 37.908 37.950 -0.042 RESID 60 (Y): H 8.579 8.579 8.350 0.229 RESID 61 (N): N 118.196 118.196 117.864 0.332 RESID 61 (N): HA 4.069 4.069 4.008 0.061 RESID 61 (N): C 177.400 177.400 177.627 -0.227 RESID 61 (N): CA 56.137 56.137 56.916 -0.779 RESID 61 (N): CB 37.892 37.892 38.089 -0.197 RESID 61 (N): H 8.423 8.423 8.586 -0.163 RESID 62 (N): N 119.601 119.601 116.725 2.876 RESID 62 (N): HA 4.386 4.386 4.430 -0.044 RESID 62 (N): CA 55.792 55.792 55.445 0.347 RESID 62 (N): CB 38.785 38.785 38.503 0.282 RESID 62 (N): H 7.842 7.842 7.605 0.237 RESID 63 (V): N 119.736 119.736 113.769 5.967 RESID 63 (V): HA 3.578 3.578 3.925 -0.347 RESID 63 (V): CA 65.435 65.435 64.204 1.231 RESID 63 (V): CB 31.940 31.940 32.009 -0.069 RESID 63 (V): H 8.236 8.236 7.492 0.745 RESID 64 (T): N 106.873 106.873 111.923 -5.050 RESID 64 (T): HA 3.741 3.741 4.678 -0.937 RESID 64 (T): C 176.700 176.700 174.749 1.951 RESID 64 (T): CA 63.553 63.553 61.838 1.715 RESID 64 (T): CB 69.964 69.964 68.611 1.353 RESID 64 (T): H 7.489 7.489 7.436 0.053 RESID 65 (K): N 117.048 117.048 126.990 -9.942 RESID 65 (K): HA 3.834 3.834 4.203 -0.369 RESID 65 (K): C 176.900 176.900 177.856 -0.956 RESID 65 (K): CA 57.080 57.080 58.230 -1.150 RESID 65 (K): CB 30.114 30.114 32.737 -2.623 RESID 65 (K): H 7.486 7.486 9.079 -1.593 RESID 66 (G): N 105.864 105.864 104.429 1.435 RESID 66 (G): C 175.300 175.300 173.054 2.246 RESID 66 (G): CA 45.113 45.113 44.886 0.227 RESID 66 (G): H 7.916 7.916 8.280 -0.364 RESID 67 (E): N 120.432 120.432 120.663 -0.231 RESID 67 (E): HA 4.199 4.199 4.419 -0.220 RESID 67 (E): C 175.900 175.900 174.930 0.970 RESID 67 (E): CA 56.148 56.148 55.002 1.146 RESID 67 (E): CB 30.096 30.096 31.293 -1.197 RESID 67 (E): H 7.497 7.497 7.847 -0.350 RESID 68 (N): N 119.053 119.053 123.523 -4.470 RESID 68 (N): HA 4.684 4.684 4.652 0.032 RESID 68 (N): C 174.600 174.600 174.931 -0.331 RESID 68 (N): CA 53.020 53.020 53.362 -0.342 RESID 68 (N): CB 37.355 37.355 38.941 -1.586 RESID 68 (N): H 8.575 8.575 8.511 0.064 RESID 69 (G): N 110.097 110.097 111.221 -1.124 RESID 69 (G): C 171.800 171.800 172.828 -1.028 RESID 69 (G): CA 43.903 43.903 44.671 -0.768 RESID 69 (G): H 7.195 7.195 8.310 -1.115 RESID 70 (V): N 121.816 121.816 116.411 5.405 RESID 70 (V): HA 3.542 3.542 4.423 -0.881 RESID 70 (V): C 175.200 175.200 174.727 0.473 RESID 70 (V): CA 62.807 62.807 61.277 1.530 RESID 70 (V): CB 32.625 32.625 30.804 1.821 RESID 70 (V): H 9.166 9.166 8.103 1.063 RESID 71 (S): N 124.469 124.469 121.198 3.271 RESID 71 (S): HA 4.719 4.719 4.598 0.121 RESID 71 (S): C 174.700 174.700 175.578 -0.878 RESID 71 (S): CA 56.645 56.645 55.172 1.473 RESID 71 (S): CB 65.072 65.072 64.805 0.267 RESID 71 (S): H 8.748 8.748 7.692 1.056 RESID 72 (F): N 123.011 123.011 120.299 2.712 RESID 72 (F): HA 3.637 3.637 4.269 -0.632 RESID 72 (F): C 176.800 176.800 177.973 -1.173 RESID 72 (F): CA 61.722 61.722 62.414 -0.692 RESID 72 (F): CB 38.009 38.009 38.673 -0.664 RESID 72 (F): H 9.167 9.167 8.856 0.311 RESID 73 (D): N 116.787 116.787 119.010 -2.223 RESID 73 (D): HA 3.941 3.941 4.512 -0.571 RESID 73 (D): C 178.900 178.900 178.219 0.681 RESID 73 (D): CA 57.564 57.564 56.862 0.702 RESID 73 (D): CB 40.400 40.400 41.151 -0.751 RESID 73 (D): H 8.256 8.256 8.277 -0.021 RESID 74 (N): N 119.445 119.445 118.532 0.913 RESID 74 (N): HA 4.452 4.452 4.434 0.018 RESID 74 (N): C 177.600 177.600 177.703 -0.103 RESID 74 (N): CA 55.282 55.282 56.140 -0.858 RESID 74 (N): CB 37.071 37.071 38.918 -1.847 RESID 74 (N): H 7.566 7.566 8.275 -0.709 RESID 75 (Y): N 125.730 125.730 122.120 3.610 RESID 75 (Y): HA 3.835 3.835 4.058 -0.223 RESID 75 (Y): C 176.200 176.200 177.130 -0.930 RESID 75 (Y): CA 62.040 62.040 61.756 0.284 RESID 75 (Y): CB 38.956 38.956 38.650 0.306 RESID 75 (Y): H 8.566 8.566 8.456 0.110 RESID 76 (V): N 119.563 119.563 119.953 -0.390 RESID 76 (V): HA 2.514 2.514 3.462 -0.948 RESID 76 (V): C 177.100 177.100 178.456 -1.356 RESID 76 (V): CA 66.698 66.698 66.089 0.609 RESID 76 (V): CB 31.477 31.477 31.206 0.271 RESID 76 (V): H 8.183 8.183 7.663 0.520 RESID 77 (Q): N 116.604 116.604 118.485 -1.881 RESID 77 (Q): HA 3.666 3.666 3.987 -0.321 RESID 77 (Q): C 177.700 177.700 178.407 -0.707 RESID 77 (Q): CA 58.942 58.942 58.552 0.390 RESID 77 (Q): CB 28.026 28.026 28.169 -0.143 RESID 77 (Q): H 7.252 7.252 8.535 -1.283 RESID 78 (Y): N 119.637 119.637 121.355 -1.718 RESID 78 (Y): HA 4.089 4.089 4.245 -0.156 RESID 78 (Y): C 177.300 177.300 177.606 -0.306 RESID 78 (Y): CA 61.104 61.104 61.148 -0.044 RESID 78 (Y): CB 38.676 38.676 38.609 0.067 RESID 78 (Y): H 7.546 7.546 7.750 -0.204 RESID 79 (M): N 117.108 117.108 120.052 -2.944 RESID 79 (M): HA 3.733 3.733 4.060 -0.327 RESID 79 (M): C 169.500 169.500 177.753 -8.253 RESID 79 (M): CA 55.881 55.881 57.192 -1.311 RESID 79 (M): CB 31.061 31.061 32.561 -1.500 RESID 79 (M): H 8.167 8.167 8.683 -0.516 RESID 80 (K): N 120.568 120.568 119.754 0.814 RESID 80 (K): HA 3.958 3.958 3.992 -0.034 RESID 80 (K): C 178.100 178.100 178.381 -0.281 RESID 80 (K): CA 58.844 58.844 59.394 -0.550 RESID 80 (K): CB 32.027 32.027 32.215 -0.188 RESID 80 (K): H 8.287 8.287 8.399 -0.112 RESID 81 (E): N 119.434 119.434 120.410 -0.976 RESID 81 (E): HA 3.987 3.987 3.972 0.015 RESID 81 (E): C 178.400 178.400 178.795 -0.395 RESID 81 (E): CA 58.205 58.205 59.638 -1.433 RESID 81 (E): CB 29.297 29.297 29.243 0.054 RESID 81 (E): H 7.466 7.466 7.713 -0.247 RESID 82 (K): N 119.075 119.075 115.698 3.377 RESID 82 (K): HA 3.944 3.944 4.258 -0.314 RESID 82 (K): CA 56.567 56.567 57.807 -1.240 RESID 82 (K): CB 31.055 31.055 32.094 -1.039 RESID 82 (K): H 7.665 7.665 7.417 0.248 RESID 83 (N): N 118.984 118.984 116.852 2.132 RESID 83 (N): HA 4.533 4.533 4.522 0.011 RESID 83 (N): C 177.400 177.400 177.656 -0.256 RESID 83 (N): CA 54.286 54.286 56.052 -1.766 RESID 83 (N): CB 39.094 39.094 38.631 0.463 RESID 83 (N): H 7.873 7.873 7.880 -0.007 RESID 84 (D): N 121.016 121.016 120.474 0.542 RESID 84 (D): HA 4.482 4.482 4.425 0.057 RESID 84 (D): CA 54.956 54.956 56.835 -1.879 RESID 84 (D): CB 40.994 40.994 40.408 0.586 RESID 84 (D): H 7.934 7.934 8.424 -0.490 RESID 85 (E): N 120.466 120.466 116.227 4.239 RESID 85 (E): HA 4.107 4.107 4.254 -0.147 RESID 85 (E): CA 56.722 56.722 56.408 0.314 RESID 85 (E): CB 30.231 30.231 29.247 0.985 RESID 85 (E): H 7.866 7.866 7.659 0.207 RESID 86 (N): N 120.117 120.117 120.016 0.101 RESID 86 (N): HA 4.752 4.752 4.654 0.098 RESID 86 (N): CA 51.239 51.239 52.098 -0.859 RESID 86 (N): CB 38.680 38.680 38.191 0.489 RESID 86 (N): H 8.025 8.025 7.409 0.616 RESID 87 (P): HA 4.358 4.358 4.441 -0.083 RESID 87 (P): CA 62.726 62.726 63.312 -0.586 RESID 87 (P): CB 31.865 31.865 31.866 -0.002 RESID 88 (S): N 117.728 117.728 120.143 -2.415 RESID 88 (S): CA 56.104 56.104 56.428 -0.324 RESID 88 (S): CB 63.529 63.529 63.185 0.344 RESID 88 (S): H 8.127 8.127 8.379 -0.252 RESID 89 (P): HA 4.118 4.118 4.420 -0.302 RESID 89 (P): C 178.100 178.100 176.681 1.419 RESID 89 (P): CA 65.267 65.267 62.741 2.526 RESID 89 (P): CB 31.768 31.768 30.179 1.589 RESID 90 (E): N 118.598 118.598 121.954 -3.356 RESID 90 (E): HA 4.013 4.013 4.015 -0.002 RESID 90 (E): C 178.500 178.500 178.106 0.394 RESID 90 (E): CA 59.204 59.204 59.085 0.119 RESID 90 (E): CB 29.188 29.188 29.220 -0.032 RESID 90 (E): H 8.457 8.457 8.598 -0.141 RESID 91 (Q): N 120.629 120.629 119.437 1.192 RESID 91 (Q): HA 4.060 4.060 4.082 -0.022 RESID 91 (Q): C 178.200 178.200 177.824 0.376 RESID 91 (Q): CA 57.928 57.928 57.900 0.028 RESID 91 (Q): CB 28.938 28.938 28.563 0.375 RESID 91 (Q): H 7.823 7.823 8.158 -0.335 RESID 92 (L): N 120.262 120.262 120.870 -0.608 RESID 92 (L): HA 3.701 3.701 3.939 -0.238 RESID 92 (L): C 177.700 177.700 178.076 -0.376 RESID 92 (L): CA 57.184 57.184 57.845 -0.661 RESID 92 (L): CB 41.137 41.137 41.701 -0.564 RESID 92 (L): H 7.962 7.962 7.866 0.096 RESID 93 (N): N 117.378 117.378 115.509 1.869 RESID 93 (N): HA 4.401 4.401 4.230 0.171 RESID 93 (N): C 177.600 177.600 177.294 0.306 RESID 93 (N): CA 56.630 56.630 55.359 1.271 RESID 93 (N): CB 38.732 38.732 37.843 0.889 RESID 93 (N): H 8.258 8.258 8.073 0.185 RESID 94 (E): N 120.196 120.196 122.476 -2.280 RESID 94 (E): HA 4.032 4.032 4.083 -0.051 RESID 94 (E): C 178.800 178.800 179.133 -0.333 RESID 94 (E): CA 59.097 59.097 59.322 -0.224 RESID 94 (E): CB 29.446 29.446 29.736 -0.290 RESID 94 (E): H 7.732 7.732 7.668 0.064 RESID 95 (I): N 120.690 120.690 121.479 -0.789 RESID 95 (I): HA 3.746 3.746 3.772 -0.026 RESID 95 (I): C 178.500 178.500 177.130 1.370 RESID 95 (I): CA 64.361 64.361 63.267 1.094 RESID 95 (I): CB 38.351 38.351 37.799 0.552 RESID 95 (I): H 7.655 7.655 7.417 0.238 RESID 96 (F): N 119.593 119.593 119.327 0.266 RESID 96 (F): HA 4.208 4.208 3.974 0.234 RESID 96 (F): C 177.500 177.500 176.673 0.827 RESID 96 (F): CA 58.841 58.841 61.365 -2.524 RESID 96 (F): CB 37.592 37.592 39.110 -1.518 RESID 96 (F): H 8.372 8.372 8.133 0.239 RESID 97 (S): N 113.979 113.979 111.806 2.173 RESID 97 (S): HA 4.131 4.131 4.110 0.021 RESID 97 (S): C 175.900 175.900 175.635 0.265 RESID 97 (S): CA 61.348 61.348 60.625 0.723 RESID 97 (S): CB 63.133 63.133 62.971 0.162 RESID 97 (S): H 8.066 8.066 8.037 0.029 RESID 98 (T): N 114.590 114.590 118.590 -4.000 RESID 98 (T): HA 4.218 4.218 4.260 -0.042 RESID 98 (T): C 176.000 176.000 175.595 0.405 RESID 98 (T): CA 64.178 64.178 65.455 -1.277 RESID 98 (T): CB 69.359 69.359 69.151 0.208 RESID 98 (T): H 7.558 7.558 7.560 -0.002 RESID 99 (I): N 119.971 119.971 120.941 -0.970 RESID 99 (I): HA 4.022 4.022 3.774 0.248 RESID 99 (I): C 176.200 176.200 177.100 -0.900 RESID 99 (I): CA 62.832 62.832 64.201 -1.369 RESID 99 (I): CB 38.723 38.723 38.184 0.539 RESID 99 (I): H 7.710 7.710 7.805 -0.095 RESID 100 (A): N 124.270 124.270 121.756 2.514 RESID 100 (A): HA 4.118 4.118 4.033 0.085 RESID 100 (A): CA 52.661 52.661 51.779 0.882 RESID 100 (A): CB 18.923 18.923 18.037 0.886 RESID 100 (A): H 8.022 8.022 7.735 0.287 RESID 101 (A): N 121.274 121.274 120.672 0.602 RESID 101 (A): HA 4.109 4.109 3.947 0.162 RESID 101 (A): CA 53.408 53.408 53.177 0.231 RESID 101 (A): CB 18.232 18.232 17.475 0.757 RESID 101 (A): H 7.453 7.453 7.714 -0.261 RESID 102 (G): N 108.895 108.895 112.338 -3.443 RESID 102 (G): C 174.400 174.400 174.553 -0.153 RESID 102 (G): CA 45.494 45.494 45.103 0.391 RESID 102 (G): H 8.505 8.505 8.324 0.181 RESID 103 (K): N 120.273 120.273 120.323 -0.050 RESID 103 (K): HA 4.492 4.492 4.787 -0.295 RESID 103 (K): C 176.400 176.400 175.649 0.751 RESID 103 (K): CA 55.928 55.928 54.488 1.440 RESID 103 (K): CB 33.927 33.927 34.391 -0.464 RESID 103 (K): H 7.840 7.840 8.008 -0.168 RESID 104 (D): N 120.706 120.706 119.442 1.264 RESID 104 (D): HA 4.499 4.499 4.646 -0.147 RESID 104 (D): C 175.300 175.300 176.539 -1.239 RESID 104 (D): CA 54.989 54.989 56.002 -1.013 RESID 104 (D): CB 41.292 41.292 41.615 -0.323 RESID 104 (D): H 8.533 8.533 8.731 -0.198 RESID 105 (S): N 111.957 111.957 115.296 -3.339 RESID 105 (S): HA 4.798 4.798 5.181 -0.383 RESID 105 (S): C 174.400 174.400 173.515 0.885 RESID 105 (S): CA 57.085 57.085 57.596 -0.511 RESID 105 (S): CB 64.825 64.825 65.504 -0.679 RESID 105 (S): H 7.593 7.593 7.827 -0.234 RESID 106 (I): N 117.998 117.998 125.533 -7.535 RESID 106 (I): HA 4.881 4.881 4.475 0.406 RESID 106 (I): CA 58.828 58.828 59.488 -0.660 RESID 106 (I): CB 41.368 41.368 40.727 0.641 RESID 106 (I): H 8.603 8.603 8.974 -0.371 RESID 107 (T): HA 4.861 4.861 4.345 0.516 RESID 107 (T): CA 59.889 59.889 59.985 -0.096 RESID 107 (T): CB 72.297 72.297 70.756 1.541 RESID 108 (E): N 122.308 122.308 122.161 0.147 RESID 108 (E): HA 3.977 3.977 4.152 -0.175 RESID 108 (E): CA 60.890 60.890 60.570 0.320 RESID 108 (E): CB 29.526 29.526 29.558 -0.033 RESID 108 (E): H 9.466 9.466 9.163 0.303 RESID 109 (T): N 115.054 115.054 111.283 3.771 RESID 109 (T): HA 3.996 3.996 4.266 -0.270 RESID 109 (T): CA 66.447 66.447 65.485 0.962 RESID 109 (T): CB 68.440 68.440 68.145 0.295 RESID 109 (T): H 8.056 8.056 8.444 -0.388 RESID 110 (D): N 122.782 122.782 121.212 1.570 RESID 110 (D): HA 4.239 4.239 4.606 -0.367 RESID 110 (D): CA 57.660 57.660 56.277 1.383 RESID 110 (D): CB 41.009 41.009 41.324 -0.315 RESID 110 (D): H 7.724 7.724 7.725 -0.001 RESID 111 (M): N 118.815 118.815 118.355 0.460 RESID 111 (M): HA 3.697 3.697 4.301 -0.604 RESID 111 (M): CA 60.349 60.349 58.888 1.462 RESID 111 (M): CB 34.330 34.330 33.612 0.718 RESID 111 (M): H 7.838 7.838 7.837 0.001 RESID 112 (Q): N 119.936 119.936 120.178 -0.242 RESID 112 (Q): HA 4.003 4.003 3.916 0.087 RESID 112 (Q): CA 58.941 58.941 59.449 -0.508 RESID 112 (Q): CB 28.308 28.308 28.518 -0.210 RESID 112 (Q): H 8.306 8.306 8.672 -0.366 RESID 113 (K): N 122.060 122.060 119.619 2.441 RESID 113 (K): HA 3.978 3.978 4.045 -0.067 RESID 113 (K): CA 58.991 58.991 58.413 0.578 RESID 113 (K): CB 32.169 32.169 32.165 0.004 RESID 113 (K): H 8.372 8.372 7.756 0.616 RESID 114 (A): N 119.673 119.673 119.054 0.619 RESID 114 (A): HA 4.253 4.253 4.351 -0.098 RESID 114 (A): C 177.400 177.400 177.435 -0.035 RESID 114 (A): CA 52.116 52.116 51.481 0.635 RESID 114 (A): CB 19.202 19.202 18.590 0.612 RESID 114 (A): H 7.403 7.403 7.705 -0.302 RESID 115 (G): N 131.200 131.200 107.638 23.562 RESID 115 (G): C 175.300 175.300 174.464 0.836 RESID 115 (G): CA 45.484 45.484 45.659 -0.175 RESID 115 (G): H 7.735 7.735 7.727 0.008 RESID 116 (M): N 118.811 118.811 119.398 -0.587 RESID 116 (M): HA 4.225 4.225 4.458 -0.233 RESID 116 (M): C 175.600 175.600 176.800 -1.200 RESID 116 (M): CA 56.950 56.950 55.367 1.583 RESID 116 (M): CB 33.851 33.851 33.616 0.235 RESID 116 (M): H 7.489 7.489 7.485 0.004 RESID 117 (S): N 118.393 118.393 118.765 -0.372 RESID 117 (S): HA 4.374 4.374 4.484 -0.110 RESID 117 (S): C 174.800 174.800 175.175 -0.375 RESID 117 (S): CA 56.930 56.930 57.992 -1.062 RESID 117 (S): CB 65.623 65.623 64.408 1.215 RESID 117 (S): H 8.537 8.537 8.468 0.069 RESID 118 (A): N 124.185 124.185 126.771 -2.586 RESID 118 (A): HA 3.946 3.946 4.064 -0.118 RESID 118 (A): C 170.200 170.200 179.030 -8.830 RESID 118 (A): CA 55.627 55.627 55.284 0.343 RESID 118 (A): CB 17.964 17.964 18.188 -0.224 RESID 118 (A): H 8.824 8.824 8.844 -0.020 RESID 119 (E): N 117.484 117.484 117.078 0.406 RESID 119 (E): HA 3.954 3.954 4.120 -0.166 RESID 119 (E): C 169.700 169.700 178.854 -9.154 RESID 119 (E): CA 60.016 60.016 59.036 0.980 RESID 119 (E): CB 28.990 28.990 28.208 0.782 RESID 119 (E): H 8.747 8.747 9.035 -0.288 RESID 120 (Q): N 121.575 121.575 119.802 1.773 RESID 120 (Q): HA 3.932 3.932 4.165 -0.233 RESID 120 (Q): C 177.900 177.900 178.438 -0.538 RESID 120 (Q): CA 59.022 59.022 58.267 0.755 RESID 120 (Q): CB 28.870 28.870 29.009 -0.139 RESID 120 (Q): H 7.716 7.716 7.640 0.076 RESID 121 (I): N 120.829 120.829 121.408 -0.579 RESID 121 (I): HA 3.511 3.511 3.748 -0.237 RESID 121 (I): CA 65.948 65.948 65.423 0.525 RESID 121 (I): CB 38.026 38.026 37.930 0.096 RESID 121 (I): H 8.282 8.282 8.231 0.051 RESID 122 (E): N 119.183 119.183 117.107 2.076 RESID 122 (E): HA 3.760 3.760 4.004 -0.244 RESID 122 (E): C 178.900 178.900 178.801 0.099 RESID 122 (E): CA 59.188 59.188 57.979 1.209 RESID 122 (E): CB 28.963 28.963 28.814 0.149 RESID 122 (E): H 8.192 8.192 8.681 -0.489 RESID 123 (Y): N 120.766 120.766 121.656 -0.890 RESID 123 (Y): HA 4.010 4.010 4.149 -0.139 RESID 123 (Y): C 177.700 177.700 177.288 0.412 RESID 123 (Y): CA 61.797 61.797 61.380 0.417 RESID 123 (Y): CB 37.919 37.919 38.472 -0.553 RESID 123 (Y): H 7.637 7.637 7.610 0.027 RESID 124 (V): N 122.269 122.269 118.727 3.542 RESID 124 (V): HA 3.139 3.139 3.163 -0.024 RESID 124 (V): C 170.900 170.900 177.800 -6.900 RESID 124 (V): CA 67.172 67.172 66.625 0.547 RESID 124 (V): CB 31.308 31.308 31.325 -0.017 RESID 124 (V): H 7.976 7.976 8.256 -0.280 RESID 125 (K): N 117.140 117.140 116.945 0.195 RESID 125 (K): HA 3.189 3.189 3.483 -0.294 RESID 125 (K): CA 58.878 58.878 58.653 0.225 RESID 125 (K): CB 32.179 32.179 32.157 0.022 RESID 125 (K): H 7.967 7.967 7.702 0.265 RESID 126 (A): N 118.076 118.076 118.009 0.067 RESID 126 (A): HA 4.174 4.174 4.230 -0.056 RESID 126 (A): C 178.500 178.500 177.583 0.917 RESID 126 (A): CA 52.910 52.910 53.090 -0.180 RESID 126 (A): CB 19.425 19.425 19.365 0.060 RESID 126 (A): H 7.386 7.386 7.355 0.031 RESID 127 (N): N 114.608 114.608 115.980 -1.372 RESID 127 (N): HA 4.647 4.647 4.581 0.066 RESID 127 (N): C 173.900 173.900 175.025 -1.125 RESID 127 (N): CA 54.749 54.749 53.077 1.672 RESID 127 (N): CB 41.696 41.696 40.247 1.449 RESID 127 (N): H 7.276 7.276 7.683 -0.407 RESID 128 (L): N 122.909 122.909 122.086 0.823 RESID 128 (L): HA 4.529 4.529 4.729 -0.200 RESID 128 (L): CA 53.867 53.867 52.368 1.498 RESID 128 (L): CB 41.539 41.539 42.015 -0.476 RESID 128 (L): H 7.985 7.985 7.739 0.246 RESID 129 (P): HA 4.448 4.448 4.490 -0.042 RESID 129 (P): C 177.500 177.500 175.922 1.578 RESID 129 (P): CA 62.193 62.193 62.954 -0.761 RESID 129 (P): CB 32.142 32.142 32.367 -0.225 RESID 130 (Q): N 122.257 122.257 122.512 -0.255 RESID 130 (Q): HA 4.110 4.110 4.700 -0.590 RESID 130 (Q): CA 56.201 56.201 55.329 0.872 RESID 130 (Q): CB 30.013 30.013 29.702 0.311 RESID 130 (Q): H 8.493 8.493 8.561 -0.068 RESID 131 (K): N 125.905 125.905 127.381 -1.476 RESID 131 (K): HA 4.181 4.181 4.367 -0.186 RESID 131 (K): C 176.400 176.400 177.092 -0.692 RESID 131 (K): CA 56.137 56.137 55.725 0.412 RESID 131 (K): CB 35.078 35.078 31.407 3.671 RESID 131 (K): H 8.180 8.180 8.158 0.022 RESID 132 (G): N 123.073 123.073 115.727 7.346 RESID 132 (G): H 8.071 8.071 8.358 -0.287 RESID 133 (D): CA 54.013 54.013 53.761 0.252 RESID 133 (D): CB 40.622 40.622 42.566 -1.944 RESID 134 (G): N 108.689 108.689 109.081 -0.392 RESID 134 (G): CA 45.194 45.194 44.562 0.632 RESID 134 (G): H 7.729 7.729 7.646 0.083 RESID 135 (Y): HA 4.723 4.723 5.438 -0.715 RESID 135 (Y): C 175.300 175.300 176.337 -1.037 RESID 135 (Y): CA 58.138 58.138 55.104 3.034 RESID 135 (Y): CB 40.943 40.943 38.847 2.096 RESID 136 (D): N 122.768 122.768 125.716 -2.948 RESID 136 (D): HA 4.547 4.547 4.955 -0.407 RESID 136 (D): C 175.100 175.100 177.503 -2.403 RESID 136 (D): CA 52.882 52.882 55.006 -2.124 RESID 136 (D): CB 41.308 41.308 40.020 1.288 RESID 136 (D): H 8.737 8.737 8.744 -0.007 RESID 137 (Y): N 124.052 124.052 122.118 1.934 RESID 137 (Y): HA 4.218 4.218 4.665 -0.447 RESID 137 (Y): C 176.000 176.000 175.551 0.449 RESID 137 (Y): CA 58.786 58.786 59.033 -0.247 RESID 137 (Y): CB 38.481 38.481 37.665 0.816 RESID 137 (Y): H 7.526 7.526 8.015 -0.489 RESID 138 (A): N 124.484 124.484 122.197 2.287 RESID 138 (A): HA 3.867 3.867 4.021 -0.154 RESID 138 (A): CA 54.520 54.520 53.455 1.065 RESID 138 (A): CB 18.142 18.142 17.506 0.636 RESID 138 (A): H 7.839 7.839 8.195 -0.356 RESID 139 (A): N 119.418 119.418 121.375 -1.957 RESID 139 (A): HA 4.070 4.070 4.269 -0.199 RESID 139 (A): CA 53.304 53.304 54.774 -1.470 RESID 139 (A): CB 18.856 18.856 18.449 0.407 RESID 139 (A): H 7.632 7.632 8.003 -0.371 RESID 140 (W): N 119.411 119.411 119.499 -0.088 RESID 140 (W): HA 4.443 4.443 4.432 0.011 RESID 140 (W): C 169.900 169.900 177.291 -7.391 RESID 140 (W): CA 58.403 58.403 61.080 -2.677 RESID 140 (W): CB 30.053 30.053 29.624 0.429 RESID 140 (W): H 7.618 7.618 7.632 -0.014 RESID 141 (V): N 119.003 119.003 113.134 5.869 RESID 141 (V): HA 3.788 3.788 3.850 -0.062 RESID 141 (V): C 177.600 177.600 177.081 0.519 RESID 141 (V): CA 62.843 62.843 63.501 -0.658 RESID 141 (V): CB 32.438 32.438 31.844 0.594 RESID 141 (V): H 7.715 7.715 7.311 0.404 RESID 142 (K): N 123.396 123.396 118.201 5.195 RESID 142 (K): HA 4.183 4.183 4.502 -0.319 RESID 142 (K): CA 56.610 56.610 55.948 0.662 RESID 142 (K): CB 32.952 32.952 33.745 -0.792 RESID 142 (K): H 7.655 7.655 8.562 -0.907 RESID 143 (T): N 114.838 114.838 112.327 2.511 RESID 143 (T): HA 4.262 4.262 4.048 0.214 RESID 143 (T): CA 61.601 61.601 65.709 -4.108 RESID 143 (T): CB 69.843 69.843 67.916 1.927 RESID 143 (T): H 7.904 7.904 8.265 -0.361 N HA C CA CB H RESID 3 (S): 1.005 ----- 1.414 -3.531 0.529 -0.861 RESID 4 (S): -2.296 -0.104 -0.099 -0.544 0.379 0.003 RESID 5 (G): -2.168 ----- 2.971 0.184 ----- -0.388 RESID 6 (V): -0.309 -0.120 ----- 1.248 -0.435 0.380 RESID 7 (T): -0.230 -0.122 ----- 0.179 0.781 0.062 RESID 8 (A): -4.991 -0.164 ----- 0.695 -0.666 0.013 RESID 9 (E): 0.182 -0.158 -9.139 1.082 -0.565 0.632 RESID 10 (Q): 1.532 -0.705 -0.856 -0.415 0.007 -0.044 RESID 11 (M): 2.616 -0.141 1.694 -0.663 -1.647 0.397 RESID 12 (Q): 1.104 0.019 0.970 0.892 -1.777 -0.078 RESID 13 (E): 0.217 0.086 -9.204 -0.256 -0.652 -0.584 RESID 14 (F): 0.080 0.681 1.528 -2.188 -0.893 -0.160 RESID 15 (K): 2.445 1.395 -0.321 0.773 0.815 1.405 RESID 16 (Q): 0.778 0.121 -8.737 1.911 0.377 0.448 RESID 17 (S): -1.915 0.037 -1.842 -0.909 -0.243 0.164 RESID 18 (F): 4.339 -1.156 -0.327 3.498 2.214 0.224 RESID 19 (D): -5.970 -0.143 0.119 -0.964 -0.461 1.239 RESID 20 (A): -0.402 -0.098 -9.115 -0.069 -0.553 -0.330 RESID 21 (F): 0.239 -0.480 0.350 1.944 -0.217 -0.439 RESID 22 (D): 1.949 -0.538 1.127 -0.748 -5.774 -0.217 RESID 23 (G): 1.631 ----- 0.432 2.173 ----- -1.093 RESID 24 (N): -5.993 -0.210 -0.382 -2.121 -3.298 -0.975 RESID 25 (H): -2.805 -0.461 -0.086 -1.418 -2.278 -1.856 RESID 26 (D): 0.194 0.064 ----- -2.105 -1.057 0.211 RESID 27 (G): 7.940 ----- -0.366 1.025 ----- 2.094 RESID 28 (I): 2.181 0.475 2.826 -0.043 1.747 0.917 RESID 29 (L): 6.064 0.711 1.058 -0.490 -4.895 0.284 RESID 30 (D): 2.549 0.035 -1.907 -1.018 -2.496 0.331 RESID 31 (K): -6.496 -0.136 -8.145 1.511 0.618 -0.399 RESID 32 (L): 3.249 0.152 -1.812 -0.010 0.347 -0.573 RESID 33 (E): 5.716 -0.172 ----- 1.743 2.127 0.985 RESID 34 (F): -4.566 0.019 0.026 -0.412 -2.195 0.869 RESID 35 (R): 2.318 0.066 1.166 -0.580 0.350 -0.961 RESID 36 (S): -0.238 -0.087 ----- 0.111 -0.140 0.388 RESID 37 (C): 1.342 -1.163 ----- -2.794 -1.444 -0.790 RESID 38 (L): -0.895 -0.120 -8.606 0.225 -0.145 0.044 RESID 39 (S): -1.192 -0.455 1.134 -0.096 -0.456 0.540 RESID 40 (S): 3.050 -0.085 0.302 1.499 -0.035 -0.149 RESID 41 (M): -1.666 0.014 -0.039 -0.107 0.638 -0.286 RESID 42 (G): 1.235 ----- 0.699 0.699 ----- 0.021 RESID 43 (L): -2.003 -0.327 -1.219 -0.492 0.005 -0.280 RESID 44 (I): -2.987 -0.111 -0.063 -0.970 2.314 -0.571 RESID 45 (D): -4.270 -0.364 -0.971 2.460 -3.078 -0.299 RESID 46 (I): 0.405 -0.275 -0.596 0.360 2.546 -0.453 RESID 47 (D): 2.236 0.185 -0.454 -2.035 0.125 0.262 RESID 48 (F): 2.836 -0.009 0.351 0.215 -0.216 0.564 RESID 49 (T): -0.263 -0.004 0.805 -0.643 1.511 -0.203 RESID 50 (G): -2.747 ----- ----- 0.608 ----- -0.079 RESID 51 (G): 1.033 ----- ----- -0.379 ----- -0.484 RESID 52 (E): 1.864 -0.031 -0.253 -1.363 0.427 -0.113 RESID 53 (D): 9.018 0.082 -0.568 -0.835 0.931 0.510 RESID 54 (A): 1.133 0.012 -8.825 -0.784 0.045 -1.004 RESID 55 (Q): 1.745 0.014 0.193 0.662 -0.160 -0.198 RESID 56 (Y): -0.916 0.081 -0.527 -0.349 -0.797 0.356 RESID 57 (D): -0.743 -0.486 0.007 0.223 -0.778 -0.222 RESID 58 (A): -0.538 -0.055 -8.876 0.343 -0.451 -0.706 RESID 59 (I): 2.836 -0.201 0.648 1.359 0.498 0.202 RESID 60 (Y): -0.487 -0.051 1.071 1.272 -0.042 0.229 RESID 61 (N): 0.332 0.061 -0.227 -0.779 -0.197 -0.163 RESID 62 (N): 2.876 -0.044 ----- 0.347 0.282 0.237 RESID 63 (V): 5.967 -0.347 ----- 1.231 -0.069 0.745 RESID 64 (T): -5.050 -0.937 1.951 1.715 1.353 0.053 RESID 65 (K): -9.942 -0.369 -0.956 -1.150 -2.623 -1.593 RESID 66 (G): 1.435 ----- 2.246 0.227 ----- -0.364 RESID 67 (E): -0.231 -0.220 0.970 1.146 -1.197 -0.350 RESID 68 (N): -4.470 0.032 -0.331 -0.342 -1.586 0.064 RESID 69 (G): -1.124 ----- -1.028 -0.768 ----- -1.115 RESID 70 (V): 5.405 -0.881 0.473 1.530 1.821 1.063 RESID 71 (S): 3.271 0.121 -0.878 1.473 0.267 1.056 RESID 72 (F): 2.712 -0.632 -1.173 -0.692 -0.664 0.311 RESID 73 (D): -2.223 -0.571 0.681 0.702 -0.751 -0.021 RESID 74 (N): 0.913 0.018 -0.103 -0.858 -1.847 -0.709 RESID 75 (Y): 3.610 -0.223 -0.930 0.284 0.306 0.110 RESID 76 (V): -0.390 -0.948 -1.356 0.609 0.271 0.520 RESID 77 (Q): -1.881 -0.321 -0.707 0.390 -0.143 -1.283 RESID 78 (Y): -1.718 -0.156 -0.306 -0.044 0.067 -0.204 RESID 79 (M): -2.944 -0.327 -8.253 -1.311 -1.500 -0.516 RESID 80 (K): 0.814 -0.034 -0.281 -0.550 -0.188 -0.112 RESID 81 (E): -0.976 0.015 -0.395 -1.433 0.054 -0.247 RESID 82 (K): 3.377 -0.314 ----- -1.240 -1.039 0.248 RESID 83 (N): 2.132 0.011 -0.256 -1.766 0.463 -0.007 RESID 84 (D): 0.542 0.057 ----- -1.879 0.586 -0.490 RESID 85 (E): 4.239 -0.147 ----- 0.314 0.985 0.207 RESID 86 (N): 0.101 0.098 ----- -0.859 0.489 0.616 RESID 87 (P): ----- -0.083 ----- -0.586 -0.002 ----- RESID 88 (S): -2.415 ----- ----- -0.324 0.344 -0.252 RESID 89 (P): ----- -0.302 1.419 2.526 1.589 ----- RESID 90 (E): -3.356 -0.002 0.394 0.119 -0.032 -0.141 RESID 91 (Q): 1.192 -0.022 0.376 0.028 0.375 -0.335 RESID 92 (L): -0.608 -0.238 -0.376 -0.661 -0.564 0.096 RESID 93 (N): 1.869 0.171 0.306 1.271 0.889 0.185 RESID 94 (E): -2.280 -0.051 -0.333 -0.224 -0.290 0.064 RESID 95 (I): -0.789 -0.026 1.370 1.094 0.552 0.238 RESID 96 (F): 0.266 0.234 0.827 -2.524 -1.518 0.239 RESID 97 (S): 2.173 0.021 0.265 0.723 0.162 0.029 RESID 98 (T): -4.000 -0.042 0.405 -1.277 0.208 -0.002 RESID 99 (I): -0.970 0.248 -0.900 -1.369 0.539 -0.095 RESID 100 (A): 2.514 0.085 ----- 0.882 0.886 0.287 RESID 101 (A): 0.602 0.162 ----- 0.231 0.757 -0.261 RESID 102 (G): -3.443 ----- -0.153 0.391 ----- 0.181 RESID 103 (K): -0.050 -0.295 0.751 1.440 -0.464 -0.168 RESID 104 (D): 1.264 -0.147 -1.239 -1.013 -0.323 -0.198 RESID 105 (S): -3.339 -0.383 0.885 -0.511 -0.679 -0.234 RESID 106 (I): -7.535 0.406 ----- -0.660 0.641 -0.371 RESID 107 (T): ----- 0.516 ----- -0.096 1.541 ----- RESID 108 (E): 0.147 -0.175 ----- 0.320 -0.033 0.303 RESID 109 (T): 3.771 -0.270 ----- 0.962 0.295 -0.388 RESID 110 (D): 1.570 -0.367 ----- 1.383 -0.315 -0.001 RESID 111 (M): 0.460 -0.604 ----- 1.462 0.718 0.001 RESID 112 (Q): -0.242 0.087 ----- -0.508 -0.210 -0.366 RESID 113 (K): 2.441 -0.067 ----- 0.578 0.004 0.616 RESID 114 (A): 0.619 -0.098 -0.035 0.635 0.612 -0.302 RESID 115 (G): 23.562 ----- 0.836 -0.175 ----- 0.008 RESID 116 (M): -0.587 -0.233 -1.200 1.583 0.235 0.004 RESID 117 (S): -0.372 -0.110 -0.375 -1.062 1.215 0.069 RESID 118 (A): -2.586 -0.118 -8.830 0.343 -0.224 -0.020 RESID 119 (E): 0.406 -0.166 -9.154 0.980 0.782 -0.288 RESID 120 (Q): 1.773 -0.233 -0.538 0.755 -0.139 0.076 RESID 121 (I): -0.579 -0.237 ----- 0.525 0.096 0.051 RESID 122 (E): 2.076 -0.244 0.099 1.209 0.149 -0.489 RESID 123 (Y): -0.890 -0.139 0.412 0.417 -0.553 0.027 RESID 124 (V): 3.542 -0.024 -6.900 0.547 -0.017 -0.280 RESID 125 (K): 0.195 -0.294 ----- 0.225 0.022 0.265 RESID 126 (A): 0.067 -0.056 0.917 -0.180 0.060 0.031 RESID 127 (N): -1.372 0.066 -1.125 1.672 1.449 -0.407 RESID 128 (L): 0.823 -0.200 ----- 1.498 -0.476 0.246 RESID 129 (P): ----- -0.042 1.578 -0.761 -0.225 ----- RESID 130 (Q): -0.255 -0.590 ----- 0.872 0.311 -0.068 RESID 131 (K): -1.476 -0.186 -0.692 0.412 3.671 0.022 RESID 132 (G): 7.346 ----- ----- ----- ----- -0.287 RESID 133 (D): ----- ----- ----- 0.252 -1.944 ----- RESID 134 (G): -0.392 ----- ----- 0.632 ----- 0.083 RESID 135 (Y): ----- -0.715 -1.037 3.034 2.096 ----- RESID 136 (D): -2.948 -0.407 -2.403 -2.124 1.288 -0.007 RESID 137 (Y): 1.934 -0.447 0.449 -0.247 0.816 -0.489 RESID 138 (A): 2.287 -0.154 ----- 1.065 0.636 -0.356 RESID 139 (A): -1.957 -0.199 ----- -1.470 0.407 -0.371 RESID 140 (W): -0.088 0.011 -7.391 -2.677 0.429 -0.014 RESID 141 (V): 5.869 -0.062 0.519 -0.658 0.594 0.404 RESID 142 (K): 5.195 -0.319 ----- 0.662 -0.792 -0.907 RESID 143 (T): 2.511 0.214 ----- -4.108 1.927 -0.361 DATA CS_STAT_INFO N RMS: 3.607 ppm Count: 135 Average Difference: -0.450 +/- 3.592 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 145 Average Difference: 0.112 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 3.194 ppm Count: 104 Average Difference: 0.967 +/- 3.059 ppm DATA CS_STAT_INFO CA RMS: 1.269 ppm Count: 141 Average Difference: 0.000 +/- 1.274 ppm DATA CS_STAT_INFO CB RMS: 1.281 ppm Count: 129 Average Difference: 0.046 +/- 1.285 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 135 Average Difference: 0.051 +/- 0.541 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 173.884 5.016 RESID 2 (S): CA 57.200 57.200 59.879 -2.679 RESID 3 (S): N 121.400 121.400 118.623 2.777 RESID 3 (S): C 174.700 174.700 174.046 0.654 RESID 3 (S): CA 54.500 54.500 58.185 -3.685 RESID 3 (S): CB 63.800 63.800 64.111 -0.311 RESID 3 (S): H 7.600 7.600 8.188 -0.588 RESID 4 (S): N 118.232 118.232 117.517 0.715 RESID 4 (S): HA 4.352 4.352 4.444 -0.092 RESID 4 (S): C 175.000 175.000 175.466 -0.466 RESID 4 (S): CA 58.739 58.739 58.933 -0.194 RESID 4 (S): CB 63.735 63.735 63.523 0.212 RESID 4 (S): H 8.245 8.245 8.423 -0.178 RESID 5 (G): N 111.015 111.015 112.327 -1.312 RESID 5 (G): C 175.900 175.900 173.426 2.474 RESID 5 (G): CA 45.178 45.178 44.775 0.403 RESID 5 (G): H 8.282 8.282 8.555 -0.273 RESID 6 (V): N 119.582 119.582 120.990 -1.408 RESID 6 (V): HA 4.336 4.336 4.296 0.040 RESID 6 (V): CA 61.360 61.360 61.695 -0.335 RESID 6 (V): CB 33.324 33.324 32.062 1.262 RESID 6 (V): H 7.829 7.829 7.686 0.143 RESID 7 (T): N 118.152 118.152 118.025 0.127 RESID 7 (T): HA 4.319 4.319 4.548 -0.229 RESID 7 (T): CA 61.162 61.162 59.152 2.010 RESID 7 (T): CB 71.098 71.098 70.638 0.460 RESID 7 (T): H 8.366 8.366 8.036 0.330 RESID 8 (A): N 124.443 124.443 124.770 -0.327 RESID 8 (A): HA 4.013 4.013 4.217 -0.204 RESID 8 (A): CA 55.321 55.321 55.045 0.276 RESID 8 (A): CB 17.954 17.954 18.841 -0.887 RESID 8 (A): H 8.796 8.796 8.814 -0.018 RESID 9 (E): N 118.606 118.606 118.016 0.590 RESID 9 (E): HA 3.922 3.922 3.948 -0.026 RESID 9 (E): C 169.300 169.300 178.891 -9.591 RESID 9 (E): CA 60.093 60.093 59.663 0.429 RESID 9 (E): CB 28.933 28.933 29.016 -0.083 RESID 9 (E): H 8.646 8.646 8.386 0.260 RESID 10 (Q): N 121.225 121.225 118.851 2.374 RESID 10 (Q): HA 3.693 3.693 4.413 -0.720 RESID 10 (Q): C 177.800 177.800 178.686 -0.886 RESID 10 (Q): CA 58.328 58.328 58.802 -0.474 RESID 10 (Q): CB 28.672 28.672 28.525 0.147 RESID 10 (Q): H 7.685 7.685 8.432 -0.747 RESID 11 (M): N 118.608 118.608 117.151 1.457 RESID 11 (M): HA 4.312 4.312 4.702 -0.390 RESID 11 (M): C 178.800 178.800 178.034 0.766 RESID 11 (M): CA 57.764 57.764 57.702 0.062 RESID 11 (M): CB 30.911 30.911 31.629 -0.718 RESID 11 (M): H 8.346 8.346 8.058 0.288 RESID 12 (Q): N 118.886 118.886 119.345 -0.459 RESID 12 (Q): HA 4.054 4.054 4.262 -0.208 RESID 12 (Q): C 178.500 178.500 177.689 0.811 RESID 12 (Q): CA 58.776 58.776 58.095 0.681 RESID 12 (Q): CB 28.168 28.168 29.284 -1.116 RESID 12 (Q): H 7.737 7.737 7.892 -0.155 RESID 13 (E): N 121.503 121.503 121.453 0.050 RESID 13 (E): HA 4.057 4.057 4.034 0.023 RESID 13 (E): C 170.100 170.100 178.882 -8.782 RESID 13 (E): CA 59.477 59.477 59.228 0.249 RESID 13 (E): CB 29.118 29.118 29.863 -0.745 RESID 13 (E): H 7.614 7.614 8.108 -0.494 RESID 14 (F): N 119.656 119.656 120.138 -0.482 RESID 14 (F): HA 5.120 5.120 4.444 0.676 RESID 14 (F): C 178.400 178.400 176.857 1.543 RESID 14 (F): CA 57.878 57.878 60.051 -2.173 RESID 14 (F): CB 37.830 37.830 39.210 -1.380 RESID 14 (F): H 8.661 8.661 8.757 -0.096 RESID 15 (K): N 121.752 121.752 119.325 2.427 RESID 15 (K): HA 4.030 4.030 2.059 1.971 RESID 15 (K): C 177.600 177.600 177.864 -0.264 RESID 15 (K): CA 59.095 59.095 58.043 1.052 RESID 15 (K): CB 32.008 32.008 31.095 0.913 RESID 15 (K): H 8.620 8.620 7.452 1.168 RESID 16 (Q): N 117.648 117.648 118.146 -0.498 RESID 16 (Q): HA 4.132 4.132 3.906 0.226 RESID 16 (Q): C 169.500 169.500 178.485 -8.985 RESID 16 (Q): CA 59.172 59.172 58.645 0.527 RESID 16 (Q): CB 28.548 28.548 28.634 -0.086 RESID 16 (Q): H 7.994 7.994 7.641 0.353 RESID 17 (S): N 115.990 115.990 116.845 -0.855 RESID 17 (S): HA 4.353 4.353 4.280 0.073 RESID 17 (S): C 175.100 175.100 176.813 -1.713 RESID 17 (S): CA 61.404 61.404 62.244 -0.840 RESID 17 (S): CB 62.851 62.851 63.219 -0.368 RESID 17 (S): H 8.238 8.238 8.085 0.153 RESID 18 (F): N 124.236 124.236 119.132 5.104 RESID 18 (F): HA 3.626 3.626 4.771 -1.145 RESID 18 (F): C 177.400 177.400 177.892 -0.492 RESID 18 (F): CA 62.408 62.408 58.400 4.008 RESID 18 (F): CB 40.164 40.164 37.514 2.650 RESID 18 (F): H 8.605 8.605 7.904 0.701 RESID 19 (D): N 116.393 116.393 122.937 -6.544 RESID 19 (D): HA 4.297 4.297 4.424 -0.127 RESID 19 (D): C 178.900 178.900 178.985 -0.085 RESID 19 (D): CA 57.151 57.151 58.157 -1.006 RESID 19 (D): CB 40.100 40.100 40.688 -0.588 RESID 19 (D): H 8.539 8.539 7.718 0.821 RESID 20 (A): N 121.291 121.291 121.782 -0.491 RESID 20 (A): HA 3.865 3.865 3.928 -0.063 RESID 20 (A): C 169.300 169.300 178.398 -9.098 RESID 20 (A): CA 54.443 54.443 54.553 -0.110 RESID 20 (A): CB 17.830 17.830 18.385 -0.555 RESID 20 (A): H 7.600 7.600 7.957 -0.357 RESID 21 (F): N 114.007 114.007 113.516 0.491 RESID 21 (F): HA 4.287 4.287 4.755 -0.468 RESID 21 (F): C 175.000 175.000 174.475 0.525 RESID 21 (F): CA 59.469 59.469 57.270 2.199 RESID 21 (F): CB 39.508 39.508 39.858 -0.350 RESID 21 (F): H 7.308 7.308 7.777 -0.469 RESID 22 (D): N 122.514 122.514 119.650 2.864 RESID 22 (D): HA 4.402 4.402 4.979 -0.577 RESID 22 (D): C 177.500 177.500 176.929 0.571 RESID 22 (D): CA 52.146 52.146 53.003 -0.857 RESID 22 (D): CB 38.170 38.170 43.283 -5.113 RESID 22 (D): H 7.356 7.356 7.469 -0.113 RESID 23 (G): N 111.760 111.760 111.278 0.482 RESID 23 (G): C 174.300 174.300 174.351 -0.051 RESID 23 (G): CA 47.327 47.327 45.079 2.248 RESID 23 (G): H 7.578 7.578 9.303 -1.725 RESID 24 (N): N 113.459 113.459 119.079 -5.620 RESID 24 (N): HA 4.578 4.578 4.746 -0.168 RESID 24 (N): C 175.100 175.100 175.039 0.061 RESID 24 (N): CA 50.900 50.900 52.666 -1.766 RESID 24 (N): CB 36.737 36.737 39.517 -2.780 RESID 24 (N): H 7.506 7.506 8.574 -1.068 RESID 25 (H): N 115.226 115.226 118.205 -2.979 RESID 25 (H): HA 4.194 4.194 4.426 -0.232 RESID 25 (H): C 174.100 174.100 175.129 -1.029 RESID 25 (H): CA 56.193 56.193 57.553 -1.360 RESID 25 (H): CB 26.312 26.312 28.765 -2.453 RESID 25 (H): H 7.567 7.567 8.625 -1.058 RESID 26 (D): N 118.449 118.449 118.183 0.266 RESID 26 (D): HA 4.650 4.650 4.548 0.102 RESID 26 (D): CA 53.145 53.145 54.563 -1.418 RESID 26 (D): CB 40.831 40.831 40.895 -0.064 RESID 26 (D): H 8.209 8.209 8.408 -0.199 RESID 27 (G): N 113.412 113.412 107.411 6.001 RESID 27 (G): C 172.600 172.600 172.377 0.223 RESID 27 (G): CA 45.746 45.746 44.365 1.381 RESID 27 (G): H 10.418 10.418 8.200 2.218 RESID 28 (I): N 117.354 117.354 114.565 2.789 RESID 28 (I): HA 4.773 4.773 4.031 0.742 RESID 28 (I): C 175.500 175.500 173.065 2.435 RESID 28 (I): CA 58.674 58.674 58.410 0.264 RESID 28 (I): CB 42.992 42.992 40.938 2.054 RESID 28 (I): H 7.656 7.656 7.951 -0.295 RESID 29 (L): N 126.371 126.371 121.060 5.311 RESID 29 (L): HA 5.405 5.405 4.640 0.765 RESID 29 (L): C 176.000 176.000 174.829 1.171 RESID 29 (L): CA 52.435 52.435 52.999 -0.564 RESID 29 (L): CB 41.776 41.776 46.963 -5.187 RESID 29 (L): H 8.920 8.920 8.575 0.345 RESID 30 (D): N 125.973 125.973 123.263 2.710 RESID 30 (D): HA 4.658 4.658 4.689 -0.031 RESID 30 (D): C 174.700 174.700 176.572 -1.872 RESID 30 (D): CA 52.633 52.633 53.589 -0.956 RESID 30 (D): CB 40.606 40.606 43.282 -2.676 RESID 30 (D): H 9.230 9.230 8.402 0.828 RESID 31 (K): N 116.128 116.128 123.266 -7.138 RESID 31 (K): HA 3.583 3.583 4.027 -0.444 RESID 31 (K): C 170.100 170.100 178.605 -8.505 RESID 31 (K): CA 60.769 60.769 59.575 1.194 RESID 31 (K): CB 33.070 33.070 32.527 0.543 RESID 31 (K): H 8.140 8.140 8.771 -0.631 RESID 32 (L): N 120.781 120.781 118.617 2.164 RESID 32 (L): HA 4.126 4.126 4.188 -0.062 RESID 32 (L): C 177.500 177.500 179.069 -1.569 RESID 32 (L): CA 57.668 57.668 57.246 0.422 RESID 32 (L): CB 41.405 41.405 42.240 -0.835 RESID 32 (L): H 8.005 8.005 8.755 -0.750 RESID 33 (E): N 124.356 124.356 119.772 4.584 RESID 33 (E): HA 4.113 4.113 4.043 0.070 RESID 33 (E): CA 59.037 59.037 59.297 -0.260 RESID 33 (E): CB 31.189 31.189 29.579 1.609 RESID 33 (E): H 8.790 8.790 8.177 0.613 RESID 34 (F): N 118.327 118.327 120.992 -2.665 RESID 34 (F): HA 4.300 4.300 4.189 0.111 RESID 34 (F): C 176.500 176.500 176.671 -0.171 RESID 34 (F): CA 59.766 59.766 59.529 0.237 RESID 34 (F): CB 36.975 36.975 38.917 -1.942 RESID 34 (F): H 9.487 9.487 8.568 0.919 RESID 35 (R): N 121.806 121.806 119.258 2.548 RESID 35 (R): HA 3.118 3.118 3.104 0.014 RESID 35 (R): C 178.700 178.700 178.019 0.681 RESID 35 (R): CA 59.739 59.739 59.154 0.585 RESID 35 (R): CB 29.600 29.600 29.322 0.278 RESID 35 (R): H 7.099 7.099 7.921 -0.822 RESID 36 (S): N 115.789 115.789 115.768 0.021 RESID 36 (S): HA 3.957 3.957 4.068 -0.111 RESID 36 (S): CA 61.673 61.673 62.052 -0.379 RESID 36 (S): CB 62.650 62.650 62.895 -0.245 RESID 36 (S): H 7.690 7.690 7.838 -0.148 RESID 37 (C): N 123.683 123.683 122.148 1.535 RESID 37 (C): HA 2.067 2.067 2.775 -0.708 RESID 37 (C): CA 61.148 61.148 63.392 -2.244 RESID 37 (C): CB 26.027 26.027 27.394 -1.367 RESID 37 (C): H 7.528 7.528 8.089 -0.561 RESID 38 (L): N 117.642 117.642 118.072 -0.430 RESID 38 (L): HA 3.701 3.701 3.692 0.009 RESID 38 (L): C 170.300 170.300 179.044 -8.744 RESID 38 (L): CA 58.198 58.198 57.325 0.873 RESID 38 (L): CB 41.143 41.143 40.760 0.383 RESID 38 (L): H 7.901 7.901 8.005 -0.104 RESID 39 (S): N 115.268 115.268 116.807 -1.539 RESID 39 (S): HA 4.118 4.118 4.493 -0.375 RESID 39 (S): C 178.300 178.300 177.280 1.020 RESID 39 (S): CA 61.488 61.488 61.305 0.183 RESID 39 (S): CB 62.551 62.551 62.737 -0.186 RESID 39 (S): H 8.344 8.344 7.625 0.719 RESID 40 (S): N 119.842 119.842 116.407 3.435 RESID 40 (S): HA 4.253 4.253 4.410 -0.157 RESID 40 (S): C 175.800 175.800 175.767 0.033 RESID 40 (S): CA 61.687 61.687 59.949 1.738 RESID 40 (S): CB 63.050 63.050 62.761 0.289 RESID 40 (S): H 7.900 7.900 7.904 -0.004 RESID 41 (M): N 117.799 117.799 119.689 -1.890 RESID 41 (M): HA 4.427 4.427 4.633 -0.206 RESID 41 (M): C 176.200 176.200 175.984 0.216 RESID 41 (M): CA 56.154 56.154 55.827 0.327 RESID 41 (M): CB 34.320 34.320 33.635 0.686 RESID 41 (M): H 7.364 7.364 7.743 -0.379 RESID 42 (G): N 107.942 107.942 107.858 0.084 RESID 42 (G): C 175.100 175.100 173.976 1.124 RESID 42 (G): CA 46.107 46.107 45.442 0.665 RESID 42 (G): H 7.741 7.741 7.787 -0.046 RESID 43 (L): N 118.548 118.548 120.119 -1.571 RESID 43 (L): HA 4.192 4.192 4.762 -0.570 RESID 43 (L): C 176.200 176.200 177.445 -1.245 RESID 43 (L): CA 55.772 55.772 55.894 -0.122 RESID 43 (L): CB 43.192 43.192 43.485 -0.293 RESID 43 (L): H 7.721 7.721 8.133 -0.412 RESID 44 (I): N 112.479 112.479 116.759 -4.280 RESID 44 (I): HA 4.327 4.327 4.394 -0.067 RESID 44 (I): C 174.200 174.200 174.436 -0.236 RESID 44 (I): CA 58.969 58.969 60.062 -1.093 RESID 44 (I): CB 41.218 41.218 38.661 2.557 RESID 44 (I): H 7.024 7.024 7.679 -0.655 RESID 45 (D): N 123.389 123.389 127.647 -4.258 RESID 45 (D): HA 4.513 4.513 4.891 -0.378 RESID 45 (D): C 176.000 176.000 176.339 -0.339 RESID 45 (D): CA 54.284 54.284 52.394 1.890 RESID 45 (D): CB 41.201 41.201 44.835 -3.634 RESID 45 (D): H 8.424 8.424 8.636 -0.212 RESID 46 (I): N 121.098 121.098 123.208 -2.110 RESID 46 (I): HA 3.875 3.875 4.127 -0.252 RESID 46 (I): C 175.500 175.500 175.403 0.097 RESID 46 (I): CA 61.644 61.644 61.675 -0.030 RESID 46 (I): CB 38.912 38.912 37.831 1.081 RESID 46 (I): H 7.972 7.972 8.512 -0.540 RESID 47 (D): N 123.479 123.479 121.882 1.597 RESID 47 (D): HA 4.530 4.530 4.286 0.244 RESID 47 (D): C 176.000 176.000 176.126 -0.126 RESID 47 (D): CA 53.801 53.801 56.084 -2.283 RESID 47 (D): CB 41.216 41.216 40.819 0.397 RESID 47 (D): H 8.138 8.138 7.957 0.181 RESID 48 (F): N 122.260 122.260 118.932 3.328 RESID 48 (F): HA 4.534 4.534 4.692 -0.158 RESID 48 (F): C 176.400 176.400 175.209 1.191 RESID 48 (F): CA 58.067 58.067 57.211 0.856 RESID 48 (F): CB 39.188 39.188 38.705 0.484 RESID 48 (F): H 8.174 8.174 7.671 0.503 RESID 49 (T): N 115.040 115.040 119.687 -4.647 RESID 49 (T): HA 4.188 4.188 4.450 -0.262 RESID 49 (T): C 175.500 175.500 174.167 1.333 RESID 49 (T): CA 62.578 62.578 61.398 1.179 RESID 49 (T): CB 69.866 69.866 68.276 1.590 RESID 49 (T): H 8.251 8.251 8.420 -0.169 RESID 50 (G): N 111.084 111.084 116.107 -5.023 RESID 50 (G): CA 45.502 45.502 46.025 -0.523 RESID 50 (G): H 7.848 7.848 7.885 -0.037 RESID 51 (G): N 109.185 109.185 108.017 1.168 RESID 51 (G): CA 45.027 45.027 45.237 -0.210 RESID 51 (G): H 8.053 8.053 8.400 -0.347 RESID 52 (E): N 121.293 121.293 120.349 0.944 RESID 52 (E): HA 4.180 4.180 4.138 0.042 RESID 52 (E): C 176.300 176.300 177.230 -0.930 RESID 52 (E): CA 56.886 56.886 57.843 -0.957 RESID 52 (E): CB 30.180 30.180 28.743 1.437 RESID 52 (E): H 8.283 8.283 8.491 -0.208 RESID 53 (D): N 123.950 123.950 118.823 5.127 RESID 53 (D): HA 4.619 4.619 4.516 0.103 RESID 53 (D): C 176.200 176.200 177.118 -0.918 RESID 53 (D): CA 54.205 54.205 55.833 -1.628 RESID 53 (D): CB 41.734 41.734 39.990 1.744 RESID 53 (D): H 8.653 8.653 8.499 0.154 RESID 54 (A): N 125.053 125.053 122.800 2.253 RESID 54 (A): HA 4.090 4.090 3.911 0.179 RESID 54 (A): C 170.500 170.500 178.555 -8.055 RESID 54 (A): CA 55.025 55.025 53.808 1.217 RESID 54 (A): CB 18.681 18.681 18.203 0.478 RESID 54 (A): H 8.274 8.274 7.598 0.676 RESID 55 (Q): N 119.004 119.004 117.662 1.342 RESID 55 (Q): HA 4.059 4.059 4.023 0.036 RESID 55 (Q): C 178.700 178.700 178.445 0.255 RESID 55 (Q): CA 58.824 58.824 58.249 0.575 RESID 55 (Q): CB 28.216 28.216 28.323 -0.107 RESID 55 (Q): H 8.223 8.223 7.659 0.564 RESID 56 (Y): N 120.546 120.546 119.027 1.519 RESID 56 (Y): HA 4.151 4.151 4.251 -0.100 RESID 56 (Y): C 176.600 176.600 176.740 -0.140 RESID 56 (Y): CA 60.802 60.802 60.366 0.436 RESID 56 (Y): CB 37.560 37.560 37.636 -0.076 RESID 56 (Y): H 8.210 8.210 8.316 -0.106 RESID 57 (D): N 119.988 119.988 121.746 -1.758 RESID 57 (D): HA 3.835 3.835 3.870 -0.035 RESID 57 (D): C 178.100 178.100 178.316 -0.216 RESID 57 (D): CA 58.013 58.013 58.137 -0.124 RESID 57 (D): CB 40.070 40.070 39.903 0.167 RESID 57 (D): H 8.399 8.399 7.605 0.794 RESID 58 (A): N 120.051 120.051 121.657 -1.606 RESID 58 (A): HA 4.055 4.055 4.075 -0.020 RESID 58 (A): C 170.300 170.300 179.701 -9.401 RESID 58 (A): CA 55.069 55.069 55.051 0.018 RESID 58 (A): CB 17.960 17.960 18.393 -0.433 RESID 58 (A): H 7.311 7.311 7.852 -0.541 RESID 59 (I): N 120.713 120.713 119.398 1.315 RESID 59 (I): HA 3.673 3.673 3.677 -0.004 RESID 59 (I): C 177.900 177.900 177.650 0.250 RESID 59 (I): CA 65.433 65.433 65.146 0.287 RESID 59 (I): CB 38.891 38.891 38.114 0.777 RESID 59 (I): H 7.491 7.491 7.194 0.297 RESID 60 (Y): N 120.054 120.054 120.478 -0.424 RESID 60 (Y): HA 3.616 3.616 3.931 -0.315 RESID 60 (Y): C 178.300 178.300 177.439 0.861 RESID 60 (Y): CA 62.789 62.789 62.093 0.696 RESID 60 (Y): CB 37.908 37.908 38.272 -0.364 RESID 60 (Y): H 8.579 8.579 8.988 -0.409 RESID 61 (N): N 118.196 118.196 117.537 0.659 RESID 61 (N): HA 4.069 4.069 4.105 -0.036 RESID 61 (N): C 177.400 177.400 177.804 -0.404 RESID 61 (N): CA 56.137 56.137 56.518 -0.381 RESID 61 (N): CB 37.892 37.892 38.395 -0.503 RESID 61 (N): H 8.423 8.423 8.648 -0.225 RESID 62 (N): N 119.601 119.601 117.001 2.600 RESID 62 (N): HA 4.386 4.386 4.512 -0.126 RESID 62 (N): CA 55.792 55.792 54.968 0.824 RESID 62 (N): CB 38.785 38.785 39.050 -0.265 RESID 62 (N): H 7.842 7.842 7.825 0.017 RESID 63 (V): N 119.736 119.736 114.845 4.891 RESID 63 (V): HA 3.578 3.578 4.031 -0.453 RESID 63 (V): CA 65.435 65.435 63.889 1.546 RESID 63 (V): CB 31.940 31.940 32.285 -0.345 RESID 63 (V): H 8.236 8.236 7.668 0.568 RESID 64 (T): N 106.873 106.873 111.733 -4.860 RESID 64 (T): HA 3.741 3.741 4.494 -0.753 RESID 64 (T): C 176.700 176.700 174.316 2.384 RESID 64 (T): CA 63.553 63.553 61.153 2.400 RESID 64 (T): CB 69.964 69.964 70.390 -0.426 RESID 64 (T): H 7.489 7.489 7.423 0.066 RESID 65 (K): N 117.048 117.048 124.503 -7.455 RESID 65 (K): HA 3.834 3.834 4.514 -0.680 RESID 65 (K): C 176.900 176.900 176.361 0.539 RESID 65 (K): CA 57.080 57.080 55.846 1.234 RESID 65 (K): CB 30.114 30.114 33.057 -2.943 RESID 65 (K): H 7.486 7.486 9.612 -2.126 RESID 66 (G): N 105.864 105.864 105.633 0.231 RESID 66 (G): C 175.300 175.300 174.032 1.268 RESID 66 (G): CA 45.113 45.113 44.871 0.242 RESID 66 (G): H 7.916 7.916 7.867 0.049 RESID 67 (E): N 120.432 120.432 119.993 0.439 RESID 67 (E): HA 4.199 4.199 4.421 -0.222 RESID 67 (E): C 175.900 175.900 175.639 0.261 RESID 67 (E): CA 56.148 56.148 55.484 0.664 RESID 67 (E): CB 30.096 30.096 30.308 -0.212 RESID 67 (E): H 7.497 7.497 8.089 -0.592 RESID 68 (N): N 119.053 119.053 119.513 -0.460 RESID 68 (N): HA 4.684 4.684 5.044 -0.360 RESID 68 (N): C 174.600 174.600 175.331 -0.731 RESID 68 (N): CA 53.020 53.020 52.694 0.327 RESID 68 (N): CB 37.355 37.355 39.443 -2.088 RESID 68 (N): H 8.575 8.575 8.509 0.066 RESID 69 (G): N 110.097 110.097 112.995 -2.898 RESID 69 (G): C 171.800 171.800 173.365 -1.565 RESID 69 (G): CA 43.903 43.903 44.742 -0.839 RESID 69 (G): H 7.195 7.195 8.861 -1.666 RESID 70 (V): N 121.816 121.816 116.191 5.625 RESID 70 (V): HA 3.542 3.542 4.569 -1.027 RESID 70 (V): C 175.200 175.200 174.188 1.012 RESID 70 (V): CA 62.807 62.807 59.801 3.006 RESID 70 (V): CB 32.625 32.625 30.727 1.898 RESID 70 (V): H 9.166 9.166 8.255 0.911 RESID 71 (S): N 124.469 124.469 122.276 2.193 RESID 71 (S): HA 4.719 4.719 4.510 0.209 RESID 71 (S): C 174.700 174.700 175.448 -0.748 RESID 71 (S): CA 56.645 56.645 56.114 0.531 RESID 71 (S): CB 65.072 65.072 65.072 -0.000 RESID 71 (S): H 8.748 8.748 7.684 1.064 RESID 72 (F): N 123.011 123.011 119.905 3.106 RESID 72 (F): HA 3.637 3.637 4.389 -0.752 RESID 72 (F): C 176.800 176.800 177.615 -0.815 RESID 72 (F): CA 61.722 61.722 62.119 -0.397 RESID 72 (F): CB 38.009 38.009 38.847 -0.838 RESID 72 (F): H 9.167 9.167 8.679 0.488 RESID 73 (D): N 116.787 116.787 119.353 -2.566 RESID 73 (D): HA 3.941 3.941 4.761 -0.820 RESID 73 (D): C 178.900 178.900 177.731 1.169 RESID 73 (D): CA 57.564 57.564 57.173 0.391 RESID 73 (D): CB 40.400 40.400 40.912 -0.512 RESID 73 (D): H 8.256 8.256 8.396 -0.140 RESID 74 (N): N 119.445 119.445 118.713 0.732 RESID 74 (N): HA 4.452 4.452 4.548 -0.096 RESID 74 (N): C 177.600 177.600 177.793 -0.193 RESID 74 (N): CA 55.282 55.282 56.611 -1.329 RESID 74 (N): CB 37.071 37.071 38.198 -1.127 RESID 74 (N): H 7.566 7.566 8.545 -0.979 RESID 75 (Y): N 125.730 125.730 120.478 5.252 RESID 75 (Y): HA 3.835 3.835 4.189 -0.354 RESID 75 (Y): C 176.200 176.200 177.434 -1.234 RESID 75 (Y): CA 62.040 62.040 62.273 -0.233 RESID 75 (Y): CB 38.956 38.956 38.683 0.273 RESID 75 (Y): H 8.566 8.566 8.615 -0.049 RESID 76 (V): N 119.563 119.563 119.170 0.393 RESID 76 (V): HA 2.514 2.514 3.623 -1.109 RESID 76 (V): C 177.100 177.100 178.028 -0.928 RESID 76 (V): CA 66.698 66.698 66.103 0.595 RESID 76 (V): CB 31.477 31.477 31.142 0.335 RESID 76 (V): H 8.183 8.183 7.667 0.516 RESID 77 (Q): N 116.604 116.604 119.068 -2.464 RESID 77 (Q): HA 3.666 3.666 4.080 -0.414 RESID 77 (Q): C 177.700 177.700 177.065 0.635 RESID 77 (Q): CA 58.942 58.942 58.454 0.488 RESID 77 (Q): CB 28.026 28.026 28.587 -0.561 RESID 77 (Q): H 7.252 7.252 8.381 -1.129 RESID 78 (Y): N 119.637 119.637 119.618 0.019 RESID 78 (Y): HA 4.089 4.089 4.424 -0.335 RESID 78 (Y): C 177.300 177.300 177.060 0.240 RESID 78 (Y): CA 61.104 61.104 60.462 0.643 RESID 78 (Y): CB 38.676 38.676 39.316 -0.640 RESID 78 (Y): H 7.546 7.546 7.646 -0.100 RESID 79 (M): N 117.108 117.108 118.302 -1.194 RESID 79 (M): HA 3.733 3.733 3.803 -0.070 RESID 79 (M): C 169.500 169.500 177.681 -8.181 RESID 79 (M): CA 55.881 55.881 57.737 -1.856 RESID 79 (M): CB 31.061 31.061 33.261 -2.200 RESID 79 (M): H 8.167 8.167 8.323 -0.156 RESID 80 (K): N 120.568 120.568 120.912 -0.344 RESID 80 (K): HA 3.958 3.958 3.848 0.110 RESID 80 (K): C 178.100 178.100 178.690 -0.590 RESID 80 (K): CA 58.844 58.844 60.612 -1.768 RESID 80 (K): CB 32.027 32.027 32.345 -0.318 RESID 80 (K): H 8.287 8.287 8.515 -0.228 RESID 81 (E): N 119.434 119.434 117.879 1.555 RESID 81 (E): HA 3.987 3.987 4.092 -0.105 RESID 81 (E): C 178.400 178.400 178.931 -0.531 RESID 81 (E): CA 58.205 58.205 59.300 -1.095 RESID 81 (E): CB 29.297 29.297 28.512 0.785 RESID 81 (E): H 7.466 7.466 8.613 -1.147 RESID 82 (K): N 119.075 119.075 115.365 3.710 RESID 82 (K): HA 3.944 3.944 4.093 -0.149 RESID 82 (K): CA 56.567 56.567 57.746 -1.179 RESID 82 (K): CB 31.055 31.055 31.614 -0.559 RESID 82 (K): H 7.665 7.665 8.134 -0.469 RESID 83 (N): N 118.984 118.984 117.901 1.083 RESID 83 (N): HA 4.533 4.533 4.604 -0.071 RESID 83 (N): C 177.400 177.400 177.291 0.109 RESID 83 (N): CA 54.286 54.286 55.309 -1.024 RESID 83 (N): CB 39.094 39.094 38.664 0.430 RESID 83 (N): H 7.873 7.873 7.850 0.023 RESID 84 (D): N 121.016 121.016 119.033 1.983 RESID 84 (D): HA 4.482 4.482 4.391 0.091 RESID 84 (D): CA 54.956 54.956 56.935 -1.979 RESID 84 (D): CB 40.994 40.994 40.270 0.724 RESID 84 (D): H 7.934 7.934 8.522 -0.588 RESID 85 (E): N 120.466 120.466 118.484 1.982 RESID 85 (E): HA 4.107 4.107 4.146 -0.039 RESID 85 (E): CA 56.722 56.722 57.536 -0.814 RESID 85 (E): CB 30.231 30.231 30.313 -0.082 RESID 85 (E): H 7.866 7.866 7.749 0.117 RESID 86 (N): N 120.117 120.117 118.376 1.741 RESID 86 (N): HA 4.752 4.752 5.011 -0.259 RESID 86 (N): CA 51.239 51.239 51.322 -0.083 RESID 86 (N): CB 38.680 38.680 39.702 -1.022 RESID 86 (N): H 8.025 8.025 7.554 0.471 RESID 87 (P): HA 4.358 4.358 4.467 -0.109 RESID 87 (P): CA 62.726 62.726 63.298 -0.572 RESID 87 (P): CB 31.865 31.865 32.234 -0.369 RESID 88 (S): N 117.728 117.728 119.068 -1.340 RESID 88 (S): CA 56.104 56.104 56.831 -0.727 RESID 88 (S): CB 63.529 63.529 62.164 1.365 RESID 88 (S): H 8.127 8.127 8.238 -0.111 RESID 89 (P): HA 4.118 4.118 4.307 -0.189 RESID 89 (P): C 178.100 178.100 177.121 0.979 RESID 89 (P): CA 65.267 65.267 63.681 1.586 RESID 89 (P): CB 31.768 31.768 30.607 1.161 RESID 90 (E): N 118.598 118.598 121.022 -2.424 RESID 90 (E): HA 4.013 4.013 4.038 -0.025 RESID 90 (E): C 178.500 178.500 178.845 -0.345 RESID 90 (E): CA 59.204 59.204 59.489 -0.285 RESID 90 (E): CB 29.188 29.188 28.757 0.431 RESID 90 (E): H 8.457 8.457 8.187 0.270 RESID 91 (Q): N 120.629 120.629 118.806 1.823 RESID 91 (Q): HA 4.060 4.060 4.245 -0.185 RESID 91 (Q): C 178.200 178.200 178.185 0.015 RESID 91 (Q): CA 57.928 57.928 58.251 -0.322 RESID 91 (Q): CB 28.938 28.938 28.357 0.581 RESID 91 (Q): H 7.823 7.823 7.665 0.158 RESID 92 (L): N 120.262 120.262 120.454 -0.192 RESID 92 (L): HA 3.701 3.701 3.977 -0.276 RESID 92 (L): C 177.700 177.700 178.256 -0.556 RESID 92 (L): CA 57.184 57.184 57.806 -0.622 RESID 92 (L): CB 41.137 41.137 41.068 0.069 RESID 92 (L): H 7.962 7.962 7.992 -0.030 RESID 93 (N): N 117.378 117.378 116.687 0.691 RESID 93 (N): HA 4.401 4.401 4.587 -0.186 RESID 93 (N): C 177.600 177.600 177.034 0.566 RESID 93 (N): CA 56.630 56.630 56.515 0.115 RESID 93 (N): CB 38.732 38.732 38.885 -0.153 RESID 93 (N): H 8.258 8.258 8.241 0.017 RESID 94 (E): N 120.196 120.196 120.808 -0.612 RESID 94 (E): HA 4.032 4.032 4.090 -0.058 RESID 94 (E): C 178.800 178.800 178.886 -0.086 RESID 94 (E): CA 59.097 59.097 59.207 -0.110 RESID 94 (E): CB 29.446 29.446 29.822 -0.376 RESID 94 (E): H 7.732 7.732 7.701 0.031 RESID 95 (I): N 120.690 120.690 120.789 -0.099 RESID 95 (I): HA 3.746 3.746 3.831 -0.085 RESID 95 (I): C 178.500 178.500 177.132 1.368 RESID 95 (I): CA 64.361 64.361 63.240 1.121 RESID 95 (I): CB 38.351 38.351 37.990 0.360 RESID 95 (I): H 7.655 7.655 8.482 -0.827 RESID 96 (F): N 119.593 119.593 117.784 1.809 RESID 96 (F): HA 4.208 4.208 4.068 0.140 RESID 96 (F): C 177.500 177.500 177.508 -0.008 RESID 96 (F): CA 58.841 58.841 59.762 -0.921 RESID 96 (F): CB 37.592 37.592 37.886 -0.295 RESID 96 (F): H 8.372 8.372 8.274 0.098 RESID 97 (S): N 113.979 113.979 113.461 0.518 RESID 97 (S): HA 4.131 4.131 4.370 -0.239 RESID 97 (S): C 175.900 175.900 175.121 0.779 RESID 97 (S): CA 61.348 61.348 60.740 0.608 RESID 97 (S): CB 63.133 63.133 62.905 0.228 RESID 97 (S): H 8.066 8.066 7.990 0.076 RESID 98 (T): N 114.590 114.590 116.384 -1.794 RESID 98 (T): HA 4.218 4.218 4.264 -0.046 RESID 98 (T): C 176.000 176.000 175.628 0.372 RESID 98 (T): CA 64.178 64.178 65.198 -1.020 RESID 98 (T): CB 69.359 69.359 69.501 -0.142 RESID 98 (T): H 7.558 7.558 7.644 -0.086 RESID 99 (I): N 119.971 119.971 116.783 3.188 RESID 99 (I): HA 4.022 4.022 4.193 -0.171 RESID 99 (I): C 176.200 176.200 176.596 -0.396 RESID 99 (I): CA 62.832 62.832 62.280 0.552 RESID 99 (I): CB 38.723 38.723 38.166 0.557 RESID 99 (I): H 7.710 7.710 7.822 -0.112 RESID 100 (A): N 124.270 124.270 123.122 1.148 RESID 100 (A): HA 4.118 4.118 4.291 -0.173 RESID 100 (A): CA 52.661 52.661 51.576 1.085 RESID 100 (A): CB 18.923 18.923 19.038 -0.115 RESID 100 (A): H 8.022 8.022 7.481 0.541 RESID 101 (A): N 121.274 121.274 121.644 -0.370 RESID 101 (A): HA 4.109 4.109 4.118 -0.009 RESID 101 (A): CA 53.408 53.408 53.210 0.198 RESID 101 (A): CB 18.232 18.232 17.082 1.150 RESID 101 (A): H 7.453 7.453 7.842 -0.389 RESID 102 (G): N 108.895 108.895 111.256 -2.361 RESID 102 (G): C 174.400 174.400 174.648 -0.248 RESID 102 (G): CA 45.494 45.494 45.164 0.329 RESID 102 (G): H 8.505 8.505 8.404 0.101 RESID 103 (K): N 120.273 120.273 120.614 -0.341 RESID 103 (K): HA 4.492 4.492 4.725 -0.233 RESID 103 (K): C 176.400 176.400 176.097 0.303 RESID 103 (K): CA 55.928 55.928 54.520 1.408 RESID 103 (K): CB 33.927 33.927 34.164 -0.237 RESID 103 (K): H 7.840 7.840 7.864 -0.024 RESID 104 (D): N 120.706 120.706 118.737 1.969 RESID 104 (D): HA 4.499 4.499 4.384 0.115 RESID 104 (D): C 175.300 175.300 176.499 -1.199 RESID 104 (D): CA 54.989 54.989 56.210 -1.221 RESID 104 (D): CB 41.292 41.292 41.213 0.079 RESID 104 (D): H 8.533 8.533 8.834 -0.301 RESID 105 (S): N 111.957 111.957 113.874 -1.917 RESID 105 (S): HA 4.798 4.798 4.875 -0.077 RESID 105 (S): C 174.400 174.400 173.193 1.207 RESID 105 (S): CA 57.085 57.085 57.331 -0.246 RESID 105 (S): CB 64.825 64.825 67.344 -2.519 RESID 105 (S): H 7.593 7.593 7.694 -0.101 RESID 106 (I): N 117.998 117.998 123.443 -5.445 RESID 106 (I): HA 4.881 4.881 4.548 0.333 RESID 106 (I): CA 58.828 58.828 59.844 -1.016 RESID 106 (I): CB 41.368 41.368 40.696 0.672 RESID 106 (I): H 8.603 8.603 8.964 -0.361 RESID 107 (T): HA 4.861 4.861 4.563 0.298 RESID 107 (T): CA 59.889 59.889 61.008 -1.119 RESID 107 (T): CB 72.297 72.297 70.012 2.285 RESID 108 (E): N 122.308 122.308 122.675 -0.367 RESID 108 (E): HA 3.977 3.977 4.023 -0.046 RESID 108 (E): CA 60.890 60.890 60.642 0.248 RESID 108 (E): CB 29.526 29.526 28.965 0.561 RESID 108 (E): H 9.466 9.466 9.276 0.190 RESID 109 (T): N 115.054 115.054 112.228 2.826 RESID 109 (T): HA 3.996 3.996 4.078 -0.082 RESID 109 (T): CA 66.447 66.447 65.511 0.936 RESID 109 (T): CB 68.440 68.440 68.241 0.199 RESID 109 (T): H 8.056 8.056 8.271 -0.215 RESID 110 (D): N 122.782 122.782 120.368 2.414 RESID 110 (D): HA 4.239 4.239 4.578 -0.339 RESID 110 (D): CA 57.660 57.660 56.160 1.500 RESID 110 (D): CB 41.009 41.009 41.344 -0.336 RESID 110 (D): H 7.724 7.724 7.700 0.024 RESID 111 (M): N 118.815 118.815 118.360 0.455 RESID 111 (M): HA 3.697 3.697 4.110 -0.413 RESID 111 (M): CA 60.349 60.349 59.072 1.277 RESID 111 (M): CB 34.330 34.330 32.991 1.339 RESID 111 (M): H 7.838 7.838 7.898 -0.060 RESID 112 (Q): N 119.936 119.936 118.451 1.485 RESID 112 (Q): HA 4.003 4.003 3.991 0.012 RESID 112 (Q): CA 58.941 58.941 58.559 0.382 RESID 112 (Q): CB 28.308 28.308 27.839 0.469 RESID 112 (Q): H 8.306 8.306 8.549 -0.243 RESID 113 (K): N 122.060 122.060 121.245 0.815 RESID 113 (K): HA 3.978 3.978 4.048 -0.070 RESID 113 (K): CA 58.991 58.991 58.595 0.396 RESID 113 (K): CB 32.169 32.169 32.320 -0.151 RESID 113 (K): H 8.372 8.372 7.773 0.599 RESID 114 (A): N 119.673 119.673 120.556 -0.883 RESID 114 (A): HA 4.253 4.253 4.362 -0.109 RESID 114 (A): C 177.400 177.400 177.143 0.257 RESID 114 (A): CA 52.116 52.116 51.792 0.324 RESID 114 (A): CB 19.202 19.202 18.259 0.943 RESID 114 (A): H 7.403 7.403 7.654 -0.251 RESID 115 (G): N 131.200 131.200 107.535 23.665 RESID 115 (G): C 175.300 175.300 174.615 0.685 RESID 115 (G): CA 45.484 45.484 45.454 0.030 RESID 115 (G): H 7.735 7.735 7.406 0.329 RESID 116 (M): N 118.811 118.811 118.959 -0.148 RESID 116 (M): HA 4.225 4.225 4.690 -0.465 RESID 116 (M): C 175.600 175.600 176.662 -1.062 RESID 116 (M): CA 56.950 56.950 54.151 2.799 RESID 116 (M): CB 33.851 33.851 32.801 1.050 RESID 116 (M): H 7.489 7.489 7.528 -0.039 RESID 117 (S): N 118.393 118.393 118.198 0.195 RESID 117 (S): HA 4.374 4.374 4.556 -0.182 RESID 117 (S): C 174.800 174.800 175.426 -0.626 RESID 117 (S): CA 56.930 56.930 56.769 0.161 RESID 117 (S): CB 65.623 65.623 65.111 0.512 RESID 117 (S): H 8.537 8.537 8.557 -0.020 RESID 118 (A): N 124.185 124.185 129.270 -5.085 RESID 118 (A): HA 3.946 3.946 4.049 -0.103 RESID 118 (A): C 170.200 170.200 179.211 -9.011 RESID 118 (A): CA 55.627 55.627 55.047 0.580 RESID 118 (A): CB 17.964 17.964 18.901 -0.937 RESID 118 (A): H 8.824 8.824 8.912 -0.088 RESID 119 (E): N 117.484 117.484 117.638 -0.154 RESID 119 (E): HA 3.954 3.954 3.942 0.012 RESID 119 (E): C 169.700 169.700 178.890 -9.190 RESID 119 (E): CA 60.016 60.016 59.362 0.654 RESID 119 (E): CB 28.990 28.990 29.130 -0.140 RESID 119 (E): H 8.747 8.747 8.712 0.035 RESID 120 (Q): N 121.575 121.575 117.733 3.842 RESID 120 (Q): HA 3.932 3.932 4.297 -0.365 RESID 120 (Q): C 177.900 177.900 177.821 0.079 RESID 120 (Q): CA 59.022 59.022 57.422 1.600 RESID 120 (Q): CB 28.870 28.870 28.950 -0.080 RESID 120 (Q): H 7.716 7.716 7.666 0.050 RESID 121 (I): N 120.829 120.829 121.823 -0.994 RESID 121 (I): HA 3.511 3.511 3.613 -0.102 RESID 121 (I): CA 65.948 65.948 65.596 0.352 RESID 121 (I): CB 38.026 38.026 37.703 0.323 RESID 121 (I): H 8.282 8.282 8.124 0.158 RESID 122 (E): N 119.183 119.183 117.275 1.908 RESID 122 (E): HA 3.760 3.760 4.020 -0.260 RESID 122 (E): C 178.900 178.900 178.584 0.316 RESID 122 (E): CA 59.188 59.188 58.057 1.131 RESID 122 (E): CB 28.963 28.963 28.926 0.037 RESID 122 (E): H 8.192 8.192 8.548 -0.356 RESID 123 (Y): N 120.766 120.766 121.162 -0.396 RESID 123 (Y): HA 4.010 4.010 4.227 -0.217 RESID 123 (Y): C 177.700 177.700 177.420 0.280 RESID 123 (Y): CA 61.797 61.797 61.383 0.414 RESID 123 (Y): CB 37.919 37.919 38.667 -0.748 RESID 123 (Y): H 7.637 7.637 7.610 0.027 RESID 124 (V): N 122.269 122.269 119.385 2.884 RESID 124 (V): HA 3.139 3.139 3.460 -0.321 RESID 124 (V): C 170.900 170.900 177.978 -7.078 RESID 124 (V): CA 67.172 67.172 66.590 0.582 RESID 124 (V): CB 31.308 31.308 30.949 0.359 RESID 124 (V): H 7.976 7.976 8.454 -0.478 RESID 125 (K): N 117.140 117.140 115.866 1.274 RESID 125 (K): HA 3.189 3.189 3.828 -0.639 RESID 125 (K): CA 58.878 58.878 58.079 0.799 RESID 125 (K): CB 32.179 32.179 31.855 0.325 RESID 125 (K): H 7.967 7.967 7.901 0.066 RESID 126 (A): N 118.076 118.076 120.421 -2.345 RESID 126 (A): HA 4.174 4.174 4.308 -0.134 RESID 126 (A): C 178.500 178.500 178.290 0.210 RESID 126 (A): CA 52.910 52.910 53.822 -0.911 RESID 126 (A): CB 19.425 19.425 19.299 0.126 RESID 126 (A): H 7.386 7.386 7.449 -0.063 RESID 127 (N): N 114.608 114.608 116.951 -2.343 RESID 127 (N): HA 4.647 4.647 4.694 -0.047 RESID 127 (N): C 173.900 173.900 175.478 -1.578 RESID 127 (N): CA 54.749 54.749 53.774 0.975 RESID 127 (N): CB 41.696 41.696 39.895 1.801 RESID 127 (N): H 7.276 7.276 7.825 -0.549 RESID 128 (L): N 122.909 122.909 123.231 -0.322 RESID 128 (L): HA 4.529 4.529 4.777 -0.248 RESID 128 (L): CA 53.867 53.867 52.625 1.242 RESID 128 (L): CB 41.539 41.539 41.852 -0.313 RESID 128 (L): H 7.985 7.985 8.261 -0.276 RESID 129 (P): HA 4.448 4.448 4.678 -0.230 RESID 129 (P): C 177.500 177.500 176.470 1.030 RESID 129 (P): CA 62.193 62.193 62.025 0.168 RESID 129 (P): CB 32.142 32.142 32.806 -0.664 RESID 130 (Q): N 122.257 122.257 121.120 1.137 RESID 130 (Q): HA 4.110 4.110 4.807 -0.697 RESID 130 (Q): CA 56.201 56.201 55.924 0.277 RESID 130 (Q): CB 30.013 30.013 28.355 1.658 RESID 130 (Q): H 8.493 8.493 8.529 -0.036 RESID 131 (K): N 125.905 125.905 123.219 2.686 RESID 131 (K): HA 4.181 4.181 4.467 -0.286 RESID 131 (K): C 176.400 176.400 175.466 0.934 RESID 131 (K): CA 56.137 56.137 55.053 1.084 RESID 131 (K): CB 35.078 35.078 34.676 0.402 RESID 131 (K): H 8.180 8.180 7.824 0.356 RESID 132 (G): N 123.073 123.073 109.413 13.660 RESID 132 (G): H 8.071 8.071 8.247 -0.176 RESID 133 (D): CA 54.013 54.013 53.405 0.608 RESID 133 (D): CB 40.622 40.622 39.626 0.996 RESID 134 (G): N 108.689 108.689 112.527 -3.838 RESID 134 (G): CA 45.194 45.194 46.103 -0.909 RESID 134 (G): H 7.729 7.729 8.518 -0.789 RESID 135 (Y): HA 4.723 4.723 5.222 -0.499 RESID 135 (Y): C 175.300 175.300 174.563 0.737 RESID 135 (Y): CA 58.138 58.138 56.502 1.636 RESID 135 (Y): CB 40.943 40.943 39.977 0.966 RESID 136 (D): N 122.768 122.768 124.880 -2.112 RESID 136 (D): HA 4.547 4.547 4.619 -0.072 RESID 136 (D): C 175.100 175.100 177.015 -1.915 RESID 136 (D): CA 52.882 52.882 53.453 -0.571 RESID 136 (D): CB 41.308 41.308 40.898 0.410 RESID 136 (D): H 8.737 8.737 8.769 -0.032 RESID 137 (Y): N 124.052 124.052 125.375 -1.323 RESID 137 (Y): HA 4.218 4.218 4.552 -0.334 RESID 137 (Y): C 176.000 176.000 175.754 0.246 RESID 137 (Y): CA 58.786 58.786 58.305 0.481 RESID 137 (Y): CB 38.481 38.481 37.538 0.943 RESID 137 (Y): H 7.526 7.526 8.133 -0.607 RESID 138 (A): N 124.484 124.484 122.987 1.497 RESID 138 (A): HA 3.867 3.867 4.069 -0.202 RESID 138 (A): CA 54.520 54.520 54.223 0.297 RESID 138 (A): CB 18.142 18.142 17.536 0.606 RESID 138 (A): H 7.839 7.839 8.391 -0.552 RESID 139 (A): N 119.418 119.418 121.939 -2.521 RESID 139 (A): HA 4.070 4.070 4.104 -0.034 RESID 139 (A): CA 53.304 53.304 55.009 -1.705 RESID 139 (A): CB 18.856 18.856 18.356 0.500 RESID 139 (A): H 7.632 7.632 7.945 -0.313 RESID 140 (W): N 119.411 119.411 119.814 -0.403 RESID 140 (W): HA 4.443 4.443 4.719 -0.276 RESID 140 (W): C 169.900 169.900 177.900 -8.000 RESID 140 (W): CA 58.403 58.403 60.550 -2.147 RESID 140 (W): CB 30.053 30.053 29.418 0.635 RESID 140 (W): H 7.618 7.618 7.615 0.003 RESID 141 (V): N 119.003 119.003 115.922 3.081 RESID 141 (V): HA 3.788 3.788 3.544 0.244 RESID 141 (V): C 177.600 177.600 177.719 -0.119 RESID 141 (V): CA 62.843 62.843 64.852 -2.009 RESID 141 (V): CB 32.438 32.438 31.442 0.996 RESID 141 (V): H 7.715 7.715 8.050 -0.335 RESID 142 (K): N 123.396 123.396 118.892 4.504 RESID 142 (K): HA 4.183 4.183 4.325 -0.142 RESID 142 (K): CA 56.610 56.610 57.965 -1.355 RESID 142 (K): CB 32.952 32.952 33.907 -0.956 RESID 142 (K): H 7.655 7.655 7.906 -0.251 RESID 143 (T): N 114.838 114.838 114.076 0.762 RESID 143 (T): HA 4.262 4.262 4.554 -0.292 RESID 143 (T): CA 61.601 61.601 62.150 -0.549 RESID 143 (T): CB 69.843 69.843 71.402 -1.559 RESID 143 (T): H 7.904 7.904 8.094 -0.190 N HA C CA CB H RESID 3 (S): 2.777 ----- 0.654 -3.685 -0.311 -0.588 RESID 4 (S): 0.715 -0.092 -0.466 -0.194 0.212 -0.178 RESID 5 (G): -1.312 ----- 2.474 0.403 ----- -0.273 RESID 6 (V): -1.408 0.040 ----- -0.335 1.262 0.143 RESID 7 (T): 0.127 -0.229 ----- 2.010 0.460 0.330 RESID 8 (A): -0.327 -0.204 ----- 0.276 -0.887 -0.018 RESID 9 (E): 0.590 -0.026 -9.591 0.429 -0.083 0.260 RESID 10 (Q): 2.374 -0.720 -0.886 -0.474 0.147 -0.747 RESID 11 (M): 1.457 -0.390 0.766 0.062 -0.718 0.288 RESID 12 (Q): -0.459 -0.208 0.811 0.681 -1.116 -0.155 RESID 13 (E): 0.050 0.023 -8.782 0.249 -0.745 -0.494 RESID 14 (F): -0.482 0.676 1.543 -2.173 -1.380 -0.096 RESID 15 (K): 2.427 1.971 -0.264 1.052 0.913 1.168 RESID 16 (Q): -0.498 0.226 -8.985 0.527 -0.086 0.353 RESID 17 (S): -0.855 0.073 -1.713 -0.840 -0.368 0.153 RESID 18 (F): 5.104 -1.145 -0.492 4.008 2.650 0.701 RESID 19 (D): -6.544 -0.127 -0.085 -1.006 -0.588 0.821 RESID 20 (A): -0.491 -0.063 -9.098 -0.110 -0.555 -0.357 RESID 21 (F): 0.491 -0.468 0.525 2.199 -0.350 -0.469 RESID 22 (D): 2.864 -0.577 0.571 -0.857 -5.113 -0.113 RESID 23 (G): 0.482 ----- -0.051 2.248 ----- -1.725 RESID 24 (N): -5.620 -0.168 0.061 -1.766 -2.780 -1.068 RESID 25 (H): -2.979 -0.232 -1.029 -1.360 -2.453 -1.058 RESID 26 (D): 0.266 0.102 ----- -1.418 -0.064 -0.199 RESID 27 (G): 6.001 ----- 0.223 1.381 ----- 2.218 RESID 28 (I): 2.789 0.742 2.435 0.264 2.054 -0.295 RESID 29 (L): 5.311 0.765 1.171 -0.564 -5.187 0.345 RESID 30 (D): 2.710 -0.031 -1.872 -0.956 -2.676 0.828 RESID 31 (K): -7.138 -0.444 -8.505 1.194 0.543 -0.631 RESID 32 (L): 2.164 -0.062 -1.569 0.422 -0.835 -0.750 RESID 33 (E): 4.584 0.070 ----- -0.260 1.609 0.613 RESID 34 (F): -2.665 0.111 -0.171 0.237 -1.942 0.919 RESID 35 (R): 2.548 0.014 0.681 0.585 0.278 -0.822 RESID 36 (S): 0.021 -0.111 ----- -0.379 -0.245 -0.148 RESID 37 (C): 1.535 -0.708 ----- -2.244 -1.367 -0.561 RESID 38 (L): -0.430 0.009 -8.744 0.873 0.383 -0.104 RESID 39 (S): -1.539 -0.375 1.020 0.183 -0.186 0.719 RESID 40 (S): 3.435 -0.157 0.033 1.738 0.289 -0.004 RESID 41 (M): -1.890 -0.206 0.216 0.327 0.686 -0.379 RESID 42 (G): 0.084 ----- 1.124 0.665 ----- -0.046 RESID 43 (L): -1.571 -0.570 -1.245 -0.122 -0.293 -0.412 RESID 44 (I): -4.280 -0.067 -0.236 -1.093 2.557 -0.655 RESID 45 (D): -4.258 -0.378 -0.339 1.890 -3.634 -0.212 RESID 46 (I): -2.110 -0.252 0.097 -0.030 1.081 -0.540 RESID 47 (D): 1.597 0.244 -0.126 -2.283 0.397 0.181 RESID 48 (F): 3.328 -0.158 1.191 0.856 0.484 0.503 RESID 49 (T): -4.647 -0.262 1.333 1.179 1.590 -0.169 RESID 50 (G): -5.023 ----- ----- -0.523 ----- -0.037 RESID 51 (G): 1.168 ----- ----- -0.210 ----- -0.347 RESID 52 (E): 0.944 0.042 -0.930 -0.957 1.437 -0.208 RESID 53 (D): 5.127 0.103 -0.918 -1.628 1.744 0.154 RESID 54 (A): 2.253 0.179 -8.055 1.217 0.478 0.676 RESID 55 (Q): 1.342 0.036 0.255 0.575 -0.107 0.564 RESID 56 (Y): 1.519 -0.100 -0.140 0.436 -0.076 -0.106 RESID 57 (D): -1.758 -0.035 -0.216 -0.124 0.167 0.794 RESID 58 (A): -1.606 -0.020 -9.401 0.018 -0.433 -0.541 RESID 59 (I): 1.315 -0.004 0.250 0.287 0.777 0.297 RESID 60 (Y): -0.424 -0.315 0.861 0.696 -0.364 -0.409 RESID 61 (N): 0.659 -0.036 -0.404 -0.381 -0.503 -0.225 RESID 62 (N): 2.600 -0.126 ----- 0.824 -0.265 0.017 RESID 63 (V): 4.891 -0.453 ----- 1.546 -0.345 0.568 RESID 64 (T): -4.860 -0.753 2.384 2.400 -0.426 0.066 RESID 65 (K): -7.455 -0.680 0.539 1.234 -2.943 -2.126 RESID 66 (G): 0.231 ----- 1.268 0.242 ----- 0.049 RESID 67 (E): 0.439 -0.222 0.261 0.664 -0.212 -0.592 RESID 68 (N): -0.460 -0.360 -0.731 0.327 -2.088 0.066 RESID 69 (G): -2.898 ----- -1.565 -0.839 ----- -1.666 RESID 70 (V): 5.625 -1.027 1.012 3.006 1.898 0.911 RESID 71 (S): 2.193 0.209 -0.748 0.531 -0.000 1.064 RESID 72 (F): 3.106 -0.752 -0.815 -0.397 -0.838 0.488 RESID 73 (D): -2.566 -0.820 1.169 0.391 -0.512 -0.140 RESID 74 (N): 0.732 -0.096 -0.193 -1.329 -1.127 -0.979 RESID 75 (Y): 5.252 -0.354 -1.234 -0.233 0.273 -0.049 RESID 76 (V): 0.393 -1.109 -0.928 0.595 0.335 0.516 RESID 77 (Q): -2.464 -0.414 0.635 0.488 -0.561 -1.129 RESID 78 (Y): 0.019 -0.335 0.240 0.643 -0.640 -0.100 RESID 79 (M): -1.194 -0.070 -8.181 -1.856 -2.200 -0.156 RESID 80 (K): -0.344 0.110 -0.590 -1.768 -0.318 -0.228 RESID 81 (E): 1.555 -0.105 -0.531 -1.095 0.785 -1.147 RESID 82 (K): 3.710 -0.149 ----- -1.179 -0.559 -0.469 RESID 83 (N): 1.083 -0.071 0.109 -1.024 0.430 0.023 RESID 84 (D): 1.983 0.091 ----- -1.979 0.724 -0.588 RESID 85 (E): 1.982 -0.039 ----- -0.814 -0.082 0.117 RESID 86 (N): 1.741 -0.259 ----- -0.083 -1.022 0.471 RESID 87 (P): ----- -0.109 ----- -0.572 -0.369 ----- RESID 88 (S): -1.340 ----- ----- -0.727 1.365 -0.111 RESID 89 (P): ----- -0.189 0.979 1.586 1.161 ----- RESID 90 (E): -2.424 -0.025 -0.345 -0.285 0.431 0.270 RESID 91 (Q): 1.823 -0.185 0.015 -0.322 0.581 0.158 RESID 92 (L): -0.192 -0.276 -0.556 -0.622 0.069 -0.030 RESID 93 (N): 0.691 -0.186 0.566 0.115 -0.153 0.017 RESID 94 (E): -0.612 -0.058 -0.086 -0.110 -0.376 0.031 RESID 95 (I): -0.099 -0.085 1.368 1.121 0.360 -0.827 RESID 96 (F): 1.809 0.140 -0.008 -0.921 -0.295 0.098 RESID 97 (S): 0.518 -0.239 0.779 0.608 0.228 0.076 RESID 98 (T): -1.794 -0.046 0.372 -1.020 -0.142 -0.086 RESID 99 (I): 3.188 -0.171 -0.396 0.552 0.557 -0.112 RESID 100 (A): 1.148 -0.173 ----- 1.085 -0.115 0.541 RESID 101 (A): -0.370 -0.009 ----- 0.198 1.150 -0.389 RESID 102 (G): -2.361 ----- -0.248 0.329 ----- 0.101 RESID 103 (K): -0.341 -0.233 0.303 1.408 -0.237 -0.024 RESID 104 (D): 1.969 0.115 -1.199 -1.221 0.079 -0.301 RESID 105 (S): -1.917 -0.077 1.207 -0.246 -2.519 -0.101 RESID 106 (I): -5.445 0.333 ----- -1.016 0.672 -0.361 RESID 107 (T): ----- 0.298 ----- -1.119 2.285 ----- RESID 108 (E): -0.367 -0.046 ----- 0.248 0.561 0.190 RESID 109 (T): 2.826 -0.082 ----- 0.936 0.199 -0.215 RESID 110 (D): 2.414 -0.339 ----- 1.500 -0.336 0.024 RESID 111 (M): 0.455 -0.413 ----- 1.277 1.339 -0.060 RESID 112 (Q): 1.485 0.012 ----- 0.382 0.469 -0.243 RESID 113 (K): 0.815 -0.070 ----- 0.396 -0.151 0.599 RESID 114 (A): -0.883 -0.109 0.257 0.324 0.943 -0.251 RESID 115 (G): 23.665 ----- 0.685 0.030 ----- 0.329 RESID 116 (M): -0.148 -0.465 -1.062 2.799 1.050 -0.039 RESID 117 (S): 0.195 -0.182 -0.626 0.161 0.512 -0.020 RESID 118 (A): -5.085 -0.103 -9.011 0.580 -0.937 -0.088 RESID 119 (E): -0.154 0.012 -9.190 0.654 -0.140 0.035 RESID 120 (Q): 3.842 -0.365 0.079 1.600 -0.080 0.050 RESID 121 (I): -0.994 -0.102 ----- 0.352 0.323 0.158 RESID 122 (E): 1.908 -0.260 0.316 1.131 0.037 -0.356 RESID 123 (Y): -0.396 -0.217 0.280 0.414 -0.748 0.027 RESID 124 (V): 2.884 -0.321 -7.078 0.582 0.359 -0.478 RESID 125 (K): 1.274 -0.639 ----- 0.799 0.325 0.066 RESID 126 (A): -2.345 -0.134 0.210 -0.911 0.126 -0.063 RESID 127 (N): -2.343 -0.047 -1.578 0.975 1.801 -0.549 RESID 128 (L): -0.322 -0.248 ----- 1.242 -0.313 -0.276 RESID 129 (P): ----- -0.230 1.030 0.168 -0.664 ----- RESID 130 (Q): 1.137 -0.697 ----- 0.277 1.658 -0.036 RESID 131 (K): 2.686 -0.286 0.934 1.084 0.402 0.356 RESID 132 (G): 13.660 ----- ----- ----- ----- -0.176 RESID 133 (D): ----- ----- ----- 0.608 0.996 ----- RESID 134 (G): -3.838 ----- ----- -0.909 ----- -0.789 RESID 135 (Y): ----- -0.499 0.737 1.636 0.966 ----- RESID 136 (D): -2.112 -0.072 -1.915 -0.571 0.410 -0.032 RESID 137 (Y): -1.323 -0.334 0.246 0.481 0.943 -0.607 RESID 138 (A): 1.497 -0.202 ----- 0.297 0.606 -0.552 RESID 139 (A): -2.521 -0.034 ----- -1.705 0.500 -0.313 RESID 140 (W): -0.403 -0.276 -8.000 -2.147 0.635 0.003 RESID 141 (V): 3.081 0.244 -0.119 -2.009 0.996 -0.335 RESID 142 (K): 4.504 -0.142 ----- -1.355 -0.956 -0.251 RESID 143 (T): 0.762 -0.292 ----- -0.549 -1.559 -0.190 DATA CS_STAT_INFO N RMS: 3.542 ppm Count: 135 Average Difference: -0.483 +/- 3.522 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 145 Average Difference: 0.120 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 3.227 ppm Count: 104 Average Difference: 0.961 +/- 3.095 ppm DATA CS_STAT_INFO CA RMS: 1.181 ppm Count: 141 Average Difference: -0.074 +/- 1.183 ppm DATA CS_STAT_INFO CB RMS: 1.251 ppm Count: 129 Average Difference: 0.062 +/- 1.255 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 135 Average Difference: 0.091 +/- 0.557 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 172.992 5.908 RESID 2 (S): CA 57.200 57.200 57.724 -0.524 RESID 3 (S): N 121.400 121.400 115.659 5.741 RESID 3 (S): C 174.700 174.700 172.903 1.797 RESID 3 (S): CA 54.500 54.500 57.814 -3.314 RESID 3 (S): CB 63.800 63.800 64.278 -0.478 RESID 3 (S): H 7.600 7.600 8.388 -0.788 RESID 4 (S): N 118.232 118.232 117.417 0.815 RESID 4 (S): HA 4.352 4.352 4.574 -0.222 RESID 4 (S): C 175.000 175.000 174.901 0.099 RESID 4 (S): CA 58.739 58.739 58.039 0.700 RESID 4 (S): CB 63.735 63.735 63.895 -0.160 RESID 4 (S): H 8.245 8.245 8.453 -0.208 RESID 5 (G): N 111.015 111.015 108.078 2.937 RESID 5 (G): C 175.900 175.900 173.904 1.996 RESID 5 (G): CA 45.178 45.178 44.603 0.575 RESID 5 (G): H 8.282 8.282 8.282 -0.000 RESID 6 (V): N 119.582 119.582 119.683 -0.101 RESID 6 (V): HA 4.336 4.336 4.239 0.097 RESID 6 (V): CA 61.360 61.360 61.602 -0.242 RESID 6 (V): CB 33.324 33.324 33.983 -0.659 RESID 6 (V): H 7.829 7.829 7.964 -0.135 RESID 7 (T): N 118.152 118.152 120.417 -2.265 RESID 7 (T): HA 4.319 4.319 4.424 -0.105 RESID 7 (T): CA 61.162 61.162 61.130 0.032 RESID 7 (T): CB 71.098 71.098 70.460 0.638 RESID 7 (T): H 8.366 8.366 8.079 0.287 RESID 8 (A): N 124.443 124.443 127.355 -2.912 RESID 8 (A): HA 4.013 4.013 4.174 -0.161 RESID 8 (A): CA 55.321 55.321 54.650 0.671 RESID 8 (A): CB 17.954 17.954 18.802 -0.848 RESID 8 (A): H 8.796 8.796 8.813 -0.017 RESID 9 (E): N 118.606 118.606 119.063 -0.457 RESID 9 (E): HA 3.922 3.922 3.985 -0.063 RESID 9 (E): C 169.300 169.300 178.928 -9.628 RESID 9 (E): CA 60.093 60.093 59.569 0.524 RESID 9 (E): CB 28.933 28.933 28.823 0.110 RESID 9 (E): H 8.646 8.646 8.246 0.400 RESID 10 (Q): N 121.225 121.225 119.733 1.492 RESID 10 (Q): HA 3.693 3.693 4.105 -0.412 RESID 10 (Q): C 177.800 177.800 178.404 -0.604 RESID 10 (Q): CA 58.328 58.328 58.950 -0.622 RESID 10 (Q): CB 28.672 28.672 28.833 -0.161 RESID 10 (Q): H 7.685 7.685 8.226 -0.541 RESID 11 (M): N 118.608 118.608 116.670 1.938 RESID 11 (M): HA 4.312 4.312 4.625 -0.313 RESID 11 (M): C 178.800 178.800 178.639 0.161 RESID 11 (M): CA 57.764 57.764 57.680 0.084 RESID 11 (M): CB 30.911 30.911 31.647 -0.736 RESID 11 (M): H 8.346 8.346 8.164 0.182 RESID 12 (Q): N 118.886 118.886 118.291 0.595 RESID 12 (Q): HA 4.054 4.054 4.127 -0.073 RESID 12 (Q): C 178.500 178.500 178.414 0.086 RESID 12 (Q): CA 58.776 58.776 58.768 0.008 RESID 12 (Q): CB 28.168 28.168 29.160 -0.992 RESID 12 (Q): H 7.737 7.737 7.958 -0.221 RESID 13 (E): N 121.503 121.503 121.114 0.389 RESID 13 (E): HA 4.057 4.057 4.162 -0.105 RESID 13 (E): C 170.100 170.100 178.609 -8.509 RESID 13 (E): CA 59.477 59.477 58.373 1.104 RESID 13 (E): CB 29.118 29.118 29.398 -0.280 RESID 13 (E): H 7.614 7.614 8.050 -0.436 RESID 14 (F): N 119.656 119.656 121.149 -1.493 RESID 14 (F): HA 5.120 5.120 4.576 0.544 RESID 14 (F): C 178.400 178.400 177.275 1.125 RESID 14 (F): CA 57.878 57.878 60.254 -2.376 RESID 14 (F): CB 37.830 37.830 39.005 -1.175 RESID 14 (F): H 8.661 8.661 8.697 -0.036 RESID 15 (K): N 121.752 121.752 119.266 2.486 RESID 15 (K): HA 4.030 4.030 1.855 2.175 RESID 15 (K): C 177.600 177.600 177.706 -0.106 RESID 15 (K): CA 59.095 59.095 58.916 0.179 RESID 15 (K): CB 32.008 32.008 31.651 0.357 RESID 15 (K): H 8.620 8.620 7.234 1.386 RESID 16 (Q): N 117.648 117.648 117.809 -0.161 RESID 16 (Q): HA 4.132 4.132 3.998 0.134 RESID 16 (Q): C 169.500 169.500 178.533 -9.033 RESID 16 (Q): CA 59.172 59.172 57.926 1.246 RESID 16 (Q): CB 28.548 28.548 28.406 0.142 RESID 16 (Q): H 7.994 7.994 7.771 0.223 RESID 17 (S): N 115.990 115.990 117.223 -1.233 RESID 17 (S): HA 4.353 4.353 4.454 -0.101 RESID 17 (S): C 175.100 175.100 177.160 -2.060 RESID 17 (S): CA 61.404 61.404 61.792 -0.388 RESID 17 (S): CB 62.851 62.851 63.255 -0.404 RESID 17 (S): H 8.238 8.238 8.324 -0.086 RESID 18 (F): N 124.236 124.236 121.244 2.992 RESID 18 (F): HA 3.626 3.626 4.743 -1.117 RESID 18 (F): C 177.400 177.400 176.967 0.433 RESID 18 (F): CA 62.408 62.408 58.848 3.560 RESID 18 (F): CB 40.164 40.164 37.733 2.432 RESID 18 (F): H 8.605 8.605 7.934 0.671 RESID 19 (D): N 116.393 116.393 122.618 -6.225 RESID 19 (D): HA 4.297 4.297 4.564 -0.267 RESID 19 (D): C 178.900 178.900 177.562 1.338 RESID 19 (D): CA 57.151 57.151 57.229 -0.078 RESID 19 (D): CB 40.100 40.100 41.167 -1.067 RESID 19 (D): H 8.539 8.539 7.944 0.595 RESID 20 (A): N 121.291 121.291 119.876 1.415 RESID 20 (A): HA 3.865 3.865 4.032 -0.167 RESID 20 (A): C 169.300 169.300 178.408 -9.108 RESID 20 (A): CA 54.443 54.443 53.954 0.489 RESID 20 (A): CB 17.830 17.830 18.712 -0.882 RESID 20 (A): H 7.600 7.600 8.117 -0.517 RESID 21 (F): N 114.007 114.007 116.248 -2.241 RESID 21 (F): HA 4.287 4.287 4.513 -0.226 RESID 21 (F): C 175.000 175.000 176.732 -1.732 RESID 21 (F): CA 59.469 59.469 59.773 -0.304 RESID 21 (F): CB 39.508 39.508 40.608 -1.101 RESID 21 (F): H 7.308 7.308 7.559 -0.251 RESID 22 (D): N 122.514 122.514 121.040 1.474 RESID 22 (D): HA 4.402 4.402 4.860 -0.458 RESID 22 (D): C 177.500 177.500 176.894 0.606 RESID 22 (D): CA 52.146 52.146 54.517 -2.371 RESID 22 (D): CB 38.170 38.170 42.875 -4.705 RESID 22 (D): H 7.356 7.356 8.395 -1.039 RESID 23 (G): N 111.760 111.760 108.444 3.316 RESID 23 (G): C 174.300 174.300 174.759 -0.459 RESID 23 (G): CA 47.327 47.327 45.316 2.011 RESID 23 (G): H 7.578 7.578 8.626 -1.048 RESID 24 (N): N 113.459 113.459 118.499 -5.040 RESID 24 (N): HA 4.578 4.578 4.931 -0.353 RESID 24 (N): C 175.100 175.100 175.196 -0.096 RESID 24 (N): CA 50.900 50.900 53.566 -2.666 RESID 24 (N): CB 36.737 36.737 39.959 -3.222 RESID 24 (N): H 7.506 7.506 8.927 -1.421 RESID 25 (H): N 115.226 115.226 116.407 -1.181 RESID 25 (H): HA 4.194 4.194 4.283 -0.089 RESID 25 (H): C 174.100 174.100 174.520 -0.420 RESID 25 (H): CA 56.193 56.193 56.740 -0.547 RESID 25 (H): CB 26.312 26.312 27.921 -1.609 RESID 25 (H): H 7.567 7.567 8.406 -0.839 RESID 26 (D): N 118.449 118.449 117.052 1.397 RESID 26 (D): HA 4.650 4.650 4.465 0.185 RESID 26 (D): CA 53.145 53.145 53.988 -0.843 RESID 26 (D): CB 40.831 40.831 40.121 0.710 RESID 26 (D): H 8.209 8.209 8.024 0.185 RESID 27 (G): N 113.412 113.412 106.340 7.072 RESID 27 (G): C 172.600 172.600 172.412 0.188 RESID 27 (G): CA 45.746 45.746 44.418 1.328 RESID 27 (G): H 10.418 10.418 8.103 2.315 RESID 28 (I): N 117.354 117.354 114.077 3.277 RESID 28 (I): HA 4.773 4.773 4.444 0.329 RESID 28 (I): C 175.500 175.500 172.775 2.725 RESID 28 (I): CA 58.674 58.674 58.719 -0.045 RESID 28 (I): CB 42.992 42.992 41.593 1.399 RESID 28 (I): H 7.656 7.656 6.675 0.981 RESID 29 (L): N 126.371 126.371 119.755 6.616 RESID 29 (L): HA 5.405 5.405 5.171 0.234 RESID 29 (L): C 176.000 176.000 174.838 1.162 RESID 29 (L): CA 52.435 52.435 53.206 -0.771 RESID 29 (L): CB 41.776 41.776 47.084 -5.308 RESID 29 (L): H 8.920 8.920 8.757 0.163 RESID 30 (D): N 125.973 125.973 123.754 2.219 RESID 30 (D): HA 4.658 4.658 4.752 -0.094 RESID 30 (D): C 174.700 174.700 176.682 -1.982 RESID 30 (D): CA 52.633 52.633 53.373 -0.740 RESID 30 (D): CB 40.606 40.606 43.826 -3.220 RESID 30 (D): H 9.230 9.230 9.343 -0.113 RESID 31 (K): N 116.128 116.128 122.827 -6.699 RESID 31 (K): HA 3.583 3.583 4.149 -0.566 RESID 31 (K): C 170.100 170.100 178.770 -8.670 RESID 31 (K): CA 60.769 60.769 59.479 1.290 RESID 31 (K): CB 33.070 33.070 32.333 0.737 RESID 31 (K): H 8.140 8.140 8.546 -0.406 RESID 32 (L): N 120.781 120.781 118.300 2.481 RESID 32 (L): HA 4.126 4.126 4.011 0.115 RESID 32 (L): C 177.500 177.500 179.330 -1.830 RESID 32 (L): CA 57.668 57.668 58.714 -1.046 RESID 32 (L): CB 41.405 41.405 41.853 -0.448 RESID 32 (L): H 8.005 8.005 8.772 -0.767 RESID 33 (E): N 124.356 124.356 117.544 6.812 RESID 33 (E): HA 4.113 4.113 4.245 -0.132 RESID 33 (E): CA 59.037 59.037 57.589 1.448 RESID 33 (E): CB 31.189 31.189 29.205 1.984 RESID 33 (E): H 8.790 8.790 8.161 0.629 RESID 34 (F): N 118.327 118.327 122.975 -4.648 RESID 34 (F): HA 4.300 4.300 4.107 0.193 RESID 34 (F): C 176.500 176.500 176.676 -0.176 RESID 34 (F): CA 59.766 59.766 61.049 -1.283 RESID 34 (F): CB 36.975 36.975 39.089 -2.114 RESID 34 (F): H 9.487 9.487 8.591 0.896 RESID 35 (R): N 121.806 121.806 119.626 2.180 RESID 35 (R): HA 3.118 3.118 3.525 -0.407 RESID 35 (R): C 178.700 178.700 177.654 1.046 RESID 35 (R): CA 59.739 59.739 60.743 -1.004 RESID 35 (R): CB 29.600 29.600 30.171 -0.571 RESID 35 (R): H 7.099 7.099 8.424 -1.325 RESID 36 (S): N 115.789 115.789 115.829 -0.040 RESID 36 (S): HA 3.957 3.957 4.010 -0.053 RESID 36 (S): CA 61.673 61.673 61.704 -0.031 RESID 36 (S): CB 62.650 62.650 62.776 -0.126 RESID 36 (S): H 7.690 7.690 7.387 0.303 RESID 37 (C): N 123.683 123.683 121.040 2.643 RESID 37 (C): HA 2.067 2.067 2.427 -0.360 RESID 37 (C): CA 61.148 61.148 63.181 -2.033 RESID 37 (C): CB 26.027 26.027 27.096 -1.069 RESID 37 (C): H 7.528 7.528 7.934 -0.406 RESID 38 (L): N 117.642 117.642 118.819 -1.177 RESID 38 (L): HA 3.701 3.701 3.761 -0.060 RESID 38 (L): C 170.300 170.300 178.810 -8.510 RESID 38 (L): CA 58.198 58.198 57.342 0.856 RESID 38 (L): CB 41.143 41.143 40.604 0.539 RESID 38 (L): H 7.901 7.901 7.724 0.177 RESID 39 (S): N 115.268 115.268 116.008 -0.740 RESID 39 (S): HA 4.118 4.118 4.707 -0.589 RESID 39 (S): C 178.300 178.300 177.862 0.438 RESID 39 (S): CA 61.488 61.488 61.495 -0.007 RESID 39 (S): CB 62.551 62.551 62.804 -0.253 RESID 39 (S): H 8.344 8.344 8.264 0.080 RESID 40 (S): N 119.842 119.842 117.677 2.165 RESID 40 (S): HA 4.253 4.253 4.374 -0.121 RESID 40 (S): C 175.800 175.800 175.792 0.008 RESID 40 (S): CA 61.687 61.687 60.498 1.190 RESID 40 (S): CB 63.050 63.050 63.180 -0.130 RESID 40 (S): H 7.900 7.900 8.045 -0.145 RESID 41 (M): N 117.799 117.799 119.358 -1.559 RESID 41 (M): HA 4.427 4.427 4.434 -0.007 RESID 41 (M): C 176.200 176.200 176.105 0.095 RESID 41 (M): CA 56.154 56.154 55.957 0.197 RESID 41 (M): CB 34.320 34.320 33.646 0.674 RESID 41 (M): H 7.364 7.364 7.714 -0.350 RESID 42 (G): N 107.942 107.942 107.166 0.776 RESID 42 (G): C 175.100 175.100 174.337 0.763 RESID 42 (G): CA 46.107 46.107 45.667 0.440 RESID 42 (G): H 7.741 7.741 7.765 -0.024 RESID 43 (L): N 118.548 118.548 119.867 -1.319 RESID 43 (L): HA 4.192 4.192 4.620 -0.428 RESID 43 (L): C 176.200 176.200 177.316 -1.116 RESID 43 (L): CA 55.772 55.772 56.048 -0.276 RESID 43 (L): CB 43.192 43.192 43.325 -0.133 RESID 43 (L): H 7.721 7.721 8.189 -0.468 RESID 44 (I): N 112.479 112.479 111.902 0.577 RESID 44 (I): HA 4.327 4.327 4.861 -0.534 RESID 44 (I): C 174.200 174.200 173.728 0.472 RESID 44 (I): CA 58.969 58.969 59.134 -0.165 RESID 44 (I): CB 41.218 41.218 42.393 -1.175 RESID 44 (I): H 7.024 7.024 7.760 -0.736 RESID 45 (D): N 123.389 123.389 120.109 3.280 RESID 45 (D): HA 4.513 4.513 4.999 -0.486 RESID 45 (D): C 176.000 176.000 175.913 0.087 RESID 45 (D): CA 54.284 54.284 52.528 1.756 RESID 45 (D): CB 41.201 41.201 45.237 -4.036 RESID 45 (D): H 8.424 8.424 9.385 -0.961 RESID 46 (I): N 121.098 121.098 123.267 -2.169 RESID 46 (I): HA 3.875 3.875 4.073 -0.198 RESID 46 (I): C 175.500 175.500 175.622 -0.122 RESID 46 (I): CA 61.644 61.644 61.459 0.185 RESID 46 (I): CB 38.912 38.912 37.755 1.157 RESID 46 (I): H 7.972 7.972 8.458 -0.486 RESID 47 (D): N 123.479 123.479 122.636 0.843 RESID 47 (D): HA 4.530 4.530 4.277 0.253 RESID 47 (D): C 176.000 176.000 176.441 -0.441 RESID 47 (D): CA 53.801 53.801 56.851 -3.050 RESID 47 (D): CB 41.216 41.216 40.733 0.484 RESID 47 (D): H 8.138 8.138 8.365 -0.227 RESID 48 (F): N 122.260 122.260 119.577 2.683 RESID 48 (F): HA 4.534 4.534 4.685 -0.151 RESID 48 (F): C 176.400 176.400 175.239 1.161 RESID 48 (F): CA 58.067 58.067 57.127 0.941 RESID 48 (F): CB 39.188 39.188 38.404 0.784 RESID 48 (F): H 8.174 8.174 7.660 0.514 RESID 49 (T): N 115.040 115.040 119.398 -4.358 RESID 49 (T): HA 4.188 4.188 4.586 -0.398 RESID 49 (T): C 175.500 175.500 174.931 0.569 RESID 49 (T): CA 62.578 62.578 63.911 -1.333 RESID 49 (T): CB 69.866 69.866 69.379 0.487 RESID 49 (T): H 8.251 8.251 8.033 0.218 RESID 50 (G): N 111.084 111.084 115.112 -4.028 RESID 50 (G): CA 45.502 45.502 45.320 0.182 RESID 50 (G): H 7.848 7.848 8.282 -0.434 RESID 51 (G): N 109.185 109.185 109.501 -0.316 RESID 51 (G): CA 45.027 45.027 46.211 -1.184 RESID 51 (G): H 8.053 8.053 8.384 -0.331 RESID 52 (E): N 121.293 121.293 118.593 2.700 RESID 52 (E): HA 4.180 4.180 4.430 -0.250 RESID 52 (E): C 176.300 176.300 175.420 0.880 RESID 52 (E): CA 56.886 56.886 56.316 0.571 RESID 52 (E): CB 30.180 30.180 31.104 -0.924 RESID 52 (E): H 8.283 8.283 8.411 -0.128 RESID 53 (D): N 123.950 123.950 118.890 5.060 RESID 53 (D): HA 4.619 4.619 5.201 -0.582 RESID 53 (D): C 176.200 176.200 175.188 1.012 RESID 53 (D): CA 54.205 54.205 53.568 0.637 RESID 53 (D): CB 41.734 41.734 43.844 -2.110 RESID 53 (D): H 8.653 8.653 7.580 1.073 RESID 54 (A): N 125.053 125.053 126.957 -1.904 RESID 54 (A): HA 4.090 4.090 4.308 -0.218 RESID 54 (A): C 170.500 170.500 179.025 -8.525 RESID 54 (A): CA 55.025 55.025 53.893 1.132 RESID 54 (A): CB 18.681 18.681 20.095 -1.414 RESID 54 (A): H 8.274 8.274 9.161 -0.887 RESID 55 (Q): N 119.004 119.004 119.358 -0.354 RESID 55 (Q): HA 4.059 4.059 4.007 0.052 RESID 55 (Q): C 178.700 178.700 178.313 0.387 RESID 55 (Q): CA 58.824 58.824 59.019 -0.195 RESID 55 (Q): CB 28.216 28.216 28.897 -0.681 RESID 55 (Q): H 8.223 8.223 8.708 -0.485 RESID 56 (Y): N 120.546 120.546 120.161 0.385 RESID 56 (Y): HA 4.151 4.151 4.238 -0.087 RESID 56 (Y): C 176.600 176.600 177.149 -0.549 RESID 56 (Y): CA 60.802 60.802 59.224 1.578 RESID 56 (Y): CB 37.560 37.560 38.257 -0.697 RESID 56 (Y): H 8.210 8.210 8.957 -0.747 RESID 57 (D): N 119.988 119.988 120.531 -0.543 RESID 57 (D): HA 3.835 3.835 4.095 -0.260 RESID 57 (D): C 178.100 178.100 178.253 -0.153 RESID 57 (D): CA 58.013 58.013 58.444 -0.431 RESID 57 (D): CB 40.070 40.070 40.122 -0.052 RESID 57 (D): H 8.399 8.399 7.902 0.497 RESID 58 (A): N 120.051 120.051 121.566 -1.515 RESID 58 (A): HA 4.055 4.055 4.201 -0.146 RESID 58 (A): C 170.300 170.300 179.199 -8.899 RESID 58 (A): CA 55.069 55.069 54.928 0.141 RESID 58 (A): CB 17.960 17.960 18.538 -0.578 RESID 58 (A): H 7.311 7.311 8.091 -0.780 RESID 59 (I): N 120.713 120.713 118.278 2.435 RESID 59 (I): HA 3.673 3.673 3.879 -0.206 RESID 59 (I): C 177.900 177.900 177.626 0.274 RESID 59 (I): CA 65.433 65.433 64.355 1.078 RESID 59 (I): CB 38.891 38.891 38.335 0.556 RESID 59 (I): H 7.491 7.491 7.402 0.089 RESID 60 (Y): N 120.054 120.054 121.281 -1.227 RESID 60 (Y): HA 3.616 3.616 4.175 -0.559 RESID 60 (Y): C 178.300 178.300 177.097 1.203 RESID 60 (Y): CA 62.789 62.789 61.627 1.162 RESID 60 (Y): CB 37.908 37.908 38.190 -0.282 RESID 60 (Y): H 8.579 8.579 9.083 -0.504 RESID 61 (N): N 118.196 118.196 116.739 1.457 RESID 61 (N): HA 4.069 4.069 4.324 -0.255 RESID 61 (N): C 177.400 177.400 176.174 1.226 RESID 61 (N): CA 56.137 56.137 55.948 0.189 RESID 61 (N): CB 37.892 37.892 38.707 -0.815 RESID 61 (N): H 8.423 8.423 8.291 0.132 RESID 62 (N): N 119.601 119.601 116.188 3.413 RESID 62 (N): HA 4.386 4.386 4.625 -0.239 RESID 62 (N): CA 55.792 55.792 54.952 0.840 RESID 62 (N): CB 38.785 38.785 39.538 -0.753 RESID 62 (N): H 7.842 7.842 7.653 0.189 RESID 63 (V): N 119.736 119.736 119.012 0.724 RESID 63 (V): HA 3.578 3.578 3.996 -0.418 RESID 63 (V): CA 65.435 65.435 64.683 0.752 RESID 63 (V): CB 31.940 31.940 32.679 -0.739 RESID 63 (V): H 8.236 8.236 8.125 0.111 RESID 64 (T): N 106.873 106.873 112.454 -5.581 RESID 64 (T): HA 3.741 3.741 4.755 -1.014 RESID 64 (T): C 176.700 176.700 174.183 2.517 RESID 64 (T): CA 63.553 63.553 61.177 2.376 RESID 64 (T): CB 69.964 69.964 69.359 0.605 RESID 64 (T): H 7.489 7.489 7.792 -0.303 RESID 65 (K): N 117.048 117.048 123.960 -6.912 RESID 65 (K): HA 3.834 3.834 4.525 -0.691 RESID 65 (K): C 176.900 176.900 175.929 0.971 RESID 65 (K): CA 57.080 57.080 54.837 2.244 RESID 65 (K): CB 30.114 30.114 32.387 -2.273 RESID 65 (K): H 7.486 7.486 9.342 -1.856 RESID 66 (G): N 105.864 105.864 106.894 -1.030 RESID 66 (G): C 175.300 175.300 173.902 1.398 RESID 66 (G): CA 45.113 45.113 45.287 -0.174 RESID 66 (G): H 7.916 7.916 8.112 -0.196 RESID 67 (E): N 120.432 120.432 121.214 -0.782 RESID 67 (E): HA 4.199 4.199 4.343 -0.144 RESID 67 (E): C 175.900 175.900 175.114 0.786 RESID 67 (E): CA 56.148 56.148 55.521 0.627 RESID 67 (E): CB 30.096 30.096 30.538 -0.442 RESID 67 (E): H 7.497 7.497 8.043 -0.546 RESID 68 (N): N 119.053 119.053 118.892 0.161 RESID 68 (N): HA 4.684 4.684 4.845 -0.161 RESID 68 (N): C 174.600 174.600 174.766 -0.166 RESID 68 (N): CA 53.020 53.020 52.043 0.977 RESID 68 (N): CB 37.355 37.355 39.636 -2.281 RESID 68 (N): H 8.575 8.575 8.551 0.024 RESID 69 (G): N 110.097 110.097 113.080 -2.983 RESID 69 (G): C 171.800 171.800 172.873 -1.073 RESID 69 (G): CA 43.903 43.903 44.639 -0.736 RESID 69 (G): H 7.195 7.195 8.230 -1.035 RESID 70 (V): N 121.816 121.816 116.880 4.936 RESID 70 (V): HA 3.542 3.542 4.390 -0.848 RESID 70 (V): C 175.200 175.200 174.704 0.496 RESID 70 (V): CA 62.807 62.807 60.138 2.669 RESID 70 (V): CB 32.625 32.625 30.199 2.426 RESID 70 (V): H 9.166 9.166 8.160 1.006 RESID 71 (S): N 124.469 124.469 121.756 2.713 RESID 71 (S): HA 4.719 4.719 4.649 0.070 RESID 71 (S): C 174.700 174.700 175.389 -0.689 RESID 71 (S): CA 56.645 56.645 56.796 -0.151 RESID 71 (S): CB 65.072 65.072 64.688 0.384 RESID 71 (S): H 8.748 8.748 7.731 1.017 RESID 72 (F): N 123.011 123.011 117.767 5.244 RESID 72 (F): HA 3.637 3.637 4.593 -0.956 RESID 72 (F): C 176.800 176.800 175.938 0.862 RESID 72 (F): CA 61.722 61.722 59.423 2.299 RESID 72 (F): CB 38.009 38.009 38.334 -0.325 RESID 72 (F): H 9.167 9.167 8.907 0.260 RESID 73 (D): N 116.787 116.787 118.545 -1.758 RESID 73 (D): HA 3.941 3.941 4.338 -0.397 RESID 73 (D): C 178.900 178.900 178.259 0.641 RESID 73 (D): CA 57.564 57.564 55.716 1.848 RESID 73 (D): CB 40.400 40.400 40.114 0.286 RESID 73 (D): H 8.256 8.256 7.057 1.199 RESID 74 (N): N 119.445 119.445 119.244 0.201 RESID 74 (N): HA 4.452 4.452 4.347 0.105 RESID 74 (N): C 177.600 177.600 177.296 0.304 RESID 74 (N): CA 55.282 55.282 56.407 -1.125 RESID 74 (N): CB 37.071 37.071 38.371 -1.300 RESID 74 (N): H 7.566 7.566 8.132 -0.566 RESID 75 (Y): N 125.730 125.730 121.587 4.143 RESID 75 (Y): HA 3.835 3.835 4.185 -0.350 RESID 75 (Y): C 176.200 176.200 177.673 -1.473 RESID 75 (Y): CA 62.040 62.040 61.814 0.226 RESID 75 (Y): CB 38.956 38.956 38.524 0.432 RESID 75 (Y): H 8.566 8.566 8.558 0.008 RESID 76 (V): N 119.563 119.563 120.182 -0.619 RESID 76 (V): HA 2.514 2.514 3.474 -0.960 RESID 76 (V): C 177.100 177.100 178.145 -1.045 RESID 76 (V): CA 66.698 66.698 66.956 -0.258 RESID 76 (V): CB 31.477 31.477 31.454 0.023 RESID 76 (V): H 8.183 8.183 7.904 0.279 RESID 77 (Q): N 116.604 116.604 119.454 -2.850 RESID 77 (Q): HA 3.666 3.666 3.917 -0.251 RESID 77 (Q): C 177.700 177.700 178.084 -0.384 RESID 77 (Q): CA 58.942 58.942 59.183 -0.241 RESID 77 (Q): CB 28.026 28.026 28.551 -0.525 RESID 77 (Q): H 7.252 7.252 8.576 -1.324 RESID 78 (Y): N 119.637 119.637 121.231 -1.594 RESID 78 (Y): HA 4.089 4.089 4.193 -0.104 RESID 78 (Y): C 177.300 177.300 177.748 -0.448 RESID 78 (Y): CA 61.104 61.104 61.233 -0.129 RESID 78 (Y): CB 38.676 38.676 38.415 0.261 RESID 78 (Y): H 7.546 7.546 7.955 -0.408 RESID 79 (M): N 117.108 117.108 117.982 -0.874 RESID 79 (M): HA 3.733 3.733 3.859 -0.126 RESID 79 (M): C 169.500 169.500 178.057 -8.557 RESID 79 (M): CA 55.881 55.881 58.539 -2.658 RESID 79 (M): CB 31.061 31.061 33.112 -2.051 RESID 79 (M): H 8.167 8.167 8.304 -0.137 RESID 80 (K): N 120.568 120.568 118.879 1.689 RESID 80 (K): HA 3.958 3.958 4.077 -0.119 RESID 80 (K): C 178.100 178.100 178.639 -0.539 RESID 80 (K): CA 58.844 58.844 59.486 -0.642 RESID 80 (K): CB 32.027 32.027 32.002 0.025 RESID 80 (K): H 8.287 8.287 8.675 -0.388 RESID 81 (E): N 119.434 119.434 118.634 0.800 RESID 81 (E): HA 3.987 3.987 4.141 -0.154 RESID 81 (E): C 178.400 178.400 178.015 0.385 RESID 81 (E): CA 58.205 58.205 58.430 -0.225 RESID 81 (E): CB 29.297 29.297 29.146 0.151 RESID 81 (E): H 7.466 7.466 8.325 -0.859 RESID 82 (K): N 119.075 119.075 117.803 1.272 RESID 82 (K): HA 3.944 3.944 4.079 -0.135 RESID 82 (K): CA 56.567 56.567 57.310 -0.743 RESID 82 (K): CB 31.055 31.055 32.548 -1.493 RESID 82 (K): H 7.665 7.665 7.401 0.264 RESID 83 (N): N 118.984 118.984 118.370 0.614 RESID 83 (N): HA 4.533 4.533 4.425 0.108 RESID 83 (N): C 177.400 177.400 177.543 -0.143 RESID 83 (N): CA 54.286 54.286 56.332 -2.046 RESID 83 (N): CB 39.094 39.094 38.460 0.634 RESID 83 (N): H 7.873 7.873 7.883 -0.010 RESID 84 (D): N 121.016 121.016 118.445 2.571 RESID 84 (D): HA 4.482 4.482 4.496 -0.014 RESID 84 (D): CA 54.956 54.956 56.230 -1.274 RESID 84 (D): CB 40.994 40.994 40.416 0.577 RESID 84 (D): H 7.934 7.934 8.394 -0.460 RESID 85 (E): N 120.466 120.466 118.358 2.108 RESID 85 (E): HA 4.107 4.107 4.225 -0.118 RESID 85 (E): CA 56.722 56.722 57.246 -0.524 RESID 85 (E): CB 30.231 30.231 30.301 -0.070 RESID 85 (E): H 7.866 7.866 8.213 -0.347 RESID 86 (N): N 120.117 120.117 118.557 1.560 RESID 86 (N): HA 4.752 4.752 5.071 -0.319 RESID 86 (N): CA 51.239 51.239 51.017 0.222 RESID 86 (N): CB 38.680 38.680 39.084 -0.404 RESID 86 (N): H 8.025 8.025 7.709 0.316 RESID 87 (P): HA 4.358 4.358 4.426 -0.068 RESID 87 (P): CA 62.726 62.726 62.911 -0.185 RESID 87 (P): CB 31.865 31.865 32.369 -0.504 RESID 88 (S): N 117.728 117.728 114.367 3.361 RESID 88 (S): CA 56.104 56.104 56.330 -0.226 RESID 88 (S): CB 63.529 63.529 62.429 1.100 RESID 88 (S): H 8.127 8.127 9.036 -0.909 RESID 89 (P): HA 4.118 4.118 4.381 -0.263 RESID 89 (P): C 178.100 178.100 176.867 1.233 RESID 89 (P): CA 65.267 65.267 63.395 1.872 RESID 89 (P): CB 31.768 31.768 30.052 1.716 RESID 90 (E): N 118.598 118.598 121.168 -2.570 RESID 90 (E): HA 4.013 4.013 4.038 -0.025 RESID 90 (E): C 178.500 178.500 179.011 -0.511 RESID 90 (E): CA 59.204 59.204 59.530 -0.326 RESID 90 (E): CB 29.188 29.188 28.904 0.284 RESID 90 (E): H 8.457 8.457 8.740 -0.283 RESID 91 (Q): N 120.629 120.629 119.083 1.546 RESID 91 (Q): HA 4.060 4.060 4.377 -0.317 RESID 91 (Q): C 178.200 178.200 178.287 -0.087 RESID 91 (Q): CA 57.928 57.928 58.256 -0.328 RESID 91 (Q): CB 28.938 28.938 28.320 0.618 RESID 91 (Q): H 7.823 7.823 8.338 -0.515 RESID 92 (L): N 120.262 120.262 119.198 1.064 RESID 92 (L): HA 3.701 3.701 4.153 -0.452 RESID 92 (L): C 177.700 177.700 177.318 0.382 RESID 92 (L): CA 57.184 57.184 57.329 -0.145 RESID 92 (L): CB 41.137 41.137 41.830 -0.693 RESID 92 (L): H 7.962 7.962 7.910 0.052 RESID 93 (N): N 117.378 117.378 116.079 1.299 RESID 93 (N): HA 4.401 4.401 5.115 -0.714 RESID 93 (N): C 177.600 177.600 176.920 0.680 RESID 93 (N): CA 56.630 56.630 55.655 0.975 RESID 93 (N): CB 38.732 38.732 38.822 -0.090 RESID 93 (N): H 8.258 8.258 8.326 -0.068 RESID 94 (E): N 120.196 120.196 122.079 -1.883 RESID 94 (E): HA 4.032 4.032 4.332 -0.300 RESID 94 (E): C 178.800 178.800 178.780 0.020 RESID 94 (E): CA 59.097 59.097 58.793 0.304 RESID 94 (E): CB 29.446 29.446 30.239 -0.793 RESID 94 (E): H 7.732 7.732 7.771 -0.039 RESID 95 (I): N 120.690 120.690 120.981 -0.291 RESID 95 (I): HA 3.746 3.746 3.855 -0.109 RESID 95 (I): C 178.500 178.500 178.032 0.468 RESID 95 (I): CA 64.361 64.361 63.871 0.490 RESID 95 (I): CB 38.351 38.351 38.285 0.066 RESID 95 (I): H 7.655 7.655 8.073 -0.418 RESID 96 (F): N 119.593 119.593 118.631 0.962 RESID 96 (F): HA 4.208 4.208 4.070 0.138 RESID 96 (F): C 177.500 177.500 176.395 1.105 RESID 96 (F): CA 58.841 58.841 60.322 -1.481 RESID 96 (F): CB 37.592 37.592 38.789 -1.197 RESID 96 (F): H 8.372 8.372 8.028 0.344 RESID 97 (S): N 113.979 113.979 112.181 1.798 RESID 97 (S): HA 4.131 4.131 4.060 0.071 RESID 97 (S): C 175.900 175.900 175.845 0.055 RESID 97 (S): CA 61.348 61.348 60.751 0.597 RESID 97 (S): CB 63.133 63.133 63.668 -0.535 RESID 97 (S): H 8.066 8.066 8.060 0.006 RESID 98 (T): N 114.590 114.590 114.458 0.132 RESID 98 (T): HA 4.218 4.218 4.265 -0.047 RESID 98 (T): C 176.000 176.000 175.698 0.302 RESID 98 (T): CA 64.178 64.178 64.281 -0.103 RESID 98 (T): CB 69.359 69.359 69.489 -0.130 RESID 98 (T): H 7.558 7.558 7.727 -0.169 RESID 99 (I): N 119.971 119.971 117.284 2.687 RESID 99 (I): HA 4.022 4.022 4.206 -0.184 RESID 99 (I): C 176.200 176.200 177.138 -0.938 RESID 99 (I): CA 62.832 62.832 62.788 0.044 RESID 99 (I): CB 38.723 38.723 37.202 1.521 RESID 99 (I): H 7.710 7.710 7.895 -0.185 RESID 100 (A): N 124.270 124.270 123.112 1.158 RESID 100 (A): HA 4.118 4.118 3.930 0.188 RESID 100 (A): CA 52.661 52.661 51.933 0.728 RESID 100 (A): CB 18.923 18.923 17.850 1.073 RESID 100 (A): H 8.022 8.022 7.396 0.626 RESID 101 (A): N 121.274 121.274 120.985 0.289 RESID 101 (A): HA 4.109 4.109 3.937 0.172 RESID 101 (A): CA 53.408 53.408 53.124 0.284 RESID 101 (A): CB 18.232 18.232 17.452 0.780 RESID 101 (A): H 7.453 7.453 7.403 0.050 RESID 102 (G): N 108.895 108.895 111.711 -2.816 RESID 102 (G): C 174.400 174.400 174.532 -0.132 RESID 102 (G): CA 45.494 45.494 45.225 0.269 RESID 102 (G): H 8.505 8.505 8.447 0.059 RESID 103 (K): N 120.273 120.273 119.883 0.390 RESID 103 (K): HA 4.492 4.492 4.771 -0.279 RESID 103 (K): C 176.400 176.400 175.601 0.799 RESID 103 (K): CA 55.928 55.928 54.714 1.214 RESID 103 (K): CB 33.927 33.927 34.322 -0.395 RESID 103 (K): H 7.840 7.840 7.823 0.017 RESID 104 (D): N 120.706 120.706 119.094 1.612 RESID 104 (D): HA 4.499 4.499 4.710 -0.211 RESID 104 (D): C 175.300 175.300 176.187 -0.887 RESID 104 (D): CA 54.989 54.989 55.372 -0.383 RESID 104 (D): CB 41.292 41.292 41.611 -0.319 RESID 104 (D): H 8.533 8.533 8.655 -0.122 RESID 105 (S): N 111.957 111.957 117.140 -5.183 RESID 105 (S): HA 4.798 4.798 5.054 -0.256 RESID 105 (S): C 174.400 174.400 173.894 0.506 RESID 105 (S): CA 57.085 57.085 58.621 -1.536 RESID 105 (S): CB 64.825 64.825 63.448 1.377 RESID 105 (S): H 7.593 7.593 8.145 -0.552 RESID 106 (I): N 117.998 117.998 127.372 -9.374 RESID 106 (I): HA 4.881 4.881 4.563 0.318 RESID 106 (I): CA 58.828 58.828 59.775 -0.947 RESID 106 (I): CB 41.368 41.368 40.840 0.528 RESID 106 (I): H 8.603 8.603 9.199 -0.596 RESID 107 (T): HA 4.861 4.861 4.460 0.401 RESID 107 (T): CA 59.889 59.889 59.474 0.415 RESID 107 (T): CB 72.297 72.297 72.064 0.233 RESID 108 (E): N 122.308 122.308 121.497 0.811 RESID 108 (E): HA 3.977 3.977 4.261 -0.284 RESID 108 (E): CA 60.890 60.890 59.917 0.973 RESID 108 (E): CB 29.526 29.526 28.520 1.006 RESID 108 (E): H 9.466 9.466 9.068 0.398 RESID 109 (T): N 115.054 115.054 116.247 -1.193 RESID 109 (T): HA 3.996 3.996 3.996 -0.000 RESID 109 (T): CA 66.447 66.447 66.548 -0.101 RESID 109 (T): CB 68.440 68.440 68.450 -0.010 RESID 109 (T): H 8.056 8.056 8.251 -0.195 RESID 110 (D): N 122.782 122.782 121.974 0.808 RESID 110 (D): HA 4.239 4.239 4.596 -0.357 RESID 110 (D): CA 57.660 57.660 56.620 1.040 RESID 110 (D): CB 41.009 41.009 40.960 0.049 RESID 110 (D): H 7.724 7.724 7.771 -0.047 RESID 111 (M): N 118.815 118.815 119.476 -0.661 RESID 111 (M): HA 3.697 3.697 4.133 -0.436 RESID 111 (M): CA 60.349 60.349 59.802 0.547 RESID 111 (M): CB 34.330 34.330 33.025 1.305 RESID 111 (M): H 7.838 7.838 8.179 -0.341 RESID 112 (Q): N 119.936 119.936 118.241 1.695 RESID 112 (Q): HA 4.003 4.003 4.076 -0.073 RESID 112 (Q): CA 58.941 58.941 58.419 0.522 RESID 112 (Q): CB 28.308 28.308 28.039 0.269 RESID 112 (Q): H 8.306 8.306 8.438 -0.132 RESID 113 (K): N 122.060 122.060 121.426 0.634 RESID 113 (K): HA 3.978 3.978 4.054 -0.076 RESID 113 (K): CA 58.991 58.991 58.641 0.350 RESID 113 (K): CB 32.169 32.169 32.175 -0.006 RESID 113 (K): H 8.372 8.372 7.628 0.744 RESID 114 (A): N 119.673 119.673 120.149 -0.476 RESID 114 (A): HA 4.253 4.253 4.398 -0.145 RESID 114 (A): C 177.400 177.400 177.571 -0.171 RESID 114 (A): CA 52.116 52.116 51.548 0.568 RESID 114 (A): CB 19.202 19.202 17.862 1.340 RESID 114 (A): H 7.403 7.403 7.802 -0.399 RESID 115 (G): N 131.200 131.200 107.592 23.608 RESID 115 (G): C 175.300 175.300 174.520 0.780 RESID 115 (G): CA 45.484 45.484 45.365 0.119 RESID 115 (G): H 7.735 7.735 7.524 0.211 RESID 116 (M): N 118.811 118.811 119.678 -0.867 RESID 116 (M): HA 4.225 4.225 4.450 -0.225 RESID 116 (M): C 175.600 175.600 176.437 -0.837 RESID 116 (M): CA 56.950 56.950 55.343 1.607 RESID 116 (M): CB 33.851 33.851 33.874 -0.023 RESID 116 (M): H 7.489 7.489 7.450 0.039 RESID 117 (S): N 118.393 118.393 119.460 -1.067 RESID 117 (S): HA 4.374 4.374 4.389 -0.015 RESID 117 (S): C 174.800 174.800 175.320 -0.520 RESID 117 (S): CA 56.930 56.930 59.062 -2.132 RESID 117 (S): CB 65.623 65.623 64.392 1.231 RESID 117 (S): H 8.537 8.537 8.422 0.115 RESID 118 (A): N 124.185 124.185 127.850 -3.665 RESID 118 (A): HA 3.946 3.946 4.103 -0.157 RESID 118 (A): C 170.200 170.200 179.097 -8.897 RESID 118 (A): CA 55.627 55.627 55.243 0.383 RESID 118 (A): CB 17.964 17.964 18.568 -0.604 RESID 118 (A): H 8.824 8.824 8.926 -0.102 RESID 119 (E): N 117.484 117.484 117.696 -0.212 RESID 119 (E): HA 3.954 3.954 4.021 -0.067 RESID 119 (E): C 169.700 169.700 179.252 -9.552 RESID 119 (E): CA 60.016 60.016 59.837 0.179 RESID 119 (E): CB 28.990 28.990 28.855 0.135 RESID 119 (E): H 8.747 8.747 9.044 -0.297 RESID 120 (Q): N 121.575 121.575 118.886 2.689 RESID 120 (Q): HA 3.932 3.932 4.123 -0.191 RESID 120 (Q): C 177.900 177.900 178.278 -0.378 RESID 120 (Q): CA 59.022 59.022 58.355 0.667 RESID 120 (Q): CB 28.870 28.870 28.949 -0.079 RESID 120 (Q): H 7.716 7.716 7.662 0.054 RESID 121 (I): N 120.829 120.829 121.220 -0.391 RESID 121 (I): HA 3.511 3.511 3.636 -0.125 RESID 121 (I): CA 65.948 65.948 63.938 2.010 RESID 121 (I): CB 38.026 38.026 36.779 1.247 RESID 121 (I): H 8.282 8.282 7.940 0.342 RESID 122 (E): N 119.183 119.183 119.004 0.179 RESID 122 (E): HA 3.760 3.760 3.895 -0.135 RESID 122 (E): C 178.900 178.900 178.609 0.291 RESID 122 (E): CA 59.188 59.188 59.322 -0.134 RESID 122 (E): CB 28.963 28.963 29.762 -0.799 RESID 122 (E): H 8.192 8.192 8.639 -0.447 RESID 123 (Y): N 120.766 120.766 120.060 0.706 RESID 123 (Y): HA 4.010 4.010 4.183 -0.173 RESID 123 (Y): C 177.700 177.700 177.482 0.218 RESID 123 (Y): CA 61.797 61.797 61.127 0.670 RESID 123 (Y): CB 37.919 37.919 38.604 -0.685 RESID 123 (Y): H 7.637 7.637 7.624 0.013 RESID 124 (V): N 122.269 122.269 118.675 3.594 RESID 124 (V): HA 3.139 3.139 3.108 0.031 RESID 124 (V): C 170.900 170.900 177.930 -7.030 RESID 124 (V): CA 67.172 67.172 65.999 1.173 RESID 124 (V): CB 31.308 31.308 30.258 1.050 RESID 124 (V): H 7.976 7.976 8.532 -0.556 RESID 125 (K): N 117.140 117.140 117.463 -0.323 RESID 125 (K): HA 3.189 3.189 4.124 -0.935 RESID 125 (K): CA 58.878 58.878 59.382 -0.504 RESID 125 (K): CB 32.179 32.179 32.219 -0.040 RESID 125 (K): H 7.967 7.967 7.977 -0.010 RESID 126 (A): N 118.076 118.076 119.240 -1.164 RESID 126 (A): HA 4.174 4.174 4.342 -0.168 RESID 126 (A): C 178.500 178.500 178.056 0.444 RESID 126 (A): CA 52.910 52.910 53.374 -0.464 RESID 126 (A): CB 19.425 19.425 19.206 0.220 RESID 126 (A): H 7.386 7.386 7.497 -0.111 RESID 127 (N): N 114.608 114.608 117.160 -2.552 RESID 127 (N): HA 4.647 4.647 4.570 0.077 RESID 127 (N): C 173.900 173.900 175.799 -1.899 RESID 127 (N): CA 54.749 54.749 54.021 0.728 RESID 127 (N): CB 41.696 41.696 39.913 1.782 RESID 127 (N): H 7.276 7.276 7.652 -0.376 RESID 128 (L): N 122.909 122.909 122.333 0.576 RESID 128 (L): HA 4.529 4.529 4.721 -0.192 RESID 128 (L): CA 53.867 53.867 52.211 1.656 RESID 128 (L): CB 41.539 41.539 41.750 -0.211 RESID 128 (L): H 7.985 7.985 7.937 0.048 RESID 129 (P): HA 4.448 4.448 4.529 -0.081 RESID 129 (P): C 177.500 177.500 176.432 1.068 RESID 129 (P): CA 62.193 62.193 62.469 -0.276 RESID 129 (P): CB 32.142 32.142 30.721 1.421 RESID 130 (Q): N 122.257 122.257 123.252 -0.995 RESID 130 (Q): HA 4.110 4.110 4.933 -0.823 RESID 130 (Q): CA 56.201 56.201 55.180 1.021 RESID 130 (Q): CB 30.013 30.013 30.207 -0.194 RESID 130 (Q): H 8.493 8.493 8.071 0.422 RESID 131 (K): N 125.905 125.905 121.155 4.750 RESID 131 (K): HA 4.181 4.181 4.441 -0.260 RESID 131 (K): C 176.400 176.400 176.694 -0.294 RESID 131 (K): CA 56.137 56.137 55.168 0.969 RESID 131 (K): CB 35.078 35.078 32.191 2.886 RESID 131 (K): H 8.180 8.180 8.261 -0.081 RESID 132 (G): N 123.073 123.073 115.643 7.430 RESID 132 (G): H 8.071 8.071 8.864 -0.793 RESID 133 (D): CA 54.013 54.013 54.018 -0.005 RESID 133 (D): CB 40.622 40.622 42.679 -2.057 RESID 134 (G): N 108.689 108.689 107.446 1.243 RESID 134 (G): CA 45.194 45.194 45.043 0.151 RESID 134 (G): H 7.729 7.729 8.029 -0.300 RESID 135 (Y): HA 4.723 4.723 4.750 -0.027 RESID 135 (Y): C 175.300 175.300 174.359 0.941 RESID 135 (Y): CA 58.138 58.138 55.795 2.343 RESID 135 (Y): CB 40.943 40.943 40.643 0.300 RESID 136 (D): N 122.768 122.768 122.595 0.173 RESID 136 (D): HA 4.547 4.547 5.007 -0.460 RESID 136 (D): C 175.100 175.100 176.945 -1.845 RESID 136 (D): CA 52.882 52.882 51.975 0.907 RESID 136 (D): CB 41.308 41.308 41.943 -0.635 RESID 136 (D): H 8.737 8.737 8.890 -0.153 RESID 137 (Y): N 124.052 124.052 123.842 0.210 RESID 137 (Y): HA 4.218 4.218 4.758 -0.540 RESID 137 (Y): C 176.000 176.000 175.904 0.096 RESID 137 (Y): CA 58.786 58.786 58.529 0.257 RESID 137 (Y): CB 38.481 38.481 37.337 1.144 RESID 137 (Y): H 7.526 7.526 8.087 -0.561 RESID 138 (A): N 124.484 124.484 122.775 1.709 RESID 138 (A): HA 3.867 3.867 3.928 -0.061 RESID 138 (A): CA 54.520 54.520 54.412 0.108 RESID 138 (A): CB 18.142 18.142 17.586 0.556 RESID 138 (A): H 7.839 7.839 8.021 -0.182 RESID 139 (A): N 119.418 119.418 121.766 -2.348 RESID 139 (A): HA 4.070 4.070 4.151 -0.081 RESID 139 (A): CA 53.304 53.304 54.690 -1.386 RESID 139 (A): CB 18.856 18.856 18.302 0.554 RESID 139 (A): H 7.632 7.632 7.805 -0.173 RESID 140 (W): N 119.411 119.411 120.291 -0.880 RESID 140 (W): HA 4.443 4.443 4.383 0.060 RESID 140 (W): C 169.900 169.900 178.693 -8.793 RESID 140 (W): CA 58.403 58.403 61.168 -2.765 RESID 140 (W): CB 30.053 30.053 29.693 0.360 RESID 140 (W): H 7.618 7.618 7.628 -0.010 RESID 141 (V): N 119.003 119.003 120.511 -1.508 RESID 141 (V): HA 3.788 3.788 3.351 0.437 RESID 141 (V): C 177.600 177.600 177.395 0.205 RESID 141 (V): CA 62.843 62.843 65.407 -2.564 RESID 141 (V): CB 32.438 32.438 32.009 0.429 RESID 141 (V): H 7.715 7.715 8.400 -0.685 RESID 142 (K): N 123.396 123.396 119.537 3.859 RESID 142 (K): HA 4.183 4.183 4.213 -0.030 RESID 142 (K): CA 56.610 56.610 56.540 0.070 RESID 142 (K): CB 32.952 32.952 31.540 1.412 RESID 142 (K): H 7.655 7.655 8.033 -0.378 RESID 143 (T): N 114.838 114.838 114.446 0.392 RESID 143 (T): HA 4.262 4.262 4.015 0.247 RESID 143 (T): CA 61.601 61.601 64.319 -2.718 RESID 143 (T): CB 69.843 69.843 69.036 0.807 RESID 143 (T): H 7.904 7.904 7.513 0.391 N HA C CA CB H RESID 3 (S): 5.741 ----- 1.797 -3.314 -0.478 -0.788 RESID 4 (S): 0.815 -0.222 0.099 0.700 -0.160 -0.208 RESID 5 (G): 2.937 ----- 1.996 0.575 ----- -0.000 RESID 6 (V): -0.101 0.097 ----- -0.242 -0.659 -0.135 RESID 7 (T): -2.265 -0.105 ----- 0.032 0.638 0.287 RESID 8 (A): -2.912 -0.161 ----- 0.671 -0.848 -0.017 RESID 9 (E): -0.457 -0.063 -9.628 0.524 0.110 0.400 RESID 10 (Q): 1.492 -0.412 -0.604 -0.622 -0.161 -0.541 RESID 11 (M): 1.938 -0.313 0.161 0.084 -0.736 0.182 RESID 12 (Q): 0.595 -0.073 0.086 0.008 -0.992 -0.221 RESID 13 (E): 0.389 -0.105 -8.509 1.104 -0.280 -0.436 RESID 14 (F): -1.493 0.544 1.125 -2.376 -1.175 -0.036 RESID 15 (K): 2.486 2.175 -0.106 0.179 0.357 1.386 RESID 16 (Q): -0.161 0.134 -9.033 1.246 0.142 0.223 RESID 17 (S): -1.233 -0.101 -2.060 -0.388 -0.404 -0.086 RESID 18 (F): 2.992 -1.117 0.433 3.560 2.432 0.671 RESID 19 (D): -6.225 -0.267 1.338 -0.078 -1.067 0.595 RESID 20 (A): 1.415 -0.167 -9.108 0.489 -0.882 -0.517 RESID 21 (F): -2.241 -0.226 -1.732 -0.304 -1.101 -0.251 RESID 22 (D): 1.474 -0.458 0.606 -2.371 -4.705 -1.039 RESID 23 (G): 3.316 ----- -0.459 2.011 ----- -1.048 RESID 24 (N): -5.040 -0.353 -0.096 -2.666 -3.222 -1.421 RESID 25 (H): -1.181 -0.089 -0.420 -0.547 -1.609 -0.839 RESID 26 (D): 1.397 0.185 ----- -0.843 0.710 0.185 RESID 27 (G): 7.072 ----- 0.188 1.328 ----- 2.315 RESID 28 (I): 3.277 0.329 2.725 -0.045 1.399 0.981 RESID 29 (L): 6.616 0.234 1.162 -0.771 -5.308 0.163 RESID 30 (D): 2.219 -0.094 -1.982 -0.740 -3.220 -0.113 RESID 31 (K): -6.699 -0.566 -8.670 1.290 0.737 -0.406 RESID 32 (L): 2.481 0.115 -1.830 -1.046 -0.448 -0.767 RESID 33 (E): 6.812 -0.132 ----- 1.448 1.984 0.629 RESID 34 (F): -4.648 0.193 -0.176 -1.283 -2.114 0.896 RESID 35 (R): 2.180 -0.407 1.046 -1.004 -0.571 -1.325 RESID 36 (S): -0.040 -0.053 ----- -0.031 -0.126 0.303 RESID 37 (C): 2.643 -0.360 ----- -2.033 -1.069 -0.406 RESID 38 (L): -1.177 -0.060 -8.510 0.856 0.539 0.177 RESID 39 (S): -0.740 -0.589 0.438 -0.007 -0.253 0.080 RESID 40 (S): 2.165 -0.121 0.008 1.190 -0.130 -0.145 RESID 41 (M): -1.559 -0.007 0.095 0.197 0.674 -0.350 RESID 42 (G): 0.776 ----- 0.763 0.440 ----- -0.024 RESID 43 (L): -1.319 -0.428 -1.116 -0.276 -0.133 -0.468 RESID 44 (I): 0.577 -0.534 0.472 -0.165 -1.175 -0.736 RESID 45 (D): 3.280 -0.486 0.087 1.756 -4.036 -0.961 RESID 46 (I): -2.169 -0.198 -0.122 0.185 1.157 -0.486 RESID 47 (D): 0.843 0.253 -0.441 -3.050 0.484 -0.227 RESID 48 (F): 2.683 -0.151 1.161 0.941 0.784 0.514 RESID 49 (T): -4.358 -0.398 0.569 -1.333 0.487 0.218 RESID 50 (G): -4.028 ----- ----- 0.182 ----- -0.434 RESID 51 (G): -0.316 ----- ----- -1.184 ----- -0.331 RESID 52 (E): 2.700 -0.250 0.880 0.571 -0.924 -0.128 RESID 53 (D): 5.060 -0.582 1.012 0.637 -2.110 1.073 RESID 54 (A): -1.904 -0.218 -8.525 1.132 -1.414 -0.887 RESID 55 (Q): -0.354 0.052 0.387 -0.195 -0.681 -0.485 RESID 56 (Y): 0.385 -0.087 -0.549 1.578 -0.697 -0.747 RESID 57 (D): -0.543 -0.260 -0.153 -0.431 -0.052 0.497 RESID 58 (A): -1.515 -0.146 -8.899 0.141 -0.578 -0.780 RESID 59 (I): 2.435 -0.206 0.274 1.078 0.556 0.089 RESID 60 (Y): -1.227 -0.559 1.203 1.162 -0.282 -0.504 RESID 61 (N): 1.457 -0.255 1.226 0.189 -0.815 0.132 RESID 62 (N): 3.413 -0.239 ----- 0.840 -0.753 0.189 RESID 63 (V): 0.724 -0.418 ----- 0.752 -0.739 0.111 RESID 64 (T): -5.581 -1.014 2.517 2.376 0.605 -0.303 RESID 65 (K): -6.912 -0.691 0.971 2.244 -2.273 -1.856 RESID 66 (G): -1.030 ----- 1.398 -0.174 ----- -0.196 RESID 67 (E): -0.782 -0.144 0.786 0.627 -0.442 -0.546 RESID 68 (N): 0.161 -0.161 -0.166 0.977 -2.281 0.024 RESID 69 (G): -2.983 ----- -1.073 -0.736 ----- -1.035 RESID 70 (V): 4.936 -0.848 0.496 2.669 2.426 1.006 RESID 71 (S): 2.713 0.070 -0.689 -0.151 0.384 1.017 RESID 72 (F): 5.244 -0.956 0.862 2.299 -0.325 0.260 RESID 73 (D): -1.758 -0.397 0.641 1.848 0.286 1.199 RESID 74 (N): 0.201 0.105 0.304 -1.125 -1.300 -0.566 RESID 75 (Y): 4.143 -0.350 -1.473 0.226 0.432 0.008 RESID 76 (V): -0.619 -0.960 -1.045 -0.258 0.023 0.279 RESID 77 (Q): -2.850 -0.251 -0.384 -0.241 -0.525 -1.324 RESID 78 (Y): -1.594 -0.104 -0.448 -0.129 0.261 -0.408 RESID 79 (M): -0.874 -0.126 -8.557 -2.658 -2.051 -0.137 RESID 80 (K): 1.689 -0.119 -0.539 -0.642 0.025 -0.388 RESID 81 (E): 0.800 -0.154 0.385 -0.225 0.151 -0.859 RESID 82 (K): 1.272 -0.135 ----- -0.743 -1.493 0.264 RESID 83 (N): 0.614 0.108 -0.143 -2.046 0.634 -0.010 RESID 84 (D): 2.571 -0.014 ----- -1.274 0.577 -0.460 RESID 85 (E): 2.108 -0.118 ----- -0.524 -0.070 -0.347 RESID 86 (N): 1.560 -0.319 ----- 0.222 -0.404 0.316 RESID 87 (P): ----- -0.068 ----- -0.185 -0.504 ----- RESID 88 (S): 3.361 ----- ----- -0.226 1.100 -0.909 RESID 89 (P): ----- -0.263 1.233 1.872 1.716 ----- RESID 90 (E): -2.570 -0.025 -0.511 -0.326 0.284 -0.283 RESID 91 (Q): 1.546 -0.317 -0.087 -0.328 0.618 -0.515 RESID 92 (L): 1.064 -0.452 0.382 -0.145 -0.693 0.052 RESID 93 (N): 1.299 -0.714 0.680 0.975 -0.090 -0.068 RESID 94 (E): -1.883 -0.300 0.020 0.304 -0.793 -0.039 RESID 95 (I): -0.291 -0.109 0.468 0.490 0.066 -0.418 RESID 96 (F): 0.962 0.138 1.105 -1.481 -1.197 0.344 RESID 97 (S): 1.798 0.071 0.055 0.597 -0.535 0.006 RESID 98 (T): 0.132 -0.047 0.302 -0.103 -0.130 -0.169 RESID 99 (I): 2.687 -0.184 -0.938 0.044 1.521 -0.185 RESID 100 (A): 1.158 0.188 ----- 0.728 1.073 0.626 RESID 101 (A): 0.289 0.172 ----- 0.284 0.780 0.050 RESID 102 (G): -2.816 ----- -0.132 0.269 ----- 0.059 RESID 103 (K): 0.390 -0.279 0.799 1.214 -0.395 0.017 RESID 104 (D): 1.612 -0.211 -0.887 -0.383 -0.319 -0.122 RESID 105 (S): -5.183 -0.256 0.506 -1.536 1.377 -0.552 RESID 106 (I): -9.374 0.318 ----- -0.947 0.528 -0.596 RESID 107 (T): ----- 0.401 ----- 0.415 0.233 ----- RESID 108 (E): 0.811 -0.284 ----- 0.973 1.006 0.398 RESID 109 (T): -1.193 -0.000 ----- -0.101 -0.010 -0.195 RESID 110 (D): 0.808 -0.357 ----- 1.040 0.049 -0.047 RESID 111 (M): -0.661 -0.436 ----- 0.547 1.305 -0.341 RESID 112 (Q): 1.695 -0.073 ----- 0.522 0.269 -0.132 RESID 113 (K): 0.634 -0.076 ----- 0.350 -0.006 0.744 RESID 114 (A): -0.476 -0.145 -0.171 0.568 1.340 -0.399 RESID 115 (G): 23.608 ----- 0.780 0.119 ----- 0.211 RESID 116 (M): -0.867 -0.225 -0.837 1.607 -0.023 0.039 RESID 117 (S): -1.067 -0.015 -0.520 -2.132 1.231 0.115 RESID 118 (A): -3.665 -0.157 -8.897 0.383 -0.604 -0.102 RESID 119 (E): -0.212 -0.067 -9.552 0.179 0.135 -0.297 RESID 120 (Q): 2.689 -0.191 -0.378 0.667 -0.079 0.054 RESID 121 (I): -0.391 -0.125 ----- 2.010 1.247 0.342 RESID 122 (E): 0.179 -0.135 0.291 -0.134 -0.799 -0.447 RESID 123 (Y): 0.706 -0.173 0.218 0.670 -0.685 0.013 RESID 124 (V): 3.594 0.031 -7.030 1.173 1.050 -0.556 RESID 125 (K): -0.323 -0.935 ----- -0.504 -0.040 -0.010 RESID 126 (A): -1.164 -0.168 0.444 -0.464 0.220 -0.111 RESID 127 (N): -2.552 0.077 -1.899 0.728 1.782 -0.376 RESID 128 (L): 0.576 -0.192 ----- 1.656 -0.211 0.048 RESID 129 (P): ----- -0.081 1.068 -0.276 1.421 ----- RESID 130 (Q): -0.995 -0.823 ----- 1.021 -0.194 0.422 RESID 131 (K): 4.750 -0.260 -0.294 0.969 2.886 -0.081 RESID 132 (G): 7.430 ----- ----- ----- ----- -0.793 RESID 133 (D): ----- ----- ----- -0.005 -2.057 ----- RESID 134 (G): 1.243 ----- ----- 0.151 ----- -0.300 RESID 135 (Y): ----- -0.027 0.941 2.343 0.300 ----- RESID 136 (D): 0.173 -0.460 -1.845 0.907 -0.635 -0.153 RESID 137 (Y): 0.210 -0.540 0.096 0.257 1.144 -0.561 RESID 138 (A): 1.709 -0.061 ----- 0.108 0.556 -0.182 RESID 139 (A): -2.348 -0.081 ----- -1.386 0.554 -0.173 RESID 140 (W): -0.880 0.060 -8.793 -2.765 0.360 -0.010 RESID 141 (V): -1.508 0.437 0.205 -2.564 0.429 -0.685 RESID 142 (K): 3.859 -0.030 ----- 0.070 1.412 -0.378 RESID 143 (T): 0.392 0.247 ----- -2.718 0.807 0.391 DATA CS_STAT_INFO N RMS: 3.465 ppm Count: 135 Average Difference: -0.480 +/- 3.445 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 145 Average Difference: 0.131 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 3.274 ppm Count: 104 Average Difference: 0.912 +/- 3.160 ppm DATA CS_STAT_INFO CA RMS: 1.205 ppm Count: 141 Average Difference: -0.080 +/- 1.207 ppm DATA CS_STAT_INFO CB RMS: 1.267 ppm Count: 129 Average Difference: 0.151 +/- 1.263 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 135 Average Difference: 0.121 +/- 0.570 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 173.055 5.845 RESID 2 (S): CA 57.200 57.200 58.172 -0.972 RESID 3 (S): N 121.400 121.400 115.526 5.874 RESID 3 (S): C 174.700 174.700 173.318 1.382 RESID 3 (S): CA 54.500 54.500 57.948 -3.448 RESID 3 (S): CB 63.800 63.800 64.091 -0.291 RESID 3 (S): H 7.600 7.600 8.291 -0.691 RESID 4 (S): N 118.232 118.232 118.698 -0.466 RESID 4 (S): HA 4.352 4.352 4.674 -0.322 RESID 4 (S): C 175.000 175.000 175.870 -0.870 RESID 4 (S): CA 58.739 58.739 58.152 0.587 RESID 4 (S): CB 63.735 63.735 63.337 0.399 RESID 4 (S): H 8.245 8.245 8.679 -0.434 RESID 5 (G): N 111.015 111.015 116.938 -5.923 RESID 5 (G): C 175.900 175.900 173.480 2.420 RESID 5 (G): CA 45.178 45.178 46.001 -0.823 RESID 5 (G): H 8.282 8.282 8.851 -0.569 RESID 6 (V): N 119.582 119.582 124.590 -5.008 RESID 6 (V): HA 4.336 4.336 4.409 -0.073 RESID 6 (V): CA 61.360 61.360 60.675 0.685 RESID 6 (V): CB 33.324 33.324 33.872 -0.548 RESID 6 (V): H 7.829 7.829 8.086 -0.257 RESID 7 (T): N 118.152 118.152 123.692 -5.540 RESID 7 (T): HA 4.319 4.319 4.458 -0.139 RESID 7 (T): CA 61.162 61.162 61.461 -0.298 RESID 7 (T): CB 71.098 71.098 70.558 0.540 RESID 7 (T): H 8.366 8.366 8.703 -0.337 RESID 8 (A): N 124.443 124.443 130.355 -5.912 RESID 8 (A): HA 4.013 4.013 4.206 -0.193 RESID 8 (A): CA 55.321 55.321 54.782 0.539 RESID 8 (A): CB 17.954 17.954 18.548 -0.594 RESID 8 (A): H 8.796 8.796 8.719 0.077 RESID 9 (E): N 118.606 118.606 119.055 -0.449 RESID 9 (E): HA 3.922 3.922 3.944 -0.022 RESID 9 (E): C 169.300 169.300 178.537 -9.237 RESID 9 (E): CA 60.093 60.093 59.415 0.678 RESID 9 (E): CB 28.933 28.933 29.456 -0.523 RESID 9 (E): H 8.646 8.646 7.822 0.824 RESID 10 (Q): N 121.225 121.225 119.601 1.624 RESID 10 (Q): HA 3.693 3.693 4.485 -0.792 RESID 10 (Q): C 177.800 177.800 178.889 -1.089 RESID 10 (Q): CA 58.328 58.328 58.770 -0.442 RESID 10 (Q): CB 28.672 28.672 28.681 -0.009 RESID 10 (Q): H 7.685 7.685 7.557 0.128 RESID 11 (M): N 118.608 118.608 115.048 3.560 RESID 11 (M): HA 4.312 4.312 4.486 -0.174 RESID 11 (M): C 178.800 178.800 177.109 1.691 RESID 11 (M): CA 57.764 57.764 58.752 -0.988 RESID 11 (M): CB 30.911 30.911 32.589 -1.678 RESID 11 (M): H 8.346 8.346 8.007 0.339 RESID 12 (Q): N 118.886 118.886 117.693 1.193 RESID 12 (Q): HA 4.054 4.054 4.140 -0.086 RESID 12 (Q): C 178.500 178.500 177.926 0.574 RESID 12 (Q): CA 58.776 58.776 57.918 0.858 RESID 12 (Q): CB 28.168 28.168 29.673 -1.505 RESID 12 (Q): H 7.737 7.737 7.814 -0.077 RESID 13 (E): N 121.503 121.503 121.144 0.359 RESID 13 (E): HA 4.057 4.057 4.022 0.035 RESID 13 (E): C 170.100 170.100 178.946 -8.846 RESID 13 (E): CA 59.477 59.477 59.355 0.122 RESID 13 (E): CB 29.118 29.118 29.908 -0.790 RESID 13 (E): H 7.614 7.614 7.918 -0.304 RESID 14 (F): N 119.656 119.656 119.149 0.507 RESID 14 (F): HA 5.120 5.120 4.378 0.742 RESID 14 (F): C 178.400 178.400 177.035 1.365 RESID 14 (F): CA 57.878 57.878 59.925 -2.047 RESID 14 (F): CB 37.830 37.830 38.628 -0.798 RESID 14 (F): H 8.661 8.661 8.813 -0.152 RESID 15 (K): N 121.752 121.752 120.118 1.634 RESID 15 (K): HA 4.030 4.030 3.007 1.023 RESID 15 (K): C 177.600 177.600 177.568 0.032 RESID 15 (K): CA 59.095 59.095 59.344 -0.249 RESID 15 (K): CB 32.008 32.008 31.470 0.538 RESID 15 (K): H 8.620 8.620 7.333 1.287 RESID 16 (Q): N 117.648 117.648 118.822 -1.174 RESID 16 (Q): HA 4.132 4.132 3.905 0.227 RESID 16 (Q): C 169.500 169.500 178.243 -8.743 RESID 16 (Q): CA 59.172 59.172 58.720 0.452 RESID 16 (Q): CB 28.548 28.548 28.292 0.256 RESID 16 (Q): H 7.994 7.994 7.718 0.276 RESID 17 (S): N 115.990 115.990 115.723 0.267 RESID 17 (S): HA 4.353 4.353 4.233 0.120 RESID 17 (S): C 175.100 175.100 177.084 -1.984 RESID 17 (S): CA 61.404 61.404 61.762 -0.358 RESID 17 (S): CB 62.851 62.851 62.975 -0.124 RESID 17 (S): H 8.238 8.238 8.032 0.206 RESID 18 (F): N 124.236 124.236 120.323 3.913 RESID 18 (F): HA 3.626 3.626 5.031 -1.405 RESID 18 (F): C 177.400 177.400 177.714 -0.314 RESID 18 (F): CA 62.408 62.408 58.330 4.078 RESID 18 (F): CB 40.164 40.164 38.568 1.597 RESID 18 (F): H 8.605 8.605 7.964 0.641 RESID 19 (D): N 116.393 116.393 123.260 -6.867 RESID 19 (D): HA 4.297 4.297 3.896 0.401 RESID 19 (D): C 178.900 178.900 178.688 0.212 RESID 19 (D): CA 57.151 57.151 57.183 -0.032 RESID 19 (D): CB 40.100 40.100 39.372 0.728 RESID 19 (D): H 8.539 8.539 8.181 0.358 RESID 20 (A): N 121.291 121.291 121.657 -0.366 RESID 20 (A): HA 3.865 3.865 3.845 0.020 RESID 20 (A): C 169.300 169.300 178.173 -8.873 RESID 20 (A): CA 54.443 54.443 54.203 0.240 RESID 20 (A): CB 17.830 17.830 18.369 -0.539 RESID 20 (A): H 7.600 7.600 7.670 -0.070 RESID 21 (F): N 114.007 114.007 114.562 -0.555 RESID 21 (F): HA 4.287 4.287 4.582 -0.295 RESID 21 (F): C 175.000 175.000 174.958 0.042 RESID 21 (F): CA 59.469 59.469 58.296 1.173 RESID 21 (F): CB 39.508 39.508 39.319 0.189 RESID 21 (F): H 7.308 7.308 7.707 -0.399 RESID 22 (D): N 122.514 122.514 121.063 1.451 RESID 22 (D): HA 4.402 4.402 5.019 -0.617 RESID 22 (D): C 177.500 177.500 177.018 0.482 RESID 22 (D): CA 52.146 52.146 53.077 -0.930 RESID 22 (D): CB 38.170 38.170 44.328 -6.158 RESID 22 (D): H 7.356 7.356 7.793 -0.437 RESID 23 (G): N 111.760 111.760 111.802 -0.042 RESID 23 (G): C 174.300 174.300 175.161 -0.861 RESID 23 (G): CA 47.327 47.327 47.125 0.202 RESID 23 (G): H 7.578 7.578 8.901 -1.323 RESID 24 (N): N 113.459 113.459 118.596 -5.137 RESID 24 (N): HA 4.578 4.578 4.591 -0.013 RESID 24 (N): C 175.100 175.100 174.361 0.739 RESID 24 (N): CA 50.900 50.900 52.700 -1.800 RESID 24 (N): CB 36.737 36.737 40.183 -3.446 RESID 24 (N): H 7.506 7.506 8.532 -1.026 RESID 25 (H): N 115.226 115.226 115.451 -0.225 RESID 25 (H): HA 4.194 4.194 4.518 -0.324 RESID 25 (H): C 174.100 174.100 174.535 -0.435 RESID 25 (H): CA 56.193 56.193 56.931 -0.738 RESID 25 (H): CB 26.312 26.312 26.552 -0.240 RESID 25 (H): H 7.567 7.567 9.268 -1.701 RESID 26 (D): N 118.449 118.449 121.034 -2.585 RESID 26 (D): HA 4.650 4.650 4.647 0.003 RESID 26 (D): CA 53.145 53.145 55.390 -2.245 RESID 26 (D): CB 40.831 40.831 40.943 -0.112 RESID 26 (D): H 8.209 8.209 8.439 -0.230 RESID 27 (G): N 113.412 113.412 104.771 8.641 RESID 27 (G): C 172.600 172.600 172.295 0.305 RESID 27 (G): CA 45.746 45.746 44.757 0.989 RESID 27 (G): H 10.418 10.418 8.732 1.686 RESID 28 (I): N 117.354 117.354 114.696 2.658 RESID 28 (I): HA 4.773 4.773 4.605 0.168 RESID 28 (I): C 175.500 175.500 172.848 2.652 RESID 28 (I): CA 58.674 58.674 58.464 0.210 RESID 28 (I): CB 42.992 42.992 41.336 1.656 RESID 28 (I): H 7.656 7.656 7.055 0.601 RESID 29 (L): N 126.371 126.371 120.902 5.469 RESID 29 (L): HA 5.405 5.405 5.121 0.284 RESID 29 (L): C 176.000 176.000 174.845 1.155 RESID 29 (L): CA 52.435 52.435 52.664 -0.230 RESID 29 (L): CB 41.776 41.776 46.537 -4.761 RESID 29 (L): H 8.920 8.920 8.659 0.261 RESID 30 (D): N 125.973 125.973 123.385 2.588 RESID 30 (D): HA 4.658 4.658 4.706 -0.048 RESID 30 (D): C 174.700 174.700 176.467 -1.767 RESID 30 (D): CA 52.633 52.633 53.883 -1.250 RESID 30 (D): CB 40.606 40.606 43.512 -2.906 RESID 30 (D): H 9.230 9.230 9.068 0.162 RESID 31 (K): N 116.128 116.128 123.525 -7.397 RESID 31 (K): HA 3.583 3.583 3.737 -0.154 RESID 31 (K): C 170.100 170.100 178.337 -8.237 RESID 31 (K): CA 60.769 60.769 59.349 1.420 RESID 31 (K): CB 33.070 33.070 32.775 0.295 RESID 31 (K): H 8.140 8.140 8.556 -0.416 RESID 32 (L): N 120.781 120.781 120.483 0.298 RESID 32 (L): HA 4.126 4.126 3.888 0.238 RESID 32 (L): C 177.500 177.500 178.187 -0.687 RESID 32 (L): CA 57.668 57.668 58.052 -0.384 RESID 32 (L): CB 41.405 41.405 41.903 -0.498 RESID 32 (L): H 8.005 8.005 8.344 -0.339 RESID 33 (E): N 124.356 124.356 118.808 5.548 RESID 33 (E): HA 4.113 4.113 4.159 -0.046 RESID 33 (E): CA 59.037 59.037 58.313 0.724 RESID 33 (E): CB 31.189 31.189 29.225 1.964 RESID 33 (E): H 8.790 8.790 8.070 0.720 RESID 34 (F): N 118.327 118.327 122.157 -3.830 RESID 34 (F): HA 4.300 4.300 4.289 0.011 RESID 34 (F): C 176.500 176.500 176.760 -0.260 RESID 34 (F): CA 59.766 59.766 59.868 -0.102 RESID 34 (F): CB 36.975 36.975 39.023 -2.048 RESID 34 (F): H 9.487 9.487 8.552 0.935 RESID 35 (R): N 121.806 121.806 118.841 2.965 RESID 35 (R): HA 3.118 3.118 3.156 -0.038 RESID 35 (R): C 178.700 178.700 177.620 1.080 RESID 35 (R): CA 59.739 59.739 59.993 -0.254 RESID 35 (R): CB 29.600 29.600 29.287 0.313 RESID 35 (R): H 7.099 7.099 8.066 -0.967 RESID 36 (S): N 115.789 115.789 116.092 -0.303 RESID 36 (S): HA 3.957 3.957 4.265 -0.308 RESID 36 (S): CA 61.673 61.673 60.996 0.677 RESID 36 (S): CB 62.650 62.650 63.137 -0.487 RESID 36 (S): H 7.690 7.690 7.697 -0.007 RESID 37 (C): N 123.683 123.683 122.347 1.336 RESID 37 (C): HA 2.067 2.067 3.077 -1.010 RESID 37 (C): CA 61.148 61.148 63.560 -2.412 RESID 37 (C): CB 26.027 26.027 27.629 -1.602 RESID 37 (C): H 7.528 7.528 8.262 -0.734 RESID 38 (L): N 117.642 117.642 117.783 -0.141 RESID 38 (L): HA 3.701 3.701 3.843 -0.142 RESID 38 (L): C 170.300 170.300 178.766 -8.466 RESID 38 (L): CA 58.198 58.198 57.471 0.727 RESID 38 (L): CB 41.143 41.143 41.177 -0.034 RESID 38 (L): H 7.901 7.901 8.093 -0.192 RESID 39 (S): N 115.268 115.268 115.663 -0.395 RESID 39 (S): HA 4.118 4.118 4.578 -0.460 RESID 39 (S): C 178.300 178.300 177.065 1.235 RESID 39 (S): CA 61.488 61.488 60.883 0.605 RESID 39 (S): CB 62.551 62.551 63.116 -0.565 RESID 39 (S): H 8.344 8.344 7.587 0.757 RESID 40 (S): N 119.842 119.842 117.685 2.157 RESID 40 (S): HA 4.253 4.253 4.357 -0.104 RESID 40 (S): C 175.800 175.800 175.833 -0.033 RESID 40 (S): CA 61.687 61.687 60.168 1.519 RESID 40 (S): CB 63.050 63.050 62.630 0.420 RESID 40 (S): H 7.900 7.900 7.976 -0.076 RESID 41 (M): N 117.799 117.799 119.472 -1.673 RESID 41 (M): HA 4.427 4.427 4.440 -0.013 RESID 41 (M): C 176.200 176.200 176.105 0.095 RESID 41 (M): CA 56.154 56.154 55.953 0.201 RESID 41 (M): CB 34.320 34.320 33.932 0.388 RESID 41 (M): H 7.364 7.364 7.592 -0.228 RESID 42 (G): N 107.942 107.942 107.417 0.525 RESID 42 (G): C 175.100 175.100 173.870 1.230 RESID 42 (G): CA 46.107 46.107 45.503 0.604 RESID 42 (G): H 7.741 7.741 7.962 -0.221 RESID 43 (L): N 118.548 118.548 119.918 -1.370 RESID 43 (L): HA 4.192 4.192 4.710 -0.518 RESID 43 (L): C 176.200 176.200 177.139 -0.939 RESID 43 (L): CA 55.772 55.772 55.532 0.240 RESID 43 (L): CB 43.192 43.192 43.901 -0.709 RESID 43 (L): H 7.721 7.721 8.078 -0.357 RESID 44 (I): N 112.479 112.479 115.513 -3.034 RESID 44 (I): HA 4.327 4.327 4.443 -0.116 RESID 44 (I): C 174.200 174.200 174.157 0.043 RESID 44 (I): CA 58.969 58.969 60.597 -1.628 RESID 44 (I): CB 41.218 41.218 38.471 2.747 RESID 44 (I): H 7.024 7.024 7.693 -0.669 RESID 45 (D): N 123.389 123.389 128.053 -4.664 RESID 45 (D): HA 4.513 4.513 4.912 -0.399 RESID 45 (D): C 176.000 176.000 176.636 -0.636 RESID 45 (D): CA 54.284 54.284 52.853 1.431 RESID 45 (D): CB 41.201 41.201 45.247 -4.046 RESID 45 (D): H 8.424 8.424 8.647 -0.223 RESID 46 (I): N 121.098 121.098 121.385 -0.287 RESID 46 (I): HA 3.875 3.875 4.122 -0.247 RESID 46 (I): C 175.500 175.500 175.848 -0.348 RESID 46 (I): CA 61.644 61.644 62.797 -1.153 RESID 46 (I): CB 38.912 38.912 36.140 2.772 RESID 46 (I): H 7.972 7.972 8.621 -0.649 RESID 47 (D): N 123.479 123.479 119.751 3.728 RESID 47 (D): HA 4.530 4.530 4.505 0.025 RESID 47 (D): C 176.000 176.000 175.801 0.199 RESID 47 (D): CA 53.801 53.801 55.945 -2.144 RESID 47 (D): CB 41.216 41.216 40.874 0.342 RESID 47 (D): H 8.138 8.138 8.125 0.013 RESID 48 (F): N 122.260 122.260 121.005 1.255 RESID 48 (F): HA 4.534 4.534 4.896 -0.362 RESID 48 (F): C 176.400 176.400 175.257 1.143 RESID 48 (F): CA 58.067 58.067 56.899 1.168 RESID 48 (F): CB 39.188 39.188 38.431 0.757 RESID 48 (F): H 8.174 8.174 7.879 0.295 RESID 49 (T): N 115.040 115.040 113.105 1.935 RESID 49 (T): HA 4.188 4.188 4.737 -0.549 RESID 49 (T): C 175.500 175.500 176.165 -0.665 RESID 49 (T): CA 62.578 62.578 61.059 1.520 RESID 49 (T): CB 69.866 69.866 70.805 -0.939 RESID 49 (T): H 8.251 8.251 8.324 -0.073 RESID 50 (G): N 111.084 111.084 111.739 -0.655 RESID 50 (G): CA 45.502 45.502 45.731 -0.229 RESID 50 (G): H 7.848 7.848 9.806 -1.958 RESID 51 (G): N 109.185 109.185 109.379 -0.194 RESID 51 (G): CA 45.027 45.027 44.664 0.363 RESID 51 (G): H 8.053 8.053 7.784 0.269 RESID 52 (E): N 121.293 121.293 118.782 2.511 RESID 52 (E): HA 4.180 4.180 3.910 0.270 RESID 52 (E): C 176.300 176.300 176.418 -0.118 RESID 52 (E): CA 56.886 56.886 59.221 -2.335 RESID 52 (E): CB 30.180 30.180 27.465 2.716 RESID 52 (E): H 8.283 8.283 7.968 0.315 RESID 53 (D): N 123.950 123.950 122.924 1.026 RESID 53 (D): HA 4.619 4.619 4.655 -0.036 RESID 53 (D): C 176.200 176.200 177.798 -1.598 RESID 53 (D): CA 54.205 54.205 55.006 -0.801 RESID 53 (D): CB 41.734 41.734 41.152 0.582 RESID 53 (D): H 8.653 8.653 8.520 0.133 RESID 54 (A): N 125.053 125.053 123.628 1.425 RESID 54 (A): HA 4.090 4.090 4.239 -0.149 RESID 54 (A): C 170.500 170.500 178.796 -8.296 RESID 54 (A): CA 55.025 55.025 54.230 0.795 RESID 54 (A): CB 18.681 18.681 18.275 0.406 RESID 54 (A): H 8.274 8.274 8.048 0.226 RESID 55 (Q): N 119.004 119.004 119.562 -0.558 RESID 55 (Q): HA 4.059 4.059 4.067 -0.008 RESID 55 (Q): C 178.700 178.700 177.799 0.901 RESID 55 (Q): CA 58.824 58.824 59.030 -0.206 RESID 55 (Q): CB 28.216 28.216 28.686 -0.470 RESID 55 (Q): H 8.223 8.223 7.896 0.327 RESID 56 (Y): N 120.546 120.546 120.087 0.459 RESID 56 (Y): HA 4.151 4.151 4.025 0.126 RESID 56 (Y): C 176.600 176.600 177.169 -0.569 RESID 56 (Y): CA 60.802 60.802 61.382 -0.580 RESID 56 (Y): CB 37.560 37.560 38.255 -0.695 RESID 56 (Y): H 8.210 8.210 7.994 0.216 RESID 57 (D): N 119.988 119.988 119.777 0.211 RESID 57 (D): HA 3.835 3.835 4.360 -0.525 RESID 57 (D): C 178.100 178.100 177.831 0.269 RESID 57 (D): CA 58.013 58.013 57.766 0.247 RESID 57 (D): CB 40.070 40.070 40.717 -0.647 RESID 57 (D): H 8.399 8.399 7.877 0.522 RESID 58 (A): N 120.051 120.051 121.127 -1.076 RESID 58 (A): HA 4.055 4.055 4.120 -0.065 RESID 58 (A): C 170.300 170.300 180.086 -9.786 RESID 58 (A): CA 55.069 55.069 55.056 0.013 RESID 58 (A): CB 17.960 17.960 18.514 -0.554 RESID 58 (A): H 7.311 7.311 7.903 -0.592 RESID 59 (I): N 120.713 120.713 119.376 1.337 RESID 59 (I): HA 3.673 3.673 3.559 0.114 RESID 59 (I): C 177.900 177.900 177.567 0.333 RESID 59 (I): CA 65.433 65.433 65.507 -0.074 RESID 59 (I): CB 38.891 38.891 37.865 1.026 RESID 59 (I): H 7.491 7.491 7.481 0.010 RESID 60 (Y): N 120.054 120.054 120.124 -0.070 RESID 60 (Y): HA 3.616 3.616 3.767 -0.151 RESID 60 (Y): C 178.300 178.300 177.383 0.917 RESID 60 (Y): CA 62.789 62.789 61.813 0.976 RESID 60 (Y): CB 37.908 37.908 38.280 -0.372 RESID 60 (Y): H 8.579 8.579 8.568 0.011 RESID 61 (N): N 118.196 118.196 117.409 0.787 RESID 61 (N): HA 4.069 4.069 4.295 -0.226 RESID 61 (N): C 177.400 177.400 177.907 -0.507 RESID 61 (N): CA 56.137 56.137 55.936 0.201 RESID 61 (N): CB 37.892 37.892 37.820 0.072 RESID 61 (N): H 8.423 8.423 8.562 -0.139 RESID 62 (N): N 119.601 119.601 118.526 1.075 RESID 62 (N): HA 4.386 4.386 4.486 -0.100 RESID 62 (N): CA 55.792 55.792 55.370 0.422 RESID 62 (N): CB 38.785 38.785 38.812 -0.028 RESID 62 (N): H 7.842 7.842 7.600 0.242 RESID 63 (V): N 119.736 119.736 114.729 5.007 RESID 63 (V): HA 3.578 3.578 3.934 -0.356 RESID 63 (V): CA 65.435 65.435 64.014 1.421 RESID 63 (V): CB 31.940 31.940 32.082 -0.142 RESID 63 (V): H 8.236 8.236 7.549 0.687 RESID 64 (T): N 106.873 106.873 111.720 -4.847 RESID 64 (T): HA 3.741 3.741 4.412 -0.671 RESID 64 (T): C 176.700 176.700 176.228 0.472 RESID 64 (T): CA 63.553 63.553 61.619 1.934 RESID 64 (T): CB 69.964 69.964 69.261 0.703 RESID 64 (T): H 7.489 7.489 7.358 0.131 RESID 65 (K): N 117.048 117.048 127.643 -10.595 RESID 65 (K): HA 3.834 3.834 4.044 -0.210 RESID 65 (K): C 176.900 176.900 176.796 0.104 RESID 65 (K): CA 57.080 57.080 57.000 0.080 RESID 65 (K): CB 30.114 30.114 30.931 -0.817 RESID 65 (K): H 7.486 7.486 8.717 -1.231 RESID 66 (G): N 105.864 105.864 107.100 -1.236 RESID 66 (G): C 175.300 175.300 174.157 1.143 RESID 66 (G): CA 45.113 45.113 45.206 -0.093 RESID 66 (G): H 7.916 7.916 7.889 0.027 RESID 67 (E): N 120.432 120.432 122.742 -2.310 RESID 67 (E): HA 4.199 4.199 4.231 -0.032 RESID 67 (E): C 175.900 175.900 175.167 0.733 RESID 67 (E): CA 56.148 56.148 55.587 0.560 RESID 67 (E): CB 30.096 30.096 29.217 0.879 RESID 67 (E): H 7.497 7.497 8.138 -0.641 RESID 68 (N): N 119.053 119.053 123.103 -4.050 RESID 68 (N): HA 4.684 4.684 4.531 0.153 RESID 68 (N): C 174.600 174.600 175.062 -0.462 RESID 68 (N): CA 53.020 53.020 53.374 -0.354 RESID 68 (N): CB 37.355 37.355 38.968 -1.613 RESID 68 (N): H 8.575 8.575 7.947 0.628 RESID 69 (G): N 110.097 110.097 111.391 -1.294 RESID 69 (G): C 171.800 171.800 173.291 -1.491 RESID 69 (G): CA 43.903 43.903 44.669 -0.766 RESID 69 (G): H 7.195 7.195 8.185 -0.990 RESID 70 (V): N 121.816 121.816 118.164 3.652 RESID 70 (V): HA 3.542 3.542 4.320 -0.778 RESID 70 (V): C 175.200 175.200 175.433 -0.233 RESID 70 (V): CA 62.807 62.807 61.148 1.659 RESID 70 (V): CB 32.625 32.625 32.426 0.199 RESID 70 (V): H 9.166 9.166 8.120 1.046 RESID 71 (S): N 124.469 124.469 121.277 3.192 RESID 71 (S): HA 4.719 4.719 4.556 0.163 RESID 71 (S): C 174.700 174.700 176.012 -1.312 RESID 71 (S): CA 56.645 56.645 57.173 -0.528 RESID 71 (S): CB 65.072 65.072 64.903 0.169 RESID 71 (S): H 8.748 8.748 8.378 0.370 RESID 72 (F): N 123.011 123.011 119.937 3.074 RESID 72 (F): HA 3.637 3.637 4.471 -0.834 RESID 72 (F): C 176.800 176.800 177.913 -1.113 RESID 72 (F): CA 61.722 61.722 62.194 -0.472 RESID 72 (F): CB 38.009 38.009 38.776 -0.767 RESID 72 (F): H 9.167 9.167 8.905 0.262 RESID 73 (D): N 116.787 116.787 117.069 -0.282 RESID 73 (D): HA 3.941 3.941 4.379 -0.438 RESID 73 (D): C 178.900 178.900 178.050 0.850 RESID 73 (D): CA 57.564 57.564 56.563 1.001 RESID 73 (D): CB 40.400 40.400 40.048 0.352 RESID 73 (D): H 8.256 8.256 8.693 -0.437 RESID 74 (N): N 119.445 119.445 119.794 -0.349 RESID 74 (N): HA 4.452 4.452 4.378 0.074 RESID 74 (N): C 177.600 177.600 177.301 0.299 RESID 74 (N): CA 55.282 55.282 55.754 -0.472 RESID 74 (N): CB 37.071 37.071 38.828 -1.757 RESID 74 (N): H 7.566 7.566 7.600 -0.034 RESID 75 (Y): N 125.730 125.730 120.790 4.940 RESID 75 (Y): HA 3.835 3.835 4.014 -0.179 RESID 75 (Y): C 176.200 176.200 177.340 -1.140 RESID 75 (Y): CA 62.040 62.040 61.659 0.381 RESID 75 (Y): CB 38.956 38.956 38.692 0.264 RESID 75 (Y): H 8.566 8.566 8.465 0.101 RESID 76 (V): N 119.563 119.563 118.861 0.702 RESID 76 (V): HA 2.514 2.514 3.323 -0.809 RESID 76 (V): C 177.100 177.100 177.695 -0.595 RESID 76 (V): CA 66.698 66.698 66.216 0.482 RESID 76 (V): CB 31.477 31.477 31.327 0.150 RESID 76 (V): H 8.183 8.183 7.564 0.619 RESID 77 (Q): N 116.604 116.604 118.516 -1.912 RESID 77 (Q): HA 3.666 3.666 4.201 -0.535 RESID 77 (Q): C 177.700 177.700 176.616 1.084 RESID 77 (Q): CA 58.942 58.942 58.644 0.298 RESID 77 (Q): CB 28.026 28.026 28.841 -0.815 RESID 77 (Q): H 7.252 7.252 8.304 -1.052 RESID 78 (Y): N 119.637 119.637 117.069 2.568 RESID 78 (Y): HA 4.089 4.089 4.371 -0.282 RESID 78 (Y): C 177.300 177.300 176.450 0.850 RESID 78 (Y): CA 61.104 61.104 59.793 1.311 RESID 78 (Y): CB 38.676 38.676 39.062 -0.386 RESID 78 (Y): H 7.546 7.546 7.558 -0.012 RESID 79 (M): N 117.108 117.108 120.001 -2.893 RESID 79 (M): HA 3.733 3.733 3.970 -0.237 RESID 79 (M): C 169.500 169.500 177.052 -7.552 RESID 79 (M): CA 55.881 55.881 56.918 -1.037 RESID 79 (M): CB 31.061 31.061 33.188 -2.127 RESID 79 (M): H 8.167 8.167 8.074 0.093 RESID 80 (K): N 120.568 120.568 119.943 0.625 RESID 80 (K): HA 3.958 3.958 3.912 0.046 RESID 80 (K): C 178.100 178.100 178.778 -0.678 RESID 80 (K): CA 58.844 58.844 60.097 -1.253 RESID 80 (K): CB 32.027 32.027 32.362 -0.335 RESID 80 (K): H 8.287 8.287 8.369 -0.082 RESID 81 (E): N 119.434 119.434 118.126 1.308 RESID 81 (E): HA 3.987 3.987 4.358 -0.371 RESID 81 (E): C 178.400 178.400 179.016 -0.616 RESID 81 (E): CA 58.205 58.205 59.171 -0.966 RESID 81 (E): CB 29.297 29.297 28.776 0.521 RESID 81 (E): H 7.466 7.466 7.714 -0.248 RESID 82 (K): N 119.075 119.075 118.252 0.823 RESID 82 (K): HA 3.944 3.944 4.158 -0.214 RESID 82 (K): CA 56.567 56.567 57.856 -1.289 RESID 82 (K): CB 31.055 31.055 32.140 -1.085 RESID 82 (K): H 7.665 7.665 8.010 -0.345 RESID 83 (N): N 118.984 118.984 115.362 3.622 RESID 83 (N): HA 4.533 4.533 4.488 0.045 RESID 83 (N): C 177.400 177.400 176.101 1.299 RESID 83 (N): CA 54.286 54.286 55.335 -1.049 RESID 83 (N): CB 39.094 39.094 39.047 0.047 RESID 83 (N): H 7.873 7.873 7.783 0.090 RESID 84 (D): N 121.016 121.016 118.781 2.235 RESID 84 (D): HA 4.482 4.482 4.599 -0.117 RESID 84 (D): CA 54.956 54.956 55.474 -0.518 RESID 84 (D): CB 40.994 40.994 40.861 0.133 RESID 84 (D): H 7.934 7.934 8.140 -0.206 RESID 85 (E): N 120.466 120.466 120.934 -0.468 RESID 85 (E): HA 4.107 4.107 4.115 -0.008 RESID 85 (E): CA 56.722 56.722 58.239 -1.516 RESID 85 (E): CB 30.231 30.231 30.194 0.037 RESID 85 (E): H 7.866 7.866 8.384 -0.518 RESID 86 (N): N 120.117 120.117 115.873 4.244 RESID 86 (N): HA 4.752 4.752 5.045 -0.293 RESID 86 (N): CA 51.239 51.239 50.496 0.743 RESID 86 (N): CB 38.680 38.680 38.516 0.164 RESID 86 (N): H 8.025 8.025 8.096 -0.071 RESID 87 (P): HA 4.358 4.358 4.366 -0.008 RESID 87 (P): CA 62.726 62.726 63.171 -0.445 RESID 87 (P): CB 31.865 31.865 32.358 -0.494 RESID 88 (S): N 117.728 117.728 115.150 2.578 RESID 88 (S): CA 56.104 56.104 56.036 0.068 RESID 88 (S): CB 63.529 63.529 63.477 0.052 RESID 88 (S): H 8.127 8.127 8.752 -0.625 RESID 89 (P): HA 4.118 4.118 4.495 -0.377 RESID 89 (P): C 178.100 178.100 176.631 1.469 RESID 89 (P): CA 65.267 65.267 62.785 2.482 RESID 89 (P): CB 31.768 31.768 31.438 0.330 RESID 90 (E): N 118.598 118.598 119.432 -0.834 RESID 90 (E): HA 4.013 4.013 3.981 0.032 RESID 90 (E): C 178.500 178.500 178.693 -0.193 RESID 90 (E): CA 59.204 59.204 59.387 -0.183 RESID 90 (E): CB 29.188 29.188 28.040 1.149 RESID 90 (E): H 8.457 8.457 8.666 -0.209 RESID 91 (Q): N 120.629 120.629 118.554 2.075 RESID 91 (Q): HA 4.060 4.060 4.262 -0.202 RESID 91 (Q): C 178.200 178.200 178.268 -0.068 RESID 91 (Q): CA 57.928 57.928 57.861 0.067 RESID 91 (Q): CB 28.938 28.938 27.976 0.963 RESID 91 (Q): H 7.823 7.823 8.538 -0.715 RESID 92 (L): N 120.262 120.262 119.937 0.325 RESID 92 (L): HA 3.701 3.701 4.234 -0.533 RESID 92 (L): C 177.700 177.700 177.765 -0.065 RESID 92 (L): CA 57.184 57.184 56.588 0.596 RESID 92 (L): CB 41.137 41.137 42.020 -0.882 RESID 92 (L): H 7.962 7.962 7.374 0.588 RESID 93 (N): N 117.378 117.378 116.268 1.110 RESID 93 (N): HA 4.401 4.401 4.571 -0.170 RESID 93 (N): C 177.600 177.600 176.122 1.478 RESID 93 (N): CA 56.630 56.630 55.821 0.809 RESID 93 (N): CB 38.732 38.732 39.303 -0.571 RESID 93 (N): H 8.258 8.258 8.154 0.104 RESID 94 (E): N 120.196 120.196 121.112 -0.916 RESID 94 (E): HA 4.032 4.032 4.221 -0.189 RESID 94 (E): C 178.800 178.800 179.106 -0.306 RESID 94 (E): CA 59.097 59.097 59.021 0.076 RESID 94 (E): CB 29.446 29.446 30.168 -0.722 RESID 94 (E): H 7.732 7.732 7.514 0.218 RESID 95 (I): N 120.690 120.690 120.483 0.207 RESID 95 (I): HA 3.746 3.746 3.868 -0.122 RESID 95 (I): C 178.500 178.500 178.148 0.352 RESID 95 (I): CA 64.361 64.361 62.809 1.552 RESID 95 (I): CB 38.351 38.351 37.131 1.220 RESID 95 (I): H 7.655 7.655 8.085 -0.430 RESID 96 (F): N 119.593 119.593 120.595 -1.002 RESID 96 (F): HA 4.208 4.208 4.055 0.153 RESID 96 (F): C 177.500 177.500 176.705 0.795 RESID 96 (F): CA 58.841 58.841 62.208 -3.367 RESID 96 (F): CB 37.592 37.592 38.975 -1.383 RESID 96 (F): H 8.372 8.372 7.897 0.475 RESID 97 (S): N 113.979 113.979 111.962 2.017 RESID 97 (S): HA 4.131 4.131 4.282 -0.151 RESID 97 (S): C 175.900 175.900 174.908 0.992 RESID 97 (S): CA 61.348 61.348 60.221 1.127 RESID 97 (S): CB 63.133 63.133 63.192 -0.059 RESID 97 (S): H 8.066 8.066 7.973 0.093 RESID 98 (T): N 114.590 114.590 117.216 -2.626 RESID 98 (T): HA 4.218 4.218 4.271 -0.053 RESID 98 (T): C 176.000 176.000 175.599 0.401 RESID 98 (T): CA 64.178 64.178 65.208 -1.030 RESID 98 (T): CB 69.359 69.359 69.489 -0.130 RESID 98 (T): H 7.558 7.558 7.602 -0.044 RESID 99 (I): N 119.971 119.971 116.393 3.578 RESID 99 (I): HA 4.022 4.022 4.169 -0.147 RESID 99 (I): C 176.200 176.200 176.409 -0.209 RESID 99 (I): CA 62.832 62.832 62.323 0.509 RESID 99 (I): CB 38.723 38.723 38.028 0.695 RESID 99 (I): H 7.710 7.710 8.080 -0.370 RESID 100 (A): N 124.270 124.270 122.113 2.157 RESID 100 (A): HA 4.118 4.118 4.064 0.054 RESID 100 (A): CA 52.661 52.661 51.337 1.324 RESID 100 (A): CB 18.923 18.923 18.329 0.594 RESID 100 (A): H 8.022 8.022 7.561 0.461 RESID 101 (A): N 121.274 121.274 122.063 -0.789 RESID 101 (A): HA 4.109 4.109 4.021 0.088 RESID 101 (A): CA 53.408 53.408 53.090 0.318 RESID 101 (A): CB 18.232 18.232 17.007 1.225 RESID 101 (A): H 7.453 7.453 7.654 -0.201 RESID 102 (G): N 108.895 108.895 109.846 -0.951 RESID 102 (G): C 174.400 174.400 174.305 0.095 RESID 102 (G): CA 45.494 45.494 44.958 0.536 RESID 102 (G): H 8.505 8.505 8.379 0.126 RESID 103 (K): N 120.273 120.273 119.914 0.359 RESID 103 (K): HA 4.492 4.492 4.883 -0.391 RESID 103 (K): C 176.400 176.400 175.439 0.961 RESID 103 (K): CA 55.928 55.928 54.554 1.374 RESID 103 (K): CB 33.927 33.927 34.769 -0.842 RESID 103 (K): H 7.840 7.840 8.074 -0.234 RESID 104 (D): N 120.706 120.706 118.435 2.271 RESID 104 (D): HA 4.499 4.499 4.373 0.126 RESID 104 (D): C 175.300 175.300 175.845 -0.545 RESID 104 (D): CA 54.989 54.989 55.409 -0.420 RESID 104 (D): CB 41.292 41.292 41.646 -0.354 RESID 104 (D): H 8.533 8.533 8.783 -0.250 RESID 105 (S): N 111.957 111.957 115.477 -3.520 RESID 105 (S): HA 4.798 4.798 4.960 -0.162 RESID 105 (S): C 174.400 174.400 173.562 0.838 RESID 105 (S): CA 57.085 57.085 57.723 -0.638 RESID 105 (S): CB 64.825 64.825 64.699 0.126 RESID 105 (S): H 7.593 7.593 7.831 -0.238 RESID 106 (I): N 117.998 117.998 126.819 -8.821 RESID 106 (I): HA 4.881 4.881 4.563 0.318 RESID 106 (I): CA 58.828 58.828 59.642 -0.814 RESID 106 (I): CB 41.368 41.368 40.273 1.095 RESID 106 (I): H 8.603 8.603 9.162 -0.559 RESID 107 (T): HA 4.861 4.861 4.787 0.074 RESID 107 (T): CA 59.889 59.889 60.561 -0.672 RESID 107 (T): CB 72.297 72.297 70.503 1.794 RESID 108 (E): N 122.308 122.308 122.617 -0.309 RESID 108 (E): HA 3.977 3.977 4.031 -0.054 RESID 108 (E): CA 60.890 60.890 60.643 0.247 RESID 108 (E): CB 29.526 29.526 29.456 0.070 RESID 108 (E): H 9.466 9.466 9.574 -0.108 RESID 109 (T): N 115.054 115.054 113.800 1.254 RESID 109 (T): HA 3.996 3.996 4.085 -0.089 RESID 109 (T): CA 66.447 66.447 66.475 -0.028 RESID 109 (T): CB 68.440 68.440 68.309 0.131 RESID 109 (T): H 8.056 8.056 8.375 -0.319 RESID 110 (D): N 122.782 122.782 122.277 0.505 RESID 110 (D): HA 4.239 4.239 4.549 -0.310 RESID 110 (D): CA 57.660 57.660 56.654 1.006 RESID 110 (D): CB 41.009 41.009 40.969 0.039 RESID 110 (D): H 7.724 7.724 7.816 -0.092 RESID 111 (M): N 118.815 118.815 118.666 0.149 RESID 111 (M): HA 3.697 3.697 4.212 -0.515 RESID 111 (M): CA 60.349 60.349 59.501 0.848 RESID 111 (M): CB 34.330 34.330 33.217 1.113 RESID 111 (M): H 7.838 7.838 7.966 -0.128 RESID 112 (Q): N 119.936 119.936 117.376 2.560 RESID 112 (Q): HA 4.003 4.003 4.402 -0.399 RESID 112 (Q): CA 58.941 58.941 58.211 0.731 RESID 112 (Q): CB 28.308 28.308 28.374 -0.066 RESID 112 (Q): H 8.306 8.306 8.637 -0.331 RESID 113 (K): N 122.060 122.060 120.234 1.826 RESID 113 (K): HA 3.978 3.978 4.110 -0.132 RESID 113 (K): CA 58.991 58.991 58.141 0.850 RESID 113 (K): CB 32.169 32.169 31.680 0.489 RESID 113 (K): H 8.372 8.372 7.880 0.492 RESID 114 (A): N 119.673 119.673 120.678 -1.005 RESID 114 (A): HA 4.253 4.253 4.386 -0.133 RESID 114 (A): C 177.400 177.400 177.693 -0.293 RESID 114 (A): CA 52.116 52.116 51.977 0.140 RESID 114 (A): CB 19.202 19.202 18.673 0.529 RESID 114 (A): H 7.403 7.403 7.572 -0.169 RESID 115 (G): N 131.200 131.200 106.658 24.542 RESID 115 (G): C 175.300 175.300 174.569 0.731 RESID 115 (G): CA 45.484 45.484 45.173 0.311 RESID 115 (G): H 7.735 7.735 7.698 0.037 RESID 116 (M): N 118.811 118.811 120.754 -1.943 RESID 116 (M): HA 4.225 4.225 4.568 -0.343 RESID 116 (M): C 175.600 175.600 176.206 -0.606 RESID 116 (M): CA 56.950 56.950 54.539 2.411 RESID 116 (M): CB 33.851 33.851 31.328 2.523 RESID 116 (M): H 7.489 7.489 7.526 -0.037 RESID 117 (S): N 118.393 118.393 120.319 -1.926 RESID 117 (S): HA 4.374 4.374 4.490 -0.116 RESID 117 (S): C 174.800 174.800 174.999 -0.199 RESID 117 (S): CA 56.930 56.930 57.371 -0.441 RESID 117 (S): CB 65.623 65.623 65.524 0.099 RESID 117 (S): H 8.537 8.537 9.085 -0.548 RESID 118 (A): N 124.185 124.185 127.301 -3.116 RESID 118 (A): HA 3.946 3.946 4.113 -0.167 RESID 118 (A): C 170.200 170.200 179.317 -9.117 RESID 118 (A): CA 55.627 55.627 55.274 0.353 RESID 118 (A): CB 17.964 17.964 18.922 -0.958 RESID 118 (A): H 8.824 8.824 8.904 -0.080 RESID 119 (E): N 117.484 117.484 117.547 -0.063 RESID 119 (E): HA 3.954 3.954 3.966 -0.012 RESID 119 (E): C 169.700 169.700 179.187 -9.487 RESID 119 (E): CA 60.016 60.016 59.557 0.459 RESID 119 (E): CB 28.990 28.990 29.005 -0.015 RESID 119 (E): H 8.747 8.747 8.701 0.046 RESID 120 (Q): N 121.575 121.575 118.223 3.352 RESID 120 (Q): HA 3.932 3.932 4.115 -0.183 RESID 120 (Q): C 177.900 177.900 178.290 -0.390 RESID 120 (Q): CA 59.022 59.022 58.328 0.694 RESID 120 (Q): CB 28.870 28.870 29.132 -0.262 RESID 120 (Q): H 7.716 7.716 7.661 0.055 RESID 121 (I): N 120.829 120.829 120.771 0.058 RESID 121 (I): HA 3.511 3.511 3.659 -0.148 RESID 121 (I): CA 65.948 65.948 65.000 0.948 RESID 121 (I): CB 38.026 38.026 37.678 0.348 RESID 121 (I): H 8.282 8.282 8.009 0.273 RESID 122 (E): N 119.183 119.183 120.287 -1.104 RESID 122 (E): HA 3.760 3.760 3.952 -0.192 RESID 122 (E): C 178.900 178.900 178.253 0.647 RESID 122 (E): CA 59.188 59.188 59.212 -0.024 RESID 122 (E): CB 28.963 28.963 29.081 -0.118 RESID 122 (E): H 8.192 8.192 8.472 -0.280 RESID 123 (Y): N 120.766 120.766 119.528 1.238 RESID 123 (Y): HA 4.010 4.010 4.218 -0.208 RESID 123 (Y): C 177.700 177.700 177.473 0.227 RESID 123 (Y): CA 61.797 61.797 61.130 0.667 RESID 123 (Y): CB 37.919 37.919 38.806 -0.887 RESID 123 (Y): H 7.637 7.637 7.614 0.023 RESID 124 (V): N 122.269 122.269 119.139 3.130 RESID 124 (V): HA 3.139 3.139 3.216 -0.077 RESID 124 (V): C 170.900 170.900 177.497 -6.597 RESID 124 (V): CA 67.172 67.172 66.615 0.557 RESID 124 (V): CB 31.308 31.308 31.432 -0.124 RESID 124 (V): H 7.976 7.976 8.084 -0.108 RESID 125 (K): N 117.140 117.140 115.875 1.265 RESID 125 (K): HA 3.189 3.189 4.602 -1.413 RESID 125 (K): CA 58.878 58.878 57.942 0.936 RESID 125 (K): CB 32.179 32.179 32.247 -0.068 RESID 125 (K): H 7.967 7.967 8.326 -0.359 RESID 126 (A): N 118.076 118.076 121.124 -3.048 RESID 126 (A): HA 4.174 4.174 4.367 -0.193 RESID 126 (A): C 178.500 178.500 178.169 0.331 RESID 126 (A): CA 52.910 52.910 53.313 -0.404 RESID 126 (A): CB 19.425 19.425 19.375 0.049 RESID 126 (A): H 7.386 7.386 7.629 -0.243 RESID 127 (N): N 114.608 114.608 116.049 -1.441 RESID 127 (N): HA 4.647 4.647 4.752 -0.105 RESID 127 (N): C 173.900 173.900 175.003 -1.103 RESID 127 (N): CA 54.749 54.749 53.325 1.424 RESID 127 (N): CB 41.696 41.696 40.962 0.734 RESID 127 (N): H 7.276 7.276 7.672 -0.396 RESID 128 (L): N 122.909 122.909 121.434 1.475 RESID 128 (L): HA 4.529 4.529 4.887 -0.358 RESID 128 (L): CA 53.867 53.867 51.537 2.330 RESID 128 (L): CB 41.539 41.539 43.040 -1.501 RESID 128 (L): H 7.985 7.985 8.133 -0.148 RESID 129 (P): HA 4.448 4.448 4.836 -0.388 RESID 129 (P): C 177.500 177.500 175.771 1.729 RESID 129 (P): CA 62.193 62.193 62.062 0.131 RESID 129 (P): CB 32.142 32.142 32.782 -0.640 RESID 130 (Q): N 122.257 122.257 119.546 2.711 RESID 130 (Q): HA 4.110 4.110 4.639 -0.529 RESID 130 (Q): CA 56.201 56.201 53.503 2.698 RESID 130 (Q): CB 30.013 30.013 29.736 0.277 RESID 130 (Q): H 8.493 8.493 8.371 0.122 RESID 131 (K): N 125.905 125.905 125.674 0.231 RESID 131 (K): HA 4.181 4.181 4.188 -0.007 RESID 131 (K): C 176.400 176.400 177.124 -0.724 RESID 131 (K): CA 56.137 56.137 55.870 0.267 RESID 131 (K): CB 35.078 35.078 30.982 4.096 RESID 131 (K): H 8.180 8.180 8.455 -0.275 RESID 132 (G): N 123.073 123.073 115.614 7.459 RESID 132 (G): H 8.071 8.071 8.485 -0.414 RESID 133 (D): CA 54.013 54.013 53.100 0.913 RESID 133 (D): CB 40.622 40.622 43.255 -2.633 RESID 134 (G): N 108.689 108.689 109.077 -0.388 RESID 134 (G): CA 45.194 45.194 44.750 0.444 RESID 134 (G): H 7.729 7.729 8.108 -0.379 RESID 135 (Y): HA 4.723 4.723 4.593 0.130 RESID 135 (Y): C 175.300 175.300 176.016 -0.716 RESID 135 (Y): CA 58.138 58.138 58.673 -0.535 RESID 135 (Y): CB 40.943 40.943 38.569 2.374 RESID 136 (D): N 122.768 122.768 126.865 -4.097 RESID 136 (D): HA 4.547 4.547 4.878 -0.331 RESID 136 (D): C 175.100 175.100 177.779 -2.679 RESID 136 (D): CA 52.882 52.882 53.842 -0.960 RESID 136 (D): CB 41.308 41.308 40.919 0.389 RESID 136 (D): H 8.737 8.737 9.064 -0.327 RESID 137 (Y): N 124.052 124.052 125.438 -1.386 RESID 137 (Y): HA 4.218 4.218 4.442 -0.224 RESID 137 (Y): C 176.000 176.000 176.231 -0.231 RESID 137 (Y): CA 58.786 58.786 58.999 -0.213 RESID 137 (Y): CB 38.481 38.481 37.509 0.972 RESID 137 (Y): H 7.526 7.526 8.264 -0.738 RESID 138 (A): N 124.484 124.484 121.912 2.572 RESID 138 (A): HA 3.867 3.867 4.083 -0.216 RESID 138 (A): CA 54.520 54.520 53.315 1.206 RESID 138 (A): CB 18.142 18.142 17.350 0.792 RESID 138 (A): H 7.839 7.839 7.853 -0.014 RESID 139 (A): N 119.418 119.418 122.028 -2.610 RESID 139 (A): HA 4.070 4.070 4.090 -0.020 RESID 139 (A): CA 53.304 53.304 55.312 -2.008 RESID 139 (A): CB 18.856 18.856 18.360 0.496 RESID 139 (A): H 7.632 7.632 7.959 -0.327 RESID 140 (W): N 119.411 119.411 120.270 -0.859 RESID 140 (W): HA 4.443 4.443 4.376 0.067 RESID 140 (W): C 169.900 169.900 177.334 -7.434 RESID 140 (W): CA 58.403 58.403 62.142 -3.740 RESID 140 (W): CB 30.053 30.053 29.605 0.448 RESID 140 (W): H 7.618 7.618 7.847 -0.229 RESID 141 (V): N 119.003 119.003 117.108 1.895 RESID 141 (V): HA 3.788 3.788 3.561 0.227 RESID 141 (V): C 177.600 177.600 176.792 0.808 RESID 141 (V): CA 62.843 62.843 63.519 -0.676 RESID 141 (V): CB 32.438 32.438 31.488 0.950 RESID 141 (V): H 7.715 7.715 8.228 -0.513 RESID 142 (K): N 123.396 123.396 118.661 4.735 RESID 142 (K): HA 4.183 4.183 4.223 -0.040 RESID 142 (K): CA 56.610 56.610 57.662 -1.052 RESID 142 (K): CB 32.952 32.952 32.483 0.469 RESID 142 (K): H 7.655 7.655 8.061 -0.406 RESID 143 (T): N 114.838 114.838 112.650 2.188 RESID 143 (T): HA 4.262 4.262 4.393 -0.131 RESID 143 (T): CA 61.601 61.601 63.104 -1.503 RESID 143 (T): CB 69.843 69.843 70.865 -1.022 RESID 143 (T): H 7.904 7.904 7.679 0.225 N HA C CA CB H RESID 3 (S): 5.874 ----- 1.382 -3.448 -0.291 -0.691 RESID 4 (S): -0.466 -0.322 -0.870 0.587 0.399 -0.434 RESID 5 (G): -5.923 ----- 2.420 -0.823 ----- -0.569 RESID 6 (V): -5.008 -0.073 ----- 0.685 -0.548 -0.257 RESID 7 (T): -5.540 -0.139 ----- -0.298 0.540 -0.337 RESID 8 (A): -5.912 -0.193 ----- 0.539 -0.594 0.077 RESID 9 (E): -0.449 -0.022 -9.237 0.678 -0.523 0.824 RESID 10 (Q): 1.624 -0.792 -1.089 -0.442 -0.009 0.128 RESID 11 (M): 3.560 -0.174 1.691 -0.988 -1.678 0.339 RESID 12 (Q): 1.193 -0.086 0.574 0.858 -1.505 -0.077 RESID 13 (E): 0.359 0.035 -8.846 0.122 -0.790 -0.304 RESID 14 (F): 0.507 0.742 1.365 -2.047 -0.798 -0.152 RESID 15 (K): 1.634 1.023 0.032 -0.249 0.538 1.287 RESID 16 (Q): -1.174 0.227 -8.743 0.452 0.256 0.276 RESID 17 (S): 0.267 0.120 -1.984 -0.358 -0.124 0.206 RESID 18 (F): 3.913 -1.405 -0.314 4.078 1.597 0.641 RESID 19 (D): -6.867 0.401 0.212 -0.032 0.728 0.358 RESID 20 (A): -0.366 0.020 -8.873 0.240 -0.539 -0.070 RESID 21 (F): -0.555 -0.295 0.042 1.173 0.189 -0.399 RESID 22 (D): 1.451 -0.617 0.482 -0.930 -6.158 -0.437 RESID 23 (G): -0.042 ----- -0.861 0.202 ----- -1.323 RESID 24 (N): -5.137 -0.013 0.739 -1.800 -3.446 -1.026 RESID 25 (H): -0.225 -0.324 -0.435 -0.738 -0.240 -1.701 RESID 26 (D): -2.585 0.003 ----- -2.245 -0.112 -0.230 RESID 27 (G): 8.641 ----- 0.305 0.989 ----- 1.686 RESID 28 (I): 2.658 0.168 2.652 0.210 1.656 0.601 RESID 29 (L): 5.469 0.284 1.155 -0.230 -4.761 0.261 RESID 30 (D): 2.588 -0.048 -1.767 -1.250 -2.906 0.162 RESID 31 (K): -7.397 -0.154 -8.237 1.420 0.295 -0.416 RESID 32 (L): 0.298 0.238 -0.687 -0.384 -0.498 -0.339 RESID 33 (E): 5.548 -0.046 ----- 0.724 1.964 0.720 RESID 34 (F): -3.830 0.011 -0.260 -0.102 -2.048 0.935 RESID 35 (R): 2.965 -0.038 1.080 -0.254 0.313 -0.967 RESID 36 (S): -0.303 -0.308 ----- 0.677 -0.487 -0.007 RESID 37 (C): 1.336 -1.010 ----- -2.412 -1.602 -0.734 RESID 38 (L): -0.141 -0.142 -8.466 0.727 -0.034 -0.192 RESID 39 (S): -0.395 -0.460 1.235 0.605 -0.565 0.757 RESID 40 (S): 2.157 -0.104 -0.033 1.519 0.420 -0.076 RESID 41 (M): -1.673 -0.013 0.095 0.201 0.388 -0.228 RESID 42 (G): 0.525 ----- 1.230 0.604 ----- -0.221 RESID 43 (L): -1.370 -0.518 -0.939 0.240 -0.709 -0.357 RESID 44 (I): -3.034 -0.116 0.043 -1.628 2.747 -0.669 RESID 45 (D): -4.664 -0.399 -0.636 1.431 -4.046 -0.223 RESID 46 (I): -0.287 -0.247 -0.348 -1.153 2.772 -0.649 RESID 47 (D): 3.728 0.025 0.199 -2.144 0.342 0.013 RESID 48 (F): 1.255 -0.362 1.143 1.168 0.757 0.295 RESID 49 (T): 1.935 -0.549 -0.665 1.520 -0.939 -0.073 RESID 50 (G): -0.655 ----- ----- -0.229 ----- -1.958 RESID 51 (G): -0.194 ----- ----- 0.363 ----- 0.269 RESID 52 (E): 2.511 0.270 -0.118 -2.335 2.716 0.315 RESID 53 (D): 1.026 -0.036 -1.598 -0.801 0.582 0.133 RESID 54 (A): 1.425 -0.149 -8.296 0.795 0.406 0.226 RESID 55 (Q): -0.558 -0.008 0.901 -0.206 -0.470 0.327 RESID 56 (Y): 0.459 0.126 -0.569 -0.580 -0.695 0.216 RESID 57 (D): 0.211 -0.525 0.269 0.247 -0.647 0.522 RESID 58 (A): -1.076 -0.065 -9.786 0.013 -0.554 -0.592 RESID 59 (I): 1.337 0.114 0.333 -0.074 1.026 0.010 RESID 60 (Y): -0.070 -0.151 0.917 0.976 -0.372 0.011 RESID 61 (N): 0.787 -0.226 -0.507 0.201 0.072 -0.139 RESID 62 (N): 1.075 -0.100 ----- 0.422 -0.028 0.242 RESID 63 (V): 5.007 -0.356 ----- 1.421 -0.142 0.687 RESID 64 (T): -4.847 -0.671 0.472 1.934 0.703 0.131 RESID 65 (K): -10.595 -0.210 0.104 0.080 -0.817 -1.231 RESID 66 (G): -1.236 ----- 1.143 -0.093 ----- 0.027 RESID 67 (E): -2.310 -0.032 0.733 0.560 0.879 -0.641 RESID 68 (N): -4.050 0.153 -0.462 -0.354 -1.613 0.628 RESID 69 (G): -1.294 ----- -1.491 -0.766 ----- -0.990 RESID 70 (V): 3.652 -0.778 -0.233 1.659 0.199 1.046 RESID 71 (S): 3.192 0.163 -1.312 -0.528 0.169 0.370 RESID 72 (F): 3.074 -0.834 -1.113 -0.472 -0.767 0.262 RESID 73 (D): -0.282 -0.438 0.850 1.001 0.352 -0.437 RESID 74 (N): -0.349 0.074 0.299 -0.472 -1.757 -0.034 RESID 75 (Y): 4.940 -0.179 -1.140 0.381 0.264 0.101 RESID 76 (V): 0.702 -0.809 -0.595 0.482 0.150 0.619 RESID 77 (Q): -1.912 -0.535 1.084 0.298 -0.815 -1.052 RESID 78 (Y): 2.568 -0.282 0.850 1.311 -0.386 -0.012 RESID 79 (M): -2.893 -0.237 -7.552 -1.037 -2.127 0.093 RESID 80 (K): 0.625 0.046 -0.678 -1.253 -0.335 -0.082 RESID 81 (E): 1.308 -0.371 -0.616 -0.966 0.521 -0.248 RESID 82 (K): 0.823 -0.214 ----- -1.289 -1.085 -0.345 RESID 83 (N): 3.622 0.045 1.299 -1.049 0.047 0.090 RESID 84 (D): 2.235 -0.117 ----- -0.518 0.133 -0.206 RESID 85 (E): -0.468 -0.008 ----- -1.516 0.037 -0.518 RESID 86 (N): 4.244 -0.293 ----- 0.743 0.164 -0.071 RESID 87 (P): ----- -0.008 ----- -0.445 -0.494 ----- RESID 88 (S): 2.578 ----- ----- 0.068 0.052 -0.625 RESID 89 (P): ----- -0.377 1.469 2.482 0.330 ----- RESID 90 (E): -0.834 0.032 -0.193 -0.183 1.149 -0.209 RESID 91 (Q): 2.075 -0.202 -0.068 0.067 0.963 -0.715 RESID 92 (L): 0.325 -0.533 -0.065 0.596 -0.882 0.588 RESID 93 (N): 1.110 -0.170 1.478 0.809 -0.571 0.104 RESID 94 (E): -0.916 -0.189 -0.306 0.076 -0.722 0.218 RESID 95 (I): 0.207 -0.122 0.352 1.552 1.220 -0.430 RESID 96 (F): -1.002 0.153 0.795 -3.367 -1.383 0.475 RESID 97 (S): 2.017 -0.151 0.992 1.127 -0.059 0.093 RESID 98 (T): -2.626 -0.053 0.401 -1.030 -0.130 -0.044 RESID 99 (I): 3.578 -0.147 -0.209 0.509 0.695 -0.370 RESID 100 (A): 2.157 0.054 ----- 1.324 0.594 0.461 RESID 101 (A): -0.789 0.088 ----- 0.318 1.225 -0.201 RESID 102 (G): -0.951 ----- 0.095 0.536 ----- 0.126 RESID 103 (K): 0.359 -0.391 0.961 1.374 -0.842 -0.234 RESID 104 (D): 2.271 0.126 -0.545 -0.420 -0.354 -0.250 RESID 105 (S): -3.520 -0.162 0.838 -0.638 0.126 -0.238 RESID 106 (I): -8.821 0.318 ----- -0.814 1.095 -0.559 RESID 107 (T): ----- 0.074 ----- -0.672 1.794 ----- RESID 108 (E): -0.309 -0.054 ----- 0.247 0.070 -0.108 RESID 109 (T): 1.254 -0.089 ----- -0.028 0.131 -0.319 RESID 110 (D): 0.505 -0.310 ----- 1.006 0.039 -0.092 RESID 111 (M): 0.149 -0.515 ----- 0.848 1.113 -0.128 RESID 112 (Q): 2.560 -0.399 ----- 0.731 -0.066 -0.331 RESID 113 (K): 1.826 -0.132 ----- 0.850 0.489 0.492 RESID 114 (A): -1.005 -0.133 -0.293 0.140 0.529 -0.169 RESID 115 (G): 24.542 ----- 0.731 0.311 ----- 0.037 RESID 116 (M): -1.943 -0.343 -0.606 2.411 2.523 -0.037 RESID 117 (S): -1.926 -0.116 -0.199 -0.441 0.099 -0.548 RESID 118 (A): -3.116 -0.167 -9.117 0.353 -0.958 -0.080 RESID 119 (E): -0.063 -0.012 -9.487 0.459 -0.015 0.046 RESID 120 (Q): 3.352 -0.183 -0.390 0.694 -0.262 0.055 RESID 121 (I): 0.058 -0.148 ----- 0.948 0.348 0.273 RESID 122 (E): -1.104 -0.192 0.647 -0.024 -0.118 -0.280 RESID 123 (Y): 1.238 -0.208 0.227 0.667 -0.887 0.023 RESID 124 (V): 3.130 -0.077 -6.597 0.557 -0.124 -0.108 RESID 125 (K): 1.265 -1.413 ----- 0.936 -0.068 -0.359 RESID 126 (A): -3.048 -0.193 0.331 -0.404 0.049 -0.243 RESID 127 (N): -1.441 -0.105 -1.103 1.424 0.734 -0.396 RESID 128 (L): 1.475 -0.358 ----- 2.330 -1.501 -0.148 RESID 129 (P): ----- -0.388 1.729 0.131 -0.640 ----- RESID 130 (Q): 2.711 -0.529 ----- 2.698 0.277 0.122 RESID 131 (K): 0.231 -0.007 -0.724 0.267 4.096 -0.275 RESID 132 (G): 7.459 ----- ----- ----- ----- -0.414 RESID 133 (D): ----- ----- ----- 0.913 -2.633 ----- RESID 134 (G): -0.388 ----- ----- 0.444 ----- -0.379 RESID 135 (Y): ----- 0.130 -0.716 -0.535 2.374 ----- RESID 136 (D): -4.097 -0.331 -2.679 -0.960 0.389 -0.327 RESID 137 (Y): -1.386 -0.224 -0.231 -0.213 0.972 -0.738 RESID 138 (A): 2.572 -0.216 ----- 1.206 0.792 -0.014 RESID 139 (A): -2.610 -0.020 ----- -2.008 0.496 -0.327 RESID 140 (W): -0.859 0.067 -7.434 -3.740 0.448 -0.229 RESID 141 (V): 1.895 0.227 0.808 -0.676 0.950 -0.513 RESID 142 (K): 4.735 -0.040 ----- -1.052 0.469 -0.406 RESID 143 (T): 2.188 -0.131 ----- -1.503 -1.022 0.225 DATA CS_STAT_INFO N RMS: 3.676 ppm Count: 135 Average Difference: -0.335 +/- 3.675 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 145 Average Difference: 0.126 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 3.206 ppm Count: 104 Average Difference: 0.916 +/- 3.087 ppm DATA CS_STAT_INFO CA RMS: 1.170 ppm Count: 141 Average Difference: -0.052 +/- 1.173 ppm DATA CS_STAT_INFO CB RMS: 1.333 ppm Count: 129 Average Difference: 0.088 +/- 1.335 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 135 Average Difference: 0.099 +/- 0.514 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 173.888 5.012 RESID 2 (S): CA 57.200 57.200 58.360 -1.160 RESID 3 (S): N 121.400 121.400 122.349 -0.949 RESID 3 (S): C 174.700 174.700 174.699 0.001 RESID 3 (S): CA 54.500 54.500 58.356 -3.856 RESID 3 (S): CB 63.800 63.800 63.270 0.530 RESID 3 (S): H 7.600 7.600 8.003 -0.403 RESID 4 (S): N 118.232 118.232 121.191 -2.959 RESID 4 (S): HA 4.352 4.352 4.304 0.048 RESID 4 (S): C 175.000 175.000 175.501 -0.501 RESID 4 (S): CA 58.739 58.739 59.166 -0.427 RESID 4 (S): CB 63.735 63.735 62.907 0.828 RESID 4 (S): H 8.245 8.245 8.495 -0.250 RESID 5 (G): N 111.015 111.015 112.614 -1.599 RESID 5 (G): C 175.900 175.900 174.053 1.847 RESID 5 (G): CA 45.178 45.178 44.630 0.548 RESID 5 (G): H 8.282 8.282 8.462 -0.180 RESID 6 (V): N 119.582 119.582 121.527 -1.945 RESID 6 (V): HA 4.336 4.336 4.319 0.017 RESID 6 (V): CA 61.360 61.360 61.663 -0.303 RESID 6 (V): CB 33.324 33.324 32.699 0.625 RESID 6 (V): H 7.829 7.829 7.630 0.199 RESID 7 (T): N 118.152 118.152 117.102 1.050 RESID 7 (T): HA 4.319 4.319 4.582 -0.263 RESID 7 (T): CA 61.162 61.162 59.049 2.113 RESID 7 (T): CB 71.098 71.098 71.370 -0.272 RESID 7 (T): H 8.366 8.366 8.039 0.327 RESID 8 (A): N 124.443 124.443 124.897 -0.454 RESID 8 (A): HA 4.013 4.013 4.196 -0.183 RESID 8 (A): CA 55.321 55.321 55.029 0.292 RESID 8 (A): CB 17.954 17.954 18.831 -0.877 RESID 8 (A): H 8.796 8.796 8.811 -0.015 RESID 9 (E): N 118.606 118.606 118.163 0.443 RESID 9 (E): HA 3.922 3.922 3.985 -0.063 RESID 9 (E): C 169.300 169.300 179.307 -10.007 RESID 9 (E): CA 60.093 60.093 59.823 0.270 RESID 9 (E): CB 28.933 28.933 28.924 0.010 RESID 9 (E): H 8.646 8.646 8.254 0.392 RESID 10 (Q): N 121.225 121.225 118.604 2.621 RESID 10 (Q): HA 3.693 3.693 4.454 -0.761 RESID 10 (Q): C 177.800 177.800 178.815 -1.015 RESID 10 (Q): CA 58.328 58.328 58.925 -0.597 RESID 10 (Q): CB 28.672 28.672 28.502 0.171 RESID 10 (Q): H 7.685 7.685 7.880 -0.195 RESID 11 (M): N 118.608 118.608 118.056 0.552 RESID 11 (M): HA 4.312 4.312 4.672 -0.360 RESID 11 (M): C 178.800 178.800 177.905 0.895 RESID 11 (M): CA 57.764 57.764 57.553 0.211 RESID 11 (M): CB 30.911 30.911 31.690 -0.779 RESID 11 (M): H 8.346 8.346 7.976 0.370 RESID 12 (Q): N 118.886 118.886 119.319 -0.433 RESID 12 (Q): HA 4.054 4.054 4.239 -0.185 RESID 12 (Q): C 178.500 178.500 177.958 0.542 RESID 12 (Q): CA 58.776 58.776 58.817 -0.041 RESID 12 (Q): CB 28.168 28.168 29.703 -1.535 RESID 12 (Q): H 7.737 7.737 8.201 -0.464 RESID 13 (E): N 121.503 121.503 119.777 1.726 RESID 13 (E): HA 4.057 4.057 4.201 -0.144 RESID 13 (E): C 170.100 170.100 179.217 -9.117 RESID 13 (E): CA 59.477 59.477 59.172 0.305 RESID 13 (E): CB 29.118 29.118 29.597 -0.479 RESID 13 (E): H 7.614 7.614 8.129 -0.515 RESID 14 (F): N 119.656 119.656 122.389 -2.733 RESID 14 (F): HA 5.120 5.120 4.303 0.817 RESID 14 (F): C 178.400 178.400 176.889 1.511 RESID 14 (F): CA 57.878 57.878 60.562 -2.684 RESID 14 (F): CB 37.830 37.830 39.042 -1.212 RESID 14 (F): H 8.661 8.661 8.480 0.181 RESID 15 (K): N 121.752 121.752 119.066 2.686 RESID 15 (K): HA 4.030 4.030 3.667 0.363 RESID 15 (K): C 177.600 177.600 178.384 -0.784 RESID 15 (K): CA 59.095 59.095 58.681 0.415 RESID 15 (K): CB 32.008 32.008 31.594 0.414 RESID 15 (K): H 8.620 8.620 7.662 0.958 RESID 16 (Q): N 117.648 117.648 117.638 0.010 RESID 16 (Q): HA 4.132 4.132 4.058 0.074 RESID 16 (Q): C 169.500 169.500 178.531 -9.031 RESID 16 (Q): CA 59.172 59.172 58.078 1.094 RESID 16 (Q): CB 28.548 28.548 28.294 0.254 RESID 16 (Q): H 7.994 7.994 7.786 0.208 RESID 17 (S): N 115.990 115.990 117.336 -1.346 RESID 17 (S): HA 4.353 4.353 4.320 0.033 RESID 17 (S): C 175.100 175.100 176.846 -1.746 RESID 17 (S): CA 61.404 61.404 62.254 -0.850 RESID 17 (S): CB 62.851 62.851 63.216 -0.365 RESID 17 (S): H 8.238 8.238 8.253 -0.015 RESID 18 (F): N 124.236 124.236 119.162 5.074 RESID 18 (F): HA 3.626 3.626 4.719 -1.093 RESID 18 (F): C 177.400 177.400 177.263 0.137 RESID 18 (F): CA 62.408 62.408 59.301 3.107 RESID 18 (F): CB 40.164 40.164 38.648 1.516 RESID 18 (F): H 8.605 8.605 8.349 0.256 RESID 19 (D): N 116.393 116.393 122.390 -5.997 RESID 19 (D): HA 4.297 4.297 3.618 0.679 RESID 19 (D): C 178.900 178.900 178.172 0.728 RESID 19 (D): CA 57.151 57.151 57.178 -0.027 RESID 19 (D): CB 40.100 40.100 40.457 -0.357 RESID 19 (D): H 8.539 8.539 7.013 1.526 RESID 20 (A): N 121.291 121.291 121.648 -0.357 RESID 20 (A): HA 3.865 3.865 3.897 -0.032 RESID 20 (A): C 169.300 169.300 178.458 -9.158 RESID 20 (A): CA 54.443 54.443 54.369 0.074 RESID 20 (A): CB 17.830 17.830 18.322 -0.492 RESID 20 (A): H 7.600 7.600 7.924 -0.324 RESID 21 (F): N 114.007 114.007 114.329 -0.322 RESID 21 (F): HA 4.287 4.287 4.536 -0.249 RESID 21 (F): C 175.000 175.000 175.319 -0.319 RESID 21 (F): CA 59.469 59.469 58.327 1.142 RESID 21 (F): CB 39.508 39.508 39.621 -0.113 RESID 21 (F): H 7.308 7.308 7.500 -0.192 RESID 22 (D): N 122.514 122.514 120.250 2.264 RESID 22 (D): HA 4.402 4.402 4.988 -0.586 RESID 22 (D): C 177.500 177.500 176.228 1.272 RESID 22 (D): CA 52.146 52.146 52.595 -0.449 RESID 22 (D): CB 38.170 38.170 43.949 -5.779 RESID 22 (D): H 7.356 7.356 7.782 -0.426 RESID 23 (G): N 111.760 111.760 107.550 4.210 RESID 23 (G): C 174.300 174.300 173.928 0.372 RESID 23 (G): CA 47.327 47.327 45.333 1.994 RESID 23 (G): H 7.578 7.578 8.462 -0.884 RESID 24 (N): N 113.459 113.459 119.755 -6.296 RESID 24 (N): HA 4.578 4.578 4.854 -0.276 RESID 24 (N): C 175.100 175.100 175.266 -0.166 RESID 24 (N): CA 50.900 50.900 52.831 -1.931 RESID 24 (N): CB 36.737 36.737 39.980 -3.243 RESID 24 (N): H 7.506 7.506 8.796 -1.290 RESID 25 (H): N 115.226 115.226 115.028 0.198 RESID 25 (H): HA 4.194 4.194 4.329 -0.135 RESID 25 (H): C 174.100 174.100 174.707 -0.607 RESID 25 (H): CA 56.193 56.193 56.864 -0.671 RESID 25 (H): CB 26.312 26.312 27.067 -0.755 RESID 25 (H): H 7.567 7.567 9.055 -1.488 RESID 26 (D): N 118.449 118.449 117.470 0.979 RESID 26 (D): HA 4.650 4.650 4.549 0.101 RESID 26 (D): CA 53.145 53.145 54.465 -1.320 RESID 26 (D): CB 40.831 40.831 40.398 0.433 RESID 26 (D): H 8.209 8.209 8.345 -0.136 RESID 27 (G): N 113.412 113.412 106.809 6.603 RESID 27 (G): C 172.600 172.600 172.572 0.028 RESID 27 (G): CA 45.746 45.746 44.115 1.631 RESID 27 (G): H 10.418 10.418 8.496 1.922 RESID 28 (I): N 117.354 117.354 119.521 -2.167 RESID 28 (I): HA 4.773 4.773 4.639 0.134 RESID 28 (I): C 175.500 175.500 173.593 1.907 RESID 28 (I): CA 58.674 58.674 59.443 -0.769 RESID 28 (I): CB 42.992 42.992 42.073 0.919 RESID 28 (I): H 7.656 7.656 7.233 0.423 RESID 29 (L): N 126.371 126.371 123.323 3.048 RESID 29 (L): HA 5.405 5.405 5.561 -0.156 RESID 29 (L): C 176.000 176.000 174.997 1.003 RESID 29 (L): CA 52.435 52.435 52.610 -0.175 RESID 29 (L): CB 41.776 41.776 46.876 -5.100 RESID 29 (L): H 8.920 8.920 8.347 0.573 RESID 30 (D): N 125.973 125.973 123.856 2.117 RESID 30 (D): HA 4.658 4.658 4.799 -0.141 RESID 30 (D): C 174.700 174.700 176.521 -1.821 RESID 30 (D): CA 52.633 52.633 54.273 -1.640 RESID 30 (D): CB 40.606 40.606 43.530 -2.924 RESID 30 (D): H 9.230 9.230 8.569 0.661 RESID 31 (K): N 116.128 116.128 124.331 -8.203 RESID 31 (K): HA 3.583 3.583 3.547 0.036 RESID 31 (K): C 170.100 170.100 178.878 -8.778 RESID 31 (K): CA 60.769 60.769 59.396 1.373 RESID 31 (K): CB 33.070 33.070 32.384 0.686 RESID 31 (K): H 8.140 8.140 8.473 -0.333 RESID 32 (L): N 120.781 120.781 118.058 2.723 RESID 32 (L): HA 4.126 4.126 4.089 0.037 RESID 32 (L): C 177.500 177.500 178.894 -1.394 RESID 32 (L): CA 57.668 57.668 57.860 -0.192 RESID 32 (L): CB 41.405 41.405 41.997 -0.592 RESID 32 (L): H 8.005 8.005 9.044 -1.039 RESID 33 (E): N 124.356 124.356 118.205 6.151 RESID 33 (E): HA 4.113 4.113 4.325 -0.212 RESID 33 (E): CA 59.037 59.037 57.092 1.945 RESID 33 (E): CB 31.189 31.189 29.076 2.113 RESID 33 (E): H 8.790 8.790 8.096 0.694 RESID 34 (F): N 118.327 118.327 123.204 -4.877 RESID 34 (F): HA 4.300 4.300 4.106 0.194 RESID 34 (F): C 176.500 176.500 176.292 0.208 RESID 34 (F): CA 59.766 59.766 60.070 -0.304 RESID 34 (F): CB 36.975 36.975 39.037 -2.062 RESID 34 (F): H 9.487 9.487 8.791 0.696 RESID 35 (R): N 121.806 121.806 119.330 2.476 RESID 35 (R): HA 3.118 3.118 3.008 0.110 RESID 35 (R): C 178.700 178.700 177.779 0.921 RESID 35 (R): CA 59.739 59.739 59.535 0.203 RESID 35 (R): CB 29.600 29.600 29.232 0.368 RESID 35 (R): H 7.099 7.099 8.164 -1.065 RESID 36 (S): N 115.789 115.789 115.779 0.010 RESID 36 (S): HA 3.957 3.957 4.066 -0.109 RESID 36 (S): CA 61.673 61.673 61.314 0.359 RESID 36 (S): CB 62.650 62.650 62.842 -0.192 RESID 36 (S): H 7.690 7.690 7.536 0.154 RESID 37 (C): N 123.683 123.683 121.945 1.738 RESID 37 (C): HA 2.067 2.067 2.297 -0.230 RESID 37 (C): CA 61.148 61.148 63.278 -2.130 RESID 37 (C): CB 26.027 26.027 26.989 -0.962 RESID 37 (C): H 7.528 7.528 7.913 -0.385 RESID 38 (L): N 117.642 117.642 118.874 -1.232 RESID 38 (L): HA 3.701 3.701 3.737 -0.036 RESID 38 (L): C 170.300 170.300 178.438 -8.138 RESID 38 (L): CA 58.198 58.198 57.350 0.848 RESID 38 (L): CB 41.143 41.143 41.014 0.129 RESID 38 (L): H 7.901 7.901 7.741 0.160 RESID 39 (S): N 115.268 115.268 116.781 -1.513 RESID 39 (S): HA 4.118 4.118 4.604 -0.486 RESID 39 (S): C 178.300 178.300 177.424 0.876 RESID 39 (S): CA 61.488 61.488 61.204 0.284 RESID 39 (S): CB 62.551 62.551 63.024 -0.473 RESID 39 (S): H 8.344 8.344 7.681 0.663 RESID 40 (S): N 119.842 119.842 119.140 0.702 RESID 40 (S): HA 4.253 4.253 4.259 -0.006 RESID 40 (S): C 175.800 175.800 175.698 0.102 RESID 40 (S): CA 61.687 61.687 61.493 0.194 RESID 40 (S): CB 63.050 63.050 63.335 -0.285 RESID 40 (S): H 7.900 7.900 8.111 -0.211 RESID 41 (M): N 117.799 117.799 118.505 -0.706 RESID 41 (M): HA 4.427 4.427 4.470 -0.043 RESID 41 (M): C 176.200 176.200 176.490 -0.290 RESID 41 (M): CA 56.154 56.154 55.557 0.597 RESID 41 (M): CB 34.320 34.320 32.953 1.367 RESID 41 (M): H 7.364 7.364 7.836 -0.472 RESID 42 (G): N 107.942 107.942 107.595 0.347 RESID 42 (G): C 175.100 175.100 174.108 0.992 RESID 42 (G): CA 46.107 46.107 45.836 0.271 RESID 42 (G): H 7.741 7.741 7.902 -0.161 RESID 43 (L): N 118.548 118.548 119.967 -1.419 RESID 43 (L): HA 4.192 4.192 4.610 -0.418 RESID 43 (L): C 176.200 176.200 176.750 -0.550 RESID 43 (L): CA 55.772 55.772 55.813 -0.041 RESID 43 (L): CB 43.192 43.192 43.338 -0.146 RESID 43 (L): H 7.721 7.721 8.251 -0.530 RESID 44 (I): N 112.479 112.479 114.548 -2.069 RESID 44 (I): HA 4.327 4.327 4.447 -0.120 RESID 44 (I): C 174.200 174.200 174.398 -0.198 RESID 44 (I): CA 58.969 58.969 59.914 -0.945 RESID 44 (I): CB 41.218 41.218 40.587 0.631 RESID 44 (I): H 7.024 7.024 7.589 -0.565 RESID 45 (D): N 123.389 123.389 125.667 -2.278 RESID 45 (D): HA 4.513 4.513 4.655 -0.142 RESID 45 (D): C 176.000 176.000 175.632 0.368 RESID 45 (D): CA 54.284 54.284 52.555 1.729 RESID 45 (D): CB 41.201 41.201 39.449 1.752 RESID 45 (D): H 8.424 8.424 8.729 -0.305 RESID 46 (I): N 121.098 121.098 124.684 -3.586 RESID 46 (I): HA 3.875 3.875 4.363 -0.488 RESID 46 (I): C 175.500 175.500 175.865 -0.365 RESID 46 (I): CA 61.644 61.644 58.482 3.162 RESID 46 (I): CB 38.912 38.912 35.292 3.620 RESID 46 (I): H 7.972 7.972 7.607 0.365 RESID 47 (D): N 123.479 123.479 125.880 -2.401 RESID 47 (D): HA 4.530 4.530 4.278 0.252 RESID 47 (D): C 176.000 176.000 176.157 -0.157 RESID 47 (D): CA 53.801 53.801 57.781 -3.980 RESID 47 (D): CB 41.216 41.216 41.045 0.170 RESID 47 (D): H 8.138 8.138 7.966 0.172 RESID 48 (F): N 122.260 122.260 118.108 4.152 RESID 48 (F): HA 4.534 4.534 4.774 -0.240 RESID 48 (F): C 176.400 176.400 175.196 1.204 RESID 48 (F): CA 58.067 58.067 57.304 0.763 RESID 48 (F): CB 39.188 39.188 40.526 -1.338 RESID 48 (F): H 8.174 8.174 7.946 0.228 RESID 49 (T): N 115.040 115.040 121.875 -6.835 RESID 49 (T): HA 4.188 4.188 4.554 -0.366 RESID 49 (T): C 175.500 175.500 173.903 1.597 RESID 49 (T): CA 62.578 62.578 62.445 0.133 RESID 49 (T): CB 69.866 69.866 69.002 0.864 RESID 49 (T): H 8.251 8.251 8.779 -0.528 RESID 50 (G): N 111.084 111.084 115.013 -3.929 RESID 50 (G): CA 45.502 45.502 46.143 -0.641 RESID 50 (G): H 7.848 7.848 8.707 -0.859 RESID 51 (G): N 109.185 109.185 108.564 0.621 RESID 51 (G): CA 45.027 45.027 45.161 -0.134 RESID 51 (G): H 8.053 8.053 8.065 -0.012 RESID 52 (E): N 121.293 121.293 121.242 0.051 RESID 52 (E): HA 4.180 4.180 4.151 0.029 RESID 52 (E): C 176.300 176.300 177.922 -1.622 RESID 52 (E): CA 56.886 56.886 57.833 -0.947 RESID 52 (E): CB 30.180 30.180 28.867 1.313 RESID 52 (E): H 8.283 8.283 8.348 -0.065 RESID 53 (D): N 123.950 123.950 120.185 3.765 RESID 53 (D): HA 4.619 4.619 4.284 0.335 RESID 53 (D): C 176.200 176.200 177.623 -1.423 RESID 53 (D): CA 54.205 54.205 57.363 -3.158 RESID 53 (D): CB 41.734 41.734 40.507 1.227 RESID 53 (D): H 8.653 8.653 8.628 0.025 RESID 54 (A): N 125.053 125.053 121.487 3.566 RESID 54 (A): HA 4.090 4.090 3.850 0.240 RESID 54 (A): C 170.500 170.500 179.563 -9.063 RESID 54 (A): CA 55.025 55.025 54.722 0.303 RESID 54 (A): CB 18.681 18.681 18.141 0.540 RESID 54 (A): H 8.274 8.274 7.443 0.831 RESID 55 (Q): N 119.004 119.004 119.282 -0.278 RESID 55 (Q): HA 4.059 4.059 4.024 0.035 RESID 55 (Q): C 178.700 178.700 177.878 0.822 RESID 55 (Q): CA 58.824 58.824 58.670 0.154 RESID 55 (Q): CB 28.216 28.216 28.503 -0.287 RESID 55 (Q): H 8.223 8.223 7.934 0.289 RESID 56 (Y): N 120.546 120.546 114.647 5.899 RESID 56 (Y): HA 4.151 4.151 4.416 -0.265 RESID 56 (Y): C 176.600 176.600 177.091 -0.491 RESID 56 (Y): CA 60.802 60.802 58.185 2.617 RESID 56 (Y): CB 37.560 37.560 38.082 -0.522 RESID 56 (Y): H 8.210 8.210 7.594 0.616 RESID 57 (D): N 119.988 119.988 122.910 -2.922 RESID 57 (D): HA 3.835 3.835 3.863 -0.028 RESID 57 (D): C 178.100 178.100 177.708 0.392 RESID 57 (D): CA 58.013 58.013 57.744 0.269 RESID 57 (D): CB 40.070 40.070 40.419 -0.349 RESID 57 (D): H 8.399 8.399 8.014 0.385 RESID 58 (A): N 120.051 120.051 120.636 -0.585 RESID 58 (A): HA 4.055 4.055 4.153 -0.098 RESID 58 (A): C 170.300 170.300 179.494 -9.194 RESID 58 (A): CA 55.069 55.069 54.762 0.307 RESID 58 (A): CB 17.960 17.960 18.506 -0.546 RESID 58 (A): H 7.311 7.311 7.950 -0.639 RESID 59 (I): N 120.713 120.713 118.018 2.695 RESID 59 (I): HA 3.673 3.673 3.953 -0.280 RESID 59 (I): C 177.900 177.900 177.354 0.546 RESID 59 (I): CA 65.433 65.433 64.284 1.149 RESID 59 (I): CB 38.891 38.891 38.570 0.321 RESID 59 (I): H 7.491 7.491 7.658 -0.167 RESID 60 (Y): N 120.054 120.054 121.276 -1.222 RESID 60 (Y): HA 3.616 3.616 4.100 -0.484 RESID 60 (Y): C 178.300 178.300 177.175 1.125 RESID 60 (Y): CA 62.789 62.789 61.411 1.378 RESID 60 (Y): CB 37.908 37.908 38.655 -0.747 RESID 60 (Y): H 8.579 8.579 8.839 -0.260 RESID 61 (N): N 118.196 118.196 118.130 0.066 RESID 61 (N): HA 4.069 4.069 4.377 -0.307 RESID 61 (N): C 177.400 177.400 176.956 0.444 RESID 61 (N): CA 56.137 56.137 56.821 -0.684 RESID 61 (N): CB 37.892 37.892 38.467 -0.575 RESID 61 (N): H 8.423 8.423 8.678 -0.255 RESID 62 (N): N 119.601 119.601 117.520 2.081 RESID 62 (N): HA 4.386 4.386 4.506 -0.120 RESID 62 (N): CA 55.792 55.792 55.802 -0.010 RESID 62 (N): CB 38.785 38.785 38.677 0.108 RESID 62 (N): H 7.842 7.842 7.456 0.386 RESID 63 (V): N 119.736 119.736 118.584 1.152 RESID 63 (V): HA 3.578 3.578 3.948 -0.370 RESID 63 (V): CA 65.435 65.435 64.527 0.908 RESID 63 (V): CB 31.940 31.940 32.554 -0.614 RESID 63 (V): H 8.236 8.236 7.814 0.422 RESID 64 (T): N 106.873 106.873 111.154 -4.281 RESID 64 (T): HA 3.741 3.741 4.316 -0.575 RESID 64 (T): C 176.700 176.700 174.340 2.360 RESID 64 (T): CA 63.553 63.553 62.115 1.438 RESID 64 (T): CB 69.964 69.964 68.693 1.271 RESID 64 (T): H 7.489 7.489 7.757 -0.268 RESID 65 (K): N 117.048 117.048 125.570 -8.522 RESID 65 (K): HA 3.834 3.834 4.545 -0.711 RESID 65 (K): C 176.900 176.900 176.377 0.523 RESID 65 (K): CA 57.080 57.080 56.251 0.829 RESID 65 (K): CB 30.114 30.114 33.153 -3.038 RESID 65 (K): H 7.486 7.486 9.500 -2.014 RESID 66 (G): N 105.864 105.864 104.597 1.267 RESID 66 (G): C 175.300 175.300 173.485 1.815 RESID 66 (G): CA 45.113 45.113 45.324 -0.211 RESID 66 (G): H 7.916 7.916 8.120 -0.204 RESID 67 (E): N 120.432 120.432 121.882 -1.450 RESID 67 (E): HA 4.199 4.199 4.484 -0.285 RESID 67 (E): C 175.900 175.900 174.999 0.901 RESID 67 (E): CA 56.148 56.148 55.003 1.145 RESID 67 (E): CB 30.096 30.096 30.942 -0.846 RESID 67 (E): H 7.497 7.497 8.041 -0.544 RESID 68 (N): N 119.053 119.053 117.519 1.534 RESID 68 (N): HA 4.684 4.684 4.797 -0.113 RESID 68 (N): C 174.600 174.600 174.661 -0.061 RESID 68 (N): CA 53.020 53.020 52.640 0.380 RESID 68 (N): CB 37.355 37.355 40.396 -3.041 RESID 68 (N): H 8.575 8.575 8.424 0.151 RESID 69 (G): N 110.097 110.097 112.868 -2.771 RESID 69 (G): C 171.800 171.800 172.878 -1.078 RESID 69 (G): CA 43.903 43.903 44.831 -0.928 RESID 69 (G): H 7.195 7.195 8.721 -1.526 RESID 70 (V): N 121.816 121.816 119.288 2.528 RESID 70 (V): HA 3.542 3.542 4.464 -0.922 RESID 70 (V): C 175.200 175.200 175.019 0.181 RESID 70 (V): CA 62.807 62.807 60.125 2.682 RESID 70 (V): CB 32.625 32.625 31.374 1.251 RESID 70 (V): H 9.166 9.166 8.482 0.684 RESID 71 (S): N 124.469 124.469 122.631 1.838 RESID 71 (S): HA 4.719 4.719 5.158 -0.439 RESID 71 (S): C 174.700 174.700 175.982 -1.282 RESID 71 (S): CA 56.645 56.645 56.407 0.238 RESID 71 (S): CB 65.072 65.072 65.561 -0.489 RESID 71 (S): H 8.748 8.748 7.827 0.921 RESID 72 (F): N 123.011 123.011 119.702 3.309 RESID 72 (F): HA 3.637 3.637 4.283 -0.646 RESID 72 (F): C 176.800 176.800 177.428 -0.628 RESID 72 (F): CA 61.722 61.722 62.139 -0.417 RESID 72 (F): CB 38.009 38.009 38.366 -0.357 RESID 72 (F): H 9.167 9.167 8.079 1.088 RESID 73 (D): N 116.787 116.787 118.917 -2.130 RESID 73 (D): HA 3.941 3.941 4.505 -0.564 RESID 73 (D): C 178.900 178.900 178.245 0.655 RESID 73 (D): CA 57.564 57.564 57.100 0.464 RESID 73 (D): CB 40.400 40.400 40.708 -0.307 RESID 73 (D): H 8.256 8.256 7.652 0.604 RESID 74 (N): N 119.445 119.445 118.817 0.628 RESID 74 (N): HA 4.452 4.452 4.455 -0.003 RESID 74 (N): C 177.600 177.600 177.519 0.081 RESID 74 (N): CA 55.282 55.282 55.894 -0.612 RESID 74 (N): CB 37.071 37.071 38.537 -1.466 RESID 74 (N): H 7.566 7.566 7.731 -0.165 RESID 75 (Y): N 125.730 125.730 120.575 5.155 RESID 75 (Y): HA 3.835 3.835 4.201 -0.366 RESID 75 (Y): C 176.200 176.200 177.319 -1.119 RESID 75 (Y): CA 62.040 62.040 62.300 -0.260 RESID 75 (Y): CB 38.956 38.956 38.569 0.387 RESID 75 (Y): H 8.566 8.566 8.572 -0.006 RESID 76 (V): N 119.563 119.563 118.558 1.005 RESID 76 (V): HA 2.514 2.514 3.714 -1.200 RESID 76 (V): C 177.100 177.100 178.362 -1.262 RESID 76 (V): CA 66.698 66.698 66.181 0.517 RESID 76 (V): CB 31.477 31.477 31.192 0.285 RESID 76 (V): H 8.183 8.183 7.630 0.553 RESID 77 (Q): N 116.604 116.604 116.822 -0.218 RESID 77 (Q): HA 3.666 3.666 4.049 -0.383 RESID 77 (Q): C 177.700 177.700 177.038 0.662 RESID 77 (Q): CA 58.942 58.942 57.985 0.957 RESID 77 (Q): CB 28.026 28.026 28.412 -0.386 RESID 77 (Q): H 7.252 7.252 8.643 -1.391 RESID 78 (Y): N 119.637 119.637 119.122 0.515 RESID 78 (Y): HA 4.089 4.089 4.472 -0.383 RESID 78 (Y): C 177.300 177.300 177.039 0.261 RESID 78 (Y): CA 61.104 61.104 60.013 1.091 RESID 78 (Y): CB 38.676 38.676 39.851 -1.175 RESID 78 (Y): H 7.546 7.546 7.662 -0.116 RESID 79 (M): N 117.108 117.108 119.518 -2.410 RESID 79 (M): HA 3.733 3.733 3.772 -0.039 RESID 79 (M): C 169.500 169.500 177.964 -8.464 RESID 79 (M): CA 55.881 55.881 59.661 -3.780 RESID 79 (M): CB 31.061 31.061 32.961 -1.900 RESID 79 (M): H 8.167 8.167 8.500 -0.333 RESID 80 (K): N 120.568 120.568 118.938 1.630 RESID 80 (K): HA 3.958 3.958 4.043 -0.085 RESID 80 (K): C 178.100 178.100 178.718 -0.618 RESID 80 (K): CA 58.844 58.844 58.371 0.473 RESID 80 (K): CB 32.027 32.027 31.935 0.092 RESID 80 (K): H 8.287 8.287 8.376 -0.089 RESID 81 (E): N 119.434 119.434 121.253 -1.819 RESID 81 (E): HA 3.987 3.987 4.078 -0.091 RESID 81 (E): C 178.400 178.400 178.744 -0.344 RESID 81 (E): CA 58.205 58.205 59.871 -1.666 RESID 81 (E): CB 29.297 29.297 29.293 0.004 RESID 81 (E): H 7.466 7.466 7.606 -0.140 RESID 82 (K): N 119.075 119.075 117.626 1.449 RESID 82 (K): HA 3.944 3.944 3.938 0.006 RESID 82 (K): CA 56.567 56.567 58.644 -2.077 RESID 82 (K): CB 31.055 31.055 31.653 -0.598 RESID 82 (K): H 7.665 7.665 7.830 -0.165 RESID 83 (N): N 118.984 118.984 118.409 0.575 RESID 83 (N): HA 4.533 4.533 4.443 0.090 RESID 83 (N): C 177.400 177.400 176.058 1.342 RESID 83 (N): CA 54.286 54.286 55.862 -1.577 RESID 83 (N): CB 39.094 39.094 38.850 0.244 RESID 83 (N): H 7.873 7.873 7.927 -0.054 RESID 84 (D): N 121.016 121.016 119.195 1.821 RESID 84 (D): HA 4.482 4.482 4.453 0.029 RESID 84 (D): CA 54.956 54.956 56.739 -1.782 RESID 84 (D): CB 40.994 40.994 40.839 0.155 RESID 84 (D): H 7.934 7.934 8.007 -0.073 RESID 85 (E): N 120.466 120.466 118.877 1.589 RESID 85 (E): HA 4.107 4.107 4.125 -0.018 RESID 85 (E): CA 56.722 56.722 58.120 -1.399 RESID 85 (E): CB 30.231 30.231 30.582 -0.351 RESID 85 (E): H 7.866 7.866 8.104 -0.238 RESID 86 (N): N 120.117 120.117 118.966 1.151 RESID 86 (N): HA 4.752 4.752 5.134 -0.382 RESID 86 (N): CA 51.239 51.239 51.438 -0.199 RESID 86 (N): CB 38.680 38.680 38.862 -0.182 RESID 86 (N): H 8.025 8.025 7.924 0.101 RESID 87 (P): HA 4.358 4.358 4.298 0.060 RESID 87 (P): CA 62.726 62.726 63.360 -0.634 RESID 87 (P): CB 31.865 31.865 32.334 -0.469 RESID 88 (S): N 117.728 117.728 115.027 2.701 RESID 88 (S): CA 56.104 56.104 56.357 -0.253 RESID 88 (S): CB 63.529 63.529 62.235 1.294 RESID 88 (S): H 8.127 8.127 9.158 -1.031 RESID 89 (P): HA 4.118 4.118 4.308 -0.190 RESID 89 (P): C 178.100 178.100 177.633 0.467 RESID 89 (P): CA 65.267 65.267 64.863 0.404 RESID 89 (P): CB 31.768 31.768 31.463 0.305 RESID 90 (E): N 118.598 118.598 118.048 0.550 RESID 90 (E): HA 4.013 4.013 4.456 -0.443 RESID 90 (E): C 178.500 178.500 178.792 -0.292 RESID 90 (E): CA 59.204 59.204 58.596 0.608 RESID 90 (E): CB 29.188 29.188 27.899 1.289 RESID 90 (E): H 8.457 8.457 8.991 -0.534 RESID 91 (Q): N 120.629 120.629 119.652 0.977 RESID 91 (Q): HA 4.060 4.060 4.106 -0.046 RESID 91 (Q): C 178.200 178.200 177.750 0.450 RESID 91 (Q): CA 57.928 57.928 58.337 -0.409 RESID 91 (Q): CB 28.938 28.938 28.266 0.672 RESID 91 (Q): H 7.823 7.823 7.921 -0.098 RESID 92 (L): N 120.262 120.262 119.540 0.722 RESID 92 (L): HA 3.701 3.701 4.203 -0.502 RESID 92 (L): C 177.700 177.700 179.088 -1.388 RESID 92 (L): CA 57.184 57.184 56.919 0.265 RESID 92 (L): CB 41.137 41.137 41.037 0.100 RESID 92 (L): H 7.962 7.962 8.198 -0.236 RESID 93 (N): N 117.378 117.378 116.984 0.394 RESID 93 (N): HA 4.401 4.401 5.014 -0.613 RESID 93 (N): C 177.600 177.600 176.888 0.712 RESID 93 (N): CA 56.630 56.630 57.010 -0.380 RESID 93 (N): CB 38.732 38.732 38.650 0.082 RESID 93 (N): H 8.258 8.258 8.416 -0.158 RESID 94 (E): N 120.196 120.196 121.588 -1.392 RESID 94 (E): HA 4.032 4.032 4.292 -0.260 RESID 94 (E): C 178.800 178.800 178.895 -0.095 RESID 94 (E): CA 59.097 59.097 58.773 0.324 RESID 94 (E): CB 29.446 29.446 29.942 -0.496 RESID 94 (E): H 7.732 7.732 7.849 -0.117 RESID 95 (I): N 120.690 120.690 121.512 -0.822 RESID 95 (I): HA 3.746 3.746 3.629 0.117 RESID 95 (I): C 178.500 178.500 178.125 0.375 RESID 95 (I): CA 64.361 64.361 64.641 -0.280 RESID 95 (I): CB 38.351 38.351 36.929 1.422 RESID 95 (I): H 7.655 7.655 8.661 -1.006 RESID 96 (F): N 119.593 119.593 117.968 1.625 RESID 96 (F): HA 4.208 4.208 3.778 0.430 RESID 96 (F): C 177.500 177.500 177.806 -0.306 RESID 96 (F): CA 58.841 58.841 62.058 -3.217 RESID 96 (F): CB 37.592 37.592 37.790 -0.198 RESID 96 (F): H 8.372 8.372 8.721 -0.349 RESID 97 (S): N 113.979 113.979 112.814 1.165 RESID 97 (S): HA 4.131 4.131 4.312 -0.181 RESID 97 (S): C 175.900 175.900 175.275 0.625 RESID 97 (S): CA 61.348 61.348 60.961 0.387 RESID 97 (S): CB 63.133 63.133 63.109 0.024 RESID 97 (S): H 8.066 8.066 8.127 -0.061 RESID 98 (T): N 114.590 114.590 116.781 -2.191 RESID 98 (T): HA 4.218 4.218 4.266 -0.048 RESID 98 (T): C 176.000 176.000 175.367 0.633 RESID 98 (T): CA 64.178 64.178 64.654 -0.476 RESID 98 (T): CB 69.359 69.359 69.617 -0.258 RESID 98 (T): H 7.558 7.558 7.579 -0.021 RESID 99 (I): N 119.971 119.971 120.242 -0.271 RESID 99 (I): HA 4.022 4.022 3.749 0.273 RESID 99 (I): C 176.200 176.200 176.369 -0.169 RESID 99 (I): CA 62.832 62.832 63.600 -0.768 RESID 99 (I): CB 38.723 38.723 38.272 0.451 RESID 99 (I): H 7.710 7.710 8.102 -0.392 RESID 100 (A): N 124.270 124.270 120.696 3.574 RESID 100 (A): HA 4.118 4.118 4.193 -0.075 RESID 100 (A): CA 52.661 52.661 51.117 1.544 RESID 100 (A): CB 18.923 18.923 18.282 0.641 RESID 100 (A): H 8.022 8.022 7.569 0.453 RESID 101 (A): N 121.274 121.274 121.441 -0.167 RESID 101 (A): HA 4.109 4.109 4.063 0.046 RESID 101 (A): CA 53.408 53.408 53.090 0.318 RESID 101 (A): CB 18.232 18.232 17.172 1.060 RESID 101 (A): H 7.453 7.453 7.961 -0.508 RESID 102 (G): N 108.895 108.895 110.200 -1.305 RESID 102 (G): C 174.400 174.400 174.326 0.074 RESID 102 (G): CA 45.494 45.494 44.973 0.521 RESID 102 (G): H 8.505 8.505 8.372 0.133 RESID 103 (K): N 120.273 120.273 119.992 0.281 RESID 103 (K): HA 4.492 4.492 4.906 -0.414 RESID 103 (K): C 176.400 176.400 175.028 1.372 RESID 103 (K): CA 55.928 55.928 54.950 0.978 RESID 103 (K): CB 33.927 33.927 35.588 -1.661 RESID 103 (K): H 7.840 7.840 7.912 -0.072 RESID 104 (D): N 120.706 120.706 118.711 1.995 RESID 104 (D): HA 4.499 4.499 4.648 -0.149 RESID 104 (D): C 175.300 175.300 175.361 -0.061 RESID 104 (D): CA 54.989 54.989 55.335 -0.346 RESID 104 (D): CB 41.292 41.292 42.560 -1.268 RESID 104 (D): H 8.533 8.533 8.823 -0.290 RESID 105 (S): N 111.957 111.957 116.551 -4.594 RESID 105 (S): HA 4.798 4.798 5.059 -0.261 RESID 105 (S): C 174.400 174.400 174.072 0.328 RESID 105 (S): CA 57.085 57.085 58.428 -1.343 RESID 105 (S): CB 64.825 64.825 63.446 1.379 RESID 105 (S): H 7.593 7.593 8.100 -0.507 RESID 106 (I): N 117.998 117.998 126.463 -8.465 RESID 106 (I): HA 4.881 4.881 4.632 0.249 RESID 106 (I): CA 58.828 58.828 59.613 -0.785 RESID 106 (I): CB 41.368 41.368 41.208 0.160 RESID 106 (I): H 8.603 8.603 9.242 -0.639 RESID 107 (T): HA 4.861 4.861 4.640 0.221 RESID 107 (T): CA 59.889 59.889 60.614 -0.725 RESID 107 (T): CB 72.297 72.297 71.087 1.210 RESID 108 (E): N 122.308 122.308 123.647 -1.339 RESID 108 (E): HA 3.977 3.977 3.966 0.011 RESID 108 (E): CA 60.890 60.890 60.432 0.458 RESID 108 (E): CB 29.526 29.526 29.228 0.298 RESID 108 (E): H 9.466 9.466 9.227 0.239 RESID 109 (T): N 115.054 115.054 114.195 0.859 RESID 109 (T): HA 3.996 3.996 4.292 -0.296 RESID 109 (T): CA 66.447 66.447 66.453 -0.006 RESID 109 (T): CB 68.440 68.440 68.025 0.415 RESID 109 (T): H 8.056 8.056 8.340 -0.284 RESID 110 (D): N 122.782 122.782 122.291 0.491 RESID 110 (D): HA 4.239 4.239 4.533 -0.294 RESID 110 (D): CA 57.660 57.660 56.984 0.676 RESID 110 (D): CB 41.009 41.009 41.042 -0.034 RESID 110 (D): H 7.724 7.724 7.793 -0.069 RESID 111 (M): N 118.815 118.815 119.129 -0.314 RESID 111 (M): HA 3.697 3.697 3.847 -0.150 RESID 111 (M): CA 60.349 60.349 59.380 0.969 RESID 111 (M): CB 34.330 34.330 32.614 1.716 RESID 111 (M): H 7.838 7.838 7.984 -0.146 RESID 112 (Q): N 119.936 119.936 117.886 2.050 RESID 112 (Q): HA 4.003 4.003 3.926 0.077 RESID 112 (Q): CA 58.941 58.941 58.906 0.035 RESID 112 (Q): CB 28.308 28.308 28.442 -0.134 RESID 112 (Q): H 8.306 8.306 8.508 -0.202 RESID 113 (K): N 122.060 122.060 118.868 3.192 RESID 113 (K): HA 3.978 3.978 4.059 -0.081 RESID 113 (K): CA 58.991 58.991 57.786 1.205 RESID 113 (K): CB 32.169 32.169 31.849 0.320 RESID 113 (K): H 8.372 8.372 8.224 0.148 RESID 114 (A): N 119.673 119.673 119.394 0.279 RESID 114 (A): HA 4.253 4.253 4.311 -0.058 RESID 114 (A): C 177.400 177.400 177.782 -0.382 RESID 114 (A): CA 52.116 52.116 51.841 0.275 RESID 114 (A): CB 19.202 19.202 18.398 0.804 RESID 114 (A): H 7.403 7.403 7.315 0.088 RESID 115 (G): N 131.200 131.200 107.738 23.462 RESID 115 (G): C 175.300 175.300 174.416 0.884 RESID 115 (G): CA 45.484 45.484 45.460 0.024 RESID 115 (G): H 7.735 7.735 7.555 0.180 RESID 116 (M): N 118.811 118.811 119.236 -0.425 RESID 116 (M): HA 4.225 4.225 4.585 -0.360 RESID 116 (M): C 175.600 175.600 176.314 -0.714 RESID 116 (M): CA 56.950 56.950 53.655 3.295 RESID 116 (M): CB 33.851 33.851 33.176 0.675 RESID 116 (M): H 7.489 7.489 7.492 -0.003 RESID 117 (S): N 118.393 118.393 117.557 0.836 RESID 117 (S): HA 4.374 4.374 4.562 -0.188 RESID 117 (S): C 174.800 174.800 175.711 -0.911 RESID 117 (S): CA 56.930 56.930 57.281 -0.350 RESID 117 (S): CB 65.623 65.623 64.870 0.753 RESID 117 (S): H 8.537 8.537 8.346 0.191 RESID 118 (A): N 124.185 124.185 128.607 -4.422 RESID 118 (A): HA 3.946 3.946 3.922 0.024 RESID 118 (A): C 170.200 170.200 179.560 -9.360 RESID 118 (A): CA 55.627 55.627 55.161 0.466 RESID 118 (A): CB 17.964 17.964 18.308 -0.344 RESID 118 (A): H 8.824 8.824 8.972 -0.148 RESID 119 (E): N 117.484 117.484 116.924 0.560 RESID 119 (E): HA 3.954 3.954 3.985 -0.031 RESID 119 (E): C 169.700 169.700 178.914 -9.214 RESID 119 (E): CA 60.016 60.016 59.241 0.775 RESID 119 (E): CB 28.990 28.990 28.851 0.139 RESID 119 (E): H 8.747 8.747 8.986 -0.239 RESID 120 (Q): N 121.575 121.575 117.911 3.664 RESID 120 (Q): HA 3.932 3.932 4.345 -0.413 RESID 120 (Q): C 177.900 177.900 178.459 -0.559 RESID 120 (Q): CA 59.022 59.022 57.547 1.475 RESID 120 (Q): CB 28.870 28.870 29.467 -0.597 RESID 120 (Q): H 7.716 7.716 7.680 0.036 RESID 121 (I): N 120.829 120.829 122.283 -1.454 RESID 121 (I): HA 3.511 3.511 3.496 0.015 RESID 121 (I): CA 65.948 65.948 65.681 0.267 RESID 121 (I): CB 38.026 38.026 37.614 0.412 RESID 121 (I): H 8.282 8.282 8.581 -0.299 RESID 122 (E): N 119.183 119.183 117.635 1.548 RESID 122 (E): HA 3.760 3.760 3.985 -0.225 RESID 122 (E): C 178.900 178.900 178.833 0.067 RESID 122 (E): CA 59.188 59.188 58.389 0.798 RESID 122 (E): CB 28.963 28.963 28.953 0.010 RESID 122 (E): H 8.192 8.192 8.495 -0.303 RESID 123 (Y): N 120.766 120.766 121.481 -0.715 RESID 123 (Y): HA 4.010 4.010 4.234 -0.224 RESID 123 (Y): C 177.700 177.700 177.302 0.398 RESID 123 (Y): CA 61.797 61.797 61.271 0.526 RESID 123 (Y): CB 37.919 37.919 38.315 -0.396 RESID 123 (Y): H 7.637 7.637 7.621 0.016 RESID 124 (V): N 122.269 122.269 119.978 2.291 RESID 124 (V): HA 3.139 3.139 3.186 -0.047 RESID 124 (V): C 170.900 170.900 177.551 -6.651 RESID 124 (V): CA 67.172 67.172 67.371 -0.199 RESID 124 (V): CB 31.308 31.308 31.314 -0.006 RESID 124 (V): H 7.976 7.976 8.391 -0.415 RESID 125 (K): N 117.140 117.140 117.988 -0.848 RESID 125 (K): HA 3.189 3.189 3.377 -0.188 RESID 125 (K): CA 58.878 58.878 57.962 0.916 RESID 125 (K): CB 32.179 32.179 32.172 0.007 RESID 125 (K): H 7.967 7.967 8.144 -0.177 RESID 126 (A): N 118.076 118.076 120.676 -2.600 RESID 126 (A): HA 4.174 4.174 4.365 -0.191 RESID 126 (A): C 178.500 178.500 178.527 -0.027 RESID 126 (A): CA 52.910 52.910 53.833 -0.923 RESID 126 (A): CB 19.425 19.425 19.310 0.115 RESID 126 (A): H 7.386 7.386 7.408 -0.022 RESID 127 (N): N 114.608 114.608 117.295 -2.687 RESID 127 (N): HA 4.647 4.647 4.685 -0.038 RESID 127 (N): C 173.900 173.900 175.536 -1.636 RESID 127 (N): CA 54.749 54.749 54.194 0.555 RESID 127 (N): CB 41.696 41.696 40.048 1.648 RESID 127 (N): H 7.276 7.276 8.020 -0.744 RESID 128 (L): N 122.909 122.909 122.552 0.357 RESID 128 (L): HA 4.529 4.529 4.721 -0.192 RESID 128 (L): CA 53.867 53.867 52.587 1.280 RESID 128 (L): CB 41.539 41.539 41.618 -0.079 RESID 128 (L): H 7.985 7.985 7.898 0.087 RESID 129 (P): HA 4.448 4.448 4.815 -0.367 RESID 129 (P): C 177.500 177.500 176.089 1.411 RESID 129 (P): CA 62.193 62.193 61.415 0.778 RESID 129 (P): CB 32.142 32.142 33.011 -0.869 RESID 130 (Q): N 122.257 122.257 118.261 3.996 RESID 130 (Q): HA 4.110 4.110 4.572 -0.462 RESID 130 (Q): CA 56.201 56.201 55.529 0.672 RESID 130 (Q): CB 30.013 30.013 28.983 1.030 RESID 130 (Q): H 8.493 8.493 8.389 0.104 RESID 131 (K): N 125.905 125.905 127.892 -1.987 RESID 131 (K): HA 4.181 4.181 4.370 -0.189 RESID 131 (K): C 176.400 176.400 177.102 -0.702 RESID 131 (K): CA 56.137 56.137 54.988 1.149 RESID 131 (K): CB 35.078 35.078 32.014 3.064 RESID 131 (K): H 8.180 8.180 8.538 -0.358 RESID 132 (G): N 123.073 123.073 116.968 6.105 RESID 132 (G): H 8.071 8.071 8.664 -0.593 RESID 133 (D): CA 54.013 54.013 53.047 0.966 RESID 133 (D): CB 40.622 40.622 42.307 -1.685 RESID 134 (G): N 108.689 108.689 109.973 -1.284 RESID 134 (G): CA 45.194 45.194 45.159 0.035 RESID 134 (G): H 7.729 7.729 8.254 -0.525 RESID 135 (Y): HA 4.723 4.723 5.359 -0.636 RESID 135 (Y): C 175.300 175.300 174.328 0.972 RESID 135 (Y): CA 58.138 58.138 56.970 1.168 RESID 135 (Y): CB 40.943 40.943 42.265 -1.322 RESID 136 (D): N 122.768 122.768 122.950 -0.182 RESID 136 (D): HA 4.547 4.547 4.979 -0.432 RESID 136 (D): C 175.100 175.100 177.159 -2.059 RESID 136 (D): CA 52.882 52.882 52.267 0.615 RESID 136 (D): CB 41.308 41.308 41.862 -0.554 RESID 136 (D): H 8.737 8.737 8.713 0.024 RESID 137 (Y): N 124.052 124.052 125.672 -1.620 RESID 137 (Y): HA 4.218 4.218 4.510 -0.292 RESID 137 (Y): C 176.000 176.000 175.368 0.632 RESID 137 (Y): CA 58.786 58.786 57.875 0.911 RESID 137 (Y): CB 38.481 38.481 37.784 0.697 RESID 137 (Y): H 7.526 7.526 8.159 -0.633 RESID 138 (A): N 124.484 124.484 122.641 1.843 RESID 138 (A): HA 3.867 3.867 3.969 -0.102 RESID 138 (A): CA 54.520 54.520 54.037 0.483 RESID 138 (A): CB 18.142 18.142 17.629 0.513 RESID 138 (A): H 7.839 7.839 7.762 0.077 RESID 139 (A): N 119.418 119.418 121.199 -1.781 RESID 139 (A): HA 4.070 4.070 4.123 -0.053 RESID 139 (A): CA 53.304 53.304 54.553 -1.249 RESID 139 (A): CB 18.856 18.856 18.310 0.546 RESID 139 (A): H 7.632 7.632 7.909 -0.277 RESID 140 (W): N 119.411 119.411 119.052 0.359 RESID 140 (W): HA 4.443 4.443 4.780 -0.337 RESID 140 (W): C 169.900 169.900 177.126 -7.226 RESID 140 (W): CA 58.403 58.403 60.148 -1.744 RESID 140 (W): CB 30.053 30.053 29.529 0.524 RESID 140 (W): H 7.618 7.618 7.586 0.032 RESID 141 (V): N 119.003 119.003 116.932 2.071 RESID 141 (V): HA 3.788 3.788 3.404 0.384 RESID 141 (V): C 177.600 177.600 177.652 -0.052 RESID 141 (V): CA 62.843 62.843 64.804 -1.961 RESID 141 (V): CB 32.438 32.438 31.570 0.868 RESID 141 (V): H 7.715 7.715 7.412 0.303 RESID 142 (K): N 123.396 123.396 119.286 4.110 RESID 142 (K): HA 4.183 4.183 4.120 0.063 RESID 142 (K): CA 56.610 56.610 57.723 -1.113 RESID 142 (K): CB 32.952 32.952 33.366 -0.414 RESID 142 (K): H 7.655 7.655 7.746 -0.091 RESID 143 (T): N 114.838 114.838 116.748 -1.910 RESID 143 (T): HA 4.262 4.262 4.464 -0.202 RESID 143 (T): CA 61.601 61.601 61.581 0.020 RESID 143 (T): CB 69.843 69.843 70.599 -0.756 RESID 143 (T): H 7.904 7.904 7.994 -0.090 N HA C CA CB H RESID 3 (S): -0.949 ----- 0.001 -3.856 0.530 -0.403 RESID 4 (S): -2.959 0.048 -0.501 -0.427 0.828 -0.250 RESID 5 (G): -1.599 ----- 1.847 0.548 ----- -0.180 RESID 6 (V): -1.945 0.017 ----- -0.303 0.625 0.199 RESID 7 (T): 1.050 -0.263 ----- 2.113 -0.272 0.327 RESID 8 (A): -0.454 -0.183 ----- 0.292 -0.877 -0.015 RESID 9 (E): 0.443 -0.063 -10.007 0.270 0.010 0.392 RESID 10 (Q): 2.621 -0.761 -1.015 -0.597 0.171 -0.195 RESID 11 (M): 0.552 -0.360 0.895 0.211 -0.779 0.370 RESID 12 (Q): -0.433 -0.185 0.542 -0.041 -1.535 -0.464 RESID 13 (E): 1.726 -0.144 -9.117 0.305 -0.479 -0.515 RESID 14 (F): -2.733 0.817 1.511 -2.684 -1.212 0.181 RESID 15 (K): 2.686 0.363 -0.784 0.415 0.414 0.958 RESID 16 (Q): 0.010 0.074 -9.031 1.094 0.254 0.208 RESID 17 (S): -1.346 0.033 -1.746 -0.850 -0.365 -0.015 RESID 18 (F): 5.074 -1.093 0.137 3.107 1.516 0.256 RESID 19 (D): -5.997 0.679 0.728 -0.027 -0.357 1.526 RESID 20 (A): -0.357 -0.032 -9.158 0.074 -0.492 -0.324 RESID 21 (F): -0.322 -0.249 -0.319 1.142 -0.113 -0.192 RESID 22 (D): 2.264 -0.586 1.272 -0.449 -5.779 -0.426 RESID 23 (G): 4.210 ----- 0.372 1.994 ----- -0.884 RESID 24 (N): -6.296 -0.276 -0.166 -1.931 -3.243 -1.290 RESID 25 (H): 0.198 -0.135 -0.607 -0.671 -0.755 -1.488 RESID 26 (D): 0.979 0.101 ----- -1.320 0.433 -0.136 RESID 27 (G): 6.603 ----- 0.028 1.631 ----- 1.922 RESID 28 (I): -2.167 0.134 1.907 -0.769 0.919 0.423 RESID 29 (L): 3.048 -0.156 1.003 -0.175 -5.100 0.573 RESID 30 (D): 2.117 -0.141 -1.821 -1.640 -2.924 0.661 RESID 31 (K): -8.203 0.036 -8.778 1.373 0.686 -0.333 RESID 32 (L): 2.723 0.037 -1.394 -0.192 -0.592 -1.039 RESID 33 (E): 6.151 -0.212 ----- 1.945 2.113 0.694 RESID 34 (F): -4.877 0.194 0.208 -0.304 -2.062 0.696 RESID 35 (R): 2.476 0.110 0.921 0.203 0.368 -1.065 RESID 36 (S): 0.010 -0.109 ----- 0.359 -0.192 0.154 RESID 37 (C): 1.738 -0.230 ----- -2.130 -0.962 -0.385 RESID 38 (L): -1.232 -0.036 -8.138 0.848 0.129 0.160 RESID 39 (S): -1.513 -0.486 0.876 0.284 -0.473 0.663 RESID 40 (S): 0.702 -0.006 0.102 0.194 -0.285 -0.211 RESID 41 (M): -0.706 -0.043 -0.290 0.597 1.367 -0.472 RESID 42 (G): 0.347 ----- 0.992 0.271 ----- -0.161 RESID 43 (L): -1.419 -0.418 -0.550 -0.041 -0.146 -0.530 RESID 44 (I): -2.069 -0.120 -0.198 -0.945 0.631 -0.565 RESID 45 (D): -2.278 -0.142 0.368 1.729 1.752 -0.305 RESID 46 (I): -3.586 -0.488 -0.365 3.162 3.620 0.365 RESID 47 (D): -2.401 0.252 -0.157 -3.980 0.170 0.172 RESID 48 (F): 4.152 -0.240 1.204 0.763 -1.338 0.228 RESID 49 (T): -6.835 -0.366 1.597 0.133 0.864 -0.528 RESID 50 (G): -3.929 ----- ----- -0.641 ----- -0.859 RESID 51 (G): 0.621 ----- ----- -0.134 ----- -0.012 RESID 52 (E): 0.051 0.029 -1.622 -0.947 1.313 -0.065 RESID 53 (D): 3.765 0.335 -1.423 -3.158 1.227 0.025 RESID 54 (A): 3.566 0.240 -9.063 0.303 0.540 0.831 RESID 55 (Q): -0.278 0.035 0.822 0.154 -0.287 0.289 RESID 56 (Y): 5.899 -0.265 -0.491 2.617 -0.522 0.616 RESID 57 (D): -2.922 -0.028 0.392 0.269 -0.349 0.385 RESID 58 (A): -0.585 -0.098 -9.194 0.307 -0.546 -0.639 RESID 59 (I): 2.695 -0.280 0.546 1.149 0.321 -0.167 RESID 60 (Y): -1.222 -0.484 1.125 1.378 -0.747 -0.260 RESID 61 (N): 0.066 -0.307 0.444 -0.684 -0.575 -0.255 RESID 62 (N): 2.081 -0.120 ----- -0.010 0.108 0.386 RESID 63 (V): 1.152 -0.370 ----- 0.908 -0.614 0.422 RESID 64 (T): -4.281 -0.575 2.360 1.438 1.271 -0.268 RESID 65 (K): -8.522 -0.711 0.523 0.829 -3.038 -2.014 RESID 66 (G): 1.267 ----- 1.815 -0.211 ----- -0.204 RESID 67 (E): -1.450 -0.285 0.901 1.145 -0.846 -0.544 RESID 68 (N): 1.534 -0.113 -0.061 0.380 -3.041 0.151 RESID 69 (G): -2.771 ----- -1.078 -0.928 ----- -1.526 RESID 70 (V): 2.528 -0.922 0.181 2.682 1.251 0.684 RESID 71 (S): 1.838 -0.439 -1.282 0.238 -0.489 0.921 RESID 72 (F): 3.309 -0.646 -0.628 -0.417 -0.357 1.088 RESID 73 (D): -2.130 -0.564 0.655 0.464 -0.307 0.604 RESID 74 (N): 0.628 -0.003 0.081 -0.612 -1.466 -0.165 RESID 75 (Y): 5.155 -0.366 -1.119 -0.260 0.387 -0.006 RESID 76 (V): 1.005 -1.200 -1.262 0.517 0.285 0.553 RESID 77 (Q): -0.218 -0.383 0.662 0.957 -0.386 -1.391 RESID 78 (Y): 0.515 -0.383 0.261 1.091 -1.175 -0.116 RESID 79 (M): -2.410 -0.039 -8.464 -3.780 -1.900 -0.333 RESID 80 (K): 1.630 -0.085 -0.618 0.473 0.092 -0.089 RESID 81 (E): -1.819 -0.091 -0.344 -1.666 0.004 -0.140 RESID 82 (K): 1.449 0.006 ----- -2.077 -0.598 -0.165 RESID 83 (N): 0.575 0.090 1.342 -1.577 0.244 -0.054 RESID 84 (D): 1.821 0.029 ----- -1.782 0.155 -0.073 RESID 85 (E): 1.589 -0.018 ----- -1.399 -0.351 -0.238 RESID 86 (N): 1.151 -0.382 ----- -0.199 -0.182 0.101 RESID 87 (P): ----- 0.060 ----- -0.634 -0.469 ----- RESID 88 (S): 2.701 ----- ----- -0.253 1.294 -1.031 RESID 89 (P): ----- -0.190 0.467 0.404 0.305 ----- RESID 90 (E): 0.550 -0.443 -0.292 0.608 1.289 -0.534 RESID 91 (Q): 0.977 -0.046 0.450 -0.409 0.672 -0.098 RESID 92 (L): 0.722 -0.502 -1.388 0.265 0.100 -0.236 RESID 93 (N): 0.394 -0.613 0.712 -0.380 0.082 -0.158 RESID 94 (E): -1.392 -0.260 -0.095 0.324 -0.496 -0.117 RESID 95 (I): -0.822 0.117 0.375 -0.280 1.422 -1.006 RESID 96 (F): 1.625 0.430 -0.306 -3.217 -0.198 -0.349 RESID 97 (S): 1.165 -0.181 0.625 0.387 0.024 -0.061 RESID 98 (T): -2.191 -0.048 0.633 -0.476 -0.258 -0.021 RESID 99 (I): -0.271 0.273 -0.169 -0.768 0.451 -0.392 RESID 100 (A): 3.574 -0.075 ----- 1.544 0.641 0.453 RESID 101 (A): -0.167 0.046 ----- 0.318 1.060 -0.508 RESID 102 (G): -1.305 ----- 0.074 0.521 ----- 0.133 RESID 103 (K): 0.281 -0.414 1.372 0.978 -1.661 -0.072 RESID 104 (D): 1.995 -0.149 -0.061 -0.346 -1.268 -0.290 RESID 105 (S): -4.594 -0.261 0.328 -1.343 1.379 -0.507 RESID 106 (I): -8.465 0.249 ----- -0.785 0.160 -0.639 RESID 107 (T): ----- 0.221 ----- -0.725 1.210 ----- RESID 108 (E): -1.339 0.011 ----- 0.458 0.298 0.239 RESID 109 (T): 0.859 -0.296 ----- -0.006 0.415 -0.284 RESID 110 (D): 0.491 -0.294 ----- 0.676 -0.034 -0.069 RESID 111 (M): -0.314 -0.150 ----- 0.969 1.716 -0.146 RESID 112 (Q): 2.050 0.077 ----- 0.035 -0.134 -0.202 RESID 113 (K): 3.192 -0.081 ----- 1.205 0.320 0.148 RESID 114 (A): 0.279 -0.058 -0.382 0.275 0.804 0.088 RESID 115 (G): 23.462 ----- 0.884 0.024 ----- 0.180 RESID 116 (M): -0.425 -0.360 -0.714 3.295 0.675 -0.003 RESID 117 (S): 0.836 -0.188 -0.911 -0.350 0.753 0.191 RESID 118 (A): -4.422 0.024 -9.360 0.466 -0.344 -0.148 RESID 119 (E): 0.560 -0.031 -9.214 0.775 0.139 -0.239 RESID 120 (Q): 3.664 -0.413 -0.559 1.475 -0.597 0.036 RESID 121 (I): -1.454 0.015 ----- 0.267 0.412 -0.299 RESID 122 (E): 1.548 -0.225 0.067 0.798 0.010 -0.303 RESID 123 (Y): -0.715 -0.224 0.398 0.526 -0.396 0.016 RESID 124 (V): 2.291 -0.047 -6.651 -0.199 -0.006 -0.415 RESID 125 (K): -0.848 -0.188 ----- 0.916 0.007 -0.177 RESID 126 (A): -2.600 -0.191 -0.027 -0.923 0.115 -0.022 RESID 127 (N): -2.687 -0.038 -1.636 0.555 1.648 -0.744 RESID 128 (L): 0.357 -0.192 ----- 1.280 -0.079 0.087 RESID 129 (P): ----- -0.367 1.411 0.778 -0.869 ----- RESID 130 (Q): 3.996 -0.462 ----- 0.672 1.030 0.104 RESID 131 (K): -1.987 -0.189 -0.702 1.149 3.064 -0.358 RESID 132 (G): 6.105 ----- ----- ----- ----- -0.593 RESID 133 (D): ----- ----- ----- 0.966 -1.685 ----- RESID 134 (G): -1.284 ----- ----- 0.035 ----- -0.525 RESID 135 (Y): ----- -0.636 0.972 1.168 -1.322 ----- RESID 136 (D): -0.182 -0.432 -2.059 0.615 -0.554 0.024 RESID 137 (Y): -1.620 -0.292 0.632 0.911 0.697 -0.633 RESID 138 (A): 1.843 -0.102 ----- 0.483 0.513 0.077 RESID 139 (A): -1.781 -0.053 ----- -1.249 0.546 -0.277 RESID 140 (W): 0.359 -0.337 -7.226 -1.744 0.524 0.032 RESID 141 (V): 2.071 0.384 -0.052 -1.961 0.868 0.303 RESID 142 (K): 4.110 0.063 ----- -1.113 -0.414 -0.091 RESID 143 (T): -1.910 -0.202 ----- 0.020 -0.756 -0.090 DATA CS_STAT_INFO N RMS: 3.452 ppm Count: 135 Average Difference: -0.236 +/- 3.457 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 145 Average Difference: 0.119 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 3.256 ppm Count: 104 Average Difference: 0.957 +/- 3.127 ppm DATA CS_STAT_INFO CA RMS: 1.264 ppm Count: 141 Average Difference: -0.045 +/- 1.268 ppm DATA CS_STAT_INFO CB RMS: 1.252 ppm Count: 129 Average Difference: 0.081 +/- 1.254 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 135 Average Difference: 0.099 +/- 0.547 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 174.450 4.450 RESID 2 (S): CA 57.200 57.200 59.736 -2.536 RESID 3 (S): N 121.400 121.400 115.576 5.824 RESID 3 (S): C 174.700 174.700 173.023 1.677 RESID 3 (S): CA 54.500 54.500 57.683 -3.183 RESID 3 (S): CB 63.800 63.800 63.928 -0.129 RESID 3 (S): H 7.600 7.600 7.865 -0.265 RESID 4 (S): N 118.232 118.232 122.551 -4.319 RESID 4 (S): HA 4.352 4.352 5.342 -0.990 RESID 4 (S): C 175.000 175.000 174.750 0.250 RESID 4 (S): CA 58.739 58.739 58.927 -0.188 RESID 4 (S): CB 63.735 63.735 63.366 0.369 RESID 4 (S): H 8.245 8.245 8.637 -0.392 RESID 5 (G): N 111.015 111.015 113.127 -2.112 RESID 5 (G): C 175.900 175.900 172.545 3.355 RESID 5 (G): CA 45.178 45.178 45.758 -0.580 RESID 5 (G): H 8.282 8.282 8.481 -0.199 RESID 6 (V): N 119.582 119.582 120.429 -0.847 RESID 6 (V): HA 4.336 4.336 4.408 -0.072 RESID 6 (V): CA 61.360 61.360 60.664 0.695 RESID 6 (V): CB 33.324 33.324 33.843 -0.519 RESID 6 (V): H 7.829 7.829 7.856 -0.027 RESID 7 (T): N 118.152 118.152 120.896 -2.744 RESID 7 (T): HA 4.319 4.319 4.582 -0.263 RESID 7 (T): CA 61.162 61.162 59.967 1.195 RESID 7 (T): CB 71.098 71.098 70.985 0.113 RESID 7 (T): H 8.366 8.366 8.102 0.264 RESID 8 (A): N 124.443 124.443 124.287 0.156 RESID 8 (A): HA 4.013 4.013 4.226 -0.213 RESID 8 (A): CA 55.321 55.321 55.010 0.311 RESID 8 (A): CB 17.954 17.954 18.911 -0.957 RESID 8 (A): H 8.796 8.796 8.736 0.060 RESID 9 (E): N 118.606 118.606 118.222 0.384 RESID 9 (E): HA 3.922 3.922 3.994 -0.072 RESID 9 (E): C 169.300 169.300 179.179 -9.879 RESID 9 (E): CA 60.093 60.093 59.671 0.422 RESID 9 (E): CB 28.933 28.933 29.036 -0.103 RESID 9 (E): H 8.646 8.646 8.588 0.058 RESID 10 (Q): N 121.225 121.225 118.983 2.242 RESID 10 (Q): HA 3.693 3.693 4.201 -0.508 RESID 10 (Q): C 177.800 177.800 178.644 -0.844 RESID 10 (Q): CA 58.328 58.328 59.048 -0.721 RESID 10 (Q): CB 28.672 28.672 28.402 0.270 RESID 10 (Q): H 7.685 7.685 8.425 -0.740 RESID 11 (M): N 118.608 118.608 115.703 2.905 RESID 11 (M): HA 4.312 4.312 4.712 -0.400 RESID 11 (M): C 178.800 178.800 177.481 1.319 RESID 11 (M): CA 57.764 57.764 58.565 -0.801 RESID 11 (M): CB 30.911 30.911 32.700 -1.789 RESID 11 (M): H 8.346 8.346 7.951 0.395 RESID 12 (Q): N 118.886 118.886 115.493 3.393 RESID 12 (Q): HA 4.054 4.054 4.292 -0.238 RESID 12 (Q): C 178.500 178.500 177.733 0.767 RESID 12 (Q): CA 58.776 58.776 57.366 1.410 RESID 12 (Q): CB 28.168 28.168 29.469 -1.301 RESID 12 (Q): H 7.737 7.737 7.665 0.072 RESID 13 (E): N 121.503 121.503 121.609 -0.106 RESID 13 (E): HA 4.057 4.057 4.165 -0.108 RESID 13 (E): C 170.100 170.100 178.500 -8.400 RESID 13 (E): CA 59.477 59.477 58.856 0.621 RESID 13 (E): CB 29.118 29.118 30.169 -1.051 RESID 13 (E): H 7.614 7.614 7.999 -0.385 RESID 14 (F): N 119.656 119.656 119.233 0.423 RESID 14 (F): HA 5.120 5.120 4.592 0.528 RESID 14 (F): C 178.400 178.400 177.113 1.287 RESID 14 (F): CA 57.878 57.878 59.558 -1.680 RESID 14 (F): CB 37.830 37.830 38.808 -0.978 RESID 14 (F): H 8.661 8.661 8.832 -0.171 RESID 15 (K): N 121.752 121.752 120.107 1.645 RESID 15 (K): HA 4.030 4.030 1.906 2.124 RESID 15 (K): C 177.600 177.600 177.548 0.052 RESID 15 (K): CA 59.095 59.095 58.812 0.283 RESID 15 (K): CB 32.008 32.008 31.565 0.443 RESID 15 (K): H 8.620 8.620 7.263 1.357 RESID 16 (Q): N 117.648 117.648 117.745 -0.097 RESID 16 (Q): HA 4.132 4.132 3.779 0.353 RESID 16 (Q): C 169.500 169.500 178.624 -9.124 RESID 16 (Q): CA 59.172 59.172 58.229 0.943 RESID 16 (Q): CB 28.548 28.548 28.004 0.544 RESID 16 (Q): H 7.994 7.994 7.573 0.421 RESID 17 (S): N 115.990 115.990 116.431 -0.441 RESID 17 (S): HA 4.353 4.353 4.218 0.135 RESID 17 (S): C 175.100 175.100 176.889 -1.789 RESID 17 (S): CA 61.404 61.404 61.623 -0.219 RESID 17 (S): CB 62.851 62.851 63.350 -0.499 RESID 17 (S): H 8.238 8.238 8.028 0.210 RESID 18 (F): N 124.236 124.236 118.723 5.513 RESID 18 (F): HA 3.626 3.626 4.746 -1.120 RESID 18 (F): C 177.400 177.400 177.053 0.347 RESID 18 (F): CA 62.408 62.408 58.408 4.000 RESID 18 (F): CB 40.164 40.164 37.837 2.327 RESID 18 (F): H 8.605 8.605 7.581 1.024 RESID 19 (D): N 116.393 116.393 123.079 -6.686 RESID 19 (D): HA 4.297 4.297 4.027 0.270 RESID 19 (D): C 178.900 178.900 178.523 0.377 RESID 19 (D): CA 57.151 57.151 57.348 -0.197 RESID 19 (D): CB 40.100 40.100 39.600 0.500 RESID 19 (D): H 8.539 8.539 8.139 0.400 RESID 20 (A): N 121.291 121.291 120.697 0.594 RESID 20 (A): HA 3.865 3.865 3.939 -0.074 RESID 20 (A): C 169.300 169.300 178.817 -9.517 RESID 20 (A): CA 54.443 54.443 54.402 0.041 RESID 20 (A): CB 17.830 17.830 18.427 -0.597 RESID 20 (A): H 7.600 7.600 7.783 -0.183 RESID 21 (F): N 114.007 114.007 114.979 -0.972 RESID 21 (F): HA 4.287 4.287 4.558 -0.271 RESID 21 (F): C 175.000 175.000 176.413 -1.413 RESID 21 (F): CA 59.469 59.469 59.962 -0.493 RESID 21 (F): CB 39.508 39.508 40.718 -1.210 RESID 21 (F): H 7.308 7.308 7.825 -0.517 RESID 22 (D): N 122.514 122.514 120.693 1.821 RESID 22 (D): HA 4.402 4.402 4.900 -0.498 RESID 22 (D): C 177.500 177.500 177.662 -0.162 RESID 22 (D): CA 52.146 52.146 54.243 -2.097 RESID 22 (D): CB 38.170 38.170 43.746 -5.577 RESID 22 (D): H 7.356 7.356 8.480 -1.124 RESID 23 (G): N 111.760 111.760 112.324 -0.564 RESID 23 (G): C 174.300 174.300 175.020 -0.720 RESID 23 (G): CA 47.327 47.327 46.828 0.499 RESID 23 (G): H 7.578 7.578 8.848 -1.270 RESID 24 (N): N 113.459 113.459 118.498 -5.039 RESID 24 (N): HA 4.578 4.578 4.572 0.006 RESID 24 (N): C 175.100 175.100 174.289 0.811 RESID 24 (N): CA 50.900 50.900 52.643 -1.743 RESID 24 (N): CB 36.737 36.737 40.157 -3.420 RESID 24 (N): H 7.506 7.506 8.519 -1.013 RESID 25 (H): N 115.226 115.226 115.706 -0.480 RESID 25 (H): HA 4.194 4.194 4.449 -0.255 RESID 25 (H): C 174.100 174.100 174.192 -0.092 RESID 25 (H): CA 56.193 56.193 56.706 -0.513 RESID 25 (H): CB 26.312 26.312 26.761 -0.449 RESID 25 (H): H 7.567 7.567 8.995 -1.428 RESID 26 (D): N 118.449 118.449 119.070 -0.621 RESID 26 (D): HA 4.650 4.650 4.628 0.022 RESID 26 (D): CA 53.145 53.145 55.118 -1.973 RESID 26 (D): CB 40.831 40.831 40.342 0.489 RESID 26 (D): H 8.209 8.209 8.388 -0.179 RESID 27 (G): N 113.412 113.412 104.444 8.968 RESID 27 (G): C 172.600 172.600 171.790 0.810 RESID 27 (G): CA 45.746 45.746 44.586 1.160 RESID 27 (G): H 10.418 10.418 8.593 1.825 RESID 28 (I): N 117.354 117.354 113.753 3.601 RESID 28 (I): HA 4.773 4.773 4.279 0.494 RESID 28 (I): C 175.500 175.500 172.445 3.055 RESID 28 (I): CA 58.674 58.674 57.442 1.232 RESID 28 (I): CB 42.992 42.992 40.972 2.020 RESID 28 (I): H 7.656 7.656 6.726 0.930 RESID 29 (L): N 126.371 126.371 120.931 5.440 RESID 29 (L): HA 5.405 5.405 5.088 0.317 RESID 29 (L): C 176.000 176.000 174.759 1.241 RESID 29 (L): CA 52.435 52.435 52.816 -0.381 RESID 29 (L): CB 41.776 41.776 46.111 -4.335 RESID 29 (L): H 8.920 8.920 8.624 0.296 RESID 30 (D): N 125.973 125.973 124.947 1.026 RESID 30 (D): HA 4.658 4.658 4.787 -0.129 RESID 30 (D): C 174.700 174.700 176.620 -1.920 RESID 30 (D): CA 52.633 52.633 53.486 -0.853 RESID 30 (D): CB 40.606 40.606 43.639 -3.033 RESID 30 (D): H 9.230 9.230 8.649 0.581 RESID 31 (K): N 116.128 116.128 123.914 -7.786 RESID 31 (K): HA 3.583 3.583 4.213 -0.630 RESID 31 (K): C 170.100 170.100 179.145 -9.045 RESID 31 (K): CA 60.769 60.769 59.533 1.236 RESID 31 (K): CB 33.070 33.070 32.449 0.621 RESID 31 (K): H 8.140 8.140 8.693 -0.553 RESID 32 (L): N 120.781 120.781 120.310 0.471 RESID 32 (L): HA 4.126 4.126 4.024 0.102 RESID 32 (L): C 177.500 177.500 177.925 -0.425 RESID 32 (L): CA 57.668 57.668 58.302 -0.634 RESID 32 (L): CB 41.405 41.405 42.041 -0.636 RESID 32 (L): H 8.005 8.005 9.039 -1.034 RESID 33 (E): N 124.356 124.356 118.281 6.075 RESID 33 (E): HA 4.113 4.113 4.331 -0.218 RESID 33 (E): CA 59.037 59.037 57.700 1.337 RESID 33 (E): CB 31.189 31.189 29.085 2.104 RESID 33 (E): H 8.790 8.790 8.175 0.615 RESID 34 (F): N 118.327 118.327 123.106 -4.779 RESID 34 (F): HA 4.300 4.300 4.198 0.102 RESID 34 (F): C 176.500 176.500 176.472 0.028 RESID 34 (F): CA 59.766 59.766 59.309 0.457 RESID 34 (F): CB 36.975 36.975 39.007 -2.032 RESID 34 (F): H 9.487 9.487 8.907 0.580 RESID 35 (R): N 121.806 121.806 120.142 1.664 RESID 35 (R): HA 3.118 3.118 3.766 -0.648 RESID 35 (R): C 178.700 178.700 177.850 0.850 RESID 35 (R): CA 59.739 59.739 60.854 -1.115 RESID 35 (R): CB 29.600 29.600 30.014 -0.413 RESID 35 (R): H 7.099 7.099 8.632 -1.533 RESID 36 (S): N 115.789 115.789 116.002 -0.213 RESID 36 (S): HA 3.957 3.957 4.153 -0.196 RESID 36 (S): CA 61.673 61.673 61.254 0.419 RESID 36 (S): CB 62.650 62.650 63.059 -0.409 RESID 36 (S): H 7.690 7.690 7.880 -0.190 RESID 37 (C): N 123.683 123.683 121.613 2.070 RESID 37 (C): HA 2.067 2.067 2.098 -0.031 RESID 37 (C): CA 61.148 61.148 63.020 -1.872 RESID 37 (C): CB 26.027 26.027 26.963 -0.936 RESID 37 (C): H 7.528 7.528 7.829 -0.301 RESID 38 (L): N 117.642 117.642 118.407 -0.765 RESID 38 (L): HA 3.701 3.701 3.647 0.054 RESID 38 (L): C 170.300 170.300 178.501 -8.201 RESID 38 (L): CA 58.198 58.198 57.075 1.123 RESID 38 (L): CB 41.143 41.143 40.650 0.493 RESID 38 (L): H 7.901 7.901 8.005 -0.104 RESID 39 (S): N 115.268 115.268 116.552 -1.284 RESID 39 (S): HA 4.118 4.118 4.414 -0.296 RESID 39 (S): C 178.300 178.300 177.293 1.007 RESID 39 (S): CA 61.488 61.488 61.321 0.167 RESID 39 (S): CB 62.551 62.551 63.317 -0.766 RESID 39 (S): H 8.344 8.344 8.138 0.206 RESID 40 (S): N 119.842 119.842 118.181 1.661 RESID 40 (S): HA 4.253 4.253 4.404 -0.151 RESID 40 (S): C 175.800 175.800 176.142 -0.342 RESID 40 (S): CA 61.687 61.687 61.214 0.473 RESID 40 (S): CB 63.050 63.050 63.145 -0.095 RESID 40 (S): H 7.900 7.900 8.107 -0.207 RESID 41 (M): N 117.799 117.799 119.342 -1.543 RESID 41 (M): HA 4.427 4.427 4.541 -0.114 RESID 41 (M): C 176.200 176.200 176.030 0.170 RESID 41 (M): CA 56.154 56.154 55.414 0.740 RESID 41 (M): CB 34.320 34.320 33.562 0.758 RESID 41 (M): H 7.364 7.364 7.932 -0.568 RESID 42 (G): N 107.942 107.942 108.229 -0.287 RESID 42 (G): C 175.100 175.100 174.082 1.018 RESID 42 (G): CA 46.107 46.107 45.568 0.539 RESID 42 (G): H 7.741 7.741 7.982 -0.241 RESID 43 (L): N 118.548 118.548 120.087 -1.539 RESID 43 (L): HA 4.192 4.192 4.687 -0.495 RESID 43 (L): C 176.200 176.200 177.442 -1.242 RESID 43 (L): CA 55.772 55.772 56.150 -0.378 RESID 43 (L): CB 43.192 43.192 43.498 -0.306 RESID 43 (L): H 7.721 7.721 8.280 -0.559 RESID 44 (I): N 112.479 112.479 115.938 -3.459 RESID 44 (I): HA 4.327 4.327 4.394 -0.067 RESID 44 (I): C 174.200 174.200 174.425 -0.225 RESID 44 (I): CA 58.969 58.969 60.127 -1.158 RESID 44 (I): CB 41.218 41.218 39.904 1.314 RESID 44 (I): H 7.024 7.024 7.853 -0.829 RESID 45 (D): N 123.389 123.389 124.920 -1.531 RESID 45 (D): HA 4.513 4.513 4.908 -0.395 RESID 45 (D): C 176.000 176.000 176.954 -0.954 RESID 45 (D): CA 54.284 54.284 52.270 2.014 RESID 45 (D): CB 41.201 41.201 42.783 -1.582 RESID 45 (D): H 8.424 8.424 8.402 0.022 RESID 46 (I): N 121.098 121.098 116.345 4.753 RESID 46 (I): HA 3.875 3.875 3.837 0.038 RESID 46 (I): C 175.500 175.500 176.357 -0.857 RESID 46 (I): CA 61.644 61.644 62.422 -0.778 RESID 46 (I): CB 38.912 38.912 36.268 2.644 RESID 46 (I): H 7.972 7.972 8.377 -0.405 RESID 47 (D): N 123.479 123.479 116.782 6.697 RESID 47 (D): HA 4.530 4.530 4.366 0.164 RESID 47 (D): C 176.000 176.000 175.391 0.609 RESID 47 (D): CA 53.801 53.801 54.901 -1.100 RESID 47 (D): CB 41.216 41.216 39.777 1.439 RESID 47 (D): H 8.138 8.138 8.506 -0.368 RESID 48 (F): N 122.260 122.260 120.567 1.693 RESID 48 (F): HA 4.534 4.534 4.463 0.071 RESID 48 (F): C 176.400 176.400 175.441 0.959 RESID 48 (F): CA 58.067 58.067 57.548 0.519 RESID 48 (F): CB 39.188 39.188 39.821 -0.633 RESID 48 (F): H 8.174 8.174 7.425 0.749 RESID 49 (T): N 115.040 115.040 120.832 -5.792 RESID 49 (T): HA 4.188 4.188 4.072 0.116 RESID 49 (T): C 175.500 175.500 174.490 1.010 RESID 49 (T): CA 62.578 62.578 64.355 -1.776 RESID 49 (T): CB 69.866 69.866 68.368 1.498 RESID 49 (T): H 8.251 8.251 7.990 0.261 RESID 50 (G): N 111.084 111.084 117.004 -5.920 RESID 50 (G): CA 45.502 45.502 45.364 0.138 RESID 50 (G): H 7.848 7.848 9.477 -1.629 RESID 51 (G): N 109.185 109.185 109.563 -0.378 RESID 51 (G): CA 45.027 45.027 44.539 0.488 RESID 51 (G): H 8.053 8.053 7.943 0.110 RESID 52 (E): N 121.293 121.293 117.448 3.845 RESID 52 (E): HA 4.180 4.180 4.425 -0.245 RESID 52 (E): C 176.300 176.300 177.020 -0.720 RESID 52 (E): CA 56.886 56.886 58.237 -1.351 RESID 52 (E): CB 30.180 30.180 29.836 0.344 RESID 52 (E): H 8.283 8.283 7.999 0.284 RESID 53 (D): N 123.950 123.950 118.891 5.059 RESID 53 (D): HA 4.619 4.619 4.607 0.012 RESID 53 (D): C 176.200 176.200 176.585 -0.385 RESID 53 (D): CA 54.205 54.205 54.765 -0.560 RESID 53 (D): CB 41.734 41.734 40.532 1.202 RESID 53 (D): H 8.653 8.653 8.551 0.102 RESID 54 (A): N 125.053 125.053 122.555 2.498 RESID 54 (A): HA 4.090 4.090 4.138 -0.048 RESID 54 (A): C 170.500 170.500 179.212 -8.712 RESID 54 (A): CA 55.025 55.025 54.979 0.046 RESID 54 (A): CB 18.681 18.681 18.758 -0.077 RESID 54 (A): H 8.274 8.274 7.910 0.364 RESID 55 (Q): N 119.004 119.004 117.812 1.192 RESID 55 (Q): HA 4.059 4.059 4.015 0.044 RESID 55 (Q): C 178.700 178.700 178.281 0.419 RESID 55 (Q): CA 58.824 58.824 58.714 0.110 RESID 55 (Q): CB 28.216 28.216 28.303 -0.087 RESID 55 (Q): H 8.223 8.223 8.488 -0.265 RESID 56 (Y): N 120.546 120.546 120.595 -0.049 RESID 56 (Y): HA 4.151 4.151 4.114 0.037 RESID 56 (Y): C 176.600 176.600 177.237 -0.637 RESID 56 (Y): CA 60.802 60.802 59.285 1.517 RESID 56 (Y): CB 37.560 37.560 38.137 -0.577 RESID 56 (Y): H 8.210 8.210 7.707 0.503 RESID 57 (D): N 119.988 119.988 119.872 0.116 RESID 57 (D): HA 3.835 3.835 4.344 -0.509 RESID 57 (D): C 178.100 178.100 178.523 -0.423 RESID 57 (D): CA 58.013 58.013 57.898 0.115 RESID 57 (D): CB 40.070 40.070 40.438 -0.368 RESID 57 (D): H 8.399 8.399 8.486 -0.087 RESID 58 (A): N 120.051 120.051 121.624 -1.573 RESID 58 (A): HA 4.055 4.055 4.191 -0.136 RESID 58 (A): C 170.300 170.300 179.236 -8.936 RESID 58 (A): CA 55.069 55.069 54.854 0.215 RESID 58 (A): CB 17.960 17.960 18.586 -0.626 RESID 58 (A): H 7.311 7.311 8.027 -0.716 RESID 59 (I): N 120.713 120.713 117.511 3.202 RESID 59 (I): HA 3.673 3.673 4.010 -0.337 RESID 59 (I): C 177.900 177.900 177.610 0.290 RESID 59 (I): CA 65.433 65.433 64.022 1.411 RESID 59 (I): CB 38.891 38.891 38.602 0.289 RESID 59 (I): H 7.491 7.491 7.805 -0.314 RESID 60 (Y): N 120.054 120.054 121.431 -1.377 RESID 60 (Y): HA 3.616 3.616 4.136 -0.520 RESID 60 (Y): C 178.300 178.300 177.422 0.878 RESID 60 (Y): CA 62.789 62.789 62.358 0.430 RESID 60 (Y): CB 37.908 37.908 38.419 -0.511 RESID 60 (Y): H 8.579 8.579 9.032 -0.453 RESID 61 (N): N 118.196 118.196 116.708 1.488 RESID 61 (N): HA 4.069 4.069 4.340 -0.271 RESID 61 (N): C 177.400 177.400 175.876 1.524 RESID 61 (N): CA 56.137 56.137 56.273 -0.136 RESID 61 (N): CB 37.892 37.892 38.742 -0.851 RESID 61 (N): H 8.423 8.423 8.533 -0.110 RESID 62 (N): N 119.601 119.601 115.772 3.829 RESID 62 (N): HA 4.386 4.386 4.670 -0.284 RESID 62 (N): CA 55.792 55.792 54.721 1.071 RESID 62 (N): CB 38.785 38.785 39.622 -0.837 RESID 62 (N): H 7.842 7.842 7.816 0.026 RESID 63 (V): N 119.736 119.736 113.925 5.811 RESID 63 (V): HA 3.578 3.578 4.072 -0.494 RESID 63 (V): CA 65.435 65.435 64.026 1.409 RESID 63 (V): CB 31.940 31.940 32.491 -0.551 RESID 63 (V): H 8.236 8.236 7.693 0.543 RESID 64 (T): N 106.873 106.873 109.840 -2.967 RESID 64 (T): HA 3.741 3.741 4.441 -0.700 RESID 64 (T): C 176.700 176.700 174.295 2.405 RESID 64 (T): CA 63.553 63.553 60.779 2.774 RESID 64 (T): CB 69.964 69.964 70.268 -0.304 RESID 64 (T): H 7.489 7.489 7.459 0.030 RESID 65 (K): N 117.048 117.048 122.613 -5.565 RESID 65 (K): HA 3.834 3.834 4.457 -0.623 RESID 65 (K): C 176.900 176.900 176.966 -0.066 RESID 65 (K): CA 57.080 57.080 56.014 1.067 RESID 65 (K): CB 30.114 30.114 32.364 -2.249 RESID 65 (K): H 7.486 7.486 8.363 -0.877 RESID 66 (G): N 105.864 105.864 106.505 -0.641 RESID 66 (G): C 175.300 175.300 174.005 1.295 RESID 66 (G): CA 45.113 45.113 44.751 0.362 RESID 66 (G): H 7.916 7.916 7.990 -0.074 RESID 67 (E): N 120.432 120.432 119.953 0.479 RESID 67 (E): HA 4.199 4.199 4.519 -0.320 RESID 67 (E): C 175.900 175.900 174.844 1.056 RESID 67 (E): CA 56.148 56.148 54.247 1.901 RESID 67 (E): CB 30.096 30.096 32.155 -2.059 RESID 67 (E): H 7.497 7.497 8.134 -0.637 RESID 68 (N): N 119.053 119.053 119.677 -0.624 RESID 68 (N): HA 4.684 4.684 5.426 -0.742 RESID 68 (N): C 174.600 174.600 175.286 -0.686 RESID 68 (N): CA 53.020 53.020 52.600 0.420 RESID 68 (N): CB 37.355 37.355 39.101 -1.746 RESID 68 (N): H 8.575 8.575 8.556 0.019 RESID 69 (G): N 110.097 110.097 114.353 -4.256 RESID 69 (G): C 171.800 171.800 173.230 -1.430 RESID 69 (G): CA 43.903 43.903 44.753 -0.850 RESID 69 (G): H 7.195 7.195 8.815 -1.620 RESID 70 (V): N 121.816 121.816 117.408 4.408 RESID 70 (V): HA 3.542 3.542 4.588 -1.046 RESID 70 (V): C 175.200 175.200 174.493 0.707 RESID 70 (V): CA 62.807 62.807 60.542 2.265 RESID 70 (V): CB 32.625 32.625 32.186 0.439 RESID 70 (V): H 9.166 9.166 8.443 0.723 RESID 71 (S): N 124.469 124.469 121.288 3.181 RESID 71 (S): HA 4.719 4.719 4.519 0.200 RESID 71 (S): C 174.700 174.700 175.751 -1.051 RESID 71 (S): CA 56.645 56.645 56.532 0.112 RESID 71 (S): CB 65.072 65.072 65.094 -0.022 RESID 71 (S): H 8.748 8.748 8.308 0.440 RESID 72 (F): N 123.011 123.011 120.211 2.800 RESID 72 (F): HA 3.637 3.637 4.248 -0.611 RESID 72 (F): C 176.800 176.800 177.754 -0.954 RESID 72 (F): CA 61.722 61.722 61.969 -0.247 RESID 72 (F): CB 38.009 38.009 38.517 -0.508 RESID 72 (F): H 9.167 9.167 8.704 0.463 RESID 73 (D): N 116.787 116.787 117.210 -0.423 RESID 73 (D): HA 3.941 3.941 4.454 -0.513 RESID 73 (D): C 178.900 178.900 178.237 0.663 RESID 73 (D): CA 57.564 57.564 56.565 0.999 RESID 73 (D): CB 40.400 40.400 40.205 0.195 RESID 73 (D): H 8.256 8.256 8.452 -0.196 RESID 74 (N): N 119.445 119.445 119.535 -0.090 RESID 74 (N): HA 4.452 4.452 4.646 -0.194 RESID 74 (N): C 177.600 177.600 177.493 0.107 RESID 74 (N): CA 55.282 55.282 55.684 -0.402 RESID 74 (N): CB 37.071 37.071 38.718 -1.647 RESID 74 (N): H 7.566 7.566 7.739 -0.173 RESID 75 (Y): N 125.730 125.730 121.093 4.637 RESID 75 (Y): HA 3.835 3.835 4.168 -0.333 RESID 75 (Y): C 176.200 176.200 176.943 -0.743 RESID 75 (Y): CA 62.040 62.040 62.267 -0.227 RESID 75 (Y): CB 38.956 38.956 38.768 0.188 RESID 75 (Y): H 8.566 8.566 8.616 -0.050 RESID 76 (V): N 119.563 119.563 118.794 0.769 RESID 76 (V): HA 2.514 2.514 3.568 -1.054 RESID 76 (V): C 177.100 177.100 178.438 -1.338 RESID 76 (V): CA 66.698 66.698 65.830 0.868 RESID 76 (V): CB 31.477 31.477 30.784 0.693 RESID 76 (V): H 8.183 8.183 7.667 0.516 RESID 77 (Q): N 116.604 116.604 116.872 -0.268 RESID 77 (Q): HA 3.666 3.666 4.070 -0.404 RESID 77 (Q): C 177.700 177.700 177.582 0.118 RESID 77 (Q): CA 58.942 58.942 58.265 0.677 RESID 77 (Q): CB 28.026 28.026 28.613 -0.587 RESID 77 (Q): H 7.252 7.252 8.554 -1.302 RESID 78 (Y): N 119.637 119.637 120.295 -0.658 RESID 78 (Y): HA 4.089 4.089 4.356 -0.267 RESID 78 (Y): C 177.300 177.300 176.766 0.534 RESID 78 (Y): CA 61.104 61.104 60.583 0.521 RESID 78 (Y): CB 38.676 38.676 39.261 -0.585 RESID 78 (Y): H 7.546 7.546 7.595 -0.049 RESID 79 (M): N 117.108 117.108 118.849 -1.741 RESID 79 (M): HA 3.733 3.733 3.813 -0.080 RESID 79 (M): C 169.500 169.500 178.211 -8.711 RESID 79 (M): CA 55.881 55.881 57.868 -1.987 RESID 79 (M): CB 31.061 31.061 32.638 -1.577 RESID 79 (M): H 8.167 8.167 8.665 -0.498 RESID 80 (K): N 120.568 120.568 119.124 1.444 RESID 80 (K): HA 3.958 3.958 3.958 -0.000 RESID 80 (K): C 178.100 178.100 179.118 -1.018 RESID 80 (K): CA 58.844 58.844 59.081 -0.237 RESID 80 (K): CB 32.027 32.027 31.980 0.047 RESID 80 (K): H 8.287 8.287 7.875 0.412 RESID 81 (E): N 119.434 119.434 117.262 2.172 RESID 81 (E): HA 3.987 3.987 4.066 -0.079 RESID 81 (E): C 178.400 178.400 178.335 0.065 RESID 81 (E): CA 58.205 58.205 58.215 -0.010 RESID 81 (E): CB 29.297 29.297 28.903 0.394 RESID 81 (E): H 7.466 7.466 7.649 -0.183 RESID 82 (K): N 119.075 119.075 117.480 1.595 RESID 82 (K): HA 3.944 3.944 4.297 -0.353 RESID 82 (K): CA 56.567 56.567 56.922 -0.355 RESID 82 (K): CB 31.055 31.055 32.354 -1.299 RESID 82 (K): H 7.665 7.665 7.684 -0.019 RESID 83 (N): N 118.984 118.984 116.837 2.147 RESID 83 (N): HA 4.533 4.533 4.614 -0.081 RESID 83 (N): C 177.400 177.400 176.714 0.686 RESID 83 (N): CA 54.286 54.286 54.539 -0.253 RESID 83 (N): CB 39.094 39.094 38.977 0.117 RESID 83 (N): H 7.873 7.873 7.844 0.029 RESID 84 (D): N 121.016 121.016 120.335 0.681 RESID 84 (D): HA 4.482 4.482 4.438 0.044 RESID 84 (D): CA 54.956 54.956 56.056 -1.101 RESID 84 (D): CB 40.994 40.994 40.841 0.153 RESID 84 (D): H 7.934 7.934 8.028 -0.094 RESID 85 (E): N 120.466 120.466 115.626 4.840 RESID 85 (E): HA 4.107 4.107 4.295 -0.188 RESID 85 (E): CA 56.722 56.722 56.170 0.552 RESID 85 (E): CB 30.231 30.231 29.171 1.060 RESID 85 (E): H 7.866 7.866 7.997 -0.131 RESID 86 (N): N 120.117 120.117 120.864 -0.747 RESID 86 (N): HA 4.752 4.752 4.891 -0.139 RESID 86 (N): CA 51.239 51.239 52.749 -1.510 RESID 86 (N): CB 38.680 38.680 38.577 0.103 RESID 86 (N): H 8.025 8.025 7.484 0.541 RESID 87 (P): HA 4.358 4.358 4.473 -0.115 RESID 87 (P): CA 62.726 62.726 62.717 0.009 RESID 87 (P): CB 31.865 31.865 32.299 -0.434 RESID 88 (S): N 117.728 117.728 115.549 2.179 RESID 88 (S): CA 56.104 56.104 56.637 -0.533 RESID 88 (S): CB 63.529 63.529 62.139 1.390 RESID 88 (S): H 8.127 8.127 8.812 -0.685 RESID 89 (P): HA 4.118 4.118 4.299 -0.181 RESID 89 (P): C 178.100 178.100 176.886 1.214 RESID 89 (P): CA 65.267 65.267 63.627 1.641 RESID 89 (P): CB 31.768 31.768 30.098 1.670 RESID 90 (E): N 118.598 118.598 120.030 -1.432 RESID 90 (E): HA 4.013 4.013 3.929 0.084 RESID 90 (E): C 178.500 178.500 178.334 0.166 RESID 90 (E): CA 59.204 59.204 59.745 -0.541 RESID 90 (E): CB 29.188 29.188 28.804 0.384 RESID 90 (E): H 8.457 8.457 8.637 -0.180 RESID 91 (Q): N 120.629 120.629 118.738 1.891 RESID 91 (Q): HA 4.060 4.060 4.332 -0.272 RESID 91 (Q): C 178.200 178.200 177.791 0.409 RESID 91 (Q): CA 57.928 57.928 57.998 -0.070 RESID 91 (Q): CB 28.938 28.938 28.086 0.852 RESID 91 (Q): H 7.823 7.823 8.011 -0.188 RESID 92 (L): N 120.262 120.262 119.999 0.263 RESID 92 (L): HA 3.701 3.701 3.606 0.095 RESID 92 (L): C 177.700 177.700 178.159 -0.459 RESID 92 (L): CA 57.184 57.184 57.181 0.003 RESID 92 (L): CB 41.137 41.137 40.685 0.452 RESID 92 (L): H 7.962 7.962 7.904 0.058 RESID 93 (N): N 117.378 117.378 116.625 0.753 RESID 93 (N): HA 4.401 4.401 4.215 0.186 RESID 93 (N): C 177.600 177.600 177.348 0.252 RESID 93 (N): CA 56.630 56.630 56.242 0.388 RESID 93 (N): CB 38.732 38.732 38.162 0.570 RESID 93 (N): H 8.258 8.258 8.101 0.157 RESID 94 (E): N 120.196 120.196 121.262 -1.066 RESID 94 (E): HA 4.032 4.032 4.012 0.020 RESID 94 (E): C 178.800 178.800 178.725 0.075 RESID 94 (E): CA 59.097 59.097 59.046 0.051 RESID 94 (E): CB 29.446 29.446 29.603 -0.157 RESID 94 (E): H 7.732 7.732 7.558 0.174 RESID 95 (I): N 120.690 120.690 120.532 0.158 RESID 95 (I): HA 3.746 3.746 3.708 0.038 RESID 95 (I): C 178.500 178.500 177.158 1.342 RESID 95 (I): CA 64.361 64.361 63.079 1.282 RESID 95 (I): CB 38.351 38.351 37.762 0.589 RESID 95 (I): H 7.655 7.655 7.596 0.059 RESID 96 (F): N 119.593 119.593 117.525 2.068 RESID 96 (F): HA 4.208 4.208 4.021 0.187 RESID 96 (F): C 177.500 177.500 177.730 -0.230 RESID 96 (F): CA 58.841 58.841 59.250 -0.409 RESID 96 (F): CB 37.592 37.592 37.425 0.167 RESID 96 (F): H 8.372 8.372 8.003 0.369 RESID 97 (S): N 113.979 113.979 112.808 1.171 RESID 97 (S): HA 4.131 4.131 4.297 -0.166 RESID 97 (S): C 175.900 175.900 175.167 0.733 RESID 97 (S): CA 61.348 61.348 60.609 0.739 RESID 97 (S): CB 63.133 63.133 62.890 0.243 RESID 97 (S): H 8.066 8.066 7.873 0.193 RESID 98 (T): N 114.590 114.590 115.864 -1.274 RESID 98 (T): HA 4.218 4.218 4.242 -0.024 RESID 98 (T): C 176.000 176.000 175.671 0.329 RESID 98 (T): CA 64.178 64.178 64.600 -0.422 RESID 98 (T): CB 69.359 69.359 69.646 -0.287 RESID 98 (T): H 7.558 7.558 7.521 0.037 RESID 99 (I): N 119.971 119.971 117.776 2.195 RESID 99 (I): HA 4.022 4.022 4.268 -0.246 RESID 99 (I): C 176.200 176.200 176.993 -0.793 RESID 99 (I): CA 62.832 62.832 63.045 -0.213 RESID 99 (I): CB 38.723 38.723 37.803 0.920 RESID 99 (I): H 7.710 7.710 8.081 -0.371 RESID 100 (A): N 124.270 124.270 123.665 0.605 RESID 100 (A): HA 4.118 4.118 4.174 -0.056 RESID 100 (A): CA 52.661 52.661 51.757 0.904 RESID 100 (A): CB 18.923 18.923 17.975 0.948 RESID 100 (A): H 8.022 8.022 8.059 -0.037 RESID 101 (A): N 121.274 121.274 121.472 -0.198 RESID 101 (A): HA 4.109 4.109 4.101 0.008 RESID 101 (A): CA 53.408 53.408 53.292 0.116 RESID 101 (A): CB 18.232 18.232 17.419 0.813 RESID 101 (A): H 7.453 7.453 7.995 -0.542 RESID 102 (G): N 108.895 108.895 111.010 -2.115 RESID 102 (G): C 174.400 174.400 174.550 -0.150 RESID 102 (G): CA 45.494 45.494 45.200 0.294 RESID 102 (G): H 8.505 8.505 8.528 -0.023 RESID 103 (K): N 120.273 120.273 120.041 0.232 RESID 103 (K): HA 4.492 4.492 4.827 -0.335 RESID 103 (K): C 176.400 176.400 175.639 0.761 RESID 103 (K): CA 55.928 55.928 54.687 1.241 RESID 103 (K): CB 33.927 33.927 34.624 -0.697 RESID 103 (K): H 7.840 7.840 7.744 0.096 RESID 104 (D): N 120.706 120.706 118.075 2.631 RESID 104 (D): HA 4.499 4.499 4.562 -0.063 RESID 104 (D): C 175.300 175.300 175.400 -0.100 RESID 104 (D): CA 54.989 54.989 55.310 -0.322 RESID 104 (D): CB 41.292 41.292 41.688 -0.396 RESID 104 (D): H 8.533 8.533 8.723 -0.190 RESID 105 (S): N 111.957 111.957 114.701 -2.744 RESID 105 (S): HA 4.798 4.798 5.314 -0.516 RESID 105 (S): C 174.400 174.400 173.657 0.743 RESID 105 (S): CA 57.085 57.085 56.558 0.527 RESID 105 (S): CB 64.825 64.825 66.552 -1.727 RESID 105 (S): H 7.593 7.593 7.699 -0.106 RESID 106 (I): N 117.998 117.998 121.307 -3.309 RESID 106 (I): HA 4.881 4.881 4.633 0.248 RESID 106 (I): CA 58.828 58.828 60.241 -1.413 RESID 106 (I): CB 41.368 41.368 41.373 -0.005 RESID 106 (I): H 8.603 8.603 9.056 -0.453 RESID 107 (T): HA 4.861 4.861 5.015 -0.154 RESID 107 (T): CA 59.889 59.889 59.648 0.241 RESID 107 (T): CB 72.297 72.297 71.202 1.095 RESID 108 (E): N 122.308 122.308 121.118 1.190 RESID 108 (E): HA 3.977 3.977 4.177 -0.200 RESID 108 (E): CA 60.890 60.890 59.858 1.032 RESID 108 (E): CB 29.526 29.526 28.221 1.305 RESID 108 (E): H 9.466 9.466 9.161 0.305 RESID 109 (T): N 115.054 115.054 116.789 -1.735 RESID 109 (T): HA 3.996 3.996 4.351 -0.355 RESID 109 (T): CA 66.447 66.447 67.197 -0.750 RESID 109 (T): CB 68.440 68.440 68.302 0.138 RESID 109 (T): H 8.056 8.056 8.425 -0.369 RESID 110 (D): N 122.782 122.782 122.173 0.609 RESID 110 (D): HA 4.239 4.239 4.664 -0.425 RESID 110 (D): CA 57.660 57.660 56.593 1.067 RESID 110 (D): CB 41.009 41.009 41.047 -0.038 RESID 110 (D): H 7.724 7.724 7.816 -0.092 RESID 111 (M): N 118.815 118.815 119.111 -0.296 RESID 111 (M): HA 3.697 3.697 4.122 -0.425 RESID 111 (M): CA 60.349 60.349 59.730 0.619 RESID 111 (M): CB 34.330 34.330 33.084 1.246 RESID 111 (M): H 7.838 7.838 8.088 -0.250 RESID 112 (Q): N 119.936 119.936 117.958 1.978 RESID 112 (Q): HA 4.003 4.003 4.397 -0.394 RESID 112 (Q): CA 58.941 58.941 58.032 0.909 RESID 112 (Q): CB 28.308 28.308 27.740 0.568 RESID 112 (Q): H 8.306 8.306 8.432 -0.126 RESID 113 (K): N 122.060 122.060 120.277 1.783 RESID 113 (K): HA 3.978 3.978 4.044 -0.066 RESID 113 (K): CA 58.991 58.991 58.305 0.686 RESID 113 (K): CB 32.169 32.169 32.432 -0.263 RESID 113 (K): H 8.372 8.372 7.664 0.708 RESID 114 (A): N 119.673 119.673 120.012 -0.339 RESID 114 (A): HA 4.253 4.253 4.368 -0.115 RESID 114 (A): C 177.400 177.400 177.509 -0.109 RESID 114 (A): CA 52.116 52.116 52.243 -0.127 RESID 114 (A): CB 19.202 19.202 18.438 0.764 RESID 114 (A): H 7.403 7.403 7.542 -0.139 RESID 115 (G): N 131.200 131.200 105.620 25.580 RESID 115 (G): C 175.300 175.300 174.402 0.898 RESID 115 (G): CA 45.484 45.484 45.093 0.391 RESID 115 (G): H 7.735 7.735 7.432 0.303 RESID 116 (M): N 118.811 118.811 120.371 -1.560 RESID 116 (M): HA 4.225 4.225 4.551 -0.326 RESID 116 (M): C 175.600 175.600 176.041 -0.441 RESID 116 (M): CA 56.950 56.950 55.273 1.677 RESID 116 (M): CB 33.851 33.851 33.120 0.731 RESID 116 (M): H 7.489 7.489 7.547 -0.058 RESID 117 (S): N 118.393 118.393 119.888 -1.495 RESID 117 (S): HA 4.374 4.374 4.475 -0.101 RESID 117 (S): C 174.800 174.800 175.582 -0.782 RESID 117 (S): CA 56.930 56.930 57.274 -0.344 RESID 117 (S): CB 65.623 65.623 64.974 0.649 RESID 117 (S): H 8.537 8.537 8.642 -0.105 RESID 118 (A): N 124.185 124.185 124.400 -0.215 RESID 118 (A): HA 3.946 3.946 4.044 -0.098 RESID 118 (A): C 170.200 170.200 179.170 -8.970 RESID 118 (A): CA 55.627 55.627 55.649 -0.022 RESID 118 (A): CB 17.964 17.964 18.787 -0.823 RESID 118 (A): H 8.824 8.824 8.810 0.014 RESID 119 (E): N 117.484 117.484 117.117 0.367 RESID 119 (E): HA 3.954 3.954 4.096 -0.142 RESID 119 (E): C 169.700 169.700 179.318 -9.618 RESID 119 (E): CA 60.016 60.016 59.369 0.647 RESID 119 (E): CB 28.990 28.990 28.651 0.339 RESID 119 (E): H 8.747 8.747 8.736 0.011 RESID 120 (Q): N 121.575 121.575 118.322 3.253 RESID 120 (Q): HA 3.932 3.932 4.184 -0.252 RESID 120 (Q): C 177.900 177.900 178.314 -0.414 RESID 120 (Q): CA 59.022 59.022 57.765 1.257 RESID 120 (Q): CB 28.870 28.870 28.539 0.331 RESID 120 (Q): H 7.716 7.716 7.825 -0.109 RESID 121 (I): N 120.829 120.829 121.237 -0.408 RESID 121 (I): HA 3.511 3.511 3.781 -0.270 RESID 121 (I): CA 65.948 65.948 64.688 1.260 RESID 121 (I): CB 38.026 38.026 37.846 0.180 RESID 121 (I): H 8.282 8.282 7.869 0.413 RESID 122 (E): N 119.183 119.183 119.391 -0.208 RESID 122 (E): HA 3.760 3.760 3.984 -0.224 RESID 122 (E): C 178.900 178.900 178.552 0.348 RESID 122 (E): CA 59.188 59.188 59.020 0.168 RESID 122 (E): CB 28.963 28.963 29.165 -0.202 RESID 122 (E): H 8.192 8.192 8.633 -0.441 RESID 123 (Y): N 120.766 120.766 121.155 -0.389 RESID 123 (Y): HA 4.010 4.010 4.281 -0.271 RESID 123 (Y): C 177.700 177.700 177.181 0.519 RESID 123 (Y): CA 61.797 61.797 60.994 0.803 RESID 123 (Y): CB 37.919 37.919 39.278 -1.359 RESID 123 (Y): H 7.637 7.637 7.635 0.002 RESID 124 (V): N 122.269 122.269 119.114 3.155 RESID 124 (V): HA 3.139 3.139 3.485 -0.346 RESID 124 (V): C 170.900 170.900 178.034 -7.134 RESID 124 (V): CA 67.172 67.172 66.485 0.687 RESID 124 (V): CB 31.308 31.308 30.852 0.456 RESID 124 (V): H 7.976 7.976 8.697 -0.721 RESID 125 (K): N 117.140 117.140 117.098 0.042 RESID 125 (K): HA 3.189 3.189 3.852 -0.663 RESID 125 (K): CA 58.878 58.878 58.534 0.344 RESID 125 (K): CB 32.179 32.179 32.199 -0.020 RESID 125 (K): H 7.967 7.967 8.041 -0.074 RESID 126 (A): N 118.076 118.076 119.262 -1.186 RESID 126 (A): HA 4.174 4.174 4.418 -0.244 RESID 126 (A): C 178.500 178.500 178.141 0.359 RESID 126 (A): CA 52.910 52.910 53.425 -0.515 RESID 126 (A): CB 19.425 19.425 19.598 -0.173 RESID 126 (A): H 7.386 7.386 7.649 -0.263 RESID 127 (N): N 114.608 114.608 116.331 -1.723 RESID 127 (N): HA 4.647 4.647 4.673 -0.026 RESID 127 (N): C 173.900 173.900 175.321 -1.421 RESID 127 (N): CA 54.749 54.749 53.693 1.056 RESID 127 (N): CB 41.696 41.696 39.889 1.807 RESID 127 (N): H 7.276 7.276 7.888 -0.612 RESID 128 (L): N 122.909 122.909 122.199 0.710 RESID 128 (L): HA 4.529 4.529 4.797 -0.268 RESID 128 (L): CA 53.867 53.867 52.301 1.566 RESID 128 (L): CB 41.539 41.539 42.196 -0.657 RESID 128 (L): H 7.985 7.985 8.119 -0.134 RESID 129 (P): HA 4.448 4.448 4.714 -0.266 RESID 129 (P): C 177.500 177.500 176.017 1.483 RESID 129 (P): CA 62.193 62.193 62.050 0.143 RESID 129 (P): CB 32.142 32.142 32.859 -0.717 RESID 130 (Q): N 122.257 122.257 120.016 2.241 RESID 130 (Q): HA 4.110 4.110 5.106 -0.996 RESID 130 (Q): CA 56.201 56.201 54.623 1.578 RESID 130 (Q): CB 30.013 30.013 29.707 0.306 RESID 130 (Q): H 8.493 8.493 8.525 -0.032 RESID 131 (K): N 125.905 125.905 125.009 0.896 RESID 131 (K): HA 4.181 4.181 4.349 -0.168 RESID 131 (K): C 176.400 176.400 177.231 -0.831 RESID 131 (K): CA 56.137 56.137 55.849 0.288 RESID 131 (K): CB 35.078 35.078 31.188 3.890 RESID 131 (K): H 8.180 8.180 8.227 -0.047 RESID 132 (G): N 123.073 123.073 115.427 7.646 RESID 132 (G): H 8.071 8.071 8.449 -0.378 RESID 133 (D): CA 54.013 54.013 53.432 0.581 RESID 133 (D): CB 40.622 40.622 42.534 -1.912 RESID 134 (G): N 108.689 108.689 108.215 0.474 RESID 134 (G): CA 45.194 45.194 44.822 0.372 RESID 134 (G): H 7.729 7.729 8.113 -0.384 RESID 135 (Y): HA 4.723 4.723 4.660 0.063 RESID 135 (Y): C 175.300 175.300 175.654 -0.354 RESID 135 (Y): CA 58.138 58.138 58.440 -0.302 RESID 135 (Y): CB 40.943 40.943 38.927 2.016 RESID 136 (D): N 122.768 122.768 124.659 -1.891 RESID 136 (D): HA 4.547 4.547 4.776 -0.229 RESID 136 (D): C 175.100 175.100 177.178 -2.078 RESID 136 (D): CA 52.882 52.882 52.978 -0.096 RESID 136 (D): CB 41.308 41.308 41.198 0.110 RESID 136 (D): H 8.737 8.737 9.006 -0.269 RESID 137 (Y): N 124.052 124.052 124.145 -0.093 RESID 137 (Y): HA 4.218 4.218 4.307 -0.089 RESID 137 (Y): C 176.000 176.000 175.858 0.142 RESID 137 (Y): CA 58.786 58.786 59.270 -0.484 RESID 137 (Y): CB 38.481 38.481 37.441 1.040 RESID 137 (Y): H 7.526 7.526 8.019 -0.493 RESID 138 (A): N 124.484 124.484 122.027 2.457 RESID 138 (A): HA 3.867 3.867 3.856 0.011 RESID 138 (A): CA 54.520 54.520 53.305 1.215 RESID 138 (A): CB 18.142 18.142 17.149 0.993 RESID 138 (A): H 7.839 7.839 7.947 -0.108 RESID 139 (A): N 119.418 119.418 122.201 -2.783 RESID 139 (A): HA 4.070 4.070 4.071 -0.001 RESID 139 (A): CA 53.304 53.304 55.299 -1.995 RESID 139 (A): CB 18.856 18.856 18.423 0.433 RESID 139 (A): H 7.632 7.632 7.928 -0.296 RESID 140 (W): N 119.411 119.411 120.186 -0.775 RESID 140 (W): HA 4.443 4.443 4.424 0.019 RESID 140 (W): C 169.900 169.900 178.399 -8.499 RESID 140 (W): CA 58.403 58.403 61.242 -2.838 RESID 140 (W): CB 30.053 30.053 29.725 0.328 RESID 140 (W): H 7.618 7.618 7.872 -0.254 RESID 141 (V): N 119.003 119.003 119.788 -0.785 RESID 141 (V): HA 3.788 3.788 3.496 0.292 RESID 141 (V): C 177.600 177.600 176.736 0.864 RESID 141 (V): CA 62.843 62.843 63.823 -0.980 RESID 141 (V): CB 32.438 32.438 31.319 1.119 RESID 141 (V): H 7.715 7.715 7.780 -0.065 RESID 142 (K): N 123.396 123.396 118.501 4.895 RESID 142 (K): HA 4.183 4.183 4.181 0.002 RESID 142 (K): CA 56.610 56.610 57.204 -0.594 RESID 142 (K): CB 32.952 32.952 32.821 0.131 RESID 142 (K): H 7.655 7.655 7.651 0.004 RESID 143 (T): N 114.838 114.838 117.545 -2.707 RESID 143 (T): HA 4.262 4.262 4.345 -0.083 RESID 143 (T): CA 61.601 61.601 62.827 -1.226 RESID 143 (T): CB 69.843 69.843 69.131 0.712 RESID 143 (T): H 7.904 7.904 7.460 0.445 N HA C CA CB H RESID 3 (S): 5.824 ----- 1.677 -3.183 -0.129 -0.265 RESID 4 (S): -4.319 -0.990 0.250 -0.188 0.369 -0.392 RESID 5 (G): -2.112 ----- 3.355 -0.580 ----- -0.199 RESID 6 (V): -0.847 -0.072 ----- 0.695 -0.519 -0.027 RESID 7 (T): -2.744 -0.263 ----- 1.195 0.113 0.264 RESID 8 (A): 0.156 -0.213 ----- 0.311 -0.957 0.060 RESID 9 (E): 0.384 -0.072 -9.879 0.422 -0.103 0.058 RESID 10 (Q): 2.242 -0.508 -0.844 -0.721 0.270 -0.740 RESID 11 (M): 2.905 -0.400 1.319 -0.801 -1.789 0.395 RESID 12 (Q): 3.393 -0.238 0.767 1.410 -1.301 0.072 RESID 13 (E): -0.106 -0.108 -8.400 0.621 -1.051 -0.385 RESID 14 (F): 0.423 0.528 1.287 -1.680 -0.978 -0.171 RESID 15 (K): 1.645 2.124 0.052 0.283 0.443 1.357 RESID 16 (Q): -0.097 0.353 -9.124 0.943 0.544 0.421 RESID 17 (S): -0.441 0.135 -1.789 -0.219 -0.499 0.210 RESID 18 (F): 5.513 -1.120 0.347 4.000 2.327 1.024 RESID 19 (D): -6.686 0.270 0.377 -0.197 0.500 0.400 RESID 20 (A): 0.594 -0.074 -9.517 0.041 -0.597 -0.183 RESID 21 (F): -0.972 -0.271 -1.413 -0.493 -1.210 -0.517 RESID 22 (D): 1.821 -0.498 -0.162 -2.097 -5.577 -1.124 RESID 23 (G): -0.564 ----- -0.720 0.499 ----- -1.270 RESID 24 (N): -5.039 0.006 0.811 -1.743 -3.420 -1.013 RESID 25 (H): -0.480 -0.255 -0.092 -0.513 -0.449 -1.428 RESID 26 (D): -0.621 0.022 ----- -1.973 0.489 -0.179 RESID 27 (G): 8.968 ----- 0.810 1.160 ----- 1.825 RESID 28 (I): 3.601 0.494 3.055 1.232 2.020 0.930 RESID 29 (L): 5.440 0.317 1.241 -0.381 -4.335 0.296 RESID 30 (D): 1.026 -0.129 -1.920 -0.853 -3.033 0.581 RESID 31 (K): -7.786 -0.630 -9.045 1.236 0.621 -0.553 RESID 32 (L): 0.471 0.102 -0.425 -0.634 -0.636 -1.034 RESID 33 (E): 6.075 -0.218 ----- 1.337 2.104 0.615 RESID 34 (F): -4.779 0.102 0.028 0.457 -2.032 0.580 RESID 35 (R): 1.664 -0.648 0.850 -1.115 -0.413 -1.533 RESID 36 (S): -0.213 -0.196 ----- 0.419 -0.409 -0.190 RESID 37 (C): 2.070 -0.031 ----- -1.872 -0.936 -0.301 RESID 38 (L): -0.765 0.054 -8.201 1.123 0.493 -0.104 RESID 39 (S): -1.284 -0.296 1.007 0.167 -0.766 0.206 RESID 40 (S): 1.661 -0.151 -0.342 0.473 -0.095 -0.207 RESID 41 (M): -1.543 -0.114 0.170 0.740 0.758 -0.568 RESID 42 (G): -0.287 ----- 1.018 0.539 ----- -0.241 RESID 43 (L): -1.539 -0.495 -1.242 -0.378 -0.306 -0.559 RESID 44 (I): -3.459 -0.067 -0.225 -1.158 1.314 -0.829 RESID 45 (D): -1.531 -0.395 -0.954 2.014 -1.582 0.022 RESID 46 (I): 4.753 0.038 -0.857 -0.778 2.644 -0.405 RESID 47 (D): 6.697 0.164 0.609 -1.100 1.439 -0.368 RESID 48 (F): 1.693 0.071 0.959 0.519 -0.633 0.749 RESID 49 (T): -5.792 0.116 1.010 -1.776 1.498 0.261 RESID 50 (G): -5.920 ----- ----- 0.138 ----- -1.629 RESID 51 (G): -0.378 ----- ----- 0.488 ----- 0.110 RESID 52 (E): 3.845 -0.245 -0.720 -1.351 0.344 0.284 RESID 53 (D): 5.059 0.012 -0.385 -0.560 1.202 0.102 RESID 54 (A): 2.498 -0.048 -8.712 0.046 -0.077 0.364 RESID 55 (Q): 1.192 0.044 0.419 0.110 -0.087 -0.265 RESID 56 (Y): -0.049 0.037 -0.637 1.517 -0.577 0.503 RESID 57 (D): 0.116 -0.509 -0.423 0.115 -0.368 -0.087 RESID 58 (A): -1.573 -0.136 -8.936 0.215 -0.626 -0.716 RESID 59 (I): 3.202 -0.337 0.290 1.411 0.289 -0.314 RESID 60 (Y): -1.377 -0.520 0.878 0.430 -0.511 -0.453 RESID 61 (N): 1.488 -0.271 1.524 -0.136 -0.851 -0.110 RESID 62 (N): 3.829 -0.284 ----- 1.071 -0.837 0.026 RESID 63 (V): 5.811 -0.494 ----- 1.409 -0.551 0.543 RESID 64 (T): -2.967 -0.700 2.405 2.774 -0.304 0.030 RESID 65 (K): -5.565 -0.623 -0.066 1.067 -2.249 -0.877 RESID 66 (G): -0.641 ----- 1.295 0.362 ----- -0.074 RESID 67 (E): 0.479 -0.320 1.056 1.901 -2.059 -0.637 RESID 68 (N): -0.624 -0.742 -0.686 0.420 -1.746 0.019 RESID 69 (G): -4.256 ----- -1.430 -0.850 ----- -1.620 RESID 70 (V): 4.408 -1.046 0.707 2.265 0.439 0.723 RESID 71 (S): 3.181 0.200 -1.051 0.112 -0.022 0.440 RESID 72 (F): 2.800 -0.611 -0.954 -0.247 -0.508 0.463 RESID 73 (D): -0.423 -0.513 0.663 0.999 0.195 -0.196 RESID 74 (N): -0.090 -0.194 0.107 -0.402 -1.647 -0.173 RESID 75 (Y): 4.637 -0.333 -0.743 -0.227 0.188 -0.050 RESID 76 (V): 0.769 -1.054 -1.338 0.868 0.693 0.516 RESID 77 (Q): -0.268 -0.404 0.118 0.677 -0.587 -1.302 RESID 78 (Y): -0.658 -0.267 0.534 0.521 -0.585 -0.049 RESID 79 (M): -1.741 -0.080 -8.711 -1.987 -1.577 -0.498 RESID 80 (K): 1.444 -0.000 -1.018 -0.237 0.047 0.412 RESID 81 (E): 2.172 -0.079 0.065 -0.010 0.394 -0.183 RESID 82 (K): 1.595 -0.353 ----- -0.355 -1.299 -0.019 RESID 83 (N): 2.147 -0.081 0.686 -0.253 0.117 0.029 RESID 84 (D): 0.681 0.044 ----- -1.101 0.153 -0.094 RESID 85 (E): 4.840 -0.188 ----- 0.552 1.060 -0.131 RESID 86 (N): -0.747 -0.139 ----- -1.510 0.103 0.541 RESID 87 (P): ----- -0.115 ----- 0.009 -0.434 ----- RESID 88 (S): 2.179 ----- ----- -0.533 1.390 -0.685 RESID 89 (P): ----- -0.181 1.214 1.641 1.670 ----- RESID 90 (E): -1.432 0.084 0.166 -0.541 0.384 -0.180 RESID 91 (Q): 1.891 -0.272 0.409 -0.070 0.852 -0.188 RESID 92 (L): 0.263 0.095 -0.459 0.003 0.452 0.058 RESID 93 (N): 0.753 0.186 0.252 0.388 0.570 0.157 RESID 94 (E): -1.066 0.020 0.075 0.051 -0.157 0.174 RESID 95 (I): 0.158 0.038 1.342 1.282 0.589 0.059 RESID 96 (F): 2.068 0.187 -0.230 -0.409 0.167 0.369 RESID 97 (S): 1.171 -0.166 0.733 0.739 0.243 0.193 RESID 98 (T): -1.274 -0.024 0.329 -0.422 -0.287 0.037 RESID 99 (I): 2.195 -0.246 -0.793 -0.213 0.920 -0.371 RESID 100 (A): 0.605 -0.056 ----- 0.904 0.948 -0.037 RESID 101 (A): -0.198 0.008 ----- 0.116 0.813 -0.542 RESID 102 (G): -2.115 ----- -0.150 0.294 ----- -0.023 RESID 103 (K): 0.232 -0.335 0.761 1.241 -0.697 0.096 RESID 104 (D): 2.631 -0.063 -0.100 -0.322 -0.396 -0.190 RESID 105 (S): -2.744 -0.516 0.743 0.527 -1.727 -0.106 RESID 106 (I): -3.309 0.248 ----- -1.413 -0.005 -0.453 RESID 107 (T): ----- -0.154 ----- 0.241 1.095 ----- RESID 108 (E): 1.190 -0.200 ----- 1.032 1.305 0.305 RESID 109 (T): -1.735 -0.355 ----- -0.750 0.138 -0.369 RESID 110 (D): 0.609 -0.425 ----- 1.067 -0.038 -0.092 RESID 111 (M): -0.296 -0.425 ----- 0.619 1.246 -0.250 RESID 112 (Q): 1.978 -0.394 ----- 0.909 0.568 -0.126 RESID 113 (K): 1.783 -0.066 ----- 0.686 -0.263 0.708 RESID 114 (A): -0.339 -0.115 -0.109 -0.127 0.764 -0.139 RESID 115 (G): 25.580 ----- 0.898 0.391 ----- 0.303 RESID 116 (M): -1.560 -0.326 -0.441 1.677 0.731 -0.058 RESID 117 (S): -1.495 -0.101 -0.782 -0.344 0.649 -0.105 RESID 118 (A): -0.215 -0.098 -8.970 -0.022 -0.823 0.014 RESID 119 (E): 0.367 -0.142 -9.618 0.647 0.339 0.011 RESID 120 (Q): 3.253 -0.252 -0.414 1.257 0.331 -0.109 RESID 121 (I): -0.408 -0.270 ----- 1.260 0.180 0.413 RESID 122 (E): -0.208 -0.224 0.348 0.168 -0.202 -0.441 RESID 123 (Y): -0.389 -0.271 0.519 0.803 -1.359 0.002 RESID 124 (V): 3.155 -0.346 -7.134 0.687 0.456 -0.721 RESID 125 (K): 0.042 -0.663 ----- 0.344 -0.020 -0.074 RESID 126 (A): -1.186 -0.244 0.359 -0.515 -0.173 -0.263 RESID 127 (N): -1.723 -0.026 -1.421 1.056 1.807 -0.612 RESID 128 (L): 0.710 -0.268 ----- 1.566 -0.657 -0.134 RESID 129 (P): ----- -0.266 1.483 0.143 -0.717 ----- RESID 130 (Q): 2.241 -0.996 ----- 1.578 0.306 -0.032 RESID 131 (K): 0.896 -0.168 -0.831 0.288 3.890 -0.047 RESID 132 (G): 7.646 ----- ----- ----- ----- -0.378 RESID 133 (D): ----- ----- ----- 0.581 -1.912 ----- RESID 134 (G): 0.474 ----- ----- 0.372 ----- -0.384 RESID 135 (Y): ----- 0.063 -0.354 -0.302 2.016 ----- RESID 136 (D): -1.891 -0.229 -2.078 -0.096 0.110 -0.269 RESID 137 (Y): -0.093 -0.089 0.142 -0.484 1.040 -0.493 RESID 138 (A): 2.457 0.011 ----- 1.215 0.993 -0.108 RESID 139 (A): -2.783 -0.001 ----- -1.995 0.433 -0.296 RESID 140 (W): -0.775 0.019 -8.499 -2.838 0.328 -0.254 RESID 141 (V): -0.785 0.292 0.864 -0.980 1.119 -0.065 RESID 142 (K): 4.895 0.002 ----- -0.594 0.131 0.004 RESID 143 (T): -2.707 -0.083 ----- -1.226 0.712 0.445 DATA CS_STAT_INFO N RMS: 3.605 ppm Count: 135 Average Difference: -0.627 +/- 3.563 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 145 Average Difference: 0.131 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 3.295 ppm Count: 104 Average Difference: 0.928 +/- 3.177 ppm DATA CS_STAT_INFO CA RMS: 1.087 ppm Count: 141 Average Difference: -0.118 +/- 1.085 ppm DATA CS_STAT_INFO CB RMS: 1.247 ppm Count: 129 Average Difference: 0.061 +/- 1.250 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 135 Average Difference: 0.104 +/- 0.529 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 174.797 4.103 RESID 2 (S): CA 57.200 57.200 59.003 -1.803 RESID 3 (S): N 121.400 121.400 117.342 4.058 RESID 3 (S): C 174.700 174.700 173.734 0.966 RESID 3 (S): CA 54.500 54.500 57.533 -3.033 RESID 3 (S): CB 63.800 63.800 64.409 -0.609 RESID 3 (S): H 7.600 7.600 7.685 -0.085 RESID 4 (S): N 118.232 118.232 118.491 -0.259 RESID 4 (S): HA 4.352 4.352 4.470 -0.118 RESID 4 (S): C 175.000 175.000 175.869 -0.869 RESID 4 (S): CA 58.739 58.739 59.188 -0.449 RESID 4 (S): CB 63.735 63.735 63.905 -0.170 RESID 4 (S): H 8.245 8.245 8.457 -0.212 RESID 5 (G): N 111.015 111.015 111.567 -0.552 RESID 5 (G): C 175.900 175.900 173.330 2.570 RESID 5 (G): CA 45.178 45.178 44.693 0.485 RESID 5 (G): H 8.282 8.282 8.570 -0.288 RESID 6 (V): N 119.582 119.582 121.337 -1.755 RESID 6 (V): HA 4.336 4.336 4.454 -0.118 RESID 6 (V): CA 61.360 61.360 59.777 1.583 RESID 6 (V): CB 33.324 33.324 34.639 -1.315 RESID 6 (V): H 7.829 7.829 7.704 0.125 RESID 7 (T): N 118.152 118.152 116.760 1.392 RESID 7 (T): HA 4.319 4.319 4.440 -0.121 RESID 7 (T): CA 61.162 61.162 61.464 -0.302 RESID 7 (T): CB 71.098 71.098 70.852 0.246 RESID 7 (T): H 8.366 8.366 8.221 0.145 RESID 8 (A): N 124.443 124.443 129.118 -4.675 RESID 8 (A): HA 4.013 4.013 4.244 -0.231 RESID 8 (A): CA 55.321 55.321 54.649 0.672 RESID 8 (A): CB 17.954 17.954 18.550 -0.596 RESID 8 (A): H 8.796 8.796 8.722 0.074 RESID 9 (E): N 118.606 118.606 118.610 -0.004 RESID 9 (E): HA 3.922 3.922 4.039 -0.117 RESID 9 (E): C 169.300 169.300 178.072 -8.772 RESID 9 (E): CA 60.093 60.093 59.499 0.594 RESID 9 (E): CB 28.933 28.933 29.280 -0.347 RESID 9 (E): H 8.646 8.646 8.167 0.479 RESID 10 (Q): N 121.225 121.225 119.682 1.543 RESID 10 (Q): HA 3.693 3.693 4.259 -0.566 RESID 10 (Q): C 177.800 177.800 178.859 -1.059 RESID 10 (Q): CA 58.328 58.328 58.548 -0.220 RESID 10 (Q): CB 28.672 28.672 28.732 -0.060 RESID 10 (Q): H 7.685 7.685 7.507 0.178 RESID 11 (M): N 118.608 118.608 117.024 1.584 RESID 11 (M): HA 4.312 4.312 4.690 -0.378 RESID 11 (M): C 178.800 178.800 177.427 1.373 RESID 11 (M): CA 57.764 57.764 58.682 -0.918 RESID 11 (M): CB 30.911 30.911 32.584 -1.673 RESID 11 (M): H 8.346 8.346 7.935 0.411 RESID 12 (Q): N 118.886 118.886 116.666 2.220 RESID 12 (Q): HA 4.054 4.054 4.290 -0.236 RESID 12 (Q): C 178.500 178.500 177.899 0.601 RESID 12 (Q): CA 58.776 58.776 57.731 1.045 RESID 12 (Q): CB 28.168 28.168 29.923 -1.755 RESID 12 (Q): H 7.737 7.737 7.764 -0.027 RESID 13 (E): N 121.503 121.503 120.319 1.184 RESID 13 (E): HA 4.057 4.057 4.129 -0.072 RESID 13 (E): C 170.100 170.100 178.851 -8.751 RESID 13 (E): CA 59.477 59.477 58.485 0.992 RESID 13 (E): CB 29.118 29.118 29.586 -0.468 RESID 13 (E): H 7.614 7.614 7.976 -0.362 RESID 14 (F): N 119.656 119.656 120.319 -0.663 RESID 14 (F): HA 5.120 5.120 4.513 0.607 RESID 14 (F): C 178.400 178.400 177.114 1.286 RESID 14 (F): CA 57.878 57.878 60.173 -2.295 RESID 14 (F): CB 37.830 37.830 39.002 -1.172 RESID 14 (F): H 8.661 8.661 8.854 -0.193 RESID 15 (K): N 121.752 121.752 119.143 2.609 RESID 15 (K): HA 4.030 4.030 1.762 2.268 RESID 15 (K): C 177.600 177.600 177.241 0.359 RESID 15 (K): CA 59.095 59.095 59.127 -0.032 RESID 15 (K): CB 32.008 32.008 31.465 0.543 RESID 15 (K): H 8.620 8.620 7.251 1.369 RESID 16 (Q): N 117.648 117.648 117.935 -0.287 RESID 16 (Q): HA 4.132 4.132 3.853 0.279 RESID 16 (Q): C 169.500 169.500 178.095 -8.595 RESID 16 (Q): CA 59.172 59.172 57.927 1.245 RESID 16 (Q): CB 28.548 28.548 27.790 0.759 RESID 16 (Q): H 7.994 7.994 7.464 0.530 RESID 17 (S): N 115.990 115.990 116.400 -0.410 RESID 17 (S): HA 4.353 4.353 4.292 0.061 RESID 17 (S): C 175.100 175.100 177.004 -1.904 RESID 17 (S): CA 61.404 61.404 61.900 -0.496 RESID 17 (S): CB 62.851 62.851 63.020 -0.169 RESID 17 (S): H 8.238 8.238 7.900 0.338 RESID 18 (F): N 124.236 124.236 120.355 3.881 RESID 18 (F): HA 3.626 3.626 4.745 -1.119 RESID 18 (F): C 177.400 177.400 177.870 -0.470 RESID 18 (F): CA 62.408 62.408 59.471 2.937 RESID 18 (F): CB 40.164 40.164 37.574 2.590 RESID 18 (F): H 8.605 8.605 8.031 0.574 RESID 19 (D): N 116.393 116.393 122.347 -5.954 RESID 19 (D): HA 4.297 4.297 4.219 0.078 RESID 19 (D): C 178.900 178.900 178.698 0.202 RESID 19 (D): CA 57.151 57.151 57.682 -0.531 RESID 19 (D): CB 40.100 40.100 40.527 -0.427 RESID 19 (D): H 8.539 8.539 8.068 0.471 RESID 20 (A): N 121.291 121.291 122.708 -1.417 RESID 20 (A): HA 3.865 3.865 3.895 -0.030 RESID 20 (A): C 169.300 169.300 178.884 -9.584 RESID 20 (A): CA 54.443 54.443 54.456 -0.013 RESID 20 (A): CB 17.830 17.830 18.319 -0.489 RESID 20 (A): H 7.600 7.600 7.851 -0.251 RESID 21 (F): N 114.007 114.007 113.595 0.412 RESID 21 (F): HA 4.287 4.287 4.653 -0.366 RESID 21 (F): C 175.000 175.000 174.959 0.041 RESID 21 (F): CA 59.469 59.469 57.616 1.853 RESID 21 (F): CB 39.508 39.508 39.111 0.397 RESID 21 (F): H 7.308 7.308 7.558 -0.250 RESID 22 (D): N 122.514 122.514 121.266 1.248 RESID 22 (D): HA 4.402 4.402 4.882 -0.480 RESID 22 (D): C 177.500 177.500 177.064 0.436 RESID 22 (D): CA 52.146 52.146 53.784 -1.638 RESID 22 (D): CB 38.170 38.170 43.405 -5.235 RESID 22 (D): H 7.356 7.356 7.490 -0.134 RESID 23 (G): N 111.760 111.760 110.900 0.860 RESID 23 (G): C 174.300 174.300 174.705 -0.405 RESID 23 (G): CA 47.327 47.327 45.892 1.435 RESID 23 (G): H 7.578 7.578 8.669 -1.091 RESID 24 (N): N 113.459 113.459 118.522 -5.063 RESID 24 (N): HA 4.578 4.578 4.584 -0.006 RESID 24 (N): C 175.100 175.100 174.895 0.205 RESID 24 (N): CA 50.900 50.900 52.855 -1.955 RESID 24 (N): CB 36.737 36.737 40.148 -3.410 RESID 24 (N): H 7.506 7.506 8.853 -1.347 RESID 25 (H): N 115.226 115.226 115.824 -0.598 RESID 25 (H): HA 4.194 4.194 4.434 -0.240 RESID 25 (H): C 174.100 174.100 174.704 -0.604 RESID 25 (H): CA 56.193 56.193 57.384 -1.191 RESID 25 (H): CB 26.312 26.312 26.643 -0.331 RESID 25 (H): H 7.567 7.567 9.122 -1.555 RESID 26 (D): N 118.449 118.449 119.008 -0.559 RESID 26 (D): HA 4.650 4.650 4.595 0.055 RESID 26 (D): CA 53.145 53.145 55.174 -2.029 RESID 26 (D): CB 40.831 40.831 41.442 -0.611 RESID 26 (D): H 8.209 8.209 7.923 0.286 RESID 27 (G): N 113.412 113.412 106.506 6.906 RESID 27 (G): C 172.600 172.600 172.753 -0.153 RESID 27 (G): CA 45.746 45.746 44.791 0.955 RESID 27 (G): H 10.418 10.418 8.185 2.233 RESID 28 (I): N 117.354 117.354 114.704 2.650 RESID 28 (I): HA 4.773 4.773 4.094 0.679 RESID 28 (I): C 175.500 175.500 172.549 2.951 RESID 28 (I): CA 58.674 58.674 58.611 0.063 RESID 28 (I): CB 42.992 42.992 40.571 2.421 RESID 28 (I): H 7.656 7.656 6.878 0.778 RESID 29 (L): N 126.371 126.371 120.074 6.297 RESID 29 (L): HA 5.405 5.405 4.976 0.429 RESID 29 (L): C 176.000 176.000 175.128 0.872 RESID 29 (L): CA 52.435 52.435 52.441 -0.006 RESID 29 (L): CB 41.776 41.776 46.330 -4.554 RESID 29 (L): H 8.920 8.920 8.515 0.405 RESID 30 (D): N 125.973 125.973 122.059 3.914 RESID 30 (D): HA 4.658 4.658 4.807 -0.149 RESID 30 (D): C 174.700 174.700 176.366 -1.666 RESID 30 (D): CA 52.633 52.633 53.418 -0.785 RESID 30 (D): CB 40.606 40.606 43.392 -2.786 RESID 30 (D): H 9.230 9.230 8.314 0.916 RESID 31 (K): N 116.128 116.128 120.439 -4.311 RESID 31 (K): HA 3.583 3.583 4.042 -0.459 RESID 31 (K): C 170.100 170.100 178.481 -8.381 RESID 31 (K): CA 60.769 60.769 59.517 1.252 RESID 31 (K): CB 33.070 33.070 32.421 0.649 RESID 31 (K): H 8.140 8.140 8.774 -0.634 RESID 32 (L): N 120.781 120.781 120.423 0.358 RESID 32 (L): HA 4.126 4.126 4.015 0.111 RESID 32 (L): C 177.500 177.500 178.891 -1.391 RESID 32 (L): CA 57.668 57.668 58.262 -0.594 RESID 32 (L): CB 41.405 41.405 42.081 -0.676 RESID 32 (L): H 8.005 8.005 8.801 -0.796 RESID 33 (E): N 124.356 124.356 116.765 7.591 RESID 33 (E): HA 4.113 4.113 4.283 -0.170 RESID 33 (E): CA 59.037 59.037 57.261 1.776 RESID 33 (E): CB 31.189 31.189 29.280 1.909 RESID 33 (E): H 8.790 8.790 8.809 -0.019 RESID 34 (F): N 118.327 118.327 122.809 -4.482 RESID 34 (F): HA 4.300 4.300 4.289 0.011 RESID 34 (F): C 176.500 176.500 176.462 0.038 RESID 34 (F): CA 59.766 59.766 59.384 0.382 RESID 34 (F): CB 36.975 36.975 38.943 -1.968 RESID 34 (F): H 9.487 9.487 8.383 1.104 RESID 35 (R): N 121.806 121.806 119.902 1.904 RESID 35 (R): HA 3.118 3.118 3.514 -0.396 RESID 35 (R): C 178.700 178.700 178.337 0.363 RESID 35 (R): CA 59.739 59.739 60.160 -0.421 RESID 35 (R): CB 29.600 29.600 29.790 -0.190 RESID 35 (R): H 7.099 7.099 8.502 -1.403 RESID 36 (S): N 115.789 115.789 116.622 -0.833 RESID 36 (S): HA 3.957 3.957 4.150 -0.193 RESID 36 (S): CA 61.673 61.673 61.123 0.550 RESID 36 (S): CB 62.650 62.650 63.070 -0.420 RESID 36 (S): H 7.690 7.690 8.005 -0.315 RESID 37 (C): N 123.683 123.683 122.048 1.635 RESID 37 (C): HA 2.067 2.067 3.509 -1.442 RESID 37 (C): CA 61.148 61.148 63.701 -2.553 RESID 37 (C): CB 26.027 26.027 27.643 -1.617 RESID 37 (C): H 7.528 7.528 7.995 -0.467 RESID 38 (L): N 117.642 117.642 117.911 -0.269 RESID 38 (L): HA 3.701 3.701 3.797 -0.096 RESID 38 (L): C 170.300 170.300 178.200 -7.900 RESID 38 (L): CA 58.198 58.198 57.111 1.087 RESID 38 (L): CB 41.143 41.143 40.980 0.163 RESID 38 (L): H 7.901 7.901 7.923 -0.022 RESID 39 (S): N 115.268 115.268 116.031 -0.763 RESID 39 (S): HA 4.118 4.118 4.542 -0.424 RESID 39 (S): C 178.300 178.300 177.301 0.999 RESID 39 (S): CA 61.488 61.488 60.955 0.533 RESID 39 (S): CB 62.551 62.551 62.944 -0.393 RESID 39 (S): H 8.344 8.344 7.851 0.493 RESID 40 (S): N 119.842 119.842 118.014 1.828 RESID 40 (S): HA 4.253 4.253 4.230 0.023 RESID 40 (S): C 175.800 175.800 175.807 -0.007 RESID 40 (S): CA 61.687 61.687 60.072 1.615 RESID 40 (S): CB 63.050 63.050 62.720 0.330 RESID 40 (S): H 7.900 7.900 7.729 0.171 RESID 41 (M): N 117.799 117.799 119.233 -1.434 RESID 41 (M): HA 4.427 4.427 4.354 0.073 RESID 41 (M): C 176.200 176.200 176.157 0.043 RESID 41 (M): CA 56.154 56.154 56.312 -0.158 RESID 41 (M): CB 34.320 34.320 33.693 0.627 RESID 41 (M): H 7.364 7.364 7.625 -0.261 RESID 42 (G): N 107.942 107.942 105.992 1.950 RESID 42 (G): C 175.100 175.100 174.318 0.782 RESID 42 (G): CA 46.107 46.107 45.251 0.856 RESID 42 (G): H 7.741 7.741 7.725 0.016 RESID 43 (L): N 118.548 118.548 120.492 -1.944 RESID 43 (L): HA 4.192 4.192 4.606 -0.414 RESID 43 (L): C 176.200 176.200 177.320 -1.120 RESID 43 (L): CA 55.772 55.772 56.550 -0.778 RESID 43 (L): CB 43.192 43.192 43.165 0.027 RESID 43 (L): H 7.721 7.721 8.010 -0.289 RESID 44 (I): N 112.479 112.479 114.957 -2.478 RESID 44 (I): HA 4.327 4.327 4.369 -0.042 RESID 44 (I): C 174.200 174.200 174.051 0.149 RESID 44 (I): CA 58.969 58.969 59.718 -0.749 RESID 44 (I): CB 41.218 41.218 40.430 0.788 RESID 44 (I): H 7.024 7.024 7.569 -0.545 RESID 45 (D): N 123.389 123.389 123.888 -0.499 RESID 45 (D): HA 4.513 4.513 4.595 -0.082 RESID 45 (D): C 176.000 176.000 175.135 0.865 RESID 45 (D): CA 54.284 54.284 53.184 1.100 RESID 45 (D): CB 41.201 41.201 42.164 -0.963 RESID 45 (D): H 8.424 8.424 8.282 0.142 RESID 46 (I): N 121.098 121.098 121.897 -0.799 RESID 46 (I): HA 3.875 3.875 4.171 -0.296 RESID 46 (I): C 175.500 175.500 175.357 0.143 RESID 46 (I): CA 61.644 61.644 60.571 1.073 RESID 46 (I): CB 38.912 38.912 37.730 1.182 RESID 46 (I): H 7.972 7.972 8.427 -0.455 RESID 47 (D): N 123.479 123.479 121.261 2.218 RESID 47 (D): HA 4.530 4.530 4.693 -0.163 RESID 47 (D): C 176.000 176.000 176.392 -0.392 RESID 47 (D): CA 53.801 53.801 56.436 -2.635 RESID 47 (D): CB 41.216 41.216 42.480 -1.264 RESID 47 (D): H 8.138 8.138 7.624 0.514 RESID 48 (F): N 122.260 122.260 120.549 1.711 RESID 48 (F): HA 4.534 4.534 5.034 -0.500 RESID 48 (F): C 176.400 176.400 174.756 1.644 RESID 48 (F): CA 58.067 58.067 55.702 2.365 RESID 48 (F): CB 39.188 39.188 38.293 0.895 RESID 48 (F): H 8.174 8.174 8.601 -0.427 RESID 49 (T): N 115.040 115.040 116.719 -1.679 RESID 49 (T): HA 4.188 4.188 4.410 -0.222 RESID 49 (T): C 175.500 175.500 175.647 -0.147 RESID 49 (T): CA 62.578 62.578 62.221 0.357 RESID 49 (T): CB 69.866 69.866 68.272 1.594 RESID 49 (T): H 8.251 8.251 8.362 -0.111 RESID 50 (G): N 111.084 111.084 115.215 -4.131 RESID 50 (G): CA 45.502 45.502 44.913 0.588 RESID 50 (G): H 7.848 7.848 9.784 -1.936 RESID 51 (G): N 109.185 109.185 110.204 -1.019 RESID 51 (G): CA 45.027 45.027 45.072 -0.045 RESID 51 (G): H 8.053 8.053 8.253 -0.200 RESID 52 (E): N 121.293 121.293 121.660 -0.367 RESID 52 (E): HA 4.180 4.180 4.367 -0.187 RESID 52 (E): C 176.300 176.300 178.161 -1.861 RESID 52 (E): CA 56.886 56.886 56.941 -0.055 RESID 52 (E): CB 30.180 30.180 28.898 1.282 RESID 52 (E): H 8.283 8.283 8.508 -0.225 RESID 53 (D): N 123.950 123.950 121.550 2.400 RESID 53 (D): HA 4.619 4.619 4.303 0.316 RESID 53 (D): C 176.200 176.200 177.762 -1.562 RESID 53 (D): CA 54.205 54.205 58.341 -4.136 RESID 53 (D): CB 41.734 41.734 39.975 1.759 RESID 53 (D): H 8.653 8.653 8.602 0.051 RESID 54 (A): N 125.053 125.053 120.676 4.377 RESID 54 (A): HA 4.090 4.090 4.197 -0.107 RESID 54 (A): C 170.500 170.500 179.485 -8.985 RESID 54 (A): CA 55.025 55.025 54.703 0.322 RESID 54 (A): CB 18.681 18.681 18.495 0.186 RESID 54 (A): H 8.274 8.274 7.633 0.641 RESID 55 (Q): N 119.004 119.004 119.816 -0.812 RESID 55 (Q): HA 4.059 4.059 4.067 -0.008 RESID 55 (Q): C 178.700 178.700 177.810 0.890 RESID 55 (Q): CA 58.824 58.824 58.679 0.145 RESID 55 (Q): CB 28.216 28.216 28.387 -0.171 RESID 55 (Q): H 8.223 8.223 7.902 0.321 RESID 56 (Y): N 120.546 120.546 121.747 -1.201 RESID 56 (Y): HA 4.151 4.151 4.071 0.080 RESID 56 (Y): C 176.600 176.600 177.568 -0.968 RESID 56 (Y): CA 60.802 60.802 59.561 1.241 RESID 56 (Y): CB 37.560 37.560 37.877 -0.317 RESID 56 (Y): H 8.210 8.210 8.617 -0.407 RESID 57 (D): N 119.988 119.988 119.016 0.972 RESID 57 (D): HA 3.835 3.835 4.304 -0.469 RESID 57 (D): C 178.100 178.100 178.612 -0.512 RESID 57 (D): CA 58.013 58.013 58.317 -0.304 RESID 57 (D): CB 40.070 40.070 40.615 -0.545 RESID 57 (D): H 8.399 8.399 8.412 -0.013 RESID 58 (A): N 120.051 120.051 123.124 -3.073 RESID 58 (A): HA 4.055 4.055 4.178 -0.123 RESID 58 (A): C 170.300 170.300 179.857 -9.557 RESID 58 (A): CA 55.069 55.069 55.235 -0.166 RESID 58 (A): CB 17.960 17.960 18.557 -0.597 RESID 58 (A): H 7.311 7.311 8.177 -0.866 RESID 59 (I): N 120.713 120.713 119.606 1.107 RESID 59 (I): HA 3.673 3.673 3.696 -0.023 RESID 59 (I): C 177.900 177.900 177.736 0.164 RESID 59 (I): CA 65.433 65.433 65.769 -0.336 RESID 59 (I): CB 38.891 38.891 38.043 0.848 RESID 59 (I): H 7.491 7.491 8.105 -0.614 RESID 60 (Y): N 120.054 120.054 120.021 0.033 RESID 60 (Y): HA 3.616 3.616 4.004 -0.388 RESID 60 (Y): C 178.300 178.300 177.385 0.915 RESID 60 (Y): CA 62.789 62.789 62.252 0.537 RESID 60 (Y): CB 37.908 37.908 38.531 -0.623 RESID 60 (Y): H 8.579 8.579 9.067 -0.488 RESID 61 (N): N 118.196 118.196 117.980 0.216 RESID 61 (N): HA 4.069 4.069 4.198 -0.129 RESID 61 (N): C 177.400 177.400 177.026 0.374 RESID 61 (N): CA 56.137 56.137 56.601 -0.464 RESID 61 (N): CB 37.892 37.892 38.607 -0.715 RESID 61 (N): H 8.423 8.423 8.552 -0.129 RESID 62 (N): N 119.601 119.601 116.743 2.858 RESID 62 (N): HA 4.386 4.386 4.472 -0.086 RESID 62 (N): CA 55.792 55.792 55.772 0.020 RESID 62 (N): CB 38.785 38.785 38.849 -0.064 RESID 62 (N): H 7.842 7.842 7.795 0.047 RESID 63 (V): N 119.736 119.736 117.295 2.441 RESID 63 (V): HA 3.578 3.578 3.917 -0.339 RESID 63 (V): CA 65.435 65.435 64.457 0.978 RESID 63 (V): CB 31.940 31.940 32.220 -0.280 RESID 63 (V): H 8.236 8.236 7.769 0.467 RESID 64 (T): N 106.873 106.873 114.019 -7.146 RESID 64 (T): HA 3.741 3.741 4.412 -0.671 RESID 64 (T): C 176.700 176.700 174.789 1.911 RESID 64 (T): CA 63.553 63.553 60.498 3.055 RESID 64 (T): CB 69.964 69.964 67.581 2.383 RESID 64 (T): H 7.489 7.489 7.984 -0.495 RESID 65 (K): N 117.048 117.048 123.855 -6.807 RESID 65 (K): HA 3.834 3.834 4.332 -0.498 RESID 65 (K): C 176.900 176.900 176.444 0.456 RESID 65 (K): CA 57.080 57.080 55.250 1.830 RESID 65 (K): CB 30.114 30.114 30.042 0.072 RESID 65 (K): H 7.486 7.486 7.961 -0.475 RESID 66 (G): N 105.864 105.864 106.258 -0.394 RESID 66 (G): C 175.300 175.300 173.650 1.650 RESID 66 (G): CA 45.113 45.113 45.346 -0.233 RESID 66 (G): H 7.916 7.916 7.983 -0.067 RESID 67 (E): N 120.432 120.432 120.908 -0.476 RESID 67 (E): HA 4.199 4.199 4.495 -0.296 RESID 67 (E): C 175.900 175.900 174.858 1.042 RESID 67 (E): CA 56.148 56.148 55.074 1.074 RESID 67 (E): CB 30.096 30.096 30.936 -0.840 RESID 67 (E): H 7.497 7.497 8.075 -0.578 RESID 68 (N): N 119.053 119.053 117.877 1.176 RESID 68 (N): HA 4.684 4.684 4.673 0.011 RESID 68 (N): C 174.600 174.600 174.190 0.410 RESID 68 (N): CA 53.020 53.020 53.165 -0.145 RESID 68 (N): CB 37.355 37.355 39.465 -2.110 RESID 68 (N): H 8.575 8.575 8.314 0.261 RESID 69 (G): N 110.097 110.097 112.266 -2.169 RESID 69 (G): C 171.800 171.800 172.917 -1.117 RESID 69 (G): CA 43.903 43.903 44.760 -0.857 RESID 69 (G): H 7.195 7.195 8.347 -1.152 RESID 70 (V): N 121.816 121.816 117.660 4.156 RESID 70 (V): HA 3.542 3.542 4.223 -0.681 RESID 70 (V): C 175.200 175.200 174.600 0.600 RESID 70 (V): CA 62.807 62.807 61.448 1.359 RESID 70 (V): CB 32.625 32.625 30.576 2.049 RESID 70 (V): H 9.166 9.166 8.097 1.069 RESID 71 (S): N 124.469 124.469 120.998 3.471 RESID 71 (S): HA 4.719 4.719 4.523 0.196 RESID 71 (S): C 174.700 174.700 175.526 -0.826 RESID 71 (S): CA 56.645 56.645 56.355 0.290 RESID 71 (S): CB 65.072 65.072 64.664 0.408 RESID 71 (S): H 8.748 8.748 7.794 0.954 RESID 72 (F): N 123.011 123.011 119.744 3.267 RESID 72 (F): HA 3.637 3.637 4.160 -0.523 RESID 72 (F): C 176.800 176.800 177.770 -0.970 RESID 72 (F): CA 61.722 61.722 62.883 -1.161 RESID 72 (F): CB 38.009 38.009 38.397 -0.388 RESID 72 (F): H 9.167 9.167 8.612 0.555 RESID 73 (D): N 116.787 116.787 117.403 -0.616 RESID 73 (D): HA 3.941 3.941 4.451 -0.510 RESID 73 (D): C 178.900 178.900 178.438 0.462 RESID 73 (D): CA 57.564 57.564 56.648 0.916 RESID 73 (D): CB 40.400 40.400 40.500 -0.100 RESID 73 (D): H 8.256 8.256 8.942 -0.686 RESID 74 (N): N 119.445 119.445 120.157 -0.712 RESID 74 (N): HA 4.452 4.452 4.331 0.121 RESID 74 (N): C 177.600 177.600 177.387 0.213 RESID 74 (N): CA 55.282 55.282 57.078 -1.796 RESID 74 (N): CB 37.071 37.071 38.143 -1.072 RESID 74 (N): H 7.566 7.566 8.052 -0.486 RESID 75 (Y): N 125.730 125.730 120.399 5.331 RESID 75 (Y): HA 3.835 3.835 4.167 -0.332 RESID 75 (Y): C 176.200 176.200 177.584 -1.384 RESID 75 (Y): CA 62.040 62.040 61.826 0.214 RESID 75 (Y): CB 38.956 38.956 38.773 0.183 RESID 75 (Y): H 8.566 8.566 8.531 0.035 RESID 76 (V): N 119.563 119.563 118.724 0.839 RESID 76 (V): HA 2.514 2.514 3.486 -0.972 RESID 76 (V): C 177.100 177.100 178.106 -1.006 RESID 76 (V): CA 66.698 66.698 66.522 0.176 RESID 76 (V): CB 31.477 31.477 30.971 0.506 RESID 76 (V): H 8.183 8.183 7.670 0.513 RESID 77 (Q): N 116.604 116.604 118.482 -1.878 RESID 77 (Q): HA 3.666 3.666 4.021 -0.355 RESID 77 (Q): C 177.700 177.700 178.307 -0.607 RESID 77 (Q): CA 58.942 58.942 58.713 0.229 RESID 77 (Q): CB 28.026 28.026 28.695 -0.669 RESID 77 (Q): H 7.252 7.252 8.554 -1.302 RESID 78 (Y): N 119.637 119.637 120.599 -0.962 RESID 78 (Y): HA 4.089 4.089 4.282 -0.193 RESID 78 (Y): C 177.300 177.300 177.394 -0.094 RESID 78 (Y): CA 61.104 61.104 60.942 0.162 RESID 78 (Y): CB 38.676 38.676 38.898 -0.222 RESID 78 (Y): H 7.546 7.546 7.736 -0.190 RESID 79 (M): N 117.108 117.108 119.296 -2.188 RESID 79 (M): HA 3.733 3.733 3.922 -0.189 RESID 79 (M): C 169.500 169.500 177.653 -8.153 RESID 79 (M): CA 55.881 55.881 58.743 -2.862 RESID 79 (M): CB 31.061 31.061 33.300 -2.239 RESID 79 (M): H 8.167 8.167 8.655 -0.488 RESID 80 (K): N 120.568 120.568 116.883 3.685 RESID 80 (K): HA 3.958 3.958 4.262 -0.304 RESID 80 (K): C 178.100 178.100 177.966 0.134 RESID 80 (K): CA 58.844 58.844 58.645 0.199 RESID 80 (K): CB 32.027 32.027 32.049 -0.022 RESID 80 (K): H 8.287 8.287 8.209 0.078 RESID 81 (E): N 119.434 119.434 116.929 2.505 RESID 81 (E): HA 3.987 3.987 4.375 -0.388 RESID 81 (E): C 178.400 178.400 178.120 0.280 RESID 81 (E): CA 58.205 58.205 57.315 0.890 RESID 81 (E): CB 29.297 29.297 29.651 -0.354 RESID 81 (E): H 7.466 7.466 8.019 -0.553 RESID 82 (K): N 119.075 119.075 118.276 0.799 RESID 82 (K): HA 3.944 3.944 4.227 -0.283 RESID 82 (K): CA 56.567 56.567 55.677 0.890 RESID 82 (K): CB 31.055 31.055 31.614 -0.559 RESID 82 (K): H 7.665 7.665 7.278 0.387 RESID 83 (N): N 118.984 118.984 119.139 -0.155 RESID 83 (N): HA 4.533 4.533 4.624 -0.091 RESID 83 (N): C 177.400 177.400 175.972 1.428 RESID 83 (N): CA 54.286 54.286 54.775 -0.489 RESID 83 (N): CB 39.094 39.094 38.691 0.403 RESID 83 (N): H 7.873 7.873 7.926 -0.053 RESID 84 (D): N 121.016 121.016 120.963 0.053 RESID 84 (D): HA 4.482 4.482 4.303 0.179 RESID 84 (D): CA 54.956 54.956 57.218 -2.261 RESID 84 (D): CB 40.994 40.994 40.995 -0.000 RESID 84 (D): H 7.934 7.934 7.764 0.170 RESID 85 (E): N 120.466 120.466 116.383 4.083 RESID 85 (E): HA 4.107 4.107 4.314 -0.207 RESID 85 (E): CA 56.722 56.722 56.233 0.489 RESID 85 (E): CB 30.231 30.231 28.452 1.779 RESID 85 (E): H 7.866 7.866 8.610 -0.744 RESID 86 (N): N 120.117 120.117 122.071 -1.954 RESID 86 (N): HA 4.752 4.752 4.719 0.033 RESID 86 (N): CA 51.239 51.239 52.828 -1.589 RESID 86 (N): CB 38.680 38.680 38.874 -0.194 RESID 86 (N): H 8.025 8.025 7.631 0.394 RESID 87 (P): HA 4.358 4.358 4.203 0.155 RESID 87 (P): CA 62.726 62.726 64.503 -1.777 RESID 87 (P): CB 31.865 31.865 31.992 -0.127 RESID 88 (S): N 117.728 117.728 113.810 3.918 RESID 88 (S): CA 56.104 56.104 56.143 -0.039 RESID 88 (S): CB 63.529 63.529 63.316 0.213 RESID 88 (S): H 8.127 8.127 8.532 -0.405 RESID 89 (P): HA 4.118 4.118 4.515 -0.397 RESID 89 (P): C 178.100 178.100 176.742 1.358 RESID 89 (P): CA 65.267 65.267 62.891 2.376 RESID 89 (P): CB 31.768 31.768 30.429 1.339 RESID 90 (E): N 118.598 118.598 123.830 -5.232 RESID 90 (E): HA 4.013 4.013 3.946 0.067 RESID 90 (E): C 178.500 178.500 178.468 0.032 RESID 90 (E): CA 59.204 59.204 59.932 -0.728 RESID 90 (E): CB 29.188 29.188 29.014 0.174 RESID 90 (E): H 8.457 8.457 8.247 0.210 RESID 91 (Q): N 120.629 120.629 119.272 1.357 RESID 91 (Q): HA 4.060 4.060 4.381 -0.321 RESID 91 (Q): C 178.200 178.200 178.506 -0.306 RESID 91 (Q): CA 57.928 57.928 57.882 0.046 RESID 91 (Q): CB 28.938 28.938 28.093 0.845 RESID 91 (Q): H 7.823 7.823 8.296 -0.473 RESID 92 (L): N 120.262 120.262 121.399 -1.137 RESID 92 (L): HA 3.701 3.701 3.888 -0.187 RESID 92 (L): C 177.700 177.700 177.582 0.118 RESID 92 (L): CA 57.184 57.184 57.875 -0.691 RESID 92 (L): CB 41.137 41.137 41.677 -0.540 RESID 92 (L): H 7.962 7.962 8.614 -0.652 RESID 93 (N): N 117.378 117.378 116.340 1.038 RESID 93 (N): HA 4.401 4.401 3.951 0.450 RESID 93 (N): C 177.600 177.600 177.005 0.595 RESID 93 (N): CA 56.630 56.630 56.352 0.279 RESID 93 (N): CB 38.732 38.732 37.915 0.817 RESID 93 (N): H 8.258 8.258 8.040 0.218 RESID 94 (E): N 120.196 120.196 120.353 -0.157 RESID 94 (E): HA 4.032 4.032 4.005 0.027 RESID 94 (E): C 178.800 178.800 178.895 -0.095 RESID 94 (E): CA 59.097 59.097 59.613 -0.516 RESID 94 (E): CB 29.446 29.446 29.286 0.160 RESID 94 (E): H 7.732 7.732 7.714 0.018 RESID 95 (I): N 120.690 120.690 120.649 0.041 RESID 95 (I): HA 3.746 3.746 3.782 -0.036 RESID 95 (I): C 178.500 178.500 177.246 1.254 RESID 95 (I): CA 64.361 64.361 63.123 1.238 RESID 95 (I): CB 38.351 38.351 37.890 0.461 RESID 95 (I): H 7.655 7.655 7.367 0.288 RESID 96 (F): N 119.593 119.593 118.044 1.549 RESID 96 (F): HA 4.208 4.208 4.116 0.092 RESID 96 (F): C 177.500 177.500 177.294 0.206 RESID 96 (F): CA 58.841 58.841 61.254 -2.413 RESID 96 (F): CB 37.592 37.592 37.961 -0.369 RESID 96 (F): H 8.372 8.372 8.624 -0.252 RESID 97 (S): N 113.979 113.979 112.501 1.478 RESID 97 (S): HA 4.131 4.131 4.320 -0.189 RESID 97 (S): C 175.900 175.900 175.071 0.829 RESID 97 (S): CA 61.348 61.348 60.240 1.108 RESID 97 (S): CB 63.133 63.133 62.819 0.314 RESID 97 (S): H 8.066 8.066 7.829 0.237 RESID 98 (T): N 114.590 114.590 116.760 -2.170 RESID 98 (T): HA 4.218 4.218 4.321 -0.103 RESID 98 (T): C 176.000 176.000 175.569 0.431 RESID 98 (T): CA 64.178 64.178 64.648 -0.470 RESID 98 (T): CB 69.359 69.359 69.714 -0.355 RESID 98 (T): H 7.558 7.558 7.620 -0.062 RESID 99 (I): N 119.971 119.971 116.603 3.368 RESID 99 (I): HA 4.022 4.022 4.140 -0.118 RESID 99 (I): C 176.200 176.200 177.068 -0.868 RESID 99 (I): CA 62.832 62.832 63.156 -0.324 RESID 99 (I): CB 38.723 38.723 37.619 1.104 RESID 99 (I): H 7.710 7.710 7.904 -0.194 RESID 100 (A): N 124.270 124.270 122.750 1.520 RESID 100 (A): HA 4.118 4.118 4.151 -0.033 RESID 100 (A): CA 52.661 52.661 51.480 1.181 RESID 100 (A): CB 18.923 18.923 18.007 0.916 RESID 100 (A): H 8.022 8.022 7.632 0.390 RESID 101 (A): N 121.274 121.274 121.188 0.086 RESID 101 (A): HA 4.109 4.109 4.068 0.041 RESID 101 (A): CA 53.408 53.408 53.374 0.034 RESID 101 (A): CB 18.232 18.232 17.830 0.402 RESID 101 (A): H 7.453 7.453 7.644 -0.191 RESID 102 (G): N 108.895 108.895 111.444 -2.549 RESID 102 (G): C 174.400 174.400 174.697 -0.297 RESID 102 (G): CA 45.494 45.494 45.300 0.194 RESID 102 (G): H 8.505 8.505 8.785 -0.280 RESID 103 (K): N 120.273 120.273 120.555 -0.282 RESID 103 (K): HA 4.492 4.492 4.787 -0.295 RESID 103 (K): C 176.400 176.400 175.483 0.917 RESID 103 (K): CA 55.928 55.928 54.470 1.458 RESID 103 (K): CB 33.927 33.927 34.592 -0.665 RESID 103 (K): H 7.840 7.840 7.814 0.026 RESID 104 (D): N 120.706 120.706 118.329 2.377 RESID 104 (D): HA 4.499 4.499 4.583 -0.084 RESID 104 (D): C 175.300 175.300 176.244 -0.944 RESID 104 (D): CA 54.989 54.989 55.761 -0.772 RESID 104 (D): CB 41.292 41.292 41.698 -0.406 RESID 104 (D): H 8.533 8.533 8.688 -0.155 RESID 105 (S): N 111.957 111.957 115.037 -3.080 RESID 105 (S): HA 4.798 4.798 5.195 -0.397 RESID 105 (S): C 174.400 174.400 173.619 0.781 RESID 105 (S): CA 57.085 57.085 56.751 0.334 RESID 105 (S): CB 64.825 64.825 65.768 -0.943 RESID 105 (S): H 7.593 7.593 7.697 -0.104 RESID 106 (I): N 117.998 117.998 122.978 -4.980 RESID 106 (I): HA 4.881 4.881 4.602 0.279 RESID 106 (I): CA 58.828 58.828 59.594 -0.766 RESID 106 (I): CB 41.368 41.368 41.880 -0.512 RESID 106 (I): H 8.603 8.603 9.356 -0.753 RESID 107 (T): HA 4.861 4.861 4.648 0.213 RESID 107 (T): CA 59.889 59.889 60.334 -0.445 RESID 107 (T): CB 72.297 72.297 71.643 0.654 RESID 108 (E): N 122.308 122.308 123.428 -1.120 RESID 108 (E): HA 3.977 3.977 4.127 -0.150 RESID 108 (E): CA 60.890 60.890 60.540 0.350 RESID 108 (E): CB 29.526 29.526 29.127 0.399 RESID 108 (E): H 9.466 9.466 9.192 0.274 RESID 109 (T): N 115.054 115.054 113.718 1.336 RESID 109 (T): HA 3.996 3.996 3.996 0.000 RESID 109 (T): CA 66.447 66.447 65.798 0.649 RESID 109 (T): CB 68.440 68.440 68.315 0.125 RESID 109 (T): H 8.056 8.056 8.273 -0.217 RESID 110 (D): N 122.782 122.782 121.611 1.171 RESID 110 (D): HA 4.239 4.239 4.551 -0.312 RESID 110 (D): CA 57.660 57.660 56.469 1.191 RESID 110 (D): CB 41.009 41.009 40.970 0.039 RESID 110 (D): H 7.724 7.724 7.790 -0.066 RESID 111 (M): N 118.815 118.815 121.121 -2.306 RESID 111 (M): HA 3.697 3.697 3.938 -0.241 RESID 111 (M): CA 60.349 60.349 59.676 0.673 RESID 111 (M): CB 34.330 34.330 32.702 1.629 RESID 111 (M): H 7.838 7.838 8.392 -0.554 RESID 112 (Q): N 119.936 119.936 118.655 1.281 RESID 112 (Q): HA 4.003 4.003 3.989 0.014 RESID 112 (Q): CA 58.941 58.941 58.411 0.530 RESID 112 (Q): CB 28.308 28.308 27.107 1.201 RESID 112 (Q): H 8.306 8.306 8.557 -0.251 RESID 113 (K): N 122.060 122.060 119.461 2.599 RESID 113 (K): HA 3.978 3.978 3.993 -0.015 RESID 113 (K): CA 58.991 58.991 58.129 0.862 RESID 113 (K): CB 32.169 32.169 31.778 0.391 RESID 113 (K): H 8.372 8.372 7.885 0.487 RESID 114 (A): N 119.673 119.673 118.851 0.822 RESID 114 (A): HA 4.253 4.253 4.219 0.034 RESID 114 (A): C 177.400 177.400 178.030 -0.630 RESID 114 (A): CA 52.116 52.116 52.055 0.061 RESID 114 (A): CB 19.202 19.202 18.248 0.954 RESID 114 (A): H 7.403 7.403 7.678 -0.275 RESID 115 (G): N 131.200 131.200 107.414 23.786 RESID 115 (G): C 175.300 175.300 174.665 0.635 RESID 115 (G): CA 45.484 45.484 45.673 -0.189 RESID 115 (G): H 7.735 7.735 7.573 0.162 RESID 116 (M): N 118.811 118.811 118.314 0.497 RESID 116 (M): HA 4.225 4.225 4.581 -0.356 RESID 116 (M): C 175.600 175.600 175.410 0.190 RESID 116 (M): CA 56.950 56.950 55.340 1.610 RESID 116 (M): CB 33.851 33.851 33.889 -0.038 RESID 116 (M): H 7.489 7.489 7.463 0.026 RESID 117 (S): N 118.393 118.393 116.859 1.534 RESID 117 (S): HA 4.374 4.374 4.661 -0.287 RESID 117 (S): C 174.800 174.800 175.319 -0.519 RESID 117 (S): CA 56.930 56.930 57.222 -0.292 RESID 117 (S): CB 65.623 65.623 64.797 0.826 RESID 117 (S): H 8.537 8.537 8.448 0.089 RESID 118 (A): N 124.185 124.185 127.854 -3.669 RESID 118 (A): HA 3.946 3.946 3.975 -0.029 RESID 118 (A): C 170.200 170.200 179.233 -9.033 RESID 118 (A): CA 55.627 55.627 55.547 0.080 RESID 118 (A): CB 17.964 17.964 18.521 -0.557 RESID 118 (A): H 8.824 8.824 8.912 -0.088 RESID 119 (E): N 117.484 117.484 117.517 -0.033 RESID 119 (E): HA 3.954 3.954 4.034 -0.080 RESID 119 (E): C 169.700 169.700 179.382 -9.682 RESID 119 (E): CA 60.016 60.016 59.551 0.465 RESID 119 (E): CB 28.990 28.990 28.692 0.298 RESID 119 (E): H 8.747 8.747 8.998 -0.251 RESID 120 (Q): N 121.575 121.575 118.959 2.616 RESID 120 (Q): HA 3.932 3.932 4.217 -0.285 RESID 120 (Q): C 177.900 177.900 178.523 -0.623 RESID 120 (Q): CA 59.022 59.022 58.440 0.582 RESID 120 (Q): CB 28.870 28.870 29.111 -0.241 RESID 120 (Q): H 7.716 7.716 7.734 -0.018 RESID 121 (I): N 120.829 120.829 121.124 -0.295 RESID 121 (I): HA 3.511 3.511 3.712 -0.201 RESID 121 (I): CA 65.948 65.948 65.504 0.444 RESID 121 (I): CB 38.026 38.026 37.658 0.368 RESID 121 (I): H 8.282 8.282 8.374 -0.092 RESID 122 (E): N 119.183 119.183 118.058 1.125 RESID 122 (E): HA 3.760 3.760 4.010 -0.250 RESID 122 (E): C 178.900 178.900 178.771 0.129 RESID 122 (E): CA 59.188 59.188 58.324 0.864 RESID 122 (E): CB 28.963 28.963 28.948 0.015 RESID 122 (E): H 8.192 8.192 8.782 -0.590 RESID 123 (Y): N 120.766 120.766 121.369 -0.603 RESID 123 (Y): HA 4.010 4.010 4.142 -0.132 RESID 123 (Y): C 177.700 177.700 177.416 0.284 RESID 123 (Y): CA 61.797 61.797 61.547 0.249 RESID 123 (Y): CB 37.919 37.919 38.375 -0.456 RESID 123 (Y): H 7.637 7.637 7.715 -0.078 RESID 124 (V): N 122.269 122.269 119.919 2.350 RESID 124 (V): HA 3.139 3.139 3.420 -0.281 RESID 124 (V): C 170.900 170.900 177.672 -6.772 RESID 124 (V): CA 67.172 67.172 67.230 -0.058 RESID 124 (V): CB 31.308 31.308 31.338 -0.030 RESID 124 (V): H 7.976 7.976 8.315 -0.339 RESID 125 (K): N 117.140 117.140 116.348 0.792 RESID 125 (K): HA 3.189 3.189 3.842 -0.653 RESID 125 (K): CA 58.878 58.878 57.828 1.050 RESID 125 (K): CB 32.179 32.179 32.038 0.141 RESID 125 (K): H 7.967 7.967 7.908 0.059 RESID 126 (A): N 118.076 118.076 119.805 -1.729 RESID 126 (A): HA 4.174 4.174 4.265 -0.091 RESID 126 (A): C 178.500 178.500 177.960 0.540 RESID 126 (A): CA 52.910 52.910 53.480 -0.570 RESID 126 (A): CB 19.425 19.425 19.281 0.144 RESID 126 (A): H 7.386 7.386 7.385 0.001 RESID 127 (N): N 114.608 114.608 117.295 -2.687 RESID 127 (N): HA 4.647 4.647 4.621 0.026 RESID 127 (N): C 173.900 173.900 175.443 -1.543 RESID 127 (N): CA 54.749 54.749 54.347 0.402 RESID 127 (N): CB 41.696 41.696 40.578 1.118 RESID 127 (N): H 7.276 7.276 7.639 -0.363 RESID 128 (L): N 122.909 122.909 122.860 0.049 RESID 128 (L): HA 4.529 4.529 4.641 -0.112 RESID 128 (L): CA 53.867 53.867 52.924 0.943 RESID 128 (L): CB 41.539 41.539 41.297 0.242 RESID 128 (L): H 7.985 7.985 8.049 -0.064 RESID 129 (P): HA 4.448 4.448 4.625 -0.177 RESID 129 (P): C 177.500 177.500 176.368 1.132 RESID 129 (P): CA 62.193 62.193 61.943 0.250 RESID 129 (P): CB 32.142 32.142 32.931 -0.789 RESID 130 (Q): N 122.257 122.257 121.397 0.860 RESID 130 (Q): HA 4.110 4.110 4.363 -0.253 RESID 130 (Q): CA 56.201 56.201 56.362 -0.161 RESID 130 (Q): CB 30.013 30.013 29.198 0.816 RESID 130 (Q): H 8.493 8.493 8.520 -0.027 RESID 131 (K): N 125.905 125.905 127.567 -1.662 RESID 131 (K): HA 4.181 4.181 4.561 -0.380 RESID 131 (K): C 176.400 176.400 177.260 -0.860 RESID 131 (K): CA 56.137 56.137 54.518 1.619 RESID 131 (K): CB 35.078 35.078 33.816 1.262 RESID 131 (K): H 8.180 8.180 8.600 -0.420 RESID 132 (G): N 123.073 123.073 112.176 10.897 RESID 132 (G): H 8.071 8.071 8.836 -0.765 RESID 133 (D): CA 54.013 54.013 53.447 0.566 RESID 133 (D): CB 40.622 40.622 40.114 0.508 RESID 134 (G): N 108.689 108.689 107.637 1.052 RESID 134 (G): CA 45.194 45.194 44.855 0.340 RESID 134 (G): H 7.729 7.729 7.832 -0.103 RESID 135 (Y): HA 4.723 4.723 5.361 -0.638 RESID 135 (Y): C 175.300 175.300 174.056 1.244 RESID 135 (Y): CA 58.138 58.138 56.716 1.422 RESID 135 (Y): CB 40.943 40.943 41.562 -0.619 RESID 136 (D): N 122.768 122.768 124.673 -1.905 RESID 136 (D): HA 4.547 4.547 4.918 -0.371 RESID 136 (D): C 175.100 175.100 176.886 -1.786 RESID 136 (D): CA 52.882 52.882 53.539 -0.658 RESID 136 (D): CB 41.308 41.308 41.977 -0.670 RESID 136 (D): H 8.737 8.737 8.457 0.280 RESID 137 (Y): N 124.052 124.052 124.942 -0.890 RESID 137 (Y): HA 4.218 4.218 4.355 -0.137 RESID 137 (Y): C 176.000 176.000 175.792 0.208 RESID 137 (Y): CA 58.786 58.786 59.043 -0.257 RESID 137 (Y): CB 38.481 38.481 37.579 0.902 RESID 137 (Y): H 7.526 7.526 8.240 -0.714 RESID 138 (A): N 124.484 124.484 121.492 2.992 RESID 138 (A): HA 3.867 3.867 3.977 -0.110 RESID 138 (A): CA 54.520 54.520 52.542 1.978 RESID 138 (A): CB 18.142 18.142 17.193 0.949 RESID 138 (A): H 7.839 7.839 8.038 -0.199 RESID 139 (A): N 119.418 119.418 123.110 -3.692 RESID 139 (A): HA 4.070 4.070 4.206 -0.136 RESID 139 (A): CA 53.304 53.304 55.036 -1.732 RESID 139 (A): CB 18.856 18.856 18.354 0.502 RESID 139 (A): H 7.632 7.632 7.882 -0.250 RESID 140 (W): N 119.411 119.411 117.954 1.457 RESID 140 (W): HA 4.443 4.443 4.320 0.123 RESID 140 (W): C 169.900 169.900 177.668 -7.768 RESID 140 (W): CA 58.403 58.403 61.011 -2.608 RESID 140 (W): CB 30.053 30.053 29.356 0.697 RESID 140 (W): H 7.618 7.618 7.733 -0.115 RESID 141 (V): N 119.003 119.003 116.732 2.271 RESID 141 (V): HA 3.788 3.788 3.657 0.131 RESID 141 (V): C 177.600 177.600 176.433 1.167 RESID 141 (V): CA 62.843 62.843 63.347 -0.504 RESID 141 (V): CB 32.438 32.438 32.067 0.371 RESID 141 (V): H 7.715 7.715 7.333 0.382 RESID 142 (K): N 123.396 123.396 118.951 4.445 RESID 142 (K): HA 4.183 4.183 4.289 -0.106 RESID 142 (K): CA 56.610 56.610 58.482 -1.872 RESID 142 (K): CB 32.952 32.952 33.722 -0.770 RESID 142 (K): H 7.655 7.655 8.244 -0.589 RESID 143 (T): N 114.838 114.838 108.338 6.500 RESID 143 (T): HA 4.262 4.262 4.300 -0.038 RESID 143 (T): CA 61.601 61.601 62.912 -1.311 RESID 143 (T): CB 69.843 69.843 70.112 -0.269 RESID 143 (T): H 7.904 7.904 8.175 -0.271 N HA C CA CB H RESID 3 (S): 4.058 ----- 0.966 -3.033 -0.609 -0.085 RESID 4 (S): -0.259 -0.118 -0.869 -0.449 -0.170 -0.212 RESID 5 (G): -0.552 ----- 2.570 0.485 ----- -0.288 RESID 6 (V): -1.755 -0.118 ----- 1.583 -1.315 0.125 RESID 7 (T): 1.392 -0.121 ----- -0.302 0.246 0.145 RESID 8 (A): -4.675 -0.231 ----- 0.672 -0.596 0.074 RESID 9 (E): -0.004 -0.117 -8.772 0.594 -0.347 0.479 RESID 10 (Q): 1.543 -0.566 -1.059 -0.220 -0.060 0.178 RESID 11 (M): 1.584 -0.378 1.373 -0.918 -1.673 0.411 RESID 12 (Q): 2.220 -0.236 0.601 1.045 -1.755 -0.027 RESID 13 (E): 1.184 -0.072 -8.751 0.992 -0.468 -0.362 RESID 14 (F): -0.663 0.607 1.286 -2.295 -1.172 -0.193 RESID 15 (K): 2.609 2.268 0.359 -0.032 0.543 1.369 RESID 16 (Q): -0.287 0.279 -8.595 1.245 0.759 0.530 RESID 17 (S): -0.410 0.061 -1.904 -0.496 -0.169 0.338 RESID 18 (F): 3.881 -1.119 -0.470 2.937 2.590 0.574 RESID 19 (D): -5.954 0.078 0.202 -0.531 -0.427 0.471 RESID 20 (A): -1.417 -0.030 -9.584 -0.013 -0.489 -0.251 RESID 21 (F): 0.412 -0.366 0.041 1.853 0.397 -0.250 RESID 22 (D): 1.248 -0.480 0.436 -1.638 -5.235 -0.134 RESID 23 (G): 0.860 ----- -0.405 1.435 ----- -1.091 RESID 24 (N): -5.063 -0.006 0.205 -1.955 -3.410 -1.347 RESID 25 (H): -0.598 -0.240 -0.604 -1.191 -0.331 -1.555 RESID 26 (D): -0.559 0.055 ----- -2.029 -0.611 0.286 RESID 27 (G): 6.906 ----- -0.153 0.955 ----- 2.233 RESID 28 (I): 2.650 0.679 2.951 0.063 2.421 0.778 RESID 29 (L): 6.297 0.429 0.872 -0.006 -4.554 0.405 RESID 30 (D): 3.914 -0.149 -1.666 -0.785 -2.786 0.916 RESID 31 (K): -4.311 -0.459 -8.381 1.252 0.649 -0.634 RESID 32 (L): 0.358 0.111 -1.391 -0.594 -0.676 -0.796 RESID 33 (E): 7.591 -0.170 ----- 1.776 1.909 -0.019 RESID 34 (F): -4.482 0.011 0.038 0.382 -1.968 1.104 RESID 35 (R): 1.904 -0.396 0.363 -0.421 -0.190 -1.403 RESID 36 (S): -0.833 -0.193 ----- 0.550 -0.420 -0.315 RESID 37 (C): 1.635 -1.442 ----- -2.553 -1.617 -0.467 RESID 38 (L): -0.269 -0.096 -7.900 1.087 0.163 -0.022 RESID 39 (S): -0.763 -0.424 0.999 0.533 -0.393 0.493 RESID 40 (S): 1.828 0.023 -0.007 1.615 0.330 0.171 RESID 41 (M): -1.434 0.073 0.043 -0.158 0.627 -0.261 RESID 42 (G): 1.950 ----- 0.782 0.856 ----- 0.016 RESID 43 (L): -1.944 -0.414 -1.120 -0.778 0.027 -0.289 RESID 44 (I): -2.478 -0.042 0.149 -0.749 0.788 -0.545 RESID 45 (D): -0.499 -0.082 0.865 1.100 -0.963 0.142 RESID 46 (I): -0.799 -0.296 0.143 1.073 1.182 -0.455 RESID 47 (D): 2.218 -0.163 -0.392 -2.635 -1.264 0.514 RESID 48 (F): 1.711 -0.500 1.644 2.365 0.895 -0.427 RESID 49 (T): -1.679 -0.222 -0.147 0.357 1.594 -0.111 RESID 50 (G): -4.131 ----- ----- 0.588 ----- -1.936 RESID 51 (G): -1.019 ----- ----- -0.045 ----- -0.200 RESID 52 (E): -0.367 -0.187 -1.861 -0.055 1.282 -0.225 RESID 53 (D): 2.400 0.316 -1.562 -4.136 1.759 0.051 RESID 54 (A): 4.377 -0.107 -8.985 0.322 0.186 0.641 RESID 55 (Q): -0.812 -0.008 0.890 0.145 -0.171 0.321 RESID 56 (Y): -1.201 0.080 -0.968 1.241 -0.317 -0.407 RESID 57 (D): 0.972 -0.469 -0.512 -0.304 -0.545 -0.013 RESID 58 (A): -3.073 -0.123 -9.557 -0.166 -0.597 -0.866 RESID 59 (I): 1.107 -0.023 0.164 -0.336 0.848 -0.614 RESID 60 (Y): 0.033 -0.388 0.915 0.537 -0.623 -0.488 RESID 61 (N): 0.216 -0.129 0.374 -0.464 -0.715 -0.129 RESID 62 (N): 2.858 -0.086 ----- 0.020 -0.064 0.047 RESID 63 (V): 2.441 -0.339 ----- 0.978 -0.280 0.467 RESID 64 (T): -7.146 -0.671 1.911 3.055 2.383 -0.495 RESID 65 (K): -6.807 -0.498 0.456 1.830 0.072 -0.475 RESID 66 (G): -0.394 ----- 1.650 -0.233 ----- -0.067 RESID 67 (E): -0.476 -0.296 1.042 1.074 -0.840 -0.578 RESID 68 (N): 1.176 0.011 0.410 -0.145 -2.110 0.261 RESID 69 (G): -2.169 ----- -1.117 -0.857 ----- -1.152 RESID 70 (V): 4.156 -0.681 0.600 1.359 2.049 1.069 RESID 71 (S): 3.471 0.196 -0.826 0.290 0.408 0.954 RESID 72 (F): 3.267 -0.523 -0.970 -1.161 -0.388 0.555 RESID 73 (D): -0.616 -0.510 0.462 0.916 -0.100 -0.686 RESID 74 (N): -0.712 0.121 0.213 -1.796 -1.072 -0.486 RESID 75 (Y): 5.331 -0.332 -1.384 0.214 0.183 0.035 RESID 76 (V): 0.839 -0.972 -1.006 0.176 0.506 0.513 RESID 77 (Q): -1.878 -0.355 -0.607 0.229 -0.669 -1.302 RESID 78 (Y): -0.962 -0.193 -0.094 0.162 -0.222 -0.190 RESID 79 (M): -2.188 -0.189 -8.153 -2.862 -2.239 -0.488 RESID 80 (K): 3.685 -0.304 0.134 0.199 -0.022 0.078 RESID 81 (E): 2.505 -0.388 0.280 0.890 -0.354 -0.553 RESID 82 (K): 0.799 -0.283 ----- 0.890 -0.559 0.387 RESID 83 (N): -0.155 -0.091 1.428 -0.489 0.403 -0.053 RESID 84 (D): 0.053 0.179 ----- -2.261 -0.000 0.170 RESID 85 (E): 4.083 -0.207 ----- 0.489 1.779 -0.744 RESID 86 (N): -1.954 0.033 ----- -1.589 -0.194 0.394 RESID 87 (P): ----- 0.155 ----- -1.777 -0.127 ----- RESID 88 (S): 3.918 ----- ----- -0.039 0.213 -0.405 RESID 89 (P): ----- -0.397 1.358 2.376 1.339 ----- RESID 90 (E): -5.232 0.067 0.032 -0.728 0.174 0.210 RESID 91 (Q): 1.357 -0.321 -0.306 0.046 0.845 -0.473 RESID 92 (L): -1.137 -0.187 0.118 -0.691 -0.540 -0.652 RESID 93 (N): 1.038 0.450 0.595 0.279 0.817 0.218 RESID 94 (E): -0.157 0.027 -0.095 -0.516 0.160 0.018 RESID 95 (I): 0.041 -0.036 1.254 1.238 0.461 0.288 RESID 96 (F): 1.549 0.092 0.206 -2.413 -0.369 -0.252 RESID 97 (S): 1.478 -0.189 0.829 1.108 0.314 0.237 RESID 98 (T): -2.170 -0.103 0.431 -0.470 -0.355 -0.062 RESID 99 (I): 3.368 -0.118 -0.868 -0.324 1.104 -0.194 RESID 100 (A): 1.520 -0.033 ----- 1.181 0.916 0.390 RESID 101 (A): 0.086 0.041 ----- 0.034 0.402 -0.191 RESID 102 (G): -2.549 ----- -0.297 0.194 ----- -0.280 RESID 103 (K): -0.282 -0.295 0.917 1.458 -0.665 0.026 RESID 104 (D): 2.377 -0.084 -0.944 -0.772 -0.406 -0.155 RESID 105 (S): -3.080 -0.397 0.781 0.334 -0.943 -0.104 RESID 106 (I): -4.980 0.279 ----- -0.766 -0.512 -0.753 RESID 107 (T): ----- 0.213 ----- -0.445 0.654 ----- RESID 108 (E): -1.120 -0.150 ----- 0.350 0.399 0.274 RESID 109 (T): 1.336 0.000 ----- 0.649 0.125 -0.217 RESID 110 (D): 1.171 -0.312 ----- 1.191 0.039 -0.066 RESID 111 (M): -2.306 -0.241 ----- 0.673 1.629 -0.554 RESID 112 (Q): 1.281 0.014 ----- 0.530 1.201 -0.251 RESID 113 (K): 2.599 -0.015 ----- 0.862 0.391 0.487 RESID 114 (A): 0.822 0.034 -0.630 0.061 0.954 -0.275 RESID 115 (G): 23.786 ----- 0.635 -0.189 ----- 0.162 RESID 116 (M): 0.497 -0.356 0.190 1.610 -0.038 0.026 RESID 117 (S): 1.534 -0.287 -0.519 -0.292 0.826 0.089 RESID 118 (A): -3.669 -0.029 -9.033 0.080 -0.557 -0.088 RESID 119 (E): -0.033 -0.080 -9.682 0.465 0.298 -0.251 RESID 120 (Q): 2.616 -0.285 -0.623 0.582 -0.241 -0.018 RESID 121 (I): -0.295 -0.201 ----- 0.444 0.368 -0.092 RESID 122 (E): 1.125 -0.250 0.129 0.864 0.015 -0.590 RESID 123 (Y): -0.603 -0.132 0.284 0.249 -0.456 -0.078 RESID 124 (V): 2.350 -0.281 -6.772 -0.058 -0.030 -0.339 RESID 125 (K): 0.792 -0.653 ----- 1.050 0.141 0.059 RESID 126 (A): -1.729 -0.091 0.540 -0.570 0.144 0.001 RESID 127 (N): -2.687 0.026 -1.543 0.402 1.118 -0.363 RESID 128 (L): 0.049 -0.112 ----- 0.943 0.242 -0.064 RESID 129 (P): ----- -0.177 1.132 0.250 -0.789 ----- RESID 130 (Q): 0.860 -0.253 ----- -0.161 0.816 -0.027 RESID 131 (K): -1.662 -0.380 -0.860 1.619 1.262 -0.420 RESID 132 (G): 10.897 ----- ----- ----- ----- -0.765 RESID 133 (D): ----- ----- ----- 0.566 0.508 ----- RESID 134 (G): 1.052 ----- ----- 0.340 ----- -0.103 RESID 135 (Y): ----- -0.638 1.244 1.422 -0.619 ----- RESID 136 (D): -1.905 -0.371 -1.786 -0.658 -0.670 0.280 RESID 137 (Y): -0.890 -0.137 0.208 -0.257 0.902 -0.714 RESID 138 (A): 2.992 -0.110 ----- 1.978 0.949 -0.199 RESID 139 (A): -3.692 -0.136 ----- -1.732 0.502 -0.250 RESID 140 (W): 1.457 0.123 -7.768 -2.608 0.697 -0.115 RESID 141 (V): 2.271 0.131 1.167 -0.504 0.371 0.382 RESID 142 (K): 4.445 -0.106 ----- -1.872 -0.770 -0.589 RESID 143 (T): 6.500 -0.038 ----- -1.311 -0.269 -0.271 DATA CS_STAT_INFO N RMS: 3.491 ppm Count: 135 Average Difference: -0.540 +/- 3.461 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 145 Average Difference: 0.113 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 3.213 ppm Count: 104 Average Difference: 0.938 +/- 3.088 ppm DATA CS_STAT_INFO CA RMS: 1.213 ppm Count: 141 Average Difference: -0.044 +/- 1.217 ppm DATA CS_STAT_INFO CB RMS: 1.146 ppm Count: 129 Average Difference: 0.045 +/- 1.149 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 135 Average Difference: 0.097 +/- 0.553 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 175.096 3.804 RESID 2 (S): CA 57.200 57.200 59.642 -2.442 RESID 3 (S): N 121.400 121.400 118.272 3.128 RESID 3 (S): C 174.700 174.700 173.688 1.012 RESID 3 (S): CA 54.500 54.500 57.570 -3.070 RESID 3 (S): CB 63.800 63.800 63.283 0.517 RESID 3 (S): H 7.600 7.600 8.395 -0.795 RESID 4 (S): N 118.232 118.232 124.147 -5.915 RESID 4 (S): HA 4.352 4.352 4.435 -0.083 RESID 4 (S): C 175.000 175.000 174.881 0.119 RESID 4 (S): CA 58.739 58.739 59.397 -0.658 RESID 4 (S): CB 63.735 63.735 63.333 0.402 RESID 4 (S): H 8.245 8.245 8.678 -0.433 RESID 5 (G): N 111.015 111.015 113.490 -2.475 RESID 5 (G): C 175.900 175.900 173.215 2.685 RESID 5 (G): CA 45.178 45.178 45.014 0.164 RESID 5 (G): H 8.282 8.282 8.652 -0.370 RESID 6 (V): N 119.582 119.582 122.992 -3.410 RESID 6 (V): HA 4.336 4.336 4.484 -0.148 RESID 6 (V): CA 61.360 61.360 60.752 0.608 RESID 6 (V): CB 33.324 33.324 33.468 -0.144 RESID 6 (V): H 7.829 7.829 7.560 0.269 RESID 7 (T): N 118.152 118.152 120.085 -1.933 RESID 7 (T): HA 4.319 4.319 4.637 -0.318 RESID 7 (T): CA 61.162 61.162 59.960 1.202 RESID 7 (T): CB 71.098 71.098 71.004 0.094 RESID 7 (T): H 8.366 8.366 8.184 0.182 RESID 8 (A): N 124.443 124.443 124.701 -0.258 RESID 8 (A): HA 4.013 4.013 4.273 -0.260 RESID 8 (A): CA 55.321 55.321 55.198 0.123 RESID 8 (A): CB 17.954 17.954 18.942 -0.988 RESID 8 (A): H 8.796 8.796 8.735 0.061 RESID 9 (E): N 118.606 118.606 118.018 0.588 RESID 9 (E): HA 3.922 3.922 3.968 -0.046 RESID 9 (E): C 169.300 169.300 179.035 -9.735 RESID 9 (E): CA 60.093 60.093 59.711 0.382 RESID 9 (E): CB 28.933 28.933 28.986 -0.053 RESID 9 (E): H 8.646 8.646 8.337 0.309 RESID 10 (Q): N 121.225 121.225 119.341 1.884 RESID 10 (Q): HA 3.693 3.693 4.225 -0.532 RESID 10 (Q): C 177.800 177.800 178.488 -0.688 RESID 10 (Q): CA 58.328 58.328 59.017 -0.689 RESID 10 (Q): CB 28.672 28.672 28.369 0.303 RESID 10 (Q): H 7.685 7.685 7.768 -0.083 RESID 11 (M): N 118.608 118.608 115.985 2.623 RESID 11 (M): HA 4.312 4.312 4.468 -0.156 RESID 11 (M): C 178.800 178.800 177.436 1.364 RESID 11 (M): CA 57.764 57.764 58.561 -0.797 RESID 11 (M): CB 30.911 30.911 32.638 -1.727 RESID 11 (M): H 8.346 8.346 7.995 0.351 RESID 12 (Q): N 118.886 118.886 115.902 2.984 RESID 12 (Q): HA 4.054 4.054 4.202 -0.148 RESID 12 (Q): C 178.500 178.500 177.514 0.986 RESID 12 (Q): CA 58.776 58.776 57.293 1.483 RESID 12 (Q): CB 28.168 28.168 29.346 -1.178 RESID 12 (Q): H 7.737 7.737 7.718 0.019 RESID 13 (E): N 121.503 121.503 121.248 0.255 RESID 13 (E): HA 4.057 4.057 4.089 -0.032 RESID 13 (E): C 170.100 170.100 178.852 -8.752 RESID 13 (E): CA 59.477 59.477 59.431 0.046 RESID 13 (E): CB 29.118 29.118 30.069 -0.951 RESID 13 (E): H 7.614 7.614 7.983 -0.369 RESID 14 (F): N 119.656 119.656 118.918 0.738 RESID 14 (F): HA 5.120 5.120 4.899 0.221 RESID 14 (F): C 178.400 178.400 177.531 0.869 RESID 14 (F): CA 57.878 57.878 59.279 -1.401 RESID 14 (F): CB 37.830 37.830 39.114 -1.284 RESID 14 (F): H 8.661 8.661 8.919 -0.258 RESID 15 (K): N 121.752 121.752 118.735 3.017 RESID 15 (K): HA 4.030 4.030 3.305 0.725 RESID 15 (K): C 177.600 177.600 177.400 0.200 RESID 15 (K): CA 59.095 59.095 58.334 0.761 RESID 15 (K): CB 32.008 32.008 31.603 0.405 RESID 15 (K): H 8.620 8.620 7.283 1.337 RESID 16 (Q): N 117.648 117.648 118.140 -0.492 RESID 16 (Q): HA 4.132 4.132 4.003 0.129 RESID 16 (Q): C 169.500 169.500 177.838 -8.338 RESID 16 (Q): CA 59.172 59.172 58.033 1.139 RESID 16 (Q): CB 28.548 28.548 29.182 -0.634 RESID 16 (Q): H 7.994 7.994 7.500 0.494 RESID 17 (S): N 115.990 115.990 117.419 -1.429 RESID 17 (S): HA 4.353 4.353 4.296 0.057 RESID 17 (S): C 175.100 175.100 177.141 -2.041 RESID 17 (S): CA 61.404 61.404 61.732 -0.328 RESID 17 (S): CB 62.851 62.851 63.036 -0.185 RESID 17 (S): H 8.238 8.238 8.353 -0.115 RESID 18 (F): N 124.236 124.236 119.369 4.867 RESID 18 (F): HA 3.626 3.626 5.077 -1.451 RESID 18 (F): C 177.400 177.400 177.559 -0.159 RESID 18 (F): CA 62.408 62.408 58.540 3.868 RESID 18 (F): CB 40.164 40.164 39.078 1.086 RESID 18 (F): H 8.605 8.605 8.324 0.281 RESID 19 (D): N 116.393 116.393 123.468 -7.075 RESID 19 (D): HA 4.297 4.297 3.940 0.357 RESID 19 (D): C 178.900 178.900 178.239 0.661 RESID 19 (D): CA 57.151 57.151 57.374 -0.223 RESID 19 (D): CB 40.100 40.100 40.222 -0.122 RESID 19 (D): H 8.539 8.539 7.177 1.362 RESID 20 (A): N 121.291 121.291 121.916 -0.625 RESID 20 (A): HA 3.865 3.865 3.898 -0.033 RESID 20 (A): C 169.300 169.300 178.507 -9.207 RESID 20 (A): CA 54.443 54.443 54.407 0.036 RESID 20 (A): CB 17.830 17.830 18.287 -0.457 RESID 20 (A): H 7.600 7.600 7.925 -0.325 RESID 21 (F): N 114.007 114.007 114.040 -0.033 RESID 21 (F): HA 4.287 4.287 4.743 -0.456 RESID 21 (F): C 175.000 175.000 174.981 0.019 RESID 21 (F): CA 59.469 59.469 57.918 1.551 RESID 21 (F): CB 39.508 39.508 39.868 -0.360 RESID 21 (F): H 7.308 7.308 7.680 -0.372 RESID 22 (D): N 122.514 122.514 120.399 2.115 RESID 22 (D): HA 4.402 4.402 4.992 -0.590 RESID 22 (D): C 177.500 177.500 176.810 0.690 RESID 22 (D): CA 52.146 52.146 52.694 -0.548 RESID 22 (D): CB 38.170 38.170 44.137 -5.967 RESID 22 (D): H 7.356 7.356 7.706 -0.350 RESID 23 (G): N 111.760 111.760 109.136 2.624 RESID 23 (G): C 174.300 174.300 174.569 -0.269 RESID 23 (G): CA 47.327 47.327 46.061 1.266 RESID 23 (G): H 7.578 7.578 8.721 -1.143 RESID 24 (N): N 113.459 113.459 119.210 -5.751 RESID 24 (N): HA 4.578 4.578 4.569 0.009 RESID 24 (N): C 175.100 175.100 175.093 0.007 RESID 24 (N): CA 50.900 50.900 52.724 -1.824 RESID 24 (N): CB 36.737 36.737 39.951 -3.214 RESID 24 (N): H 7.506 7.506 8.548 -1.042 RESID 25 (H): N 115.226 115.226 114.442 0.784 RESID 25 (H): HA 4.194 4.194 4.280 -0.086 RESID 25 (H): C 174.100 174.100 174.972 -0.872 RESID 25 (H): CA 56.193 56.193 57.396 -1.203 RESID 25 (H): CB 26.312 26.312 26.789 -0.477 RESID 25 (H): H 7.567 7.567 9.347 -1.780 RESID 26 (D): N 118.449 118.449 118.675 -0.226 RESID 26 (D): HA 4.650 4.650 4.623 0.027 RESID 26 (D): CA 53.145 53.145 54.531 -1.386 RESID 26 (D): CB 40.831 40.831 40.694 0.137 RESID 26 (D): H 8.209 8.209 8.365 -0.156 RESID 27 (G): N 113.412 113.412 107.064 6.348 RESID 27 (G): C 172.600 172.600 173.152 -0.552 RESID 27 (G): CA 45.746 45.746 44.669 1.077 RESID 27 (G): H 10.418 10.418 8.719 1.699 RESID 28 (I): N 117.354 117.354 115.347 2.007 RESID 28 (I): HA 4.773 4.773 4.707 0.066 RESID 28 (I): C 175.500 175.500 173.008 2.492 RESID 28 (I): CA 58.674 58.674 58.890 -0.216 RESID 28 (I): CB 42.992 42.992 41.505 1.487 RESID 28 (I): H 7.656 7.656 7.187 0.469 RESID 29 (L): N 126.371 126.371 121.967 4.404 RESID 29 (L): HA 5.405 5.405 4.762 0.643 RESID 29 (L): C 176.000 176.000 174.796 1.204 RESID 29 (L): CA 52.435 52.435 52.735 -0.300 RESID 29 (L): CB 41.776 41.776 46.498 -4.722 RESID 29 (L): H 8.920 8.920 8.484 0.436 RESID 30 (D): N 125.973 125.973 123.025 2.948 RESID 30 (D): HA 4.658 4.658 4.834 -0.176 RESID 30 (D): C 174.700 174.700 176.851 -2.151 RESID 30 (D): CA 52.633 52.633 53.785 -1.152 RESID 30 (D): CB 40.606 40.606 43.288 -2.682 RESID 30 (D): H 9.230 9.230 8.699 0.531 RESID 31 (K): N 116.128 116.128 122.390 -6.262 RESID 31 (K): HA 3.583 3.583 3.390 0.193 RESID 31 (K): C 170.100 170.100 178.447 -8.347 RESID 31 (K): CA 60.769 60.769 59.176 1.593 RESID 31 (K): CB 33.070 33.070 32.080 0.990 RESID 31 (K): H 8.140 8.140 8.491 -0.351 RESID 32 (L): N 120.781 120.781 118.039 2.742 RESID 32 (L): HA 4.126 4.126 4.039 0.087 RESID 32 (L): C 177.500 177.500 178.986 -1.486 RESID 32 (L): CA 57.668 57.668 57.535 0.133 RESID 32 (L): CB 41.405 41.405 42.038 -0.633 RESID 32 (L): H 8.005 8.005 8.675 -0.670 RESID 33 (E): N 124.356 124.356 116.785 7.571 RESID 33 (E): HA 4.113 4.113 4.216 -0.103 RESID 33 (E): CA 59.037 59.037 57.183 1.854 RESID 33 (E): CB 31.189 31.189 29.035 2.154 RESID 33 (E): H 8.790 8.790 7.966 0.824 RESID 34 (F): N 118.327 118.327 122.419 -4.092 RESID 34 (F): HA 4.300 4.300 4.247 0.053 RESID 34 (F): C 176.500 176.500 176.667 -0.167 RESID 34 (F): CA 59.766 59.766 59.554 0.211 RESID 34 (F): CB 36.975 36.975 39.208 -2.233 RESID 34 (F): H 9.487 9.487 8.571 0.916 RESID 35 (R): N 121.806 121.806 119.573 2.233 RESID 35 (R): HA 3.118 3.118 3.039 0.079 RESID 35 (R): C 178.700 178.700 177.455 1.245 RESID 35 (R): CA 59.739 59.739 60.343 -0.605 RESID 35 (R): CB 29.600 29.600 29.259 0.341 RESID 35 (R): H 7.099 7.099 8.041 -0.942 RESID 36 (S): N 115.789 115.789 116.014 -0.225 RESID 36 (S): HA 3.957 3.957 4.107 -0.150 RESID 36 (S): CA 61.673 61.673 60.833 0.840 RESID 36 (S): CB 62.650 62.650 62.977 -0.327 RESID 36 (S): H 7.690 7.690 7.503 0.187 RESID 37 (C): N 123.683 123.683 122.006 1.677 RESID 37 (C): HA 2.067 2.067 2.951 -0.884 RESID 37 (C): CA 61.148 61.148 63.329 -2.181 RESID 37 (C): CB 26.027 26.027 27.403 -1.376 RESID 37 (C): H 7.528 7.528 8.060 -0.532 RESID 38 (L): N 117.642 117.642 119.242 -1.600 RESID 38 (L): HA 3.701 3.701 3.592 0.109 RESID 38 (L): C 170.300 170.300 178.735 -8.435 RESID 38 (L): CA 58.198 58.198 58.002 0.196 RESID 38 (L): CB 41.143 41.143 41.185 -0.042 RESID 38 (L): H 7.901 7.901 8.201 -0.300 RESID 39 (S): N 115.268 115.268 114.556 0.712 RESID 39 (S): HA 4.118 4.118 4.132 -0.014 RESID 39 (S): C 178.300 178.300 177.099 1.201 RESID 39 (S): CA 61.488 61.488 61.686 -0.198 RESID 39 (S): CB 62.551 62.551 62.784 -0.233 RESID 39 (S): H 8.344 8.344 8.438 -0.094 RESID 40 (S): N 119.842 119.842 118.824 1.018 RESID 40 (S): HA 4.253 4.253 4.295 -0.042 RESID 40 (S): C 175.800 175.800 175.802 -0.002 RESID 40 (S): CA 61.687 61.687 60.507 1.180 RESID 40 (S): CB 63.050 63.050 63.003 0.047 RESID 40 (S): H 7.900 7.900 7.890 0.010 RESID 41 (M): N 117.799 117.799 118.212 -0.413 RESID 41 (M): HA 4.427 4.427 4.475 -0.048 RESID 41 (M): C 176.200 176.200 176.432 -0.232 RESID 41 (M): CA 56.154 56.154 55.977 0.177 RESID 41 (M): CB 34.320 34.320 33.407 0.913 RESID 41 (M): H 7.364 7.364 7.693 -0.329 RESID 42 (G): N 107.942 107.942 107.717 0.225 RESID 42 (G): C 175.100 175.100 174.692 0.408 RESID 42 (G): CA 46.107 46.107 45.826 0.281 RESID 42 (G): H 7.741 7.741 7.674 0.067 RESID 43 (L): N 118.548 118.548 119.400 -0.852 RESID 43 (L): HA 4.192 4.192 4.603 -0.411 RESID 43 (L): C 176.200 176.200 175.648 0.552 RESID 43 (L): CA 55.772 55.772 54.491 1.281 RESID 43 (L): CB 43.192 43.192 43.477 -0.285 RESID 43 (L): H 7.721 7.721 8.133 -0.412 RESID 44 (I): N 112.479 112.479 118.268 -5.789 RESID 44 (I): HA 4.327 4.327 3.941 0.386 RESID 44 (I): C 174.200 174.200 175.259 -1.059 RESID 44 (I): CA 58.969 58.969 61.119 -2.150 RESID 44 (I): CB 41.218 41.218 39.423 1.795 RESID 44 (I): H 7.024 7.024 7.609 -0.585 RESID 45 (D): N 123.389 123.389 122.169 1.220 RESID 45 (D): HA 4.513 4.513 4.866 -0.353 RESID 45 (D): C 176.000 176.000 176.459 -0.459 RESID 45 (D): CA 54.284 54.284 52.475 1.809 RESID 45 (D): CB 41.201 41.201 43.421 -2.220 RESID 45 (D): H 8.424 8.424 8.629 -0.205 RESID 46 (I): N 121.098 121.098 116.930 4.168 RESID 46 (I): HA 3.875 3.875 4.223 -0.348 RESID 46 (I): C 175.500 175.500 175.246 0.254 RESID 46 (I): CA 61.644 61.644 61.505 0.139 RESID 46 (I): CB 38.912 38.912 36.495 2.417 RESID 46 (I): H 7.972 7.972 8.322 -0.350 RESID 47 (D): N 123.479 123.479 122.208 1.271 RESID 47 (D): HA 4.530 4.530 4.690 -0.160 RESID 47 (D): C 176.000 176.000 176.058 -0.058 RESID 47 (D): CA 53.801 53.801 55.635 -1.834 RESID 47 (D): CB 41.216 41.216 40.965 0.251 RESID 47 (D): H 8.138 8.138 8.131 0.007 RESID 48 (F): N 122.260 122.260 121.320 0.940 RESID 48 (F): HA 4.534 4.534 4.404 0.130 RESID 48 (F): C 176.400 176.400 175.528 0.872 RESID 48 (F): CA 58.067 58.067 57.885 0.182 RESID 48 (F): CB 39.188 39.188 39.773 -0.585 RESID 48 (F): H 8.174 8.174 7.746 0.428 RESID 49 (T): N 115.040 115.040 116.480 -1.440 RESID 49 (T): HA 4.188 4.188 4.179 0.009 RESID 49 (T): C 175.500 175.500 175.080 0.420 RESID 49 (T): CA 62.578 62.578 62.804 -0.226 RESID 49 (T): CB 69.866 69.866 68.122 1.744 RESID 49 (T): H 8.251 8.251 7.572 0.679 RESID 50 (G): N 111.084 111.084 116.075 -4.991 RESID 50 (G): CA 45.502 45.502 44.803 0.699 RESID 50 (G): H 7.848 7.848 9.800 -1.952 RESID 51 (G): N 109.185 109.185 108.637 0.548 RESID 51 (G): CA 45.027 45.027 44.660 0.367 RESID 51 (G): H 8.053 8.053 8.072 -0.019 RESID 52 (E): N 121.293 121.293 118.963 2.330 RESID 52 (E): HA 4.180 4.180 3.872 0.308 RESID 52 (E): C 176.300 176.300 176.619 -0.319 RESID 52 (E): CA 56.886 56.886 57.230 -0.344 RESID 52 (E): CB 30.180 30.180 28.016 2.164 RESID 52 (E): H 8.283 8.283 7.681 0.602 RESID 53 (D): N 123.950 123.950 120.930 3.020 RESID 53 (D): HA 4.619 4.619 4.697 -0.078 RESID 53 (D): C 176.200 176.200 175.825 0.375 RESID 53 (D): CA 54.205 54.205 55.829 -1.624 RESID 53 (D): CB 41.734 41.734 39.534 2.200 RESID 53 (D): H 8.653 8.653 8.720 -0.067 RESID 54 (A): N 125.053 125.053 121.321 3.732 RESID 54 (A): HA 4.090 4.090 4.155 -0.065 RESID 54 (A): C 170.500 170.500 179.197 -8.697 RESID 54 (A): CA 55.025 55.025 54.197 0.828 RESID 54 (A): CB 18.681 18.681 18.928 -0.247 RESID 54 (A): H 8.274 8.274 7.891 0.383 RESID 55 (Q): N 119.004 119.004 118.913 0.091 RESID 55 (Q): HA 4.059 4.059 4.134 -0.075 RESID 55 (Q): C 178.700 178.700 178.222 0.478 RESID 55 (Q): CA 58.824 58.824 58.555 0.269 RESID 55 (Q): CB 28.216 28.216 28.625 -0.409 RESID 55 (Q): H 8.223 8.223 8.208 0.015 RESID 56 (Y): N 120.546 120.546 119.454 1.092 RESID 56 (Y): HA 4.151 4.151 4.184 -0.033 RESID 56 (Y): C 176.600 176.600 177.045 -0.445 RESID 56 (Y): CA 60.802 60.802 59.804 0.998 RESID 56 (Y): CB 37.560 37.560 37.736 -0.176 RESID 56 (Y): H 8.210 8.210 9.316 -1.106 RESID 57 (D): N 119.988 119.988 121.625 -1.637 RESID 57 (D): HA 3.835 3.835 3.676 0.159 RESID 57 (D): C 178.100 178.100 177.678 0.422 RESID 57 (D): CA 58.013 58.013 57.347 0.666 RESID 57 (D): CB 40.070 40.070 40.472 -0.402 RESID 57 (D): H 8.399 8.399 7.340 1.059 RESID 58 (A): N 120.051 120.051 121.097 -1.046 RESID 58 (A): HA 4.055 4.055 4.050 0.005 RESID 58 (A): C 170.300 170.300 179.853 -9.553 RESID 58 (A): CA 55.069 55.069 55.183 -0.114 RESID 58 (A): CB 17.960 17.960 18.316 -0.356 RESID 58 (A): H 7.311 7.311 7.844 -0.533 RESID 59 (I): N 120.713 120.713 118.285 2.428 RESID 59 (I): HA 3.673 3.673 3.777 -0.104 RESID 59 (I): C 177.900 177.900 177.768 0.132 RESID 59 (I): CA 65.433 65.433 64.751 0.682 RESID 59 (I): CB 38.891 38.891 38.079 0.812 RESID 59 (I): H 7.491 7.491 7.119 0.372 RESID 60 (Y): N 120.054 120.054 121.014 -0.960 RESID 60 (Y): HA 3.616 3.616 3.971 -0.355 RESID 60 (Y): C 178.300 178.300 177.561 0.739 RESID 60 (Y): CA 62.789 62.789 62.827 -0.038 RESID 60 (Y): CB 37.908 37.908 38.720 -0.812 RESID 60 (Y): H 8.579 8.579 8.910 -0.331 RESID 61 (N): N 118.196 118.196 115.911 2.285 RESID 61 (N): HA 4.069 4.069 4.501 -0.432 RESID 61 (N): C 177.400 177.400 176.561 0.839 RESID 61 (N): CA 56.137 56.137 55.869 0.268 RESID 61 (N): CB 37.892 37.892 38.139 -0.247 RESID 61 (N): H 8.423 8.423 8.813 -0.390 RESID 62 (N): N 119.601 119.601 116.983 2.618 RESID 62 (N): HA 4.386 4.386 4.621 -0.235 RESID 62 (N): CA 55.792 55.792 55.093 0.699 RESID 62 (N): CB 38.785 38.785 39.280 -0.495 RESID 62 (N): H 7.842 7.842 7.571 0.271 RESID 63 (V): N 119.736 119.736 114.814 4.922 RESID 63 (V): HA 3.578 3.578 3.985 -0.407 RESID 63 (V): CA 65.435 65.435 64.410 1.025 RESID 63 (V): CB 31.940 31.940 32.224 -0.284 RESID 63 (V): H 8.236 8.236 7.470 0.766 RESID 64 (T): N 106.873 106.873 112.550 -5.677 RESID 64 (T): HA 3.741 3.741 4.727 -0.986 RESID 64 (T): C 176.700 176.700 175.556 1.144 RESID 64 (T): CA 63.553 63.553 60.534 3.019 RESID 64 (T): CB 69.964 69.964 70.135 -0.171 RESID 64 (T): H 7.489 7.489 7.852 -0.363 RESID 65 (K): N 117.048 117.048 127.245 -10.197 RESID 65 (K): HA 3.834 3.834 4.091 -0.257 RESID 65 (K): C 176.900 176.900 176.891 0.009 RESID 65 (K): CA 57.080 57.080 55.480 1.600 RESID 65 (K): CB 30.114 30.114 29.515 0.600 RESID 65 (K): H 7.486 7.486 8.787 -1.301 RESID 66 (G): N 105.864 105.864 108.377 -2.513 RESID 66 (G): C 175.300 175.300 173.758 1.542 RESID 66 (G): CA 45.113 45.113 45.838 -0.725 RESID 66 (G): H 7.916 7.916 8.614 -0.698 RESID 67 (E): N 120.432 120.432 119.392 1.040 RESID 67 (E): HA 4.199 4.199 4.571 -0.372 RESID 67 (E): C 175.900 175.900 174.717 1.183 RESID 67 (E): CA 56.148 56.148 54.641 1.507 RESID 67 (E): CB 30.096 30.096 33.081 -2.986 RESID 67 (E): H 7.497 7.497 8.112 -0.615 RESID 68 (N): N 119.053 119.053 117.949 1.104 RESID 68 (N): HA 4.684 4.684 4.927 -0.243 RESID 68 (N): C 174.600 174.600 174.160 0.440 RESID 68 (N): CA 53.020 53.020 53.269 -0.249 RESID 68 (N): CB 37.355 37.355 40.198 -2.843 RESID 68 (N): H 8.575 8.575 8.520 0.055 RESID 69 (G): N 110.097 110.097 111.242 -1.145 RESID 69 (G): C 171.800 171.800 174.107 -2.307 RESID 69 (G): CA 43.903 43.903 44.715 -0.812 RESID 69 (G): H 7.195 7.195 8.600 -1.405 RESID 70 (V): N 121.816 121.816 119.593 2.223 RESID 70 (V): HA 3.542 3.542 4.199 -0.657 RESID 70 (V): C 175.200 175.200 174.647 0.553 RESID 70 (V): CA 62.807 62.807 60.656 2.151 RESID 70 (V): CB 32.625 32.625 29.660 2.965 RESID 70 (V): H 9.166 9.166 8.127 1.039 RESID 71 (S): N 124.469 124.469 121.886 2.583 RESID 71 (S): HA 4.719 4.719 4.730 -0.011 RESID 71 (S): C 174.700 174.700 175.660 -0.960 RESID 71 (S): CA 56.645 56.645 56.352 0.293 RESID 71 (S): CB 65.072 65.072 65.749 -0.677 RESID 71 (S): H 8.748 8.748 7.616 1.132 RESID 72 (F): N 123.011 123.011 119.538 3.473 RESID 72 (F): HA 3.637 3.637 4.297 -0.660 RESID 72 (F): C 176.800 176.800 177.652 -0.852 RESID 72 (F): CA 61.722 61.722 62.128 -0.406 RESID 72 (F): CB 38.009 38.009 38.539 -0.530 RESID 72 (F): H 9.167 9.167 8.816 0.351 RESID 73 (D): N 116.787 116.787 117.091 -0.304 RESID 73 (D): HA 3.941 3.941 4.423 -0.482 RESID 73 (D): C 178.900 178.900 177.983 0.917 RESID 73 (D): CA 57.564 57.564 55.940 1.624 RESID 73 (D): CB 40.400 40.400 40.389 0.011 RESID 73 (D): H 8.256 8.256 8.162 0.094 RESID 74 (N): N 119.445 119.445 119.242 0.203 RESID 74 (N): HA 4.452 4.452 4.354 0.098 RESID 74 (N): C 177.600 177.600 177.528 0.072 RESID 74 (N): CA 55.282 55.282 56.173 -0.891 RESID 74 (N): CB 37.071 37.071 38.549 -1.478 RESID 74 (N): H 7.566 7.566 7.728 -0.162 RESID 75 (Y): N 125.730 125.730 121.551 4.179 RESID 75 (Y): HA 3.835 3.835 3.988 -0.153 RESID 75 (Y): C 176.200 176.200 177.361 -1.161 RESID 75 (Y): CA 62.040 62.040 61.896 0.144 RESID 75 (Y): CB 38.956 38.956 38.498 0.458 RESID 75 (Y): H 8.566 8.566 8.440 0.126 RESID 76 (V): N 119.563 119.563 118.498 1.065 RESID 76 (V): HA 2.514 2.514 3.590 -1.076 RESID 76 (V): C 177.100 177.100 178.054 -0.954 RESID 76 (V): CA 66.698 66.698 65.762 0.936 RESID 76 (V): CB 31.477 31.477 31.106 0.371 RESID 76 (V): H 8.183 8.183 7.787 0.396 RESID 77 (Q): N 116.604 116.604 119.249 -2.645 RESID 77 (Q): HA 3.666 3.666 4.304 -0.638 RESID 77 (Q): C 177.700 177.700 176.979 0.721 RESID 77 (Q): CA 58.942 58.942 57.325 1.617 RESID 77 (Q): CB 28.026 28.026 28.516 -0.490 RESID 77 (Q): H 7.252 7.252 8.054 -0.802 RESID 78 (Y): N 119.637 119.637 120.143 -0.506 RESID 78 (Y): HA 4.089 4.089 4.315 -0.226 RESID 78 (Y): C 177.300 177.300 176.968 0.332 RESID 78 (Y): CA 61.104 61.104 60.523 0.581 RESID 78 (Y): CB 38.676 38.676 39.183 -0.507 RESID 78 (Y): H 7.546 7.546 7.773 -0.227 RESID 79 (M): N 117.108 117.108 119.077 -1.969 RESID 79 (M): HA 3.733 3.733 4.143 -0.410 RESID 79 (M): C 169.500 169.500 177.828 -8.328 RESID 79 (M): CA 55.881 55.881 56.711 -0.830 RESID 79 (M): CB 31.061 31.061 32.867 -1.806 RESID 79 (M): H 8.167 8.167 8.392 -0.225 RESID 80 (K): N 120.568 120.568 119.138 1.430 RESID 80 (K): HA 3.958 3.958 4.030 -0.072 RESID 80 (K): C 178.100 178.100 179.016 -0.916 RESID 80 (K): CA 58.844 58.844 59.391 -0.547 RESID 80 (K): CB 32.027 32.027 32.099 -0.072 RESID 80 (K): H 8.287 8.287 8.218 0.069 RESID 81 (E): N 119.434 119.434 119.268 0.166 RESID 81 (E): HA 3.987 3.987 4.100 -0.113 RESID 81 (E): C 178.400 178.400 178.778 -0.378 RESID 81 (E): CA 58.205 58.205 58.769 -0.564 RESID 81 (E): CB 29.297 29.297 28.928 0.369 RESID 81 (E): H 7.466 7.466 8.077 -0.611 RESID 82 (K): N 119.075 119.075 118.066 1.009 RESID 82 (K): HA 3.944 3.944 4.134 -0.190 RESID 82 (K): CA 56.567 56.567 58.077 -1.510 RESID 82 (K): CB 31.055 31.055 31.836 -0.781 RESID 82 (K): H 7.665 7.665 7.450 0.215 RESID 83 (N): N 118.984 118.984 118.526 0.458 RESID 83 (N): HA 4.533 4.533 4.487 0.046 RESID 83 (N): C 177.400 177.400 176.979 0.421 RESID 83 (N): CA 54.286 54.286 56.209 -1.923 RESID 83 (N): CB 39.094 39.094 38.705 0.389 RESID 83 (N): H 7.873 7.873 8.110 -0.237 RESID 84 (D): N 121.016 121.016 116.879 4.137 RESID 84 (D): HA 4.482 4.482 4.671 -0.189 RESID 84 (D): CA 54.956 54.956 54.953 0.003 RESID 84 (D): CB 40.994 40.994 40.627 0.367 RESID 84 (D): H 7.934 7.934 7.742 0.192 RESID 85 (E): N 120.466 120.466 117.741 2.725 RESID 85 (E): HA 4.107 4.107 4.322 -0.215 RESID 85 (E): CA 56.722 56.722 56.410 0.312 RESID 85 (E): CB 30.231 30.231 29.769 0.462 RESID 85 (E): H 7.866 7.866 7.441 0.425 RESID 86 (N): N 120.117 120.117 119.320 0.797 RESID 86 (N): HA 4.752 4.752 4.975 -0.223 RESID 86 (N): CA 51.239 51.239 51.891 -0.652 RESID 86 (N): CB 38.680 38.680 38.814 -0.134 RESID 86 (N): H 8.025 8.025 7.397 0.628 RESID 87 (P): HA 4.358 4.358 4.331 0.027 RESID 87 (P): CA 62.726 62.726 63.839 -1.113 RESID 87 (P): CB 31.865 31.865 32.006 -0.141 RESID 88 (S): N 117.728 117.728 121.944 -4.216 RESID 88 (S): CA 56.104 56.104 56.091 0.013 RESID 88 (S): CB 63.529 63.529 62.244 1.285 RESID 88 (S): H 8.127 8.127 8.296 -0.169 RESID 89 (P): HA 4.118 4.118 4.403 -0.285 RESID 89 (P): C 178.100 178.100 176.790 1.310 RESID 89 (P): CA 65.267 65.267 63.122 2.145 RESID 89 (P): CB 31.768 31.768 29.746 2.022 RESID 90 (E): N 118.598 118.598 121.130 -2.532 RESID 90 (E): HA 4.013 4.013 3.969 0.044 RESID 90 (E): C 178.500 178.500 178.210 0.290 RESID 90 (E): CA 59.204 59.204 59.708 -0.504 RESID 90 (E): CB 29.188 29.188 28.894 0.294 RESID 90 (E): H 8.457 8.457 8.718 -0.261 RESID 91 (Q): N 120.629 120.629 119.334 1.295 RESID 91 (Q): HA 4.060 4.060 4.086 -0.026 RESID 91 (Q): C 178.200 178.200 177.868 0.332 RESID 91 (Q): CA 57.928 57.928 57.736 0.192 RESID 91 (Q): CB 28.938 28.938 28.015 0.923 RESID 91 (Q): H 7.823 7.823 8.230 -0.407 RESID 92 (L): N 120.262 120.262 122.163 -1.901 RESID 92 (L): HA 3.701 3.701 3.930 -0.229 RESID 92 (L): C 177.700 177.700 178.266 -0.566 RESID 92 (L): CA 57.184 57.184 58.027 -0.843 RESID 92 (L): CB 41.137 41.137 41.733 -0.596 RESID 92 (L): H 7.962 7.962 8.218 -0.256 RESID 93 (N): N 117.378 117.378 116.222 1.156 RESID 93 (N): HA 4.401 4.401 4.485 -0.084 RESID 93 (N): C 177.600 177.600 177.370 0.230 RESID 93 (N): CA 56.630 56.630 56.632 -0.002 RESID 93 (N): CB 38.732 38.732 38.746 -0.014 RESID 93 (N): H 8.258 8.258 8.197 0.061 RESID 94 (E): N 120.196 120.196 120.687 -0.491 RESID 94 (E): HA 4.032 4.032 4.106 -0.074 RESID 94 (E): C 178.800 178.800 179.105 -0.305 RESID 94 (E): CA 59.097 59.097 59.340 -0.243 RESID 94 (E): CB 29.446 29.446 29.713 -0.267 RESID 94 (E): H 7.732 7.732 7.711 0.021 RESID 95 (I): N 120.690 120.690 120.327 0.363 RESID 95 (I): HA 3.746 3.746 3.762 -0.016 RESID 95 (I): C 178.500 178.500 178.336 0.164 RESID 95 (I): CA 64.361 64.361 63.388 0.973 RESID 95 (I): CB 38.351 38.351 36.747 1.604 RESID 95 (I): H 7.655 7.655 8.479 -0.824 RESID 96 (F): N 119.593 119.593 117.055 2.538 RESID 96 (F): HA 4.208 4.208 3.925 0.283 RESID 96 (F): C 177.500 177.500 177.894 -0.394 RESID 96 (F): CA 58.841 58.841 61.207 -2.366 RESID 96 (F): CB 37.592 37.592 37.969 -0.377 RESID 96 (F): H 8.372 8.372 8.683 -0.311 RESID 97 (S): N 113.979 113.979 112.928 1.051 RESID 97 (S): HA 4.131 4.131 4.406 -0.275 RESID 97 (S): C 175.900 175.900 175.488 0.412 RESID 97 (S): CA 61.348 61.348 60.073 1.275 RESID 97 (S): CB 63.133 63.133 62.780 0.353 RESID 97 (S): H 8.066 8.066 7.936 0.130 RESID 98 (T): N 114.590 114.590 117.298 -2.708 RESID 98 (T): HA 4.218 4.218 4.303 -0.085 RESID 98 (T): C 176.000 176.000 175.855 0.145 RESID 98 (T): CA 64.178 64.178 65.297 -1.119 RESID 98 (T): CB 69.359 69.359 69.582 -0.223 RESID 98 (T): H 7.558 7.558 7.551 0.007 RESID 99 (I): N 119.971 119.971 116.359 3.612 RESID 99 (I): HA 4.022 4.022 4.176 -0.154 RESID 99 (I): C 176.200 176.200 176.616 -0.416 RESID 99 (I): CA 62.832 62.832 62.447 0.385 RESID 99 (I): CB 38.723 38.723 37.981 0.742 RESID 99 (I): H 7.710 7.710 8.180 -0.470 RESID 100 (A): N 124.270 124.270 122.197 2.073 RESID 100 (A): HA 4.118 4.118 4.069 0.049 RESID 100 (A): CA 52.661 52.661 50.870 1.791 RESID 100 (A): CB 18.923 18.923 18.088 0.835 RESID 100 (A): H 8.022 8.022 7.317 0.705 RESID 101 (A): N 121.274 121.274 122.313 -1.039 RESID 101 (A): HA 4.109 4.109 4.121 -0.012 RESID 101 (A): CA 53.408 53.408 53.083 0.326 RESID 101 (A): CB 18.232 18.232 17.178 1.054 RESID 101 (A): H 7.453 7.453 7.671 -0.218 RESID 102 (G): N 108.895 108.895 112.593 -3.698 RESID 102 (G): C 174.400 174.400 174.643 -0.243 RESID 102 (G): CA 45.494 45.494 45.203 0.291 RESID 102 (G): H 8.505 8.505 8.404 0.101 RESID 103 (K): N 120.273 120.273 119.952 0.321 RESID 103 (K): HA 4.492 4.492 4.762 -0.270 RESID 103 (K): C 176.400 176.400 175.340 1.060 RESID 103 (K): CA 55.928 55.928 55.074 0.854 RESID 103 (K): CB 33.927 33.927 34.758 -0.831 RESID 103 (K): H 7.840 7.840 7.761 0.079 RESID 104 (D): N 120.706 120.706 119.389 1.317 RESID 104 (D): HA 4.499 4.499 4.572 -0.073 RESID 104 (D): C 175.300 175.300 174.985 0.315 RESID 104 (D): CA 54.989 54.989 55.543 -0.554 RESID 104 (D): CB 41.292 41.292 42.511 -1.219 RESID 104 (D): H 8.533 8.533 8.950 -0.417 RESID 105 (S): N 111.957 111.957 117.086 -5.129 RESID 105 (S): HA 4.798 4.798 4.851 -0.053 RESID 105 (S): C 174.400 174.400 173.526 0.874 RESID 105 (S): CA 57.085 57.085 58.953 -1.868 RESID 105 (S): CB 64.825 64.825 63.256 1.569 RESID 105 (S): H 7.593 7.593 8.022 -0.429 RESID 106 (I): N 117.998 117.998 127.220 -9.222 RESID 106 (I): HA 4.881 4.881 4.560 0.321 RESID 106 (I): CA 58.828 58.828 59.678 -0.851 RESID 106 (I): CB 41.368 41.368 40.692 0.676 RESID 106 (I): H 8.603 8.603 8.730 -0.127 RESID 107 (T): HA 4.861 4.861 4.823 0.038 RESID 107 (T): CA 59.889 59.889 60.710 -0.821 RESID 107 (T): CB 72.297 72.297 71.396 0.901 RESID 108 (E): N 122.308 122.308 124.148 -1.840 RESID 108 (E): HA 3.977 3.977 3.961 0.016 RESID 108 (E): CA 60.890 60.890 60.301 0.589 RESID 108 (E): CB 29.526 29.526 29.182 0.344 RESID 108 (E): H 9.466 9.466 9.289 0.177 RESID 109 (T): N 115.054 115.054 115.037 0.017 RESID 109 (T): HA 3.996 3.996 4.325 -0.329 RESID 109 (T): CA 66.447 66.447 66.034 0.413 RESID 109 (T): CB 68.440 68.440 68.296 0.144 RESID 109 (T): H 8.056 8.056 8.371 -0.315 RESID 110 (D): N 122.782 122.782 122.360 0.422 RESID 110 (D): HA 4.239 4.239 4.496 -0.257 RESID 110 (D): CA 57.660 57.660 56.937 0.723 RESID 110 (D): CB 41.009 41.009 41.141 -0.132 RESID 110 (D): H 7.724 7.724 7.750 -0.026 RESID 111 (M): N 118.815 118.815 118.814 0.001 RESID 111 (M): HA 3.697 3.697 3.822 -0.125 RESID 111 (M): CA 60.349 60.349 59.066 1.282 RESID 111 (M): CB 34.330 34.330 32.781 1.549 RESID 111 (M): H 7.838 7.838 8.241 -0.403 RESID 112 (Q): N 119.936 119.936 117.907 2.029 RESID 112 (Q): HA 4.003 4.003 4.022 -0.019 RESID 112 (Q): CA 58.941 58.941 58.291 0.650 RESID 112 (Q): CB 28.308 28.308 28.174 0.134 RESID 112 (Q): H 8.306 8.306 8.569 -0.263 RESID 113 (K): N 122.060 122.060 120.386 1.674 RESID 113 (K): HA 3.978 3.978 4.136 -0.158 RESID 113 (K): CA 58.991 58.991 57.207 1.784 RESID 113 (K): CB 32.169 32.169 32.410 -0.241 RESID 113 (K): H 8.372 8.372 7.826 0.546 RESID 114 (A): N 119.673 119.673 120.683 -1.010 RESID 114 (A): HA 4.253 4.253 4.381 -0.128 RESID 114 (A): C 177.400 177.400 177.700 -0.300 RESID 114 (A): CA 52.116 52.116 51.524 0.592 RESID 114 (A): CB 19.202 19.202 17.428 1.774 RESID 114 (A): H 7.403 7.403 7.441 -0.038 RESID 115 (G): N 131.200 131.200 107.414 23.786 RESID 115 (G): C 175.300 175.300 174.469 0.831 RESID 115 (G): CA 45.484 45.484 45.328 0.156 RESID 115 (G): H 7.735 7.735 7.627 0.108 RESID 116 (M): N 118.811 118.811 120.054 -1.243 RESID 116 (M): HA 4.225 4.225 4.486 -0.261 RESID 116 (M): C 175.600 175.600 176.107 -0.507 RESID 116 (M): CA 56.950 56.950 55.166 1.784 RESID 116 (M): CB 33.851 33.851 32.789 1.062 RESID 116 (M): H 7.489 7.489 7.620 -0.131 RESID 117 (S): N 118.393 118.393 119.563 -1.170 RESID 117 (S): HA 4.374 4.374 4.430 -0.056 RESID 117 (S): C 174.800 174.800 175.533 -0.733 RESID 117 (S): CA 56.930 56.930 57.403 -0.473 RESID 117 (S): CB 65.623 65.623 64.962 0.661 RESID 117 (S): H 8.537 8.537 8.706 -0.169 RESID 118 (A): N 124.185 124.185 124.800 -0.615 RESID 118 (A): HA 3.946 3.946 4.052 -0.106 RESID 118 (A): C 170.200 170.200 179.272 -9.072 RESID 118 (A): CA 55.627 55.627 55.675 -0.048 RESID 118 (A): CB 17.964 17.964 18.791 -0.827 RESID 118 (A): H 8.824 8.824 8.837 -0.013 RESID 119 (E): N 117.484 117.484 117.168 0.316 RESID 119 (E): HA 3.954 3.954 4.009 -0.055 RESID 119 (E): C 169.700 169.700 179.331 -9.631 RESID 119 (E): CA 60.016 60.016 59.375 0.641 RESID 119 (E): CB 28.990 28.990 28.712 0.278 RESID 119 (E): H 8.747 8.747 8.759 -0.012 RESID 120 (Q): N 121.575 121.575 118.632 2.943 RESID 120 (Q): HA 3.932 3.932 4.210 -0.278 RESID 120 (Q): C 177.900 177.900 178.375 -0.475 RESID 120 (Q): CA 59.022 59.022 57.933 1.089 RESID 120 (Q): CB 28.870 28.870 28.587 0.283 RESID 120 (Q): H 7.716 7.716 7.771 -0.055 RESID 121 (I): N 120.829 120.829 120.973 -0.144 RESID 121 (I): HA 3.511 3.511 3.628 -0.117 RESID 121 (I): CA 65.948 65.948 65.850 0.098 RESID 121 (I): CB 38.026 38.026 37.688 0.338 RESID 121 (I): H 8.282 8.282 8.507 -0.225 RESID 122 (E): N 119.183 119.183 118.467 0.716 RESID 122 (E): HA 3.760 3.760 4.036 -0.276 RESID 122 (E): C 178.900 178.900 178.380 0.520 RESID 122 (E): CA 59.188 59.188 58.612 0.576 RESID 122 (E): CB 28.963 28.963 29.293 -0.330 RESID 122 (E): H 8.192 8.192 8.561 -0.369 RESID 123 (Y): N 120.766 120.766 120.223 0.543 RESID 123 (Y): HA 4.010 4.010 4.252 -0.242 RESID 123 (Y): C 177.700 177.700 177.494 0.206 RESID 123 (Y): CA 61.797 61.797 61.677 0.120 RESID 123 (Y): CB 37.919 37.919 38.760 -0.841 RESID 123 (Y): H 7.637 7.637 7.661 -0.024 RESID 124 (V): N 122.269 122.269 119.965 2.304 RESID 124 (V): HA 3.139 3.139 3.433 -0.294 RESID 124 (V): C 170.900 170.900 177.488 -6.588 RESID 124 (V): CA 67.172 67.172 67.215 -0.043 RESID 124 (V): CB 31.308 31.308 31.469 -0.161 RESID 124 (V): H 7.976 7.976 8.471 -0.495 RESID 125 (K): N 117.140 117.140 118.473 -1.333 RESID 125 (K): HA 3.189 3.189 4.065 -0.876 RESID 125 (K): CA 58.878 58.878 58.541 0.337 RESID 125 (K): CB 32.179 32.179 32.480 -0.300 RESID 125 (K): H 7.967 7.967 8.289 -0.322 RESID 126 (A): N 118.076 118.076 119.676 -1.600 RESID 126 (A): HA 4.174 4.174 4.376 -0.202 RESID 126 (A): C 178.500 178.500 177.984 0.516 RESID 126 (A): CA 52.910 52.910 53.489 -0.579 RESID 126 (A): CB 19.425 19.425 19.528 -0.103 RESID 126 (A): H 7.386 7.386 7.435 -0.049 RESID 127 (N): N 114.608 114.608 116.557 -1.949 RESID 127 (N): HA 4.647 4.647 4.638 0.009 RESID 127 (N): C 173.900 173.900 175.416 -1.516 RESID 127 (N): CA 54.749 54.749 54.444 0.305 RESID 127 (N): CB 41.696 41.696 40.073 1.623 RESID 127 (N): H 7.276 7.276 7.803 -0.527 RESID 128 (L): N 122.909 122.909 121.321 1.588 RESID 128 (L): HA 4.529 4.529 4.725 -0.196 RESID 128 (L): CA 53.867 53.867 52.911 0.956 RESID 128 (L): CB 41.539 41.539 41.872 -0.333 RESID 128 (L): H 7.985 7.985 7.874 0.111 RESID 129 (P): HA 4.448 4.448 4.497 -0.049 RESID 129 (P): C 177.500 177.500 176.207 1.293 RESID 129 (P): CA 62.193 62.193 62.683 -0.490 RESID 129 (P): CB 32.142 32.142 32.349 -0.207 RESID 130 (Q): N 122.257 122.257 123.048 -0.791 RESID 130 (Q): HA 4.110 4.110 4.099 0.011 RESID 130 (Q): CA 56.201 56.201 55.690 0.512 RESID 130 (Q): CB 30.013 30.013 28.853 1.160 RESID 130 (Q): H 8.493 8.493 8.415 0.078 RESID 131 (K): N 125.905 125.905 124.731 1.174 RESID 131 (K): HA 4.181 4.181 4.494 -0.313 RESID 131 (K): C 176.400 176.400 178.438 -2.038 RESID 131 (K): CA 56.137 56.137 55.058 1.079 RESID 131 (K): CB 35.078 35.078 32.944 2.134 RESID 131 (K): H 8.180 8.180 8.811 -0.631 RESID 132 (G): N 123.073 123.073 108.771 14.302 RESID 132 (G): H 8.071 8.071 8.759 -0.688 RESID 133 (D): CA 54.013 54.013 53.109 0.904 RESID 133 (D): CB 40.622 40.622 40.275 0.347 RESID 134 (G): N 108.689 108.689 107.923 0.766 RESID 134 (G): CA 45.194 45.194 44.428 0.765 RESID 134 (G): H 7.729 7.729 7.463 0.266 RESID 135 (Y): HA 4.723 4.723 4.858 -0.135 RESID 135 (Y): C 175.300 175.300 175.734 -0.434 RESID 135 (Y): CA 58.138 58.138 59.376 -1.238 RESID 135 (Y): CB 40.943 40.943 38.983 1.960 RESID 136 (D): N 122.768 122.768 124.732 -1.964 RESID 136 (D): HA 4.547 4.547 4.716 -0.169 RESID 136 (D): C 175.100 175.100 176.828 -1.728 RESID 136 (D): CA 52.882 52.882 53.456 -0.574 RESID 136 (D): CB 41.308 41.308 40.989 0.320 RESID 136 (D): H 8.737 8.737 8.783 -0.046 RESID 137 (Y): N 124.052 124.052 125.244 -1.192 RESID 137 (Y): HA 4.218 4.218 4.450 -0.232 RESID 137 (Y): C 176.000 176.000 176.038 -0.038 RESID 137 (Y): CA 58.786 58.786 58.872 -0.086 RESID 137 (Y): CB 38.481 38.481 37.493 0.988 RESID 137 (Y): H 7.526 7.526 8.079 -0.553 RESID 138 (A): N 124.484 124.484 123.495 0.989 RESID 138 (A): HA 3.867 3.867 3.913 -0.046 RESID 138 (A): CA 54.520 54.520 53.950 0.570 RESID 138 (A): CB 18.142 18.142 17.372 0.770 RESID 138 (A): H 7.839 7.839 8.253 -0.414 RESID 139 (A): N 119.418 119.418 121.350 -1.932 RESID 139 (A): HA 4.070 4.070 4.123 -0.053 RESID 139 (A): CA 53.304 53.304 54.837 -1.533 RESID 139 (A): CB 18.856 18.856 18.356 0.500 RESID 139 (A): H 7.632 7.632 7.997 -0.365 RESID 140 (W): N 119.411 119.411 118.114 1.297 RESID 140 (W): HA 4.443 4.443 4.395 0.048 RESID 140 (W): C 169.900 169.900 176.996 -7.096 RESID 140 (W): CA 58.403 58.403 60.701 -2.298 RESID 140 (W): CB 30.053 30.053 29.319 0.734 RESID 140 (W): H 7.618 7.618 7.668 -0.050 RESID 141 (V): N 119.003 119.003 116.721 2.282 RESID 141 (V): HA 3.788 3.788 3.544 0.244 RESID 141 (V): C 177.600 177.600 177.008 0.592 RESID 141 (V): CA 62.843 62.843 64.546 -1.703 RESID 141 (V): CB 32.438 32.438 32.351 0.087 RESID 141 (V): H 7.715 7.715 7.313 0.402 RESID 142 (K): N 123.396 123.396 117.224 6.172 RESID 142 (K): HA 4.183 4.183 4.343 -0.160 RESID 142 (K): CA 56.610 56.610 57.299 -0.689 RESID 142 (K): CB 32.952 32.952 32.435 0.516 RESID 142 (K): H 7.655 7.655 8.434 -0.779 RESID 143 (T): N 114.838 114.838 112.031 2.807 RESID 143 (T): HA 4.262 4.262 3.870 0.392 RESID 143 (T): CA 61.601 61.601 65.979 -4.378 RESID 143 (T): CB 69.843 69.843 68.014 1.829 RESID 143 (T): H 7.904 7.904 8.260 -0.356 N HA C CA CB H RESID 3 (S): 3.128 ----- 1.012 -3.070 0.517 -0.795 RESID 4 (S): -5.915 -0.083 0.119 -0.658 0.402 -0.433 RESID 5 (G): -2.475 ----- 2.685 0.164 ----- -0.370 RESID 6 (V): -3.410 -0.148 ----- 0.608 -0.144 0.269 RESID 7 (T): -1.933 -0.318 ----- 1.202 0.094 0.182 RESID 8 (A): -0.258 -0.260 ----- 0.123 -0.988 0.061 RESID 9 (E): 0.588 -0.046 -9.735 0.382 -0.053 0.309 RESID 10 (Q): 1.884 -0.532 -0.688 -0.689 0.303 -0.083 RESID 11 (M): 2.623 -0.156 1.364 -0.797 -1.727 0.351 RESID 12 (Q): 2.984 -0.148 0.986 1.483 -1.178 0.019 RESID 13 (E): 0.255 -0.032 -8.752 0.046 -0.951 -0.369 RESID 14 (F): 0.738 0.221 0.869 -1.401 -1.284 -0.258 RESID 15 (K): 3.017 0.725 0.200 0.761 0.405 1.337 RESID 16 (Q): -0.492 0.129 -8.338 1.139 -0.634 0.494 RESID 17 (S): -1.429 0.057 -2.041 -0.328 -0.185 -0.115 RESID 18 (F): 4.867 -1.451 -0.159 3.868 1.086 0.281 RESID 19 (D): -7.075 0.357 0.661 -0.223 -0.122 1.362 RESID 20 (A): -0.625 -0.033 -9.207 0.036 -0.457 -0.325 RESID 21 (F): -0.033 -0.456 0.019 1.551 -0.360 -0.372 RESID 22 (D): 2.115 -0.590 0.690 -0.548 -5.967 -0.350 RESID 23 (G): 2.624 ----- -0.269 1.266 ----- -1.143 RESID 24 (N): -5.751 0.009 0.007 -1.824 -3.214 -1.042 RESID 25 (H): 0.784 -0.086 -0.872 -1.203 -0.477 -1.780 RESID 26 (D): -0.226 0.027 ----- -1.386 0.137 -0.156 RESID 27 (G): 6.348 ----- -0.552 1.077 ----- 1.699 RESID 28 (I): 2.007 0.066 2.492 -0.216 1.487 0.469 RESID 29 (L): 4.404 0.643 1.204 -0.300 -4.722 0.436 RESID 30 (D): 2.948 -0.176 -2.151 -1.152 -2.682 0.531 RESID 31 (K): -6.262 0.193 -8.347 1.593 0.990 -0.351 RESID 32 (L): 2.742 0.087 -1.486 0.133 -0.633 -0.670 RESID 33 (E): 7.571 -0.103 ----- 1.854 2.154 0.824 RESID 34 (F): -4.092 0.053 -0.167 0.211 -2.233 0.916 RESID 35 (R): 2.233 0.079 1.245 -0.605 0.341 -0.942 RESID 36 (S): -0.225 -0.150 ----- 0.840 -0.327 0.187 RESID 37 (C): 1.677 -0.884 ----- -2.181 -1.376 -0.532 RESID 38 (L): -1.600 0.109 -8.435 0.196 -0.042 -0.300 RESID 39 (S): 0.712 -0.014 1.201 -0.198 -0.233 -0.094 RESID 40 (S): 1.018 -0.042 -0.002 1.180 0.047 0.010 RESID 41 (M): -0.413 -0.048 -0.232 0.177 0.913 -0.329 RESID 42 (G): 0.225 ----- 0.408 0.281 ----- 0.067 RESID 43 (L): -0.852 -0.411 0.552 1.281 -0.285 -0.412 RESID 44 (I): -5.789 0.386 -1.059 -2.150 1.795 -0.585 RESID 45 (D): 1.220 -0.353 -0.459 1.809 -2.220 -0.205 RESID 46 (I): 4.168 -0.348 0.254 0.139 2.417 -0.350 RESID 47 (D): 1.271 -0.160 -0.058 -1.834 0.251 0.007 RESID 48 (F): 0.940 0.130 0.872 0.182 -0.585 0.428 RESID 49 (T): -1.440 0.009 0.420 -0.226 1.744 0.679 RESID 50 (G): -4.991 ----- ----- 0.699 ----- -1.952 RESID 51 (G): 0.548 ----- ----- 0.367 ----- -0.019 RESID 52 (E): 2.330 0.308 -0.319 -0.344 2.164 0.602 RESID 53 (D): 3.020 -0.078 0.375 -1.624 2.200 -0.067 RESID 54 (A): 3.732 -0.065 -8.697 0.828 -0.247 0.383 RESID 55 (Q): 0.091 -0.075 0.478 0.269 -0.409 0.015 RESID 56 (Y): 1.092 -0.033 -0.445 0.998 -0.176 -1.106 RESID 57 (D): -1.637 0.159 0.422 0.666 -0.402 1.059 RESID 58 (A): -1.046 0.005 -9.553 -0.114 -0.356 -0.533 RESID 59 (I): 2.428 -0.104 0.132 0.682 0.812 0.372 RESID 60 (Y): -0.960 -0.355 0.739 -0.038 -0.812 -0.331 RESID 61 (N): 2.285 -0.432 0.839 0.268 -0.247 -0.390 RESID 62 (N): 2.618 -0.235 ----- 0.699 -0.495 0.271 RESID 63 (V): 4.922 -0.407 ----- 1.025 -0.284 0.766 RESID 64 (T): -5.677 -0.986 1.144 3.019 -0.171 -0.363 RESID 65 (K): -10.197 -0.257 0.009 1.600 0.600 -1.301 RESID 66 (G): -2.513 ----- 1.542 -0.725 ----- -0.698 RESID 67 (E): 1.040 -0.372 1.183 1.507 -2.986 -0.615 RESID 68 (N): 1.104 -0.243 0.440 -0.249 -2.843 0.055 RESID 69 (G): -1.145 ----- -2.307 -0.812 ----- -1.405 RESID 70 (V): 2.223 -0.657 0.553 2.151 2.965 1.039 RESID 71 (S): 2.583 -0.011 -0.960 0.293 -0.677 1.132 RESID 72 (F): 3.473 -0.660 -0.852 -0.406 -0.530 0.351 RESID 73 (D): -0.304 -0.482 0.917 1.624 0.011 0.094 RESID 74 (N): 0.203 0.098 0.072 -0.891 -1.478 -0.162 RESID 75 (Y): 4.179 -0.153 -1.161 0.144 0.458 0.126 RESID 76 (V): 1.065 -1.076 -0.954 0.936 0.371 0.396 RESID 77 (Q): -2.645 -0.638 0.721 1.617 -0.490 -0.802 RESID 78 (Y): -0.506 -0.226 0.332 0.581 -0.507 -0.227 RESID 79 (M): -1.969 -0.410 -8.328 -0.830 -1.806 -0.225 RESID 80 (K): 1.430 -0.072 -0.916 -0.547 -0.072 0.069 RESID 81 (E): 0.166 -0.113 -0.378 -0.564 0.369 -0.611 RESID 82 (K): 1.009 -0.190 ----- -1.510 -0.781 0.215 RESID 83 (N): 0.458 0.046 0.421 -1.923 0.389 -0.237 RESID 84 (D): 4.137 -0.189 ----- 0.003 0.367 0.192 RESID 85 (E): 2.725 -0.215 ----- 0.312 0.462 0.425 RESID 86 (N): 0.797 -0.223 ----- -0.652 -0.134 0.628 RESID 87 (P): ----- 0.027 ----- -1.113 -0.141 ----- RESID 88 (S): -4.216 ----- ----- 0.013 1.285 -0.169 RESID 89 (P): ----- -0.285 1.310 2.145 2.022 ----- RESID 90 (E): -2.532 0.044 0.290 -0.504 0.294 -0.261 RESID 91 (Q): 1.295 -0.026 0.332 0.192 0.923 -0.407 RESID 92 (L): -1.901 -0.229 -0.566 -0.843 -0.596 -0.256 RESID 93 (N): 1.156 -0.084 0.230 -0.002 -0.014 0.061 RESID 94 (E): -0.491 -0.074 -0.305 -0.243 -0.267 0.021 RESID 95 (I): 0.363 -0.016 0.164 0.973 1.604 -0.824 RESID 96 (F): 2.538 0.283 -0.394 -2.366 -0.377 -0.311 RESID 97 (S): 1.051 -0.275 0.412 1.275 0.353 0.130 RESID 98 (T): -2.708 -0.085 0.145 -1.119 -0.223 0.007 RESID 99 (I): 3.612 -0.154 -0.416 0.385 0.742 -0.470 RESID 100 (A): 2.073 0.049 ----- 1.791 0.835 0.705 RESID 101 (A): -1.039 -0.012 ----- 0.326 1.054 -0.218 RESID 102 (G): -3.698 ----- -0.243 0.291 ----- 0.101 RESID 103 (K): 0.321 -0.270 1.060 0.854 -0.831 0.079 RESID 104 (D): 1.317 -0.073 0.315 -0.554 -1.219 -0.417 RESID 105 (S): -5.129 -0.053 0.874 -1.868 1.569 -0.429 RESID 106 (I): -9.222 0.321 ----- -0.851 0.676 -0.127 RESID 107 (T): ----- 0.038 ----- -0.821 0.901 ----- RESID 108 (E): -1.840 0.016 ----- 0.589 0.344 0.177 RESID 109 (T): 0.017 -0.329 ----- 0.413 0.144 -0.315 RESID 110 (D): 0.422 -0.257 ----- 0.723 -0.132 -0.026 RESID 111 (M): 0.001 -0.125 ----- 1.282 1.549 -0.403 RESID 112 (Q): 2.029 -0.019 ----- 0.650 0.134 -0.263 RESID 113 (K): 1.674 -0.158 ----- 1.784 -0.241 0.546 RESID 114 (A): -1.010 -0.128 -0.300 0.592 1.774 -0.038 RESID 115 (G): 23.786 ----- 0.831 0.156 ----- 0.108 RESID 116 (M): -1.243 -0.261 -0.507 1.784 1.062 -0.131 RESID 117 (S): -1.170 -0.056 -0.733 -0.473 0.661 -0.169 RESID 118 (A): -0.615 -0.106 -9.072 -0.048 -0.827 -0.013 RESID 119 (E): 0.316 -0.055 -9.631 0.641 0.278 -0.012 RESID 120 (Q): 2.943 -0.278 -0.475 1.089 0.283 -0.055 RESID 121 (I): -0.144 -0.117 ----- 0.098 0.338 -0.225 RESID 122 (E): 0.716 -0.276 0.520 0.576 -0.330 -0.369 RESID 123 (Y): 0.543 -0.242 0.206 0.120 -0.841 -0.024 RESID 124 (V): 2.304 -0.294 -6.588 -0.043 -0.161 -0.495 RESID 125 (K): -1.333 -0.876 ----- 0.337 -0.300 -0.322 RESID 126 (A): -1.600 -0.202 0.516 -0.579 -0.103 -0.049 RESID 127 (N): -1.949 0.009 -1.516 0.305 1.623 -0.527 RESID 128 (L): 1.588 -0.196 ----- 0.956 -0.333 0.111 RESID 129 (P): ----- -0.049 1.293 -0.490 -0.207 ----- RESID 130 (Q): -0.791 0.011 ----- 0.512 1.160 0.078 RESID 131 (K): 1.174 -0.313 -2.038 1.079 2.134 -0.631 RESID 132 (G): 14.302 ----- ----- ----- ----- -0.688 RESID 133 (D): ----- ----- ----- 0.904 0.347 ----- RESID 134 (G): 0.766 ----- ----- 0.765 ----- 0.266 RESID 135 (Y): ----- -0.135 -0.434 -1.238 1.960 ----- RESID 136 (D): -1.964 -0.169 -1.728 -0.574 0.320 -0.046 RESID 137 (Y): -1.192 -0.232 -0.038 -0.086 0.988 -0.553 RESID 138 (A): 0.989 -0.046 ----- 0.570 0.770 -0.414 RESID 139 (A): -1.932 -0.053 ----- -1.533 0.500 -0.365 RESID 140 (W): 1.297 0.048 -7.096 -2.298 0.734 -0.050 RESID 141 (V): 2.282 0.244 0.592 -1.703 0.087 0.402 RESID 142 (K): 6.172 -0.160 ----- -0.689 0.516 -0.779 RESID 143 (T): 2.807 0.392 ----- -4.378 1.829 -0.356 DATA CS_STAT_INFO N RMS: 3.729 ppm Count: 135 Average Difference: -0.467 +/- 3.714 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 145 Average Difference: 0.105 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 3.198 ppm Count: 104 Average Difference: 0.957 +/- 3.066 ppm DATA CS_STAT_INFO CA RMS: 1.184 ppm Count: 141 Average Difference: -0.064 +/- 1.187 ppm DATA CS_STAT_INFO CB RMS: 1.284 ppm Count: 129 Average Difference: -0.015 +/- 1.288 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 135 Average Difference: 0.094 +/- 0.561 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 174.314 4.586 RESID 2 (S): CA 57.200 57.200 57.016 0.184 RESID 3 (S): N 121.400 121.400 117.220 4.180 RESID 3 (S): C 174.700 174.700 173.807 0.893 RESID 3 (S): CA 54.500 54.500 57.617 -3.117 RESID 3 (S): CB 63.800 63.800 62.675 1.125 RESID 3 (S): H 7.600 7.600 8.255 -0.655 RESID 4 (S): N 118.232 118.232 123.135 -4.903 RESID 4 (S): HA 4.352 4.352 4.472 -0.120 RESID 4 (S): C 175.000 175.000 175.559 -0.559 RESID 4 (S): CA 58.739 58.739 59.121 -0.382 RESID 4 (S): CB 63.735 63.735 63.383 0.352 RESID 4 (S): H 8.245 8.245 8.064 0.181 RESID 5 (G): N 111.015 111.015 114.511 -3.496 RESID 5 (G): C 175.900 175.900 173.098 2.802 RESID 5 (G): CA 45.178 45.178 44.773 0.405 RESID 5 (G): H 8.282 8.282 8.746 -0.464 RESID 6 (V): N 119.582 119.582 120.686 -1.104 RESID 6 (V): HA 4.336 4.336 4.284 0.052 RESID 6 (V): CA 61.360 61.360 60.306 1.054 RESID 6 (V): CB 33.324 33.324 34.283 -0.959 RESID 6 (V): H 7.829 7.829 7.430 0.399 RESID 7 (T): N 118.152 118.152 117.473 0.679 RESID 7 (T): HA 4.319 4.319 4.647 -0.328 RESID 7 (T): CA 61.162 61.162 59.443 1.719 RESID 7 (T): CB 71.098 71.098 70.254 0.844 RESID 7 (T): H 8.366 8.366 8.313 0.053 RESID 8 (A): N 124.443 124.443 125.802 -1.359 RESID 8 (A): HA 4.013 4.013 4.205 -0.192 RESID 8 (A): CA 55.321 55.321 55.024 0.297 RESID 8 (A): CB 17.954 17.954 18.895 -0.941 RESID 8 (A): H 8.796 8.796 8.834 -0.038 RESID 9 (E): N 118.606 118.606 117.659 0.947 RESID 9 (E): HA 3.922 3.922 4.046 -0.124 RESID 9 (E): C 169.300 169.300 178.903 -9.603 RESID 9 (E): CA 60.093 60.093 59.589 0.504 RESID 9 (E): CB 28.933 28.933 29.026 -0.093 RESID 9 (E): H 8.646 8.646 8.597 0.049 RESID 10 (Q): N 121.225 121.225 119.340 1.885 RESID 10 (Q): HA 3.693 3.693 4.271 -0.578 RESID 10 (Q): C 177.800 177.800 178.684 -0.884 RESID 10 (Q): CA 58.328 58.328 58.880 -0.552 RESID 10 (Q): CB 28.672 28.672 28.566 0.106 RESID 10 (Q): H 7.685 7.685 7.547 0.138 RESID 11 (M): N 118.608 118.608 117.237 1.371 RESID 11 (M): HA 4.312 4.312 4.715 -0.403 RESID 11 (M): C 178.800 178.800 177.853 0.947 RESID 11 (M): CA 57.764 57.764 57.750 0.014 RESID 11 (M): CB 30.911 30.911 31.768 -0.857 RESID 11 (M): H 8.346 8.346 7.995 0.351 RESID 12 (Q): N 118.886 118.886 118.898 -0.012 RESID 12 (Q): HA 4.054 4.054 4.273 -0.219 RESID 12 (Q): C 178.500 178.500 177.868 0.632 RESID 12 (Q): CA 58.776 58.776 58.396 0.380 RESID 12 (Q): CB 28.168 28.168 30.015 -1.847 RESID 12 (Q): H 7.737 7.737 7.932 -0.195 RESID 13 (E): N 121.503 121.503 119.605 1.898 RESID 13 (E): HA 4.057 4.057 4.262 -0.205 RESID 13 (E): C 170.100 170.100 179.020 -8.920 RESID 13 (E): CA 59.477 59.477 58.449 1.028 RESID 13 (E): CB 29.118 29.118 29.863 -0.745 RESID 13 (E): H 7.614 7.614 8.206 -0.592 RESID 14 (F): N 119.656 119.656 121.286 -1.630 RESID 14 (F): HA 5.120 5.120 4.986 0.134 RESID 14 (F): C 178.400 178.400 177.428 0.972 RESID 14 (F): CA 57.878 57.878 59.802 -1.924 RESID 14 (F): CB 37.830 37.830 39.316 -1.486 RESID 14 (F): H 8.661 8.661 8.817 -0.156 RESID 15 (K): N 121.752 121.752 118.504 3.248 RESID 15 (K): HA 4.030 4.030 3.891 0.139 RESID 15 (K): C 177.600 177.600 176.973 0.627 RESID 15 (K): CA 59.095 59.095 57.753 1.342 RESID 15 (K): CB 32.008 32.008 31.715 0.293 RESID 15 (K): H 8.620 8.620 7.709 0.911 RESID 16 (Q): N 117.648 117.648 116.877 0.771 RESID 16 (Q): HA 4.132 4.132 4.197 -0.065 RESID 16 (Q): C 169.500 169.500 177.947 -8.447 RESID 16 (Q): CA 59.172 59.172 58.156 1.016 RESID 16 (Q): CB 28.548 28.548 29.968 -1.420 RESID 16 (Q): H 7.994 7.994 7.660 0.334 RESID 17 (S): N 115.990 115.990 116.616 -0.626 RESID 17 (S): HA 4.353 4.353 4.344 0.009 RESID 17 (S): C 175.100 175.100 177.255 -2.155 RESID 17 (S): CA 61.404 61.404 61.862 -0.458 RESID 17 (S): CB 62.851 62.851 63.429 -0.578 RESID 17 (S): H 8.238 8.238 8.319 -0.081 RESID 18 (F): N 124.236 124.236 120.180 4.056 RESID 18 (F): HA 3.626 3.626 4.882 -1.256 RESID 18 (F): C 177.400 177.400 177.465 -0.065 RESID 18 (F): CA 62.408 62.408 59.357 3.051 RESID 18 (F): CB 40.164 40.164 38.812 1.352 RESID 18 (F): H 8.605 8.605 8.504 0.101 RESID 19 (D): N 116.393 116.393 122.136 -5.743 RESID 19 (D): HA 4.297 4.297 3.654 0.643 RESID 19 (D): C 178.900 178.900 178.355 0.545 RESID 19 (D): CA 57.151 57.151 57.391 -0.240 RESID 19 (D): CB 40.100 40.100 40.391 -0.291 RESID 19 (D): H 8.539 8.539 7.644 0.895 RESID 20 (A): N 121.291 121.291 121.335 -0.044 RESID 20 (A): HA 3.865 3.865 3.974 -0.109 RESID 20 (A): C 169.300 169.300 178.110 -8.810 RESID 20 (A): CA 54.443 54.443 54.164 0.279 RESID 20 (A): CB 17.830 17.830 18.457 -0.627 RESID 20 (A): H 7.600 7.600 7.747 -0.147 RESID 21 (F): N 114.007 114.007 114.996 -0.989 RESID 21 (F): HA 4.287 4.287 4.595 -0.308 RESID 21 (F): C 175.000 175.000 175.063 -0.063 RESID 21 (F): CA 59.469 59.469 58.762 0.707 RESID 21 (F): CB 39.508 39.508 39.612 -0.104 RESID 21 (F): H 7.308 7.308 7.501 -0.193 RESID 22 (D): N 122.514 122.514 120.495 2.019 RESID 22 (D): HA 4.402 4.402 4.828 -0.426 RESID 22 (D): C 177.500 177.500 176.134 1.366 RESID 22 (D): CA 52.146 52.146 53.685 -1.539 RESID 22 (D): CB 38.170 38.170 43.016 -4.846 RESID 22 (D): H 7.356 7.356 7.593 -0.237 RESID 23 (G): N 111.760 111.760 108.632 3.128 RESID 23 (G): C 174.300 174.300 174.430 -0.130 RESID 23 (G): CA 47.327 47.327 45.605 1.722 RESID 23 (G): H 7.578 7.578 8.688 -1.110 RESID 24 (N): N 113.459 113.459 119.280 -5.821 RESID 24 (N): HA 4.578 4.578 4.738 -0.160 RESID 24 (N): C 175.100 175.100 174.304 0.796 RESID 24 (N): CA 50.900 50.900 52.418 -1.518 RESID 24 (N): CB 36.737 36.737 40.086 -3.349 RESID 24 (N): H 7.506 7.506 8.326 -0.820 RESID 25 (H): N 115.226 115.226 114.515 0.711 RESID 25 (H): HA 4.194 4.194 4.711 -0.517 RESID 25 (H): C 174.100 174.100 174.704 -0.604 RESID 25 (H): CA 56.193 56.193 56.294 -0.101 RESID 25 (H): CB 26.312 26.312 26.634 -0.322 RESID 25 (H): H 7.567 7.567 8.846 -1.279 RESID 26 (D): N 118.449 118.449 120.874 -2.425 RESID 26 (D): HA 4.650 4.650 4.624 0.026 RESID 26 (D): CA 53.145 53.145 55.668 -2.523 RESID 26 (D): CB 40.831 40.831 41.461 -0.629 RESID 26 (D): H 8.209 8.209 8.569 -0.360 RESID 27 (G): N 113.412 113.412 106.343 7.069 RESID 27 (G): C 172.600 172.600 172.377 0.223 RESID 27 (G): CA 45.746 45.746 44.558 1.188 RESID 27 (G): H 10.418 10.418 8.113 2.305 RESID 28 (I): N 117.354 117.354 113.005 4.349 RESID 28 (I): HA 4.773 4.773 4.347 0.426 RESID 28 (I): C 175.500 175.500 172.948 2.552 RESID 28 (I): CA 58.674 58.674 59.450 -0.776 RESID 28 (I): CB 42.992 42.992 41.138 1.854 RESID 28 (I): H 7.656 7.656 7.170 0.486 RESID 29 (L): N 126.371 126.371 121.573 4.798 RESID 29 (L): HA 5.405 5.405 4.920 0.485 RESID 29 (L): C 176.000 176.000 174.933 1.067 RESID 29 (L): CA 52.435 52.435 53.392 -0.957 RESID 29 (L): CB 41.776 41.776 46.192 -4.416 RESID 29 (L): H 8.920 8.920 8.574 0.346 RESID 30 (D): N 125.973 125.973 121.439 4.534 RESID 30 (D): HA 4.658 4.658 4.997 -0.339 RESID 30 (D): C 174.700 174.700 176.452 -1.752 RESID 30 (D): CA 52.633 52.633 52.321 0.312 RESID 30 (D): CB 40.606 40.606 44.967 -4.361 RESID 30 (D): H 9.230 9.230 9.411 -0.181 RESID 31 (K): N 116.128 116.128 120.891 -4.763 RESID 31 (K): HA 3.583 3.583 4.006 -0.423 RESID 31 (K): C 170.100 170.100 178.661 -8.561 RESID 31 (K): CA 60.769 60.769 59.355 1.415 RESID 31 (K): CB 33.070 33.070 32.007 1.063 RESID 31 (K): H 8.140 8.140 8.647 -0.507 RESID 32 (L): N 120.781 120.781 120.263 0.518 RESID 32 (L): HA 4.126 4.126 4.053 0.073 RESID 32 (L): C 177.500 177.500 178.416 -0.916 RESID 32 (L): CA 57.668 57.668 58.712 -1.044 RESID 32 (L): CB 41.405 41.405 41.456 -0.051 RESID 32 (L): H 8.005 8.005 8.225 -0.220 RESID 33 (E): N 124.356 124.356 119.415 4.941 RESID 33 (E): HA 4.113 4.113 4.105 0.008 RESID 33 (E): CA 59.037 59.037 59.948 -0.911 RESID 33 (E): CB 31.189 31.189 28.957 2.232 RESID 33 (E): H 8.790 8.790 8.574 0.216 RESID 34 (F): N 118.327 118.327 121.379 -3.052 RESID 34 (F): HA 4.300 4.300 4.440 -0.140 RESID 34 (F): C 176.500 176.500 177.322 -0.822 RESID 34 (F): CA 59.766 59.766 58.982 0.784 RESID 34 (F): CB 36.975 36.975 39.416 -2.441 RESID 34 (F): H 9.487 9.487 8.574 0.913 RESID 35 (R): N 121.806 121.806 119.577 2.229 RESID 35 (R): HA 3.118 3.118 3.824 -0.706 RESID 35 (R): C 178.700 178.700 178.046 0.654 RESID 35 (R): CA 59.739 59.739 60.159 -0.420 RESID 35 (R): CB 29.600 29.600 29.992 -0.392 RESID 35 (R): H 7.099 7.099 8.548 -1.449 RESID 36 (S): N 115.789 115.789 116.241 -0.452 RESID 36 (S): HA 3.957 3.957 4.164 -0.207 RESID 36 (S): CA 61.673 61.673 62.301 -0.628 RESID 36 (S): CB 62.650 62.650 62.702 -0.052 RESID 36 (S): H 7.690 7.690 7.824 -0.134 RESID 37 (C): N 123.683 123.683 120.772 2.911 RESID 37 (C): HA 2.067 2.067 2.792 -0.725 RESID 37 (C): CA 61.148 61.148 63.954 -2.806 RESID 37 (C): CB 26.027 26.027 26.695 -0.668 RESID 37 (C): H 7.528 7.528 7.822 -0.294 RESID 38 (L): N 117.642 117.642 119.401 -1.759 RESID 38 (L): HA 3.701 3.701 3.564 0.137 RESID 38 (L): C 170.300 170.300 178.723 -8.423 RESID 38 (L): CA 58.198 58.198 57.722 0.476 RESID 38 (L): CB 41.143 41.143 40.648 0.495 RESID 38 (L): H 7.901 7.901 8.163 -0.262 RESID 39 (S): N 115.268 115.268 116.154 -0.886 RESID 39 (S): HA 4.118 4.118 4.567 -0.449 RESID 39 (S): C 178.300 178.300 177.680 0.620 RESID 39 (S): CA 61.488 61.488 61.643 -0.155 RESID 39 (S): CB 62.551 62.551 62.903 -0.352 RESID 39 (S): H 8.344 8.344 8.492 -0.148 RESID 40 (S): N 119.842 119.842 118.332 1.510 RESID 40 (S): HA 4.253 4.253 4.345 -0.092 RESID 40 (S): C 175.800 175.800 175.910 -0.110 RESID 40 (S): CA 61.687 61.687 61.389 0.298 RESID 40 (S): CB 63.050 63.050 63.194 -0.144 RESID 40 (S): H 7.900 7.900 8.201 -0.301 RESID 41 (M): N 117.799 117.799 118.556 -0.757 RESID 41 (M): HA 4.427 4.427 4.532 -0.105 RESID 41 (M): C 176.200 176.200 176.584 -0.384 RESID 41 (M): CA 56.154 56.154 55.486 0.667 RESID 41 (M): CB 34.320 34.320 32.990 1.330 RESID 41 (M): H 7.364 7.364 7.943 -0.579 RESID 42 (G): N 107.942 107.942 107.223 0.719 RESID 42 (G): C 175.100 175.100 174.516 0.584 RESID 42 (G): CA 46.107 46.107 46.105 0.002 RESID 42 (G): H 7.741 7.741 8.151 -0.410 RESID 43 (L): N 118.548 118.548 120.058 -1.510 RESID 43 (L): HA 4.192 4.192 4.338 -0.146 RESID 43 (L): C 176.200 176.200 177.206 -1.006 RESID 43 (L): CA 55.772 55.772 56.040 -0.268 RESID 43 (L): CB 43.192 43.192 43.082 0.110 RESID 43 (L): H 7.721 7.721 8.009 -0.288 RESID 44 (I): N 112.479 112.479 113.172 -0.693 RESID 44 (I): HA 4.327 4.327 4.415 -0.088 RESID 44 (I): C 174.200 174.200 173.635 0.565 RESID 44 (I): CA 58.969 58.969 60.179 -1.210 RESID 44 (I): CB 41.218 41.218 39.167 2.051 RESID 44 (I): H 7.024 7.024 7.647 -0.623 RESID 45 (D): N 123.389 123.389 127.669 -4.280 RESID 45 (D): HA 4.513 4.513 4.837 -0.324 RESID 45 (D): C 176.000 176.000 175.963 0.037 RESID 45 (D): CA 54.284 54.284 52.987 1.297 RESID 45 (D): CB 41.201 41.201 45.338 -4.137 RESID 45 (D): H 8.424 8.424 8.644 -0.220 RESID 46 (I): N 121.098 121.098 120.465 0.633 RESID 46 (I): HA 3.875 3.875 4.053 -0.178 RESID 46 (I): C 175.500 175.500 175.110 0.390 RESID 46 (I): CA 61.644 61.644 61.932 -0.288 RESID 46 (I): CB 38.912 38.912 37.949 0.963 RESID 46 (I): H 7.972 7.972 8.570 -0.598 RESID 47 (D): N 123.479 123.479 119.750 3.729 RESID 47 (D): HA 4.530 4.530 4.363 0.167 RESID 47 (D): C 176.000 176.000 176.620 -0.620 RESID 47 (D): CA 53.801 53.801 56.422 -2.621 RESID 47 (D): CB 41.216 41.216 41.060 0.156 RESID 47 (D): H 8.138 8.138 7.920 0.218 RESID 48 (F): N 122.260 122.260 119.479 2.781 RESID 48 (F): HA 4.534 4.534 4.723 -0.189 RESID 48 (F): C 176.400 176.400 175.410 0.990 RESID 48 (F): CA 58.067 58.067 57.419 0.648 RESID 48 (F): CB 39.188 39.188 38.712 0.476 RESID 48 (F): H 8.174 8.174 7.624 0.550 RESID 49 (T): N 115.040 115.040 117.322 -2.282 RESID 49 (T): HA 4.188 4.188 4.490 -0.302 RESID 49 (T): C 175.500 175.500 175.025 0.475 RESID 49 (T): CA 62.578 62.578 61.451 1.127 RESID 49 (T): CB 69.866 69.866 69.695 0.171 RESID 49 (T): H 8.251 8.251 8.018 0.233 RESID 50 (G): N 111.084 111.084 112.596 -1.512 RESID 50 (G): CA 45.502 45.502 44.996 0.506 RESID 50 (G): H 7.848 7.848 8.458 -0.610 RESID 51 (G): N 109.185 109.185 110.223 -1.038 RESID 51 (G): CA 45.027 45.027 44.176 0.851 RESID 51 (G): H 8.053 8.053 8.790 -0.737 RESID 52 (E): N 121.293 121.293 120.068 1.225 RESID 52 (E): HA 4.180 4.180 4.283 -0.103 RESID 52 (E): C 176.300 176.300 175.809 0.491 RESID 52 (E): CA 56.886 56.886 57.612 -0.726 RESID 52 (E): CB 30.180 30.180 29.720 0.460 RESID 52 (E): H 8.283 8.283 8.612 -0.329 RESID 53 (D): N 123.950 123.950 118.789 5.161 RESID 53 (D): HA 4.619 4.619 4.661 -0.042 RESID 53 (D): C 176.200 176.200 177.868 -1.668 RESID 53 (D): CA 54.205 54.205 54.820 -0.615 RESID 53 (D): CB 41.734 41.734 41.555 0.179 RESID 53 (D): H 8.653 8.653 7.980 0.673 RESID 54 (A): N 125.053 125.053 123.966 1.087 RESID 54 (A): HA 4.090 4.090 4.502 -0.412 RESID 54 (A): C 170.500 170.500 178.644 -8.144 RESID 54 (A): CA 55.025 55.025 54.300 0.725 RESID 54 (A): CB 18.681 18.681 18.567 0.114 RESID 54 (A): H 8.274 8.274 8.590 -0.316 RESID 55 (Q): N 119.004 119.004 118.582 0.422 RESID 55 (Q): HA 4.059 4.059 4.057 0.002 RESID 55 (Q): C 178.700 178.700 177.721 0.979 RESID 55 (Q): CA 58.824 58.824 58.544 0.280 RESID 55 (Q): CB 28.216 28.216 28.395 -0.179 RESID 55 (Q): H 8.223 8.223 8.360 -0.137 RESID 56 (Y): N 120.546 120.546 119.140 1.406 RESID 56 (Y): HA 4.151 4.151 4.341 -0.190 RESID 56 (Y): C 176.600 176.600 177.036 -0.436 RESID 56 (Y): CA 60.802 60.802 58.832 1.970 RESID 56 (Y): CB 37.560 37.560 38.980 -1.420 RESID 56 (Y): H 8.210 8.210 7.895 0.315 RESID 57 (D): N 119.988 119.988 121.341 -1.353 RESID 57 (D): HA 3.835 3.835 4.359 -0.524 RESID 57 (D): C 178.100 178.100 178.548 -0.448 RESID 57 (D): CA 58.013 58.013 58.585 -0.572 RESID 57 (D): CB 40.070 40.070 40.297 -0.228 RESID 57 (D): H 8.399 8.399 7.834 0.565 RESID 58 (A): N 120.051 120.051 121.332 -1.281 RESID 58 (A): HA 4.055 4.055 4.170 -0.115 RESID 58 (A): C 170.300 170.300 178.929 -8.629 RESID 58 (A): CA 55.069 55.069 54.797 0.272 RESID 58 (A): CB 17.960 17.960 18.553 -0.593 RESID 58 (A): H 7.311 7.311 7.925 -0.614 RESID 59 (I): N 120.713 120.713 117.502 3.211 RESID 59 (I): HA 3.673 3.673 3.861 -0.188 RESID 59 (I): C 177.900 177.900 177.020 0.880 RESID 59 (I): CA 65.433 65.433 63.952 1.481 RESID 59 (I): CB 38.891 38.891 38.556 0.335 RESID 59 (I): H 7.491 7.491 7.887 -0.396 RESID 60 (Y): N 120.054 120.054 121.539 -1.485 RESID 60 (Y): HA 3.616 3.616 4.315 -0.699 RESID 60 (Y): C 178.300 178.300 177.275 1.025 RESID 60 (Y): CA 62.789 62.789 59.624 3.165 RESID 60 (Y): CB 37.908 37.908 38.034 -0.126 RESID 60 (Y): H 8.579 8.579 8.818 -0.239 RESID 61 (N): N 118.196 118.196 116.951 1.245 RESID 61 (N): HA 4.069 4.069 4.319 -0.250 RESID 61 (N): C 177.400 177.400 176.827 0.573 RESID 61 (N): CA 56.137 56.137 56.124 0.013 RESID 61 (N): CB 37.892 37.892 38.690 -0.798 RESID 61 (N): H 8.423 8.423 8.275 0.148 RESID 62 (N): N 119.601 119.601 116.759 2.842 RESID 62 (N): HA 4.386 4.386 4.682 -0.296 RESID 62 (N): CA 55.792 55.792 55.058 0.734 RESID 62 (N): CB 38.785 38.785 39.478 -0.694 RESID 62 (N): H 7.842 7.842 7.821 0.021 RESID 63 (V): N 119.736 119.736 119.620 0.116 RESID 63 (V): HA 3.578 3.578 3.973 -0.395 RESID 63 (V): CA 65.435 65.435 63.087 2.348 RESID 63 (V): CB 31.940 31.940 32.121 -0.181 RESID 63 (V): H 8.236 8.236 7.989 0.247 RESID 64 (T): N 106.873 106.873 114.497 -7.624 RESID 64 (T): HA 3.741 3.741 3.405 0.336 RESID 64 (T): C 176.700 176.700 174.816 1.884 RESID 64 (T): CA 63.553 63.553 64.555 -1.002 RESID 64 (T): CB 69.964 69.964 69.413 0.551 RESID 64 (T): H 7.489 7.489 7.232 0.257 RESID 65 (K): N 117.048 117.048 120.939 -3.891 RESID 65 (K): HA 3.834 3.834 4.384 -0.550 RESID 65 (K): C 176.900 176.900 177.690 -0.790 RESID 65 (K): CA 57.080 57.080 57.076 0.004 RESID 65 (K): CB 30.114 30.114 32.420 -2.307 RESID 65 (K): H 7.486 7.486 8.157 -0.671 RESID 66 (G): N 105.864 105.864 108.214 -2.350 RESID 66 (G): C 175.300 175.300 174.336 0.964 RESID 66 (G): CA 45.113 45.113 46.206 -1.093 RESID 66 (G): H 7.916 7.916 7.753 0.163 RESID 67 (E): N 120.432 120.432 120.286 0.146 RESID 67 (E): HA 4.199 4.199 4.541 -0.342 RESID 67 (E): C 175.900 175.900 176.177 -0.277 RESID 67 (E): CA 56.148 56.148 54.958 1.190 RESID 67 (E): CB 30.096 30.096 29.228 0.868 RESID 67 (E): H 7.497 7.497 7.713 -0.216 RESID 68 (N): N 119.053 119.053 122.015 -2.962 RESID 68 (N): HA 4.684 4.684 4.252 0.432 RESID 68 (N): C 174.600 174.600 174.743 -0.143 RESID 68 (N): CA 53.020 53.020 55.776 -2.756 RESID 68 (N): CB 37.355 37.355 38.068 -0.713 RESID 68 (N): H 8.575 8.575 9.047 -0.472 RESID 69 (G): N 110.097 110.097 105.595 4.502 RESID 69 (G): C 171.800 171.800 172.660 -0.860 RESID 69 (G): CA 43.903 43.903 44.476 -0.573 RESID 69 (G): H 7.195 7.195 8.066 -0.871 RESID 70 (V): N 121.816 121.816 117.451 4.365 RESID 70 (V): HA 3.542 3.542 4.754 -1.212 RESID 70 (V): C 175.200 175.200 175.065 0.135 RESID 70 (V): CA 62.807 62.807 60.568 2.239 RESID 70 (V): CB 32.625 32.625 30.213 2.412 RESID 70 (V): H 9.166 9.166 8.015 1.151 RESID 71 (S): N 124.469 124.469 123.262 1.207 RESID 71 (S): HA 4.719 4.719 4.694 0.025 RESID 71 (S): C 174.700 174.700 175.866 -1.166 RESID 71 (S): CA 56.645 56.645 56.616 0.029 RESID 71 (S): CB 65.072 65.072 65.641 -0.569 RESID 71 (S): H 8.748 8.748 8.004 0.744 RESID 72 (F): N 123.011 123.011 119.601 3.410 RESID 72 (F): HA 3.637 3.637 4.143 -0.506 RESID 72 (F): C 176.800 176.800 177.427 -0.627 RESID 72 (F): CA 61.722 61.722 61.666 0.056 RESID 72 (F): CB 38.009 38.009 38.571 -0.562 RESID 72 (F): H 9.167 9.167 8.589 0.577 RESID 73 (D): N 116.787 116.787 118.827 -2.040 RESID 73 (D): HA 3.941 3.941 4.538 -0.597 RESID 73 (D): C 178.900 178.900 177.922 0.978 RESID 73 (D): CA 57.564 57.564 56.449 1.115 RESID 73 (D): CB 40.400 40.400 41.121 -0.721 RESID 73 (D): H 8.256 8.256 7.875 0.381 RESID 74 (N): N 119.445 119.445 119.027 0.418 RESID 74 (N): HA 4.452 4.452 4.674 -0.222 RESID 74 (N): C 177.600 177.600 177.822 -0.222 RESID 74 (N): CA 55.282 55.282 56.595 -1.313 RESID 74 (N): CB 37.071 37.071 38.612 -1.541 RESID 74 (N): H 7.566 7.566 7.673 -0.107 RESID 75 (Y): N 125.730 125.730 120.545 5.185 RESID 75 (Y): HA 3.835 3.835 3.962 -0.127 RESID 75 (Y): C 176.200 176.200 177.248 -1.048 RESID 75 (Y): CA 62.040 62.040 61.468 0.572 RESID 75 (Y): CB 38.956 38.956 38.218 0.738 RESID 75 (Y): H 8.566 8.566 8.410 0.156 RESID 76 (V): N 119.563 119.563 117.127 2.436 RESID 76 (V): HA 2.514 2.514 3.656 -1.142 RESID 76 (V): C 177.100 177.100 178.186 -1.086 RESID 76 (V): CA 66.698 66.698 65.094 1.604 RESID 76 (V): CB 31.477 31.477 31.005 0.472 RESID 76 (V): H 8.183 8.183 7.510 0.673 RESID 77 (Q): N 116.604 116.604 119.633 -3.029 RESID 77 (Q): HA 3.666 3.666 3.945 -0.279 RESID 77 (Q): C 177.700 177.700 178.135 -0.435 RESID 77 (Q): CA 58.942 58.942 59.196 -0.254 RESID 77 (Q): CB 28.026 28.026 28.520 -0.494 RESID 77 (Q): H 7.252 7.252 8.547 -1.295 RESID 78 (Y): N 119.637 119.637 121.688 -2.051 RESID 78 (Y): HA 4.089 4.089 4.344 -0.255 RESID 78 (Y): C 177.300 177.300 177.357 -0.057 RESID 78 (Y): CA 61.104 61.104 60.849 0.255 RESID 78 (Y): CB 38.676 38.676 38.463 0.213 RESID 78 (Y): H 7.546 7.546 7.849 -0.303 RESID 79 (M): N 117.108 117.108 118.978 -1.870 RESID 79 (M): HA 3.733 3.733 3.943 -0.210 RESID 79 (M): C 169.500 169.500 177.943 -8.443 RESID 79 (M): CA 55.881 55.881 57.084 -1.203 RESID 79 (M): CB 31.061 31.061 32.225 -1.164 RESID 79 (M): H 8.167 8.167 8.365 -0.198 RESID 80 (K): N 120.568 120.568 119.106 1.462 RESID 80 (K): HA 3.958 3.958 4.036 -0.078 RESID 80 (K): C 178.100 178.100 179.099 -0.999 RESID 80 (K): CA 58.844 58.844 58.663 0.181 RESID 80 (K): CB 32.027 32.027 31.706 0.321 RESID 80 (K): H 8.287 8.287 8.471 -0.184 RESID 81 (E): N 119.434 119.434 120.319 -0.885 RESID 81 (E): HA 3.987 3.987 3.976 0.011 RESID 81 (E): C 178.400 178.400 178.908 -0.508 RESID 81 (E): CA 58.205 58.205 59.608 -1.403 RESID 81 (E): CB 29.297 29.297 29.370 -0.073 RESID 81 (E): H 7.466 7.466 8.079 -0.613 RESID 82 (K): N 119.075 119.075 118.124 0.951 RESID 82 (K): HA 3.944 3.944 3.941 0.003 RESID 82 (K): CA 56.567 56.567 57.671 -1.104 RESID 82 (K): CB 31.055 31.055 32.007 -0.952 RESID 82 (K): H 7.665 7.665 7.777 -0.112 RESID 83 (N): N 118.984 118.984 116.908 2.076 RESID 83 (N): HA 4.533 4.533 4.473 0.060 RESID 83 (N): C 177.400 177.400 176.828 0.572 RESID 83 (N): CA 54.286 54.286 55.913 -1.627 RESID 83 (N): CB 39.094 39.094 38.602 0.492 RESID 83 (N): H 7.873 7.873 7.917 -0.044 RESID 84 (D): N 121.016 121.016 116.936 4.080 RESID 84 (D): HA 4.482 4.482 4.718 -0.236 RESID 84 (D): CA 54.956 54.956 54.934 0.022 RESID 84 (D): CB 40.994 40.994 40.682 0.312 RESID 84 (D): H 7.934 7.934 7.797 0.137 RESID 85 (E): N 120.466 120.466 118.302 2.164 RESID 85 (E): HA 4.107 4.107 4.250 -0.143 RESID 85 (E): CA 56.722 56.722 57.388 -0.666 RESID 85 (E): CB 30.231 30.231 30.597 -0.366 RESID 85 (E): H 7.866 7.866 7.587 0.279 RESID 86 (N): N 120.117 120.117 118.715 1.402 RESID 86 (N): HA 4.752 4.752 5.014 -0.262 RESID 86 (N): CA 51.239 51.239 51.308 -0.069 RESID 86 (N): CB 38.680 38.680 38.118 0.562 RESID 86 (N): H 8.025 8.025 7.488 0.537 RESID 87 (P): HA 4.358 4.358 4.319 0.039 RESID 87 (P): CA 62.726 62.726 63.826 -1.100 RESID 87 (P): CB 31.865 31.865 31.877 -0.012 RESID 88 (S): N 117.728 117.728 118.045 -0.317 RESID 88 (S): CA 56.104 56.104 56.444 -0.340 RESID 88 (S): CB 63.529 63.529 62.980 0.549 RESID 88 (S): H 8.127 8.127 9.162 -1.035 RESID 89 (P): HA 4.118 4.118 4.518 -0.400 RESID 89 (P): C 178.100 178.100 176.929 1.171 RESID 89 (P): CA 65.267 65.267 62.959 2.308 RESID 89 (P): CB 31.768 31.768 30.128 1.640 RESID 90 (E): N 118.598 118.598 120.432 -1.834 RESID 90 (E): HA 4.013 4.013 3.912 0.101 RESID 90 (E): C 178.500 178.500 178.616 -0.116 RESID 90 (E): CA 59.204 59.204 59.210 -0.006 RESID 90 (E): CB 29.188 29.188 28.353 0.835 RESID 90 (E): H 8.457 8.457 8.335 0.122 RESID 91 (Q): N 120.629 120.629 119.251 1.378 RESID 91 (Q): HA 4.060 4.060 3.999 0.061 RESID 91 (Q): C 178.200 178.200 178.097 0.103 RESID 91 (Q): CA 57.928 57.928 57.840 0.088 RESID 91 (Q): CB 28.938 28.938 28.146 0.792 RESID 91 (Q): H 7.823 7.823 8.224 -0.401 RESID 92 (L): N 120.262 120.262 120.407 -0.145 RESID 92 (L): HA 3.701 3.701 3.766 -0.065 RESID 92 (L): C 177.700 177.700 178.392 -0.692 RESID 92 (L): CA 57.184 57.184 57.464 -0.280 RESID 92 (L): CB 41.137 41.137 41.813 -0.676 RESID 92 (L): H 7.962 7.962 7.875 0.087 RESID 93 (N): N 117.378 117.378 115.978 1.400 RESID 93 (N): HA 4.401 4.401 4.265 0.136 RESID 93 (N): C 177.600 177.600 176.466 1.134 RESID 93 (N): CA 56.630 56.630 56.055 0.575 RESID 93 (N): CB 38.732 38.732 38.615 0.117 RESID 93 (N): H 8.258 8.258 7.996 0.262 RESID 94 (E): N 120.196 120.196 121.377 -1.181 RESID 94 (E): HA 4.032 4.032 4.100 -0.068 RESID 94 (E): C 178.800 178.800 179.190 -0.390 RESID 94 (E): CA 59.097 59.097 59.387 -0.290 RESID 94 (E): CB 29.446 29.446 29.762 -0.316 RESID 94 (E): H 7.732 7.732 7.586 0.146 RESID 95 (I): N 120.690 120.690 119.632 1.058 RESID 95 (I): HA 3.746 3.746 3.764 -0.018 RESID 95 (I): C 178.500 178.500 178.119 0.381 RESID 95 (I): CA 64.361 64.361 63.200 1.161 RESID 95 (I): CB 38.351 38.351 36.620 1.731 RESID 95 (I): H 7.655 7.655 8.099 -0.444 RESID 96 (F): N 119.593 119.593 117.784 1.809 RESID 96 (F): HA 4.208 4.208 4.148 0.060 RESID 96 (F): C 177.500 177.500 177.858 -0.358 RESID 96 (F): CA 58.841 58.841 59.760 -0.919 RESID 96 (F): CB 37.592 37.592 37.647 -0.055 RESID 96 (F): H 8.372 8.372 7.616 0.756 RESID 97 (S): N 113.979 113.979 113.547 0.432 RESID 97 (S): HA 4.131 4.131 4.399 -0.268 RESID 97 (S): C 175.900 175.900 175.113 0.787 RESID 97 (S): CA 61.348 61.348 60.385 0.963 RESID 97 (S): CB 63.133 63.133 63.076 0.057 RESID 97 (S): H 8.066 8.066 7.909 0.157 RESID 98 (T): N 114.590 114.590 116.652 -2.062 RESID 98 (T): HA 4.218 4.218 4.235 -0.017 RESID 98 (T): C 176.000 176.000 175.653 0.347 RESID 98 (T): CA 64.178 64.178 65.022 -0.844 RESID 98 (T): CB 69.359 69.359 69.604 -0.245 RESID 98 (T): H 7.558 7.558 7.563 -0.005 RESID 99 (I): N 119.971 119.971 117.414 2.557 RESID 99 (I): HA 4.022 4.022 4.279 -0.257 RESID 99 (I): C 176.200 176.200 177.123 -0.923 RESID 99 (I): CA 62.832 62.832 63.349 -0.517 RESID 99 (I): CB 38.723 38.723 37.838 0.885 RESID 99 (I): H 7.710 7.710 8.404 -0.694 RESID 100 (A): N 124.270 124.270 122.843 1.427 RESID 100 (A): HA 4.118 4.118 4.025 0.093 RESID 100 (A): CA 52.661 52.661 52.705 -0.044 RESID 100 (A): CB 18.923 18.923 17.286 1.637 RESID 100 (A): H 8.022 8.022 7.691 0.331 RESID 101 (A): N 121.274 121.274 122.631 -1.357 RESID 101 (A): HA 4.109 4.109 3.955 0.154 RESID 101 (A): CA 53.408 53.408 54.545 -1.137 RESID 101 (A): CB 18.232 18.232 18.552 -0.320 RESID 101 (A): H 7.453 7.453 8.097 -0.644 RESID 102 (G): N 108.895 108.895 103.934 4.961 RESID 102 (G): C 174.400 174.400 173.720 0.680 RESID 102 (G): CA 45.494 45.494 45.063 0.431 RESID 102 (G): H 8.505 8.505 8.319 0.186 RESID 103 (K): N 120.273 120.273 120.690 -0.417 RESID 103 (K): HA 4.492 4.492 4.848 -0.356 RESID 103 (K): C 176.400 176.400 175.848 0.552 RESID 103 (K): CA 55.928 55.928 54.654 1.274 RESID 103 (K): CB 33.927 33.927 34.798 -0.871 RESID 103 (K): H 7.840 7.840 8.178 -0.338 RESID 104 (D): N 120.706 120.706 118.093 2.613 RESID 104 (D): HA 4.499 4.499 4.641 -0.142 RESID 104 (D): C 175.300 175.300 176.294 -0.994 RESID 104 (D): CA 54.989 54.989 55.888 -0.899 RESID 104 (D): CB 41.292 41.292 41.691 -0.399 RESID 104 (D): H 8.533 8.533 8.705 -0.172 RESID 105 (S): N 111.957 111.957 114.678 -2.721 RESID 105 (S): HA 4.798 4.798 5.008 -0.210 RESID 105 (S): C 174.400 174.400 173.766 0.634 RESID 105 (S): CA 57.085 57.085 56.569 0.516 RESID 105 (S): CB 64.825 64.825 65.521 -0.696 RESID 105 (S): H 7.593 7.593 7.700 -0.107 RESID 106 (I): N 117.998 117.998 123.133 -5.135 RESID 106 (I): HA 4.881 4.881 4.692 0.189 RESID 106 (I): CA 58.828 58.828 59.109 -0.281 RESID 106 (I): CB 41.368 41.368 42.233 -0.865 RESID 106 (I): H 8.603 8.603 9.104 -0.501 RESID 107 (T): HA 4.861 4.861 4.900 -0.039 RESID 107 (T): CA 59.889 59.889 60.189 -0.300 RESID 107 (T): CB 72.297 72.297 71.764 0.533 RESID 108 (E): N 122.308 122.308 122.602 -0.294 RESID 108 (E): HA 3.977 3.977 4.003 -0.026 RESID 108 (E): CA 60.890 60.890 60.925 -0.035 RESID 108 (E): CB 29.526 29.526 28.852 0.673 RESID 108 (E): H 9.466 9.466 9.288 0.178 RESID 109 (T): N 115.054 115.054 107.696 7.358 RESID 109 (T): HA 3.996 3.996 4.202 -0.206 RESID 109 (T): CA 66.447 66.447 65.297 1.150 RESID 109 (T): CB 68.440 68.440 68.052 0.389 RESID 109 (T): H 8.056 8.056 8.262 -0.206 RESID 110 (D): N 122.782 122.782 121.132 1.650 RESID 110 (D): HA 4.239 4.239 4.626 -0.387 RESID 110 (D): CA 57.660 57.660 55.974 1.686 RESID 110 (D): CB 41.009 41.009 41.372 -0.363 RESID 110 (D): H 7.724 7.724 7.922 -0.198 RESID 111 (M): N 118.815 118.815 117.879 0.936 RESID 111 (M): HA 3.697 3.697 4.397 -0.700 RESID 111 (M): CA 60.349 60.349 58.258 2.091 RESID 111 (M): CB 34.330 34.330 33.518 0.812 RESID 111 (M): H 7.838 7.838 7.901 -0.063 RESID 112 (Q): N 119.936 119.936 120.417 -0.481 RESID 112 (Q): HA 4.003 4.003 4.033 -0.030 RESID 112 (Q): CA 58.941 58.941 59.049 -0.108 RESID 112 (Q): CB 28.308 28.308 28.211 0.097 RESID 112 (Q): H 8.306 8.306 8.597 -0.291 RESID 113 (K): N 122.060 122.060 116.996 5.064 RESID 113 (K): HA 3.978 3.978 4.107 -0.129 RESID 113 (K): CA 58.991 58.991 57.453 1.538 RESID 113 (K): CB 32.169 32.169 32.069 0.100 RESID 113 (K): H 8.372 8.372 7.983 0.389 RESID 114 (A): N 119.673 119.673 121.051 -1.378 RESID 114 (A): HA 4.253 4.253 4.282 -0.029 RESID 114 (A): C 177.400 177.400 177.665 -0.265 RESID 114 (A): CA 52.116 52.116 51.566 0.549 RESID 114 (A): CB 19.202 19.202 18.356 0.846 RESID 114 (A): H 7.403 7.403 7.348 0.055 RESID 115 (G): N 131.200 131.200 107.474 23.726 RESID 115 (G): C 175.300 175.300 174.534 0.766 RESID 115 (G): CA 45.484 45.484 45.624 -0.140 RESID 115 (G): H 7.735 7.735 7.638 0.097 RESID 116 (M): N 118.811 118.811 118.476 0.335 RESID 116 (M): HA 4.225 4.225 4.501 -0.276 RESID 116 (M): C 175.600 175.600 175.495 0.105 RESID 116 (M): CA 56.950 56.950 54.853 2.097 RESID 116 (M): CB 33.851 33.851 34.109 -0.258 RESID 116 (M): H 7.489 7.489 7.420 0.069 RESID 117 (S): N 118.393 118.393 115.622 2.771 RESID 117 (S): HA 4.374 4.374 4.580 -0.206 RESID 117 (S): C 174.800 174.800 175.314 -0.514 RESID 117 (S): CA 56.930 56.930 56.499 0.431 RESID 117 (S): CB 65.623 65.623 65.834 -0.211 RESID 117 (S): H 8.537 8.537 8.154 0.383 RESID 118 (A): N 124.185 124.185 126.156 -1.971 RESID 118 (A): HA 3.946 3.946 4.247 -0.301 RESID 118 (A): C 170.200 170.200 179.710 -9.510 RESID 118 (A): CA 55.627 55.627 54.693 0.934 RESID 118 (A): CB 17.964 17.964 18.577 -0.613 RESID 118 (A): H 8.824 8.824 8.947 -0.123 RESID 119 (E): N 117.484 117.484 118.397 -0.913 RESID 119 (E): HA 3.954 3.954 4.095 -0.141 RESID 119 (E): C 169.700 169.700 178.173 -8.473 RESID 119 (E): CA 60.016 60.016 59.103 0.913 RESID 119 (E): CB 28.990 28.990 28.880 0.110 RESID 119 (E): H 8.747 8.747 8.968 -0.221 RESID 120 (Q): N 121.575 121.575 117.831 3.744 RESID 120 (Q): HA 3.932 3.932 4.240 -0.308 RESID 120 (Q): C 177.900 177.900 178.097 -0.197 RESID 120 (Q): CA 59.022 59.022 58.040 0.982 RESID 120 (Q): CB 28.870 28.870 29.611 -0.741 RESID 120 (Q): H 7.716 7.716 7.629 0.087 RESID 121 (I): N 120.829 120.829 121.235 -0.406 RESID 121 (I): HA 3.511 3.511 3.601 -0.090 RESID 121 (I): CA 65.948 65.948 65.989 -0.041 RESID 121 (I): CB 38.026 38.026 37.782 0.244 RESID 121 (I): H 8.282 8.282 8.549 -0.267 RESID 122 (E): N 119.183 119.183 117.486 1.697 RESID 122 (E): HA 3.760 3.760 4.043 -0.283 RESID 122 (E): C 178.900 178.900 178.896 0.004 RESID 122 (E): CA 59.188 59.188 59.210 -0.022 RESID 122 (E): CB 28.963 28.963 28.956 0.007 RESID 122 (E): H 8.192 8.192 8.179 0.013 RESID 123 (Y): N 120.766 120.766 120.704 0.062 RESID 123 (Y): HA 4.010 4.010 4.322 -0.312 RESID 123 (Y): C 177.700 177.700 177.226 0.474 RESID 123 (Y): CA 61.797 61.797 61.680 0.117 RESID 123 (Y): CB 37.919 37.919 39.047 -1.128 RESID 123 (Y): H 7.637 7.637 7.702 -0.065 RESID 124 (V): N 122.269 122.269 119.657 2.612 RESID 124 (V): HA 3.139 3.139 3.554 -0.415 RESID 124 (V): C 170.900 170.900 178.263 -7.363 RESID 124 (V): CA 67.172 67.172 66.587 0.585 RESID 124 (V): CB 31.308 31.308 31.029 0.279 RESID 124 (V): H 7.976 7.976 8.634 -0.658 RESID 125 (K): N 117.140 117.140 119.181 -2.041 RESID 125 (K): HA 3.189 3.189 3.881 -0.692 RESID 125 (K): CA 58.878 58.878 59.538 -0.661 RESID 125 (K): CB 32.179 32.179 32.451 -0.272 RESID 125 (K): H 7.967 7.967 8.553 -0.586 RESID 126 (A): N 118.076 118.076 119.423 -1.347 RESID 126 (A): HA 4.174 4.174 4.285 -0.111 RESID 126 (A): C 178.500 178.500 178.804 -0.304 RESID 126 (A): CA 52.910 52.910 54.291 -1.381 RESID 126 (A): CB 19.425 19.425 19.574 -0.149 RESID 126 (A): H 7.386 7.386 7.476 -0.090 RESID 127 (N): N 114.608 114.608 117.580 -2.972 RESID 127 (N): HA 4.647 4.647 4.533 0.114 RESID 127 (N): C 173.900 173.900 176.160 -2.260 RESID 127 (N): CA 54.749 54.749 55.676 -0.927 RESID 127 (N): CB 41.696 41.696 39.311 2.385 RESID 127 (N): H 7.276 7.276 8.292 -1.016 RESID 128 (L): N 122.909 122.909 121.015 1.894 RESID 128 (L): HA 4.529 4.529 4.601 -0.072 RESID 128 (L): CA 53.867 53.867 53.190 0.677 RESID 128 (L): CB 41.539 41.539 40.824 0.715 RESID 128 (L): H 7.985 7.985 8.041 -0.056 RESID 129 (P): HA 4.448 4.448 4.360 0.088 RESID 129 (P): C 177.500 177.500 176.560 0.940 RESID 129 (P): CA 62.193 62.193 63.867 -1.673 RESID 129 (P): CB 32.142 32.142 29.755 2.387 RESID 130 (Q): N 122.257 122.257 122.496 -0.239 RESID 130 (Q): HA 4.110 4.110 4.237 -0.127 RESID 130 (Q): CA 56.201 56.201 57.177 -0.976 RESID 130 (Q): CB 30.013 30.013 29.206 0.807 RESID 130 (Q): H 8.493 8.493 8.418 0.075 RESID 131 (K): N 125.905 125.905 120.696 5.209 RESID 131 (K): HA 4.181 4.181 4.127 0.054 RESID 131 (K): C 176.400 176.400 176.091 0.309 RESID 131 (K): CA 56.137 56.137 56.441 -0.303 RESID 131 (K): CB 35.078 35.078 30.708 4.370 RESID 131 (K): H 8.180 8.180 8.056 0.124 RESID 132 (G): N 123.073 123.073 112.353 10.720 RESID 132 (G): H 8.071 8.071 7.586 0.485 RESID 133 (D): CA 54.013 54.013 54.717 -0.703 RESID 133 (D): CB 40.622 40.622 39.903 0.719 RESID 134 (G): N 108.689 108.689 112.576 -3.887 RESID 134 (G): CA 45.194 45.194 45.496 -0.302 RESID 134 (G): H 7.729 7.729 7.968 -0.239 RESID 135 (Y): HA 4.723 4.723 5.040 -0.317 RESID 135 (Y): C 175.300 175.300 174.169 1.131 RESID 135 (Y): CA 58.138 58.138 56.520 1.618 RESID 135 (Y): CB 40.943 40.943 40.253 0.690 RESID 136 (D): N 122.768 122.768 124.821 -2.053 RESID 136 (D): HA 4.547 4.547 4.613 -0.066 RESID 136 (D): C 175.100 175.100 177.276 -2.176 RESID 136 (D): CA 52.882 52.882 53.785 -0.903 RESID 136 (D): CB 41.308 41.308 40.972 0.336 RESID 136 (D): H 8.737 8.737 8.290 0.447 RESID 137 (Y): N 124.052 124.052 126.160 -2.108 RESID 137 (Y): HA 4.218 4.218 4.062 0.156 RESID 137 (Y): C 176.000 176.000 175.921 0.079 RESID 137 (Y): CA 58.786 58.786 59.588 -0.802 RESID 137 (Y): CB 38.481 38.481 37.465 1.016 RESID 137 (Y): H 7.526 7.526 8.041 -0.515 RESID 138 (A): N 124.484 124.484 121.429 3.055 RESID 138 (A): HA 3.867 3.867 3.900 -0.033 RESID 138 (A): CA 54.520 54.520 52.734 1.786 RESID 138 (A): CB 18.142 18.142 16.956 1.187 RESID 138 (A): H 7.839 7.839 7.779 0.060 RESID 139 (A): N 119.418 119.418 122.695 -3.277 RESID 139 (A): HA 4.070 4.070 4.094 -0.024 RESID 139 (A): CA 53.304 53.304 55.002 -1.698 RESID 139 (A): CB 18.856 18.856 18.500 0.356 RESID 139 (A): H 7.632 7.632 7.836 -0.204 RESID 140 (W): N 119.411 119.411 118.831 0.580 RESID 140 (W): HA 4.443 4.443 4.352 0.091 RESID 140 (W): C 169.900 169.900 177.751 -7.851 RESID 140 (W): CA 58.403 58.403 61.846 -3.442 RESID 140 (W): CB 30.053 30.053 29.682 0.371 RESID 140 (W): H 7.618 7.618 7.662 -0.044 RESID 141 (V): N 119.003 119.003 117.845 1.158 RESID 141 (V): HA 3.788 3.788 3.678 0.110 RESID 141 (V): C 177.600 177.600 176.634 0.966 RESID 141 (V): CA 62.843 62.843 63.825 -0.982 RESID 141 (V): CB 32.438 32.438 32.211 0.228 RESID 141 (V): H 7.715 7.715 7.473 0.242 RESID 142 (K): N 123.396 123.396 119.985 3.411 RESID 142 (K): HA 4.183 4.183 4.279 -0.096 RESID 142 (K): CA 56.610 56.610 56.163 0.447 RESID 142 (K): CB 32.952 32.952 33.623 -0.671 RESID 142 (K): H 7.655 7.655 8.452 -0.797 RESID 143 (T): N 114.838 114.838 112.934 1.904 RESID 143 (T): HA 4.262 4.262 4.002 0.260 RESID 143 (T): CA 61.601 61.601 63.148 -1.547 RESID 143 (T): CB 69.843 69.843 66.764 3.079 RESID 143 (T): H 7.904 7.904 7.872 0.032 N HA C CA CB H RESID 3 (S): 4.180 ----- 0.893 -3.117 1.125 -0.655 RESID 4 (S): -4.903 -0.120 -0.559 -0.382 0.352 0.181 RESID 5 (G): -3.496 ----- 2.802 0.405 ----- -0.464 RESID 6 (V): -1.104 0.052 ----- 1.054 -0.959 0.399 RESID 7 (T): 0.679 -0.328 ----- 1.719 0.844 0.053 RESID 8 (A): -1.359 -0.192 ----- 0.297 -0.941 -0.038 RESID 9 (E): 0.947 -0.124 -9.603 0.504 -0.093 0.049 RESID 10 (Q): 1.885 -0.578 -0.884 -0.552 0.106 0.138 RESID 11 (M): 1.371 -0.403 0.947 0.014 -0.857 0.351 RESID 12 (Q): -0.012 -0.219 0.632 0.380 -1.847 -0.195 RESID 13 (E): 1.898 -0.205 -8.920 1.028 -0.745 -0.592 RESID 14 (F): -1.630 0.134 0.972 -1.924 -1.486 -0.156 RESID 15 (K): 3.248 0.139 0.627 1.342 0.293 0.911 RESID 16 (Q): 0.771 -0.065 -8.447 1.016 -1.420 0.334 RESID 17 (S): -0.626 0.009 -2.155 -0.458 -0.578 -0.081 RESID 18 (F): 4.056 -1.256 -0.065 3.051 1.352 0.101 RESID 19 (D): -5.743 0.643 0.545 -0.240 -0.291 0.895 RESID 20 (A): -0.044 -0.109 -8.810 0.279 -0.627 -0.147 RESID 21 (F): -0.989 -0.308 -0.063 0.707 -0.104 -0.193 RESID 22 (D): 2.019 -0.426 1.366 -1.539 -4.846 -0.237 RESID 23 (G): 3.128 ----- -0.130 1.722 ----- -1.110 RESID 24 (N): -5.821 -0.160 0.796 -1.518 -3.349 -0.820 RESID 25 (H): 0.711 -0.517 -0.604 -0.101 -0.322 -1.279 RESID 26 (D): -2.425 0.026 ----- -2.523 -0.629 -0.360 RESID 27 (G): 7.069 ----- 0.223 1.188 ----- 2.305 RESID 28 (I): 4.349 0.426 2.552 -0.776 1.854 0.486 RESID 29 (L): 4.798 0.485 1.067 -0.957 -4.416 0.346 RESID 30 (D): 4.534 -0.339 -1.752 0.312 -4.361 -0.181 RESID 31 (K): -4.763 -0.423 -8.561 1.415 1.063 -0.507 RESID 32 (L): 0.518 0.073 -0.916 -1.044 -0.051 -0.220 RESID 33 (E): 4.941 0.008 ----- -0.911 2.232 0.216 RESID 34 (F): -3.052 -0.140 -0.822 0.784 -2.441 0.913 RESID 35 (R): 2.229 -0.706 0.654 -0.420 -0.392 -1.449 RESID 36 (S): -0.452 -0.207 ----- -0.628 -0.052 -0.134 RESID 37 (C): 2.911 -0.725 ----- -2.806 -0.668 -0.294 RESID 38 (L): -1.759 0.137 -8.423 0.476 0.495 -0.262 RESID 39 (S): -0.886 -0.449 0.620 -0.155 -0.352 -0.148 RESID 40 (S): 1.510 -0.092 -0.110 0.298 -0.144 -0.301 RESID 41 (M): -0.757 -0.105 -0.384 0.667 1.330 -0.579 RESID 42 (G): 0.719 ----- 0.584 0.002 ----- -0.410 RESID 43 (L): -1.510 -0.146 -1.006 -0.268 0.110 -0.288 RESID 44 (I): -0.693 -0.088 0.565 -1.210 2.051 -0.623 RESID 45 (D): -4.280 -0.324 0.037 1.297 -4.137 -0.220 RESID 46 (I): 0.633 -0.178 0.390 -0.288 0.963 -0.598 RESID 47 (D): 3.729 0.167 -0.620 -2.621 0.156 0.218 RESID 48 (F): 2.781 -0.189 0.990 0.648 0.476 0.550 RESID 49 (T): -2.282 -0.302 0.475 1.127 0.171 0.233 RESID 50 (G): -1.512 ----- ----- 0.506 ----- -0.610 RESID 51 (G): -1.038 ----- ----- 0.851 ----- -0.737 RESID 52 (E): 1.225 -0.103 0.491 -0.726 0.460 -0.329 RESID 53 (D): 5.161 -0.042 -1.668 -0.615 0.179 0.673 RESID 54 (A): 1.087 -0.412 -8.144 0.725 0.114 -0.316 RESID 55 (Q): 0.422 0.002 0.979 0.280 -0.179 -0.137 RESID 56 (Y): 1.406 -0.190 -0.436 1.970 -1.420 0.315 RESID 57 (D): -1.353 -0.524 -0.448 -0.572 -0.228 0.565 RESID 58 (A): -1.281 -0.115 -8.629 0.272 -0.593 -0.614 RESID 59 (I): 3.211 -0.188 0.880 1.481 0.335 -0.396 RESID 60 (Y): -1.485 -0.699 1.025 3.165 -0.126 -0.239 RESID 61 (N): 1.245 -0.250 0.573 0.013 -0.798 0.148 RESID 62 (N): 2.842 -0.296 ----- 0.734 -0.694 0.021 RESID 63 (V): 0.116 -0.395 ----- 2.348 -0.181 0.247 RESID 64 (T): -7.624 0.336 1.884 -1.002 0.551 0.257 RESID 65 (K): -3.891 -0.550 -0.790 0.004 -2.307 -0.671 RESID 66 (G): -2.350 ----- 0.964 -1.093 ----- 0.163 RESID 67 (E): 0.146 -0.342 -0.277 1.190 0.868 -0.216 RESID 68 (N): -2.962 0.432 -0.143 -2.756 -0.713 -0.472 RESID 69 (G): 4.502 ----- -0.860 -0.573 ----- -0.871 RESID 70 (V): 4.365 -1.212 0.135 2.239 2.412 1.151 RESID 71 (S): 1.207 0.025 -1.166 0.029 -0.569 0.744 RESID 72 (F): 3.410 -0.506 -0.627 0.056 -0.562 0.577 RESID 73 (D): -2.040 -0.597 0.978 1.115 -0.721 0.381 RESID 74 (N): 0.418 -0.222 -0.222 -1.313 -1.541 -0.107 RESID 75 (Y): 5.185 -0.127 -1.048 0.572 0.738 0.156 RESID 76 (V): 2.436 -1.142 -1.086 1.604 0.472 0.673 RESID 77 (Q): -3.029 -0.279 -0.435 -0.254 -0.494 -1.295 RESID 78 (Y): -2.051 -0.255 -0.057 0.255 0.213 -0.303 RESID 79 (M): -1.870 -0.210 -8.443 -1.203 -1.164 -0.198 RESID 80 (K): 1.462 -0.078 -0.999 0.181 0.321 -0.184 RESID 81 (E): -0.885 0.011 -0.508 -1.403 -0.073 -0.613 RESID 82 (K): 0.951 0.003 ----- -1.104 -0.952 -0.112 RESID 83 (N): 2.076 0.060 0.572 -1.627 0.492 -0.044 RESID 84 (D): 4.080 -0.236 ----- 0.022 0.312 0.137 RESID 85 (E): 2.164 -0.143 ----- -0.666 -0.366 0.279 RESID 86 (N): 1.402 -0.262 ----- -0.069 0.562 0.537 RESID 87 (P): ----- 0.039 ----- -1.100 -0.012 ----- RESID 88 (S): -0.317 ----- ----- -0.340 0.549 -1.035 RESID 89 (P): ----- -0.400 1.171 2.308 1.640 ----- RESID 90 (E): -1.834 0.101 -0.116 -0.006 0.835 0.122 RESID 91 (Q): 1.378 0.061 0.103 0.088 0.792 -0.401 RESID 92 (L): -0.145 -0.065 -0.692 -0.280 -0.676 0.087 RESID 93 (N): 1.400 0.136 1.134 0.575 0.117 0.262 RESID 94 (E): -1.181 -0.068 -0.390 -0.290 -0.316 0.146 RESID 95 (I): 1.058 -0.018 0.381 1.161 1.731 -0.444 RESID 96 (F): 1.809 0.060 -0.358 -0.919 -0.055 0.756 RESID 97 (S): 0.432 -0.268 0.787 0.963 0.057 0.157 RESID 98 (T): -2.062 -0.017 0.347 -0.844 -0.245 -0.005 RESID 99 (I): 2.557 -0.257 -0.923 -0.517 0.885 -0.694 RESID 100 (A): 1.427 0.093 ----- -0.044 1.637 0.331 RESID 101 (A): -1.357 0.154 ----- -1.137 -0.320 -0.644 RESID 102 (G): 4.961 ----- 0.680 0.431 ----- 0.186 RESID 103 (K): -0.417 -0.356 0.552 1.274 -0.871 -0.338 RESID 104 (D): 2.613 -0.142 -0.994 -0.899 -0.399 -0.172 RESID 105 (S): -2.721 -0.210 0.634 0.516 -0.696 -0.107 RESID 106 (I): -5.135 0.189 ----- -0.281 -0.865 -0.501 RESID 107 (T): ----- -0.039 ----- -0.300 0.533 ----- RESID 108 (E): -0.294 -0.026 ----- -0.035 0.673 0.178 RESID 109 (T): 7.358 -0.206 ----- 1.150 0.389 -0.206 RESID 110 (D): 1.650 -0.387 ----- 1.686 -0.363 -0.198 RESID 111 (M): 0.936 -0.700 ----- 2.091 0.812 -0.063 RESID 112 (Q): -0.481 -0.030 ----- -0.108 0.097 -0.291 RESID 113 (K): 5.064 -0.129 ----- 1.538 0.100 0.389 RESID 114 (A): -1.378 -0.029 -0.265 0.549 0.846 0.055 RESID 115 (G): 23.726 ----- 0.766 -0.140 ----- 0.097 RESID 116 (M): 0.335 -0.276 0.105 2.097 -0.258 0.069 RESID 117 (S): 2.771 -0.206 -0.514 0.431 -0.211 0.383 RESID 118 (A): -1.971 -0.301 -9.510 0.934 -0.613 -0.123 RESID 119 (E): -0.913 -0.141 -8.473 0.913 0.110 -0.221 RESID 120 (Q): 3.744 -0.308 -0.197 0.982 -0.741 0.087 RESID 121 (I): -0.406 -0.090 ----- -0.041 0.244 -0.267 RESID 122 (E): 1.697 -0.283 0.004 -0.022 0.007 0.013 RESID 123 (Y): 0.062 -0.312 0.474 0.117 -1.128 -0.065 RESID 124 (V): 2.612 -0.415 -7.363 0.585 0.279 -0.658 RESID 125 (K): -2.041 -0.692 ----- -0.661 -0.272 -0.586 RESID 126 (A): -1.347 -0.111 -0.304 -1.381 -0.149 -0.090 RESID 127 (N): -2.972 0.114 -2.260 -0.927 2.385 -1.016 RESID 128 (L): 1.894 -0.072 ----- 0.677 0.715 -0.056 RESID 129 (P): ----- 0.088 0.940 -1.673 2.387 ----- RESID 130 (Q): -0.239 -0.127 ----- -0.976 0.807 0.075 RESID 131 (K): 5.209 0.054 0.309 -0.303 4.370 0.124 RESID 132 (G): 10.720 ----- ----- ----- ----- 0.485 RESID 133 (D): ----- ----- ----- -0.703 0.719 ----- RESID 134 (G): -3.887 ----- ----- -0.302 ----- -0.239 RESID 135 (Y): ----- -0.317 1.131 1.618 0.690 ----- RESID 136 (D): -2.053 -0.066 -2.176 -0.903 0.336 0.447 RESID 137 (Y): -2.108 0.156 0.079 -0.802 1.016 -0.515 RESID 138 (A): 3.055 -0.033 ----- 1.786 1.187 0.060 RESID 139 (A): -3.277 -0.024 ----- -1.698 0.356 -0.204 RESID 140 (W): 0.580 0.091 -7.851 -3.442 0.371 -0.044 RESID 141 (V): 1.158 0.110 0.966 -0.982 0.228 0.242 RESID 142 (K): 3.411 -0.096 ----- 0.447 -0.671 -0.797 RESID 143 (T): 1.904 0.260 ----- -1.547 3.079 0.032 DATA CS_STAT_INFO N RMS: 3.559 ppm Count: 135 Average Difference: -0.675 +/- 3.507 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 145 Average Difference: 0.134 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 3.184 ppm Count: 104 Average Difference: 0.960 +/- 3.050 ppm DATA CS_STAT_INFO CA RMS: 1.187 ppm Count: 141 Average Difference: -0.024 +/- 1.191 ppm DATA CS_STAT_INFO CB RMS: 1.302 ppm Count: 129 Average Difference: 0.036 +/- 1.306 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 135 Average Difference: 0.078 +/- 0.507 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 174.557 4.343 RESID 2 (S): CA 57.200 57.200 58.190 -0.990 RESID 3 (S): N 121.400 121.400 119.006 2.394 RESID 3 (S): C 174.700 174.700 173.478 1.222 RESID 3 (S): CA 54.500 54.500 57.085 -2.585 RESID 3 (S): CB 63.800 63.800 65.079 -1.279 RESID 3 (S): H 7.600 7.600 8.091 -0.491 RESID 4 (S): N 118.232 118.232 117.612 0.620 RESID 4 (S): HA 4.352 4.352 4.323 0.029 RESID 4 (S): C 175.000 175.000 175.765 -0.765 RESID 4 (S): CA 58.739 58.739 59.476 -0.737 RESID 4 (S): CB 63.735 63.735 62.776 0.959 RESID 4 (S): H 8.245 8.245 8.523 -0.278 RESID 5 (G): N 111.015 111.015 115.027 -4.012 RESID 5 (G): C 175.900 175.900 173.743 2.157 RESID 5 (G): CA 45.178 45.178 45.579 -0.401 RESID 5 (G): H 8.282 8.282 8.641 -0.359 RESID 6 (V): N 119.582 119.582 121.562 -1.980 RESID 6 (V): HA 4.336 4.336 4.286 0.050 RESID 6 (V): CA 61.360 61.360 60.271 1.089 RESID 6 (V): CB 33.324 33.324 34.494 -1.170 RESID 6 (V): H 7.829 7.829 7.792 0.037 RESID 7 (T): N 118.152 118.152 114.866 3.286 RESID 7 (T): HA 4.319 4.319 4.804 -0.485 RESID 7 (T): CA 61.162 61.162 59.797 1.365 RESID 7 (T): CB 71.098 71.098 70.916 0.182 RESID 7 (T): H 8.366 8.366 8.610 -0.244 RESID 8 (A): N 124.443 124.443 129.613 -5.170 RESID 8 (A): HA 4.013 4.013 4.096 -0.083 RESID 8 (A): CA 55.321 55.321 55.354 -0.033 RESID 8 (A): CB 17.954 17.954 19.022 -1.068 RESID 8 (A): H 8.796 8.796 8.805 -0.009 RESID 9 (E): N 118.606 118.606 117.825 0.781 RESID 9 (E): HA 3.922 3.922 4.020 -0.098 RESID 9 (E): C 169.300 169.300 178.918 -9.618 RESID 9 (E): CA 60.093 60.093 59.426 0.667 RESID 9 (E): CB 28.933 28.933 29.121 -0.188 RESID 9 (E): H 8.646 8.646 8.491 0.155 RESID 10 (Q): N 121.225 121.225 120.012 1.213 RESID 10 (Q): HA 3.693 3.693 4.474 -0.781 RESID 10 (Q): C 177.800 177.800 178.772 -0.972 RESID 10 (Q): CA 58.328 58.328 58.584 -0.256 RESID 10 (Q): CB 28.672 28.672 28.773 -0.101 RESID 10 (Q): H 7.685 7.685 7.658 0.027 RESID 11 (M): N 118.608 118.608 117.633 0.975 RESID 11 (M): HA 4.312 4.312 4.712 -0.400 RESID 11 (M): C 178.800 178.800 178.062 0.738 RESID 11 (M): CA 57.764 57.764 57.998 -0.234 RESID 11 (M): CB 30.911 30.911 31.682 -0.771 RESID 11 (M): H 8.346 8.346 8.024 0.322 RESID 12 (Q): N 118.886 118.886 118.062 0.824 RESID 12 (Q): HA 4.054 4.054 4.304 -0.250 RESID 12 (Q): C 178.500 178.500 178.069 0.431 RESID 12 (Q): CA 58.776 58.776 58.086 0.690 RESID 12 (Q): CB 28.168 28.168 29.767 -1.599 RESID 12 (Q): H 7.737 7.737 7.962 -0.225 RESID 13 (E): N 121.503 121.503 120.951 0.552 RESID 13 (E): HA 4.057 4.057 4.103 -0.046 RESID 13 (E): C 170.100 170.100 178.985 -8.885 RESID 13 (E): CA 59.477 59.477 59.473 0.004 RESID 13 (E): CB 29.118 29.118 29.887 -0.769 RESID 13 (E): H 7.614 7.614 8.126 -0.512 RESID 14 (F): N 119.656 119.656 120.254 -0.598 RESID 14 (F): HA 5.120 5.120 4.523 0.597 RESID 14 (F): C 178.400 178.400 176.923 1.477 RESID 14 (F): CA 57.878 57.878 60.061 -2.183 RESID 14 (F): CB 37.830 37.830 39.242 -1.411 RESID 14 (F): H 8.661 8.661 8.763 -0.102 RESID 15 (K): N 121.752 121.752 120.027 1.725 RESID 15 (K): HA 4.030 4.030 2.811 1.219 RESID 15 (K): C 177.600 177.600 177.883 -0.283 RESID 15 (K): CA 59.095 59.095 59.115 -0.020 RESID 15 (K): CB 32.008 32.008 31.827 0.181 RESID 15 (K): H 8.620 8.620 7.489 1.131 RESID 16 (Q): N 117.648 117.648 118.003 -0.355 RESID 16 (Q): HA 4.132 4.132 3.876 0.256 RESID 16 (Q): C 169.500 169.500 178.818 -9.318 RESID 16 (Q): CA 59.172 59.172 58.195 0.977 RESID 16 (Q): CB 28.548 28.548 27.965 0.584 RESID 16 (Q): H 7.994 7.994 7.680 0.314 RESID 17 (S): N 115.990 115.990 116.502 -0.512 RESID 17 (S): HA 4.353 4.353 4.347 0.006 RESID 17 (S): C 175.100 175.100 176.832 -1.732 RESID 17 (S): CA 61.404 61.404 61.615 -0.211 RESID 17 (S): CB 62.851 62.851 63.095 -0.244 RESID 17 (S): H 8.238 8.238 8.089 0.149 RESID 18 (F): N 124.236 124.236 119.275 4.961 RESID 18 (F): HA 3.626 3.626 4.684 -1.058 RESID 18 (F): C 177.400 177.400 176.994 0.406 RESID 18 (F): CA 62.408 62.408 59.445 2.963 RESID 18 (F): CB 40.164 40.164 38.262 1.902 RESID 18 (F): H 8.605 8.605 7.802 0.803 RESID 19 (D): N 116.393 116.393 122.655 -6.262 RESID 19 (D): HA 4.297 4.297 3.960 0.337 RESID 19 (D): C 178.900 178.900 178.378 0.522 RESID 19 (D): CA 57.151 57.151 57.545 -0.394 RESID 19 (D): CB 40.100 40.100 39.804 0.296 RESID 19 (D): H 8.539 8.539 7.943 0.596 RESID 20 (A): N 121.291 121.291 120.186 1.105 RESID 20 (A): HA 3.865 3.865 3.931 -0.066 RESID 20 (A): C 169.300 169.300 178.347 -9.047 RESID 20 (A): CA 54.443 54.443 54.410 0.033 RESID 20 (A): CB 17.830 17.830 18.537 -0.707 RESID 20 (A): H 7.600 7.600 7.775 -0.175 RESID 21 (F): N 114.007 114.007 116.367 -2.360 RESID 21 (F): HA 4.287 4.287 4.694 -0.407 RESID 21 (F): C 175.000 175.000 176.414 -1.414 RESID 21 (F): CA 59.469 59.469 59.788 -0.319 RESID 21 (F): CB 39.508 39.508 40.387 -0.879 RESID 21 (F): H 7.308 7.308 7.622 -0.314 RESID 22 (D): N 122.514 122.514 121.062 1.452 RESID 22 (D): HA 4.402 4.402 4.776 -0.374 RESID 22 (D): C 177.500 177.500 177.693 -0.193 RESID 22 (D): CA 52.146 52.146 55.023 -2.877 RESID 22 (D): CB 38.170 38.170 43.059 -4.889 RESID 22 (D): H 7.356 7.356 8.509 -1.153 RESID 23 (G): N 111.760 111.760 114.030 -2.270 RESID 23 (G): C 174.300 174.300 175.161 -0.861 RESID 23 (G): CA 47.327 47.327 46.327 1.000 RESID 23 (G): H 7.578 7.578 8.802 -1.224 RESID 24 (N): N 113.459 113.459 118.687 -5.228 RESID 24 (N): HA 4.578 4.578 4.600 -0.022 RESID 24 (N): C 175.100 175.100 174.261 0.839 RESID 24 (N): CA 50.900 50.900 52.670 -1.770 RESID 24 (N): CB 36.737 36.737 40.153 -3.416 RESID 24 (N): H 7.506 7.506 8.627 -1.121 RESID 25 (H): N 115.226 115.226 116.885 -1.659 RESID 25 (H): HA 4.194 4.194 4.646 -0.452 RESID 25 (H): C 174.100 174.100 175.179 -1.079 RESID 25 (H): CA 56.193 56.193 56.772 -0.579 RESID 25 (H): CB 26.312 26.312 26.888 -0.576 RESID 25 (H): H 7.567 7.567 9.030 -1.463 RESID 26 (D): N 118.449 118.449 121.468 -3.019 RESID 26 (D): HA 4.650 4.650 4.627 0.023 RESID 26 (D): CA 53.145 53.145 54.295 -1.151 RESID 26 (D): CB 40.831 40.831 39.230 1.601 RESID 26 (D): H 8.209 8.209 8.665 -0.456 RESID 27 (G): N 113.412 113.412 105.451 7.961 RESID 27 (G): C 172.600 172.600 172.400 0.200 RESID 27 (G): CA 45.746 45.746 45.560 0.186 RESID 27 (G): H 10.418 10.418 8.653 1.765 RESID 28 (I): N 117.354 117.354 112.271 5.083 RESID 28 (I): HA 4.773 4.773 4.558 0.215 RESID 28 (I): C 175.500 175.500 172.869 2.631 RESID 28 (I): CA 58.674 58.674 58.752 -0.078 RESID 28 (I): CB 42.992 42.992 41.481 1.511 RESID 28 (I): H 7.656 7.656 7.365 0.291 RESID 29 (L): N 126.371 126.371 121.407 4.964 RESID 29 (L): HA 5.405 5.405 5.393 0.012 RESID 29 (L): C 176.000 176.000 174.908 1.092 RESID 29 (L): CA 52.435 52.435 52.894 -0.459 RESID 29 (L): CB 41.776 41.776 46.496 -4.720 RESID 29 (L): H 8.920 8.920 8.642 0.278 RESID 30 (D): N 125.973 125.973 125.541 0.432 RESID 30 (D): HA 4.658 4.658 4.768 -0.110 RESID 30 (D): C 174.700 174.700 176.540 -1.840 RESID 30 (D): CA 52.633 52.633 53.533 -0.900 RESID 30 (D): CB 40.606 40.606 43.618 -3.012 RESID 30 (D): H 9.230 9.230 8.862 0.368 RESID 31 (K): N 116.128 116.128 124.441 -8.313 RESID 31 (K): HA 3.583 3.583 4.122 -0.539 RESID 31 (K): C 170.100 170.100 178.150 -8.050 RESID 31 (K): CA 60.769 60.769 59.443 1.326 RESID 31 (K): CB 33.070 33.070 32.557 0.513 RESID 31 (K): H 8.140 8.140 8.707 -0.567 RESID 32 (L): N 120.781 120.781 116.882 3.899 RESID 32 (L): HA 4.126 4.126 4.034 0.092 RESID 32 (L): C 177.500 177.500 178.880 -1.380 RESID 32 (L): CA 57.668 57.668 57.305 0.363 RESID 32 (L): CB 41.405 41.405 40.810 0.594 RESID 32 (L): H 8.005 8.005 8.787 -0.782 RESID 33 (E): N 124.356 124.356 120.162 4.194 RESID 33 (E): HA 4.113 4.113 4.212 -0.099 RESID 33 (E): CA 59.037 59.037 58.045 0.992 RESID 33 (E): CB 31.189 31.189 29.287 1.903 RESID 33 (E): H 8.790 8.790 7.800 0.990 RESID 34 (F): N 118.327 118.327 121.909 -3.582 RESID 34 (F): HA 4.300 4.300 4.466 -0.166 RESID 34 (F): C 176.500 176.500 177.416 -0.916 RESID 34 (F): CA 59.766 59.766 59.600 0.166 RESID 34 (F): CB 36.975 36.975 39.171 -2.196 RESID 34 (F): H 9.487 9.487 8.871 0.616 RESID 35 (R): N 121.806 121.806 119.749 2.057 RESID 35 (R): HA 3.118 3.118 3.285 -0.167 RESID 35 (R): C 178.700 178.700 178.027 0.673 RESID 35 (R): CA 59.739 59.739 59.196 0.543 RESID 35 (R): CB 29.600 29.600 29.272 0.328 RESID 35 (R): H 7.099 7.099 8.323 -1.224 RESID 36 (S): N 115.789 115.789 115.781 0.008 RESID 36 (S): HA 3.957 3.957 4.505 -0.548 RESID 36 (S): CA 61.673 61.673 61.127 0.546 RESID 36 (S): CB 62.650 62.650 63.166 -0.516 RESID 36 (S): H 7.690 7.690 8.139 -0.449 RESID 37 (C): N 123.683 123.683 121.991 1.692 RESID 37 (C): HA 2.067 2.067 3.238 -1.171 RESID 37 (C): CA 61.148 61.148 63.067 -1.919 RESID 37 (C): CB 26.027 26.027 26.104 -0.077 RESID 37 (C): H 7.528 7.528 8.338 -0.810 RESID 38 (L): N 117.642 117.642 117.864 -0.222 RESID 38 (L): HA 3.701 3.701 3.883 -0.182 RESID 38 (L): C 170.300 170.300 178.679 -8.379 RESID 38 (L): CA 58.198 58.198 57.453 0.745 RESID 38 (L): CB 41.143 41.143 40.800 0.343 RESID 38 (L): H 7.901 7.901 7.972 -0.071 RESID 39 (S): N 115.268 115.268 116.512 -1.244 RESID 39 (S): HA 4.118 4.118 4.636 -0.518 RESID 39 (S): C 178.300 178.300 177.202 1.098 RESID 39 (S): CA 61.488 61.488 61.019 0.469 RESID 39 (S): CB 62.551 62.551 63.236 -0.685 RESID 39 (S): H 8.344 8.344 7.768 0.576 RESID 40 (S): N 119.842 119.842 119.257 0.585 RESID 40 (S): HA 4.253 4.253 4.352 -0.099 RESID 40 (S): C 175.800 175.800 176.098 -0.298 RESID 40 (S): CA 61.687 61.687 61.334 0.353 RESID 40 (S): CB 63.050 63.050 63.209 -0.159 RESID 40 (S): H 7.900 7.900 8.246 -0.346 RESID 41 (M): N 117.799 117.799 119.711 -1.912 RESID 41 (M): HA 4.427 4.427 4.499 -0.072 RESID 41 (M): C 176.200 176.200 176.490 -0.290 RESID 41 (M): CA 56.154 56.154 56.029 0.125 RESID 41 (M): CB 34.320 34.320 33.416 0.903 RESID 41 (M): H 7.364 7.364 8.051 -0.687 RESID 42 (G): N 107.942 107.942 106.963 0.979 RESID 42 (G): C 175.100 175.100 174.471 0.629 RESID 42 (G): CA 46.107 46.107 45.494 0.613 RESID 42 (G): H 7.741 7.741 7.853 -0.112 RESID 43 (L): N 118.548 118.548 120.575 -2.027 RESID 43 (L): HA 4.192 4.192 4.489 -0.297 RESID 43 (L): C 176.200 176.200 177.460 -1.260 RESID 43 (L): CA 55.772 55.772 56.312 -0.540 RESID 43 (L): CB 43.192 43.192 43.136 0.056 RESID 43 (L): H 7.721 7.721 7.949 -0.228 RESID 44 (I): N 112.479 112.479 113.949 -1.470 RESID 44 (I): HA 4.327 4.327 4.348 -0.021 RESID 44 (I): C 174.200 174.200 174.285 -0.085 RESID 44 (I): CA 58.969 58.969 59.990 -1.021 RESID 44 (I): CB 41.218 41.218 38.661 2.557 RESID 44 (I): H 7.024 7.024 7.710 -0.686 RESID 45 (D): N 123.389 123.389 127.664 -4.275 RESID 45 (D): HA 4.513 4.513 4.779 -0.266 RESID 45 (D): C 176.000 176.000 177.130 -1.130 RESID 45 (D): CA 54.284 54.284 51.896 2.388 RESID 45 (D): CB 41.201 41.201 43.350 -2.149 RESID 45 (D): H 8.424 8.424 8.692 -0.268 RESID 46 (I): N 121.098 121.098 124.102 -3.004 RESID 46 (I): HA 3.875 3.875 4.087 -0.212 RESID 46 (I): C 175.500 175.500 175.397 0.103 RESID 46 (I): CA 61.644 61.644 61.054 0.590 RESID 46 (I): CB 38.912 38.912 36.134 2.778 RESID 46 (I): H 7.972 7.972 8.475 -0.503 RESID 47 (D): N 123.479 123.479 122.828 0.651 RESID 47 (D): HA 4.530 4.530 4.274 0.256 RESID 47 (D): C 176.000 176.000 176.660 -0.660 RESID 47 (D): CA 53.801 53.801 56.715 -2.914 RESID 47 (D): CB 41.216 41.216 41.141 0.075 RESID 47 (D): H 8.138 8.138 7.612 0.526 RESID 48 (F): N 122.260 122.260 119.374 2.886 RESID 48 (F): HA 4.534 4.534 4.707 -0.173 RESID 48 (F): C 176.400 176.400 175.507 0.893 RESID 48 (F): CA 58.067 58.067 56.842 1.225 RESID 48 (F): CB 39.188 39.188 38.530 0.658 RESID 48 (F): H 8.174 8.174 8.116 0.058 RESID 49 (T): N 115.040 115.040 119.268 -4.228 RESID 49 (T): HA 4.188 4.188 4.311 -0.123 RESID 49 (T): C 175.500 175.500 175.858 -0.358 RESID 49 (T): CA 62.578 62.578 63.908 -1.330 RESID 49 (T): CB 69.866 69.866 69.042 0.824 RESID 49 (T): H 8.251 8.251 8.120 0.131 RESID 50 (G): N 111.084 111.084 116.816 -5.732 RESID 50 (G): CA 45.502 45.502 45.398 0.104 RESID 50 (G): H 7.848 7.848 9.459 -1.611 RESID 51 (G): N 109.185 109.185 108.503 0.682 RESID 51 (G): CA 45.027 45.027 45.454 -0.427 RESID 51 (G): H 8.053 8.053 7.932 0.121 RESID 52 (E): N 121.293 121.293 121.498 -0.205 RESID 52 (E): HA 4.180 4.180 4.080 0.100 RESID 52 (E): C 176.300 176.300 177.902 -1.602 RESID 52 (E): CA 56.886 56.886 58.962 -2.076 RESID 52 (E): CB 30.180 30.180 28.348 1.832 RESID 52 (E): H 8.283 8.283 7.846 0.437 RESID 53 (D): N 123.950 123.950 120.486 3.464 RESID 53 (D): HA 4.619 4.619 4.289 0.330 RESID 53 (D): C 176.200 176.200 177.599 -1.399 RESID 53 (D): CA 54.205 54.205 58.029 -3.824 RESID 53 (D): CB 41.734 41.734 40.630 1.104 RESID 53 (D): H 8.653 8.653 8.503 0.150 RESID 54 (A): N 125.053 125.053 120.788 4.265 RESID 54 (A): HA 4.090 4.090 4.136 -0.046 RESID 54 (A): C 170.500 170.500 179.833 -9.333 RESID 54 (A): CA 55.025 55.025 54.802 0.223 RESID 54 (A): CB 18.681 18.681 18.488 0.193 RESID 54 (A): H 8.274 8.274 8.331 -0.057 RESID 55 (Q): N 119.004 119.004 117.622 1.382 RESID 55 (Q): HA 4.059 4.059 4.041 0.018 RESID 55 (Q): C 178.700 178.700 178.085 0.615 RESID 55 (Q): CA 58.824 58.824 58.521 0.303 RESID 55 (Q): CB 28.216 28.216 28.444 -0.228 RESID 55 (Q): H 8.223 8.223 8.319 -0.096 RESID 56 (Y): N 120.546 120.546 122.274 -1.728 RESID 56 (Y): HA 4.151 4.151 4.211 -0.060 RESID 56 (Y): C 176.600 176.600 177.187 -0.587 RESID 56 (Y): CA 60.802 60.802 61.077 -0.275 RESID 56 (Y): CB 37.560 37.560 38.934 -1.374 RESID 56 (Y): H 8.210 8.210 7.715 0.495 RESID 57 (D): N 119.988 119.988 120.269 -0.281 RESID 57 (D): HA 3.835 3.835 4.530 -0.695 RESID 57 (D): C 178.100 178.100 178.481 -0.381 RESID 57 (D): CA 58.013 58.013 58.642 -0.629 RESID 57 (D): CB 40.070 40.070 40.454 -0.384 RESID 57 (D): H 8.399 8.399 8.894 -0.495 RESID 58 (A): N 120.051 120.051 122.267 -2.216 RESID 58 (A): HA 4.055 4.055 4.225 -0.170 RESID 58 (A): C 170.300 170.300 179.462 -9.162 RESID 58 (A): CA 55.069 55.069 55.079 -0.010 RESID 58 (A): CB 17.960 17.960 18.528 -0.568 RESID 58 (A): H 7.311 7.311 8.320 -1.009 RESID 59 (I): N 120.713 120.713 119.330 1.383 RESID 59 (I): HA 3.673 3.673 3.674 -0.001 RESID 59 (I): C 177.900 177.900 177.186 0.714 RESID 59 (I): CA 65.433 65.433 64.656 0.777 RESID 59 (I): CB 38.891 38.891 37.919 0.972 RESID 59 (I): H 7.491 7.491 7.534 -0.043 RESID 60 (Y): N 120.054 120.054 120.750 -0.696 RESID 60 (Y): HA 3.616 3.616 3.832 -0.216 RESID 60 (Y): C 178.300 178.300 177.000 1.300 RESID 60 (Y): CA 62.789 62.789 61.992 0.797 RESID 60 (Y): CB 37.908 37.908 38.319 -0.411 RESID 60 (Y): H 8.579 8.579 8.718 -0.139 RESID 61 (N): N 118.196 118.196 116.754 1.442 RESID 61 (N): HA 4.069 4.069 4.213 -0.144 RESID 61 (N): C 177.400 177.400 176.358 1.042 RESID 61 (N): CA 56.137 56.137 56.046 0.091 RESID 61 (N): CB 37.892 37.892 38.618 -0.726 RESID 61 (N): H 8.423 8.423 8.386 0.037 RESID 62 (N): N 119.601 119.601 116.781 2.820 RESID 62 (N): HA 4.386 4.386 4.558 -0.172 RESID 62 (N): CA 55.792 55.792 55.139 0.653 RESID 62 (N): CB 38.785 38.785 39.036 -0.251 RESID 62 (N): H 7.842 7.842 7.469 0.373 RESID 63 (V): N 119.736 119.736 119.032 0.704 RESID 63 (V): HA 3.578 3.578 3.952 -0.374 RESID 63 (V): CA 65.435 65.435 64.340 1.095 RESID 63 (V): CB 31.940 31.940 32.684 -0.744 RESID 63 (V): H 8.236 8.236 7.926 0.310 RESID 64 (T): N 106.873 106.873 112.092 -5.219 RESID 64 (T): HA 3.741 3.741 4.870 -1.129 RESID 64 (T): C 176.700 176.700 176.046 0.654 RESID 64 (T): CA 63.553 63.553 60.251 3.302 RESID 64 (T): CB 69.964 69.964 69.388 0.576 RESID 64 (T): H 7.489 7.489 7.792 -0.303 RESID 65 (K): N 117.048 117.048 125.953 -8.905 RESID 65 (K): HA 3.834 3.834 4.230 -0.396 RESID 65 (K): C 176.900 176.900 176.582 0.318 RESID 65 (K): CA 57.080 57.080 55.489 1.591 RESID 65 (K): CB 30.114 30.114 30.233 -0.119 RESID 65 (K): H 7.486 7.486 8.470 -0.984 RESID 66 (G): N 105.864 105.864 107.585 -1.721 RESID 66 (G): C 175.300 175.300 173.714 1.586 RESID 66 (G): CA 45.113 45.113 44.911 0.202 RESID 66 (G): H 7.916 7.916 7.562 0.354 RESID 67 (E): N 120.432 120.432 118.909 1.523 RESID 67 (E): HA 4.199 4.199 4.500 -0.301 RESID 67 (E): C 175.900 175.900 174.591 1.309 RESID 67 (E): CA 56.148 56.148 53.861 2.287 RESID 67 (E): CB 30.096 30.096 32.584 -2.488 RESID 67 (E): H 7.497 7.497 8.135 -0.638 RESID 68 (N): N 119.053 119.053 121.500 -2.447 RESID 68 (N): HA 4.684 4.684 5.557 -0.873 RESID 68 (N): C 174.600 174.600 175.315 -0.715 RESID 68 (N): CA 53.020 53.020 52.464 0.556 RESID 68 (N): CB 37.355 37.355 39.098 -1.743 RESID 68 (N): H 8.575 8.575 8.619 -0.044 RESID 69 (G): N 110.097 110.097 113.937 -3.840 RESID 69 (G): C 171.800 171.800 173.354 -1.554 RESID 69 (G): CA 43.903 43.903 44.610 -0.707 RESID 69 (G): H 7.195 7.195 8.882 -1.687 RESID 70 (V): N 121.816 121.816 116.770 5.046 RESID 70 (V): HA 3.542 3.542 4.462 -0.920 RESID 70 (V): C 175.200 175.200 175.114 0.086 RESID 70 (V): CA 62.807 62.807 59.902 2.905 RESID 70 (V): CB 32.625 32.625 30.275 2.350 RESID 70 (V): H 9.166 9.166 8.554 0.612 RESID 71 (S): N 124.469 124.469 122.271 2.198 RESID 71 (S): HA 4.719 4.719 4.689 0.030 RESID 71 (S): C 174.700 174.700 175.785 -1.085 RESID 71 (S): CA 56.645 56.645 56.845 -0.200 RESID 71 (S): CB 65.072 65.072 64.899 0.173 RESID 71 (S): H 8.748 8.748 7.675 1.073 RESID 72 (F): N 123.011 123.011 117.420 5.591 RESID 72 (F): HA 3.637 3.637 4.274 -0.637 RESID 72 (F): C 176.800 176.800 176.409 0.391 RESID 72 (F): CA 61.722 61.722 60.179 1.543 RESID 72 (F): CB 38.009 38.009 38.218 -0.209 RESID 72 (F): H 9.167 9.167 8.398 0.769 RESID 73 (D): N 116.787 116.787 119.669 -2.882 RESID 73 (D): HA 3.941 3.941 4.450 -0.509 RESID 73 (D): C 178.900 178.900 178.013 0.887 RESID 73 (D): CA 57.564 57.564 56.004 1.560 RESID 73 (D): CB 40.400 40.400 41.190 -0.790 RESID 73 (D): H 8.256 8.256 7.081 1.175 RESID 74 (N): N 119.445 119.445 119.182 0.263 RESID 74 (N): HA 4.452 4.452 4.287 0.165 RESID 74 (N): C 177.600 177.600 177.772 -0.172 RESID 74 (N): CA 55.282 55.282 56.463 -1.181 RESID 74 (N): CB 37.071 37.071 38.583 -1.512 RESID 74 (N): H 7.566 7.566 7.444 0.122 RESID 75 (Y): N 125.730 125.730 120.540 5.190 RESID 75 (Y): HA 3.835 3.835 4.145 -0.310 RESID 75 (Y): C 176.200 176.200 177.482 -1.282 RESID 75 (Y): CA 62.040 62.040 62.447 -0.407 RESID 75 (Y): CB 38.956 38.956 38.480 0.476 RESID 75 (Y): H 8.566 8.566 8.526 0.040 RESID 76 (V): N 119.563 119.563 118.570 0.993 RESID 76 (V): HA 2.514 2.514 3.529 -1.015 RESID 76 (V): C 177.100 177.100 178.208 -1.108 RESID 76 (V): CA 66.698 66.698 66.737 -0.039 RESID 76 (V): CB 31.477 31.477 31.319 0.158 RESID 76 (V): H 8.183 8.183 7.744 0.439 RESID 77 (Q): N 116.604 116.604 117.912 -1.308 RESID 77 (Q): HA 3.666 3.666 4.053 -0.387 RESID 77 (Q): C 177.700 177.700 178.480 -0.780 RESID 77 (Q): CA 58.942 58.942 58.374 0.568 RESID 77 (Q): CB 28.026 28.026 28.161 -0.135 RESID 77 (Q): H 7.252 7.252 8.443 -1.191 RESID 78 (Y): N 119.637 119.637 121.317 -1.680 RESID 78 (Y): HA 4.089 4.089 4.172 -0.083 RESID 78 (Y): C 177.300 177.300 177.467 -0.167 RESID 78 (Y): CA 61.104 61.104 61.222 -0.118 RESID 78 (Y): CB 38.676 38.676 38.405 0.271 RESID 78 (Y): H 7.546 7.546 7.668 -0.122 RESID 79 (M): N 117.108 117.108 119.360 -2.252 RESID 79 (M): HA 3.733 3.733 3.991 -0.258 RESID 79 (M): C 169.500 169.500 177.915 -8.415 RESID 79 (M): CA 55.881 55.881 57.420 -1.539 RESID 79 (M): CB 31.061 31.061 32.731 -1.670 RESID 79 (M): H 8.167 8.167 8.349 -0.182 RESID 80 (K): N 120.568 120.568 117.996 2.572 RESID 80 (K): HA 3.958 3.958 4.020 -0.062 RESID 80 (K): C 178.100 178.100 178.540 -0.440 RESID 80 (K): CA 58.844 58.844 58.983 -0.139 RESID 80 (K): CB 32.027 32.027 31.957 0.070 RESID 80 (K): H 8.287 8.287 8.483 -0.196 RESID 81 (E): N 119.434 119.434 118.316 1.118 RESID 81 (E): HA 3.987 3.987 4.236 -0.249 RESID 81 (E): C 178.400 178.400 177.989 0.411 RESID 81 (E): CA 58.205 58.205 57.959 0.246 RESID 81 (E): CB 29.297 29.297 29.493 -0.196 RESID 81 (E): H 7.466 7.466 7.705 -0.239 RESID 82 (K): N 119.075 119.075 117.630 1.445 RESID 82 (K): HA 3.944 3.944 4.191 -0.247 RESID 82 (K): CA 56.567 56.567 55.617 0.950 RESID 82 (K): CB 31.055 31.055 31.634 -0.579 RESID 82 (K): H 7.665 7.665 7.693 -0.028 RESID 83 (N): N 118.984 118.984 117.628 1.356 RESID 83 (N): HA 4.533 4.533 4.542 -0.009 RESID 83 (N): C 177.400 177.400 175.074 2.326 RESID 83 (N): CA 54.286 54.286 54.063 0.223 RESID 83 (N): CB 39.094 39.094 38.628 0.466 RESID 83 (N): H 7.873 7.873 7.787 0.086 RESID 84 (D): N 121.016 121.016 118.258 2.758 RESID 84 (D): HA 4.482 4.482 4.568 -0.086 RESID 84 (D): CA 54.956 54.956 54.879 0.077 RESID 84 (D): CB 40.994 40.994 40.659 0.335 RESID 84 (D): H 7.934 7.934 7.715 0.219 RESID 85 (E): N 120.466 120.466 118.265 2.201 RESID 85 (E): HA 4.107 4.107 4.180 -0.073 RESID 85 (E): CA 56.722 56.722 56.633 0.089 RESID 85 (E): CB 30.231 30.231 28.448 1.783 RESID 85 (E): H 7.866 7.866 8.184 -0.318 RESID 86 (N): N 120.117 120.117 119.535 0.582 RESID 86 (N): HA 4.752 4.752 4.872 -0.120 RESID 86 (N): CA 51.239 51.239 52.092 -0.853 RESID 86 (N): CB 38.680 38.680 38.532 0.148 RESID 86 (N): H 8.025 8.025 7.736 0.289 RESID 87 (P): HA 4.358 4.358 4.338 0.020 RESID 87 (P): CA 62.726 62.726 63.512 -0.786 RESID 87 (P): CB 31.865 31.865 32.046 -0.181 RESID 88 (S): N 117.728 117.728 117.333 0.395 RESID 88 (S): CA 56.104 56.104 56.344 -0.240 RESID 88 (S): CB 63.529 63.529 62.636 0.893 RESID 88 (S): H 8.127 8.127 9.227 -1.100 RESID 89 (P): HA 4.118 4.118 4.442 -0.324 RESID 89 (P): C 178.100 178.100 176.823 1.277 RESID 89 (P): CA 65.267 65.267 63.200 2.067 RESID 89 (P): CB 31.768 31.768 30.312 1.456 RESID 90 (E): N 118.598 118.598 120.273 -1.675 RESID 90 (E): HA 4.013 4.013 3.748 0.265 RESID 90 (E): C 178.500 178.500 178.221 0.279 RESID 90 (E): CA 59.204 59.204 59.878 -0.674 RESID 90 (E): CB 29.188 29.188 28.867 0.321 RESID 90 (E): H 8.457 8.457 8.724 -0.267 RESID 91 (Q): N 120.629 120.629 118.717 1.912 RESID 91 (Q): HA 4.060 4.060 3.970 0.090 RESID 91 (Q): C 178.200 178.200 178.285 -0.085 RESID 91 (Q): CA 57.928 57.928 58.040 -0.112 RESID 91 (Q): CB 28.938 28.938 27.861 1.077 RESID 91 (Q): H 7.823 7.823 8.286 -0.463 RESID 92 (L): N 120.262 120.262 117.496 2.766 RESID 92 (L): HA 3.701 3.701 3.726 -0.025 RESID 92 (L): C 177.700 177.700 177.139 0.561 RESID 92 (L): CA 57.184 57.184 56.835 0.349 RESID 92 (L): CB 41.137 41.137 40.866 0.271 RESID 92 (L): H 7.962 7.962 8.305 -0.343 RESID 93 (N): N 117.378 117.378 117.499 -0.121 RESID 93 (N): HA 4.401 4.401 4.004 0.397 RESID 93 (N): C 177.600 177.600 177.234 0.366 RESID 93 (N): CA 56.630 56.630 56.311 0.319 RESID 93 (N): CB 38.732 38.732 38.094 0.638 RESID 93 (N): H 8.258 8.258 7.732 0.526 RESID 94 (E): N 120.196 120.196 120.416 -0.220 RESID 94 (E): HA 4.032 4.032 4.025 0.007 RESID 94 (E): C 178.800 178.800 179.114 -0.314 RESID 94 (E): CA 59.097 59.097 58.877 0.220 RESID 94 (E): CB 29.446 29.446 29.253 0.193 RESID 94 (E): H 7.732 7.732 7.568 0.164 RESID 95 (I): N 120.690 120.690 120.910 -0.220 RESID 95 (I): HA 3.746 3.746 3.832 -0.086 RESID 95 (I): C 178.500 178.500 177.169 1.331 RESID 95 (I): CA 64.361 64.361 62.885 1.476 RESID 95 (I): CB 38.351 38.351 37.871 0.480 RESID 95 (I): H 7.655 7.655 7.453 0.202 RESID 96 (F): N 119.593 119.593 118.309 1.284 RESID 96 (F): HA 4.208 4.208 4.152 0.056 RESID 96 (F): C 177.500 177.500 177.903 -0.403 RESID 96 (F): CA 58.841 58.841 58.549 0.292 RESID 96 (F): CB 37.592 37.592 37.308 0.284 RESID 96 (F): H 8.372 8.372 8.264 0.108 RESID 97 (S): N 113.979 113.979 114.627 -0.648 RESID 97 (S): HA 4.131 4.131 4.101 0.030 RESID 97 (S): C 175.900 175.900 176.018 -0.118 RESID 97 (S): CA 61.348 61.348 61.077 0.271 RESID 97 (S): CB 63.133 63.133 62.507 0.626 RESID 97 (S): H 8.066 8.066 8.085 -0.019 RESID 98 (T): N 114.590 114.590 117.736 -3.146 RESID 98 (T): HA 4.218 4.218 4.191 0.027 RESID 98 (T): C 176.000 176.000 176.489 -0.489 RESID 98 (T): CA 64.178 64.178 65.525 -1.347 RESID 98 (T): CB 69.359 69.359 69.221 0.138 RESID 98 (T): H 7.558 7.558 7.660 -0.102 RESID 99 (I): N 119.971 119.971 122.377 -2.406 RESID 99 (I): HA 4.022 4.022 3.849 0.173 RESID 99 (I): C 176.200 176.200 176.492 -0.292 RESID 99 (I): CA 62.832 62.832 64.746 -1.914 RESID 99 (I): CB 38.723 38.723 38.279 0.444 RESID 99 (I): H 7.710 7.710 8.079 -0.369 RESID 100 (A): N 124.270 124.270 120.238 4.032 RESID 100 (A): HA 4.118 4.118 4.501 -0.383 RESID 100 (A): CA 52.661 52.661 49.956 2.705 RESID 100 (A): CB 18.923 18.923 18.002 0.921 RESID 100 (A): H 8.022 8.022 7.873 0.149 RESID 101 (A): N 121.274 121.274 123.124 -1.850 RESID 101 (A): HA 4.109 4.109 4.106 0.003 RESID 101 (A): CA 53.408 53.408 52.762 0.646 RESID 101 (A): CB 18.232 18.232 16.816 1.416 RESID 101 (A): H 7.453 7.453 7.738 -0.285 RESID 102 (G): N 108.895 108.895 111.878 -2.983 RESID 102 (G): C 174.400 174.400 173.716 0.684 RESID 102 (G): CA 45.494 45.494 44.969 0.525 RESID 102 (G): H 8.505 8.505 8.578 -0.073 RESID 103 (K): N 120.273 120.273 120.680 -0.407 RESID 103 (K): HA 4.492 4.492 4.697 -0.205 RESID 103 (K): C 176.400 176.400 175.916 0.484 RESID 103 (K): CA 55.928 55.928 55.143 0.785 RESID 103 (K): CB 33.927 33.927 34.225 -0.298 RESID 103 (K): H 7.840 7.840 7.539 0.301 RESID 104 (D): N 120.706 120.706 120.691 0.015 RESID 104 (D): HA 4.499 4.499 4.683 -0.184 RESID 104 (D): C 175.300 175.300 176.267 -0.967 RESID 104 (D): CA 54.989 54.989 55.421 -0.432 RESID 104 (D): CB 41.292 41.292 40.926 0.366 RESID 104 (D): H 8.533 8.533 8.725 -0.192 RESID 105 (S): N 111.957 111.957 115.167 -3.210 RESID 105 (S): HA 4.798 4.798 5.192 -0.394 RESID 105 (S): C 174.400 174.400 173.372 1.028 RESID 105 (S): CA 57.085 57.085 58.037 -0.952 RESID 105 (S): CB 64.825 64.825 64.849 -0.024 RESID 105 (S): H 7.593 7.593 7.862 -0.269 RESID 106 (I): N 117.998 117.998 123.818 -5.820 RESID 106 (I): HA 4.881 4.881 4.737 0.144 RESID 106 (I): CA 58.828 58.828 60.855 -2.027 RESID 106 (I): CB 41.368 41.368 40.558 0.810 RESID 106 (I): H 8.603 8.603 8.345 0.258 RESID 107 (T): HA 4.861 4.861 4.889 -0.028 RESID 107 (T): CA 59.889 59.889 60.169 -0.280 RESID 107 (T): CB 72.297 72.297 70.979 1.318 RESID 108 (E): N 122.308 122.308 120.410 1.898 RESID 108 (E): HA 3.977 3.977 4.081 -0.104 RESID 108 (E): CA 60.890 60.890 60.803 0.087 RESID 108 (E): CB 29.526 29.526 29.502 0.024 RESID 108 (E): H 9.466 9.466 8.997 0.469 RESID 109 (T): N 115.054 115.054 112.210 2.844 RESID 109 (T): HA 3.996 3.996 4.169 -0.173 RESID 109 (T): CA 66.447 66.447 65.117 1.331 RESID 109 (T): CB 68.440 68.440 68.345 0.095 RESID 109 (T): H 8.056 8.056 7.720 0.336 RESID 110 (D): N 122.782 122.782 121.578 1.204 RESID 110 (D): HA 4.239 4.239 4.481 -0.242 RESID 110 (D): CA 57.660 57.660 57.175 0.485 RESID 110 (D): CB 41.009 41.009 41.055 -0.046 RESID 110 (D): H 7.724 7.724 7.602 0.122 RESID 111 (M): N 118.815 118.815 117.247 1.568 RESID 111 (M): HA 3.697 3.697 4.356 -0.659 RESID 111 (M): CA 60.349 60.349 58.303 2.046 RESID 111 (M): CB 34.330 34.330 33.363 0.967 RESID 111 (M): H 7.838 7.838 7.762 0.076 RESID 112 (Q): N 119.936 119.936 119.226 0.710 RESID 112 (Q): HA 4.003 4.003 4.116 -0.113 RESID 112 (Q): CA 58.941 58.941 58.484 0.457 RESID 112 (Q): CB 28.308 28.308 28.653 -0.345 RESID 112 (Q): H 8.306 8.306 8.448 -0.142 RESID 113 (K): N 122.060 122.060 116.523 5.537 RESID 113 (K): HA 3.978 3.978 4.374 -0.396 RESID 113 (K): CA 58.991 58.991 56.004 2.987 RESID 113 (K): CB 32.169 32.169 31.929 0.240 RESID 113 (K): H 8.372 8.372 7.918 0.454 RESID 114 (A): N 119.673 119.673 121.208 -1.535 RESID 114 (A): HA 4.253 4.253 4.407 -0.154 RESID 114 (A): C 177.400 177.400 177.847 -0.447 RESID 114 (A): CA 52.116 52.116 51.683 0.433 RESID 114 (A): CB 19.202 19.202 18.025 1.177 RESID 114 (A): H 7.403 7.403 7.469 -0.066 RESID 115 (G): N 131.200 131.200 107.440 23.760 RESID 115 (G): C 175.300 175.300 174.785 0.515 RESID 115 (G): CA 45.484 45.484 45.829 -0.345 RESID 115 (G): H 7.735 7.735 7.806 -0.070 RESID 116 (M): N 118.811 118.811 119.026 -0.215 RESID 116 (M): HA 4.225 4.225 4.682 -0.457 RESID 116 (M): C 175.600 175.600 175.955 -0.355 RESID 116 (M): CA 56.950 56.950 54.107 2.843 RESID 116 (M): CB 33.851 33.851 34.306 -0.455 RESID 116 (M): H 7.489 7.489 7.503 -0.014 RESID 117 (S): N 118.393 118.393 119.213 -0.820 RESID 117 (S): HA 4.374 4.374 4.328 0.046 RESID 117 (S): C 174.800 174.800 174.949 -0.149 RESID 117 (S): CA 56.930 56.930 59.038 -2.108 RESID 117 (S): CB 65.623 65.623 62.847 2.776 RESID 117 (S): H 8.537 8.537 8.585 -0.048 RESID 118 (A): N 124.185 124.185 131.100 -6.915 RESID 118 (A): HA 3.946 3.946 3.973 -0.027 RESID 118 (A): C 170.200 170.200 178.990 -8.790 RESID 118 (A): CA 55.627 55.627 55.201 0.426 RESID 118 (A): CB 17.964 17.964 18.501 -0.537 RESID 118 (A): H 8.824 8.824 8.746 0.078 RESID 119 (E): N 117.484 117.484 116.930 0.554 RESID 119 (E): HA 3.954 3.954 3.984 -0.030 RESID 119 (E): C 169.700 169.700 179.233 -9.533 RESID 119 (E): CA 60.016 60.016 59.158 0.858 RESID 119 (E): CB 28.990 28.990 28.811 0.179 RESID 119 (E): H 8.747 8.747 8.861 -0.114 RESID 120 (Q): N 121.575 121.575 118.397 3.178 RESID 120 (Q): HA 3.932 3.932 4.215 -0.283 RESID 120 (Q): C 177.900 177.900 178.591 -0.691 RESID 120 (Q): CA 59.022 59.022 57.660 1.362 RESID 120 (Q): CB 28.870 28.870 28.715 0.155 RESID 120 (Q): H 7.716 7.716 7.806 -0.090 RESID 121 (I): N 120.829 120.829 121.150 -0.321 RESID 121 (I): HA 3.511 3.511 3.756 -0.245 RESID 121 (I): CA 65.948 65.948 65.475 0.473 RESID 121 (I): CB 38.026 38.026 37.740 0.286 RESID 121 (I): H 8.282 8.282 7.737 0.545 RESID 122 (E): N 119.183 119.183 118.770 0.413 RESID 122 (E): HA 3.760 3.760 4.030 -0.270 RESID 122 (E): C 178.900 178.900 178.292 0.608 RESID 122 (E): CA 59.188 59.188 58.702 0.486 RESID 122 (E): CB 28.963 28.963 29.322 -0.359 RESID 122 (E): H 8.192 8.192 8.415 -0.223 RESID 123 (Y): N 120.766 120.766 119.703 1.063 RESID 123 (Y): HA 4.010 4.010 4.301 -0.291 RESID 123 (Y): C 177.700 177.700 177.300 0.400 RESID 123 (Y): CA 61.797 61.797 61.040 0.757 RESID 123 (Y): CB 37.919 37.919 39.069 -1.150 RESID 123 (Y): H 7.637 7.637 7.690 -0.053 RESID 124 (V): N 122.269 122.269 119.701 2.568 RESID 124 (V): HA 3.139 3.139 3.276 -0.137 RESID 124 (V): C 170.900 170.900 177.829 -6.929 RESID 124 (V): CA 67.172 67.172 66.904 0.268 RESID 124 (V): CB 31.308 31.308 31.449 -0.141 RESID 124 (V): H 7.976 7.976 8.555 -0.579 RESID 125 (K): N 117.140 117.140 117.265 -0.125 RESID 125 (K): HA 3.189 3.189 3.131 0.058 RESID 125 (K): CA 58.878 58.878 58.677 0.201 RESID 125 (K): CB 32.179 32.179 32.092 0.087 RESID 125 (K): H 7.967 7.967 8.005 -0.038 RESID 126 (A): N 118.076 118.076 119.059 -0.983 RESID 126 (A): HA 4.174 4.174 4.307 -0.133 RESID 126 (A): C 178.500 178.500 178.013 0.487 RESID 126 (A): CA 52.910 52.910 53.558 -0.648 RESID 126 (A): CB 19.425 19.425 19.168 0.257 RESID 126 (A): H 7.386 7.386 7.521 -0.135 RESID 127 (N): N 114.608 114.608 117.039 -2.431 RESID 127 (N): HA 4.647 4.647 4.657 -0.010 RESID 127 (N): C 173.900 173.900 175.586 -1.686 RESID 127 (N): CA 54.749 54.749 53.908 0.841 RESID 127 (N): CB 41.696 41.696 40.282 1.414 RESID 127 (N): H 7.276 7.276 7.596 -0.320 RESID 128 (L): N 122.909 122.909 122.541 0.368 RESID 128 (L): HA 4.529 4.529 4.606 -0.077 RESID 128 (L): CA 53.867 53.867 53.036 0.831 RESID 128 (L): CB 41.539 41.539 41.347 0.192 RESID 128 (L): H 7.985 7.985 7.883 0.102 RESID 129 (P): HA 4.448 4.448 4.662 -0.214 RESID 129 (P): C 177.500 177.500 175.775 1.725 RESID 129 (P): CA 62.193 62.193 62.067 0.126 RESID 129 (P): CB 32.142 32.142 32.802 -0.660 RESID 130 (Q): N 122.257 122.257 118.251 4.006 RESID 130 (Q): HA 4.110 4.110 4.895 -0.785 RESID 130 (Q): CA 56.201 56.201 55.107 1.094 RESID 130 (Q): CB 30.013 30.013 30.788 -0.775 RESID 130 (Q): H 8.493 8.493 8.445 0.048 RESID 131 (K): N 125.905 125.905 122.350 3.555 RESID 131 (K): HA 4.181 4.181 4.444 -0.263 RESID 131 (K): C 176.400 176.400 175.872 0.528 RESID 131 (K): CA 56.137 56.137 55.646 0.491 RESID 131 (K): CB 35.078 35.078 33.832 1.246 RESID 131 (K): H 8.180 8.180 8.252 -0.072 RESID 132 (G): N 123.073 123.073 111.403 11.670 RESID 132 (G): H 8.071 8.071 8.488 -0.416 RESID 133 (D): CA 54.013 54.013 52.794 1.219 RESID 133 (D): CB 40.622 40.622 42.691 -2.069 RESID 134 (G): N 108.689 108.689 111.723 -3.034 RESID 134 (G): CA 45.194 45.194 45.152 0.042 RESID 134 (G): H 7.729 7.729 8.167 -0.438 RESID 135 (Y): HA 4.723 4.723 5.047 -0.324 RESID 135 (Y): C 175.300 175.300 175.246 0.054 RESID 135 (Y): CA 58.138 58.138 58.172 -0.034 RESID 135 (Y): CB 40.943 40.943 40.482 0.461 RESID 136 (D): N 122.768 122.768 120.106 2.662 RESID 136 (D): HA 4.547 4.547 4.970 -0.423 RESID 136 (D): C 175.100 175.100 177.088 -1.988 RESID 136 (D): CA 52.882 52.882 51.406 1.476 RESID 136 (D): CB 41.308 41.308 41.488 -0.180 RESID 136 (D): H 8.737 8.737 8.600 0.137 RESID 137 (Y): N 124.052 124.052 125.696 -1.644 RESID 137 (Y): HA 4.218 4.218 4.444 -0.227 RESID 137 (Y): C 176.000 176.000 175.905 0.095 RESID 137 (Y): CA 58.786 58.786 59.015 -0.229 RESID 137 (Y): CB 38.481 38.481 37.636 0.845 RESID 137 (Y): H 7.526 7.526 8.589 -1.063 RESID 138 (A): N 124.484 124.484 121.738 2.746 RESID 138 (A): HA 3.867 3.867 4.201 -0.334 RESID 138 (A): CA 54.520 54.520 52.632 1.888 RESID 138 (A): CB 18.142 18.142 17.337 0.805 RESID 138 (A): H 7.839 7.839 7.761 0.078 RESID 139 (A): N 119.418 119.418 122.586 -3.168 RESID 139 (A): HA 4.070 4.070 4.053 0.017 RESID 139 (A): CA 53.304 53.304 54.947 -1.643 RESID 139 (A): CB 18.856 18.856 18.639 0.218 RESID 139 (A): H 7.632 7.632 7.921 -0.289 RESID 140 (W): N 119.411 119.411 118.087 1.324 RESID 140 (W): HA 4.443 4.443 4.413 0.030 RESID 140 (W): C 169.900 169.900 176.956 -7.056 RESID 140 (W): CA 58.403 58.403 60.869 -2.466 RESID 140 (W): CB 30.053 30.053 29.758 0.295 RESID 140 (W): H 7.618 7.618 7.701 -0.083 RESID 141 (V): N 119.003 119.003 117.189 1.814 RESID 141 (V): HA 3.788 3.788 3.720 0.068 RESID 141 (V): C 177.600 177.600 176.972 0.628 RESID 141 (V): CA 62.843 62.843 64.732 -1.889 RESID 141 (V): CB 32.438 32.438 31.750 0.688 RESID 141 (V): H 7.715 7.715 7.220 0.495 RESID 142 (K): N 123.396 123.396 118.553 4.843 RESID 142 (K): HA 4.183 4.183 4.297 -0.114 RESID 142 (K): CA 56.610 56.610 56.687 -0.077 RESID 142 (K): CB 32.952 32.952 33.004 -0.052 RESID 142 (K): H 7.655 7.655 8.460 -0.805 RESID 143 (T): N 114.838 114.838 108.378 6.460 RESID 143 (T): HA 4.262 4.262 3.882 0.380 RESID 143 (T): CA 61.601 61.601 63.663 -2.062 RESID 143 (T): CB 69.843 69.843 66.343 3.500 RESID 143 (T): H 7.904 7.904 8.053 -0.149 N HA C CA CB H RESID 3 (S): 2.394 ----- 1.222 -2.585 -1.279 -0.491 RESID 4 (S): 0.620 0.029 -0.765 -0.737 0.959 -0.278 RESID 5 (G): -4.012 ----- 2.157 -0.401 ----- -0.359 RESID 6 (V): -1.980 0.050 ----- 1.089 -1.170 0.037 RESID 7 (T): 3.286 -0.485 ----- 1.365 0.182 -0.244 RESID 8 (A): -5.170 -0.083 ----- -0.033 -1.068 -0.009 RESID 9 (E): 0.781 -0.098 -9.618 0.667 -0.188 0.155 RESID 10 (Q): 1.213 -0.781 -0.972 -0.256 -0.101 0.027 RESID 11 (M): 0.975 -0.400 0.738 -0.234 -0.771 0.322 RESID 12 (Q): 0.824 -0.250 0.431 0.690 -1.599 -0.225 RESID 13 (E): 0.552 -0.046 -8.885 0.004 -0.769 -0.512 RESID 14 (F): -0.598 0.597 1.477 -2.183 -1.411 -0.102 RESID 15 (K): 1.725 1.219 -0.283 -0.020 0.181 1.131 RESID 16 (Q): -0.355 0.256 -9.318 0.977 0.584 0.314 RESID 17 (S): -0.512 0.006 -1.732 -0.211 -0.244 0.149 RESID 18 (F): 4.961 -1.058 0.406 2.963 1.902 0.803 RESID 19 (D): -6.262 0.337 0.522 -0.394 0.296 0.596 RESID 20 (A): 1.105 -0.066 -9.047 0.033 -0.707 -0.175 RESID 21 (F): -2.360 -0.407 -1.414 -0.319 -0.879 -0.314 RESID 22 (D): 1.452 -0.374 -0.193 -2.877 -4.889 -1.153 RESID 23 (G): -2.270 ----- -0.861 1.000 ----- -1.224 RESID 24 (N): -5.228 -0.022 0.839 -1.770 -3.416 -1.121 RESID 25 (H): -1.659 -0.452 -1.079 -0.579 -0.576 -1.463 RESID 26 (D): -3.019 0.023 ----- -1.151 1.601 -0.456 RESID 27 (G): 7.961 ----- 0.200 0.186 ----- 1.765 RESID 28 (I): 5.083 0.215 2.631 -0.078 1.511 0.291 RESID 29 (L): 4.964 0.012 1.092 -0.459 -4.720 0.278 RESID 30 (D): 0.432 -0.110 -1.840 -0.900 -3.012 0.368 RESID 31 (K): -8.313 -0.539 -8.050 1.326 0.513 -0.567 RESID 32 (L): 3.899 0.092 -1.380 0.363 0.594 -0.782 RESID 33 (E): 4.194 -0.099 ----- 0.992 1.903 0.990 RESID 34 (F): -3.582 -0.166 -0.916 0.166 -2.196 0.616 RESID 35 (R): 2.057 -0.167 0.673 0.543 0.328 -1.224 RESID 36 (S): 0.008 -0.548 ----- 0.546 -0.516 -0.449 RESID 37 (C): 1.692 -1.171 ----- -1.919 -0.077 -0.810 RESID 38 (L): -0.222 -0.182 -8.379 0.745 0.343 -0.071 RESID 39 (S): -1.244 -0.518 1.098 0.469 -0.685 0.576 RESID 40 (S): 0.585 -0.099 -0.298 0.353 -0.159 -0.346 RESID 41 (M): -1.912 -0.072 -0.290 0.125 0.903 -0.687 RESID 42 (G): 0.979 ----- 0.629 0.613 ----- -0.112 RESID 43 (L): -2.027 -0.297 -1.260 -0.540 0.056 -0.228 RESID 44 (I): -1.470 -0.021 -0.085 -1.021 2.557 -0.686 RESID 45 (D): -4.275 -0.266 -1.130 2.388 -2.149 -0.268 RESID 46 (I): -3.004 -0.212 0.103 0.590 2.778 -0.503 RESID 47 (D): 0.651 0.256 -0.660 -2.914 0.075 0.526 RESID 48 (F): 2.886 -0.173 0.893 1.225 0.658 0.058 RESID 49 (T): -4.228 -0.123 -0.358 -1.330 0.824 0.131 RESID 50 (G): -5.732 ----- ----- 0.104 ----- -1.611 RESID 51 (G): 0.682 ----- ----- -0.427 ----- 0.121 RESID 52 (E): -0.205 0.100 -1.602 -2.076 1.832 0.437 RESID 53 (D): 3.464 0.330 -1.399 -3.824 1.104 0.150 RESID 54 (A): 4.265 -0.046 -9.333 0.223 0.193 -0.057 RESID 55 (Q): 1.382 0.018 0.615 0.303 -0.228 -0.096 RESID 56 (Y): -1.728 -0.060 -0.587 -0.275 -1.374 0.495 RESID 57 (D): -0.281 -0.695 -0.381 -0.629 -0.384 -0.495 RESID 58 (A): -2.216 -0.170 -9.162 -0.010 -0.568 -1.009 RESID 59 (I): 1.383 -0.001 0.714 0.777 0.972 -0.043 RESID 60 (Y): -0.696 -0.216 1.300 0.797 -0.411 -0.139 RESID 61 (N): 1.442 -0.144 1.042 0.091 -0.726 0.037 RESID 62 (N): 2.820 -0.172 ----- 0.653 -0.251 0.373 RESID 63 (V): 0.704 -0.374 ----- 1.095 -0.744 0.310 RESID 64 (T): -5.219 -1.129 0.654 3.302 0.576 -0.303 RESID 65 (K): -8.905 -0.396 0.318 1.591 -0.119 -0.984 RESID 66 (G): -1.721 ----- 1.586 0.202 ----- 0.354 RESID 67 (E): 1.523 -0.301 1.309 2.287 -2.488 -0.638 RESID 68 (N): -2.447 -0.873 -0.715 0.556 -1.743 -0.044 RESID 69 (G): -3.840 ----- -1.554 -0.707 ----- -1.687 RESID 70 (V): 5.046 -0.920 0.086 2.905 2.350 0.612 RESID 71 (S): 2.198 0.030 -1.085 -0.200 0.173 1.073 RESID 72 (F): 5.591 -0.637 0.391 1.543 -0.209 0.769 RESID 73 (D): -2.882 -0.509 0.887 1.560 -0.790 1.175 RESID 74 (N): 0.263 0.165 -0.172 -1.181 -1.512 0.122 RESID 75 (Y): 5.190 -0.310 -1.282 -0.407 0.476 0.040 RESID 76 (V): 0.993 -1.015 -1.108 -0.039 0.158 0.439 RESID 77 (Q): -1.308 -0.387 -0.780 0.568 -0.135 -1.191 RESID 78 (Y): -1.680 -0.083 -0.167 -0.118 0.271 -0.122 RESID 79 (M): -2.252 -0.258 -8.415 -1.539 -1.670 -0.182 RESID 80 (K): 2.572 -0.062 -0.440 -0.139 0.070 -0.196 RESID 81 (E): 1.118 -0.249 0.411 0.246 -0.196 -0.239 RESID 82 (K): 1.445 -0.247 ----- 0.950 -0.579 -0.028 RESID 83 (N): 1.356 -0.009 2.326 0.223 0.466 0.086 RESID 84 (D): 2.758 -0.086 ----- 0.077 0.335 0.219 RESID 85 (E): 2.201 -0.073 ----- 0.089 1.783 -0.318 RESID 86 (N): 0.582 -0.120 ----- -0.853 0.148 0.289 RESID 87 (P): ----- 0.020 ----- -0.786 -0.181 ----- RESID 88 (S): 0.395 ----- ----- -0.240 0.893 -1.100 RESID 89 (P): ----- -0.324 1.277 2.067 1.456 ----- RESID 90 (E): -1.675 0.265 0.279 -0.674 0.321 -0.267 RESID 91 (Q): 1.912 0.090 -0.085 -0.112 1.077 -0.463 RESID 92 (L): 2.766 -0.025 0.561 0.349 0.271 -0.343 RESID 93 (N): -0.121 0.397 0.366 0.319 0.638 0.526 RESID 94 (E): -0.220 0.007 -0.314 0.220 0.193 0.164 RESID 95 (I): -0.220 -0.086 1.331 1.476 0.480 0.202 RESID 96 (F): 1.284 0.056 -0.403 0.292 0.284 0.108 RESID 97 (S): -0.648 0.030 -0.118 0.271 0.626 -0.019 RESID 98 (T): -3.146 0.027 -0.489 -1.347 0.138 -0.102 RESID 99 (I): -2.406 0.173 -0.292 -1.914 0.444 -0.369 RESID 100 (A): 4.032 -0.383 ----- 2.705 0.921 0.149 RESID 101 (A): -1.850 0.003 ----- 0.646 1.416 -0.285 RESID 102 (G): -2.983 ----- 0.684 0.525 ----- -0.073 RESID 103 (K): -0.407 -0.205 0.484 0.785 -0.298 0.301 RESID 104 (D): 0.015 -0.184 -0.967 -0.432 0.366 -0.192 RESID 105 (S): -3.210 -0.394 1.028 -0.952 -0.024 -0.269 RESID 106 (I): -5.820 0.144 ----- -2.027 0.810 0.258 RESID 107 (T): ----- -0.028 ----- -0.280 1.318 ----- RESID 108 (E): 1.898 -0.104 ----- 0.087 0.024 0.469 RESID 109 (T): 2.844 -0.173 ----- 1.331 0.095 0.336 RESID 110 (D): 1.204 -0.242 ----- 0.485 -0.046 0.122 RESID 111 (M): 1.568 -0.659 ----- 2.046 0.967 0.076 RESID 112 (Q): 0.710 -0.113 ----- 0.457 -0.345 -0.142 RESID 113 (K): 5.537 -0.396 ----- 2.987 0.240 0.454 RESID 114 (A): -1.535 -0.154 -0.447 0.433 1.177 -0.066 RESID 115 (G): 23.760 ----- 0.515 -0.345 ----- -0.070 RESID 116 (M): -0.215 -0.457 -0.355 2.843 -0.455 -0.014 RESID 117 (S): -0.820 0.046 -0.149 -2.108 2.776 -0.048 RESID 118 (A): -6.915 -0.027 -8.790 0.426 -0.537 0.078 RESID 119 (E): 0.554 -0.030 -9.533 0.858 0.179 -0.114 RESID 120 (Q): 3.178 -0.283 -0.691 1.362 0.155 -0.090 RESID 121 (I): -0.321 -0.245 ----- 0.473 0.286 0.545 RESID 122 (E): 0.413 -0.270 0.608 0.486 -0.359 -0.223 RESID 123 (Y): 1.063 -0.291 0.400 0.757 -1.150 -0.053 RESID 124 (V): 2.568 -0.137 -6.929 0.268 -0.141 -0.579 RESID 125 (K): -0.125 0.058 ----- 0.201 0.087 -0.038 RESID 126 (A): -0.983 -0.133 0.487 -0.648 0.257 -0.135 RESID 127 (N): -2.431 -0.010 -1.686 0.841 1.414 -0.320 RESID 128 (L): 0.368 -0.077 ----- 0.831 0.192 0.102 RESID 129 (P): ----- -0.214 1.725 0.126 -0.660 ----- RESID 130 (Q): 4.006 -0.785 ----- 1.094 -0.775 0.048 RESID 131 (K): 3.555 -0.263 0.528 0.491 1.246 -0.072 RESID 132 (G): 11.670 ----- ----- ----- ----- -0.416 RESID 133 (D): ----- ----- ----- 1.219 -2.069 ----- RESID 134 (G): -3.034 ----- ----- 0.042 ----- -0.438 RESID 135 (Y): ----- -0.324 0.054 -0.034 0.461 ----- RESID 136 (D): 2.662 -0.423 -1.988 1.476 -0.180 0.137 RESID 137 (Y): -1.644 -0.227 0.095 -0.229 0.845 -1.063 RESID 138 (A): 2.746 -0.334 ----- 1.888 0.805 0.078 RESID 139 (A): -3.168 0.017 ----- -1.643 0.218 -0.289 RESID 140 (W): 1.324 0.030 -7.056 -2.466 0.295 -0.083 RESID 141 (V): 1.814 0.068 0.628 -1.889 0.688 0.495 RESID 142 (K): 4.843 -0.114 ----- -0.077 -0.052 -0.805 RESID 143 (T): 6.460 0.380 ----- -2.062 3.500 -0.149 DATA CS_STAT_INFO N RMS: 3.758 ppm Count: 135 Average Difference: -0.376 +/- 3.753 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 145 Average Difference: 0.127 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 3.235 ppm Count: 104 Average Difference: 1.011 +/- 3.088 ppm DATA CS_STAT_INFO CA RMS: 1.244 ppm Count: 141 Average Difference: -0.114 +/- 1.243 ppm DATA CS_STAT_INFO CB RMS: 1.247 ppm Count: 129 Average Difference: -0.025 +/- 1.251 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 135 Average Difference: 0.089 +/- 0.546 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 173.962 4.938 RESID 2 (S): CA 57.200 57.200 59.194 -1.994 RESID 3 (S): N 121.400 121.400 119.142 2.258 RESID 3 (S): C 174.700 174.700 173.364 1.336 RESID 3 (S): CA 54.500 54.500 57.412 -2.912 RESID 3 (S): CB 63.800 63.800 66.073 -2.273 RESID 3 (S): H 7.600 7.600 8.345 -0.745 RESID 4 (S): N 118.232 118.232 117.369 0.863 RESID 4 (S): HA 4.352 4.352 4.633 -0.281 RESID 4 (S): C 175.000 175.000 175.626 -0.626 RESID 4 (S): CA 58.739 58.739 58.296 0.443 RESID 4 (S): CB 63.735 63.735 63.202 0.533 RESID 4 (S): H 8.245 8.245 8.578 -0.333 RESID 5 (G): N 111.015 111.015 116.029 -5.014 RESID 5 (G): C 175.900 175.900 173.252 2.648 RESID 5 (G): CA 45.178 45.178 45.550 -0.372 RESID 5 (G): H 8.282 8.282 8.558 -0.276 RESID 6 (V): N 119.582 119.582 120.721 -1.139 RESID 6 (V): HA 4.336 4.336 4.365 -0.029 RESID 6 (V): CA 61.360 61.360 60.592 0.768 RESID 6 (V): CB 33.324 33.324 34.380 -1.056 RESID 6 (V): H 7.829 7.829 7.908 -0.079 RESID 7 (T): N 118.152 118.152 118.987 -0.835 RESID 7 (T): HA 4.319 4.319 4.220 0.099 RESID 7 (T): CA 61.162 61.162 61.933 -0.771 RESID 7 (T): CB 71.098 71.098 69.802 1.296 RESID 7 (T): H 8.366 8.366 8.073 0.293 RESID 8 (A): N 124.443 124.443 130.926 -6.483 RESID 8 (A): HA 4.013 4.013 4.047 -0.034 RESID 8 (A): CA 55.321 55.321 55.297 0.023 RESID 8 (A): CB 17.954 17.954 18.964 -1.010 RESID 8 (A): H 8.796 8.796 8.517 0.279 RESID 9 (E): N 118.606 118.606 117.638 0.968 RESID 9 (E): HA 3.922 3.922 3.959 -0.037 RESID 9 (E): C 169.300 169.300 178.887 -9.587 RESID 9 (E): CA 60.093 60.093 59.630 0.463 RESID 9 (E): CB 28.933 28.933 29.156 -0.223 RESID 9 (E): H 8.646 8.646 8.559 0.087 RESID 10 (Q): N 121.225 121.225 119.481 1.744 RESID 10 (Q): HA 3.693 3.693 4.153 -0.460 RESID 10 (Q): C 177.800 177.800 178.590 -0.790 RESID 10 (Q): CA 58.328 58.328 58.642 -0.315 RESID 10 (Q): CB 28.672 28.672 28.550 0.122 RESID 10 (Q): H 7.685 7.685 7.807 -0.122 RESID 11 (M): N 118.608 118.608 118.055 0.553 RESID 11 (M): HA 4.312 4.312 4.507 -0.195 RESID 11 (M): C 178.800 178.800 177.713 1.087 RESID 11 (M): CA 57.764 57.764 58.617 -0.853 RESID 11 (M): CB 30.911 30.911 32.517 -1.606 RESID 11 (M): H 8.346 8.346 7.867 0.479 RESID 12 (Q): N 118.886 118.886 119.836 -0.950 RESID 12 (Q): HA 4.054 4.054 4.179 -0.125 RESID 12 (Q): C 178.500 178.500 177.785 0.715 RESID 12 (Q): CA 58.776 58.776 58.620 0.156 RESID 12 (Q): CB 28.168 28.168 29.362 -1.194 RESID 12 (Q): H 7.737 7.737 7.883 -0.146 RESID 13 (E): N 121.503 121.503 120.323 1.180 RESID 13 (E): HA 4.057 4.057 4.166 -0.109 RESID 13 (E): C 170.100 170.100 178.721 -8.621 RESID 13 (E): CA 59.477 59.477 58.309 1.168 RESID 13 (E): CB 29.118 29.118 29.597 -0.479 RESID 13 (E): H 7.614 7.614 8.012 -0.398 RESID 14 (F): N 119.656 119.656 120.333 -0.677 RESID 14 (F): HA 5.120 5.120 4.257 0.863 RESID 14 (F): C 178.400 178.400 176.620 1.780 RESID 14 (F): CA 57.878 57.878 60.828 -2.950 RESID 14 (F): CB 37.830 37.830 38.970 -1.140 RESID 14 (F): H 8.661 8.661 8.558 0.103 RESID 15 (K): N 121.752 121.752 118.328 3.424 RESID 15 (K): HA 4.030 4.030 1.417 2.613 RESID 15 (K): C 177.600 177.600 178.082 -0.482 RESID 15 (K): CA 59.095 59.095 57.756 1.339 RESID 15 (K): CB 32.008 32.008 31.457 0.551 RESID 15 (K): H 8.620 8.620 7.607 1.013 RESID 16 (Q): N 117.648 117.648 117.544 0.104 RESID 16 (Q): HA 4.132 4.132 4.510 -0.378 RESID 16 (Q): C 169.500 169.500 178.745 -9.245 RESID 16 (Q): CA 59.172 59.172 57.296 1.876 RESID 16 (Q): CB 28.548 28.548 28.715 -0.167 RESID 16 (Q): H 7.994 7.994 7.560 0.434 RESID 17 (S): N 115.990 115.990 117.330 -1.340 RESID 17 (S): HA 4.353 4.353 4.352 0.001 RESID 17 (S): C 175.100 175.100 176.885 -1.785 RESID 17 (S): CA 61.404 61.404 62.004 -0.600 RESID 17 (S): CB 62.851 62.851 63.058 -0.207 RESID 17 (S): H 8.238 8.238 8.539 -0.301 RESID 18 (F): N 124.236 124.236 118.101 6.135 RESID 18 (F): HA 3.626 3.626 4.842 -1.216 RESID 18 (F): C 177.400 177.400 176.095 1.305 RESID 18 (F): CA 62.408 62.408 57.491 4.917 RESID 18 (F): CB 40.164 40.164 37.836 2.328 RESID 18 (F): H 8.605 8.605 7.938 0.667 RESID 19 (D): N 116.393 116.393 119.977 -3.584 RESID 19 (D): HA 4.297 4.297 4.621 -0.324 RESID 19 (D): C 178.900 178.900 177.732 1.168 RESID 19 (D): CA 57.151 57.151 55.142 2.009 RESID 19 (D): CB 40.100 40.100 40.205 -0.105 RESID 19 (D): H 8.539 8.539 7.967 0.572 RESID 20 (A): N 121.291 121.291 121.966 -0.675 RESID 20 (A): HA 3.865 3.865 4.099 -0.234 RESID 20 (A): C 169.300 169.300 178.359 -9.059 RESID 20 (A): CA 54.443 54.443 54.384 0.059 RESID 20 (A): CB 17.830 17.830 18.872 -1.042 RESID 20 (A): H 7.600 7.600 8.217 -0.617 RESID 21 (F): N 114.007 114.007 114.831 -0.824 RESID 21 (F): HA 4.287 4.287 4.676 -0.389 RESID 21 (F): C 175.000 175.000 176.769 -1.769 RESID 21 (F): CA 59.469 59.469 60.069 -0.600 RESID 21 (F): CB 39.508 39.508 40.485 -0.977 RESID 21 (F): H 7.308 7.308 7.986 -0.678 RESID 22 (D): N 122.514 122.514 116.951 5.563 RESID 22 (D): HA 4.402 4.402 4.359 0.043 RESID 22 (D): C 177.500 177.500 177.620 -0.120 RESID 22 (D): CA 52.146 52.146 57.337 -5.191 RESID 22 (D): CB 38.170 38.170 39.046 -0.876 RESID 22 (D): H 7.356 7.356 8.812 -1.456 RESID 23 (G): N 111.760 111.760 106.737 5.023 RESID 23 (G): C 174.300 174.300 174.096 0.204 RESID 23 (G): CA 47.327 47.327 45.657 1.670 RESID 23 (G): H 7.578 7.578 8.659 -1.081 RESID 24 (N): N 113.459 113.459 119.741 -6.282 RESID 24 (N): HA 4.578 4.578 5.245 -0.667 RESID 24 (N): C 175.100 175.100 174.087 1.013 RESID 24 (N): CA 50.900 50.900 51.961 -1.060 RESID 24 (N): CB 36.737 36.737 39.991 -3.254 RESID 24 (N): H 7.506 7.506 7.735 -0.229 RESID 25 (H): N 115.226 115.226 117.864 -2.638 RESID 25 (H): HA 4.194 4.194 4.065 0.129 RESID 25 (H): C 174.100 174.100 173.425 0.675 RESID 25 (H): CA 56.193 56.193 56.787 -0.594 RESID 25 (H): CB 26.312 26.312 28.000 -1.688 RESID 25 (H): H 7.567 7.567 7.931 -0.364 RESID 26 (D): N 118.449 118.449 125.504 -7.055 RESID 26 (D): HA 4.650 4.650 2.609 2.041 RESID 26 (D): CA 53.145 53.145 53.587 -0.442 RESID 26 (D): CB 40.831 40.831 39.539 1.292 RESID 26 (D): H 8.209 8.209 8.098 0.111 RESID 27 (G): N 113.412 113.412 104.731 8.681 RESID 27 (G): C 172.600 172.600 172.263 0.337 RESID 27 (G): CA 45.746 45.746 44.897 0.849 RESID 27 (G): H 10.418 10.418 7.129 3.289 RESID 28 (I): N 117.354 117.354 113.798 3.556 RESID 28 (I): HA 4.773 4.773 5.371 -0.598 RESID 28 (I): C 175.500 175.500 173.150 2.350 RESID 28 (I): CA 58.674 58.674 59.530 -0.856 RESID 28 (I): CB 42.992 42.992 40.740 2.252 RESID 28 (I): H 7.656 7.656 7.027 0.629 RESID 29 (L): N 126.371 126.371 124.272 2.099 RESID 29 (L): HA 5.405 5.405 5.141 0.264 RESID 29 (L): C 176.000 176.000 175.009 0.991 RESID 29 (L): CA 52.435 52.435 53.299 -0.864 RESID 29 (L): CB 41.776 41.776 47.045 -5.269 RESID 29 (L): H 8.920 8.920 9.022 -0.102 RESID 30 (D): N 125.973 125.973 120.086 5.887 RESID 30 (D): HA 4.658 4.658 5.088 -0.430 RESID 30 (D): C 174.700 174.700 176.949 -2.249 RESID 30 (D): CA 52.633 52.633 52.338 0.295 RESID 30 (D): CB 40.606 40.606 44.171 -3.565 RESID 30 (D): H 9.230 9.230 9.711 -0.481 RESID 31 (K): N 116.128 116.128 120.717 -4.589 RESID 31 (K): HA 3.583 3.583 3.873 -0.290 RESID 31 (K): C 170.100 170.100 178.114 -8.014 RESID 31 (K): CA 60.769 60.769 58.332 2.437 RESID 31 (K): CB 33.070 33.070 31.709 1.361 RESID 31 (K): H 8.140 8.140 8.295 -0.155 RESID 32 (L): N 120.781 120.781 122.255 -1.474 RESID 32 (L): HA 4.126 4.126 3.904 0.222 RESID 32 (L): C 177.500 177.500 178.387 -0.887 RESID 32 (L): CA 57.668 57.668 58.434 -0.766 RESID 32 (L): CB 41.405 41.405 41.200 0.205 RESID 32 (L): H 8.005 8.005 8.517 -0.512 RESID 33 (E): N 124.356 124.356 119.148 5.208 RESID 33 (E): HA 4.113 4.113 4.046 0.067 RESID 33 (E): CA 59.037 59.037 59.931 -0.894 RESID 33 (E): CB 31.189 31.189 28.946 2.243 RESID 33 (E): H 8.790 8.790 8.474 0.316 RESID 34 (F): N 118.327 118.327 121.397 -3.070 RESID 34 (F): HA 4.300 4.300 4.824 -0.524 RESID 34 (F): C 176.500 176.500 177.627 -1.127 RESID 34 (F): CA 59.766 59.766 59.870 -0.104 RESID 34 (F): CB 36.975 36.975 39.593 -2.618 RESID 34 (F): H 9.487 9.487 8.381 1.106 RESID 35 (R): N 121.806 121.806 118.775 3.031 RESID 35 (R): HA 3.118 3.118 3.252 -0.134 RESID 35 (R): C 178.700 178.700 177.753 0.947 RESID 35 (R): CA 59.739 59.739 59.884 -0.145 RESID 35 (R): CB 29.600 29.600 29.326 0.274 RESID 35 (R): H 7.099 7.099 8.221 -1.122 RESID 36 (S): N 115.789 115.789 116.696 -0.907 RESID 36 (S): HA 3.957 3.957 4.161 -0.204 RESID 36 (S): CA 61.673 61.673 62.469 -0.796 RESID 36 (S): CB 62.650 62.650 62.775 -0.125 RESID 36 (S): H 7.690 7.690 7.908 -0.218 RESID 37 (C): N 123.683 123.683 121.680 2.003 RESID 37 (C): HA 2.067 2.067 3.983 -1.916 RESID 37 (C): CA 61.148 61.148 63.349 -2.201 RESID 37 (C): CB 26.027 26.027 27.120 -1.093 RESID 37 (C): H 7.528 7.528 8.030 -0.502 RESID 38 (L): N 117.642 117.642 118.913 -1.271 RESID 38 (L): HA 3.701 3.701 3.860 -0.159 RESID 38 (L): C 170.300 170.300 178.522 -8.222 RESID 38 (L): CA 58.198 58.198 57.808 0.390 RESID 38 (L): CB 41.143 41.143 41.370 -0.227 RESID 38 (L): H 7.901 7.901 8.189 -0.288 RESID 39 (S): N 115.268 115.268 116.539 -1.271 RESID 39 (S): HA 4.118 4.118 4.353 -0.235 RESID 39 (S): C 178.300 178.300 177.225 1.075 RESID 39 (S): CA 61.488 61.488 61.651 -0.163 RESID 39 (S): CB 62.551 62.551 63.057 -0.506 RESID 39 (S): H 8.344 8.344 7.970 0.374 RESID 40 (S): N 119.842 119.842 118.572 1.270 RESID 40 (S): HA 4.253 4.253 4.296 -0.043 RESID 40 (S): C 175.800 175.800 175.969 -0.169 RESID 40 (S): CA 61.687 61.687 61.541 0.146 RESID 40 (S): CB 63.050 63.050 63.423 -0.373 RESID 40 (S): H 7.900 7.900 8.087 -0.187 RESID 41 (M): N 117.799 117.799 119.642 -1.843 RESID 41 (M): HA 4.427 4.427 4.513 -0.086 RESID 41 (M): C 176.200 176.200 176.499 -0.299 RESID 41 (M): CA 56.154 56.154 56.057 0.097 RESID 41 (M): CB 34.320 34.320 33.419 0.901 RESID 41 (M): H 7.364 7.364 8.310 -0.946 RESID 42 (G): N 107.942 107.942 107.588 0.354 RESID 42 (G): C 175.100 175.100 174.737 0.363 RESID 42 (G): CA 46.107 46.107 45.498 0.609 RESID 42 (G): H 7.741 7.741 7.785 -0.044 RESID 43 (L): N 118.548 118.548 120.724 -2.176 RESID 43 (L): HA 4.192 4.192 4.558 -0.366 RESID 43 (L): C 176.200 176.200 177.200 -1.000 RESID 43 (L): CA 55.772 55.772 56.631 -0.859 RESID 43 (L): CB 43.192 43.192 42.883 0.309 RESID 43 (L): H 7.721 7.721 8.050 -0.329 RESID 44 (I): N 112.479 112.479 114.256 -1.777 RESID 44 (I): HA 4.327 4.327 4.399 -0.072 RESID 44 (I): C 174.200 174.200 174.803 -0.603 RESID 44 (I): CA 58.969 58.969 59.843 -0.874 RESID 44 (I): CB 41.218 41.218 40.475 0.743 RESID 44 (I): H 7.024 7.024 7.740 -0.716 RESID 45 (D): N 123.389 123.389 123.840 -0.451 RESID 45 (D): HA 4.513 4.513 4.655 -0.142 RESID 45 (D): C 176.000 176.000 175.895 0.105 RESID 45 (D): CA 54.284 54.284 53.091 1.193 RESID 45 (D): CB 41.201 41.201 39.825 1.376 RESID 45 (D): H 8.424 8.424 8.624 -0.200 RESID 46 (I): N 121.098 121.098 120.361 0.737 RESID 46 (I): HA 3.875 3.875 3.942 -0.067 RESID 46 (I): C 175.500 175.500 174.866 0.634 RESID 46 (I): CA 61.644 61.644 61.421 0.223 RESID 46 (I): CB 38.912 38.912 38.246 0.666 RESID 46 (I): H 7.972 7.972 7.626 0.346 RESID 47 (D): N 123.479 123.479 118.640 4.839 RESID 47 (D): HA 4.530 4.530 4.694 -0.164 RESID 47 (D): C 176.000 176.000 175.862 0.138 RESID 47 (D): CA 53.801 53.801 53.828 -0.027 RESID 47 (D): CB 41.216 41.216 40.862 0.354 RESID 47 (D): H 8.138 8.138 7.768 0.370 RESID 48 (F): N 122.260 122.260 123.217 -0.957 RESID 48 (F): HA 4.534 4.534 4.344 0.190 RESID 48 (F): C 176.400 176.400 176.037 0.363 RESID 48 (F): CA 58.067 58.067 58.840 -0.773 RESID 48 (F): CB 39.188 39.188 39.381 -0.193 RESID 48 (F): H 8.174 8.174 7.537 0.637 RESID 49 (T): N 115.040 115.040 118.898 -3.858 RESID 49 (T): HA 4.188 4.188 4.298 -0.110 RESID 49 (T): C 175.500 175.500 174.167 1.333 RESID 49 (T): CA 62.578 62.578 62.210 0.368 RESID 49 (T): CB 69.866 69.866 68.484 1.382 RESID 49 (T): H 8.251 8.251 7.789 0.462 RESID 50 (G): N 111.084 111.084 116.108 -5.024 RESID 50 (G): CA 45.502 45.502 45.192 0.310 RESID 50 (G): H 7.848 7.848 8.243 -0.395 RESID 51 (G): N 109.185 109.185 109.345 -0.160 RESID 51 (G): CA 45.027 45.027 44.232 0.795 RESID 51 (G): H 8.053 8.053 8.298 -0.245 RESID 52 (E): N 121.293 121.293 122.480 -1.187 RESID 52 (E): HA 4.180 4.180 4.052 0.128 RESID 52 (E): C 176.300 176.300 175.954 0.346 RESID 52 (E): CA 56.886 56.886 56.982 -0.096 RESID 52 (E): CB 30.180 30.180 29.130 1.050 RESID 52 (E): H 8.283 8.283 8.573 -0.290 RESID 53 (D): N 123.950 123.950 123.290 0.660 RESID 53 (D): HA 4.619 4.619 4.262 0.357 RESID 53 (D): C 176.200 176.200 175.041 1.159 RESID 53 (D): CA 54.205 54.205 54.716 -0.511 RESID 53 (D): CB 41.734 41.734 40.682 1.052 RESID 53 (D): H 8.653 8.653 8.418 0.235 RESID 54 (A): N 125.053 125.053 125.822 -0.769 RESID 54 (A): HA 4.090 4.090 3.966 0.124 RESID 54 (A): C 170.500 170.500 178.216 -7.716 RESID 54 (A): CA 55.025 55.025 53.420 1.605 RESID 54 (A): CB 18.681 18.681 18.884 -0.203 RESID 54 (A): H 8.274 8.274 8.195 0.079 RESID 55 (Q): N 119.004 119.004 120.528 -1.524 RESID 55 (Q): HA 4.059 4.059 3.843 0.216 RESID 55 (Q): C 178.700 178.700 177.691 1.009 RESID 55 (Q): CA 58.824 58.824 58.501 0.323 RESID 55 (Q): CB 28.216 28.216 28.095 0.121 RESID 55 (Q): H 8.223 8.223 7.730 0.493 RESID 56 (Y): N 120.546 120.546 119.558 0.988 RESID 56 (Y): HA 4.151 4.151 4.071 0.080 RESID 56 (Y): C 176.600 176.600 177.363 -0.763 RESID 56 (Y): CA 60.802 60.802 61.388 -0.586 RESID 56 (Y): CB 37.560 37.560 38.437 -0.877 RESID 56 (Y): H 8.210 8.210 8.999 -0.789 RESID 57 (D): N 119.988 119.988 119.550 0.438 RESID 57 (D): HA 3.835 3.835 4.408 -0.573 RESID 57 (D): C 178.100 178.100 177.655 0.445 RESID 57 (D): CA 58.013 58.013 58.253 -0.240 RESID 57 (D): CB 40.070 40.070 40.711 -0.641 RESID 57 (D): H 8.399 8.399 7.868 0.531 RESID 58 (A): N 120.051 120.051 121.467 -1.416 RESID 58 (A): HA 4.055 4.055 4.088 -0.033 RESID 58 (A): C 170.300 170.300 179.870 -9.570 RESID 58 (A): CA 55.069 55.069 54.969 0.100 RESID 58 (A): CB 17.960 17.960 18.457 -0.497 RESID 58 (A): H 7.311 7.311 7.864 -0.553 RESID 59 (I): N 120.713 120.713 119.277 1.436 RESID 59 (I): HA 3.673 3.673 3.431 0.242 RESID 59 (I): C 177.900 177.900 177.431 0.469 RESID 59 (I): CA 65.433 65.433 65.228 0.205 RESID 59 (I): CB 38.891 38.891 37.780 1.111 RESID 59 (I): H 7.491 7.491 7.304 0.187 RESID 60 (Y): N 120.054 120.054 120.603 -0.549 RESID 60 (Y): HA 3.616 3.616 3.636 -0.020 RESID 60 (Y): C 178.300 178.300 177.283 1.017 RESID 60 (Y): CA 62.789 62.789 61.865 0.924 RESID 60 (Y): CB 37.908 37.908 38.480 -0.572 RESID 60 (Y): H 8.579 8.579 8.532 0.047 RESID 61 (N): N 118.196 118.196 115.519 2.677 RESID 61 (N): HA 4.069 4.069 4.387 -0.318 RESID 61 (N): C 177.400 177.400 175.660 1.740 RESID 61 (N): CA 56.137 56.137 55.752 0.385 RESID 61 (N): CB 37.892 37.892 38.056 -0.164 RESID 61 (N): H 8.423 8.423 8.478 -0.055 RESID 62 (N): N 119.601 119.601 115.892 3.709 RESID 62 (N): HA 4.386 4.386 4.492 -0.106 RESID 62 (N): CA 55.792 55.792 54.700 1.091 RESID 62 (N): CB 38.785 38.785 39.217 -0.432 RESID 62 (N): H 7.842 7.842 7.141 0.701 RESID 63 (V): N 119.736 119.736 116.997 2.739 RESID 63 (V): HA 3.578 3.578 3.758 -0.180 RESID 63 (V): CA 65.435 65.435 64.133 1.302 RESID 63 (V): CB 31.940 31.940 31.133 0.807 RESID 63 (V): H 8.236 8.236 7.550 0.686 RESID 64 (T): N 106.873 106.873 110.918 -4.045 RESID 64 (T): HA 3.741 3.741 4.187 -0.446 RESID 64 (T): C 176.700 176.700 174.158 2.542 RESID 64 (T): CA 63.553 63.553 61.503 2.050 RESID 64 (T): CB 69.964 69.964 70.222 -0.258 RESID 64 (T): H 7.489 7.489 7.359 0.130 RESID 65 (K): N 117.048 117.048 119.506 -2.458 RESID 65 (K): HA 3.834 3.834 4.536 -0.702 RESID 65 (K): C 176.900 176.900 176.180 0.720 RESID 65 (K): CA 57.080 57.080 56.370 0.710 RESID 65 (K): CB 30.114 30.114 33.384 -3.270 RESID 65 (K): H 7.486 7.486 9.344 -1.858 RESID 66 (G): N 105.864 105.864 104.263 1.601 RESID 66 (G): C 175.300 175.300 173.417 1.883 RESID 66 (G): CA 45.113 45.113 45.469 -0.356 RESID 66 (G): H 7.916 7.916 8.041 -0.125 RESID 67 (E): N 120.432 120.432 121.421 -0.989 RESID 67 (E): HA 4.199 4.199 4.536 -0.337 RESID 67 (E): C 175.900 175.900 174.362 1.538 RESID 67 (E): CA 56.148 56.148 54.691 1.457 RESID 67 (E): CB 30.096 30.096 31.147 -1.051 RESID 67 (E): H 7.497 7.497 8.010 -0.513 RESID 68 (N): N 119.053 119.053 116.671 2.382 RESID 68 (N): HA 4.684 4.684 4.839 -0.155 RESID 68 (N): C 174.600 174.600 174.450 0.150 RESID 68 (N): CA 53.020 53.020 53.583 -0.562 RESID 68 (N): CB 37.355 37.355 40.410 -3.055 RESID 68 (N): H 8.575 8.575 8.495 0.080 RESID 69 (G): N 110.097 110.097 113.613 -3.516 RESID 69 (G): C 171.800 171.800 173.473 -1.673 RESID 69 (G): CA 43.903 43.903 44.872 -0.969 RESID 69 (G): H 7.195 7.195 9.073 -1.878 RESID 70 (V): N 121.816 121.816 120.641 1.175 RESID 70 (V): HA 3.542 3.542 4.218 -0.676 RESID 70 (V): C 175.200 175.200 175.344 -0.144 RESID 70 (V): CA 62.807 62.807 60.929 1.878 RESID 70 (V): CB 32.625 32.625 30.333 2.292 RESID 70 (V): H 9.166 9.166 8.434 0.732 RESID 71 (S): N 124.469 124.469 122.407 2.062 RESID 71 (S): HA 4.719 4.719 5.231 -0.512 RESID 71 (S): C 174.700 174.700 175.548 -0.848 RESID 71 (S): CA 56.645 56.645 56.101 0.544 RESID 71 (S): CB 65.072 65.072 65.667 -0.595 RESID 71 (S): H 8.748 8.748 7.762 0.986 RESID 72 (F): N 123.011 123.011 123.024 -0.013 RESID 72 (F): HA 3.637 3.637 4.485 -0.848 RESID 72 (F): C 176.800 176.800 176.981 -0.181 RESID 72 (F): CA 61.722 61.722 63.658 -1.936 RESID 72 (F): CB 38.009 38.009 39.439 -1.430 RESID 72 (F): H 9.167 9.167 8.575 0.592 RESID 73 (D): N 116.787 116.787 116.828 -0.041 RESID 73 (D): HA 3.941 3.941 4.325 -0.384 RESID 73 (D): C 178.900 178.900 177.944 0.956 RESID 73 (D): CA 57.564 57.564 56.509 1.055 RESID 73 (D): CB 40.400 40.400 40.663 -0.263 RESID 73 (D): H 8.256 8.256 8.966 -0.710 RESID 74 (N): N 119.445 119.445 119.159 0.286 RESID 74 (N): HA 4.452 4.452 4.370 0.082 RESID 74 (N): C 177.600 177.600 177.101 0.499 RESID 74 (N): CA 55.282 55.282 56.731 -1.450 RESID 74 (N): CB 37.071 37.071 38.391 -1.320 RESID 74 (N): H 7.566 7.566 7.565 0.001 RESID 75 (Y): N 125.730 125.730 121.048 4.682 RESID 75 (Y): HA 3.835 3.835 3.940 -0.105 RESID 75 (Y): C 176.200 176.200 177.103 -0.903 RESID 75 (Y): CA 62.040 62.040 61.163 0.877 RESID 75 (Y): CB 38.956 38.956 38.074 0.882 RESID 75 (Y): H 8.566 8.566 8.067 0.499 RESID 76 (V): N 119.563 119.563 118.351 1.212 RESID 76 (V): HA 2.514 2.514 3.444 -0.930 RESID 76 (V): C 177.100 177.100 178.388 -1.288 RESID 76 (V): CA 66.698 66.698 65.671 1.027 RESID 76 (V): CB 31.477 31.477 30.325 1.152 RESID 76 (V): H 8.183 8.183 7.502 0.681 RESID 77 (Q): N 116.604 116.604 119.464 -2.860 RESID 77 (Q): HA 3.666 3.666 3.869 -0.203 RESID 77 (Q): C 177.700 177.700 178.051 -0.351 RESID 77 (Q): CA 58.942 58.942 59.201 -0.259 RESID 77 (Q): CB 28.026 28.026 28.405 -0.379 RESID 77 (Q): H 7.252 7.252 8.547 -1.295 RESID 78 (Y): N 119.637 119.637 121.644 -2.007 RESID 78 (Y): HA 4.089 4.089 4.275 -0.186 RESID 78 (Y): C 177.300 177.300 177.948 -0.648 RESID 78 (Y): CA 61.104 61.104 60.887 0.217 RESID 78 (Y): CB 38.676 38.676 37.976 0.700 RESID 78 (Y): H 7.546 7.546 7.727 -0.181 RESID 79 (M): N 117.108 117.108 117.291 -0.183 RESID 79 (M): HA 3.733 3.733 3.788 -0.055 RESID 79 (M): C 169.500 169.500 177.903 -8.403 RESID 79 (M): CA 55.881 55.881 57.370 -1.489 RESID 79 (M): CB 31.061 31.061 32.151 -1.090 RESID 79 (M): H 8.167 8.167 8.074 0.093 RESID 80 (K): N 120.568 120.568 118.409 2.159 RESID 80 (K): HA 3.958 3.958 4.001 -0.043 RESID 80 (K): C 178.100 178.100 178.424 -0.324 RESID 80 (K): CA 58.844 58.844 58.785 0.059 RESID 80 (K): CB 32.027 32.027 31.739 0.288 RESID 80 (K): H 8.287 8.287 8.025 0.262 RESID 81 (E): N 119.434 119.434 119.285 0.149 RESID 81 (E): HA 3.987 3.987 4.121 -0.134 RESID 81 (E): C 178.400 178.400 178.490 -0.090 RESID 81 (E): CA 58.205 58.205 58.458 -0.253 RESID 81 (E): CB 29.297 29.297 29.655 -0.358 RESID 81 (E): H 7.466 7.466 8.100 -0.634 RESID 82 (K): N 119.075 119.075 120.118 -1.043 RESID 82 (K): HA 3.944 3.944 3.888 0.056 RESID 82 (K): CA 56.567 56.567 57.430 -0.863 RESID 82 (K): CB 31.055 31.055 31.856 -0.801 RESID 82 (K): H 7.665 7.665 7.892 -0.227 RESID 83 (N): N 118.984 118.984 118.457 0.527 RESID 83 (N): HA 4.533 4.533 4.322 0.211 RESID 83 (N): C 177.400 177.400 176.682 0.718 RESID 83 (N): CA 54.286 54.286 56.365 -2.079 RESID 83 (N): CB 39.094 39.094 38.401 0.694 RESID 83 (N): H 7.873 7.873 8.061 -0.188 RESID 84 (D): N 121.016 121.016 116.446 4.570 RESID 84 (D): HA 4.482 4.482 4.575 -0.093 RESID 84 (D): CA 54.956 54.956 55.224 -0.268 RESID 84 (D): CB 40.994 40.994 40.523 0.471 RESID 84 (D): H 7.934 7.934 7.679 0.255 RESID 85 (E): N 120.466 120.466 117.992 2.474 RESID 85 (E): HA 4.107 4.107 4.275 -0.168 RESID 85 (E): CA 56.722 56.722 56.312 0.410 RESID 85 (E): CB 30.231 30.231 29.781 0.450 RESID 85 (E): H 7.866 7.866 7.700 0.166 RESID 86 (N): N 120.117 120.117 119.092 1.025 RESID 86 (N): HA 4.752 4.752 4.984 -0.232 RESID 86 (N): CA 51.239 51.239 51.759 -0.520 RESID 86 (N): CB 38.680 38.680 38.577 0.103 RESID 86 (N): H 8.025 8.025 7.463 0.562 RESID 87 (P): HA 4.358 4.358 4.398 -0.040 RESID 87 (P): CA 62.726 62.726 63.100 -0.374 RESID 87 (P): CB 31.865 31.865 32.244 -0.379 RESID 88 (S): N 117.728 117.728 115.686 2.042 RESID 88 (S): CA 56.104 56.104 57.405 -1.301 RESID 88 (S): CB 63.529 63.529 62.475 1.054 RESID 88 (S): H 8.127 8.127 9.079 -0.952 RESID 89 (P): HA 4.118 4.118 4.401 -0.283 RESID 89 (P): C 178.100 178.100 176.998 1.102 RESID 89 (P): CA 65.267 65.267 63.495 1.772 RESID 89 (P): CB 31.768 31.768 30.694 1.074 RESID 90 (E): N 118.598 118.598 119.501 -0.903 RESID 90 (E): HA 4.013 4.013 3.852 0.161 RESID 90 (E): C 178.500 178.500 178.122 0.378 RESID 90 (E): CA 59.204 59.204 59.305 -0.101 RESID 90 (E): CB 29.188 29.188 28.919 0.269 RESID 90 (E): H 8.457 8.457 8.429 0.028 RESID 91 (Q): N 120.629 120.629 118.890 1.739 RESID 91 (Q): HA 4.060 4.060 3.938 0.122 RESID 91 (Q): C 178.200 178.200 177.935 0.265 RESID 91 (Q): CA 57.928 57.928 58.074 -0.146 RESID 91 (Q): CB 28.938 28.938 27.862 1.076 RESID 91 (Q): H 7.823 7.823 7.649 0.174 RESID 92 (L): N 120.262 120.262 118.348 1.914 RESID 92 (L): HA 3.701 3.701 3.580 0.121 RESID 92 (L): C 177.700 177.700 177.880 -0.180 RESID 92 (L): CA 57.184 57.184 57.108 0.076 RESID 92 (L): CB 41.137 41.137 41.039 0.098 RESID 92 (L): H 7.962 7.962 7.852 0.110 RESID 93 (N): N 117.378 117.378 117.156 0.222 RESID 93 (N): HA 4.401 4.401 4.338 0.063 RESID 93 (N): C 177.600 177.600 177.302 0.298 RESID 93 (N): CA 56.630 56.630 56.689 -0.059 RESID 93 (N): CB 38.732 38.732 38.411 0.321 RESID 93 (N): H 8.258 8.258 8.114 0.144 RESID 94 (E): N 120.196 120.196 120.060 0.136 RESID 94 (E): HA 4.032 4.032 4.082 -0.050 RESID 94 (E): C 178.800 178.800 179.155 -0.355 RESID 94 (E): CA 59.097 59.097 58.786 0.311 RESID 94 (E): CB 29.446 29.446 29.231 0.215 RESID 94 (E): H 7.732 7.732 7.696 0.036 RESID 95 (I): N 120.690 120.690 120.397 0.293 RESID 95 (I): HA 3.746 3.746 3.774 -0.028 RESID 95 (I): C 178.500 178.500 178.250 0.250 RESID 95 (I): CA 64.361 64.361 63.094 1.267 RESID 95 (I): CB 38.351 38.351 36.586 1.765 RESID 95 (I): H 7.655 7.655 7.785 -0.130 RESID 96 (F): N 119.593 119.593 117.220 2.373 RESID 96 (F): HA 4.208 4.208 4.074 0.134 RESID 96 (F): C 177.500 177.500 177.591 -0.091 RESID 96 (F): CA 58.841 58.841 59.202 -0.361 RESID 96 (F): CB 37.592 37.592 37.281 0.312 RESID 96 (F): H 8.372 8.372 8.208 0.164 RESID 97 (S): N 113.979 113.979 112.982 0.997 RESID 97 (S): HA 4.131 4.131 4.436 -0.305 RESID 97 (S): C 175.900 175.900 175.109 0.791 RESID 97 (S): CA 61.348 61.348 60.360 0.988 RESID 97 (S): CB 63.133 63.133 63.018 0.115 RESID 97 (S): H 8.066 8.066 7.822 0.244 RESID 98 (T): N 114.590 114.590 117.023 -2.433 RESID 98 (T): HA 4.218 4.218 4.255 -0.037 RESID 98 (T): C 176.000 176.000 175.921 0.079 RESID 98 (T): CA 64.178 64.178 65.162 -0.984 RESID 98 (T): CB 69.359 69.359 69.488 -0.129 RESID 98 (T): H 7.558 7.558 7.614 -0.056 RESID 99 (I): N 119.971 119.971 117.580 2.391 RESID 99 (I): HA 4.022 4.022 4.277 -0.255 RESID 99 (I): C 176.200 176.200 177.325 -1.125 RESID 99 (I): CA 62.832 62.832 63.265 -0.433 RESID 99 (I): CB 38.723 38.723 37.626 1.097 RESID 99 (I): H 7.710 7.710 8.489 -0.779 RESID 100 (A): N 124.270 124.270 123.171 1.099 RESID 100 (A): HA 4.118 4.118 4.225 -0.107 RESID 100 (A): CA 52.661 52.661 52.201 0.460 RESID 100 (A): CB 18.923 18.923 18.114 0.809 RESID 100 (A): H 8.022 8.022 7.430 0.592 RESID 101 (A): N 121.274 121.274 121.579 -0.305 RESID 101 (A): HA 4.109 4.109 4.097 0.012 RESID 101 (A): CA 53.408 53.408 53.448 -0.040 RESID 101 (A): CB 18.232 18.232 17.924 0.308 RESID 101 (A): H 7.453 7.453 7.362 0.091 RESID 102 (G): N 108.895 108.895 113.061 -4.166 RESID 102 (G): C 174.400 174.400 174.439 -0.039 RESID 102 (G): CA 45.494 45.494 44.935 0.559 RESID 102 (G): H 8.505 8.505 8.846 -0.341 RESID 103 (K): N 120.273 120.273 121.524 -1.251 RESID 103 (K): HA 4.492 4.492 4.689 -0.197 RESID 103 (K): C 176.400 176.400 175.820 0.580 RESID 103 (K): CA 55.928 55.928 55.262 0.666 RESID 103 (K): CB 33.927 33.927 34.115 -0.188 RESID 103 (K): H 7.840 7.840 7.838 0.002 RESID 104 (D): N 120.706 120.706 121.272 -0.566 RESID 104 (D): HA 4.499 4.499 4.349 0.150 RESID 104 (D): C 175.300 175.300 175.558 -0.258 RESID 104 (D): CA 54.989 54.989 56.237 -1.248 RESID 104 (D): CB 41.292 41.292 41.128 0.164 RESID 104 (D): H 8.533 8.533 8.901 -0.368 RESID 105 (S): N 111.957 111.957 111.873 0.084 RESID 105 (S): HA 4.798 4.798 4.889 -0.091 RESID 105 (S): C 174.400 174.400 173.225 1.175 RESID 105 (S): CA 57.085 57.085 57.030 0.055 RESID 105 (S): CB 64.825 64.825 66.354 -1.529 RESID 105 (S): H 7.593 7.593 7.599 -0.006 RESID 106 (I): N 117.998 117.998 124.828 -6.830 RESID 106 (I): HA 4.881 4.881 4.617 0.264 RESID 106 (I): CA 58.828 58.828 59.487 -0.659 RESID 106 (I): CB 41.368 41.368 40.088 1.280 RESID 106 (I): H 8.603 8.603 9.206 -0.603 RESID 107 (T): HA 4.861 4.861 4.612 0.249 RESID 107 (T): CA 59.889 59.889 61.419 -1.530 RESID 107 (T): CB 72.297 72.297 70.158 2.139 RESID 108 (E): N 122.308 122.308 123.827 -1.519 RESID 108 (E): HA 3.977 3.977 4.050 -0.073 RESID 108 (E): CA 60.890 60.890 60.287 0.603 RESID 108 (E): CB 29.526 29.526 29.604 -0.078 RESID 108 (E): H 9.466 9.466 9.100 0.366 RESID 109 (T): N 115.054 115.054 114.441 0.613 RESID 109 (T): HA 3.996 3.996 4.003 -0.007 RESID 109 (T): CA 66.447 66.447 66.623 -0.176 RESID 109 (T): CB 68.440 68.440 68.571 -0.131 RESID 109 (T): H 8.056 8.056 8.077 -0.021 RESID 110 (D): N 122.782 122.782 120.806 1.976 RESID 110 (D): HA 4.239 4.239 4.635 -0.396 RESID 110 (D): CA 57.660 57.660 56.622 1.038 RESID 110 (D): CB 41.009 41.009 41.300 -0.291 RESID 110 (D): H 7.724 7.724 7.685 0.039 RESID 111 (M): N 118.815 118.815 119.338 -0.523 RESID 111 (M): HA 3.697 3.697 4.088 -0.391 RESID 111 (M): CA 60.349 60.349 59.678 0.671 RESID 111 (M): CB 34.330 34.330 33.223 1.107 RESID 111 (M): H 7.838 7.838 8.150 -0.312 RESID 112 (Q): N 119.936 119.936 115.044 4.892 RESID 112 (Q): HA 4.003 4.003 4.210 -0.207 RESID 112 (Q): CA 58.941 58.941 57.753 1.188 RESID 112 (Q): CB 28.308 28.308 28.343 -0.035 RESID 112 (Q): H 8.306 8.306 8.438 -0.132 RESID 113 (K): N 122.060 122.060 119.781 2.279 RESID 113 (K): HA 3.978 3.978 4.244 -0.266 RESID 113 (K): CA 58.991 58.991 57.457 1.534 RESID 113 (K): CB 32.169 32.169 32.428 -0.259 RESID 113 (K): H 8.372 8.372 7.724 0.648 RESID 114 (A): N 119.673 119.673 120.386 -0.713 RESID 114 (A): HA 4.253 4.253 4.366 -0.113 RESID 114 (A): C 177.400 177.400 177.496 -0.096 RESID 114 (A): CA 52.116 52.116 52.274 -0.158 RESID 114 (A): CB 19.202 19.202 18.463 0.739 RESID 114 (A): H 7.403 7.403 7.893 -0.490 RESID 115 (G): N 131.200 131.200 107.019 24.181 RESID 115 (G): C 175.300 175.300 174.969 0.331 RESID 115 (G): CA 45.484 45.484 45.669 -0.185 RESID 115 (G): H 7.735 7.735 8.031 -0.296 RESID 116 (M): N 118.811 118.811 118.765 0.046 RESID 116 (M): HA 4.225 4.225 4.472 -0.247 RESID 116 (M): C 175.600 175.600 176.406 -0.806 RESID 116 (M): CA 56.950 56.950 55.469 1.480 RESID 116 (M): CB 33.851 33.851 33.561 0.290 RESID 116 (M): H 7.489 7.489 7.556 -0.067 RESID 117 (S): N 118.393 118.393 117.327 1.066 RESID 117 (S): HA 4.374 4.374 4.385 -0.011 RESID 117 (S): C 174.800 174.800 175.960 -1.160 RESID 117 (S): CA 56.930 56.930 59.270 -2.340 RESID 117 (S): CB 65.623 65.623 63.996 1.627 RESID 117 (S): H 8.537 8.537 8.339 0.198 RESID 118 (A): N 124.185 124.185 129.867 -5.682 RESID 118 (A): HA 3.946 3.946 3.989 -0.043 RESID 118 (A): C 170.200 170.200 179.149 -8.949 RESID 118 (A): CA 55.627 55.627 55.328 0.299 RESID 118 (A): CB 17.964 17.964 18.856 -0.892 RESID 118 (A): H 8.824 8.824 8.310 0.514 RESID 119 (E): N 117.484 117.484 117.071 0.413 RESID 119 (E): HA 3.954 3.954 3.994 -0.040 RESID 119 (E): C 169.700 169.700 178.727 -9.027 RESID 119 (E): CA 60.016 60.016 59.306 0.710 RESID 119 (E): CB 28.990 28.990 28.963 0.027 RESID 119 (E): H 8.747 8.747 8.741 0.006 RESID 120 (Q): N 121.575 121.575 116.940 4.635 RESID 120 (Q): HA 3.932 3.932 4.288 -0.356 RESID 120 (Q): C 177.900 177.900 178.052 -0.152 RESID 120 (Q): CA 59.022 59.022 57.190 1.832 RESID 120 (Q): CB 28.870 28.870 29.373 -0.503 RESID 120 (Q): H 7.716 7.716 7.692 0.024 RESID 121 (I): N 120.829 120.829 121.628 -0.799 RESID 121 (I): HA 3.511 3.511 3.688 -0.177 RESID 121 (I): CA 65.948 65.948 65.529 0.419 RESID 121 (I): CB 38.026 38.026 37.847 0.179 RESID 121 (I): H 8.282 8.282 8.310 -0.028 RESID 122 (E): N 119.183 119.183 118.199 0.984 RESID 122 (E): HA 3.760 3.760 4.005 -0.245 RESID 122 (E): C 178.900 178.900 178.248 0.652 RESID 122 (E): CA 59.188 59.188 58.400 0.788 RESID 122 (E): CB 28.963 28.963 29.333 -0.370 RESID 122 (E): H 8.192 8.192 8.261 -0.069 RESID 123 (Y): N 120.766 120.766 119.968 0.798 RESID 123 (Y): HA 4.010 4.010 4.288 -0.278 RESID 123 (Y): C 177.700 177.700 177.373 0.327 RESID 123 (Y): CA 61.797 61.797 61.247 0.550 RESID 123 (Y): CB 37.919 37.919 39.016 -1.097 RESID 123 (Y): H 7.637 7.637 7.701 -0.064 RESID 124 (V): N 122.269 122.269 119.353 2.916 RESID 124 (V): HA 3.139 3.139 3.446 -0.307 RESID 124 (V): C 170.900 170.900 178.047 -7.147 RESID 124 (V): CA 67.172 67.172 66.557 0.615 RESID 124 (V): CB 31.308 31.308 30.885 0.423 RESID 124 (V): H 7.976 7.976 8.355 -0.379 RESID 125 (K): N 117.140 117.140 116.487 0.653 RESID 125 (K): HA 3.189 3.189 3.386 -0.197 RESID 125 (K): CA 58.878 58.878 58.246 0.632 RESID 125 (K): CB 32.179 32.179 32.001 0.178 RESID 125 (K): H 7.967 7.967 7.830 0.137 RESID 126 (A): N 118.076 118.076 118.813 -0.737 RESID 126 (A): HA 4.174 4.174 4.364 -0.190 RESID 126 (A): C 178.500 178.500 178.124 0.376 RESID 126 (A): CA 52.910 52.910 53.306 -0.396 RESID 126 (A): CB 19.425 19.425 19.396 0.028 RESID 126 (A): H 7.386 7.386 7.450 -0.064 RESID 127 (N): N 114.608 114.608 116.465 -1.857 RESID 127 (N): HA 4.647 4.647 4.636 0.011 RESID 127 (N): C 173.900 173.900 175.099 -1.199 RESID 127 (N): CA 54.749 54.749 53.657 1.092 RESID 127 (N): CB 41.696 41.696 40.453 1.243 RESID 127 (N): H 7.276 7.276 7.729 -0.453 RESID 128 (L): N 122.909 122.909 122.973 -0.064 RESID 128 (L): HA 4.529 4.529 4.833 -0.304 RESID 128 (L): CA 53.867 53.867 51.603 2.264 RESID 128 (L): CB 41.539 41.539 42.065 -0.526 RESID 128 (L): H 7.985 7.985 8.131 -0.146 RESID 129 (P): HA 4.448 4.448 4.584 -0.136 RESID 129 (P): C 177.500 177.500 175.942 1.558 RESID 129 (P): CA 62.193 62.193 62.534 -0.341 RESID 129 (P): CB 32.142 32.142 32.771 -0.629 RESID 130 (Q): N 122.257 122.257 122.062 0.195 RESID 130 (Q): HA 4.110 4.110 4.719 -0.609 RESID 130 (Q): CA 56.201 56.201 54.203 1.998 RESID 130 (Q): CB 30.013 30.013 30.603 -0.590 RESID 130 (Q): H 8.493 8.493 8.395 0.098 RESID 131 (K): N 125.905 125.905 127.234 -1.329 RESID 131 (K): HA 4.181 4.181 4.483 -0.302 RESID 131 (K): C 176.400 176.400 176.622 -0.222 RESID 131 (K): CA 56.137 56.137 54.522 1.615 RESID 131 (K): CB 35.078 35.078 30.792 4.286 RESID 131 (K): H 8.180 8.180 8.040 0.140 RESID 132 (G): N 123.073 123.073 114.278 8.795 RESID 132 (G): H 8.071 8.071 8.321 -0.250 RESID 133 (D): CA 54.013 54.013 53.372 0.641 RESID 133 (D): CB 40.622 40.622 42.124 -1.502 RESID 134 (G): N 108.689 108.689 108.868 -0.179 RESID 134 (G): CA 45.194 45.194 44.733 0.461 RESID 134 (G): H 7.729 7.729 8.045 -0.316 RESID 135 (Y): HA 4.723 4.723 4.782 -0.059 RESID 135 (Y): C 175.300 175.300 175.635 -0.335 RESID 135 (Y): CA 58.138 58.138 58.184 -0.046 RESID 135 (Y): CB 40.943 40.943 38.434 2.509 RESID 136 (D): N 122.768 122.768 126.495 -3.727 RESID 136 (D): HA 4.547 4.547 4.525 0.022 RESID 136 (D): C 175.100 175.100 177.317 -2.217 RESID 136 (D): CA 52.882 52.882 54.003 -1.121 RESID 136 (D): CB 41.308 41.308 40.527 0.781 RESID 136 (D): H 8.737 8.737 8.913 -0.176 RESID 137 (Y): N 124.052 124.052 125.054 -1.002 RESID 137 (Y): HA 4.218 4.218 4.209 0.009 RESID 137 (Y): C 176.000 176.000 175.787 0.213 RESID 137 (Y): CA 58.786 58.786 58.692 0.094 RESID 137 (Y): CB 38.481 38.481 37.157 1.324 RESID 137 (Y): H 7.526 7.526 8.057 -0.531 RESID 138 (A): N 124.484 124.484 121.259 3.225 RESID 138 (A): HA 3.867 3.867 4.062 -0.195 RESID 138 (A): CA 54.520 54.520 51.987 2.533 RESID 138 (A): CB 18.142 18.142 17.125 1.017 RESID 138 (A): H 7.839 7.839 7.502 0.337 RESID 139 (A): N 119.418 119.418 122.179 -2.761 RESID 139 (A): HA 4.070 4.070 4.034 0.036 RESID 139 (A): CA 53.304 53.304 55.024 -1.720 RESID 139 (A): CB 18.856 18.856 18.488 0.368 RESID 139 (A): H 7.632 7.632 7.702 -0.070 RESID 140 (W): N 119.411 119.411 119.339 0.072 RESID 140 (W): HA 4.443 4.443 4.368 0.075 RESID 140 (W): C 169.900 169.900 177.467 -7.567 RESID 140 (W): CA 58.403 58.403 61.082 -2.679 RESID 140 (W): CB 30.053 30.053 29.588 0.465 RESID 140 (W): H 7.618 7.618 7.647 -0.029 RESID 141 (V): N 119.003 119.003 112.312 6.691 RESID 141 (V): HA 3.788 3.788 3.807 -0.018 RESID 141 (V): C 177.600 177.600 176.517 1.083 RESID 141 (V): CA 62.843 62.843 63.133 -0.291 RESID 141 (V): CB 32.438 32.438 31.505 0.933 RESID 141 (V): H 7.715 7.715 7.092 0.623 RESID 142 (K): N 123.396 123.396 120.845 2.551 RESID 142 (K): HA 4.183 4.183 4.096 0.087 RESID 142 (K): CA 56.610 56.610 57.894 -1.284 RESID 142 (K): CB 32.952 32.952 32.378 0.574 RESID 142 (K): H 7.655 7.655 7.984 -0.329 RESID 143 (T): N 114.838 114.838 113.580 1.258 RESID 143 (T): HA 4.262 4.262 4.467 -0.205 RESID 143 (T): CA 61.601 61.601 61.880 -0.279 RESID 143 (T): CB 69.843 69.843 70.601 -0.758 RESID 143 (T): H 7.904 7.904 7.705 0.199 N HA C CA CB H RESID 3 (S): 2.258 ----- 1.336 -2.912 -2.273 -0.745 RESID 4 (S): 0.863 -0.281 -0.626 0.443 0.533 -0.333 RESID 5 (G): -5.014 ----- 2.648 -0.372 ----- -0.276 RESID 6 (V): -1.139 -0.029 ----- 0.768 -1.056 -0.079 RESID 7 (T): -0.835 0.099 ----- -0.771 1.296 0.293 RESID 8 (A): -6.483 -0.034 ----- 0.023 -1.010 0.279 RESID 9 (E): 0.968 -0.037 -9.587 0.463 -0.223 0.087 RESID 10 (Q): 1.744 -0.460 -0.790 -0.315 0.122 -0.122 RESID 11 (M): 0.553 -0.195 1.087 -0.853 -1.606 0.479 RESID 12 (Q): -0.950 -0.125 0.715 0.156 -1.194 -0.146 RESID 13 (E): 1.180 -0.109 -8.621 1.168 -0.479 -0.398 RESID 14 (F): -0.677 0.863 1.780 -2.950 -1.140 0.103 RESID 15 (K): 3.424 2.613 -0.482 1.339 0.551 1.013 RESID 16 (Q): 0.104 -0.378 -9.245 1.876 -0.167 0.434 RESID 17 (S): -1.340 0.001 -1.785 -0.600 -0.207 -0.301 RESID 18 (F): 6.135 -1.216 1.305 4.917 2.328 0.667 RESID 19 (D): -3.584 -0.324 1.168 2.009 -0.105 0.572 RESID 20 (A): -0.675 -0.234 -9.059 0.059 -1.042 -0.617 RESID 21 (F): -0.824 -0.389 -1.769 -0.600 -0.977 -0.678 RESID 22 (D): 5.563 0.043 -0.120 -5.191 -0.876 -1.456 RESID 23 (G): 5.023 ----- 0.204 1.670 ----- -1.081 RESID 24 (N): -6.282 -0.667 1.013 -1.060 -3.254 -0.229 RESID 25 (H): -2.638 0.129 0.675 -0.594 -1.688 -0.364 RESID 26 (D): -7.055 2.041 ----- -0.442 1.292 0.111 RESID 27 (G): 8.681 ----- 0.337 0.849 ----- 3.289 RESID 28 (I): 3.556 -0.598 2.350 -0.856 2.252 0.629 RESID 29 (L): 2.099 0.264 0.991 -0.864 -5.269 -0.102 RESID 30 (D): 5.887 -0.430 -2.249 0.295 -3.565 -0.481 RESID 31 (K): -4.589 -0.290 -8.014 2.437 1.361 -0.155 RESID 32 (L): -1.474 0.222 -0.887 -0.766 0.205 -0.512 RESID 33 (E): 5.208 0.067 ----- -0.894 2.243 0.316 RESID 34 (F): -3.070 -0.524 -1.127 -0.104 -2.618 1.106 RESID 35 (R): 3.031 -0.134 0.947 -0.145 0.274 -1.122 RESID 36 (S): -0.907 -0.204 ----- -0.796 -0.125 -0.218 RESID 37 (C): 2.003 -1.916 ----- -2.201 -1.093 -0.502 RESID 38 (L): -1.271 -0.159 -8.222 0.390 -0.227 -0.288 RESID 39 (S): -1.271 -0.235 1.075 -0.163 -0.506 0.374 RESID 40 (S): 1.270 -0.043 -0.169 0.146 -0.373 -0.187 RESID 41 (M): -1.843 -0.086 -0.299 0.097 0.901 -0.946 RESID 42 (G): 0.354 ----- 0.363 0.609 ----- -0.044 RESID 43 (L): -2.176 -0.366 -1.000 -0.859 0.309 -0.329 RESID 44 (I): -1.777 -0.072 -0.603 -0.874 0.743 -0.716 RESID 45 (D): -0.451 -0.142 0.105 1.193 1.376 -0.200 RESID 46 (I): 0.737 -0.067 0.634 0.223 0.666 0.346 RESID 47 (D): 4.839 -0.164 0.138 -0.027 0.354 0.370 RESID 48 (F): -0.957 0.190 0.363 -0.773 -0.193 0.637 RESID 49 (T): -3.858 -0.110 1.333 0.368 1.382 0.462 RESID 50 (G): -5.024 ----- ----- 0.310 ----- -0.395 RESID 51 (G): -0.160 ----- ----- 0.795 ----- -0.245 RESID 52 (E): -1.187 0.128 0.346 -0.096 1.050 -0.290 RESID 53 (D): 0.660 0.357 1.159 -0.511 1.052 0.235 RESID 54 (A): -0.769 0.124 -7.716 1.605 -0.203 0.079 RESID 55 (Q): -1.524 0.216 1.009 0.323 0.121 0.493 RESID 56 (Y): 0.988 0.080 -0.763 -0.586 -0.877 -0.789 RESID 57 (D): 0.438 -0.573 0.445 -0.240 -0.641 0.531 RESID 58 (A): -1.416 -0.033 -9.570 0.100 -0.497 -0.553 RESID 59 (I): 1.436 0.242 0.469 0.205 1.111 0.187 RESID 60 (Y): -0.549 -0.020 1.017 0.924 -0.572 0.047 RESID 61 (N): 2.677 -0.318 1.740 0.385 -0.164 -0.055 RESID 62 (N): 3.709 -0.106 ----- 1.091 -0.432 0.701 RESID 63 (V): 2.739 -0.180 ----- 1.302 0.807 0.686 RESID 64 (T): -4.045 -0.446 2.542 2.050 -0.258 0.130 RESID 65 (K): -2.458 -0.702 0.720 0.710 -3.270 -1.858 RESID 66 (G): 1.601 ----- 1.883 -0.356 ----- -0.125 RESID 67 (E): -0.989 -0.337 1.538 1.457 -1.051 -0.513 RESID 68 (N): 2.382 -0.155 0.150 -0.562 -3.055 0.080 RESID 69 (G): -3.516 ----- -1.673 -0.969 ----- -1.878 RESID 70 (V): 1.175 -0.676 -0.144 1.878 2.292 0.732 RESID 71 (S): 2.062 -0.512 -0.848 0.544 -0.595 0.986 RESID 72 (F): -0.013 -0.848 -0.181 -1.936 -1.430 0.592 RESID 73 (D): -0.041 -0.384 0.956 1.055 -0.263 -0.710 RESID 74 (N): 0.286 0.082 0.499 -1.450 -1.320 0.001 RESID 75 (Y): 4.682 -0.105 -0.903 0.877 0.882 0.499 RESID 76 (V): 1.212 -0.930 -1.288 1.027 1.152 0.681 RESID 77 (Q): -2.860 -0.203 -0.351 -0.259 -0.379 -1.295 RESID 78 (Y): -2.007 -0.186 -0.648 0.217 0.700 -0.181 RESID 79 (M): -0.183 -0.055 -8.403 -1.489 -1.090 0.093 RESID 80 (K): 2.159 -0.043 -0.324 0.059 0.288 0.262 RESID 81 (E): 0.149 -0.134 -0.090 -0.253 -0.358 -0.634 RESID 82 (K): -1.043 0.056 ----- -0.863 -0.801 -0.227 RESID 83 (N): 0.527 0.211 0.718 -2.079 0.694 -0.188 RESID 84 (D): 4.570 -0.093 ----- -0.268 0.471 0.255 RESID 85 (E): 2.474 -0.168 ----- 0.410 0.450 0.166 RESID 86 (N): 1.025 -0.232 ----- -0.520 0.103 0.562 RESID 87 (P): ----- -0.040 ----- -0.374 -0.379 ----- RESID 88 (S): 2.042 ----- ----- -1.301 1.054 -0.952 RESID 89 (P): ----- -0.283 1.102 1.772 1.074 ----- RESID 90 (E): -0.903 0.161 0.378 -0.101 0.269 0.028 RESID 91 (Q): 1.739 0.122 0.265 -0.146 1.076 0.174 RESID 92 (L): 1.914 0.121 -0.180 0.076 0.098 0.110 RESID 93 (N): 0.222 0.063 0.298 -0.059 0.321 0.144 RESID 94 (E): 0.136 -0.050 -0.355 0.311 0.215 0.036 RESID 95 (I): 0.293 -0.028 0.250 1.267 1.765 -0.130 RESID 96 (F): 2.373 0.134 -0.091 -0.361 0.312 0.164 RESID 97 (S): 0.997 -0.305 0.791 0.988 0.115 0.244 RESID 98 (T): -2.433 -0.037 0.079 -0.984 -0.129 -0.056 RESID 99 (I): 2.391 -0.255 -1.125 -0.433 1.097 -0.779 RESID 100 (A): 1.099 -0.107 ----- 0.460 0.809 0.592 RESID 101 (A): -0.305 0.012 ----- -0.040 0.308 0.091 RESID 102 (G): -4.166 ----- -0.039 0.559 ----- -0.341 RESID 103 (K): -1.251 -0.197 0.580 0.666 -0.188 0.002 RESID 104 (D): -0.566 0.150 -0.258 -1.248 0.164 -0.368 RESID 105 (S): 0.084 -0.091 1.175 0.055 -1.529 -0.006 RESID 106 (I): -6.830 0.264 ----- -0.659 1.280 -0.603 RESID 107 (T): ----- 0.249 ----- -1.530 2.139 ----- RESID 108 (E): -1.519 -0.073 ----- 0.603 -0.078 0.366 RESID 109 (T): 0.613 -0.007 ----- -0.176 -0.131 -0.021 RESID 110 (D): 1.976 -0.396 ----- 1.038 -0.291 0.039 RESID 111 (M): -0.523 -0.391 ----- 0.671 1.107 -0.312 RESID 112 (Q): 4.892 -0.207 ----- 1.188 -0.035 -0.132 RESID 113 (K): 2.279 -0.266 ----- 1.534 -0.259 0.648 RESID 114 (A): -0.713 -0.113 -0.096 -0.158 0.739 -0.490 RESID 115 (G): 24.181 ----- 0.331 -0.185 ----- -0.296 RESID 116 (M): 0.046 -0.247 -0.806 1.480 0.290 -0.067 RESID 117 (S): 1.066 -0.011 -1.160 -2.340 1.627 0.198 RESID 118 (A): -5.682 -0.043 -8.949 0.299 -0.892 0.514 RESID 119 (E): 0.413 -0.040 -9.027 0.710 0.027 0.006 RESID 120 (Q): 4.635 -0.356 -0.152 1.832 -0.503 0.024 RESID 121 (I): -0.799 -0.177 ----- 0.419 0.179 -0.028 RESID 122 (E): 0.984 -0.245 0.652 0.788 -0.370 -0.069 RESID 123 (Y): 0.798 -0.278 0.327 0.550 -1.097 -0.064 RESID 124 (V): 2.916 -0.307 -7.147 0.615 0.423 -0.379 RESID 125 (K): 0.653 -0.197 ----- 0.632 0.178 0.137 RESID 126 (A): -0.737 -0.190 0.376 -0.396 0.028 -0.064 RESID 127 (N): -1.857 0.011 -1.199 1.092 1.243 -0.453 RESID 128 (L): -0.064 -0.304 ----- 2.264 -0.526 -0.146 RESID 129 (P): ----- -0.136 1.558 -0.341 -0.629 ----- RESID 130 (Q): 0.195 -0.609 ----- 1.998 -0.590 0.098 RESID 131 (K): -1.329 -0.302 -0.222 1.615 4.286 0.140 RESID 132 (G): 8.795 ----- ----- ----- ----- -0.250 RESID 133 (D): ----- ----- ----- 0.641 -1.502 ----- RESID 134 (G): -0.179 ----- ----- 0.461 ----- -0.316 RESID 135 (Y): ----- -0.059 -0.335 -0.046 2.509 ----- RESID 136 (D): -3.727 0.022 -2.217 -1.121 0.781 -0.176 RESID 137 (Y): -1.002 0.009 0.213 0.094 1.324 -0.531 RESID 138 (A): 3.225 -0.195 ----- 2.533 1.017 0.337 RESID 139 (A): -2.761 0.036 ----- -1.720 0.368 -0.070 RESID 140 (W): 0.072 0.075 -7.567 -2.679 0.465 -0.029 RESID 141 (V): 6.691 -0.018 1.083 -0.291 0.933 0.623 RESID 142 (K): 2.551 0.087 ----- -1.284 0.574 -0.329 RESID 143 (T): 1.258 -0.205 ----- -0.279 -0.758 0.199 DATA CS_STAT_INFO N RMS: 3.542 ppm Count: 135 Average Difference: -0.427 +/- 3.529 ppm DATA CS_STAT_INFO HA RMS: 0.446 ppm Count: 145 Average Difference: 0.079 +/- 0.440 ppm DATA CS_STAT_INFO C RMS: 3.214 ppm Count: 104 Average Difference: 0.849 +/- 3.115 ppm DATA CS_STAT_INFO CA RMS: 1.232 ppm Count: 141 Average Difference: -0.066 +/- 1.234 ppm DATA CS_STAT_INFO CB RMS: 1.270 ppm Count: 129 Average Difference: -0.009 +/- 1.274 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 135 Average Difference: 0.041 +/- 0.587 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 173.887 5.013 RESID 2 (S): CA 57.200 57.200 58.973 -1.773 RESID 3 (S): N 121.400 121.400 116.996 4.404 RESID 3 (S): C 174.700 174.700 172.917 1.783 RESID 3 (S): CA 54.500 54.500 57.235 -2.735 RESID 3 (S): CB 63.800 63.800 66.771 -2.971 RESID 3 (S): H 7.600 7.600 8.308 -0.708 RESID 4 (S): N 118.232 118.232 117.175 1.057 RESID 4 (S): HA 4.352 4.352 4.256 0.096 RESID 4 (S): C 175.000 175.000 175.972 -0.972 RESID 4 (S): CA 58.739 58.739 60.037 -1.298 RESID 4 (S): CB 63.735 63.735 62.878 0.857 RESID 4 (S): H 8.245 8.245 8.478 -0.233 RESID 5 (G): N 111.015 111.015 115.029 -4.014 RESID 5 (G): C 175.900 175.900 173.590 2.310 RESID 5 (G): CA 45.178 45.178 45.970 -0.792 RESID 5 (G): H 8.282 8.282 8.506 -0.224 RESID 6 (V): N 119.582 119.582 122.525 -2.943 RESID 6 (V): HA 4.336 4.336 4.371 -0.035 RESID 6 (V): CA 61.360 61.360 60.933 0.427 RESID 6 (V): CB 33.324 33.324 33.137 0.187 RESID 6 (V): H 7.829 7.829 7.831 -0.002 RESID 7 (T): N 118.152 118.152 116.705 1.447 RESID 7 (T): HA 4.319 4.319 4.466 -0.147 RESID 7 (T): CA 61.162 61.162 60.210 0.952 RESID 7 (T): CB 71.098 71.098 70.481 0.617 RESID 7 (T): H 8.366 8.366 8.071 0.295 RESID 8 (A): N 124.443 124.443 128.604 -4.161 RESID 8 (A): HA 4.013 4.013 4.109 -0.096 RESID 8 (A): CA 55.321 55.321 55.072 0.249 RESID 8 (A): CB 17.954 17.954 18.754 -0.800 RESID 8 (A): H 8.796 8.796 8.977 -0.181 RESID 9 (E): N 118.606 118.606 118.161 0.445 RESID 9 (E): HA 3.922 3.922 3.985 -0.063 RESID 9 (E): C 169.300 169.300 178.812 -9.512 RESID 9 (E): CA 60.093 60.093 59.850 0.243 RESID 9 (E): CB 28.933 28.933 29.125 -0.192 RESID 9 (E): H 8.646 8.646 8.177 0.469 RESID 10 (Q): N 121.225 121.225 119.034 2.191 RESID 10 (Q): HA 3.693 3.693 4.216 -0.523 RESID 10 (Q): C 177.800 177.800 178.727 -0.927 RESID 10 (Q): CA 58.328 58.328 58.706 -0.378 RESID 10 (Q): CB 28.672 28.672 28.578 0.095 RESID 10 (Q): H 7.685 7.685 7.590 0.095 RESID 11 (M): N 118.608 118.608 117.414 1.194 RESID 11 (M): HA 4.312 4.312 4.602 -0.290 RESID 11 (M): C 178.800 178.800 177.776 1.024 RESID 11 (M): CA 57.764 57.764 57.744 0.020 RESID 11 (M): CB 30.911 30.911 31.772 -0.861 RESID 11 (M): H 8.346 8.346 8.069 0.277 RESID 12 (Q): N 118.886 118.886 117.237 1.649 RESID 12 (Q): HA 4.054 4.054 4.219 -0.165 RESID 12 (Q): C 178.500 178.500 177.557 0.943 RESID 12 (Q): CA 58.776 58.776 57.612 1.164 RESID 12 (Q): CB 28.168 28.168 30.049 -1.881 RESID 12 (Q): H 7.737 7.737 7.959 -0.222 RESID 13 (E): N 121.503 121.503 120.873 0.630 RESID 13 (E): HA 4.057 4.057 4.177 -0.120 RESID 13 (E): C 170.100 170.100 178.985 -8.885 RESID 13 (E): CA 59.477 59.477 58.447 1.030 RESID 13 (E): CB 29.118 29.118 29.614 -0.496 RESID 13 (E): H 7.614 7.614 8.243 -0.629 RESID 14 (F): N 119.656 119.656 121.516 -1.860 RESID 14 (F): HA 5.120 5.120 4.286 0.834 RESID 14 (F): C 178.400 178.400 176.788 1.612 RESID 14 (F): CA 57.878 57.878 60.592 -2.713 RESID 14 (F): CB 37.830 37.830 39.303 -1.473 RESID 14 (F): H 8.661 8.661 8.592 0.069 RESID 15 (K): N 121.752 121.752 118.446 3.306 RESID 15 (K): HA 4.030 4.030 1.293 2.737 RESID 15 (K): C 177.600 177.600 177.820 -0.220 RESID 15 (K): CA 59.095 59.095 57.871 1.224 RESID 15 (K): CB 32.008 32.008 31.300 0.708 RESID 15 (K): H 8.620 8.620 7.415 1.205 RESID 16 (Q): N 117.648 117.648 118.599 -0.951 RESID 16 (Q): HA 4.132 4.132 4.255 -0.123 RESID 16 (Q): C 169.500 169.500 178.838 -9.338 RESID 16 (Q): CA 59.172 59.172 58.166 1.006 RESID 16 (Q): CB 28.548 28.548 28.455 0.093 RESID 16 (Q): H 7.994 7.994 7.556 0.438 RESID 17 (S): N 115.990 115.990 116.353 -0.363 RESID 17 (S): HA 4.353 4.353 4.309 0.044 RESID 17 (S): C 175.100 175.100 176.897 -1.797 RESID 17 (S): CA 61.404 61.404 62.014 -0.610 RESID 17 (S): CB 62.851 62.851 63.091 -0.240 RESID 17 (S): H 8.238 8.238 8.259 -0.021 RESID 18 (F): N 124.236 124.236 119.140 5.096 RESID 18 (F): HA 3.626 3.626 4.524 -0.898 RESID 18 (F): C 177.400 177.400 176.223 1.177 RESID 18 (F): CA 62.408 62.408 57.819 4.590 RESID 18 (F): CB 40.164 40.164 37.756 2.408 RESID 18 (F): H 8.605 8.605 7.819 0.786 RESID 19 (D): N 116.393 116.393 120.627 -4.234 RESID 19 (D): HA 4.297 4.297 4.573 -0.276 RESID 19 (D): C 178.900 178.900 177.820 1.080 RESID 19 (D): CA 57.151 57.151 55.388 1.763 RESID 19 (D): CB 40.100 40.100 40.150 -0.050 RESID 19 (D): H 8.539 8.539 7.988 0.551 RESID 20 (A): N 121.291 121.291 122.600 -1.309 RESID 20 (A): HA 3.865 3.865 4.056 -0.191 RESID 20 (A): C 169.300 169.300 178.349 -9.049 RESID 20 (A): CA 54.443 54.443 54.395 0.048 RESID 20 (A): CB 17.830 17.830 18.779 -0.949 RESID 20 (A): H 7.600 7.600 8.179 -0.579 RESID 21 (F): N 114.007 114.007 115.768 -1.761 RESID 21 (F): HA 4.287 4.287 4.591 -0.304 RESID 21 (F): C 175.000 175.000 176.932 -1.932 RESID 21 (F): CA 59.469 59.469 59.106 0.363 RESID 21 (F): CB 39.508 39.508 40.321 -0.813 RESID 21 (F): H 7.308 7.308 7.701 -0.393 RESID 22 (D): N 122.514 122.514 117.870 4.644 RESID 22 (D): HA 4.402 4.402 4.332 0.070 RESID 22 (D): C 177.500 177.500 177.459 0.041 RESID 22 (D): CA 52.146 52.146 56.440 -4.294 RESID 22 (D): CB 38.170 38.170 38.726 -0.556 RESID 22 (D): H 7.356 7.356 9.151 -1.795 RESID 23 (G): N 111.760 111.760 105.741 6.019 RESID 23 (G): C 174.300 174.300 174.140 0.160 RESID 23 (G): CA 47.327 47.327 45.981 1.346 RESID 23 (G): H 7.578 7.578 8.177 -0.599 RESID 24 (N): N 113.459 113.459 118.321 -4.862 RESID 24 (N): HA 4.578 4.578 4.721 -0.143 RESID 24 (N): C 175.100 175.100 174.049 1.051 RESID 24 (N): CA 50.900 50.900 51.570 -0.670 RESID 24 (N): CB 36.737 36.737 38.835 -2.098 RESID 24 (N): H 7.506 7.506 7.483 0.023 RESID 25 (H): N 115.226 115.226 116.991 -1.765 RESID 25 (H): HA 4.194 4.194 4.173 0.021 RESID 25 (H): C 174.100 174.100 173.745 0.355 RESID 25 (H): CA 56.193 56.193 56.860 -0.667 RESID 25 (H): CB 26.312 26.312 28.374 -2.062 RESID 25 (H): H 7.567 7.567 7.958 -0.391 RESID 26 (D): N 118.449 118.449 124.955 -6.506 RESID 26 (D): HA 4.650 4.650 2.899 1.751 RESID 26 (D): CA 53.145 53.145 53.566 -0.420 RESID 26 (D): CB 40.831 40.831 39.285 1.546 RESID 26 (D): H 8.209 8.209 7.963 0.246 RESID 27 (G): N 113.412 113.412 105.534 7.878 RESID 27 (G): C 172.600 172.600 171.452 1.148 RESID 27 (G): CA 45.746 45.746 44.773 0.973 RESID 27 (G): H 10.418 10.418 7.680 2.738 RESID 28 (I): N 117.354 117.354 113.561 3.793 RESID 28 (I): HA 4.773 4.773 3.585 1.188 RESID 28 (I): C 175.500 175.500 172.546 2.954 RESID 28 (I): CA 58.674 58.674 58.691 -0.017 RESID 28 (I): CB 42.992 42.992 41.158 1.834 RESID 28 (I): H 7.656 7.656 6.668 0.988 RESID 29 (L): N 126.371 126.371 121.030 5.341 RESID 29 (L): HA 5.405 5.405 4.770 0.635 RESID 29 (L): C 176.000 176.000 175.354 0.646 RESID 29 (L): CA 52.435 52.435 53.419 -0.984 RESID 29 (L): CB 41.776 41.776 46.652 -4.876 RESID 29 (L): H 8.920 8.920 8.603 0.317 RESID 30 (D): N 125.973 125.973 120.779 5.194 RESID 30 (D): HA 4.658 4.658 4.682 -0.024 RESID 30 (D): C 174.700 174.700 177.052 -2.352 RESID 30 (D): CA 52.633 52.633 53.553 -0.920 RESID 30 (D): CB 40.606 40.606 42.831 -2.225 RESID 30 (D): H 9.230 9.230 8.623 0.607 RESID 31 (K): N 116.128 116.128 122.722 -6.594 RESID 31 (K): HA 3.583 3.583 3.986 -0.403 RESID 31 (K): C 170.100 170.100 178.909 -8.809 RESID 31 (K): CA 60.769 60.769 59.485 1.284 RESID 31 (K): CB 33.070 33.070 32.426 0.644 RESID 31 (K): H 8.140 8.140 8.641 -0.501 RESID 32 (L): N 120.781 120.781 118.036 2.745 RESID 32 (L): HA 4.126 4.126 4.100 0.026 RESID 32 (L): C 177.500 177.500 178.983 -1.483 RESID 32 (L): CA 57.668 57.668 57.823 -0.155 RESID 32 (L): CB 41.405 41.405 42.011 -0.606 RESID 32 (L): H 8.005 8.005 8.599 -0.594 RESID 33 (E): N 124.356 124.356 117.985 6.371 RESID 33 (E): HA 4.113 4.113 4.308 -0.195 RESID 33 (E): CA 59.037 59.037 56.939 2.098 RESID 33 (E): CB 31.189 31.189 29.091 2.098 RESID 33 (E): H 8.790 8.790 8.035 0.755 RESID 34 (F): N 118.327 118.327 123.155 -4.828 RESID 34 (F): HA 4.300 4.300 4.294 0.006 RESID 34 (F): C 176.500 176.500 176.830 -0.330 RESID 34 (F): CA 59.766 59.766 60.664 -0.898 RESID 34 (F): CB 36.975 36.975 39.429 -2.454 RESID 34 (F): H 9.487 9.487 8.685 0.802 RESID 35 (R): N 121.806 121.806 119.732 2.074 RESID 35 (R): HA 3.118 3.118 3.153 -0.035 RESID 35 (R): C 178.700 178.700 177.960 0.740 RESID 35 (R): CA 59.739 59.739 59.832 -0.093 RESID 35 (R): CB 29.600 29.600 29.515 0.085 RESID 35 (R): H 7.099 7.099 8.245 -1.146 RESID 36 (S): N 115.789 115.789 115.082 0.707 RESID 36 (S): HA 3.957 3.957 4.063 -0.106 RESID 36 (S): CA 61.673 61.673 61.441 0.232 RESID 36 (S): CB 62.650 62.650 63.031 -0.380 RESID 36 (S): H 7.690 7.690 7.806 -0.116 RESID 37 (C): N 123.683 123.683 119.898 3.785 RESID 37 (C): HA 2.067 2.067 3.706 -1.639 RESID 37 (C): CA 61.148 61.148 62.847 -1.699 RESID 37 (C): CB 26.027 26.027 27.466 -1.439 RESID 37 (C): H 7.528 7.528 7.995 -0.467 RESID 38 (L): N 117.642 117.642 120.275 -2.633 RESID 38 (L): HA 3.701 3.701 3.795 -0.094 RESID 38 (L): C 170.300 170.300 178.562 -8.262 RESID 38 (L): CA 58.198 58.198 56.453 1.745 RESID 38 (L): CB 41.143 41.143 40.792 0.351 RESID 38 (L): H 7.901 7.901 7.731 0.170 RESID 39 (S): N 115.268 115.268 116.046 -0.778 RESID 39 (S): HA 4.118 4.118 4.220 -0.102 RESID 39 (S): C 178.300 178.300 177.305 0.995 RESID 39 (S): CA 61.488 61.488 61.665 -0.177 RESID 39 (S): CB 62.551 62.551 63.135 -0.584 RESID 39 (S): H 8.344 8.344 8.323 0.021 RESID 40 (S): N 119.842 119.842 118.621 1.221 RESID 40 (S): HA 4.253 4.253 4.301 -0.048 RESID 40 (S): C 175.800 175.800 175.872 -0.072 RESID 40 (S): CA 61.687 61.687 61.348 0.339 RESID 40 (S): CB 63.050 63.050 63.258 -0.208 RESID 40 (S): H 7.900 7.900 8.367 -0.467 RESID 41 (M): N 117.799 117.799 119.506 -1.707 RESID 41 (M): HA 4.427 4.427 4.508 -0.081 RESID 41 (M): C 176.200 176.200 175.913 0.287 RESID 41 (M): CA 56.154 56.154 55.253 0.901 RESID 41 (M): CB 34.320 34.320 33.184 1.136 RESID 41 (M): H 7.364 7.364 7.763 -0.399 RESID 42 (G): N 107.942 107.942 107.491 0.451 RESID 42 (G): C 175.100 175.100 173.613 1.487 RESID 42 (G): CA 46.107 46.107 45.524 0.583 RESID 42 (G): H 7.741 7.741 8.037 -0.296 RESID 43 (L): N 118.548 118.548 118.966 -0.418 RESID 43 (L): HA 4.192 4.192 4.740 -0.548 RESID 43 (L): C 176.200 176.200 176.528 -0.328 RESID 43 (L): CA 55.772 55.772 55.043 0.729 RESID 43 (L): CB 43.192 43.192 44.371 -1.179 RESID 43 (L): H 7.721 7.721 8.153 -0.432 RESID 44 (I): N 112.479 112.479 115.545 -3.066 RESID 44 (I): HA 4.327 4.327 4.419 -0.092 RESID 44 (I): C 174.200 174.200 174.179 0.021 RESID 44 (I): CA 58.969 58.969 60.254 -1.285 RESID 44 (I): CB 41.218 41.218 40.191 1.027 RESID 44 (I): H 7.024 7.024 7.594 -0.570 RESID 45 (D): N 123.389 123.389 125.917 -2.528 RESID 45 (D): HA 4.513 4.513 4.794 -0.281 RESID 45 (D): C 176.000 176.000 175.213 0.787 RESID 45 (D): CA 54.284 54.284 52.844 1.440 RESID 45 (D): CB 41.201 41.201 44.448 -3.247 RESID 45 (D): H 8.424 8.424 8.540 -0.116 RESID 46 (I): N 121.098 121.098 122.068 -0.970 RESID 46 (I): HA 3.875 3.875 4.174 -0.299 RESID 46 (I): C 175.500 175.500 175.791 -0.291 RESID 46 (I): CA 61.644 61.644 62.163 -0.519 RESID 46 (I): CB 38.912 38.912 36.461 2.451 RESID 46 (I): H 7.972 7.972 8.651 -0.679 RESID 47 (D): N 123.479 123.479 127.609 -4.130 RESID 47 (D): HA 4.530 4.530 4.467 0.063 RESID 47 (D): C 176.000 176.000 176.579 -0.579 RESID 47 (D): CA 53.801 53.801 55.567 -1.766 RESID 47 (D): CB 41.216 41.216 41.734 -0.518 RESID 47 (D): H 8.138 8.138 8.110 0.028 RESID 48 (F): N 122.260 122.260 120.515 1.745 RESID 48 (F): HA 4.534 4.534 4.635 -0.101 RESID 48 (F): C 176.400 176.400 175.580 0.820 RESID 48 (F): CA 58.067 58.067 57.613 0.454 RESID 48 (F): CB 39.188 39.188 38.292 0.896 RESID 48 (F): H 8.174 8.174 8.211 -0.037 RESID 49 (T): N 115.040 115.040 121.905 -6.865 RESID 49 (T): HA 4.188 4.188 4.311 -0.123 RESID 49 (T): C 175.500 175.500 175.636 -0.136 RESID 49 (T): CA 62.578 62.578 64.021 -1.443 RESID 49 (T): CB 69.866 69.866 68.680 1.186 RESID 49 (T): H 8.251 8.251 8.322 -0.071 RESID 50 (G): N 111.084 111.084 115.854 -4.770 RESID 50 (G): CA 45.502 45.502 44.986 0.516 RESID 50 (G): H 7.848 7.848 9.839 -1.991 RESID 51 (G): N 109.185 109.185 109.729 -0.544 RESID 51 (G): CA 45.027 45.027 44.153 0.874 RESID 51 (G): H 8.053 8.053 7.997 0.056 RESID 52 (E): N 121.293 121.293 121.160 0.133 RESID 52 (E): HA 4.180 4.180 4.041 0.139 RESID 52 (E): C 176.300 176.300 176.818 -0.518 RESID 52 (E): CA 56.886 56.886 56.941 -0.056 RESID 52 (E): CB 30.180 30.180 29.268 0.912 RESID 52 (E): H 8.283 8.283 8.364 -0.081 RESID 53 (D): N 123.950 123.950 125.217 -1.267 RESID 53 (D): HA 4.619 4.619 4.170 0.449 RESID 53 (D): C 176.200 176.200 176.755 -0.555 RESID 53 (D): CA 54.205 54.205 56.752 -2.547 RESID 53 (D): CB 41.734 41.734 39.987 1.747 RESID 53 (D): H 8.653 8.653 8.624 0.029 RESID 54 (A): N 125.053 125.053 121.825 3.228 RESID 54 (A): HA 4.090 4.090 3.781 0.309 RESID 54 (A): C 170.500 170.500 179.197 -8.697 RESID 54 (A): CA 55.025 55.025 54.866 0.159 RESID 54 (A): CB 18.681 18.681 18.492 0.189 RESID 54 (A): H 8.274 8.274 7.964 0.310 RESID 55 (Q): N 119.004 119.004 119.099 -0.095 RESID 55 (Q): HA 4.059 4.059 4.058 0.001 RESID 55 (Q): C 178.700 178.700 178.078 0.622 RESID 55 (Q): CA 58.824 58.824 58.666 0.158 RESID 55 (Q): CB 28.216 28.216 28.610 -0.394 RESID 55 (Q): H 8.223 8.223 8.079 0.144 RESID 56 (Y): N 120.546 120.546 115.330 5.216 RESID 56 (Y): HA 4.151 4.151 4.596 -0.445 RESID 56 (Y): C 176.600 176.600 177.232 -0.632 RESID 56 (Y): CA 60.802 60.802 58.001 2.801 RESID 56 (Y): CB 37.560 37.560 38.545 -0.985 RESID 56 (Y): H 8.210 8.210 7.754 0.456 RESID 57 (D): N 119.988 119.988 122.353 -2.365 RESID 57 (D): HA 3.835 3.835 4.021 -0.186 RESID 57 (D): C 178.100 178.100 177.659 0.441 RESID 57 (D): CA 58.013 58.013 57.303 0.709 RESID 57 (D): CB 40.070 40.070 40.502 -0.432 RESID 57 (D): H 8.399 8.399 8.005 0.394 RESID 58 (A): N 120.051 120.051 121.255 -1.204 RESID 58 (A): HA 4.055 4.055 4.171 -0.116 RESID 58 (A): C 170.300 170.300 179.182 -8.882 RESID 58 (A): CA 55.069 55.069 54.795 0.274 RESID 58 (A): CB 17.960 17.960 18.583 -0.623 RESID 58 (A): H 7.311 7.311 7.949 -0.638 RESID 59 (I): N 120.713 120.713 117.325 3.388 RESID 59 (I): HA 3.673 3.673 4.341 -0.668 RESID 59 (I): C 177.900 177.900 178.087 -0.187 RESID 59 (I): CA 65.433 65.433 63.760 1.673 RESID 59 (I): CB 38.891 38.891 38.918 -0.027 RESID 59 (I): H 7.491 7.491 7.780 -0.289 RESID 60 (Y): N 120.054 120.054 121.658 -1.604 RESID 60 (Y): HA 3.616 3.616 4.255 -0.639 RESID 60 (Y): C 178.300 178.300 177.175 1.125 RESID 60 (Y): CA 62.789 62.789 61.883 0.906 RESID 60 (Y): CB 37.908 37.908 38.665 -0.757 RESID 60 (Y): H 8.579 8.579 8.939 -0.360 RESID 61 (N): N 118.196 118.196 116.862 1.334 RESID 61 (N): HA 4.069 4.069 4.488 -0.419 RESID 61 (N): C 177.400 177.400 176.454 0.946 RESID 61 (N): CA 56.137 56.137 56.423 -0.286 RESID 61 (N): CB 37.892 37.892 38.593 -0.701 RESID 61 (N): H 8.423 8.423 8.775 -0.352 RESID 62 (N): N 119.601 119.601 117.309 2.292 RESID 62 (N): HA 4.386 4.386 4.639 -0.253 RESID 62 (N): CA 55.792 55.792 54.926 0.866 RESID 62 (N): CB 38.785 38.785 39.075 -0.290 RESID 62 (N): H 7.842 7.842 7.947 -0.105 RESID 63 (V): N 119.736 119.736 120.027 -0.291 RESID 63 (V): HA 3.578 3.578 4.012 -0.434 RESID 63 (V): CA 65.435 65.435 64.449 0.986 RESID 63 (V): CB 31.940 31.940 32.766 -0.826 RESID 63 (V): H 8.236 8.236 7.832 0.404 RESID 64 (T): N 106.873 106.873 111.312 -4.439 RESID 64 (T): HA 3.741 3.741 5.007 -1.266 RESID 64 (T): C 176.700 176.700 174.904 1.796 RESID 64 (T): CA 63.553 63.553 60.682 2.871 RESID 64 (T): CB 69.964 69.964 70.170 -0.206 RESID 64 (T): H 7.489 7.489 7.861 -0.372 RESID 65 (K): N 117.048 117.048 123.013 -5.965 RESID 65 (K): HA 3.834 3.834 4.566 -0.732 RESID 65 (K): C 176.900 176.900 175.908 0.992 RESID 65 (K): CA 57.080 57.080 54.814 2.266 RESID 65 (K): CB 30.114 30.114 32.862 -2.748 RESID 65 (K): H 7.486 7.486 9.377 -1.891 RESID 66 (G): N 105.864 105.864 107.475 -1.611 RESID 66 (G): C 175.300 175.300 173.805 1.495 RESID 66 (G): CA 45.113 45.113 45.660 -0.547 RESID 66 (G): H 7.916 7.916 8.252 -0.336 RESID 67 (E): N 120.432 120.432 121.911 -1.479 RESID 67 (E): HA 4.199 4.199 4.469 -0.270 RESID 67 (E): C 175.900 175.900 175.045 0.855 RESID 67 (E): CA 56.148 56.148 54.784 1.364 RESID 67 (E): CB 30.096 30.096 31.051 -0.955 RESID 67 (E): H 7.497 7.497 8.143 -0.646 RESID 68 (N): N 119.053 119.053 117.596 1.457 RESID 68 (N): HA 4.684 4.684 4.822 -0.138 RESID 68 (N): C 174.600 174.600 174.757 -0.157 RESID 68 (N): CA 53.020 53.020 52.852 0.168 RESID 68 (N): CB 37.355 37.355 40.129 -2.774 RESID 68 (N): H 8.575 8.575 8.515 0.060 RESID 69 (G): N 110.097 110.097 113.658 -3.561 RESID 69 (G): C 171.800 171.800 172.929 -1.129 RESID 69 (G): CA 43.903 43.903 44.713 -0.810 RESID 69 (G): H 7.195 7.195 9.137 -1.942 RESID 70 (V): N 121.816 121.816 124.606 -2.790 RESID 70 (V): HA 3.542 3.542 4.090 -0.548 RESID 70 (V): C 175.200 175.200 175.618 -0.418 RESID 70 (V): CA 62.807 62.807 61.841 0.966 RESID 70 (V): CB 32.625 32.625 31.120 1.505 RESID 70 (V): H 9.166 9.166 8.806 0.360 RESID 71 (S): N 124.469 124.469 123.350 1.119 RESID 71 (S): HA 4.719 4.719 4.599 0.120 RESID 71 (S): C 174.700 174.700 176.052 -1.352 RESID 71 (S): CA 56.645 56.645 57.012 -0.367 RESID 71 (S): CB 65.072 65.072 64.926 0.146 RESID 71 (S): H 8.748 8.748 7.822 0.926 RESID 72 (F): N 123.011 123.011 120.498 2.513 RESID 72 (F): HA 3.637 3.637 4.755 -1.118 RESID 72 (F): C 176.800 176.800 178.127 -1.327 RESID 72 (F): CA 61.722 61.722 62.164 -0.442 RESID 72 (F): CB 38.009 38.009 38.748 -0.739 RESID 72 (F): H 9.167 9.167 9.177 -0.010 RESID 73 (D): N 116.787 116.787 118.310 -1.523 RESID 73 (D): HA 3.941 3.941 4.383 -0.442 RESID 73 (D): C 178.900 178.900 178.218 0.682 RESID 73 (D): CA 57.564 57.564 57.317 0.247 RESID 73 (D): CB 40.400 40.400 40.002 0.398 RESID 73 (D): H 8.256 8.256 8.448 -0.192 RESID 74 (N): N 119.445 119.445 118.893 0.552 RESID 74 (N): HA 4.452 4.452 4.424 0.028 RESID 74 (N): C 177.600 177.600 177.510 0.090 RESID 74 (N): CA 55.282 55.282 56.333 -1.051 RESID 74 (N): CB 37.071 37.071 38.236 -1.165 RESID 74 (N): H 7.566 7.566 8.067 -0.501 RESID 75 (Y): N 125.730 125.730 121.585 4.145 RESID 75 (Y): HA 3.835 3.835 4.105 -0.270 RESID 75 (Y): C 176.200 176.200 177.332 -1.132 RESID 75 (Y): CA 62.040 62.040 61.868 0.172 RESID 75 (Y): CB 38.956 38.956 38.367 0.590 RESID 75 (Y): H 8.566 8.566 8.277 0.289 RESID 76 (V): N 119.563 119.563 119.002 0.561 RESID 76 (V): HA 2.514 2.514 3.571 -1.057 RESID 76 (V): C 177.100 177.100 178.063 -0.963 RESID 76 (V): CA 66.698 66.698 65.288 1.410 RESID 76 (V): CB 31.477 31.477 31.177 0.300 RESID 76 (V): H 8.183 8.183 7.777 0.406 RESID 77 (Q): N 116.604 116.604 119.722 -3.118 RESID 77 (Q): HA 3.666 3.666 3.972 -0.306 RESID 77 (Q): C 177.700 177.700 176.918 0.782 RESID 77 (Q): CA 58.942 58.942 58.883 0.059 RESID 77 (Q): CB 28.026 28.026 28.635 -0.609 RESID 77 (Q): H 7.252 7.252 8.160 -0.908 RESID 78 (Y): N 119.637 119.637 119.412 0.225 RESID 78 (Y): HA 4.089 4.089 4.238 -0.149 RESID 78 (Y): C 177.300 177.300 177.569 -0.269 RESID 78 (Y): CA 61.104 61.104 60.937 0.167 RESID 78 (Y): CB 38.676 38.676 39.112 -0.436 RESID 78 (Y): H 7.546 7.546 7.481 0.065 RESID 79 (M): N 117.108 117.108 119.185 -2.077 RESID 79 (M): HA 3.733 3.733 4.134 -0.401 RESID 79 (M): C 169.500 169.500 177.281 -7.781 RESID 79 (M): CA 55.881 55.881 58.357 -2.476 RESID 79 (M): CB 31.061 31.061 32.931 -1.871 RESID 79 (M): H 8.167 8.167 8.610 -0.443 RESID 80 (K): N 120.568 120.568 118.356 2.212 RESID 80 (K): HA 3.958 3.958 3.984 -0.026 RESID 80 (K): C 178.100 178.100 178.579 -0.479 RESID 80 (K): CA 58.844 58.844 59.013 -0.169 RESID 80 (K): CB 32.027 32.027 31.522 0.505 RESID 80 (K): H 8.287 8.287 8.148 0.139 RESID 81 (E): N 119.434 119.434 118.357 1.077 RESID 81 (E): HA 3.987 3.987 4.038 -0.051 RESID 81 (E): C 178.400 178.400 177.467 0.933 RESID 81 (E): CA 58.205 58.205 58.309 -0.104 RESID 81 (E): CB 29.297 29.297 28.522 0.775 RESID 81 (E): H 7.466 7.466 8.284 -0.818 RESID 82 (K): N 119.075 119.075 116.908 2.167 RESID 82 (K): HA 3.944 3.944 4.461 -0.517 RESID 82 (K): CA 56.567 56.567 56.092 0.475 RESID 82 (K): CB 31.055 31.055 32.646 -1.591 RESID 82 (K): H 7.665 7.665 7.390 0.275 RESID 83 (N): N 118.984 118.984 118.768 0.216 RESID 83 (N): HA 4.533 4.533 4.615 -0.082 RESID 83 (N): C 177.400 177.400 176.910 0.490 RESID 83 (N): CA 54.286 54.286 56.167 -1.881 RESID 83 (N): CB 39.094 39.094 39.075 0.019 RESID 83 (N): H 7.873 7.873 7.966 -0.093 RESID 84 (D): N 121.016 121.016 119.175 1.841 RESID 84 (D): HA 4.482 4.482 4.526 -0.043 RESID 84 (D): CA 54.956 54.956 55.258 -0.302 RESID 84 (D): CB 40.994 40.994 39.986 1.008 RESID 84 (D): H 7.934 7.934 7.890 0.044 RESID 85 (E): N 120.466 120.466 116.246 4.220 RESID 85 (E): HA 4.107 4.107 4.060 0.047 RESID 85 (E): CA 56.722 56.722 57.748 -1.026 RESID 85 (E): CB 30.231 30.231 29.060 1.171 RESID 85 (E): H 7.866 7.866 8.132 -0.266 RESID 86 (N): N 120.117 120.117 119.512 0.605 RESID 86 (N): HA 4.752 4.752 4.803 -0.051 RESID 86 (N): CA 51.239 51.239 51.825 -0.586 RESID 86 (N): CB 38.680 38.680 37.814 0.866 RESID 86 (N): H 8.025 8.025 7.426 0.599 RESID 87 (P): HA 4.358 4.358 4.320 0.038 RESID 87 (P): CA 62.726 62.726 63.647 -0.920 RESID 87 (P): CB 31.865 31.865 31.623 0.242 RESID 88 (S): N 117.728 117.728 120.407 -2.679 RESID 88 (S): CA 56.104 56.104 57.265 -1.161 RESID 88 (S): CB 63.529 63.529 62.734 0.795 RESID 88 (S): H 8.127 8.127 8.315 -0.188 RESID 89 (P): HA 4.118 4.118 4.046 0.072 RESID 89 (P): C 178.100 178.100 177.288 0.812 RESID 89 (P): CA 65.267 65.267 64.389 0.878 RESID 89 (P): CB 31.768 31.768 30.380 1.388 RESID 90 (E): N 118.598 118.598 118.875 -0.277 RESID 90 (E): HA 4.013 4.013 3.925 0.088 RESID 90 (E): C 178.500 178.500 178.004 0.496 RESID 90 (E): CA 59.204 59.204 58.747 0.457 RESID 90 (E): CB 29.188 29.188 29.059 0.129 RESID 90 (E): H 8.457 8.457 8.723 -0.266 RESID 91 (Q): N 120.629 120.629 117.615 3.014 RESID 91 (Q): HA 4.060 4.060 3.991 0.069 RESID 91 (Q): C 178.200 178.200 178.219 -0.019 RESID 91 (Q): CA 57.928 57.928 57.861 0.067 RESID 91 (Q): CB 28.938 28.938 27.546 1.392 RESID 91 (Q): H 7.823 7.823 8.462 -0.639 RESID 92 (L): N 120.262 120.262 116.388 3.874 RESID 92 (L): HA 3.701 3.701 3.957 -0.256 RESID 92 (L): C 177.700 177.700 177.835 -0.135 RESID 92 (L): CA 57.184 57.184 57.075 0.109 RESID 92 (L): CB 41.137 41.137 40.652 0.485 RESID 92 (L): H 7.962 7.962 7.775 0.187 RESID 93 (N): N 117.378 117.378 116.882 0.496 RESID 93 (N): HA 4.401 4.401 4.199 0.202 RESID 93 (N): C 177.600 177.600 176.749 0.851 RESID 93 (N): CA 56.630 56.630 54.882 1.748 RESID 93 (N): CB 38.732 38.732 38.491 0.241 RESID 93 (N): H 8.258 8.258 8.060 0.198 RESID 94 (E): N 120.196 120.196 121.660 -1.464 RESID 94 (E): HA 4.032 4.032 4.045 -0.013 RESID 94 (E): C 178.800 178.800 179.067 -0.267 RESID 94 (E): CA 59.097 59.097 59.239 -0.142 RESID 94 (E): CB 29.446 29.446 29.474 -0.028 RESID 94 (E): H 7.732 7.732 7.151 0.581 RESID 95 (I): N 120.690 120.690 120.938 -0.248 RESID 95 (I): HA 3.746 3.746 3.780 -0.034 RESID 95 (I): C 178.500 178.500 176.631 1.869 RESID 95 (I): CA 64.361 64.361 62.919 1.442 RESID 95 (I): CB 38.351 38.351 37.705 0.647 RESID 95 (I): H 7.655 7.655 8.168 -0.513 RESID 96 (F): N 119.593 119.593 117.891 1.702 RESID 96 (F): HA 4.208 4.208 4.099 0.109 RESID 96 (F): C 177.500 177.500 177.644 -0.144 RESID 96 (F): CA 58.841 58.841 58.843 -0.002 RESID 96 (F): CB 37.592 37.592 37.597 -0.005 RESID 96 (F): H 8.372 8.372 7.454 0.918 RESID 97 (S): N 113.979 113.979 114.429 -0.450 RESID 97 (S): HA 4.131 4.131 4.386 -0.255 RESID 97 (S): C 175.900 175.900 175.374 0.526 RESID 97 (S): CA 61.348 61.348 61.021 0.327 RESID 97 (S): CB 63.133 63.133 62.944 0.189 RESID 97 (S): H 8.066 8.066 8.011 0.055 RESID 98 (T): N 114.590 114.590 117.513 -2.923 RESID 98 (T): HA 4.218 4.218 4.262 -0.044 RESID 98 (T): C 176.000 176.000 175.785 0.215 RESID 98 (T): CA 64.178 64.178 65.143 -0.965 RESID 98 (T): CB 69.359 69.359 69.648 -0.289 RESID 98 (T): H 7.558 7.558 7.678 -0.120 RESID 99 (I): N 119.971 119.971 117.340 2.631 RESID 99 (I): HA 4.022 4.022 4.257 -0.235 RESID 99 (I): C 176.200 176.200 177.349 -1.149 RESID 99 (I): CA 62.832 62.832 63.368 -0.536 RESID 99 (I): CB 38.723 38.723 38.035 0.688 RESID 99 (I): H 7.710 7.710 8.259 -0.549 RESID 100 (A): N 124.270 124.270 123.071 1.199 RESID 100 (A): HA 4.118 4.118 4.090 0.028 RESID 100 (A): CA 52.661 52.661 52.146 0.515 RESID 100 (A): CB 18.923 18.923 17.713 1.210 RESID 100 (A): H 8.022 8.022 7.686 0.336 RESID 101 (A): N 121.274 121.274 121.380 -0.106 RESID 101 (A): HA 4.109 4.109 4.041 0.068 RESID 101 (A): CA 53.408 53.408 53.249 0.159 RESID 101 (A): CB 18.232 18.232 17.673 0.559 RESID 101 (A): H 7.453 7.453 7.437 0.016 RESID 102 (G): N 108.895 108.895 110.977 -2.082 RESID 102 (G): C 174.400 174.400 174.564 -0.164 RESID 102 (G): CA 45.494 45.494 45.179 0.315 RESID 102 (G): H 8.505 8.505 8.825 -0.320 RESID 103 (K): N 120.273 120.273 120.304 -0.031 RESID 103 (K): HA 4.492 4.492 4.812 -0.321 RESID 103 (K): C 176.400 176.400 175.941 0.459 RESID 103 (K): CA 55.928 55.928 54.792 1.135 RESID 103 (K): CB 33.927 33.927 34.303 -0.376 RESID 103 (K): H 7.840 7.840 7.831 0.009 RESID 104 (D): N 120.706 120.706 120.501 0.205 RESID 104 (D): HA 4.499 4.499 4.607 -0.108 RESID 104 (D): C 175.300 175.300 175.823 -0.523 RESID 104 (D): CA 54.989 54.989 55.617 -0.628 RESID 104 (D): CB 41.292 41.292 42.056 -0.764 RESID 104 (D): H 8.533 8.533 8.881 -0.348 RESID 105 (S): N 111.957 111.957 114.291 -2.334 RESID 105 (S): HA 4.798 4.798 4.958 -0.160 RESID 105 (S): C 174.400 174.400 173.339 1.061 RESID 105 (S): CA 57.085 57.085 57.774 -0.689 RESID 105 (S): CB 64.825 64.825 66.394 -1.569 RESID 105 (S): H 7.593 7.593 7.846 -0.253 RESID 106 (I): N 117.998 117.998 120.399 -2.401 RESID 106 (I): HA 4.881 4.881 4.645 0.236 RESID 106 (I): CA 58.828 58.828 59.383 -0.555 RESID 106 (I): CB 41.368 41.368 41.699 -0.331 RESID 106 (I): H 8.603 8.603 9.210 -0.607 RESID 107 (T): HA 4.861 4.861 4.871 -0.010 RESID 107 (T): CA 59.889 59.889 61.246 -1.357 RESID 107 (T): CB 72.297 72.297 70.713 1.584 RESID 108 (E): N 122.308 122.308 123.631 -1.323 RESID 108 (E): HA 3.977 3.977 4.002 -0.025 RESID 108 (E): CA 60.890 60.890 60.858 0.032 RESID 108 (E): CB 29.526 29.526 29.020 0.506 RESID 108 (E): H 9.466 9.466 9.090 0.376 RESID 109 (T): N 115.054 115.054 112.345 2.709 RESID 109 (T): HA 3.996 3.996 4.074 -0.078 RESID 109 (T): CA 66.447 66.447 66.072 0.375 RESID 109 (T): CB 68.440 68.440 68.107 0.333 RESID 109 (T): H 8.056 8.056 8.268 -0.212 RESID 110 (D): N 122.782 122.782 121.018 1.764 RESID 110 (D): HA 4.239 4.239 4.636 -0.397 RESID 110 (D): CA 57.660 57.660 56.151 1.509 RESID 110 (D): CB 41.009 41.009 41.372 -0.363 RESID 110 (D): H 7.724 7.724 7.975 -0.251 RESID 111 (M): N 118.815 118.815 117.641 1.174 RESID 111 (M): HA 3.697 3.697 4.416 -0.719 RESID 111 (M): CA 60.349 60.349 58.850 1.499 RESID 111 (M): CB 34.330 34.330 33.383 0.947 RESID 111 (M): H 7.838 7.838 7.770 0.068 RESID 112 (Q): N 119.936 119.936 118.122 1.814 RESID 112 (Q): HA 4.003 4.003 4.082 -0.079 RESID 112 (Q): CA 58.941 58.941 58.900 0.042 RESID 112 (Q): CB 28.308 28.308 28.127 0.181 RESID 112 (Q): H 8.306 8.306 8.698 -0.392 RESID 113 (K): N 122.060 122.060 117.880 4.180 RESID 113 (K): HA 3.978 3.978 4.160 -0.182 RESID 113 (K): CA 58.991 58.991 56.837 2.154 RESID 113 (K): CB 32.169 32.169 31.506 0.663 RESID 113 (K): H 8.372 8.372 7.967 0.405 RESID 114 (A): N 119.673 119.673 120.714 -1.041 RESID 114 (A): HA 4.253 4.253 4.276 -0.023 RESID 114 (A): C 177.400 177.400 177.514 -0.114 RESID 114 (A): CA 52.116 52.116 51.615 0.501 RESID 114 (A): CB 19.202 19.202 18.419 0.783 RESID 114 (A): H 7.403 7.403 7.440 -0.037 RESID 115 (G): N 131.200 131.200 107.365 23.835 RESID 115 (G): C 175.300 175.300 174.026 1.274 RESID 115 (G): CA 45.484 45.484 45.478 0.006 RESID 115 (G): H 7.735 7.735 7.565 0.170 RESID 116 (M): N 118.811 118.811 118.391 0.420 RESID 116 (M): HA 4.225 4.225 4.702 -0.477 RESID 116 (M): C 175.600 175.600 176.066 -0.466 RESID 116 (M): CA 56.950 56.950 53.515 3.435 RESID 116 (M): CB 33.851 33.851 33.693 0.158 RESID 116 (M): H 7.489 7.489 7.418 0.071 RESID 117 (S): N 118.393 118.393 117.794 0.599 RESID 117 (S): HA 4.374 4.374 4.576 -0.202 RESID 117 (S): C 174.800 174.800 175.332 -0.532 RESID 117 (S): CA 56.930 56.930 58.059 -1.129 RESID 117 (S): CB 65.623 65.623 64.252 1.371 RESID 117 (S): H 8.537 8.537 8.609 -0.072 RESID 118 (A): N 124.185 124.185 128.794 -4.609 RESID 118 (A): HA 3.946 3.946 4.013 -0.067 RESID 118 (A): C 170.200 170.200 179.173 -8.973 RESID 118 (A): CA 55.627 55.627 55.301 0.326 RESID 118 (A): CB 17.964 17.964 18.100 -0.136 RESID 118 (A): H 8.824 8.824 8.921 -0.097 RESID 119 (E): N 117.484 117.484 117.364 0.120 RESID 119 (E): HA 3.954 3.954 4.135 -0.181 RESID 119 (E): C 169.700 169.700 177.760 -8.060 RESID 119 (E): CA 60.016 60.016 58.819 1.197 RESID 119 (E): CB 28.990 28.990 28.523 0.467 RESID 119 (E): H 8.747 8.747 8.851 -0.104 RESID 120 (Q): N 121.575 121.575 118.023 3.552 RESID 120 (Q): HA 3.932 3.932 4.330 -0.398 RESID 120 (Q): C 177.900 177.900 178.179 -0.279 RESID 120 (Q): CA 59.022 59.022 56.797 2.224 RESID 120 (Q): CB 28.870 28.870 29.489 -0.619 RESID 120 (Q): H 7.716 7.716 7.706 0.010 RESID 121 (I): N 120.829 120.829 122.052 -1.223 RESID 121 (I): HA 3.511 3.511 3.584 -0.073 RESID 121 (I): CA 65.948 65.948 65.840 0.108 RESID 121 (I): CB 38.026 38.026 37.666 0.360 RESID 121 (I): H 8.282 8.282 8.650 -0.368 RESID 122 (E): N 119.183 119.183 116.835 2.348 RESID 122 (E): HA 3.760 3.760 3.993 -0.233 RESID 122 (E): C 178.900 178.900 178.838 0.062 RESID 122 (E): CA 59.188 59.188 58.114 1.074 RESID 122 (E): CB 28.963 28.963 28.885 0.078 RESID 122 (E): H 8.192 8.192 8.158 0.034 RESID 123 (Y): N 120.766 120.766 121.719 -0.953 RESID 123 (Y): HA 4.010 4.010 4.176 -0.166 RESID 123 (Y): C 177.700 177.700 177.346 0.354 RESID 123 (Y): CA 61.797 61.797 61.554 0.243 RESID 123 (Y): CB 37.919 37.919 38.420 -0.502 RESID 123 (Y): H 7.637 7.637 7.629 0.008 RESID 124 (V): N 122.269 122.269 119.383 2.886 RESID 124 (V): HA 3.139 3.139 3.399 -0.260 RESID 124 (V): C 170.900 170.900 177.820 -6.920 RESID 124 (V): CA 67.172 67.172 67.165 0.007 RESID 124 (V): CB 31.308 31.308 31.316 -0.008 RESID 124 (V): H 7.976 7.976 8.310 -0.334 RESID 125 (K): N 117.140 117.140 117.284 -0.144 RESID 125 (K): HA 3.189 3.189 3.319 -0.130 RESID 125 (K): CA 58.878 58.878 58.467 0.411 RESID 125 (K): CB 32.179 32.179 32.068 0.111 RESID 125 (K): H 7.967 7.967 7.851 0.116 RESID 126 (A): N 118.076 118.076 118.372 -0.296 RESID 126 (A): HA 4.174 4.174 4.307 -0.133 RESID 126 (A): C 178.500 178.500 177.689 0.811 RESID 126 (A): CA 52.910 52.910 53.162 -0.252 RESID 126 (A): CB 19.425 19.425 19.486 -0.061 RESID 126 (A): H 7.386 7.386 7.435 -0.049 RESID 127 (N): N 114.608 114.608 116.675 -2.067 RESID 127 (N): HA 4.647 4.647 4.581 0.066 RESID 127 (N): C 173.900 173.900 175.222 -1.322 RESID 127 (N): CA 54.749 54.749 53.385 1.364 RESID 127 (N): CB 41.696 41.696 40.027 1.669 RESID 127 (N): H 7.276 7.276 7.746 -0.470 RESID 128 (L): N 122.909 122.909 123.113 -0.204 RESID 128 (L): HA 4.529 4.529 4.748 -0.219 RESID 128 (L): CA 53.867 53.867 52.110 1.757 RESID 128 (L): CB 41.539 41.539 41.729 -0.190 RESID 128 (L): H 7.985 7.985 7.880 0.105 RESID 129 (P): HA 4.448 4.448 4.493 -0.045 RESID 129 (P): C 177.500 177.500 176.488 1.012 RESID 129 (P): CA 62.193 62.193 62.548 -0.355 RESID 129 (P): CB 32.142 32.142 32.502 -0.360 RESID 130 (Q): N 122.257 122.257 124.843 -2.586 RESID 130 (Q): HA 4.110 4.110 4.138 -0.028 RESID 130 (Q): CA 56.201 56.201 56.675 -0.474 RESID 130 (Q): CB 30.013 30.013 28.431 1.582 RESID 130 (Q): H 8.493 8.493 8.605 -0.112 RESID 131 (K): N 125.905 125.905 125.483 0.422 RESID 131 (K): HA 4.181 4.181 4.409 -0.228 RESID 131 (K): C 176.400 176.400 175.167 1.233 RESID 131 (K): CA 56.137 56.137 55.151 0.986 RESID 131 (K): CB 35.078 35.078 35.260 -0.182 RESID 131 (K): H 8.180 8.180 8.126 0.054 RESID 132 (G): N 123.073 123.073 109.564 13.509 RESID 132 (G): H 8.071 8.071 8.337 -0.266 RESID 133 (D): CA 54.013 54.013 54.581 -0.568 RESID 133 (D): CB 40.622 40.622 39.181 1.441 RESID 134 (G): N 108.689 108.689 106.977 1.712 RESID 134 (G): CA 45.194 45.194 44.922 0.272 RESID 134 (G): H 7.729 7.729 8.211 -0.482 RESID 135 (Y): HA 4.723 4.723 4.873 -0.150 RESID 135 (Y): C 175.300 175.300 174.164 1.136 RESID 135 (Y): CA 58.138 58.138 57.471 0.666 RESID 135 (Y): CB 40.943 40.943 40.630 0.312 RESID 136 (D): N 122.768 122.768 125.252 -2.484 RESID 136 (D): HA 4.547 4.547 4.751 -0.204 RESID 136 (D): C 175.100 175.100 177.303 -2.203 RESID 136 (D): CA 52.882 52.882 52.843 0.039 RESID 136 (D): CB 41.308 41.308 40.746 0.562 RESID 136 (D): H 8.737 8.737 8.454 0.283 RESID 137 (Y): N 124.052 124.052 125.834 -1.782 RESID 137 (Y): HA 4.218 4.218 4.156 0.062 RESID 137 (Y): C 176.000 176.000 175.888 0.112 RESID 137 (Y): CA 58.786 58.786 59.461 -0.675 RESID 137 (Y): CB 38.481 38.481 37.372 1.109 RESID 137 (Y): H 7.526 7.526 8.036 -0.510 RESID 138 (A): N 124.484 124.484 121.410 3.074 RESID 138 (A): HA 3.867 3.867 4.003 -0.136 RESID 138 (A): CA 54.520 54.520 52.315 2.205 RESID 138 (A): CB 18.142 18.142 16.959 1.183 RESID 138 (A): H 7.839 7.839 7.715 0.124 RESID 139 (A): N 119.418 119.418 122.436 -3.018 RESID 139 (A): HA 4.070 4.070 4.060 0.010 RESID 139 (A): CA 53.304 53.304 54.890 -1.586 RESID 139 (A): CB 18.856 18.856 18.223 0.633 RESID 139 (A): H 7.632 7.632 7.793 -0.161 RESID 140 (W): N 119.411 119.411 118.216 1.195 RESID 140 (W): HA 4.443 4.443 4.462 -0.019 RESID 140 (W): C 169.900 169.900 176.803 -6.903 RESID 140 (W): CA 58.403 58.403 61.001 -2.598 RESID 140 (W): CB 30.053 30.053 29.662 0.391 RESID 140 (W): H 7.618 7.618 7.767 -0.149 RESID 141 (V): N 119.003 119.003 113.334 5.669 RESID 141 (V): HA 3.788 3.788 3.760 0.028 RESID 141 (V): C 177.600 177.600 176.984 0.616 RESID 141 (V): CA 62.843 62.843 63.787 -0.944 RESID 141 (V): CB 32.438 32.438 31.836 0.602 RESID 141 (V): H 7.715 7.715 7.438 0.277 RESID 142 (K): N 123.396 123.396 119.257 4.139 RESID 142 (K): HA 4.183 4.183 4.255 -0.072 RESID 142 (K): CA 56.610 56.610 58.145 -1.536 RESID 142 (K): CB 32.952 32.952 33.418 -0.466 RESID 142 (K): H 7.655 7.655 8.259 -0.604 RESID 143 (T): N 114.838 114.838 113.780 1.058 RESID 143 (T): HA 4.262 4.262 4.500 -0.238 RESID 143 (T): CA 61.601 61.601 61.103 0.498 RESID 143 (T): CB 69.843 69.843 70.323 -0.479 RESID 143 (T): H 7.904 7.904 8.010 -0.106 N HA C CA CB H RESID 3 (S): 4.404 ----- 1.783 -2.735 -2.971 -0.708 RESID 4 (S): 1.057 0.096 -0.972 -1.298 0.857 -0.233 RESID 5 (G): -4.014 ----- 2.310 -0.792 ----- -0.224 RESID 6 (V): -2.943 -0.035 ----- 0.427 0.187 -0.002 RESID 7 (T): 1.447 -0.147 ----- 0.952 0.617 0.295 RESID 8 (A): -4.161 -0.096 ----- 0.249 -0.800 -0.181 RESID 9 (E): 0.445 -0.063 -9.512 0.243 -0.192 0.469 RESID 10 (Q): 2.191 -0.523 -0.927 -0.378 0.095 0.095 RESID 11 (M): 1.194 -0.290 1.024 0.020 -0.861 0.277 RESID 12 (Q): 1.649 -0.165 0.943 1.164 -1.881 -0.222 RESID 13 (E): 0.630 -0.120 -8.885 1.030 -0.496 -0.629 RESID 14 (F): -1.860 0.834 1.612 -2.713 -1.473 0.069 RESID 15 (K): 3.306 2.737 -0.220 1.224 0.708 1.205 RESID 16 (Q): -0.951 -0.123 -9.338 1.006 0.093 0.438 RESID 17 (S): -0.363 0.044 -1.797 -0.610 -0.240 -0.021 RESID 18 (F): 5.096 -0.898 1.177 4.590 2.408 0.786 RESID 19 (D): -4.234 -0.276 1.080 1.763 -0.050 0.551 RESID 20 (A): -1.309 -0.191 -9.049 0.048 -0.949 -0.579 RESID 21 (F): -1.761 -0.304 -1.932 0.363 -0.813 -0.393 RESID 22 (D): 4.644 0.070 0.041 -4.294 -0.556 -1.795 RESID 23 (G): 6.019 ----- 0.160 1.346 ----- -0.599 RESID 24 (N): -4.862 -0.143 1.051 -0.670 -2.098 0.023 RESID 25 (H): -1.765 0.021 0.355 -0.667 -2.062 -0.391 RESID 26 (D): -6.506 1.751 ----- -0.420 1.546 0.246 RESID 27 (G): 7.878 ----- 1.148 0.973 ----- 2.738 RESID 28 (I): 3.793 1.188 2.954 -0.017 1.834 0.988 RESID 29 (L): 5.341 0.635 0.646 -0.984 -4.876 0.317 RESID 30 (D): 5.194 -0.024 -2.352 -0.920 -2.225 0.607 RESID 31 (K): -6.594 -0.403 -8.809 1.284 0.644 -0.501 RESID 32 (L): 2.745 0.026 -1.483 -0.155 -0.606 -0.594 RESID 33 (E): 6.371 -0.195 ----- 2.098 2.098 0.755 RESID 34 (F): -4.828 0.006 -0.330 -0.898 -2.454 0.802 RESID 35 (R): 2.074 -0.035 0.740 -0.093 0.085 -1.146 RESID 36 (S): 0.707 -0.106 ----- 0.232 -0.380 -0.116 RESID 37 (C): 3.785 -1.639 ----- -1.699 -1.439 -0.467 RESID 38 (L): -2.633 -0.094 -8.262 1.745 0.351 0.170 RESID 39 (S): -0.778 -0.102 0.995 -0.177 -0.584 0.021 RESID 40 (S): 1.221 -0.048 -0.072 0.339 -0.208 -0.467 RESID 41 (M): -1.707 -0.081 0.287 0.901 1.136 -0.399 RESID 42 (G): 0.451 ----- 1.487 0.583 ----- -0.296 RESID 43 (L): -0.418 -0.548 -0.328 0.729 -1.179 -0.432 RESID 44 (I): -3.066 -0.092 0.021 -1.285 1.027 -0.570 RESID 45 (D): -2.528 -0.281 0.787 1.440 -3.247 -0.116 RESID 46 (I): -0.970 -0.299 -0.291 -0.519 2.451 -0.679 RESID 47 (D): -4.130 0.063 -0.579 -1.766 -0.518 0.028 RESID 48 (F): 1.745 -0.101 0.820 0.454 0.896 -0.037 RESID 49 (T): -6.865 -0.123 -0.136 -1.443 1.186 -0.071 RESID 50 (G): -4.770 ----- ----- 0.516 ----- -1.991 RESID 51 (G): -0.544 ----- ----- 0.874 ----- 0.056 RESID 52 (E): 0.133 0.139 -0.518 -0.056 0.912 -0.081 RESID 53 (D): -1.267 0.449 -0.555 -2.547 1.747 0.029 RESID 54 (A): 3.228 0.309 -8.697 0.159 0.189 0.310 RESID 55 (Q): -0.095 0.001 0.622 0.158 -0.394 0.144 RESID 56 (Y): 5.216 -0.445 -0.632 2.801 -0.985 0.456 RESID 57 (D): -2.365 -0.186 0.441 0.709 -0.432 0.394 RESID 58 (A): -1.204 -0.116 -8.882 0.274 -0.623 -0.638 RESID 59 (I): 3.388 -0.668 -0.187 1.673 -0.027 -0.289 RESID 60 (Y): -1.604 -0.639 1.125 0.906 -0.757 -0.360 RESID 61 (N): 1.334 -0.419 0.946 -0.286 -0.701 -0.352 RESID 62 (N): 2.292 -0.253 ----- 0.866 -0.290 -0.105 RESID 63 (V): -0.291 -0.434 ----- 0.986 -0.826 0.404 RESID 64 (T): -4.439 -1.266 1.796 2.871 -0.206 -0.372 RESID 65 (K): -5.965 -0.732 0.992 2.266 -2.748 -1.891 RESID 66 (G): -1.611 ----- 1.495 -0.547 ----- -0.336 RESID 67 (E): -1.479 -0.270 0.855 1.364 -0.955 -0.646 RESID 68 (N): 1.457 -0.138 -0.157 0.168 -2.774 0.060 RESID 69 (G): -3.561 ----- -1.129 -0.810 ----- -1.942 RESID 70 (V): -2.790 -0.548 -0.418 0.966 1.505 0.360 RESID 71 (S): 1.119 0.120 -1.352 -0.367 0.146 0.926 RESID 72 (F): 2.513 -1.118 -1.327 -0.442 -0.739 -0.010 RESID 73 (D): -1.523 -0.442 0.682 0.247 0.398 -0.192 RESID 74 (N): 0.552 0.028 0.090 -1.051 -1.165 -0.501 RESID 75 (Y): 4.145 -0.270 -1.132 0.172 0.590 0.289 RESID 76 (V): 0.561 -1.057 -0.963 1.410 0.300 0.406 RESID 77 (Q): -3.118 -0.306 0.782 0.059 -0.609 -0.908 RESID 78 (Y): 0.225 -0.149 -0.269 0.167 -0.436 0.065 RESID 79 (M): -2.077 -0.401 -7.781 -2.476 -1.871 -0.443 RESID 80 (K): 2.212 -0.026 -0.479 -0.169 0.505 0.139 RESID 81 (E): 1.077 -0.051 0.933 -0.104 0.775 -0.818 RESID 82 (K): 2.167 -0.517 ----- 0.475 -1.591 0.275 RESID 83 (N): 0.216 -0.082 0.490 -1.881 0.019 -0.093 RESID 84 (D): 1.841 -0.043 ----- -0.302 1.008 0.044 RESID 85 (E): 4.220 0.047 ----- -1.026 1.171 -0.266 RESID 86 (N): 0.605 -0.051 ----- -0.586 0.866 0.599 RESID 87 (P): ----- 0.038 ----- -0.920 0.242 ----- RESID 88 (S): -2.679 ----- ----- -1.161 0.795 -0.188 RESID 89 (P): ----- 0.072 0.812 0.878 1.388 ----- RESID 90 (E): -0.277 0.088 0.496 0.457 0.129 -0.266 RESID 91 (Q): 3.014 0.069 -0.019 0.067 1.392 -0.639 RESID 92 (L): 3.874 -0.256 -0.135 0.109 0.485 0.187 RESID 93 (N): 0.496 0.202 0.851 1.748 0.241 0.198 RESID 94 (E): -1.464 -0.013 -0.267 -0.142 -0.028 0.581 RESID 95 (I): -0.248 -0.034 1.869 1.442 0.647 -0.513 RESID 96 (F): 1.702 0.109 -0.144 -0.002 -0.005 0.918 RESID 97 (S): -0.450 -0.255 0.526 0.327 0.189 0.055 RESID 98 (T): -2.923 -0.044 0.215 -0.965 -0.289 -0.120 RESID 99 (I): 2.631 -0.235 -1.149 -0.536 0.688 -0.549 RESID 100 (A): 1.199 0.028 ----- 0.515 1.210 0.336 RESID 101 (A): -0.106 0.068 ----- 0.159 0.559 0.016 RESID 102 (G): -2.082 ----- -0.164 0.315 ----- -0.320 RESID 103 (K): -0.031 -0.321 0.459 1.135 -0.376 0.009 RESID 104 (D): 0.205 -0.108 -0.523 -0.628 -0.764 -0.348 RESID 105 (S): -2.334 -0.160 1.061 -0.689 -1.569 -0.253 RESID 106 (I): -2.401 0.236 ----- -0.555 -0.331 -0.607 RESID 107 (T): ----- -0.010 ----- -1.357 1.584 ----- RESID 108 (E): -1.323 -0.025 ----- 0.032 0.506 0.376 RESID 109 (T): 2.709 -0.078 ----- 0.375 0.333 -0.212 RESID 110 (D): 1.764 -0.397 ----- 1.509 -0.363 -0.251 RESID 111 (M): 1.174 -0.719 ----- 1.499 0.947 0.068 RESID 112 (Q): 1.814 -0.079 ----- 0.042 0.181 -0.392 RESID 113 (K): 4.180 -0.182 ----- 2.154 0.663 0.405 RESID 114 (A): -1.041 -0.023 -0.114 0.501 0.783 -0.037 RESID 115 (G): 23.835 ----- 1.274 0.006 ----- 0.170 RESID 116 (M): 0.420 -0.477 -0.466 3.435 0.158 0.071 RESID 117 (S): 0.599 -0.202 -0.532 -1.129 1.371 -0.072 RESID 118 (A): -4.609 -0.067 -8.973 0.326 -0.136 -0.097 RESID 119 (E): 0.120 -0.181 -8.060 1.197 0.467 -0.104 RESID 120 (Q): 3.552 -0.398 -0.279 2.224 -0.619 0.010 RESID 121 (I): -1.223 -0.073 ----- 0.108 0.360 -0.368 RESID 122 (E): 2.348 -0.233 0.062 1.074 0.078 0.034 RESID 123 (Y): -0.953 -0.166 0.354 0.243 -0.502 0.008 RESID 124 (V): 2.886 -0.260 -6.920 0.007 -0.008 -0.334 RESID 125 (K): -0.144 -0.130 ----- 0.411 0.111 0.116 RESID 126 (A): -0.296 -0.133 0.811 -0.252 -0.061 -0.049 RESID 127 (N): -2.067 0.066 -1.322 1.364 1.669 -0.470 RESID 128 (L): -0.204 -0.219 ----- 1.757 -0.190 0.105 RESID 129 (P): ----- -0.045 1.012 -0.355 -0.360 ----- RESID 130 (Q): -2.586 -0.028 ----- -0.474 1.582 -0.112 RESID 131 (K): 0.422 -0.228 1.233 0.986 -0.182 0.054 RESID 132 (G): 13.509 ----- ----- ----- ----- -0.266 RESID 133 (D): ----- ----- ----- -0.568 1.441 ----- RESID 134 (G): 1.712 ----- ----- 0.272 ----- -0.482 RESID 135 (Y): ----- -0.150 1.136 0.666 0.312 ----- RESID 136 (D): -2.484 -0.204 -2.203 0.039 0.562 0.283 RESID 137 (Y): -1.782 0.062 0.112 -0.675 1.109 -0.510 RESID 138 (A): 3.074 -0.136 ----- 2.205 1.183 0.124 RESID 139 (A): -3.018 0.010 ----- -1.586 0.633 -0.161 RESID 140 (W): 1.195 -0.019 -6.903 -2.598 0.391 -0.149 RESID 141 (V): 5.669 0.028 0.616 -0.944 0.602 0.277 RESID 142 (K): 4.139 -0.072 ----- -1.536 -0.466 -0.604 RESID 143 (T): 1.058 -0.238 ----- 0.498 -0.479 -0.106 DATA CS_STAT_INFO N RMS: 3.727 ppm Count: 135 Average Difference: -0.419 +/- 3.717 ppm DATA CS_STAT_INFO HA RMS: 0.461 ppm Count: 145 Average Difference: 0.072 +/- 0.457 ppm DATA CS_STAT_INFO C RMS: 3.190 ppm Count: 104 Average Difference: 0.840 +/- 3.092 ppm DATA CS_STAT_INFO CA RMS: 1.258 ppm Count: 141 Average Difference: -0.137 +/- 1.255 ppm DATA CS_STAT_INFO CB RMS: 1.166 ppm Count: 129 Average Difference: 0.036 +/- 1.170 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 135 Average Difference: 0.092 +/- 0.570 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 173.943 4.957 RESID 2 (S): CA 57.200 57.200 59.833 -2.632 RESID 3 (S): N 121.400 121.400 120.069 1.331 RESID 3 (S): C 174.700 174.700 173.299 1.401 RESID 3 (S): CA 54.500 54.500 57.311 -2.811 RESID 3 (S): CB 63.800 63.800 65.091 -1.291 RESID 3 (S): H 7.600 7.600 8.098 -0.498 RESID 4 (S): N 118.232 118.232 117.800 0.432 RESID 4 (S): HA 4.352 4.352 4.839 -0.487 RESID 4 (S): C 175.000 175.000 175.686 -0.686 RESID 4 (S): CA 58.739 58.739 57.782 0.957 RESID 4 (S): CB 63.735 63.735 64.521 -0.786 RESID 4 (S): H 8.245 8.245 8.317 -0.072 RESID 5 (G): N 111.015 111.015 110.654 0.361 RESID 5 (G): C 175.900 175.900 173.686 2.214 RESID 5 (G): CA 45.178 45.178 46.202 -1.024 RESID 5 (G): H 8.282 8.282 9.387 -1.105 RESID 6 (V): N 119.582 119.582 121.051 -1.469 RESID 6 (V): HA 4.336 4.336 4.483 -0.147 RESID 6 (V): CA 61.360 61.360 59.699 1.661 RESID 6 (V): CB 33.324 33.324 34.061 -0.737 RESID 6 (V): H 7.829 7.829 7.932 -0.103 RESID 7 (T): N 118.152 118.152 114.583 3.569 RESID 7 (T): HA 4.319 4.319 4.423 -0.104 RESID 7 (T): CA 61.162 61.162 61.376 -0.214 RESID 7 (T): CB 71.098 71.098 70.508 0.590 RESID 7 (T): H 8.366 8.366 8.165 0.201 RESID 8 (A): N 124.443 124.443 126.936 -2.493 RESID 8 (A): HA 4.013 4.013 4.377 -0.364 RESID 8 (A): CA 55.321 55.321 54.763 0.558 RESID 8 (A): CB 17.954 17.954 18.719 -0.765 RESID 8 (A): H 8.796 8.796 8.773 0.023 RESID 9 (E): N 118.606 118.606 118.262 0.344 RESID 9 (E): HA 3.922 3.922 4.012 -0.090 RESID 9 (E): C 169.300 169.300 178.577 -9.277 RESID 9 (E): CA 60.093 60.093 59.230 0.863 RESID 9 (E): CB 28.933 28.933 28.575 0.358 RESID 9 (E): H 8.646 8.646 8.227 0.419 RESID 10 (Q): N 121.225 121.225 120.146 1.079 RESID 10 (Q): HA 3.693 3.693 4.060 -0.367 RESID 10 (Q): C 177.800 177.800 178.335 -0.535 RESID 10 (Q): CA 58.328 58.328 59.250 -0.922 RESID 10 (Q): CB 28.672 28.672 28.831 -0.159 RESID 10 (Q): H 7.685 7.685 8.366 -0.681 RESID 11 (M): N 118.608 118.608 115.654 2.954 RESID 11 (M): HA 4.312 4.312 4.534 -0.222 RESID 11 (M): C 178.800 178.800 177.379 1.421 RESID 11 (M): CA 57.764 57.764 57.737 0.027 RESID 11 (M): CB 30.911 30.911 32.002 -1.091 RESID 11 (M): H 8.346 8.346 8.136 0.210 RESID 12 (Q): N 118.886 118.886 116.772 2.114 RESID 12 (Q): HA 4.054 4.054 4.152 -0.098 RESID 12 (Q): C 178.500 178.500 178.106 0.394 RESID 12 (Q): CA 58.776 58.776 57.700 1.076 RESID 12 (Q): CB 28.168 28.168 30.219 -2.051 RESID 12 (Q): H 7.737 7.737 7.823 -0.086 RESID 13 (E): N 121.503 121.503 120.130 1.373 RESID 13 (E): HA 4.057 4.057 4.181 -0.124 RESID 13 (E): C 170.100 170.100 178.916 -8.816 RESID 13 (E): CA 59.477 59.477 57.977 1.500 RESID 13 (E): CB 29.118 29.118 29.741 -0.623 RESID 13 (E): H 7.614 7.614 8.138 -0.524 RESID 14 (F): N 119.656 119.656 120.386 -0.730 RESID 14 (F): HA 5.120 5.120 4.428 0.692 RESID 14 (F): C 178.400 178.400 177.115 1.285 RESID 14 (F): CA 57.878 57.878 60.256 -2.378 RESID 14 (F): CB 37.830 37.830 38.482 -0.652 RESID 14 (F): H 8.661 8.661 8.895 -0.234 RESID 15 (K): N 121.752 121.752 119.420 2.332 RESID 15 (K): HA 4.030 4.030 3.317 0.713 RESID 15 (K): C 177.600 177.600 178.025 -0.425 RESID 15 (K): CA 59.095 59.095 58.604 0.491 RESID 15 (K): CB 32.008 32.008 31.273 0.735 RESID 15 (K): H 8.620 8.620 7.433 1.187 RESID 16 (Q): N 117.648 117.648 118.248 -0.600 RESID 16 (Q): HA 4.132 4.132 3.863 0.269 RESID 16 (Q): C 169.500 169.500 177.724 -8.224 RESID 16 (Q): CA 59.172 59.172 59.253 -0.081 RESID 16 (Q): CB 28.548 28.548 28.409 0.139 RESID 16 (Q): H 7.994 7.994 7.308 0.686 RESID 17 (S): N 115.990 115.990 116.455 -0.465 RESID 17 (S): HA 4.353 4.353 4.241 0.112 RESID 17 (S): C 175.100 175.100 177.174 -2.074 RESID 17 (S): CA 61.404 61.404 61.906 -0.502 RESID 17 (S): CB 62.851 62.851 63.062 -0.211 RESID 17 (S): H 8.238 8.238 8.389 -0.151 RESID 18 (F): N 124.236 124.236 119.270 4.966 RESID 18 (F): HA 3.626 3.626 5.069 -1.443 RESID 18 (F): C 177.400 177.400 177.611 -0.211 RESID 18 (F): CA 62.408 62.408 58.405 4.003 RESID 18 (F): CB 40.164 40.164 38.889 1.275 RESID 18 (F): H 8.605 8.605 8.377 0.228 RESID 19 (D): N 116.393 116.393 123.062 -6.669 RESID 19 (D): HA 4.297 4.297 3.963 0.334 RESID 19 (D): C 178.900 178.900 178.340 0.560 RESID 19 (D): CA 57.151 57.151 57.392 -0.241 RESID 19 (D): CB 40.100 40.100 40.429 -0.329 RESID 19 (D): H 8.539 8.539 7.440 1.099 RESID 20 (A): N 121.291 121.291 122.003 -0.712 RESID 20 (A): HA 3.865 3.865 3.902 -0.037 RESID 20 (A): C 169.300 169.300 178.537 -9.237 RESID 20 (A): CA 54.443 54.443 54.421 0.022 RESID 20 (A): CB 17.830 17.830 18.216 -0.386 RESID 20 (A): H 7.600 7.600 7.858 -0.258 RESID 21 (F): N 114.007 114.007 114.051 -0.044 RESID 21 (F): HA 4.287 4.287 4.636 -0.349 RESID 21 (F): C 175.000 175.000 174.970 0.030 RESID 21 (F): CA 59.469 59.469 57.532 1.937 RESID 21 (F): CB 39.508 39.508 39.326 0.182 RESID 21 (F): H 7.308 7.308 7.512 -0.204 RESID 22 (D): N 122.514 122.514 120.045 2.469 RESID 22 (D): HA 4.402 4.402 4.985 -0.583 RESID 22 (D): C 177.500 177.500 176.383 1.117 RESID 22 (D): CA 52.146 52.146 52.613 -0.467 RESID 22 (D): CB 38.170 38.170 44.093 -5.923 RESID 22 (D): H 7.356 7.356 7.758 -0.402 RESID 23 (G): N 111.760 111.760 107.466 4.294 RESID 23 (G): C 174.300 174.300 173.929 0.371 RESID 23 (G): CA 47.327 47.327 44.961 2.366 RESID 23 (G): H 7.578 7.578 8.603 -1.025 RESID 24 (N): N 113.459 113.459 118.819 -5.360 RESID 24 (N): HA 4.578 4.578 4.733 -0.155 RESID 24 (N): C 175.100 175.100 175.979 -0.879 RESID 24 (N): CA 50.900 50.900 52.832 -1.932 RESID 24 (N): CB 36.737 36.737 39.721 -2.984 RESID 24 (N): H 7.506 7.506 8.728 -1.222 RESID 25 (H): N 115.226 115.226 114.879 0.347 RESID 25 (H): HA 4.194 4.194 4.309 -0.115 RESID 25 (H): C 174.100 174.100 173.944 0.156 RESID 25 (H): CA 56.193 56.193 56.687 -0.494 RESID 25 (H): CB 26.312 26.312 27.160 -0.848 RESID 25 (H): H 7.567 7.567 9.318 -1.751 RESID 26 (D): N 118.449 118.449 120.339 -1.890 RESID 26 (D): HA 4.650 4.650 4.638 0.012 RESID 26 (D): CA 53.145 53.145 54.720 -1.575 RESID 26 (D): CB 40.831 40.831 41.340 -0.509 RESID 26 (D): H 8.209 8.209 8.305 -0.096 RESID 27 (G): N 113.412 113.412 105.929 7.483 RESID 27 (G): C 172.600 172.600 173.112 -0.512 RESID 27 (G): CA 45.746 45.746 45.395 0.351 RESID 27 (G): H 10.418 10.418 8.866 1.552 RESID 28 (I): N 117.354 117.354 116.478 0.876 RESID 28 (I): HA 4.773 4.773 4.705 0.068 RESID 28 (I): C 175.500 175.500 172.854 2.646 RESID 28 (I): CA 58.674 58.674 58.236 0.438 RESID 28 (I): CB 42.992 42.992 40.542 2.450 RESID 28 (I): H 7.656 7.656 7.331 0.325 RESID 29 (L): N 126.371 126.371 121.006 5.365 RESID 29 (L): HA 5.405 5.405 4.731 0.674 RESID 29 (L): C 176.000 176.000 174.814 1.186 RESID 29 (L): CA 52.435 52.435 52.929 -0.494 RESID 29 (L): CB 41.776 41.776 46.079 -4.303 RESID 29 (L): H 8.920 8.920 8.589 0.331 RESID 30 (D): N 125.973 125.973 122.305 3.668 RESID 30 (D): HA 4.658 4.658 4.797 -0.139 RESID 30 (D): C 174.700 174.700 176.687 -1.987 RESID 30 (D): CA 52.633 52.633 52.697 -0.064 RESID 30 (D): CB 40.606 40.606 43.724 -3.118 RESID 30 (D): H 9.230 9.230 8.699 0.531 RESID 31 (K): N 116.128 116.128 123.449 -7.321 RESID 31 (K): HA 3.583 3.583 4.255 -0.672 RESID 31 (K): C 170.100 170.100 178.745 -8.645 RESID 31 (K): CA 60.769 60.769 59.497 1.272 RESID 31 (K): CB 33.070 33.070 32.569 0.501 RESID 31 (K): H 8.140 8.140 8.668 -0.528 RESID 32 (L): N 120.781 120.781 119.141 1.640 RESID 32 (L): HA 4.126 4.126 4.022 0.104 RESID 32 (L): C 177.500 177.500 179.156 -1.656 RESID 32 (L): CA 57.668 57.668 57.997 -0.329 RESID 32 (L): CB 41.405 41.405 41.114 0.291 RESID 32 (L): H 8.005 8.005 8.623 -0.618 RESID 33 (E): N 124.356 124.356 116.749 7.607 RESID 33 (E): HA 4.113 4.113 4.279 -0.166 RESID 33 (E): CA 59.037 59.037 57.487 1.550 RESID 33 (E): CB 31.189 31.189 29.139 2.050 RESID 33 (E): H 8.790 8.790 8.021 0.769 RESID 34 (F): N 118.327 118.327 122.914 -4.587 RESID 34 (F): HA 4.300 4.300 4.391 -0.091 RESID 34 (F): C 176.500 176.500 176.619 -0.119 RESID 34 (F): CA 59.766 59.766 59.234 0.532 RESID 34 (F): CB 36.975 36.975 39.114 -2.139 RESID 34 (F): H 9.487 9.487 8.857 0.630 RESID 35 (R): N 121.806 121.806 119.864 1.942 RESID 35 (R): HA 3.118 3.118 4.015 -0.897 RESID 35 (R): C 178.700 178.700 177.939 0.761 RESID 35 (R): CA 59.739 59.739 60.119 -0.380 RESID 35 (R): CB 29.600 29.600 29.584 0.016 RESID 35 (R): H 7.099 7.099 8.432 -1.333 RESID 36 (S): N 115.789 115.789 116.537 -0.748 RESID 36 (S): HA 3.957 3.957 4.333 -0.376 RESID 36 (S): CA 61.673 61.673 61.294 0.379 RESID 36 (S): CB 62.650 62.650 63.107 -0.457 RESID 36 (S): H 7.690 7.690 8.135 -0.445 RESID 37 (C): N 123.683 123.683 122.453 1.230 RESID 37 (C): HA 2.067 2.067 3.709 -1.642 RESID 37 (C): CA 61.148 61.148 63.776 -2.628 RESID 37 (C): CB 26.027 26.027 27.763 -1.736 RESID 37 (C): H 7.528 7.528 8.165 -0.637 RESID 38 (L): N 117.642 117.642 118.622 -0.980 RESID 38 (L): HA 3.701 3.701 3.710 -0.009 RESID 38 (L): C 170.300 170.300 178.244 -7.944 RESID 38 (L): CA 58.198 58.198 57.425 0.773 RESID 38 (L): CB 41.143 41.143 41.070 0.073 RESID 38 (L): H 7.901 7.901 8.477 -0.576 RESID 39 (S): N 115.268 115.268 115.751 -0.483 RESID 39 (S): HA 4.118 4.118 4.563 -0.445 RESID 39 (S): C 178.300 178.300 176.480 1.820 RESID 39 (S): CA 61.488 61.488 61.129 0.359 RESID 39 (S): CB 62.551 62.551 63.269 -0.718 RESID 39 (S): H 8.344 8.344 7.527 0.817 RESID 40 (S): N 119.842 119.842 117.631 2.211 RESID 40 (S): HA 4.253 4.253 4.167 0.086 RESID 40 (S): C 175.800 175.800 175.922 -0.122 RESID 40 (S): CA 61.687 61.687 60.766 0.921 RESID 40 (S): CB 63.050 63.050 62.671 0.379 RESID 40 (S): H 7.900 7.900 7.750 0.150 RESID 41 (M): N 117.799 117.799 119.188 -1.389 RESID 41 (M): HA 4.427 4.427 4.430 -0.003 RESID 41 (M): C 176.200 176.200 176.279 -0.079 RESID 41 (M): CA 56.154 56.154 55.965 0.189 RESID 41 (M): CB 34.320 34.320 33.535 0.785 RESID 41 (M): H 7.364 7.364 7.793 -0.429 RESID 42 (G): N 107.942 107.942 106.784 1.158 RESID 42 (G): C 175.100 175.100 174.774 0.326 RESID 42 (G): CA 46.107 46.107 45.255 0.852 RESID 42 (G): H 7.741 7.741 7.543 0.198 RESID 43 (L): N 118.548 118.548 120.894 -2.346 RESID 43 (L): HA 4.192 4.192 4.463 -0.271 RESID 43 (L): C 176.200 176.200 177.619 -1.419 RESID 43 (L): CA 55.772 55.772 56.660 -0.888 RESID 43 (L): CB 43.192 43.192 42.908 0.284 RESID 43 (L): H 7.721 7.721 8.059 -0.338 RESID 44 (I): N 112.479 112.479 114.012 -1.533 RESID 44 (I): HA 4.327 4.327 4.553 -0.226 RESID 44 (I): C 174.200 174.200 174.582 -0.382 RESID 44 (I): CA 58.969 58.969 59.581 -0.612 RESID 44 (I): CB 41.218 41.218 38.898 2.320 RESID 44 (I): H 7.024 7.024 7.515 -0.491 RESID 45 (D): N 123.389 123.389 127.017 -3.628 RESID 45 (D): HA 4.513 4.513 4.765 -0.252 RESID 45 (D): C 176.000 176.000 176.842 -0.842 RESID 45 (D): CA 54.284 54.284 52.962 1.322 RESID 45 (D): CB 41.201 41.201 41.553 -0.352 RESID 45 (D): H 8.424 8.424 8.537 -0.113 RESID 46 (I): N 121.098 121.098 121.920 -0.822 RESID 46 (I): HA 3.875 3.875 4.511 -0.636 RESID 46 (I): C 175.500 175.500 175.068 0.432 RESID 46 (I): CA 61.644 61.644 60.913 0.732 RESID 46 (I): CB 38.912 38.912 35.936 2.976 RESID 46 (I): H 7.972 7.972 8.492 -0.520 RESID 47 (D): N 123.479 123.479 125.564 -2.085 RESID 47 (D): HA 4.530 4.530 4.480 0.050 RESID 47 (D): C 176.000 176.000 176.211 -0.211 RESID 47 (D): CA 53.801 53.801 55.172 -1.371 RESID 47 (D): CB 41.216 41.216 41.916 -0.700 RESID 47 (D): H 8.138 8.138 7.957 0.181 RESID 48 (F): N 122.260 122.260 120.604 1.656 RESID 48 (F): HA 4.534 4.534 4.827 -0.293 RESID 48 (F): C 176.400 176.400 175.127 1.273 RESID 48 (F): CA 58.067 58.067 56.672 1.395 RESID 48 (F): CB 39.188 39.188 38.614 0.574 RESID 48 (F): H 8.174 8.174 8.122 0.052 RESID 49 (T): N 115.040 115.040 120.127 -5.087 RESID 49 (T): HA 4.188 4.188 4.643 -0.455 RESID 49 (T): C 175.500 175.500 175.540 -0.040 RESID 49 (T): CA 62.578 62.578 63.375 -0.797 RESID 49 (T): CB 69.866 69.866 68.896 0.970 RESID 49 (T): H 8.251 8.251 8.592 -0.341 RESID 50 (G): N 111.084 111.084 115.613 -4.529 RESID 50 (G): CA 45.502 45.502 45.896 -0.394 RESID 50 (G): H 7.848 7.848 9.665 -1.817 RESID 51 (G): N 109.185 109.185 108.554 0.631 RESID 51 (G): CA 45.027 45.027 45.105 -0.078 RESID 51 (G): H 8.053 8.053 8.006 0.047 RESID 52 (E): N 121.293 121.293 121.756 -0.463 RESID 52 (E): HA 4.180 4.180 4.304 -0.124 RESID 52 (E): C 176.300 176.300 178.148 -1.848 RESID 52 (E): CA 56.886 56.886 59.643 -2.757 RESID 52 (E): CB 30.180 30.180 28.850 1.330 RESID 52 (E): H 8.283 8.283 8.778 -0.495 RESID 53 (D): N 123.950 123.950 117.988 5.962 RESID 53 (D): HA 4.619 4.619 4.356 0.263 RESID 53 (D): C 176.200 176.200 177.937 -1.737 RESID 53 (D): CA 54.205 54.205 57.698 -3.493 RESID 53 (D): CB 41.734 41.734 39.801 1.933 RESID 53 (D): H 8.653 8.653 8.643 0.010 RESID 54 (A): N 125.053 125.053 122.339 2.714 RESID 54 (A): HA 4.090 4.090 4.120 -0.030 RESID 54 (A): C 170.500 170.500 179.787 -9.287 RESID 54 (A): CA 55.025 55.025 54.581 0.444 RESID 54 (A): CB 18.681 18.681 18.474 0.207 RESID 54 (A): H 8.274 8.274 8.000 0.274 RESID 55 (Q): N 119.004 119.004 119.581 -0.577 RESID 55 (Q): HA 4.059 4.059 4.036 0.023 RESID 55 (Q): C 178.700 178.700 178.018 0.682 RESID 55 (Q): CA 58.824 58.824 59.059 -0.234 RESID 55 (Q): CB 28.216 28.216 28.832 -0.616 RESID 55 (Q): H 8.223 8.223 8.233 -0.010 RESID 56 (Y): N 120.546 120.546 120.842 -0.296 RESID 56 (Y): HA 4.151 4.151 4.077 0.074 RESID 56 (Y): C 176.600 176.600 177.779 -1.179 RESID 56 (Y): CA 60.802 60.802 60.201 0.601 RESID 56 (Y): CB 37.560 37.560 38.237 -0.677 RESID 56 (Y): H 8.210 8.210 8.382 -0.172 RESID 57 (D): N 119.988 119.988 119.779 0.209 RESID 57 (D): HA 3.835 3.835 4.407 -0.572 RESID 57 (D): C 178.100 178.100 178.570 -0.470 RESID 57 (D): CA 58.013 58.013 58.603 -0.590 RESID 57 (D): CB 40.070 40.070 40.276 -0.206 RESID 57 (D): H 8.399 8.399 8.719 -0.320 RESID 58 (A): N 120.051 120.051 122.463 -2.412 RESID 58 (A): HA 4.055 4.055 4.111 -0.056 RESID 58 (A): C 170.300 170.300 179.469 -9.169 RESID 58 (A): CA 55.069 55.069 55.723 -0.654 RESID 58 (A): CB 17.960 17.960 18.653 -0.693 RESID 58 (A): H 7.311 7.311 8.176 -0.865 RESID 59 (I): N 120.713 120.713 118.821 1.892 RESID 59 (I): HA 3.673 3.673 3.765 -0.092 RESID 59 (I): C 177.900 177.900 177.692 0.208 RESID 59 (I): CA 65.433 65.433 64.715 0.718 RESID 59 (I): CB 38.891 38.891 37.745 1.146 RESID 59 (I): H 7.491 7.491 7.310 0.181 RESID 60 (Y): N 120.054 120.054 120.721 -0.667 RESID 60 (Y): HA 3.616 3.616 4.138 -0.522 RESID 60 (Y): C 178.300 178.300 177.230 1.070 RESID 60 (Y): CA 62.789 62.789 61.728 1.061 RESID 60 (Y): CB 37.908 37.908 38.513 -0.605 RESID 60 (Y): H 8.579 8.579 8.950 -0.371 RESID 61 (N): N 118.196 118.196 114.657 3.539 RESID 61 (N): HA 4.069 4.069 4.422 -0.353 RESID 61 (N): C 177.400 177.400 175.883 1.517 RESID 61 (N): CA 56.137 56.137 56.322 -0.185 RESID 61 (N): CB 37.892 37.892 38.472 -0.580 RESID 61 (N): H 8.423 8.423 8.205 0.218 RESID 62 (N): N 119.601 119.601 117.632 1.969 RESID 62 (N): HA 4.386 4.386 4.715 -0.329 RESID 62 (N): CA 55.792 55.792 54.867 0.925 RESID 62 (N): CB 38.785 38.785 39.289 -0.504 RESID 62 (N): H 7.842 7.842 7.755 0.087 RESID 63 (V): N 119.736 119.736 118.729 1.007 RESID 63 (V): HA 3.578 3.578 4.020 -0.442 RESID 63 (V): CA 65.435 65.435 64.900 0.535 RESID 63 (V): CB 31.940 31.940 32.685 -0.745 RESID 63 (V): H 8.236 8.236 7.998 0.238 RESID 64 (T): N 106.873 106.873 109.328 -2.455 RESID 64 (T): HA 3.741 3.741 4.553 -0.812 RESID 64 (T): C 176.700 176.700 174.948 1.752 RESID 64 (T): CA 63.553 63.553 60.750 2.803 RESID 64 (T): CB 69.964 69.964 70.363 -0.399 RESID 64 (T): H 7.489 7.489 7.602 -0.113 RESID 65 (K): N 117.048 117.048 120.410 -3.362 RESID 65 (K): HA 3.834 3.834 4.541 -0.707 RESID 65 (K): C 176.900 176.900 176.245 0.655 RESID 65 (K): CA 57.080 57.080 54.705 2.375 RESID 65 (K): CB 30.114 30.114 32.568 -2.454 RESID 65 (K): H 7.486 7.486 9.479 -1.993 RESID 66 (G): N 105.864 105.864 106.374 -0.510 RESID 66 (G): C 175.300 175.300 173.753 1.547 RESID 66 (G): CA 45.113 45.113 45.201 -0.088 RESID 66 (G): H 7.916 7.916 8.194 -0.278 RESID 67 (E): N 120.432 120.432 121.306 -0.874 RESID 67 (E): HA 4.199 4.199 4.423 -0.224 RESID 67 (E): C 175.900 175.900 174.725 1.175 RESID 67 (E): CA 56.148 56.148 54.410 1.738 RESID 67 (E): CB 30.096 30.096 30.918 -0.822 RESID 67 (E): H 7.497 7.497 8.150 -0.653 RESID 68 (N): N 119.053 119.053 119.604 -0.551 RESID 68 (N): HA 4.684 4.684 5.667 -0.983 RESID 68 (N): C 174.600 174.600 175.176 -0.576 RESID 68 (N): CA 53.020 53.020 52.530 0.490 RESID 68 (N): CB 37.355 37.355 39.718 -2.363 RESID 68 (N): H 8.575 8.575 8.510 0.065 RESID 69 (G): N 110.097 110.097 113.827 -3.730 RESID 69 (G): C 171.800 171.800 173.034 -1.234 RESID 69 (G): CA 43.903 43.903 44.722 -0.819 RESID 69 (G): H 7.195 7.195 8.784 -1.589 RESID 70 (V): N 121.816 121.816 118.659 3.157 RESID 70 (V): HA 3.542 3.542 4.398 -0.856 RESID 70 (V): C 175.200 175.200 174.946 0.254 RESID 70 (V): CA 62.807 62.807 60.560 2.247 RESID 70 (V): CB 32.625 32.625 31.333 1.292 RESID 70 (V): H 9.166 9.166 8.314 0.852 RESID 71 (S): N 124.469 124.469 121.935 2.534 RESID 71 (S): HA 4.719 4.719 4.634 0.085 RESID 71 (S): C 174.700 174.700 175.649 -0.949 RESID 71 (S): CA 56.645 56.645 56.410 0.235 RESID 71 (S): CB 65.072 65.072 64.968 0.104 RESID 71 (S): H 8.748 8.748 7.857 0.891 RESID 72 (F): N 123.011 123.011 118.255 4.756 RESID 72 (F): HA 3.637 3.637 4.527 -0.890 RESID 72 (F): C 176.800 176.800 177.052 -0.252 RESID 72 (F): CA 61.722 61.722 59.926 1.796 RESID 72 (F): CB 38.009 38.009 38.456 -0.447 RESID 72 (F): H 9.167 9.167 8.766 0.401 RESID 73 (D): N 116.787 116.787 119.618 -2.831 RESID 73 (D): HA 3.941 3.941 4.301 -0.360 RESID 73 (D): C 178.900 178.900 178.096 0.804 RESID 73 (D): CA 57.564 57.564 56.391 1.173 RESID 73 (D): CB 40.400 40.400 39.505 0.895 RESID 73 (D): H 8.256 8.256 7.091 1.165 RESID 74 (N): N 119.445 119.445 120.648 -1.203 RESID 74 (N): HA 4.452 4.452 4.387 0.065 RESID 74 (N): C 177.600 177.600 177.687 -0.087 RESID 74 (N): CA 55.282 55.282 56.115 -0.833 RESID 74 (N): CB 37.071 37.071 37.810 -0.739 RESID 74 (N): H 7.566 7.566 7.967 -0.401 RESID 75 (Y): N 125.730 125.730 120.715 5.015 RESID 75 (Y): HA 3.835 3.835 4.065 -0.230 RESID 75 (Y): C 176.200 176.200 177.514 -1.314 RESID 75 (Y): CA 62.040 62.040 61.722 0.318 RESID 75 (Y): CB 38.956 38.956 38.408 0.548 RESID 75 (Y): H 8.566 8.566 8.602 -0.036 RESID 76 (V): N 119.563 119.563 118.576 0.987 RESID 76 (V): HA 2.514 2.514 3.403 -0.889 RESID 76 (V): C 177.100 177.100 178.396 -1.296 RESID 76 (V): CA 66.698 66.698 66.193 0.505 RESID 76 (V): CB 31.477 31.477 30.920 0.557 RESID 76 (V): H 8.183 8.183 7.655 0.528 RESID 77 (Q): N 116.604 116.604 118.715 -2.111 RESID 77 (Q): HA 3.666 3.666 3.929 -0.263 RESID 77 (Q): C 177.700 177.700 178.451 -0.751 RESID 77 (Q): CA 58.942 58.942 58.955 -0.013 RESID 77 (Q): CB 28.026 28.026 28.441 -0.415 RESID 77 (Q): H 7.252 7.252 8.256 -1.004 RESID 78 (Y): N 119.637 119.637 120.505 -0.868 RESID 78 (Y): HA 4.089 4.089 4.221 -0.132 RESID 78 (Y): C 177.300 177.300 177.316 -0.016 RESID 78 (Y): CA 61.104 61.104 61.240 -0.137 RESID 78 (Y): CB 38.676 38.676 38.557 0.119 RESID 78 (Y): H 7.546 7.546 7.687 -0.141 RESID 79 (M): N 117.108 117.108 119.543 -2.435 RESID 79 (M): HA 3.733 3.733 4.143 -0.410 RESID 79 (M): C 169.500 169.500 177.334 -7.834 RESID 79 (M): CA 55.881 55.881 55.975 -0.094 RESID 79 (M): CB 31.061 31.061 32.337 -1.276 RESID 79 (M): H 8.167 8.167 8.716 -0.549 RESID 80 (K): N 120.568 120.568 118.668 1.900 RESID 80 (K): HA 3.958 3.958 4.193 -0.235 RESID 80 (K): C 178.100 178.100 177.614 0.486 RESID 80 (K): CA 58.844 58.844 58.443 0.401 RESID 80 (K): CB 32.027 32.027 32.142 -0.115 RESID 80 (K): H 8.287 8.287 8.090 0.197 RESID 81 (E): N 119.434 119.434 120.065 -0.631 RESID 81 (E): HA 3.987 3.987 3.998 -0.011 RESID 81 (E): C 178.400 178.400 178.205 0.195 RESID 81 (E): CA 58.205 58.205 58.854 -0.649 RESID 81 (E): CB 29.297 29.297 29.626 -0.329 RESID 81 (E): H 7.466 7.466 7.608 -0.142 RESID 82 (K): N 119.075 119.075 117.786 1.289 RESID 82 (K): HA 3.944 3.944 4.598 -0.654 RESID 82 (K): CA 56.567 56.567 55.588 0.979 RESID 82 (K): CB 31.055 31.055 31.356 -0.301 RESID 82 (K): H 7.665 7.665 7.542 0.123 RESID 83 (N): N 118.984 118.984 119.204 -0.220 RESID 83 (N): HA 4.533 4.533 4.514 0.019 RESID 83 (N): C 177.400 177.400 176.435 0.965 RESID 83 (N): CA 54.286 54.286 55.039 -0.753 RESID 83 (N): CB 39.094 39.094 38.097 0.997 RESID 83 (N): H 7.873 7.873 8.123 -0.250 RESID 84 (D): N 121.016 121.016 119.736 1.280 RESID 84 (D): HA 4.482 4.482 4.445 0.037 RESID 84 (D): CA 54.956 54.956 56.142 -1.186 RESID 84 (D): CB 40.994 40.994 40.025 0.969 RESID 84 (D): H 7.934 7.934 7.791 0.143 RESID 85 (E): N 120.466 120.466 117.699 2.767 RESID 85 (E): HA 4.107 4.107 4.300 -0.193 RESID 85 (E): CA 56.722 56.722 56.603 0.119 RESID 85 (E): CB 30.231 30.231 29.791 0.440 RESID 85 (E): H 7.866 7.866 7.548 0.318 RESID 86 (N): N 120.117 120.117 119.169 0.948 RESID 86 (N): HA 4.752 4.752 5.010 -0.258 RESID 86 (N): CA 51.239 51.239 50.628 0.611 RESID 86 (N): CB 38.680 38.680 39.332 -0.652 RESID 86 (N): H 8.025 8.025 7.380 0.645 RESID 87 (P): HA 4.358 4.358 4.231 0.127 RESID 87 (P): CA 62.726 62.726 64.327 -1.601 RESID 87 (P): CB 31.865 31.865 31.854 0.011 RESID 88 (S): N 117.728 117.728 119.197 -1.469 RESID 88 (S): CA 56.104 56.104 56.511 -0.407 RESID 88 (S): CB 63.529 63.529 63.042 0.487 RESID 88 (S): H 8.127 8.127 8.612 -0.485 RESID 89 (P): HA 4.118 4.118 4.556 -0.438 RESID 89 (P): C 178.100 178.100 176.909 1.191 RESID 89 (P): CA 65.267 65.267 62.581 2.686 RESID 89 (P): CB 31.768 31.768 31.081 0.687 RESID 90 (E): N 118.598 118.598 120.730 -2.132 RESID 90 (E): HA 4.013 4.013 4.016 -0.003 RESID 90 (E): C 178.500 178.500 178.105 0.395 RESID 90 (E): CA 59.204 59.204 59.235 -0.031 RESID 90 (E): CB 29.188 29.188 27.962 1.226 RESID 90 (E): H 8.457 8.457 7.942 0.515 RESID 91 (Q): N 120.629 120.629 120.518 0.111 RESID 91 (Q): HA 4.060 4.060 4.079 -0.019 RESID 91 (Q): C 178.200 178.200 177.949 0.251 RESID 91 (Q): CA 57.928 57.928 58.452 -0.523 RESID 91 (Q): CB 28.938 28.938 28.402 0.536 RESID 91 (Q): H 7.823 7.823 8.298 -0.475 RESID 92 (L): N 120.262 120.262 118.375 1.887 RESID 92 (L): HA 3.701 3.701 3.732 -0.031 RESID 92 (L): C 177.700 177.700 178.352 -0.652 RESID 92 (L): CA 57.184 57.184 56.800 0.384 RESID 92 (L): CB 41.137 41.137 40.963 0.174 RESID 92 (L): H 7.962 7.962 7.757 0.205 RESID 93 (N): N 117.378 117.378 117.518 -0.140 RESID 93 (N): HA 4.401 4.401 4.652 -0.251 RESID 93 (N): C 177.600 177.600 176.882 0.718 RESID 93 (N): CA 56.630 56.630 56.062 0.568 RESID 93 (N): CB 38.732 38.732 37.846 0.886 RESID 93 (N): H 8.258 8.258 8.019 0.239 RESID 94 (E): N 120.196 120.196 118.202 1.994 RESID 94 (E): HA 4.032 4.032 4.325 -0.293 RESID 94 (E): C 178.800 178.800 178.661 0.139 RESID 94 (E): CA 59.097 59.097 57.429 1.668 RESID 94 (E): CB 29.446 29.446 30.148 -0.702 RESID 94 (E): H 7.732 7.732 7.638 0.095 RESID 95 (I): N 120.690 120.690 121.253 -0.563 RESID 95 (I): HA 3.746 3.746 3.796 -0.050 RESID 95 (I): C 178.500 178.500 178.054 0.446 RESID 95 (I): CA 64.361 64.361 63.348 1.013 RESID 95 (I): CB 38.351 38.351 36.591 1.760 RESID 95 (I): H 7.655 7.655 8.227 -0.572 RESID 96 (F): N 119.593 119.593 119.740 -0.147 RESID 96 (F): HA 4.208 4.208 4.097 0.111 RESID 96 (F): C 177.500 177.500 177.463 0.037 RESID 96 (F): CA 58.841 58.841 60.555 -1.714 RESID 96 (F): CB 37.592 37.592 37.495 0.097 RESID 96 (F): H 8.372 8.372 8.529 -0.157 RESID 97 (S): N 113.979 113.979 115.322 -1.343 RESID 97 (S): HA 4.131 4.131 4.252 -0.121 RESID 97 (S): C 175.900 175.900 176.191 -0.291 RESID 97 (S): CA 61.348 61.348 61.527 -0.179 RESID 97 (S): CB 63.133 63.133 62.940 0.193 RESID 97 (S): H 8.066 8.066 8.204 -0.138 RESID 98 (T): N 114.590 114.590 118.066 -3.476 RESID 98 (T): HA 4.218 4.218 4.389 -0.171 RESID 98 (T): C 176.000 176.000 176.548 -0.548 RESID 98 (T): CA 64.178 64.178 65.047 -0.869 RESID 98 (T): CB 69.359 69.359 69.572 -0.213 RESID 98 (T): H 7.558 7.558 7.833 -0.275 RESID 99 (I): N 119.971 119.971 123.052 -3.081 RESID 99 (I): HA 4.022 4.022 4.091 -0.069 RESID 99 (I): C 176.200 176.200 175.306 0.894 RESID 99 (I): CA 62.832 62.832 60.742 2.090 RESID 99 (I): CB 38.723 38.723 37.390 1.333 RESID 99 (I): H 7.710 7.710 8.568 -0.858 RESID 100 (A): N 124.270 124.270 123.658 0.612 RESID 100 (A): HA 4.118 4.118 4.350 -0.232 RESID 100 (A): CA 52.661 52.661 52.778 -0.117 RESID 100 (A): CB 18.923 18.923 17.120 1.803 RESID 100 (A): H 8.022 8.022 7.685 0.337 RESID 101 (A): N 121.274 121.274 121.474 -0.200 RESID 101 (A): HA 4.109 4.109 3.881 0.228 RESID 101 (A): CA 53.408 53.408 52.005 1.403 RESID 101 (A): CB 18.232 18.232 18.355 -0.123 RESID 101 (A): H 7.453 7.453 8.483 -1.030 RESID 102 (G): N 108.895 108.895 103.869 5.026 RESID 102 (G): C 174.400 174.400 173.787 0.613 RESID 102 (G): CA 45.494 45.494 44.693 0.801 RESID 102 (G): H 8.505 8.505 7.857 0.648 RESID 103 (K): N 120.273 120.273 121.610 -1.337 RESID 103 (K): HA 4.492 4.492 4.815 -0.323 RESID 103 (K): C 176.400 176.400 175.920 0.480 RESID 103 (K): CA 55.928 55.928 54.903 1.025 RESID 103 (K): CB 33.927 33.927 34.964 -1.037 RESID 103 (K): H 7.840 7.840 7.376 0.464 RESID 104 (D): N 120.706 120.706 121.052 -0.346 RESID 104 (D): HA 4.499 4.499 4.337 0.162 RESID 104 (D): C 175.300 175.300 176.287 -0.987 RESID 104 (D): CA 54.989 54.989 56.952 -1.963 RESID 104 (D): CB 41.292 41.292 40.935 0.357 RESID 104 (D): H 8.533 8.533 8.664 -0.131 RESID 105 (S): N 111.957 111.957 112.384 -0.427 RESID 105 (S): HA 4.798 4.798 4.763 0.035 RESID 105 (S): C 174.400 174.400 173.258 1.142 RESID 105 (S): CA 57.085 57.085 57.233 -0.148 RESID 105 (S): CB 64.825 64.825 65.900 -1.075 RESID 105 (S): H 7.593 7.593 7.600 -0.007 RESID 106 (I): N 117.998 117.998 123.770 -5.772 RESID 106 (I): HA 4.881 4.881 4.569 0.312 RESID 106 (I): CA 58.828 58.828 59.602 -0.774 RESID 106 (I): CB 41.368 41.368 41.453 -0.085 RESID 106 (I): H 8.603 8.603 8.588 0.015 RESID 107 (T): HA 4.861 4.861 4.935 -0.074 RESID 107 (T): CA 59.889 59.889 59.934 -0.046 RESID 107 (T): CB 72.297 72.297 71.148 1.149 RESID 108 (E): N 122.308 122.308 121.801 0.507 RESID 108 (E): HA 3.977 3.977 3.966 0.011 RESID 108 (E): CA 60.890 60.890 60.562 0.328 RESID 108 (E): CB 29.526 29.526 29.190 0.336 RESID 108 (E): H 9.466 9.466 9.224 0.242 RESID 109 (T): N 115.054 115.054 114.026 1.028 RESID 109 (T): HA 3.996 3.996 4.043 -0.047 RESID 109 (T): CA 66.447 66.447 66.152 0.295 RESID 109 (T): CB 68.440 68.440 68.210 0.230 RESID 109 (T): H 8.056 8.056 8.319 -0.263 RESID 110 (D): N 122.782 122.782 122.713 0.069 RESID 110 (D): HA 4.239 4.239 4.511 -0.272 RESID 110 (D): CA 57.660 57.660 57.171 0.489 RESID 110 (D): CB 41.009 41.009 40.690 0.319 RESID 110 (D): H 7.724 7.724 7.601 0.123 RESID 111 (M): N 118.815 118.815 119.582 -0.767 RESID 111 (M): HA 3.697 3.697 4.059 -0.362 RESID 111 (M): CA 60.349 60.349 58.901 1.448 RESID 111 (M): CB 34.330 34.330 32.645 1.685 RESID 111 (M): H 7.838 7.838 7.896 -0.058 RESID 112 (Q): N 119.936 119.936 119.076 0.860 RESID 112 (Q): HA 4.003 4.003 4.041 -0.038 RESID 112 (Q): CA 58.941 58.941 58.449 0.492 RESID 112 (Q): CB 28.308 28.308 28.409 -0.101 RESID 112 (Q): H 8.306 8.306 8.291 0.015 RESID 113 (K): N 122.060 122.060 118.348 3.712 RESID 113 (K): HA 3.978 3.978 4.017 -0.039 RESID 113 (K): CA 58.991 58.991 58.347 0.644 RESID 113 (K): CB 32.169 32.169 32.341 -0.172 RESID 113 (K): H 8.372 8.372 8.285 0.087 RESID 114 (A): N 119.673 119.673 118.835 0.838 RESID 114 (A): HA 4.253 4.253 4.193 0.060 RESID 114 (A): C 177.400 177.400 177.860 -0.460 RESID 114 (A): CA 52.116 52.116 51.998 0.118 RESID 114 (A): CB 19.202 19.202 18.592 0.610 RESID 114 (A): H 7.403 7.403 7.301 0.102 RESID 115 (G): N 131.200 131.200 107.335 23.865 RESID 115 (G): C 175.300 175.300 174.491 0.809 RESID 115 (G): CA 45.484 45.484 45.829 -0.345 RESID 115 (G): H 7.735 7.735 7.516 0.219 RESID 116 (M): N 118.811 118.811 118.891 -0.080 RESID 116 (M): HA 4.225 4.225 4.581 -0.356 RESID 116 (M): C 175.600 175.600 176.436 -0.836 RESID 116 (M): CA 56.950 56.950 53.993 2.957 RESID 116 (M): CB 33.851 33.851 32.681 1.170 RESID 116 (M): H 7.489 7.489 7.655 -0.166 RESID 117 (S): N 118.393 118.393 118.425 -0.032 RESID 117 (S): HA 4.374 4.374 4.333 0.041 RESID 117 (S): C 174.800 174.800 175.646 -0.846 RESID 117 (S): CA 56.930 56.930 58.009 -1.079 RESID 117 (S): CB 65.623 65.623 64.445 1.178 RESID 117 (S): H 8.537 8.537 8.492 0.045 RESID 118 (A): N 124.185 124.185 126.730 -2.545 RESID 118 (A): HA 3.946 3.946 3.998 -0.052 RESID 118 (A): C 170.200 170.200 179.088 -8.888 RESID 118 (A): CA 55.627 55.627 55.446 0.181 RESID 118 (A): CB 17.964 17.964 18.076 -0.112 RESID 118 (A): H 8.824 8.824 8.799 0.025 RESID 119 (E): N 117.484 117.484 116.822 0.662 RESID 119 (E): HA 3.954 3.954 4.138 -0.184 RESID 119 (E): C 169.700 169.700 178.894 -9.194 RESID 119 (E): CA 60.016 60.016 59.077 0.939 RESID 119 (E): CB 28.990 28.990 28.391 0.599 RESID 119 (E): H 8.747 8.747 8.937 -0.190 RESID 120 (Q): N 121.575 121.575 119.222 2.353 RESID 120 (Q): HA 3.932 3.932 4.199 -0.267 RESID 120 (Q): C 177.900 177.900 178.399 -0.499 RESID 120 (Q): CA 59.022 59.022 57.914 1.108 RESID 120 (Q): CB 28.870 28.870 28.458 0.412 RESID 120 (Q): H 7.716 7.716 7.781 -0.065 RESID 121 (I): N 120.829 120.829 121.415 -0.586 RESID 121 (I): HA 3.511 3.511 3.588 -0.077 RESID 121 (I): CA 65.948 65.948 65.546 0.402 RESID 121 (I): CB 38.026 38.026 37.703 0.323 RESID 121 (I): H 8.282 8.282 8.046 0.236 RESID 122 (E): N 119.183 119.183 118.211 0.972 RESID 122 (E): HA 3.760 3.760 3.982 -0.222 RESID 122 (E): C 178.900 178.900 178.338 0.562 RESID 122 (E): CA 59.188 59.188 59.277 -0.089 RESID 122 (E): CB 28.963 28.963 29.124 -0.161 RESID 122 (E): H 8.192 8.192 8.547 -0.355 RESID 123 (Y): N 120.766 120.766 119.619 1.147 RESID 123 (Y): HA 4.010 4.010 4.275 -0.265 RESID 123 (Y): C 177.700 177.700 177.007 0.693 RESID 123 (Y): CA 61.797 61.797 61.013 0.784 RESID 123 (Y): CB 37.919 37.919 38.793 -0.874 RESID 123 (Y): H 7.637 7.637 7.278 0.359 RESID 124 (V): N 122.269 122.269 119.092 3.177 RESID 124 (V): HA 3.139 3.139 3.320 -0.181 RESID 124 (V): C 170.900 170.900 177.913 -7.013 RESID 124 (V): CA 67.172 67.172 66.648 0.524 RESID 124 (V): CB 31.308 31.308 31.487 -0.179 RESID 124 (V): H 7.976 7.976 8.392 -0.416 RESID 125 (K): N 117.140 117.140 117.199 -0.059 RESID 125 (K): HA 3.189 3.189 4.293 -1.104 RESID 125 (K): CA 58.878 58.878 57.964 0.914 RESID 125 (K): CB 32.179 32.179 32.069 0.110 RESID 125 (K): H 7.967 7.967 8.083 -0.116 RESID 126 (A): N 118.076 118.076 120.871 -2.795 RESID 126 (A): HA 4.174 4.174 4.348 -0.174 RESID 126 (A): C 178.500 178.500 178.657 -0.157 RESID 126 (A): CA 52.910 52.910 53.709 -0.799 RESID 126 (A): CB 19.425 19.425 18.811 0.615 RESID 126 (A): H 7.386 7.386 7.670 -0.284 RESID 127 (N): N 114.608 114.608 116.300 -1.692 RESID 127 (N): HA 4.647 4.647 4.573 0.074 RESID 127 (N): C 173.900 173.900 175.357 -1.457 RESID 127 (N): CA 54.749 54.749 54.309 0.440 RESID 127 (N): CB 41.696 41.696 39.593 2.103 RESID 127 (N): H 7.276 7.276 7.823 -0.547 RESID 128 (L): N 122.909 122.909 121.226 1.683 RESID 128 (L): HA 4.529 4.529 4.899 -0.370 RESID 128 (L): CA 53.867 53.867 51.934 1.933 RESID 128 (L): CB 41.539 41.539 42.703 -1.164 RESID 128 (L): H 7.985 7.985 8.102 -0.117 RESID 129 (P): HA 4.448 4.448 4.786 -0.338 RESID 129 (P): C 177.500 177.500 177.960 -0.460 RESID 129 (P): CA 62.193 62.193 62.069 0.124 RESID 129 (P): CB 32.142 32.142 33.156 -1.014 RESID 130 (Q): N 122.257 122.257 121.082 1.175 RESID 130 (Q): HA 4.110 4.110 3.892 0.218 RESID 130 (Q): CA 56.201 56.201 57.453 -1.252 RESID 130 (Q): CB 30.013 30.013 28.854 1.159 RESID 130 (Q): H 8.493 8.493 8.795 -0.302 RESID 131 (K): N 125.905 125.905 121.020 4.885 RESID 131 (K): HA 4.181 4.181 4.157 0.024 RESID 131 (K): C 176.400 176.400 175.671 0.729 RESID 131 (K): CA 56.137 56.137 56.093 0.044 RESID 131 (K): CB 35.078 35.078 31.603 3.475 RESID 131 (K): H 8.180 8.180 7.905 0.275 RESID 132 (G): N 123.073 123.073 111.329 11.744 RESID 132 (G): H 8.071 8.071 7.756 0.315 RESID 133 (D): CA 54.013 54.013 53.242 0.770 RESID 133 (D): CB 40.622 40.622 40.151 0.471 RESID 134 (G): N 108.689 108.689 114.884 -6.195 RESID 134 (G): CA 45.194 45.194 45.840 -0.646 RESID 134 (G): H 7.729 7.729 8.139 -0.410 RESID 135 (Y): HA 4.723 4.723 5.060 -0.337 RESID 135 (Y): C 175.300 175.300 174.381 0.919 RESID 135 (Y): CA 58.138 58.138 57.172 0.966 RESID 135 (Y): CB 40.943 40.943 41.310 -0.367 RESID 136 (D): N 122.768 122.768 125.503 -2.735 RESID 136 (D): HA 4.547 4.547 4.710 -0.163 RESID 136 (D): C 175.100 175.100 176.900 -1.800 RESID 136 (D): CA 52.882 52.882 53.718 -0.836 RESID 136 (D): CB 41.308 41.308 40.828 0.480 RESID 136 (D): H 8.737 8.737 9.095 -0.358 RESID 137 (Y): N 124.052 124.052 129.888 -5.836 RESID 137 (Y): HA 4.218 4.218 4.237 -0.019 RESID 137 (Y): C 176.000 176.000 176.072 -0.072 RESID 137 (Y): CA 58.786 58.786 60.043 -1.257 RESID 137 (Y): CB 38.481 38.481 38.516 -0.035 RESID 137 (Y): H 7.526 7.526 8.429 -0.903 RESID 138 (A): N 124.484 124.484 121.313 3.171 RESID 138 (A): HA 3.867 3.867 3.817 0.050 RESID 138 (A): CA 54.520 54.520 53.522 0.998 RESID 138 (A): CB 18.142 18.142 17.162 0.980 RESID 138 (A): H 7.839 7.839 8.316 -0.477 RESID 139 (A): N 119.418 119.418 122.459 -3.041 RESID 139 (A): HA 4.070 4.070 4.092 -0.022 RESID 139 (A): CA 53.304 53.304 55.025 -1.721 RESID 139 (A): CB 18.856 18.856 18.548 0.308 RESID 139 (A): H 7.632 7.632 7.719 -0.087 RESID 140 (W): N 119.411 119.411 119.332 0.079 RESID 140 (W): HA 4.443 4.443 4.399 0.044 RESID 140 (W): C 169.900 169.900 178.068 -8.168 RESID 140 (W): CA 58.403 58.403 61.054 -2.651 RESID 140 (W): CB 30.053 30.053 29.836 0.217 RESID 140 (W): H 7.618 7.618 7.997 -0.379 RESID 141 (V): N 119.003 119.003 118.292 0.711 RESID 141 (V): HA 3.788 3.788 3.572 0.216 RESID 141 (V): C 177.600 177.600 177.090 0.510 RESID 141 (V): CA 62.843 62.843 63.907 -1.064 RESID 141 (V): CB 32.438 32.438 30.759 1.679 RESID 141 (V): H 7.715 7.715 7.407 0.308 RESID 142 (K): N 123.396 123.396 118.593 4.803 RESID 142 (K): HA 4.183 4.183 4.237 -0.054 RESID 142 (K): CA 56.610 56.610 56.143 0.467 RESID 142 (K): CB 32.952 32.952 32.328 0.624 RESID 142 (K): H 7.655 7.655 7.672 -0.017 RESID 143 (T): N 114.838 114.838 117.517 -2.679 RESID 143 (T): HA 4.262 4.262 4.368 -0.106 RESID 143 (T): CA 61.601 61.601 62.567 -0.966 RESID 143 (T): CB 69.843 69.843 69.713 0.130 RESID 143 (T): H 7.904 7.904 7.257 0.647 N HA C CA CB H RESID 3 (S): 1.331 ----- 1.401 -2.811 -1.291 -0.498 RESID 4 (S): 0.432 -0.487 -0.686 0.957 -0.786 -0.072 RESID 5 (G): 0.361 ----- 2.214 -1.024 ----- -1.105 RESID 6 (V): -1.469 -0.147 ----- 1.661 -0.737 -0.103 RESID 7 (T): 3.569 -0.104 ----- -0.214 0.590 0.201 RESID 8 (A): -2.493 -0.364 ----- 0.558 -0.765 0.023 RESID 9 (E): 0.344 -0.090 -9.277 0.863 0.358 0.419 RESID 10 (Q): 1.079 -0.367 -0.535 -0.922 -0.159 -0.681 RESID 11 (M): 2.954 -0.222 1.421 0.027 -1.091 0.210 RESID 12 (Q): 2.114 -0.098 0.394 1.076 -2.051 -0.086 RESID 13 (E): 1.373 -0.124 -8.816 1.500 -0.623 -0.524 RESID 14 (F): -0.730 0.692 1.285 -2.378 -0.652 -0.234 RESID 15 (K): 2.332 0.713 -0.425 0.491 0.735 1.187 RESID 16 (Q): -0.600 0.269 -8.224 -0.081 0.139 0.686 RESID 17 (S): -0.465 0.112 -2.074 -0.502 -0.211 -0.151 RESID 18 (F): 4.966 -1.443 -0.211 4.003 1.275 0.228 RESID 19 (D): -6.669 0.334 0.560 -0.241 -0.329 1.099 RESID 20 (A): -0.712 -0.037 -9.237 0.022 -0.386 -0.258 RESID 21 (F): -0.044 -0.349 0.030 1.937 0.182 -0.204 RESID 22 (D): 2.469 -0.583 1.117 -0.467 -5.923 -0.402 RESID 23 (G): 4.294 ----- 0.371 2.366 ----- -1.025 RESID 24 (N): -5.360 -0.155 -0.879 -1.932 -2.984 -1.222 RESID 25 (H): 0.347 -0.115 0.156 -0.494 -0.848 -1.751 RESID 26 (D): -1.890 0.012 ----- -1.575 -0.509 -0.096 RESID 27 (G): 7.483 ----- -0.512 0.351 ----- 1.552 RESID 28 (I): 0.876 0.068 2.646 0.438 2.450 0.325 RESID 29 (L): 5.365 0.674 1.186 -0.494 -4.303 0.331 RESID 30 (D): 3.668 -0.139 -1.987 -0.064 -3.118 0.531 RESID 31 (K): -7.321 -0.672 -8.645 1.272 0.501 -0.528 RESID 32 (L): 1.640 0.104 -1.656 -0.329 0.291 -0.618 RESID 33 (E): 7.607 -0.166 ----- 1.550 2.050 0.769 RESID 34 (F): -4.587 -0.091 -0.119 0.532 -2.139 0.630 RESID 35 (R): 1.942 -0.897 0.761 -0.380 0.016 -1.333 RESID 36 (S): -0.748 -0.376 ----- 0.379 -0.457 -0.445 RESID 37 (C): 1.230 -1.642 ----- -2.628 -1.736 -0.637 RESID 38 (L): -0.980 -0.009 -7.944 0.773 0.073 -0.576 RESID 39 (S): -0.483 -0.445 1.820 0.359 -0.718 0.817 RESID 40 (S): 2.211 0.086 -0.122 0.921 0.379 0.150 RESID 41 (M): -1.389 -0.003 -0.079 0.189 0.785 -0.429 RESID 42 (G): 1.158 ----- 0.326 0.852 ----- 0.198 RESID 43 (L): -2.346 -0.271 -1.419 -0.888 0.284 -0.338 RESID 44 (I): -1.533 -0.226 -0.382 -0.612 2.320 -0.491 RESID 45 (D): -3.628 -0.252 -0.842 1.322 -0.352 -0.113 RESID 46 (I): -0.822 -0.636 0.432 0.732 2.976 -0.520 RESID 47 (D): -2.085 0.050 -0.211 -1.371 -0.700 0.181 RESID 48 (F): 1.656 -0.293 1.273 1.395 0.574 0.052 RESID 49 (T): -5.087 -0.455 -0.040 -0.797 0.970 -0.341 RESID 50 (G): -4.529 ----- ----- -0.394 ----- -1.817 RESID 51 (G): 0.631 ----- ----- -0.078 ----- 0.047 RESID 52 (E): -0.463 -0.124 -1.848 -2.757 1.330 -0.495 RESID 53 (D): 5.962 0.263 -1.737 -3.493 1.933 0.010 RESID 54 (A): 2.714 -0.030 -9.287 0.444 0.207 0.274 RESID 55 (Q): -0.577 0.023 0.682 -0.234 -0.616 -0.010 RESID 56 (Y): -0.296 0.074 -1.179 0.601 -0.677 -0.172 RESID 57 (D): 0.209 -0.572 -0.470 -0.590 -0.206 -0.320 RESID 58 (A): -2.412 -0.056 -9.169 -0.654 -0.693 -0.865 RESID 59 (I): 1.892 -0.092 0.208 0.718 1.146 0.181 RESID 60 (Y): -0.667 -0.522 1.070 1.061 -0.605 -0.371 RESID 61 (N): 3.539 -0.353 1.517 -0.185 -0.580 0.218 RESID 62 (N): 1.969 -0.329 ----- 0.925 -0.504 0.087 RESID 63 (V): 1.007 -0.442 ----- 0.535 -0.745 0.238 RESID 64 (T): -2.455 -0.812 1.752 2.803 -0.399 -0.113 RESID 65 (K): -3.362 -0.707 0.655 2.375 -2.454 -1.993 RESID 66 (G): -0.510 ----- 1.547 -0.088 ----- -0.278 RESID 67 (E): -0.874 -0.224 1.175 1.738 -0.822 -0.653 RESID 68 (N): -0.551 -0.983 -0.576 0.490 -2.363 0.065 RESID 69 (G): -3.730 ----- -1.234 -0.819 ----- -1.589 RESID 70 (V): 3.157 -0.856 0.254 2.247 1.292 0.852 RESID 71 (S): 2.534 0.085 -0.949 0.235 0.104 0.891 RESID 72 (F): 4.756 -0.890 -0.252 1.796 -0.447 0.401 RESID 73 (D): -2.831 -0.360 0.804 1.173 0.895 1.165 RESID 74 (N): -1.203 0.065 -0.087 -0.833 -0.739 -0.401 RESID 75 (Y): 5.015 -0.230 -1.314 0.318 0.548 -0.036 RESID 76 (V): 0.987 -0.889 -1.296 0.505 0.557 0.528 RESID 77 (Q): -2.111 -0.263 -0.751 -0.013 -0.415 -1.004 RESID 78 (Y): -0.868 -0.132 -0.016 -0.137 0.119 -0.141 RESID 79 (M): -2.435 -0.410 -7.834 -0.094 -1.276 -0.549 RESID 80 (K): 1.900 -0.235 0.486 0.401 -0.115 0.197 RESID 81 (E): -0.631 -0.011 0.195 -0.649 -0.329 -0.142 RESID 82 (K): 1.289 -0.654 ----- 0.979 -0.301 0.123 RESID 83 (N): -0.220 0.019 0.965 -0.753 0.997 -0.250 RESID 84 (D): 1.280 0.037 ----- -1.186 0.969 0.143 RESID 85 (E): 2.767 -0.193 ----- 0.119 0.440 0.318 RESID 86 (N): 0.948 -0.258 ----- 0.611 -0.652 0.645 RESID 87 (P): ----- 0.127 ----- -1.601 0.011 ----- RESID 88 (S): -1.469 ----- ----- -0.407 0.487 -0.485 RESID 89 (P): ----- -0.438 1.191 2.686 0.687 ----- RESID 90 (E): -2.132 -0.003 0.395 -0.031 1.226 0.515 RESID 91 (Q): 0.111 -0.019 0.251 -0.523 0.536 -0.475 RESID 92 (L): 1.887 -0.031 -0.652 0.384 0.174 0.205 RESID 93 (N): -0.140 -0.251 0.718 0.568 0.886 0.239 RESID 94 (E): 1.994 -0.293 0.139 1.668 -0.702 0.095 RESID 95 (I): -0.563 -0.050 0.446 1.013 1.760 -0.572 RESID 96 (F): -0.147 0.111 0.037 -1.714 0.097 -0.157 RESID 97 (S): -1.343 -0.121 -0.291 -0.179 0.193 -0.138 RESID 98 (T): -3.476 -0.171 -0.548 -0.869 -0.213 -0.275 RESID 99 (I): -3.081 -0.069 0.894 2.090 1.333 -0.858 RESID 100 (A): 0.612 -0.232 ----- -0.117 1.803 0.337 RESID 101 (A): -0.200 0.228 ----- 1.403 -0.123 -1.030 RESID 102 (G): 5.026 ----- 0.613 0.801 ----- 0.648 RESID 103 (K): -1.337 -0.323 0.480 1.025 -1.037 0.464 RESID 104 (D): -0.346 0.162 -0.987 -1.963 0.357 -0.131 RESID 105 (S): -0.427 0.035 1.142 -0.148 -1.075 -0.007 RESID 106 (I): -5.772 0.312 ----- -0.774 -0.085 0.015 RESID 107 (T): ----- -0.074 ----- -0.046 1.149 ----- RESID 108 (E): 0.507 0.011 ----- 0.328 0.336 0.242 RESID 109 (T): 1.028 -0.047 ----- 0.295 0.230 -0.263 RESID 110 (D): 0.069 -0.272 ----- 0.489 0.319 0.123 RESID 111 (M): -0.767 -0.362 ----- 1.448 1.685 -0.058 RESID 112 (Q): 0.860 -0.038 ----- 0.492 -0.101 0.015 RESID 113 (K): 3.712 -0.039 ----- 0.644 -0.172 0.087 RESID 114 (A): 0.838 0.060 -0.460 0.118 0.610 0.102 RESID 115 (G): 23.865 ----- 0.809 -0.345 ----- 0.219 RESID 116 (M): -0.080 -0.356 -0.836 2.957 1.170 -0.166 RESID 117 (S): -0.032 0.041 -0.846 -1.079 1.178 0.045 RESID 118 (A): -2.545 -0.052 -8.888 0.181 -0.112 0.025 RESID 119 (E): 0.662 -0.184 -9.194 0.939 0.599 -0.190 RESID 120 (Q): 2.353 -0.267 -0.499 1.108 0.412 -0.065 RESID 121 (I): -0.586 -0.077 ----- 0.402 0.323 0.236 RESID 122 (E): 0.972 -0.222 0.562 -0.089 -0.161 -0.355 RESID 123 (Y): 1.147 -0.265 0.693 0.784 -0.874 0.359 RESID 124 (V): 3.177 -0.181 -7.013 0.524 -0.179 -0.416 RESID 125 (K): -0.059 -1.104 ----- 0.914 0.110 -0.116 RESID 126 (A): -2.795 -0.174 -0.157 -0.799 0.615 -0.284 RESID 127 (N): -1.692 0.074 -1.457 0.440 2.103 -0.547 RESID 128 (L): 1.683 -0.370 ----- 1.933 -1.164 -0.117 RESID 129 (P): ----- -0.338 -0.460 0.124 -1.014 ----- RESID 130 (Q): 1.175 0.218 ----- -1.252 1.159 -0.302 RESID 131 (K): 4.885 0.024 0.729 0.044 3.475 0.275 RESID 132 (G): 11.744 ----- ----- ----- ----- 0.315 RESID 133 (D): ----- ----- ----- 0.770 0.471 ----- RESID 134 (G): -6.195 ----- ----- -0.646 ----- -0.410 RESID 135 (Y): ----- -0.337 0.919 0.966 -0.367 ----- RESID 136 (D): -2.735 -0.163 -1.800 -0.836 0.480 -0.358 RESID 137 (Y): -5.836 -0.019 -0.072 -1.257 -0.035 -0.903 RESID 138 (A): 3.171 0.050 ----- 0.998 0.980 -0.477 RESID 139 (A): -3.041 -0.022 ----- -1.721 0.308 -0.087 RESID 140 (W): 0.079 0.044 -8.168 -2.651 0.217 -0.379 RESID 141 (V): 0.711 0.216 0.510 -1.064 1.679 0.308 RESID 142 (K): 4.803 -0.054 ----- 0.467 0.624 -0.017 RESID 143 (T): -2.679 -0.106 ----- -0.966 0.130 0.647 DATA CS_STAT_INFO N RMS: 3.570 ppm Count: 135 Average Difference: -0.376 +/- 3.563 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 145 Average Difference: 0.148 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 3.220 ppm Count: 104 Average Difference: 0.966 +/- 3.087 ppm DATA CS_STAT_INFO CA RMS: 1.231 ppm Count: 141 Average Difference: -0.133 +/- 1.228 ppm DATA CS_STAT_INFO CB RMS: 1.249 ppm Count: 129 Average Difference: -0.017 +/- 1.254 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 135 Average Difference: 0.105 +/- 0.571 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 174.947 3.953 RESID 2 (S): CA 57.200 57.200 60.377 -3.176 RESID 3 (S): N 121.400 121.400 115.721 5.679 RESID 3 (S): C 174.700 174.700 173.188 1.512 RESID 3 (S): CA 54.500 54.500 57.281 -2.781 RESID 3 (S): CB 63.800 63.800 63.746 0.054 RESID 3 (S): H 7.600 7.600 7.812 -0.212 RESID 4 (S): N 118.232 118.232 122.233 -4.001 RESID 4 (S): HA 4.352 4.352 4.627 -0.275 RESID 4 (S): C 175.000 175.000 175.165 -0.165 RESID 4 (S): CA 58.739 58.739 58.129 0.610 RESID 4 (S): CB 63.735 63.735 64.565 -0.830 RESID 4 (S): H 8.245 8.245 8.622 -0.377 RESID 5 (G): N 111.015 111.015 115.211 -4.196 RESID 5 (G): C 175.900 175.900 173.316 2.584 RESID 5 (G): CA 45.178 45.178 45.275 -0.097 RESID 5 (G): H 8.282 8.282 9.013 -0.731 RESID 6 (V): N 119.582 119.582 120.826 -1.244 RESID 6 (V): HA 4.336 4.336 4.384 -0.048 RESID 6 (V): CA 61.360 61.360 59.936 1.424 RESID 6 (V): CB 33.324 33.324 35.216 -1.892 RESID 6 (V): H 7.829 7.829 7.749 0.080 RESID 7 (T): N 118.152 118.152 118.806 -0.654 RESID 7 (T): HA 4.319 4.319 4.503 -0.184 RESID 7 (T): CA 61.162 61.162 60.543 0.619 RESID 7 (T): CB 71.098 71.098 70.480 0.618 RESID 7 (T): H 8.366 8.366 8.555 -0.189 RESID 8 (A): N 124.443 124.443 129.658 -5.215 RESID 8 (A): HA 4.013 4.013 4.147 -0.134 RESID 8 (A): CA 55.321 55.321 54.512 0.809 RESID 8 (A): CB 17.954 17.954 18.544 -0.590 RESID 8 (A): H 8.796 8.796 8.820 -0.024 RESID 9 (E): N 118.606 118.606 118.536 0.070 RESID 9 (E): HA 3.922 3.922 4.044 -0.122 RESID 9 (E): C 169.300 169.300 178.284 -8.984 RESID 9 (E): CA 60.093 60.093 59.740 0.353 RESID 9 (E): CB 28.933 28.933 29.357 -0.424 RESID 9 (E): H 8.646 8.646 8.069 0.578 RESID 10 (Q): N 121.225 121.225 119.458 1.767 RESID 10 (Q): HA 3.693 3.693 4.184 -0.491 RESID 10 (Q): C 177.800 177.800 178.652 -0.852 RESID 10 (Q): CA 58.328 58.328 58.953 -0.625 RESID 10 (Q): CB 28.672 28.672 28.533 0.139 RESID 10 (Q): H 7.685 7.685 7.705 -0.020 RESID 11 (M): N 118.608 118.608 116.581 2.027 RESID 11 (M): HA 4.312 4.312 4.506 -0.194 RESID 11 (M): C 178.800 178.800 177.282 1.518 RESID 11 (M): CA 57.764 57.764 58.597 -0.833 RESID 11 (M): CB 30.911 30.911 32.478 -1.567 RESID 11 (M): H 8.346 8.346 7.969 0.377 RESID 12 (Q): N 118.886 118.886 116.925 1.961 RESID 12 (Q): HA 4.054 4.054 4.174 -0.120 RESID 12 (Q): C 178.500 178.500 177.795 0.705 RESID 12 (Q): CA 58.776 58.776 57.836 0.940 RESID 12 (Q): CB 28.168 28.168 29.448 -1.280 RESID 12 (Q): H 7.737 7.737 7.623 0.114 RESID 13 (E): N 121.503 121.503 121.072 0.431 RESID 13 (E): HA 4.057 4.057 4.104 -0.047 RESID 13 (E): C 170.100 170.100 178.705 -8.605 RESID 13 (E): CA 59.477 59.477 58.642 0.835 RESID 13 (E): CB 29.118 29.118 29.348 -0.230 RESID 13 (E): H 7.614 7.614 7.904 -0.290 RESID 14 (F): N 119.656 119.656 119.484 0.172 RESID 14 (F): HA 5.120 5.120 4.413 0.707 RESID 14 (F): C 178.400 178.400 177.391 1.009 RESID 14 (F): CA 57.878 57.878 60.310 -2.432 RESID 14 (F): CB 37.830 37.830 38.535 -0.705 RESID 14 (F): H 8.661 8.661 8.799 -0.138 RESID 15 (K): N 121.752 121.752 119.633 2.119 RESID 15 (K): HA 4.030 4.030 2.793 1.237 RESID 15 (K): C 177.600 177.600 178.121 -0.521 RESID 15 (K): CA 59.095 59.095 58.161 0.934 RESID 15 (K): CB 32.008 32.008 31.040 0.968 RESID 15 (K): H 8.620 8.620 7.332 1.288 RESID 16 (Q): N 117.648 117.648 118.189 -0.541 RESID 16 (Q): HA 4.132 4.132 3.967 0.165 RESID 16 (Q): C 169.500 169.500 178.685 -9.185 RESID 16 (Q): CA 59.172 59.172 58.139 1.033 RESID 16 (Q): CB 28.548 28.548 28.131 0.416 RESID 16 (Q): H 7.994 7.994 7.659 0.335 RESID 17 (S): N 115.990 115.990 116.532 -0.542 RESID 17 (S): HA 4.353 4.353 4.246 0.107 RESID 17 (S): C 175.100 175.100 176.896 -1.796 RESID 17 (S): CA 61.404 61.404 61.870 -0.466 RESID 17 (S): CB 62.851 62.851 63.069 -0.218 RESID 17 (S): H 8.238 8.238 8.716 -0.478 RESID 18 (F): N 124.236 124.236 119.978 4.258 RESID 18 (F): HA 3.626 3.626 4.754 -1.128 RESID 18 (F): C 177.400 177.400 177.382 0.018 RESID 18 (F): CA 62.408 62.408 59.033 3.375 RESID 18 (F): CB 40.164 40.164 38.436 1.728 RESID 18 (F): H 8.605 8.605 7.978 0.627 RESID 19 (D): N 116.393 116.393 122.660 -6.267 RESID 19 (D): HA 4.297 4.297 4.308 -0.011 RESID 19 (D): C 178.900 178.900 178.967 -0.067 RESID 19 (D): CA 57.151 57.151 57.796 -0.645 RESID 19 (D): CB 40.100 40.100 40.016 0.084 RESID 19 (D): H 8.539 8.539 7.979 0.560 RESID 20 (A): N 121.291 121.291 122.126 -0.835 RESID 20 (A): HA 3.865 3.865 3.926 -0.061 RESID 20 (A): C 169.300 169.300 178.420 -9.120 RESID 20 (A): CA 54.443 54.443 54.545 -0.102 RESID 20 (A): CB 17.830 17.830 18.340 -0.510 RESID 20 (A): H 7.600 7.600 7.921 -0.321 RESID 21 (F): N 114.007 114.007 112.994 1.013 RESID 21 (F): HA 4.287 4.287 4.687 -0.400 RESID 21 (F): C 175.000 175.000 174.762 0.238 RESID 21 (F): CA 59.469 59.469 56.558 2.911 RESID 21 (F): CB 39.508 39.508 39.160 0.348 RESID 21 (F): H 7.308 7.308 7.881 -0.573 RESID 22 (D): N 122.514 122.514 119.904 2.610 RESID 22 (D): HA 4.402 4.402 4.999 -0.597 RESID 22 (D): C 177.500 177.500 176.020 1.480 RESID 22 (D): CA 52.146 52.146 52.932 -0.786 RESID 22 (D): CB 38.170 38.170 44.112 -5.942 RESID 22 (D): H 7.356 7.356 7.500 -0.144 RESID 23 (G): N 111.760 111.760 110.032 1.728 RESID 23 (G): C 174.300 174.300 174.614 -0.314 RESID 23 (G): CA 47.327 47.327 45.578 1.749 RESID 23 (G): H 7.578 7.578 8.535 -0.957 RESID 24 (N): N 113.459 113.459 118.846 -5.387 RESID 24 (N): HA 4.578 4.578 4.702 -0.124 RESID 24 (N): C 175.100 175.100 176.013 -0.913 RESID 24 (N): CA 50.900 50.900 53.044 -2.143 RESID 24 (N): CB 36.737 36.737 39.218 -2.481 RESID 24 (N): H 7.506 7.506 8.073 -0.567 RESID 25 (H): N 115.226 115.226 117.449 -2.223 RESID 25 (H): HA 4.194 4.194 4.424 -0.230 RESID 25 (H): C 174.100 174.100 174.190 -0.090 RESID 25 (H): CA 56.193 56.193 57.668 -1.475 RESID 25 (H): CB 26.312 26.312 28.242 -1.930 RESID 25 (H): H 7.567 7.567 9.309 -1.742 RESID 26 (D): N 118.449 118.449 119.086 -0.637 RESID 26 (D): HA 4.650 4.650 4.501 0.149 RESID 26 (D): CA 53.145 53.145 55.401 -2.256 RESID 26 (D): CB 40.831 40.831 41.551 -0.720 RESID 26 (D): H 8.209 8.209 8.516 -0.307 RESID 27 (G): N 113.412 113.412 105.783 7.629 RESID 27 (G): C 172.600 172.600 173.248 -0.648 RESID 27 (G): CA 45.746 45.746 45.088 0.658 RESID 27 (G): H 10.418 10.418 8.723 1.695 RESID 28 (I): N 117.354 117.354 115.267 2.087 RESID 28 (I): HA 4.773 4.773 4.760 0.013 RESID 28 (I): C 175.500 175.500 172.893 2.607 RESID 28 (I): CA 58.674 58.674 58.923 -0.249 RESID 28 (I): CB 42.992 42.992 41.392 1.600 RESID 28 (I): H 7.656 7.656 7.069 0.587 RESID 29 (L): N 126.371 126.371 120.505 5.866 RESID 29 (L): HA 5.405 5.405 4.715 0.690 RESID 29 (L): C 176.000 176.000 174.772 1.228 RESID 29 (L): CA 52.435 52.435 52.842 -0.407 RESID 29 (L): CB 41.776 41.776 46.633 -4.857 RESID 29 (L): H 8.920 8.920 8.479 0.441 RESID 30 (D): N 125.973 125.973 123.175 2.798 RESID 30 (D): HA 4.658 4.658 4.865 -0.207 RESID 30 (D): C 174.700 174.700 176.729 -2.029 RESID 30 (D): CA 52.633 52.633 53.253 -0.620 RESID 30 (D): CB 40.606 40.606 43.627 -3.021 RESID 30 (D): H 9.230 9.230 8.988 0.242 RESID 31 (K): N 116.128 116.128 122.404 -6.276 RESID 31 (K): HA 3.583 3.583 3.802 -0.219 RESID 31 (K): C 170.100 170.100 178.412 -8.312 RESID 31 (K): CA 60.769 60.769 59.424 1.345 RESID 31 (K): CB 33.070 33.070 32.325 0.744 RESID 31 (K): H 8.140 8.140 8.568 -0.428 RESID 32 (L): N 120.781 120.781 117.055 3.726 RESID 32 (L): HA 4.126 4.126 3.966 0.160 RESID 32 (L): C 177.500 177.500 178.636 -1.136 RESID 32 (L): CA 57.668 57.668 57.458 0.210 RESID 32 (L): CB 41.405 41.405 41.922 -0.517 RESID 32 (L): H 8.005 8.005 8.766 -0.761 RESID 33 (E): N 124.356 124.356 119.387 4.969 RESID 33 (E): HA 4.113 4.113 4.048 0.065 RESID 33 (E): CA 59.037 59.037 59.266 -0.229 RESID 33 (E): CB 31.189 31.189 29.550 1.639 RESID 33 (E): H 8.790 8.790 7.823 0.967 RESID 34 (F): N 118.327 118.327 121.266 -2.939 RESID 34 (F): HA 4.300 4.300 4.458 -0.158 RESID 34 (F): C 176.500 176.500 177.046 -0.546 RESID 34 (F): CA 59.766 59.766 58.718 1.048 RESID 34 (F): CB 36.975 36.975 39.375 -2.400 RESID 34 (F): H 9.487 9.487 8.794 0.693 RESID 35 (R): N 121.806 121.806 119.498 2.308 RESID 35 (R): HA 3.118 3.118 3.167 -0.049 RESID 35 (R): C 178.700 178.700 177.856 0.844 RESID 35 (R): CA 59.739 59.739 59.580 0.159 RESID 35 (R): CB 29.600 29.600 29.143 0.457 RESID 35 (R): H 7.099 7.099 8.256 -1.157 RESID 36 (S): N 115.789 115.789 115.300 0.489 RESID 36 (S): HA 3.957 3.957 4.393 -0.436 RESID 36 (S): CA 61.673 61.673 61.411 0.262 RESID 36 (S): CB 62.650 62.650 62.996 -0.346 RESID 36 (S): H 7.690 7.690 8.079 -0.389 RESID 37 (C): N 123.683 123.683 121.918 1.765 RESID 37 (C): HA 2.067 2.067 3.893 -1.826 RESID 37 (C): CA 61.148 61.148 63.096 -1.948 RESID 37 (C): CB 26.027 26.027 26.404 -0.377 RESID 37 (C): H 7.528 7.528 8.093 -0.565 RESID 38 (L): N 117.642 117.642 118.941 -1.299 RESID 38 (L): HA 3.701 3.701 3.742 -0.041 RESID 38 (L): C 170.300 170.300 178.667 -8.367 RESID 38 (L): CA 58.198 58.198 57.810 0.388 RESID 38 (L): CB 41.143 41.143 40.861 0.282 RESID 38 (L): H 7.901 7.901 8.240 -0.339 RESID 39 (S): N 115.268 115.268 115.406 -0.138 RESID 39 (S): HA 4.118 4.118 4.472 -0.354 RESID 39 (S): C 178.300 178.300 177.281 1.019 RESID 39 (S): CA 61.488 61.488 61.101 0.387 RESID 39 (S): CB 62.551 62.551 63.072 -0.521 RESID 39 (S): H 8.344 8.344 7.669 0.675 RESID 40 (S): N 119.842 119.842 118.801 1.041 RESID 40 (S): HA 4.253 4.253 4.221 0.032 RESID 40 (S): C 175.800 175.800 175.709 0.091 RESID 40 (S): CA 61.687 61.687 60.972 0.715 RESID 40 (S): CB 63.050 63.050 62.812 0.238 RESID 40 (S): H 7.900 7.900 7.868 0.032 RESID 41 (M): N 117.799 117.799 119.363 -1.564 RESID 41 (M): HA 4.427 4.427 4.340 0.087 RESID 41 (M): C 176.200 176.200 176.347 -0.147 RESID 41 (M): CA 56.154 56.154 55.789 0.365 RESID 41 (M): CB 34.320 34.320 33.380 0.940 RESID 41 (M): H 7.364 7.364 7.726 -0.362 RESID 42 (G): N 107.942 107.942 107.103 0.839 RESID 42 (G): C 175.100 175.100 174.323 0.777 RESID 42 (G): CA 46.107 46.107 45.490 0.617 RESID 42 (G): H 7.741 7.741 7.719 0.022 RESID 43 (L): N 118.548 118.548 120.171 -1.623 RESID 43 (L): HA 4.192 4.192 4.600 -0.408 RESID 43 (L): C 176.200 176.200 177.608 -1.408 RESID 43 (L): CA 55.772 55.772 55.990 -0.218 RESID 43 (L): CB 43.192 43.192 43.206 -0.014 RESID 43 (L): H 7.721 7.721 8.017 -0.296 RESID 44 (I): N 112.479 112.479 114.588 -2.109 RESID 44 (I): HA 4.327 4.327 4.384 -0.057 RESID 44 (I): C 174.200 174.200 174.361 -0.161 RESID 44 (I): CA 58.969 58.969 61.338 -2.369 RESID 44 (I): CB 41.218 41.218 38.696 2.522 RESID 44 (I): H 7.024 7.024 7.721 -0.697 RESID 45 (D): N 123.389 123.389 127.482 -4.093 RESID 45 (D): HA 4.513 4.513 4.836 -0.323 RESID 45 (D): C 176.000 176.000 176.134 -0.134 RESID 45 (D): CA 54.284 54.284 52.670 1.614 RESID 45 (D): CB 41.201 41.201 45.013 -3.812 RESID 45 (D): H 8.424 8.424 8.773 -0.349 RESID 46 (I): N 121.098 121.098 119.778 1.320 RESID 46 (I): HA 3.875 3.875 4.042 -0.167 RESID 46 (I): C 175.500 175.500 176.648 -1.148 RESID 46 (I): CA 61.644 61.644 62.660 -1.016 RESID 46 (I): CB 38.912 38.912 36.531 2.381 RESID 46 (I): H 7.972 7.972 8.569 -0.597 RESID 47 (D): N 123.479 123.479 120.212 3.267 RESID 47 (D): HA 4.530 4.530 4.386 0.144 RESID 47 (D): C 176.000 176.000 176.364 -0.364 RESID 47 (D): CA 53.801 53.801 56.169 -2.368 RESID 47 (D): CB 41.216 41.216 41.044 0.173 RESID 47 (D): H 8.138 8.138 7.924 0.214 RESID 48 (F): N 122.260 122.260 118.767 3.493 RESID 48 (F): HA 4.534 4.534 4.572 -0.038 RESID 48 (F): C 176.400 176.400 175.812 0.588 RESID 48 (F): CA 58.067 58.067 58.056 0.011 RESID 48 (F): CB 39.188 39.188 39.426 -0.238 RESID 48 (F): H 8.174 8.174 7.699 0.475 RESID 49 (T): N 115.040 115.040 119.960 -4.920 RESID 49 (T): HA 4.188 4.188 4.240 -0.052 RESID 49 (T): C 175.500 175.500 174.621 0.879 RESID 49 (T): CA 62.578 62.578 63.396 -0.818 RESID 49 (T): CB 69.866 69.866 67.875 1.991 RESID 49 (T): H 8.251 8.251 8.500 -0.249 RESID 50 (G): N 111.084 111.084 113.849 -2.765 RESID 50 (G): CA 45.502 45.502 45.687 -0.185 RESID 50 (G): H 7.848 7.848 7.661 0.187 RESID 51 (G): N 109.185 109.185 105.219 3.966 RESID 51 (G): CA 45.027 45.027 46.325 -1.298 RESID 51 (G): H 8.053 8.053 8.385 -0.332 RESID 52 (E): N 121.293 121.293 118.499 2.794 RESID 52 (E): HA 4.180 4.180 4.606 -0.426 RESID 52 (E): C 176.300 176.300 176.887 -0.587 RESID 52 (E): CA 56.886 56.886 57.145 -0.259 RESID 52 (E): CB 30.180 30.180 29.268 0.912 RESID 52 (E): H 8.283 8.283 8.204 0.079 RESID 53 (D): N 123.950 123.950 120.807 3.143 RESID 53 (D): HA 4.619 4.619 4.225 0.394 RESID 53 (D): C 176.200 176.200 177.475 -1.275 RESID 53 (D): CA 54.205 54.205 56.839 -2.634 RESID 53 (D): CB 41.734 41.734 39.846 1.888 RESID 53 (D): H 8.653 8.653 8.486 0.167 RESID 54 (A): N 125.053 125.053 120.801 4.252 RESID 54 (A): HA 4.090 4.090 3.887 0.203 RESID 54 (A): C 170.500 170.500 179.952 -9.452 RESID 54 (A): CA 55.025 55.025 54.730 0.295 RESID 54 (A): CB 18.681 18.681 18.074 0.607 RESID 54 (A): H 8.274 8.274 8.356 -0.082 RESID 55 (Q): N 119.004 119.004 118.471 0.533 RESID 55 (Q): HA 4.059 4.059 4.008 0.051 RESID 55 (Q): C 178.700 178.700 177.727 0.973 RESID 55 (Q): CA 58.824 58.824 58.800 0.024 RESID 55 (Q): CB 28.216 28.216 28.468 -0.252 RESID 55 (Q): H 8.223 8.223 8.234 -0.011 RESID 56 (Y): N 120.546 120.546 115.079 5.467 RESID 56 (Y): HA 4.151 4.151 4.152 -0.001 RESID 56 (Y): C 176.600 176.600 176.835 -0.235 RESID 56 (Y): CA 60.802 60.802 58.765 2.037 RESID 56 (Y): CB 37.560 37.560 38.281 -0.721 RESID 56 (Y): H 8.210 8.210 7.409 0.801 RESID 57 (D): N 119.988 119.988 121.696 -1.708 RESID 57 (D): HA 3.835 3.835 4.000 -0.165 RESID 57 (D): C 178.100 178.100 177.999 0.101 RESID 57 (D): CA 58.013 58.013 58.295 -0.282 RESID 57 (D): CB 40.070 40.070 40.265 -0.195 RESID 57 (D): H 8.399 8.399 7.921 0.478 RESID 58 (A): N 120.051 120.051 120.752 -0.701 RESID 58 (A): HA 4.055 4.055 4.124 -0.069 RESID 58 (A): C 170.300 170.300 178.884 -8.584 RESID 58 (A): CA 55.069 55.069 54.499 0.570 RESID 58 (A): CB 17.960 17.960 18.656 -0.696 RESID 58 (A): H 7.311 7.311 7.698 -0.387 RESID 59 (I): N 120.713 120.713 117.277 3.436 RESID 59 (I): HA 3.673 3.673 3.865 -0.192 RESID 59 (I): C 177.900 177.900 177.250 0.650 RESID 59 (I): CA 65.433 65.433 64.049 1.384 RESID 59 (I): CB 38.891 38.891 38.469 0.422 RESID 59 (I): H 7.491 7.491 7.435 0.056 RESID 60 (Y): N 120.054 120.054 120.902 -0.848 RESID 60 (Y): HA 3.616 3.616 3.934 -0.318 RESID 60 (Y): C 178.300 178.300 177.161 1.139 RESID 60 (Y): CA 62.789 62.789 62.352 0.437 RESID 60 (Y): CB 37.908 37.908 38.684 -0.776 RESID 60 (Y): H 8.579 8.579 8.838 -0.259 RESID 61 (N): N 118.196 118.196 117.186 1.010 RESID 61 (N): HA 4.069 4.069 4.287 -0.218 RESID 61 (N): C 177.400 177.400 176.664 0.736 RESID 61 (N): CA 56.137 56.137 55.721 0.416 RESID 61 (N): CB 37.892 37.892 38.628 -0.736 RESID 61 (N): H 8.423 8.423 8.517 -0.094 RESID 62 (N): N 119.601 119.601 118.120 1.481 RESID 62 (N): HA 4.386 4.386 4.499 -0.113 RESID 62 (N): CA 55.792 55.792 55.487 0.305 RESID 62 (N): CB 38.785 38.785 38.265 0.520 RESID 62 (N): H 7.842 7.842 7.490 0.352 RESID 63 (V): N 119.736 119.736 119.117 0.619 RESID 63 (V): HA 3.578 3.578 3.830 -0.252 RESID 63 (V): CA 65.435 65.435 64.477 0.958 RESID 63 (V): CB 31.940 31.940 31.973 -0.033 RESID 63 (V): H 8.236 8.236 7.906 0.330 RESID 64 (T): N 106.873 106.873 112.095 -5.222 RESID 64 (T): HA 3.741 3.741 4.349 -0.608 RESID 64 (T): C 176.700 176.700 174.432 2.268 RESID 64 (T): CA 63.553 63.553 61.535 2.018 RESID 64 (T): CB 69.964 69.964 70.027 -0.063 RESID 64 (T): H 7.489 7.489 7.747 -0.258 RESID 65 (K): N 117.048 117.048 124.701 -7.653 RESID 65 (K): HA 3.834 3.834 4.475 -0.641 RESID 65 (K): C 176.900 176.900 177.193 -0.293 RESID 65 (K): CA 57.080 57.080 57.297 -0.217 RESID 65 (K): CB 30.114 30.114 32.969 -2.855 RESID 65 (K): H 7.486 7.486 9.294 -1.808 RESID 66 (G): N 105.864 105.864 105.489 0.375 RESID 66 (G): C 175.300 175.300 173.185 2.115 RESID 66 (G): CA 45.113 45.113 45.321 -0.208 RESID 66 (G): H 7.916 7.916 8.164 -0.248 RESID 67 (E): N 120.432 120.432 118.725 1.707 RESID 67 (E): HA 4.199 4.199 4.459 -0.260 RESID 67 (E): C 175.900 175.900 174.828 1.072 RESID 67 (E): CA 56.148 56.148 54.354 1.794 RESID 67 (E): CB 30.096 30.096 31.510 -1.414 RESID 67 (E): H 7.497 7.497 7.862 -0.365 RESID 68 (N): N 119.053 119.053 118.103 0.950 RESID 68 (N): HA 4.684 4.684 4.979 -0.295 RESID 68 (N): C 174.600 174.600 174.774 -0.174 RESID 68 (N): CA 53.020 53.020 53.183 -0.163 RESID 68 (N): CB 37.355 37.355 39.947 -2.592 RESID 68 (N): H 8.575 8.575 8.151 0.424 RESID 69 (G): N 110.097 110.097 112.858 -2.761 RESID 69 (G): C 171.800 171.800 172.907 -1.107 RESID 69 (G): CA 43.903 43.903 44.714 -0.811 RESID 69 (G): H 7.195 7.195 8.712 -1.517 RESID 70 (V): N 121.816 121.816 119.047 2.769 RESID 70 (V): HA 3.542 3.542 4.342 -0.800 RESID 70 (V): C 175.200 175.200 174.838 0.362 RESID 70 (V): CA 62.807 62.807 60.609 2.198 RESID 70 (V): CB 32.625 32.625 31.084 1.541 RESID 70 (V): H 9.166 9.166 8.539 0.627 RESID 71 (S): N 124.469 124.469 122.350 2.119 RESID 71 (S): HA 4.719 4.719 4.623 0.096 RESID 71 (S): C 174.700 174.700 175.705 -1.005 RESID 71 (S): CA 56.645 56.645 56.624 0.021 RESID 71 (S): CB 65.072 65.072 65.666 -0.594 RESID 71 (S): H 8.748 8.748 7.729 1.019 RESID 72 (F): N 123.011 123.011 117.529 5.482 RESID 72 (F): HA 3.637 3.637 4.412 -0.775 RESID 72 (F): C 176.800 176.800 176.638 0.162 RESID 72 (F): CA 61.722 61.722 59.762 1.960 RESID 72 (F): CB 38.009 38.009 38.399 -0.390 RESID 72 (F): H 9.167 9.167 8.777 0.390 RESID 73 (D): N 116.787 116.787 120.940 -4.153 RESID 73 (D): HA 3.941 3.941 4.441 -0.500 RESID 73 (D): C 178.900 178.900 178.053 0.847 RESID 73 (D): CA 57.564 57.564 56.174 1.390 RESID 73 (D): CB 40.400 40.400 41.219 -0.819 RESID 73 (D): H 8.256 8.256 7.083 1.173 RESID 74 (N): N 119.445 119.445 119.240 0.205 RESID 74 (N): HA 4.452 4.452 4.273 0.179 RESID 74 (N): C 177.600 177.600 177.653 -0.053 RESID 74 (N): CA 55.282 55.282 56.682 -1.400 RESID 74 (N): CB 37.071 37.071 38.408 -1.337 RESID 74 (N): H 7.566 7.566 7.439 0.127 RESID 75 (Y): N 125.730 125.730 120.743 4.987 RESID 75 (Y): HA 3.835 3.835 4.035 -0.200 RESID 75 (Y): C 176.200 176.200 177.463 -1.263 RESID 75 (Y): CA 62.040 62.040 61.405 0.635 RESID 75 (Y): CB 38.956 38.956 38.351 0.605 RESID 75 (Y): H 8.566 8.566 8.239 0.327 RESID 76 (V): N 119.563 119.563 118.619 0.944 RESID 76 (V): HA 2.514 2.514 3.395 -0.881 RESID 76 (V): C 177.100 177.100 178.591 -1.491 RESID 76 (V): CA 66.698 66.698 66.558 0.140 RESID 76 (V): CB 31.477 31.477 30.714 0.763 RESID 76 (V): H 8.183 8.183 7.562 0.621 RESID 77 (Q): N 116.604 116.604 118.211 -1.607 RESID 77 (Q): HA 3.666 3.666 4.033 -0.367 RESID 77 (Q): C 177.700 177.700 178.453 -0.753 RESID 77 (Q): CA 58.942 58.942 58.442 0.500 RESID 77 (Q): CB 28.026 28.026 28.089 -0.063 RESID 77 (Q): H 7.252 7.252 8.552 -1.300 RESID 78 (Y): N 119.637 119.637 121.186 -1.549 RESID 78 (Y): HA 4.089 4.089 4.277 -0.188 RESID 78 (Y): C 177.300 177.300 177.296 0.004 RESID 78 (Y): CA 61.104 61.104 60.751 0.353 RESID 78 (Y): CB 38.676 38.676 38.423 0.253 RESID 78 (Y): H 7.546 7.546 7.726 -0.180 RESID 79 (M): N 117.108 117.108 119.399 -2.291 RESID 79 (M): HA 3.733 3.733 3.747 -0.014 RESID 79 (M): C 169.500 169.500 177.715 -8.215 RESID 79 (M): CA 55.881 55.881 56.986 -1.105 RESID 79 (M): CB 31.061 31.061 32.453 -1.391 RESID 79 (M): H 8.167 8.167 8.700 -0.533 RESID 80 (K): N 120.568 120.568 118.703 1.865 RESID 80 (K): HA 3.958 3.958 4.713 -0.755 RESID 80 (K): C 178.100 178.100 178.092 0.008 RESID 80 (K): CA 58.844 58.844 56.987 1.857 RESID 80 (K): CB 32.027 32.027 31.913 0.114 RESID 80 (K): H 8.287 8.287 8.261 0.026 RESID 81 (E): N 119.434 119.434 120.488 -1.054 RESID 81 (E): HA 3.987 3.987 4.102 -0.115 RESID 81 (E): C 178.400 178.400 178.359 0.041 RESID 81 (E): CA 58.205 58.205 59.153 -0.948 RESID 81 (E): CB 29.297 29.297 29.759 -0.462 RESID 81 (E): H 7.466 7.466 7.568 -0.102 RESID 82 (K): N 119.075 119.075 119.782 -0.707 RESID 82 (K): HA 3.944 3.944 4.432 -0.488 RESID 82 (K): CA 56.567 56.567 57.791 -1.224 RESID 82 (K): CB 31.055 31.055 32.272 -1.217 RESID 82 (K): H 7.665 7.665 8.082 -0.417 RESID 83 (N): N 118.984 118.984 114.990 3.994 RESID 83 (N): HA 4.533 4.533 4.693 -0.160 RESID 83 (N): C 177.400 177.400 176.076 1.324 RESID 83 (N): CA 54.286 54.286 54.185 0.101 RESID 83 (N): CB 39.094 39.094 38.686 0.408 RESID 83 (N): H 7.873 7.873 8.080 -0.207 RESID 84 (D): N 121.016 121.016 120.608 0.408 RESID 84 (D): HA 4.482 4.482 4.656 -0.174 RESID 84 (D): CA 54.956 54.956 55.367 -0.411 RESID 84 (D): CB 40.994 40.994 41.582 -0.588 RESID 84 (D): H 7.934 7.934 7.744 0.190 RESID 85 (E): N 120.466 120.466 117.679 2.787 RESID 85 (E): HA 4.107 4.107 4.245 -0.138 RESID 85 (E): CA 56.722 56.722 56.746 -0.024 RESID 85 (E): CB 30.231 30.231 29.364 0.867 RESID 85 (E): H 7.866 7.866 7.868 -0.002 RESID 86 (N): N 120.117 120.117 119.220 0.897 RESID 86 (N): HA 4.752 4.752 5.105 -0.353 RESID 86 (N): CA 51.239 51.239 51.555 -0.316 RESID 86 (N): CB 38.680 38.680 38.683 -0.003 RESID 86 (N): H 8.025 8.025 7.686 0.339 RESID 87 (P): HA 4.358 4.358 4.439 -0.081 RESID 87 (P): CA 62.726 62.726 63.719 -0.993 RESID 87 (P): CB 31.865 31.865 32.233 -0.368 RESID 88 (S): N 117.728 117.728 117.503 0.225 RESID 88 (S): CA 56.104 56.104 56.125 -0.021 RESID 88 (S): CB 63.529 63.529 63.186 0.343 RESID 88 (S): H 8.127 8.127 8.817 -0.690 RESID 89 (P): HA 4.118 4.118 4.805 -0.687 RESID 89 (P): C 178.100 178.100 177.113 0.987 RESID 89 (P): CA 65.267 65.267 62.877 2.390 RESID 89 (P): CB 31.768 31.768 31.794 -0.026 RESID 90 (E): N 118.598 118.598 120.932 -2.334 RESID 90 (E): HA 4.013 4.013 4.060 -0.047 RESID 90 (E): C 178.500 178.500 178.494 0.006 RESID 90 (E): CA 59.204 59.204 59.521 -0.317 RESID 90 (E): CB 29.188 29.188 27.983 1.205 RESID 90 (E): H 8.457 8.457 8.926 -0.469 RESID 91 (Q): N 120.629 120.629 120.419 0.210 RESID 91 (Q): HA 4.060 4.060 4.385 -0.325 RESID 91 (Q): C 178.200 178.200 177.849 0.351 RESID 91 (Q): CA 57.928 57.928 58.517 -0.589 RESID 91 (Q): CB 28.938 28.938 28.427 0.511 RESID 91 (Q): H 7.823 7.823 8.451 -0.628 RESID 92 (L): N 120.262 120.262 117.338 2.924 RESID 92 (L): HA 3.701 3.701 4.183 -0.482 RESID 92 (L): C 177.700 177.700 179.105 -1.405 RESID 92 (L): CA 57.184 57.184 57.554 -0.370 RESID 92 (L): CB 41.137 41.137 41.694 -0.557 RESID 92 (L): H 7.962 7.962 7.936 0.026 RESID 93 (N): N 117.378 117.378 116.943 0.435 RESID 93 (N): HA 4.401 4.401 4.842 -0.441 RESID 93 (N): C 177.600 177.600 176.766 0.834 RESID 93 (N): CA 56.630 56.630 55.808 0.822 RESID 93 (N): CB 38.732 38.732 38.787 -0.055 RESID 93 (N): H 8.258 8.258 8.372 -0.114 RESID 94 (E): N 120.196 120.196 120.873 -0.677 RESID 94 (E): HA 4.032 4.032 4.206 -0.174 RESID 94 (E): C 178.800 178.800 179.458 -0.658 RESID 94 (E): CA 59.097 59.097 59.257 -0.160 RESID 94 (E): CB 29.446 29.446 29.933 -0.487 RESID 94 (E): H 7.732 7.732 7.814 -0.082 RESID 95 (I): N 120.690 120.690 120.180 0.510 RESID 95 (I): HA 3.746 3.746 3.753 -0.007 RESID 95 (I): C 178.500 178.500 177.931 0.569 RESID 95 (I): CA 64.361 64.361 62.722 1.639 RESID 95 (I): CB 38.351 38.351 36.821 1.530 RESID 95 (I): H 7.655 7.655 7.544 0.111 RESID 96 (F): N 119.593 119.593 117.181 2.412 RESID 96 (F): HA 4.208 4.208 4.113 0.095 RESID 96 (F): C 177.500 177.500 177.314 0.186 RESID 96 (F): CA 58.841 58.841 60.236 -1.395 RESID 96 (F): CB 37.592 37.592 37.696 -0.103 RESID 96 (F): H 8.372 8.372 7.802 0.570 RESID 97 (S): N 113.979 113.979 114.109 -0.130 RESID 97 (S): HA 4.131 4.131 4.324 -0.193 RESID 97 (S): C 175.900 175.900 175.109 0.791 RESID 97 (S): CA 61.348 61.348 60.139 1.208 RESID 97 (S): CB 63.133 63.133 63.283 -0.150 RESID 97 (S): H 8.066 8.066 7.893 0.173 RESID 98 (T): N 114.590 114.590 116.266 -1.676 RESID 98 (T): HA 4.218 4.218 4.193 0.025 RESID 98 (T): C 176.000 176.000 175.585 0.415 RESID 98 (T): CA 64.178 64.178 65.392 -1.214 RESID 98 (T): CB 69.359 69.359 69.390 -0.031 RESID 98 (T): H 7.558 7.558 7.540 0.018 RESID 99 (I): N 119.971 119.971 120.051 -0.080 RESID 99 (I): HA 4.022 4.022 3.998 0.024 RESID 99 (I): C 176.200 176.200 176.559 -0.359 RESID 99 (I): CA 62.832 62.832 63.940 -1.108 RESID 99 (I): CB 38.723 38.723 38.074 0.649 RESID 99 (I): H 7.710 7.710 8.057 -0.347 RESID 100 (A): N 124.270 124.270 122.460 1.810 RESID 100 (A): HA 4.118 4.118 4.192 -0.074 RESID 100 (A): CA 52.661 52.661 51.014 1.647 RESID 100 (A): CB 18.923 18.923 18.053 0.870 RESID 100 (A): H 8.022 8.022 7.382 0.640 RESID 101 (A): N 121.274 121.274 121.908 -0.634 RESID 101 (A): HA 4.109 4.109 4.100 0.009 RESID 101 (A): CA 53.408 53.408 52.898 0.510 RESID 101 (A): CB 18.232 18.232 17.281 0.951 RESID 101 (A): H 7.453 7.453 7.828 -0.375 RESID 102 (G): N 108.895 108.895 112.507 -3.612 RESID 102 (G): C 174.400 174.400 174.005 0.395 RESID 102 (G): CA 45.494 45.494 44.756 0.738 RESID 102 (G): H 8.505 8.505 8.575 -0.070 RESID 103 (K): N 120.273 120.273 120.917 -0.644 RESID 103 (K): HA 4.492 4.492 4.644 -0.152 RESID 103 (K): C 176.400 176.400 175.698 0.702 RESID 103 (K): CA 55.928 55.928 54.997 0.931 RESID 103 (K): CB 33.927 33.927 33.581 0.346 RESID 103 (K): H 7.840 7.840 7.898 -0.058 RESID 104 (D): N 120.706 120.706 120.861 -0.155 RESID 104 (D): HA 4.499 4.499 4.645 -0.146 RESID 104 (D): C 175.300 175.300 176.002 -0.702 RESID 104 (D): CA 54.989 54.989 56.033 -1.044 RESID 104 (D): CB 41.292 41.292 42.160 -0.869 RESID 104 (D): H 8.533 8.533 8.627 -0.094 RESID 105 (S): N 111.957 111.957 112.574 -0.617 RESID 105 (S): HA 4.798 4.798 4.918 -0.120 RESID 105 (S): C 174.400 174.400 173.030 1.370 RESID 105 (S): CA 57.085 57.085 57.409 -0.324 RESID 105 (S): CB 64.825 64.825 66.799 -1.974 RESID 105 (S): H 7.593 7.593 7.656 -0.063 RESID 106 (I): N 117.998 117.998 119.145 -1.147 RESID 106 (I): HA 4.881 4.881 4.650 0.231 RESID 106 (I): CA 58.828 58.828 59.310 -0.482 RESID 106 (I): CB 41.368 41.368 41.635 -0.267 RESID 106 (I): H 8.603 8.603 8.123 0.480 RESID 107 (T): HA 4.861 4.861 4.953 -0.092 RESID 107 (T): CA 59.889 59.889 59.376 0.513 RESID 107 (T): CB 72.297 72.297 71.960 0.337 RESID 108 (E): N 122.308 122.308 122.022 0.286 RESID 108 (E): HA 3.977 3.977 4.113 -0.136 RESID 108 (E): CA 60.890 60.890 60.581 0.308 RESID 108 (E): CB 29.526 29.526 29.304 0.222 RESID 108 (E): H 9.466 9.466 8.473 0.993 RESID 109 (T): N 115.054 115.054 113.066 1.988 RESID 109 (T): HA 3.996 3.996 4.072 -0.076 RESID 109 (T): CA 66.447 66.447 65.760 0.687 RESID 109 (T): CB 68.440 68.440 68.697 -0.257 RESID 109 (T): H 8.056 8.056 8.104 -0.048 RESID 110 (D): N 122.782 122.782 121.985 0.797 RESID 110 (D): HA 4.239 4.239 4.573 -0.334 RESID 110 (D): CA 57.660 57.660 56.419 1.241 RESID 110 (D): CB 41.009 41.009 41.242 -0.233 RESID 110 (D): H 7.724 7.724 7.728 -0.004 RESID 111 (M): N 118.815 118.815 115.279 3.536 RESID 111 (M): HA 3.697 3.697 4.602 -0.905 RESID 111 (M): CA 60.349 60.349 56.708 3.642 RESID 111 (M): CB 34.330 34.330 32.717 1.613 RESID 111 (M): H 7.838 7.838 7.911 -0.073 RESID 112 (Q): N 119.936 119.936 120.889 -0.953 RESID 112 (Q): HA 4.003 4.003 4.173 -0.170 RESID 112 (Q): CA 58.941 58.941 58.321 0.620 RESID 112 (Q): CB 28.308 28.308 27.987 0.321 RESID 112 (Q): H 8.306 8.306 8.483 -0.177 RESID 113 (K): N 122.060 122.060 119.448 2.612 RESID 113 (K): HA 3.978 3.978 4.053 -0.074 RESID 113 (K): CA 58.991 58.991 57.908 1.083 RESID 113 (K): CB 32.169 32.169 32.135 0.034 RESID 113 (K): H 8.372 8.372 7.679 0.693 RESID 114 (A): N 119.673 119.673 122.995 -3.322 RESID 114 (A): HA 4.253 4.253 4.373 -0.120 RESID 114 (A): C 177.400 177.400 177.588 -0.188 RESID 114 (A): CA 52.116 52.116 50.713 1.403 RESID 114 (A): CB 19.202 19.202 17.609 1.593 RESID 114 (A): H 7.403 7.403 7.272 0.131 RESID 115 (G): N 131.200 131.200 112.164 19.036 RESID 115 (G): C 175.300 175.300 173.811 1.489 RESID 115 (G): CA 45.484 45.484 45.834 -0.350 RESID 115 (G): H 7.735 7.735 8.292 -0.557 RESID 116 (M): N 118.811 118.811 123.087 -4.276 RESID 116 (M): HA 4.225 4.225 4.531 -0.306 RESID 116 (M): C 175.600 175.600 176.426 -0.826 RESID 116 (M): CA 56.950 56.950 54.367 2.583 RESID 116 (M): CB 33.851 33.851 34.374 -0.523 RESID 116 (M): H 7.489 7.489 7.615 -0.126 RESID 117 (S): N 118.393 118.393 116.709 1.684 RESID 117 (S): HA 4.374 4.374 4.228 0.146 RESID 117 (S): C 174.800 174.800 175.552 -0.752 RESID 117 (S): CA 56.930 56.930 59.561 -2.631 RESID 117 (S): CB 65.623 65.623 63.737 1.886 RESID 117 (S): H 8.537 8.537 8.623 -0.086 RESID 118 (A): N 124.185 124.185 130.058 -5.873 RESID 118 (A): HA 3.946 3.946 4.138 -0.192 RESID 118 (A): C 170.200 170.200 179.310 -9.110 RESID 118 (A): CA 55.627 55.627 54.775 0.852 RESID 118 (A): CB 17.964 17.964 18.944 -0.980 RESID 118 (A): H 8.824 8.824 8.858 -0.034 RESID 119 (E): N 117.484 117.484 116.845 0.639 RESID 119 (E): HA 3.954 3.954 4.154 -0.200 RESID 119 (E): C 169.700 169.700 177.662 -7.962 RESID 119 (E): CA 60.016 60.016 58.849 1.167 RESID 119 (E): CB 28.990 28.990 29.045 -0.055 RESID 119 (E): H 8.747 8.747 8.895 -0.148 RESID 120 (Q): N 121.575 121.575 116.041 5.534 RESID 120 (Q): HA 3.932 3.932 4.426 -0.494 RESID 120 (Q): C 177.900 177.900 177.013 0.887 RESID 120 (Q): CA 59.022 59.022 57.050 1.972 RESID 120 (Q): CB 28.870 28.870 29.946 -1.076 RESID 120 (Q): H 7.716 7.716 7.677 0.039 RESID 121 (I): N 120.829 120.829 120.538 0.291 RESID 121 (I): HA 3.511 3.511 3.741 -0.230 RESID 121 (I): CA 65.948 65.948 65.603 0.345 RESID 121 (I): CB 38.026 38.026 37.748 0.278 RESID 121 (I): H 8.282 8.282 7.826 0.456 RESID 122 (E): N 119.183 119.183 118.691 0.492 RESID 122 (E): HA 3.760 3.760 3.977 -0.217 RESID 122 (E): C 178.900 178.900 178.240 0.660 RESID 122 (E): CA 59.188 59.188 59.281 -0.092 RESID 122 (E): CB 28.963 28.963 28.672 0.291 RESID 122 (E): H 8.192 8.192 8.359 -0.167 RESID 123 (Y): N 120.766 120.766 120.608 0.158 RESID 123 (Y): HA 4.010 4.010 4.569 -0.559 RESID 123 (Y): C 177.700 177.700 177.505 0.195 RESID 123 (Y): CA 61.797 61.797 60.491 1.306 RESID 123 (Y): CB 37.919 37.919 39.928 -2.010 RESID 123 (Y): H 7.637 7.637 7.672 -0.035 RESID 124 (V): N 122.269 122.269 117.225 5.044 RESID 124 (V): HA 3.139 3.139 3.870 -0.731 RESID 124 (V): C 170.900 170.900 178.009 -7.109 RESID 124 (V): CA 67.172 67.172 65.244 1.928 RESID 124 (V): CB 31.308 31.308 31.993 -0.685 RESID 124 (V): H 7.976 7.976 8.359 -0.383 RESID 125 (K): N 117.140 117.140 116.756 0.384 RESID 125 (K): HA 3.189 3.189 4.534 -1.345 RESID 125 (K): CA 58.878 58.878 56.986 1.892 RESID 125 (K): CB 32.179 32.179 32.546 -0.367 RESID 125 (K): H 7.967 7.967 7.858 0.109 RESID 126 (A): N 118.076 118.076 123.600 -5.524 RESID 126 (A): HA 4.174 4.174 4.047 0.127 RESID 126 (A): C 178.500 178.500 178.347 0.153 RESID 126 (A): CA 52.910 52.910 55.131 -2.221 RESID 126 (A): CB 19.425 19.425 19.025 0.400 RESID 126 (A): H 7.386 7.386 8.022 -0.636 RESID 127 (N): N 114.608 114.608 110.863 3.745 RESID 127 (N): HA 4.647 4.647 4.731 -0.084 RESID 127 (N): C 173.900 173.900 174.545 -0.645 RESID 127 (N): CA 54.749 54.749 52.907 1.842 RESID 127 (N): CB 41.696 41.696 41.966 -0.270 RESID 127 (N): H 7.276 7.276 8.153 -0.877 RESID 128 (L): N 122.909 122.909 117.162 5.747 RESID 128 (L): HA 4.529 4.529 4.186 0.343 RESID 128 (L): CA 53.867 53.867 56.990 -3.123 RESID 128 (L): CB 41.539 41.539 39.822 1.717 RESID 128 (L): H 7.985 7.985 7.572 0.413 RESID 129 (P): HA 4.448 4.448 3.780 0.668 RESID 129 (P): C 177.500 177.500 175.291 2.209 RESID 129 (P): CA 62.193 62.193 63.744 -1.551 RESID 129 (P): CB 32.142 32.142 32.610 -0.468 RESID 130 (Q): N 122.257 122.257 117.383 4.874 RESID 130 (Q): HA 4.110 4.110 4.299 -0.189 RESID 130 (Q): CA 56.201 56.201 55.570 0.631 RESID 130 (Q): CB 30.013 30.013 30.845 -0.832 RESID 130 (Q): H 8.493 8.493 7.917 0.576 RESID 131 (K): N 125.905 125.905 125.464 0.441 RESID 131 (K): HA 4.181 4.181 4.565 -0.384 RESID 131 (K): C 176.400 176.400 175.565 0.835 RESID 131 (K): CA 56.137 56.137 56.496 -0.359 RESID 131 (K): CB 35.078 35.078 34.616 0.462 RESID 131 (K): H 8.180 8.180 8.434 -0.254 RESID 132 (G): N 123.073 123.073 107.005 16.068 RESID 132 (G): H 8.071 8.071 8.564 -0.493 RESID 133 (D): CA 54.013 54.013 53.648 0.365 RESID 133 (D): CB 40.622 40.622 39.394 1.228 RESID 134 (G): N 108.689 108.689 107.225 1.464 RESID 134 (G): CA 45.194 45.194 44.894 0.300 RESID 134 (G): H 7.729 7.729 7.953 -0.224 RESID 135 (Y): HA 4.723 4.723 4.867 -0.144 RESID 135 (Y): C 175.300 175.300 173.731 1.569 RESID 135 (Y): CA 58.138 58.138 55.529 2.609 RESID 135 (Y): CB 40.943 40.943 41.727 -0.784 RESID 136 (D): N 122.768 122.768 123.397 -0.629 RESID 136 (D): HA 4.547 4.547 4.471 0.076 RESID 136 (D): C 175.100 175.100 177.285 -2.185 RESID 136 (D): CA 52.882 52.882 55.087 -2.205 RESID 136 (D): CB 41.308 41.308 40.680 0.628 RESID 136 (D): H 8.737 8.737 8.825 -0.088 RESID 137 (Y): N 124.052 124.052 129.029 -4.977 RESID 137 (Y): HA 4.218 4.218 4.265 -0.047 RESID 137 (Y): C 176.000 176.000 175.836 0.164 RESID 137 (Y): CA 58.786 58.786 59.921 -1.135 RESID 137 (Y): CB 38.481 38.481 38.588 -0.107 RESID 137 (Y): H 7.526 7.526 8.135 -0.609 RESID 138 (A): N 124.484 124.484 122.690 1.794 RESID 138 (A): HA 3.867 3.867 3.807 0.060 RESID 138 (A): CA 54.520 54.520 53.544 0.976 RESID 138 (A): CB 18.142 18.142 17.455 0.687 RESID 138 (A): H 7.839 7.839 8.303 -0.464 RESID 139 (A): N 119.418 119.418 122.663 -3.245 RESID 139 (A): HA 4.070 4.070 3.988 0.082 RESID 139 (A): CA 53.304 53.304 55.574 -2.270 RESID 139 (A): CB 18.856 18.856 18.330 0.526 RESID 139 (A): H 7.632 7.632 7.952 -0.320 RESID 140 (W): N 119.411 119.411 119.584 -0.173 RESID 140 (W): HA 4.443 4.443 4.405 0.038 RESID 140 (W): C 169.900 169.900 177.962 -8.062 RESID 140 (W): CA 58.403 58.403 60.746 -2.343 RESID 140 (W): CB 30.053 30.053 30.091 -0.038 RESID 140 (W): H 7.618 7.618 7.816 -0.198 RESID 141 (V): N 119.003 119.003 119.459 -0.456 RESID 141 (V): HA 3.788 3.788 3.156 0.632 RESID 141 (V): C 177.600 177.600 177.080 0.520 RESID 141 (V): CA 62.843 62.843 65.594 -2.751 RESID 141 (V): CB 32.438 32.438 31.287 1.151 RESID 141 (V): H 7.715 7.715 7.425 0.290 RESID 142 (K): N 123.396 123.396 118.538 4.858 RESID 142 (K): HA 4.183 4.183 3.989 0.194 RESID 142 (K): CA 56.610 56.610 58.086 -1.476 RESID 142 (K): CB 32.952 32.952 32.836 0.117 RESID 142 (K): H 7.655 7.655 7.742 -0.087 RESID 143 (T): N 114.838 114.838 114.278 0.560 RESID 143 (T): HA 4.262 4.262 4.322 -0.060 RESID 143 (T): CA 61.601 61.601 61.351 0.250 RESID 143 (T): CB 69.843 69.843 69.892 -0.049 RESID 143 (T): H 7.904 7.904 7.589 0.315 N HA C CA CB H RESID 3 (S): 5.679 ----- 1.512 -2.781 0.054 -0.212 RESID 4 (S): -4.001 -0.275 -0.165 0.610 -0.830 -0.377 RESID 5 (G): -4.196 ----- 2.584 -0.097 ----- -0.731 RESID 6 (V): -1.244 -0.048 ----- 1.424 -1.892 0.080 RESID 7 (T): -0.654 -0.184 ----- 0.619 0.618 -0.189 RESID 8 (A): -5.215 -0.134 ----- 0.809 -0.590 -0.024 RESID 9 (E): 0.070 -0.122 -8.984 0.353 -0.424 0.578 RESID 10 (Q): 1.767 -0.491 -0.852 -0.625 0.139 -0.020 RESID 11 (M): 2.027 -0.194 1.518 -0.833 -1.567 0.377 RESID 12 (Q): 1.961 -0.120 0.705 0.940 -1.280 0.114 RESID 13 (E): 0.431 -0.047 -8.605 0.835 -0.230 -0.290 RESID 14 (F): 0.172 0.707 1.009 -2.432 -0.705 -0.138 RESID 15 (K): 2.119 1.237 -0.521 0.934 0.968 1.288 RESID 16 (Q): -0.541 0.165 -9.185 1.033 0.416 0.335 RESID 17 (S): -0.542 0.107 -1.796 -0.466 -0.218 -0.478 RESID 18 (F): 4.258 -1.128 0.018 3.375 1.728 0.627 RESID 19 (D): -6.267 -0.011 -0.067 -0.645 0.084 0.560 RESID 20 (A): -0.835 -0.061 -9.120 -0.102 -0.510 -0.321 RESID 21 (F): 1.013 -0.400 0.238 2.911 0.348 -0.573 RESID 22 (D): 2.610 -0.597 1.480 -0.786 -5.942 -0.144 RESID 23 (G): 1.728 ----- -0.314 1.749 ----- -0.957 RESID 24 (N): -5.387 -0.124 -0.913 -2.143 -2.481 -0.567 RESID 25 (H): -2.223 -0.230 -0.090 -1.475 -1.930 -1.742 RESID 26 (D): -0.637 0.149 ----- -2.256 -0.720 -0.307 RESID 27 (G): 7.629 ----- -0.648 0.658 ----- 1.695 RESID 28 (I): 2.087 0.013 2.607 -0.249 1.600 0.587 RESID 29 (L): 5.866 0.690 1.228 -0.407 -4.857 0.441 RESID 30 (D): 2.798 -0.207 -2.029 -0.620 -3.021 0.242 RESID 31 (K): -6.276 -0.219 -8.312 1.345 0.744 -0.428 RESID 32 (L): 3.726 0.160 -1.136 0.210 -0.517 -0.761 RESID 33 (E): 4.969 0.065 ----- -0.229 1.639 0.967 RESID 34 (F): -2.939 -0.158 -0.546 1.048 -2.400 0.693 RESID 35 (R): 2.308 -0.049 0.844 0.159 0.457 -1.157 RESID 36 (S): 0.489 -0.436 ----- 0.262 -0.346 -0.389 RESID 37 (C): 1.765 -1.826 ----- -1.948 -0.377 -0.565 RESID 38 (L): -1.299 -0.041 -8.367 0.388 0.282 -0.339 RESID 39 (S): -0.138 -0.354 1.019 0.387 -0.521 0.675 RESID 40 (S): 1.041 0.032 0.091 0.715 0.238 0.032 RESID 41 (M): -1.564 0.087 -0.147 0.365 0.940 -0.362 RESID 42 (G): 0.839 ----- 0.777 0.617 ----- 0.022 RESID 43 (L): -1.623 -0.408 -1.408 -0.218 -0.014 -0.296 RESID 44 (I): -2.109 -0.057 -0.161 -2.369 2.522 -0.697 RESID 45 (D): -4.093 -0.323 -0.134 1.614 -3.812 -0.349 RESID 46 (I): 1.320 -0.167 -1.148 -1.016 2.381 -0.597 RESID 47 (D): 3.267 0.144 -0.364 -2.368 0.173 0.214 RESID 48 (F): 3.493 -0.038 0.588 0.011 -0.238 0.475 RESID 49 (T): -4.920 -0.052 0.879 -0.818 1.991 -0.249 RESID 50 (G): -2.765 ----- ----- -0.185 ----- 0.187 RESID 51 (G): 3.966 ----- ----- -1.298 ----- -0.332 RESID 52 (E): 2.794 -0.426 -0.587 -0.259 0.912 0.079 RESID 53 (D): 3.143 0.394 -1.275 -2.634 1.888 0.167 RESID 54 (A): 4.252 0.203 -9.452 0.295 0.607 -0.082 RESID 55 (Q): 0.533 0.051 0.973 0.024 -0.252 -0.011 RESID 56 (Y): 5.467 -0.001 -0.235 2.037 -0.721 0.801 RESID 57 (D): -1.708 -0.165 0.101 -0.282 -0.195 0.478 RESID 58 (A): -0.701 -0.069 -8.584 0.570 -0.696 -0.387 RESID 59 (I): 3.436 -0.192 0.650 1.384 0.422 0.056 RESID 60 (Y): -0.848 -0.318 1.139 0.437 -0.776 -0.259 RESID 61 (N): 1.010 -0.218 0.736 0.416 -0.736 -0.094 RESID 62 (N): 1.481 -0.113 ----- 0.305 0.520 0.352 RESID 63 (V): 0.619 -0.252 ----- 0.958 -0.033 0.330 RESID 64 (T): -5.222 -0.608 2.268 2.018 -0.063 -0.258 RESID 65 (K): -7.653 -0.641 -0.293 -0.217 -2.855 -1.808 RESID 66 (G): 0.375 ----- 2.115 -0.208 ----- -0.248 RESID 67 (E): 1.707 -0.260 1.072 1.794 -1.414 -0.365 RESID 68 (N): 0.950 -0.295 -0.174 -0.163 -2.592 0.424 RESID 69 (G): -2.761 ----- -1.107 -0.811 ----- -1.517 RESID 70 (V): 2.769 -0.800 0.362 2.198 1.541 0.627 RESID 71 (S): 2.119 0.096 -1.005 0.021 -0.594 1.019 RESID 72 (F): 5.482 -0.775 0.162 1.960 -0.390 0.390 RESID 73 (D): -4.153 -0.500 0.847 1.390 -0.819 1.173 RESID 74 (N): 0.205 0.179 -0.053 -1.400 -1.337 0.127 RESID 75 (Y): 4.987 -0.200 -1.263 0.635 0.605 0.327 RESID 76 (V): 0.944 -0.881 -1.491 0.140 0.763 0.621 RESID 77 (Q): -1.607 -0.367 -0.753 0.500 -0.063 -1.300 RESID 78 (Y): -1.549 -0.188 0.004 0.353 0.253 -0.180 RESID 79 (M): -2.291 -0.014 -8.215 -1.105 -1.391 -0.533 RESID 80 (K): 1.865 -0.755 0.008 1.857 0.114 0.026 RESID 81 (E): -1.054 -0.115 0.041 -0.948 -0.462 -0.102 RESID 82 (K): -0.707 -0.488 ----- -1.224 -1.217 -0.417 RESID 83 (N): 3.994 -0.160 1.324 0.101 0.408 -0.207 RESID 84 (D): 0.408 -0.174 ----- -0.411 -0.588 0.190 RESID 85 (E): 2.787 -0.138 ----- -0.024 0.867 -0.002 RESID 86 (N): 0.897 -0.353 ----- -0.316 -0.003 0.339 RESID 87 (P): ----- -0.081 ----- -0.993 -0.368 ----- RESID 88 (S): 0.225 ----- ----- -0.021 0.343 -0.690 RESID 89 (P): ----- -0.687 0.987 2.390 -0.026 ----- RESID 90 (E): -2.334 -0.047 0.006 -0.317 1.205 -0.469 RESID 91 (Q): 0.210 -0.325 0.351 -0.589 0.511 -0.628 RESID 92 (L): 2.924 -0.482 -1.405 -0.370 -0.557 0.026 RESID 93 (N): 0.435 -0.441 0.834 0.822 -0.055 -0.114 RESID 94 (E): -0.677 -0.174 -0.658 -0.160 -0.487 -0.082 RESID 95 (I): 0.510 -0.007 0.569 1.639 1.530 0.111 RESID 96 (F): 2.412 0.095 0.186 -1.395 -0.103 0.570 RESID 97 (S): -0.130 -0.193 0.791 1.208 -0.150 0.173 RESID 98 (T): -1.676 0.025 0.415 -1.214 -0.031 0.018 RESID 99 (I): -0.080 0.024 -0.359 -1.108 0.649 -0.347 RESID 100 (A): 1.810 -0.074 ----- 1.647 0.870 0.640 RESID 101 (A): -0.634 0.009 ----- 0.510 0.951 -0.375 RESID 102 (G): -3.612 ----- 0.395 0.738 ----- -0.070 RESID 103 (K): -0.644 -0.152 0.702 0.931 0.346 -0.058 RESID 104 (D): -0.155 -0.146 -0.702 -1.044 -0.869 -0.094 RESID 105 (S): -0.617 -0.120 1.370 -0.324 -1.974 -0.063 RESID 106 (I): -1.147 0.231 ----- -0.482 -0.267 0.480 RESID 107 (T): ----- -0.092 ----- 0.513 0.337 ----- RESID 108 (E): 0.286 -0.136 ----- 0.308 0.222 0.993 RESID 109 (T): 1.988 -0.076 ----- 0.687 -0.257 -0.048 RESID 110 (D): 0.797 -0.334 ----- 1.241 -0.233 -0.004 RESID 111 (M): 3.536 -0.905 ----- 3.642 1.613 -0.073 RESID 112 (Q): -0.953 -0.170 ----- 0.620 0.321 -0.177 RESID 113 (K): 2.612 -0.074 ----- 1.083 0.034 0.693 RESID 114 (A): -3.322 -0.120 -0.188 1.403 1.593 0.131 RESID 115 (G): 19.036 ----- 1.489 -0.350 ----- -0.557 RESID 116 (M): -4.276 -0.306 -0.826 2.583 -0.523 -0.126 RESID 117 (S): 1.684 0.146 -0.752 -2.631 1.886 -0.086 RESID 118 (A): -5.873 -0.192 -9.110 0.852 -0.980 -0.034 RESID 119 (E): 0.639 -0.200 -7.962 1.167 -0.055 -0.148 RESID 120 (Q): 5.534 -0.494 0.887 1.972 -1.076 0.039 RESID 121 (I): 0.291 -0.230 ----- 0.345 0.278 0.456 RESID 122 (E): 0.492 -0.217 0.660 -0.092 0.291 -0.167 RESID 123 (Y): 0.158 -0.559 0.195 1.306 -2.010 -0.035 RESID 124 (V): 5.044 -0.731 -7.109 1.928 -0.685 -0.383 RESID 125 (K): 0.384 -1.345 ----- 1.892 -0.367 0.109 RESID 126 (A): -5.524 0.127 0.153 -2.221 0.400 -0.636 RESID 127 (N): 3.745 -0.084 -0.645 1.842 -0.270 -0.877 RESID 128 (L): 5.747 0.343 ----- -3.123 1.717 0.413 RESID 129 (P): ----- 0.668 2.209 -1.551 -0.468 ----- RESID 130 (Q): 4.874 -0.189 ----- 0.631 -0.832 0.576 RESID 131 (K): 0.441 -0.384 0.835 -0.359 0.462 -0.254 RESID 132 (G): 16.068 ----- ----- ----- ----- -0.493 RESID 133 (D): ----- ----- ----- 0.365 1.228 ----- RESID 134 (G): 1.464 ----- ----- 0.300 ----- -0.224 RESID 135 (Y): ----- -0.144 1.569 2.609 -0.784 ----- RESID 136 (D): -0.629 0.076 -2.185 -2.205 0.628 -0.088 RESID 137 (Y): -4.977 -0.047 0.164 -1.135 -0.107 -0.609 RESID 138 (A): 1.794 0.060 ----- 0.976 0.687 -0.464 RESID 139 (A): -3.245 0.082 ----- -2.270 0.526 -0.320 RESID 140 (W): -0.173 0.038 -8.062 -2.343 -0.038 -0.198 RESID 141 (V): -0.456 0.632 0.520 -2.751 1.151 0.290 RESID 142 (K): 4.858 0.194 ----- -1.476 0.117 -0.087 RESID 143 (T): 0.560 -0.060 ----- 0.250 -0.049 0.315 DATA CS_STAT_INFO N RMS: 3.655 ppm Count: 135 Average Difference: -0.602 +/- 3.618 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 145 Average Difference: 0.141 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 3.197 ppm Count: 104 Average Difference: 0.878 +/- 3.089 ppm DATA CS_STAT_INFO CA RMS: 1.369 ppm Count: 141 Average Difference: -0.079 +/- 1.372 ppm DATA CS_STAT_INFO CB RMS: 1.275 ppm Count: 129 Average Difference: 0.156 +/- 1.270 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 135 Average Difference: 0.050 +/- 0.540 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 173.664 5.236 RESID 2 (S): CA 57.200 57.200 59.360 -2.160 RESID 3 (S): N 121.400 121.400 120.292 1.108 RESID 3 (S): C 174.700 174.700 173.446 1.254 RESID 3 (S): CA 54.500 54.500 57.572 -3.072 RESID 3 (S): CB 63.800 63.800 65.261 -1.461 RESID 3 (S): H 7.600 7.600 8.305 -0.705 RESID 4 (S): N 118.232 118.232 119.741 -1.509 RESID 4 (S): HA 4.352 4.352 4.706 -0.354 RESID 4 (S): C 175.000 175.000 175.443 -0.443 RESID 4 (S): CA 58.739 58.739 57.661 1.078 RESID 4 (S): CB 63.735 63.735 63.379 0.356 RESID 4 (S): H 8.245 8.245 8.357 -0.112 RESID 5 (G): N 111.015 111.015 111.678 -0.663 RESID 5 (G): C 175.900 175.900 174.625 1.275 RESID 5 (G): CA 45.178 45.178 45.230 -0.052 RESID 5 (G): H 8.282 8.282 8.784 -0.502 RESID 6 (V): N 119.582 119.582 120.023 -0.441 RESID 6 (V): HA 4.336 4.336 4.290 0.046 RESID 6 (V): CA 61.360 61.360 61.276 0.084 RESID 6 (V): CB 33.324 33.324 33.941 -0.617 RESID 6 (V): H 7.829 7.829 7.414 0.415 RESID 7 (T): N 118.152 118.152 121.204 -3.052 RESID 7 (T): HA 4.319 4.319 4.369 -0.050 RESID 7 (T): CA 61.162 61.162 61.875 -0.713 RESID 7 (T): CB 71.098 71.098 70.481 0.617 RESID 7 (T): H 8.366 8.366 8.366 -0.000 RESID 8 (A): N 124.443 124.443 130.009 -5.566 RESID 8 (A): HA 4.013 4.013 4.155 -0.142 RESID 8 (A): CA 55.321 55.321 54.591 0.730 RESID 8 (A): CB 17.954 17.954 18.577 -0.623 RESID 8 (A): H 8.796 8.796 8.746 0.050 RESID 9 (E): N 118.606 118.606 118.414 0.192 RESID 9 (E): HA 3.922 3.922 4.008 -0.086 RESID 9 (E): C 169.300 169.300 178.458 -9.158 RESID 9 (E): CA 60.093 60.093 59.275 0.818 RESID 9 (E): CB 28.933 28.933 29.551 -0.618 RESID 9 (E): H 8.646 8.646 7.850 0.796 RESID 10 (Q): N 121.225 121.225 119.735 1.490 RESID 10 (Q): HA 3.693 3.693 4.380 -0.687 RESID 10 (Q): C 177.800 177.800 178.831 -1.031 RESID 10 (Q): CA 58.328 58.328 58.583 -0.255 RESID 10 (Q): CB 28.672 28.672 28.653 0.019 RESID 10 (Q): H 7.685 7.685 7.657 0.028 RESID 11 (M): N 118.608 118.608 115.976 2.632 RESID 11 (M): HA 4.312 4.312 4.734 -0.422 RESID 11 (M): C 178.800 178.800 177.590 1.210 RESID 11 (M): CA 57.764 57.764 57.898 -0.134 RESID 11 (M): CB 30.911 30.911 32.070 -1.159 RESID 11 (M): H 8.346 8.346 7.993 0.353 RESID 12 (Q): N 118.886 118.886 115.593 3.293 RESID 12 (Q): HA 4.054 4.054 4.395 -0.341 RESID 12 (Q): C 178.500 178.500 178.082 0.418 RESID 12 (Q): CA 58.776 58.776 56.884 1.892 RESID 12 (Q): CB 28.168 28.168 29.750 -1.582 RESID 12 (Q): H 7.737 7.737 7.857 -0.120 RESID 13 (E): N 121.503 121.503 121.765 -0.262 RESID 13 (E): HA 4.057 4.057 4.052 0.005 RESID 13 (E): C 170.100 170.100 178.892 -8.792 RESID 13 (E): CA 59.477 59.477 59.439 0.038 RESID 13 (E): CB 29.118 29.118 29.834 -0.716 RESID 13 (E): H 7.614 7.614 8.056 -0.442 RESID 14 (F): N 119.656 119.656 119.543 0.113 RESID 14 (F): HA 5.120 5.120 4.470 0.650 RESID 14 (F): C 178.400 178.400 176.790 1.610 RESID 14 (F): CA 57.878 57.878 59.338 -1.460 RESID 14 (F): CB 37.830 37.830 38.936 -1.106 RESID 14 (F): H 8.661 8.661 8.753 -0.092 RESID 15 (K): N 121.752 121.752 120.084 1.668 RESID 15 (K): HA 4.030 4.030 2.120 1.910 RESID 15 (K): C 177.600 177.600 177.613 -0.013 RESID 15 (K): CA 59.095 59.095 58.389 0.706 RESID 15 (K): CB 32.008 32.008 31.211 0.797 RESID 15 (K): H 8.620 8.620 7.424 1.196 RESID 16 (Q): N 117.648 117.648 117.792 -0.144 RESID 16 (Q): HA 4.132 4.132 3.927 0.205 RESID 16 (Q): C 169.500 169.500 178.568 -9.068 RESID 16 (Q): CA 59.172 59.172 58.537 0.635 RESID 16 (Q): CB 28.548 28.548 28.590 -0.042 RESID 16 (Q): H 7.994 7.994 7.570 0.424 RESID 17 (S): N 115.990 115.990 116.660 -0.670 RESID 17 (S): HA 4.353 4.353 4.235 0.118 RESID 17 (S): C 175.100 175.100 176.964 -1.864 RESID 17 (S): CA 61.404 61.404 61.787 -0.383 RESID 17 (S): CB 62.851 62.851 63.377 -0.526 RESID 17 (S): H 8.238 8.238 7.920 0.318 RESID 18 (F): N 124.236 124.236 118.936 5.300 RESID 18 (F): HA 3.626 3.626 4.783 -1.157 RESID 18 (F): C 177.400 177.400 177.137 0.263 RESID 18 (F): CA 62.408 62.408 58.685 3.723 RESID 18 (F): CB 40.164 40.164 37.723 2.441 RESID 18 (F): H 8.605 8.605 7.752 0.853 RESID 19 (D): N 116.393 116.393 123.078 -6.685 RESID 19 (D): HA 4.297 4.297 3.961 0.336 RESID 19 (D): C 178.900 178.900 178.596 0.304 RESID 19 (D): CA 57.151 57.151 57.119 0.032 RESID 19 (D): CB 40.100 40.100 39.566 0.534 RESID 19 (D): H 8.539 8.539 8.117 0.422 RESID 20 (A): N 121.291 121.291 120.720 0.571 RESID 20 (A): HA 3.865 3.865 3.969 -0.104 RESID 20 (A): C 169.300 169.300 178.919 -9.619 RESID 20 (A): CA 54.443 54.443 54.407 0.036 RESID 20 (A): CB 17.830 17.830 18.471 -0.641 RESID 20 (A): H 7.600 7.600 7.822 -0.222 RESID 21 (F): N 114.007 114.007 115.447 -1.440 RESID 21 (F): HA 4.287 4.287 4.554 -0.267 RESID 21 (F): C 175.000 175.000 176.257 -1.257 RESID 21 (F): CA 59.469 59.469 59.804 -0.335 RESID 21 (F): CB 39.508 39.508 40.630 -1.122 RESID 21 (F): H 7.308 7.308 7.830 -0.522 RESID 22 (D): N 122.514 122.514 120.390 2.124 RESID 22 (D): HA 4.402 4.402 4.917 -0.515 RESID 22 (D): C 177.500 177.500 177.587 -0.087 RESID 22 (D): CA 52.146 52.146 54.185 -2.039 RESID 22 (D): CB 38.170 38.170 43.660 -5.490 RESID 22 (D): H 7.356 7.356 8.380 -1.024 RESID 23 (G): N 111.760 111.760 112.281 -0.521 RESID 23 (G): C 174.300 174.300 175.064 -0.764 RESID 23 (G): CA 47.327 47.327 46.891 0.437 RESID 23 (G): H 7.578 7.578 8.878 -1.300 RESID 24 (N): N 113.459 113.459 118.638 -5.179 RESID 24 (N): HA 4.578 4.578 4.601 -0.023 RESID 24 (N): C 175.100 175.100 174.293 0.807 RESID 24 (N): CA 50.900 50.900 52.666 -1.766 RESID 24 (N): CB 36.737 36.737 40.190 -3.453 RESID 24 (N): H 7.506 7.506 8.556 -1.050 RESID 25 (H): N 115.226 115.226 116.453 -1.227 RESID 25 (H): HA 4.194 4.194 4.544 -0.350 RESID 25 (H): C 174.100 174.100 175.191 -1.091 RESID 25 (H): CA 56.193 56.193 56.650 -0.457 RESID 25 (H): CB 26.312 26.312 26.782 -0.469 RESID 25 (H): H 7.567 7.567 8.991 -1.424 RESID 26 (D): N 118.449 118.449 121.840 -3.391 RESID 26 (D): HA 4.650 4.650 4.588 0.062 RESID 26 (D): CA 53.145 53.145 54.420 -1.275 RESID 26 (D): CB 40.831 40.831 39.267 1.564 RESID 26 (D): H 8.209 8.209 8.698 -0.489 RESID 27 (G): N 113.412 113.412 106.281 7.131 RESID 27 (G): C 172.600 172.600 172.398 0.202 RESID 27 (G): CA 45.746 45.746 45.345 0.401 RESID 27 (G): H 10.418 10.418 8.623 1.795 RESID 28 (I): N 117.354 117.354 112.011 5.343 RESID 28 (I): HA 4.773 4.773 4.634 0.139 RESID 28 (I): C 175.500 175.500 172.762 2.738 RESID 28 (I): CA 58.674 58.674 58.100 0.574 RESID 28 (I): CB 42.992 42.992 41.827 1.165 RESID 28 (I): H 7.656 7.656 6.976 0.680 RESID 29 (L): N 126.371 126.371 120.578 5.793 RESID 29 (L): HA 5.405 5.405 5.239 0.166 RESID 29 (L): C 176.000 176.000 174.827 1.173 RESID 29 (L): CA 52.435 52.435 52.711 -0.276 RESID 29 (L): CB 41.776 41.776 46.735 -4.959 RESID 29 (L): H 8.920 8.920 8.648 0.272 RESID 30 (D): N 125.973 125.973 123.988 1.985 RESID 30 (D): HA 4.658 4.658 4.703 -0.045 RESID 30 (D): C 174.700 174.700 176.756 -2.056 RESID 30 (D): CA 52.633 52.633 53.175 -0.541 RESID 30 (D): CB 40.606 40.606 43.844 -3.238 RESID 30 (D): H 9.230 9.230 9.016 0.214 RESID 31 (K): N 116.128 116.128 123.334 -7.206 RESID 31 (K): HA 3.583 3.583 4.263 -0.680 RESID 31 (K): C 170.100 170.100 178.747 -8.647 RESID 31 (K): CA 60.769 60.769 59.688 1.081 RESID 31 (K): CB 33.070 33.070 32.639 0.431 RESID 31 (K): H 8.140 8.140 8.633 -0.493 RESID 32 (L): N 120.781 120.781 118.371 2.410 RESID 32 (L): HA 4.126 4.126 4.049 0.077 RESID 32 (L): C 177.500 177.500 179.217 -1.717 RESID 32 (L): CA 57.668 57.668 57.779 -0.111 RESID 32 (L): CB 41.405 41.405 41.967 -0.562 RESID 32 (L): H 8.005 8.005 8.809 -0.804 RESID 33 (E): N 124.356 124.356 116.797 7.559 RESID 33 (E): HA 4.113 4.113 4.335 -0.222 RESID 33 (E): CA 59.037 59.037 57.201 1.836 RESID 33 (E): CB 31.189 31.189 29.165 2.024 RESID 33 (E): H 8.790 8.790 7.970 0.820 RESID 34 (F): N 118.327 118.327 123.000 -4.673 RESID 34 (F): HA 4.300 4.300 4.184 0.116 RESID 34 (F): C 176.500 176.500 176.279 0.221 RESID 34 (F): CA 59.766 59.766 59.041 0.725 RESID 34 (F): CB 36.975 36.975 38.923 -1.948 RESID 34 (F): H 9.487 9.487 8.661 0.826 RESID 35 (R): N 121.806 121.806 119.813 1.993 RESID 35 (R): HA 3.118 3.118 3.364 -0.246 RESID 35 (R): C 178.700 178.700 178.158 0.542 RESID 35 (R): CA 59.739 59.739 60.131 -0.392 RESID 35 (R): CB 29.600 29.600 29.873 -0.274 RESID 35 (R): H 7.099 7.099 8.566 -1.467 RESID 36 (S): N 115.789 115.789 116.234 -0.445 RESID 36 (S): HA 3.957 3.957 4.268 -0.311 RESID 36 (S): CA 61.673 61.673 60.776 0.896 RESID 36 (S): CB 62.650 62.650 63.249 -0.599 RESID 36 (S): H 7.690 7.690 7.756 -0.066 RESID 37 (C): N 123.683 123.683 121.811 1.872 RESID 37 (C): HA 2.067 2.067 2.399 -0.332 RESID 37 (C): CA 61.148 61.148 63.196 -2.048 RESID 37 (C): CB 26.027 26.027 27.017 -0.990 RESID 37 (C): H 7.528 7.528 7.850 -0.322 RESID 38 (L): N 117.642 117.642 118.823 -1.181 RESID 38 (L): HA 3.701 3.701 3.628 0.073 RESID 38 (L): C 170.300 170.300 178.372 -8.072 RESID 38 (L): CA 58.198 58.198 57.585 0.613 RESID 38 (L): CB 41.143 41.143 41.098 0.045 RESID 38 (L): H 7.901 7.901 8.135 -0.234 RESID 39 (S): N 115.268 115.268 115.806 -0.538 RESID 39 (S): HA 4.118 4.118 4.631 -0.513 RESID 39 (S): C 178.300 178.300 177.450 0.850 RESID 39 (S): CA 61.488 61.488 61.083 0.405 RESID 39 (S): CB 62.551 62.551 63.104 -0.553 RESID 39 (S): H 8.344 8.344 7.823 0.521 RESID 40 (S): N 119.842 119.842 120.174 -0.332 RESID 40 (S): HA 4.253 4.253 4.310 -0.057 RESID 40 (S): C 175.800 175.800 176.078 -0.278 RESID 40 (S): CA 61.687 61.687 61.389 0.298 RESID 40 (S): CB 63.050 63.050 63.291 -0.241 RESID 40 (S): H 7.900 7.900 8.136 -0.236 RESID 41 (M): N 117.799 117.799 117.519 0.280 RESID 41 (M): HA 4.427 4.427 4.489 -0.062 RESID 41 (M): C 176.200 176.200 176.364 -0.164 RESID 41 (M): CA 56.154 56.154 55.776 0.378 RESID 41 (M): CB 34.320 34.320 33.116 1.204 RESID 41 (M): H 7.364 7.364 7.715 -0.351 RESID 42 (G): N 107.942 107.942 107.917 0.025 RESID 42 (G): C 175.100 175.100 174.720 0.380 RESID 42 (G): CA 46.107 46.107 46.073 0.034 RESID 42 (G): H 7.741 7.741 7.712 0.029 RESID 43 (L): N 118.548 118.548 120.123 -1.575 RESID 43 (L): HA 4.192 4.192 4.443 -0.251 RESID 43 (L): C 176.200 176.200 176.587 -0.387 RESID 43 (L): CA 55.772 55.772 56.382 -0.610 RESID 43 (L): CB 43.192 43.192 43.144 0.048 RESID 43 (L): H 7.721 7.721 8.164 -0.443 RESID 44 (I): N 112.479 112.479 115.867 -3.388 RESID 44 (I): HA 4.327 4.327 4.336 -0.009 RESID 44 (I): C 174.200 174.200 174.255 -0.055 RESID 44 (I): CA 58.969 58.969 60.234 -1.265 RESID 44 (I): CB 41.218 41.218 38.838 2.380 RESID 44 (I): H 7.024 7.024 7.555 -0.531 RESID 45 (D): N 123.389 123.389 126.581 -3.192 RESID 45 (D): HA 4.513 4.513 4.817 -0.304 RESID 45 (D): C 176.000 176.000 175.533 0.467 RESID 45 (D): CA 54.284 54.284 52.239 2.045 RESID 45 (D): CB 41.201 41.201 44.979 -3.778 RESID 45 (D): H 8.424 8.424 8.494 -0.070 RESID 46 (I): N 121.098 121.098 120.925 0.173 RESID 46 (I): HA 3.875 3.875 4.091 -0.216 RESID 46 (I): C 175.500 175.500 175.468 0.032 RESID 46 (I): CA 61.644 61.644 61.240 0.404 RESID 46 (I): CB 38.912 38.912 36.383 2.529 RESID 46 (I): H 7.972 7.972 8.420 -0.448 RESID 47 (D): N 123.479 123.479 126.138 -2.659 RESID 47 (D): HA 4.530 4.530 4.329 0.201 RESID 47 (D): C 176.000 176.000 176.707 -0.707 RESID 47 (D): CA 53.801 53.801 56.803 -3.002 RESID 47 (D): CB 41.216 41.216 40.865 0.351 RESID 47 (D): H 8.138 8.138 8.181 -0.043 RESID 48 (F): N 122.260 122.260 117.763 4.497 RESID 48 (F): HA 4.534 4.534 4.941 -0.407 RESID 48 (F): C 176.400 176.400 174.416 1.984 RESID 48 (F): CA 58.067 58.067 55.140 2.927 RESID 48 (F): CB 39.188 39.188 38.162 1.026 RESID 48 (F): H 8.174 8.174 7.478 0.696 RESID 49 (T): N 115.040 115.040 122.738 -7.698 RESID 49 (T): HA 4.188 4.188 4.047 0.141 RESID 49 (T): C 175.500 175.500 175.252 0.248 RESID 49 (T): CA 62.578 62.578 64.507 -1.929 RESID 49 (T): CB 69.866 69.866 68.400 1.466 RESID 49 (T): H 8.251 8.251 8.508 -0.257 RESID 50 (G): N 111.084 111.084 114.340 -3.256 RESID 50 (G): CA 45.502 45.502 44.826 0.676 RESID 50 (G): H 7.848 7.848 8.151 -0.303 RESID 51 (G): N 109.185 109.185 110.491 -1.306 RESID 51 (G): CA 45.027 45.027 45.030 -0.003 RESID 51 (G): H 8.053 8.053 7.792 0.261 RESID 52 (E): N 121.293 121.293 120.322 0.971 RESID 52 (E): HA 4.180 4.180 4.388 -0.208 RESID 52 (E): C 176.300 176.300 176.967 -0.667 RESID 52 (E): CA 56.886 56.886 55.234 1.652 RESID 52 (E): CB 30.180 30.180 30.551 -0.371 RESID 52 (E): H 8.283 8.283 8.075 0.208 RESID 53 (D): N 123.950 123.950 117.005 6.945 RESID 53 (D): HA 4.619 4.619 4.553 0.066 RESID 53 (D): C 176.200 176.200 176.557 -0.357 RESID 53 (D): CA 54.205 54.205 55.364 -1.159 RESID 53 (D): CB 41.734 41.734 40.179 1.555 RESID 53 (D): H 8.653 8.653 8.758 -0.105 RESID 54 (A): N 125.053 125.053 123.659 1.394 RESID 54 (A): HA 4.090 4.090 4.339 -0.249 RESID 54 (A): C 170.500 170.500 179.202 -8.702 RESID 54 (A): CA 55.025 55.025 54.357 0.668 RESID 54 (A): CB 18.681 18.681 18.676 0.005 RESID 54 (A): H 8.274 8.274 8.954 -0.680 RESID 55 (Q): N 119.004 119.004 118.966 0.038 RESID 55 (Q): HA 4.059 4.059 4.224 -0.165 RESID 55 (Q): C 178.700 178.700 177.969 0.731 RESID 55 (Q): CA 58.824 58.824 59.173 -0.349 RESID 55 (Q): CB 28.216 28.216 28.691 -0.475 RESID 55 (Q): H 8.223 8.223 7.802 0.421 RESID 56 (Y): N 120.546 120.546 120.355 0.191 RESID 56 (Y): HA 4.151 4.151 4.238 -0.087 RESID 56 (Y): C 176.600 176.600 177.059 -0.459 RESID 56 (Y): CA 60.802 60.802 58.867 1.935 RESID 56 (Y): CB 37.560 37.560 37.753 -0.193 RESID 56 (Y): H 8.210 8.210 7.907 0.303 RESID 57 (D): N 119.988 119.988 120.340 -0.352 RESID 57 (D): HA 3.835 3.835 4.036 -0.201 RESID 57 (D): C 178.100 178.100 178.366 -0.266 RESID 57 (D): CA 58.013 58.013 58.235 -0.222 RESID 57 (D): CB 40.070 40.070 40.311 -0.241 RESID 57 (D): H 8.399 8.399 8.119 0.280 RESID 58 (A): N 120.051 120.051 121.967 -1.916 RESID 58 (A): HA 4.055 4.055 4.151 -0.096 RESID 58 (A): C 170.300 170.300 179.253 -8.953 RESID 58 (A): CA 55.069 55.069 54.950 0.119 RESID 58 (A): CB 17.960 17.960 18.583 -0.623 RESID 58 (A): H 7.311 7.311 7.989 -0.678 RESID 59 (I): N 120.713 120.713 118.338 2.375 RESID 59 (I): HA 3.673 3.673 3.994 -0.321 RESID 59 (I): C 177.900 177.900 177.375 0.525 RESID 59 (I): CA 65.433 65.433 63.764 1.669 RESID 59 (I): CB 38.891 38.891 38.346 0.545 RESID 59 (I): H 7.491 7.491 7.697 -0.206 RESID 60 (Y): N 120.054 120.054 121.322 -1.268 RESID 60 (Y): HA 3.616 3.616 4.128 -0.512 RESID 60 (Y): C 178.300 178.300 176.999 1.301 RESID 60 (Y): CA 62.789 62.789 61.977 0.812 RESID 60 (Y): CB 37.908 37.908 38.030 -0.122 RESID 60 (Y): H 8.579 8.579 8.992 -0.413 RESID 61 (N): N 118.196 118.196 116.682 1.514 RESID 61 (N): HA 4.069 4.069 4.328 -0.259 RESID 61 (N): C 177.400 177.400 176.117 1.283 RESID 61 (N): CA 56.137 56.137 56.193 -0.056 RESID 61 (N): CB 37.892 37.892 38.678 -0.786 RESID 61 (N): H 8.423 8.423 8.329 0.094 RESID 62 (N): N 119.601 119.601 116.091 3.510 RESID 62 (N): HA 4.386 4.386 4.722 -0.336 RESID 62 (N): CA 55.792 55.792 54.887 0.905 RESID 62 (N): CB 38.785 38.785 39.622 -0.837 RESID 62 (N): H 7.842 7.842 7.844 -0.002 RESID 63 (V): N 119.736 119.736 120.510 -0.774 RESID 63 (V): HA 3.578 3.578 4.059 -0.481 RESID 63 (V): CA 65.435 65.435 64.513 0.922 RESID 63 (V): CB 31.940 31.940 32.728 -0.788 RESID 63 (V): H 8.236 8.236 7.912 0.324 RESID 64 (T): N 106.873 106.873 110.959 -4.086 RESID 64 (T): HA 3.741 3.741 4.875 -1.134 RESID 64 (T): C 176.700 176.700 175.962 0.738 RESID 64 (T): CA 63.553 63.553 60.399 3.154 RESID 64 (T): CB 69.964 69.964 69.125 0.839 RESID 64 (T): H 7.489 7.489 7.686 -0.197 RESID 65 (K): N 117.048 117.048 125.834 -8.786 RESID 65 (K): HA 3.834 3.834 4.215 -0.381 RESID 65 (K): C 176.900 176.900 176.633 0.267 RESID 65 (K): CA 57.080 57.080 55.297 1.782 RESID 65 (K): CB 30.114 30.114 30.366 -0.252 RESID 65 (K): H 7.486 7.486 9.054 -1.568 RESID 66 (G): N 105.864 105.864 106.395 -0.531 RESID 66 (G): C 175.300 175.300 173.818 1.482 RESID 66 (G): CA 45.113 45.113 44.670 0.443 RESID 66 (G): H 7.916 7.916 7.558 0.358 RESID 67 (E): N 120.432 120.432 119.503 0.929 RESID 67 (E): HA 4.199 4.199 4.453 -0.254 RESID 67 (E): C 175.900 175.900 174.514 1.386 RESID 67 (E): CA 56.148 56.148 53.861 2.287 RESID 67 (E): CB 30.096 30.096 32.699 -2.603 RESID 67 (E): H 7.497 7.497 8.199 -0.702 RESID 68 (N): N 119.053 119.053 120.812 -1.759 RESID 68 (N): HA 4.684 4.684 5.427 -0.743 RESID 68 (N): C 174.600 174.600 174.949 -0.349 RESID 68 (N): CA 53.020 53.020 52.562 0.458 RESID 68 (N): CB 37.355 37.355 39.044 -1.689 RESID 68 (N): H 8.575 8.575 8.597 -0.022 RESID 69 (G): N 110.097 110.097 113.386 -3.289 RESID 69 (G): C 171.800 171.800 172.814 -1.014 RESID 69 (G): CA 43.903 43.903 44.688 -0.784 RESID 69 (G): H 7.195 7.195 8.320 -1.125 RESID 70 (V): N 121.816 121.816 117.101 4.715 RESID 70 (V): HA 3.542 3.542 4.504 -0.962 RESID 70 (V): C 175.200 175.200 175.118 0.082 RESID 70 (V): CA 62.807 62.807 60.079 2.728 RESID 70 (V): CB 32.625 32.625 31.190 1.435 RESID 70 (V): H 9.166 9.166 8.465 0.701 RESID 71 (S): N 124.469 124.469 122.301 2.168 RESID 71 (S): HA 4.719 4.719 4.768 -0.049 RESID 71 (S): C 174.700 174.700 175.846 -1.146 RESID 71 (S): CA 56.645 56.645 56.650 -0.005 RESID 71 (S): CB 65.072 65.072 65.111 -0.039 RESID 71 (S): H 8.748 8.748 7.718 1.030 RESID 72 (F): N 123.011 123.011 117.692 5.319 RESID 72 (F): HA 3.637 3.637 4.420 -0.783 RESID 72 (F): C 176.800 176.800 176.706 0.094 RESID 72 (F): CA 61.722 61.722 60.392 1.330 RESID 72 (F): CB 38.009 38.009 38.220 -0.211 RESID 72 (F): H 9.167 9.167 8.340 0.827 RESID 73 (D): N 116.787 116.787 119.576 -2.789 RESID 73 (D): HA 3.941 3.941 4.400 -0.459 RESID 73 (D): C 178.900 178.900 178.112 0.788 RESID 73 (D): CA 57.564 57.564 56.573 0.991 RESID 73 (D): CB 40.400 40.400 41.295 -0.895 RESID 73 (D): H 8.256 8.256 7.158 1.098 RESID 74 (N): N 119.445 119.445 119.411 0.034 RESID 74 (N): HA 4.452 4.452 4.388 0.064 RESID 74 (N): C 177.600 177.600 177.799 -0.199 RESID 74 (N): CA 55.282 55.282 56.401 -1.119 RESID 74 (N): CB 37.071 37.071 38.602 -1.532 RESID 74 (N): H 7.566 7.566 7.497 0.069 RESID 75 (Y): N 125.730 125.730 120.858 4.872 RESID 75 (Y): HA 3.835 3.835 4.157 -0.322 RESID 75 (Y): C 176.200 176.200 177.675 -1.475 RESID 75 (Y): CA 62.040 62.040 62.347 -0.307 RESID 75 (Y): CB 38.956 38.956 38.490 0.466 RESID 75 (Y): H 8.566 8.566 8.626 -0.060 RESID 76 (V): N 119.563 119.563 118.510 1.053 RESID 76 (V): HA 2.514 2.514 3.588 -1.074 RESID 76 (V): C 177.100 177.100 178.479 -1.379 RESID 76 (V): CA 66.698 66.698 66.221 0.477 RESID 76 (V): CB 31.477 31.477 31.313 0.164 RESID 76 (V): H 8.183 8.183 7.749 0.434 RESID 77 (Q): N 116.604 116.604 117.576 -0.972 RESID 77 (Q): HA 3.666 3.666 4.052 -0.386 RESID 77 (Q): C 177.700 177.700 177.016 0.684 RESID 77 (Q): CA 58.942 58.942 58.122 0.820 RESID 77 (Q): CB 28.026 28.026 28.122 -0.096 RESID 77 (Q): H 7.252 7.252 8.546 -1.294 RESID 78 (Y): N 119.637 119.637 118.757 0.880 RESID 78 (Y): HA 4.089 4.089 4.402 -0.313 RESID 78 (Y): C 177.300 177.300 177.034 0.266 RESID 78 (Y): CA 61.104 61.104 60.072 1.032 RESID 78 (Y): CB 38.676 38.676 39.690 -1.014 RESID 78 (Y): H 7.546 7.546 7.574 -0.028 RESID 79 (M): N 117.108 117.108 119.253 -2.145 RESID 79 (M): HA 3.733 3.733 3.912 -0.179 RESID 79 (M): C 169.500 169.500 177.977 -8.477 RESID 79 (M): CA 55.881 55.881 59.274 -3.393 RESID 79 (M): CB 31.061 31.061 33.180 -2.119 RESID 79 (M): H 8.167 8.167 8.836 -0.669 RESID 80 (K): N 120.568 120.568 118.976 1.592 RESID 80 (K): HA 3.958 3.958 4.548 -0.590 RESID 80 (K): C 178.100 178.100 179.312 -1.212 RESID 80 (K): CA 58.844 58.844 58.546 0.298 RESID 80 (K): CB 32.027 32.027 32.245 -0.218 RESID 80 (K): H 8.287 8.287 8.291 -0.004 RESID 81 (E): N 119.434 119.434 120.679 -1.245 RESID 81 (E): HA 3.987 3.987 4.067 -0.080 RESID 81 (E): C 178.400 178.400 178.087 0.313 RESID 81 (E): CA 58.205 58.205 59.422 -1.217 RESID 81 (E): CB 29.297 29.297 29.399 -0.102 RESID 81 (E): H 7.466 7.466 7.699 -0.233 RESID 82 (K): N 119.075 119.075 118.383 0.692 RESID 82 (K): HA 3.944 3.944 3.967 -0.023 RESID 82 (K): CA 56.567 56.567 57.901 -1.334 RESID 82 (K): CB 31.055 31.055 31.914 -0.859 RESID 82 (K): H 7.665 7.665 7.855 -0.190 RESID 83 (N): N 118.984 118.984 115.834 3.150 RESID 83 (N): HA 4.533 4.533 4.580 -0.047 RESID 83 (N): C 177.400 177.400 176.936 0.464 RESID 83 (N): CA 54.286 54.286 55.638 -1.352 RESID 83 (N): CB 39.094 39.094 38.605 0.489 RESID 83 (N): H 7.873 7.873 8.115 -0.242 RESID 84 (D): N 121.016 121.016 120.603 0.413 RESID 84 (D): HA 4.482 4.482 4.436 0.046 RESID 84 (D): CA 54.956 54.956 56.024 -1.068 RESID 84 (D): CB 40.994 40.994 39.858 1.136 RESID 84 (D): H 7.934 7.934 7.583 0.351 RESID 85 (E): N 120.466 120.466 117.756 2.710 RESID 85 (E): HA 4.107 4.107 4.096 0.011 RESID 85 (E): CA 56.722 56.722 57.772 -1.050 RESID 85 (E): CB 30.231 30.231 29.831 0.400 RESID 85 (E): H 7.866 7.866 7.759 0.107 RESID 86 (N): N 120.117 120.117 118.629 1.488 RESID 86 (N): HA 4.752 4.752 5.132 -0.380 RESID 86 (N): CA 51.239 51.239 51.370 -0.131 RESID 86 (N): CB 38.680 38.680 38.928 -0.248 RESID 86 (N): H 8.025 8.025 7.570 0.455 RESID 87 (P): HA 4.358 4.358 4.500 -0.142 RESID 87 (P): CA 62.726 62.726 63.110 -0.384 RESID 87 (P): CB 31.865 31.865 32.330 -0.465 RESID 88 (S): N 117.728 117.728 116.682 1.046 RESID 88 (S): CA 56.104 56.104 56.101 0.003 RESID 88 (S): CB 63.529 63.529 62.978 0.550 RESID 88 (S): H 8.127 8.127 8.874 -0.747 RESID 89 (P): HA 4.118 4.118 4.596 -0.478 RESID 89 (P): C 178.100 178.100 176.965 1.135 RESID 89 (P): CA 65.267 65.267 62.751 2.516 RESID 89 (P): CB 31.768 31.768 31.533 0.235 RESID 90 (E): N 118.598 118.598 120.455 -1.857 RESID 90 (E): HA 4.013 4.013 3.963 0.050 RESID 90 (E): C 178.500 178.500 178.344 0.156 RESID 90 (E): CA 59.204 59.204 59.358 -0.154 RESID 90 (E): CB 29.188 29.188 27.992 1.196 RESID 90 (E): H 8.457 8.457 8.822 -0.365 RESID 91 (Q): N 120.629 120.629 119.008 1.621 RESID 91 (Q): HA 4.060 4.060 4.250 -0.190 RESID 91 (Q): C 178.200 178.200 178.401 -0.201 RESID 91 (Q): CA 57.928 57.928 58.275 -0.347 RESID 91 (Q): CB 28.938 28.938 27.960 0.978 RESID 91 (Q): H 7.823 7.823 8.449 -0.626 RESID 92 (L): N 120.262 120.262 120.983 -0.721 RESID 92 (L): HA 3.701 3.701 4.098 -0.397 RESID 92 (L): C 177.700 177.700 178.438 -0.738 RESID 92 (L): CA 57.184 57.184 57.565 -0.381 RESID 92 (L): CB 41.137 41.137 41.714 -0.577 RESID 92 (L): H 7.962 7.962 7.775 0.187 RESID 93 (N): N 117.378 117.378 115.731 1.647 RESID 93 (N): HA 4.401 4.401 4.426 -0.025 RESID 93 (N): C 177.600 177.600 177.727 -0.127 RESID 93 (N): CA 56.630 56.630 56.218 0.412 RESID 93 (N): CB 38.732 38.732 38.375 0.357 RESID 93 (N): H 8.258 8.258 8.219 0.039 RESID 94 (E): N 120.196 120.196 121.275 -1.079 RESID 94 (E): HA 4.032 4.032 4.169 -0.137 RESID 94 (E): C 178.800 178.800 178.996 -0.196 RESID 94 (E): CA 59.097 59.097 58.905 0.192 RESID 94 (E): CB 29.446 29.446 29.971 -0.526 RESID 94 (E): H 7.732 7.732 7.650 0.082 RESID 95 (I): N 120.690 120.690 119.725 0.965 RESID 95 (I): HA 3.746 3.746 3.871 -0.125 RESID 95 (I): C 178.500 178.500 178.174 0.326 RESID 95 (I): CA 64.361 64.361 62.897 1.464 RESID 95 (I): CB 38.351 38.351 36.887 1.464 RESID 95 (I): H 7.655 7.655 8.510 -0.855 RESID 96 (F): N 119.593 119.593 120.280 -0.687 RESID 96 (F): HA 4.208 4.208 4.048 0.160 RESID 96 (F): C 177.500 177.500 177.277 0.223 RESID 96 (F): CA 58.841 58.841 61.875 -3.034 RESID 96 (F): CB 37.592 37.592 39.204 -1.612 RESID 96 (F): H 8.372 8.372 8.212 0.160 RESID 97 (S): N 113.979 113.979 111.974 2.005 RESID 97 (S): HA 4.131 4.131 4.354 -0.223 RESID 97 (S): C 175.900 175.900 175.450 0.450 RESID 97 (S): CA 61.348 61.348 60.005 1.343 RESID 97 (S): CB 63.133 63.133 62.706 0.427 RESID 97 (S): H 8.066 8.066 8.037 0.029 RESID 98 (T): N 114.590 114.590 116.533 -1.943 RESID 98 (T): HA 4.218 4.218 4.301 -0.083 RESID 98 (T): C 176.000 176.000 175.627 0.373 RESID 98 (T): CA 64.178 64.178 65.375 -1.197 RESID 98 (T): CB 69.359 69.359 69.599 -0.240 RESID 98 (T): H 7.558 7.558 7.631 -0.073 RESID 99 (I): N 119.971 119.971 117.133 2.838 RESID 99 (I): HA 4.022 4.022 4.086 -0.064 RESID 99 (I): C 176.200 176.200 176.561 -0.361 RESID 99 (I): CA 62.832 62.832 62.500 0.332 RESID 99 (I): CB 38.723 38.723 38.054 0.669 RESID 99 (I): H 7.710 7.710 7.939 -0.229 RESID 100 (A): N 124.270 124.270 121.774 2.496 RESID 100 (A): HA 4.118 4.118 4.106 0.012 RESID 100 (A): CA 52.661 52.661 51.709 0.952 RESID 100 (A): CB 18.923 18.923 18.230 0.693 RESID 100 (A): H 8.022 8.022 7.523 0.499 RESID 101 (A): N 121.274 121.274 121.843 -0.569 RESID 101 (A): HA 4.109 4.109 4.054 0.055 RESID 101 (A): CA 53.408 53.408 52.941 0.467 RESID 101 (A): CB 18.232 18.232 17.182 1.050 RESID 101 (A): H 7.453 7.453 7.957 -0.504 RESID 102 (G): N 108.895 108.895 111.857 -2.962 RESID 102 (G): C 174.400 174.400 174.022 0.378 RESID 102 (G): CA 45.494 45.494 45.385 0.109 RESID 102 (G): H 8.505 8.505 8.379 0.126 RESID 103 (K): N 120.273 120.273 121.120 -0.847 RESID 103 (K): HA 4.492 4.492 4.586 -0.094 RESID 103 (K): C 176.400 176.400 176.245 0.155 RESID 103 (K): CA 55.928 55.928 55.169 0.760 RESID 103 (K): CB 33.927 33.927 34.204 -0.277 RESID 103 (K): H 7.840 7.840 7.610 0.230 RESID 104 (D): N 120.706 120.706 125.764 -5.058 RESID 104 (D): HA 4.499 4.499 4.318 0.181 RESID 104 (D): C 175.300 175.300 176.489 -1.189 RESID 104 (D): CA 54.989 54.989 56.581 -1.592 RESID 104 (D): CB 41.292 41.292 40.923 0.368 RESID 104 (D): H 8.533 8.533 8.780 -0.247 RESID 105 (S): N 111.957 111.957 115.036 -3.079 RESID 105 (S): HA 4.798 4.798 4.684 0.114 RESID 105 (S): C 174.400 174.400 173.800 0.600 RESID 105 (S): CA 57.085 57.085 57.617 -0.532 RESID 105 (S): CB 64.825 64.825 64.020 0.805 RESID 105 (S): H 7.593 7.593 7.960 -0.367 RESID 106 (I): N 117.998 117.998 126.555 -8.557 RESID 106 (I): HA 4.881 4.881 4.354 0.527 RESID 106 (I): CA 58.828 58.828 60.809 -1.981 RESID 106 (I): CB 41.368 41.368 39.878 1.490 RESID 106 (I): H 8.603 8.603 8.138 0.465 RESID 107 (T): HA 4.861 4.861 4.911 -0.050 RESID 107 (T): CA 59.889 59.889 59.591 0.298 RESID 107 (T): CB 72.297 72.297 72.102 0.195 RESID 108 (E): N 122.308 122.308 122.453 -0.145 RESID 108 (E): HA 3.977 3.977 3.677 0.300 RESID 108 (E): CA 60.890 60.890 60.950 -0.061 RESID 108 (E): CB 29.526 29.526 29.034 0.492 RESID 108 (E): H 9.466 9.466 9.340 0.126 RESID 109 (T): N 115.054 115.054 107.145 7.909 RESID 109 (T): HA 3.996 3.996 4.142 -0.146 RESID 109 (T): CA 66.447 66.447 65.618 0.829 RESID 109 (T): CB 68.440 68.440 67.722 0.718 RESID 109 (T): H 8.056 8.056 8.317 -0.261 RESID 110 (D): N 122.782 122.782 122.819 -0.037 RESID 110 (D): HA 4.239 4.239 4.540 -0.300 RESID 110 (D): CA 57.660 57.660 56.648 1.012 RESID 110 (D): CB 41.009 41.009 41.199 -0.190 RESID 110 (D): H 7.724 7.724 7.822 -0.098 RESID 111 (M): N 118.815 118.815 117.894 0.921 RESID 111 (M): HA 3.697 3.697 4.310 -0.613 RESID 111 (M): CA 60.349 60.349 58.869 1.480 RESID 111 (M): CB 34.330 34.330 33.476 0.854 RESID 111 (M): H 7.838 7.838 7.739 0.099 RESID 112 (Q): N 119.936 119.936 119.524 0.412 RESID 112 (Q): HA 4.003 4.003 3.938 0.065 RESID 112 (Q): CA 58.941 58.941 59.253 -0.312 RESID 112 (Q): CB 28.308 28.308 28.702 -0.394 RESID 112 (Q): H 8.306 8.306 8.748 -0.442 RESID 113 (K): N 122.060 122.060 117.476 4.584 RESID 113 (K): HA 3.978 3.978 4.145 -0.167 RESID 113 (K): CA 58.991 58.991 56.687 2.304 RESID 113 (K): CB 32.169 32.169 31.823 0.346 RESID 113 (K): H 8.372 8.372 7.647 0.725 RESID 114 (A): N 119.673 119.673 120.006 -0.333 RESID 114 (A): HA 4.253 4.253 4.355 -0.102 RESID 114 (A): C 177.400 177.400 177.850 -0.450 RESID 114 (A): CA 52.116 52.116 52.095 0.021 RESID 114 (A): CB 19.202 19.202 18.351 0.851 RESID 114 (A): H 7.403 7.403 7.385 0.018 RESID 115 (G): N 131.200 131.200 106.758 24.442 RESID 115 (G): C 175.300 175.300 174.242 1.058 RESID 115 (G): CA 45.484 45.484 45.214 0.270 RESID 115 (G): H 7.735 7.735 7.844 -0.109 RESID 116 (M): N 118.811 118.811 119.849 -1.038 RESID 116 (M): HA 4.225 4.225 4.572 -0.347 RESID 116 (M): C 175.600 175.600 175.752 -0.152 RESID 116 (M): CA 56.950 56.950 55.389 1.561 RESID 116 (M): CB 33.851 33.851 34.249 -0.398 RESID 116 (M): H 7.489 7.489 7.453 0.036 RESID 117 (S): N 118.393 118.393 116.325 2.068 RESID 117 (S): HA 4.374 4.374 4.734 -0.360 RESID 117 (S): C 174.800 174.800 175.564 -0.764 RESID 117 (S): CA 56.930 56.930 56.537 0.393 RESID 117 (S): CB 65.623 65.623 65.322 0.301 RESID 117 (S): H 8.537 8.537 8.616 -0.079 RESID 118 (A): N 124.185 124.185 125.806 -1.621 RESID 118 (A): HA 3.946 3.946 4.239 -0.293 RESID 118 (A): C 170.200 170.200 179.438 -9.238 RESID 118 (A): CA 55.627 55.627 54.724 0.903 RESID 118 (A): CB 17.964 17.964 18.370 -0.406 RESID 118 (A): H 8.824 8.824 8.874 -0.050 RESID 119 (E): N 117.484 117.484 118.685 -1.201 RESID 119 (E): HA 3.954 3.954 4.141 -0.187 RESID 119 (E): C 169.700 169.700 177.866 -8.166 RESID 119 (E): CA 60.016 60.016 58.785 1.231 RESID 119 (E): CB 28.990 28.990 28.408 0.582 RESID 119 (E): H 8.747 8.747 8.851 -0.104 RESID 120 (Q): N 121.575 121.575 118.368 3.207 RESID 120 (Q): HA 3.932 3.932 4.281 -0.349 RESID 120 (Q): C 177.900 177.900 178.272 -0.372 RESID 120 (Q): CA 59.022 59.022 57.864 1.158 RESID 120 (Q): CB 28.870 28.870 29.842 -0.972 RESID 120 (Q): H 7.716 7.716 7.743 -0.027 RESID 121 (I): N 120.829 120.829 121.303 -0.474 RESID 121 (I): HA 3.511 3.511 3.645 -0.134 RESID 121 (I): CA 65.948 65.948 65.407 0.541 RESID 121 (I): CB 38.026 38.026 37.900 0.126 RESID 121 (I): H 8.282 8.282 7.991 0.291 RESID 122 (E): N 119.183 119.183 117.290 1.893 RESID 122 (E): HA 3.760 3.760 4.025 -0.265 RESID 122 (E): C 178.900 178.900 178.726 0.174 RESID 122 (E): CA 59.188 59.188 58.831 0.357 RESID 122 (E): CB 28.963 28.963 28.900 0.063 RESID 122 (E): H 8.192 8.192 8.293 -0.101 RESID 123 (Y): N 120.766 120.766 121.065 -0.299 RESID 123 (Y): HA 4.010 4.010 4.277 -0.267 RESID 123 (Y): C 177.700 177.700 177.166 0.534 RESID 123 (Y): CA 61.797 61.797 61.638 0.159 RESID 123 (Y): CB 37.919 37.919 38.842 -0.923 RESID 123 (Y): H 7.637 7.637 7.707 -0.070 RESID 124 (V): N 122.269 122.269 119.331 2.938 RESID 124 (V): HA 3.139 3.139 3.536 -0.397 RESID 124 (V): C 170.900 170.900 178.414 -7.514 RESID 124 (V): CA 67.172 67.172 66.546 0.626 RESID 124 (V): CB 31.308 31.308 30.739 0.569 RESID 124 (V): H 7.976 7.976 8.365 -0.389 RESID 125 (K): N 117.140 117.140 117.730 -0.590 RESID 125 (K): HA 3.189 3.189 4.032 -0.843 RESID 125 (K): CA 58.878 58.878 59.619 -0.741 RESID 125 (K): CB 32.179 32.179 32.091 0.088 RESID 125 (K): H 7.967 7.967 8.280 -0.313 RESID 126 (A): N 118.076 118.076 120.065 -1.989 RESID 126 (A): HA 4.174 4.174 4.437 -0.263 RESID 126 (A): C 178.500 178.500 178.274 0.226 RESID 126 (A): CA 52.910 52.910 53.807 -0.897 RESID 126 (A): CB 19.425 19.425 19.629 -0.204 RESID 126 (A): H 7.386 7.386 7.480 -0.094 RESID 127 (N): N 114.608 114.608 116.038 -1.430 RESID 127 (N): HA 4.647 4.647 4.429 0.218 RESID 127 (N): C 173.900 173.900 176.459 -2.559 RESID 127 (N): CA 54.749 54.749 55.261 -0.512 RESID 127 (N): CB 41.696 41.696 38.852 2.844 RESID 127 (N): H 7.276 7.276 8.100 -0.824 RESID 128 (L): N 122.909 122.909 120.143 2.766 RESID 128 (L): HA 4.529 4.529 4.725 -0.196 RESID 128 (L): CA 53.867 53.867 52.230 1.637 RESID 128 (L): CB 41.539 41.539 40.292 1.247 RESID 128 (L): H 7.985 7.985 8.161 -0.176 RESID 129 (P): HA 4.448 4.448 4.446 0.002 RESID 129 (P): C 177.500 177.500 177.275 0.225 RESID 129 (P): CA 62.193 62.193 63.414 -1.221 RESID 129 (P): CB 32.142 32.142 29.483 2.659 RESID 130 (Q): N 122.257 122.257 116.646 5.611 RESID 130 (Q): HA 4.110 4.110 3.798 0.312 RESID 130 (Q): CA 56.201 56.201 57.273 -1.072 RESID 130 (Q): CB 30.013 30.013 28.680 1.333 RESID 130 (Q): H 8.493 8.493 8.435 0.058 RESID 131 (K): N 125.905 125.905 119.113 6.792 RESID 131 (K): HA 4.181 4.181 4.379 -0.198 RESID 131 (K): C 176.400 176.400 175.747 0.653 RESID 131 (K): CA 56.137 56.137 54.839 1.298 RESID 131 (K): CB 35.078 35.078 30.986 4.092 RESID 131 (K): H 8.180 8.180 7.684 0.496 RESID 132 (G): N 123.073 123.073 113.852 9.221 RESID 132 (G): H 8.071 8.071 7.882 0.189 RESID 133 (D): CA 54.013 54.013 55.327 -1.314 RESID 133 (D): CB 40.622 40.622 40.915 -0.293 RESID 134 (G): N 108.689 108.689 106.378 2.311 RESID 134 (G): CA 45.194 45.194 44.966 0.228 RESID 134 (G): H 7.729 7.729 7.871 -0.142 RESID 135 (Y): HA 4.723 4.723 4.720 0.003 RESID 135 (Y): C 175.300 175.300 175.097 0.203 RESID 135 (Y): CA 58.138 58.138 57.108 1.030 RESID 135 (Y): CB 40.943 40.943 40.557 0.386 RESID 136 (D): N 122.768 122.768 121.425 1.343 RESID 136 (D): HA 4.547 4.547 4.512 0.035 RESID 136 (D): C 175.100 175.100 178.318 -3.218 RESID 136 (D): CA 52.882 52.882 55.767 -2.885 RESID 136 (D): CB 41.308 41.308 41.733 -0.425 RESID 136 (D): H 8.737 8.737 8.805 -0.068 RESID 137 (Y): N 124.052 124.052 116.510 7.542 RESID 137 (Y): HA 4.218 4.218 4.371 -0.153 RESID 137 (Y): C 176.000 176.000 176.005 -0.005 RESID 137 (Y): CA 58.786 58.786 60.176 -1.390 RESID 137 (Y): CB 38.481 38.481 37.264 1.217 RESID 137 (Y): H 7.526 7.526 8.901 -1.375 RESID 138 (A): N 124.484 124.484 121.696 2.788 RESID 138 (A): HA 3.867 3.867 3.732 0.135 RESID 138 (A): CA 54.520 54.520 53.794 0.726 RESID 138 (A): CB 18.142 18.142 17.934 0.208 RESID 138 (A): H 7.839 7.839 7.922 -0.083 RESID 139 (A): N 119.418 119.418 121.871 -2.453 RESID 139 (A): HA 4.070 4.070 4.340 -0.270 RESID 139 (A): CA 53.304 53.304 55.259 -1.955 RESID 139 (A): CB 18.856 18.856 18.397 0.459 RESID 139 (A): H 7.632 7.632 7.834 -0.202 RESID 140 (W): N 119.411 119.411 117.529 1.882 RESID 140 (W): HA 4.443 4.443 4.446 -0.003 RESID 140 (W): C 169.900 169.900 177.414 -7.514 RESID 140 (W): CA 58.403 58.403 59.679 -1.276 RESID 140 (W): CB 30.053 30.053 29.184 0.869 RESID 140 (W): H 7.618 7.618 8.299 -0.681 RESID 141 (V): N 119.003 119.003 118.196 0.807 RESID 141 (V): HA 3.788 3.788 3.351 0.437 RESID 141 (V): C 177.600 177.600 176.981 0.619 RESID 141 (V): CA 62.843 62.843 64.869 -2.026 RESID 141 (V): CB 32.438 32.438 31.471 0.967 RESID 141 (V): H 7.715 7.715 7.605 0.110 RESID 142 (K): N 123.396 123.396 118.018 5.378 RESID 142 (K): HA 4.183 4.183 4.303 -0.120 RESID 142 (K): CA 56.610 56.610 57.843 -1.233 RESID 142 (K): CB 32.952 32.952 34.021 -1.069 RESID 142 (K): H 7.655 7.655 8.037 -0.382 RESID 143 (T): N 114.838 114.838 110.616 4.222 RESID 143 (T): HA 4.262 4.262 4.304 -0.042 RESID 143 (T): CA 61.601 61.601 62.564 -0.963 RESID 143 (T): CB 69.843 69.843 69.836 0.007 RESID 143 (T): H 7.904 7.904 8.326 -0.422 N HA C CA CB H RESID 3 (S): 1.108 ----- 1.254 -3.072 -1.461 -0.705 RESID 4 (S): -1.509 -0.354 -0.443 1.078 0.356 -0.112 RESID 5 (G): -0.663 ----- 1.275 -0.052 ----- -0.502 RESID 6 (V): -0.441 0.046 ----- 0.084 -0.617 0.415 RESID 7 (T): -3.052 -0.050 ----- -0.713 0.617 -0.000 RESID 8 (A): -5.566 -0.142 ----- 0.730 -0.623 0.050 RESID 9 (E): 0.192 -0.086 -9.158 0.818 -0.618 0.796 RESID 10 (Q): 1.490 -0.687 -1.031 -0.255 0.019 0.028 RESID 11 (M): 2.632 -0.422 1.210 -0.134 -1.159 0.353 RESID 12 (Q): 3.293 -0.341 0.418 1.892 -1.582 -0.120 RESID 13 (E): -0.262 0.005 -8.792 0.038 -0.716 -0.442 RESID 14 (F): 0.113 0.650 1.610 -1.460 -1.106 -0.092 RESID 15 (K): 1.668 1.910 -0.013 0.706 0.797 1.196 RESID 16 (Q): -0.144 0.205 -9.068 0.635 -0.042 0.424 RESID 17 (S): -0.670 0.118 -1.864 -0.383 -0.526 0.318 RESID 18 (F): 5.300 -1.157 0.263 3.723 2.441 0.853 RESID 19 (D): -6.685 0.336 0.304 0.032 0.534 0.422 RESID 20 (A): 0.571 -0.104 -9.619 0.036 -0.641 -0.222 RESID 21 (F): -1.440 -0.267 -1.257 -0.335 -1.122 -0.522 RESID 22 (D): 2.124 -0.515 -0.087 -2.039 -5.490 -1.024 RESID 23 (G): -0.521 ----- -0.764 0.437 ----- -1.300 RESID 24 (N): -5.179 -0.023 0.807 -1.766 -3.453 -1.050 RESID 25 (H): -1.227 -0.350 -1.091 -0.457 -0.469 -1.424 RESID 26 (D): -3.391 0.062 ----- -1.275 1.564 -0.489 RESID 27 (G): 7.131 ----- 0.202 0.401 ----- 1.795 RESID 28 (I): 5.343 0.139 2.738 0.574 1.165 0.680 RESID 29 (L): 5.793 0.166 1.173 -0.276 -4.959 0.272 RESID 30 (D): 1.985 -0.045 -2.056 -0.541 -3.238 0.214 RESID 31 (K): -7.206 -0.680 -8.647 1.081 0.431 -0.493 RESID 32 (L): 2.410 0.077 -1.717 -0.111 -0.562 -0.804 RESID 33 (E): 7.559 -0.222 ----- 1.836 2.024 0.820 RESID 34 (F): -4.673 0.116 0.221 0.725 -1.948 0.826 RESID 35 (R): 1.993 -0.246 0.542 -0.392 -0.274 -1.467 RESID 36 (S): -0.445 -0.311 ----- 0.896 -0.599 -0.066 RESID 37 (C): 1.872 -0.332 ----- -2.048 -0.990 -0.322 RESID 38 (L): -1.181 0.073 -8.072 0.613 0.045 -0.234 RESID 39 (S): -0.538 -0.513 0.850 0.405 -0.553 0.521 RESID 40 (S): -0.332 -0.057 -0.278 0.298 -0.241 -0.236 RESID 41 (M): 0.280 -0.062 -0.164 0.378 1.204 -0.351 RESID 42 (G): 0.025 ----- 0.380 0.034 ----- 0.029 RESID 43 (L): -1.575 -0.251 -0.387 -0.610 0.048 -0.443 RESID 44 (I): -3.388 -0.009 -0.055 -1.265 2.380 -0.531 RESID 45 (D): -3.192 -0.304 0.467 2.045 -3.778 -0.070 RESID 46 (I): 0.173 -0.216 0.032 0.404 2.529 -0.448 RESID 47 (D): -2.659 0.201 -0.707 -3.002 0.351 -0.043 RESID 48 (F): 4.497 -0.407 1.984 2.927 1.026 0.696 RESID 49 (T): -7.698 0.141 0.248 -1.929 1.466 -0.257 RESID 50 (G): -3.256 ----- ----- 0.676 ----- -0.303 RESID 51 (G): -1.306 ----- ----- -0.003 ----- 0.261 RESID 52 (E): 0.971 -0.208 -0.667 1.652 -0.371 0.208 RESID 53 (D): 6.945 0.066 -0.357 -1.159 1.555 -0.105 RESID 54 (A): 1.394 -0.249 -8.702 0.668 0.005 -0.680 RESID 55 (Q): 0.038 -0.165 0.731 -0.349 -0.475 0.421 RESID 56 (Y): 0.191 -0.087 -0.459 1.935 -0.193 0.303 RESID 57 (D): -0.352 -0.201 -0.266 -0.222 -0.241 0.280 RESID 58 (A): -1.916 -0.096 -8.953 0.119 -0.623 -0.678 RESID 59 (I): 2.375 -0.321 0.525 1.669 0.545 -0.206 RESID 60 (Y): -1.268 -0.512 1.301 0.812 -0.122 -0.413 RESID 61 (N): 1.514 -0.259 1.283 -0.056 -0.786 0.094 RESID 62 (N): 3.510 -0.336 ----- 0.905 -0.837 -0.002 RESID 63 (V): -0.774 -0.481 ----- 0.922 -0.788 0.324 RESID 64 (T): -4.086 -1.134 0.738 3.154 0.839 -0.197 RESID 65 (K): -8.786 -0.381 0.267 1.782 -0.252 -1.568 RESID 66 (G): -0.531 ----- 1.482 0.443 ----- 0.358 RESID 67 (E): 0.929 -0.254 1.386 2.287 -2.603 -0.702 RESID 68 (N): -1.759 -0.743 -0.349 0.458 -1.689 -0.022 RESID 69 (G): -3.289 ----- -1.014 -0.784 ----- -1.125 RESID 70 (V): 4.715 -0.962 0.082 2.728 1.435 0.701 RESID 71 (S): 2.168 -0.049 -1.146 -0.005 -0.039 1.030 RESID 72 (F): 5.319 -0.783 0.094 1.330 -0.211 0.827 RESID 73 (D): -2.789 -0.459 0.788 0.991 -0.895 1.098 RESID 74 (N): 0.034 0.064 -0.199 -1.119 -1.532 0.069 RESID 75 (Y): 4.872 -0.322 -1.475 -0.307 0.466 -0.060 RESID 76 (V): 1.053 -1.074 -1.379 0.477 0.164 0.434 RESID 77 (Q): -0.972 -0.386 0.684 0.820 -0.096 -1.294 RESID 78 (Y): 0.880 -0.313 0.266 1.032 -1.014 -0.028 RESID 79 (M): -2.145 -0.179 -8.477 -3.393 -2.119 -0.669 RESID 80 (K): 1.592 -0.590 -1.212 0.298 -0.218 -0.004 RESID 81 (E): -1.245 -0.080 0.313 -1.217 -0.102 -0.233 RESID 82 (K): 0.692 -0.023 ----- -1.334 -0.859 -0.190 RESID 83 (N): 3.150 -0.047 0.464 -1.352 0.489 -0.242 RESID 84 (D): 0.413 0.046 ----- -1.068 1.136 0.351 RESID 85 (E): 2.710 0.011 ----- -1.050 0.400 0.107 RESID 86 (N): 1.488 -0.380 ----- -0.131 -0.248 0.455 RESID 87 (P): ----- -0.142 ----- -0.384 -0.465 ----- RESID 88 (S): 1.046 ----- ----- 0.003 0.550 -0.747 RESID 89 (P): ----- -0.478 1.135 2.516 0.235 ----- RESID 90 (E): -1.857 0.050 0.156 -0.154 1.196 -0.365 RESID 91 (Q): 1.621 -0.190 -0.201 -0.347 0.978 -0.626 RESID 92 (L): -0.721 -0.397 -0.738 -0.381 -0.577 0.187 RESID 93 (N): 1.647 -0.025 -0.127 0.412 0.357 0.039 RESID 94 (E): -1.079 -0.137 -0.196 0.192 -0.526 0.082 RESID 95 (I): 0.965 -0.125 0.326 1.464 1.464 -0.855 RESID 96 (F): -0.687 0.160 0.223 -3.034 -1.612 0.160 RESID 97 (S): 2.005 -0.223 0.450 1.343 0.427 0.029 RESID 98 (T): -1.943 -0.083 0.373 -1.197 -0.240 -0.073 RESID 99 (I): 2.838 -0.064 -0.361 0.332 0.669 -0.229 RESID 100 (A): 2.496 0.012 ----- 0.952 0.693 0.499 RESID 101 (A): -0.569 0.055 ----- 0.467 1.050 -0.504 RESID 102 (G): -2.962 ----- 0.378 0.109 ----- 0.126 RESID 103 (K): -0.847 -0.094 0.155 0.760 -0.277 0.230 RESID 104 (D): -5.058 0.181 -1.189 -1.592 0.368 -0.247 RESID 105 (S): -3.079 0.114 0.600 -0.532 0.805 -0.367 RESID 106 (I): -8.557 0.527 ----- -1.981 1.490 0.465 RESID 107 (T): ----- -0.050 ----- 0.298 0.195 ----- RESID 108 (E): -0.145 0.300 ----- -0.061 0.492 0.126 RESID 109 (T): 7.909 -0.146 ----- 0.829 0.718 -0.261 RESID 110 (D): -0.037 -0.300 ----- 1.012 -0.190 -0.098 RESID 111 (M): 0.921 -0.613 ----- 1.480 0.854 0.099 RESID 112 (Q): 0.412 0.065 ----- -0.312 -0.394 -0.442 RESID 113 (K): 4.584 -0.167 ----- 2.304 0.346 0.725 RESID 114 (A): -0.333 -0.102 -0.450 0.021 0.851 0.018 RESID 115 (G): 24.442 ----- 1.058 0.270 ----- -0.109 RESID 116 (M): -1.038 -0.347 -0.152 1.561 -0.398 0.036 RESID 117 (S): 2.068 -0.360 -0.764 0.393 0.301 -0.079 RESID 118 (A): -1.621 -0.293 -9.238 0.903 -0.406 -0.050 RESID 119 (E): -1.201 -0.187 -8.166 1.231 0.582 -0.104 RESID 120 (Q): 3.207 -0.349 -0.372 1.158 -0.972 -0.027 RESID 121 (I): -0.474 -0.134 ----- 0.541 0.126 0.291 RESID 122 (E): 1.893 -0.265 0.174 0.357 0.063 -0.101 RESID 123 (Y): -0.299 -0.267 0.534 0.159 -0.923 -0.070 RESID 124 (V): 2.938 -0.397 -7.514 0.626 0.569 -0.389 RESID 125 (K): -0.590 -0.843 ----- -0.741 0.088 -0.313 RESID 126 (A): -1.989 -0.263 0.226 -0.897 -0.204 -0.094 RESID 127 (N): -1.430 0.218 -2.559 -0.512 2.844 -0.824 RESID 128 (L): 2.766 -0.196 ----- 1.637 1.247 -0.176 RESID 129 (P): ----- 0.002 0.225 -1.221 2.659 ----- RESID 130 (Q): 5.611 0.312 ----- -1.072 1.333 0.058 RESID 131 (K): 6.792 -0.198 0.653 1.298 4.092 0.496 RESID 132 (G): 9.221 ----- ----- ----- ----- 0.189 RESID 133 (D): ----- ----- ----- -1.314 -0.293 ----- RESID 134 (G): 2.311 ----- ----- 0.228 ----- -0.142 RESID 135 (Y): ----- 0.003 0.203 1.030 0.386 ----- RESID 136 (D): 1.343 0.035 -3.218 -2.885 -0.425 -0.068 RESID 137 (Y): 7.542 -0.153 -0.005 -1.390 1.217 -1.375 RESID 138 (A): 2.788 0.135 ----- 0.726 0.208 -0.083 RESID 139 (A): -2.453 -0.270 ----- -1.955 0.459 -0.202 RESID 140 (W): 1.882 -0.003 -7.514 -1.276 0.869 -0.681 RESID 141 (V): 0.807 0.437 0.619 -2.026 0.967 0.110 RESID 142 (K): 5.378 -0.120 ----- -1.233 -1.069 -0.382 RESID 143 (T): 4.222 -0.042 ----- -0.963 0.007 -0.422 DATA CS_STAT_INFO N RMS: 3.898 ppm Count: 135 Average Difference: -0.586 +/- 3.868 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 145 Average Difference: 0.120 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 3.220 ppm Count: 104 Average Difference: 0.996 +/- 3.077 ppm DATA CS_STAT_INFO CA RMS: 1.287 ppm Count: 141 Average Difference: -0.066 +/- 1.289 ppm DATA CS_STAT_INFO CB RMS: 1.334 ppm Count: 129 Average Difference: 0.033 +/- 1.339 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 135 Average Difference: 0.081 +/- 0.549 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 172.865 6.035 RESID 2 (S): CA 57.200 57.200 58.365 -1.165 RESID 3 (S): N 121.400 121.400 117.267 4.133 RESID 3 (S): C 174.700 174.700 173.719 0.981 RESID 3 (S): CA 54.500 54.500 57.676 -3.176 RESID 3 (S): CB 63.800 63.800 66.107 -2.307 RESID 3 (S): H 7.600 7.600 8.577 -0.977 RESID 4 (S): N 118.232 118.232 121.254 -3.022 RESID 4 (S): HA 4.352 4.352 4.497 -0.145 RESID 4 (S): C 175.000 175.000 175.497 -0.497 RESID 4 (S): CA 58.739 58.739 59.514 -0.775 RESID 4 (S): CB 63.735 63.735 62.446 1.289 RESID 4 (S): H 8.245 8.245 8.876 -0.631 RESID 5 (G): N 111.015 111.015 112.940 -1.925 RESID 5 (G): C 175.900 175.900 173.494 2.406 RESID 5 (G): CA 45.178 45.178 44.708 0.470 RESID 5 (G): H 8.282 8.282 8.643 -0.361 RESID 6 (V): N 119.582 119.582 121.666 -2.084 RESID 6 (V): HA 4.336 4.336 4.470 -0.134 RESID 6 (V): CA 61.360 61.360 61.059 0.302 RESID 6 (V): CB 33.324 33.324 33.834 -0.510 RESID 6 (V): H 7.829 7.829 7.450 0.379 RESID 7 (T): N 118.152 118.152 121.225 -3.073 RESID 7 (T): HA 4.319 4.319 4.634 -0.315 RESID 7 (T): CA 61.162 61.162 59.331 1.831 RESID 7 (T): CB 71.098 71.098 70.972 0.126 RESID 7 (T): H 8.366 8.366 8.174 0.192 RESID 8 (A): N 124.443 124.443 124.793 -0.350 RESID 8 (A): HA 4.013 4.013 4.170 -0.157 RESID 8 (A): CA 55.321 55.321 55.043 0.278 RESID 8 (A): CB 17.954 17.954 18.908 -0.954 RESID 8 (A): H 8.796 8.796 8.807 -0.011 RESID 9 (E): N 118.606 118.606 118.480 0.126 RESID 9 (E): HA 3.922 3.922 3.880 0.042 RESID 9 (E): C 169.300 169.300 178.798 -9.498 RESID 9 (E): CA 60.093 60.093 59.955 0.138 RESID 9 (E): CB 28.933 28.933 28.761 0.172 RESID 9 (E): H 8.646 8.646 8.506 0.140 RESID 10 (Q): N 121.225 121.225 119.021 2.204 RESID 10 (Q): HA 3.693 3.693 4.203 -0.510 RESID 10 (Q): C 177.800 177.800 178.148 -0.348 RESID 10 (Q): CA 58.328 58.328 59.091 -0.763 RESID 10 (Q): CB 28.672 28.672 28.506 0.166 RESID 10 (Q): H 7.685 7.685 8.401 -0.716 RESID 11 (M): N 118.608 118.608 115.582 3.026 RESID 11 (M): HA 4.312 4.312 4.677 -0.365 RESID 11 (M): C 178.800 178.800 177.698 1.102 RESID 11 (M): CA 57.764 57.764 57.538 0.226 RESID 11 (M): CB 30.911 30.911 31.942 -1.031 RESID 11 (M): H 8.346 8.346 8.123 0.223 RESID 12 (Q): N 118.886 118.886 117.614 1.272 RESID 12 (Q): HA 4.054 4.054 4.237 -0.183 RESID 12 (Q): C 178.500 178.500 178.016 0.484 RESID 12 (Q): CA 58.776 58.776 58.134 0.642 RESID 12 (Q): CB 28.168 28.168 29.383 -1.215 RESID 12 (Q): H 7.737 7.737 7.700 0.037 RESID 13 (E): N 121.503 121.503 120.063 1.440 RESID 13 (E): HA 4.057 4.057 4.250 -0.193 RESID 13 (E): C 170.100 170.100 178.929 -8.829 RESID 13 (E): CA 59.477 59.477 57.899 1.578 RESID 13 (E): CB 29.118 29.118 29.866 -0.748 RESID 13 (E): H 7.614 7.614 8.126 -0.512 RESID 14 (F): N 119.656 119.656 120.821 -1.165 RESID 14 (F): HA 5.120 5.120 4.387 0.733 RESID 14 (F): C 178.400 178.400 176.806 1.594 RESID 14 (F): CA 57.878 57.878 60.645 -2.767 RESID 14 (F): CB 37.830 37.830 38.902 -1.072 RESID 14 (F): H 8.661 8.661 9.013 -0.352 RESID 15 (K): N 121.752 121.752 119.566 2.186 RESID 15 (K): HA 4.030 4.030 2.164 1.866 RESID 15 (K): C 177.600 177.600 177.580 0.020 RESID 15 (K): CA 59.095 59.095 58.382 0.713 RESID 15 (K): CB 32.008 32.008 31.239 0.769 RESID 15 (K): H 8.620 8.620 7.446 1.174 RESID 16 (Q): N 117.648 117.648 117.986 -0.338 RESID 16 (Q): HA 4.132 4.132 3.850 0.282 RESID 16 (Q): C 169.500 169.500 177.918 -8.418 RESID 16 (Q): CA 59.172 59.172 59.068 0.104 RESID 16 (Q): CB 28.548 28.548 27.991 0.557 RESID 16 (Q): H 7.994 7.994 7.270 0.724 RESID 17 (S): N 115.990 115.990 116.415 -0.425 RESID 17 (S): HA 4.353 4.353 4.308 0.046 RESID 17 (S): C 175.100 175.100 176.907 -1.807 RESID 17 (S): CA 61.404 61.404 62.022 -0.618 RESID 17 (S): CB 62.851 62.851 62.984 -0.133 RESID 17 (S): H 8.238 8.238 8.390 -0.152 RESID 18 (F): N 124.236 124.236 118.656 5.580 RESID 18 (F): HA 3.626 3.626 4.791 -1.165 RESID 18 (F): C 177.400 177.400 177.534 -0.134 RESID 18 (F): CA 62.408 62.408 58.409 3.999 RESID 18 (F): CB 40.164 40.164 38.125 2.039 RESID 18 (F): H 8.605 8.605 7.873 0.732 RESID 19 (D): N 116.393 116.393 123.415 -7.022 RESID 19 (D): HA 4.297 4.297 4.285 0.012 RESID 19 (D): C 178.900 178.900 178.426 0.474 RESID 19 (D): CA 57.151 57.151 57.669 -0.518 RESID 19 (D): CB 40.100 40.100 40.575 -0.475 RESID 19 (D): H 8.539 8.539 7.748 0.791 RESID 20 (A): N 121.291 121.291 122.186 -0.895 RESID 20 (A): HA 3.865 3.865 3.876 -0.011 RESID 20 (A): C 169.300 169.300 178.555 -9.255 RESID 20 (A): CA 54.443 54.443 54.451 -0.008 RESID 20 (A): CB 17.830 17.830 18.283 -0.453 RESID 20 (A): H 7.600 7.600 7.942 -0.342 RESID 21 (F): N 114.007 114.007 113.865 0.142 RESID 21 (F): HA 4.287 4.287 4.820 -0.533 RESID 21 (F): C 175.000 175.000 174.726 0.274 RESID 21 (F): CA 59.469 59.469 57.956 1.513 RESID 21 (F): CB 39.508 39.508 39.881 -0.373 RESID 21 (F): H 7.308 7.308 7.620 -0.312 RESID 22 (D): N 122.514 122.514 120.398 2.116 RESID 22 (D): HA 4.402 4.402 5.175 -0.773 RESID 22 (D): C 177.500 177.500 176.430 1.070 RESID 22 (D): CA 52.146 52.146 53.276 -1.130 RESID 22 (D): CB 38.170 38.170 44.335 -6.165 RESID 22 (D): H 7.356 7.356 7.757 -0.401 RESID 23 (G): N 111.760 111.760 111.339 0.421 RESID 23 (G): C 174.300 174.300 175.114 -0.814 RESID 23 (G): CA 47.327 47.327 45.420 1.907 RESID 23 (G): H 7.578 7.578 9.524 -1.946 RESID 24 (N): N 113.459 113.459 118.812 -5.353 RESID 24 (N): HA 4.578 4.578 4.630 -0.052 RESID 24 (N): C 175.100 175.100 175.813 -0.713 RESID 24 (N): CA 50.900 50.900 53.627 -2.727 RESID 24 (N): CB 36.737 36.737 39.555 -2.818 RESID 24 (N): H 7.506 7.506 8.807 -1.301 RESID 25 (H): N 115.226 115.226 114.743 0.483 RESID 25 (H): HA 4.194 4.194 4.414 -0.220 RESID 25 (H): C 174.100 174.100 173.756 0.344 RESID 25 (H): CA 56.193 56.193 57.899 -1.706 RESID 25 (H): CB 26.312 26.312 26.289 0.023 RESID 25 (H): H 7.567 7.567 9.443 -1.876 RESID 26 (D): N 118.449 118.449 119.569 -1.120 RESID 26 (D): HA 4.650 4.650 4.978 -0.328 RESID 26 (D): CA 53.145 53.145 54.330 -1.185 RESID 26 (D): CB 40.831 40.831 40.766 0.065 RESID 26 (D): H 8.209 8.209 8.081 0.128 RESID 27 (G): N 113.412 113.412 105.670 7.742 RESID 27 (G): C 172.600 172.600 172.694 -0.094 RESID 27 (G): CA 45.746 45.746 45.230 0.516 RESID 27 (G): H 10.418 10.418 8.413 2.005 RESID 28 (I): N 117.354 117.354 113.644 3.710 RESID 28 (I): HA 4.773 4.773 4.716 0.057 RESID 28 (I): C 175.500 175.500 172.479 3.021 RESID 28 (I): CA 58.674 58.674 58.092 0.582 RESID 28 (I): CB 42.992 42.992 40.875 2.117 RESID 28 (I): H 7.656 7.656 7.079 0.577 RESID 29 (L): N 126.371 126.371 120.876 5.495 RESID 29 (L): HA 5.405 5.405 5.048 0.357 RESID 29 (L): C 176.000 176.000 174.882 1.118 RESID 29 (L): CA 52.435 52.435 52.710 -0.275 RESID 29 (L): CB 41.776 41.776 46.088 -4.312 RESID 29 (L): H 8.920 8.920 8.459 0.461 RESID 30 (D): N 125.973 125.973 122.911 3.062 RESID 30 (D): HA 4.658 4.658 4.928 -0.270 RESID 30 (D): C 174.700 174.700 176.600 -1.900 RESID 30 (D): CA 52.633 52.633 52.818 -0.185 RESID 30 (D): CB 40.606 40.606 43.763 -3.157 RESID 30 (D): H 9.230 9.230 8.923 0.307 RESID 31 (K): N 116.128 116.128 123.519 -7.391 RESID 31 (K): HA 3.583 3.583 4.263 -0.680 RESID 31 (K): C 170.100 170.100 178.807 -8.707 RESID 31 (K): CA 60.769 60.769 59.579 1.190 RESID 31 (K): CB 33.070 33.070 32.563 0.507 RESID 31 (K): H 8.140 8.140 8.715 -0.575 RESID 32 (L): N 120.781 120.781 117.515 3.266 RESID 32 (L): HA 4.126 4.126 3.975 0.151 RESID 32 (L): C 177.500 177.500 178.717 -1.217 RESID 32 (L): CA 57.668 57.668 57.428 0.240 RESID 32 (L): CB 41.405 41.405 42.026 -0.621 RESID 32 (L): H 8.005 8.005 8.994 -0.989 RESID 33 (E): N 124.356 124.356 119.211 5.145 RESID 33 (E): HA 4.113 4.113 4.165 -0.052 RESID 33 (E): CA 59.037 59.037 59.071 -0.034 RESID 33 (E): CB 31.189 31.189 29.715 1.474 RESID 33 (E): H 8.790 8.790 7.847 0.943 RESID 34 (F): N 118.327 118.327 121.621 -3.294 RESID 34 (F): HA 4.300 4.300 4.384 -0.084 RESID 34 (F): C 176.500 176.500 177.105 -0.605 RESID 34 (F): CA 59.766 59.766 59.699 0.067 RESID 34 (F): CB 36.975 36.975 39.239 -2.264 RESID 34 (F): H 9.487 9.487 8.887 0.600 RESID 35 (R): N 121.806 121.806 119.225 2.581 RESID 35 (R): HA 3.118 3.118 4.055 -0.937 RESID 35 (R): C 178.700 178.700 178.135 0.565 RESID 35 (R): CA 59.739 59.739 60.358 -0.619 RESID 35 (R): CB 29.600 29.600 29.817 -0.217 RESID 35 (R): H 7.099 7.099 8.408 -1.309 RESID 36 (S): N 115.789 115.789 115.744 0.045 RESID 36 (S): HA 3.957 3.957 4.161 -0.204 RESID 36 (S): CA 61.673 61.673 61.978 -0.305 RESID 36 (S): CB 62.650 62.650 63.063 -0.413 RESID 36 (S): H 7.690 7.690 7.965 -0.275 RESID 37 (C): N 123.683 123.683 121.813 1.870 RESID 37 (C): HA 2.067 2.067 3.197 -1.130 RESID 37 (C): CA 61.148 61.148 63.453 -2.305 RESID 37 (C): CB 26.027 26.027 27.376 -1.349 RESID 37 (C): H 7.528 7.528 8.020 -0.492 RESID 38 (L): N 117.642 117.642 118.389 -0.747 RESID 38 (L): HA 3.701 3.701 3.904 -0.203 RESID 38 (L): C 170.300 170.300 178.290 -7.990 RESID 38 (L): CA 58.198 58.198 57.322 0.876 RESID 38 (L): CB 41.143 41.143 41.171 -0.028 RESID 38 (L): H 7.901 7.901 8.362 -0.461 RESID 39 (S): N 115.268 115.268 113.585 1.683 RESID 39 (S): HA 4.118 4.118 4.626 -0.508 RESID 39 (S): C 178.300 178.300 175.852 2.448 RESID 39 (S): CA 61.488 61.488 59.798 1.690 RESID 39 (S): CB 62.551 62.551 63.030 -0.479 RESID 39 (S): H 8.344 8.344 7.920 0.424 RESID 40 (S): N 119.842 119.842 117.789 2.053 RESID 40 (S): HA 4.253 4.253 4.289 -0.036 RESID 40 (S): C 175.800 175.800 175.526 0.274 RESID 40 (S): CA 61.687 61.687 60.909 0.778 RESID 40 (S): CB 63.050 63.050 63.418 -0.368 RESID 40 (S): H 7.900 7.900 7.828 0.072 RESID 41 (M): N 117.799 117.799 116.338 1.461 RESID 41 (M): HA 4.427 4.427 4.822 -0.395 RESID 41 (M): C 176.200 176.200 178.369 -2.169 RESID 41 (M): CA 56.154 56.154 55.555 0.599 RESID 41 (M): CB 34.320 34.320 33.242 1.077 RESID 41 (M): H 7.364 7.364 7.789 -0.425 RESID 42 (G): N 107.942 107.942 109.755 -1.813 RESID 42 (G): C 175.100 175.100 174.718 0.382 RESID 42 (G): CA 46.107 46.107 47.154 -1.047 RESID 42 (G): H 7.741 7.741 8.306 -0.565 RESID 43 (L): N 118.548 118.548 113.961 4.587 RESID 43 (L): HA 4.192 4.192 3.924 0.268 RESID 43 (L): C 176.200 176.200 176.051 0.149 RESID 43 (L): CA 55.772 55.772 56.446 -0.674 RESID 43 (L): CB 43.192 43.192 41.159 2.033 RESID 43 (L): H 7.721 7.721 8.156 -0.435 RESID 44 (I): N 112.479 112.479 115.120 -2.641 RESID 44 (I): HA 4.327 4.327 4.427 -0.100 RESID 44 (I): C 174.200 174.200 174.741 -0.541 RESID 44 (I): CA 58.969 58.969 59.474 -0.505 RESID 44 (I): CB 41.218 41.218 40.899 0.319 RESID 44 (I): H 7.024 7.024 7.637 -0.613 RESID 45 (D): N 123.389 123.389 123.426 -0.037 RESID 45 (D): HA 4.513 4.513 4.790 -0.277 RESID 45 (D): C 176.000 176.000 176.265 -0.265 RESID 45 (D): CA 54.284 54.284 52.753 1.531 RESID 45 (D): CB 41.201 41.201 43.758 -2.557 RESID 45 (D): H 8.424 8.424 8.693 -0.269 RESID 46 (I): N 121.098 121.098 121.818 -0.720 RESID 46 (I): HA 3.875 3.875 3.974 -0.099 RESID 46 (I): C 175.500 175.500 175.727 -0.227 RESID 46 (I): CA 61.644 61.644 62.222 -0.578 RESID 46 (I): CB 38.912 38.912 37.836 1.076 RESID 46 (I): H 7.972 7.972 8.476 -0.504 RESID 47 (D): N 123.479 123.479 129.114 -5.635 RESID 47 (D): HA 4.530 4.530 4.676 -0.146 RESID 47 (D): C 176.000 176.000 176.206 -0.206 RESID 47 (D): CA 53.801 53.801 54.752 -0.952 RESID 47 (D): CB 41.216 41.216 40.650 0.566 RESID 47 (D): H 8.138 8.138 8.258 -0.120 RESID 48 (F): N 122.260 122.260 121.373 0.887 RESID 48 (F): HA 4.534 4.534 4.283 0.251 RESID 48 (F): C 176.400 176.400 175.452 0.948 RESID 48 (F): CA 58.067 58.067 59.081 -1.014 RESID 48 (F): CB 39.188 39.188 40.011 -0.823 RESID 48 (F): H 8.174 8.174 7.879 0.295 RESID 49 (T): N 115.040 115.040 116.970 -1.930 RESID 49 (T): HA 4.188 4.188 4.140 0.048 RESID 49 (T): C 175.500 175.500 175.040 0.460 RESID 49 (T): CA 62.578 62.578 63.096 -0.518 RESID 49 (T): CB 69.866 69.866 66.978 2.888 RESID 49 (T): H 8.251 8.251 7.591 0.660 RESID 50 (G): N 111.084 111.084 116.157 -5.073 RESID 50 (G): CA 45.502 45.502 44.967 0.535 RESID 50 (G): H 7.848 7.848 9.599 -1.751 RESID 51 (G): N 109.185 109.185 110.839 -1.654 RESID 51 (G): CA 45.027 45.027 44.546 0.481 RESID 51 (G): H 8.053 8.053 8.299 -0.246 RESID 52 (E): N 121.293 121.293 120.278 1.015 RESID 52 (E): HA 4.180 4.180 3.861 0.319 RESID 52 (E): C 176.300 176.300 175.784 0.516 RESID 52 (E): CA 56.886 56.886 58.839 -1.953 RESID 52 (E): CB 30.180 30.180 28.443 1.737 RESID 52 (E): H 8.283 8.283 8.404 -0.121 RESID 53 (D): N 123.950 123.950 114.844 9.106 RESID 53 (D): HA 4.619 4.619 4.457 0.162 RESID 53 (D): C 176.200 176.200 176.000 0.200 RESID 53 (D): CA 54.205 54.205 56.264 -2.059 RESID 53 (D): CB 41.734 41.734 39.450 2.284 RESID 53 (D): H 8.653 8.653 8.315 0.338 RESID 54 (A): N 125.053 125.053 120.185 4.868 RESID 54 (A): HA 4.090 4.090 4.277 -0.187 RESID 54 (A): C 170.500 170.500 179.047 -8.547 RESID 54 (A): CA 55.025 55.025 54.067 0.958 RESID 54 (A): CB 18.681 18.681 19.078 -0.397 RESID 54 (A): H 8.274 8.274 7.602 0.672 RESID 55 (Q): N 119.004 119.004 118.491 0.513 RESID 55 (Q): HA 4.059 4.059 3.949 0.110 RESID 55 (Q): C 178.700 178.700 178.144 0.556 RESID 55 (Q): CA 58.824 58.824 59.164 -0.340 RESID 55 (Q): CB 28.216 28.216 28.207 0.009 RESID 55 (Q): H 8.223 8.223 7.883 0.340 RESID 56 (Y): N 120.546 120.546 118.503 2.043 RESID 56 (Y): HA 4.151 4.151 4.217 -0.066 RESID 56 (Y): C 176.600 176.600 177.110 -0.510 RESID 56 (Y): CA 60.802 60.802 60.786 0.016 RESID 56 (Y): CB 37.560 37.560 38.177 -0.617 RESID 56 (Y): H 8.210 8.210 8.408 -0.198 RESID 57 (D): N 119.988 119.988 120.895 -0.907 RESID 57 (D): HA 3.835 3.835 4.507 -0.672 RESID 57 (D): C 178.100 178.100 178.265 -0.165 RESID 57 (D): CA 58.013 58.013 58.687 -0.674 RESID 57 (D): CB 40.070 40.070 40.365 -0.296 RESID 57 (D): H 8.399 8.399 8.322 0.077 RESID 58 (A): N 120.051 120.051 121.821 -1.770 RESID 58 (A): HA 4.055 4.055 4.222 -0.167 RESID 58 (A): C 170.300 170.300 179.192 -8.892 RESID 58 (A): CA 55.069 55.069 54.943 0.126 RESID 58 (A): CB 17.960 17.960 18.542 -0.582 RESID 58 (A): H 7.311 7.311 8.524 -1.213 RESID 59 (I): N 120.713 120.713 118.119 2.594 RESID 59 (I): HA 3.673 3.673 3.799 -0.126 RESID 59 (I): C 177.900 177.900 177.182 0.718 RESID 59 (I): CA 65.433 65.433 64.248 1.185 RESID 59 (I): CB 38.891 38.891 38.146 0.745 RESID 59 (I): H 7.491 7.491 7.581 -0.090 RESID 60 (Y): N 120.054 120.054 121.542 -1.488 RESID 60 (Y): HA 3.616 3.616 3.931 -0.315 RESID 60 (Y): C 178.300 178.300 177.402 0.898 RESID 60 (Y): CA 62.789 62.789 61.949 0.840 RESID 60 (Y): CB 37.908 37.908 38.410 -0.502 RESID 60 (Y): H 8.579 8.579 8.714 -0.135 RESID 61 (N): N 118.196 118.196 114.812 3.384 RESID 61 (N): HA 4.069 4.069 4.341 -0.272 RESID 61 (N): C 177.400 177.400 175.935 1.465 RESID 61 (N): CA 56.137 56.137 55.900 0.237 RESID 61 (N): CB 37.892 37.892 38.544 -0.652 RESID 61 (N): H 8.423 8.423 8.523 -0.100 RESID 62 (N): N 119.601 119.601 117.527 2.074 RESID 62 (N): HA 4.386 4.386 4.585 -0.199 RESID 62 (N): CA 55.792 55.792 55.198 0.594 RESID 62 (N): CB 38.785 38.785 39.526 -0.741 RESID 62 (N): H 7.842 7.842 7.660 0.182 RESID 63 (V): N 119.736 119.736 118.972 0.764 RESID 63 (V): HA 3.578 3.578 3.939 -0.361 RESID 63 (V): CA 65.435 65.435 64.905 0.530 RESID 63 (V): CB 31.940 31.940 32.394 -0.454 RESID 63 (V): H 8.236 8.236 8.036 0.200 RESID 64 (T): N 106.873 106.873 111.499 -4.626 RESID 64 (T): HA 3.741 3.741 4.632 -0.891 RESID 64 (T): C 176.700 176.700 174.673 2.027 RESID 64 (T): CA 63.553 63.553 60.960 2.593 RESID 64 (T): CB 69.964 69.964 69.640 0.324 RESID 64 (T): H 7.489 7.489 7.667 -0.178 RESID 65 (K): N 117.048 117.048 125.130 -8.082 RESID 65 (K): HA 3.834 3.834 4.451 -0.617 RESID 65 (K): C 176.900 176.900 176.048 0.852 RESID 65 (K): CA 57.080 57.080 54.844 2.236 RESID 65 (K): CB 30.114 30.114 31.911 -1.797 RESID 65 (K): H 7.486 7.486 8.188 -0.702 RESID 66 (G): N 105.864 105.864 106.868 -1.004 RESID 66 (G): C 175.300 175.300 173.368 1.932 RESID 66 (G): CA 45.113 45.113 44.910 0.202 RESID 66 (G): H 7.916 7.916 8.091 -0.175 RESID 67 (E): N 120.432 120.432 119.591 0.841 RESID 67 (E): HA 4.199 4.199 4.425 -0.226 RESID 67 (E): C 175.900 175.900 174.906 0.994 RESID 67 (E): CA 56.148 56.148 54.866 1.282 RESID 67 (E): CB 30.096 30.096 31.944 -1.848 RESID 67 (E): H 7.497 7.497 7.791 -0.294 RESID 68 (N): N 119.053 119.053 122.815 -3.762 RESID 68 (N): HA 4.684 4.684 5.245 -0.561 RESID 68 (N): C 174.600 174.600 175.004 -0.404 RESID 68 (N): CA 53.020 53.020 52.599 0.421 RESID 68 (N): CB 37.355 37.355 38.937 -1.582 RESID 68 (N): H 8.575 8.575 8.594 -0.019 RESID 69 (G): N 110.097 110.097 114.385 -4.288 RESID 69 (G): C 171.800 171.800 173.146 -1.346 RESID 69 (G): CA 43.903 43.903 44.671 -0.768 RESID 69 (G): H 7.195 7.195 8.424 -1.229 RESID 70 (V): N 121.816 121.816 116.193 5.623 RESID 70 (V): HA 3.542 3.542 4.699 -1.157 RESID 70 (V): C 175.200 175.200 174.862 0.338 RESID 70 (V): CA 62.807 62.807 60.734 2.073 RESID 70 (V): CB 32.625 32.625 32.529 0.096 RESID 70 (V): H 9.166 9.166 8.600 0.566 RESID 71 (S): N 124.469 124.469 122.667 1.802 RESID 71 (S): HA 4.719 4.719 4.989 -0.270 RESID 71 (S): C 174.700 174.700 176.131 -1.431 RESID 71 (S): CA 56.645 56.645 57.244 -0.599 RESID 71 (S): CB 65.072 65.072 65.304 -0.232 RESID 71 (S): H 8.748 8.748 9.153 -0.405 RESID 72 (F): N 123.011 123.011 118.325 4.686 RESID 72 (F): HA 3.637 3.637 4.398 -0.761 RESID 72 (F): C 176.800 176.800 177.407 -0.607 RESID 72 (F): CA 61.722 61.722 60.184 1.538 RESID 72 (F): CB 38.009 38.009 37.982 0.027 RESID 72 (F): H 9.167 9.167 8.330 0.837 RESID 73 (D): N 116.787 116.787 120.945 -4.158 RESID 73 (D): HA 3.941 3.941 4.350 -0.409 RESID 73 (D): C 178.900 178.900 178.178 0.722 RESID 73 (D): CA 57.564 57.564 56.485 1.079 RESID 73 (D): CB 40.400 40.400 41.008 -0.608 RESID 73 (D): H 8.256 8.256 7.169 1.087 RESID 74 (N): N 119.445 119.445 118.750 0.695 RESID 74 (N): HA 4.452 4.452 4.380 0.072 RESID 74 (N): C 177.600 177.600 177.673 -0.073 RESID 74 (N): CA 55.282 55.282 56.280 -0.998 RESID 74 (N): CB 37.071 37.071 38.826 -1.755 RESID 74 (N): H 7.566 7.566 7.437 0.129 RESID 75 (Y): N 125.730 125.730 121.309 4.421 RESID 75 (Y): HA 3.835 3.835 4.162 -0.327 RESID 75 (Y): C 176.200 176.200 177.398 -1.198 RESID 75 (Y): CA 62.040 62.040 62.447 -0.407 RESID 75 (Y): CB 38.956 38.956 38.653 0.303 RESID 75 (Y): H 8.566 8.566 8.650 -0.084 RESID 76 (V): N 119.563 119.563 118.297 1.266 RESID 76 (V): HA 2.514 2.514 3.652 -1.138 RESID 76 (V): C 177.100 177.100 178.266 -1.166 RESID 76 (V): CA 66.698 66.698 66.100 0.598 RESID 76 (V): CB 31.477 31.477 30.831 0.645 RESID 76 (V): H 8.183 8.183 7.892 0.291 RESID 77 (Q): N 116.604 116.604 119.664 -3.060 RESID 77 (Q): HA 3.666 3.666 3.920 -0.254 RESID 77 (Q): C 177.700 177.700 178.228 -0.528 RESID 77 (Q): CA 58.942 58.942 59.311 -0.369 RESID 77 (Q): CB 28.026 28.026 28.698 -0.672 RESID 77 (Q): H 7.252 7.252 8.451 -1.199 RESID 78 (Y): N 119.637 119.637 120.753 -1.116 RESID 78 (Y): HA 4.089 4.089 4.284 -0.195 RESID 78 (Y): C 177.300 177.300 177.773 -0.473 RESID 78 (Y): CA 61.104 61.104 60.843 0.262 RESID 78 (Y): CB 38.676 38.676 38.439 0.237 RESID 78 (Y): H 7.546 7.546 7.772 -0.226 RESID 79 (M): N 117.108 117.108 119.935 -2.827 RESID 79 (M): HA 3.733 3.733 3.750 -0.017 RESID 79 (M): C 169.500 169.500 177.749 -8.249 RESID 79 (M): CA 55.881 55.881 57.605 -1.724 RESID 79 (M): CB 31.061 31.061 32.485 -1.424 RESID 79 (M): H 8.167 8.167 8.779 -0.612 RESID 80 (K): N 120.568 120.568 118.408 2.160 RESID 80 (K): HA 3.958 3.958 3.981 -0.023 RESID 80 (K): C 178.100 178.100 178.380 -0.280 RESID 80 (K): CA 58.844 58.844 59.007 -0.163 RESID 80 (K): CB 32.027 32.027 32.302 -0.275 RESID 80 (K): H 8.287 8.287 8.298 -0.011 RESID 81 (E): N 119.434 119.434 120.308 -0.874 RESID 81 (E): HA 3.987 3.987 4.028 -0.041 RESID 81 (E): C 178.400 178.400 178.707 -0.307 RESID 81 (E): CA 58.205 58.205 59.608 -1.403 RESID 81 (E): CB 29.297 29.297 29.353 -0.056 RESID 81 (E): H 7.466 7.466 7.642 -0.176 RESID 82 (K): N 119.075 119.075 116.959 2.116 RESID 82 (K): HA 3.944 3.944 4.179 -0.235 RESID 82 (K): CA 56.567 56.567 57.700 -1.133 RESID 82 (K): CB 31.055 31.055 31.607 -0.552 RESID 82 (K): H 7.665 7.665 7.572 0.093 RESID 83 (N): N 118.984 118.984 116.538 2.446 RESID 83 (N): HA 4.533 4.533 4.595 -0.062 RESID 83 (N): C 177.400 177.400 175.459 1.941 RESID 83 (N): CA 54.286 54.286 54.623 -0.337 RESID 83 (N): CB 39.094 39.094 38.278 0.816 RESID 83 (N): H 7.873 7.873 7.903 -0.030 RESID 84 (D): N 121.016 121.016 118.979 2.037 RESID 84 (D): HA 4.482 4.482 4.622 -0.140 RESID 84 (D): CA 54.956 54.956 56.070 -1.114 RESID 84 (D): CB 40.994 40.994 42.063 -1.069 RESID 84 (D): H 7.934 7.934 7.730 0.204 RESID 85 (E): N 120.466 120.466 117.682 2.784 RESID 85 (E): HA 4.107 4.107 4.138 -0.031 RESID 85 (E): CA 56.722 56.722 57.554 -0.832 RESID 85 (E): CB 30.231 30.231 29.866 0.364 RESID 85 (E): H 7.866 7.866 7.904 -0.038 RESID 86 (N): N 120.117 120.117 119.863 0.254 RESID 86 (N): HA 4.752 4.752 5.030 -0.278 RESID 86 (N): CA 51.239 51.239 51.852 -0.613 RESID 86 (N): CB 38.680 38.680 39.184 -0.504 RESID 86 (N): H 8.025 8.025 7.465 0.560 RESID 87 (P): HA 4.358 4.358 4.314 0.044 RESID 87 (P): CA 62.726 62.726 63.754 -1.028 RESID 87 (P): CB 31.865 31.865 31.610 0.255 RESID 88 (S): N 117.728 117.728 121.225 -3.497 RESID 88 (S): CA 56.104 56.104 57.130 -1.026 RESID 88 (S): CB 63.529 63.529 62.746 0.783 RESID 88 (S): H 8.127 8.127 8.359 -0.232 RESID 89 (P): HA 4.118 4.118 4.467 -0.349 RESID 89 (P): C 178.100 178.100 176.742 1.358 RESID 89 (P): CA 65.267 65.267 63.040 2.227 RESID 89 (P): CB 31.768 31.768 30.479 1.289 RESID 90 (E): N 118.598 118.598 121.269 -2.671 RESID 90 (E): HA 4.013 4.013 4.058 -0.045 RESID 90 (E): C 178.500 178.500 178.239 0.261 RESID 90 (E): CA 59.204 59.204 59.144 0.060 RESID 90 (E): CB 29.188 29.188 29.310 -0.122 RESID 90 (E): H 8.457 8.457 8.456 0.001 RESID 91 (Q): N 120.629 120.629 119.035 1.594 RESID 91 (Q): HA 4.060 4.060 4.239 -0.179 RESID 91 (Q): C 178.200 178.200 178.239 -0.039 RESID 91 (Q): CA 57.928 57.928 58.413 -0.485 RESID 91 (Q): CB 28.938 28.938 28.398 0.540 RESID 91 (Q): H 7.823 7.823 8.063 -0.240 RESID 92 (L): N 120.262 120.262 121.111 -0.849 RESID 92 (L): HA 3.701 3.701 3.783 -0.082 RESID 92 (L): C 177.700 177.700 177.891 -0.191 RESID 92 (L): CA 57.184 57.184 57.649 -0.465 RESID 92 (L): CB 41.137 41.137 41.445 -0.308 RESID 92 (L): H 7.962 7.962 7.930 0.032 RESID 93 (N): N 117.378 117.378 116.053 1.325 RESID 93 (N): HA 4.401 4.401 4.641 -0.240 RESID 93 (N): C 177.600 177.600 178.016 -0.416 RESID 93 (N): CA 56.630 56.630 56.091 0.539 RESID 93 (N): CB 38.732 38.732 38.329 0.403 RESID 93 (N): H 8.258 8.258 8.310 -0.052 RESID 94 (E): N 120.196 120.196 121.049 -0.853 RESID 94 (E): HA 4.032 4.032 4.184 -0.152 RESID 94 (E): C 178.800 178.800 179.022 -0.222 RESID 94 (E): CA 59.097 59.097 58.943 0.154 RESID 94 (E): CB 29.446 29.446 29.842 -0.396 RESID 94 (E): H 7.732 7.732 7.610 0.122 RESID 95 (I): N 120.690 120.690 120.484 0.206 RESID 95 (I): HA 3.746 3.746 3.749 -0.003 RESID 95 (I): C 178.500 178.500 178.030 0.470 RESID 95 (I): CA 64.361 64.361 62.993 1.368 RESID 95 (I): CB 38.351 38.351 36.542 1.808 RESID 95 (I): H 7.655 7.655 8.652 -0.997 RESID 96 (F): N 119.593 119.593 116.156 3.437 RESID 96 (F): HA 4.208 4.208 4.002 0.206 RESID 96 (F): C 177.500 177.500 177.836 -0.336 RESID 96 (F): CA 58.841 58.841 60.012 -1.171 RESID 96 (F): CB 37.592 37.592 37.613 -0.021 RESID 96 (F): H 8.372 8.372 8.073 0.299 RESID 97 (S): N 113.979 113.979 112.081 1.898 RESID 97 (S): HA 4.131 4.131 4.469 -0.338 RESID 97 (S): C 175.900 175.900 175.393 0.507 RESID 97 (S): CA 61.348 61.348 60.068 1.280 RESID 97 (S): CB 63.133 63.133 62.980 0.153 RESID 97 (S): H 8.066 8.066 7.820 0.246 RESID 98 (T): N 114.590 114.590 117.527 -2.937 RESID 98 (T): HA 4.218 4.218 4.236 -0.018 RESID 98 (T): C 176.000 176.000 176.145 -0.145 RESID 98 (T): CA 64.178 64.178 64.593 -0.415 RESID 98 (T): CB 69.359 69.359 69.807 -0.448 RESID 98 (T): H 7.558 7.558 7.639 -0.081 RESID 99 (I): N 119.971 119.971 117.711 2.260 RESID 99 (I): HA 4.022 4.022 4.267 -0.245 RESID 99 (I): C 176.200 176.200 177.128 -0.928 RESID 99 (I): CA 62.832 62.832 63.589 -0.757 RESID 99 (I): CB 38.723 38.723 37.350 1.373 RESID 99 (I): H 7.710 7.710 8.548 -0.838 RESID 100 (A): N 124.270 124.270 123.303 0.967 RESID 100 (A): HA 4.118 4.118 4.054 0.064 RESID 100 (A): CA 52.661 52.661 51.614 1.047 RESID 100 (A): CB 18.923 18.923 17.728 1.195 RESID 100 (A): H 8.022 8.022 7.396 0.626 RESID 101 (A): N 121.274 121.274 120.958 0.316 RESID 101 (A): HA 4.109 4.109 4.068 0.041 RESID 101 (A): CA 53.408 53.408 53.082 0.326 RESID 101 (A): CB 18.232 18.232 17.548 0.684 RESID 101 (A): H 7.453 7.453 7.866 -0.413 RESID 102 (G): N 108.895 108.895 110.857 -1.962 RESID 102 (G): C 174.400 174.400 174.505 -0.105 RESID 102 (G): CA 45.494 45.494 45.188 0.306 RESID 102 (G): H 8.505 8.505 8.473 0.032 RESID 103 (K): N 120.273 120.273 119.666 0.607 RESID 103 (K): HA 4.492 4.492 4.691 -0.199 RESID 103 (K): C 176.400 176.400 176.054 0.346 RESID 103 (K): CA 55.928 55.928 54.399 1.529 RESID 103 (K): CB 33.927 33.927 34.386 -0.459 RESID 103 (K): H 7.840 7.840 7.587 0.253 RESID 104 (D): N 120.706 120.706 118.915 1.791 RESID 104 (D): HA 4.499 4.499 4.691 -0.192 RESID 104 (D): C 175.300 175.300 175.899 -0.599 RESID 104 (D): CA 54.989 54.989 55.750 -0.761 RESID 104 (D): CB 41.292 41.292 41.481 -0.189 RESID 104 (D): H 8.533 8.533 8.617 -0.084 RESID 105 (S): N 111.957 111.957 113.850 -1.893 RESID 105 (S): HA 4.798 4.798 4.996 -0.198 RESID 105 (S): C 174.400 174.400 172.766 1.634 RESID 105 (S): CA 57.085 57.085 57.058 0.027 RESID 105 (S): CB 64.825 64.825 66.735 -1.910 RESID 105 (S): H 7.593 7.593 7.582 0.011 RESID 106 (I): N 117.998 117.998 118.637 -0.639 RESID 106 (I): HA 4.881 4.881 4.593 0.288 RESID 106 (I): CA 58.828 58.828 59.965 -1.137 RESID 106 (I): CB 41.368 41.368 41.890 -0.522 RESID 106 (I): H 8.603 8.603 9.009 -0.406 RESID 107 (T): HA 4.861 4.861 4.914 -0.053 RESID 107 (T): CA 59.889 59.889 60.350 -0.461 RESID 107 (T): CB 72.297 72.297 71.405 0.892 RESID 108 (E): N 122.308 122.308 122.203 0.105 RESID 108 (E): HA 3.977 3.977 4.087 -0.110 RESID 108 (E): CA 60.890 60.890 61.159 -0.269 RESID 108 (E): CB 29.526 29.526 29.022 0.504 RESID 108 (E): H 9.466 9.466 9.238 0.228 RESID 109 (T): N 115.054 115.054 113.046 2.008 RESID 109 (T): HA 3.996 3.996 4.084 -0.088 RESID 109 (T): CA 66.447 66.447 66.257 0.190 RESID 109 (T): CB 68.440 68.440 68.136 0.304 RESID 109 (T): H 8.056 8.056 8.364 -0.308 RESID 110 (D): N 122.782 122.782 121.839 0.943 RESID 110 (D): HA 4.239 4.239 4.527 -0.288 RESID 110 (D): CA 57.660 57.660 56.611 1.050 RESID 110 (D): CB 41.009 41.009 40.905 0.104 RESID 110 (D): H 7.724 7.724 7.834 -0.110 RESID 111 (M): N 118.815 118.815 119.569 -0.754 RESID 111 (M): HA 3.697 3.697 4.047 -0.350 RESID 111 (M): CA 60.349 60.349 59.408 0.940 RESID 111 (M): CB 34.330 34.330 32.901 1.429 RESID 111 (M): H 7.838 7.838 8.029 -0.191 RESID 112 (Q): N 119.936 119.936 117.789 2.147 RESID 112 (Q): HA 4.003 4.003 4.265 -0.262 RESID 112 (Q): CA 58.941 58.941 58.344 0.597 RESID 112 (Q): CB 28.308 28.308 27.494 0.814 RESID 112 (Q): H 8.306 8.306 8.681 -0.375 RESID 113 (K): N 122.060 122.060 120.385 1.675 RESID 113 (K): HA 3.978 3.978 4.006 -0.028 RESID 113 (K): CA 58.991 58.991 58.485 0.506 RESID 113 (K): CB 32.169 32.169 32.145 0.024 RESID 113 (K): H 8.372 8.372 7.705 0.667 RESID 114 (A): N 119.673 119.673 118.890 0.783 RESID 114 (A): HA 4.253 4.253 4.344 -0.091 RESID 114 (A): C 177.400 177.400 177.757 -0.357 RESID 114 (A): CA 52.116 52.116 51.711 0.405 RESID 114 (A): CB 19.202 19.202 18.512 0.690 RESID 114 (A): H 7.403 7.403 7.653 -0.250 RESID 115 (G): N 131.200 131.200 107.493 23.707 RESID 115 (G): C 175.300 175.300 174.574 0.726 RESID 115 (G): CA 45.484 45.484 45.470 0.014 RESID 115 (G): H 7.735 7.735 7.609 0.126 RESID 116 (M): N 118.811 118.811 120.142 -1.331 RESID 116 (M): HA 4.225 4.225 4.441 -0.216 RESID 116 (M): C 175.600 175.600 176.320 -0.720 RESID 116 (M): CA 56.950 56.950 53.987 2.963 RESID 116 (M): CB 33.851 33.851 30.185 3.666 RESID 116 (M): H 7.489 7.489 7.553 -0.064 RESID 117 (S): N 118.393 118.393 121.058 -2.665 RESID 117 (S): HA 4.374 4.374 4.329 0.045 RESID 117 (S): C 174.800 174.800 175.350 -0.550 RESID 117 (S): CA 56.930 56.930 57.719 -0.789 RESID 117 (S): CB 65.623 65.623 65.149 0.474 RESID 117 (S): H 8.537 8.537 8.580 -0.043 RESID 118 (A): N 124.185 124.185 124.564 -0.379 RESID 118 (A): HA 3.946 3.946 4.086 -0.140 RESID 118 (A): C 170.200 170.200 179.127 -8.927 RESID 118 (A): CA 55.627 55.627 55.470 0.157 RESID 118 (A): CB 17.964 17.964 18.727 -0.763 RESID 118 (A): H 8.824 8.824 8.807 0.017 RESID 119 (E): N 117.484 117.484 117.130 0.354 RESID 119 (E): HA 3.954 3.954 4.112 -0.158 RESID 119 (E): C 169.700 169.700 178.797 -9.097 RESID 119 (E): CA 60.016 60.016 58.731 1.285 RESID 119 (E): CB 28.990 28.990 28.500 0.489 RESID 119 (E): H 8.747 8.747 8.634 0.113 RESID 120 (Q): N 121.575 121.575 119.548 2.027 RESID 120 (Q): HA 3.932 3.932 4.190 -0.258 RESID 120 (Q): C 177.900 177.900 178.440 -0.540 RESID 120 (Q): CA 59.022 59.022 57.971 1.051 RESID 120 (Q): CB 28.870 28.870 28.633 0.237 RESID 120 (Q): H 7.716 7.716 7.742 -0.026 RESID 121 (I): N 120.829 120.829 121.153 -0.324 RESID 121 (I): HA 3.511 3.511 3.647 -0.136 RESID 121 (I): CA 65.948 65.948 65.468 0.480 RESID 121 (I): CB 38.026 38.026 37.787 0.239 RESID 121 (I): H 8.282 8.282 7.969 0.313 RESID 122 (E): N 119.183 119.183 119.313 -0.130 RESID 122 (E): HA 3.760 3.760 4.093 -0.333 RESID 122 (E): C 178.900 178.900 178.044 0.856 RESID 122 (E): CA 59.188 59.188 59.230 -0.042 RESID 122 (E): CB 28.963 28.963 29.479 -0.516 RESID 122 (E): H 8.192 8.192 8.522 -0.330 RESID 123 (Y): N 120.766 120.766 118.637 2.129 RESID 123 (Y): HA 4.010 4.010 4.451 -0.441 RESID 123 (Y): C 177.700 177.700 177.076 0.624 RESID 123 (Y): CA 61.797 61.797 60.836 0.961 RESID 123 (Y): CB 37.919 37.919 39.911 -1.992 RESID 123 (Y): H 7.637 7.637 7.658 -0.021 RESID 124 (V): N 122.269 122.269 120.173 2.096 RESID 124 (V): HA 3.139 3.139 3.474 -0.335 RESID 124 (V): C 170.900 170.900 177.463 -6.563 RESID 124 (V): CA 67.172 67.172 67.099 0.073 RESID 124 (V): CB 31.308 31.308 31.579 -0.271 RESID 124 (V): H 7.976 7.976 8.616 -0.640 RESID 125 (K): N 117.140 117.140 116.971 0.169 RESID 125 (K): HA 3.189 3.189 4.371 -1.182 RESID 125 (K): CA 58.878 58.878 58.630 0.248 RESID 125 (K): CB 32.179 32.179 32.053 0.126 RESID 125 (K): H 7.967 7.967 8.221 -0.254 RESID 126 (A): N 118.076 118.076 122.131 -4.055 RESID 126 (A): HA 4.174 4.174 4.290 -0.116 RESID 126 (A): C 178.500 178.500 178.441 0.059 RESID 126 (A): CA 52.910 52.910 53.753 -0.843 RESID 126 (A): CB 19.425 19.425 18.666 0.759 RESID 126 (A): H 7.386 7.386 7.574 -0.188 RESID 127 (N): N 114.608 114.608 116.770 -2.162 RESID 127 (N): HA 4.647 4.647 4.612 0.035 RESID 127 (N): C 173.900 173.900 175.842 -1.942 RESID 127 (N): CA 54.749 54.749 54.718 0.031 RESID 127 (N): CB 41.696 41.696 40.032 1.664 RESID 127 (N): H 7.276 7.276 7.915 -0.639 RESID 128 (L): N 122.909 122.909 123.295 -0.386 RESID 128 (L): HA 4.529 4.529 4.788 -0.259 RESID 128 (L): CA 53.867 53.867 52.282 1.585 RESID 128 (L): CB 41.539 41.539 41.750 -0.211 RESID 128 (L): H 7.985 7.985 8.156 -0.171 RESID 129 (P): HA 4.448 4.448 4.421 0.027 RESID 129 (P): C 177.500 177.500 176.453 1.047 RESID 129 (P): CA 62.193 62.193 62.748 -0.555 RESID 129 (P): CB 32.142 32.142 31.487 0.655 RESID 130 (Q): N 122.257 122.257 126.056 -3.799 RESID 130 (Q): HA 4.110 4.110 4.265 -0.155 RESID 130 (Q): CA 56.201 56.201 55.142 1.059 RESID 130 (Q): CB 30.013 30.013 28.220 1.793 RESID 130 (Q): H 8.493 8.493 8.468 0.025 RESID 131 (K): N 125.905 125.905 127.647 -1.742 RESID 131 (K): HA 4.181 4.181 4.323 -0.142 RESID 131 (K): C 176.400 176.400 176.057 0.343 RESID 131 (K): CA 56.137 56.137 55.728 0.409 RESID 131 (K): CB 35.078 35.078 31.948 3.130 RESID 131 (K): H 8.180 8.180 7.926 0.254 RESID 132 (G): N 123.073 123.073 113.471 9.602 RESID 132 (G): H 8.071 8.071 7.800 0.271 RESID 133 (D): CA 54.013 54.013 54.112 -0.099 RESID 133 (D): CB 40.622 40.622 41.630 -1.008 RESID 134 (G): N 108.689 108.689 108.472 0.217 RESID 134 (G): CA 45.194 45.194 44.493 0.701 RESID 134 (G): H 7.729 7.729 8.065 -0.336 RESID 135 (Y): HA 4.723 4.723 4.686 0.037 RESID 135 (Y): C 175.300 175.300 174.736 0.564 RESID 135 (Y): CA 58.138 58.138 56.613 1.525 RESID 135 (Y): CB 40.943 40.943 40.299 0.644 RESID 136 (D): N 122.768 122.768 126.380 -3.612 RESID 136 (D): HA 4.547 4.547 4.576 -0.029 RESID 136 (D): C 175.100 175.100 176.933 -1.833 RESID 136 (D): CA 52.882 52.882 53.448 -0.566 RESID 136 (D): CB 41.308 41.308 40.500 0.808 RESID 136 (D): H 8.737 8.737 9.068 -0.331 RESID 137 (Y): N 124.052 124.052 128.277 -4.225 RESID 137 (Y): HA 4.218 4.218 4.045 0.173 RESID 137 (Y): C 176.000 176.000 175.520 0.480 RESID 137 (Y): CA 58.786 58.786 60.647 -1.861 RESID 137 (Y): CB 38.481 38.481 38.501 -0.020 RESID 137 (Y): H 7.526 7.526 8.181 -0.655 RESID 138 (A): N 124.484 124.484 120.870 3.614 RESID 138 (A): HA 3.867 3.867 3.726 0.141 RESID 138 (A): CA 54.520 54.520 52.870 1.650 RESID 138 (A): CB 18.142 18.142 17.527 0.615 RESID 138 (A): H 7.839 7.839 8.116 -0.277 RESID 139 (A): N 119.418 119.418 122.560 -3.142 RESID 139 (A): HA 4.070 4.070 4.113 -0.043 RESID 139 (A): CA 53.304 53.304 54.743 -1.439 RESID 139 (A): CB 18.856 18.856 18.577 0.279 RESID 139 (A): H 7.632 7.632 7.882 -0.250 RESID 140 (W): N 119.411 119.411 118.271 1.140 RESID 140 (W): HA 4.443 4.443 4.362 0.081 RESID 140 (W): C 169.900 169.900 176.678 -6.778 RESID 140 (W): CA 58.403 58.403 60.450 -2.047 RESID 140 (W): CB 30.053 30.053 29.399 0.654 RESID 140 (W): H 7.618 7.618 7.503 0.115 RESID 141 (V): N 119.003 119.003 116.373 2.630 RESID 141 (V): HA 3.788 3.788 3.592 0.196 RESID 141 (V): C 177.600 177.600 177.091 0.509 RESID 141 (V): CA 62.843 62.843 64.495 -1.652 RESID 141 (V): CB 32.438 32.438 32.027 0.411 RESID 141 (V): H 7.715 7.715 7.175 0.540 RESID 142 (K): N 123.396 123.396 117.321 6.075 RESID 142 (K): HA 4.183 4.183 4.253 -0.070 RESID 142 (K): CA 56.610 56.610 57.271 -0.661 RESID 142 (K): CB 32.952 32.952 33.027 -0.075 RESID 142 (K): H 7.655 7.655 7.873 -0.218 RESID 143 (T): N 114.838 114.838 116.759 -1.921 RESID 143 (T): HA 4.262 4.262 4.463 -0.201 RESID 143 (T): CA 61.601 61.601 62.319 -0.718 RESID 143 (T): CB 69.843 69.843 70.880 -1.038 RESID 143 (T): H 7.904 7.904 7.738 0.166 N HA C CA CB H RESID 3 (S): 4.133 ----- 0.981 -3.176 -2.307 -0.977 RESID 4 (S): -3.022 -0.145 -0.497 -0.775 1.289 -0.631 RESID 5 (G): -1.925 ----- 2.406 0.470 ----- -0.361 RESID 6 (V): -2.084 -0.134 ----- 0.302 -0.510 0.379 RESID 7 (T): -3.073 -0.315 ----- 1.831 0.126 0.192 RESID 8 (A): -0.350 -0.157 ----- 0.278 -0.954 -0.011 RESID 9 (E): 0.126 0.042 -9.498 0.138 0.172 0.140 RESID 10 (Q): 2.204 -0.510 -0.348 -0.763 0.166 -0.716 RESID 11 (M): 3.026 -0.365 1.102 0.226 -1.031 0.223 RESID 12 (Q): 1.272 -0.183 0.484 0.642 -1.215 0.037 RESID 13 (E): 1.440 -0.193 -8.829 1.578 -0.748 -0.512 RESID 14 (F): -1.165 0.733 1.594 -2.767 -1.072 -0.352 RESID 15 (K): 2.186 1.866 0.020 0.713 0.769 1.174 RESID 16 (Q): -0.338 0.282 -8.418 0.104 0.557 0.724 RESID 17 (S): -0.425 0.046 -1.807 -0.618 -0.133 -0.152 RESID 18 (F): 5.580 -1.165 -0.134 3.999 2.039 0.732 RESID 19 (D): -7.022 0.012 0.474 -0.518 -0.475 0.791 RESID 20 (A): -0.895 -0.011 -9.255 -0.008 -0.453 -0.342 RESID 21 (F): 0.142 -0.533 0.274 1.513 -0.373 -0.312 RESID 22 (D): 2.116 -0.773 1.070 -1.130 -6.165 -0.401 RESID 23 (G): 0.421 ----- -0.814 1.907 ----- -1.946 RESID 24 (N): -5.353 -0.052 -0.713 -2.727 -2.818 -1.301 RESID 25 (H): 0.483 -0.220 0.344 -1.706 0.023 -1.876 RESID 26 (D): -1.120 -0.328 ----- -1.185 0.065 0.128 RESID 27 (G): 7.742 ----- -0.094 0.516 ----- 2.005 RESID 28 (I): 3.710 0.057 3.021 0.582 2.117 0.577 RESID 29 (L): 5.495 0.357 1.118 -0.275 -4.312 0.461 RESID 30 (D): 3.062 -0.270 -1.900 -0.185 -3.157 0.307 RESID 31 (K): -7.391 -0.680 -8.707 1.190 0.507 -0.575 RESID 32 (L): 3.266 0.151 -1.217 0.240 -0.621 -0.989 RESID 33 (E): 5.145 -0.052 ----- -0.034 1.474 0.943 RESID 34 (F): -3.294 -0.084 -0.605 0.067 -2.264 0.600 RESID 35 (R): 2.581 -0.937 0.565 -0.619 -0.217 -1.309 RESID 36 (S): 0.045 -0.204 ----- -0.305 -0.413 -0.275 RESID 37 (C): 1.870 -1.130 ----- -2.305 -1.349 -0.492 RESID 38 (L): -0.747 -0.203 -7.990 0.876 -0.028 -0.461 RESID 39 (S): 1.683 -0.508 2.448 1.690 -0.479 0.424 RESID 40 (S): 2.053 -0.036 0.274 0.778 -0.368 0.072 RESID 41 (M): 1.461 -0.395 -2.169 0.599 1.077 -0.425 RESID 42 (G): -1.813 ----- 0.382 -1.047 ----- -0.565 RESID 43 (L): 4.587 0.268 0.149 -0.674 2.033 -0.435 RESID 44 (I): -2.641 -0.100 -0.541 -0.505 0.319 -0.613 RESID 45 (D): -0.037 -0.277 -0.265 1.531 -2.557 -0.269 RESID 46 (I): -0.720 -0.099 -0.227 -0.578 1.076 -0.504 RESID 47 (D): -5.635 -0.146 -0.206 -0.952 0.566 -0.120 RESID 48 (F): 0.887 0.251 0.948 -1.014 -0.823 0.295 RESID 49 (T): -1.930 0.048 0.460 -0.518 2.888 0.660 RESID 50 (G): -5.073 ----- ----- 0.535 ----- -1.751 RESID 51 (G): -1.654 ----- ----- 0.481 ----- -0.246 RESID 52 (E): 1.015 0.319 0.516 -1.953 1.737 -0.121 RESID 53 (D): 9.106 0.162 0.200 -2.059 2.284 0.338 RESID 54 (A): 4.868 -0.187 -8.547 0.958 -0.397 0.672 RESID 55 (Q): 0.513 0.110 0.556 -0.340 0.009 0.340 RESID 56 (Y): 2.043 -0.066 -0.510 0.016 -0.617 -0.198 RESID 57 (D): -0.907 -0.672 -0.165 -0.674 -0.296 0.077 RESID 58 (A): -1.770 -0.167 -8.892 0.126 -0.582 -1.213 RESID 59 (I): 2.594 -0.126 0.718 1.185 0.745 -0.090 RESID 60 (Y): -1.488 -0.315 0.898 0.840 -0.502 -0.135 RESID 61 (N): 3.384 -0.272 1.465 0.237 -0.652 -0.100 RESID 62 (N): 2.074 -0.199 ----- 0.594 -0.741 0.182 RESID 63 (V): 0.764 -0.361 ----- 0.530 -0.454 0.200 RESID 64 (T): -4.626 -0.891 2.027 2.593 0.324 -0.178 RESID 65 (K): -8.082 -0.617 0.852 2.236 -1.797 -0.702 RESID 66 (G): -1.004 ----- 1.932 0.202 ----- -0.175 RESID 67 (E): 0.841 -0.226 0.994 1.282 -1.848 -0.294 RESID 68 (N): -3.762 -0.561 -0.404 0.421 -1.582 -0.019 RESID 69 (G): -4.288 ----- -1.346 -0.768 ----- -1.229 RESID 70 (V): 5.623 -1.157 0.338 2.073 0.096 0.566 RESID 71 (S): 1.802 -0.270 -1.431 -0.599 -0.232 -0.405 RESID 72 (F): 4.686 -0.761 -0.607 1.538 0.027 0.837 RESID 73 (D): -4.158 -0.409 0.722 1.079 -0.608 1.087 RESID 74 (N): 0.695 0.072 -0.073 -0.998 -1.755 0.129 RESID 75 (Y): 4.421 -0.327 -1.198 -0.407 0.303 -0.084 RESID 76 (V): 1.266 -1.138 -1.166 0.598 0.645 0.291 RESID 77 (Q): -3.060 -0.254 -0.528 -0.369 -0.672 -1.199 RESID 78 (Y): -1.116 -0.195 -0.473 0.262 0.237 -0.226 RESID 79 (M): -2.827 -0.017 -8.249 -1.724 -1.424 -0.612 RESID 80 (K): 2.160 -0.023 -0.280 -0.163 -0.275 -0.011 RESID 81 (E): -0.874 -0.041 -0.307 -1.403 -0.056 -0.176 RESID 82 (K): 2.116 -0.235 ----- -1.133 -0.552 0.093 RESID 83 (N): 2.446 -0.062 1.941 -0.337 0.816 -0.030 RESID 84 (D): 2.037 -0.140 ----- -1.114 -1.069 0.204 RESID 85 (E): 2.784 -0.031 ----- -0.832 0.364 -0.038 RESID 86 (N): 0.254 -0.278 ----- -0.613 -0.504 0.560 RESID 87 (P): ----- 0.044 ----- -1.028 0.255 ----- RESID 88 (S): -3.497 ----- ----- -1.026 0.783 -0.232 RESID 89 (P): ----- -0.349 1.358 2.227 1.289 ----- RESID 90 (E): -2.671 -0.045 0.261 0.060 -0.122 0.001 RESID 91 (Q): 1.594 -0.179 -0.039 -0.485 0.540 -0.240 RESID 92 (L): -0.849 -0.082 -0.191 -0.465 -0.308 0.032 RESID 93 (N): 1.325 -0.240 -0.416 0.539 0.403 -0.052 RESID 94 (E): -0.853 -0.152 -0.222 0.154 -0.396 0.122 RESID 95 (I): 0.206 -0.003 0.470 1.368 1.808 -0.997 RESID 96 (F): 3.437 0.206 -0.336 -1.171 -0.021 0.299 RESID 97 (S): 1.898 -0.338 0.507 1.280 0.153 0.246 RESID 98 (T): -2.937 -0.018 -0.145 -0.415 -0.448 -0.081 RESID 99 (I): 2.260 -0.245 -0.928 -0.757 1.373 -0.838 RESID 100 (A): 0.967 0.064 ----- 1.047 1.195 0.626 RESID 101 (A): 0.316 0.041 ----- 0.326 0.684 -0.413 RESID 102 (G): -1.962 ----- -0.105 0.306 ----- 0.032 RESID 103 (K): 0.607 -0.199 0.346 1.529 -0.459 0.253 RESID 104 (D): 1.791 -0.192 -0.599 -0.761 -0.189 -0.084 RESID 105 (S): -1.893 -0.198 1.634 0.027 -1.910 0.011 RESID 106 (I): -0.639 0.288 ----- -1.137 -0.522 -0.406 RESID 107 (T): ----- -0.053 ----- -0.461 0.892 ----- RESID 108 (E): 0.105 -0.110 ----- -0.269 0.504 0.228 RESID 109 (T): 2.008 -0.088 ----- 0.190 0.304 -0.308 RESID 110 (D): 0.943 -0.288 ----- 1.050 0.104 -0.110 RESID 111 (M): -0.754 -0.350 ----- 0.940 1.429 -0.191 RESID 112 (Q): 2.147 -0.262 ----- 0.597 0.814 -0.375 RESID 113 (K): 1.675 -0.028 ----- 0.506 0.024 0.667 RESID 114 (A): 0.783 -0.091 -0.357 0.405 0.690 -0.250 RESID 115 (G): 23.707 ----- 0.726 0.014 ----- 0.126 RESID 116 (M): -1.331 -0.216 -0.720 2.963 3.666 -0.064 RESID 117 (S): -2.665 0.045 -0.550 -0.789 0.474 -0.043 RESID 118 (A): -0.379 -0.140 -8.927 0.157 -0.763 0.017 RESID 119 (E): 0.354 -0.158 -9.097 1.285 0.489 0.113 RESID 120 (Q): 2.027 -0.258 -0.540 1.051 0.237 -0.026 RESID 121 (I): -0.324 -0.136 ----- 0.480 0.239 0.313 RESID 122 (E): -0.130 -0.333 0.856 -0.042 -0.516 -0.330 RESID 123 (Y): 2.129 -0.441 0.624 0.961 -1.992 -0.021 RESID 124 (V): 2.096 -0.335 -6.563 0.073 -0.271 -0.640 RESID 125 (K): 0.169 -1.182 ----- 0.248 0.126 -0.254 RESID 126 (A): -4.055 -0.116 0.059 -0.843 0.759 -0.188 RESID 127 (N): -2.162 0.035 -1.942 0.031 1.664 -0.639 RESID 128 (L): -0.386 -0.259 ----- 1.585 -0.211 -0.171 RESID 129 (P): ----- 0.027 1.047 -0.555 0.655 ----- RESID 130 (Q): -3.799 -0.155 ----- 1.059 1.793 0.025 RESID 131 (K): -1.742 -0.142 0.343 0.409 3.130 0.254 RESID 132 (G): 9.602 ----- ----- ----- ----- 0.271 RESID 133 (D): ----- ----- ----- -0.099 -1.008 ----- RESID 134 (G): 0.217 ----- ----- 0.701 ----- -0.336 RESID 135 (Y): ----- 0.037 0.564 1.525 0.644 ----- RESID 136 (D): -3.612 -0.029 -1.833 -0.566 0.808 -0.331 RESID 137 (Y): -4.225 0.173 0.480 -1.861 -0.020 -0.655 RESID 138 (A): 3.614 0.141 ----- 1.650 0.615 -0.277 RESID 139 (A): -3.142 -0.043 ----- -1.439 0.279 -0.250 RESID 140 (W): 1.140 0.081 -6.778 -2.047 0.654 0.115 RESID 141 (V): 2.630 0.196 0.509 -1.652 0.411 0.540 RESID 142 (K): 6.075 -0.070 ----- -0.661 -0.075 -0.218 RESID 143 (T): -1.921 -0.201 ----- -0.718 -1.038 0.166 DATA CS_STAT_INFO N RMS: 3.671 ppm Count: 135 Average Difference: -0.433 +/- 3.659 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 145 Average Difference: 0.142 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 3.197 ppm Count: 104 Average Difference: 0.881 +/- 3.089 ppm DATA CS_STAT_INFO CA RMS: 1.153 ppm Count: 141 Average Difference: -0.043 +/- 1.157 ppm DATA CS_STAT_INFO CB RMS: 1.301 ppm Count: 129 Average Difference: 0.054 +/- 1.305 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 135 Average Difference: 0.106 +/- 0.571 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 175.140 3.760 RESID 2 (S): CA 57.200 57.200 59.754 -2.554 RESID 3 (S): N 121.400 121.400 118.428 2.972 RESID 3 (S): C 174.700 174.700 173.110 1.590 RESID 3 (S): CA 54.500 54.500 57.722 -3.222 RESID 3 (S): CB 63.800 63.800 63.101 0.699 RESID 3 (S): H 7.600 7.600 8.076 -0.476 RESID 4 (S): N 118.232 118.232 120.322 -2.090 RESID 4 (S): HA 4.352 4.352 4.481 -0.129 RESID 4 (S): C 175.000 175.000 175.440 -0.440 RESID 4 (S): CA 58.739 58.739 58.552 0.187 RESID 4 (S): CB 63.735 63.735 63.964 -0.229 RESID 4 (S): H 8.245 8.245 8.281 -0.036 RESID 5 (G): N 111.015 111.015 114.960 -3.945 RESID 5 (G): C 175.900 175.900 173.967 1.933 RESID 5 (G): CA 45.178 45.178 45.789 -0.611 RESID 5 (G): H 8.282 8.282 8.895 -0.613 RESID 6 (V): N 119.582 119.582 121.680 -2.098 RESID 6 (V): HA 4.336 4.336 4.202 0.134 RESID 6 (V): CA 61.360 61.360 61.639 -0.279 RESID 6 (V): CB 33.324 33.324 32.834 0.490 RESID 6 (V): H 7.829 7.829 7.739 0.090 RESID 7 (T): N 118.152 118.152 116.706 1.446 RESID 7 (T): HA 4.319 4.319 4.429 -0.110 RESID 7 (T): CA 61.162 61.162 60.167 0.995 RESID 7 (T): CB 71.098 71.098 71.137 -0.039 RESID 7 (T): H 8.366 8.366 8.424 -0.058 RESID 8 (A): N 124.443 124.443 130.833 -6.390 RESID 8 (A): HA 4.013 4.013 4.209 -0.196 RESID 8 (A): CA 55.321 55.321 54.437 0.884 RESID 8 (A): CB 17.954 17.954 18.477 -0.523 RESID 8 (A): H 8.796 8.796 8.693 0.103 RESID 9 (E): N 118.606 118.606 118.430 0.176 RESID 9 (E): HA 3.922 3.922 4.122 -0.200 RESID 9 (E): C 169.300 169.300 178.353 -9.053 RESID 9 (E): CA 60.093 60.093 59.417 0.676 RESID 9 (E): CB 28.933 28.933 29.654 -0.721 RESID 9 (E): H 8.646 8.646 8.063 0.583 RESID 10 (Q): N 121.225 121.225 119.719 1.506 RESID 10 (Q): HA 3.693 3.693 4.231 -0.538 RESID 10 (Q): C 177.800 177.800 178.736 -0.936 RESID 10 (Q): CA 58.328 58.328 58.883 -0.555 RESID 10 (Q): CB 28.672 28.672 28.477 0.195 RESID 10 (Q): H 7.685 7.685 7.399 0.286 RESID 11 (M): N 118.608 118.608 115.573 3.035 RESID 11 (M): HA 4.312 4.312 4.723 -0.411 RESID 11 (M): C 178.800 178.800 177.751 1.049 RESID 11 (M): CA 57.764 57.764 57.292 0.472 RESID 11 (M): CB 30.911 30.911 31.961 -1.050 RESID 11 (M): H 8.346 8.346 8.154 0.192 RESID 12 (Q): N 118.886 118.886 115.794 3.092 RESID 12 (Q): HA 4.054 4.054 4.177 -0.123 RESID 12 (Q): C 178.500 178.500 177.996 0.504 RESID 12 (Q): CA 58.776 58.776 57.667 1.109 RESID 12 (Q): CB 28.168 28.168 29.737 -1.569 RESID 12 (Q): H 7.737 7.737 7.710 0.027 RESID 13 (E): N 121.503 121.503 121.710 -0.207 RESID 13 (E): HA 4.057 4.057 4.094 -0.037 RESID 13 (E): C 170.100 170.100 178.641 -8.541 RESID 13 (E): CA 59.477 59.477 59.285 0.192 RESID 13 (E): CB 29.118 29.118 29.869 -0.750 RESID 13 (E): H 7.614 7.614 7.995 -0.381 RESID 14 (F): N 119.656 119.656 118.895 0.761 RESID 14 (F): HA 5.120 5.120 4.373 0.747 RESID 14 (F): C 178.400 178.400 177.146 1.254 RESID 14 (F): CA 57.878 57.878 60.391 -2.513 RESID 14 (F): CB 37.830 37.830 38.778 -0.948 RESID 14 (F): H 8.661 8.661 8.863 -0.202 RESID 15 (K): N 121.752 121.752 119.032 2.720 RESID 15 (K): HA 4.030 4.030 1.884 2.146 RESID 15 (K): C 177.600 177.600 177.562 0.038 RESID 15 (K): CA 59.095 59.095 57.823 1.272 RESID 15 (K): CB 32.008 32.008 31.187 0.821 RESID 15 (K): H 8.620 8.620 7.299 1.321 RESID 16 (Q): N 117.648 117.648 118.373 -0.725 RESID 16 (Q): HA 4.132 4.132 3.971 0.161 RESID 16 (Q): C 169.500 169.500 178.303 -8.803 RESID 16 (Q): CA 59.172 59.172 58.017 1.155 RESID 16 (Q): CB 28.548 28.548 28.168 0.380 RESID 16 (Q): H 7.994 7.994 7.533 0.461 RESID 17 (S): N 115.990 115.990 116.584 -0.594 RESID 17 (S): HA 4.353 4.353 4.258 0.095 RESID 17 (S): C 175.100 175.100 176.606 -1.506 RESID 17 (S): CA 61.404 61.404 61.801 -0.397 RESID 17 (S): CB 62.851 62.851 63.382 -0.531 RESID 17 (S): H 8.238 8.238 8.178 0.060 RESID 18 (F): N 124.236 124.236 117.712 6.524 RESID 18 (F): HA 3.626 3.626 4.961 -1.335 RESID 18 (F): C 177.400 177.400 177.047 0.353 RESID 18 (F): CA 62.408 62.408 57.090 5.318 RESID 18 (F): CB 40.164 40.164 38.405 1.759 RESID 18 (F): H 8.605 8.605 7.808 0.797 RESID 19 (D): N 116.393 116.393 122.819 -6.426 RESID 19 (D): HA 4.297 4.297 4.452 -0.155 RESID 19 (D): C 178.900 178.900 177.701 1.199 RESID 19 (D): CA 57.151 57.151 57.421 -0.270 RESID 19 (D): CB 40.100 40.100 40.985 -0.885 RESID 19 (D): H 8.539 8.539 7.885 0.654 RESID 20 (A): N 121.291 121.291 120.313 0.978 RESID 20 (A): HA 3.865 3.865 4.007 -0.142 RESID 20 (A): C 169.300 169.300 178.642 -9.342 RESID 20 (A): CA 54.443 54.443 54.240 0.203 RESID 20 (A): CB 17.830 17.830 18.543 -0.713 RESID 20 (A): H 7.600 7.600 7.962 -0.362 RESID 21 (F): N 114.007 114.007 115.635 -1.628 RESID 21 (F): HA 4.287 4.287 4.542 -0.255 RESID 21 (F): C 175.000 175.000 176.771 -1.771 RESID 21 (F): CA 59.469 59.469 59.897 -0.428 RESID 21 (F): CB 39.508 39.508 40.384 -0.876 RESID 21 (F): H 7.308 7.308 7.820 -0.512 RESID 22 (D): N 122.514 122.514 121.531 0.983 RESID 22 (D): HA 4.402 4.402 4.731 -0.329 RESID 22 (D): C 177.500 177.500 177.029 0.471 RESID 22 (D): CA 52.146 52.146 54.302 -2.156 RESID 22 (D): CB 38.170 38.170 42.653 -4.483 RESID 22 (D): H 7.356 7.356 8.612 -1.256 RESID 23 (G): N 111.760 111.760 111.562 0.198 RESID 23 (G): C 174.300 174.300 174.436 -0.136 RESID 23 (G): CA 47.327 47.327 45.103 2.224 RESID 23 (G): H 7.578 7.578 8.717 -1.139 RESID 24 (N): N 113.459 113.459 119.139 -5.680 RESID 24 (N): HA 4.578 4.578 4.618 -0.040 RESID 24 (N): C 175.100 175.100 175.033 0.067 RESID 24 (N): CA 50.900 50.900 53.474 -2.574 RESID 24 (N): CB 36.737 36.737 39.761 -3.024 RESID 24 (N): H 7.506 7.506 8.755 -1.249 RESID 25 (H): N 115.226 115.226 116.514 -1.288 RESID 25 (H): HA 4.194 4.194 4.436 -0.242 RESID 25 (H): C 174.100 174.100 175.139 -1.039 RESID 25 (H): CA 56.193 56.193 57.124 -0.931 RESID 25 (H): CB 26.312 26.312 27.162 -0.850 RESID 25 (H): H 7.567 7.567 9.040 -1.473 RESID 26 (D): N 118.449 118.449 117.892 0.557 RESID 26 (D): HA 4.650 4.650 4.633 0.017 RESID 26 (D): CA 53.145 53.145 54.139 -0.994 RESID 26 (D): CB 40.831 40.831 41.560 -0.729 RESID 26 (D): H 8.209 8.209 8.052 0.157 RESID 27 (G): N 113.412 113.412 107.780 5.632 RESID 27 (G): C 172.600 172.600 172.986 -0.386 RESID 27 (G): CA 45.746 45.746 44.471 1.274 RESID 27 (G): H 10.418 10.418 8.428 1.990 RESID 28 (I): N 117.354 117.354 119.846 -2.492 RESID 28 (I): HA 4.773 4.773 4.554 0.219 RESID 28 (I): C 175.500 175.500 173.567 1.933 RESID 28 (I): CA 58.674 58.674 59.421 -0.747 RESID 28 (I): CB 42.992 42.992 41.671 1.321 RESID 28 (I): H 7.656 7.656 8.162 -0.506 RESID 29 (L): N 126.371 126.371 121.192 5.179 RESID 29 (L): HA 5.405 5.405 4.594 0.811 RESID 29 (L): C 176.000 176.000 174.770 1.230 RESID 29 (L): CA 52.435 52.435 52.698 -0.263 RESID 29 (L): CB 41.776 41.776 46.535 -4.758 RESID 29 (L): H 8.920 8.920 8.238 0.682 RESID 30 (D): N 125.973 125.973 123.772 2.201 RESID 30 (D): HA 4.658 4.658 4.652 0.006 RESID 30 (D): C 174.700 174.700 176.638 -1.938 RESID 30 (D): CA 52.633 52.633 53.463 -0.830 RESID 30 (D): CB 40.606 40.606 43.270 -2.664 RESID 30 (D): H 9.230 9.230 8.740 0.490 RESID 31 (K): N 116.128 116.128 122.782 -6.654 RESID 31 (K): HA 3.583 3.583 4.012 -0.429 RESID 31 (K): C 170.100 170.100 178.452 -8.352 RESID 31 (K): CA 60.769 60.769 59.189 1.580 RESID 31 (K): CB 33.070 33.070 32.398 0.672 RESID 31 (K): H 8.140 8.140 8.530 -0.390 RESID 32 (L): N 120.781 120.781 119.497 1.284 RESID 32 (L): HA 4.126 4.126 3.877 0.249 RESID 32 (L): C 177.500 177.500 178.719 -1.219 RESID 32 (L): CA 57.668 57.668 58.084 -0.416 RESID 32 (L): CB 41.405 41.405 41.925 -0.520 RESID 32 (L): H 8.005 8.005 8.802 -0.797 RESID 33 (E): N 124.356 124.356 118.127 6.229 RESID 33 (E): HA 4.113 4.113 4.142 -0.029 RESID 33 (E): CA 59.037 59.037 58.086 0.951 RESID 33 (E): CB 31.189 31.189 29.039 2.150 RESID 33 (E): H 8.790 8.790 7.817 0.973 RESID 34 (F): N 118.327 118.327 122.519 -4.192 RESID 34 (F): HA 4.300 4.300 4.425 -0.125 RESID 34 (F): C 176.500 176.500 177.187 -0.687 RESID 34 (F): CA 59.766 59.766 59.391 0.375 RESID 34 (F): CB 36.975 36.975 39.236 -2.261 RESID 34 (F): H 9.487 9.487 8.634 0.853 RESID 35 (R): N 121.806 121.806 120.187 1.619 RESID 35 (R): HA 3.118 3.118 4.007 -0.889 RESID 35 (R): C 178.700 178.700 177.750 0.950 RESID 35 (R): CA 59.739 59.739 60.428 -0.689 RESID 35 (R): CB 29.600 29.600 29.900 -0.300 RESID 35 (R): H 7.099 7.099 8.169 -1.070 RESID 36 (S): N 115.789 115.789 114.682 1.107 RESID 36 (S): HA 3.957 3.957 4.161 -0.204 RESID 36 (S): CA 61.673 61.673 61.008 0.666 RESID 36 (S): CB 62.650 62.650 62.434 0.215 RESID 36 (S): H 7.690 7.690 7.384 0.306 RESID 37 (C): N 123.683 123.683 121.935 1.748 RESID 37 (C): HA 2.067 2.067 2.181 -0.114 RESID 37 (C): CA 61.148 61.148 63.207 -2.059 RESID 37 (C): CB 26.027 26.027 26.555 -0.528 RESID 37 (C): H 7.528 7.528 8.036 -0.508 RESID 38 (L): N 117.642 117.642 119.648 -2.006 RESID 38 (L): HA 3.701 3.701 3.863 -0.162 RESID 38 (L): C 170.300 170.300 178.680 -8.380 RESID 38 (L): CA 58.198 58.198 57.633 0.565 RESID 38 (L): CB 41.143 41.143 40.987 0.156 RESID 38 (L): H 7.901 7.901 7.704 0.197 RESID 39 (S): N 115.268 115.268 116.759 -1.491 RESID 39 (S): HA 4.118 4.118 4.485 -0.367 RESID 39 (S): C 178.300 178.300 177.620 0.680 RESID 39 (S): CA 61.488 61.488 61.803 -0.315 RESID 39 (S): CB 62.551 62.551 62.861 -0.310 RESID 39 (S): H 8.344 8.344 8.683 -0.339 RESID 40 (S): N 119.842 119.842 118.415 1.427 RESID 40 (S): HA 4.253 4.253 4.348 -0.095 RESID 40 (S): C 175.800 175.800 175.855 -0.055 RESID 40 (S): CA 61.687 61.687 61.257 0.430 RESID 40 (S): CB 63.050 63.050 63.370 -0.320 RESID 40 (S): H 7.900 7.900 7.984 -0.084 RESID 41 (M): N 117.799 117.799 120.067 -2.268 RESID 41 (M): HA 4.427 4.427 4.380 0.047 RESID 41 (M): C 176.200 176.200 176.181 0.019 RESID 41 (M): CA 56.154 56.154 56.029 0.126 RESID 41 (M): CB 34.320 34.320 32.978 1.342 RESID 41 (M): H 7.364 7.364 7.799 -0.435 RESID 42 (G): N 107.942 107.942 106.496 1.446 RESID 42 (G): C 175.100 175.100 174.514 0.586 RESID 42 (G): CA 46.107 46.107 45.675 0.432 RESID 42 (G): H 7.741 7.741 7.674 0.067 RESID 43 (L): N 118.548 118.548 119.877 -1.329 RESID 43 (L): HA 4.192 4.192 4.425 -0.233 RESID 43 (L): C 176.200 176.200 176.899 -0.699 RESID 43 (L): CA 55.772 55.772 55.822 -0.049 RESID 43 (L): CB 43.192 43.192 43.461 -0.269 RESID 43 (L): H 7.721 7.721 7.994 -0.273 RESID 44 (I): N 112.479 112.479 115.054 -2.575 RESID 44 (I): HA 4.327 4.327 4.434 -0.107 RESID 44 (I): C 174.200 174.200 173.820 0.380 RESID 44 (I): CA 58.969 58.969 60.087 -1.118 RESID 44 (I): CB 41.218 41.218 39.274 1.944 RESID 44 (I): H 7.024 7.024 7.655 -0.631 RESID 45 (D): N 123.389 123.389 127.451 -4.062 RESID 45 (D): HA 4.513 4.513 4.888 -0.375 RESID 45 (D): C 176.000 176.000 176.115 -0.115 RESID 45 (D): CA 54.284 54.284 53.261 1.024 RESID 45 (D): CB 41.201 41.201 44.713 -3.512 RESID 45 (D): H 8.424 8.424 8.550 -0.126 RESID 46 (I): N 121.098 121.098 121.031 0.067 RESID 46 (I): HA 3.875 3.875 3.926 -0.051 RESID 46 (I): C 175.500 175.500 175.904 -0.404 RESID 46 (I): CA 61.644 61.644 62.662 -1.018 RESID 46 (I): CB 38.912 38.912 37.998 0.914 RESID 46 (I): H 7.972 7.972 8.358 -0.386 RESID 47 (D): N 123.479 123.479 121.413 2.066 RESID 47 (D): HA 4.530 4.530 4.399 0.131 RESID 47 (D): C 176.000 176.000 176.474 -0.474 RESID 47 (D): CA 53.801 53.801 56.589 -2.788 RESID 47 (D): CB 41.216 41.216 40.879 0.337 RESID 47 (D): H 8.138 8.138 8.066 0.072 RESID 48 (F): N 122.260 122.260 120.835 1.425 RESID 48 (F): HA 4.534 4.534 4.757 -0.223 RESID 48 (F): C 176.400 176.400 174.965 1.435 RESID 48 (F): CA 58.067 58.067 56.666 1.401 RESID 48 (F): CB 39.188 39.188 39.305 -0.117 RESID 48 (F): H 8.174 8.174 7.596 0.578 RESID 49 (T): N 115.040 115.040 123.694 -8.654 RESID 49 (T): HA 4.188 4.188 3.944 0.244 RESID 49 (T): C 175.500 175.500 174.749 0.751 RESID 49 (T): CA 62.578 62.578 64.567 -1.990 RESID 49 (T): CB 69.866 69.866 68.785 1.081 RESID 49 (T): H 8.251 8.251 8.129 0.122 RESID 50 (G): N 111.084 111.084 115.909 -4.825 RESID 50 (G): CA 45.502 45.502 45.370 0.132 RESID 50 (G): H 7.848 7.848 9.748 -1.900 RESID 51 (G): N 109.185 109.185 108.173 1.012 RESID 51 (G): CA 45.027 45.027 44.791 0.235 RESID 51 (G): H 8.053 8.053 7.854 0.199 RESID 52 (E): N 121.293 121.293 121.154 0.139 RESID 52 (E): HA 4.180 4.180 4.033 0.147 RESID 52 (E): C 176.300 176.300 177.049 -0.749 RESID 52 (E): CA 56.886 56.886 60.234 -3.348 RESID 52 (E): CB 30.180 30.180 29.651 0.529 RESID 52 (E): H 8.283 8.283 8.590 -0.307 RESID 53 (D): N 123.950 123.950 116.915 7.035 RESID 53 (D): HA 4.619 4.619 4.552 0.067 RESID 53 (D): C 176.200 176.200 177.875 -1.675 RESID 53 (D): CA 54.205 54.205 56.175 -1.970 RESID 53 (D): CB 41.734 41.734 39.936 1.798 RESID 53 (D): H 8.653 8.653 8.365 0.288 RESID 54 (A): N 125.053 125.053 123.063 1.990 RESID 54 (A): HA 4.090 4.090 4.071 0.019 RESID 54 (A): C 170.500 170.500 179.826 -9.326 RESID 54 (A): CA 55.025 55.025 54.837 0.189 RESID 54 (A): CB 18.681 18.681 18.045 0.636 RESID 54 (A): H 8.274 8.274 8.492 -0.218 RESID 55 (Q): N 119.004 119.004 117.430 1.574 RESID 55 (Q): HA 4.059 4.059 4.055 0.004 RESID 55 (Q): C 178.700 178.700 178.562 0.138 RESID 55 (Q): CA 58.824 58.824 58.531 0.293 RESID 55 (Q): CB 28.216 28.216 28.571 -0.355 RESID 55 (Q): H 8.223 8.223 8.133 0.090 RESID 56 (Y): N 120.546 120.546 121.283 -0.737 RESID 56 (Y): HA 4.151 4.151 4.193 -0.042 RESID 56 (Y): C 176.600 176.600 177.033 -0.433 RESID 56 (Y): CA 60.802 60.802 61.446 -0.644 RESID 56 (Y): CB 37.560 37.560 38.937 -1.377 RESID 56 (Y): H 8.210 8.210 8.255 -0.045 RESID 57 (D): N 119.988 119.988 120.341 -0.353 RESID 57 (D): HA 3.835 3.835 4.529 -0.694 RESID 57 (D): C 178.100 178.100 178.418 -0.318 RESID 57 (D): CA 58.013 58.013 58.516 -0.503 RESID 57 (D): CB 40.070 40.070 40.370 -0.299 RESID 57 (D): H 8.399 8.399 8.062 0.337 RESID 58 (A): N 120.051 120.051 122.266 -2.215 RESID 58 (A): HA 4.055 4.055 4.219 -0.164 RESID 58 (A): C 170.300 170.300 179.477 -9.177 RESID 58 (A): CA 55.069 55.069 55.090 -0.021 RESID 58 (A): CB 17.960 17.960 18.479 -0.519 RESID 58 (A): H 7.311 7.311 8.484 -1.173 RESID 59 (I): N 120.713 120.713 120.003 0.710 RESID 59 (I): HA 3.673 3.673 3.605 0.068 RESID 59 (I): C 177.900 177.900 177.317 0.583 RESID 59 (I): CA 65.433 65.433 64.903 0.530 RESID 59 (I): CB 38.891 38.891 37.745 1.146 RESID 59 (I): H 7.491 7.491 7.446 0.045 RESID 60 (Y): N 120.054 120.054 120.436 -0.382 RESID 60 (Y): HA 3.616 3.616 3.875 -0.259 RESID 60 (Y): C 178.300 178.300 177.253 1.047 RESID 60 (Y): CA 62.789 62.789 61.395 1.394 RESID 60 (Y): CB 37.908 37.908 38.310 -0.402 RESID 60 (Y): H 8.579 8.579 8.617 -0.038 RESID 61 (N): N 118.196 118.196 116.819 1.377 RESID 61 (N): HA 4.069 4.069 4.235 -0.166 RESID 61 (N): C 177.400 177.400 176.522 0.878 RESID 61 (N): CA 56.137 56.137 56.012 0.125 RESID 61 (N): CB 37.892 37.892 38.643 -0.751 RESID 61 (N): H 8.423 8.423 8.414 0.009 RESID 62 (N): N 119.601 119.601 116.311 3.290 RESID 62 (N): HA 4.386 4.386 4.586 -0.200 RESID 62 (N): CA 55.792 55.792 55.964 -0.172 RESID 62 (N): CB 38.785 38.785 39.182 -0.397 RESID 62 (N): H 7.842 7.842 7.577 0.265 RESID 63 (V): N 119.736 119.736 120.044 -0.308 RESID 63 (V): HA 3.578 3.578 3.900 -0.322 RESID 63 (V): CA 65.435 65.435 65.082 0.353 RESID 63 (V): CB 31.940 31.940 32.194 -0.254 RESID 63 (V): H 8.236 8.236 8.172 0.064 RESID 64 (T): N 106.873 106.873 110.550 -3.677 RESID 64 (T): HA 3.741 3.741 4.558 -0.817 RESID 64 (T): C 176.700 176.700 174.471 2.229 RESID 64 (T): CA 63.553 63.553 60.380 3.172 RESID 64 (T): CB 69.964 69.964 70.459 -0.495 RESID 64 (T): H 7.489 7.489 7.641 -0.152 RESID 65 (K): N 117.048 117.048 121.466 -4.418 RESID 65 (K): HA 3.834 3.834 4.298 -0.464 RESID 65 (K): C 176.900 176.900 176.862 0.038 RESID 65 (K): CA 57.080 57.080 54.990 2.090 RESID 65 (K): CB 30.114 30.114 30.474 -0.360 RESID 65 (K): H 7.486 7.486 8.458 -0.972 RESID 66 (G): N 105.864 105.864 108.285 -2.421 RESID 66 (G): C 175.300 175.300 174.142 1.158 RESID 66 (G): CA 45.113 45.113 45.820 -0.707 RESID 66 (G): H 7.916 7.916 7.470 0.446 RESID 67 (E): N 120.432 120.432 119.998 0.434 RESID 67 (E): HA 4.199 4.199 4.568 -0.369 RESID 67 (E): C 175.900 175.900 177.430 -1.530 RESID 67 (E): CA 56.148 56.148 54.961 1.187 RESID 67 (E): CB 30.096 30.096 31.274 -1.178 RESID 67 (E): H 7.497 7.497 7.981 -0.484 RESID 68 (N): N 119.053 119.053 116.475 2.578 RESID 68 (N): HA 4.684 4.684 4.363 0.321 RESID 68 (N): C 174.600 174.600 174.454 0.146 RESID 68 (N): CA 53.020 53.020 54.293 -1.273 RESID 68 (N): CB 37.355 37.355 38.240 -0.885 RESID 68 (N): H 8.575 8.575 8.680 -0.105 RESID 69 (G): N 110.097 110.097 106.018 4.079 RESID 69 (G): C 171.800 171.800 172.876 -1.076 RESID 69 (G): CA 43.903 43.903 44.482 -0.579 RESID 69 (G): H 7.195 7.195 7.644 -0.449 RESID 70 (V): N 121.816 121.816 116.410 5.406 RESID 70 (V): HA 3.542 3.542 4.372 -0.830 RESID 70 (V): C 175.200 175.200 174.946 0.254 RESID 70 (V): CA 62.807 62.807 61.551 1.256 RESID 70 (V): CB 32.625 32.625 30.681 1.944 RESID 70 (V): H 9.166 9.166 7.947 1.219 RESID 71 (S): N 124.469 124.469 122.137 2.332 RESID 71 (S): HA 4.719 4.719 4.863 -0.144 RESID 71 (S): C 174.700 174.700 175.941 -1.241 RESID 71 (S): CA 56.645 56.645 55.330 1.315 RESID 71 (S): CB 65.072 65.072 65.160 -0.088 RESID 71 (S): H 8.748 8.748 7.700 1.048 RESID 72 (F): N 123.011 123.011 119.570 3.441 RESID 72 (F): HA 3.637 3.637 4.392 -0.755 RESID 72 (F): C 176.800 176.800 177.284 -0.484 RESID 72 (F): CA 61.722 61.722 61.700 0.022 RESID 72 (F): CB 38.009 38.009 38.749 -0.740 RESID 72 (F): H 9.167 9.167 8.902 0.265 RESID 73 (D): N 116.787 116.787 118.100 -1.313 RESID 73 (D): HA 3.941 3.941 4.409 -0.468 RESID 73 (D): C 178.900 178.900 177.979 0.921 RESID 73 (D): CA 57.564 57.564 56.317 1.247 RESID 73 (D): CB 40.400 40.400 40.359 0.041 RESID 73 (D): H 8.256 8.256 7.947 0.309 RESID 74 (N): N 119.445 119.445 118.955 0.490 RESID 74 (N): HA 4.452 4.452 4.397 0.055 RESID 74 (N): C 177.600 177.600 177.351 0.249 RESID 74 (N): CA 55.282 55.282 56.542 -1.260 RESID 74 (N): CB 37.071 37.071 38.441 -1.369 RESID 74 (N): H 7.566 7.566 8.339 -0.773 RESID 75 (Y): N 125.730 125.730 121.335 4.395 RESID 75 (Y): HA 3.835 3.835 4.126 -0.291 RESID 75 (Y): C 176.200 176.200 177.601 -1.401 RESID 75 (Y): CA 62.040 62.040 61.996 0.044 RESID 75 (Y): CB 38.956 38.956 38.456 0.500 RESID 75 (Y): H 8.566 8.566 8.613 -0.047 RESID 76 (V): N 119.563 119.563 118.932 0.631 RESID 76 (V): HA 2.514 2.514 3.612 -1.098 RESID 76 (V): C 177.100 177.100 178.460 -1.360 RESID 76 (V): CA 66.698 66.698 66.872 -0.174 RESID 76 (V): CB 31.477 31.477 31.076 0.401 RESID 76 (V): H 8.183 8.183 7.765 0.418 RESID 77 (Q): N 116.604 116.604 116.857 -0.253 RESID 77 (Q): HA 3.666 3.666 4.079 -0.413 RESID 77 (Q): C 177.700 177.700 177.839 -0.139 RESID 77 (Q): CA 58.942 58.942 57.640 1.302 RESID 77 (Q): CB 28.026 28.026 28.303 -0.277 RESID 77 (Q): H 7.252 7.252 8.343 -1.091 RESID 78 (Y): N 119.637 119.637 120.619 -0.982 RESID 78 (Y): HA 4.089 4.089 4.354 -0.265 RESID 78 (Y): C 177.300 177.300 177.814 -0.514 RESID 78 (Y): CA 61.104 61.104 60.777 0.327 RESID 78 (Y): CB 38.676 38.676 39.197 -0.521 RESID 78 (Y): H 7.546 7.546 7.735 -0.189 RESID 79 (M): N 117.108 117.108 120.962 -3.854 RESID 79 (M): HA 3.733 3.733 4.229 -0.496 RESID 79 (M): C 169.500 169.500 177.520 -8.020 RESID 79 (M): CA 55.881 55.881 57.542 -1.661 RESID 79 (M): CB 31.061 31.061 32.835 -1.774 RESID 79 (M): H 8.167 8.167 9.048 -0.881 RESID 80 (K): N 120.568 120.568 118.214 2.354 RESID 80 (K): HA 3.958 3.958 4.117 -0.159 RESID 80 (K): C 178.100 178.100 178.908 -0.808 RESID 80 (K): CA 58.844 58.844 59.044 -0.200 RESID 80 (K): CB 32.027 32.027 31.576 0.451 RESID 80 (K): H 8.287 8.287 8.563 -0.276 RESID 81 (E): N 119.434 119.434 121.253 -1.819 RESID 81 (E): HA 3.987 3.987 4.043 -0.056 RESID 81 (E): C 178.400 178.400 177.550 0.850 RESID 81 (E): CA 58.205 58.205 59.068 -0.863 RESID 81 (E): CB 29.297 29.297 29.198 0.099 RESID 81 (E): H 7.466 7.466 7.995 -0.529 RESID 82 (K): N 119.075 119.075 117.648 1.427 RESID 82 (K): HA 3.944 3.944 4.222 -0.278 RESID 82 (K): CA 56.567 56.567 56.591 -0.024 RESID 82 (K): CB 31.055 31.055 32.987 -1.932 RESID 82 (K): H 7.665 7.665 7.382 0.283 RESID 83 (N): N 118.984 118.984 117.307 1.677 RESID 83 (N): HA 4.533 4.533 4.644 -0.111 RESID 83 (N): C 177.400 177.400 176.929 0.471 RESID 83 (N): CA 54.286 54.286 56.134 -1.848 RESID 83 (N): CB 39.094 39.094 39.147 -0.053 RESID 83 (N): H 7.873 7.873 8.264 -0.391 RESID 84 (D): N 121.016 121.016 119.792 1.224 RESID 84 (D): HA 4.482 4.482 4.570 -0.088 RESID 84 (D): CA 54.956 54.956 56.029 -1.073 RESID 84 (D): CB 40.994 40.994 40.327 0.667 RESID 84 (D): H 7.934 7.934 8.084 -0.150 RESID 85 (E): N 120.466 120.466 117.983 2.483 RESID 85 (E): HA 4.107 4.107 4.212 -0.105 RESID 85 (E): CA 56.722 56.722 56.562 0.160 RESID 85 (E): CB 30.231 30.231 30.287 -0.056 RESID 85 (E): H 7.866 7.866 8.010 -0.144 RESID 86 (N): N 120.117 120.117 120.701 -0.584 RESID 86 (N): HA 4.752 4.752 4.756 -0.004 RESID 86 (N): CA 51.239 51.239 52.567 -1.328 RESID 86 (N): CB 38.680 38.680 38.639 0.041 RESID 86 (N): H 8.025 8.025 7.673 0.352 RESID 87 (P): HA 4.358 4.358 4.672 -0.314 RESID 87 (P): CA 62.726 62.726 61.924 0.802 RESID 87 (P): CB 31.865 31.865 32.941 -1.077 RESID 88 (S): N 117.728 117.728 114.656 3.072 RESID 88 (S): CA 56.104 56.104 55.705 0.399 RESID 88 (S): CB 63.529 63.529 62.836 0.693 RESID 88 (S): H 8.127 8.127 8.098 0.029 RESID 89 (P): HA 4.118 4.118 3.683 0.435 RESID 89 (P): C 178.100 178.100 176.824 1.276 RESID 89 (P): CA 65.267 65.267 63.276 1.991 RESID 89 (P): CB 31.768 31.768 30.795 0.973 RESID 90 (E): N 118.598 118.598 118.561 0.037 RESID 90 (E): HA 4.013 4.013 1.454 2.559 RESID 90 (E): C 178.500 178.500 177.626 0.874 RESID 90 (E): CA 59.204 59.204 57.705 1.499 RESID 90 (E): CB 29.188 29.188 27.720 1.468 RESID 90 (E): H 8.457 8.457 8.061 0.396 RESID 91 (Q): N 120.629 120.629 117.733 2.896 RESID 91 (Q): HA 4.060 4.060 3.870 0.190 RESID 91 (Q): C 178.200 178.200 177.272 0.928 RESID 91 (Q): CA 57.928 57.928 57.525 0.403 RESID 91 (Q): CB 28.938 28.938 27.857 1.081 RESID 91 (Q): H 7.823 7.823 7.195 0.628 RESID 92 (L): N 120.262 120.262 119.954 0.308 RESID 92 (L): HA 3.701 3.701 3.856 -0.155 RESID 92 (L): C 177.700 177.700 178.168 -0.468 RESID 92 (L): CA 57.184 57.184 57.203 -0.019 RESID 92 (L): CB 41.137 41.137 42.234 -1.097 RESID 92 (L): H 7.962 7.962 7.445 0.517 RESID 93 (N): N 117.378 117.378 115.340 2.038 RESID 93 (N): HA 4.401 4.401 4.661 -0.260 RESID 93 (N): C 177.600 177.600 176.026 1.574 RESID 93 (N): CA 56.630 56.630 54.117 2.513 RESID 93 (N): CB 38.732 38.732 39.099 -0.367 RESID 93 (N): H 8.258 8.258 8.027 0.231 RESID 94 (E): N 120.196 120.196 119.260 0.936 RESID 94 (E): HA 4.032 4.032 4.278 -0.246 RESID 94 (E): C 178.800 178.800 177.658 1.142 RESID 94 (E): CA 59.097 59.097 57.659 1.438 RESID 94 (E): CB 29.446 29.446 29.137 0.309 RESID 94 (E): H 7.732 7.732 8.541 -0.809 RESID 95 (I): N 120.690 120.690 120.586 0.104 RESID 95 (I): HA 3.746 3.746 4.115 -0.369 RESID 95 (I): C 178.500 178.500 176.546 1.954 RESID 95 (I): CA 64.361 64.361 61.579 2.782 RESID 95 (I): CB 38.351 38.351 38.221 0.130 RESID 95 (I): H 7.655 7.655 8.156 -0.501 RESID 96 (F): N 119.593 119.593 120.202 -0.609 RESID 96 (F): HA 4.208 4.208 4.191 0.017 RESID 96 (F): C 177.500 177.500 176.564 0.936 RESID 96 (F): CA 58.841 58.841 58.179 0.662 RESID 96 (F): CB 37.592 37.592 38.367 -0.775 RESID 96 (F): H 8.372 8.372 8.335 0.037 RESID 97 (S): N 113.979 113.979 112.703 1.276 RESID 97 (S): HA 4.131 4.131 4.526 -0.395 RESID 97 (S): C 175.900 175.900 175.412 0.488 RESID 97 (S): CA 61.348 61.348 60.426 0.922 RESID 97 (S): CB 63.133 63.133 62.758 0.375 RESID 97 (S): H 8.066 8.066 8.017 0.049 RESID 98 (T): N 114.590 114.590 118.300 -3.710 RESID 98 (T): HA 4.218 4.218 4.313 -0.095 RESID 98 (T): C 176.000 176.000 175.962 0.038 RESID 98 (T): CA 64.178 64.178 64.904 -0.726 RESID 98 (T): CB 69.359 69.359 69.574 -0.215 RESID 98 (T): H 7.558 7.558 7.859 -0.301 RESID 99 (I): N 119.971 119.971 118.460 1.511 RESID 99 (I): HA 4.022 4.022 4.272 -0.250 RESID 99 (I): C 176.200 176.200 177.364 -1.164 RESID 99 (I): CA 62.832 62.832 63.110 -0.278 RESID 99 (I): CB 38.723 38.723 37.590 1.133 RESID 99 (I): H 7.710 7.710 7.916 -0.206 RESID 100 (A): N 124.270 124.270 123.301 0.969 RESID 100 (A): HA 4.118 4.118 4.328 -0.210 RESID 100 (A): CA 52.661 52.661 52.902 -0.241 RESID 100 (A): CB 18.923 18.923 18.924 -0.001 RESID 100 (A): H 8.022 8.022 8.119 -0.097 RESID 101 (A): N 121.274 121.274 121.249 0.025 RESID 101 (A): HA 4.109 4.109 3.920 0.189 RESID 101 (A): CA 53.408 53.408 53.296 0.112 RESID 101 (A): CB 18.232 18.232 17.560 0.672 RESID 101 (A): H 7.453 7.453 7.670 -0.217 RESID 102 (G): N 108.895 108.895 110.834 -1.939 RESID 102 (G): C 174.400 174.400 174.736 -0.336 RESID 102 (G): CA 45.494 45.494 45.120 0.374 RESID 102 (G): H 8.505 8.505 8.813 -0.308 RESID 103 (K): N 120.273 120.273 120.403 -0.130 RESID 103 (K): HA 4.492 4.492 4.740 -0.248 RESID 103 (K): C 176.400 176.400 175.796 0.604 RESID 103 (K): CA 55.928 55.928 54.797 1.131 RESID 103 (K): CB 33.927 33.927 34.081 -0.154 RESID 103 (K): H 7.840 7.840 7.949 -0.109 RESID 104 (D): N 120.706 120.706 118.298 2.408 RESID 104 (D): HA 4.499 4.499 4.380 0.119 RESID 104 (D): C 175.300 175.300 175.445 -0.145 RESID 104 (D): CA 54.989 54.989 55.743 -0.754 RESID 104 (D): CB 41.292 41.292 41.429 -0.137 RESID 104 (D): H 8.533 8.533 8.667 -0.134 RESID 105 (S): N 111.957 111.957 114.590 -2.633 RESID 105 (S): HA 4.798 4.798 4.982 -0.184 RESID 105 (S): C 174.400 174.400 173.612 0.788 RESID 105 (S): CA 57.085 57.085 56.473 0.612 RESID 105 (S): CB 64.825 64.825 66.008 -1.183 RESID 105 (S): H 7.593 7.593 7.728 -0.135 RESID 106 (I): N 117.998 117.998 124.135 -6.137 RESID 106 (I): HA 4.881 4.881 4.616 0.265 RESID 106 (I): CA 58.828 58.828 59.600 -0.772 RESID 106 (I): CB 41.368 41.368 40.028 1.340 RESID 106 (I): H 8.603 8.603 9.160 -0.557 RESID 107 (T): HA 4.861 4.861 4.623 0.238 RESID 107 (T): CA 59.889 59.889 61.788 -1.899 RESID 107 (T): CB 72.297 72.297 70.011 2.286 RESID 108 (E): N 122.308 122.308 123.730 -1.422 RESID 108 (E): HA 3.977 3.977 4.114 -0.137 RESID 108 (E): CA 60.890 60.890 60.337 0.553 RESID 108 (E): CB 29.526 29.526 29.546 -0.020 RESID 108 (E): H 9.466 9.466 9.712 -0.246 RESID 109 (T): N 115.054 115.054 111.588 3.466 RESID 109 (T): HA 3.996 3.996 4.126 -0.130 RESID 109 (T): CA 66.447 66.447 65.264 1.183 RESID 109 (T): CB 68.440 68.440 68.592 -0.152 RESID 109 (T): H 8.056 8.056 7.943 0.113 RESID 110 (D): N 122.782 122.782 121.873 0.909 RESID 110 (D): HA 4.239 4.239 4.627 -0.388 RESID 110 (D): CA 57.660 57.660 56.362 1.298 RESID 110 (D): CB 41.009 41.009 41.525 -0.516 RESID 110 (D): H 7.724 7.724 7.692 0.032 RESID 111 (M): N 118.815 118.815 119.287 -0.472 RESID 111 (M): HA 3.697 3.697 3.996 -0.299 RESID 111 (M): CA 60.349 60.349 59.698 0.651 RESID 111 (M): CB 34.330 34.330 32.929 1.401 RESID 111 (M): H 7.838 7.838 8.172 -0.334 RESID 112 (Q): N 119.936 119.936 115.557 4.379 RESID 112 (Q): HA 4.003 4.003 4.137 -0.134 RESID 112 (Q): CA 58.941 58.941 57.767 1.174 RESID 112 (Q): CB 28.308 28.308 28.362 -0.054 RESID 112 (Q): H 8.306 8.306 8.294 0.012 RESID 113 (K): N 122.060 122.060 119.069 2.991 RESID 113 (K): HA 3.978 3.978 4.286 -0.308 RESID 113 (K): CA 58.991 58.991 57.043 1.948 RESID 113 (K): CB 32.169 32.169 32.623 -0.454 RESID 113 (K): H 8.372 8.372 7.625 0.747 RESID 114 (A): N 119.673 119.673 120.444 -0.771 RESID 114 (A): HA 4.253 4.253 4.305 -0.052 RESID 114 (A): C 177.400 177.400 177.925 -0.525 RESID 114 (A): CA 52.116 52.116 52.950 -0.834 RESID 114 (A): CB 19.202 19.202 18.487 0.715 RESID 114 (A): H 7.403 7.403 8.156 -0.753 RESID 115 (G): N 131.200 131.200 105.548 25.652 RESID 115 (G): C 175.300 175.300 174.750 0.550 RESID 115 (G): CA 45.484 45.484 44.894 0.590 RESID 115 (G): H 7.735 7.735 8.113 -0.378 RESID 116 (M): N 118.811 118.811 119.515 -0.704 RESID 116 (M): HA 4.225 4.225 4.404 -0.179 RESID 116 (M): C 175.600 175.600 175.884 -0.284 RESID 116 (M): CA 56.950 56.950 56.101 0.849 RESID 116 (M): CB 33.851 33.851 33.294 0.557 RESID 116 (M): H 7.489 7.489 7.579 -0.090 RESID 117 (S): N 118.393 118.393 116.736 1.657 RESID 117 (S): HA 4.374 4.374 4.594 -0.220 RESID 117 (S): C 174.800 174.800 175.454 -0.654 RESID 117 (S): CA 56.930 56.930 56.385 0.545 RESID 117 (S): CB 65.623 65.623 65.255 0.368 RESID 117 (S): H 8.537 8.537 8.640 -0.103 RESID 118 (A): N 124.185 124.185 125.179 -0.994 RESID 118 (A): HA 3.946 3.946 4.077 -0.131 RESID 118 (A): C 170.200 170.200 179.103 -8.903 RESID 118 (A): CA 55.627 55.627 55.314 0.313 RESID 118 (A): CB 17.964 17.964 18.745 -0.781 RESID 118 (A): H 8.824 8.824 8.786 0.038 RESID 119 (E): N 117.484 117.484 117.454 0.030 RESID 119 (E): HA 3.954 3.954 4.093 -0.139 RESID 119 (E): C 169.700 169.700 178.239 -8.539 RESID 119 (E): CA 60.016 60.016 58.548 1.468 RESID 119 (E): CB 28.990 28.990 28.470 0.520 RESID 119 (E): H 8.747 8.747 8.765 -0.018 RESID 120 (Q): N 121.575 121.575 118.610 2.965 RESID 120 (Q): HA 3.932 3.932 4.253 -0.322 RESID 120 (Q): C 177.900 177.900 178.237 -0.337 RESID 120 (Q): CA 59.022 59.022 57.837 1.185 RESID 120 (Q): CB 28.870 28.870 29.490 -0.620 RESID 120 (Q): H 7.716 7.716 7.547 0.169 RESID 121 (I): N 120.829 120.829 121.361 -0.532 RESID 121 (I): HA 3.511 3.511 3.512 -0.001 RESID 121 (I): CA 65.948 65.948 65.145 0.803 RESID 121 (I): CB 38.026 38.026 37.809 0.216 RESID 121 (I): H 8.282 8.282 8.323 -0.041 RESID 122 (E): N 119.183 119.183 117.487 1.696 RESID 122 (E): HA 3.760 3.760 4.038 -0.278 RESID 122 (E): C 178.900 178.900 178.908 -0.008 RESID 122 (E): CA 59.188 59.188 58.109 1.079 RESID 122 (E): CB 28.963 28.963 28.758 0.205 RESID 122 (E): H 8.192 8.192 8.488 -0.296 RESID 123 (Y): N 120.766 120.766 121.897 -1.131 RESID 123 (Y): HA 4.010 4.010 4.211 -0.201 RESID 123 (Y): C 177.700 177.700 177.265 0.435 RESID 123 (Y): CA 61.797 61.797 61.548 0.249 RESID 123 (Y): CB 37.919 37.919 38.459 -0.540 RESID 123 (Y): H 7.637 7.637 7.679 -0.042 RESID 124 (V): N 122.269 122.269 119.626 2.643 RESID 124 (V): HA 3.139 3.139 3.414 -0.276 RESID 124 (V): C 170.900 170.900 177.680 -6.780 RESID 124 (V): CA 67.172 67.172 66.921 0.251 RESID 124 (V): CB 31.308 31.308 31.145 0.163 RESID 124 (V): H 7.976 7.976 8.215 -0.239 RESID 125 (K): N 117.140 117.140 116.645 0.495 RESID 125 (K): HA 3.189 3.189 4.108 -0.919 RESID 125 (K): CA 58.878 58.878 58.462 0.415 RESID 125 (K): CB 32.179 32.179 32.324 -0.145 RESID 125 (K): H 7.967 7.967 7.725 0.242 RESID 126 (A): N 118.076 118.076 119.632 -1.556 RESID 126 (A): HA 4.174 4.174 4.401 -0.227 RESID 126 (A): C 178.500 178.500 178.480 0.020 RESID 126 (A): CA 52.910 52.910 53.684 -0.773 RESID 126 (A): CB 19.425 19.425 19.281 0.144 RESID 126 (A): H 7.386 7.386 7.476 -0.090 RESID 127 (N): N 114.608 114.608 115.432 -0.824 RESID 127 (N): HA 4.647 4.647 4.827 -0.180 RESID 127 (N): C 173.900 173.900 173.967 -0.067 RESID 127 (N): CA 54.749 54.749 53.109 1.640 RESID 127 (N): CB 41.696 41.696 40.863 0.833 RESID 127 (N): H 7.276 7.276 7.929 -0.653 RESID 128 (L): N 122.909 122.909 120.949 1.960 RESID 128 (L): HA 4.529 4.529 4.970 -0.441 RESID 128 (L): CA 53.867 53.867 52.035 1.831 RESID 128 (L): CB 41.539 41.539 43.543 -2.004 RESID 128 (L): H 7.985 7.985 8.087 -0.102 RESID 129 (P): HA 4.448 4.448 4.788 -0.340 RESID 129 (P): C 177.500 177.500 175.467 2.033 RESID 129 (P): CA 62.193 62.193 61.728 0.465 RESID 129 (P): CB 32.142 32.142 33.198 -1.056 RESID 130 (Q): N 122.257 122.257 116.433 5.824 RESID 130 (Q): HA 4.110 4.110 4.925 -0.815 RESID 130 (Q): CA 56.201 56.201 54.388 1.813 RESID 130 (Q): CB 30.013 30.013 31.784 -1.771 RESID 130 (Q): H 8.493 8.493 8.314 0.179 RESID 131 (K): N 125.905 125.905 123.961 1.944 RESID 131 (K): HA 4.181 4.181 4.431 -0.250 RESID 131 (K): C 176.400 176.400 177.136 -0.736 RESID 131 (K): CA 56.137 56.137 55.516 0.621 RESID 131 (K): CB 35.078 35.078 31.291 3.787 RESID 131 (K): H 8.180 8.180 8.236 -0.056 RESID 132 (G): N 123.073 123.073 115.056 8.017 RESID 132 (G): H 8.071 8.071 8.514 -0.443 RESID 133 (D): CA 54.013 54.013 53.304 0.709 RESID 133 (D): CB 40.622 40.622 42.687 -2.065 RESID 134 (G): N 108.689 108.689 108.377 0.312 RESID 134 (G): CA 45.194 45.194 44.688 0.506 RESID 134 (G): H 7.729 7.729 8.070 -0.341 RESID 135 (Y): HA 4.723 4.723 5.292 -0.569 RESID 135 (Y): C 175.300 175.300 176.168 -0.868 RESID 135 (Y): CA 58.138 58.138 56.764 1.374 RESID 135 (Y): CB 40.943 40.943 38.520 2.423 RESID 136 (D): N 122.768 122.768 126.741 -3.973 RESID 136 (D): HA 4.547 4.547 4.608 -0.061 RESID 136 (D): C 175.100 175.100 177.501 -2.401 RESID 136 (D): CA 52.882 52.882 55.624 -2.742 RESID 136 (D): CB 41.308 41.308 40.128 1.180 RESID 136 (D): H 8.737 8.737 8.710 0.027 RESID 137 (Y): N 124.052 124.052 123.922 0.130 RESID 137 (Y): HA 4.218 4.218 4.554 -0.336 RESID 137 (Y): C 176.000 176.000 176.280 -0.280 RESID 137 (Y): CA 58.786 58.786 57.930 0.856 RESID 137 (Y): CB 38.481 38.481 37.153 1.328 RESID 137 (Y): H 7.526 7.526 8.522 -0.996 RESID 138 (A): N 124.484 124.484 123.554 0.930 RESID 138 (A): HA 3.867 3.867 4.156 -0.289 RESID 138 (A): CA 54.520 54.520 53.167 1.353 RESID 138 (A): CB 18.142 18.142 18.002 0.140 RESID 138 (A): H 7.839 7.839 8.256 -0.417 RESID 139 (A): N 119.418 119.418 120.615 -1.197 RESID 139 (A): HA 4.070 4.070 4.224 -0.154 RESID 139 (A): CA 53.304 53.304 54.420 -1.116 RESID 139 (A): CB 18.856 18.856 18.309 0.547 RESID 139 (A): H 7.632 7.632 8.084 -0.452 RESID 140 (W): N 119.411 119.411 120.599 -1.188 RESID 140 (W): HA 4.443 4.443 4.503 -0.060 RESID 140 (W): C 169.900 169.900 177.618 -7.718 RESID 140 (W): CA 58.403 58.403 61.885 -3.482 RESID 140 (W): CB 30.053 30.053 30.328 -0.275 RESID 140 (W): H 7.618 7.618 7.881 -0.263 RESID 141 (V): N 119.003 119.003 119.691 -0.688 RESID 141 (V): HA 3.788 3.788 3.499 0.289 RESID 141 (V): C 177.600 177.600 176.664 0.936 RESID 141 (V): CA 62.843 62.843 63.670 -0.827 RESID 141 (V): CB 32.438 32.438 31.965 0.473 RESID 141 (V): H 7.715 7.715 7.886 -0.171 RESID 142 (K): N 123.396 123.396 118.827 4.569 RESID 142 (K): HA 4.183 4.183 4.096 0.087 RESID 142 (K): CA 56.610 56.610 58.145 -1.535 RESID 142 (K): CB 32.952 32.952 32.391 0.561 RESID 142 (K): H 7.655 7.655 7.880 -0.225 RESID 143 (T): N 114.838 114.838 113.589 1.249 RESID 143 (T): HA 4.262 4.262 4.440 -0.178 RESID 143 (T): CA 61.601 61.601 62.245 -0.644 RESID 143 (T): CB 69.843 69.843 69.857 -0.014 RESID 143 (T): H 7.904 7.904 7.359 0.545 N HA C CA CB H RESID 3 (S): 2.972 ----- 1.590 -3.222 0.699 -0.476 RESID 4 (S): -2.090 -0.129 -0.440 0.187 -0.229 -0.036 RESID 5 (G): -3.945 ----- 1.933 -0.611 ----- -0.613 RESID 6 (V): -2.098 0.134 ----- -0.279 0.490 0.090 RESID 7 (T): 1.446 -0.110 ----- 0.995 -0.039 -0.058 RESID 8 (A): -6.390 -0.196 ----- 0.884 -0.523 0.103 RESID 9 (E): 0.176 -0.200 -9.053 0.676 -0.721 0.583 RESID 10 (Q): 1.506 -0.538 -0.936 -0.555 0.195 0.286 RESID 11 (M): 3.035 -0.411 1.049 0.472 -1.050 0.192 RESID 12 (Q): 3.092 -0.123 0.504 1.109 -1.569 0.027 RESID 13 (E): -0.207 -0.037 -8.541 0.192 -0.750 -0.381 RESID 14 (F): 0.761 0.747 1.254 -2.513 -0.948 -0.202 RESID 15 (K): 2.720 2.146 0.038 1.272 0.821 1.321 RESID 16 (Q): -0.725 0.161 -8.803 1.155 0.380 0.461 RESID 17 (S): -0.594 0.095 -1.506 -0.397 -0.531 0.060 RESID 18 (F): 6.524 -1.335 0.353 5.318 1.759 0.797 RESID 19 (D): -6.426 -0.155 1.199 -0.270 -0.885 0.654 RESID 20 (A): 0.978 -0.142 -9.342 0.203 -0.713 -0.362 RESID 21 (F): -1.628 -0.255 -1.771 -0.428 -0.876 -0.512 RESID 22 (D): 0.983 -0.329 0.471 -2.156 -4.483 -1.256 RESID 23 (G): 0.198 ----- -0.136 2.224 ----- -1.139 RESID 24 (N): -5.680 -0.040 0.067 -2.574 -3.024 -1.249 RESID 25 (H): -1.288 -0.242 -1.039 -0.931 -0.850 -1.473 RESID 26 (D): 0.557 0.017 ----- -0.994 -0.729 0.157 RESID 27 (G): 5.632 ----- -0.386 1.274 ----- 1.990 RESID 28 (I): -2.492 0.219 1.933 -0.747 1.321 -0.506 RESID 29 (L): 5.179 0.811 1.230 -0.263 -4.758 0.682 RESID 30 (D): 2.201 0.006 -1.938 -0.830 -2.664 0.490 RESID 31 (K): -6.654 -0.429 -8.352 1.580 0.672 -0.390 RESID 32 (L): 1.284 0.249 -1.219 -0.416 -0.520 -0.797 RESID 33 (E): 6.229 -0.029 ----- 0.951 2.150 0.973 RESID 34 (F): -4.192 -0.125 -0.687 0.375 -2.261 0.853 RESID 35 (R): 1.619 -0.889 0.950 -0.689 -0.300 -1.070 RESID 36 (S): 1.107 -0.204 ----- 0.666 0.215 0.306 RESID 37 (C): 1.748 -0.114 ----- -2.059 -0.528 -0.508 RESID 38 (L): -2.006 -0.162 -8.380 0.565 0.156 0.197 RESID 39 (S): -1.491 -0.367 0.680 -0.315 -0.310 -0.339 RESID 40 (S): 1.427 -0.095 -0.055 0.430 -0.320 -0.084 RESID 41 (M): -2.268 0.047 0.019 0.126 1.342 -0.435 RESID 42 (G): 1.446 ----- 0.586 0.432 ----- 0.067 RESID 43 (L): -1.329 -0.233 -0.699 -0.049 -0.269 -0.273 RESID 44 (I): -2.575 -0.107 0.380 -1.118 1.944 -0.631 RESID 45 (D): -4.062 -0.375 -0.115 1.024 -3.512 -0.126 RESID 46 (I): 0.067 -0.051 -0.404 -1.018 0.914 -0.386 RESID 47 (D): 2.066 0.131 -0.474 -2.788 0.337 0.072 RESID 48 (F): 1.425 -0.223 1.435 1.401 -0.117 0.578 RESID 49 (T): -8.654 0.244 0.751 -1.990 1.081 0.122 RESID 50 (G): -4.825 ----- ----- 0.132 ----- -1.900 RESID 51 (G): 1.012 ----- ----- 0.235 ----- 0.199 RESID 52 (E): 0.139 0.147 -0.749 -3.348 0.529 -0.307 RESID 53 (D): 7.035 0.067 -1.675 -1.970 1.798 0.288 RESID 54 (A): 1.990 0.019 -9.326 0.189 0.636 -0.218 RESID 55 (Q): 1.574 0.004 0.138 0.293 -0.355 0.090 RESID 56 (Y): -0.737 -0.042 -0.433 -0.644 -1.377 -0.045 RESID 57 (D): -0.353 -0.694 -0.318 -0.503 -0.299 0.337 RESID 58 (A): -2.215 -0.164 -9.177 -0.021 -0.519 -1.173 RESID 59 (I): 0.710 0.068 0.583 0.530 1.146 0.045 RESID 60 (Y): -0.382 -0.259 1.047 1.394 -0.402 -0.038 RESID 61 (N): 1.377 -0.166 0.878 0.125 -0.751 0.009 RESID 62 (N): 3.290 -0.200 ----- -0.172 -0.397 0.265 RESID 63 (V): -0.308 -0.322 ----- 0.353 -0.254 0.064 RESID 64 (T): -3.677 -0.817 2.229 3.172 -0.495 -0.152 RESID 65 (K): -4.418 -0.464 0.038 2.090 -0.360 -0.972 RESID 66 (G): -2.421 ----- 1.158 -0.707 ----- 0.446 RESID 67 (E): 0.434 -0.369 -1.530 1.187 -1.178 -0.484 RESID 68 (N): 2.578 0.321 0.146 -1.273 -0.885 -0.105 RESID 69 (G): 4.079 ----- -1.076 -0.579 ----- -0.449 RESID 70 (V): 5.406 -0.830 0.254 1.256 1.944 1.219 RESID 71 (S): 2.332 -0.144 -1.241 1.315 -0.088 1.048 RESID 72 (F): 3.441 -0.755 -0.484 0.022 -0.740 0.265 RESID 73 (D): -1.313 -0.468 0.921 1.247 0.041 0.309 RESID 74 (N): 0.490 0.055 0.249 -1.260 -1.369 -0.773 RESID 75 (Y): 4.395 -0.291 -1.401 0.044 0.500 -0.047 RESID 76 (V): 0.631 -1.098 -1.360 -0.174 0.401 0.418 RESID 77 (Q): -0.253 -0.413 -0.139 1.302 -0.277 -1.091 RESID 78 (Y): -0.982 -0.265 -0.514 0.327 -0.521 -0.189 RESID 79 (M): -3.854 -0.496 -8.020 -1.661 -1.774 -0.881 RESID 80 (K): 2.354 -0.159 -0.808 -0.200 0.451 -0.276 RESID 81 (E): -1.819 -0.056 0.850 -0.863 0.099 -0.529 RESID 82 (K): 1.427 -0.278 ----- -0.024 -1.932 0.283 RESID 83 (N): 1.677 -0.111 0.471 -1.848 -0.053 -0.391 RESID 84 (D): 1.224 -0.088 ----- -1.073 0.667 -0.150 RESID 85 (E): 2.483 -0.105 ----- 0.160 -0.056 -0.144 RESID 86 (N): -0.584 -0.004 ----- -1.328 0.041 0.352 RESID 87 (P): ----- -0.314 ----- 0.802 -1.077 ----- RESID 88 (S): 3.072 ----- ----- 0.399 0.693 0.029 RESID 89 (P): ----- 0.435 1.276 1.991 0.973 ----- RESID 90 (E): 0.037 2.559 0.874 1.499 1.468 0.396 RESID 91 (Q): 2.896 0.190 0.928 0.403 1.081 0.628 RESID 92 (L): 0.308 -0.155 -0.468 -0.019 -1.097 0.517 RESID 93 (N): 2.038 -0.260 1.574 2.513 -0.367 0.231 RESID 94 (E): 0.936 -0.246 1.142 1.438 0.309 -0.809 RESID 95 (I): 0.104 -0.369 1.954 2.782 0.130 -0.501 RESID 96 (F): -0.609 0.017 0.936 0.662 -0.775 0.037 RESID 97 (S): 1.276 -0.395 0.488 0.922 0.375 0.049 RESID 98 (T): -3.710 -0.095 0.038 -0.726 -0.215 -0.301 RESID 99 (I): 1.511 -0.250 -1.164 -0.278 1.133 -0.206 RESID 100 (A): 0.969 -0.210 ----- -0.241 -0.001 -0.097 RESID 101 (A): 0.025 0.189 ----- 0.112 0.672 -0.217 RESID 102 (G): -1.939 ----- -0.336 0.374 ----- -0.308 RESID 103 (K): -0.130 -0.248 0.604 1.131 -0.154 -0.109 RESID 104 (D): 2.408 0.119 -0.145 -0.754 -0.137 -0.134 RESID 105 (S): -2.633 -0.184 0.788 0.612 -1.183 -0.135 RESID 106 (I): -6.137 0.265 ----- -0.772 1.340 -0.557 RESID 107 (T): ----- 0.238 ----- -1.899 2.286 ----- RESID 108 (E): -1.422 -0.137 ----- 0.553 -0.020 -0.246 RESID 109 (T): 3.466 -0.130 ----- 1.183 -0.152 0.113 RESID 110 (D): 0.909 -0.388 ----- 1.298 -0.516 0.032 RESID 111 (M): -0.472 -0.299 ----- 0.651 1.401 -0.334 RESID 112 (Q): 4.379 -0.134 ----- 1.174 -0.054 0.012 RESID 113 (K): 2.991 -0.308 ----- 1.948 -0.454 0.747 RESID 114 (A): -0.771 -0.052 -0.525 -0.834 0.715 -0.753 RESID 115 (G): 25.652 ----- 0.550 0.590 ----- -0.378 RESID 116 (M): -0.704 -0.179 -0.284 0.849 0.557 -0.090 RESID 117 (S): 1.657 -0.220 -0.654 0.545 0.368 -0.103 RESID 118 (A): -0.994 -0.131 -8.903 0.313 -0.781 0.038 RESID 119 (E): 0.030 -0.139 -8.539 1.468 0.520 -0.018 RESID 120 (Q): 2.965 -0.322 -0.337 1.185 -0.620 0.169 RESID 121 (I): -0.532 -0.001 ----- 0.803 0.216 -0.041 RESID 122 (E): 1.696 -0.278 -0.008 1.079 0.205 -0.296 RESID 123 (Y): -1.131 -0.201 0.435 0.249 -0.540 -0.042 RESID 124 (V): 2.643 -0.276 -6.780 0.251 0.163 -0.239 RESID 125 (K): 0.495 -0.919 ----- 0.415 -0.145 0.242 RESID 126 (A): -1.556 -0.227 0.020 -0.773 0.144 -0.090 RESID 127 (N): -0.824 -0.180 -0.067 1.640 0.833 -0.653 RESID 128 (L): 1.960 -0.441 ----- 1.831 -2.004 -0.102 RESID 129 (P): ----- -0.340 2.033 0.465 -1.056 ----- RESID 130 (Q): 5.824 -0.815 ----- 1.813 -1.771 0.179 RESID 131 (K): 1.944 -0.250 -0.736 0.621 3.787 -0.056 RESID 132 (G): 8.017 ----- ----- ----- ----- -0.443 RESID 133 (D): ----- ----- ----- 0.709 -2.065 ----- RESID 134 (G): 0.312 ----- ----- 0.506 ----- -0.341 RESID 135 (Y): ----- -0.569 -0.868 1.374 2.423 ----- RESID 136 (D): -3.973 -0.061 -2.401 -2.742 1.180 0.027 RESID 137 (Y): 0.130 -0.336 -0.280 0.856 1.328 -0.996 RESID 138 (A): 0.930 -0.289 ----- 1.353 0.140 -0.417 RESID 139 (A): -1.197 -0.154 ----- -1.116 0.547 -0.452 RESID 140 (W): -1.188 -0.060 -7.718 -3.482 -0.275 -0.263 RESID 141 (V): -0.688 0.289 0.936 -0.827 0.473 -0.171 RESID 142 (K): 4.569 0.087 ----- -1.535 0.561 -0.225 RESID 143 (T): 1.249 -0.178 ----- -0.644 -0.014 0.545 DATA CS_STAT_INFO N RMS: 3.622 ppm Count: 135 Average Difference: -0.506 +/- 3.599 ppm DATA CS_STAT_INFO HA RMS: 0.452 ppm Count: 145 Average Difference: 0.104 +/- 0.441 ppm DATA CS_STAT_INFO C RMS: 3.184 ppm Count: 104 Average Difference: 0.952 +/- 3.053 ppm DATA CS_STAT_INFO CA RMS: 1.333 ppm Count: 141 Average Difference: -0.115 +/- 1.333 ppm DATA CS_STAT_INFO CB RMS: 1.222 ppm Count: 129 Average Difference: 0.111 +/- 1.222 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 135 Average Difference: 0.097 +/- 0.549 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 173.550 5.350 RESID 2 (S): CA 57.200 57.200 58.317 -1.117 RESID 3 (S): N 121.400 121.400 116.331 5.069 RESID 3 (S): C 174.700 174.700 174.341 0.359 RESID 3 (S): CA 54.500 54.500 57.836 -3.336 RESID 3 (S): CB 63.800 63.800 64.208 -0.408 RESID 3 (S): H 7.600 7.600 7.898 -0.298 RESID 4 (S): N 118.232 118.232 120.800 -2.568 RESID 4 (S): HA 4.352 4.352 4.535 -0.183 RESID 4 (S): C 175.000 175.000 174.966 0.034 RESID 4 (S): CA 58.739 58.739 59.043 -0.304 RESID 4 (S): CB 63.735 63.735 63.709 0.027 RESID 4 (S): H 8.245 8.245 8.792 -0.547 RESID 5 (G): N 111.015 111.015 111.915 -0.900 RESID 5 (G): C 175.900 175.900 173.687 2.213 RESID 5 (G): CA 45.178 45.178 45.632 -0.454 RESID 5 (G): H 8.282 8.282 8.940 -0.658 RESID 6 (V): N 119.582 119.582 118.496 1.086 RESID 6 (V): HA 4.336 4.336 4.289 0.047 RESID 6 (V): CA 61.360 61.360 60.485 0.875 RESID 6 (V): CB 33.324 33.324 33.368 -0.044 RESID 6 (V): H 7.829 7.829 7.433 0.396 RESID 7 (T): N 118.152 118.152 118.749 -0.597 RESID 7 (T): HA 4.319 4.319 4.376 -0.057 RESID 7 (T): CA 61.162 61.162 61.477 -0.315 RESID 7 (T): CB 71.098 71.098 70.510 0.588 RESID 7 (T): H 8.366 8.366 8.428 -0.062 RESID 8 (A): N 124.443 124.443 129.512 -5.069 RESID 8 (A): HA 4.013 4.013 4.187 -0.174 RESID 8 (A): CA 55.321 55.321 54.496 0.825 RESID 8 (A): CB 17.954 17.954 18.698 -0.744 RESID 8 (A): H 8.796 8.796 8.858 -0.062 RESID 9 (E): N 118.606 118.606 118.610 -0.004 RESID 9 (E): HA 3.922 3.922 3.936 -0.014 RESID 9 (E): C 169.300 169.300 178.426 -9.126 RESID 9 (E): CA 60.093 60.093 59.599 0.494 RESID 9 (E): CB 28.933 28.933 29.402 -0.469 RESID 9 (E): H 8.646 8.646 7.857 0.789 RESID 10 (Q): N 121.225 121.225 119.015 2.210 RESID 10 (Q): HA 3.693 3.693 4.182 -0.489 RESID 10 (Q): C 177.800 177.800 178.539 -0.739 RESID 10 (Q): CA 58.328 58.328 58.587 -0.259 RESID 10 (Q): CB 28.672 28.672 28.775 -0.103 RESID 10 (Q): H 7.685 7.685 7.658 0.027 RESID 11 (M): N 118.608 118.608 115.554 3.054 RESID 11 (M): HA 4.312 4.312 3.849 0.463 RESID 11 (M): C 178.800 178.800 176.860 1.940 RESID 11 (M): CA 57.764 57.764 58.496 -0.732 RESID 11 (M): CB 30.911 30.911 32.396 -1.485 RESID 11 (M): H 8.346 8.346 7.949 0.397 RESID 12 (Q): N 118.886 118.886 115.435 3.451 RESID 12 (Q): HA 4.054 4.054 4.094 -0.040 RESID 12 (Q): C 178.500 178.500 178.055 0.445 RESID 12 (Q): CA 58.776 58.776 57.277 1.499 RESID 12 (Q): CB 28.168 28.168 29.508 -1.340 RESID 12 (Q): H 7.737 7.737 7.702 0.035 RESID 13 (E): N 121.503 121.503 121.844 -0.341 RESID 13 (E): HA 4.057 4.057 4.065 -0.008 RESID 13 (E): C 170.100 170.100 178.705 -8.605 RESID 13 (E): CA 59.477 59.477 58.966 0.511 RESID 13 (E): CB 29.118 29.118 28.877 0.241 RESID 13 (E): H 7.614 7.614 7.977 -0.363 RESID 14 (F): N 119.656 119.656 119.419 0.237 RESID 14 (F): HA 5.120 5.120 5.015 0.105 RESID 14 (F): C 178.400 178.400 177.691 0.709 RESID 14 (F): CA 57.878 57.878 58.532 -0.654 RESID 14 (F): CB 37.830 37.830 38.807 -0.977 RESID 14 (F): H 8.661 8.661 8.692 -0.031 RESID 15 (K): N 121.752 121.752 119.830 1.922 RESID 15 (K): HA 4.030 4.030 3.783 0.247 RESID 15 (K): C 177.600 177.600 178.115 -0.515 RESID 15 (K): CA 59.095 59.095 59.425 -0.330 RESID 15 (K): CB 32.008 32.008 31.750 0.258 RESID 15 (K): H 8.620 8.620 7.628 0.992 RESID 16 (Q): N 117.648 117.648 119.140 -1.492 RESID 16 (Q): HA 4.132 4.132 3.949 0.183 RESID 16 (Q): C 169.500 169.500 177.880 -8.380 RESID 16 (Q): CA 59.172 59.172 58.186 0.986 RESID 16 (Q): CB 28.548 28.548 28.564 -0.017 RESID 16 (Q): H 7.994 7.994 7.785 0.209 RESID 17 (S): N 115.990 115.990 116.957 -0.967 RESID 17 (S): HA 4.353 4.353 4.263 0.090 RESID 17 (S): C 175.100 175.100 177.078 -1.978 RESID 17 (S): CA 61.404 61.404 61.604 -0.200 RESID 17 (S): CB 62.851 62.851 63.363 -0.512 RESID 17 (S): H 8.238 8.238 8.331 -0.093 RESID 18 (F): N 124.236 124.236 121.486 2.750 RESID 18 (F): HA 3.626 3.626 5.009 -1.383 RESID 18 (F): C 177.400 177.400 177.726 -0.326 RESID 18 (F): CA 62.408 62.408 58.476 3.932 RESID 18 (F): CB 40.164 40.164 38.745 1.419 RESID 18 (F): H 8.605 8.605 8.455 0.150 RESID 19 (D): N 116.393 116.393 122.666 -6.273 RESID 19 (D): HA 4.297 4.297 3.874 0.423 RESID 19 (D): C 178.900 178.900 178.571 0.329 RESID 19 (D): CA 57.151 57.151 57.612 -0.461 RESID 19 (D): CB 40.100 40.100 40.547 -0.447 RESID 19 (D): H 8.539 8.539 7.710 0.829 RESID 20 (A): N 121.291 121.291 121.312 -0.021 RESID 20 (A): HA 3.865 3.865 3.862 0.003 RESID 20 (A): C 169.300 169.300 178.428 -9.128 RESID 20 (A): CA 54.443 54.443 54.361 0.082 RESID 20 (A): CB 17.830 17.830 18.245 -0.415 RESID 20 (A): H 7.600 7.600 7.772 -0.172 RESID 21 (F): N 114.007 114.007 113.912 0.095 RESID 21 (F): HA 4.287 4.287 4.802 -0.515 RESID 21 (F): C 175.000 175.000 174.418 0.582 RESID 21 (F): CA 59.469 59.469 56.803 2.666 RESID 21 (F): CB 39.508 39.508 39.523 -0.015 RESID 21 (F): H 7.308 7.308 7.600 -0.292 RESID 22 (D): N 122.514 122.514 119.907 2.607 RESID 22 (D): HA 4.402 4.402 4.905 -0.503 RESID 22 (D): C 177.500 177.500 175.977 1.523 RESID 22 (D): CA 52.146 52.146 52.449 -0.303 RESID 22 (D): CB 38.170 38.170 43.907 -5.737 RESID 22 (D): H 7.356 7.356 7.416 -0.060 RESID 23 (G): N 111.760 111.760 108.754 3.006 RESID 23 (G): C 174.300 174.300 174.452 -0.152 RESID 23 (G): CA 47.327 47.327 45.109 2.218 RESID 23 (G): H 7.578 7.578 8.621 -1.043 RESID 24 (N): N 113.459 113.459 118.523 -5.064 RESID 24 (N): HA 4.578 4.578 4.908 -0.330 RESID 24 (N): C 175.100 175.100 175.294 -0.194 RESID 24 (N): CA 50.900 50.900 53.421 -2.521 RESID 24 (N): CB 36.737 36.737 40.401 -3.664 RESID 24 (N): H 7.506 7.506 8.680 -1.174 RESID 25 (H): N 115.226 115.226 117.180 -1.954 RESID 25 (H): HA 4.194 4.194 4.698 -0.504 RESID 25 (H): C 174.100 174.100 175.044 -0.944 RESID 25 (H): CA 56.193 56.193 57.020 -0.827 RESID 25 (H): CB 26.312 26.312 27.451 -1.139 RESID 25 (H): H 7.567 7.567 9.437 -1.870 RESID 26 (D): N 118.449 118.449 119.945 -1.496 RESID 26 (D): HA 4.650 4.650 4.683 -0.033 RESID 26 (D): CA 53.145 53.145 54.010 -0.865 RESID 26 (D): CB 40.831 40.831 41.773 -0.941 RESID 26 (D): H 8.209 8.209 8.412 -0.203 RESID 27 (G): N 113.412 113.412 108.411 5.001 RESID 27 (G): C 172.600 172.600 173.525 -0.925 RESID 27 (G): CA 45.746 45.746 45.113 0.633 RESID 27 (G): H 10.418 10.418 8.730 1.688 RESID 28 (I): N 117.354 117.354 115.202 2.152 RESID 28 (I): HA 4.773 4.773 4.482 0.291 RESID 28 (I): C 175.500 175.500 172.845 2.655 RESID 28 (I): CA 58.674 58.674 58.851 -0.177 RESID 28 (I): CB 42.992 42.992 41.465 1.526 RESID 28 (I): H 7.656 7.656 8.397 -0.741 RESID 29 (L): N 126.371 126.371 119.217 7.154 RESID 29 (L): HA 5.405 5.405 4.601 0.804 RESID 29 (L): C 176.000 176.000 174.548 1.452 RESID 29 (L): CA 52.435 52.435 53.457 -1.022 RESID 29 (L): CB 41.776 41.776 46.230 -4.454 RESID 29 (L): H 8.920 8.920 8.031 0.889 RESID 30 (D): N 125.973 125.973 119.879 6.094 RESID 30 (D): HA 4.658 4.658 5.051 -0.393 RESID 30 (D): C 174.700 174.700 175.905 -1.205 RESID 30 (D): CA 52.633 52.633 52.142 0.491 RESID 30 (D): CB 40.606 40.606 44.595 -3.989 RESID 30 (D): H 9.230 9.230 9.101 0.129 RESID 31 (K): N 116.128 116.128 120.820 -4.692 RESID 31 (K): HA 3.583 3.583 3.570 0.013 RESID 31 (K): C 170.100 170.100 178.639 -8.539 RESID 31 (K): CA 60.769 60.769 59.239 1.530 RESID 31 (K): CB 33.070 33.070 32.098 0.972 RESID 31 (K): H 8.140 8.140 8.568 -0.428 RESID 32 (L): N 120.781 120.781 118.367 2.414 RESID 32 (L): HA 4.126 4.126 3.929 0.197 RESID 32 (L): C 177.500 177.500 179.059 -1.559 RESID 32 (L): CA 57.668 57.668 58.484 -0.816 RESID 32 (L): CB 41.405 41.405 41.489 -0.084 RESID 32 (L): H 8.005 8.005 8.068 -0.063 RESID 33 (E): N 124.356 124.356 118.305 6.051 RESID 33 (E): HA 4.113 4.113 4.058 0.055 RESID 33 (E): CA 59.037 59.037 59.349 -0.312 RESID 33 (E): CB 31.189 31.189 28.933 2.256 RESID 33 (E): H 8.790 8.790 7.899 0.891 RESID 34 (F): N 118.327 118.327 120.965 -2.638 RESID 34 (F): HA 4.300 4.300 4.254 0.046 RESID 34 (F): C 176.500 176.500 176.853 -0.353 RESID 34 (F): CA 59.766 59.766 59.024 0.742 RESID 34 (F): CB 36.975 36.975 39.169 -2.195 RESID 34 (F): H 9.487 9.487 8.550 0.937 RESID 35 (R): N 121.806 121.806 119.431 2.375 RESID 35 (R): HA 3.118 3.118 2.631 0.487 RESID 35 (R): C 178.700 178.700 177.369 1.331 RESID 35 (R): CA 59.739 59.739 60.215 -0.476 RESID 35 (R): CB 29.600 29.600 29.466 0.134 RESID 35 (R): H 7.099 7.099 8.351 -1.252 RESID 36 (S): N 115.789 115.789 115.958 -0.169 RESID 36 (S): HA 3.957 3.957 4.100 -0.143 RESID 36 (S): CA 61.673 61.673 61.992 -0.319 RESID 36 (S): CB 62.650 62.650 62.954 -0.304 RESID 36 (S): H 7.690 7.690 7.831 -0.141 RESID 37 (C): N 123.683 123.683 122.410 1.273 RESID 37 (C): HA 2.067 2.067 3.807 -1.740 RESID 37 (C): CA 61.148 61.148 63.641 -2.493 RESID 37 (C): CB 26.027 26.027 27.596 -1.569 RESID 37 (C): H 7.528 7.528 8.231 -0.703 RESID 38 (L): N 117.642 117.642 118.902 -1.260 RESID 38 (L): HA 3.701 3.701 3.619 0.082 RESID 38 (L): C 170.300 170.300 178.574 -8.274 RESID 38 (L): CA 58.198 58.198 57.805 0.393 RESID 38 (L): CB 41.143 41.143 41.245 -0.102 RESID 38 (L): H 7.901 7.901 8.164 -0.263 RESID 39 (S): N 115.268 115.268 115.822 -0.554 RESID 39 (S): HA 4.118 4.118 4.224 -0.106 RESID 39 (S): C 178.300 178.300 176.992 1.308 RESID 39 (S): CA 61.488 61.488 61.634 -0.146 RESID 39 (S): CB 62.551 62.551 62.998 -0.447 RESID 39 (S): H 8.344 8.344 7.617 0.727 RESID 40 (S): N 119.842 119.842 118.085 1.757 RESID 40 (S): HA 4.253 4.253 4.144 0.109 RESID 40 (S): C 175.800 175.800 175.459 0.341 RESID 40 (S): CA 61.687 61.687 61.112 0.575 RESID 40 (S): CB 63.050 63.050 63.012 0.038 RESID 40 (S): H 7.900 7.900 7.855 0.045 RESID 41 (M): N 117.799 117.799 119.509 -1.710 RESID 41 (M): HA 4.427 4.427 4.388 0.039 RESID 41 (M): C 176.200 176.200 176.160 0.040 RESID 41 (M): CA 56.154 56.154 55.389 0.765 RESID 41 (M): CB 34.320 34.320 33.124 1.196 RESID 41 (M): H 7.364 7.364 7.748 -0.384 RESID 42 (G): N 107.942 107.942 108.572 -0.630 RESID 42 (G): C 175.100 175.100 174.640 0.460 RESID 42 (G): CA 46.107 46.107 45.931 0.176 RESID 42 (G): H 7.741 7.741 7.519 0.222 RESID 43 (L): N 118.548 118.548 120.102 -1.554 RESID 43 (L): HA 4.192 4.192 4.507 -0.315 RESID 43 (L): C 176.200 176.200 176.679 -0.479 RESID 43 (L): CA 55.772 55.772 55.996 -0.224 RESID 43 (L): CB 43.192 43.192 43.201 -0.009 RESID 43 (L): H 7.721 7.721 8.020 -0.299 RESID 44 (I): N 112.479 112.479 114.796 -2.317 RESID 44 (I): HA 4.327 4.327 4.310 0.017 RESID 44 (I): C 174.200 174.200 174.259 -0.059 RESID 44 (I): CA 58.969 58.969 60.494 -1.525 RESID 44 (I): CB 41.218 41.218 39.980 1.238 RESID 44 (I): H 7.024 7.024 7.788 -0.764 RESID 45 (D): N 123.389 123.389 124.096 -0.707 RESID 45 (D): HA 4.513 4.513 4.940 -0.427 RESID 45 (D): C 176.000 176.000 176.819 -0.819 RESID 45 (D): CA 54.284 54.284 52.168 2.116 RESID 45 (D): CB 41.201 41.201 45.193 -3.992 RESID 45 (D): H 8.424 8.424 8.215 0.209 RESID 46 (I): N 121.098 121.098 116.991 4.107 RESID 46 (I): HA 3.875 3.875 4.339 -0.464 RESID 46 (I): C 175.500 175.500 175.545 -0.045 RESID 46 (I): CA 61.644 61.644 61.190 0.454 RESID 46 (I): CB 38.912 38.912 36.385 2.527 RESID 46 (I): H 7.972 7.972 8.492 -0.520 RESID 47 (D): N 123.479 123.479 123.776 -0.297 RESID 47 (D): HA 4.530 4.530 4.181 0.349 RESID 47 (D): C 176.000 176.000 176.489 -0.489 RESID 47 (D): CA 53.801 53.801 57.701 -3.900 RESID 47 (D): CB 41.216 41.216 40.834 0.382 RESID 47 (D): H 8.138 8.138 7.945 0.193 RESID 48 (F): N 122.260 122.260 119.047 3.213 RESID 48 (F): HA 4.534 4.534 4.769 -0.235 RESID 48 (F): C 176.400 176.400 175.277 1.123 RESID 48 (F): CA 58.067 58.067 56.538 1.529 RESID 48 (F): CB 39.188 39.188 38.717 0.471 RESID 48 (F): H 8.174 8.174 8.130 0.044 RESID 49 (T): N 115.040 115.040 120.039 -4.999 RESID 49 (T): HA 4.188 4.188 4.063 0.125 RESID 49 (T): C 175.500 175.500 175.698 -0.198 RESID 49 (T): CA 62.578 62.578 64.357 -1.779 RESID 49 (T): CB 69.866 69.866 68.910 0.956 RESID 49 (T): H 8.251 8.251 8.767 -0.516 RESID 50 (G): N 111.084 111.084 116.702 -5.618 RESID 50 (G): CA 45.502 45.502 45.324 0.178 RESID 50 (G): H 7.848 7.848 9.903 -2.055 RESID 51 (G): N 109.185 109.185 108.563 0.622 RESID 51 (G): CA 45.027 45.027 44.596 0.431 RESID 51 (G): H 8.053 8.053 7.951 0.102 RESID 52 (E): N 121.293 121.293 118.954 2.339 RESID 52 (E): HA 4.180 4.180 4.138 0.042 RESID 52 (E): C 176.300 176.300 177.399 -1.099 RESID 52 (E): CA 56.886 56.886 58.806 -1.920 RESID 52 (E): CB 30.180 30.180 29.413 0.767 RESID 52 (E): H 8.283 8.283 8.348 -0.065 RESID 53 (D): N 123.950 123.950 118.020 5.930 RESID 53 (D): HA 4.619 4.619 4.595 0.024 RESID 53 (D): C 176.200 176.200 177.618 -1.418 RESID 53 (D): CA 54.205 54.205 56.006 -1.801 RESID 53 (D): CB 41.734 41.734 40.177 1.557 RESID 53 (D): H 8.653 8.653 8.470 0.183 RESID 54 (A): N 125.053 125.053 122.557 2.496 RESID 54 (A): HA 4.090 4.090 3.867 0.223 RESID 54 (A): C 170.500 170.500 179.360 -8.860 RESID 54 (A): CA 55.025 55.025 54.466 0.559 RESID 54 (A): CB 18.681 18.681 17.998 0.682 RESID 54 (A): H 8.274 8.274 8.143 0.131 RESID 55 (Q): N 119.004 119.004 119.460 -0.456 RESID 55 (Q): HA 4.059 4.059 3.993 0.066 RESID 55 (Q): C 178.700 178.700 177.743 0.957 RESID 55 (Q): CA 58.824 58.824 58.767 0.057 RESID 55 (Q): CB 28.216 28.216 28.238 -0.023 RESID 55 (Q): H 8.223 8.223 7.914 0.309 RESID 56 (Y): N 120.546 120.546 117.433 3.113 RESID 56 (Y): HA 4.151 4.151 4.189 -0.038 RESID 56 (Y): C 176.600 176.600 177.323 -0.723 RESID 56 (Y): CA 60.802 60.802 60.002 0.800 RESID 56 (Y): CB 37.560 37.560 37.665 -0.105 RESID 56 (Y): H 8.210 8.210 7.788 0.422 RESID 57 (D): N 119.988 119.988 120.642 -0.654 RESID 57 (D): HA 3.835 3.835 3.289 0.546 RESID 57 (D): C 178.100 178.100 177.349 0.751 RESID 57 (D): CA 58.013 58.013 57.060 0.953 RESID 57 (D): CB 40.070 40.070 40.455 -0.385 RESID 57 (D): H 8.399 8.399 7.007 1.392 RESID 58 (A): N 120.051 120.051 122.083 -2.032 RESID 58 (A): HA 4.055 4.055 4.012 0.043 RESID 58 (A): C 170.300 170.300 179.920 -9.620 RESID 58 (A): CA 55.069 55.069 55.118 -0.049 RESID 58 (A): CB 17.960 17.960 18.361 -0.401 RESID 58 (A): H 7.311 7.311 7.849 -0.538 RESID 59 (I): N 120.713 120.713 119.383 1.330 RESID 59 (I): HA 3.673 3.673 3.552 0.121 RESID 59 (I): C 177.900 177.900 177.473 0.427 RESID 59 (I): CA 65.433 65.433 65.662 -0.229 RESID 59 (I): CB 38.891 38.891 37.843 1.048 RESID 59 (I): H 7.491 7.491 7.365 0.126 RESID 60 (Y): N 120.054 120.054 121.088 -1.034 RESID 60 (Y): HA 3.616 3.616 4.075 -0.459 RESID 60 (Y): C 178.300 178.300 177.949 0.351 RESID 60 (Y): CA 62.789 62.789 61.986 0.803 RESID 60 (Y): CB 37.908 37.908 38.744 -0.836 RESID 60 (Y): H 8.579 8.579 8.965 -0.386 RESID 61 (N): N 118.196 118.196 117.946 0.250 RESID 61 (N): HA 4.069 4.069 4.223 -0.154 RESID 61 (N): C 177.400 177.400 177.529 -0.129 RESID 61 (N): CA 56.137 56.137 56.151 -0.014 RESID 61 (N): CB 37.892 37.892 37.767 0.125 RESID 61 (N): H 8.423 8.423 8.721 -0.298 RESID 62 (N): N 119.601 119.601 118.230 1.371 RESID 62 (N): HA 4.386 4.386 4.531 -0.145 RESID 62 (N): CA 55.792 55.792 55.939 -0.147 RESID 62 (N): CB 38.785 38.785 38.868 -0.083 RESID 62 (N): H 7.842 7.842 7.891 -0.049 RESID 63 (V): N 119.736 119.736 116.293 3.443 RESID 63 (V): HA 3.578 3.578 4.109 -0.531 RESID 63 (V): CA 65.435 65.435 65.277 0.158 RESID 63 (V): CB 31.940 31.940 31.006 0.934 RESID 63 (V): H 8.236 8.236 8.352 -0.116 RESID 64 (T): N 106.873 106.873 111.126 -4.253 RESID 64 (T): HA 3.741 3.741 4.455 -0.714 RESID 64 (T): C 176.700 176.700 174.562 2.138 RESID 64 (T): CA 63.553 63.553 62.611 0.942 RESID 64 (T): CB 69.964 69.964 66.950 3.014 RESID 64 (T): H 7.489 7.489 7.666 -0.177 RESID 65 (K): N 117.048 117.048 120.137 -3.089 RESID 65 (K): HA 3.834 3.834 4.477 -0.643 RESID 65 (K): C 176.900 176.900 175.922 0.978 RESID 65 (K): CA 57.080 57.080 55.851 1.229 RESID 65 (K): CB 30.114 30.114 33.418 -3.304 RESID 65 (K): H 7.486 7.486 8.270 -0.784 RESID 66 (G): N 105.864 105.864 106.329 -0.465 RESID 66 (G): C 175.300 175.300 173.907 1.393 RESID 66 (G): CA 45.113 45.113 45.451 -0.338 RESID 66 (G): H 7.916 7.916 7.902 0.014 RESID 67 (E): N 120.432 120.432 121.402 -0.970 RESID 67 (E): HA 4.199 4.199 4.981 -0.782 RESID 67 (E): C 175.900 175.900 175.396 0.504 RESID 67 (E): CA 56.148 56.148 54.194 1.954 RESID 67 (E): CB 30.096 30.096 33.435 -3.339 RESID 67 (E): H 7.497 7.497 8.596 -1.099 RESID 68 (N): N 119.053 119.053 119.577 -0.524 RESID 68 (N): HA 4.684 4.684 3.932 0.752 RESID 68 (N): C 174.600 174.600 175.025 -0.425 RESID 68 (N): CA 53.020 53.020 53.906 -0.886 RESID 68 (N): CB 37.355 37.355 38.375 -1.020 RESID 68 (N): H 8.575 8.575 8.383 0.192 RESID 69 (G): N 110.097 110.097 111.147 -1.050 RESID 69 (G): C 171.800 171.800 172.646 -0.846 RESID 69 (G): CA 43.903 43.903 44.904 -1.001 RESID 69 (G): H 7.195 7.195 7.045 0.150 RESID 70 (V): N 121.816 121.816 118.812 3.004 RESID 70 (V): HA 3.542 3.542 4.139 -0.597 RESID 70 (V): C 175.200 175.200 174.353 0.847 RESID 70 (V): CA 62.807 62.807 61.512 1.295 RESID 70 (V): CB 32.625 32.625 34.141 -1.516 RESID 70 (V): H 9.166 9.166 7.161 2.005 RESID 71 (S): N 124.469 124.469 119.017 5.452 RESID 71 (S): HA 4.719 4.719 4.454 0.265 RESID 71 (S): C 174.700 174.700 175.699 -0.999 RESID 71 (S): CA 56.645 56.645 59.539 -2.894 RESID 71 (S): CB 65.072 65.072 63.686 1.386 RESID 71 (S): H 8.748 8.748 8.760 -0.012 RESID 72 (F): N 123.011 123.011 124.464 -1.453 RESID 72 (F): HA 3.637 3.637 3.960 -0.323 RESID 72 (F): C 176.800 176.800 177.143 -0.343 RESID 72 (F): CA 61.722 61.722 62.606 -0.884 RESID 72 (F): CB 38.009 38.009 39.227 -1.218 RESID 72 (F): H 9.167 9.167 9.156 0.011 RESID 73 (D): N 116.787 116.787 117.167 -0.380 RESID 73 (D): HA 3.941 3.941 4.300 -0.359 RESID 73 (D): C 178.900 178.900 178.867 0.033 RESID 73 (D): CA 57.564 57.564 57.822 -0.258 RESID 73 (D): CB 40.400 40.400 39.218 1.182 RESID 73 (D): H 8.256 8.256 8.899 -0.643 RESID 74 (N): N 119.445 119.445 119.878 -0.433 RESID 74 (N): HA 4.452 4.452 4.493 -0.041 RESID 74 (N): C 177.600 177.600 177.837 -0.237 RESID 74 (N): CA 55.282 55.282 55.805 -0.523 RESID 74 (N): CB 37.071 37.071 38.338 -1.267 RESID 74 (N): H 7.566 7.566 7.844 -0.278 RESID 75 (Y): N 125.730 125.730 121.798 3.932 RESID 75 (Y): HA 3.835 3.835 3.923 -0.088 RESID 75 (Y): C 176.200 176.200 177.468 -1.268 RESID 75 (Y): CA 62.040 62.040 60.404 1.637 RESID 75 (Y): CB 38.956 38.956 37.925 1.031 RESID 75 (Y): H 8.566 8.566 8.216 0.350 RESID 76 (V): N 119.563 119.563 118.106 1.457 RESID 76 (V): HA 2.514 2.514 3.178 -0.664 RESID 76 (V): C 177.100 177.100 177.943 -0.843 RESID 76 (V): CA 66.698 66.698 66.419 0.279 RESID 76 (V): CB 31.477 31.477 30.406 1.071 RESID 76 (V): H 8.183 8.183 8.299 -0.116 RESID 77 (Q): N 116.604 116.604 118.854 -2.250 RESID 77 (Q): HA 3.666 3.666 4.030 -0.364 RESID 77 (Q): C 177.700 177.700 177.963 -0.263 RESID 77 (Q): CA 58.942 58.942 58.079 0.863 RESID 77 (Q): CB 28.026 28.026 28.105 -0.079 RESID 77 (Q): H 7.252 7.252 8.104 -0.852 RESID 78 (Y): N 119.637 119.637 121.045 -1.408 RESID 78 (Y): HA 4.089 4.089 4.292 -0.203 RESID 78 (Y): C 177.300 177.300 177.314 -0.014 RESID 78 (Y): CA 61.104 61.104 61.415 -0.311 RESID 78 (Y): CB 38.676 38.676 38.763 -0.087 RESID 78 (Y): H 7.546 7.546 7.760 -0.214 RESID 79 (M): N 117.108 117.108 118.802 -1.694 RESID 79 (M): HA 3.733 3.733 4.000 -0.267 RESID 79 (M): C 169.500 169.500 178.159 -8.659 RESID 79 (M): CA 55.881 55.881 57.940 -2.059 RESID 79 (M): CB 31.061 31.061 32.289 -1.228 RESID 79 (M): H 8.167 8.167 8.255 -0.088 RESID 80 (K): N 120.568 120.568 118.416 2.152 RESID 80 (K): HA 3.958 3.958 4.208 -0.250 RESID 80 (K): C 178.100 178.100 177.286 0.814 RESID 80 (K): CA 58.844 58.844 58.946 -0.102 RESID 80 (K): CB 32.027 32.027 32.473 -0.446 RESID 80 (K): H 8.287 8.287 8.169 0.118 RESID 81 (E): N 119.434 119.434 115.850 3.584 RESID 81 (E): HA 3.987 3.987 4.246 -0.259 RESID 81 (E): C 178.400 178.400 178.930 -0.530 RESID 81 (E): CA 58.205 58.205 57.789 0.416 RESID 81 (E): CB 29.297 29.297 29.674 -0.377 RESID 81 (E): H 7.466 7.466 7.634 -0.168 RESID 82 (K): N 119.075 119.075 119.524 -0.449 RESID 82 (K): HA 3.944 3.944 4.114 -0.170 RESID 82 (K): CA 56.567 56.567 56.541 0.027 RESID 82 (K): CB 31.055 31.055 31.916 -0.861 RESID 82 (K): H 7.665 7.665 7.700 -0.035 RESID 83 (N): N 118.984 118.984 118.123 0.861 RESID 83 (N): HA 4.533 4.533 4.614 -0.081 RESID 83 (N): C 177.400 177.400 177.015 0.385 RESID 83 (N): CA 54.286 54.286 54.660 -0.374 RESID 83 (N): CB 39.094 39.094 38.537 0.557 RESID 83 (N): H 7.873 7.873 7.955 -0.082 RESID 84 (D): N 121.016 121.016 121.186 -0.170 RESID 84 (D): HA 4.482 4.482 4.354 0.128 RESID 84 (D): CA 54.956 54.956 56.858 -1.902 RESID 84 (D): CB 40.994 40.994 41.027 -0.033 RESID 84 (D): H 7.934 7.934 7.710 0.224 RESID 85 (E): N 120.466 120.466 116.353 4.113 RESID 85 (E): HA 4.107 4.107 4.212 -0.105 RESID 85 (E): CA 56.722 56.722 56.552 0.170 RESID 85 (E): CB 30.231 30.231 29.621 0.610 RESID 85 (E): H 7.866 7.866 7.817 0.049 RESID 86 (N): N 120.117 120.117 120.669 -0.552 RESID 86 (N): HA 4.752 4.752 4.987 -0.235 RESID 86 (N): CA 51.239 51.239 50.105 1.134 RESID 86 (N): CB 38.680 38.680 39.143 -0.463 RESID 86 (N): H 8.025 8.025 7.648 0.377 RESID 87 (P): HA 4.358 4.358 4.529 -0.171 RESID 87 (P): CA 62.726 62.726 62.889 -0.163 RESID 87 (P): CB 31.865 31.865 32.303 -0.438 RESID 88 (S): N 117.728 117.728 120.989 -3.261 RESID 88 (S): CA 56.104 56.104 57.564 -1.460 RESID 88 (S): CB 63.529 63.529 62.848 0.681 RESID 88 (S): H 8.127 8.127 8.386 -0.259 RESID 89 (P): HA 4.118 4.118 4.369 -0.251 RESID 89 (P): C 178.100 178.100 177.477 0.623 RESID 89 (P): CA 65.267 65.267 64.245 1.022 RESID 89 (P): CB 31.768 31.768 31.553 0.215 RESID 90 (E): N 118.598 118.598 119.787 -1.189 RESID 90 (E): HA 4.013 4.013 4.056 -0.043 RESID 90 (E): C 178.500 178.500 178.453 0.047 RESID 90 (E): CA 59.204 59.204 58.993 0.211 RESID 90 (E): CB 29.188 29.188 28.793 0.395 RESID 90 (E): H 8.457 8.457 8.628 -0.171 RESID 91 (Q): N 120.629 120.629 120.105 0.524 RESID 91 (Q): HA 4.060 4.060 4.052 0.008 RESID 91 (Q): C 178.200 178.200 177.982 0.218 RESID 91 (Q): CA 57.928 57.928 58.343 -0.415 RESID 91 (Q): CB 28.938 28.938 28.049 0.889 RESID 91 (Q): H 7.823 7.823 7.717 0.106 RESID 92 (L): N 120.262 120.262 116.369 3.893 RESID 92 (L): HA 3.701 3.701 4.169 -0.468 RESID 92 (L): C 177.700 177.700 178.942 -1.242 RESID 92 (L): CA 57.184 57.184 57.864 -0.680 RESID 92 (L): CB 41.137 41.137 41.047 0.090 RESID 92 (L): H 7.962 7.962 7.888 0.074 RESID 93 (N): N 117.378 117.378 115.742 1.636 RESID 93 (N): HA 4.401 4.401 4.477 -0.076 RESID 93 (N): C 177.600 177.600 176.507 1.093 RESID 93 (N): CA 56.630 56.630 54.836 1.794 RESID 93 (N): CB 38.732 38.732 38.870 -0.138 RESID 93 (N): H 8.258 8.258 8.229 0.029 RESID 94 (E): N 120.196 120.196 120.898 -0.702 RESID 94 (E): HA 4.032 4.032 4.204 -0.172 RESID 94 (E): C 178.800 178.800 179.119 -0.319 RESID 94 (E): CA 59.097 59.097 59.012 0.085 RESID 94 (E): CB 29.446 29.446 30.020 -0.574 RESID 94 (E): H 7.732 7.732 7.639 0.093 RESID 95 (I): N 120.690 120.690 120.594 0.096 RESID 95 (I): HA 3.746 3.746 3.815 -0.069 RESID 95 (I): C 178.500 178.500 177.733 0.767 RESID 95 (I): CA 64.361 64.361 63.650 0.711 RESID 95 (I): CB 38.351 38.351 36.776 1.575 RESID 95 (I): H 7.655 7.655 8.275 -0.620 RESID 96 (F): N 119.593 119.593 120.373 -0.780 RESID 96 (F): HA 4.208 4.208 3.854 0.354 RESID 96 (F): C 177.500 177.500 177.590 -0.090 RESID 96 (F): CA 58.841 58.841 61.816 -2.975 RESID 96 (F): CB 37.592 37.592 38.600 -1.008 RESID 96 (F): H 8.372 8.372 7.760 0.612 RESID 97 (S): N 113.979 113.979 112.200 1.779 RESID 97 (S): HA 4.131 4.131 4.270 -0.139 RESID 97 (S): C 175.900 175.900 175.773 0.127 RESID 97 (S): CA 61.348 61.348 60.771 0.577 RESID 97 (S): CB 63.133 63.133 62.979 0.154 RESID 97 (S): H 8.066 8.066 8.024 0.042 RESID 98 (T): N 114.590 114.590 116.432 -1.842 RESID 98 (T): HA 4.218 4.218 4.212 0.006 RESID 98 (T): C 176.000 176.000 175.878 0.122 RESID 98 (T): CA 64.178 64.178 64.709 -0.531 RESID 98 (T): CB 69.359 69.359 69.485 -0.126 RESID 98 (T): H 7.558 7.558 7.582 -0.024 RESID 99 (I): N 119.971 119.971 117.539 2.432 RESID 99 (I): HA 4.022 4.022 4.137 -0.115 RESID 99 (I): C 176.200 176.200 176.460 -0.260 RESID 99 (I): CA 62.832 62.832 62.823 0.009 RESID 99 (I): CB 38.723 38.723 37.862 0.861 RESID 99 (I): H 7.710 7.710 7.906 -0.196 RESID 100 (A): N 124.270 124.270 121.992 2.278 RESID 100 (A): HA 4.118 4.118 4.063 0.055 RESID 100 (A): CA 52.661 52.661 51.400 1.261 RESID 100 (A): CB 18.923 18.923 17.969 0.954 RESID 100 (A): H 8.022 8.022 7.609 0.413 RESID 101 (A): N 121.274 121.274 121.805 -0.531 RESID 101 (A): HA 4.109 4.109 4.105 0.004 RESID 101 (A): CA 53.408 53.408 52.953 0.456 RESID 101 (A): CB 18.232 18.232 17.077 1.155 RESID 101 (A): H 7.453 7.453 7.795 -0.342 RESID 102 (G): N 108.895 108.895 111.202 -2.307 RESID 102 (G): C 174.400 174.400 174.597 -0.197 RESID 102 (G): CA 45.494 45.494 45.337 0.157 RESID 102 (G): H 8.505 8.505 8.359 0.146 RESID 103 (K): N 120.273 120.273 119.914 0.359 RESID 103 (K): HA 4.492 4.492 4.737 -0.245 RESID 103 (K): C 176.400 176.400 175.849 0.551 RESID 103 (K): CA 55.928 55.928 54.518 1.410 RESID 103 (K): CB 33.927 33.927 34.234 -0.307 RESID 103 (K): H 7.840 7.840 7.910 -0.070 RESID 104 (D): N 120.706 120.706 119.011 1.695 RESID 104 (D): HA 4.499 4.499 4.546 -0.047 RESID 104 (D): C 175.300 175.300 176.404 -1.104 RESID 104 (D): CA 54.989 54.989 55.737 -0.748 RESID 104 (D): CB 41.292 41.292 41.781 -0.489 RESID 104 (D): H 8.533 8.533 8.778 -0.245 RESID 105 (S): N 111.957 111.957 115.240 -3.283 RESID 105 (S): HA 4.798 4.798 5.297 -0.499 RESID 105 (S): C 174.400 174.400 173.350 1.050 RESID 105 (S): CA 57.085 57.085 57.457 -0.372 RESID 105 (S): CB 64.825 64.825 66.660 -1.835 RESID 105 (S): H 7.593 7.593 7.758 -0.165 RESID 106 (I): N 117.998 117.998 124.892 -6.894 RESID 106 (I): HA 4.881 4.881 4.411 0.470 RESID 106 (I): CA 58.828 58.828 59.482 -0.654 RESID 106 (I): CB 41.368 41.368 40.795 0.573 RESID 106 (I): H 8.603 8.603 9.255 -0.652 RESID 107 (T): HA 4.861 4.861 4.802 0.059 RESID 107 (T): CA 59.889 59.889 59.488 0.401 RESID 107 (T): CB 72.297 72.297 72.282 0.015 RESID 108 (E): N 122.308 122.308 121.426 0.882 RESID 108 (E): HA 3.977 3.977 3.978 -0.001 RESID 108 (E): CA 60.890 60.890 61.283 -0.393 RESID 108 (E): CB 29.526 29.526 29.328 0.198 RESID 108 (E): H 9.466 9.466 9.046 0.420 RESID 109 (T): N 115.054 115.054 108.273 6.781 RESID 109 (T): HA 3.996 3.996 4.166 -0.170 RESID 109 (T): CA 66.447 66.447 65.256 1.191 RESID 109 (T): CB 68.440 68.440 67.902 0.538 RESID 109 (T): H 8.056 8.056 8.132 -0.076 RESID 110 (D): N 122.782 122.782 121.835 0.947 RESID 110 (D): HA 4.239 4.239 4.467 -0.228 RESID 110 (D): CA 57.660 57.660 56.849 0.811 RESID 110 (D): CB 41.009 41.009 41.013 -0.004 RESID 110 (D): H 7.724 7.724 7.536 0.188 RESID 111 (M): N 118.815 118.815 118.824 -0.009 RESID 111 (M): HA 3.697 3.697 4.283 -0.586 RESID 111 (M): CA 60.349 60.349 58.668 1.681 RESID 111 (M): CB 34.330 34.330 33.530 0.800 RESID 111 (M): H 7.838 7.838 7.747 0.091 RESID 112 (Q): N 119.936 119.936 119.338 0.598 RESID 112 (Q): HA 4.003 4.003 4.408 -0.405 RESID 112 (Q): CA 58.941 58.941 58.983 -0.041 RESID 112 (Q): CB 28.308 28.308 28.481 -0.173 RESID 112 (Q): H 8.306 8.306 8.491 -0.185 RESID 113 (K): N 122.060 122.060 117.118 4.942 RESID 113 (K): HA 3.978 3.978 4.148 -0.170 RESID 113 (K): CA 58.991 58.991 57.512 1.479 RESID 113 (K): CB 32.169 32.169 31.849 0.320 RESID 113 (K): H 8.372 8.372 7.887 0.485 RESID 114 (A): N 119.673 119.673 119.278 0.395 RESID 114 (A): HA 4.253 4.253 4.350 -0.097 RESID 114 (A): C 177.400 177.400 178.051 -0.651 RESID 114 (A): CA 52.116 52.116 52.022 0.094 RESID 114 (A): CB 19.202 19.202 18.081 1.121 RESID 114 (A): H 7.403 7.403 7.317 0.086 RESID 115 (G): N 131.200 131.200 107.096 24.104 RESID 115 (G): C 175.300 175.300 174.707 0.593 RESID 115 (G): CA 45.484 45.484 45.340 0.144 RESID 115 (G): H 7.735 7.735 7.645 0.090 RESID 116 (M): N 118.811 118.811 121.416 -2.605 RESID 116 (M): HA 4.225 4.225 4.483 -0.258 RESID 116 (M): C 175.600 175.600 175.232 0.368 RESID 116 (M): CA 56.950 56.950 55.925 1.024 RESID 116 (M): CB 33.851 33.851 32.725 1.126 RESID 116 (M): H 7.489 7.489 7.974 -0.485 RESID 117 (S): N 118.393 118.393 120.270 -1.877 RESID 117 (S): HA 4.374 4.374 4.576 -0.202 RESID 117 (S): C 174.800 174.800 175.472 -0.672 RESID 117 (S): CA 56.930 56.930 56.166 0.764 RESID 117 (S): CB 65.623 65.623 65.572 0.051 RESID 117 (S): H 8.537 8.537 8.126 0.411 RESID 118 (A): N 124.185 124.185 124.987 -0.802 RESID 118 (A): HA 3.946 3.946 4.078 -0.132 RESID 118 (A): C 170.200 170.200 179.184 -8.984 RESID 118 (A): CA 55.627 55.627 55.235 0.392 RESID 118 (A): CB 17.964 17.964 18.684 -0.720 RESID 118 (A): H 8.824 8.824 8.791 0.033 RESID 119 (E): N 117.484 117.484 117.404 0.080 RESID 119 (E): HA 3.954 3.954 4.072 -0.118 RESID 119 (E): C 169.700 169.700 178.479 -8.779 RESID 119 (E): CA 60.016 60.016 58.764 1.252 RESID 119 (E): CB 28.990 28.990 28.358 0.632 RESID 119 (E): H 8.747 8.747 8.840 -0.093 RESID 120 (Q): N 121.575 121.575 118.392 3.183 RESID 120 (Q): HA 3.932 3.932 4.322 -0.390 RESID 120 (Q): C 177.900 177.900 178.408 -0.508 RESID 120 (Q): CA 59.022 59.022 58.231 0.791 RESID 120 (Q): CB 28.870 28.870 29.789 -0.919 RESID 120 (Q): H 7.716 7.716 7.566 0.150 RESID 121 (I): N 120.829 120.829 121.349 -0.520 RESID 121 (I): HA 3.511 3.511 3.691 -0.180 RESID 121 (I): CA 65.948 65.948 65.064 0.884 RESID 121 (I): CB 38.026 38.026 37.703 0.323 RESID 121 (I): H 8.282 8.282 8.414 -0.132 RESID 122 (E): N 119.183 119.183 118.293 0.890 RESID 122 (E): HA 3.760 3.760 4.075 -0.315 RESID 122 (E): C 178.900 178.900 178.828 0.072 RESID 122 (E): CA 59.188 59.188 58.179 1.009 RESID 122 (E): CB 28.963 28.963 28.789 0.174 RESID 122 (E): H 8.192 8.192 8.774 -0.582 RESID 123 (Y): N 120.766 120.766 121.414 -0.648 RESID 123 (Y): HA 4.010 4.010 4.257 -0.247 RESID 123 (Y): C 177.700 177.700 177.473 0.227 RESID 123 (Y): CA 61.797 61.797 61.384 0.413 RESID 123 (Y): CB 37.919 37.919 38.615 -0.696 RESID 123 (Y): H 7.637 7.637 7.710 -0.073 RESID 124 (V): N 122.269 122.269 118.899 3.370 RESID 124 (V): HA 3.139 3.139 3.525 -0.386 RESID 124 (V): C 170.900 170.900 178.123 -7.223 RESID 124 (V): CA 67.172 67.172 66.428 0.744 RESID 124 (V): CB 31.308 31.308 30.762 0.546 RESID 124 (V): H 7.976 7.976 8.195 -0.219 RESID 125 (K): N 117.140 117.140 116.507 0.633 RESID 125 (K): HA 3.189 3.189 4.378 -1.189 RESID 125 (K): CA 58.878 58.878 58.493 0.385 RESID 125 (K): CB 32.179 32.179 32.298 -0.119 RESID 125 (K): H 7.967 7.967 7.952 0.015 RESID 126 (A): N 118.076 118.076 119.828 -1.752 RESID 126 (A): HA 4.174 4.174 4.359 -0.185 RESID 126 (A): C 178.500 178.500 178.302 0.198 RESID 126 (A): CA 52.910 52.910 53.666 -0.756 RESID 126 (A): CB 19.425 19.425 19.281 0.144 RESID 126 (A): H 7.386 7.386 7.536 -0.150 RESID 127 (N): N 114.608 114.608 115.024 -0.416 RESID 127 (N): HA 4.647 4.647 4.766 -0.119 RESID 127 (N): C 173.900 173.900 174.506 -0.606 RESID 127 (N): CA 54.749 54.749 53.697 1.052 RESID 127 (N): CB 41.696 41.696 41.203 0.492 RESID 127 (N): H 7.276 7.276 8.029 -0.753 RESID 128 (L): N 122.909 122.909 121.312 1.597 RESID 128 (L): HA 4.529 4.529 4.914 -0.385 RESID 128 (L): CA 53.867 53.867 51.933 1.934 RESID 128 (L): CB 41.539 41.539 42.579 -1.040 RESID 128 (L): H 7.985 7.985 8.000 -0.015 RESID 129 (P): HA 4.448 4.448 4.696 -0.248 RESID 129 (P): C 177.500 177.500 175.907 1.593 RESID 129 (P): CA 62.193 62.193 62.281 -0.088 RESID 129 (P): CB 32.142 32.142 32.152 -0.010 RESID 130 (Q): N 122.257 122.257 122.127 0.130 RESID 130 (Q): HA 4.110 4.110 3.914 0.196 RESID 130 (Q): CA 56.201 56.201 55.098 1.103 RESID 130 (Q): CB 30.013 30.013 28.416 1.597 RESID 130 (Q): H 8.493 8.493 8.589 -0.096 RESID 131 (K): N 125.905 125.905 124.408 1.497 RESID 131 (K): HA 4.181 4.181 4.586 -0.405 RESID 131 (K): C 176.400 176.400 177.423 -1.023 RESID 131 (K): CA 56.137 56.137 54.272 1.865 RESID 131 (K): CB 35.078 35.078 33.943 1.135 RESID 131 (K): H 8.180 8.180 8.397 -0.217 RESID 132 (G): N 123.073 123.073 107.698 15.375 RESID 132 (G): H 8.071 8.071 8.643 -0.572 RESID 133 (D): CA 54.013 54.013 53.079 0.934 RESID 133 (D): CB 40.622 40.622 39.303 1.319 RESID 134 (G): N 108.689 108.689 107.424 1.265 RESID 134 (G): CA 45.194 45.194 44.640 0.554 RESID 134 (G): H 7.729 7.729 7.522 0.207 RESID 135 (Y): HA 4.723 4.723 5.467 -0.744 RESID 135 (Y): C 175.300 175.300 174.696 0.604 RESID 135 (Y): CA 58.138 58.138 56.704 1.434 RESID 135 (Y): CB 40.943 40.943 41.936 -0.993 RESID 136 (D): N 122.768 122.768 125.755 -2.987 RESID 136 (D): HA 4.547 4.547 4.854 -0.307 RESID 136 (D): C 175.100 175.100 177.266 -2.166 RESID 136 (D): CA 52.882 52.882 55.143 -2.261 RESID 136 (D): CB 41.308 41.308 40.480 0.827 RESID 136 (D): H 8.737 8.737 9.130 -0.393 RESID 137 (Y): N 124.052 124.052 123.819 0.233 RESID 137 (Y): HA 4.218 4.218 4.662 -0.444 RESID 137 (Y): C 176.000 176.000 176.008 -0.008 RESID 137 (Y): CA 58.786 58.786 58.336 0.450 RESID 137 (Y): CB 38.481 38.481 37.584 0.897 RESID 137 (Y): H 7.526 7.526 8.432 -0.906 RESID 138 (A): N 124.484 124.484 123.633 0.851 RESID 138 (A): HA 3.867 3.867 4.007 -0.140 RESID 138 (A): CA 54.520 54.520 54.322 0.198 RESID 138 (A): CB 18.142 18.142 17.443 0.699 RESID 138 (A): H 7.839 7.839 8.221 -0.382 RESID 139 (A): N 119.418 119.418 121.150 -1.732 RESID 139 (A): HA 4.070 4.070 4.223 -0.153 RESID 139 (A): CA 53.304 53.304 54.942 -1.638 RESID 139 (A): CB 18.856 18.856 18.425 0.431 RESID 139 (A): H 7.632 7.632 8.007 -0.375 RESID 140 (W): N 119.411 119.411 120.527 -1.116 RESID 140 (W): HA 4.443 4.443 5.024 -0.581 RESID 140 (W): C 169.900 169.900 178.178 -8.278 RESID 140 (W): CA 58.403 58.403 60.289 -1.886 RESID 140 (W): CB 30.053 30.053 29.839 0.214 RESID 140 (W): H 7.618 7.618 7.506 0.112 RESID 141 (V): N 119.003 119.003 119.149 -0.146 RESID 141 (V): HA 3.788 3.788 3.758 0.030 RESID 141 (V): C 177.600 177.600 177.256 0.344 RESID 141 (V): CA 62.843 62.843 65.294 -2.451 RESID 141 (V): CB 32.438 32.438 31.774 0.664 RESID 141 (V): H 7.715 7.715 8.079 -0.364 RESID 142 (K): N 123.396 123.396 118.002 5.394 RESID 142 (K): HA 4.183 4.183 4.122 0.061 RESID 142 (K): CA 56.610 56.610 57.737 -1.127 RESID 142 (K): CB 32.952 32.952 32.190 0.762 RESID 142 (K): H 7.655 7.655 7.810 -0.155 RESID 143 (T): N 114.838 114.838 111.817 3.021 RESID 143 (T): HA 4.262 4.262 4.301 -0.039 RESID 143 (T): CA 61.601 61.601 62.681 -1.080 RESID 143 (T): CB 69.843 69.843 71.060 -1.217 RESID 143 (T): H 7.904 7.904 7.689 0.215 N HA C CA CB H RESID 3 (S): 5.069 ----- 0.359 -3.336 -0.408 -0.298 RESID 4 (S): -2.568 -0.183 0.034 -0.304 0.027 -0.547 RESID 5 (G): -0.900 ----- 2.213 -0.454 ----- -0.658 RESID 6 (V): 1.086 0.047 ----- 0.875 -0.044 0.396 RESID 7 (T): -0.597 -0.057 ----- -0.315 0.588 -0.062 RESID 8 (A): -5.069 -0.174 ----- 0.825 -0.744 -0.062 RESID 9 (E): -0.004 -0.014 -9.126 0.494 -0.469 0.789 RESID 10 (Q): 2.210 -0.489 -0.739 -0.259 -0.103 0.027 RESID 11 (M): 3.054 0.463 1.940 -0.732 -1.485 0.397 RESID 12 (Q): 3.451 -0.040 0.445 1.499 -1.340 0.035 RESID 13 (E): -0.341 -0.008 -8.605 0.511 0.241 -0.363 RESID 14 (F): 0.237 0.105 0.709 -0.654 -0.977 -0.031 RESID 15 (K): 1.922 0.247 -0.515 -0.330 0.258 0.992 RESID 16 (Q): -1.492 0.183 -8.380 0.986 -0.017 0.209 RESID 17 (S): -0.967 0.090 -1.978 -0.200 -0.512 -0.093 RESID 18 (F): 2.750 -1.383 -0.326 3.932 1.419 0.150 RESID 19 (D): -6.273 0.423 0.329 -0.461 -0.447 0.829 RESID 20 (A): -0.021 0.003 -9.128 0.082 -0.415 -0.172 RESID 21 (F): 0.095 -0.515 0.582 2.666 -0.015 -0.292 RESID 22 (D): 2.607 -0.503 1.523 -0.303 -5.737 -0.060 RESID 23 (G): 3.006 ----- -0.152 2.218 ----- -1.043 RESID 24 (N): -5.064 -0.330 -0.194 -2.521 -3.664 -1.174 RESID 25 (H): -1.954 -0.504 -0.944 -0.827 -1.139 -1.870 RESID 26 (D): -1.496 -0.033 ----- -0.865 -0.941 -0.203 RESID 27 (G): 5.001 ----- -0.925 0.633 ----- 1.688 RESID 28 (I): 2.152 0.291 2.655 -0.177 1.526 -0.741 RESID 29 (L): 7.154 0.804 1.452 -1.022 -4.454 0.889 RESID 30 (D): 6.094 -0.393 -1.205 0.491 -3.989 0.129 RESID 31 (K): -4.692 0.013 -8.539 1.530 0.972 -0.428 RESID 32 (L): 2.414 0.197 -1.559 -0.816 -0.084 -0.063 RESID 33 (E): 6.051 0.055 ----- -0.312 2.256 0.891 RESID 34 (F): -2.638 0.046 -0.353 0.742 -2.195 0.937 RESID 35 (R): 2.375 0.487 1.331 -0.476 0.134 -1.252 RESID 36 (S): -0.169 -0.143 ----- -0.319 -0.304 -0.141 RESID 37 (C): 1.273 -1.740 ----- -2.493 -1.569 -0.703 RESID 38 (L): -1.260 0.082 -8.274 0.393 -0.102 -0.263 RESID 39 (S): -0.554 -0.106 1.308 -0.146 -0.447 0.727 RESID 40 (S): 1.757 0.109 0.341 0.575 0.038 0.045 RESID 41 (M): -1.710 0.039 0.040 0.765 1.196 -0.384 RESID 42 (G): -0.630 ----- 0.460 0.176 ----- 0.222 RESID 43 (L): -1.554 -0.315 -0.479 -0.224 -0.009 -0.299 RESID 44 (I): -2.317 0.017 -0.059 -1.525 1.238 -0.764 RESID 45 (D): -0.707 -0.427 -0.819 2.116 -3.992 0.209 RESID 46 (I): 4.107 -0.464 -0.045 0.454 2.527 -0.520 RESID 47 (D): -0.297 0.349 -0.489 -3.900 0.382 0.193 RESID 48 (F): 3.213 -0.235 1.123 1.529 0.471 0.044 RESID 49 (T): -4.999 0.125 -0.198 -1.779 0.956 -0.516 RESID 50 (G): -5.618 ----- ----- 0.178 ----- -2.055 RESID 51 (G): 0.622 ----- ----- 0.431 ----- 0.102 RESID 52 (E): 2.339 0.042 -1.099 -1.920 0.767 -0.065 RESID 53 (D): 5.930 0.024 -1.418 -1.801 1.557 0.183 RESID 54 (A): 2.496 0.223 -8.860 0.559 0.682 0.131 RESID 55 (Q): -0.456 0.066 0.957 0.057 -0.023 0.309 RESID 56 (Y): 3.113 -0.038 -0.723 0.800 -0.105 0.422 RESID 57 (D): -0.654 0.546 0.751 0.953 -0.385 1.392 RESID 58 (A): -2.032 0.043 -9.620 -0.049 -0.401 -0.538 RESID 59 (I): 1.330 0.121 0.427 -0.229 1.048 0.126 RESID 60 (Y): -1.034 -0.459 0.351 0.803 -0.836 -0.386 RESID 61 (N): 0.250 -0.154 -0.129 -0.014 0.125 -0.298 RESID 62 (N): 1.371 -0.145 ----- -0.147 -0.083 -0.049 RESID 63 (V): 3.443 -0.531 ----- 0.158 0.934 -0.116 RESID 64 (T): -4.253 -0.714 2.138 0.942 3.014 -0.177 RESID 65 (K): -3.089 -0.643 0.978 1.229 -3.304 -0.784 RESID 66 (G): -0.465 ----- 1.393 -0.338 ----- 0.014 RESID 67 (E): -0.970 -0.782 0.504 1.954 -3.339 -1.099 RESID 68 (N): -0.524 0.752 -0.425 -0.886 -1.020 0.192 RESID 69 (G): -1.050 ----- -0.846 -1.001 ----- 0.150 RESID 70 (V): 3.004 -0.597 0.847 1.295 -1.516 2.005 RESID 71 (S): 5.452 0.265 -0.999 -2.894 1.386 -0.012 RESID 72 (F): -1.453 -0.323 -0.343 -0.884 -1.218 0.011 RESID 73 (D): -0.380 -0.359 0.033 -0.258 1.182 -0.643 RESID 74 (N): -0.433 -0.041 -0.237 -0.523 -1.267 -0.278 RESID 75 (Y): 3.932 -0.088 -1.268 1.637 1.031 0.350 RESID 76 (V): 1.457 -0.664 -0.843 0.279 1.071 -0.116 RESID 77 (Q): -2.250 -0.364 -0.263 0.863 -0.079 -0.852 RESID 78 (Y): -1.408 -0.203 -0.014 -0.311 -0.087 -0.214 RESID 79 (M): -1.694 -0.267 -8.659 -2.059 -1.228 -0.088 RESID 80 (K): 2.152 -0.250 0.814 -0.102 -0.446 0.118 RESID 81 (E): 3.584 -0.259 -0.530 0.416 -0.377 -0.168 RESID 82 (K): -0.449 -0.170 ----- 0.027 -0.861 -0.035 RESID 83 (N): 0.861 -0.081 0.385 -0.374 0.557 -0.082 RESID 84 (D): -0.170 0.128 ----- -1.902 -0.033 0.224 RESID 85 (E): 4.113 -0.105 ----- 0.170 0.610 0.049 RESID 86 (N): -0.552 -0.235 ----- 1.134 -0.463 0.377 RESID 87 (P): ----- -0.171 ----- -0.163 -0.438 ----- RESID 88 (S): -3.261 ----- ----- -1.460 0.681 -0.259 RESID 89 (P): ----- -0.251 0.623 1.022 0.215 ----- RESID 90 (E): -1.189 -0.043 0.047 0.211 0.395 -0.171 RESID 91 (Q): 0.524 0.008 0.218 -0.415 0.889 0.106 RESID 92 (L): 3.893 -0.468 -1.242 -0.680 0.090 0.074 RESID 93 (N): 1.636 -0.076 1.093 1.794 -0.138 0.029 RESID 94 (E): -0.702 -0.172 -0.319 0.085 -0.574 0.093 RESID 95 (I): 0.096 -0.069 0.767 0.711 1.575 -0.620 RESID 96 (F): -0.780 0.354 -0.090 -2.975 -1.008 0.612 RESID 97 (S): 1.779 -0.139 0.127 0.577 0.154 0.042 RESID 98 (T): -1.842 0.006 0.122 -0.531 -0.126 -0.024 RESID 99 (I): 2.432 -0.115 -0.260 0.009 0.861 -0.196 RESID 100 (A): 2.278 0.055 ----- 1.261 0.954 0.413 RESID 101 (A): -0.531 0.004 ----- 0.456 1.155 -0.342 RESID 102 (G): -2.307 ----- -0.197 0.157 ----- 0.146 RESID 103 (K): 0.359 -0.245 0.551 1.410 -0.307 -0.070 RESID 104 (D): 1.695 -0.047 -1.104 -0.748 -0.489 -0.245 RESID 105 (S): -3.283 -0.499 1.050 -0.372 -1.835 -0.165 RESID 106 (I): -6.894 0.470 ----- -0.654 0.573 -0.652 RESID 107 (T): ----- 0.059 ----- 0.401 0.015 ----- RESID 108 (E): 0.882 -0.001 ----- -0.393 0.198 0.420 RESID 109 (T): 6.781 -0.170 ----- 1.191 0.538 -0.076 RESID 110 (D): 0.947 -0.228 ----- 0.811 -0.004 0.188 RESID 111 (M): -0.009 -0.586 ----- 1.681 0.800 0.091 RESID 112 (Q): 0.598 -0.405 ----- -0.041 -0.173 -0.185 RESID 113 (K): 4.942 -0.170 ----- 1.479 0.320 0.485 RESID 114 (A): 0.395 -0.097 -0.651 0.094 1.121 0.086 RESID 115 (G): 24.104 ----- 0.593 0.144 ----- 0.090 RESID 116 (M): -2.605 -0.258 0.368 1.024 1.126 -0.485 RESID 117 (S): -1.877 -0.202 -0.672 0.764 0.051 0.411 RESID 118 (A): -0.802 -0.132 -8.984 0.392 -0.720 0.033 RESID 119 (E): 0.080 -0.118 -8.779 1.252 0.632 -0.093 RESID 120 (Q): 3.183 -0.390 -0.508 0.791 -0.919 0.150 RESID 121 (I): -0.520 -0.180 ----- 0.884 0.323 -0.132 RESID 122 (E): 0.890 -0.315 0.072 1.009 0.174 -0.582 RESID 123 (Y): -0.648 -0.247 0.227 0.413 -0.696 -0.073 RESID 124 (V): 3.370 -0.386 -7.223 0.744 0.546 -0.219 RESID 125 (K): 0.633 -1.189 ----- 0.385 -0.119 0.015 RESID 126 (A): -1.752 -0.185 0.198 -0.756 0.144 -0.150 RESID 127 (N): -0.416 -0.119 -0.606 1.052 0.492 -0.753 RESID 128 (L): 1.597 -0.385 ----- 1.934 -1.040 -0.015 RESID 129 (P): ----- -0.248 1.593 -0.088 -0.010 ----- RESID 130 (Q): 0.130 0.196 ----- 1.103 1.597 -0.096 RESID 131 (K): 1.497 -0.405 -1.023 1.865 1.135 -0.217 RESID 132 (G): 15.375 ----- ----- ----- ----- -0.572 RESID 133 (D): ----- ----- ----- 0.934 1.319 ----- RESID 134 (G): 1.265 ----- ----- 0.554 ----- 0.207 RESID 135 (Y): ----- -0.744 0.604 1.434 -0.993 ----- RESID 136 (D): -2.987 -0.307 -2.166 -2.261 0.827 -0.393 RESID 137 (Y): 0.233 -0.444 -0.008 0.450 0.897 -0.906 RESID 138 (A): 0.851 -0.140 ----- 0.198 0.699 -0.382 RESID 139 (A): -1.732 -0.153 ----- -1.638 0.431 -0.375 RESID 140 (W): -1.116 -0.581 -8.278 -1.886 0.214 0.112 RESID 141 (V): -0.146 0.030 0.344 -2.451 0.664 -0.364 RESID 142 (K): 5.394 0.061 ----- -1.127 0.762 -0.155 RESID 143 (T): 3.021 -0.039 ----- -1.080 -1.217 0.215 DATA CS_STAT_INFO N RMS: 3.651 ppm Count: 135 Average Difference: -0.672 +/- 3.602 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 145 Average Difference: 0.119 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 3.224 ppm Count: 104 Average Difference: 0.972 +/- 3.089 ppm DATA CS_STAT_INFO CA RMS: 1.212 ppm Count: 141 Average Difference: -0.048 +/- 1.215 ppm DATA CS_STAT_INFO CB RMS: 1.307 ppm Count: 129 Average Difference: 0.099 +/- 1.309 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 135 Average Difference: 0.074 +/- 0.543 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 173.869 5.031 RESID 2 (S): CA 57.200 57.200 58.151 -0.951 RESID 3 (S): N 121.400 121.400 115.835 5.565 RESID 3 (S): C 174.700 174.700 172.989 1.711 RESID 3 (S): CA 54.500 54.500 57.489 -2.989 RESID 3 (S): CB 63.800 63.800 65.802 -2.002 RESID 3 (S): H 7.600 7.600 7.454 0.146 RESID 4 (S): N 118.232 118.232 116.916 1.316 RESID 4 (S): HA 4.352 4.352 4.620 -0.268 RESID 4 (S): C 175.000 175.000 175.557 -0.557 RESID 4 (S): CA 58.739 58.739 58.173 0.566 RESID 4 (S): CB 63.735 63.735 63.739 -0.004 RESID 4 (S): H 8.245 8.245 8.392 -0.147 RESID 5 (G): N 111.015 111.015 112.469 -1.454 RESID 5 (G): C 175.900 175.900 173.504 2.396 RESID 5 (G): CA 45.178 45.178 45.459 -0.281 RESID 5 (G): H 8.282 8.282 8.587 -0.305 RESID 6 (V): N 119.582 119.582 123.861 -4.279 RESID 6 (V): HA 4.336 4.336 4.144 0.192 RESID 6 (V): CA 61.360 61.360 60.648 0.712 RESID 6 (V): CB 33.324 33.324 33.480 -0.156 RESID 6 (V): H 7.829 7.829 7.835 -0.006 RESID 7 (T): N 118.152 118.152 117.723 0.429 RESID 7 (T): HA 4.319 4.319 4.455 -0.136 RESID 7 (T): CA 61.162 61.162 60.758 0.404 RESID 7 (T): CB 71.098 71.098 70.504 0.594 RESID 7 (T): H 8.366 8.366 8.260 0.106 RESID 8 (A): N 124.443 124.443 130.267 -5.824 RESID 8 (A): HA 4.013 4.013 4.060 -0.047 RESID 8 (A): CA 55.321 55.321 55.394 -0.073 RESID 8 (A): CB 17.954 17.954 18.846 -0.892 RESID 8 (A): H 8.796 8.796 8.481 0.315 RESID 9 (E): N 118.606 118.606 117.586 1.020 RESID 9 (E): HA 3.922 3.922 3.958 -0.036 RESID 9 (E): C 169.300 169.300 178.895 -9.595 RESID 9 (E): CA 60.093 60.093 59.768 0.325 RESID 9 (E): CB 28.933 28.933 29.015 -0.082 RESID 9 (E): H 8.646 8.646 8.603 0.043 RESID 10 (Q): N 121.225 121.225 118.956 2.269 RESID 10 (Q): HA 3.693 3.693 4.114 -0.421 RESID 10 (Q): C 177.800 177.800 178.395 -0.595 RESID 10 (Q): CA 58.328 58.328 58.736 -0.408 RESID 10 (Q): CB 28.672 28.672 28.587 0.085 RESID 10 (Q): H 7.685 7.685 7.728 -0.043 RESID 11 (M): N 118.608 118.608 117.760 0.848 RESID 11 (M): HA 4.312 4.312 4.406 -0.094 RESID 11 (M): C 178.800 178.800 178.113 0.687 RESID 11 (M): CA 57.764 57.764 58.350 -0.586 RESID 11 (M): CB 30.911 30.911 31.863 -0.952 RESID 11 (M): H 8.346 8.346 7.895 0.451 RESID 12 (Q): N 118.886 118.886 118.225 0.661 RESID 12 (Q): HA 4.054 4.054 4.406 -0.352 RESID 12 (Q): C 178.500 178.500 178.043 0.457 RESID 12 (Q): CA 58.776 58.776 58.004 0.772 RESID 12 (Q): CB 28.168 28.168 30.086 -1.918 RESID 12 (Q): H 7.737 7.737 7.891 -0.154 RESID 13 (E): N 121.503 121.503 119.744 1.759 RESID 13 (E): HA 4.057 4.057 4.346 -0.289 RESID 13 (E): C 170.100 170.100 178.749 -8.649 RESID 13 (E): CA 59.477 59.477 58.057 1.420 RESID 13 (E): CB 29.118 29.118 29.818 -0.700 RESID 13 (E): H 7.614 7.614 8.147 -0.533 RESID 14 (F): N 119.656 119.656 122.247 -2.591 RESID 14 (F): HA 5.120 5.120 4.547 0.573 RESID 14 (F): C 178.400 178.400 177.076 1.324 RESID 14 (F): CA 57.878 57.878 61.217 -3.339 RESID 14 (F): CB 37.830 37.830 39.244 -1.414 RESID 14 (F): H 8.661 8.661 8.749 -0.088 RESID 15 (K): N 121.752 121.752 119.375 2.377 RESID 15 (K): HA 4.030 4.030 4.046 -0.016 RESID 15 (K): C 177.600 177.600 177.857 -0.257 RESID 15 (K): CA 59.095 59.095 58.198 0.897 RESID 15 (K): CB 32.008 32.008 31.934 0.074 RESID 15 (K): H 8.620 8.620 8.180 0.440 RESID 16 (Q): N 117.648 117.648 118.589 -0.941 RESID 16 (Q): HA 4.132 4.132 4.103 0.029 RESID 16 (Q): C 169.500 169.500 177.630 -8.130 RESID 16 (Q): CA 59.172 59.172 59.232 -0.060 RESID 16 (Q): CB 28.548 28.548 29.425 -0.877 RESID 16 (Q): H 7.994 7.994 7.807 0.187 RESID 17 (S): N 115.990 115.990 116.673 -0.683 RESID 17 (S): HA 4.353 4.353 4.300 0.053 RESID 17 (S): C 175.100 175.100 177.008 -1.908 RESID 17 (S): CA 61.404 61.404 62.364 -0.959 RESID 17 (S): CB 62.851 62.851 63.454 -0.603 RESID 17 (S): H 8.238 8.238 8.544 -0.306 RESID 18 (F): N 124.236 124.236 119.184 5.052 RESID 18 (F): HA 3.626 3.626 4.581 -0.955 RESID 18 (F): C 177.400 177.400 177.181 0.219 RESID 18 (F): CA 62.408 62.408 60.358 2.050 RESID 18 (F): CB 40.164 40.164 38.645 1.519 RESID 18 (F): H 8.605 8.605 8.723 -0.118 RESID 19 (D): N 116.393 116.393 121.025 -4.632 RESID 19 (D): HA 4.297 4.297 4.058 0.239 RESID 19 (D): C 178.900 178.900 177.406 1.494 RESID 19 (D): CA 57.151 57.151 55.839 1.312 RESID 19 (D): CB 40.100 40.100 40.988 -0.888 RESID 19 (D): H 8.539 8.539 7.755 0.784 RESID 20 (A): N 121.291 121.291 120.989 0.302 RESID 20 (A): HA 3.865 3.865 3.979 -0.114 RESID 20 (A): C 169.300 169.300 178.777 -9.477 RESID 20 (A): CA 54.443 54.443 54.286 0.157 RESID 20 (A): CB 17.830 17.830 18.339 -0.509 RESID 20 (A): H 7.600 7.600 7.871 -0.271 RESID 21 (F): N 114.007 114.007 116.078 -2.071 RESID 21 (F): HA 4.287 4.287 4.619 -0.332 RESID 21 (F): C 175.000 175.000 175.771 -0.771 RESID 21 (F): CA 59.469 59.469 59.541 -0.072 RESID 21 (F): CB 39.508 39.508 40.359 -0.851 RESID 21 (F): H 7.308 7.308 7.523 -0.215 RESID 22 (D): N 122.514 122.514 120.611 1.903 RESID 22 (D): HA 4.402 4.402 4.777 -0.375 RESID 22 (D): C 177.500 177.500 176.601 0.899 RESID 22 (D): CA 52.146 52.146 53.795 -1.649 RESID 22 (D): CB 38.170 38.170 41.760 -3.590 RESID 22 (D): H 7.356 7.356 8.276 -0.920 RESID 23 (G): N 111.760 111.760 113.062 -1.302 RESID 23 (G): C 174.300 174.300 174.807 -0.507 RESID 23 (G): CA 47.327 47.327 45.124 2.203 RESID 23 (G): H 7.578 7.578 8.739 -1.161 RESID 24 (N): N 113.459 113.459 118.560 -5.101 RESID 24 (N): HA 4.578 4.578 4.734 -0.156 RESID 24 (N): C 175.100 175.100 175.037 0.063 RESID 24 (N): CA 50.900 50.900 53.526 -2.626 RESID 24 (N): CB 36.737 36.737 39.750 -3.013 RESID 24 (N): H 7.506 7.506 8.178 -0.672 RESID 25 (H): N 115.226 115.226 119.464 -4.238 RESID 25 (H): HA 4.194 4.194 4.349 -0.155 RESID 25 (H): C 174.100 174.100 174.317 -0.217 RESID 25 (H): CA 56.193 56.193 57.546 -1.353 RESID 25 (H): CB 26.312 26.312 27.982 -1.670 RESID 25 (H): H 7.567 7.567 8.807 -1.240 RESID 26 (D): N 118.449 118.449 122.180 -3.731 RESID 26 (D): HA 4.650 4.650 4.628 0.022 RESID 26 (D): CA 53.145 53.145 54.822 -1.677 RESID 26 (D): CB 40.831 40.831 41.853 -1.022 RESID 26 (D): H 8.209 8.209 8.307 -0.098 RESID 27 (G): N 113.412 113.412 105.877 7.535 RESID 27 (G): C 172.600 172.600 173.102 -0.502 RESID 27 (G): CA 45.746 45.746 44.944 0.802 RESID 27 (G): H 10.418 10.418 8.745 1.673 RESID 28 (I): N 117.354 117.354 115.469 1.885 RESID 28 (I): HA 4.773 4.773 4.669 0.104 RESID 28 (I): C 175.500 175.500 173.161 2.339 RESID 28 (I): CA 58.674 58.674 58.757 -0.083 RESID 28 (I): CB 42.992 42.992 41.521 1.471 RESID 28 (I): H 7.656 7.656 7.147 0.509 RESID 29 (L): N 126.371 126.371 120.507 5.864 RESID 29 (L): HA 5.405 5.405 4.960 0.445 RESID 29 (L): C 176.000 176.000 175.334 0.666 RESID 29 (L): CA 52.435 52.435 53.430 -0.995 RESID 29 (L): CB 41.776 41.776 46.960 -5.184 RESID 29 (L): H 8.920 8.920 8.807 0.113 RESID 30 (D): N 125.973 125.973 123.098 2.875 RESID 30 (D): HA 4.658 4.658 4.605 0.053 RESID 30 (D): C 174.700 174.700 176.863 -2.163 RESID 30 (D): CA 52.633 52.633 54.263 -1.630 RESID 30 (D): CB 40.606 40.606 42.863 -2.257 RESID 30 (D): H 9.230 9.230 8.765 0.465 RESID 31 (K): N 116.128 116.128 123.551 -7.423 RESID 31 (K): HA 3.583 3.583 4.020 -0.437 RESID 31 (K): C 170.100 170.100 178.474 -8.374 RESID 31 (K): CA 60.769 60.769 59.318 1.451 RESID 31 (K): CB 33.070 33.070 32.319 0.751 RESID 31 (K): H 8.140 8.140 8.701 -0.561 RESID 32 (L): N 120.781 120.781 119.414 1.367 RESID 32 (L): HA 4.126 4.126 4.097 0.029 RESID 32 (L): C 177.500 177.500 179.237 -1.737 RESID 32 (L): CA 57.668 57.668 57.736 -0.069 RESID 32 (L): CB 41.405 41.405 41.890 -0.485 RESID 32 (L): H 8.005 8.005 7.775 0.230 RESID 33 (E): N 124.356 124.356 117.692 6.664 RESID 33 (E): HA 4.113 4.113 4.162 -0.049 RESID 33 (E): CA 59.037 59.037 58.044 0.993 RESID 33 (E): CB 31.189 31.189 29.230 1.959 RESID 33 (E): H 8.790 8.790 8.943 -0.153 RESID 34 (F): N 118.327 118.327 122.527 -4.200 RESID 34 (F): HA 4.300 4.300 4.224 0.076 RESID 34 (F): C 176.500 176.500 176.710 -0.210 RESID 34 (F): CA 59.766 59.766 59.567 0.199 RESID 34 (F): CB 36.975 36.975 38.880 -1.905 RESID 34 (F): H 9.487 9.487 8.329 1.158 RESID 35 (R): N 121.806 121.806 119.236 2.570 RESID 35 (R): HA 3.118 3.118 3.009 0.109 RESID 35 (R): C 178.700 178.700 177.436 1.264 RESID 35 (R): CA 59.739 59.739 60.176 -0.437 RESID 35 (R): CB 29.600 29.600 29.774 -0.174 RESID 35 (R): H 7.099 7.099 7.954 -0.855 RESID 36 (S): N 115.789 115.789 115.974 -0.185 RESID 36 (S): HA 3.957 3.957 4.066 -0.109 RESID 36 (S): CA 61.673 61.673 61.121 0.552 RESID 36 (S): CB 62.650 62.650 62.772 -0.122 RESID 36 (S): H 7.690 7.690 7.571 0.119 RESID 37 (C): N 123.683 123.683 120.780 2.903 RESID 37 (C): HA 2.067 2.067 2.522 -0.455 RESID 37 (C): CA 61.148 61.148 63.421 -2.273 RESID 37 (C): CB 26.027 26.027 26.433 -0.406 RESID 37 (C): H 7.528 7.528 8.076 -0.548 RESID 38 (L): N 117.642 117.642 119.232 -1.590 RESID 38 (L): HA 3.701 3.701 3.700 0.001 RESID 38 (L): C 170.300 170.300 178.863 -8.563 RESID 38 (L): CA 58.198 58.198 57.510 0.689 RESID 38 (L): CB 41.143 41.143 40.731 0.412 RESID 38 (L): H 7.901 7.901 8.056 -0.155 RESID 39 (S): N 115.268 115.268 115.502 -0.234 RESID 39 (S): HA 4.118 4.118 4.581 -0.463 RESID 39 (S): C 178.300 178.300 177.384 0.916 RESID 39 (S): CA 61.488 61.488 60.951 0.537 RESID 39 (S): CB 62.551 62.551 63.115 -0.564 RESID 39 (S): H 8.344 8.344 8.150 0.194 RESID 40 (S): N 119.842 119.842 117.821 2.021 RESID 40 (S): HA 4.253 4.253 4.358 -0.105 RESID 40 (S): C 175.800 175.800 176.168 -0.368 RESID 40 (S): CA 61.687 61.687 60.640 1.047 RESID 40 (S): CB 63.050 63.050 63.249 -0.199 RESID 40 (S): H 7.900 7.900 8.008 -0.108 RESID 41 (M): N 117.799 117.799 119.415 -1.616 RESID 41 (M): HA 4.427 4.427 4.624 -0.197 RESID 41 (M): C 176.200 176.200 175.940 0.260 RESID 41 (M): CA 56.154 56.154 55.768 0.386 RESID 41 (M): CB 34.320 34.320 33.929 0.391 RESID 41 (M): H 7.364 7.364 7.789 -0.425 RESID 42 (G): N 107.942 107.942 107.523 0.419 RESID 42 (G): C 175.100 175.100 173.780 1.320 RESID 42 (G): CA 46.107 46.107 45.452 0.655 RESID 42 (G): H 7.741 7.741 7.877 -0.136 RESID 43 (L): N 118.548 118.548 119.853 -1.305 RESID 43 (L): HA 4.192 4.192 4.740 -0.548 RESID 43 (L): C 176.200 176.200 177.273 -1.073 RESID 43 (L): CA 55.772 55.772 55.735 0.037 RESID 43 (L): CB 43.192 43.192 43.627 -0.435 RESID 43 (L): H 7.721 7.721 8.286 -0.565 RESID 44 (I): N 112.479 112.479 114.530 -2.051 RESID 44 (I): HA 4.327 4.327 4.536 -0.209 RESID 44 (I): C 174.200 174.200 174.101 0.099 RESID 44 (I): CA 58.969 58.969 59.193 -0.224 RESID 44 (I): CB 41.218 41.218 40.669 0.549 RESID 44 (I): H 7.024 7.024 7.646 -0.622 RESID 45 (D): N 123.389 123.389 119.778 3.611 RESID 45 (D): HA 4.513 4.513 4.985 -0.472 RESID 45 (D): C 176.000 176.000 176.584 -0.584 RESID 45 (D): CA 54.284 54.284 52.711 1.573 RESID 45 (D): CB 41.201 41.201 44.155 -2.954 RESID 45 (D): H 8.424 8.424 8.512 -0.088 RESID 46 (I): N 121.098 121.098 120.217 0.881 RESID 46 (I): HA 3.875 3.875 4.838 -0.963 RESID 46 (I): C 175.500 175.500 175.938 -0.438 RESID 46 (I): CA 61.644 61.644 60.072 1.572 RESID 46 (I): CB 38.912 38.912 35.810 3.102 RESID 46 (I): H 7.972 7.972 8.725 -0.753 RESID 47 (D): N 123.479 123.479 123.602 -0.123 RESID 47 (D): HA 4.530 4.530 4.365 0.165 RESID 47 (D): C 176.000 176.000 176.229 -0.229 RESID 47 (D): CA 53.801 53.801 56.977 -3.176 RESID 47 (D): CB 41.216 41.216 40.942 0.274 RESID 47 (D): H 8.138 8.138 8.186 -0.048 RESID 48 (F): N 122.260 122.260 122.179 0.081 RESID 48 (F): HA 4.534 4.534 4.695 -0.161 RESID 48 (F): C 176.400 176.400 173.863 2.537 RESID 48 (F): CA 58.067 58.067 57.070 0.997 RESID 48 (F): CB 39.188 39.188 38.907 0.281 RESID 48 (F): H 8.174 8.174 8.089 0.085 RESID 49 (T): N 115.040 115.040 121.427 -6.387 RESID 49 (T): HA 4.188 4.188 4.396 -0.208 RESID 49 (T): C 175.500 175.500 174.854 0.646 RESID 49 (T): CA 62.578 62.578 62.068 0.510 RESID 49 (T): CB 69.866 69.866 69.886 -0.020 RESID 49 (T): H 8.251 8.251 7.618 0.633 RESID 50 (G): N 111.084 111.084 114.880 -3.796 RESID 50 (G): CA 45.502 45.502 45.081 0.421 RESID 50 (G): H 7.848 7.848 8.756 -0.908 RESID 51 (G): N 109.185 109.185 111.349 -2.164 RESID 51 (G): CA 45.027 45.027 44.456 0.571 RESID 51 (G): H 8.053 8.053 7.410 0.643 RESID 52 (E): N 121.293 121.293 121.209 0.084 RESID 52 (E): HA 4.180 4.180 3.878 0.302 RESID 52 (E): C 176.300 176.300 175.397 0.903 RESID 52 (E): CA 56.886 56.886 59.425 -2.539 RESID 52 (E): CB 30.180 30.180 28.633 1.547 RESID 52 (E): H 8.283 8.283 8.496 -0.213 RESID 53 (D): N 123.950 123.950 119.592 4.358 RESID 53 (D): HA 4.619 4.619 4.788 -0.169 RESID 53 (D): C 176.200 176.200 175.024 1.176 RESID 53 (D): CA 54.205 54.205 54.443 -0.238 RESID 53 (D): CB 41.734 41.734 41.050 0.684 RESID 53 (D): H 8.653 8.653 8.136 0.517 RESID 54 (A): N 125.053 125.053 126.748 -1.695 RESID 54 (A): HA 4.090 4.090 3.939 0.151 RESID 54 (A): C 170.500 170.500 178.681 -8.181 RESID 54 (A): CA 55.025 55.025 54.803 0.222 RESID 54 (A): CB 18.681 18.681 18.873 -0.192 RESID 54 (A): H 8.274 8.274 8.830 -0.556 RESID 55 (Q): N 119.004 119.004 119.367 -0.363 RESID 55 (Q): HA 4.059 4.059 3.942 0.117 RESID 55 (Q): C 178.700 178.700 178.715 -0.015 RESID 55 (Q): CA 58.824 58.824 59.216 -0.392 RESID 55 (Q): CB 28.216 28.216 28.309 -0.093 RESID 55 (Q): H 8.223 8.223 8.063 0.160 RESID 56 (Y): N 120.546 120.546 117.293 3.253 RESID 56 (Y): HA 4.151 4.151 4.345 -0.194 RESID 56 (Y): C 176.600 176.600 177.109 -0.509 RESID 56 (Y): CA 60.802 60.802 59.350 1.452 RESID 56 (Y): CB 37.560 37.560 38.259 -0.699 RESID 56 (Y): H 8.210 8.210 9.306 -1.096 RESID 57 (D): N 119.988 119.988 121.861 -1.873 RESID 57 (D): HA 3.835 3.835 3.957 -0.122 RESID 57 (D): C 178.100 178.100 178.445 -0.345 RESID 57 (D): CA 58.013 58.013 57.658 0.355 RESID 57 (D): CB 40.070 40.070 39.948 0.122 RESID 57 (D): H 8.399 8.399 7.876 0.523 RESID 58 (A): N 120.051 120.051 121.525 -1.474 RESID 58 (A): HA 4.055 4.055 4.138 -0.083 RESID 58 (A): C 170.300 170.300 179.713 -9.413 RESID 58 (A): CA 55.069 55.069 54.915 0.154 RESID 58 (A): CB 17.960 17.960 18.499 -0.539 RESID 58 (A): H 7.311 7.311 8.000 -0.689 RESID 59 (I): N 120.713 120.713 119.356 1.357 RESID 59 (I): HA 3.673 3.673 3.733 -0.060 RESID 59 (I): C 177.900 177.900 177.542 0.358 RESID 59 (I): CA 65.433 65.433 64.739 0.694 RESID 59 (I): CB 38.891 38.891 38.145 0.746 RESID 59 (I): H 7.491 7.491 7.517 -0.026 RESID 60 (Y): N 120.054 120.054 120.643 -0.589 RESID 60 (Y): HA 3.616 3.616 3.964 -0.348 RESID 60 (Y): C 178.300 178.300 177.351 0.949 RESID 60 (Y): CA 62.789 62.789 61.926 0.863 RESID 60 (Y): CB 37.908 37.908 38.580 -0.672 RESID 60 (Y): H 8.579 8.579 8.982 -0.403 RESID 61 (N): N 118.196 118.196 116.744 1.452 RESID 61 (N): HA 4.069 4.069 4.170 -0.101 RESID 61 (N): C 177.400 177.400 177.138 0.262 RESID 61 (N): CA 56.137 56.137 56.211 -0.074 RESID 61 (N): CB 37.892 37.892 38.524 -0.632 RESID 61 (N): H 8.423 8.423 8.429 -0.006 RESID 62 (N): N 119.601 119.601 116.122 3.479 RESID 62 (N): HA 4.386 4.386 4.560 -0.174 RESID 62 (N): CA 55.792 55.792 54.771 1.021 RESID 62 (N): CB 38.785 38.785 38.924 -0.139 RESID 62 (N): H 7.842 7.842 7.726 0.116 RESID 63 (V): N 119.736 119.736 114.557 5.179 RESID 63 (V): HA 3.578 3.578 4.030 -0.452 RESID 63 (V): CA 65.435 65.435 63.656 1.779 RESID 63 (V): CB 31.940 31.940 32.055 -0.115 RESID 63 (V): H 8.236 8.236 7.572 0.664 RESID 64 (T): N 106.873 106.873 111.085 -4.212 RESID 64 (T): HA 3.741 3.741 4.504 -0.763 RESID 64 (T): C 176.700 176.700 174.895 1.805 RESID 64 (T): CA 63.553 63.553 61.673 1.879 RESID 64 (T): CB 69.964 69.964 69.408 0.556 RESID 64 (T): H 7.489 7.489 7.254 0.235 RESID 65 (K): N 117.048 117.048 125.553 -8.505 RESID 65 (K): HA 3.834 3.834 4.460 -0.626 RESID 65 (K): C 176.900 176.900 176.221 0.679 RESID 65 (K): CA 57.080 57.080 56.100 0.980 RESID 65 (K): CB 30.114 30.114 32.644 -2.530 RESID 65 (K): H 7.486 7.486 8.619 -1.133 RESID 66 (G): N 105.864 105.864 104.971 0.893 RESID 66 (G): C 175.300 175.300 174.057 1.243 RESID 66 (G): CA 45.113 45.113 45.338 -0.225 RESID 66 (G): H 7.916 7.916 7.950 -0.034 RESID 67 (E): N 120.432 120.432 120.527 -0.095 RESID 67 (E): HA 4.199 4.199 4.495 -0.296 RESID 67 (E): C 175.900 175.900 174.868 1.032 RESID 67 (E): CA 56.148 56.148 55.478 0.670 RESID 67 (E): CB 30.096 30.096 31.149 -1.053 RESID 67 (E): H 7.497 7.497 8.312 -0.815 RESID 68 (N): N 119.053 119.053 119.368 -0.315 RESID 68 (N): HA 4.684 4.684 4.800 -0.116 RESID 68 (N): C 174.600 174.600 174.874 -0.274 RESID 68 (N): CA 53.020 53.020 52.641 0.379 RESID 68 (N): CB 37.355 37.355 40.156 -2.801 RESID 68 (N): H 8.575 8.575 8.374 0.201 RESID 69 (G): N 110.097 110.097 110.657 -0.560 RESID 69 (G): C 171.800 171.800 173.298 -1.498 RESID 69 (G): CA 43.903 43.903 44.774 -0.871 RESID 69 (G): H 7.195 7.195 8.208 -1.013 RESID 70 (V): N 121.816 121.816 118.698 3.118 RESID 70 (V): HA 3.542 3.542 4.537 -0.995 RESID 70 (V): C 175.200 175.200 174.409 0.791 RESID 70 (V): CA 62.807 62.807 60.040 2.767 RESID 70 (V): CB 32.625 32.625 30.037 2.588 RESID 70 (V): H 9.166 9.166 8.150 1.016 RESID 71 (S): N 124.469 124.469 123.228 1.241 RESID 71 (S): HA 4.719 4.719 4.862 -0.143 RESID 71 (S): C 174.700 174.700 175.282 -0.582 RESID 71 (S): CA 56.645 56.645 56.632 0.013 RESID 71 (S): CB 65.072 65.072 65.255 -0.183 RESID 71 (S): H 8.748 8.748 7.857 0.891 RESID 72 (F): N 123.011 123.011 122.406 0.605 RESID 72 (F): HA 3.637 3.637 4.066 -0.429 RESID 72 (F): C 176.800 176.800 176.782 0.018 RESID 72 (F): CA 61.722 61.722 61.924 -0.202 RESID 72 (F): CB 38.009 38.009 39.074 -1.065 RESID 72 (F): H 9.167 9.167 9.167 0.000 RESID 73 (D): N 116.787 116.787 118.228 -1.441 RESID 73 (D): HA 3.941 3.941 4.295 -0.354 RESID 73 (D): C 178.900 178.900 178.202 0.698 RESID 73 (D): CA 57.564 57.564 56.866 0.698 RESID 73 (D): CB 40.400 40.400 41.574 -1.173 RESID 73 (D): H 8.256 8.256 8.419 -0.163 RESID 74 (N): N 119.445 119.445 119.203 0.242 RESID 74 (N): HA 4.452 4.452 4.522 -0.070 RESID 74 (N): C 177.600 177.600 177.852 -0.252 RESID 74 (N): CA 55.282 55.282 55.955 -0.673 RESID 74 (N): CB 37.071 37.071 38.851 -1.780 RESID 74 (N): H 7.566 7.566 9.004 -1.438 RESID 75 (Y): N 125.730 125.730 121.086 4.644 RESID 75 (Y): HA 3.835 3.835 4.211 -0.376 RESID 75 (Y): C 176.200 176.200 177.015 -0.815 RESID 75 (Y): CA 62.040 62.040 61.510 0.531 RESID 75 (Y): CB 38.956 38.956 38.895 0.061 RESID 75 (Y): H 8.566 8.566 8.365 0.201 RESID 76 (V): N 119.563 119.563 120.032 -0.469 RESID 76 (V): HA 2.514 2.514 3.779 -1.265 RESID 76 (V): C 177.100 177.100 178.539 -1.439 RESID 76 (V): CA 66.698 66.698 65.301 1.397 RESID 76 (V): CB 31.477 31.477 31.152 0.325 RESID 76 (V): H 8.183 8.183 7.522 0.661 RESID 77 (Q): N 116.604 116.604 117.744 -1.140 RESID 77 (Q): HA 3.666 3.666 4.263 -0.597 RESID 77 (Q): C 177.700 177.700 178.103 -0.403 RESID 77 (Q): CA 58.942 58.942 57.442 1.500 RESID 77 (Q): CB 28.026 28.026 28.029 -0.003 RESID 77 (Q): H 7.252 7.252 8.665 -1.413 RESID 78 (Y): N 119.637 119.637 123.039 -3.402 RESID 78 (Y): HA 4.089 4.089 4.132 -0.043 RESID 78 (Y): C 177.300 177.300 177.018 0.282 RESID 78 (Y): CA 61.104 61.104 61.325 -0.221 RESID 78 (Y): CB 38.676 38.676 38.337 0.339 RESID 78 (Y): H 7.546 7.546 7.678 -0.132 RESID 79 (M): N 117.108 117.108 117.129 -0.021 RESID 79 (M): HA 3.733 3.733 3.829 -0.096 RESID 79 (M): C 169.500 169.500 178.444 -8.944 RESID 79 (M): CA 55.881 55.881 56.541 -0.660 RESID 79 (M): CB 31.061 31.061 31.708 -0.647 RESID 79 (M): H 8.167 8.167 8.256 -0.089 RESID 80 (K): N 120.568 120.568 120.133 0.435 RESID 80 (K): HA 3.958 3.958 3.862 0.096 RESID 80 (K): C 178.100 178.100 178.932 -0.832 RESID 80 (K): CA 58.844 58.844 59.992 -1.148 RESID 80 (K): CB 32.027 32.027 32.367 -0.340 RESID 80 (K): H 8.287 8.287 8.410 -0.123 RESID 81 (E): N 119.434 119.434 119.223 0.211 RESID 81 (E): HA 3.987 3.987 4.045 -0.058 RESID 81 (E): C 178.400 178.400 179.010 -0.610 RESID 81 (E): CA 58.205 58.205 59.408 -1.203 RESID 81 (E): CB 29.297 29.297 29.505 -0.208 RESID 81 (E): H 7.466 7.466 7.616 -0.150 RESID 82 (K): N 119.075 119.075 118.687 0.388 RESID 82 (K): HA 3.944 3.944 4.006 -0.062 RESID 82 (K): CA 56.567 56.567 57.112 -0.545 RESID 82 (K): CB 31.055 31.055 31.874 -0.819 RESID 82 (K): H 7.665 7.665 7.978 -0.313 RESID 83 (N): N 118.984 118.984 116.225 2.759 RESID 83 (N): HA 4.533 4.533 4.456 0.077 RESID 83 (N): C 177.400 177.400 176.792 0.608 RESID 83 (N): CA 54.286 54.286 55.849 -1.562 RESID 83 (N): CB 39.094 39.094 38.560 0.534 RESID 83 (N): H 7.873 7.873 8.040 -0.167 RESID 84 (D): N 121.016 121.016 118.487 2.529 RESID 84 (D): HA 4.482 4.482 4.727 -0.245 RESID 84 (D): CA 54.956 54.956 55.773 -0.817 RESID 84 (D): CB 40.994 40.994 41.604 -0.610 RESID 84 (D): H 7.934 7.934 7.831 0.103 RESID 85 (E): N 120.466 120.466 120.095 0.371 RESID 85 (E): HA 4.107 4.107 4.394 -0.287 RESID 85 (E): CA 56.722 56.722 55.312 1.410 RESID 85 (E): CB 30.231 30.231 29.645 0.586 RESID 85 (E): H 7.866 7.866 8.145 -0.279 RESID 86 (N): N 120.117 120.117 119.043 1.074 RESID 86 (N): HA 4.752 4.752 4.529 0.223 RESID 86 (N): CA 51.239 51.239 52.509 -1.270 RESID 86 (N): CB 38.680 38.680 37.823 0.857 RESID 86 (N): H 8.025 8.025 7.533 0.492 RESID 87 (P): HA 4.358 4.358 4.369 -0.011 RESID 87 (P): CA 62.726 62.726 63.801 -1.075 RESID 87 (P): CB 31.865 31.865 31.958 -0.093 RESID 88 (S): N 117.728 117.728 121.443 -3.715 RESID 88 (S): CA 56.104 56.104 56.104 0.000 RESID 88 (S): CB 63.529 63.529 63.178 0.351 RESID 88 (S): H 8.127 8.127 8.312 -0.185 RESID 89 (P): HA 4.118 4.118 4.493 -0.375 RESID 89 (P): C 178.100 178.100 177.328 0.772 RESID 89 (P): CA 65.267 65.267 63.632 1.635 RESID 89 (P): CB 31.768 31.768 31.620 0.148 RESID 90 (E): N 118.598 118.598 120.930 -2.332 RESID 90 (E): HA 4.013 4.013 4.142 -0.129 RESID 90 (E): C 178.500 178.500 178.750 -0.250 RESID 90 (E): CA 59.204 59.204 59.440 -0.235 RESID 90 (E): CB 29.188 29.188 28.674 0.514 RESID 90 (E): H 8.457 8.457 8.815 -0.358 RESID 91 (Q): N 120.629 120.629 119.126 1.503 RESID 91 (Q): HA 4.060 4.060 4.080 -0.020 RESID 91 (Q): C 178.200 178.200 177.832 0.368 RESID 91 (Q): CA 57.928 57.928 57.625 0.303 RESID 91 (Q): CB 28.938 28.938 28.141 0.797 RESID 91 (Q): H 7.823 7.823 7.696 0.127 RESID 92 (L): N 120.262 120.262 121.804 -1.542 RESID 92 (L): HA 3.701 3.701 4.079 -0.378 RESID 92 (L): C 177.700 177.700 178.295 -0.595 RESID 92 (L): CA 57.184 57.184 58.120 -0.936 RESID 92 (L): CB 41.137 41.137 41.880 -0.743 RESID 92 (L): H 7.962 7.962 8.039 -0.077 RESID 93 (N): N 117.378 117.378 115.667 1.711 RESID 93 (N): HA 4.401 4.401 4.577 -0.176 RESID 93 (N): C 177.600 177.600 176.533 1.067 RESID 93 (N): CA 56.630 56.630 56.293 0.337 RESID 93 (N): CB 38.732 38.732 38.900 -0.168 RESID 93 (N): H 8.258 8.258 8.088 0.170 RESID 94 (E): N 120.196 120.196 121.692 -1.496 RESID 94 (E): HA 4.032 4.032 4.222 -0.190 RESID 94 (E): C 178.800 178.800 179.373 -0.573 RESID 94 (E): CA 59.097 59.097 58.867 0.230 RESID 94 (E): CB 29.446 29.446 29.832 -0.386 RESID 94 (E): H 7.732 7.732 7.715 0.017 RESID 95 (I): N 120.690 120.690 120.764 -0.074 RESID 95 (I): HA 3.746 3.746 3.668 0.078 RESID 95 (I): C 178.500 178.500 177.963 0.537 RESID 95 (I): CA 64.361 64.361 64.497 -0.136 RESID 95 (I): CB 38.351 38.351 36.715 1.637 RESID 95 (I): H 7.655 7.655 8.712 -1.057 RESID 96 (F): N 119.593 119.593 118.296 1.297 RESID 96 (F): HA 4.208 4.208 3.956 0.252 RESID 96 (F): C 177.500 177.500 178.105 -0.605 RESID 96 (F): CA 58.841 58.841 62.227 -3.386 RESID 96 (F): CB 37.592 37.592 38.109 -0.517 RESID 96 (F): H 8.372 8.372 7.753 0.619 RESID 97 (S): N 113.979 113.979 114.145 -0.166 RESID 97 (S): HA 4.131 4.131 4.375 -0.244 RESID 97 (S): C 175.900 175.900 175.265 0.635 RESID 97 (S): CA 61.348 61.348 61.164 0.184 RESID 97 (S): CB 63.133 63.133 63.086 0.047 RESID 97 (S): H 8.066 8.066 8.221 -0.155 RESID 98 (T): N 114.590 114.590 116.757 -2.167 RESID 98 (T): HA 4.218 4.218 4.218 0.000 RESID 98 (T): C 176.000 176.000 175.841 0.159 RESID 98 (T): CA 64.178 64.178 65.183 -1.005 RESID 98 (T): CB 69.359 69.359 69.418 -0.059 RESID 98 (T): H 7.558 7.558 7.599 -0.041 RESID 99 (I): N 119.971 119.971 117.527 2.444 RESID 99 (I): HA 4.022 4.022 4.233 -0.211 RESID 99 (I): C 176.200 176.200 176.854 -0.654 RESID 99 (I): CA 62.832 62.832 62.945 -0.113 RESID 99 (I): CB 38.723 38.723 37.687 1.036 RESID 99 (I): H 7.710 7.710 8.335 -0.625 RESID 100 (A): N 124.270 124.270 123.723 0.547 RESID 100 (A): HA 4.118 4.118 4.199 -0.081 RESID 100 (A): CA 52.661 52.661 52.044 0.617 RESID 100 (A): CB 18.923 18.923 18.268 0.655 RESID 100 (A): H 8.022 8.022 7.775 0.247 RESID 101 (A): N 121.274 121.274 121.511 -0.237 RESID 101 (A): HA 4.109 4.109 4.108 0.001 RESID 101 (A): CA 53.408 53.408 53.039 0.369 RESID 101 (A): CB 18.232 18.232 17.164 1.068 RESID 101 (A): H 7.453 7.453 8.007 -0.554 RESID 102 (G): N 108.895 108.895 110.829 -1.934 RESID 102 (G): C 174.400 174.400 174.533 -0.133 RESID 102 (G): CA 45.494 45.494 45.230 0.264 RESID 102 (G): H 8.505 8.505 8.341 0.164 RESID 103 (K): N 120.273 120.273 119.791 0.482 RESID 103 (K): HA 4.492 4.492 4.740 -0.248 RESID 103 (K): C 176.400 176.400 175.806 0.594 RESID 103 (K): CA 55.928 55.928 54.898 1.030 RESID 103 (K): CB 33.927 33.927 34.624 -0.697 RESID 103 (K): H 7.840 7.840 7.721 0.119 RESID 104 (D): N 120.706 120.706 119.609 1.097 RESID 104 (D): HA 4.499 4.499 4.550 -0.051 RESID 104 (D): C 175.300 175.300 175.715 -0.415 RESID 104 (D): CA 54.989 54.989 55.297 -0.308 RESID 104 (D): CB 41.292 41.292 41.888 -0.596 RESID 104 (D): H 8.533 8.533 8.842 -0.309 RESID 105 (S): N 111.957 111.957 117.040 -5.083 RESID 105 (S): HA 4.798 4.798 4.858 -0.060 RESID 105 (S): C 174.400 174.400 174.052 0.348 RESID 105 (S): CA 57.085 57.085 58.590 -1.504 RESID 105 (S): CB 64.825 64.825 63.207 1.618 RESID 105 (S): H 7.593 7.593 8.210 -0.617 RESID 106 (I): N 117.998 117.998 128.352 -10.354 RESID 106 (I): HA 4.881 4.881 4.476 0.405 RESID 106 (I): CA 58.828 58.828 60.504 -1.676 RESID 106 (I): CB 41.368 41.368 39.851 1.517 RESID 106 (I): H 8.603 8.603 9.079 -0.476 RESID 107 (T): HA 4.861 4.861 4.697 0.164 RESID 107 (T): CA 59.889 59.889 61.142 -1.254 RESID 107 (T): CB 72.297 72.297 70.467 1.830 RESID 108 (E): N 122.308 122.308 124.037 -1.729 RESID 108 (E): HA 3.977 3.977 3.884 0.093 RESID 108 (E): CA 60.890 60.890 61.071 -0.181 RESID 108 (E): CB 29.526 29.526 29.633 -0.107 RESID 108 (E): H 9.466 9.466 9.252 0.214 RESID 109 (T): N 115.054 115.054 107.490 7.564 RESID 109 (T): HA 3.996 3.996 4.099 -0.103 RESID 109 (T): CA 66.447 66.447 64.571 1.876 RESID 109 (T): CB 68.440 68.440 68.445 -0.005 RESID 109 (T): H 8.056 8.056 8.263 -0.207 RESID 110 (D): N 122.782 122.782 121.022 1.760 RESID 110 (D): HA 4.239 4.239 4.559 -0.320 RESID 110 (D): CA 57.660 57.660 55.974 1.686 RESID 110 (D): CB 41.009 41.009 41.310 -0.301 RESID 110 (D): H 7.724 7.724 7.875 -0.151 RESID 111 (M): N 118.815 118.815 116.691 2.124 RESID 111 (M): HA 3.697 3.697 4.134 -0.437 RESID 111 (M): CA 60.349 60.349 58.221 2.128 RESID 111 (M): CB 34.330 34.330 33.654 0.676 RESID 111 (M): H 7.838 7.838 7.665 0.173 RESID 112 (Q): N 119.936 119.936 117.720 2.216 RESID 112 (Q): HA 4.003 4.003 4.258 -0.255 RESID 112 (Q): CA 58.941 58.941 57.949 0.992 RESID 112 (Q): CB 28.308 28.308 28.240 0.068 RESID 112 (Q): H 8.306 8.306 8.416 -0.110 RESID 113 (K): N 122.060 122.060 117.998 4.062 RESID 113 (K): HA 3.978 3.978 4.226 -0.248 RESID 113 (K): CA 58.991 58.991 56.965 2.026 RESID 113 (K): CB 32.169 32.169 32.347 -0.178 RESID 113 (K): H 8.372 8.372 7.889 0.483 RESID 114 (A): N 119.673 119.673 120.706 -1.033 RESID 114 (A): HA 4.253 4.253 4.330 -0.077 RESID 114 (A): C 177.400 177.400 177.746 -0.346 RESID 114 (A): CA 52.116 52.116 52.181 -0.065 RESID 114 (A): CB 19.202 19.202 17.989 1.213 RESID 114 (A): H 7.403 7.403 7.427 -0.024 RESID 115 (G): N 131.200 131.200 105.568 25.632 RESID 115 (G): C 175.300 175.300 174.489 0.811 RESID 115 (G): CA 45.484 45.484 44.933 0.551 RESID 115 (G): H 7.735 7.735 7.761 -0.026 RESID 116 (M): N 118.811 118.811 121.837 -3.026 RESID 116 (M): HA 4.225 4.225 4.317 -0.092 RESID 116 (M): C 175.600 175.600 175.471 0.129 RESID 116 (M): CA 56.950 56.950 56.011 0.939 RESID 116 (M): CB 33.851 33.851 32.575 1.276 RESID 116 (M): H 7.489 7.489 7.514 -0.025 RESID 117 (S): N 118.393 118.393 120.588 -2.195 RESID 117 (S): HA 4.374 4.374 4.539 -0.165 RESID 117 (S): C 174.800 174.800 175.304 -0.504 RESID 117 (S): CA 56.930 56.930 57.456 -0.526 RESID 117 (S): CB 65.623 65.623 64.283 1.340 RESID 117 (S): H 8.537 8.537 8.453 0.084 RESID 118 (A): N 124.185 124.185 126.553 -2.368 RESID 118 (A): HA 3.946 3.946 4.041 -0.095 RESID 118 (A): C 170.200 170.200 179.077 -8.877 RESID 118 (A): CA 55.627 55.627 55.469 0.158 RESID 118 (A): CB 17.964 17.964 18.337 -0.372 RESID 118 (A): H 8.824 8.824 8.843 -0.019 RESID 119 (E): N 117.484 117.484 117.844 -0.360 RESID 119 (E): HA 3.954 3.954 4.037 -0.083 RESID 119 (E): C 169.700 169.700 179.288 -9.588 RESID 119 (E): CA 60.016 60.016 59.526 0.490 RESID 119 (E): CB 28.990 28.990 28.670 0.320 RESID 119 (E): H 8.747 8.747 8.945 -0.198 RESID 120 (Q): N 121.575 121.575 118.763 2.812 RESID 120 (Q): HA 3.932 3.932 4.195 -0.263 RESID 120 (Q): C 177.900 177.900 178.511 -0.611 RESID 120 (Q): CA 59.022 59.022 58.477 0.545 RESID 120 (Q): CB 28.870 28.870 28.945 -0.075 RESID 120 (Q): H 7.716 7.716 7.701 0.015 RESID 121 (I): N 120.829 120.829 120.091 0.738 RESID 121 (I): HA 3.511 3.511 3.742 -0.231 RESID 121 (I): CA 65.948 65.948 63.192 2.756 RESID 121 (I): CB 38.026 38.026 36.476 1.550 RESID 121 (I): H 8.282 8.282 7.903 0.379 RESID 122 (E): N 119.183 119.183 120.357 -1.174 RESID 122 (E): HA 3.760 3.760 4.018 -0.258 RESID 122 (E): C 178.900 178.900 178.394 0.506 RESID 122 (E): CA 59.188 59.188 59.155 0.033 RESID 122 (E): CB 28.963 28.963 29.249 -0.286 RESID 122 (E): H 8.192 8.192 8.617 -0.425 RESID 123 (Y): N 120.766 120.766 119.446 1.320 RESID 123 (Y): HA 4.010 4.010 4.296 -0.286 RESID 123 (Y): C 177.700 177.700 177.620 0.080 RESID 123 (Y): CA 61.797 61.797 61.540 0.257 RESID 123 (Y): CB 37.919 37.919 38.865 -0.946 RESID 123 (Y): H 7.637 7.637 7.690 -0.053 RESID 124 (V): N 122.269 122.269 119.907 2.362 RESID 124 (V): HA 3.139 3.139 3.494 -0.355 RESID 124 (V): C 170.900 170.900 177.509 -6.609 RESID 124 (V): CA 67.172 67.172 67.161 0.011 RESID 124 (V): CB 31.308 31.308 31.478 -0.170 RESID 124 (V): H 7.976 7.976 8.317 -0.341 RESID 125 (K): N 117.140 117.140 117.071 0.069 RESID 125 (K): HA 3.189 3.189 4.520 -1.331 RESID 125 (K): CA 58.878 58.878 58.396 0.482 RESID 125 (K): CB 32.179 32.179 32.156 0.023 RESID 125 (K): H 7.967 7.967 8.392 -0.425 RESID 126 (A): N 118.076 118.076 121.536 -3.460 RESID 126 (A): HA 4.174 4.174 4.323 -0.149 RESID 126 (A): C 178.500 178.500 178.745 -0.245 RESID 126 (A): CA 52.910 52.910 53.518 -0.608 RESID 126 (A): CB 19.425 19.425 18.838 0.587 RESID 126 (A): H 7.386 7.386 7.720 -0.334 RESID 127 (N): N 114.608 114.608 116.195 -1.587 RESID 127 (N): HA 4.647 4.647 4.634 0.013 RESID 127 (N): C 173.900 173.900 175.868 -1.968 RESID 127 (N): CA 54.749 54.749 54.505 0.244 RESID 127 (N): CB 41.696 41.696 40.070 1.626 RESID 127 (N): H 7.276 7.276 7.868 -0.592 RESID 128 (L): N 122.909 122.909 121.576 1.333 RESID 128 (L): HA 4.529 4.529 4.788 -0.259 RESID 128 (L): CA 53.867 53.867 52.535 1.331 RESID 128 (L): CB 41.539 41.539 41.906 -0.367 RESID 128 (L): H 7.985 7.985 8.171 -0.186 RESID 129 (P): HA 4.448 4.448 4.367 0.081 RESID 129 (P): C 177.500 177.500 175.820 1.680 RESID 129 (P): CA 62.193 62.193 62.874 -0.681 RESID 129 (P): CB 32.142 32.142 31.593 0.549 RESID 130 (Q): N 122.257 122.257 125.220 -2.963 RESID 130 (Q): HA 4.110 4.110 3.646 0.464 RESID 130 (Q): CA 56.201 56.201 56.019 0.182 RESID 130 (Q): CB 30.013 30.013 28.427 1.586 RESID 130 (Q): H 8.493 8.493 8.365 0.128 RESID 131 (K): N 125.905 125.905 125.837 0.068 RESID 131 (K): HA 4.181 4.181 4.456 -0.275 RESID 131 (K): C 176.400 176.400 176.496 -0.096 RESID 131 (K): CA 56.137 56.137 54.628 1.509 RESID 131 (K): CB 35.078 35.078 35.057 0.021 RESID 131 (K): H 8.180 8.180 7.421 0.759 RESID 132 (G): N 123.073 123.073 109.558 13.515 RESID 132 (G): H 8.071 8.071 8.731 -0.660 RESID 133 (D): CA 54.013 54.013 54.239 -0.226 RESID 133 (D): CB 40.622 40.622 40.593 0.029 RESID 134 (G): N 108.689 108.689 105.026 3.663 RESID 134 (G): CA 45.194 45.194 44.297 0.897 RESID 134 (G): H 7.729 7.729 7.282 0.447 RESID 135 (Y): HA 4.723 4.723 4.918 -0.195 RESID 135 (Y): C 175.300 175.300 175.567 -0.267 RESID 135 (Y): CA 58.138 58.138 57.578 0.560 RESID 135 (Y): CB 40.943 40.943 40.201 0.742 RESID 136 (D): N 122.768 122.768 125.690 -2.922 RESID 136 (D): HA 4.547 4.547 4.894 -0.347 RESID 136 (D): C 175.100 175.100 177.327 -2.227 RESID 136 (D): CA 52.882 52.882 52.963 -0.081 RESID 136 (D): CB 41.308 41.308 41.135 0.173 RESID 136 (D): H 8.737 8.737 9.021 -0.284 RESID 137 (Y): N 124.052 124.052 125.773 -1.721 RESID 137 (Y): HA 4.218 4.218 4.451 -0.233 RESID 137 (Y): C 176.000 176.000 175.635 0.365 RESID 137 (Y): CA 58.786 58.786 57.923 0.863 RESID 137 (Y): CB 38.481 38.481 37.467 1.014 RESID 137 (Y): H 7.526 7.526 8.092 -0.566 RESID 138 (A): N 124.484 124.484 122.906 1.578 RESID 138 (A): HA 3.867 3.867 4.061 -0.194 RESID 138 (A): CA 54.520 54.520 54.216 0.304 RESID 138 (A): CB 18.142 18.142 17.623 0.519 RESID 138 (A): H 7.839 7.839 8.240 -0.401 RESID 139 (A): N 119.418 119.418 121.719 -2.301 RESID 139 (A): HA 4.070 4.070 4.167 -0.097 RESID 139 (A): CA 53.304 53.304 54.849 -1.545 RESID 139 (A): CB 18.856 18.856 18.285 0.571 RESID 139 (A): H 7.632 7.632 7.893 -0.261 RESID 140 (W): N 119.411 119.411 121.020 -1.609 RESID 140 (W): HA 4.443 4.443 4.484 -0.041 RESID 140 (W): C 169.900 169.900 178.921 -9.021 RESID 140 (W): CA 58.403 58.403 60.836 -2.433 RESID 140 (W): CB 30.053 30.053 29.475 0.578 RESID 140 (W): H 7.618 7.618 7.696 -0.078 RESID 141 (V): N 119.003 119.003 120.772 -1.769 RESID 141 (V): HA 3.788 3.788 3.272 0.516 RESID 141 (V): C 177.600 177.600 177.700 -0.100 RESID 141 (V): CA 62.843 62.843 66.291 -3.448 RESID 141 (V): CB 32.438 32.438 31.523 0.915 RESID 141 (V): H 7.715 7.715 8.093 -0.378 RESID 142 (K): N 123.396 123.396 118.099 5.297 RESID 142 (K): HA 4.183 4.183 4.279 -0.096 RESID 142 (K): CA 56.610 56.610 55.613 0.997 RESID 142 (K): CB 32.952 32.952 31.363 1.589 RESID 142 (K): H 7.655 7.655 7.882 -0.227 RESID 143 (T): N 114.838 114.838 114.653 0.185 RESID 143 (T): HA 4.262 4.262 4.193 0.069 RESID 143 (T): CA 61.601 61.601 64.454 -2.853 RESID 143 (T): CB 69.843 69.843 69.014 0.829 RESID 143 (T): H 7.904 7.904 7.575 0.329 N HA C CA CB H RESID 3 (S): 5.565 ----- 1.711 -2.989 -2.002 0.146 RESID 4 (S): 1.316 -0.268 -0.557 0.566 -0.004 -0.147 RESID 5 (G): -1.454 ----- 2.396 -0.281 ----- -0.305 RESID 6 (V): -4.279 0.192 ----- 0.712 -0.156 -0.006 RESID 7 (T): 0.429 -0.136 ----- 0.404 0.594 0.106 RESID 8 (A): -5.824 -0.047 ----- -0.073 -0.892 0.315 RESID 9 (E): 1.020 -0.036 -9.595 0.325 -0.082 0.043 RESID 10 (Q): 2.269 -0.421 -0.595 -0.408 0.085 -0.043 RESID 11 (M): 0.848 -0.094 0.687 -0.586 -0.952 0.451 RESID 12 (Q): 0.661 -0.352 0.457 0.772 -1.918 -0.154 RESID 13 (E): 1.759 -0.289 -8.649 1.420 -0.700 -0.533 RESID 14 (F): -2.591 0.573 1.324 -3.339 -1.414 -0.088 RESID 15 (K): 2.377 -0.016 -0.257 0.897 0.074 0.440 RESID 16 (Q): -0.941 0.029 -8.130 -0.060 -0.877 0.187 RESID 17 (S): -0.683 0.053 -1.908 -0.959 -0.603 -0.306 RESID 18 (F): 5.052 -0.955 0.219 2.050 1.519 -0.118 RESID 19 (D): -4.632 0.239 1.494 1.312 -0.888 0.784 RESID 20 (A): 0.302 -0.114 -9.477 0.157 -0.509 -0.271 RESID 21 (F): -2.071 -0.332 -0.771 -0.072 -0.851 -0.215 RESID 22 (D): 1.903 -0.375 0.899 -1.649 -3.590 -0.920 RESID 23 (G): -1.302 ----- -0.507 2.203 ----- -1.161 RESID 24 (N): -5.101 -0.156 0.063 -2.626 -3.013 -0.672 RESID 25 (H): -4.238 -0.155 -0.217 -1.353 -1.670 -1.240 RESID 26 (D): -3.731 0.022 ----- -1.677 -1.022 -0.098 RESID 27 (G): 7.535 ----- -0.502 0.802 ----- 1.673 RESID 28 (I): 1.885 0.104 2.339 -0.083 1.471 0.509 RESID 29 (L): 5.864 0.445 0.666 -0.995 -5.184 0.113 RESID 30 (D): 2.875 0.053 -2.163 -1.630 -2.257 0.465 RESID 31 (K): -7.423 -0.437 -8.374 1.451 0.751 -0.561 RESID 32 (L): 1.367 0.029 -1.737 -0.069 -0.485 0.230 RESID 33 (E): 6.664 -0.049 ----- 0.993 1.959 -0.153 RESID 34 (F): -4.200 0.076 -0.210 0.199 -1.905 1.158 RESID 35 (R): 2.570 0.109 1.264 -0.437 -0.174 -0.855 RESID 36 (S): -0.185 -0.109 ----- 0.552 -0.122 0.119 RESID 37 (C): 2.903 -0.455 ----- -2.273 -0.406 -0.548 RESID 38 (L): -1.590 0.001 -8.563 0.689 0.412 -0.155 RESID 39 (S): -0.234 -0.463 0.916 0.537 -0.564 0.194 RESID 40 (S): 2.021 -0.105 -0.368 1.047 -0.199 -0.108 RESID 41 (M): -1.616 -0.197 0.260 0.386 0.391 -0.425 RESID 42 (G): 0.419 ----- 1.320 0.655 ----- -0.136 RESID 43 (L): -1.305 -0.548 -1.073 0.037 -0.435 -0.565 RESID 44 (I): -2.051 -0.209 0.099 -0.224 0.549 -0.622 RESID 45 (D): 3.611 -0.472 -0.584 1.573 -2.954 -0.088 RESID 46 (I): 0.881 -0.963 -0.438 1.572 3.102 -0.753 RESID 47 (D): -0.123 0.165 -0.229 -3.176 0.274 -0.048 RESID 48 (F): 0.081 -0.161 2.537 0.997 0.281 0.085 RESID 49 (T): -6.387 -0.208 0.646 0.510 -0.020 0.633 RESID 50 (G): -3.796 ----- ----- 0.421 ----- -0.908 RESID 51 (G): -2.164 ----- ----- 0.571 ----- 0.643 RESID 52 (E): 0.084 0.302 0.903 -2.539 1.547 -0.213 RESID 53 (D): 4.358 -0.169 1.176 -0.238 0.684 0.517 RESID 54 (A): -1.695 0.151 -8.181 0.222 -0.192 -0.556 RESID 55 (Q): -0.363 0.117 -0.015 -0.392 -0.093 0.160 RESID 56 (Y): 3.253 -0.194 -0.509 1.452 -0.699 -1.096 RESID 57 (D): -1.873 -0.122 -0.345 0.355 0.122 0.523 RESID 58 (A): -1.474 -0.083 -9.413 0.154 -0.539 -0.689 RESID 59 (I): 1.357 -0.060 0.358 0.694 0.746 -0.026 RESID 60 (Y): -0.589 -0.348 0.949 0.863 -0.672 -0.403 RESID 61 (N): 1.452 -0.101 0.262 -0.074 -0.632 -0.006 RESID 62 (N): 3.479 -0.174 ----- 1.021 -0.139 0.116 RESID 63 (V): 5.179 -0.452 ----- 1.779 -0.115 0.664 RESID 64 (T): -4.212 -0.763 1.805 1.879 0.556 0.235 RESID 65 (K): -8.505 -0.626 0.679 0.980 -2.530 -1.133 RESID 66 (G): 0.893 ----- 1.243 -0.225 ----- -0.034 RESID 67 (E): -0.095 -0.296 1.032 0.670 -1.053 -0.815 RESID 68 (N): -0.315 -0.116 -0.274 0.379 -2.801 0.201 RESID 69 (G): -0.560 ----- -1.498 -0.871 ----- -1.013 RESID 70 (V): 3.118 -0.995 0.791 2.767 2.588 1.016 RESID 71 (S): 1.241 -0.143 -0.582 0.013 -0.183 0.891 RESID 72 (F): 0.605 -0.429 0.018 -0.202 -1.065 0.000 RESID 73 (D): -1.441 -0.354 0.698 0.698 -1.173 -0.163 RESID 74 (N): 0.242 -0.070 -0.252 -0.673 -1.780 -1.438 RESID 75 (Y): 4.644 -0.376 -0.815 0.531 0.061 0.201 RESID 76 (V): -0.469 -1.265 -1.439 1.397 0.325 0.661 RESID 77 (Q): -1.140 -0.597 -0.403 1.500 -0.003 -1.413 RESID 78 (Y): -3.402 -0.043 0.282 -0.221 0.339 -0.132 RESID 79 (M): -0.021 -0.096 -8.944 -0.660 -0.647 -0.089 RESID 80 (K): 0.435 0.096 -0.832 -1.148 -0.340 -0.123 RESID 81 (E): 0.211 -0.058 -0.610 -1.203 -0.208 -0.150 RESID 82 (K): 0.388 -0.062 ----- -0.545 -0.819 -0.313 RESID 83 (N): 2.759 0.077 0.608 -1.562 0.534 -0.167 RESID 84 (D): 2.529 -0.245 ----- -0.817 -0.610 0.103 RESID 85 (E): 0.371 -0.287 ----- 1.410 0.586 -0.279 RESID 86 (N): 1.074 0.223 ----- -1.270 0.857 0.492 RESID 87 (P): ----- -0.011 ----- -1.075 -0.093 ----- RESID 88 (S): -3.715 ----- ----- 0.000 0.351 -0.185 RESID 89 (P): ----- -0.375 0.772 1.635 0.148 ----- RESID 90 (E): -2.332 -0.129 -0.250 -0.235 0.514 -0.358 RESID 91 (Q): 1.503 -0.020 0.368 0.303 0.797 0.127 RESID 92 (L): -1.542 -0.378 -0.595 -0.936 -0.743 -0.077 RESID 93 (N): 1.711 -0.176 1.067 0.337 -0.168 0.170 RESID 94 (E): -1.496 -0.190 -0.573 0.230 -0.386 0.017 RESID 95 (I): -0.074 0.078 0.537 -0.136 1.637 -1.057 RESID 96 (F): 1.297 0.252 -0.605 -3.386 -0.517 0.619 RESID 97 (S): -0.166 -0.244 0.635 0.184 0.047 -0.155 RESID 98 (T): -2.167 0.000 0.159 -1.005 -0.059 -0.041 RESID 99 (I): 2.444 -0.211 -0.654 -0.113 1.036 -0.625 RESID 100 (A): 0.547 -0.081 ----- 0.617 0.655 0.247 RESID 101 (A): -0.237 0.001 ----- 0.369 1.068 -0.554 RESID 102 (G): -1.934 ----- -0.133 0.264 ----- 0.164 RESID 103 (K): 0.482 -0.248 0.594 1.030 -0.697 0.119 RESID 104 (D): 1.097 -0.051 -0.415 -0.308 -0.596 -0.309 RESID 105 (S): -5.083 -0.060 0.348 -1.504 1.618 -0.617 RESID 106 (I): -10.354 0.405 ----- -1.676 1.517 -0.476 RESID 107 (T): ----- 0.164 ----- -1.254 1.830 ----- RESID 108 (E): -1.729 0.093 ----- -0.181 -0.107 0.214 RESID 109 (T): 7.564 -0.103 ----- 1.876 -0.005 -0.207 RESID 110 (D): 1.760 -0.320 ----- 1.686 -0.301 -0.151 RESID 111 (M): 2.124 -0.437 ----- 2.128 0.676 0.173 RESID 112 (Q): 2.216 -0.255 ----- 0.992 0.068 -0.110 RESID 113 (K): 4.062 -0.248 ----- 2.026 -0.178 0.483 RESID 114 (A): -1.033 -0.077 -0.346 -0.065 1.213 -0.024 RESID 115 (G): 25.632 ----- 0.811 0.551 ----- -0.026 RESID 116 (M): -3.026 -0.092 0.129 0.939 1.276 -0.025 RESID 117 (S): -2.195 -0.165 -0.504 -0.526 1.340 0.084 RESID 118 (A): -2.368 -0.095 -8.877 0.158 -0.372 -0.019 RESID 119 (E): -0.360 -0.083 -9.588 0.490 0.320 -0.198 RESID 120 (Q): 2.812 -0.263 -0.611 0.545 -0.075 0.015 RESID 121 (I): 0.738 -0.231 ----- 2.756 1.550 0.379 RESID 122 (E): -1.174 -0.258 0.506 0.033 -0.286 -0.425 RESID 123 (Y): 1.320 -0.286 0.080 0.257 -0.946 -0.053 RESID 124 (V): 2.362 -0.355 -6.609 0.011 -0.170 -0.341 RESID 125 (K): 0.069 -1.331 ----- 0.482 0.023 -0.425 RESID 126 (A): -3.460 -0.149 -0.245 -0.608 0.587 -0.334 RESID 127 (N): -1.587 0.013 -1.968 0.244 1.626 -0.592 RESID 128 (L): 1.333 -0.259 ----- 1.331 -0.367 -0.186 RESID 129 (P): ----- 0.081 1.680 -0.681 0.549 ----- RESID 130 (Q): -2.963 0.464 ----- 0.182 1.586 0.128 RESID 131 (K): 0.068 -0.275 -0.096 1.509 0.021 0.759 RESID 132 (G): 13.515 ----- ----- ----- ----- -0.660 RESID 133 (D): ----- ----- ----- -0.226 0.029 ----- RESID 134 (G): 3.663 ----- ----- 0.897 ----- 0.447 RESID 135 (Y): ----- -0.195 -0.267 0.560 0.742 ----- RESID 136 (D): -2.922 -0.347 -2.227 -0.081 0.173 -0.284 RESID 137 (Y): -1.721 -0.233 0.365 0.863 1.014 -0.566 RESID 138 (A): 1.578 -0.194 ----- 0.304 0.519 -0.401 RESID 139 (A): -2.301 -0.097 ----- -1.545 0.571 -0.261 RESID 140 (W): -1.609 -0.041 -9.021 -2.433 0.578 -0.078 RESID 141 (V): -1.769 0.516 -0.100 -3.448 0.915 -0.378 RESID 142 (K): 5.297 -0.096 ----- 0.997 1.589 -0.227 RESID 143 (T): 0.185 0.069 ----- -2.853 0.829 0.329 DATA CS_STAT_INFO N RMS: 3.875 ppm Count: 135 Average Difference: -0.236 +/- 3.882 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 145 Average Difference: 0.122 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 3.261 ppm Count: 104 Average Difference: 0.957 +/- 3.132 ppm DATA CS_STAT_INFO CA RMS: 1.239 ppm Count: 141 Average Difference: -0.046 +/- 1.242 ppm DATA CS_STAT_INFO CB RMS: 1.182 ppm Count: 129 Average Difference: 0.068 +/- 1.184 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 135 Average Difference: 0.106 +/- 0.503 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 175.318 3.582 RESID 2 (S): CA 57.200 57.200 59.598 -2.398 RESID 3 (S): N 121.400 121.400 118.927 2.473 RESID 3 (S): C 174.700 174.700 174.688 0.012 RESID 3 (S): CA 54.500 54.500 58.621 -4.121 RESID 3 (S): CB 63.800 63.800 63.326 0.474 RESID 3 (S): H 7.600 7.600 8.650 -1.050 RESID 4 (S): N 118.232 118.232 121.668 -3.436 RESID 4 (S): HA 4.352 4.352 4.547 -0.195 RESID 4 (S): C 175.000 175.000 175.343 -0.343 RESID 4 (S): CA 58.739 58.739 58.591 0.148 RESID 4 (S): CB 63.735 63.735 64.236 -0.501 RESID 4 (S): H 8.245 8.245 8.184 0.061 RESID 5 (G): N 111.015 111.015 108.940 2.075 RESID 5 (G): C 175.900 175.900 173.871 2.029 RESID 5 (G): CA 45.178 45.178 44.608 0.570 RESID 5 (G): H 8.282 8.282 8.589 -0.307 RESID 6 (V): N 119.582 119.582 119.601 -0.019 RESID 6 (V): HA 4.336 4.336 4.331 0.005 RESID 6 (V): CA 61.360 61.360 61.497 -0.137 RESID 6 (V): CB 33.324 33.324 32.404 0.920 RESID 6 (V): H 7.829 7.829 7.671 0.158 RESID 7 (T): N 118.152 118.152 117.720 0.432 RESID 7 (T): HA 4.319 4.319 4.567 -0.248 RESID 7 (T): CA 61.162 61.162 59.851 1.311 RESID 7 (T): CB 71.098 71.098 72.119 -1.021 RESID 7 (T): H 8.366 8.366 8.234 0.132 RESID 8 (A): N 124.443 124.443 125.548 -1.105 RESID 8 (A): HA 4.013 4.013 4.217 -0.204 RESID 8 (A): CA 55.321 55.321 55.285 0.036 RESID 8 (A): CB 17.954 17.954 18.931 -0.977 RESID 8 (A): H 8.796 8.796 8.763 0.033 RESID 9 (E): N 118.606 118.606 117.951 0.655 RESID 9 (E): HA 3.922 3.922 3.958 -0.036 RESID 9 (E): C 169.300 169.300 178.973 -9.673 RESID 9 (E): CA 60.093 60.093 59.744 0.349 RESID 9 (E): CB 28.933 28.933 28.939 -0.006 RESID 9 (E): H 8.646 8.646 8.395 0.251 RESID 10 (Q): N 121.225 121.225 118.824 2.401 RESID 10 (Q): HA 3.693 3.693 4.143 -0.450 RESID 10 (Q): C 177.800 177.800 178.295 -0.495 RESID 10 (Q): CA 58.328 58.328 59.058 -0.730 RESID 10 (Q): CB 28.672 28.672 28.444 0.228 RESID 10 (Q): H 7.685 7.685 7.664 0.021 RESID 11 (M): N 118.608 118.608 117.050 1.558 RESID 11 (M): HA 4.312 4.312 4.769 -0.457 RESID 11 (M): C 178.800 178.800 178.047 0.753 RESID 11 (M): CA 57.764 57.764 57.823 -0.059 RESID 11 (M): CB 30.911 30.911 31.799 -0.888 RESID 11 (M): H 8.346 8.346 8.211 0.135 RESID 12 (Q): N 118.886 118.886 117.998 0.888 RESID 12 (Q): HA 4.054 4.054 4.177 -0.123 RESID 12 (Q): C 178.500 178.500 178.138 0.362 RESID 12 (Q): CA 58.776 58.776 58.121 0.655 RESID 12 (Q): CB 28.168 28.168 29.625 -1.457 RESID 12 (Q): H 7.737 7.737 7.862 -0.125 RESID 13 (E): N 121.503 121.503 120.050 1.453 RESID 13 (E): HA 4.057 4.057 4.202 -0.145 RESID 13 (E): C 170.100 170.100 178.883 -8.783 RESID 13 (E): CA 59.477 59.477 58.357 1.120 RESID 13 (E): CB 29.118 29.118 29.899 -0.781 RESID 13 (E): H 7.614 7.614 8.098 -0.484 RESID 14 (F): N 119.656 119.656 120.349 -0.693 RESID 14 (F): HA 5.120 5.120 4.437 0.683 RESID 14 (F): C 178.400 178.400 176.801 1.599 RESID 14 (F): CA 57.878 57.878 60.308 -2.430 RESID 14 (F): CB 37.830 37.830 39.022 -1.192 RESID 14 (F): H 8.661 8.661 8.921 -0.260 RESID 15 (K): N 121.752 121.752 119.272 2.480 RESID 15 (K): HA 4.030 4.030 1.564 2.466 RESID 15 (K): C 177.600 177.600 177.480 0.120 RESID 15 (K): CA 59.095 59.095 57.944 1.151 RESID 15 (K): CB 32.008 32.008 31.268 0.740 RESID 15 (K): H 8.620 8.620 7.467 1.153 RESID 16 (Q): N 117.648 117.648 118.527 -0.879 RESID 16 (Q): HA 4.132 4.132 3.966 0.166 RESID 16 (Q): C 169.500 169.500 178.146 -8.646 RESID 16 (Q): CA 59.172 59.172 58.876 0.296 RESID 16 (Q): CB 28.548 28.548 28.304 0.244 RESID 16 (Q): H 7.994 7.994 7.225 0.769 RESID 17 (S): N 115.990 115.990 116.584 -0.594 RESID 17 (S): HA 4.353 4.353 4.264 0.089 RESID 17 (S): C 175.100 175.100 176.800 -1.700 RESID 17 (S): CA 61.404 61.404 62.294 -0.890 RESID 17 (S): CB 62.851 62.851 63.042 -0.191 RESID 17 (S): H 8.238 8.238 8.260 -0.022 RESID 18 (F): N 124.236 124.236 118.447 5.789 RESID 18 (F): HA 3.626 3.626 4.709 -1.083 RESID 18 (F): C 177.400 177.400 177.581 -0.181 RESID 18 (F): CA 62.408 62.408 58.347 4.061 RESID 18 (F): CB 40.164 40.164 37.577 2.587 RESID 18 (F): H 8.605 8.605 7.578 1.027 RESID 19 (D): N 116.393 116.393 121.842 -5.449 RESID 19 (D): HA 4.297 4.297 4.452 -0.155 RESID 19 (D): C 178.900 178.900 177.859 1.041 RESID 19 (D): CA 57.151 57.151 57.623 -0.472 RESID 19 (D): CB 40.100 40.100 40.295 -0.195 RESID 19 (D): H 8.539 8.539 7.913 0.626 RESID 20 (A): N 121.291 121.291 120.105 1.186 RESID 20 (A): HA 3.865 3.865 4.049 -0.184 RESID 20 (A): C 169.300 169.300 178.902 -9.602 RESID 20 (A): CA 54.443 54.443 54.318 0.126 RESID 20 (A): CB 17.830 17.830 18.713 -0.883 RESID 20 (A): H 7.600 7.600 7.964 -0.364 RESID 21 (F): N 114.007 114.007 115.266 -1.259 RESID 21 (F): HA 4.287 4.287 4.689 -0.402 RESID 21 (F): C 175.000 175.000 176.000 -1.000 RESID 21 (F): CA 59.469 59.469 59.278 0.192 RESID 21 (F): CB 39.508 39.508 40.545 -1.037 RESID 21 (F): H 7.308 7.308 8.055 -0.747 RESID 22 (D): N 122.514 122.514 120.610 1.904 RESID 22 (D): HA 4.402 4.402 4.857 -0.455 RESID 22 (D): C 177.500 177.500 176.722 0.778 RESID 22 (D): CA 52.146 52.146 53.720 -1.574 RESID 22 (D): CB 38.170 38.170 42.950 -4.780 RESID 22 (D): H 7.356 7.356 8.286 -0.930 RESID 23 (G): N 111.760 111.760 110.628 1.132 RESID 23 (G): C 174.300 174.300 174.545 -0.245 RESID 23 (G): CA 47.327 47.327 45.180 2.147 RESID 23 (G): H 7.578 7.578 8.740 -1.162 RESID 24 (N): N 113.459 113.459 118.883 -5.424 RESID 24 (N): HA 4.578 4.578 4.769 -0.191 RESID 24 (N): C 175.100 175.100 175.395 -0.295 RESID 24 (N): CA 50.900 50.900 53.599 -2.699 RESID 24 (N): CB 36.737 36.737 39.841 -3.104 RESID 24 (N): H 7.506 7.506 8.608 -1.102 RESID 25 (H): N 115.226 115.226 118.141 -2.915 RESID 25 (H): HA 4.194 4.194 4.417 -0.223 RESID 25 (H): C 174.100 174.100 175.074 -0.974 RESID 25 (H): CA 56.193 56.193 57.821 -1.628 RESID 25 (H): CB 26.312 26.312 28.560 -2.248 RESID 25 (H): H 7.567 7.567 9.178 -1.611 RESID 26 (D): N 118.449 118.449 119.732 -1.283 RESID 26 (D): HA 4.650 4.650 4.479 0.171 RESID 26 (D): CA 53.145 53.145 55.440 -2.295 RESID 26 (D): CB 40.831 40.831 41.242 -0.411 RESID 26 (D): H 8.209 8.209 8.253 -0.044 RESID 27 (G): N 113.412 113.412 106.537 6.875 RESID 27 (G): C 172.600 172.600 172.806 -0.206 RESID 27 (G): CA 45.746 45.746 44.581 1.165 RESID 27 (G): H 10.418 10.418 8.359 2.059 RESID 28 (I): N 117.354 117.354 116.258 1.096 RESID 28 (I): HA 4.773 4.773 4.325 0.448 RESID 28 (I): C 175.500 175.500 172.594 2.906 RESID 28 (I): CA 58.674 58.674 57.951 0.723 RESID 28 (I): CB 42.992 42.992 40.971 2.021 RESID 28 (I): H 7.656 7.656 6.686 0.970 RESID 29 (L): N 126.371 126.371 121.288 5.083 RESID 29 (L): HA 5.405 5.405 4.618 0.787 RESID 29 (L): C 176.000 176.000 174.899 1.101 RESID 29 (L): CA 52.435 52.435 52.979 -0.544 RESID 29 (L): CB 41.776 41.776 46.277 -4.501 RESID 29 (L): H 8.920 8.920 8.589 0.331 RESID 30 (D): N 125.973 125.973 122.665 3.308 RESID 30 (D): HA 4.658 4.658 4.820 -0.162 RESID 30 (D): C 174.700 174.700 176.766 -2.066 RESID 30 (D): CA 52.633 52.633 53.213 -0.580 RESID 30 (D): CB 40.606 40.606 43.349 -2.744 RESID 30 (D): H 9.230 9.230 8.900 0.330 RESID 31 (K): N 116.128 116.128 123.360 -7.232 RESID 31 (K): HA 3.583 3.583 3.949 -0.366 RESID 31 (K): C 170.100 170.100 178.462 -8.362 RESID 31 (K): CA 60.769 60.769 59.405 1.364 RESID 31 (K): CB 33.070 33.070 32.487 0.583 RESID 31 (K): H 8.140 8.140 8.530 -0.390 RESID 32 (L): N 120.781 120.781 119.634 1.147 RESID 32 (L): HA 4.126 4.126 3.866 0.260 RESID 32 (L): C 177.500 177.500 178.335 -0.835 RESID 32 (L): CA 57.668 57.668 58.350 -0.682 RESID 32 (L): CB 41.405 41.405 41.940 -0.535 RESID 32 (L): H 8.005 8.005 8.709 -0.704 RESID 33 (E): N 124.356 124.356 118.223 6.133 RESID 33 (E): HA 4.113 4.113 4.094 0.019 RESID 33 (E): CA 59.037 59.037 58.631 0.406 RESID 33 (E): CB 31.189 31.189 29.219 1.970 RESID 33 (E): H 8.790 8.790 7.916 0.874 RESID 34 (F): N 118.327 118.327 121.408 -3.081 RESID 34 (F): HA 4.300 4.300 4.354 -0.054 RESID 34 (F): C 176.500 176.500 177.331 -0.831 RESID 34 (F): CA 59.766 59.766 60.023 -0.257 RESID 34 (F): CB 36.975 36.975 39.275 -2.300 RESID 34 (F): H 9.487 9.487 8.776 0.711 RESID 35 (R): N 121.806 121.806 118.815 2.991 RESID 35 (R): HA 3.118 3.118 3.323 -0.205 RESID 35 (R): C 178.700 178.700 177.736 0.964 RESID 35 (R): CA 59.739 59.739 59.695 0.044 RESID 35 (R): CB 29.600 29.600 29.677 -0.077 RESID 35 (R): H 7.099 7.099 8.071 -0.972 RESID 36 (S): N 115.789 115.789 116.227 -0.438 RESID 36 (S): HA 3.957 3.957 4.187 -0.230 RESID 36 (S): CA 61.673 61.673 61.130 0.543 RESID 36 (S): CB 62.650 62.650 63.168 -0.518 RESID 36 (S): H 7.690 7.690 7.523 0.167 RESID 37 (C): N 123.683 123.683 122.268 1.415 RESID 37 (C): HA 2.067 2.067 3.590 -1.523 RESID 37 (C): CA 61.148 61.148 63.639 -2.491 RESID 37 (C): CB 26.027 26.027 27.530 -1.503 RESID 37 (C): H 7.528 7.528 8.467 -0.939 RESID 38 (L): N 117.642 117.642 117.856 -0.214 RESID 38 (L): HA 3.701 3.701 3.802 -0.101 RESID 38 (L): C 170.300 170.300 178.693 -8.393 RESID 38 (L): CA 58.198 58.198 57.389 0.809 RESID 38 (L): CB 41.143 41.143 40.964 0.179 RESID 38 (L): H 7.901 7.901 8.074 -0.173 RESID 39 (S): N 115.268 115.268 115.761 -0.493 RESID 39 (S): HA 4.118 4.118 4.496 -0.378 RESID 39 (S): C 178.300 178.300 177.175 1.125 RESID 39 (S): CA 61.488 61.488 60.788 0.700 RESID 39 (S): CB 62.551 62.551 62.867 -0.316 RESID 39 (S): H 8.344 8.344 7.476 0.868 RESID 40 (S): N 119.842 119.842 117.890 1.952 RESID 40 (S): HA 4.253 4.253 4.410 -0.157 RESID 40 (S): C 175.800 175.800 176.103 -0.303 RESID 40 (S): CA 61.687 61.687 60.519 1.168 RESID 40 (S): CB 63.050 63.050 63.283 -0.233 RESID 40 (S): H 7.900 7.900 8.074 -0.174 RESID 41 (M): N 117.799 117.799 119.443 -1.644 RESID 41 (M): HA 4.427 4.427 4.599 -0.172 RESID 41 (M): C 176.200 176.200 176.213 -0.013 RESID 41 (M): CA 56.154 56.154 56.092 0.062 RESID 41 (M): CB 34.320 34.320 33.775 0.545 RESID 41 (M): H 7.364 7.364 7.792 -0.428 RESID 42 (G): N 107.942 107.942 107.659 0.283 RESID 42 (G): C 175.100 175.100 174.605 0.495 RESID 42 (G): CA 46.107 46.107 45.432 0.675 RESID 42 (G): H 7.741 7.741 7.760 -0.019 RESID 43 (L): N 118.548 118.548 120.249 -1.701 RESID 43 (L): HA 4.192 4.192 4.431 -0.239 RESID 43 (L): C 176.200 176.200 176.564 -0.364 RESID 43 (L): CA 55.772 55.772 56.647 -0.875 RESID 43 (L): CB 43.192 43.192 42.981 0.211 RESID 43 (L): H 7.721 7.721 7.964 -0.243 RESID 44 (I): N 112.479 112.479 113.281 -0.802 RESID 44 (I): HA 4.327 4.327 4.407 -0.080 RESID 44 (I): C 174.200 174.200 174.176 0.024 RESID 44 (I): CA 58.969 58.969 60.297 -1.327 RESID 44 (I): CB 41.218 41.218 40.138 1.080 RESID 44 (I): H 7.024 7.024 7.865 -0.841 RESID 45 (D): N 123.389 123.389 125.757 -2.368 RESID 45 (D): HA 4.513 4.513 4.910 -0.397 RESID 45 (D): C 176.000 176.000 176.615 -0.615 RESID 45 (D): CA 54.284 54.284 52.078 2.206 RESID 45 (D): CB 41.201 41.201 45.394 -4.193 RESID 45 (D): H 8.424 8.424 8.182 0.242 RESID 46 (I): N 121.098 121.098 120.985 0.113 RESID 46 (I): HA 3.875 3.875 4.261 -0.386 RESID 46 (I): C 175.500 175.500 176.238 -0.738 RESID 46 (I): CA 61.644 61.644 61.382 0.262 RESID 46 (I): CB 38.912 38.912 36.034 2.878 RESID 46 (I): H 7.972 7.972 8.491 -0.519 RESID 47 (D): N 123.479 123.479 124.368 -0.889 RESID 47 (D): HA 4.530 4.530 4.269 0.261 RESID 47 (D): C 176.000 176.000 176.690 -0.690 RESID 47 (D): CA 53.801 53.801 56.610 -2.809 RESID 47 (D): CB 41.216 41.216 40.485 0.731 RESID 47 (D): H 8.138 8.138 8.003 0.135 RESID 48 (F): N 122.260 122.260 120.697 1.563 RESID 48 (F): HA 4.534 4.534 4.674 -0.140 RESID 48 (F): C 176.400 176.400 175.522 0.878 RESID 48 (F): CA 58.067 58.067 56.866 1.201 RESID 48 (F): CB 39.188 39.188 37.928 1.260 RESID 48 (F): H 8.174 8.174 8.119 0.055 RESID 49 (T): N 115.040 115.040 121.947 -6.907 RESID 49 (T): HA 4.188 4.188 4.386 -0.198 RESID 49 (T): C 175.500 175.500 175.678 -0.178 RESID 49 (T): CA 62.578 62.578 64.250 -1.672 RESID 49 (T): CB 69.866 69.866 68.397 1.469 RESID 49 (T): H 8.251 8.251 8.493 -0.242 RESID 50 (G): N 111.084 111.084 115.935 -4.851 RESID 50 (G): CA 45.502 45.502 45.276 0.226 RESID 50 (G): H 7.848 7.848 9.578 -1.730 RESID 51 (G): N 109.185 109.185 107.951 1.234 RESID 51 (G): CA 45.027 45.027 44.670 0.356 RESID 51 (G): H 8.053 8.053 8.468 -0.415 RESID 52 (E): N 121.293 121.293 121.283 0.010 RESID 52 (E): HA 4.180 4.180 4.251 -0.071 RESID 52 (E): C 176.300 176.300 178.111 -1.811 RESID 52 (E): CA 56.886 56.886 59.993 -3.107 RESID 52 (E): CB 30.180 30.180 28.796 1.384 RESID 52 (E): H 8.283 8.283 8.104 0.179 RESID 53 (D): N 123.950 123.950 118.625 5.325 RESID 53 (D): HA 4.619 4.619 4.342 0.277 RESID 53 (D): C 176.200 176.200 177.381 -1.181 RESID 53 (D): CA 54.205 54.205 57.463 -3.258 RESID 53 (D): CB 41.734 41.734 40.365 1.369 RESID 53 (D): H 8.653 8.653 8.553 0.100 RESID 54 (A): N 125.053 125.053 120.692 4.361 RESID 54 (A): HA 4.090 4.090 4.200 -0.110 RESID 54 (A): C 170.500 170.500 179.462 -8.962 RESID 54 (A): CA 55.025 55.025 54.499 0.526 RESID 54 (A): CB 18.681 18.681 18.609 0.072 RESID 54 (A): H 8.274 8.274 7.953 0.321 RESID 55 (Q): N 119.004 119.004 118.834 0.170 RESID 55 (Q): HA 4.059 4.059 4.005 0.054 RESID 55 (Q): C 178.700 178.700 178.001 0.699 RESID 55 (Q): CA 58.824 58.824 58.640 0.184 RESID 55 (Q): CB 28.216 28.216 28.363 -0.147 RESID 55 (Q): H 8.223 8.223 8.514 -0.291 RESID 56 (Y): N 120.546 120.546 122.189 -1.643 RESID 56 (Y): HA 4.151 4.151 4.020 0.131 RESID 56 (Y): C 176.600 176.600 177.136 -0.536 RESID 56 (Y): CA 60.802 60.802 61.364 -0.562 RESID 56 (Y): CB 37.560 37.560 38.325 -0.765 RESID 56 (Y): H 8.210 8.210 7.824 0.386 RESID 57 (D): N 119.988 119.988 119.854 0.134 RESID 57 (D): HA 3.835 3.835 4.456 -0.621 RESID 57 (D): C 178.100 178.100 178.312 -0.212 RESID 57 (D): CA 58.013 58.013 58.339 -0.326 RESID 57 (D): CB 40.070 40.070 40.951 -0.881 RESID 57 (D): H 8.399 8.399 7.850 0.549 RESID 58 (A): N 120.051 120.051 122.536 -2.485 RESID 58 (A): HA 4.055 4.055 4.117 -0.062 RESID 58 (A): C 170.300 170.300 179.895 -9.595 RESID 58 (A): CA 55.069 55.069 55.226 -0.157 RESID 58 (A): CB 17.960 17.960 18.451 -0.491 RESID 58 (A): H 7.311 7.311 8.073 -0.762 RESID 59 (I): N 120.713 120.713 119.191 1.522 RESID 59 (I): HA 3.673 3.673 3.545 0.128 RESID 59 (I): C 177.900 177.900 177.541 0.359 RESID 59 (I): CA 65.433 65.433 65.316 0.117 RESID 59 (I): CB 38.891 38.891 37.796 1.095 RESID 59 (I): H 7.491 7.491 7.388 0.102 RESID 60 (Y): N 120.054 120.054 120.567 -0.513 RESID 60 (Y): HA 3.616 3.616 3.787 -0.171 RESID 60 (Y): C 178.300 178.300 177.521 0.779 RESID 60 (Y): CA 62.789 62.789 62.083 0.706 RESID 60 (Y): CB 37.908 37.908 38.401 -0.493 RESID 60 (Y): H 8.579 8.579 8.670 -0.091 RESID 61 (N): N 118.196 118.196 117.093 1.103 RESID 61 (N): HA 4.069 4.069 4.362 -0.293 RESID 61 (N): C 177.400 177.400 177.878 -0.478 RESID 61 (N): CA 56.137 56.137 56.612 -0.475 RESID 61 (N): CB 37.892 37.892 38.181 -0.289 RESID 61 (N): H 8.423 8.423 8.626 -0.203 RESID 62 (N): N 119.601 119.601 118.047 1.554 RESID 62 (N): HA 4.386 4.386 4.529 -0.143 RESID 62 (N): CA 55.792 55.792 55.422 0.369 RESID 62 (N): CB 38.785 38.785 38.966 -0.181 RESID 62 (N): H 7.842 7.842 7.547 0.295 RESID 63 (V): N 119.736 119.736 114.394 5.342 RESID 63 (V): HA 3.578 3.578 4.002 -0.424 RESID 63 (V): CA 65.435 65.435 64.047 1.388 RESID 63 (V): CB 31.940 31.940 32.273 -0.332 RESID 63 (V): H 8.236 8.236 7.577 0.659 RESID 64 (T): N 106.873 106.873 113.173 -6.300 RESID 64 (T): HA 3.741 3.741 4.584 -0.843 RESID 64 (T): C 176.700 176.700 175.483 1.217 RESID 64 (T): CA 63.553 63.553 60.589 2.964 RESID 64 (T): CB 69.964 69.964 68.562 1.402 RESID 64 (T): H 7.489 7.489 7.901 -0.412 RESID 65 (K): N 117.048 117.048 126.169 -9.121 RESID 65 (K): HA 3.834 3.834 4.079 -0.245 RESID 65 (K): C 176.900 176.900 176.897 0.003 RESID 65 (K): CA 57.080 57.080 56.786 0.294 RESID 65 (K): CB 30.114 30.114 30.046 0.068 RESID 65 (K): H 7.486 7.486 8.743 -1.257 RESID 66 (G): N 105.864 105.864 107.550 -1.686 RESID 66 (G): C 175.300 175.300 173.709 1.591 RESID 66 (G): CA 45.113 45.113 45.114 -0.001 RESID 66 (G): H 7.916 7.916 8.310 -0.394 RESID 67 (E): N 120.432 120.432 123.035 -2.603 RESID 67 (E): HA 4.199 4.199 4.238 -0.039 RESID 67 (E): C 175.900 175.900 174.959 0.941 RESID 67 (E): CA 56.148 56.148 55.477 0.671 RESID 67 (E): CB 30.096 30.096 29.889 0.207 RESID 67 (E): H 7.497 7.497 8.153 -0.656 RESID 68 (N): N 119.053 119.053 123.099 -4.046 RESID 68 (N): HA 4.684 4.684 4.626 0.058 RESID 68 (N): C 174.600 174.600 175.498 -0.898 RESID 68 (N): CA 53.020 53.020 53.874 -0.854 RESID 68 (N): CB 37.355 37.355 39.250 -1.895 RESID 68 (N): H 8.575 8.575 8.309 0.266 RESID 69 (G): N 110.097 110.097 112.276 -2.179 RESID 69 (G): C 171.800 171.800 173.136 -1.336 RESID 69 (G): CA 43.903 43.903 44.650 -0.747 RESID 69 (G): H 7.195 7.195 8.556 -1.361 RESID 70 (V): N 121.816 121.816 118.305 3.511 RESID 70 (V): HA 3.542 3.542 4.301 -0.759 RESID 70 (V): C 175.200 175.200 174.364 0.836 RESID 70 (V): CA 62.807 62.807 61.489 1.318 RESID 70 (V): CB 32.625 32.625 30.877 1.748 RESID 70 (V): H 9.166 9.166 8.290 0.876 RESID 71 (S): N 124.469 124.469 121.997 2.472 RESID 71 (S): HA 4.719 4.719 4.670 0.049 RESID 71 (S): C 174.700 174.700 175.254 -0.554 RESID 71 (S): CA 56.645 56.645 55.735 0.910 RESID 71 (S): CB 65.072 65.072 65.198 -0.126 RESID 71 (S): H 8.748 8.748 7.762 0.986 RESID 72 (F): N 123.011 123.011 119.119 3.892 RESID 72 (F): HA 3.637 3.637 4.441 -0.804 RESID 72 (F): C 176.800 176.800 176.798 0.002 RESID 72 (F): CA 61.722 61.722 61.670 0.051 RESID 72 (F): CB 38.009 38.009 38.931 -0.922 RESID 72 (F): H 9.167 9.167 8.699 0.468 RESID 73 (D): N 116.787 116.787 116.968 -0.181 RESID 73 (D): HA 3.941 3.941 4.629 -0.688 RESID 73 (D): C 178.900 178.900 178.162 0.738 RESID 73 (D): CA 57.564 57.564 56.928 0.636 RESID 73 (D): CB 40.400 40.400 41.450 -1.050 RESID 73 (D): H 8.256 8.256 7.983 0.273 RESID 74 (N): N 119.445 119.445 119.164 0.281 RESID 74 (N): HA 4.452 4.452 4.556 -0.104 RESID 74 (N): C 177.600 177.600 177.821 -0.221 RESID 74 (N): CA 55.282 55.282 55.724 -0.442 RESID 74 (N): CB 37.071 37.071 38.338 -1.267 RESID 74 (N): H 7.566 7.566 8.432 -0.866 RESID 75 (Y): N 125.730 125.730 120.915 4.815 RESID 75 (Y): HA 3.835 3.835 4.161 -0.326 RESID 75 (Y): C 176.200 176.200 177.600 -1.400 RESID 75 (Y): CA 62.040 62.040 62.345 -0.305 RESID 75 (Y): CB 38.956 38.956 38.688 0.268 RESID 75 (Y): H 8.566 8.566 8.596 -0.030 RESID 76 (V): N 119.563 119.563 118.087 1.476 RESID 76 (V): HA 2.514 2.514 3.557 -1.043 RESID 76 (V): C 177.100 177.100 178.204 -1.104 RESID 76 (V): CA 66.698 66.698 65.387 1.311 RESID 76 (V): CB 31.477 31.477 31.180 0.297 RESID 76 (V): H 8.183 8.183 7.610 0.573 RESID 77 (Q): N 116.604 116.604 119.052 -2.448 RESID 77 (Q): HA 3.666 3.666 4.024 -0.358 RESID 77 (Q): C 177.700 177.700 177.529 0.171 RESID 77 (Q): CA 58.942 58.942 58.661 0.281 RESID 77 (Q): CB 28.026 28.026 28.496 -0.470 RESID 77 (Q): H 7.252 7.252 8.318 -1.066 RESID 78 (Y): N 119.637 119.637 119.769 -0.132 RESID 78 (Y): HA 4.089 4.089 4.403 -0.314 RESID 78 (Y): C 177.300 177.300 177.074 0.226 RESID 78 (Y): CA 61.104 61.104 59.966 1.138 RESID 78 (Y): CB 38.676 38.676 39.541 -0.865 RESID 78 (Y): H 7.546 7.546 7.664 -0.118 RESID 79 (M): N 117.108 117.108 119.851 -2.743 RESID 79 (M): HA 3.733 3.733 3.729 0.004 RESID 79 (M): C 169.500 169.500 177.368 -7.868 RESID 79 (M): CA 55.881 55.881 58.172 -2.291 RESID 79 (M): CB 31.061 31.061 32.849 -1.788 RESID 79 (M): H 8.167 8.167 8.622 -0.455 RESID 80 (K): N 120.568 120.568 118.892 1.676 RESID 80 (K): HA 3.958 3.958 3.929 0.029 RESID 80 (K): C 178.100 178.100 177.470 0.630 RESID 80 (K): CA 58.844 58.844 58.937 -0.093 RESID 80 (K): CB 32.027 32.027 32.206 -0.180 RESID 80 (K): H 8.287 8.287 8.174 0.113 RESID 81 (E): N 119.434 119.434 118.061 1.373 RESID 81 (E): HA 3.987 3.987 4.146 -0.159 RESID 81 (E): C 178.400 178.400 178.683 -0.283 RESID 81 (E): CA 58.205 58.205 58.389 -0.184 RESID 81 (E): CB 29.297 29.297 30.024 -0.727 RESID 81 (E): H 7.466 7.466 7.717 -0.251 RESID 82 (K): N 119.075 119.075 117.931 1.144 RESID 82 (K): HA 3.944 3.944 4.504 -0.560 RESID 82 (K): CA 56.567 56.567 55.952 0.615 RESID 82 (K): CB 31.055 31.055 31.586 -0.531 RESID 82 (K): H 7.665 7.665 7.113 0.552 RESID 83 (N): N 118.984 118.984 119.163 -0.179 RESID 83 (N): HA 4.533 4.533 4.911 -0.378 RESID 83 (N): C 177.400 177.400 175.880 1.520 RESID 83 (N): CA 54.286 54.286 53.676 0.610 RESID 83 (N): CB 39.094 39.094 38.518 0.576 RESID 83 (N): H 7.873 7.873 7.917 -0.044 RESID 84 (D): N 121.016 121.016 119.544 1.472 RESID 84 (D): HA 4.482 4.482 4.426 0.056 RESID 84 (D): CA 54.956 54.956 55.610 -0.654 RESID 84 (D): CB 40.994 40.994 39.589 1.405 RESID 84 (D): H 7.934 7.934 7.805 0.129 RESID 85 (E): N 120.466 120.466 118.832 1.634 RESID 85 (E): HA 4.107 4.107 4.048 0.059 RESID 85 (E): CA 56.722 56.722 57.804 -1.083 RESID 85 (E): CB 30.231 30.231 29.461 0.770 RESID 85 (E): H 7.866 7.866 8.175 -0.309 RESID 86 (N): N 120.117 120.117 119.600 0.517 RESID 86 (N): HA 4.752 4.752 4.662 0.090 RESID 86 (N): CA 51.239 51.239 52.728 -1.489 RESID 86 (N): CB 38.680 38.680 38.586 0.094 RESID 86 (N): H 8.025 8.025 7.555 0.470 RESID 87 (P): HA 4.358 4.358 4.376 -0.018 RESID 87 (P): CA 62.726 62.726 63.285 -0.559 RESID 87 (P): CB 31.865 31.865 32.196 -0.331 RESID 88 (S): N 117.728 117.728 116.605 1.123 RESID 88 (S): CA 56.104 56.104 55.758 0.346 RESID 88 (S): CB 63.529 63.529 62.200 1.329 RESID 88 (S): H 8.127 8.127 9.032 -0.905 RESID 89 (P): HA 4.118 4.118 4.449 -0.331 RESID 89 (P): C 178.100 178.100 177.117 0.983 RESID 89 (P): CA 65.267 65.267 63.552 1.715 RESID 89 (P): CB 31.768 31.768 30.404 1.364 RESID 90 (E): N 118.598 118.598 123.260 -4.662 RESID 90 (E): HA 4.013 4.013 3.981 0.032 RESID 90 (E): C 178.500 178.500 178.379 0.121 RESID 90 (E): CA 59.204 59.204 59.248 -0.044 RESID 90 (E): CB 29.188 29.188 29.051 0.137 RESID 90 (E): H 8.457 8.457 8.680 -0.223 RESID 91 (Q): N 120.629 120.629 117.864 2.765 RESID 91 (Q): HA 4.060 4.060 4.269 -0.209 RESID 91 (Q): C 178.200 178.200 178.488 -0.288 RESID 91 (Q): CA 57.928 57.928 57.984 -0.056 RESID 91 (Q): CB 28.938 28.938 27.490 1.448 RESID 91 (Q): H 7.823 7.823 8.575 -0.752 RESID 92 (L): N 120.262 120.262 119.519 0.743 RESID 92 (L): HA 3.701 3.701 4.160 -0.459 RESID 92 (L): C 177.700 177.700 177.714 -0.014 RESID 92 (L): CA 57.184 57.184 57.247 -0.063 RESID 92 (L): CB 41.137 41.137 40.519 0.618 RESID 92 (L): H 7.962 7.962 8.071 -0.109 RESID 93 (N): N 117.378 117.378 117.220 0.158 RESID 93 (N): HA 4.401 4.401 4.528 -0.127 RESID 93 (N): C 177.600 177.600 177.404 0.196 RESID 93 (N): CA 56.630 56.630 55.754 0.876 RESID 93 (N): CB 38.732 38.732 37.936 0.796 RESID 93 (N): H 8.258 8.258 8.365 -0.107 RESID 94 (E): N 120.196 120.196 122.095 -1.899 RESID 94 (E): HA 4.032 4.032 4.238 -0.206 RESID 94 (E): C 178.800 178.800 178.933 -0.133 RESID 94 (E): CA 59.097 59.097 59.611 -0.514 RESID 94 (E): CB 29.446 29.446 29.567 -0.121 RESID 94 (E): H 7.732 7.732 8.288 -0.556 RESID 95 (I): N 120.690 120.690 120.146 0.544 RESID 95 (I): HA 3.746 3.746 3.903 -0.157 RESID 95 (I): C 178.500 178.500 176.905 1.595 RESID 95 (I): CA 64.361 64.361 62.890 1.471 RESID 95 (I): CB 38.351 38.351 37.836 0.515 RESID 95 (I): H 7.655 7.655 7.984 -0.329 RESID 96 (F): N 119.593 119.593 117.861 1.732 RESID 96 (F): HA 4.208 4.208 4.017 0.191 RESID 96 (F): C 177.500 177.500 177.359 0.141 RESID 96 (F): CA 58.841 58.841 60.961 -2.120 RESID 96 (F): CB 37.592 37.592 38.006 -0.414 RESID 96 (F): H 8.372 8.372 7.840 0.532 RESID 97 (S): N 113.979 113.979 113.891 0.088 RESID 97 (S): HA 4.131 4.131 4.192 -0.061 RESID 97 (S): C 175.900 175.900 175.613 0.287 RESID 97 (S): CA 61.348 61.348 60.539 0.809 RESID 97 (S): CB 63.133 63.133 63.024 0.109 RESID 97 (S): H 8.066 8.066 8.080 -0.014 RESID 98 (T): N 114.590 114.590 116.477 -1.887 RESID 98 (T): HA 4.218 4.218 4.269 -0.051 RESID 98 (T): C 176.000 176.000 176.600 -0.600 RESID 98 (T): CA 64.178 64.178 64.738 -0.560 RESID 98 (T): CB 69.359 69.359 69.460 -0.101 RESID 98 (T): H 7.558 7.558 7.709 -0.151 RESID 99 (I): N 119.971 119.971 122.166 -2.195 RESID 99 (I): HA 4.022 4.022 3.607 0.415 RESID 99 (I): C 176.200 176.200 176.765 -0.565 RESID 99 (I): CA 62.832 62.832 64.946 -2.114 RESID 99 (I): CB 38.723 38.723 37.712 1.011 RESID 99 (I): H 7.710 7.710 8.115 -0.405 RESID 100 (A): N 124.270 124.270 118.700 5.570 RESID 100 (A): HA 4.118 4.118 4.398 -0.280 RESID 100 (A): CA 52.661 52.661 49.979 2.682 RESID 100 (A): CB 18.923 18.923 18.078 0.846 RESID 100 (A): H 8.022 8.022 7.407 0.615 RESID 101 (A): N 121.274 121.274 122.320 -1.046 RESID 101 (A): HA 4.109 4.109 4.102 0.007 RESID 101 (A): CA 53.408 53.408 53.179 0.229 RESID 101 (A): CB 18.232 18.232 17.545 0.687 RESID 101 (A): H 7.453 7.453 7.395 0.058 RESID 102 (G): N 108.895 108.895 112.431 -3.536 RESID 102 (G): C 174.400 174.400 174.220 0.180 RESID 102 (G): CA 45.494 45.494 44.794 0.701 RESID 102 (G): H 8.505 8.505 8.501 0.004 RESID 103 (K): N 120.273 120.273 121.501 -1.228 RESID 103 (K): HA 4.492 4.492 4.635 -0.143 RESID 103 (K): C 176.400 176.400 175.634 0.766 RESID 103 (K): CA 55.928 55.928 54.795 1.133 RESID 103 (K): CB 33.927 33.927 33.823 0.104 RESID 103 (K): H 7.840 7.840 7.845 -0.005 RESID 104 (D): N 120.706 120.706 119.912 0.794 RESID 104 (D): HA 4.499 4.499 4.713 -0.214 RESID 104 (D): C 175.300 175.300 176.542 -1.242 RESID 104 (D): CA 54.989 54.989 55.383 -0.394 RESID 104 (D): CB 41.292 41.292 41.589 -0.297 RESID 104 (D): H 8.533 8.533 8.596 -0.063 RESID 105 (S): N 111.957 111.957 113.850 -1.893 RESID 105 (S): HA 4.798 4.798 4.932 -0.134 RESID 105 (S): C 174.400 174.400 173.007 1.393 RESID 105 (S): CA 57.085 57.085 57.364 -0.279 RESID 105 (S): CB 64.825 64.825 67.136 -2.311 RESID 105 (S): H 7.593 7.593 7.552 0.041 RESID 106 (I): N 117.998 117.998 118.969 -0.971 RESID 106 (I): HA 4.881 4.881 4.615 0.266 RESID 106 (I): CA 58.828 58.828 59.699 -0.871 RESID 106 (I): CB 41.368 41.368 41.611 -0.243 RESID 106 (I): H 8.603 8.603 8.092 0.511 RESID 107 (T): HA 4.861 4.861 4.658 0.203 RESID 107 (T): CA 59.889 59.889 59.082 0.807 RESID 107 (T): CB 72.297 72.297 71.970 0.327 RESID 108 (E): N 122.308 122.308 122.114 0.194 RESID 108 (E): HA 3.977 3.977 3.853 0.124 RESID 108 (E): CA 60.890 60.890 60.676 0.214 RESID 108 (E): CB 29.526 29.526 29.316 0.210 RESID 108 (E): H 9.466 9.466 9.090 0.376 RESID 109 (T): N 115.054 115.054 113.582 1.472 RESID 109 (T): HA 3.996 3.996 4.066 -0.070 RESID 109 (T): CA 66.447 66.447 65.396 1.051 RESID 109 (T): CB 68.440 68.440 68.411 0.029 RESID 109 (T): H 8.056 8.056 8.058 -0.002 RESID 110 (D): N 122.782 122.782 121.163 1.619 RESID 110 (D): HA 4.239 4.239 4.431 -0.192 RESID 110 (D): CA 57.660 57.660 56.469 1.190 RESID 110 (D): CB 41.009 41.009 41.102 -0.093 RESID 110 (D): H 7.724 7.724 7.844 -0.120 RESID 111 (M): N 118.815 118.815 119.093 -0.278 RESID 111 (M): HA 3.697 3.697 3.875 -0.178 RESID 111 (M): CA 60.349 60.349 59.746 0.603 RESID 111 (M): CB 34.330 34.330 33.002 1.328 RESID 111 (M): H 7.838 7.838 7.840 -0.002 RESID 112 (Q): N 119.936 119.936 118.244 1.692 RESID 112 (Q): HA 4.003 4.003 3.994 0.009 RESID 112 (Q): CA 58.941 58.941 58.512 0.429 RESID 112 (Q): CB 28.308 28.308 27.991 0.317 RESID 112 (Q): H 8.306 8.306 8.369 -0.063 RESID 113 (K): N 122.060 122.060 121.124 0.936 RESID 113 (K): HA 3.978 3.978 4.093 -0.115 RESID 113 (K): CA 58.991 58.991 58.094 0.897 RESID 113 (K): CB 32.169 32.169 32.047 0.121 RESID 113 (K): H 8.372 8.372 7.752 0.620 RESID 114 (A): N 119.673 119.673 121.703 -2.030 RESID 114 (A): HA 4.253 4.253 4.340 -0.087 RESID 114 (A): C 177.400 177.400 177.028 0.372 RESID 114 (A): CA 52.116 52.116 51.683 0.433 RESID 114 (A): CB 19.202 19.202 18.151 1.051 RESID 114 (A): H 7.403 7.403 7.576 -0.173 RESID 115 (G): N 131.200 131.200 107.577 23.623 RESID 115 (G): C 175.300 175.300 174.631 0.669 RESID 115 (G): CA 45.484 45.484 45.698 -0.214 RESID 115 (G): H 7.735 7.735 7.398 0.337 RESID 116 (M): N 118.811 118.811 118.722 0.089 RESID 116 (M): HA 4.225 4.225 4.562 -0.337 RESID 116 (M): C 175.600 175.600 176.574 -0.974 RESID 116 (M): CA 56.950 56.950 54.862 2.088 RESID 116 (M): CB 33.851 33.851 34.149 -0.298 RESID 116 (M): H 7.489 7.489 7.556 -0.067 RESID 117 (S): N 118.393 118.393 117.934 0.459 RESID 117 (S): HA 4.374 4.374 4.411 -0.037 RESID 117 (S): C 174.800 174.800 175.563 -0.763 RESID 117 (S): CA 56.930 56.930 59.022 -2.092 RESID 117 (S): CB 65.623 65.623 63.867 1.756 RESID 117 (S): H 8.537 8.537 8.716 -0.179 RESID 118 (A): N 124.185 124.185 130.598 -6.413 RESID 118 (A): HA 3.946 3.946 4.021 -0.075 RESID 118 (A): C 170.200 170.200 179.421 -9.221 RESID 118 (A): CA 55.627 55.627 55.072 0.555 RESID 118 (A): CB 17.964 17.964 18.675 -0.711 RESID 118 (A): H 8.824 8.824 8.960 -0.136 RESID 119 (E): N 117.484 117.484 117.366 0.118 RESID 119 (E): HA 3.954 3.954 4.075 -0.121 RESID 119 (E): C 169.700 169.700 178.537 -8.837 RESID 119 (E): CA 60.016 60.016 59.328 0.688 RESID 119 (E): CB 28.990 28.990 28.978 0.012 RESID 119 (E): H 8.747 8.747 8.895 -0.148 RESID 120 (Q): N 121.575 121.575 117.168 4.407 RESID 120 (Q): HA 3.932 3.932 4.374 -0.442 RESID 120 (Q): C 177.900 177.900 178.182 -0.282 RESID 120 (Q): CA 59.022 59.022 57.291 1.731 RESID 120 (Q): CB 28.870 28.870 29.555 -0.685 RESID 120 (Q): H 7.716 7.716 7.677 0.039 RESID 121 (I): N 120.829 120.829 121.413 -0.584 RESID 121 (I): HA 3.511 3.511 3.800 -0.289 RESID 121 (I): CA 65.948 65.948 64.608 1.340 RESID 121 (I): CB 38.026 38.026 37.125 0.901 RESID 121 (I): H 8.282 8.282 8.053 0.229 RESID 122 (E): N 119.183 119.183 117.999 1.184 RESID 122 (E): HA 3.760 3.760 4.131 -0.371 RESID 122 (E): C 178.900 178.900 177.928 0.972 RESID 122 (E): CA 59.188 59.188 58.433 0.755 RESID 122 (E): CB 28.963 28.963 29.509 -0.546 RESID 122 (E): H 8.192 8.192 8.001 0.191 RESID 123 (Y): N 120.766 120.766 119.015 1.751 RESID 123 (Y): HA 4.010 4.010 4.504 -0.494 RESID 123 (Y): C 177.700 177.700 176.883 0.817 RESID 123 (Y): CA 61.797 61.797 61.109 0.688 RESID 123 (Y): CB 37.919 37.919 39.889 -1.970 RESID 123 (Y): H 7.637 7.637 7.761 -0.124 RESID 124 (V): N 122.269 122.269 119.533 2.736 RESID 124 (V): HA 3.139 3.139 3.355 -0.216 RESID 124 (V): C 170.900 170.900 177.614 -6.714 RESID 124 (V): CA 67.172 67.172 66.667 0.505 RESID 124 (V): CB 31.308 31.308 31.799 -0.491 RESID 124 (V): H 7.976 7.976 8.383 -0.407 RESID 125 (K): N 117.140 117.140 119.965 -2.825 RESID 125 (K): HA 3.189 3.189 4.275 -1.086 RESID 125 (K): CA 58.878 58.878 57.737 1.141 RESID 125 (K): CB 32.179 32.179 31.606 0.573 RESID 125 (K): H 7.967 7.967 7.926 0.041 RESID 126 (A): N 118.076 118.076 122.007 -3.931 RESID 126 (A): HA 4.174 4.174 4.118 0.056 RESID 126 (A): C 178.500 178.500 177.938 0.562 RESID 126 (A): CA 52.910 52.910 54.842 -1.931 RESID 126 (A): CB 19.425 19.425 18.730 0.695 RESID 126 (A): H 7.386 7.386 7.757 -0.371 RESID 127 (N): N 114.608 114.608 112.691 1.917 RESID 127 (N): HA 4.647 4.647 5.215 -0.568 RESID 127 (N): C 173.900 173.900 175.261 -1.361 RESID 127 (N): CA 54.749 54.749 53.326 1.423 RESID 127 (N): CB 41.696 41.696 42.975 -1.279 RESID 127 (N): H 7.276 7.276 7.961 -0.685 RESID 128 (L): N 122.909 122.909 117.240 5.669 RESID 128 (L): HA 4.529 4.529 4.382 0.147 RESID 128 (L): CA 53.867 53.867 54.746 -0.879 RESID 128 (L): CB 41.539 41.539 42.548 -1.009 RESID 128 (L): H 7.985 7.985 7.971 0.014 RESID 129 (P): HA 4.448 4.448 4.372 0.076 RESID 129 (P): C 177.500 177.500 175.345 2.155 RESID 129 (P): CA 62.193 62.193 63.087 -0.894 RESID 129 (P): CB 32.142 32.142 30.733 1.409 RESID 130 (Q): N 122.257 122.257 121.524 0.733 RESID 130 (Q): HA 4.110 4.110 4.326 -0.216 RESID 130 (Q): CA 56.201 56.201 55.337 0.864 RESID 130 (Q): CB 30.013 30.013 31.814 -1.801 RESID 130 (Q): H 8.493 8.493 7.324 1.169 RESID 131 (K): N 125.905 125.905 119.929 5.976 RESID 131 (K): HA 4.181 4.181 4.582 -0.401 RESID 131 (K): C 176.400 176.400 176.427 -0.027 RESID 131 (K): CA 56.137 56.137 55.276 0.861 RESID 131 (K): CB 35.078 35.078 33.447 1.631 RESID 131 (K): H 8.180 8.180 8.630 -0.450 RESID 132 (G): N 123.073 123.073 113.627 9.446 RESID 132 (G): H 8.071 8.071 8.658 -0.587 RESID 133 (D): CA 54.013 54.013 52.879 1.134 RESID 133 (D): CB 40.622 40.622 42.870 -2.248 RESID 134 (G): N 108.689 108.689 110.989 -2.300 RESID 134 (G): CA 45.194 45.194 45.626 -0.432 RESID 134 (G): H 7.729 7.729 8.108 -0.379 RESID 135 (Y): HA 4.723 4.723 4.725 -0.002 RESID 135 (Y): C 175.300 175.300 176.400 -1.100 RESID 135 (Y): CA 58.138 58.138 56.215 1.923 RESID 135 (Y): CB 40.943 40.943 39.326 1.617 RESID 136 (D): N 122.768 122.768 120.427 2.341 RESID 136 (D): HA 4.547 4.547 4.438 0.109 RESID 136 (D): C 175.100 175.100 177.069 -1.969 RESID 136 (D): CA 52.882 52.882 55.265 -2.383 RESID 136 (D): CB 41.308 41.308 39.868 1.440 RESID 136 (D): H 8.737 8.737 8.908 -0.171 RESID 137 (Y): N 124.052 124.052 128.180 -4.128 RESID 137 (Y): HA 4.218 4.218 4.433 -0.215 RESID 137 (Y): C 176.000 176.000 175.248 0.752 RESID 137 (Y): CA 58.786 58.786 59.815 -1.029 RESID 137 (Y): CB 38.481 38.481 38.729 -0.248 RESID 137 (Y): H 7.526 7.526 8.105 -0.579 RESID 138 (A): N 124.484 124.484 121.141 3.343 RESID 138 (A): HA 3.867 3.867 3.991 -0.124 RESID 138 (A): CA 54.520 54.520 53.437 1.083 RESID 138 (A): CB 18.142 18.142 17.643 0.499 RESID 138 (A): H 7.839 7.839 8.328 -0.489 RESID 139 (A): N 119.418 119.418 123.802 -4.384 RESID 139 (A): HA 4.070 4.070 4.113 -0.043 RESID 139 (A): CA 53.304 53.304 54.807 -1.503 RESID 139 (A): CB 18.856 18.856 18.419 0.437 RESID 139 (A): H 7.632 7.632 7.925 -0.293 RESID 140 (W): N 119.411 119.411 120.778 -1.367 RESID 140 (W): HA 4.443 4.443 4.235 0.208 RESID 140 (W): C 169.900 169.900 178.486 -8.586 RESID 140 (W): CA 58.403 58.403 60.992 -2.589 RESID 140 (W): CB 30.053 30.053 29.582 0.471 RESID 140 (W): H 7.618 7.618 7.654 -0.036 RESID 141 (V): N 119.003 119.003 113.362 5.641 RESID 141 (V): HA 3.788 3.788 3.466 0.322 RESID 141 (V): C 177.600 177.600 176.392 1.208 RESID 141 (V): CA 62.843 62.843 64.613 -1.770 RESID 141 (V): CB 32.438 32.438 31.595 0.843 RESID 141 (V): H 7.715 7.715 7.186 0.529 RESID 142 (K): N 123.396 123.396 117.369 6.027 RESID 142 (K): HA 4.183 4.183 4.214 -0.031 RESID 142 (K): CA 56.610 56.610 56.870 -0.260 RESID 142 (K): CB 32.952 32.952 33.056 -0.104 RESID 142 (K): H 7.655 7.655 7.679 -0.024 RESID 143 (T): N 114.838 114.838 113.153 1.685 RESID 143 (T): HA 4.262 4.262 4.369 -0.107 RESID 143 (T): CA 61.601 61.601 60.965 0.636 RESID 143 (T): CB 69.843 69.843 70.296 -0.453 RESID 143 (T): H 7.904 7.904 7.445 0.459 N HA C CA CB H RESID 2 (S): ----- ----- 3.582 -2.398 ----- ----- RESID 3 (S): 2.473 ----- 0.012 -4.121 0.474 -1.050 RESID 4 (S): -3.436 -0.195 -0.343 0.148 -0.501 0.061 RESID 5 (G): 2.075 ----- 2.029 0.570 ----- -0.307 RESID 6 (V): -0.019 0.005 ----- -0.137 0.920 0.158 RESID 7 (T): 0.432 -0.248 ----- 1.311 -1.021 0.132 RESID 8 (A): -1.105 -0.204 ----- 0.036 -0.977 0.033 RESID 9 (E): 0.655 -0.036 -9.673 0.349 -0.006 0.251 RESID 10 (Q): 2.401 -0.450 -0.495 -0.730 0.228 0.021 RESID 11 (M): 1.558 -0.457 0.753 -0.059 -0.888 0.135 RESID 12 (Q): 0.888 -0.123 0.362 0.655 -1.457 -0.125 RESID 13 (E): 1.453 -0.145 -8.783 1.120 -0.781 -0.484 RESID 14 (F): -0.693 0.683 1.599 -2.430 -1.192 -0.260 RESID 15 (K): 2.480 2.466 0.120 1.151 0.740 1.153 RESID 16 (Q): -0.879 0.166 -8.646 0.296 0.244 0.769 RESID 17 (S): -0.594 0.089 -1.700 -0.890 -0.191 -0.022 RESID 18 (F): 5.789 -1.083 -0.181 4.061 2.587 1.027 RESID 19 (D): -5.449 -0.155 1.041 -0.472 -0.195 0.626 RESID 20 (A): 1.186 -0.184 -9.602 0.126 -0.883 -0.364 RESID 21 (F): -1.259 -0.402 -1.000 0.192 -1.037 -0.747 RESID 22 (D): 1.904 -0.455 0.778 -1.574 -4.780 -0.930 RESID 23 (G): 1.132 ----- -0.245 2.147 ----- -1.162 RESID 24 (N): -5.424 -0.191 -0.295 -2.699 -3.104 -1.102 RESID 25 (H): -2.915 -0.223 -0.974 -1.628 -2.248 -1.611 RESID 26 (D): -1.283 0.171 ----- -2.295 -0.411 -0.044 RESID 27 (G): 6.875 ----- -0.206 1.165 ----- 2.059 RESID 28 (I): 1.096 0.448 2.906 0.723 2.021 0.970 RESID 29 (L): 5.083 0.787 1.101 -0.544 -4.501 0.331 RESID 30 (D): 3.308 -0.162 -2.066 -0.580 -2.744 0.330 RESID 31 (K): -7.232 -0.366 -8.362 1.364 0.583 -0.390 RESID 32 (L): 1.147 0.260 -0.835 -0.682 -0.535 -0.704 RESID 33 (E): 6.133 0.019 ----- 0.406 1.970 0.874 RESID 34 (F): -3.081 -0.054 -0.831 -0.257 -2.300 0.711 RESID 35 (R): 2.991 -0.205 0.964 0.044 -0.077 -0.972 RESID 36 (S): -0.438 -0.230 ----- 0.543 -0.518 0.167 RESID 37 (C): 1.415 -1.523 ----- -2.491 -1.503 -0.939 RESID 38 (L): -0.214 -0.101 -8.393 0.809 0.179 -0.173 RESID 39 (S): -0.493 -0.378 1.125 0.700 -0.316 0.868 RESID 40 (S): 1.952 -0.157 -0.303 1.168 -0.233 -0.174 RESID 41 (M): -1.644 -0.172 -0.013 0.062 0.545 -0.428 RESID 42 (G): 0.283 ----- 0.495 0.675 ----- -0.019 RESID 43 (L): -1.701 -0.239 -0.364 -0.875 0.211 -0.243 RESID 44 (I): -0.802 -0.080 0.024 -1.327 1.080 -0.841 RESID 45 (D): -2.368 -0.397 -0.615 2.206 -4.193 0.242 RESID 46 (I): 0.113 -0.386 -0.738 0.262 2.878 -0.519 RESID 47 (D): -0.889 0.261 -0.690 -2.809 0.731 0.135 RESID 48 (F): 1.563 -0.140 0.878 1.201 1.260 0.055 RESID 49 (T): -6.907 -0.198 -0.178 -1.672 1.469 -0.242 RESID 50 (G): -4.851 ----- ----- 0.226 ----- -1.730 RESID 51 (G): 1.234 ----- ----- 0.356 ----- -0.415 RESID 52 (E): 0.010 -0.071 -1.811 -3.107 1.384 0.179 RESID 53 (D): 5.325 0.277 -1.181 -3.258 1.369 0.100 RESID 54 (A): 4.361 -0.110 -8.962 0.526 0.072 0.321 RESID 55 (Q): 0.170 0.054 0.699 0.184 -0.147 -0.291 RESID 56 (Y): -1.643 0.131 -0.536 -0.562 -0.765 0.386 RESID 57 (D): 0.134 -0.621 -0.212 -0.326 -0.881 0.549 RESID 58 (A): -2.485 -0.062 -9.595 -0.157 -0.491 -0.762 RESID 59 (I): 1.522 0.128 0.359 0.117 1.095 0.102 RESID 60 (Y): -0.513 -0.171 0.779 0.706 -0.493 -0.091 RESID 61 (N): 1.103 -0.293 -0.478 -0.475 -0.289 -0.203 RESID 62 (N): 1.554 -0.143 ----- 0.369 -0.181 0.295 RESID 63 (V): 5.342 -0.424 ----- 1.388 -0.332 0.659 RESID 64 (T): -6.300 -0.843 1.217 2.964 1.402 -0.412 RESID 65 (K): -9.121 -0.245 0.003 0.294 0.068 -1.257 RESID 66 (G): -1.686 ----- 1.591 -0.001 ----- -0.394 RESID 67 (E): -2.603 -0.039 0.941 0.671 0.207 -0.656 RESID 68 (N): -4.046 0.058 -0.898 -0.854 -1.895 0.266 RESID 69 (G): -2.179 ----- -1.336 -0.747 ----- -1.361 RESID 70 (V): 3.511 -0.759 0.836 1.318 1.748 0.876 RESID 71 (S): 2.472 0.049 -0.554 0.910 -0.126 0.986 RESID 72 (F): 3.892 -0.804 0.002 0.051 -0.922 0.468 RESID 73 (D): -0.181 -0.688 0.738 0.636 -1.050 0.273 RESID 74 (N): 0.281 -0.104 -0.221 -0.442 -1.267 -0.866 RESID 75 (Y): 4.815 -0.326 -1.400 -0.305 0.268 -0.030 RESID 76 (V): 1.476 -1.043 -1.104 1.311 0.297 0.573 RESID 77 (Q): -2.448 -0.358 0.171 0.281 -0.470 -1.066 RESID 78 (Y): -0.132 -0.314 0.226 1.138 -0.865 -0.118 RESID 79 (M): -2.743 0.004 -7.868 -2.291 -1.788 -0.455 RESID 80 (K): 1.676 0.029 0.630 -0.093 -0.180 0.113 RESID 81 (E): 1.373 -0.159 -0.283 -0.184 -0.727 -0.251 RESID 82 (K): 1.144 -0.560 ----- 0.615 -0.531 0.552 RESID 83 (N): -0.179 -0.378 1.520 0.610 0.576 -0.044 RESID 84 (D): 1.472 0.056 ----- -0.654 1.405 0.129 RESID 85 (E): 1.634 0.059 ----- -1.083 0.770 -0.309 RESID 86 (N): 0.517 0.090 ----- -1.489 0.094 0.470 RESID 87 (P): ----- -0.018 ----- -0.559 -0.331 ----- RESID 88 (S): 1.123 ----- ----- 0.346 1.329 -0.905 RESID 89 (P): ----- -0.331 0.983 1.715 1.364 ----- RESID 90 (E): -4.662 0.032 0.121 -0.044 0.137 -0.223 RESID 91 (Q): 2.765 -0.209 -0.288 -0.056 1.448 -0.752 RESID 92 (L): 0.743 -0.459 -0.014 -0.063 0.618 -0.109 RESID 93 (N): 0.158 -0.127 0.196 0.876 0.796 -0.107 RESID 94 (E): -1.899 -0.206 -0.133 -0.514 -0.121 -0.556 RESID 95 (I): 0.544 -0.157 1.595 1.471 0.515 -0.329 RESID 96 (F): 1.732 0.191 0.141 -2.120 -0.414 0.532 RESID 97 (S): 0.088 -0.061 0.287 0.809 0.109 -0.014 RESID 98 (T): -1.887 -0.051 -0.600 -0.560 -0.101 -0.151 RESID 99 (I): -2.195 0.415 -0.565 -2.114 1.011 -0.405 RESID 100 (A): 5.570 -0.280 ----- 2.682 0.846 0.615 RESID 101 (A): -1.046 0.007 ----- 0.229 0.687 0.058 RESID 102 (G): -3.536 ----- 0.180 0.701 ----- 0.004 RESID 103 (K): -1.228 -0.143 0.766 1.133 0.104 -0.005 RESID 104 (D): 0.794 -0.214 -1.242 -0.394 -0.297 -0.063 RESID 105 (S): -1.893 -0.134 1.393 -0.279 -2.311 0.041 RESID 106 (I): -0.971 0.266 ----- -0.871 -0.243 0.511 RESID 107 (T): ----- 0.203 ----- 0.807 0.327 ----- RESID 108 (E): 0.194 0.124 ----- 0.214 0.210 0.376 RESID 109 (T): 1.472 -0.070 ----- 1.051 0.029 -0.002 RESID 110 (D): 1.619 -0.192 ----- 1.190 -0.093 -0.120 RESID 111 (M): -0.278 -0.178 ----- 0.603 1.328 -0.002 RESID 112 (Q): 1.692 0.009 ----- 0.429 0.317 -0.063 RESID 113 (K): 0.936 -0.115 ----- 0.897 0.121 0.620 RESID 114 (A): -2.030 -0.087 0.372 0.433 1.051 -0.173 RESID 115 (G): 23.623 ----- 0.669 -0.214 ----- 0.337 RESID 116 (M): 0.089 -0.337 -0.974 2.088 -0.298 -0.067 RESID 117 (S): 0.459 -0.037 -0.763 -2.092 1.756 -0.179 RESID 118 (A): -6.413 -0.075 -9.221 0.555 -0.711 -0.136 RESID 119 (E): 0.118 -0.121 -8.837 0.688 0.012 -0.148 RESID 120 (Q): 4.407 -0.442 -0.282 1.731 -0.685 0.039 RESID 121 (I): -0.584 -0.289 ----- 1.340 0.901 0.229 RESID 122 (E): 1.184 -0.371 0.972 0.755 -0.546 0.191 RESID 123 (Y): 1.751 -0.494 0.817 0.688 -1.970 -0.124 RESID 124 (V): 2.736 -0.216 -6.714 0.505 -0.491 -0.407 RESID 125 (K): -2.825 -1.086 ----- 1.141 0.573 0.041 RESID 126 (A): -3.931 0.056 0.562 -1.931 0.695 -0.371 RESID 127 (N): 1.917 -0.568 -1.361 1.423 -1.279 -0.685 RESID 128 (L): 5.669 0.147 ----- -0.879 -1.009 0.014 RESID 129 (P): ----- 0.076 2.155 -0.894 1.409 ----- RESID 130 (Q): 0.733 -0.216 ----- 0.864 -1.801 1.169 RESID 131 (K): 5.976 -0.401 -0.027 0.861 1.631 -0.450 RESID 132 (G): 9.446 ----- ----- ----- ----- -0.587 RESID 133 (D): ----- ----- ----- 1.134 -2.248 ----- RESID 134 (G): -2.300 ----- ----- -0.432 ----- -0.379 RESID 135 (Y): ----- -0.002 -1.100 1.923 1.617 ----- RESID 136 (D): 2.341 0.109 -1.969 -2.383 1.440 -0.171 RESID 137 (Y): -4.128 -0.215 0.752 -1.029 -0.248 -0.579 RESID 138 (A): 3.343 -0.124 ----- 1.083 0.499 -0.489 RESID 139 (A): -4.384 -0.043 ----- -1.503 0.437 -0.293 RESID 140 (W): -1.367 0.208 -8.586 -2.589 0.471 -0.036 RESID 141 (V): 5.641 0.322 1.208 -1.770 0.843 0.529 RESID 142 (K): 6.027 -0.031 ----- -0.260 -0.104 -0.024 RESID 143 (T): 1.685 -0.107 ----- 0.636 -0.453 0.459 DATA CS_STAT_INFO N RMS: 3.680 ppm Count: 135 Average Difference: -0.448 +/- 3.667 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 145 Average Difference: 0.104 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 3.237 ppm Count: 104 Average Difference: 1.000 +/- 3.093 ppm DATA CS_STAT_INFO CA RMS: 1.310 ppm Count: 141 Average Difference: -0.006 +/- 1.315 ppm DATA CS_STAT_INFO CB RMS: 1.273 ppm Count: 129 Average Difference: 0.095 +/- 1.274 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 135 Average Difference: 0.070 +/- 0.578 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 175.521 3.379 RESID 2 (S): CA 57.200 57.200 60.468 -3.268 RESID 3 (S): N 121.400 121.400 118.406 2.994 RESID 3 (S): C 174.700 174.700 173.186 1.514 RESID 3 (S): CA 54.500 54.500 57.437 -2.937 RESID 3 (S): CB 63.800 63.800 62.683 1.117 RESID 3 (S): H 7.600 7.600 8.140 -0.540 RESID 4 (S): N 118.232 118.232 122.787 -4.555 RESID 4 (S): HA 4.352 4.352 4.480 -0.128 RESID 4 (S): C 175.000 175.000 174.405 0.595 RESID 4 (S): CA 58.739 58.739 58.901 -0.162 RESID 4 (S): CB 63.735 63.735 63.601 0.134 RESID 4 (S): H 8.245 8.245 8.242 0.003 RESID 5 (G): N 111.015 111.015 114.612 -3.597 RESID 5 (G): C 175.900 175.900 172.551 3.349 RESID 5 (G): CA 45.178 45.178 44.889 0.290 RESID 5 (G): H 8.282 8.282 8.316 -0.034 RESID 6 (V): N 119.582 119.582 118.416 1.166 RESID 6 (V): HA 4.336 4.336 4.455 -0.119 RESID 6 (V): CA 61.360 61.360 60.132 1.228 RESID 6 (V): CB 33.324 33.324 33.384 -0.060 RESID 6 (V): H 7.829 7.829 7.766 0.063 RESID 7 (T): N 118.152 118.152 118.213 -0.061 RESID 7 (T): HA 4.319 4.319 4.627 -0.308 RESID 7 (T): CA 61.162 61.162 60.074 1.089 RESID 7 (T): CB 71.098 71.098 70.790 0.308 RESID 7 (T): H 8.366 8.366 8.270 0.096 RESID 8 (A): N 124.443 124.443 126.021 -1.578 RESID 8 (A): HA 4.013 4.013 4.265 -0.252 RESID 8 (A): CA 55.321 55.321 54.977 0.343 RESID 8 (A): CB 17.954 17.954 18.921 -0.967 RESID 8 (A): H 8.796 8.796 8.770 0.026 RESID 9 (E): N 118.606 118.606 117.970 0.636 RESID 9 (E): HA 3.922 3.922 3.995 -0.073 RESID 9 (E): C 169.300 169.300 178.964 -9.664 RESID 9 (E): CA 60.093 60.093 59.583 0.510 RESID 9 (E): CB 28.933 28.933 29.049 -0.116 RESID 9 (E): H 8.646 8.646 8.516 0.130 RESID 10 (Q): N 121.225 121.225 119.460 1.765 RESID 10 (Q): HA 3.693 3.693 4.144 -0.451 RESID 10 (Q): C 177.800 177.800 178.304 -0.504 RESID 10 (Q): CA 58.328 58.328 59.080 -0.752 RESID 10 (Q): CB 28.672 28.672 28.492 0.180 RESID 10 (Q): H 7.685 7.685 7.584 0.101 RESID 11 (M): N 118.608 118.608 116.233 2.375 RESID 11 (M): HA 4.312 4.312 4.664 -0.352 RESID 11 (M): C 178.800 178.800 177.414 1.386 RESID 11 (M): CA 57.764 57.764 57.855 -0.091 RESID 11 (M): CB 30.911 30.911 32.428 -1.517 RESID 11 (M): H 8.346 8.346 8.125 0.221 RESID 12 (Q): N 118.886 118.886 116.463 2.423 RESID 12 (Q): HA 4.054 4.054 4.260 -0.206 RESID 12 (Q): C 178.500 178.500 177.779 0.721 RESID 12 (Q): CA 58.776 58.776 58.011 0.765 RESID 12 (Q): CB 28.168 28.168 29.451 -1.282 RESID 12 (Q): H 7.737 7.737 7.682 0.055 RESID 13 (E): N 121.503 121.503 121.528 -0.025 RESID 13 (E): HA 4.057 4.057 4.134 -0.077 RESID 13 (E): C 170.100 170.100 178.736 -8.636 RESID 13 (E): CA 59.477 59.477 58.544 0.933 RESID 13 (E): CB 29.118 29.118 29.444 -0.326 RESID 13 (E): H 7.614 7.614 8.089 -0.475 RESID 14 (F): N 119.656 119.656 119.879 -0.223 RESID 14 (F): HA 5.120 5.120 4.606 0.514 RESID 14 (F): C 178.400 178.400 177.013 1.387 RESID 14 (F): CA 57.878 57.878 59.856 -1.978 RESID 14 (F): CB 37.830 37.830 39.059 -1.228 RESID 14 (F): H 8.661 8.661 8.845 -0.184 RESID 15 (K): N 121.752 121.752 119.643 2.109 RESID 15 (K): HA 4.030 4.030 1.642 2.388 RESID 15 (K): C 177.600 177.600 177.759 -0.159 RESID 15 (K): CA 59.095 59.095 58.321 0.774 RESID 15 (K): CB 32.008 32.008 31.212 0.796 RESID 15 (K): H 8.620 8.620 7.326 1.294 RESID 16 (Q): N 117.648 117.648 118.432 -0.784 RESID 16 (Q): HA 4.132 4.132 3.897 0.235 RESID 16 (Q): C 169.500 169.500 178.583 -9.083 RESID 16 (Q): CA 59.172 59.172 58.894 0.278 RESID 16 (Q): CB 28.548 28.548 28.404 0.144 RESID 16 (Q): H 7.994 7.994 7.302 0.692 RESID 17 (S): N 115.990 115.990 116.644 -0.654 RESID 17 (S): HA 4.353 4.353 4.316 0.037 RESID 17 (S): C 175.100 175.100 176.791 -1.691 RESID 17 (S): CA 61.404 61.404 62.091 -0.687 RESID 17 (S): CB 62.851 62.851 63.021 -0.170 RESID 17 (S): H 8.238 8.238 8.373 -0.135 RESID 18 (F): N 124.236 124.236 119.493 4.743 RESID 18 (F): HA 3.626 3.626 4.851 -1.225 RESID 18 (F): C 177.400 177.400 177.524 -0.124 RESID 18 (F): CA 62.408 62.408 58.505 3.903 RESID 18 (F): CB 40.164 40.164 37.624 2.540 RESID 18 (F): H 8.605 8.605 7.724 0.881 RESID 19 (D): N 116.393 116.393 122.984 -6.591 RESID 19 (D): HA 4.297 4.297 4.678 -0.381 RESID 19 (D): C 178.900 178.900 178.146 0.754 RESID 19 (D): CA 57.151 57.151 57.891 -0.740 RESID 19 (D): CB 40.100 40.100 40.352 -0.252 RESID 19 (D): H 8.539 8.539 8.236 0.303 RESID 20 (A): N 121.291 121.291 120.511 0.780 RESID 20 (A): HA 3.865 3.865 4.008 -0.143 RESID 20 (A): C 169.300 169.300 178.636 -9.336 RESID 20 (A): CA 54.443 54.443 54.350 0.093 RESID 20 (A): CB 17.830 17.830 18.603 -0.773 RESID 20 (A): H 7.600 7.600 7.964 -0.364 RESID 21 (F): N 114.007 114.007 115.500 -1.493 RESID 21 (F): HA 4.287 4.287 4.596 -0.309 RESID 21 (F): C 175.000 175.000 176.106 -1.106 RESID 21 (F): CA 59.469 59.469 59.964 -0.495 RESID 21 (F): CB 39.508 39.508 40.686 -1.178 RESID 21 (F): H 7.308 7.308 7.879 -0.571 RESID 22 (D): N 122.514 122.514 120.550 1.964 RESID 22 (D): HA 4.402 4.402 4.805 -0.403 RESID 22 (D): C 177.500 177.500 176.888 0.612 RESID 22 (D): CA 52.146 52.146 54.557 -2.411 RESID 22 (D): CB 38.170 38.170 42.781 -4.611 RESID 22 (D): H 7.356 7.356 8.678 -1.322 RESID 23 (G): N 111.760 111.760 112.454 -0.694 RESID 23 (G): C 174.300 174.300 175.774 -1.474 RESID 23 (G): CA 47.327 47.327 45.300 2.027 RESID 23 (G): H 7.578 7.578 8.913 -1.335 RESID 24 (N): N 113.459 113.459 120.046 -6.587 RESID 24 (N): HA 4.578 4.578 4.573 0.005 RESID 24 (N): C 175.100 175.100 175.330 -0.230 RESID 24 (N): CA 50.900 50.900 54.359 -3.459 RESID 24 (N): CB 36.737 36.737 39.039 -2.302 RESID 24 (N): H 7.506 7.506 8.605 -1.099 RESID 25 (H): N 115.226 115.226 113.517 1.709 RESID 25 (H): HA 4.194 4.194 4.435 -0.241 RESID 25 (H): C 174.100 174.100 174.540 -0.440 RESID 25 (H): CA 56.193 56.193 57.101 -0.908 RESID 25 (H): CB 26.312 26.312 26.526 -0.214 RESID 25 (H): H 7.567 7.567 8.765 -1.198 RESID 26 (D): N 118.449 118.449 120.302 -1.853 RESID 26 (D): HA 4.650 4.650 4.385 0.265 RESID 26 (D): CA 53.145 53.145 55.799 -2.654 RESID 26 (D): CB 40.831 40.831 41.321 -0.490 RESID 26 (D): H 8.209 8.209 7.974 0.235 RESID 27 (G): N 113.412 113.412 104.329 9.083 RESID 27 (G): C 172.600 172.600 171.981 0.619 RESID 27 (G): CA 45.746 45.746 44.718 1.028 RESID 27 (G): H 10.418 10.418 8.408 2.010 RESID 28 (I): N 117.354 117.354 113.903 3.451 RESID 28 (I): HA 4.773 4.773 4.410 0.363 RESID 28 (I): C 175.500 175.500 172.584 2.916 RESID 28 (I): CA 58.674 58.674 58.293 0.381 RESID 28 (I): CB 42.992 42.992 41.390 1.602 RESID 28 (I): H 7.656 7.656 6.756 0.900 RESID 29 (L): N 126.371 126.371 120.133 6.238 RESID 29 (L): HA 5.405 5.405 4.827 0.578 RESID 29 (L): C 176.000 176.000 174.895 1.105 RESID 29 (L): CA 52.435 52.435 52.616 -0.181 RESID 29 (L): CB 41.776 41.776 46.498 -4.722 RESID 29 (L): H 8.920 8.920 8.390 0.530 RESID 30 (D): N 125.973 125.973 123.307 2.666 RESID 30 (D): HA 4.658 4.658 4.706 -0.048 RESID 30 (D): C 174.700 174.700 176.667 -1.967 RESID 30 (D): CA 52.633 52.633 53.373 -0.740 RESID 30 (D): CB 40.606 40.606 43.221 -2.615 RESID 30 (D): H 9.230 9.230 8.217 1.013 RESID 31 (K): N 116.128 116.128 122.784 -6.656 RESID 31 (K): HA 3.583 3.583 4.040 -0.457 RESID 31 (K): C 170.100 170.100 178.395 -8.295 RESID 31 (K): CA 60.769 60.769 59.331 1.438 RESID 31 (K): CB 33.070 33.070 32.414 0.656 RESID 31 (K): H 8.140 8.140 8.571 -0.431 RESID 32 (L): N 120.781 120.781 118.409 2.372 RESID 32 (L): HA 4.126 4.126 3.841 0.285 RESID 32 (L): C 177.500 177.500 179.038 -1.538 RESID 32 (L): CA 57.668 57.668 57.843 -0.174 RESID 32 (L): CB 41.405 41.405 41.769 -0.364 RESID 32 (L): H 8.005 8.005 8.689 -0.684 RESID 33 (E): N 124.356 124.356 118.231 6.125 RESID 33 (E): HA 4.113 4.113 4.194 -0.081 RESID 33 (E): CA 59.037 59.037 58.322 0.715 RESID 33 (E): CB 31.189 31.189 29.240 1.949 RESID 33 (E): H 8.790 8.790 7.885 0.905 RESID 34 (F): N 118.327 118.327 121.781 -3.454 RESID 34 (F): HA 4.300 4.300 4.231 0.069 RESID 34 (F): C 176.500 176.500 177.036 -0.536 RESID 34 (F): CA 59.766 59.766 60.219 -0.453 RESID 34 (F): CB 36.975 36.975 39.110 -2.135 RESID 34 (F): H 9.487 9.487 8.578 0.909 RESID 35 (R): N 121.806 121.806 120.205 1.601 RESID 35 (R): HA 3.118 3.118 4.176 -1.058 RESID 35 (R): C 178.700 178.700 178.230 0.470 RESID 35 (R): CA 59.739 59.739 59.544 0.195 RESID 35 (R): CB 29.600 29.600 29.291 0.309 RESID 35 (R): H 7.099 7.099 8.302 -1.203 RESID 36 (S): N 115.789 115.789 115.982 -0.193 RESID 36 (S): HA 3.957 3.957 4.113 -0.156 RESID 36 (S): CA 61.673 61.673 61.904 -0.231 RESID 36 (S): CB 62.650 62.650 62.796 -0.146 RESID 36 (S): H 7.690 7.690 7.415 0.275 RESID 37 (C): N 123.683 123.683 121.507 2.176 RESID 37 (C): HA 2.067 2.067 2.217 -0.150 RESID 37 (C): CA 61.148 61.148 63.405 -2.257 RESID 37 (C): CB 26.027 26.027 27.025 -0.998 RESID 37 (C): H 7.528 7.528 8.217 -0.689 RESID 38 (L): N 117.642 117.642 119.102 -1.460 RESID 38 (L): HA 3.701 3.701 3.851 -0.150 RESID 38 (L): C 170.300 170.300 178.570 -8.270 RESID 38 (L): CA 58.198 58.198 57.563 0.635 RESID 38 (L): CB 41.143 41.143 41.161 -0.018 RESID 38 (L): H 7.901 7.901 7.815 0.086 RESID 39 (S): N 115.268 115.268 116.442 -1.174 RESID 39 (S): HA 4.118 4.118 4.583 -0.465 RESID 39 (S): C 178.300 178.300 177.722 0.578 RESID 39 (S): CA 61.488 61.488 61.500 -0.012 RESID 39 (S): CB 62.551 62.551 62.799 -0.248 RESID 39 (S): H 8.344 8.344 8.326 0.018 RESID 40 (S): N 119.842 119.842 118.088 1.754 RESID 40 (S): HA 4.253 4.253 4.398 -0.145 RESID 40 (S): C 175.800 175.800 175.929 -0.129 RESID 40 (S): CA 61.687 61.687 60.691 0.996 RESID 40 (S): CB 63.050 63.050 63.287 -0.237 RESID 40 (S): H 7.900 7.900 8.257 -0.357 RESID 41 (M): N 117.799 117.799 119.323 -1.524 RESID 41 (M): HA 4.427 4.427 4.480 -0.053 RESID 41 (M): C 176.200 176.200 176.027 0.173 RESID 41 (M): CA 56.154 56.154 55.893 0.261 RESID 41 (M): CB 34.320 34.320 33.670 0.650 RESID 41 (M): H 7.364 7.364 7.756 -0.392 RESID 42 (G): N 107.942 107.942 107.372 0.570 RESID 42 (G): C 175.100 175.100 174.151 0.949 RESID 42 (G): CA 46.107 46.107 45.638 0.469 RESID 42 (G): H 7.741 7.741 7.826 -0.085 RESID 43 (L): N 118.548 118.548 119.456 -0.908 RESID 43 (L): HA 4.192 4.192 4.674 -0.482 RESID 43 (L): C 176.200 176.200 177.083 -0.883 RESID 43 (L): CA 55.772 55.772 55.600 0.172 RESID 43 (L): CB 43.192 43.192 43.590 -0.398 RESID 43 (L): H 7.721 7.721 8.310 -0.589 RESID 44 (I): N 112.479 112.479 112.462 0.017 RESID 44 (I): HA 4.327 4.327 5.035 -0.708 RESID 44 (I): C 174.200 174.200 174.143 0.057 RESID 44 (I): CA 58.969 58.969 59.237 -0.268 RESID 44 (I): CB 41.218 41.218 41.707 -0.489 RESID 44 (I): H 7.024 7.024 7.665 -0.641 RESID 45 (D): N 123.389 123.389 124.233 -0.844 RESID 45 (D): HA 4.513 4.513 4.920 -0.407 RESID 45 (D): C 176.000 176.000 175.423 0.577 RESID 45 (D): CA 54.284 54.284 52.752 1.532 RESID 45 (D): CB 41.201 41.201 45.564 -4.363 RESID 45 (D): H 8.424 8.424 8.228 0.196 RESID 46 (I): N 121.098 121.098 118.423 2.675 RESID 46 (I): HA 3.875 3.875 4.273 -0.398 RESID 46 (I): C 175.500 175.500 174.914 0.586 RESID 46 (I): CA 61.644 61.644 61.323 0.321 RESID 46 (I): CB 38.912 38.912 36.056 2.856 RESID 46 (I): H 7.972 7.972 8.430 -0.458 RESID 47 (D): N 123.479 123.479 126.157 -2.678 RESID 47 (D): HA 4.530 4.530 4.284 0.246 RESID 47 (D): C 176.000 176.000 176.543 -0.543 RESID 47 (D): CA 53.801 53.801 56.791 -2.990 RESID 47 (D): CB 41.216 41.216 41.097 0.119 RESID 47 (D): H 8.138 8.138 8.048 0.090 RESID 48 (F): N 122.260 122.260 119.530 2.730 RESID 48 (F): HA 4.534 4.534 4.627 -0.093 RESID 48 (F): C 176.400 176.400 175.708 0.692 RESID 48 (F): CA 58.067 58.067 57.085 0.982 RESID 48 (F): CB 39.188 39.188 38.238 0.950 RESID 48 (F): H 8.174 8.174 8.035 0.139 RESID 49 (T): N 115.040 115.040 116.548 -1.508 RESID 49 (T): HA 4.188 4.188 4.287 -0.099 RESID 49 (T): C 175.500 175.500 175.157 0.343 RESID 49 (T): CA 62.578 62.578 63.051 -0.473 RESID 49 (T): CB 69.866 69.866 68.384 1.482 RESID 49 (T): H 8.251 8.251 8.325 -0.074 RESID 50 (G): N 111.084 111.084 115.551 -4.467 RESID 50 (G): CA 45.502 45.502 45.213 0.289 RESID 50 (G): H 7.848 7.848 8.405 -0.557 RESID 51 (G): N 109.185 109.185 110.748 -1.563 RESID 51 (G): CA 45.027 45.027 44.673 0.354 RESID 51 (G): H 8.053 8.053 7.802 0.251 RESID 52 (E): N 121.293 121.293 125.638 -4.345 RESID 52 (E): HA 4.180 4.180 4.071 0.109 RESID 52 (E): C 176.300 176.300 175.989 0.311 RESID 52 (E): CA 56.886 56.886 56.549 0.337 RESID 52 (E): CB 30.180 30.180 28.549 1.631 RESID 52 (E): H 8.283 8.283 8.721 -0.438 RESID 53 (D): N 123.950 123.950 121.243 2.707 RESID 53 (D): HA 4.619 4.619 4.197 0.422 RESID 53 (D): C 176.200 176.200 176.465 -0.265 RESID 53 (D): CA 54.205 54.205 55.024 -0.819 RESID 53 (D): CB 41.734 41.734 40.495 1.239 RESID 53 (D): H 8.653 8.653 8.423 0.230 RESID 54 (A): N 125.053 125.053 120.582 4.471 RESID 54 (A): HA 4.090 4.090 3.885 0.205 RESID 54 (A): C 170.500 170.500 178.831 -8.331 RESID 54 (A): CA 55.025 55.025 54.949 0.076 RESID 54 (A): CB 18.681 18.681 18.863 -0.182 RESID 54 (A): H 8.274 8.274 7.392 0.882 RESID 55 (Q): N 119.004 119.004 118.500 0.504 RESID 55 (Q): HA 4.059 4.059 4.150 -0.091 RESID 55 (Q): C 178.700 178.700 178.247 0.453 RESID 55 (Q): CA 58.824 58.824 58.661 0.163 RESID 55 (Q): CB 28.216 28.216 28.691 -0.475 RESID 55 (Q): H 8.223 8.223 8.126 0.097 RESID 56 (Y): N 120.546 120.546 120.541 0.005 RESID 56 (Y): HA 4.151 4.151 4.188 -0.037 RESID 56 (Y): C 176.600 176.600 177.394 -0.794 RESID 56 (Y): CA 60.802 60.802 60.822 -0.020 RESID 56 (Y): CB 37.560 37.560 38.566 -1.006 RESID 56 (Y): H 8.210 8.210 8.419 -0.209 RESID 57 (D): N 119.988 119.988 120.893 -0.905 RESID 57 (D): HA 3.835 3.835 4.463 -0.628 RESID 57 (D): C 178.100 178.100 178.378 -0.278 RESID 57 (D): CA 58.013 58.013 58.602 -0.589 RESID 57 (D): CB 40.070 40.070 40.409 -0.339 RESID 57 (D): H 8.399 8.399 7.994 0.405 RESID 58 (A): N 120.051 120.051 120.656 -0.605 RESID 58 (A): HA 4.055 4.055 4.157 -0.102 RESID 58 (A): C 170.300 170.300 178.815 -8.515 RESID 58 (A): CA 55.069 55.069 54.870 0.199 RESID 58 (A): CB 17.960 17.960 18.833 -0.873 RESID 58 (A): H 7.311 7.311 8.017 -0.706 RESID 59 (I): N 120.713 120.713 117.416 3.297 RESID 59 (I): HA 3.673 3.673 3.954 -0.281 RESID 59 (I): C 177.900 177.900 177.420 0.480 RESID 59 (I): CA 65.433 65.433 63.853 1.579 RESID 59 (I): CB 38.891 38.891 38.458 0.433 RESID 59 (I): H 7.491 7.491 7.627 -0.136 RESID 60 (Y): N 120.054 120.054 121.649 -1.595 RESID 60 (Y): HA 3.616 3.616 3.964 -0.348 RESID 60 (Y): C 178.300 178.300 177.063 1.237 RESID 60 (Y): CA 62.789 62.789 61.666 1.123 RESID 60 (Y): CB 37.908 37.908 38.344 -0.436 RESID 60 (Y): H 8.579 8.579 8.810 -0.231 RESID 61 (N): N 118.196 118.196 116.003 2.193 RESID 61 (N): HA 4.069 4.069 4.247 -0.178 RESID 61 (N): C 177.400 177.400 176.382 1.018 RESID 61 (N): CA 56.137 56.137 56.307 -0.170 RESID 61 (N): CB 37.892 37.892 38.650 -0.758 RESID 61 (N): H 8.423 8.423 8.553 -0.130 RESID 62 (N): N 119.601 119.601 116.368 3.233 RESID 62 (N): HA 4.386 4.386 4.660 -0.274 RESID 62 (N): CA 55.792 55.792 54.891 0.901 RESID 62 (N): CB 38.785 38.785 39.099 -0.314 RESID 62 (N): H 7.842 7.842 7.701 0.141 RESID 63 (V): N 119.736 119.736 118.922 0.814 RESID 63 (V): HA 3.578 3.578 3.987 -0.409 RESID 63 (V): CA 65.435 65.435 64.450 0.985 RESID 63 (V): CB 31.940 31.940 32.544 -0.604 RESID 63 (V): H 8.236 8.236 7.869 0.367 RESID 64 (T): N 106.873 106.873 110.502 -3.629 RESID 64 (T): HA 3.741 3.741 4.791 -1.050 RESID 64 (T): C 176.700 176.700 174.011 2.689 RESID 64 (T): CA 63.553 63.553 61.067 2.486 RESID 64 (T): CB 69.964 69.964 70.015 -0.051 RESID 64 (T): H 7.489 7.489 7.935 -0.446 RESID 65 (K): N 117.048 117.048 124.272 -7.224 RESID 65 (K): HA 3.834 3.834 4.446 -0.612 RESID 65 (K): C 176.900 176.900 177.033 -0.133 RESID 65 (K): CA 57.080 57.080 57.078 0.002 RESID 65 (K): CB 30.114 30.114 33.230 -3.116 RESID 65 (K): H 7.486 7.486 9.329 -1.843 RESID 66 (G): N 105.864 105.864 106.389 -0.525 RESID 66 (G): C 175.300 175.300 173.383 1.917 RESID 66 (G): CA 45.113 45.113 45.199 -0.086 RESID 66 (G): H 7.916 7.916 8.279 -0.363 RESID 67 (E): N 120.432 120.432 120.381 0.051 RESID 67 (E): HA 4.199 4.199 4.586 -0.387 RESID 67 (E): C 175.900 175.900 175.106 0.794 RESID 67 (E): CA 56.148 56.148 54.522 1.626 RESID 67 (E): CB 30.096 30.096 31.731 -1.635 RESID 67 (E): H 7.497 7.497 7.844 -0.347 RESID 68 (N): N 119.053 119.053 119.156 -0.103 RESID 68 (N): HA 4.684 4.684 4.912 -0.228 RESID 68 (N): C 174.600 174.600 174.582 0.018 RESID 68 (N): CA 53.020 53.020 52.173 0.847 RESID 68 (N): CB 37.355 37.355 39.271 -1.916 RESID 68 (N): H 8.575 8.575 8.555 0.020 RESID 69 (G): N 110.097 110.097 112.682 -2.585 RESID 69 (G): C 171.800 171.800 172.773 -0.973 RESID 69 (G): CA 43.903 43.903 44.738 -0.835 RESID 69 (G): H 7.195 7.195 8.523 -1.328 RESID 70 (V): N 121.816 121.816 117.019 4.797 RESID 70 (V): HA 3.542 3.542 4.526 -0.984 RESID 70 (V): C 175.200 175.200 174.630 0.570 RESID 70 (V): CA 62.807 62.807 60.187 2.620 RESID 70 (V): CB 32.625 32.625 30.122 2.503 RESID 70 (V): H 9.166 9.166 8.129 1.037 RESID 71 (S): N 124.469 124.469 122.009 2.460 RESID 71 (S): HA 4.719 4.719 4.579 0.140 RESID 71 (S): C 174.700 174.700 175.711 -1.011 RESID 71 (S): CA 56.645 56.645 56.683 -0.038 RESID 71 (S): CB 65.072 65.072 65.468 -0.396 RESID 71 (S): H 8.748 8.748 7.576 1.172 RESID 72 (F): N 123.011 123.011 119.912 3.099 RESID 72 (F): HA 3.637 3.637 4.354 -0.717 RESID 72 (F): C 176.800 176.800 178.018 -1.218 RESID 72 (F): CA 61.722 61.722 62.053 -0.331 RESID 72 (F): CB 38.009 38.009 38.861 -0.852 RESID 72 (F): H 9.167 9.167 8.740 0.427 RESID 73 (D): N 116.787 116.787 118.000 -1.213 RESID 73 (D): HA 3.941 3.941 4.477 -0.536 RESID 73 (D): C 178.900 178.900 177.988 0.912 RESID 73 (D): CA 57.564 57.564 57.007 0.557 RESID 73 (D): CB 40.400 40.400 41.296 -0.896 RESID 73 (D): H 8.256 8.256 8.430 -0.174 RESID 74 (N): N 119.445 119.445 119.400 0.045 RESID 74 (N): HA 4.452 4.452 4.505 -0.053 RESID 74 (N): C 177.600 177.600 177.698 -0.098 RESID 74 (N): CA 55.282 55.282 56.099 -0.817 RESID 74 (N): CB 37.071 37.071 38.255 -1.184 RESID 74 (N): H 7.566 7.566 7.926 -0.360 RESID 75 (Y): N 125.730 125.730 120.517 5.213 RESID 75 (Y): HA 3.835 3.835 4.128 -0.293 RESID 75 (Y): C 176.200 176.200 177.461 -1.261 RESID 75 (Y): CA 62.040 62.040 62.095 -0.055 RESID 75 (Y): CB 38.956 38.956 38.574 0.382 RESID 75 (Y): H 8.566 8.566 8.652 -0.086 RESID 76 (V): N 119.563 119.563 118.880 0.683 RESID 76 (V): HA 2.514 2.514 3.555 -1.041 RESID 76 (V): C 177.100 177.100 177.971 -0.871 RESID 76 (V): CA 66.698 66.698 66.645 0.053 RESID 76 (V): CB 31.477 31.477 31.209 0.268 RESID 76 (V): H 8.183 8.183 7.734 0.449 RESID 77 (Q): N 116.604 116.604 119.940 -3.336 RESID 77 (Q): HA 3.666 3.666 3.974 -0.308 RESID 77 (Q): C 177.700 177.700 177.760 -0.060 RESID 77 (Q): CA 58.942 58.942 58.842 0.100 RESID 77 (Q): CB 28.026 28.026 28.136 -0.110 RESID 77 (Q): H 7.252 7.252 8.668 -1.416 RESID 78 (Y): N 119.637 119.637 120.198 -0.561 RESID 78 (Y): HA 4.089 4.089 4.184 -0.095 RESID 78 (Y): C 177.300 177.300 177.921 -0.621 RESID 78 (Y): CA 61.104 61.104 61.335 -0.231 RESID 78 (Y): CB 38.676 38.676 38.248 0.428 RESID 78 (Y): H 7.546 7.546 7.724 -0.178 RESID 79 (M): N 117.108 117.108 119.608 -2.500 RESID 79 (M): HA 3.733 3.733 3.988 -0.255 RESID 79 (M): C 169.500 169.500 177.745 -8.245 RESID 79 (M): CA 55.881 55.881 57.444 -1.563 RESID 79 (M): CB 31.061 31.061 32.866 -1.805 RESID 79 (M): H 8.167 8.167 8.429 -0.262 RESID 80 (K): N 120.568 120.568 118.873 1.695 RESID 80 (K): HA 3.958 3.958 3.933 0.025 RESID 80 (K): C 178.100 178.100 178.362 -0.262 RESID 80 (K): CA 58.844 58.844 59.694 -0.850 RESID 80 (K): CB 32.027 32.027 31.750 0.277 RESID 80 (K): H 8.287 8.287 8.675 -0.388 RESID 81 (E): N 119.434 119.434 121.228 -1.794 RESID 81 (E): HA 3.987 3.987 4.018 -0.031 RESID 81 (E): C 178.400 178.400 178.618 -0.218 RESID 81 (E): CA 58.205 58.205 59.506 -1.301 RESID 81 (E): CB 29.297 29.297 29.486 -0.189 RESID 81 (E): H 7.466 7.466 8.504 -1.038 RESID 82 (K): N 119.075 119.075 117.581 1.494 RESID 82 (K): HA 3.944 3.944 4.455 -0.511 RESID 82 (K): CA 56.567 56.567 57.434 -0.867 RESID 82 (K): CB 31.055 31.055 32.123 -1.068 RESID 82 (K): H 7.665 7.665 7.376 0.289 RESID 83 (N): N 118.984 118.984 117.676 1.308 RESID 83 (N): HA 4.533 4.533 4.653 -0.120 RESID 83 (N): C 177.400 177.400 177.307 0.093 RESID 83 (N): CA 54.286 54.286 55.615 -1.329 RESID 83 (N): CB 39.094 39.094 39.247 -0.153 RESID 83 (N): H 7.873 7.873 7.889 -0.016 RESID 84 (D): N 121.016 121.016 121.268 -0.252 RESID 84 (D): HA 4.482 4.482 4.369 0.113 RESID 84 (D): CA 54.956 54.956 57.155 -2.199 RESID 84 (D): CB 40.994 40.994 40.260 0.734 RESID 84 (D): H 7.934 7.934 8.642 -0.708 RESID 85 (E): N 120.466 120.466 117.732 2.734 RESID 85 (E): HA 4.107 4.107 4.083 0.024 RESID 85 (E): CA 56.722 56.722 57.910 -1.188 RESID 85 (E): CB 30.231 30.231 29.886 0.345 RESID 85 (E): H 7.866 7.866 7.614 0.252 RESID 86 (N): N 120.117 120.117 118.571 1.546 RESID 86 (N): HA 4.752 4.752 4.967 -0.215 RESID 86 (N): CA 51.239 51.239 50.427 0.812 RESID 86 (N): CB 38.680 38.680 39.372 -0.692 RESID 86 (N): H 8.025 8.025 7.615 0.410 RESID 87 (P): HA 4.358 4.358 4.515 -0.157 RESID 87 (P): CA 62.726 62.726 62.751 -0.025 RESID 87 (P): CB 31.865 31.865 32.486 -0.621 RESID 88 (S): N 117.728 117.728 117.191 0.537 RESID 88 (S): CA 56.104 56.104 55.587 0.517 RESID 88 (S): CB 63.529 63.529 62.994 0.535 RESID 88 (S): H 8.127 8.127 9.179 -1.052 RESID 89 (P): HA 4.118 4.118 4.534 -0.416 RESID 89 (P): C 178.100 178.100 177.190 0.910 RESID 89 (P): CA 65.267 65.267 63.166 2.101 RESID 89 (P): CB 31.768 31.768 30.942 0.826 RESID 90 (E): N 118.598 118.598 121.302 -2.704 RESID 90 (E): HA 4.013 4.013 3.856 0.157 RESID 90 (E): C 178.500 178.500 177.914 0.586 RESID 90 (E): CA 59.204 59.204 59.437 -0.233 RESID 90 (E): CB 29.188 29.188 27.746 1.442 RESID 90 (E): H 8.457 8.457 8.110 0.347 RESID 91 (Q): N 120.629 120.629 118.422 2.207 RESID 91 (Q): HA 4.060 4.060 4.029 0.031 RESID 91 (Q): C 178.200 178.200 177.903 0.297 RESID 91 (Q): CA 57.928 57.928 58.022 -0.094 RESID 91 (Q): CB 28.938 28.938 27.990 0.948 RESID 91 (Q): H 7.823 7.823 8.196 -0.373 RESID 92 (L): N 120.262 120.262 120.194 0.068 RESID 92 (L): HA 3.701 3.701 3.754 -0.053 RESID 92 (L): C 177.700 177.700 178.226 -0.526 RESID 92 (L): CA 57.184 57.184 56.207 0.977 RESID 92 (L): CB 41.137 41.137 40.088 1.049 RESID 92 (L): H 7.962 7.962 7.845 0.117 RESID 93 (N): N 117.378 117.378 117.902 -0.524 RESID 93 (N): HA 4.401 4.401 4.266 0.135 RESID 93 (N): C 177.600 177.600 177.741 -0.141 RESID 93 (N): CA 56.630 56.630 55.977 0.653 RESID 93 (N): CB 38.732 38.732 37.529 1.203 RESID 93 (N): H 8.258 8.258 7.989 0.269 RESID 94 (E): N 120.196 120.196 120.110 0.086 RESID 94 (E): HA 4.032 4.032 4.121 -0.089 RESID 94 (E): C 178.800 178.800 178.996 -0.196 RESID 94 (E): CA 59.097 59.097 58.501 0.596 RESID 94 (E): CB 29.446 29.446 29.265 0.181 RESID 94 (E): H 7.732 7.732 7.565 0.167 RESID 95 (I): N 120.690 120.690 120.777 -0.087 RESID 95 (I): HA 3.746 3.746 3.713 0.033 RESID 95 (I): C 178.500 178.500 178.246 0.254 RESID 95 (I): CA 64.361 64.361 63.451 0.910 RESID 95 (I): CB 38.351 38.351 36.595 1.756 RESID 95 (I): H 7.655 7.655 7.713 -0.058 RESID 96 (F): N 119.593 119.593 116.109 3.484 RESID 96 (F): HA 4.208 4.208 4.076 0.132 RESID 96 (F): C 177.500 177.500 177.985 -0.485 RESID 96 (F): CA 58.841 58.841 59.378 -0.537 RESID 96 (F): CB 37.592 37.592 37.639 -0.047 RESID 96 (F): H 8.372 8.372 8.191 0.181 RESID 97 (S): N 113.979 113.979 112.673 1.306 RESID 97 (S): HA 4.131 4.131 4.481 -0.350 RESID 97 (S): C 175.900 175.900 175.399 0.501 RESID 97 (S): CA 61.348 61.348 59.664 1.684 RESID 97 (S): CB 63.133 63.133 62.407 0.726 RESID 97 (S): H 8.066 8.066 7.860 0.206 RESID 98 (T): N 114.590 114.590 116.817 -2.227 RESID 98 (T): HA 4.218 4.218 4.253 -0.035 RESID 98 (T): C 176.000 176.000 175.784 0.216 RESID 98 (T): CA 64.178 64.178 65.314 -1.136 RESID 98 (T): CB 69.359 69.359 69.584 -0.225 RESID 98 (T): H 7.558 7.558 7.663 -0.105 RESID 99 (I): N 119.971 119.971 120.436 -0.465 RESID 99 (I): HA 4.022 4.022 4.150 -0.128 RESID 99 (I): C 176.200 176.200 176.707 -0.507 RESID 99 (I): CA 62.832 62.832 62.917 -0.085 RESID 99 (I): CB 38.723 38.723 38.324 0.399 RESID 99 (I): H 7.710 7.710 8.078 -0.368 RESID 100 (A): N 124.270 124.270 122.279 1.991 RESID 100 (A): HA 4.118 4.118 4.418 -0.300 RESID 100 (A): CA 52.661 52.661 51.583 1.079 RESID 100 (A): CB 18.923 18.923 18.846 0.077 RESID 100 (A): H 8.022 8.022 7.647 0.375 RESID 101 (A): N 121.274 121.274 122.054 -0.780 RESID 101 (A): HA 4.109 4.109 4.054 0.055 RESID 101 (A): CA 53.408 53.408 53.099 0.309 RESID 101 (A): CB 18.232 18.232 17.726 0.506 RESID 101 (A): H 7.453 7.453 7.666 -0.213 RESID 102 (G): N 108.895 108.895 111.724 -2.829 RESID 102 (G): C 174.400 174.400 174.419 -0.019 RESID 102 (G): CA 45.494 45.494 45.043 0.451 RESID 102 (G): H 8.505 8.505 8.825 -0.320 RESID 103 (K): N 120.273 120.273 120.255 0.018 RESID 103 (K): HA 4.492 4.492 4.676 -0.184 RESID 103 (K): C 176.400 176.400 175.281 1.119 RESID 103 (K): CA 55.928 55.928 54.614 1.314 RESID 103 (K): CB 33.927 33.927 34.842 -0.915 RESID 103 (K): H 7.840 7.840 7.871 -0.031 RESID 104 (D): N 120.706 120.706 119.955 0.751 RESID 104 (D): HA 4.499 4.499 4.507 -0.008 RESID 104 (D): C 175.300 175.300 175.757 -0.457 RESID 104 (D): CA 54.989 54.989 55.658 -0.669 RESID 104 (D): CB 41.292 41.292 41.721 -0.429 RESID 104 (D): H 8.533 8.533 8.591 -0.058 RESID 105 (S): N 111.957 111.957 114.311 -2.354 RESID 105 (S): HA 4.798 4.798 5.022 -0.224 RESID 105 (S): C 174.400 174.400 172.899 1.501 RESID 105 (S): CA 57.085 57.085 57.198 -0.113 RESID 105 (S): CB 64.825 64.825 64.750 0.075 RESID 105 (S): H 7.593 7.593 7.713 -0.120 RESID 106 (I): N 117.998 117.998 128.289 -10.291 RESID 106 (I): HA 4.881 4.881 4.814 0.067 RESID 106 (I): CA 58.828 58.828 59.160 -0.332 RESID 106 (I): CB 41.368 41.368 40.597 0.771 RESID 106 (I): H 8.603 8.603 8.933 -0.330 RESID 107 (T): HA 4.861 4.861 4.401 0.460 RESID 107 (T): CA 59.889 59.889 60.494 -0.605 RESID 107 (T): CB 72.297 72.297 70.817 1.480 RESID 108 (E): N 122.308 122.308 121.219 1.089 RESID 108 (E): HA 3.977 3.977 3.965 0.012 RESID 108 (E): CA 60.890 60.890 60.558 0.332 RESID 108 (E): CB 29.526 29.526 29.251 0.275 RESID 108 (E): H 9.466 9.466 9.467 -0.001 RESID 109 (T): N 115.054 115.054 112.004 3.050 RESID 109 (T): HA 3.996 3.996 4.150 -0.154 RESID 109 (T): CA 66.447 66.447 64.915 1.532 RESID 109 (T): CB 68.440 68.440 68.331 0.109 RESID 109 (T): H 8.056 8.056 8.258 -0.202 RESID 110 (D): N 122.782 122.782 121.018 1.764 RESID 110 (D): HA 4.239 4.239 4.492 -0.253 RESID 110 (D): CA 57.660 57.660 57.353 0.307 RESID 110 (D): CB 41.009 41.009 41.228 -0.219 RESID 110 (D): H 7.724 7.724 7.603 0.121 RESID 111 (M): N 118.815 118.815 119.029 -0.214 RESID 111 (M): HA 3.697 3.697 4.317 -0.620 RESID 111 (M): CA 60.349 60.349 59.095 1.254 RESID 111 (M): CB 34.330 34.330 33.616 0.714 RESID 111 (M): H 7.838 7.838 8.042 -0.204 RESID 112 (Q): N 119.936 119.936 118.969 0.967 RESID 112 (Q): HA 4.003 4.003 4.451 -0.448 RESID 112 (Q): CA 58.941 58.941 58.696 0.245 RESID 112 (Q): CB 28.308 28.308 28.351 -0.043 RESID 112 (Q): H 8.306 8.306 8.554 -0.248 RESID 113 (K): N 122.060 122.060 118.544 3.516 RESID 113 (K): HA 3.978 3.978 4.097 -0.119 RESID 113 (K): CA 58.991 58.991 58.047 0.944 RESID 113 (K): CB 32.169 32.169 31.961 0.208 RESID 113 (K): H 8.372 8.372 7.768 0.605 RESID 114 (A): N 119.673 119.673 119.290 0.383 RESID 114 (A): HA 4.253 4.253 4.342 -0.089 RESID 114 (A): C 177.400 177.400 177.822 -0.422 RESID 114 (A): CA 52.116 52.116 52.126 -0.010 RESID 114 (A): CB 19.202 19.202 17.979 1.223 RESID 114 (A): H 7.403 7.403 7.309 0.094 RESID 115 (G): N 131.200 131.200 105.939 25.261 RESID 115 (G): C 175.300 175.300 174.568 0.732 RESID 115 (G): CA 45.484 45.484 45.144 0.340 RESID 115 (G): H 7.735 7.735 7.690 0.045 RESID 116 (M): N 118.811 118.811 122.387 -3.576 RESID 116 (M): HA 4.225 4.225 4.415 -0.190 RESID 116 (M): C 175.600 175.600 175.313 0.287 RESID 116 (M): CA 56.950 56.950 56.249 0.701 RESID 116 (M): CB 33.851 33.851 32.368 1.483 RESID 116 (M): H 7.489 7.489 7.719 -0.230 RESID 117 (S): N 118.393 118.393 121.026 -2.633 RESID 117 (S): HA 4.374 4.374 4.671 -0.297 RESID 117 (S): C 174.800 174.800 175.396 -0.596 RESID 117 (S): CA 56.930 56.930 57.350 -0.420 RESID 117 (S): CB 65.623 65.623 64.385 1.238 RESID 117 (S): H 8.537 8.537 8.435 0.102 RESID 118 (A): N 124.185 124.185 124.684 -0.499 RESID 118 (A): HA 3.946 3.946 4.099 -0.153 RESID 118 (A): C 170.200 170.200 179.206 -9.006 RESID 118 (A): CA 55.627 55.627 55.127 0.500 RESID 118 (A): CB 17.964 17.964 17.956 0.008 RESID 118 (A): H 8.824 8.824 8.706 0.118 RESID 119 (E): N 117.484 117.484 117.609 -0.125 RESID 119 (E): HA 3.954 3.954 4.135 -0.181 RESID 119 (E): C 169.700 169.700 178.992 -9.292 RESID 119 (E): CA 60.016 60.016 59.117 0.899 RESID 119 (E): CB 28.990 28.990 28.409 0.581 RESID 119 (E): H 8.747 8.747 8.811 -0.064 RESID 120 (Q): N 121.575 121.575 119.517 2.058 RESID 120 (Q): HA 3.932 3.932 4.305 -0.373 RESID 120 (Q): C 177.900 177.900 178.270 -0.370 RESID 120 (Q): CA 59.022 59.022 57.889 1.133 RESID 120 (Q): CB 28.870 28.870 28.772 0.098 RESID 120 (Q): H 7.716 7.716 7.690 0.026 RESID 121 (I): N 120.829 120.829 121.224 -0.395 RESID 121 (I): HA 3.511 3.511 3.830 -0.319 RESID 121 (I): CA 65.948 65.948 64.215 1.733 RESID 121 (I): CB 38.026 38.026 36.834 1.192 RESID 121 (I): H 8.282 8.282 8.349 -0.067 RESID 122 (E): N 119.183 119.183 118.949 0.234 RESID 122 (E): HA 3.760 3.760 3.993 -0.233 RESID 122 (E): C 178.900 178.900 178.888 0.012 RESID 122 (E): CA 59.188 59.188 58.766 0.422 RESID 122 (E): CB 28.963 28.963 29.317 -0.353 RESID 122 (E): H 8.192 8.192 8.154 0.038 RESID 123 (Y): N 120.766 120.766 120.584 0.182 RESID 123 (Y): HA 4.010 4.010 4.198 -0.188 RESID 123 (Y): C 177.700 177.700 177.647 0.053 RESID 123 (Y): CA 61.797 61.797 61.611 0.186 RESID 123 (Y): CB 37.919 37.919 38.797 -0.878 RESID 123 (Y): H 7.637 7.637 7.730 -0.093 RESID 124 (V): N 122.269 122.269 119.198 3.071 RESID 124 (V): HA 3.139 3.139 3.520 -0.381 RESID 124 (V): C 170.900 170.900 177.827 -6.927 RESID 124 (V): CA 67.172 67.172 66.714 0.458 RESID 124 (V): CB 31.308 31.308 31.146 0.162 RESID 124 (V): H 7.976 7.976 8.840 -0.864 RESID 125 (K): N 117.140 117.140 116.391 0.749 RESID 125 (K): HA 3.189 3.189 4.085 -0.896 RESID 125 (K): CA 58.878 58.878 57.712 1.166 RESID 125 (K): CB 32.179 32.179 31.221 0.958 RESID 125 (K): H 7.967 7.967 8.032 -0.065 RESID 126 (A): N 118.076 118.076 121.516 -3.440 RESID 126 (A): HA 4.174 4.174 4.148 0.026 RESID 126 (A): C 178.500 178.500 178.629 -0.129 RESID 126 (A): CA 52.910 52.910 53.911 -1.001 RESID 126 (A): CB 19.425 19.425 18.992 0.433 RESID 126 (A): H 7.386 7.386 7.394 -0.008 RESID 127 (N): N 114.608 114.608 115.979 -1.371 RESID 127 (N): HA 4.647 4.647 4.578 0.069 RESID 127 (N): C 173.900 173.900 175.626 -1.726 RESID 127 (N): CA 54.749 54.749 54.984 -0.235 RESID 127 (N): CB 41.696 41.696 39.370 2.326 RESID 127 (N): H 7.276 7.276 7.839 -0.563 RESID 128 (L): N 122.909 122.909 121.241 1.668 RESID 128 (L): HA 4.529 4.529 4.728 -0.199 RESID 128 (L): CA 53.867 53.867 51.926 1.941 RESID 128 (L): CB 41.539 41.539 42.011 -0.472 RESID 128 (L): H 7.985 7.985 7.946 0.039 RESID 129 (P): HA 4.448 4.448 4.285 0.163 RESID 129 (P): C 177.500 177.500 176.524 0.976 RESID 129 (P): CA 62.193 62.193 63.600 -1.407 RESID 129 (P): CB 32.142 32.142 31.954 0.188 RESID 130 (Q): N 122.257 122.257 124.243 -1.986 RESID 130 (Q): HA 4.110 4.110 4.433 -0.323 RESID 130 (Q): CA 56.201 56.201 56.365 -0.164 RESID 130 (Q): CB 30.013 30.013 27.709 2.304 RESID 130 (Q): H 8.493 8.493 8.787 -0.294 RESID 131 (K): N 125.905 125.905 126.094 -0.189 RESID 131 (K): HA 4.181 4.181 4.248 -0.067 RESID 131 (K): C 176.400 176.400 176.248 0.152 RESID 131 (K): CA 56.137 56.137 55.399 0.738 RESID 131 (K): CB 35.078 35.078 31.756 3.322 RESID 131 (K): H 8.180 8.180 7.961 0.219 RESID 132 (G): N 123.073 123.073 114.073 9.000 RESID 132 (G): H 8.071 8.071 7.856 0.215 RESID 133 (D): CA 54.013 54.013 53.223 0.790 RESID 133 (D): CB 40.622 40.622 41.822 -1.200 RESID 134 (G): N 108.689 108.689 111.334 -2.645 RESID 134 (G): CA 45.194 45.194 44.419 0.775 RESID 134 (G): H 7.729 7.729 7.533 0.196 RESID 135 (Y): HA 4.723 4.723 4.630 0.093 RESID 135 (Y): C 175.300 175.300 175.917 -0.617 RESID 135 (Y): CA 58.138 58.138 56.944 1.194 RESID 135 (Y): CB 40.943 40.943 38.689 2.254 RESID 136 (D): N 122.768 122.768 123.442 -0.674 RESID 136 (D): HA 4.547 4.547 4.874 -0.327 RESID 136 (D): C 175.100 175.100 177.119 -2.019 RESID 136 (D): CA 52.882 52.882 53.330 -0.448 RESID 136 (D): CB 41.308 41.308 40.617 0.690 RESID 136 (D): H 8.737 8.737 8.419 0.318 RESID 137 (Y): N 124.052 124.052 124.766 -0.714 RESID 137 (Y): HA 4.218 4.218 4.255 -0.037 RESID 137 (Y): C 176.000 176.000 175.765 0.235 RESID 137 (Y): CA 58.786 58.786 58.699 0.087 RESID 137 (Y): CB 38.481 38.481 37.581 0.900 RESID 137 (Y): H 7.526 7.526 8.070 -0.544 RESID 138 (A): N 124.484 124.484 121.407 3.077 RESID 138 (A): HA 3.867 3.867 3.938 -0.071 RESID 138 (A): CA 54.520 54.520 52.136 2.384 RESID 138 (A): CB 18.142 18.142 16.819 1.323 RESID 138 (A): H 7.839 7.839 7.623 0.216 RESID 139 (A): N 119.418 119.418 123.426 -4.008 RESID 139 (A): HA 4.070 4.070 4.163 -0.093 RESID 139 (A): CA 53.304 53.304 54.999 -1.695 RESID 139 (A): CB 18.856 18.856 18.637 0.219 RESID 139 (A): H 7.632 7.632 7.783 -0.151 RESID 140 (W): N 119.411 119.411 119.799 -0.388 RESID 140 (W): HA 4.443 4.443 4.352 0.091 RESID 140 (W): C 169.900 169.900 176.683 -6.783 RESID 140 (W): CA 58.403 58.403 61.243 -2.840 RESID 140 (W): CB 30.053 30.053 29.650 0.403 RESID 140 (W): H 7.618 7.618 7.927 -0.309 RESID 141 (V): N 119.003 119.003 116.770 2.233 RESID 141 (V): HA 3.788 3.788 3.567 0.221 RESID 141 (V): C 177.600 177.600 178.096 -0.496 RESID 141 (V): CA 62.843 62.843 64.637 -1.794 RESID 141 (V): CB 32.438 32.438 31.871 0.567 RESID 141 (V): H 7.715 7.715 7.568 0.147 RESID 142 (K): N 123.396 123.396 118.650 4.746 RESID 142 (K): HA 4.183 4.183 4.187 -0.004 RESID 142 (K): CA 56.610 56.610 57.086 -0.476 RESID 142 (K): CB 32.952 32.952 33.227 -0.275 RESID 142 (K): H 7.655 7.655 8.452 -0.797 RESID 143 (T): N 114.838 114.838 113.647 1.191 RESID 143 (T): HA 4.262 4.262 4.015 0.247 RESID 143 (T): CA 61.601 61.601 63.601 -2.000 RESID 143 (T): CB 69.843 69.843 66.726 3.117 RESID 143 (T): H 7.904 7.904 8.048 -0.144 N HA C CA CB H RESID 3 (S): 2.994 ----- 1.514 -2.937 1.117 -0.540 RESID 4 (S): -4.555 -0.128 0.595 -0.162 0.134 0.003 RESID 5 (G): -3.597 ----- 3.349 0.290 ----- -0.034 RESID 6 (V): 1.166 -0.119 ----- 1.228 -0.060 0.063 RESID 7 (T): -0.061 -0.308 ----- 1.089 0.308 0.096 RESID 8 (A): -1.578 -0.252 ----- 0.343 -0.967 0.026 RESID 9 (E): 0.636 -0.073 -9.664 0.510 -0.116 0.130 RESID 10 (Q): 1.765 -0.451 -0.504 -0.752 0.180 0.101 RESID 11 (M): 2.375 -0.352 1.386 -0.091 -1.517 0.221 RESID 12 (Q): 2.423 -0.206 0.721 0.765 -1.282 0.055 RESID 13 (E): -0.025 -0.077 -8.636 0.933 -0.326 -0.475 RESID 14 (F): -0.223 0.514 1.387 -1.978 -1.228 -0.184 RESID 15 (K): 2.109 2.388 -0.159 0.774 0.796 1.294 RESID 16 (Q): -0.784 0.235 -9.083 0.278 0.144 0.692 RESID 17 (S): -0.654 0.037 -1.691 -0.687 -0.170 -0.135 RESID 18 (F): 4.743 -1.225 -0.124 3.903 2.540 0.881 RESID 19 (D): -6.591 -0.381 0.754 -0.740 -0.252 0.303 RESID 20 (A): 0.780 -0.143 -9.336 0.093 -0.773 -0.364 RESID 21 (F): -1.493 -0.309 -1.106 -0.495 -1.178 -0.571 RESID 22 (D): 1.964 -0.403 0.612 -2.411 -4.611 -1.322 RESID 23 (G): -0.694 ----- -1.474 2.027 ----- -1.335 RESID 24 (N): -6.587 0.005 -0.230 -3.459 -2.302 -1.099 RESID 25 (H): 1.709 -0.241 -0.440 -0.908 -0.214 -1.198 RESID 26 (D): -1.853 0.265 ----- -2.654 -0.490 0.235 RESID 27 (G): 9.083 ----- 0.619 1.028 ----- 2.010 RESID 28 (I): 3.451 0.363 2.916 0.381 1.602 0.900 RESID 29 (L): 6.238 0.578 1.105 -0.181 -4.722 0.530 RESID 30 (D): 2.666 -0.048 -1.967 -0.740 -2.615 1.013 RESID 31 (K): -6.656 -0.457 -8.295 1.438 0.656 -0.431 RESID 32 (L): 2.372 0.285 -1.538 -0.174 -0.364 -0.684 RESID 33 (E): 6.125 -0.081 ----- 0.715 1.949 0.905 RESID 34 (F): -3.454 0.069 -0.536 -0.453 -2.135 0.909 RESID 35 (R): 1.601 -1.058 0.470 0.195 0.309 -1.203 RESID 36 (S): -0.193 -0.156 ----- -0.231 -0.146 0.275 RESID 37 (C): 2.176 -0.150 ----- -2.257 -0.998 -0.689 RESID 38 (L): -1.460 -0.150 -8.270 0.635 -0.018 0.086 RESID 39 (S): -1.174 -0.465 0.578 -0.012 -0.248 0.018 RESID 40 (S): 1.754 -0.145 -0.129 0.996 -0.237 -0.357 RESID 41 (M): -1.524 -0.053 0.173 0.261 0.650 -0.392 RESID 42 (G): 0.570 ----- 0.949 0.469 ----- -0.085 RESID 43 (L): -0.908 -0.482 -0.883 0.172 -0.398 -0.589 RESID 44 (I): 0.017 -0.708 0.057 -0.268 -0.489 -0.641 RESID 45 (D): -0.844 -0.407 0.577 1.532 -4.363 0.196 RESID 46 (I): 2.675 -0.398 0.586 0.321 2.856 -0.458 RESID 47 (D): -2.678 0.246 -0.543 -2.990 0.119 0.090 RESID 48 (F): 2.730 -0.093 0.692 0.982 0.950 0.139 RESID 49 (T): -1.508 -0.099 0.343 -0.473 1.482 -0.074 RESID 50 (G): -4.467 ----- ----- 0.289 ----- -0.557 RESID 51 (G): -1.563 ----- ----- 0.354 ----- 0.251 RESID 52 (E): -4.345 0.109 0.311 0.337 1.631 -0.438 RESID 53 (D): 2.707 0.422 -0.265 -0.819 1.239 0.230 RESID 54 (A): 4.471 0.205 -8.331 0.076 -0.182 0.882 RESID 55 (Q): 0.504 -0.091 0.453 0.163 -0.475 0.097 RESID 56 (Y): 0.005 -0.037 -0.794 -0.020 -1.006 -0.209 RESID 57 (D): -0.905 -0.628 -0.278 -0.589 -0.339 0.405 RESID 58 (A): -0.605 -0.102 -8.515 0.199 -0.873 -0.706 RESID 59 (I): 3.297 -0.281 0.480 1.579 0.433 -0.136 RESID 60 (Y): -1.595 -0.348 1.237 1.123 -0.436 -0.231 RESID 61 (N): 2.193 -0.178 1.018 -0.170 -0.758 -0.130 RESID 62 (N): 3.233 -0.274 ----- 0.901 -0.314 0.141 RESID 63 (V): 0.814 -0.409 ----- 0.985 -0.604 0.367 RESID 64 (T): -3.629 -1.050 2.689 2.486 -0.051 -0.446 RESID 65 (K): -7.224 -0.612 -0.133 0.002 -3.116 -1.843 RESID 66 (G): -0.525 ----- 1.917 -0.086 ----- -0.363 RESID 67 (E): 0.051 -0.387 0.794 1.626 -1.635 -0.347 RESID 68 (N): -0.103 -0.228 0.018 0.847 -1.916 0.020 RESID 69 (G): -2.585 ----- -0.973 -0.835 ----- -1.328 RESID 70 (V): 4.797 -0.984 0.570 2.620 2.503 1.037 RESID 71 (S): 2.460 0.140 -1.011 -0.038 -0.396 1.172 RESID 72 (F): 3.099 -0.717 -1.218 -0.331 -0.852 0.427 RESID 73 (D): -1.213 -0.536 0.912 0.557 -0.896 -0.174 RESID 74 (N): 0.045 -0.053 -0.098 -0.817 -1.184 -0.360 RESID 75 (Y): 5.213 -0.293 -1.261 -0.055 0.382 -0.086 RESID 76 (V): 0.683 -1.041 -0.871 0.053 0.268 0.449 RESID 77 (Q): -3.336 -0.308 -0.060 0.100 -0.110 -1.416 RESID 78 (Y): -0.561 -0.095 -0.621 -0.231 0.428 -0.178 RESID 79 (M): -2.500 -0.255 -8.245 -1.563 -1.805 -0.262 RESID 80 (K): 1.695 0.025 -0.262 -0.850 0.277 -0.388 RESID 81 (E): -1.794 -0.031 -0.218 -1.301 -0.189 -1.038 RESID 82 (K): 1.494 -0.511 ----- -0.867 -1.068 0.289 RESID 83 (N): 1.308 -0.120 0.093 -1.329 -0.153 -0.016 RESID 84 (D): -0.252 0.113 ----- -2.199 0.734 -0.708 RESID 85 (E): 2.734 0.024 ----- -1.188 0.345 0.252 RESID 86 (N): 1.546 -0.215 ----- 0.812 -0.692 0.410 RESID 87 (P): ----- -0.157 ----- -0.025 -0.621 ----- RESID 88 (S): 0.537 ----- ----- 0.517 0.535 -1.052 RESID 89 (P): ----- -0.416 0.910 2.101 0.826 ----- RESID 90 (E): -2.704 0.157 0.586 -0.233 1.442 0.347 RESID 91 (Q): 2.207 0.031 0.297 -0.094 0.948 -0.373 RESID 92 (L): 0.068 -0.053 -0.526 0.977 1.049 0.117 RESID 93 (N): -0.524 0.135 -0.141 0.653 1.203 0.269 RESID 94 (E): 0.086 -0.089 -0.196 0.596 0.181 0.167 RESID 95 (I): -0.087 0.033 0.254 0.910 1.756 -0.058 RESID 96 (F): 3.484 0.132 -0.485 -0.537 -0.047 0.181 RESID 97 (S): 1.306 -0.350 0.501 1.684 0.726 0.206 RESID 98 (T): -2.227 -0.035 0.216 -1.136 -0.225 -0.105 RESID 99 (I): -0.465 -0.128 -0.507 -0.085 0.399 -0.368 RESID 100 (A): 1.991 -0.300 ----- 1.079 0.077 0.375 RESID 101 (A): -0.780 0.055 ----- 0.309 0.506 -0.213 RESID 102 (G): -2.829 ----- -0.019 0.451 ----- -0.320 RESID 103 (K): 0.018 -0.184 1.119 1.314 -0.915 -0.031 RESID 104 (D): 0.751 -0.008 -0.457 -0.669 -0.429 -0.058 RESID 105 (S): -2.354 -0.224 1.501 -0.113 0.075 -0.120 RESID 106 (I): -10.291 0.067 ----- -0.332 0.771 -0.330 RESID 107 (T): ----- 0.460 ----- -0.605 1.480 ----- RESID 108 (E): 1.089 0.012 ----- 0.332 0.275 -0.001 RESID 109 (T): 3.050 -0.154 ----- 1.532 0.109 -0.202 RESID 110 (D): 1.764 -0.253 ----- 0.307 -0.219 0.121 RESID 111 (M): -0.214 -0.620 ----- 1.254 0.714 -0.204 RESID 112 (Q): 0.967 -0.448 ----- 0.245 -0.043 -0.248 RESID 113 (K): 3.516 -0.119 ----- 0.944 0.208 0.605 RESID 114 (A): 0.383 -0.089 -0.422 -0.010 1.223 0.094 RESID 115 (G): 25.261 ----- 0.732 0.340 ----- 0.045 RESID 116 (M): -3.576 -0.190 0.287 0.701 1.483 -0.230 RESID 117 (S): -2.633 -0.297 -0.596 -0.420 1.238 0.102 RESID 118 (A): -0.499 -0.153 -9.006 0.500 0.008 0.118 RESID 119 (E): -0.125 -0.181 -9.292 0.899 0.581 -0.064 RESID 120 (Q): 2.058 -0.373 -0.370 1.133 0.098 0.026 RESID 121 (I): -0.395 -0.319 ----- 1.733 1.192 -0.067 RESID 122 (E): 0.234 -0.233 0.012 0.422 -0.353 0.038 RESID 123 (Y): 0.182 -0.188 0.053 0.186 -0.878 -0.093 RESID 124 (V): 3.071 -0.381 -6.927 0.458 0.162 -0.864 RESID 125 (K): 0.749 -0.896 ----- 1.166 0.958 -0.065 RESID 126 (A): -3.440 0.026 -0.129 -1.001 0.433 -0.008 RESID 127 (N): -1.371 0.069 -1.726 -0.235 2.326 -0.563 RESID 128 (L): 1.668 -0.199 ----- 1.941 -0.472 0.039 RESID 129 (P): ----- 0.163 0.976 -1.407 0.188 ----- RESID 130 (Q): -1.986 -0.323 ----- -0.164 2.304 -0.294 RESID 131 (K): -0.189 -0.067 0.152 0.738 3.322 0.219 RESID 132 (G): 9.000 ----- ----- ----- ----- 0.215 RESID 133 (D): ----- ----- ----- 0.790 -1.200 ----- RESID 134 (G): -2.645 ----- ----- 0.775 ----- 0.196 RESID 135 (Y): ----- 0.093 -0.617 1.194 2.254 ----- RESID 136 (D): -0.674 -0.327 -2.019 -0.448 0.690 0.318 RESID 137 (Y): -0.714 -0.037 0.235 0.087 0.900 -0.544 RESID 138 (A): 3.077 -0.071 ----- 2.384 1.323 0.216 RESID 139 (A): -4.008 -0.093 ----- -1.695 0.219 -0.151 RESID 140 (W): -0.388 0.091 -6.783 -2.840 0.403 -0.309 RESID 141 (V): 2.233 0.221 -0.496 -1.794 0.567 0.147 RESID 142 (K): 4.746 -0.004 ----- -0.476 -0.275 -0.797 RESID 143 (T): 1.191 0.247 ----- -2.000 3.117 -0.144 DATA CS_STAT_INFO N RMS: 3.620 ppm Count: 135 Average Difference: -0.368 +/- 3.615 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 145 Average Difference: 0.124 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 3.167 ppm Count: 104 Average Difference: 0.936 +/- 3.040 ppm DATA CS_STAT_INFO CA RMS: 1.197 ppm Count: 141 Average Difference: -0.065 +/- 1.200 ppm DATA CS_STAT_INFO CB RMS: 1.314 ppm Count: 129 Average Difference: -0.041 +/- 1.318 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 135 Average Difference: 0.077 +/- 0.558 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 175.066 3.834 RESID 2 (S): CA 57.200 57.200 59.245 -2.045 RESID 3 (S): N 121.400 121.400 118.380 3.020 RESID 3 (S): C 174.700 174.700 173.623 1.077 RESID 3 (S): CA 54.500 54.500 58.410 -3.910 RESID 3 (S): CB 63.800 63.800 62.288 1.512 RESID 3 (S): H 7.600 7.600 8.197 -0.597 RESID 4 (S): N 118.232 118.232 121.569 -3.337 RESID 4 (S): HA 4.352 4.352 4.576 -0.224 RESID 4 (S): C 175.000 175.000 175.266 -0.266 RESID 4 (S): CA 58.739 58.739 58.177 0.562 RESID 4 (S): CB 63.735 63.735 63.925 -0.190 RESID 4 (S): H 8.245 8.245 7.946 0.299 RESID 5 (G): N 111.015 111.015 113.724 -2.709 RESID 5 (G): C 175.900 175.900 173.671 2.229 RESID 5 (G): CA 45.178 45.178 45.766 -0.588 RESID 5 (G): H 8.282 8.282 8.657 -0.375 RESID 6 (V): N 119.582 119.582 120.789 -1.207 RESID 6 (V): HA 4.336 4.336 4.001 0.335 RESID 6 (V): CA 61.360 61.360 61.453 -0.092 RESID 6 (V): CB 33.324 33.324 32.196 1.128 RESID 6 (V): H 7.829 7.829 7.619 0.210 RESID 7 (T): N 118.152 118.152 122.131 -3.979 RESID 7 (T): HA 4.319 4.319 4.122 0.197 RESID 7 (T): CA 61.162 61.162 62.643 -1.481 RESID 7 (T): CB 71.098 71.098 70.597 0.501 RESID 7 (T): H 8.366 8.366 8.278 0.088 RESID 8 (A): N 124.443 124.443 130.193 -5.750 RESID 8 (A): HA 4.013 4.013 4.155 -0.142 RESID 8 (A): CA 55.321 55.321 54.761 0.560 RESID 8 (A): CB 17.954 17.954 18.913 -0.959 RESID 8 (A): H 8.796 8.796 8.773 0.023 RESID 9 (E): N 118.606 118.606 118.767 -0.161 RESID 9 (E): HA 3.922 3.922 3.971 -0.049 RESID 9 (E): C 169.300 169.300 178.778 -9.478 RESID 9 (E): CA 60.093 60.093 59.614 0.479 RESID 9 (E): CB 28.933 28.933 28.737 0.196 RESID 9 (E): H 8.646 8.646 8.214 0.432 RESID 10 (Q): N 121.225 121.225 119.207 2.018 RESID 10 (Q): HA 3.693 3.693 4.071 -0.378 RESID 10 (Q): C 177.800 177.800 178.376 -0.576 RESID 10 (Q): CA 58.328 58.328 58.946 -0.618 RESID 10 (Q): CB 28.672 28.672 28.697 -0.025 RESID 10 (Q): H 7.685 7.685 7.715 -0.030 RESID 11 (M): N 118.608 118.608 117.231 1.377 RESID 11 (M): HA 4.312 4.312 4.565 -0.253 RESID 11 (M): C 178.800 178.800 177.880 0.920 RESID 11 (M): CA 57.764 57.764 58.161 -0.397 RESID 11 (M): CB 30.911 30.911 31.822 -0.911 RESID 11 (M): H 8.346 8.346 8.060 0.286 RESID 12 (Q): N 118.886 118.886 119.787 -0.901 RESID 12 (Q): HA 4.054 4.054 4.264 -0.210 RESID 12 (Q): C 178.500 178.500 177.977 0.523 RESID 12 (Q): CA 58.776 58.776 58.449 0.327 RESID 12 (Q): CB 28.168 28.168 29.239 -1.071 RESID 12 (Q): H 7.737 7.737 7.792 -0.055 RESID 13 (E): N 121.503 121.503 119.819 1.684 RESID 13 (E): HA 4.057 4.057 4.259 -0.202 RESID 13 (E): C 170.100 170.100 178.879 -8.779 RESID 13 (E): CA 59.477 59.477 58.163 1.314 RESID 13 (E): CB 29.118 29.118 29.800 -0.682 RESID 13 (E): H 7.614 7.614 8.182 -0.568 RESID 14 (F): N 119.656 119.656 121.768 -2.112 RESID 14 (F): HA 5.120 5.120 4.361 0.759 RESID 14 (F): C 178.400 178.400 176.743 1.657 RESID 14 (F): CA 57.878 57.878 61.206 -3.328 RESID 14 (F): CB 37.830 37.830 39.096 -1.266 RESID 14 (F): H 8.661 8.661 8.664 -0.003 RESID 15 (K): N 121.752 121.752 118.640 3.112 RESID 15 (K): HA 4.030 4.030 1.535 2.495 RESID 15 (K): C 177.600 177.600 178.097 -0.497 RESID 15 (K): CA 59.095 59.095 57.352 1.743 RESID 15 (K): CB 32.008 32.008 31.032 0.976 RESID 15 (K): H 8.620 8.620 7.794 0.826 RESID 16 (Q): N 117.648 117.648 118.382 -0.734 RESID 16 (Q): HA 4.132 4.132 4.036 0.096 RESID 16 (Q): C 169.500 169.500 178.602 -9.102 RESID 16 (Q): CA 59.172 59.172 58.431 0.741 RESID 16 (Q): CB 28.548 28.548 28.223 0.325 RESID 16 (Q): H 7.994 7.994 7.617 0.377 RESID 17 (S): N 115.990 115.990 116.779 -0.789 RESID 17 (S): HA 4.353 4.353 4.334 0.019 RESID 17 (S): C 175.100 175.100 176.930 -1.830 RESID 17 (S): CA 61.404 61.404 62.096 -0.692 RESID 17 (S): CB 62.851 62.851 63.201 -0.350 RESID 17 (S): H 8.238 8.238 8.324 -0.086 RESID 18 (F): N 124.236 124.236 119.366 4.870 RESID 18 (F): HA 3.626 3.626 4.322 -0.696 RESID 18 (F): C 177.400 177.400 176.763 0.637 RESID 18 (F): CA 62.408 62.408 58.236 4.172 RESID 18 (F): CB 40.164 40.164 37.957 2.207 RESID 18 (F): H 8.605 8.605 8.412 0.193 RESID 19 (D): N 116.393 116.393 122.183 -5.790 RESID 19 (D): HA 4.297 4.297 4.555 -0.258 RESID 19 (D): C 178.900 178.900 177.755 1.145 RESID 19 (D): CA 57.151 57.151 56.586 0.565 RESID 19 (D): CB 40.100 40.100 41.520 -1.420 RESID 19 (D): H 8.539 8.539 7.885 0.654 RESID 20 (A): N 121.291 121.291 121.809 -0.518 RESID 20 (A): HA 3.865 3.865 4.114 -0.249 RESID 20 (A): C 169.300 169.300 178.855 -9.555 RESID 20 (A): CA 54.443 54.443 54.443 -0.000 RESID 20 (A): CB 17.830 17.830 19.001 -1.171 RESID 20 (A): H 7.600 7.600 8.122 -0.522 RESID 21 (F): N 114.007 114.007 115.544 -1.537 RESID 21 (F): HA 4.287 4.287 4.599 -0.312 RESID 21 (F): C 175.000 175.000 176.631 -1.631 RESID 21 (F): CA 59.469 59.469 59.079 0.390 RESID 21 (F): CB 39.508 39.508 40.151 -0.643 RESID 21 (F): H 7.308 7.308 7.970 -0.662 RESID 22 (D): N 122.514 122.514 116.968 5.546 RESID 22 (D): HA 4.402 4.402 4.444 -0.042 RESID 22 (D): C 177.500 177.500 177.665 -0.165 RESID 22 (D): CA 52.146 52.146 56.329 -4.183 RESID 22 (D): CB 38.170 38.170 38.303 -0.133 RESID 22 (D): H 7.356 7.356 8.843 -1.487 RESID 23 (G): N 111.760 111.760 105.778 5.982 RESID 23 (G): C 174.300 174.300 174.114 0.186 RESID 23 (G): CA 47.327 47.327 45.857 1.470 RESID 23 (G): H 7.578 7.578 8.283 -0.705 RESID 24 (N): N 113.459 113.459 116.921 -3.462 RESID 24 (N): HA 4.578 4.578 4.675 -0.097 RESID 24 (N): C 175.100 175.100 173.562 1.538 RESID 24 (N): CA 50.900 50.900 51.903 -1.003 RESID 24 (N): CB 36.737 36.737 39.257 -2.520 RESID 24 (N): H 7.506 7.506 7.457 0.049 RESID 25 (H): N 115.226 115.226 111.774 3.452 RESID 25 (H): HA 4.194 4.194 3.992 0.202 RESID 25 (H): C 174.100 174.100 174.399 -0.299 RESID 25 (H): CA 56.193 56.193 56.370 -0.177 RESID 25 (H): CB 26.312 26.312 26.597 -0.285 RESID 25 (H): H 7.567 7.567 7.577 -0.010 RESID 26 (D): N 118.449 118.449 122.764 -4.315 RESID 26 (D): HA 4.650 4.650 3.298 1.352 RESID 26 (D): CA 53.145 53.145 53.822 -0.677 RESID 26 (D): CB 40.831 40.831 39.583 1.248 RESID 26 (D): H 8.209 8.209 8.054 0.155 RESID 27 (G): N 113.412 113.412 105.680 7.732 RESID 27 (G): C 172.600 172.600 172.107 0.493 RESID 27 (G): CA 45.746 45.746 44.760 0.986 RESID 27 (G): H 10.418 10.418 7.631 2.787 RESID 28 (I): N 117.354 117.354 114.268 3.086 RESID 28 (I): HA 4.773 4.773 4.871 -0.098 RESID 28 (I): C 175.500 175.500 172.822 2.678 RESID 28 (I): CA 58.674 58.674 58.965 -0.291 RESID 28 (I): CB 42.992 42.992 41.691 1.301 RESID 28 (I): H 7.656 7.656 6.966 0.690 RESID 29 (L): N 126.371 126.371 121.492 4.879 RESID 29 (L): HA 5.405 5.405 4.589 0.816 RESID 29 (L): C 176.000 176.000 175.091 0.909 RESID 29 (L): CA 52.435 52.435 53.306 -0.870 RESID 29 (L): CB 41.776 41.776 45.624 -3.848 RESID 29 (L): H 8.920 8.920 8.704 0.216 RESID 30 (D): N 125.973 125.973 120.293 5.680 RESID 30 (D): HA 4.658 4.658 4.651 0.007 RESID 30 (D): C 174.700 174.700 176.678 -1.978 RESID 30 (D): CA 52.633 52.633 53.614 -0.981 RESID 30 (D): CB 40.606 40.606 42.823 -2.217 RESID 30 (D): H 9.230 9.230 8.462 0.768 RESID 31 (K): N 116.128 116.128 121.933 -5.805 RESID 31 (K): HA 3.583 3.583 3.730 -0.147 RESID 31 (K): C 170.100 170.100 178.866 -8.766 RESID 31 (K): CA 60.769 60.769 58.806 1.963 RESID 31 (K): CB 33.070 33.070 32.482 0.588 RESID 31 (K): H 8.140 8.140 8.560 -0.420 RESID 32 (L): N 120.781 120.781 120.437 0.344 RESID 32 (L): HA 4.126 4.126 3.891 0.235 RESID 32 (L): C 177.500 177.500 178.547 -1.047 RESID 32 (L): CA 57.668 57.668 58.377 -0.709 RESID 32 (L): CB 41.405 41.405 41.144 0.261 RESID 32 (L): H 8.005 8.005 9.001 -0.996 RESID 33 (E): N 124.356 124.356 117.484 6.872 RESID 33 (E): HA 4.113 4.113 4.028 0.085 RESID 33 (E): CA 59.037 59.037 58.909 0.128 RESID 33 (E): CB 31.189 31.189 28.859 2.330 RESID 33 (E): H 8.790 8.790 8.189 0.601 RESID 34 (F): N 118.327 118.327 121.999 -3.672 RESID 34 (F): HA 4.300 4.300 4.316 -0.016 RESID 34 (F): C 176.500 176.500 178.487 -1.987 RESID 34 (F): CA 59.766 59.766 59.583 0.183 RESID 34 (F): CB 36.975 36.975 39.161 -2.186 RESID 34 (F): H 9.487 9.487 8.493 0.994 RESID 35 (R): N 121.806 121.806 119.601 2.205 RESID 35 (R): HA 3.118 3.118 3.830 -0.712 RESID 35 (R): C 178.700 178.700 177.475 1.225 RESID 35 (R): CA 59.739 59.739 59.661 0.078 RESID 35 (R): CB 29.600 29.600 29.693 -0.093 RESID 35 (R): H 7.099 7.099 8.135 -1.036 RESID 36 (S): N 115.789 115.789 115.325 0.464 RESID 36 (S): HA 3.957 3.957 4.184 -0.227 RESID 36 (S): CA 61.673 61.673 61.816 -0.143 RESID 36 (S): CB 62.650 62.650 63.052 -0.402 RESID 36 (S): H 7.690 7.690 7.322 0.368 RESID 37 (C): N 123.683 123.683 122.000 1.683 RESID 37 (C): HA 2.067 2.067 4.188 -2.121 RESID 37 (C): CA 61.148 61.148 61.519 -0.371 RESID 37 (C): CB 26.027 26.027 26.226 -0.199 RESID 37 (C): H 7.528 7.528 8.765 -1.237 RESID 38 (L): N 117.642 117.642 121.221 -3.579 RESID 38 (L): HA 3.701 3.701 4.146 -0.445 RESID 38 (L): C 170.300 170.300 179.236 -8.936 RESID 38 (L): CA 58.198 58.198 57.841 0.357 RESID 38 (L): CB 41.143 41.143 41.005 0.138 RESID 38 (L): H 7.901 7.901 8.287 -0.386 RESID 39 (S): N 115.268 115.268 115.826 -0.558 RESID 39 (S): HA 4.118 4.118 4.844 -0.726 RESID 39 (S): C 178.300 178.300 177.188 1.112 RESID 39 (S): CA 61.488 61.488 60.547 0.941 RESID 39 (S): CB 62.551 62.551 62.912 -0.361 RESID 39 (S): H 8.344 8.344 7.838 0.506 RESID 40 (S): N 119.842 119.842 119.406 0.436 RESID 40 (S): HA 4.253 4.253 4.284 -0.031 RESID 40 (S): C 175.800 175.800 176.309 -0.509 RESID 40 (S): CA 61.687 61.687 61.654 0.033 RESID 40 (S): CB 63.050 63.050 63.409 -0.359 RESID 40 (S): H 7.900 7.900 8.358 -0.458 RESID 41 (M): N 117.799 117.799 117.878 -0.079 RESID 41 (M): HA 4.427 4.427 4.546 -0.119 RESID 41 (M): C 176.200 176.200 176.242 -0.042 RESID 41 (M): CA 56.154 56.154 55.574 0.580 RESID 41 (M): CB 34.320 34.320 33.118 1.202 RESID 41 (M): H 7.364 7.364 7.794 -0.430 RESID 42 (G): N 107.942 107.942 107.693 0.249 RESID 42 (G): C 175.100 175.100 174.459 0.641 RESID 42 (G): CA 46.107 46.107 46.202 -0.095 RESID 42 (G): H 7.741 7.741 7.912 -0.171 RESID 43 (L): N 118.548 118.548 119.532 -0.984 RESID 43 (L): HA 4.192 4.192 4.456 -0.264 RESID 43 (L): C 176.200 176.200 177.208 -1.008 RESID 43 (L): CA 55.772 55.772 56.349 -0.577 RESID 43 (L): CB 43.192 43.192 43.200 -0.008 RESID 43 (L): H 7.721 7.721 8.071 -0.350 RESID 44 (I): N 112.479 112.479 114.675 -2.196 RESID 44 (I): HA 4.327 4.327 4.423 -0.096 RESID 44 (I): C 174.200 174.200 173.990 0.210 RESID 44 (I): CA 58.969 58.969 60.281 -1.312 RESID 44 (I): CB 41.218 41.218 40.231 0.987 RESID 44 (I): H 7.024 7.024 7.794 -0.770 RESID 45 (D): N 123.389 123.389 127.225 -3.836 RESID 45 (D): HA 4.513 4.513 4.994 -0.481 RESID 45 (D): C 176.000 176.000 177.301 -1.301 RESID 45 (D): CA 54.284 54.284 51.694 2.590 RESID 45 (D): CB 41.201 41.201 45.238 -4.037 RESID 45 (D): H 8.424 8.424 8.405 0.019 RESID 46 (I): N 121.098 121.098 121.398 -0.300 RESID 46 (I): HA 3.875 3.875 4.089 -0.214 RESID 46 (I): C 175.500 175.500 175.439 0.061 RESID 46 (I): CA 61.644 61.644 61.225 0.419 RESID 46 (I): CB 38.912 38.912 36.391 2.521 RESID 46 (I): H 7.972 7.972 8.445 -0.473 RESID 47 (D): N 123.479 123.479 122.866 0.613 RESID 47 (D): HA 4.530 4.530 4.233 0.297 RESID 47 (D): C 176.000 176.000 176.606 -0.606 RESID 47 (D): CA 53.801 53.801 56.342 -2.541 RESID 47 (D): CB 41.216 41.216 40.663 0.553 RESID 47 (D): H 8.138 8.138 7.596 0.542 RESID 48 (F): N 122.260 122.260 120.652 1.608 RESID 48 (F): HA 4.534 4.534 4.657 -0.123 RESID 48 (F): C 176.400 176.400 174.925 1.475 RESID 48 (F): CA 58.067 58.067 57.209 0.858 RESID 48 (F): CB 39.188 39.188 38.335 0.853 RESID 48 (F): H 8.174 8.174 8.165 0.009 RESID 49 (T): N 115.040 115.040 116.332 -1.292 RESID 49 (T): HA 4.188 4.188 4.308 -0.120 RESID 49 (T): C 175.500 175.500 175.810 -0.310 RESID 49 (T): CA 62.578 62.578 63.061 -0.483 RESID 49 (T): CB 69.866 69.866 69.517 0.349 RESID 49 (T): H 8.251 8.251 8.036 0.215 RESID 50 (G): N 111.084 111.084 117.375 -6.291 RESID 50 (G): CA 45.502 45.502 45.297 0.205 RESID 50 (G): H 7.848 7.848 9.221 -1.373 RESID 51 (G): N 109.185 109.185 110.294 -1.109 RESID 51 (G): CA 45.027 45.027 44.469 0.558 RESID 51 (G): H 8.053 8.053 8.281 -0.228 RESID 52 (E): N 121.293 121.293 121.859 -0.566 RESID 52 (E): HA 4.180 4.180 4.163 0.017 RESID 52 (E): C 176.300 176.300 177.514 -1.214 RESID 52 (E): CA 56.886 56.886 58.561 -1.675 RESID 52 (E): CB 30.180 30.180 28.927 1.252 RESID 52 (E): H 8.283 8.283 8.447 -0.164 RESID 53 (D): N 123.950 123.950 119.941 4.009 RESID 53 (D): HA 4.619 4.619 4.401 0.218 RESID 53 (D): C 176.200 176.200 177.389 -1.189 RESID 53 (D): CA 54.205 54.205 57.005 -2.800 RESID 53 (D): CB 41.734 41.734 40.418 1.316 RESID 53 (D): H 8.653 8.653 8.575 0.078 RESID 54 (A): N 125.053 125.053 121.315 3.738 RESID 54 (A): HA 4.090 4.090 4.180 -0.090 RESID 54 (A): C 170.500 170.500 179.561 -9.061 RESID 54 (A): CA 55.025 55.025 54.637 0.388 RESID 54 (A): CB 18.681 18.681 18.393 0.288 RESID 54 (A): H 8.274 8.274 7.915 0.359 RESID 55 (Q): N 119.004 119.004 119.701 -0.697 RESID 55 (Q): HA 4.059 4.059 4.044 0.015 RESID 55 (Q): C 178.700 178.700 178.088 0.612 RESID 55 (Q): CA 58.824 58.824 58.586 0.238 RESID 55 (Q): CB 28.216 28.216 28.493 -0.277 RESID 55 (Q): H 8.223 8.223 8.297 -0.074 RESID 56 (Y): N 120.546 120.546 119.206 1.340 RESID 56 (Y): HA 4.151 4.151 4.170 -0.019 RESID 56 (Y): C 176.600 176.600 177.240 -0.640 RESID 56 (Y): CA 60.802 60.802 60.626 0.176 RESID 56 (Y): CB 37.560 37.560 38.722 -1.162 RESID 56 (Y): H 8.210 8.210 7.843 0.367 RESID 57 (D): N 119.988 119.988 120.717 -0.729 RESID 57 (D): HA 3.835 3.835 4.482 -0.647 RESID 57 (D): C 178.100 178.100 178.328 -0.228 RESID 57 (D): CA 58.013 58.013 58.176 -0.163 RESID 57 (D): CB 40.070 40.070 40.794 -0.724 RESID 57 (D): H 8.399 8.399 8.485 -0.086 RESID 58 (A): N 120.051 120.051 120.270 -0.219 RESID 58 (A): HA 4.055 4.055 4.210 -0.155 RESID 58 (A): C 170.300 170.300 178.976 -8.676 RESID 58 (A): CA 55.069 55.069 54.506 0.563 RESID 58 (A): CB 17.960 17.960 18.487 -0.527 RESID 58 (A): H 7.311 7.311 8.043 -0.732 RESID 59 (I): N 120.713 120.713 118.732 1.981 RESID 59 (I): HA 3.673 3.673 3.707 -0.034 RESID 59 (I): C 177.900 177.900 177.210 0.690 RESID 59 (I): CA 65.433 65.433 64.699 0.734 RESID 59 (I): CB 38.891 38.891 38.248 0.643 RESID 59 (I): H 7.491 7.491 7.363 0.128 RESID 60 (Y): N 120.054 120.054 120.771 -0.717 RESID 60 (Y): HA 3.616 3.616 4.048 -0.432 RESID 60 (Y): C 178.300 178.300 177.649 0.651 RESID 60 (Y): CA 62.789 62.789 61.462 1.327 RESID 60 (Y): CB 37.908 37.908 38.227 -0.319 RESID 60 (Y): H 8.579 8.579 8.266 0.313 RESID 61 (N): N 118.196 118.196 116.182 2.014 RESID 61 (N): HA 4.069 4.069 4.144 -0.075 RESID 61 (N): C 177.400 177.400 177.416 -0.016 RESID 61 (N): CA 56.137 56.137 55.551 0.586 RESID 61 (N): CB 37.892 37.892 38.010 -0.117 RESID 61 (N): H 8.423 8.423 8.586 -0.163 RESID 62 (N): N 119.601 119.601 118.256 1.345 RESID 62 (N): HA 4.386 4.386 4.556 -0.170 RESID 62 (N): CA 55.792 55.792 55.040 0.752 RESID 62 (N): CB 38.785 38.785 39.167 -0.382 RESID 62 (N): H 7.842 7.842 7.613 0.229 RESID 63 (V): N 119.736 119.736 113.582 6.154 RESID 63 (V): HA 3.578 3.578 4.034 -0.456 RESID 63 (V): CA 65.435 65.435 64.177 1.258 RESID 63 (V): CB 31.940 31.940 32.012 -0.072 RESID 63 (V): H 8.236 8.236 7.662 0.574 RESID 64 (T): N 106.873 106.873 111.034 -4.161 RESID 64 (T): HA 3.741 3.741 4.783 -1.042 RESID 64 (T): C 176.700 176.700 174.174 2.526 RESID 64 (T): CA 63.553 63.553 61.057 2.496 RESID 64 (T): CB 69.964 69.964 70.013 -0.049 RESID 64 (T): H 7.489 7.489 7.399 0.090 RESID 65 (K): N 117.048 117.048 126.549 -9.501 RESID 65 (K): HA 3.834 3.834 4.371 -0.537 RESID 65 (K): C 176.900 176.900 177.467 -0.567 RESID 65 (K): CA 57.080 57.080 57.562 -0.482 RESID 65 (K): CB 30.114 30.114 32.821 -2.707 RESID 65 (K): H 7.486 7.486 9.356 -1.870 RESID 66 (G): N 105.864 105.864 105.681 0.183 RESID 66 (G): C 175.300 175.300 173.834 1.466 RESID 66 (G): CA 45.113 45.113 45.145 -0.032 RESID 66 (G): H 7.916 7.916 8.257 -0.341 RESID 67 (E): N 120.432 120.432 118.962 1.470 RESID 67 (E): HA 4.199 4.199 4.535 -0.336 RESID 67 (E): C 175.900 175.900 174.876 1.024 RESID 67 (E): CA 56.148 56.148 54.440 1.708 RESID 67 (E): CB 30.096 30.096 31.516 -1.420 RESID 67 (E): H 7.497 7.497 7.786 -0.289 RESID 68 (N): N 119.053 119.053 118.438 0.615 RESID 68 (N): HA 4.684 4.684 4.666 0.018 RESID 68 (N): C 174.600 174.600 174.139 0.461 RESID 68 (N): CA 53.020 53.020 52.601 0.419 RESID 68 (N): CB 37.355 37.355 39.628 -2.273 RESID 68 (N): H 8.575 8.575 8.431 0.144 RESID 69 (G): N 110.097 110.097 110.500 -0.403 RESID 69 (G): C 171.800 171.800 172.982 -1.182 RESID 69 (G): CA 43.903 43.903 44.868 -0.965 RESID 69 (G): H 7.195 7.195 8.338 -1.143 RESID 70 (V): N 121.816 121.816 117.111 4.705 RESID 70 (V): HA 3.542 3.542 4.561 -1.019 RESID 70 (V): C 175.200 175.200 174.262 0.938 RESID 70 (V): CA 62.807 62.807 59.976 2.831 RESID 70 (V): CB 32.625 32.625 30.629 1.996 RESID 70 (V): H 9.166 9.166 8.284 0.882 RESID 71 (S): N 124.469 124.469 121.303 3.166 RESID 71 (S): HA 4.719 4.719 5.045 -0.326 RESID 71 (S): C 174.700 174.700 175.749 -1.049 RESID 71 (S): CA 56.645 56.645 55.576 1.069 RESID 71 (S): CB 65.072 65.072 65.366 -0.294 RESID 71 (S): H 8.748 8.748 7.972 0.776 RESID 72 (F): N 123.011 123.011 120.671 2.340 RESID 72 (F): HA 3.637 3.637 4.262 -0.625 RESID 72 (F): C 176.800 176.800 177.929 -1.129 RESID 72 (F): CA 61.722 61.722 63.185 -1.463 RESID 72 (F): CB 38.009 38.009 38.745 -0.736 RESID 72 (F): H 9.167 9.167 8.710 0.457 RESID 73 (D): N 116.787 116.787 118.634 -1.847 RESID 73 (D): HA 3.941 3.941 4.382 -0.441 RESID 73 (D): C 178.900 178.900 177.692 1.208 RESID 73 (D): CA 57.564 57.564 57.922 -0.358 RESID 73 (D): CB 40.400 40.400 40.857 -0.457 RESID 73 (D): H 8.256 8.256 8.570 -0.314 RESID 74 (N): N 119.445 119.445 117.546 1.899 RESID 74 (N): HA 4.452 4.452 4.414 0.038 RESID 74 (N): C 177.600 177.600 177.685 -0.085 RESID 74 (N): CA 55.282 55.282 56.002 -0.720 RESID 74 (N): CB 37.071 37.071 38.003 -0.932 RESID 74 (N): H 7.566 7.566 8.556 -0.990 RESID 75 (Y): N 125.730 125.730 120.743 4.987 RESID 75 (Y): HA 3.835 3.835 4.137 -0.302 RESID 75 (Y): C 176.200 176.200 177.025 -0.825 RESID 75 (Y): CA 62.040 62.040 61.365 0.674 RESID 75 (Y): CB 38.956 38.956 38.481 0.475 RESID 75 (Y): H 8.566 8.566 8.424 0.142 RESID 76 (V): N 119.563 119.563 120.688 -1.125 RESID 76 (V): HA 2.514 2.514 3.140 -0.626 RESID 76 (V): C 177.100 177.100 177.753 -0.653 RESID 76 (V): CA 66.698 66.698 65.789 0.909 RESID 76 (V): CB 31.477 31.477 31.235 0.242 RESID 76 (V): H 8.183 8.183 7.507 0.676 RESID 77 (Q): N 116.604 116.604 118.490 -1.886 RESID 77 (Q): HA 3.666 3.666 4.201 -0.535 RESID 77 (Q): C 177.700 177.700 176.977 0.723 RESID 77 (Q): CA 58.942 58.942 58.077 0.865 RESID 77 (Q): CB 28.026 28.026 28.967 -0.941 RESID 77 (Q): H 7.252 7.252 8.481 -1.229 RESID 78 (Y): N 119.637 119.637 118.968 0.669 RESID 78 (Y): HA 4.089 4.089 4.200 -0.111 RESID 78 (Y): C 177.300 177.300 176.731 0.569 RESID 78 (Y): CA 61.104 61.104 60.434 0.671 RESID 78 (Y): CB 38.676 38.676 38.707 -0.031 RESID 78 (Y): H 7.546 7.546 7.453 0.093 RESID 79 (M): N 117.108 117.108 117.568 -0.460 RESID 79 (M): HA 3.733 3.733 3.611 0.122 RESID 79 (M): C 169.500 169.500 177.832 -8.332 RESID 79 (M): CA 55.881 55.881 57.648 -1.766 RESID 79 (M): CB 31.061 31.061 33.080 -2.019 RESID 79 (M): H 8.167 8.167 7.661 0.506 RESID 80 (K): N 120.568 120.568 119.822 0.746 RESID 80 (K): HA 3.958 3.958 3.974 -0.016 RESID 80 (K): C 178.100 178.100 178.939 -0.839 RESID 80 (K): CA 58.844 58.844 59.793 -0.949 RESID 80 (K): CB 32.027 32.027 32.181 -0.154 RESID 80 (K): H 8.287 8.287 8.231 0.056 RESID 81 (E): N 119.434 119.434 116.548 2.886 RESID 81 (E): HA 3.987 3.987 4.133 -0.146 RESID 81 (E): C 178.400 178.400 179.005 -0.605 RESID 81 (E): CA 58.205 58.205 58.656 -0.451 RESID 81 (E): CB 29.297 29.297 28.687 0.610 RESID 81 (E): H 7.466 7.466 8.092 -0.626 RESID 82 (K): N 119.075 119.075 115.846 3.229 RESID 82 (K): HA 3.944 3.944 4.353 -0.409 RESID 82 (K): CA 56.567 56.567 56.602 -0.035 RESID 82 (K): CB 31.055 31.055 32.530 -1.475 RESID 82 (K): H 7.665 7.665 7.537 0.128 RESID 83 (N): N 118.984 118.984 117.016 1.968 RESID 83 (N): HA 4.533 4.533 4.563 -0.030 RESID 83 (N): C 177.400 177.400 176.376 1.024 RESID 83 (N): CA 54.286 54.286 55.227 -0.941 RESID 83 (N): CB 39.094 39.094 39.751 -0.657 RESID 83 (N): H 7.873 7.873 7.648 0.225 RESID 84 (D): N 121.016 121.016 119.476 1.540 RESID 84 (D): HA 4.482 4.482 4.535 -0.053 RESID 84 (D): CA 54.956 54.956 56.848 -1.892 RESID 84 (D): CB 40.994 40.994 41.218 -0.224 RESID 84 (D): H 7.934 7.934 8.480 -0.546 RESID 85 (E): N 120.466 120.466 119.378 1.088 RESID 85 (E): HA 4.107 4.107 4.311 -0.204 RESID 85 (E): CA 56.722 56.722 57.073 -0.351 RESID 85 (E): CB 30.231 30.231 30.115 0.116 RESID 85 (E): H 7.866 7.866 8.237 -0.371 RESID 86 (N): N 120.117 120.117 119.108 1.009 RESID 86 (N): HA 4.752 4.752 5.192 -0.440 RESID 86 (N): CA 51.239 51.239 51.130 0.109 RESID 86 (N): CB 38.680 38.680 39.150 -0.470 RESID 86 (N): H 8.025 8.025 7.859 0.166 RESID 87 (P): HA 4.358 4.358 4.367 -0.009 RESID 87 (P): CA 62.726 62.726 63.405 -0.679 RESID 87 (P): CB 31.865 31.865 32.112 -0.247 RESID 88 (S): N 117.728 117.728 113.673 4.055 RESID 88 (S): CA 56.104 56.104 56.962 -0.858 RESID 88 (S): CB 63.529 63.529 62.221 1.308 RESID 88 (S): H 8.127 8.127 8.166 -0.039 RESID 89 (P): HA 4.118 4.118 4.250 -0.132 RESID 89 (P): C 178.100 178.100 177.719 0.381 RESID 89 (P): CA 65.267 65.267 64.807 0.460 RESID 89 (P): CB 31.768 31.768 31.898 -0.130 RESID 90 (E): N 118.598 118.598 118.660 -0.062 RESID 90 (E): HA 4.013 4.013 4.140 -0.127 RESID 90 (E): C 178.500 178.500 178.681 -0.181 RESID 90 (E): CA 59.204 59.204 59.218 -0.014 RESID 90 (E): CB 29.188 29.188 27.497 1.691 RESID 90 (E): H 8.457 8.457 8.730 -0.273 RESID 91 (Q): N 120.629 120.629 119.935 0.694 RESID 91 (Q): HA 4.060 4.060 3.980 0.080 RESID 91 (Q): C 178.200 178.200 178.408 -0.208 RESID 91 (Q): CA 57.928 57.928 58.666 -0.738 RESID 91 (Q): CB 28.938 28.938 28.526 0.412 RESID 91 (Q): H 7.823 7.823 8.019 -0.196 RESID 92 (L): N 120.262 120.262 118.589 1.673 RESID 92 (L): HA 3.701 3.701 4.409 -0.708 RESID 92 (L): C 177.700 177.700 178.055 -0.355 RESID 92 (L): CA 57.184 57.184 57.086 0.098 RESID 92 (L): CB 41.137 41.137 41.900 -0.763 RESID 92 (L): H 7.962 7.962 7.919 0.043 RESID 93 (N): N 117.378 117.378 116.718 0.660 RESID 93 (N): HA 4.401 4.401 4.642 -0.241 RESID 93 (N): C 177.600 177.600 176.603 0.997 RESID 93 (N): CA 56.630 56.630 55.100 1.530 RESID 93 (N): CB 38.732 38.732 38.918 -0.186 RESID 93 (N): H 8.258 8.258 7.834 0.424 RESID 94 (E): N 120.196 120.196 120.037 0.159 RESID 94 (E): HA 4.032 4.032 4.364 -0.332 RESID 94 (E): C 178.800 178.800 178.970 -0.170 RESID 94 (E): CA 59.097 59.097 58.743 0.354 RESID 94 (E): CB 29.446 29.446 30.780 -1.334 RESID 94 (E): H 7.732 7.732 8.259 -0.527 RESID 95 (I): N 120.690 120.690 120.965 -0.275 RESID 95 (I): HA 3.746 3.746 3.937 -0.191 RESID 95 (I): C 178.500 178.500 177.498 1.002 RESID 95 (I): CA 64.361 64.361 62.029 2.333 RESID 95 (I): CB 38.351 38.351 36.694 1.657 RESID 95 (I): H 7.655 7.655 8.593 -0.938 RESID 96 (F): N 119.593 119.593 119.872 -0.279 RESID 96 (F): HA 4.208 4.208 4.119 0.089 RESID 96 (F): C 177.500 177.500 176.910 0.590 RESID 96 (F): CA 58.841 58.841 61.193 -2.352 RESID 96 (F): CB 37.592 37.592 38.846 -1.254 RESID 96 (F): H 8.372 8.372 8.027 0.345 RESID 97 (S): N 113.979 113.979 113.660 0.319 RESID 97 (S): HA 4.131 4.131 4.445 -0.314 RESID 97 (S): C 175.900 175.900 176.350 -0.450 RESID 97 (S): CA 61.348 61.348 60.748 0.600 RESID 97 (S): CB 63.133 63.133 62.878 0.255 RESID 97 (S): H 8.066 8.066 8.070 -0.004 RESID 98 (T): N 114.590 114.590 119.223 -4.633 RESID 98 (T): HA 4.218 4.218 4.253 -0.035 RESID 98 (T): C 176.000 176.000 175.854 0.146 RESID 98 (T): CA 64.178 64.178 65.672 -1.494 RESID 98 (T): CB 69.359 69.359 69.288 0.071 RESID 98 (T): H 7.558 7.558 7.765 -0.207 RESID 99 (I): N 119.971 119.971 118.539 1.432 RESID 99 (I): HA 4.022 4.022 4.194 -0.172 RESID 99 (I): C 176.200 176.200 174.946 1.254 RESID 99 (I): CA 62.832 62.832 61.180 1.652 RESID 99 (I): CB 38.723 38.723 37.514 1.210 RESID 99 (I): H 7.710 7.710 7.694 0.016 RESID 100 (A): N 124.270 124.270 122.184 2.086 RESID 100 (A): HA 4.118 4.118 4.401 -0.283 RESID 100 (A): CA 52.661 52.661 52.988 -0.327 RESID 100 (A): CB 18.923 18.923 19.320 -0.397 RESID 100 (A): H 8.022 8.022 7.148 0.874 RESID 101 (A): N 121.274 121.274 127.631 -6.357 RESID 101 (A): HA 4.109 4.109 4.541 -0.432 RESID 101 (A): CA 53.408 53.408 51.719 1.689 RESID 101 (A): CB 18.232 18.232 17.948 0.284 RESID 101 (A): H 7.453 7.453 8.971 -1.518 RESID 102 (G): N 108.895 108.895 108.954 -0.059 RESID 102 (G): C 174.400 174.400 173.659 0.741 RESID 102 (G): CA 45.494 45.494 44.688 0.806 RESID 102 (G): H 8.505 8.505 7.726 0.779 RESID 103 (K): N 120.273 120.273 123.093 -2.820 RESID 103 (K): HA 4.492 4.492 4.704 -0.212 RESID 103 (K): C 176.400 176.400 176.382 0.018 RESID 103 (K): CA 55.928 55.928 55.239 0.689 RESID 103 (K): CB 33.927 33.927 34.153 -0.226 RESID 103 (K): H 7.840 7.840 7.622 0.218 RESID 104 (D): N 120.706 120.706 122.207 -1.501 RESID 104 (D): HA 4.499 4.499 4.464 0.035 RESID 104 (D): C 175.300 175.300 176.315 -1.015 RESID 104 (D): CA 54.989 54.989 57.180 -2.191 RESID 104 (D): CB 41.292 41.292 40.844 0.448 RESID 104 (D): H 8.533 8.533 8.941 -0.408 RESID 105 (S): N 111.957 111.957 114.276 -2.319 RESID 105 (S): HA 4.798 4.798 4.757 0.041 RESID 105 (S): C 174.400 174.400 173.334 1.066 RESID 105 (S): CA 57.085 57.085 57.587 -0.502 RESID 105 (S): CB 64.825 64.825 63.861 0.964 RESID 105 (S): H 7.593 7.593 7.913 -0.320 RESID 106 (I): N 117.998 117.998 128.068 -10.070 RESID 106 (I): HA 4.881 4.881 4.478 0.403 RESID 106 (I): CA 58.828 58.828 60.271 -1.443 RESID 106 (I): CB 41.368 41.368 39.531 1.837 RESID 106 (I): H 8.603 8.603 7.928 0.675 RESID 107 (T): HA 4.861 4.861 4.825 0.036 RESID 107 (T): CA 59.889 59.889 60.774 -0.885 RESID 107 (T): CB 72.297 72.297 70.760 1.537 RESID 108 (E): N 122.308 122.308 121.797 0.511 RESID 108 (E): HA 3.977 3.977 4.095 -0.118 RESID 108 (E): CA 60.890 60.890 60.184 0.706 RESID 108 (E): CB 29.526 29.526 29.708 -0.182 RESID 108 (E): H 9.466 9.466 10.114 -0.648 RESID 109 (T): N 115.054 115.054 114.507 0.547 RESID 109 (T): HA 3.996 3.996 4.081 -0.085 RESID 109 (T): CA 66.447 66.447 67.366 -0.919 RESID 109 (T): CB 68.440 68.440 68.413 0.027 RESID 109 (T): H 8.056 8.056 7.991 0.065 RESID 110 (D): N 122.782 122.782 122.290 0.492 RESID 110 (D): HA 4.239 4.239 4.588 -0.349 RESID 110 (D): CA 57.660 57.660 56.564 1.096 RESID 110 (D): CB 41.009 41.009 40.778 0.231 RESID 110 (D): H 7.724 7.724 8.160 -0.436 RESID 111 (M): N 118.815 118.815 119.805 -0.990 RESID 111 (M): HA 3.697 3.697 3.902 -0.205 RESID 111 (M): CA 60.349 60.349 59.544 0.805 RESID 111 (M): CB 34.330 34.330 32.699 1.631 RESID 111 (M): H 7.838 7.838 8.105 -0.267 RESID 112 (Q): N 119.936 119.936 117.008 2.928 RESID 112 (Q): HA 4.003 4.003 3.918 0.085 RESID 112 (Q): CA 58.941 58.941 58.597 0.344 RESID 112 (Q): CB 28.308 28.308 28.378 -0.070 RESID 112 (Q): H 8.306 8.306 8.499 -0.193 RESID 113 (K): N 122.060 122.060 120.565 1.495 RESID 113 (K): HA 3.978 3.978 3.993 -0.015 RESID 113 (K): CA 58.991 58.991 58.556 0.435 RESID 113 (K): CB 32.169 32.169 32.373 -0.204 RESID 113 (K): H 8.372 8.372 7.911 0.461 RESID 114 (A): N 119.673 119.673 118.351 1.322 RESID 114 (A): HA 4.253 4.253 4.269 -0.016 RESID 114 (A): C 177.400 177.400 177.867 -0.467 RESID 114 (A): CA 52.116 52.116 51.866 0.250 RESID 114 (A): CB 19.202 19.202 18.310 0.892 RESID 114 (A): H 7.403 7.403 7.377 0.026 RESID 115 (G): N 131.200 131.200 107.714 23.486 RESID 115 (G): C 175.300 175.300 174.655 0.645 RESID 115 (G): CA 45.484 45.484 45.980 -0.496 RESID 115 (G): H 7.735 7.735 7.678 0.057 RESID 116 (M): N 118.811 118.811 118.427 0.384 RESID 116 (M): HA 4.225 4.225 4.754 -0.529 RESID 116 (M): C 175.600 175.600 176.394 -0.794 RESID 116 (M): CA 56.950 56.950 55.033 1.917 RESID 116 (M): CB 33.851 33.851 34.938 -1.087 RESID 116 (M): H 7.489 7.489 7.387 0.102 RESID 117 (S): N 118.393 118.393 116.352 2.041 RESID 117 (S): HA 4.374 4.374 4.469 -0.095 RESID 117 (S): C 174.800 174.800 175.948 -1.148 RESID 117 (S): CA 56.930 56.930 58.170 -1.240 RESID 117 (S): CB 65.623 65.623 63.886 1.737 RESID 117 (S): H 8.537 8.537 8.595 -0.058 RESID 118 (A): N 124.185 124.185 128.308 -4.123 RESID 118 (A): HA 3.946 3.946 3.935 0.011 RESID 118 (A): C 170.200 170.200 179.151 -8.951 RESID 118 (A): CA 55.627 55.627 55.014 0.613 RESID 118 (A): CB 17.964 17.964 18.343 -0.379 RESID 118 (A): H 8.824 8.824 8.753 0.071 RESID 119 (E): N 117.484 117.484 118.283 -0.799 RESID 119 (E): HA 3.954 3.954 3.987 -0.033 RESID 119 (E): C 169.700 169.700 178.842 -9.142 RESID 119 (E): CA 60.016 60.016 59.494 0.522 RESID 119 (E): CB 28.990 28.990 29.319 -0.329 RESID 119 (E): H 8.747 8.747 8.525 0.222 RESID 120 (Q): N 121.575 121.575 117.438 4.137 RESID 120 (Q): HA 3.932 3.932 4.189 -0.257 RESID 120 (Q): C 177.900 177.900 178.654 -0.754 RESID 120 (Q): CA 59.022 59.022 57.774 1.248 RESID 120 (Q): CB 28.870 28.870 28.372 0.498 RESID 120 (Q): H 7.716 7.716 7.967 -0.251 RESID 121 (I): N 120.829 120.829 121.538 -0.709 RESID 121 (I): HA 3.511 3.511 3.655 -0.144 RESID 121 (I): CA 65.948 65.948 65.291 0.657 RESID 121 (I): CB 38.026 38.026 37.676 0.350 RESID 121 (I): H 8.282 8.282 7.575 0.707 RESID 122 (E): N 119.183 119.183 117.395 1.788 RESID 122 (E): HA 3.760 3.760 4.037 -0.277 RESID 122 (E): C 178.900 178.900 178.893 0.007 RESID 122 (E): CA 59.188 59.188 58.277 0.911 RESID 122 (E): CB 28.963 28.963 28.818 0.145 RESID 122 (E): H 8.192 8.192 8.417 -0.225 RESID 123 (Y): N 120.766 120.766 121.751 -0.985 RESID 123 (Y): HA 4.010 4.010 4.176 -0.166 RESID 123 (Y): C 177.700 177.700 177.351 0.349 RESID 123 (Y): CA 61.797 61.797 61.663 0.134 RESID 123 (Y): CB 37.919 37.919 38.459 -0.540 RESID 123 (Y): H 7.637 7.637 7.621 0.016 RESID 124 (V): N 122.269 122.269 119.314 2.955 RESID 124 (V): HA 3.139 3.139 3.404 -0.265 RESID 124 (V): C 170.900 170.900 177.714 -6.814 RESID 124 (V): CA 67.172 67.172 66.963 0.209 RESID 124 (V): CB 31.308 31.308 31.286 0.022 RESID 124 (V): H 7.976 7.976 8.367 -0.391 RESID 125 (K): N 117.140 117.140 116.724 0.416 RESID 125 (K): HA 3.189 3.189 3.667 -0.478 RESID 125 (K): CA 58.878 58.878 58.464 0.414 RESID 125 (K): CB 32.179 32.179 32.184 -0.005 RESID 125 (K): H 7.967 7.967 7.799 0.168 RESID 126 (A): N 118.076 118.076 119.130 -1.054 RESID 126 (A): HA 4.174 4.174 4.418 -0.244 RESID 126 (A): C 178.500 178.500 178.303 0.197 RESID 126 (A): CA 52.910 52.910 53.411 -0.501 RESID 126 (A): CB 19.425 19.425 19.279 0.146 RESID 126 (A): H 7.386 7.386 7.545 -0.159 RESID 127 (N): N 114.608 114.608 115.815 -1.207 RESID 127 (N): HA 4.647 4.647 4.789 -0.142 RESID 127 (N): C 173.900 173.900 175.162 -1.262 RESID 127 (N): CA 54.749 54.749 53.832 0.917 RESID 127 (N): CB 41.696 41.696 40.661 1.035 RESID 127 (N): H 7.276 7.276 7.722 -0.446 RESID 128 (L): N 122.909 122.909 121.241 1.668 RESID 128 (L): HA 4.529 4.529 4.807 -0.278 RESID 128 (L): CA 53.867 53.867 51.780 2.087 RESID 128 (L): CB 41.539 41.539 42.881 -1.342 RESID 128 (L): H 7.985 7.985 8.011 -0.026 RESID 129 (P): HA 4.448 4.448 4.789 -0.341 RESID 129 (P): C 177.500 177.500 175.857 1.643 RESID 129 (P): CA 62.193 62.193 62.102 0.091 RESID 129 (P): CB 32.142 32.142 32.738 -0.596 RESID 130 (Q): N 122.257 122.257 119.371 2.886 RESID 130 (Q): HA 4.110 4.110 4.492 -0.382 RESID 130 (Q): CA 56.201 56.201 53.566 2.635 RESID 130 (Q): CB 30.013 30.013 29.686 0.327 RESID 130 (Q): H 8.493 8.493 8.278 0.215 RESID 131 (K): N 125.905 125.905 122.968 2.937 RESID 131 (K): HA 4.181 4.181 4.275 -0.094 RESID 131 (K): C 176.400 176.400 177.018 -0.618 RESID 131 (K): CA 56.137 56.137 55.556 0.581 RESID 131 (K): CB 35.078 35.078 30.860 4.218 RESID 131 (K): H 8.180 8.180 8.607 -0.427 RESID 132 (G): N 123.073 123.073 114.745 8.328 RESID 132 (G): H 8.071 8.071 8.473 -0.402 RESID 133 (D): CA 54.013 54.013 53.141 0.872 RESID 133 (D): CB 40.622 40.622 42.955 -2.333 RESID 134 (G): N 108.689 108.689 109.480 -0.791 RESID 134 (G): CA 45.194 45.194 44.792 0.402 RESID 134 (G): H 7.729 7.729 8.012 -0.283 RESID 135 (Y): HA 4.723 4.723 4.773 -0.050 RESID 135 (Y): C 175.300 175.300 175.406 -0.106 RESID 135 (Y): CA 58.138 58.138 58.303 -0.165 RESID 135 (Y): CB 40.943 40.943 38.602 2.341 RESID 136 (D): N 122.768 122.768 124.518 -1.750 RESID 136 (D): HA 4.547 4.547 5.105 -0.558 RESID 136 (D): C 175.100 175.100 177.521 -2.421 RESID 136 (D): CA 52.882 52.882 52.720 0.162 RESID 136 (D): CB 41.308 41.308 42.261 -0.953 RESID 136 (D): H 8.737 8.737 8.751 -0.014 RESID 137 (Y): N 124.052 124.052 124.329 -0.277 RESID 137 (Y): HA 4.218 4.218 4.379 -0.161 RESID 137 (Y): C 176.000 176.000 175.635 0.365 RESID 137 (Y): CA 58.786 58.786 59.854 -1.068 RESID 137 (Y): CB 38.481 38.481 37.501 0.980 RESID 137 (Y): H 7.526 7.526 8.249 -0.723 RESID 138 (A): N 124.484 124.484 121.313 3.171 RESID 138 (A): HA 3.867 3.867 4.115 -0.248 RESID 138 (A): CA 54.520 54.520 53.276 1.244 RESID 138 (A): CB 18.142 18.142 17.360 0.782 RESID 138 (A): H 7.839 7.839 8.147 -0.308 RESID 139 (A): N 119.418 119.418 121.762 -2.344 RESID 139 (A): HA 4.070 4.070 4.136 -0.066 RESID 139 (A): CA 53.304 53.304 55.045 -1.741 RESID 139 (A): CB 18.856 18.856 18.361 0.495 RESID 139 (A): H 7.632 7.632 7.965 -0.333 RESID 140 (W): N 119.411 119.411 120.430 -1.019 RESID 140 (W): HA 4.443 4.443 4.571 -0.128 RESID 140 (W): C 169.900 169.900 178.709 -8.809 RESID 140 (W): CA 58.403 58.403 60.348 -1.945 RESID 140 (W): CB 30.053 30.053 30.206 -0.152 RESID 140 (W): H 7.618 7.618 7.618 0.000 RESID 141 (V): N 119.003 119.003 117.900 1.103 RESID 141 (V): HA 3.788 3.788 3.512 0.276 RESID 141 (V): C 177.600 177.600 177.128 0.472 RESID 141 (V): CA 62.843 62.843 65.163 -2.320 RESID 141 (V): CB 32.438 32.438 31.242 1.196 RESID 141 (V): H 7.715 7.715 7.681 0.034 RESID 142 (K): N 123.396 123.396 119.509 3.887 RESID 142 (K): HA 4.183 4.183 4.386 -0.203 RESID 142 (K): CA 56.610 56.610 55.696 0.914 RESID 142 (K): CB 32.952 32.952 31.913 1.039 RESID 142 (K): H 7.655 7.655 8.007 -0.352 RESID 143 (T): N 114.838 114.838 114.658 0.180 RESID 143 (T): HA 4.262 4.262 4.138 0.124 RESID 143 (T): CA 61.601 61.601 64.891 -3.290 RESID 143 (T): CB 69.843 69.843 68.771 1.072 RESID 143 (T): H 7.904 7.904 7.525 0.379 N HA C CA CB H RESID 3 (S): 3.020 ----- 1.077 -3.910 1.512 -0.597 RESID 4 (S): -3.337 -0.224 -0.266 0.562 -0.190 0.299 RESID 5 (G): -2.709 ----- 2.229 -0.588 ----- -0.375 RESID 6 (V): -1.207 0.335 ----- -0.092 1.128 0.210 RESID 7 (T): -3.979 0.197 ----- -1.481 0.501 0.088 RESID 8 (A): -5.750 -0.142 ----- 0.560 -0.959 0.023 RESID 9 (E): -0.161 -0.049 -9.478 0.479 0.196 0.432 RESID 10 (Q): 2.018 -0.378 -0.576 -0.618 -0.025 -0.030 RESID 11 (M): 1.377 -0.253 0.920 -0.397 -0.911 0.286 RESID 12 (Q): -0.901 -0.210 0.523 0.327 -1.071 -0.055 RESID 13 (E): 1.684 -0.202 -8.779 1.314 -0.682 -0.568 RESID 14 (F): -2.112 0.759 1.657 -3.328 -1.266 -0.003 RESID 15 (K): 3.112 2.495 -0.497 1.743 0.976 0.826 RESID 16 (Q): -0.734 0.096 -9.102 0.741 0.325 0.377 RESID 17 (S): -0.789 0.019 -1.830 -0.692 -0.350 -0.086 RESID 18 (F): 4.870 -0.696 0.637 4.172 2.207 0.193 RESID 19 (D): -5.790 -0.258 1.145 0.565 -1.420 0.654 RESID 20 (A): -0.518 -0.249 -9.555 -0.000 -1.171 -0.522 RESID 21 (F): -1.537 -0.312 -1.631 0.390 -0.643 -0.662 RESID 22 (D): 5.546 -0.042 -0.165 -4.183 -0.133 -1.487 RESID 23 (G): 5.982 ----- 0.186 1.470 ----- -0.705 RESID 24 (N): -3.462 -0.097 1.538 -1.003 -2.520 0.049 RESID 25 (H): 3.452 0.202 -0.299 -0.177 -0.285 -0.010 RESID 26 (D): -4.315 1.352 ----- -0.677 1.248 0.155 RESID 27 (G): 7.732 ----- 0.493 0.986 ----- 2.787 RESID 28 (I): 3.086 -0.098 2.678 -0.291 1.301 0.690 RESID 29 (L): 4.879 0.816 0.909 -0.870 -3.848 0.216 RESID 30 (D): 5.680 0.007 -1.978 -0.981 -2.217 0.768 RESID 31 (K): -5.805 -0.147 -8.766 1.963 0.588 -0.420 RESID 32 (L): 0.344 0.235 -1.047 -0.709 0.261 -0.996 RESID 33 (E): 6.872 0.085 ----- 0.128 2.330 0.601 RESID 34 (F): -3.672 -0.016 -1.987 0.183 -2.186 0.994 RESID 35 (R): 2.205 -0.712 1.225 0.078 -0.093 -1.036 RESID 36 (S): 0.464 -0.227 ----- -0.143 -0.402 0.368 RESID 37 (C): 1.683 -2.121 ----- -0.371 -0.199 -1.237 RESID 38 (L): -3.579 -0.445 -8.936 0.357 0.138 -0.386 RESID 39 (S): -0.558 -0.726 1.112 0.941 -0.361 0.506 RESID 40 (S): 0.436 -0.031 -0.509 0.033 -0.359 -0.458 RESID 41 (M): -0.079 -0.119 -0.042 0.580 1.202 -0.430 RESID 42 (G): 0.249 ----- 0.641 -0.095 ----- -0.171 RESID 43 (L): -0.984 -0.264 -1.008 -0.577 -0.008 -0.350 RESID 44 (I): -2.196 -0.096 0.210 -1.312 0.987 -0.770 RESID 45 (D): -3.836 -0.481 -1.301 2.590 -4.037 0.019 RESID 46 (I): -0.300 -0.214 0.061 0.419 2.521 -0.473 RESID 47 (D): 0.613 0.297 -0.606 -2.541 0.553 0.542 RESID 48 (F): 1.608 -0.123 1.475 0.858 0.853 0.009 RESID 49 (T): -1.292 -0.120 -0.310 -0.483 0.349 0.215 RESID 50 (G): -6.291 ----- ----- 0.205 ----- -1.373 RESID 51 (G): -1.109 ----- ----- 0.558 ----- -0.228 RESID 52 (E): -0.566 0.017 -1.214 -1.675 1.252 -0.164 RESID 53 (D): 4.009 0.218 -1.189 -2.800 1.316 0.078 RESID 54 (A): 3.738 -0.090 -9.061 0.388 0.288 0.359 RESID 55 (Q): -0.697 0.015 0.612 0.238 -0.277 -0.074 RESID 56 (Y): 1.340 -0.019 -0.640 0.176 -1.162 0.367 RESID 57 (D): -0.729 -0.647 -0.228 -0.163 -0.724 -0.086 RESID 58 (A): -0.219 -0.155 -8.676 0.563 -0.527 -0.732 RESID 59 (I): 1.981 -0.034 0.690 0.734 0.643 0.128 RESID 60 (Y): -0.717 -0.432 0.651 1.327 -0.319 0.313 RESID 61 (N): 2.014 -0.075 -0.016 0.586 -0.117 -0.163 RESID 62 (N): 1.345 -0.170 ----- 0.752 -0.382 0.229 RESID 63 (V): 6.154 -0.456 ----- 1.258 -0.072 0.574 RESID 64 (T): -4.161 -1.042 2.526 2.496 -0.049 0.090 RESID 65 (K): -9.501 -0.537 -0.567 -0.482 -2.707 -1.870 RESID 66 (G): 0.183 ----- 1.466 -0.032 ----- -0.341 RESID 67 (E): 1.470 -0.336 1.024 1.708 -1.420 -0.289 RESID 68 (N): 0.615 0.018 0.461 0.419 -2.273 0.144 RESID 69 (G): -0.403 ----- -1.182 -0.965 ----- -1.143 RESID 70 (V): 4.705 -1.019 0.938 2.831 1.996 0.882 RESID 71 (S): 3.166 -0.326 -1.049 1.069 -0.294 0.776 RESID 72 (F): 2.340 -0.625 -1.129 -1.463 -0.736 0.457 RESID 73 (D): -1.847 -0.441 1.208 -0.358 -0.457 -0.314 RESID 74 (N): 1.899 0.038 -0.085 -0.720 -0.932 -0.990 RESID 75 (Y): 4.987 -0.302 -0.825 0.674 0.475 0.142 RESID 76 (V): -1.125 -0.626 -0.653 0.909 0.242 0.676 RESID 77 (Q): -1.886 -0.535 0.723 0.865 -0.941 -1.229 RESID 78 (Y): 0.669 -0.111 0.569 0.671 -0.031 0.093 RESID 79 (M): -0.460 0.122 -8.332 -1.766 -2.019 0.506 RESID 80 (K): 0.746 -0.016 -0.839 -0.949 -0.154 0.056 RESID 81 (E): 2.886 -0.146 -0.605 -0.451 0.610 -0.626 RESID 82 (K): 3.229 -0.409 ----- -0.035 -1.475 0.128 RESID 83 (N): 1.968 -0.030 1.024 -0.941 -0.657 0.225 RESID 84 (D): 1.540 -0.053 ----- -1.892 -0.224 -0.546 RESID 85 (E): 1.088 -0.204 ----- -0.351 0.116 -0.371 RESID 86 (N): 1.009 -0.440 ----- 0.109 -0.470 0.166 RESID 87 (P): ----- -0.009 ----- -0.679 -0.247 ----- RESID 88 (S): 4.055 ----- ----- -0.858 1.308 -0.039 RESID 89 (P): ----- -0.132 0.381 0.460 -0.130 ----- RESID 90 (E): -0.062 -0.127 -0.181 -0.014 1.691 -0.273 RESID 91 (Q): 0.694 0.080 -0.208 -0.738 0.412 -0.196 RESID 92 (L): 1.673 -0.708 -0.355 0.098 -0.763 0.043 RESID 93 (N): 0.660 -0.241 0.997 1.530 -0.186 0.424 RESID 94 (E): 0.159 -0.332 -0.170 0.354 -1.334 -0.527 RESID 95 (I): -0.275 -0.191 1.002 2.333 1.657 -0.938 RESID 96 (F): -0.279 0.089 0.590 -2.352 -1.254 0.345 RESID 97 (S): 0.319 -0.314 -0.450 0.600 0.255 -0.004 RESID 98 (T): -4.633 -0.035 0.146 -1.494 0.071 -0.207 RESID 99 (I): 1.432 -0.172 1.254 1.652 1.210 0.016 RESID 100 (A): 2.086 -0.283 ----- -0.327 -0.397 0.874 RESID 101 (A): -6.357 -0.432 ----- 1.689 0.284 -1.518 RESID 102 (G): -0.059 ----- 0.741 0.806 ----- 0.779 RESID 103 (K): -2.820 -0.212 0.018 0.689 -0.226 0.218 RESID 104 (D): -1.501 0.035 -1.015 -2.191 0.448 -0.408 RESID 105 (S): -2.319 0.041 1.066 -0.502 0.964 -0.320 RESID 106 (I): -10.070 0.403 ----- -1.443 1.837 0.675 RESID 107 (T): ----- 0.036 ----- -0.885 1.537 ----- RESID 108 (E): 0.511 -0.118 ----- 0.706 -0.182 -0.648 RESID 109 (T): 0.547 -0.085 ----- -0.919 0.027 0.065 RESID 110 (D): 0.492 -0.349 ----- 1.096 0.231 -0.436 RESID 111 (M): -0.990 -0.205 ----- 0.805 1.631 -0.267 RESID 112 (Q): 2.928 0.085 ----- 0.344 -0.070 -0.193 RESID 113 (K): 1.495 -0.015 ----- 0.435 -0.204 0.461 RESID 114 (A): 1.322 -0.016 -0.467 0.250 0.892 0.026 RESID 115 (G): 23.486 ----- 0.645 -0.496 ----- 0.057 RESID 116 (M): 0.384 -0.529 -0.794 1.917 -1.087 0.102 RESID 117 (S): 2.041 -0.095 -1.148 -1.240 1.737 -0.058 RESID 118 (A): -4.123 0.011 -8.951 0.613 -0.379 0.071 RESID 119 (E): -0.799 -0.033 -9.142 0.522 -0.329 0.222 RESID 120 (Q): 4.137 -0.257 -0.754 1.248 0.498 -0.251 RESID 121 (I): -0.709 -0.144 ----- 0.657 0.350 0.707 RESID 122 (E): 1.788 -0.277 0.007 0.911 0.145 -0.225 RESID 123 (Y): -0.985 -0.166 0.349 0.134 -0.540 0.016 RESID 124 (V): 2.955 -0.265 -6.814 0.209 0.022 -0.391 RESID 125 (K): 0.416 -0.478 ----- 0.414 -0.005 0.168 RESID 126 (A): -1.054 -0.244 0.197 -0.501 0.146 -0.159 RESID 127 (N): -1.207 -0.142 -1.262 0.917 1.035 -0.446 RESID 128 (L): 1.668 -0.278 ----- 2.087 -1.342 -0.026 RESID 129 (P): ----- -0.341 1.643 0.091 -0.596 ----- RESID 130 (Q): 2.886 -0.382 ----- 2.635 0.327 0.215 RESID 131 (K): 2.937 -0.094 -0.618 0.581 4.218 -0.427 RESID 132 (G): 8.328 ----- ----- ----- ----- -0.402 RESID 133 (D): ----- ----- ----- 0.872 -2.333 ----- RESID 134 (G): -0.791 ----- ----- 0.402 ----- -0.283 RESID 135 (Y): ----- -0.050 -0.106 -0.165 2.341 ----- RESID 136 (D): -1.750 -0.558 -2.421 0.162 -0.953 -0.014 RESID 137 (Y): -0.277 -0.161 0.365 -1.068 0.980 -0.723 RESID 138 (A): 3.171 -0.248 ----- 1.244 0.782 -0.308 RESID 139 (A): -2.344 -0.066 ----- -1.741 0.495 -0.333 RESID 140 (W): -1.019 -0.128 -8.809 -1.945 -0.152 0.000 RESID 141 (V): 1.103 0.276 0.472 -2.320 1.196 0.034 RESID 142 (K): 3.887 -0.203 ----- 0.914 1.039 -0.352 RESID 143 (T): 0.180 0.124 ----- -3.290 1.072 0.379 DATA CS_STAT_INFO N RMS: 3.678 ppm Count: 135 Average Difference: -0.474 +/- 3.661 ppm DATA CS_STAT_INFO HA RMS: 0.458 ppm Count: 145 Average Difference: 0.102 +/- 0.448 ppm DATA CS_STAT_INFO C RMS: 3.282 ppm Count: 104 Average Difference: 1.003 +/- 3.140 ppm DATA CS_STAT_INFO CA RMS: 1.305 ppm Count: 141 Average Difference: -0.018 +/- 1.310 ppm DATA CS_STAT_INFO CB RMS: 1.207 ppm Count: 129 Average Difference: -0.004 +/- 1.212 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 135 Average Difference: 0.068 +/- 0.582 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 173.893 5.007 RESID 2 (S): CA 57.200 57.200 57.418 -0.218 RESID 3 (S): N 121.400 121.400 119.535 1.865 RESID 3 (S): C 174.700 174.700 174.553 0.147 RESID 3 (S): CA 54.500 54.500 59.367 -4.867 RESID 3 (S): CB 63.800 63.800 62.525 1.276 RESID 3 (S): H 7.600 7.600 8.073 -0.473 RESID 4 (S): N 118.232 118.232 119.579 -1.347 RESID 4 (S): HA 4.352 4.352 4.712 -0.360 RESID 4 (S): C 175.000 175.000 174.609 0.391 RESID 4 (S): CA 58.739 58.739 58.430 0.309 RESID 4 (S): CB 63.735 63.735 64.109 -0.374 RESID 4 (S): H 8.245 8.245 7.805 0.440 RESID 5 (G): N 111.015 111.015 112.111 -1.096 RESID 5 (G): C 175.900 175.900 172.974 2.926 RESID 5 (G): CA 45.178 45.178 44.886 0.292 RESID 5 (G): H 8.282 8.282 9.284 -1.002 RESID 6 (V): N 119.582 119.582 118.350 1.232 RESID 6 (V): HA 4.336 4.336 4.528 -0.192 RESID 6 (V): CA 61.360 61.360 59.441 1.919 RESID 6 (V): CB 33.324 33.324 35.222 -1.898 RESID 6 (V): H 7.829 7.829 8.005 -0.176 RESID 7 (T): N 118.152 118.152 115.182 2.970 RESID 7 (T): HA 4.319 4.319 4.136 0.183 RESID 7 (T): CA 61.162 61.162 64.361 -3.199 RESID 7 (T): CB 71.098 71.098 69.658 1.440 RESID 7 (T): H 8.366 8.366 8.112 0.254 RESID 8 (A): N 124.443 124.443 126.010 -1.567 RESID 8 (A): HA 4.013 4.013 3.926 0.087 RESID 8 (A): CA 55.321 55.321 55.334 -0.013 RESID 8 (A): CB 17.954 17.954 18.663 -0.709 RESID 8 (A): H 8.796 8.796 8.736 0.060 RESID 9 (E): N 118.606 118.606 117.998 0.608 RESID 9 (E): HA 3.922 3.922 3.951 -0.029 RESID 9 (E): C 169.300 169.300 179.031 -9.731 RESID 9 (E): CA 60.093 60.093 59.487 0.606 RESID 9 (E): CB 28.933 28.933 29.052 -0.119 RESID 9 (E): H 8.646 8.646 8.503 0.143 RESID 10 (Q): N 121.225 121.225 119.379 1.846 RESID 10 (Q): HA 3.693 3.693 4.364 -0.670 RESID 10 (Q): C 177.800 177.800 178.379 -0.579 RESID 10 (Q): CA 58.328 58.328 58.206 0.122 RESID 10 (Q): CB 28.672 28.672 28.762 -0.090 RESID 10 (Q): H 7.685 7.685 8.014 -0.329 RESID 11 (M): N 118.608 118.608 117.680 0.928 RESID 11 (M): HA 4.312 4.312 3.620 0.692 RESID 11 (M): C 178.800 178.800 176.734 2.066 RESID 11 (M): CA 57.764 57.764 58.526 -0.762 RESID 11 (M): CB 30.911 30.911 32.663 -1.752 RESID 11 (M): H 8.346 8.346 8.329 0.017 RESID 12 (Q): N 118.886 118.886 116.540 2.346 RESID 12 (Q): HA 4.054 4.054 3.965 0.089 RESID 12 (Q): C 178.500 178.500 178.231 0.269 RESID 12 (Q): CA 58.776 58.776 57.490 1.286 RESID 12 (Q): CB 28.168 28.168 28.946 -0.778 RESID 12 (Q): H 7.737 7.737 7.638 0.099 RESID 13 (E): N 121.503 121.503 121.363 0.140 RESID 13 (E): HA 4.057 4.057 3.934 0.123 RESID 13 (E): C 170.100 170.100 178.971 -8.871 RESID 13 (E): CA 59.477 59.477 59.590 -0.113 RESID 13 (E): CB 29.118 29.118 29.706 -0.588 RESID 13 (E): H 7.614 7.614 7.752 -0.138 RESID 14 (F): N 119.656 119.656 116.713 2.943 RESID 14 (F): HA 5.120 5.120 4.551 0.569 RESID 14 (F): C 178.400 178.400 177.482 0.918 RESID 14 (F): CA 57.878 57.878 59.139 -1.261 RESID 14 (F): CB 37.830 37.830 38.498 -0.668 RESID 14 (F): H 8.661 8.661 8.603 0.058 RESID 15 (K): N 121.752 121.752 120.131 1.621 RESID 15 (K): HA 4.030 4.030 2.976 1.054 RESID 15 (K): C 177.600 177.600 178.030 -0.430 RESID 15 (K): CA 59.095 59.095 59.435 -0.340 RESID 15 (K): CB 32.008 32.008 31.372 0.636 RESID 15 (K): H 8.620 8.620 7.293 1.327 RESID 16 (Q): N 117.648 117.648 118.350 -0.702 RESID 16 (Q): HA 4.132 4.132 3.899 0.233 RESID 16 (Q): C 169.500 169.500 178.293 -8.793 RESID 16 (Q): CA 59.172 59.172 58.354 0.818 RESID 16 (Q): CB 28.548 28.548 28.017 0.531 RESID 16 (Q): H 7.994 7.994 7.773 0.221 RESID 17 (S): N 115.990 115.990 116.731 -0.741 RESID 17 (S): HA 4.353 4.353 4.303 0.050 RESID 17 (S): C 175.100 175.100 177.172 -2.072 RESID 17 (S): CA 61.404 61.404 61.833 -0.429 RESID 17 (S): CB 62.851 62.851 63.043 -0.192 RESID 17 (S): H 8.238 8.238 8.049 0.189 RESID 18 (F): N 124.236 124.236 119.701 4.535 RESID 18 (F): HA 3.626 3.626 5.172 -1.546 RESID 18 (F): C 177.400 177.400 177.521 -0.121 RESID 18 (F): CA 62.408 62.408 57.935 4.473 RESID 18 (F): CB 40.164 40.164 38.681 1.483 RESID 18 (F): H 8.605 8.605 8.341 0.264 RESID 19 (D): N 116.393 116.393 123.301 -6.908 RESID 19 (D): HA 4.297 4.297 4.256 0.041 RESID 19 (D): C 178.900 178.900 178.262 0.638 RESID 19 (D): CA 57.151 57.151 57.594 -0.443 RESID 19 (D): CB 40.100 40.100 40.698 -0.598 RESID 19 (D): H 8.539 8.539 8.284 0.255 RESID 20 (A): N 121.291 121.291 121.805 -0.514 RESID 20 (A): HA 3.865 3.865 4.027 -0.162 RESID 20 (A): C 169.300 169.300 178.554 -9.254 RESID 20 (A): CA 54.443 54.443 54.450 -0.007 RESID 20 (A): CB 17.830 17.830 18.552 -0.723 RESID 20 (A): H 7.600 7.600 8.000 -0.400 RESID 21 (F): N 114.007 114.007 115.944 -1.937 RESID 21 (F): HA 4.287 4.287 4.558 -0.271 RESID 21 (F): C 175.000 175.000 176.356 -1.356 RESID 21 (F): CA 59.469 59.469 60.051 -0.582 RESID 21 (F): CB 39.508 39.508 40.455 -0.947 RESID 21 (F): H 7.308 7.308 8.026 -0.718 RESID 22 (D): N 122.514 122.514 120.271 2.243 RESID 22 (D): HA 4.402 4.402 4.789 -0.387 RESID 22 (D): C 177.500 177.500 177.018 0.482 RESID 22 (D): CA 52.146 52.146 54.977 -2.830 RESID 22 (D): CB 38.170 38.170 43.558 -5.388 RESID 22 (D): H 7.356 7.356 8.556 -1.200 RESID 23 (G): N 111.760 111.760 111.035 0.725 RESID 23 (G): C 174.300 174.300 174.220 0.080 RESID 23 (G): CA 47.327 47.327 44.987 2.340 RESID 23 (G): H 7.578 7.578 8.587 -1.009 RESID 24 (N): N 113.459 113.459 119.973 -6.514 RESID 24 (N): HA 4.578 4.578 4.652 -0.074 RESID 24 (N): C 175.100 175.100 175.385 -0.285 RESID 24 (N): CA 50.900 50.900 52.727 -1.827 RESID 24 (N): CB 36.737 36.737 39.841 -3.104 RESID 24 (N): H 7.506 7.506 8.664 -1.158 RESID 25 (H): N 115.226 115.226 115.458 -0.232 RESID 25 (H): HA 4.194 4.194 4.573 -0.379 RESID 25 (H): C 174.100 174.100 175.001 -0.901 RESID 25 (H): CA 56.193 56.193 57.145 -0.952 RESID 25 (H): CB 26.312 26.312 27.190 -0.878 RESID 25 (H): H 7.567 7.567 9.066 -1.499 RESID 26 (D): N 118.449 118.449 118.651 -0.202 RESID 26 (D): HA 4.650 4.650 4.680 -0.030 RESID 26 (D): CA 53.145 53.145 53.821 -0.676 RESID 26 (D): CB 40.831 40.831 41.036 -0.205 RESID 26 (D): H 8.209 8.209 8.311 -0.102 RESID 27 (G): N 113.412 113.412 107.603 5.809 RESID 27 (G): C 172.600 172.600 173.662 -1.062 RESID 27 (G): CA 45.746 45.746 45.075 0.671 RESID 27 (G): H 10.418 10.418 8.700 1.718 RESID 28 (I): N 117.354 117.354 116.264 1.090 RESID 28 (I): HA 4.773 4.773 4.606 0.167 RESID 28 (I): C 175.500 175.500 172.948 2.552 RESID 28 (I): CA 58.674 58.674 59.210 -0.536 RESID 28 (I): CB 42.992 42.992 41.383 1.609 RESID 28 (I): H 7.656 7.656 7.366 0.290 RESID 29 (L): N 126.371 126.371 119.806 6.565 RESID 29 (L): HA 5.405 5.405 4.841 0.564 RESID 29 (L): C 176.000 176.000 174.803 1.197 RESID 29 (L): CA 52.435 52.435 52.607 -0.172 RESID 29 (L): CB 41.776 41.776 46.414 -4.638 RESID 29 (L): H 8.920 8.920 8.450 0.470 RESID 30 (D): N 125.973 125.973 121.897 4.076 RESID 30 (D): HA 4.658 4.658 4.841 -0.183 RESID 30 (D): C 174.700 174.700 176.630 -1.930 RESID 30 (D): CA 52.633 52.633 52.961 -0.328 RESID 30 (D): CB 40.606 40.606 43.726 -3.120 RESID 30 (D): H 9.230 9.230 8.226 1.004 RESID 31 (K): N 116.128 116.128 123.146 -7.018 RESID 31 (K): HA 3.583 3.583 4.184 -0.601 RESID 31 (K): C 170.100 170.100 178.578 -8.478 RESID 31 (K): CA 60.769 60.769 59.344 1.425 RESID 31 (K): CB 33.070 33.070 32.331 0.738 RESID 31 (K): H 8.140 8.140 8.604 -0.464 RESID 32 (L): N 120.781 120.781 118.960 1.821 RESID 32 (L): HA 4.126 4.126 4.111 0.015 RESID 32 (L): C 177.500 177.500 178.646 -1.146 RESID 32 (L): CA 57.668 57.668 58.291 -0.623 RESID 32 (L): CB 41.405 41.405 41.931 -0.526 RESID 32 (L): H 8.005 8.005 8.752 -0.747 RESID 33 (E): N 124.356 124.356 118.540 5.816 RESID 33 (E): HA 4.113 4.113 4.238 -0.125 RESID 33 (E): CA 59.037 59.037 57.973 1.064 RESID 33 (E): CB 31.189 31.189 29.256 1.933 RESID 33 (E): H 8.790 8.790 7.858 0.932 RESID 34 (F): N 118.327 118.327 121.843 -3.516 RESID 34 (F): HA 4.300 4.300 4.252 0.048 RESID 34 (F): C 176.500 176.500 177.016 -0.516 RESID 34 (F): CA 59.766 59.766 59.248 0.517 RESID 34 (F): CB 36.975 36.975 39.117 -2.142 RESID 34 (F): H 9.487 9.487 8.503 0.984 RESID 35 (R): N 121.806 121.806 119.892 1.914 RESID 35 (R): HA 3.118 3.118 3.619 -0.501 RESID 35 (R): C 178.700 178.700 178.377 0.323 RESID 35 (R): CA 59.739 59.739 59.688 0.051 RESID 35 (R): CB 29.600 29.600 29.879 -0.279 RESID 35 (R): H 7.099 7.099 8.450 -1.351 RESID 36 (S): N 115.789 115.789 115.681 0.108 RESID 36 (S): HA 3.957 3.957 4.179 -0.222 RESID 36 (S): CA 61.673 61.673 61.526 0.147 RESID 36 (S): CB 62.650 62.650 63.277 -0.627 RESID 36 (S): H 7.690 7.690 7.870 -0.180 RESID 37 (C): N 123.683 123.683 121.689 1.994 RESID 37 (C): HA 2.067 2.067 2.265 -0.198 RESID 37 (C): CA 61.148 61.148 62.998 -1.850 RESID 37 (C): CB 26.027 26.027 27.294 -1.267 RESID 37 (C): H 7.528 7.528 8.542 -1.014 RESID 38 (L): N 117.642 117.642 118.532 -0.890 RESID 38 (L): HA 3.701 3.701 3.920 -0.219 RESID 38 (L): C 170.300 170.300 177.346 -7.046 RESID 38 (L): CA 58.198 58.198 56.264 1.934 RESID 38 (L): CB 41.143 41.143 40.786 0.357 RESID 38 (L): H 7.901 7.901 7.933 -0.032 RESID 39 (S): N 115.268 115.268 116.141 -0.873 RESID 39 (S): HA 4.118 4.118 4.353 -0.235 RESID 39 (S): C 178.300 178.300 176.985 1.315 RESID 39 (S): CA 61.488 61.488 61.367 0.121 RESID 39 (S): CB 62.551 62.551 62.970 -0.419 RESID 39 (S): H 8.344 8.344 7.325 1.019 RESID 40 (S): N 119.842 119.842 118.225 1.617 RESID 40 (S): HA 4.253 4.253 4.321 -0.068 RESID 40 (S): C 175.800 175.800 176.045 -0.245 RESID 40 (S): CA 61.687 61.687 61.108 0.579 RESID 40 (S): CB 63.050 63.050 63.071 -0.021 RESID 40 (S): H 7.900 7.900 8.031 -0.131 RESID 41 (M): N 117.799 117.799 119.491 -1.692 RESID 41 (M): HA 4.427 4.427 4.431 -0.004 RESID 41 (M): C 176.200 176.200 176.336 -0.136 RESID 41 (M): CA 56.154 56.154 56.195 -0.041 RESID 41 (M): CB 34.320 34.320 33.508 0.812 RESID 41 (M): H 7.364 7.364 7.890 -0.526 RESID 42 (G): N 107.942 107.942 106.566 1.376 RESID 42 (G): C 175.100 175.100 174.113 0.987 RESID 42 (G): CA 46.107 46.107 45.305 0.802 RESID 42 (G): H 7.741 7.741 8.066 -0.325 RESID 43 (L): N 118.548 118.548 119.497 -0.949 RESID 43 (L): HA 4.192 4.192 4.762 -0.570 RESID 43 (L): C 176.200 176.200 176.999 -0.799 RESID 43 (L): CA 55.772 55.772 55.777 -0.005 RESID 43 (L): CB 43.192 43.192 43.886 -0.695 RESID 43 (L): H 7.721 7.721 8.105 -0.384 RESID 44 (I): N 112.479 112.479 115.378 -2.899 RESID 44 (I): HA 4.327 4.327 4.373 -0.046 RESID 44 (I): C 174.200 174.200 174.409 -0.209 RESID 44 (I): CA 58.969 58.969 60.182 -1.213 RESID 44 (I): CB 41.218 41.218 40.047 1.171 RESID 44 (I): H 7.024 7.024 7.563 -0.539 RESID 45 (D): N 123.389 123.389 124.563 -1.174 RESID 45 (D): HA 4.513 4.513 4.784 -0.271 RESID 45 (D): C 176.000 176.000 175.105 0.895 RESID 45 (D): CA 54.284 54.284 52.652 1.632 RESID 45 (D): CB 41.201 41.201 44.597 -3.396 RESID 45 (D): H 8.424 8.424 8.573 -0.149 RESID 46 (I): N 121.098 121.098 122.087 -0.989 RESID 46 (I): HA 3.875 3.875 4.087 -0.212 RESID 46 (I): C 175.500 175.500 175.938 -0.438 RESID 46 (I): CA 61.644 61.644 60.753 0.891 RESID 46 (I): CB 38.912 38.912 35.402 3.510 RESID 46 (I): H 7.972 7.972 8.531 -0.559 RESID 47 (D): N 123.479 123.479 128.525 -5.046 RESID 47 (D): HA 4.530 4.530 4.486 0.044 RESID 47 (D): C 176.000 176.000 175.552 0.448 RESID 47 (D): CA 53.801 53.801 56.262 -2.461 RESID 47 (D): CB 41.216 41.216 41.399 -0.183 RESID 47 (D): H 8.138 8.138 8.066 0.072 RESID 48 (F): N 122.260 122.260 116.055 6.205 RESID 48 (F): HA 4.534 4.534 4.917 -0.383 RESID 48 (F): C 176.400 176.400 175.274 1.126 RESID 48 (F): CA 58.067 58.067 55.726 2.341 RESID 48 (F): CB 39.188 39.188 40.744 -1.556 RESID 48 (F): H 8.174 8.174 7.517 0.657 RESID 49 (T): N 115.040 115.040 120.020 -4.980 RESID 49 (T): HA 4.188 4.188 4.111 0.077 RESID 49 (T): C 175.500 175.500 175.544 -0.044 RESID 49 (T): CA 62.578 62.578 64.499 -1.921 RESID 49 (T): CB 69.866 69.866 68.802 1.063 RESID 49 (T): H 8.251 8.251 8.590 -0.339 RESID 50 (G): N 111.084 111.084 116.307 -5.223 RESID 50 (G): CA 45.502 45.502 45.066 0.436 RESID 50 (G): H 7.848 7.848 9.623 -1.775 RESID 51 (G): N 109.185 109.185 109.617 -0.432 RESID 51 (G): CA 45.027 45.027 44.074 0.953 RESID 51 (G): H 8.053 8.053 7.444 0.609 RESID 52 (E): N 121.293 121.293 119.477 1.816 RESID 52 (E): HA 4.180 4.180 4.030 0.150 RESID 52 (E): C 176.300 176.300 176.603 -0.303 RESID 52 (E): CA 56.886 56.886 57.039 -0.153 RESID 52 (E): CB 30.180 30.180 29.547 0.633 RESID 52 (E): H 8.283 8.283 7.727 0.556 RESID 53 (D): N 123.950 123.950 125.316 -1.366 RESID 53 (D): HA 4.619 4.619 4.197 0.422 RESID 53 (D): C 176.200 176.200 176.612 -0.412 RESID 53 (D): CA 54.205 54.205 56.792 -2.587 RESID 53 (D): CB 41.734 41.734 40.117 1.617 RESID 53 (D): H 8.653 8.653 8.828 -0.175 RESID 54 (A): N 125.053 125.053 121.340 3.713 RESID 54 (A): HA 4.090 4.090 4.217 -0.127 RESID 54 (A): C 170.500 170.500 179.259 -8.759 RESID 54 (A): CA 55.025 55.025 54.380 0.645 RESID 54 (A): CB 18.681 18.681 18.750 -0.069 RESID 54 (A): H 8.274 8.274 7.868 0.406 RESID 55 (Q): N 119.004 119.004 118.789 0.215 RESID 55 (Q): HA 4.059 4.059 4.046 0.013 RESID 55 (Q): C 178.700 178.700 178.010 0.690 RESID 55 (Q): CA 58.824 58.824 58.533 0.291 RESID 55 (Q): CB 28.216 28.216 28.409 -0.193 RESID 55 (Q): H 8.223 8.223 7.917 0.306 RESID 56 (Y): N 120.546 120.546 120.049 0.497 RESID 56 (Y): HA 4.151 4.151 4.288 -0.137 RESID 56 (Y): C 176.600 176.600 177.369 -0.769 RESID 56 (Y): CA 60.802 60.802 58.929 1.873 RESID 56 (Y): CB 37.560 37.560 38.269 -0.709 RESID 56 (Y): H 8.210 8.210 7.874 0.336 RESID 57 (D): N 119.988 119.988 120.473 -0.485 RESID 57 (D): HA 3.835 3.835 4.081 -0.246 RESID 57 (D): C 178.100 178.100 178.533 -0.433 RESID 57 (D): CA 58.013 58.013 58.262 -0.249 RESID 57 (D): CB 40.070 40.070 40.301 -0.231 RESID 57 (D): H 8.399 8.399 8.138 0.261 RESID 58 (A): N 120.051 120.051 121.713 -1.662 RESID 58 (A): HA 4.055 4.055 4.123 -0.068 RESID 58 (A): C 170.300 170.300 179.768 -9.468 RESID 58 (A): CA 55.069 55.069 55.100 -0.031 RESID 58 (A): CB 17.960 17.960 18.618 -0.658 RESID 58 (A): H 7.311 7.311 8.064 -0.753 RESID 59 (I): N 120.713 120.713 118.413 2.300 RESID 59 (I): HA 3.673 3.673 3.891 -0.218 RESID 59 (I): C 177.900 177.900 177.413 0.487 RESID 59 (I): CA 65.433 65.433 64.205 1.228 RESID 59 (I): CB 38.891 38.891 38.208 0.683 RESID 59 (I): H 7.491 7.491 7.786 -0.295 RESID 60 (Y): N 120.054 120.054 121.753 -1.699 RESID 60 (Y): HA 3.616 3.616 4.208 -0.592 RESID 60 (Y): C 178.300 178.300 177.351 0.949 RESID 60 (Y): CA 62.789 62.789 61.537 1.252 RESID 60 (Y): CB 37.908 37.908 38.093 -0.184 RESID 60 (Y): H 8.579 8.579 9.065 -0.486 RESID 61 (N): N 118.196 118.196 117.322 0.874 RESID 61 (N): HA 4.069 4.069 4.283 -0.214 RESID 61 (N): C 177.400 177.400 176.251 1.149 RESID 61 (N): CA 56.137 56.137 55.462 0.675 RESID 61 (N): CB 37.892 37.892 38.654 -0.762 RESID 61 (N): H 8.423 8.423 8.422 0.001 RESID 62 (N): N 119.601 119.601 117.017 2.584 RESID 62 (N): HA 4.386 4.386 4.581 -0.195 RESID 62 (N): CA 55.792 55.792 55.423 0.368 RESID 62 (N): CB 38.785 38.785 39.000 -0.215 RESID 62 (N): H 7.842 7.842 7.406 0.436 RESID 63 (V): N 119.736 119.736 119.798 -0.062 RESID 63 (V): HA 3.578 3.578 4.038 -0.460 RESID 63 (V): CA 65.435 65.435 64.548 0.887 RESID 63 (V): CB 31.940 31.940 32.382 -0.442 RESID 63 (V): H 8.236 8.236 7.994 0.242 RESID 64 (T): N 106.873 106.873 110.988 -4.115 RESID 64 (T): HA 3.741 3.741 4.293 -0.552 RESID 64 (T): C 176.700 176.700 174.939 1.761 RESID 64 (T): CA 63.553 63.553 61.289 2.264 RESID 64 (T): CB 69.964 69.964 69.894 0.070 RESID 64 (T): H 7.489 7.489 7.658 -0.169 RESID 65 (K): N 117.048 117.048 118.567 -1.519 RESID 65 (K): HA 3.834 3.834 4.324 -0.490 RESID 65 (K): C 176.900 176.900 176.574 0.326 RESID 65 (K): CA 57.080 57.080 55.252 1.828 RESID 65 (K): CB 30.114 30.114 32.811 -2.697 RESID 65 (K): H 7.486 7.486 7.811 -0.325 RESID 66 (G): N 105.864 105.864 105.898 -0.034 RESID 66 (G): C 175.300 175.300 173.052 2.248 RESID 66 (G): CA 45.113 45.113 45.615 -0.503 RESID 66 (G): H 7.916 7.916 7.877 0.039 RESID 67 (E): N 120.432 120.432 119.864 0.568 RESID 67 (E): HA 4.199 4.199 4.493 -0.294 RESID 67 (E): C 175.900 175.900 176.198 -0.298 RESID 67 (E): CA 56.148 56.148 54.186 1.962 RESID 67 (E): CB 30.096 30.096 31.643 -1.547 RESID 67 (E): H 7.497 7.497 7.596 -0.099 RESID 68 (N): N 119.053 119.053 118.106 0.947 RESID 68 (N): HA 4.684 4.684 4.450 0.234 RESID 68 (N): C 174.600 174.600 174.730 -0.130 RESID 68 (N): CA 53.020 53.020 53.748 -0.728 RESID 68 (N): CB 37.355 37.355 38.274 -0.919 RESID 68 (N): H 8.575 8.575 8.806 -0.231 RESID 69 (G): N 110.097 110.097 105.661 4.436 RESID 69 (G): C 171.800 171.800 173.158 -1.358 RESID 69 (G): CA 43.903 43.903 44.633 -0.730 RESID 69 (G): H 7.195 7.195 7.314 -0.119 RESID 70 (V): N 121.816 121.816 116.037 5.779 RESID 70 (V): HA 3.542 3.542 4.366 -0.824 RESID 70 (V): C 175.200 175.200 174.487 0.713 RESID 70 (V): CA 62.807 62.807 61.214 1.593 RESID 70 (V): CB 32.625 32.625 31.249 1.376 RESID 70 (V): H 9.166 9.166 8.141 1.025 RESID 71 (S): N 124.469 124.469 121.770 2.699 RESID 71 (S): HA 4.719 4.719 4.508 0.211 RESID 71 (S): C 174.700 174.700 175.281 -0.581 RESID 71 (S): CA 56.645 56.645 56.115 0.529 RESID 71 (S): CB 65.072 65.072 64.798 0.274 RESID 71 (S): H 8.748 8.748 7.721 1.027 RESID 72 (F): N 123.011 123.011 119.042 3.969 RESID 72 (F): HA 3.637 3.637 4.553 -0.916 RESID 72 (F): C 176.800 176.800 176.523 0.277 RESID 72 (F): CA 61.722 61.722 59.790 1.932 RESID 72 (F): CB 38.009 38.009 38.404 -0.395 RESID 72 (F): H 9.167 9.167 8.890 0.277 RESID 73 (D): N 116.787 116.787 119.368 -2.581 RESID 73 (D): HA 3.941 3.941 4.324 -0.383 RESID 73 (D): C 178.900 178.900 177.799 1.101 RESID 73 (D): CA 57.564 57.564 55.885 1.679 RESID 73 (D): CB 40.400 40.400 39.845 0.555 RESID 73 (D): H 8.256 8.256 7.002 1.254 RESID 74 (N): N 119.445 119.445 119.886 -0.441 RESID 74 (N): HA 4.452 4.452 4.305 0.147 RESID 74 (N): C 177.600 177.600 177.530 0.070 RESID 74 (N): CA 55.282 55.282 56.340 -1.058 RESID 74 (N): CB 37.071 37.071 38.294 -1.223 RESID 74 (N): H 7.566 7.566 8.004 -0.438 RESID 75 (Y): N 125.730 125.730 119.800 5.930 RESID 75 (Y): HA 3.835 3.835 4.051 -0.216 RESID 75 (Y): C 176.200 176.200 177.275 -1.075 RESID 75 (Y): CA 62.040 62.040 62.260 -0.220 RESID 75 (Y): CB 38.956 38.956 38.615 0.341 RESID 75 (Y): H 8.566 8.566 8.521 0.045 RESID 76 (V): N 119.563 119.563 118.650 0.913 RESID 76 (V): HA 2.514 2.514 3.579 -1.065 RESID 76 (V): C 177.100 177.100 178.264 -1.164 RESID 76 (V): CA 66.698 66.698 65.916 0.782 RESID 76 (V): CB 31.477 31.477 31.629 -0.152 RESID 76 (V): H 8.183 8.183 7.796 0.387 RESID 77 (Q): N 116.604 116.604 116.181 0.423 RESID 77 (Q): HA 3.666 3.666 4.389 -0.723 RESID 77 (Q): C 177.700 177.700 177.344 0.356 RESID 77 (Q): CA 58.942 58.942 57.129 1.813 RESID 77 (Q): CB 28.026 28.026 28.243 -0.217 RESID 77 (Q): H 7.252 7.252 8.371 -1.119 RESID 78 (Y): N 119.637 119.637 120.589 -0.952 RESID 78 (Y): HA 4.089 4.089 4.316 -0.227 RESID 78 (Y): C 177.300 177.300 176.827 0.473 RESID 78 (Y): CA 61.104 61.104 60.595 0.509 RESID 78 (Y): CB 38.676 38.676 39.235 -0.559 RESID 78 (Y): H 7.546 7.546 7.490 0.056 RESID 79 (M): N 117.108 117.108 118.073 -0.965 RESID 79 (M): HA 3.733 3.733 3.577 0.156 RESID 79 (M): C 169.500 169.500 178.136 -8.636 RESID 79 (M): CA 55.881 55.881 59.640 -3.759 RESID 79 (M): CB 31.061 31.061 32.777 -1.716 RESID 79 (M): H 8.167 8.167 8.614 -0.447 RESID 80 (K): N 120.568 120.568 118.495 2.073 RESID 80 (K): HA 3.958 3.958 4.059 -0.101 RESID 80 (K): C 178.100 178.100 178.650 -0.550 RESID 80 (K): CA 58.844 58.844 59.913 -1.069 RESID 80 (K): CB 32.027 32.027 32.332 -0.305 RESID 80 (K): H 8.287 8.287 7.910 0.377 RESID 81 (E): N 119.434 119.434 118.152 1.282 RESID 81 (E): HA 3.987 3.987 4.080 -0.093 RESID 81 (E): C 178.400 178.400 178.286 0.114 RESID 81 (E): CA 58.205 58.205 59.132 -0.927 RESID 81 (E): CB 29.297 29.297 29.005 0.292 RESID 81 (E): H 7.466 7.466 8.199 -0.733 RESID 82 (K): N 119.075 119.075 117.813 1.262 RESID 82 (K): HA 3.944 3.944 3.962 -0.018 RESID 82 (K): CA 56.567 56.567 57.342 -0.775 RESID 82 (K): CB 31.055 31.055 32.010 -0.955 RESID 82 (K): H 7.665 7.665 7.916 -0.251 RESID 83 (N): N 118.984 118.984 117.452 1.532 RESID 83 (N): HA 4.533 4.533 4.416 0.117 RESID 83 (N): C 177.400 177.400 177.102 0.298 RESID 83 (N): CA 54.286 54.286 56.200 -1.914 RESID 83 (N): CB 39.094 39.094 38.676 0.418 RESID 83 (N): H 7.873 7.873 8.160 -0.287 RESID 84 (D): N 121.016 121.016 116.671 4.345 RESID 84 (D): HA 4.482 4.482 4.756 -0.274 RESID 84 (D): CA 54.956 54.956 54.934 0.023 RESID 84 (D): CB 40.994 40.994 40.250 0.744 RESID 84 (D): H 7.934 7.934 8.134 -0.200 RESID 85 (E): N 120.466 120.466 119.618 0.848 RESID 85 (E): HA 4.107 4.107 4.025 0.082 RESID 85 (E): CA 56.722 56.722 58.411 -1.689 RESID 85 (E): CB 30.231 30.231 29.925 0.306 RESID 85 (E): H 7.866 7.866 7.436 0.430 RESID 86 (N): N 120.117 120.117 118.839 1.278 RESID 86 (N): HA 4.752 4.752 4.974 -0.222 RESID 86 (N): CA 51.239 51.239 50.335 0.904 RESID 86 (N): CB 38.680 38.680 39.108 -0.428 RESID 86 (N): H 8.025 8.025 7.594 0.431 RESID 87 (P): HA 4.358 4.358 4.399 -0.041 RESID 87 (P): CA 62.726 62.726 63.253 -0.527 RESID 87 (P): CB 31.865 31.865 32.244 -0.379 RESID 88 (S): N 117.728 117.728 118.441 -0.713 RESID 88 (S): CA 56.104 56.104 55.740 0.364 RESID 88 (S): CB 63.529 63.529 63.084 0.445 RESID 88 (S): H 8.127 8.127 8.362 -0.235 RESID 89 (P): HA 4.118 4.118 4.687 -0.569 RESID 89 (P): C 178.100 178.100 177.044 1.056 RESID 89 (P): CA 65.267 65.267 62.906 2.361 RESID 89 (P): CB 31.768 31.768 32.025 -0.257 RESID 90 (E): N 118.598 118.598 120.558 -1.960 RESID 90 (E): HA 4.013 4.013 3.859 0.154 RESID 90 (E): C 178.500 178.500 178.856 -0.356 RESID 90 (E): CA 59.204 59.204 60.185 -0.981 RESID 90 (E): CB 29.188 29.188 28.648 0.540 RESID 90 (E): H 8.457 8.457 7.647 0.810 RESID 91 (Q): N 120.629 120.629 119.015 1.614 RESID 91 (Q): HA 4.060 4.060 4.112 -0.052 RESID 91 (Q): C 178.200 178.200 178.102 0.098 RESID 91 (Q): CA 57.928 57.928 58.303 -0.376 RESID 91 (Q): CB 28.938 28.938 28.043 0.895 RESID 91 (Q): H 7.823 7.823 8.552 -0.729 RESID 92 (L): N 120.262 120.262 117.857 2.405 RESID 92 (L): HA 3.701 3.701 4.064 -0.363 RESID 92 (L): C 177.700 177.700 178.932 -1.232 RESID 92 (L): CA 57.184 57.184 57.088 0.096 RESID 92 (L): CB 41.137 41.137 40.684 0.453 RESID 92 (L): H 7.962 7.962 7.977 -0.015 RESID 93 (N): N 117.378 117.378 117.653 -0.275 RESID 93 (N): HA 4.401 4.401 4.451 -0.050 RESID 93 (N): C 177.600 177.600 176.852 0.748 RESID 93 (N): CA 56.630 56.630 56.755 -0.125 RESID 93 (N): CB 38.732 38.732 38.790 -0.058 RESID 93 (N): H 8.258 8.258 8.222 0.036 RESID 94 (E): N 120.196 120.196 119.860 0.336 RESID 94 (E): HA 4.032 4.032 4.207 -0.175 RESID 94 (E): C 178.800 178.800 179.402 -0.602 RESID 94 (E): CA 59.097 59.097 58.750 0.347 RESID 94 (E): CB 29.446 29.446 29.575 -0.129 RESID 94 (E): H 7.732 7.732 7.769 -0.037 RESID 95 (I): N 120.690 120.690 120.969 -0.279 RESID 95 (I): HA 3.746 3.746 3.737 0.009 RESID 95 (I): C 178.500 178.500 178.288 0.212 RESID 95 (I): CA 64.361 64.361 63.164 1.197 RESID 95 (I): CB 38.351 38.351 36.689 1.662 RESID 95 (I): H 7.655 7.655 8.589 -0.934 RESID 96 (F): N 119.593 119.593 117.594 1.999 RESID 96 (F): HA 4.208 4.208 4.153 0.055 RESID 96 (F): C 177.500 177.500 177.753 -0.253 RESID 96 (F): CA 58.841 58.841 61.694 -2.853 RESID 96 (F): CB 37.592 37.592 38.076 -0.484 RESID 96 (F): H 8.372 8.372 8.472 -0.100 RESID 97 (S): N 113.979 113.979 114.127 -0.148 RESID 97 (S): HA 4.131 4.131 4.356 -0.225 RESID 97 (S): C 175.900 175.900 175.208 0.692 RESID 97 (S): CA 61.348 61.348 60.707 0.641 RESID 97 (S): CB 63.133 63.133 63.034 0.099 RESID 97 (S): H 8.066 8.066 8.000 0.066 RESID 98 (T): N 114.590 114.590 118.017 -3.427 RESID 98 (T): HA 4.218 4.218 4.207 0.011 RESID 98 (T): C 176.000 176.000 175.593 0.407 RESID 98 (T): CA 64.178 64.178 65.342 -1.164 RESID 98 (T): CB 69.359 69.359 69.495 -0.136 RESID 98 (T): H 7.558 7.558 7.613 -0.055 RESID 99 (I): N 119.971 119.971 121.069 -1.098 RESID 99 (I): HA 4.022 4.022 3.892 0.130 RESID 99 (I): C 176.200 176.200 176.815 -0.615 RESID 99 (I): CA 62.832 62.832 64.129 -1.297 RESID 99 (I): CB 38.723 38.723 38.409 0.314 RESID 99 (I): H 7.710 7.710 8.032 -0.322 RESID 100 (A): N 124.270 124.270 121.575 2.695 RESID 100 (A): HA 4.118 4.118 4.346 -0.228 RESID 100 (A): CA 52.661 52.661 52.574 0.087 RESID 100 (A): CB 18.923 18.923 18.725 0.198 RESID 100 (A): H 8.022 8.022 7.839 0.183 RESID 101 (A): N 121.274 121.274 120.781 0.493 RESID 101 (A): HA 4.109 4.109 4.053 0.056 RESID 101 (A): CA 53.408 53.408 53.137 0.271 RESID 101 (A): CB 18.232 18.232 18.054 0.178 RESID 101 (A): H 7.453 7.453 7.817 -0.364 RESID 102 (G): N 108.895 108.895 112.099 -3.204 RESID 102 (G): C 174.400 174.400 174.333 0.067 RESID 102 (G): CA 45.494 45.494 45.035 0.459 RESID 102 (G): H 8.505 8.505 9.029 -0.524 RESID 103 (K): N 120.273 120.273 121.046 -0.773 RESID 103 (K): HA 4.492 4.492 4.796 -0.304 RESID 103 (K): C 176.400 176.400 175.850 0.550 RESID 103 (K): CA 55.928 55.928 54.923 1.005 RESID 103 (K): CB 33.927 33.927 34.000 -0.073 RESID 103 (K): H 7.840 7.840 7.856 -0.016 RESID 104 (D): N 120.706 120.706 121.474 -0.768 RESID 104 (D): HA 4.499 4.499 4.453 0.046 RESID 104 (D): C 175.300 175.300 176.190 -0.890 RESID 104 (D): CA 54.989 54.989 55.459 -0.470 RESID 104 (D): CB 41.292 41.292 41.434 -0.142 RESID 104 (D): H 8.533 8.533 8.742 -0.209 RESID 105 (S): N 111.957 111.957 114.426 -2.469 RESID 105 (S): HA 4.798 4.798 4.788 0.010 RESID 105 (S): C 174.400 174.400 173.947 0.453 RESID 105 (S): CA 57.085 57.085 57.828 -0.743 RESID 105 (S): CB 64.825 64.825 64.560 0.265 RESID 105 (S): H 7.593 7.593 8.047 -0.454 RESID 106 (I): N 117.998 117.998 123.420 -5.422 RESID 106 (I): HA 4.881 4.881 4.422 0.459 RESID 106 (I): CA 58.828 58.828 60.586 -1.758 RESID 106 (I): CB 41.368 41.368 40.205 1.163 RESID 106 (I): H 8.603 8.603 8.160 0.443 RESID 107 (T): HA 4.861 4.861 4.845 0.016 RESID 107 (T): CA 59.889 59.889 60.007 -0.118 RESID 107 (T): CB 72.297 72.297 72.311 -0.014 RESID 108 (E): N 122.308 122.308 123.685 -1.377 RESID 108 (E): HA 3.977 3.977 3.474 0.503 RESID 108 (E): CA 60.890 60.890 60.515 0.375 RESID 108 (E): CB 29.526 29.526 28.998 0.527 RESID 108 (E): H 9.466 9.466 9.160 0.306 RESID 109 (T): N 115.054 115.054 112.809 2.245 RESID 109 (T): HA 3.996 3.996 4.099 -0.103 RESID 109 (T): CA 66.447 66.447 66.023 0.424 RESID 109 (T): CB 68.440 68.440 68.161 0.279 RESID 109 (T): H 8.056 8.056 8.262 -0.206 RESID 110 (D): N 122.782 122.782 122.652 0.130 RESID 110 (D): HA 4.239 4.239 4.546 -0.307 RESID 110 (D): CA 57.660 57.660 56.770 0.890 RESID 110 (D): CB 41.009 41.009 41.018 -0.009 RESID 110 (D): H 7.724 7.724 7.748 -0.024 RESID 111 (M): N 118.815 118.815 119.728 -0.913 RESID 111 (M): HA 3.697 3.697 3.977 -0.280 RESID 111 (M): CA 60.349 60.349 59.583 0.766 RESID 111 (M): CB 34.330 34.330 32.550 1.780 RESID 111 (M): H 7.838 7.838 8.243 -0.405 RESID 112 (Q): N 119.936 119.936 119.368 0.568 RESID 112 (Q): HA 4.003 4.003 4.030 -0.027 RESID 112 (Q): CA 58.941 58.941 58.501 0.440 RESID 112 (Q): CB 28.308 28.308 28.240 0.068 RESID 112 (Q): H 8.306 8.306 8.358 -0.052 RESID 113 (K): N 122.060 122.060 118.538 3.522 RESID 113 (K): HA 3.978 3.978 4.110 -0.132 RESID 113 (K): CA 58.991 58.991 57.601 1.390 RESID 113 (K): CB 32.169 32.169 32.527 -0.358 RESID 113 (K): H 8.372 8.372 7.692 0.680 RESID 114 (A): N 119.673 119.673 120.109 -0.436 RESID 114 (A): HA 4.253 4.253 4.341 -0.088 RESID 114 (A): C 177.400 177.400 177.782 -0.382 RESID 114 (A): CA 52.116 52.116 52.032 0.083 RESID 114 (A): CB 19.202 19.202 18.476 0.726 RESID 114 (A): H 7.403 7.403 7.543 -0.140 RESID 115 (G): N 131.200 131.200 106.774 24.426 RESID 115 (G): C 175.300 175.300 174.326 0.974 RESID 115 (G): CA 45.484 45.484 45.330 0.154 RESID 115 (G): H 7.735 7.735 7.892 -0.157 RESID 116 (M): N 118.811 118.811 120.302 -1.491 RESID 116 (M): HA 4.225 4.225 4.526 -0.301 RESID 116 (M): C 175.600 175.600 175.810 -0.210 RESID 116 (M): CA 56.950 56.950 55.057 1.893 RESID 116 (M): CB 33.851 33.851 33.451 0.400 RESID 116 (M): H 7.489 7.489 7.526 -0.037 RESID 117 (S): N 118.393 118.393 118.360 0.033 RESID 117 (S): HA 4.374 4.374 4.491 -0.117 RESID 117 (S): C 174.800 174.800 175.637 -0.837 RESID 117 (S): CA 56.930 56.930 57.182 -0.252 RESID 117 (S): CB 65.623 65.623 64.485 1.138 RESID 117 (S): H 8.537 8.537 8.439 0.098 RESID 118 (A): N 124.185 124.185 125.346 -1.161 RESID 118 (A): HA 3.946 3.946 4.043 -0.097 RESID 118 (A): C 170.200 170.200 179.524 -9.324 RESID 118 (A): CA 55.627 55.627 55.106 0.521 RESID 118 (A): CB 17.964 17.964 18.104 -0.140 RESID 118 (A): H 8.824 8.824 8.839 -0.015 RESID 119 (E): N 117.484 117.484 117.686 -0.202 RESID 119 (E): HA 3.954 3.954 4.041 -0.087 RESID 119 (E): C 169.700 169.700 179.376 -9.676 RESID 119 (E): CA 60.016 60.016 59.626 0.390 RESID 119 (E): CB 28.990 28.990 28.815 0.175 RESID 119 (E): H 8.747 8.747 8.912 -0.165 RESID 120 (Q): N 121.575 121.575 118.017 3.558 RESID 120 (Q): HA 3.932 3.932 4.251 -0.319 RESID 120 (Q): C 177.900 177.900 178.290 -0.390 RESID 120 (Q): CA 59.022 59.022 57.619 1.403 RESID 120 (Q): CB 28.870 28.870 28.904 -0.034 RESID 120 (Q): H 7.716 7.716 7.732 -0.016 RESID 121 (I): N 120.829 120.829 120.890 -0.061 RESID 121 (I): HA 3.511 3.511 3.668 -0.157 RESID 121 (I): CA 65.948 65.948 64.931 1.017 RESID 121 (I): CB 38.026 38.026 36.967 1.059 RESID 121 (I): H 8.282 8.282 8.531 -0.249 RESID 122 (E): N 119.183 119.183 117.386 1.797 RESID 122 (E): HA 3.760 3.760 4.048 -0.288 RESID 122 (E): C 178.900 178.900 178.648 0.252 RESID 122 (E): CA 59.188 59.188 58.562 0.626 RESID 122 (E): CB 28.963 28.963 29.176 -0.213 RESID 122 (E): H 8.192 8.192 8.390 -0.198 RESID 123 (Y): N 120.766 120.766 122.077 -1.311 RESID 123 (Y): HA 4.010 4.010 4.172 -0.162 RESID 123 (Y): C 177.700 177.700 177.131 0.569 RESID 123 (Y): CA 61.797 61.797 61.486 0.311 RESID 123 (Y): CB 37.919 37.919 38.805 -0.886 RESID 123 (Y): H 7.637 7.637 7.734 -0.097 RESID 124 (V): N 122.269 122.269 119.042 3.227 RESID 124 (V): HA 3.139 3.139 3.474 -0.335 RESID 124 (V): C 170.900 170.900 177.968 -7.068 RESID 124 (V): CA 67.172 67.172 66.815 0.357 RESID 124 (V): CB 31.308 31.308 31.680 -0.372 RESID 124 (V): H 7.976 7.976 8.493 -0.517 RESID 125 (K): N 117.140 117.140 116.240 0.900 RESID 125 (K): HA 3.189 3.189 4.326 -1.137 RESID 125 (K): CA 58.878 58.878 58.400 0.478 RESID 125 (K): CB 32.179 32.179 32.370 -0.191 RESID 125 (K): H 7.967 7.967 8.007 -0.040 RESID 126 (A): N 118.076 118.076 119.573 -1.497 RESID 126 (A): HA 4.174 4.174 4.339 -0.165 RESID 126 (A): C 178.500 178.500 178.187 0.313 RESID 126 (A): CA 52.910 52.910 53.295 -0.385 RESID 126 (A): CB 19.425 19.425 19.647 -0.222 RESID 126 (A): H 7.386 7.386 7.429 -0.043 RESID 127 (N): N 114.608 114.608 117.043 -2.435 RESID 127 (N): HA 4.647 4.647 4.542 0.105 RESID 127 (N): C 173.900 173.900 175.398 -1.498 RESID 127 (N): CA 54.749 54.749 54.418 0.331 RESID 127 (N): CB 41.696 41.696 40.297 1.399 RESID 127 (N): H 7.276 7.276 7.851 -0.575 RESID 128 (L): N 122.909 122.909 121.703 1.206 RESID 128 (L): HA 4.529 4.529 4.825 -0.296 RESID 128 (L): CA 53.867 53.867 51.964 1.903 RESID 128 (L): CB 41.539 41.539 43.296 -1.757 RESID 128 (L): H 7.985 7.985 8.000 -0.015 RESID 129 (P): HA 4.448 4.448 4.313 0.135 RESID 129 (P): C 177.500 177.500 176.061 1.439 RESID 129 (P): CA 62.193 62.193 63.343 -1.150 RESID 129 (P): CB 32.142 32.142 32.596 -0.454 RESID 130 (Q): N 122.257 122.257 121.152 1.105 RESID 130 (Q): HA 4.110 4.110 3.502 0.608 RESID 130 (Q): CA 56.201 56.201 56.960 -0.759 RESID 130 (Q): CB 30.013 30.013 29.949 0.064 RESID 130 (Q): H 8.493 8.493 8.630 -0.137 RESID 131 (K): N 125.905 125.905 117.093 8.812 RESID 131 (K): HA 4.181 4.181 4.288 -0.107 RESID 131 (K): C 176.400 176.400 176.635 -0.235 RESID 131 (K): CA 56.137 56.137 55.286 0.851 RESID 131 (K): CB 35.078 35.078 34.182 0.895 RESID 131 (K): H 8.180 8.180 7.604 0.576 RESID 132 (G): N 123.073 123.073 114.079 8.994 RESID 132 (G): H 8.071 8.071 8.456 -0.385 RESID 133 (D): CA 54.013 54.013 53.625 0.388 RESID 133 (D): CB 40.622 40.622 41.292 -0.670 RESID 134 (G): N 108.689 108.689 107.012 1.677 RESID 134 (G): CA 45.194 45.194 44.776 0.418 RESID 134 (G): H 7.729 7.729 7.902 -0.173 RESID 135 (Y): HA 4.723 4.723 5.230 -0.507 RESID 135 (Y): C 175.300 175.300 175.355 -0.055 RESID 135 (Y): CA 58.138 58.138 56.622 1.516 RESID 135 (Y): CB 40.943 40.943 41.388 -0.445 RESID 136 (D): N 122.768 122.768 120.394 2.374 RESID 136 (D): HA 4.547 4.547 4.335 0.212 RESID 136 (D): C 175.100 175.100 178.140 -3.040 RESID 136 (D): CA 52.882 52.882 55.656 -2.774 RESID 136 (D): CB 41.308 41.308 41.021 0.287 RESID 136 (D): H 8.737 8.737 8.680 0.057 RESID 137 (Y): N 124.052 124.052 115.689 8.363 RESID 137 (Y): HA 4.218 4.218 4.240 -0.022 RESID 137 (Y): C 176.000 176.000 175.463 0.537 RESID 137 (Y): CA 58.786 58.786 60.126 -1.340 RESID 137 (Y): CB 38.481 38.481 37.088 1.393 RESID 137 (Y): H 7.526 7.526 8.590 -1.064 RESID 138 (A): N 124.484 124.484 119.955 4.529 RESID 138 (A): HA 3.867 3.867 3.891 -0.024 RESID 138 (A): CA 54.520 54.520 52.599 1.921 RESID 138 (A): CB 18.142 18.142 18.427 -0.285 RESID 138 (A): H 7.839 7.839 7.921 -0.082 RESID 139 (A): N 119.418 119.418 123.203 -3.785 RESID 139 (A): HA 4.070 4.070 4.251 -0.181 RESID 139 (A): CA 53.304 53.304 54.878 -1.574 RESID 139 (A): CB 18.856 18.856 18.514 0.342 RESID 139 (A): H 7.632 7.632 8.132 -0.500 RESID 140 (W): N 119.411 119.411 118.008 1.403 RESID 140 (W): HA 4.443 4.443 4.474 -0.031 RESID 140 (W): C 169.900 169.900 177.022 -7.122 RESID 140 (W): CA 58.403 58.403 59.078 -0.675 RESID 140 (W): CB 30.053 30.053 29.584 0.469 RESID 140 (W): H 7.618 7.618 8.067 -0.449 RESID 141 (V): N 119.003 119.003 116.961 2.042 RESID 141 (V): HA 3.788 3.788 3.337 0.451 RESID 141 (V): C 177.600 177.600 176.798 0.802 RESID 141 (V): CA 62.843 62.843 63.370 -0.527 RESID 141 (V): CB 32.438 32.438 31.504 0.934 RESID 141 (V): H 7.715 7.715 7.190 0.525 RESID 142 (K): N 123.396 123.396 118.387 5.009 RESID 142 (K): HA 4.183 4.183 4.182 0.001 RESID 142 (K): CA 56.610 56.610 56.959 -0.349 RESID 142 (K): CB 32.952 32.952 32.630 0.322 RESID 142 (K): H 7.655 7.655 7.842 -0.187 RESID 143 (T): N 114.838 114.838 112.383 2.455 RESID 143 (T): HA 4.262 4.262 4.308 -0.046 RESID 143 (T): CA 61.601 61.601 61.088 0.513 RESID 143 (T): CB 69.843 69.843 67.737 2.106 RESID 143 (T): H 7.904 7.904 7.454 0.450 N HA C CA CB H RESID 3 (S): 1.865 ----- 0.147 -4.867 1.276 -0.473 RESID 4 (S): -1.347 -0.360 0.391 0.309 -0.374 0.440 RESID 5 (G): -1.096 ----- 2.926 0.292 ----- -1.002 RESID 6 (V): 1.232 -0.192 ----- 1.919 -1.898 -0.176 RESID 7 (T): 2.970 0.183 ----- -3.199 1.440 0.254 RESID 8 (A): -1.567 0.087 ----- -0.013 -0.709 0.060 RESID 9 (E): 0.608 -0.029 -9.731 0.606 -0.119 0.143 RESID 10 (Q): 1.846 -0.670 -0.579 0.122 -0.090 -0.329 RESID 11 (M): 0.928 0.692 2.066 -0.762 -1.752 0.017 RESID 12 (Q): 2.346 0.089 0.269 1.286 -0.778 0.099 RESID 13 (E): 0.140 0.123 -8.871 -0.113 -0.588 -0.138 RESID 14 (F): 2.943 0.569 0.918 -1.261 -0.668 0.058 RESID 15 (K): 1.621 1.054 -0.430 -0.340 0.636 1.327 RESID 16 (Q): -0.702 0.233 -8.793 0.818 0.531 0.221 RESID 17 (S): -0.741 0.050 -2.072 -0.429 -0.192 0.189 RESID 18 (F): 4.535 -1.546 -0.121 4.473 1.483 0.264 RESID 19 (D): -6.908 0.041 0.638 -0.443 -0.598 0.255 RESID 20 (A): -0.514 -0.162 -9.254 -0.007 -0.723 -0.400 RESID 21 (F): -1.937 -0.271 -1.356 -0.582 -0.947 -0.718 RESID 22 (D): 2.243 -0.387 0.482 -2.830 -5.388 -1.200 RESID 23 (G): 0.725 ----- 0.080 2.340 ----- -1.009 RESID 24 (N): -6.514 -0.074 -0.285 -1.827 -3.104 -1.158 RESID 25 (H): -0.232 -0.379 -0.901 -0.952 -0.878 -1.499 RESID 26 (D): -0.202 -0.030 ----- -0.676 -0.205 -0.102 RESID 27 (G): 5.809 ----- -1.062 0.671 ----- 1.718 RESID 28 (I): 1.090 0.167 2.552 -0.536 1.609 0.290 RESID 29 (L): 6.565 0.564 1.197 -0.172 -4.638 0.470 RESID 30 (D): 4.076 -0.183 -1.930 -0.328 -3.120 1.004 RESID 31 (K): -7.018 -0.601 -8.478 1.425 0.738 -0.464 RESID 32 (L): 1.821 0.015 -1.146 -0.623 -0.526 -0.747 RESID 33 (E): 5.816 -0.125 ----- 1.064 1.933 0.932 RESID 34 (F): -3.516 0.048 -0.516 0.517 -2.142 0.984 RESID 35 (R): 1.914 -0.501 0.323 0.051 -0.279 -1.351 RESID 36 (S): 0.108 -0.222 ----- 0.147 -0.627 -0.180 RESID 37 (C): 1.994 -0.198 ----- -1.850 -1.267 -1.014 RESID 38 (L): -0.890 -0.219 -7.046 1.934 0.357 -0.032 RESID 39 (S): -0.873 -0.235 1.315 0.121 -0.419 1.019 RESID 40 (S): 1.617 -0.068 -0.245 0.579 -0.021 -0.131 RESID 41 (M): -1.692 -0.004 -0.136 -0.041 0.812 -0.526 RESID 42 (G): 1.376 ----- 0.987 0.802 ----- -0.325 RESID 43 (L): -0.949 -0.570 -0.799 -0.005 -0.695 -0.384 RESID 44 (I): -2.899 -0.046 -0.209 -1.213 1.171 -0.539 RESID 45 (D): -1.174 -0.271 0.895 1.632 -3.396 -0.149 RESID 46 (I): -0.989 -0.212 -0.438 0.891 3.510 -0.559 RESID 47 (D): -5.046 0.044 0.448 -2.461 -0.183 0.072 RESID 48 (F): 6.205 -0.383 1.126 2.341 -1.556 0.657 RESID 49 (T): -4.980 0.077 -0.044 -1.921 1.063 -0.339 RESID 50 (G): -5.223 ----- ----- 0.436 ----- -1.775 RESID 51 (G): -0.432 ----- ----- 0.953 ----- 0.609 RESID 52 (E): 1.816 0.150 -0.303 -0.153 0.633 0.556 RESID 53 (D): -1.366 0.422 -0.412 -2.587 1.617 -0.175 RESID 54 (A): 3.713 -0.127 -8.759 0.645 -0.069 0.406 RESID 55 (Q): 0.215 0.013 0.690 0.291 -0.193 0.306 RESID 56 (Y): 0.497 -0.137 -0.769 1.873 -0.709 0.336 RESID 57 (D): -0.485 -0.246 -0.433 -0.249 -0.231 0.261 RESID 58 (A): -1.662 -0.068 -9.468 -0.031 -0.658 -0.753 RESID 59 (I): 2.300 -0.218 0.487 1.228 0.683 -0.295 RESID 60 (Y): -1.699 -0.592 0.949 1.252 -0.184 -0.486 RESID 61 (N): 0.874 -0.214 1.149 0.675 -0.762 0.001 RESID 62 (N): 2.584 -0.195 ----- 0.368 -0.215 0.436 RESID 63 (V): -0.062 -0.460 ----- 0.887 -0.442 0.242 RESID 64 (T): -4.115 -0.552 1.761 2.264 0.070 -0.169 RESID 65 (K): -1.519 -0.490 0.326 1.828 -2.697 -0.325 RESID 66 (G): -0.034 ----- 2.248 -0.503 ----- 0.039 RESID 67 (E): 0.568 -0.294 -0.298 1.962 -1.547 -0.099 RESID 68 (N): 0.947 0.234 -0.130 -0.728 -0.919 -0.231 RESID 69 (G): 4.436 ----- -1.358 -0.730 ----- -0.119 RESID 70 (V): 5.779 -0.824 0.713 1.593 1.376 1.025 RESID 71 (S): 2.699 0.211 -0.581 0.529 0.274 1.027 RESID 72 (F): 3.969 -0.916 0.277 1.932 -0.395 0.277 RESID 73 (D): -2.581 -0.383 1.101 1.679 0.555 1.254 RESID 74 (N): -0.441 0.147 0.070 -1.058 -1.223 -0.438 RESID 75 (Y): 5.930 -0.216 -1.075 -0.220 0.341 0.045 RESID 76 (V): 0.913 -1.065 -1.164 0.782 -0.152 0.387 RESID 77 (Q): 0.423 -0.723 0.356 1.813 -0.217 -1.119 RESID 78 (Y): -0.952 -0.227 0.473 0.509 -0.559 0.056 RESID 79 (M): -0.965 0.156 -8.636 -3.759 -1.716 -0.447 RESID 80 (K): 2.073 -0.101 -0.550 -1.069 -0.305 0.377 RESID 81 (E): 1.282 -0.093 0.114 -0.927 0.292 -0.733 RESID 82 (K): 1.262 -0.018 ----- -0.775 -0.955 -0.251 RESID 83 (N): 1.532 0.117 0.298 -1.914 0.418 -0.287 RESID 84 (D): 4.345 -0.274 ----- 0.023 0.744 -0.200 RESID 85 (E): 0.848 0.082 ----- -1.689 0.306 0.430 RESID 86 (N): 1.278 -0.222 ----- 0.904 -0.428 0.431 RESID 87 (P): ----- -0.041 ----- -0.527 -0.379 ----- RESID 88 (S): -0.713 ----- ----- 0.364 0.445 -0.235 RESID 89 (P): ----- -0.569 1.056 2.361 -0.257 ----- RESID 90 (E): -1.960 0.154 -0.356 -0.981 0.540 0.810 RESID 91 (Q): 1.614 -0.052 0.098 -0.376 0.895 -0.729 RESID 92 (L): 2.405 -0.363 -1.232 0.096 0.453 -0.015 RESID 93 (N): -0.275 -0.050 0.748 -0.125 -0.058 0.036 RESID 94 (E): 0.336 -0.175 -0.602 0.347 -0.129 -0.037 RESID 95 (I): -0.279 0.009 0.212 1.197 1.662 -0.934 RESID 96 (F): 1.999 0.055 -0.253 -2.853 -0.484 -0.100 RESID 97 (S): -0.148 -0.225 0.692 0.641 0.099 0.066 RESID 98 (T): -3.427 0.011 0.407 -1.164 -0.136 -0.055 RESID 99 (I): -1.098 0.130 -0.615 -1.297 0.314 -0.322 RESID 100 (A): 2.695 -0.228 ----- 0.087 0.198 0.183 RESID 101 (A): 0.493 0.056 ----- 0.271 0.178 -0.364 RESID 102 (G): -3.204 ----- 0.067 0.459 ----- -0.524 RESID 103 (K): -0.773 -0.304 0.550 1.005 -0.073 -0.016 RESID 104 (D): -0.768 0.046 -0.890 -0.470 -0.142 -0.209 RESID 105 (S): -2.469 0.010 0.453 -0.743 0.265 -0.454 RESID 106 (I): -5.422 0.459 ----- -1.758 1.163 0.443 RESID 107 (T): ----- 0.016 ----- -0.118 -0.014 ----- RESID 108 (E): -1.377 0.503 ----- 0.375 0.527 0.306 RESID 109 (T): 2.245 -0.103 ----- 0.424 0.279 -0.206 RESID 110 (D): 0.130 -0.307 ----- 0.890 -0.009 -0.024 RESID 111 (M): -0.913 -0.280 ----- 0.766 1.780 -0.405 RESID 112 (Q): 0.568 -0.027 ----- 0.440 0.068 -0.052 RESID 113 (K): 3.522 -0.132 ----- 1.390 -0.358 0.680 RESID 114 (A): -0.436 -0.088 -0.382 0.083 0.726 -0.140 RESID 115 (G): 24.426 ----- 0.974 0.154 ----- -0.157 RESID 116 (M): -1.491 -0.301 -0.210 1.893 0.400 -0.037 RESID 117 (S): 0.033 -0.117 -0.837 -0.252 1.138 0.098 RESID 118 (A): -1.161 -0.097 -9.324 0.521 -0.140 -0.015 RESID 119 (E): -0.202 -0.087 -9.676 0.390 0.175 -0.165 RESID 120 (Q): 3.558 -0.319 -0.390 1.403 -0.034 -0.016 RESID 121 (I): -0.061 -0.157 ----- 1.017 1.059 -0.249 RESID 122 (E): 1.797 -0.288 0.252 0.626 -0.213 -0.198 RESID 123 (Y): -1.311 -0.162 0.569 0.311 -0.886 -0.097 RESID 124 (V): 3.227 -0.335 -7.068 0.357 -0.372 -0.517 RESID 125 (K): 0.900 -1.137 ----- 0.478 -0.191 -0.040 RESID 126 (A): -1.497 -0.165 0.313 -0.385 -0.222 -0.043 RESID 127 (N): -2.435 0.105 -1.498 0.331 1.399 -0.575 RESID 128 (L): 1.206 -0.296 ----- 1.903 -1.757 -0.015 RESID 129 (P): ----- 0.135 1.439 -1.150 -0.454 ----- RESID 130 (Q): 1.105 0.608 ----- -0.759 0.064 -0.137 RESID 131 (K): 8.812 -0.107 -0.235 0.851 0.895 0.576 RESID 132 (G): 8.994 ----- ----- ----- ----- -0.385 RESID 133 (D): ----- ----- ----- 0.388 -0.670 ----- RESID 134 (G): 1.677 ----- ----- 0.418 ----- -0.173 RESID 135 (Y): ----- -0.507 -0.055 1.516 -0.445 ----- RESID 136 (D): 2.374 0.212 -3.040 -2.774 0.287 0.057 RESID 137 (Y): 8.363 -0.022 0.537 -1.340 1.393 -1.064 RESID 138 (A): 4.529 -0.024 ----- 1.921 -0.285 -0.082 RESID 139 (A): -3.785 -0.181 ----- -1.574 0.342 -0.500 RESID 140 (W): 1.403 -0.031 -7.122 -0.675 0.469 -0.449 RESID 141 (V): 2.042 0.451 0.802 -0.527 0.934 0.525 RESID 142 (K): 5.009 0.001 ----- -0.349 0.322 -0.187 RESID 143 (T): 2.455 -0.046 ----- 0.513 2.106 0.450 DATA CS_STAT_INFO N RMS: 3.615 ppm Count: 135 Average Difference: -0.756 +/- 3.549 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 145 Average Difference: 0.087 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 3.238 ppm Count: 104 Average Difference: 0.964 +/- 3.106 ppm DATA CS_STAT_INFO CA RMS: 1.322 ppm Count: 141 Average Difference: -0.076 +/- 1.325 ppm DATA CS_STAT_INFO CB RMS: 1.201 ppm Count: 129 Average Difference: 0.122 +/- 1.199 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 135 Average Difference: 0.071 +/- 0.560 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 173.709 5.191 RESID 2 (S): CA 57.200 57.200 59.346 -2.146 RESID 3 (S): N 121.400 121.400 118.354 3.046 RESID 3 (S): C 174.700 174.700 173.431 1.269 RESID 3 (S): CA 54.500 54.500 58.071 -3.571 RESID 3 (S): CB 63.800 63.800 65.779 -1.979 RESID 3 (S): H 7.600 7.600 8.542 -0.942 RESID 4 (S): N 118.232 118.232 118.495 -0.263 RESID 4 (S): HA 4.352 4.352 4.726 -0.374 RESID 4 (S): C 175.000 175.000 175.208 -0.208 RESID 4 (S): CA 58.739 58.739 57.987 0.752 RESID 4 (S): CB 63.735 63.735 64.029 -0.294 RESID 4 (S): H 8.245 8.245 8.475 -0.230 RESID 5 (G): N 111.015 111.015 110.392 0.623 RESID 5 (G): C 175.900 175.900 174.130 1.770 RESID 5 (G): CA 45.178 45.178 45.091 0.087 RESID 5 (G): H 8.282 8.282 8.567 -0.285 RESID 6 (V): N 119.582 119.582 117.659 1.923 RESID 6 (V): HA 4.336 4.336 4.290 0.046 RESID 6 (V): CA 61.360 61.360 60.403 0.957 RESID 6 (V): CB 33.324 33.324 33.301 0.023 RESID 6 (V): H 7.829 7.829 7.276 0.553 RESID 7 (T): N 118.152 118.152 116.431 1.721 RESID 7 (T): HA 4.319 4.319 4.513 -0.194 RESID 7 (T): CA 61.162 61.162 60.885 0.277 RESID 7 (T): CB 71.098 71.098 70.413 0.685 RESID 7 (T): H 8.366 8.366 8.081 0.285 RESID 8 (A): N 124.443 124.443 125.739 -1.296 RESID 8 (A): HA 4.013 4.013 4.168 -0.155 RESID 8 (A): CA 55.321 55.321 54.968 0.353 RESID 8 (A): CB 17.954 17.954 18.898 -0.943 RESID 8 (A): H 8.796 8.796 8.734 0.062 RESID 9 (E): N 118.606 118.606 118.144 0.462 RESID 9 (E): HA 3.922 3.922 3.969 -0.047 RESID 9 (E): C 169.300 169.300 179.098 -9.798 RESID 9 (E): CA 60.093 60.093 59.714 0.379 RESID 9 (E): CB 28.933 28.933 28.990 -0.057 RESID 9 (E): H 8.646 8.646 8.317 0.329 RESID 10 (Q): N 121.225 121.225 119.379 1.846 RESID 10 (Q): HA 3.693 3.693 4.431 -0.738 RESID 10 (Q): C 177.800 177.800 178.639 -0.839 RESID 10 (Q): CA 58.328 58.328 58.840 -0.512 RESID 10 (Q): CB 28.672 28.672 28.611 0.061 RESID 10 (Q): H 7.685 7.685 7.814 -0.129 RESID 11 (M): N 118.608 118.608 116.127 2.481 RESID 11 (M): HA 4.312 4.312 4.739 -0.427 RESID 11 (M): C 178.800 178.800 177.616 1.184 RESID 11 (M): CA 57.764 57.764 57.904 -0.140 RESID 11 (M): CB 30.911 30.911 31.983 -1.071 RESID 11 (M): H 8.346 8.346 8.045 0.301 RESID 12 (Q): N 118.886 118.886 115.996 2.890 RESID 12 (Q): HA 4.054 4.054 4.370 -0.316 RESID 12 (Q): C 178.500 178.500 178.122 0.378 RESID 12 (Q): CA 58.776 58.776 57.183 1.593 RESID 12 (Q): CB 28.168 28.168 29.661 -1.493 RESID 12 (Q): H 7.737 7.737 7.895 -0.158 RESID 13 (E): N 121.503 121.503 121.548 -0.045 RESID 13 (E): HA 4.057 4.057 4.093 -0.036 RESID 13 (E): C 170.100 170.100 178.983 -8.883 RESID 13 (E): CA 59.477 59.477 59.465 0.013 RESID 13 (E): CB 29.118 29.118 29.932 -0.814 RESID 13 (E): H 7.614 7.614 8.157 -0.543 RESID 14 (F): N 119.656 119.656 119.477 0.179 RESID 14 (F): HA 5.120 5.120 4.516 0.604 RESID 14 (F): C 178.400 178.400 176.929 1.471 RESID 14 (F): CA 57.878 57.878 59.924 -2.046 RESID 14 (F): CB 37.830 37.830 39.070 -1.240 RESID 14 (F): H 8.661 8.661 8.898 -0.237 RESID 15 (K): N 121.752 121.752 120.003 1.749 RESID 15 (K): HA 4.030 4.030 3.018 1.012 RESID 15 (K): C 177.600 177.600 177.855 -0.255 RESID 15 (K): CA 59.095 59.095 59.167 -0.072 RESID 15 (K): CB 32.008 32.008 31.746 0.262 RESID 15 (K): H 8.620 8.620 7.399 1.221 RESID 16 (Q): N 117.648 117.648 117.961 -0.313 RESID 16 (Q): HA 4.132 4.132 3.856 0.276 RESID 16 (Q): C 169.500 169.500 178.555 -9.055 RESID 16 (Q): CA 59.172 59.172 58.048 1.124 RESID 16 (Q): CB 28.548 28.548 27.987 0.561 RESID 16 (Q): H 7.994 7.994 7.606 0.388 RESID 17 (S): N 115.990 115.990 116.221 -0.231 RESID 17 (S): HA 4.353 4.353 4.354 -0.001 RESID 17 (S): C 175.100 175.100 177.009 -1.909 RESID 17 (S): CA 61.404 61.404 62.051 -0.647 RESID 17 (S): CB 62.851 62.851 63.314 -0.463 RESID 17 (S): H 8.238 8.238 8.017 0.221 RESID 18 (F): N 124.236 124.236 119.396 4.840 RESID 18 (F): HA 3.626 3.626 4.999 -1.373 RESID 18 (F): C 177.400 177.400 178.046 -0.646 RESID 18 (F): CA 62.408 62.408 59.327 3.081 RESID 18 (F): CB 40.164 40.164 38.207 1.957 RESID 18 (F): H 8.605 8.605 7.979 0.626 RESID 19 (D): N 116.393 116.393 122.474 -6.081 RESID 19 (D): HA 4.297 4.297 4.073 0.224 RESID 19 (D): C 178.900 178.900 178.876 0.024 RESID 19 (D): CA 57.151 57.151 57.854 -0.703 RESID 19 (D): CB 40.100 40.100 39.800 0.300 RESID 19 (D): H 8.539 8.539 8.050 0.489 RESID 20 (A): N 121.291 121.291 121.762 -0.471 RESID 20 (A): HA 3.865 3.865 3.901 -0.036 RESID 20 (A): C 169.300 169.300 178.382 -9.082 RESID 20 (A): CA 54.443 54.443 54.534 -0.091 RESID 20 (A): CB 17.830 17.830 18.409 -0.579 RESID 20 (A): H 7.600 7.600 7.965 -0.365 RESID 21 (F): N 114.007 114.007 114.037 -0.030 RESID 21 (F): HA 4.287 4.287 4.611 -0.324 RESID 21 (F): C 175.000 175.000 175.180 -0.180 RESID 21 (F): CA 59.469 59.469 58.103 1.366 RESID 21 (F): CB 39.508 39.508 39.524 -0.016 RESID 21 (F): H 7.308 7.308 7.623 -0.315 RESID 22 (D): N 122.514 122.514 120.187 2.327 RESID 22 (D): HA 4.402 4.402 5.032 -0.630 RESID 22 (D): C 177.500 177.500 176.952 0.548 RESID 22 (D): CA 52.146 52.146 52.699 -0.553 RESID 22 (D): CB 38.170 38.170 43.928 -5.758 RESID 22 (D): H 7.356 7.356 7.651 -0.295 RESID 23 (G): N 111.760 111.760 109.000 2.760 RESID 23 (G): C 174.300 174.300 174.185 0.115 RESID 23 (G): CA 47.327 47.327 45.535 1.792 RESID 23 (G): H 7.578 7.578 8.683 -1.105 RESID 24 (N): N 113.459 113.459 119.586 -6.127 RESID 24 (N): HA 4.578 4.578 4.755 -0.177 RESID 24 (N): C 175.100 175.100 174.872 0.228 RESID 24 (N): CA 50.900 50.900 52.966 -2.066 RESID 24 (N): CB 36.737 36.737 39.970 -3.233 RESID 24 (N): H 7.506 7.506 8.753 -1.247 RESID 25 (H): N 115.226 115.226 114.298 0.928 RESID 25 (H): HA 4.194 4.194 4.366 -0.172 RESID 25 (H): C 174.100 174.100 174.521 -0.421 RESID 25 (H): CA 56.193 56.193 57.047 -0.854 RESID 25 (H): CB 26.312 26.312 26.388 -0.076 RESID 25 (H): H 7.567 7.567 9.414 -1.847 RESID 26 (D): N 118.449 118.449 121.201 -2.752 RESID 26 (D): HA 4.650 4.650 4.477 0.173 RESID 26 (D): CA 53.145 53.145 55.860 -2.715 RESID 26 (D): CB 40.831 40.831 41.442 -0.611 RESID 26 (D): H 8.209 8.209 8.341 -0.133 RESID 27 (G): N 113.412 113.412 104.564 8.848 RESID 27 (G): C 172.600 172.600 172.691 -0.091 RESID 27 (G): CA 45.746 45.746 45.166 0.580 RESID 27 (G): H 10.418 10.418 8.993 1.425 RESID 28 (I): N 117.354 117.354 113.696 3.658 RESID 28 (I): HA 4.773 4.773 4.684 0.089 RESID 28 (I): C 175.500 175.500 172.816 2.684 RESID 28 (I): CA 58.674 58.674 58.377 0.297 RESID 28 (I): CB 42.992 42.992 41.622 1.370 RESID 28 (I): H 7.656 7.656 7.109 0.547 RESID 29 (L): N 126.371 126.371 121.134 5.237 RESID 29 (L): HA 5.405 5.405 5.135 0.270 RESID 29 (L): C 176.000 176.000 175.004 0.996 RESID 29 (L): CA 52.435 52.435 52.628 -0.193 RESID 29 (L): CB 41.776 41.776 46.542 -4.766 RESID 29 (L): H 8.920 8.920 8.379 0.541 RESID 30 (D): N 125.973 125.973 123.065 2.908 RESID 30 (D): HA 4.658 4.658 4.736 -0.078 RESID 30 (D): C 174.700 174.700 176.783 -2.083 RESID 30 (D): CA 52.633 52.633 53.083 -0.450 RESID 30 (D): CB 40.606 40.606 43.653 -3.047 RESID 30 (D): H 9.230 9.230 8.562 0.668 RESID 31 (K): N 116.128 116.128 123.545 -7.417 RESID 31 (K): HA 3.583 3.583 4.198 -0.615 RESID 31 (K): C 170.100 170.100 178.904 -8.804 RESID 31 (K): CA 60.769 60.769 59.151 1.618 RESID 31 (K): CB 33.070 33.070 32.133 0.937 RESID 31 (K): H 8.140 8.140 8.671 -0.531 RESID 32 (L): N 120.781 120.781 118.811 1.970 RESID 32 (L): HA 4.126 4.126 4.035 0.091 RESID 32 (L): C 177.500 177.500 178.429 -0.929 RESID 32 (L): CA 57.668 57.668 57.687 -0.019 RESID 32 (L): CB 41.405 41.405 42.007 -0.602 RESID 32 (L): H 8.005 8.005 8.664 -0.659 RESID 33 (E): N 124.356 124.356 116.854 7.502 RESID 33 (E): HA 4.113 4.113 4.286 -0.173 RESID 33 (E): CA 59.037 59.037 57.337 1.700 RESID 33 (E): CB 31.189 31.189 29.086 2.103 RESID 33 (E): H 8.790 8.790 7.981 0.809 RESID 34 (F): N 118.327 118.327 123.146 -4.819 RESID 34 (F): HA 4.300 4.300 4.261 0.039 RESID 34 (F): C 176.500 176.500 176.512 -0.012 RESID 34 (F): CA 59.766 59.766 59.745 0.021 RESID 34 (F): CB 36.975 36.975 39.044 -2.069 RESID 34 (F): H 9.487 9.487 8.897 0.590 RESID 35 (R): N 121.806 121.806 120.072 1.734 RESID 35 (R): HA 3.118 3.118 3.776 -0.658 RESID 35 (R): C 178.700 178.700 178.232 0.468 RESID 35 (R): CA 59.739 59.739 60.445 -0.706 RESID 35 (R): CB 29.600 29.600 29.885 -0.285 RESID 35 (R): H 7.099 7.099 8.615 -1.516 RESID 36 (S): N 115.789 115.789 116.489 -0.700 RESID 36 (S): HA 3.957 3.957 4.145 -0.188 RESID 36 (S): CA 61.673 61.673 61.056 0.618 RESID 36 (S): CB 62.650 62.650 62.944 -0.294 RESID 36 (S): H 7.690 7.690 7.774 -0.084 RESID 37 (C): N 123.683 123.683 122.013 1.670 RESID 37 (C): HA 2.067 2.067 2.446 -0.379 RESID 37 (C): CA 61.148 61.148 63.387 -2.239 RESID 37 (C): CB 26.027 26.027 27.376 -1.349 RESID 37 (C): H 7.528 7.528 8.088 -0.560 RESID 38 (L): N 117.642 117.642 118.206 -0.564 RESID 38 (L): HA 3.701 3.701 3.646 0.055 RESID 38 (L): C 170.300 170.300 178.457 -8.157 RESID 38 (L): CA 58.198 58.198 57.289 0.909 RESID 38 (L): CB 41.143 41.143 40.947 0.196 RESID 38 (L): H 7.901 7.901 7.993 -0.092 RESID 39 (S): N 115.268 115.268 115.983 -0.715 RESID 39 (S): HA 4.118 4.118 4.212 -0.094 RESID 39 (S): C 178.300 178.300 177.176 1.124 RESID 39 (S): CA 61.488 61.488 61.641 -0.153 RESID 39 (S): CB 62.551 62.551 62.934 -0.384 RESID 39 (S): H 8.344 8.344 8.126 0.218 RESID 40 (S): N 119.842 119.842 117.139 2.703 RESID 40 (S): HA 4.253 4.253 4.335 -0.082 RESID 40 (S): C 175.800 175.800 175.631 0.169 RESID 40 (S): CA 61.687 61.687 60.387 1.300 RESID 40 (S): CB 63.050 63.050 63.186 -0.136 RESID 40 (S): H 7.900 7.900 7.806 0.094 RESID 41 (M): N 117.799 117.799 119.588 -1.789 RESID 41 (M): HA 4.427 4.427 4.427 -0.000 RESID 41 (M): C 176.200 176.200 176.171 0.029 RESID 41 (M): CA 56.154 56.154 56.186 -0.032 RESID 41 (M): CB 34.320 34.320 33.704 0.616 RESID 41 (M): H 7.364 7.364 7.762 -0.398 RESID 42 (G): N 107.942 107.942 107.489 0.453 RESID 42 (G): C 175.100 175.100 174.528 0.572 RESID 42 (G): CA 46.107 46.107 45.377 0.730 RESID 42 (G): H 7.741 7.741 7.657 0.084 RESID 43 (L): N 118.548 118.548 120.766 -2.218 RESID 43 (L): HA 4.192 4.192 4.562 -0.370 RESID 43 (L): C 176.200 176.200 177.185 -0.985 RESID 43 (L): CA 55.772 55.772 56.436 -0.664 RESID 43 (L): CB 43.192 43.192 42.949 0.243 RESID 43 (L): H 7.721 7.721 8.084 -0.363 RESID 44 (I): N 112.479 112.479 115.485 -3.006 RESID 44 (I): HA 4.327 4.327 4.286 0.041 RESID 44 (I): C 174.200 174.200 175.262 -1.062 RESID 44 (I): CA 58.969 58.969 60.248 -1.279 RESID 44 (I): CB 41.218 41.218 39.450 1.768 RESID 44 (I): H 7.024 7.024 7.666 -0.642 RESID 45 (D): N 123.389 123.389 126.590 -3.201 RESID 45 (D): HA 4.513 4.513 4.626 -0.113 RESID 45 (D): C 176.000 176.000 176.647 -0.647 RESID 45 (D): CA 54.284 54.284 53.077 1.207 RESID 45 (D): CB 41.201 41.201 38.809 2.392 RESID 45 (D): H 8.424 8.424 8.653 -0.229 RESID 46 (I): N 121.098 121.098 116.314 4.784 RESID 46 (I): HA 3.875 3.875 4.043 -0.168 RESID 46 (I): C 175.500 175.500 175.066 0.434 RESID 46 (I): CA 61.644 61.644 60.941 0.703 RESID 46 (I): CB 38.912 38.912 36.951 1.961 RESID 46 (I): H 7.972 7.972 7.366 0.606 RESID 47 (D): N 123.479 123.479 120.178 3.301 RESID 47 (D): HA 4.530 4.530 4.498 0.032 RESID 47 (D): C 176.000 176.000 176.353 -0.353 RESID 47 (D): CA 53.801 53.801 56.649 -2.848 RESID 47 (D): CB 41.216 41.216 41.007 0.209 RESID 47 (D): H 8.138 8.138 8.048 0.090 RESID 48 (F): N 122.260 122.260 117.317 4.943 RESID 48 (F): HA 4.534 4.534 5.009 -0.475 RESID 48 (F): C 176.400 176.400 174.679 1.721 RESID 48 (F): CA 58.067 58.067 55.751 2.316 RESID 48 (F): CB 39.188 39.188 40.266 -1.078 RESID 48 (F): H 8.174 8.174 7.208 0.966 RESID 49 (T): N 115.040 115.040 120.452 -5.412 RESID 49 (T): HA 4.188 4.188 4.213 -0.025 RESID 49 (T): C 175.500 175.500 174.905 0.595 RESID 49 (T): CA 62.578 62.578 63.688 -1.110 RESID 49 (T): CB 69.866 69.866 68.476 1.390 RESID 49 (T): H 8.251 8.251 8.774 -0.523 RESID 50 (G): N 111.084 111.084 115.923 -4.839 RESID 50 (G): CA 45.502 45.502 45.291 0.210 RESID 50 (G): H 7.848 7.848 9.573 -1.725 RESID 51 (G): N 109.185 109.185 108.307 0.878 RESID 51 (G): CA 45.027 45.027 44.391 0.636 RESID 51 (G): H 8.053 8.053 7.396 0.657 RESID 52 (E): N 121.293 121.293 120.814 0.479 RESID 52 (E): HA 4.180 4.180 4.076 0.104 RESID 52 (E): C 176.300 176.300 176.945 -0.645 RESID 52 (E): CA 56.886 56.886 58.406 -1.520 RESID 52 (E): CB 30.180 30.180 29.098 1.082 RESID 52 (E): H 8.283 8.283 7.754 0.529 RESID 53 (D): N 123.950 123.950 123.576 0.374 RESID 53 (D): HA 4.619 4.619 4.051 0.568 RESID 53 (D): C 176.200 176.200 177.280 -1.080 RESID 53 (D): CA 54.205 54.205 58.087 -3.882 RESID 53 (D): CB 41.734 41.734 39.840 1.894 RESID 53 (D): H 8.653 8.653 9.024 -0.371 RESID 54 (A): N 125.053 125.053 122.889 2.164 RESID 54 (A): HA 4.090 4.090 3.965 0.125 RESID 54 (A): C 170.500 170.500 179.531 -9.031 RESID 54 (A): CA 55.025 55.025 55.140 -0.115 RESID 54 (A): CB 18.681 18.681 18.696 -0.015 RESID 54 (A): H 8.274 8.274 8.148 0.126 RESID 55 (Q): N 119.004 119.004 116.507 2.497 RESID 55 (Q): HA 4.059 4.059 4.106 -0.047 RESID 55 (Q): C 178.700 178.700 178.357 0.343 RESID 55 (Q): CA 58.824 58.824 58.269 0.555 RESID 55 (Q): CB 28.216 28.216 28.857 -0.641 RESID 55 (Q): H 8.223 8.223 7.783 0.440 RESID 56 (Y): N 120.546 120.546 121.483 -0.937 RESID 56 (Y): HA 4.151 4.151 4.294 -0.143 RESID 56 (Y): C 176.600 176.600 176.585 0.015 RESID 56 (Y): CA 60.802 60.802 58.655 2.147 RESID 56 (Y): CB 37.560 37.560 38.335 -0.775 RESID 56 (Y): H 8.210 8.210 7.772 0.438 RESID 57 (D): N 119.988 119.988 120.692 -0.704 RESID 57 (D): HA 3.835 3.835 4.111 -0.276 RESID 57 (D): C 178.100 178.100 178.242 -0.142 RESID 57 (D): CA 58.013 58.013 58.268 -0.255 RESID 57 (D): CB 40.070 40.070 40.536 -0.466 RESID 57 (D): H 8.399 8.399 8.621 -0.222 RESID 58 (A): N 120.051 120.051 121.631 -1.580 RESID 58 (A): HA 4.055 4.055 4.173 -0.118 RESID 58 (A): C 170.300 170.300 179.129 -8.829 RESID 58 (A): CA 55.069 55.069 54.758 0.311 RESID 58 (A): CB 17.960 17.960 18.716 -0.756 RESID 58 (A): H 7.311 7.311 7.989 -0.678 RESID 59 (I): N 120.713 120.713 117.454 3.259 RESID 59 (I): HA 3.673 3.673 4.010 -0.337 RESID 59 (I): C 177.900 177.900 177.347 0.553 RESID 59 (I): CA 65.433 65.433 63.776 1.657 RESID 59 (I): CB 38.891 38.891 38.699 0.192 RESID 59 (I): H 7.491 7.491 7.729 -0.238 RESID 60 (Y): N 120.054 120.054 121.637 -1.583 RESID 60 (Y): HA 3.616 3.616 4.104 -0.488 RESID 60 (Y): C 178.300 178.300 177.172 1.128 RESID 60 (Y): CA 62.789 62.789 61.797 0.992 RESID 60 (Y): CB 37.908 37.908 38.189 -0.281 RESID 60 (Y): H 8.579 8.579 9.020 -0.441 RESID 61 (N): N 118.196 118.196 116.538 1.658 RESID 61 (N): HA 4.069 4.069 4.271 -0.202 RESID 61 (N): C 177.400 177.400 176.348 1.052 RESID 61 (N): CA 56.137 56.137 56.162 -0.025 RESID 61 (N): CB 37.892 37.892 38.669 -0.777 RESID 61 (N): H 8.423 8.423 8.384 0.039 RESID 62 (N): N 119.601 119.601 116.526 3.075 RESID 62 (N): HA 4.386 4.386 4.632 -0.246 RESID 62 (N): CA 55.792 55.792 55.113 0.679 RESID 62 (N): CB 38.785 38.785 39.366 -0.581 RESID 62 (N): H 7.842 7.842 7.672 0.170 RESID 63 (V): N 119.736 119.736 118.469 1.267 RESID 63 (V): HA 3.578 3.578 3.918 -0.340 RESID 63 (V): CA 65.435 65.435 64.653 0.782 RESID 63 (V): CB 31.940 31.940 32.453 -0.513 RESID 63 (V): H 8.236 8.236 7.944 0.292 RESID 64 (T): N 106.873 106.873 110.832 -3.959 RESID 64 (T): HA 3.741 3.741 4.881 -1.140 RESID 64 (T): C 176.700 176.700 174.943 1.757 RESID 64 (T): CA 63.553 63.553 60.791 2.762 RESID 64 (T): CB 69.964 69.964 70.382 -0.418 RESID 64 (T): H 7.489 7.489 7.592 -0.103 RESID 65 (K): N 117.048 117.048 121.686 -4.638 RESID 65 (K): HA 3.834 3.834 4.492 -0.658 RESID 65 (K): C 176.900 176.900 176.422 0.478 RESID 65 (K): CA 57.080 57.080 54.769 2.312 RESID 65 (K): CB 30.114 30.114 32.536 -2.422 RESID 65 (K): H 7.486 7.486 9.436 -1.950 RESID 66 (G): N 105.864 105.864 106.782 -0.918 RESID 66 (G): C 175.300 175.300 173.853 1.447 RESID 66 (G): CA 45.113 45.113 45.204 -0.091 RESID 66 (G): H 7.916 7.916 8.175 -0.259 RESID 67 (E): N 120.432 120.432 121.471 -1.039 RESID 67 (E): HA 4.199 4.199 4.418 -0.219 RESID 67 (E): C 175.900 175.900 174.652 1.248 RESID 67 (E): CA 56.148 56.148 54.403 1.745 RESID 67 (E): CB 30.096 30.096 30.940 -0.844 RESID 67 (E): H 7.497 7.497 8.204 -0.707 RESID 68 (N): N 119.053 119.053 119.554 -0.501 RESID 68 (N): HA 4.684 4.684 5.577 -0.893 RESID 68 (N): C 174.600 174.600 175.056 -0.456 RESID 68 (N): CA 53.020 53.020 52.451 0.569 RESID 68 (N): CB 37.355 37.355 39.749 -2.394 RESID 68 (N): H 8.575 8.575 8.473 0.102 RESID 69 (G): N 110.097 110.097 113.911 -3.814 RESID 69 (G): C 171.800 171.800 172.997 -1.197 RESID 69 (G): CA 43.903 43.903 44.690 -0.787 RESID 69 (G): H 7.195 7.195 8.840 -1.645 RESID 70 (V): N 121.816 121.816 117.712 4.104 RESID 70 (V): HA 3.542 3.542 4.512 -0.970 RESID 70 (V): C 175.200 175.200 174.907 0.293 RESID 70 (V): CA 62.807 62.807 59.809 2.998 RESID 70 (V): CB 32.625 32.625 30.293 2.332 RESID 70 (V): H 9.166 9.166 8.664 0.502 RESID 71 (S): N 124.469 124.469 123.084 1.385 RESID 71 (S): HA 4.719 4.719 4.969 -0.250 RESID 71 (S): C 174.700 174.700 176.152 -1.452 RESID 71 (S): CA 56.645 56.645 56.456 0.189 RESID 71 (S): CB 65.072 65.072 65.463 -0.391 RESID 71 (S): H 8.748 8.748 7.696 1.052 RESID 72 (F): N 123.011 123.011 117.424 5.587 RESID 72 (F): HA 3.637 3.637 4.181 -0.544 RESID 72 (F): C 176.800 176.800 176.595 0.205 RESID 72 (F): CA 61.722 61.722 61.444 0.278 RESID 72 (F): CB 38.009 38.009 37.834 0.175 RESID 72 (F): H 9.167 9.167 8.729 0.438 RESID 73 (D): N 116.787 116.787 119.425 -2.638 RESID 73 (D): HA 3.941 3.941 4.256 -0.315 RESID 73 (D): C 178.900 178.900 178.306 0.594 RESID 73 (D): CA 57.564 57.564 56.170 1.394 RESID 73 (D): CB 40.400 40.400 40.022 0.379 RESID 73 (D): H 8.256 8.256 7.315 0.941 RESID 74 (N): N 119.445 119.445 119.804 -0.359 RESID 74 (N): HA 4.452 4.452 4.323 0.129 RESID 74 (N): C 177.600 177.600 177.690 -0.090 RESID 74 (N): CA 55.282 55.282 56.430 -1.148 RESID 74 (N): CB 37.071 37.071 38.552 -1.481 RESID 74 (N): H 7.566 7.566 7.394 0.172 RESID 75 (Y): N 125.730 125.730 121.478 4.252 RESID 75 (Y): HA 3.835 3.835 4.052 -0.217 RESID 75 (Y): C 176.200 176.200 177.769 -1.569 RESID 75 (Y): CA 62.040 62.040 61.674 0.366 RESID 75 (Y): CB 38.956 38.956 38.473 0.483 RESID 75 (Y): H 8.566 8.566 8.420 0.146 RESID 76 (V): N 119.563 119.563 118.739 0.824 RESID 76 (V): HA 2.514 2.514 3.352 -0.838 RESID 76 (V): C 177.100 177.100 178.054 -0.954 RESID 76 (V): CA 66.698 66.698 66.582 0.116 RESID 76 (V): CB 31.477 31.477 31.308 0.169 RESID 76 (V): H 8.183 8.183 7.603 0.580 RESID 77 (Q): N 116.604 116.604 118.495 -1.891 RESID 77 (Q): HA 3.666 3.666 3.924 -0.258 RESID 77 (Q): C 177.700 177.700 177.886 -0.186 RESID 77 (Q): CA 58.942 58.942 58.994 -0.052 RESID 77 (Q): CB 28.026 28.026 28.027 -0.001 RESID 77 (Q): H 7.252 7.252 8.412 -1.160 RESID 78 (Y): N 119.637 119.637 122.136 -2.499 RESID 78 (Y): HA 4.089 4.089 4.285 -0.196 RESID 78 (Y): C 177.300 177.300 177.581 -0.281 RESID 78 (Y): CA 61.104 61.104 61.064 0.040 RESID 78 (Y): CB 38.676 38.676 38.324 0.352 RESID 78 (Y): H 7.546 7.546 7.710 -0.164 RESID 79 (M): N 117.108 117.108 119.986 -2.878 RESID 79 (M): HA 3.733 3.733 3.920 -0.187 RESID 79 (M): C 169.500 169.500 177.607 -8.107 RESID 79 (M): CA 55.881 55.881 57.889 -2.008 RESID 79 (M): CB 31.061 31.061 32.682 -1.621 RESID 79 (M): H 8.167 8.167 8.536 -0.369 RESID 80 (K): N 120.568 120.568 116.868 3.700 RESID 80 (K): HA 3.958 3.958 4.048 -0.090 RESID 80 (K): C 178.100 178.100 178.161 -0.061 RESID 80 (K): CA 58.844 58.844 58.761 0.083 RESID 80 (K): CB 32.027 32.027 32.047 -0.020 RESID 80 (K): H 8.287 8.287 8.383 -0.096 RESID 81 (E): N 119.434 119.434 118.169 1.265 RESID 81 (E): HA 3.987 3.987 4.235 -0.248 RESID 81 (E): C 178.400 178.400 178.246 0.154 RESID 81 (E): CA 58.205 58.205 57.985 0.220 RESID 81 (E): CB 29.297 29.297 29.984 -0.687 RESID 81 (E): H 7.466 7.466 7.842 -0.376 RESID 82 (K): N 119.075 119.075 120.955 -1.880 RESID 82 (K): HA 3.944 3.944 4.231 -0.287 RESID 82 (K): CA 56.567 56.567 57.017 -0.450 RESID 82 (K): CB 31.055 31.055 31.759 -0.704 RESID 82 (K): H 7.665 7.665 8.176 -0.511 RESID 83 (N): N 118.984 118.984 116.990 1.994 RESID 83 (N): HA 4.533 4.533 4.419 0.114 RESID 83 (N): C 177.400 177.400 176.285 1.115 RESID 83 (N): CA 54.286 54.286 55.884 -1.598 RESID 83 (N): CB 39.094 39.094 38.587 0.507 RESID 83 (N): H 7.873 7.873 7.962 -0.089 RESID 84 (D): N 121.016 121.016 118.130 2.886 RESID 84 (D): HA 4.482 4.482 4.541 -0.059 RESID 84 (D): CA 54.956 54.956 55.748 -0.792 RESID 84 (D): CB 40.994 40.994 41.463 -0.469 RESID 84 (D): H 7.934 7.934 7.701 0.233 RESID 85 (E): N 120.466 120.466 119.728 0.738 RESID 85 (E): HA 4.107 4.107 4.360 -0.253 RESID 85 (E): CA 56.722 56.722 57.049 -0.327 RESID 85 (E): CB 30.231 30.231 31.067 -0.835 RESID 85 (E): H 7.866 7.866 8.484 -0.618 RESID 86 (N): N 120.117 120.117 117.810 2.307 RESID 86 (N): HA 4.752 4.752 5.015 -0.263 RESID 86 (N): CA 51.239 51.239 50.485 0.754 RESID 86 (N): CB 38.680 38.680 39.486 -0.806 RESID 86 (N): H 8.025 8.025 8.099 -0.074 RESID 87 (P): HA 4.358 4.358 4.298 0.060 RESID 87 (P): CA 62.726 62.726 63.977 -1.251 RESID 87 (P): CB 31.865 31.865 31.495 0.370 RESID 88 (S): N 117.728 117.728 120.525 -2.797 RESID 88 (S): CA 56.104 56.104 56.713 -0.609 RESID 88 (S): CB 63.529 63.529 62.656 0.873 RESID 88 (S): H 8.127 8.127 8.423 -0.296 RESID 89 (P): HA 4.118 4.118 4.478 -0.360 RESID 89 (P): C 178.100 178.100 176.734 1.366 RESID 89 (P): CA 65.267 65.267 63.021 2.246 RESID 89 (P): CB 31.768 31.768 30.095 1.673 RESID 90 (E): N 118.598 118.598 121.133 -2.535 RESID 90 (E): HA 4.013 4.013 3.863 0.150 RESID 90 (E): C 178.500 178.500 178.336 0.164 RESID 90 (E): CA 59.204 59.204 59.670 -0.466 RESID 90 (E): CB 29.188 29.188 29.551 -0.363 RESID 90 (E): H 8.457 8.457 8.451 0.006 RESID 91 (Q): N 120.629 120.629 117.849 2.780 RESID 91 (Q): HA 4.060 4.060 4.000 0.060 RESID 91 (Q): C 178.200 178.200 178.341 -0.141 RESID 91 (Q): CA 57.928 57.928 58.338 -0.410 RESID 91 (Q): CB 28.938 28.938 28.257 0.681 RESID 91 (Q): H 7.823 7.823 8.549 -0.726 RESID 92 (L): N 120.262 120.262 120.448 -0.186 RESID 92 (L): HA 3.701 3.701 3.859 -0.158 RESID 92 (L): C 177.700 177.700 177.703 -0.003 RESID 92 (L): CA 57.184 57.184 57.196 -0.012 RESID 92 (L): CB 41.137 41.137 41.620 -0.483 RESID 92 (L): H 7.962 7.962 7.928 0.034 RESID 93 (N): N 117.378 117.378 115.964 1.414 RESID 93 (N): HA 4.401 4.401 4.673 -0.272 RESID 93 (N): C 177.600 177.600 177.236 0.364 RESID 93 (N): CA 56.630 56.630 56.030 0.600 RESID 93 (N): CB 38.732 38.732 38.491 0.241 RESID 93 (N): H 8.258 8.258 8.076 0.182 RESID 94 (E): N 120.196 120.196 121.178 -0.982 RESID 94 (E): HA 4.032 4.032 4.133 -0.101 RESID 94 (E): C 178.800 178.800 178.612 0.188 RESID 94 (E): CA 59.097 59.097 58.906 0.191 RESID 94 (E): CB 29.446 29.446 29.918 -0.472 RESID 94 (E): H 7.732 7.732 7.612 0.120 RESID 95 (I): N 120.690 120.690 120.225 0.465 RESID 95 (I): HA 3.746 3.746 3.733 0.013 RESID 95 (I): C 178.500 178.500 178.344 0.156 RESID 95 (I): CA 64.361 64.361 63.538 0.823 RESID 95 (I): CB 38.351 38.351 36.555 1.796 RESID 95 (I): H 7.655 7.655 8.443 -0.788 RESID 96 (F): N 119.593 119.593 118.502 1.091 RESID 96 (F): HA 4.208 4.208 4.128 0.080 RESID 96 (F): C 177.500 177.500 178.224 -0.724 RESID 96 (F): CA 58.841 58.841 61.289 -2.448 RESID 96 (F): CB 37.592 37.592 37.779 -0.187 RESID 96 (F): H 8.372 8.372 8.426 -0.054 RESID 97 (S): N 113.979 113.979 113.277 0.702 RESID 97 (S): HA 4.131 4.131 4.376 -0.245 RESID 97 (S): C 175.900 175.900 175.592 0.308 RESID 97 (S): CA 61.348 61.348 60.441 0.907 RESID 97 (S): CB 63.133 63.133 62.640 0.493 RESID 97 (S): H 8.066 8.066 8.006 0.060 RESID 98 (T): N 114.590 114.590 117.616 -3.026 RESID 98 (T): HA 4.218 4.218 4.242 -0.024 RESID 98 (T): C 176.000 176.000 176.113 -0.113 RESID 98 (T): CA 64.178 64.178 65.418 -1.240 RESID 98 (T): CB 69.359 69.359 69.450 -0.091 RESID 98 (T): H 7.558 7.558 7.680 -0.122 RESID 99 (I): N 119.971 119.971 121.598 -1.627 RESID 99 (I): HA 4.022 4.022 3.916 0.106 RESID 99 (I): C 176.200 176.200 176.640 -0.440 RESID 99 (I): CA 62.832 62.832 64.489 -1.657 RESID 99 (I): CB 38.723 38.723 38.497 0.226 RESID 99 (I): H 7.710 7.710 8.327 -0.617 RESID 100 (A): N 124.270 124.270 120.822 3.448 RESID 100 (A): HA 4.118 4.118 4.630 -0.512 RESID 100 (A): CA 52.661 52.661 51.147 1.514 RESID 100 (A): CB 18.923 18.923 18.791 0.132 RESID 100 (A): H 8.022 8.022 7.893 0.129 RESID 101 (A): N 121.274 121.274 122.444 -1.170 RESID 101 (A): HA 4.109 4.109 4.099 0.010 RESID 101 (A): CA 53.408 53.408 52.900 0.508 RESID 101 (A): CB 18.232 18.232 17.245 0.987 RESID 101 (A): H 7.453 7.453 7.771 -0.318 RESID 102 (G): N 108.895 108.895 112.944 -4.049 RESID 102 (G): C 174.400 174.400 173.987 0.413 RESID 102 (G): CA 45.494 45.494 44.893 0.601 RESID 102 (G): H 8.505 8.505 8.660 -0.155 RESID 103 (K): N 120.273 120.273 121.808 -1.535 RESID 103 (K): HA 4.492 4.492 4.654 -0.162 RESID 103 (K): C 176.400 176.400 176.301 0.099 RESID 103 (K): CA 55.928 55.928 54.986 0.942 RESID 103 (K): CB 33.927 33.927 33.999 -0.072 RESID 103 (K): H 7.840 7.840 7.768 0.072 RESID 104 (D): N 120.706 120.706 124.726 -4.020 RESID 104 (D): HA 4.499 4.499 4.215 0.284 RESID 104 (D): C 175.300 175.300 175.890 -0.590 RESID 104 (D): CA 54.989 54.989 57.106 -2.117 RESID 104 (D): CB 41.292 41.292 40.761 0.531 RESID 104 (D): H 8.533 8.533 8.801 -0.268 RESID 105 (S): N 111.957 111.957 113.521 -1.564 RESID 105 (S): HA 4.798 4.798 4.670 0.128 RESID 105 (S): C 174.400 174.400 173.892 0.508 RESID 105 (S): CA 57.085 57.085 57.558 -0.473 RESID 105 (S): CB 64.825 64.825 64.096 0.729 RESID 105 (S): H 7.593 7.593 7.827 -0.234 RESID 106 (I): N 117.998 117.998 126.568 -8.570 RESID 106 (I): HA 4.881 4.881 4.371 0.510 RESID 106 (I): CA 58.828 58.828 60.695 -1.867 RESID 106 (I): CB 41.368 41.368 39.449 1.919 RESID 106 (I): H 8.603 8.603 7.991 0.612 RESID 107 (T): HA 4.861 4.861 4.819 0.042 RESID 107 (T): CA 59.889 59.889 59.384 0.505 RESID 107 (T): CB 72.297 72.297 71.937 0.360 RESID 108 (E): N 122.308 122.308 121.888 0.420 RESID 108 (E): HA 3.977 3.977 3.657 0.320 RESID 108 (E): CA 60.890 60.890 60.347 0.542 RESID 108 (E): CB 29.526 29.526 29.211 0.315 RESID 108 (E): H 9.466 9.466 9.129 0.337 RESID 109 (T): N 115.054 115.054 112.625 2.429 RESID 109 (T): HA 3.996 3.996 4.134 -0.138 RESID 109 (T): CA 66.447 66.447 65.293 1.154 RESID 109 (T): CB 68.440 68.440 68.150 0.290 RESID 109 (T): H 8.056 8.056 8.255 -0.199 RESID 110 (D): N 122.782 122.782 122.325 0.457 RESID 110 (D): HA 4.239 4.239 4.548 -0.309 RESID 110 (D): CA 57.660 57.660 56.761 0.899 RESID 110 (D): CB 41.009 41.009 41.002 0.007 RESID 110 (D): H 7.724 7.724 7.902 -0.178 RESID 111 (M): N 118.815 118.815 119.516 -0.701 RESID 111 (M): HA 3.697 3.697 4.107 -0.410 RESID 111 (M): CA 60.349 60.349 59.384 0.965 RESID 111 (M): CB 34.330 34.330 32.635 1.695 RESID 111 (M): H 7.838 7.838 8.023 -0.185 RESID 112 (Q): N 119.936 119.936 118.044 1.892 RESID 112 (Q): HA 4.003 4.003 3.937 0.066 RESID 112 (Q): CA 58.941 58.941 59.531 -0.590 RESID 112 (Q): CB 28.308 28.308 28.207 0.101 RESID 112 (Q): H 8.306 8.306 8.486 -0.180 RESID 113 (K): N 122.060 122.060 118.253 3.807 RESID 113 (K): HA 3.978 3.978 4.148 -0.170 RESID 113 (K): CA 58.991 58.991 57.583 1.408 RESID 113 (K): CB 32.169 32.169 31.231 0.938 RESID 113 (K): H 8.372 8.372 8.123 0.249 RESID 114 (A): N 119.673 119.673 120.597 -0.924 RESID 114 (A): HA 4.253 4.253 4.388 -0.135 RESID 114 (A): C 177.400 177.400 177.650 -0.250 RESID 114 (A): CA 52.116 52.116 51.492 0.624 RESID 114 (A): CB 19.202 19.202 17.890 1.312 RESID 114 (A): H 7.403 7.403 7.567 -0.164 RESID 115 (G): N 131.200 131.200 107.774 23.426 RESID 115 (G): C 175.300 175.300 174.469 0.831 RESID 115 (G): CA 45.484 45.484 45.552 -0.068 RESID 115 (G): H 7.735 7.735 7.606 0.129 RESID 116 (M): N 118.811 118.811 119.284 -0.473 RESID 116 (M): HA 4.225 4.225 4.543 -0.318 RESID 116 (M): C 175.600 175.600 176.413 -0.813 RESID 116 (M): CA 56.950 56.950 53.903 3.047 RESID 116 (M): CB 33.851 33.851 33.030 0.821 RESID 116 (M): H 7.489 7.489 7.577 -0.088 RESID 117 (S): N 118.393 118.393 120.257 -1.864 RESID 117 (S): HA 4.374 4.374 4.385 -0.011 RESID 117 (S): C 174.800 174.800 175.298 -0.498 RESID 117 (S): CA 56.930 56.930 58.825 -1.895 RESID 117 (S): CB 65.623 65.623 64.104 1.519 RESID 117 (S): H 8.537 8.537 8.592 -0.055 RESID 118 (A): N 124.185 124.185 130.359 -6.174 RESID 118 (A): HA 3.946 3.946 4.035 -0.089 RESID 118 (A): C 170.200 170.200 179.321 -9.121 RESID 118 (A): CA 55.627 55.627 55.095 0.532 RESID 118 (A): CB 17.964 17.964 18.662 -0.698 RESID 118 (A): H 8.824 8.824 8.970 -0.146 RESID 119 (E): N 117.484 117.484 117.767 -0.283 RESID 119 (E): HA 3.954 3.954 4.063 -0.109 RESID 119 (E): C 169.700 169.700 178.707 -9.007 RESID 119 (E): CA 60.016 60.016 59.465 0.551 RESID 119 (E): CB 28.990 28.990 28.759 0.231 RESID 119 (E): H 8.747 8.747 8.922 -0.175 RESID 120 (Q): N 121.575 121.575 116.951 4.624 RESID 120 (Q): HA 3.932 3.932 4.331 -0.399 RESID 120 (Q): C 177.900 177.900 178.095 -0.195 RESID 120 (Q): CA 59.022 59.022 57.094 1.928 RESID 120 (Q): CB 28.870 28.870 29.274 -0.404 RESID 120 (Q): H 7.716 7.716 7.683 0.033 RESID 121 (I): N 120.829 120.829 121.782 -0.953 RESID 121 (I): HA 3.511 3.511 3.708 -0.197 RESID 121 (I): CA 65.948 65.948 64.740 1.208 RESID 121 (I): CB 38.026 38.026 36.819 1.207 RESID 121 (I): H 8.282 8.282 8.296 -0.014 RESID 122 (E): N 119.183 119.183 118.334 0.849 RESID 122 (E): HA 3.760 3.760 4.092 -0.332 RESID 122 (E): C 178.900 178.900 179.287 -0.387 RESID 122 (E): CA 59.188 59.188 58.656 0.532 RESID 122 (E): CB 28.963 28.963 28.841 0.122 RESID 122 (E): H 8.192 8.192 8.665 -0.473 RESID 123 (Y): N 120.766 120.766 121.442 -0.676 RESID 123 (Y): HA 4.010 4.010 4.236 -0.226 RESID 123 (Y): C 177.700 177.700 177.456 0.244 RESID 123 (Y): CA 61.797 61.797 61.368 0.429 RESID 123 (Y): CB 37.919 37.919 38.547 -0.628 RESID 123 (Y): H 7.637 7.637 7.708 -0.071 RESID 124 (V): N 122.269 122.269 119.267 3.002 RESID 124 (V): HA 3.139 3.139 3.418 -0.279 RESID 124 (V): C 170.900 170.900 178.217 -7.317 RESID 124 (V): CA 67.172 67.172 66.650 0.522 RESID 124 (V): CB 31.308 31.308 30.991 0.317 RESID 124 (V): H 7.976 7.976 8.299 -0.323 RESID 125 (K): N 117.140 117.140 116.828 0.312 RESID 125 (K): HA 3.189 3.189 4.284 -1.095 RESID 125 (K): CA 58.878 58.878 58.830 0.048 RESID 125 (K): CB 32.179 32.179 32.416 -0.237 RESID 125 (K): H 7.967 7.967 8.397 -0.430 RESID 126 (A): N 118.076 118.076 119.359 -1.283 RESID 126 (A): HA 4.174 4.174 4.290 -0.116 RESID 126 (A): C 178.500 178.500 177.798 0.702 RESID 126 (A): CA 52.910 52.910 53.291 -0.381 RESID 126 (A): CB 19.425 19.425 19.532 -0.107 RESID 126 (A): H 7.386 7.386 7.579 -0.193 RESID 127 (N): N 114.608 114.608 114.718 -0.110 RESID 127 (N): HA 4.647 4.647 4.772 -0.125 RESID 127 (N): C 173.900 173.900 175.529 -1.629 RESID 127 (N): CA 54.749 54.749 53.232 1.517 RESID 127 (N): CB 41.696 41.696 40.076 1.620 RESID 127 (N): H 7.276 7.276 7.840 -0.564 RESID 128 (L): N 122.909 122.909 121.168 1.741 RESID 128 (L): HA 4.529 4.529 4.072 0.458 RESID 128 (L): CA 53.867 53.867 51.762 2.105 RESID 128 (L): CB 41.539 41.539 40.646 0.893 RESID 128 (L): H 7.985 7.985 7.904 0.081 RESID 129 (P): HA 4.448 4.448 4.344 0.104 RESID 129 (P): C 177.500 177.500 175.952 1.548 RESID 129 (P): CA 62.193 62.193 62.759 -0.566 RESID 129 (P): CB 32.142 32.142 32.489 -0.347 RESID 130 (Q): N 122.257 122.257 116.396 5.861 RESID 130 (Q): HA 4.110 4.110 3.329 0.781 RESID 130 (Q): CA 56.201 56.201 56.269 -0.068 RESID 130 (Q): CB 30.013 30.013 30.519 -0.506 RESID 130 (Q): H 8.493 8.493 7.982 0.511 RESID 131 (K): N 125.905 125.905 119.744 6.161 RESID 131 (K): HA 4.181 4.181 4.367 -0.186 RESID 131 (K): C 176.400 176.400 175.838 0.562 RESID 131 (K): CA 56.137 56.137 55.761 0.376 RESID 131 (K): CB 35.078 35.078 33.666 1.413 RESID 131 (K): H 8.180 8.180 7.913 0.267 RESID 132 (G): N 123.073 123.073 112.748 10.325 RESID 132 (G): H 8.071 8.071 8.240 -0.169 RESID 133 (D): CA 54.013 54.013 55.526 -1.513 RESID 133 (D): CB 40.622 40.622 40.631 -0.009 RESID 134 (G): N 108.689 108.689 108.239 0.450 RESID 134 (G): CA 45.194 45.194 44.722 0.472 RESID 134 (G): H 7.729 7.729 8.029 -0.300 RESID 135 (Y): HA 4.723 4.723 4.678 0.045 RESID 135 (Y): C 175.300 175.300 175.117 0.183 RESID 135 (Y): CA 58.138 58.138 56.608 1.530 RESID 135 (Y): CB 40.943 40.943 41.209 -0.266 RESID 136 (D): N 122.768 122.768 121.169 1.599 RESID 136 (D): HA 4.547 4.547 4.171 0.376 RESID 136 (D): C 175.100 175.100 177.630 -2.530 RESID 136 (D): CA 52.882 52.882 55.013 -2.131 RESID 136 (D): CB 41.308 41.308 40.782 0.526 RESID 136 (D): H 8.737 8.737 8.495 0.242 RESID 137 (Y): N 124.052 124.052 114.513 9.539 RESID 137 (Y): HA 4.218 4.218 4.061 0.157 RESID 137 (Y): C 176.000 176.000 175.470 0.530 RESID 137 (Y): CA 58.786 58.786 59.630 -0.844 RESID 137 (Y): CB 38.481 38.481 36.850 1.631 RESID 137 (Y): H 7.526 7.526 8.367 -0.841 RESID 138 (A): N 124.484 124.484 120.982 3.502 RESID 138 (A): HA 3.867 3.867 3.699 0.168 RESID 138 (A): CA 54.520 54.520 53.607 0.913 RESID 138 (A): CB 18.142 18.142 18.413 -0.271 RESID 138 (A): H 7.839 7.839 7.732 0.107 RESID 139 (A): N 119.418 119.418 121.025 -1.607 RESID 139 (A): HA 4.070 4.070 4.049 0.021 RESID 139 (A): CA 53.304 53.304 55.606 -2.302 RESID 139 (A): CB 18.856 18.856 18.513 0.343 RESID 139 (A): H 7.632 7.632 7.832 -0.200 RESID 140 (W): N 119.411 119.411 115.035 4.376 RESID 140 (W): HA 4.443 4.443 4.559 -0.116 RESID 140 (W): C 169.900 169.900 177.236 -7.336 RESID 140 (W): CA 58.403 58.403 57.609 0.794 RESID 140 (W): CB 30.053 30.053 29.296 0.757 RESID 140 (W): H 7.618 7.618 8.312 -0.694 RESID 141 (V): N 119.003 119.003 118.315 0.688 RESID 141 (V): HA 3.788 3.788 3.922 -0.134 RESID 141 (V): C 177.600 177.600 176.992 0.608 RESID 141 (V): CA 62.843 62.843 64.904 -2.061 RESID 141 (V): CB 32.438 32.438 32.014 0.424 RESID 141 (V): H 7.715 7.715 7.449 0.266 RESID 142 (K): N 123.396 123.396 118.723 4.673 RESID 142 (K): HA 4.183 4.183 4.282 -0.099 RESID 142 (K): CA 56.610 56.610 56.660 -0.050 RESID 142 (K): CB 32.952 32.952 32.337 0.615 RESID 142 (K): H 7.655 7.655 8.133 -0.478 RESID 143 (T): N 114.838 114.838 106.878 7.960 RESID 143 (T): HA 4.262 4.262 3.482 0.780 RESID 143 (T): CA 61.601 61.601 62.816 -1.215 RESID 143 (T): CB 69.843 69.843 67.401 2.442 RESID 143 (T): H 7.904 7.904 7.899 0.005 N HA C CA CB H RESID 3 (S): 3.046 ----- 1.269 -3.571 -1.979 -0.942 RESID 4 (S): -0.263 -0.374 -0.208 0.752 -0.294 -0.230 RESID 5 (G): 0.623 ----- 1.770 0.087 ----- -0.285 RESID 6 (V): 1.923 0.046 ----- 0.957 0.023 0.553 RESID 7 (T): 1.721 -0.194 ----- 0.277 0.685 0.285 RESID 8 (A): -1.296 -0.155 ----- 0.353 -0.943 0.062 RESID 9 (E): 0.462 -0.047 -9.798 0.379 -0.057 0.329 RESID 10 (Q): 1.846 -0.738 -0.839 -0.512 0.061 -0.129 RESID 11 (M): 2.481 -0.427 1.184 -0.140 -1.071 0.301 RESID 12 (Q): 2.890 -0.316 0.378 1.593 -1.493 -0.158 RESID 13 (E): -0.045 -0.036 -8.883 0.013 -0.814 -0.543 RESID 14 (F): 0.179 0.604 1.471 -2.046 -1.240 -0.237 RESID 15 (K): 1.749 1.012 -0.255 -0.072 0.262 1.221 RESID 16 (Q): -0.313 0.276 -9.055 1.124 0.561 0.388 RESID 17 (S): -0.231 -0.001 -1.909 -0.647 -0.463 0.221 RESID 18 (F): 4.840 -1.373 -0.646 3.081 1.957 0.626 RESID 19 (D): -6.081 0.224 0.024 -0.703 0.300 0.489 RESID 20 (A): -0.471 -0.036 -9.082 -0.091 -0.579 -0.365 RESID 21 (F): -0.030 -0.324 -0.180 1.366 -0.016 -0.315 RESID 22 (D): 2.327 -0.630 0.548 -0.553 -5.758 -0.295 RESID 23 (G): 2.760 ----- 0.115 1.792 ----- -1.105 RESID 24 (N): -6.127 -0.177 0.228 -2.066 -3.233 -1.247 RESID 25 (H): 0.928 -0.172 -0.421 -0.854 -0.076 -1.847 RESID 26 (D): -2.752 0.173 ----- -2.715 -0.611 -0.133 RESID 27 (G): 8.848 ----- -0.091 0.580 ----- 1.425 RESID 28 (I): 3.658 0.089 2.684 0.297 1.370 0.547 RESID 29 (L): 5.237 0.270 0.996 -0.193 -4.766 0.541 RESID 30 (D): 2.908 -0.078 -2.083 -0.450 -3.047 0.668 RESID 31 (K): -7.417 -0.615 -8.804 1.618 0.937 -0.531 RESID 32 (L): 1.970 0.091 -0.929 -0.019 -0.602 -0.659 RESID 33 (E): 7.502 -0.173 ----- 1.700 2.103 0.809 RESID 34 (F): -4.819 0.039 -0.012 0.021 -2.069 0.590 RESID 35 (R): 1.734 -0.658 0.468 -0.706 -0.285 -1.516 RESID 36 (S): -0.700 -0.188 ----- 0.618 -0.294 -0.084 RESID 37 (C): 1.670 -0.379 ----- -2.239 -1.349 -0.560 RESID 38 (L): -0.564 0.055 -8.157 0.909 0.196 -0.092 RESID 39 (S): -0.715 -0.094 1.124 -0.153 -0.384 0.218 RESID 40 (S): 2.703 -0.082 0.169 1.300 -0.136 0.094 RESID 41 (M): -1.789 -0.000 0.029 -0.032 0.616 -0.398 RESID 42 (G): 0.453 ----- 0.572 0.730 ----- 0.084 RESID 43 (L): -2.218 -0.370 -0.985 -0.664 0.243 -0.363 RESID 44 (I): -3.006 0.041 -1.062 -1.279 1.768 -0.642 RESID 45 (D): -3.201 -0.113 -0.647 1.207 2.392 -0.229 RESID 46 (I): 4.784 -0.168 0.434 0.703 1.961 0.606 RESID 47 (D): 3.301 0.032 -0.353 -2.848 0.209 0.090 RESID 48 (F): 4.943 -0.475 1.721 2.316 -1.078 0.966 RESID 49 (T): -5.412 -0.025 0.595 -1.110 1.390 -0.523 RESID 50 (G): -4.839 ----- ----- 0.210 ----- -1.725 RESID 51 (G): 0.878 ----- ----- 0.636 ----- 0.657 RESID 52 (E): 0.479 0.104 -0.645 -1.520 1.082 0.529 RESID 53 (D): 0.374 0.568 -1.080 -3.882 1.894 -0.371 RESID 54 (A): 2.164 0.125 -9.031 -0.115 -0.015 0.126 RESID 55 (Q): 2.497 -0.047 0.343 0.555 -0.641 0.440 RESID 56 (Y): -0.937 -0.143 0.015 2.147 -0.775 0.438 RESID 57 (D): -0.704 -0.276 -0.142 -0.255 -0.466 -0.222 RESID 58 (A): -1.580 -0.118 -8.829 0.311 -0.756 -0.678 RESID 59 (I): 3.259 -0.337 0.553 1.657 0.192 -0.238 RESID 60 (Y): -1.583 -0.488 1.128 0.992 -0.281 -0.441 RESID 61 (N): 1.658 -0.202 1.052 -0.025 -0.777 0.039 RESID 62 (N): 3.075 -0.246 ----- 0.679 -0.581 0.170 RESID 63 (V): 1.267 -0.340 ----- 0.782 -0.513 0.292 RESID 64 (T): -3.959 -1.140 1.757 2.762 -0.418 -0.103 RESID 65 (K): -4.638 -0.658 0.478 2.312 -2.422 -1.950 RESID 66 (G): -0.918 ----- 1.447 -0.091 ----- -0.259 RESID 67 (E): -1.039 -0.219 1.248 1.745 -0.844 -0.707 RESID 68 (N): -0.501 -0.893 -0.456 0.569 -2.394 0.102 RESID 69 (G): -3.814 ----- -1.197 -0.787 ----- -1.645 RESID 70 (V): 4.104 -0.970 0.293 2.998 2.332 0.502 RESID 71 (S): 1.385 -0.250 -1.452 0.189 -0.391 1.052 RESID 72 (F): 5.587 -0.544 0.205 0.278 0.175 0.438 RESID 73 (D): -2.638 -0.315 0.594 1.394 0.379 0.941 RESID 74 (N): -0.359 0.129 -0.090 -1.148 -1.481 0.172 RESID 75 (Y): 4.252 -0.217 -1.569 0.366 0.483 0.146 RESID 76 (V): 0.824 -0.838 -0.954 0.116 0.169 0.580 RESID 77 (Q): -1.891 -0.258 -0.186 -0.052 -0.001 -1.160 RESID 78 (Y): -2.499 -0.196 -0.281 0.040 0.352 -0.164 RESID 79 (M): -2.878 -0.187 -8.107 -2.008 -1.621 -0.369 RESID 80 (K): 3.700 -0.090 -0.061 0.083 -0.020 -0.096 RESID 81 (E): 1.265 -0.248 0.154 0.220 -0.687 -0.376 RESID 82 (K): -1.880 -0.287 ----- -0.450 -0.704 -0.511 RESID 83 (N): 1.994 0.114 1.115 -1.598 0.507 -0.089 RESID 84 (D): 2.886 -0.059 ----- -0.792 -0.469 0.233 RESID 85 (E): 0.738 -0.253 ----- -0.327 -0.835 -0.618 RESID 86 (N): 2.307 -0.263 ----- 0.754 -0.806 -0.074 RESID 87 (P): ----- 0.060 ----- -1.251 0.370 ----- RESID 88 (S): -2.797 ----- ----- -0.609 0.873 -0.296 RESID 89 (P): ----- -0.360 1.366 2.246 1.673 ----- RESID 90 (E): -2.535 0.150 0.164 -0.466 -0.363 0.006 RESID 91 (Q): 2.780 0.060 -0.141 -0.410 0.681 -0.726 RESID 92 (L): -0.186 -0.158 -0.003 -0.012 -0.483 0.034 RESID 93 (N): 1.414 -0.272 0.364 0.600 0.241 0.182 RESID 94 (E): -0.982 -0.101 0.188 0.191 -0.472 0.120 RESID 95 (I): 0.465 0.013 0.156 0.823 1.796 -0.788 RESID 96 (F): 1.091 0.080 -0.724 -2.448 -0.187 -0.054 RESID 97 (S): 0.702 -0.245 0.308 0.907 0.493 0.060 RESID 98 (T): -3.026 -0.024 -0.113 -1.240 -0.091 -0.122 RESID 99 (I): -1.627 0.106 -0.440 -1.657 0.226 -0.617 RESID 100 (A): 3.448 -0.512 ----- 1.514 0.132 0.129 RESID 101 (A): -1.170 0.010 ----- 0.508 0.987 -0.318 RESID 102 (G): -4.049 ----- 0.413 0.601 ----- -0.155 RESID 103 (K): -1.535 -0.162 0.099 0.942 -0.072 0.072 RESID 104 (D): -4.020 0.284 -0.590 -2.117 0.531 -0.268 RESID 105 (S): -1.564 0.128 0.508 -0.473 0.729 -0.234 RESID 106 (I): -8.570 0.510 ----- -1.867 1.919 0.612 RESID 107 (T): ----- 0.042 ----- 0.505 0.360 ----- RESID 108 (E): 0.420 0.320 ----- 0.542 0.315 0.337 RESID 109 (T): 2.429 -0.138 ----- 1.154 0.290 -0.199 RESID 110 (D): 0.457 -0.309 ----- 0.899 0.007 -0.178 RESID 111 (M): -0.701 -0.410 ----- 0.965 1.695 -0.185 RESID 112 (Q): 1.892 0.066 ----- -0.590 0.101 -0.180 RESID 113 (K): 3.807 -0.170 ----- 1.408 0.938 0.249 RESID 114 (A): -0.924 -0.135 -0.250 0.624 1.312 -0.164 RESID 115 (G): 23.426 ----- 0.831 -0.068 ----- 0.129 RESID 116 (M): -0.473 -0.318 -0.813 3.047 0.821 -0.088 RESID 117 (S): -1.864 -0.011 -0.498 -1.895 1.519 -0.055 RESID 118 (A): -6.174 -0.089 -9.121 0.532 -0.698 -0.146 RESID 119 (E): -0.283 -0.109 -9.007 0.551 0.231 -0.175 RESID 120 (Q): 4.624 -0.399 -0.195 1.928 -0.404 0.033 RESID 121 (I): -0.953 -0.197 ----- 1.208 1.207 -0.014 RESID 122 (E): 0.849 -0.332 -0.387 0.532 0.122 -0.473 RESID 123 (Y): -0.676 -0.226 0.244 0.429 -0.628 -0.071 RESID 124 (V): 3.002 -0.279 -7.317 0.522 0.317 -0.323 RESID 125 (K): 0.312 -1.095 ----- 0.048 -0.237 -0.430 RESID 126 (A): -1.283 -0.116 0.702 -0.381 -0.107 -0.193 RESID 127 (N): -0.110 -0.125 -1.629 1.517 1.620 -0.564 RESID 128 (L): 1.741 0.458 ----- 2.105 0.893 0.081 RESID 129 (P): ----- 0.104 1.548 -0.566 -0.347 ----- RESID 130 (Q): 5.861 0.781 ----- -0.068 -0.506 0.511 RESID 131 (K): 6.161 -0.186 0.562 0.376 1.413 0.267 RESID 132 (G): 10.325 ----- ----- ----- ----- -0.169 RESID 133 (D): ----- ----- ----- -1.513 -0.009 ----- RESID 134 (G): 0.450 ----- ----- 0.472 ----- -0.300 RESID 135 (Y): ----- 0.045 0.183 1.530 -0.266 ----- RESID 136 (D): 1.599 0.376 -2.530 -2.131 0.526 0.242 RESID 137 (Y): 9.539 0.157 0.530 -0.844 1.631 -0.841 RESID 138 (A): 3.502 0.168 ----- 0.913 -0.271 0.107 RESID 139 (A): -1.607 0.021 ----- -2.302 0.343 -0.200 RESID 140 (W): 4.376 -0.116 -7.336 0.794 0.757 -0.694 RESID 141 (V): 0.688 -0.134 0.608 -2.061 0.424 0.266 RESID 142 (K): 4.673 -0.099 ----- -0.050 0.615 -0.478 RESID 143 (T): 7.960 0.780 ----- -1.215 2.442 0.005 DATA CS_STAT_INFO N RMS: 3.863 ppm Count: 135 Average Difference: -0.733 +/- 3.807 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 145 Average Difference: 0.105 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 3.225 ppm Count: 104 Average Difference: 0.956 +/- 3.095 ppm DATA CS_STAT_INFO CA RMS: 1.310 ppm Count: 141 Average Difference: -0.081 +/- 1.312 ppm DATA CS_STAT_INFO CB RMS: 1.238 ppm Count: 129 Average Difference: 0.004 +/- 1.243 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 135 Average Difference: 0.100 +/- 0.562 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 175.024 3.876 RESID 2 (S): CA 57.200 57.200 59.230 -2.030 RESID 3 (S): N 121.400 121.400 118.590 2.810 RESID 3 (S): C 174.700 174.700 173.411 1.289 RESID 3 (S): CA 54.500 54.500 57.923 -3.423 RESID 3 (S): CB 63.800 63.800 62.989 0.811 RESID 3 (S): H 7.600 7.600 8.414 -0.814 RESID 4 (S): N 118.232 118.232 121.497 -3.265 RESID 4 (S): HA 4.352 4.352 4.540 -0.188 RESID 4 (S): C 175.000 175.000 174.912 0.088 RESID 4 (S): CA 58.739 58.739 58.615 0.124 RESID 4 (S): CB 63.735 63.735 63.564 0.171 RESID 4 (S): H 8.245 8.245 8.177 0.068 RESID 5 (G): N 111.015 111.015 114.728 -3.713 RESID 5 (G): C 175.900 175.900 173.408 2.492 RESID 5 (G): CA 45.178 45.178 45.048 0.130 RESID 5 (G): H 8.282 8.282 8.535 -0.253 RESID 6 (V): N 119.582 119.582 121.310 -1.728 RESID 6 (V): HA 4.336 4.336 4.280 0.056 RESID 6 (V): CA 61.360 61.360 60.838 0.522 RESID 6 (V): CB 33.324 33.324 33.956 -0.632 RESID 6 (V): H 7.829 7.829 7.950 -0.121 RESID 7 (T): N 118.152 118.152 117.046 1.106 RESID 7 (T): HA 4.319 4.319 4.594 -0.275 RESID 7 (T): CA 61.162 61.162 59.801 1.361 RESID 7 (T): CB 71.098 71.098 71.614 -0.516 RESID 7 (T): H 8.366 8.366 7.833 0.533 RESID 8 (A): N 124.443 124.443 126.124 -1.681 RESID 8 (A): HA 4.013 4.013 4.151 -0.138 RESID 8 (A): CA 55.321 55.321 55.180 0.141 RESID 8 (A): CB 17.954 17.954 18.879 -0.925 RESID 8 (A): H 8.796 8.796 8.751 0.045 RESID 9 (E): N 118.606 118.606 117.979 0.627 RESID 9 (E): HA 3.922 3.922 3.916 0.006 RESID 9 (E): C 169.300 169.300 178.935 -9.635 RESID 9 (E): CA 60.093 60.093 59.948 0.145 RESID 9 (E): CB 28.933 28.933 28.771 0.162 RESID 9 (E): H 8.646 8.646 8.584 0.062 RESID 10 (Q): N 121.225 121.225 118.697 2.528 RESID 10 (Q): HA 3.693 3.693 4.088 -0.395 RESID 10 (Q): C 177.800 177.800 178.245 -0.445 RESID 10 (Q): CA 58.328 58.328 59.092 -0.764 RESID 10 (Q): CB 28.672 28.672 28.420 0.252 RESID 10 (Q): H 7.685 7.685 7.620 0.065 RESID 11 (M): N 118.608 118.608 117.647 0.961 RESID 11 (M): HA 4.312 4.312 4.724 -0.412 RESID 11 (M): C 178.800 178.800 178.075 0.725 RESID 11 (M): CA 57.764 57.764 58.043 -0.279 RESID 11 (M): CB 30.911 30.911 31.640 -0.729 RESID 11 (M): H 8.346 8.346 8.100 0.246 RESID 12 (Q): N 118.886 118.886 117.970 0.916 RESID 12 (Q): HA 4.054 4.054 4.242 -0.188 RESID 12 (Q): C 178.500 178.500 178.315 0.185 RESID 12 (Q): CA 58.776 58.776 57.957 0.819 RESID 12 (Q): CB 28.168 28.168 29.247 -1.079 RESID 12 (Q): H 7.737 7.737 7.825 -0.088 RESID 13 (E): N 121.503 121.503 120.091 1.412 RESID 13 (E): HA 4.057 4.057 4.178 -0.121 RESID 13 (E): C 170.100 170.100 179.122 -9.022 RESID 13 (E): CA 59.477 59.477 58.347 1.130 RESID 13 (E): CB 29.118 29.118 29.685 -0.567 RESID 13 (E): H 7.614 7.614 8.146 -0.532 RESID 14 (F): N 119.656 119.656 120.394 -0.738 RESID 14 (F): HA 5.120 5.120 4.480 0.640 RESID 14 (F): C 178.400 178.400 176.717 1.683 RESID 14 (F): CA 57.878 57.878 60.255 -2.377 RESID 14 (F): CB 37.830 37.830 38.904 -1.074 RESID 14 (F): H 8.661 8.661 8.835 -0.174 RESID 15 (K): N 121.752 121.752 119.196 2.556 RESID 15 (K): HA 4.030 4.030 2.054 1.976 RESID 15 (K): C 177.600 177.600 177.770 -0.170 RESID 15 (K): CA 59.095 59.095 57.891 1.204 RESID 15 (K): CB 32.008 32.008 31.122 0.886 RESID 15 (K): H 8.620 8.620 7.608 1.012 RESID 16 (Q): N 117.648 117.648 117.986 -0.338 RESID 16 (Q): HA 4.132 4.132 3.938 0.194 RESID 16 (Q): C 169.500 169.500 178.518 -9.018 RESID 16 (Q): CA 59.172 59.172 58.464 0.708 RESID 16 (Q): CB 28.548 28.548 28.531 0.017 RESID 16 (Q): H 7.994 7.994 7.560 0.434 RESID 17 (S): N 115.990 115.990 117.288 -1.298 RESID 17 (S): HA 4.353 4.353 4.327 0.026 RESID 17 (S): C 175.100 175.100 176.724 -1.624 RESID 17 (S): CA 61.404 61.404 62.048 -0.644 RESID 17 (S): CB 62.851 62.851 62.963 -0.112 RESID 17 (S): H 8.238 8.238 8.147 0.091 RESID 18 (F): N 124.236 124.236 119.600 4.636 RESID 18 (F): HA 3.626 3.626 4.823 -1.197 RESID 18 (F): C 177.400 177.400 177.945 -0.545 RESID 18 (F): CA 62.408 62.408 58.846 3.562 RESID 18 (F): CB 40.164 40.164 37.698 2.466 RESID 18 (F): H 8.605 8.605 7.761 0.844 RESID 19 (D): N 116.393 116.393 122.341 -5.948 RESID 19 (D): HA 4.297 4.297 4.407 -0.110 RESID 19 (D): C 178.900 178.900 178.903 -0.003 RESID 19 (D): CA 57.151 57.151 57.938 -0.787 RESID 19 (D): CB 40.100 40.100 40.191 -0.091 RESID 19 (D): H 8.539 8.539 7.814 0.725 RESID 20 (A): N 121.291 121.291 121.850 -0.559 RESID 20 (A): HA 3.865 3.865 3.958 -0.093 RESID 20 (A): C 169.300 169.300 178.258 -8.958 RESID 20 (A): CA 54.443 54.443 54.520 -0.077 RESID 20 (A): CB 17.830 17.830 18.397 -0.567 RESID 20 (A): H 7.600 7.600 7.973 -0.373 RESID 21 (F): N 114.007 114.007 114.404 -0.397 RESID 21 (F): HA 4.287 4.287 4.772 -0.485 RESID 21 (F): C 175.000 175.000 174.528 0.472 RESID 21 (F): CA 59.469 59.469 57.393 2.076 RESID 21 (F): CB 39.508 39.508 39.677 -0.169 RESID 21 (F): H 7.308 7.308 7.648 -0.340 RESID 22 (D): N 122.514 122.514 119.033 3.481 RESID 22 (D): HA 4.402 4.402 4.896 -0.494 RESID 22 (D): C 177.500 177.500 176.201 1.299 RESID 22 (D): CA 52.146 52.146 52.809 -0.663 RESID 22 (D): CB 38.170 38.170 43.776 -5.606 RESID 22 (D): H 7.356 7.356 7.413 -0.057 RESID 23 (G): N 111.760 111.760 108.375 3.385 RESID 23 (G): C 174.300 174.300 175.622 -1.322 RESID 23 (G): CA 47.327 47.327 45.340 1.986 RESID 23 (G): H 7.578 7.578 8.929 -1.351 RESID 24 (N): N 113.459 113.459 119.841 -6.382 RESID 24 (N): HA 4.578 4.578 4.611 -0.033 RESID 24 (N): C 175.100 175.100 175.395 -0.295 RESID 24 (N): CA 50.900 50.900 54.190 -3.290 RESID 24 (N): CB 36.737 36.737 39.245 -2.508 RESID 24 (N): H 7.506 7.506 8.492 -0.986 RESID 25 (H): N 115.226 115.226 114.001 1.225 RESID 25 (H): HA 4.194 4.194 4.392 -0.198 RESID 25 (H): C 174.100 174.100 175.020 -0.920 RESID 25 (H): CA 56.193 56.193 57.422 -1.229 RESID 25 (H): CB 26.312 26.312 26.684 -0.372 RESID 25 (H): H 7.567 7.567 9.110 -1.543 RESID 26 (D): N 118.449 118.449 119.766 -1.317 RESID 26 (D): HA 4.650 4.650 4.419 0.231 RESID 26 (D): CA 53.145 53.145 55.731 -2.586 RESID 26 (D): CB 40.831 40.831 40.803 0.028 RESID 26 (D): H 8.209 8.209 8.244 -0.035 RESID 27 (G): N 113.412 113.412 104.573 8.839 RESID 27 (G): C 172.600 172.600 171.913 0.687 RESID 27 (G): CA 45.746 45.746 44.541 1.205 RESID 27 (G): H 10.418 10.418 8.224 2.194 RESID 28 (I): N 117.354 117.354 113.290 4.064 RESID 28 (I): HA 4.773 4.773 4.199 0.574 RESID 28 (I): C 175.500 175.500 172.913 2.587 RESID 28 (I): CA 58.674 58.674 58.128 0.546 RESID 28 (I): CB 42.992 42.992 41.449 1.543 RESID 28 (I): H 7.656 7.656 6.686 0.970 RESID 29 (L): N 126.371 126.371 121.741 4.630 RESID 29 (L): HA 5.405 5.405 4.673 0.732 RESID 29 (L): C 176.000 176.000 174.853 1.147 RESID 29 (L): CA 52.435 52.435 53.107 -0.672 RESID 29 (L): CB 41.776 41.776 46.510 -4.734 RESID 29 (L): H 8.920 8.920 8.665 0.255 RESID 30 (D): N 125.973 125.973 124.929 1.044 RESID 30 (D): HA 4.658 4.658 4.807 -0.149 RESID 30 (D): C 174.700 174.700 176.926 -2.226 RESID 30 (D): CA 52.633 52.633 54.088 -1.455 RESID 30 (D): CB 40.606 40.606 43.355 -2.749 RESID 30 (D): H 9.230 9.230 8.693 0.537 RESID 31 (K): N 116.128 116.128 119.910 -3.782 RESID 31 (K): HA 3.583 3.583 4.548 -0.965 RESID 31 (K): C 170.100 170.100 178.885 -8.785 RESID 31 (K): CA 60.769 60.769 59.553 1.216 RESID 31 (K): CB 33.070 33.070 32.657 0.413 RESID 31 (K): H 8.140 8.140 8.546 -0.406 RESID 32 (L): N 120.781 120.781 120.433 0.348 RESID 32 (L): HA 4.126 4.126 4.102 0.024 RESID 32 (L): C 177.500 177.500 178.236 -0.736 RESID 32 (L): CA 57.668 57.668 58.218 -0.550 RESID 32 (L): CB 41.405 41.405 41.710 -0.305 RESID 32 (L): H 8.005 8.005 7.831 0.174 RESID 33 (E): N 124.356 124.356 118.814 5.542 RESID 33 (E): HA 4.113 4.113 4.081 0.032 RESID 33 (E): CA 59.037 59.037 58.845 0.192 RESID 33 (E): CB 31.189 31.189 28.234 2.955 RESID 33 (E): H 8.790 8.790 8.133 0.657 RESID 34 (F): N 118.327 118.327 122.674 -4.347 RESID 34 (F): HA 4.300 4.300 4.255 0.045 RESID 34 (F): C 176.500 176.500 176.805 -0.305 RESID 34 (F): CA 59.766 59.766 60.247 -0.481 RESID 34 (F): CB 36.975 36.975 39.161 -2.186 RESID 34 (F): H 9.487 9.487 8.468 1.019 RESID 35 (R): N 121.806 121.806 119.245 2.561 RESID 35 (R): HA 3.118 3.118 3.417 -0.299 RESID 35 (R): C 178.700 178.700 178.103 0.597 RESID 35 (R): CA 59.739 59.739 59.830 -0.091 RESID 35 (R): CB 29.600 29.600 29.794 -0.194 RESID 35 (R): H 7.099 7.099 8.463 -1.364 RESID 36 (S): N 115.789 115.789 115.767 0.022 RESID 36 (S): HA 3.957 3.957 4.153 -0.196 RESID 36 (S): CA 61.673 61.673 62.120 -0.446 RESID 36 (S): CB 62.650 62.650 62.967 -0.316 RESID 36 (S): H 7.690 7.690 7.819 -0.129 RESID 37 (C): N 123.683 123.683 122.247 1.436 RESID 37 (C): HA 2.067 2.067 2.994 -0.927 RESID 37 (C): CA 61.148 61.148 63.570 -2.422 RESID 37 (C): CB 26.027 26.027 27.242 -1.215 RESID 37 (C): H 7.528 7.528 8.090 -0.562 RESID 38 (L): N 117.642 117.642 118.645 -1.003 RESID 38 (L): HA 3.701 3.701 3.747 -0.046 RESID 38 (L): C 170.300 170.300 178.379 -8.079 RESID 38 (L): CA 58.198 58.198 57.200 0.998 RESID 38 (L): CB 41.143 41.143 40.856 0.287 RESID 38 (L): H 7.901 7.901 7.655 0.246 RESID 39 (S): N 115.268 115.268 115.966 -0.698 RESID 39 (S): HA 4.118 4.118 4.372 -0.254 RESID 39 (S): C 178.300 178.300 177.254 1.046 RESID 39 (S): CA 61.488 61.488 61.583 -0.095 RESID 39 (S): CB 62.551 62.551 63.006 -0.455 RESID 39 (S): H 8.344 8.344 7.965 0.379 RESID 40 (S): N 119.842 119.842 117.418 2.424 RESID 40 (S): HA 4.253 4.253 4.281 -0.028 RESID 40 (S): C 175.800 175.800 175.984 -0.184 RESID 40 (S): CA 61.687 61.687 60.427 1.260 RESID 40 (S): CB 63.050 63.050 63.132 -0.082 RESID 40 (S): H 7.900 7.900 8.003 -0.103 RESID 41 (M): N 117.799 117.799 119.366 -1.567 RESID 41 (M): HA 4.427 4.427 4.341 0.086 RESID 41 (M): C 176.200 176.200 176.154 0.046 RESID 41 (M): CA 56.154 56.154 56.054 0.099 RESID 41 (M): CB 34.320 34.320 33.548 0.772 RESID 41 (M): H 7.364 7.364 7.485 -0.121 RESID 42 (G): N 107.942 107.942 106.797 1.145 RESID 42 (G): C 175.100 175.100 174.061 1.039 RESID 42 (G): CA 46.107 46.107 45.477 0.630 RESID 42 (G): H 7.741 7.741 7.903 -0.162 RESID 43 (L): N 118.548 118.548 119.531 -0.983 RESID 43 (L): HA 4.192 4.192 4.668 -0.476 RESID 43 (L): C 176.200 176.200 176.897 -0.697 RESID 43 (L): CA 55.772 55.772 55.494 0.278 RESID 43 (L): CB 43.192 43.192 43.852 -0.660 RESID 43 (L): H 7.721 7.721 8.296 -0.575 RESID 44 (I): N 112.479 112.479 114.175 -1.696 RESID 44 (I): HA 4.327 4.327 4.411 -0.084 RESID 44 (I): C 174.200 174.200 173.739 0.461 RESID 44 (I): CA 58.969 58.969 60.297 -1.328 RESID 44 (I): CB 41.218 41.218 40.183 1.035 RESID 44 (I): H 7.024 7.024 7.617 -0.593 RESID 45 (D): N 123.389 123.389 125.650 -2.261 RESID 45 (D): HA 4.513 4.513 4.823 -0.310 RESID 45 (D): C 176.000 176.000 174.833 1.167 RESID 45 (D): CA 54.284 54.284 53.012 1.272 RESID 45 (D): CB 41.201 41.201 44.962 -3.761 RESID 45 (D): H 8.424 8.424 8.552 -0.128 RESID 46 (I): N 121.098 121.098 119.226 1.872 RESID 46 (I): HA 3.875 3.875 4.478 -0.603 RESID 46 (I): C 175.500 175.500 176.124 -0.624 RESID 46 (I): CA 61.644 61.644 60.632 1.012 RESID 46 (I): CB 38.912 38.912 35.662 3.250 RESID 46 (I): H 7.972 7.972 8.597 -0.625 RESID 47 (D): N 123.479 123.479 126.112 -2.633 RESID 47 (D): HA 4.530 4.530 4.439 0.091 RESID 47 (D): C 176.000 176.000 176.299 -0.299 RESID 47 (D): CA 53.801 53.801 55.811 -2.010 RESID 47 (D): CB 41.216 41.216 41.263 -0.047 RESID 47 (D): H 8.138 8.138 8.641 -0.503 RESID 48 (F): N 122.260 122.260 121.745 0.515 RESID 48 (F): HA 4.534 4.534 4.734 -0.200 RESID 48 (F): C 176.400 176.400 174.814 1.586 RESID 48 (F): CA 58.067 58.067 57.244 0.823 RESID 48 (F): CB 39.188 39.188 38.130 1.058 RESID 48 (F): H 8.174 8.174 7.805 0.369 RESID 49 (T): N 115.040 115.040 116.874 -1.834 RESID 49 (T): HA 4.188 4.188 4.524 -0.336 RESID 49 (T): C 175.500 175.500 175.718 -0.218 RESID 49 (T): CA 62.578 62.578 61.856 0.722 RESID 49 (T): CB 69.866 69.866 70.104 -0.238 RESID 49 (T): H 8.251 8.251 8.016 0.235 RESID 50 (G): N 111.084 111.084 116.063 -4.979 RESID 50 (G): CA 45.502 45.502 45.168 0.334 RESID 50 (G): H 7.848 7.848 9.830 -1.982 RESID 51 (G): N 109.185 109.185 108.393 0.792 RESID 51 (G): CA 45.027 45.027 44.522 0.505 RESID 51 (G): H 8.053 8.053 8.439 -0.386 RESID 52 (E): N 121.293 121.293 118.735 2.558 RESID 52 (E): HA 4.180 4.180 4.003 0.177 RESID 52 (E): C 176.300 176.300 176.165 0.135 RESID 52 (E): CA 56.886 56.886 57.723 -0.837 RESID 52 (E): CB 30.180 30.180 28.698 1.482 RESID 52 (E): H 8.283 8.283 7.834 0.449 RESID 53 (D): N 123.950 123.950 117.387 6.563 RESID 53 (D): HA 4.619 4.619 4.805 -0.186 RESID 53 (D): C 176.200 176.200 176.914 -0.714 RESID 53 (D): CA 54.205 54.205 54.951 -0.746 RESID 53 (D): CB 41.734 41.734 39.901 1.833 RESID 53 (D): H 8.653 8.653 8.676 -0.023 RESID 54 (A): N 125.053 125.053 122.418 2.635 RESID 54 (A): HA 4.090 4.090 3.805 0.285 RESID 54 (A): C 170.500 170.500 178.925 -8.425 RESID 54 (A): CA 55.025 55.025 54.623 0.402 RESID 54 (A): CB 18.681 18.681 18.207 0.474 RESID 54 (A): H 8.274 8.274 7.471 0.803 RESID 55 (Q): N 119.004 119.004 118.076 0.928 RESID 55 (Q): HA 4.059 4.059 3.960 0.099 RESID 55 (Q): C 178.700 178.700 178.448 0.252 RESID 55 (Q): CA 58.824 58.824 58.520 0.304 RESID 55 (Q): CB 28.216 28.216 28.365 -0.149 RESID 55 (Q): H 8.223 8.223 7.842 0.381 RESID 56 (Y): N 120.546 120.546 118.619 1.927 RESID 56 (Y): HA 4.151 4.151 4.429 -0.278 RESID 56 (Y): C 176.600 176.600 176.835 -0.235 RESID 56 (Y): CA 60.802 60.802 58.100 2.702 RESID 56 (Y): CB 37.560 37.560 38.210 -0.650 RESID 56 (Y): H 8.210 8.210 8.193 0.017 RESID 57 (D): N 119.988 119.988 122.193 -2.205 RESID 57 (D): HA 3.835 3.835 3.879 -0.044 RESID 57 (D): C 178.100 178.100 177.674 0.426 RESID 57 (D): CA 58.013 58.013 57.826 0.187 RESID 57 (D): CB 40.070 40.070 40.417 -0.347 RESID 57 (D): H 8.399 8.399 7.286 1.113 RESID 58 (A): N 120.051 120.051 120.814 -0.763 RESID 58 (A): HA 4.055 4.055 4.058 -0.003 RESID 58 (A): C 170.300 170.300 179.996 -9.696 RESID 58 (A): CA 55.069 55.069 55.078 -0.009 RESID 58 (A): CB 17.960 17.960 18.341 -0.381 RESID 58 (A): H 7.311 7.311 7.995 -0.684 RESID 59 (I): N 120.713 120.713 119.339 1.374 RESID 59 (I): HA 3.673 3.673 3.737 -0.064 RESID 59 (I): C 177.900 177.900 177.513 0.387 RESID 59 (I): CA 65.433 65.433 64.988 0.445 RESID 59 (I): CB 38.891 38.891 38.044 0.847 RESID 59 (I): H 7.491 7.491 7.363 0.128 RESID 60 (Y): N 120.054 120.054 120.275 -0.221 RESID 60 (Y): HA 3.616 3.616 4.028 -0.412 RESID 60 (Y): C 178.300 178.300 177.936 0.364 RESID 60 (Y): CA 62.789 62.789 60.054 2.735 RESID 60 (Y): CB 37.908 37.908 38.420 -0.512 RESID 60 (Y): H 8.579 8.579 8.712 -0.133 RESID 61 (N): N 118.196 118.196 118.211 -0.015 RESID 61 (N): HA 4.069 4.069 4.400 -0.331 RESID 61 (N): C 177.400 177.400 178.030 -0.630 RESID 61 (N): CA 56.137 56.137 56.463 -0.326 RESID 61 (N): CB 37.892 37.892 38.149 -0.257 RESID 61 (N): H 8.423 8.423 8.826 -0.403 RESID 62 (N): N 119.601 119.601 117.072 2.529 RESID 62 (N): HA 4.386 4.386 4.544 -0.158 RESID 62 (N): CA 55.792 55.792 55.399 0.393 RESID 62 (N): CB 38.785 38.785 38.700 0.085 RESID 62 (N): H 7.842 7.842 7.538 0.304 RESID 63 (V): N 119.736 119.736 113.657 6.079 RESID 63 (V): HA 3.578 3.578 4.010 -0.432 RESID 63 (V): CA 65.435 65.435 64.367 1.068 RESID 63 (V): CB 31.940 31.940 32.205 -0.265 RESID 63 (V): H 8.236 8.236 7.712 0.524 RESID 64 (T): N 106.873 106.873 109.804 -2.931 RESID 64 (T): HA 3.741 3.741 4.836 -1.095 RESID 64 (T): C 176.700 176.700 174.697 2.003 RESID 64 (T): CA 63.553 63.553 60.319 3.234 RESID 64 (T): CB 69.964 69.964 71.116 -1.152 RESID 64 (T): H 7.489 7.489 7.419 0.070 RESID 65 (K): N 117.048 117.048 119.030 -1.982 RESID 65 (K): HA 3.834 3.834 4.510 -0.676 RESID 65 (K): C 176.900 176.900 176.542 0.358 RESID 65 (K): CA 57.080 57.080 55.730 1.350 RESID 65 (K): CB 30.114 30.114 32.248 -2.134 RESID 65 (K): H 7.486 7.486 8.585 -1.099 RESID 66 (G): N 105.864 105.864 106.420 -0.556 RESID 66 (G): C 175.300 175.300 173.792 1.508 RESID 66 (G): CA 45.113 45.113 45.130 -0.017 RESID 66 (G): H 7.916 7.916 7.622 0.294 RESID 67 (E): N 120.432 120.432 122.851 -2.419 RESID 67 (E): HA 4.199 4.199 4.234 -0.035 RESID 67 (E): C 175.900 175.900 175.636 0.264 RESID 67 (E): CA 56.148 56.148 55.440 0.708 RESID 67 (E): CB 30.096 30.096 28.974 1.122 RESID 67 (E): H 7.497 7.497 8.270 -0.773 RESID 68 (N): N 119.053 119.053 123.024 -3.971 RESID 68 (N): HA 4.684 4.684 4.648 0.036 RESID 68 (N): C 174.600 174.600 175.130 -0.530 RESID 68 (N): CA 53.020 53.020 53.461 -0.441 RESID 68 (N): CB 37.355 37.355 39.623 -2.268 RESID 68 (N): H 8.575 8.575 7.931 0.644 RESID 69 (G): N 110.097 110.097 107.887 2.210 RESID 69 (G): C 171.800 171.800 173.725 -1.925 RESID 69 (G): CA 43.903 43.903 44.664 -0.762 RESID 69 (G): H 7.195 7.195 8.433 -1.238 RESID 70 (V): N 121.816 121.816 118.863 2.953 RESID 70 (V): HA 3.542 3.542 4.434 -0.892 RESID 70 (V): C 175.200 175.200 174.539 0.661 RESID 70 (V): CA 62.807 62.807 60.189 2.618 RESID 70 (V): CB 32.625 32.625 29.808 2.817 RESID 70 (V): H 9.166 9.166 8.066 1.100 RESID 71 (S): N 124.469 124.469 122.414 2.055 RESID 71 (S): HA 4.719 4.719 4.622 0.097 RESID 71 (S): C 174.700 174.700 175.665 -0.965 RESID 71 (S): CA 56.645 56.645 56.489 0.156 RESID 71 (S): CB 65.072 65.072 65.437 -0.365 RESID 71 (S): H 8.748 8.748 7.850 0.898 RESID 72 (F): N 123.011 123.011 118.823 4.188 RESID 72 (F): HA 3.637 3.637 4.346 -0.709 RESID 72 (F): C 176.800 176.800 177.709 -0.909 RESID 72 (F): CA 61.722 61.722 62.148 -0.426 RESID 72 (F): CB 38.009 38.009 38.591 -0.582 RESID 72 (F): H 9.167 9.167 8.613 0.554 RESID 73 (D): N 116.787 116.787 118.475 -1.688 RESID 73 (D): HA 3.941 3.941 4.543 -0.602 RESID 73 (D): C 178.900 178.900 178.064 0.836 RESID 73 (D): CA 57.564 57.564 56.659 0.905 RESID 73 (D): CB 40.400 40.400 41.249 -0.849 RESID 73 (D): H 8.256 8.256 8.134 0.122 RESID 74 (N): N 119.445 119.445 119.198 0.247 RESID 74 (N): HA 4.452 4.452 4.437 0.015 RESID 74 (N): C 177.600 177.600 178.078 -0.478 RESID 74 (N): CA 55.282 55.282 55.890 -0.608 RESID 74 (N): CB 37.071 37.071 38.377 -1.306 RESID 74 (N): H 7.566 7.566 8.107 -0.541 RESID 75 (Y): N 125.730 125.730 120.886 4.844 RESID 75 (Y): HA 3.835 3.835 4.217 -0.382 RESID 75 (Y): C 176.200 176.200 177.343 -1.143 RESID 75 (Y): CA 62.040 62.040 62.102 -0.062 RESID 75 (Y): CB 38.956 38.956 38.789 0.167 RESID 75 (Y): H 8.566 8.566 8.596 -0.030 RESID 76 (V): N 119.563 119.563 118.780 0.783 RESID 76 (V): HA 2.514 2.514 3.571 -1.057 RESID 76 (V): C 177.100 177.100 178.138 -1.038 RESID 76 (V): CA 66.698 66.698 66.221 0.477 RESID 76 (V): CB 31.477 31.477 30.854 0.623 RESID 76 (V): H 8.183 8.183 7.830 0.353 RESID 77 (Q): N 116.604 116.604 119.508 -2.904 RESID 77 (Q): HA 3.666 3.666 4.030 -0.364 RESID 77 (Q): C 177.700 177.700 177.968 -0.268 RESID 77 (Q): CA 58.942 58.942 58.400 0.542 RESID 77 (Q): CB 28.026 28.026 28.265 -0.239 RESID 77 (Q): H 7.252 7.252 8.877 -1.625 RESID 78 (Y): N 119.637 119.637 121.199 -1.562 RESID 78 (Y): HA 4.089 4.089 4.268 -0.179 RESID 78 (Y): C 177.300 177.300 177.601 -0.301 RESID 78 (Y): CA 61.104 61.104 61.073 0.031 RESID 78 (Y): CB 38.676 38.676 38.411 0.265 RESID 78 (Y): H 7.546 7.546 7.723 -0.177 RESID 79 (M): N 117.108 117.108 117.682 -0.574 RESID 79 (M): HA 3.733 3.733 3.783 -0.050 RESID 79 (M): C 169.500 169.500 178.396 -8.896 RESID 79 (M): CA 55.881 55.881 56.834 -0.952 RESID 79 (M): CB 31.061 31.061 31.787 -0.726 RESID 79 (M): H 8.167 8.167 8.353 -0.186 RESID 80 (K): N 120.568 120.568 118.690 1.878 RESID 80 (K): HA 3.958 3.958 3.994 -0.036 RESID 80 (K): C 178.100 178.100 178.229 -0.129 RESID 80 (K): CA 58.844 58.844 59.642 -0.798 RESID 80 (K): CB 32.027 32.027 31.702 0.325 RESID 80 (K): H 8.287 8.287 8.693 -0.406 RESID 81 (E): N 119.434 119.434 121.655 -2.221 RESID 81 (E): HA 3.987 3.987 4.040 -0.053 RESID 81 (E): C 178.400 178.400 178.866 -0.466 RESID 81 (E): CA 58.205 58.205 59.479 -1.274 RESID 81 (E): CB 29.297 29.297 29.407 -0.110 RESID 81 (E): H 7.466 7.466 7.984 -0.518 RESID 82 (K): N 119.075 119.075 117.147 1.928 RESID 82 (K): HA 3.944 3.944 4.017 -0.073 RESID 82 (K): CA 56.567 56.567 58.789 -2.222 RESID 82 (K): CB 31.055 31.055 31.854 -0.799 RESID 82 (K): H 7.665 7.665 7.573 0.092 RESID 83 (N): N 118.984 118.984 118.529 0.455 RESID 83 (N): HA 4.533 4.533 4.844 -0.311 RESID 83 (N): C 177.400 177.400 176.404 0.996 RESID 83 (N): CA 54.286 54.286 56.039 -1.753 RESID 83 (N): CB 39.094 39.094 39.019 0.075 RESID 83 (N): H 7.873 7.873 7.967 -0.094 RESID 84 (D): N 121.016 121.016 119.466 1.550 RESID 84 (D): HA 4.482 4.482 4.492 -0.010 RESID 84 (D): CA 54.956 54.956 56.718 -1.762 RESID 84 (D): CB 40.994 40.994 40.935 0.059 RESID 84 (D): H 7.934 7.934 8.433 -0.499 RESID 85 (E): N 120.466 120.466 119.420 1.046 RESID 85 (E): HA 4.107 4.107 4.190 -0.083 RESID 85 (E): CA 56.722 56.722 57.836 -1.114 RESID 85 (E): CB 30.231 30.231 30.691 -0.460 RESID 85 (E): H 7.866 7.866 7.716 0.150 RESID 86 (N): N 120.117 120.117 119.344 0.773 RESID 86 (N): HA 4.752 4.752 5.163 -0.411 RESID 86 (N): CA 51.239 51.239 51.341 -0.102 RESID 86 (N): CB 38.680 38.680 38.791 -0.111 RESID 86 (N): H 8.025 8.025 7.995 0.030 RESID 87 (P): HA 4.358 4.358 4.343 0.015 RESID 87 (P): CA 62.726 62.726 63.614 -0.888 RESID 87 (P): CB 31.865 31.865 31.994 -0.129 RESID 88 (S): N 117.728 117.728 119.853 -2.125 RESID 88 (S): CA 56.104 56.104 56.752 -0.648 RESID 88 (S): CB 63.529 63.529 63.167 0.362 RESID 88 (S): H 8.127 8.127 8.367 -0.240 RESID 89 (P): HA 4.118 4.118 4.590 -0.472 RESID 89 (P): C 178.100 178.100 177.520 0.580 RESID 89 (P): CA 65.267 65.267 63.471 1.796 RESID 89 (P): CB 31.768 31.768 31.534 0.234 RESID 90 (E): N 118.598 118.598 120.309 -1.711 RESID 90 (E): HA 4.013 4.013 4.027 -0.014 RESID 90 (E): C 178.500 178.500 178.101 0.399 RESID 90 (E): CA 59.204 59.204 59.650 -0.446 RESID 90 (E): CB 29.188 29.188 29.354 -0.166 RESID 90 (E): H 8.457 8.457 8.777 -0.320 RESID 91 (Q): N 120.629 120.629 118.098 2.531 RESID 91 (Q): HA 4.060 4.060 4.356 -0.296 RESID 91 (Q): C 178.200 178.200 178.023 0.177 RESID 91 (Q): CA 57.928 57.928 58.097 -0.169 RESID 91 (Q): CB 28.938 28.938 28.217 0.721 RESID 91 (Q): H 7.823 7.823 7.730 0.093 RESID 92 (L): N 120.262 120.262 121.891 -1.629 RESID 92 (L): HA 3.701 3.701 4.059 -0.358 RESID 92 (L): C 177.700 177.700 178.030 -0.330 RESID 92 (L): CA 57.184 57.184 57.630 -0.446 RESID 92 (L): CB 41.137 41.137 41.759 -0.622 RESID 92 (L): H 7.962 7.962 7.838 0.124 RESID 93 (N): N 117.378 117.378 116.401 0.977 RESID 93 (N): HA 4.401 4.401 4.316 0.085 RESID 93 (N): C 177.600 177.600 176.866 0.734 RESID 93 (N): CA 56.630 56.630 56.781 -0.151 RESID 93 (N): CB 38.732 38.732 38.646 0.086 RESID 93 (N): H 8.258 8.258 8.280 -0.022 RESID 94 (E): N 120.196 120.196 120.684 -0.488 RESID 94 (E): HA 4.032 4.032 4.154 -0.122 RESID 94 (E): C 178.800 178.800 179.592 -0.792 RESID 94 (E): CA 59.097 59.097 59.122 -0.025 RESID 94 (E): CB 29.446 29.446 29.944 -0.498 RESID 94 (E): H 7.732 7.732 7.788 -0.056 RESID 95 (I): N 120.690 120.690 121.022 -0.332 RESID 95 (I): HA 3.746 3.746 3.838 -0.092 RESID 95 (I): C 178.500 178.500 178.271 0.229 RESID 95 (I): CA 64.361 64.361 63.354 1.007 RESID 95 (I): CB 38.351 38.351 36.882 1.469 RESID 95 (I): H 7.655 7.655 8.383 -0.728 RESID 96 (F): N 119.593 119.593 120.506 -0.913 RESID 96 (F): HA 4.208 4.208 4.216 -0.008 RESID 96 (F): C 177.500 177.500 177.192 0.308 RESID 96 (F): CA 58.841 58.841 61.429 -2.588 RESID 96 (F): CB 37.592 37.592 38.963 -1.371 RESID 96 (F): H 8.372 8.372 8.652 -0.280 RESID 97 (S): N 113.979 113.979 112.196 1.783 RESID 97 (S): HA 4.131 4.131 4.461 -0.330 RESID 97 (S): C 175.900 175.900 175.096 0.804 RESID 97 (S): CA 61.348 61.348 60.389 0.959 RESID 97 (S): CB 63.133 63.133 63.110 0.023 RESID 97 (S): H 8.066 8.066 8.062 0.004 RESID 98 (T): N 114.590 114.590 117.202 -2.612 RESID 98 (T): HA 4.218 4.218 4.247 -0.029 RESID 98 (T): C 176.000 176.000 175.329 0.671 RESID 98 (T): CA 64.178 64.178 64.831 -0.653 RESID 98 (T): CB 69.359 69.359 69.594 -0.235 RESID 98 (T): H 7.558 7.558 7.647 -0.089 RESID 99 (I): N 119.971 119.971 120.230 -0.259 RESID 99 (I): HA 4.022 4.022 4.018 0.004 RESID 99 (I): C 176.200 176.200 176.676 -0.476 RESID 99 (I): CA 62.832 62.832 62.910 -0.078 RESID 99 (I): CB 38.723 38.723 38.678 0.045 RESID 99 (I): H 7.710 7.710 7.790 -0.080 RESID 100 (A): N 124.270 124.270 121.729 2.541 RESID 100 (A): HA 4.118 4.118 4.347 -0.229 RESID 100 (A): CA 52.661 52.661 51.618 1.043 RESID 100 (A): CB 18.923 18.923 18.750 0.173 RESID 100 (A): H 8.022 8.022 7.876 0.146 RESID 101 (A): N 121.274 121.274 121.997 -0.723 RESID 101 (A): HA 4.109 4.109 4.052 0.057 RESID 101 (A): CA 53.408 53.408 52.968 0.440 RESID 101 (A): CB 18.232 18.232 16.890 1.342 RESID 101 (A): H 7.453 7.453 7.924 -0.471 RESID 102 (G): N 108.895 108.895 111.146 -2.251 RESID 102 (G): C 174.400 174.400 174.303 0.097 RESID 102 (G): CA 45.494 45.494 45.224 0.270 RESID 102 (G): H 8.505 8.505 8.541 -0.036 RESID 103 (K): N 120.273 120.273 119.424 0.849 RESID 103 (K): HA 4.492 4.492 4.643 -0.151 RESID 103 (K): C 176.400 176.400 175.891 0.509 RESID 103 (K): CA 55.928 55.928 54.594 1.333 RESID 103 (K): CB 33.927 33.927 34.692 -0.765 RESID 103 (K): H 7.840 7.840 7.693 0.147 RESID 104 (D): N 120.706 120.706 120.303 0.403 RESID 104 (D): HA 4.499 4.499 4.171 0.328 RESID 104 (D): C 175.300 175.300 175.807 -0.507 RESID 104 (D): CA 54.989 54.989 54.610 0.379 RESID 104 (D): CB 41.292 41.292 41.328 -0.036 RESID 104 (D): H 8.533 8.533 8.845 -0.312 RESID 105 (S): N 111.957 111.957 113.121 -1.164 RESID 105 (S): HA 4.798 4.798 5.520 -0.722 RESID 105 (S): C 174.400 174.400 174.271 0.129 RESID 105 (S): CA 57.085 57.085 57.614 -0.529 RESID 105 (S): CB 64.825 64.825 65.150 -0.325 RESID 105 (S): H 7.593 7.593 7.735 -0.142 RESID 106 (I): N 117.998 117.998 117.109 0.889 RESID 106 (I): HA 4.881 4.881 4.360 0.521 RESID 106 (I): CA 58.828 58.828 58.729 0.099 RESID 106 (I): CB 41.368 41.368 40.964 0.404 RESID 106 (I): H 8.603 8.603 7.870 0.733 RESID 107 (T): HA 4.861 4.861 4.339 0.522 RESID 107 (T): CA 59.889 59.889 60.892 -1.003 RESID 107 (T): CB 72.297 72.297 69.086 3.211 RESID 108 (E): N 122.308 122.308 118.620 3.688 RESID 108 (E): HA 3.977 3.977 3.974 0.003 RESID 108 (E): CA 60.890 60.890 59.745 1.145 RESID 108 (E): CB 29.526 29.526 27.993 1.533 RESID 108 (E): H 9.466 9.466 8.917 0.549 RESID 109 (T): N 115.054 115.054 116.032 -0.978 RESID 109 (T): HA 3.996 3.996 4.155 -0.159 RESID 109 (T): CA 66.447 66.447 67.471 -1.024 RESID 109 (T): CB 68.440 68.440 68.610 -0.170 RESID 109 (T): H 8.056 8.056 7.986 0.070 RESID 110 (D): N 122.782 122.782 120.138 2.644 RESID 110 (D): HA 4.239 4.239 4.548 -0.309 RESID 110 (D): CA 57.660 57.660 56.169 1.491 RESID 110 (D): CB 41.009 41.009 41.122 -0.113 RESID 110 (D): H 7.724 7.724 8.404 -0.680 RESID 111 (M): N 118.815 118.815 118.453 0.362 RESID 111 (M): HA 3.697 3.697 4.219 -0.522 RESID 111 (M): CA 60.349 60.349 56.544 3.805 RESID 111 (M): CB 34.330 34.330 30.928 3.401 RESID 111 (M): H 7.838 7.838 7.911 -0.073 RESID 112 (Q): N 119.936 119.936 119.537 0.399 RESID 112 (Q): HA 4.003 4.003 4.014 -0.011 RESID 112 (Q): CA 58.941 58.941 58.293 0.648 RESID 112 (Q): CB 28.308 28.308 26.614 1.694 RESID 112 (Q): H 8.306 8.306 8.515 -0.209 RESID 113 (K): N 122.060 122.060 120.697 1.363 RESID 113 (K): HA 3.978 3.978 4.006 -0.028 RESID 113 (K): CA 58.991 58.991 58.306 0.685 RESID 113 (K): CB 32.169 32.169 31.436 0.733 RESID 113 (K): H 8.372 8.372 7.832 0.540 RESID 114 (A): N 119.673 119.673 118.762 0.911 RESID 114 (A): HA 4.253 4.253 4.199 0.054 RESID 114 (A): C 177.400 177.400 178.323 -0.923 RESID 114 (A): CA 52.116 52.116 52.556 -0.440 RESID 114 (A): CB 19.202 19.202 18.607 0.595 RESID 114 (A): H 7.403 7.403 8.159 -0.756 RESID 115 (G): N 131.200 131.200 105.853 25.347 RESID 115 (G): C 175.300 175.300 174.479 0.821 RESID 115 (G): CA 45.484 45.484 45.172 0.312 RESID 115 (G): H 7.735 7.735 7.698 0.037 RESID 116 (M): N 118.811 118.811 119.668 -0.857 RESID 116 (M): HA 4.225 4.225 4.759 -0.534 RESID 116 (M): C 175.600 175.600 175.559 0.041 RESID 116 (M): CA 56.950 56.950 54.169 2.780 RESID 116 (M): CB 33.851 33.851 34.666 -0.815 RESID 116 (M): H 7.489 7.489 7.460 0.029 RESID 117 (S): N 118.393 118.393 118.174 0.219 RESID 117 (S): HA 4.374 4.374 4.567 -0.193 RESID 117 (S): C 174.800 174.800 175.625 -0.825 RESID 117 (S): CA 56.930 56.930 57.836 -0.906 RESID 117 (S): CB 65.623 65.623 63.947 1.676 RESID 117 (S): H 8.537 8.537 8.513 0.024 RESID 118 (A): N 124.185 124.185 128.368 -4.183 RESID 118 (A): HA 3.946 3.946 4.026 -0.080 RESID 118 (A): C 170.200 170.200 179.341 -9.141 RESID 118 (A): CA 55.627 55.627 54.868 0.759 RESID 118 (A): CB 17.964 17.964 18.400 -0.436 RESID 118 (A): H 8.824 8.824 8.931 -0.107 RESID 119 (E): N 117.484 117.484 117.483 0.001 RESID 119 (E): HA 3.954 3.954 4.127 -0.173 RESID 119 (E): C 169.700 169.700 178.311 -8.611 RESID 119 (E): CA 60.016 60.016 58.967 1.049 RESID 119 (E): CB 28.990 28.990 28.343 0.646 RESID 119 (E): H 8.747 8.747 8.873 -0.126 RESID 120 (Q): N 121.575 121.575 117.989 3.586 RESID 120 (Q): HA 3.932 3.932 4.381 -0.449 RESID 120 (Q): C 177.900 177.900 178.398 -0.498 RESID 120 (Q): CA 59.022 59.022 57.672 1.350 RESID 120 (Q): CB 28.870 28.870 29.761 -0.891 RESID 120 (Q): H 7.716 7.716 7.734 -0.018 RESID 121 (I): N 120.829 120.829 121.473 -0.644 RESID 121 (I): HA 3.511 3.511 3.989 -0.478 RESID 121 (I): CA 65.948 65.948 63.264 2.684 RESID 121 (I): CB 38.026 38.026 37.028 0.998 RESID 121 (I): H 8.282 8.282 7.552 0.730 RESID 122 (E): N 119.183 119.183 117.869 1.314 RESID 122 (E): HA 3.760 3.760 4.092 -0.332 RESID 122 (E): C 178.900 178.900 178.440 0.460 RESID 122 (E): CA 59.188 59.188 58.641 0.547 RESID 122 (E): CB 28.963 28.963 29.232 -0.269 RESID 122 (E): H 8.192 8.192 8.671 -0.479 RESID 123 (Y): N 120.766 120.766 119.666 1.100 RESID 123 (Y): HA 4.010 4.010 4.383 -0.373 RESID 123 (Y): C 177.700 177.700 177.115 0.585 RESID 123 (Y): CA 61.797 61.797 61.026 0.771 RESID 123 (Y): CB 37.919 37.919 39.603 -1.684 RESID 123 (Y): H 7.637 7.637 7.702 -0.065 RESID 124 (V): N 122.269 122.269 118.912 3.357 RESID 124 (V): HA 3.139 3.139 3.191 -0.052 RESID 124 (V): C 170.900 170.900 177.776 -6.876 RESID 124 (V): CA 67.172 67.172 66.154 1.017 RESID 124 (V): CB 31.308 31.308 31.284 0.024 RESID 124 (V): H 7.976 7.976 8.208 -0.232 RESID 125 (K): N 117.140 117.140 118.039 -0.899 RESID 125 (K): HA 3.189 3.189 3.984 -0.795 RESID 125 (K): CA 58.878 58.878 58.916 -0.038 RESID 125 (K): CB 32.179 32.179 32.271 -0.092 RESID 125 (K): H 7.967 7.967 8.032 -0.065 RESID 126 (A): N 118.076 118.076 119.511 -1.435 RESID 126 (A): HA 4.174 4.174 4.253 -0.079 RESID 126 (A): C 178.500 178.500 178.349 0.151 RESID 126 (A): CA 52.910 52.910 53.564 -0.654 RESID 126 (A): CB 19.425 19.425 18.957 0.468 RESID 126 (A): H 7.386 7.386 7.534 -0.148 RESID 127 (N): N 114.608 114.608 116.128 -1.520 RESID 127 (N): HA 4.647 4.647 4.604 0.043 RESID 127 (N): C 173.900 173.900 174.863 -0.963 RESID 127 (N): CA 54.749 54.749 54.568 0.181 RESID 127 (N): CB 41.696 41.696 39.782 1.914 RESID 127 (N): H 7.276 7.276 7.433 -0.157 RESID 128 (L): N 122.909 122.909 117.782 5.127 RESID 128 (L): HA 4.529 4.529 4.793 -0.264 RESID 128 (L): CA 53.867 53.867 51.858 2.009 RESID 128 (L): CB 41.539 41.539 42.699 -1.160 RESID 128 (L): H 7.985 7.985 7.533 0.452 RESID 129 (P): HA 4.448 4.448 4.541 -0.093 RESID 129 (P): C 177.500 177.500 176.415 1.085 RESID 129 (P): CA 62.193 62.193 63.848 -1.655 RESID 129 (P): CB 32.142 32.142 32.706 -0.564 RESID 130 (Q): N 122.257 122.257 115.728 6.529 RESID 130 (Q): HA 4.110 4.110 4.111 -0.001 RESID 130 (Q): CA 56.201 56.201 55.704 0.497 RESID 130 (Q): CB 30.013 30.013 31.514 -1.501 RESID 130 (Q): H 8.493 8.493 8.399 0.094 RESID 131 (K): N 125.905 125.905 122.805 3.100 RESID 131 (K): HA 4.181 4.181 4.394 -0.213 RESID 131 (K): C 176.400 176.400 174.863 1.537 RESID 131 (K): CA 56.137 56.137 55.645 0.492 RESID 131 (K): CB 35.078 35.078 35.551 -0.473 RESID 131 (K): H 8.180 8.180 8.368 -0.188 RESID 132 (G): N 123.073 123.073 109.296 13.777 RESID 132 (G): H 8.071 8.071 8.469 -0.398 RESID 133 (D): CA 54.013 54.013 55.013 -1.000 RESID 133 (D): CB 40.622 40.622 40.444 0.178 RESID 134 (G): N 108.689 108.689 101.528 7.161 RESID 134 (G): CA 45.194 45.194 44.287 0.907 RESID 134 (G): H 7.729 7.729 7.189 0.540 RESID 135 (Y): HA 4.723 4.723 4.336 0.387 RESID 135 (Y): C 175.300 175.300 176.385 -1.085 RESID 135 (Y): CA 58.138 58.138 59.176 -1.038 RESID 135 (Y): CB 40.943 40.943 38.625 2.318 RESID 136 (D): N 122.768 122.768 121.298 1.470 RESID 136 (D): HA 4.547 4.547 4.723 -0.176 RESID 136 (D): C 175.100 175.100 177.502 -2.402 RESID 136 (D): CA 52.882 52.882 54.959 -2.078 RESID 136 (D): CB 41.308 41.308 39.395 1.913 RESID 136 (D): H 8.737 8.737 8.720 0.017 RESID 137 (Y): N 124.052 124.052 122.480 1.572 RESID 137 (Y): HA 4.218 4.218 4.502 -0.284 RESID 137 (Y): C 176.000 176.000 175.588 0.412 RESID 137 (Y): CA 58.786 58.786 58.999 -0.213 RESID 137 (Y): CB 38.481 38.481 37.314 1.167 RESID 137 (Y): H 7.526 7.526 8.150 -0.624 RESID 138 (A): N 124.484 124.484 123.406 1.078 RESID 138 (A): HA 3.867 3.867 4.038 -0.171 RESID 138 (A): CA 54.520 54.520 54.413 0.107 RESID 138 (A): CB 18.142 18.142 17.393 0.749 RESID 138 (A): H 7.839 7.839 8.294 -0.455 RESID 139 (A): N 119.418 119.418 121.549 -2.131 RESID 139 (A): HA 4.070 4.070 4.162 -0.092 RESID 139 (A): CA 53.304 53.304 54.958 -1.654 RESID 139 (A): CB 18.856 18.856 18.321 0.535 RESID 139 (A): H 7.632 7.632 7.887 -0.255 RESID 140 (W): N 119.411 119.411 120.321 -0.910 RESID 140 (W): HA 4.443 4.443 4.366 0.077 RESID 140 (W): C 169.900 169.900 177.991 -8.091 RESID 140 (W): CA 58.403 58.403 61.354 -2.951 RESID 140 (W): CB 30.053 30.053 29.677 0.376 RESID 140 (W): H 7.618 7.618 7.733 -0.115 RESID 141 (V): N 119.003 119.003 117.898 1.105 RESID 141 (V): HA 3.788 3.788 3.469 0.319 RESID 141 (V): C 177.600 177.600 177.906 -0.306 RESID 141 (V): CA 62.843 62.843 65.597 -2.754 RESID 141 (V): CB 32.438 32.438 31.354 1.084 RESID 141 (V): H 7.715 7.715 8.419 -0.704 RESID 142 (K): N 123.396 123.396 117.543 5.853 RESID 142 (K): HA 4.183 4.183 4.188 -0.005 RESID 142 (K): CA 56.610 56.610 58.007 -1.397 RESID 142 (K): CB 32.952 32.952 33.273 -0.321 RESID 142 (K): H 7.655 7.655 8.243 -0.588 RESID 143 (T): N 114.838 114.838 111.329 3.509 RESID 143 (T): HA 4.262 4.262 3.906 0.356 RESID 143 (T): CA 61.601 61.601 65.639 -4.038 RESID 143 (T): CB 69.843 69.843 67.891 1.952 RESID 143 (T): H 7.904 7.904 8.569 -0.665 N HA C CA CB H RESID 3 (S): 2.810 ----- 1.289 -3.423 0.811 -0.814 RESID 4 (S): -3.265 -0.188 0.088 0.124 0.171 0.068 RESID 5 (G): -3.713 ----- 2.492 0.130 ----- -0.253 RESID 6 (V): -1.728 0.056 ----- 0.522 -0.632 -0.121 RESID 7 (T): 1.106 -0.275 ----- 1.361 -0.516 0.533 RESID 8 (A): -1.681 -0.138 ----- 0.141 -0.925 0.045 RESID 9 (E): 0.627 0.006 -9.635 0.145 0.162 0.062 RESID 10 (Q): 2.528 -0.395 -0.445 -0.764 0.252 0.065 RESID 11 (M): 0.961 -0.412 0.725 -0.279 -0.729 0.246 RESID 12 (Q): 0.916 -0.188 0.185 0.819 -1.079 -0.088 RESID 13 (E): 1.412 -0.121 -9.022 1.130 -0.567 -0.532 RESID 14 (F): -0.738 0.640 1.683 -2.377 -1.074 -0.174 RESID 15 (K): 2.556 1.976 -0.170 1.204 0.886 1.012 RESID 16 (Q): -0.338 0.194 -9.018 0.708 0.017 0.434 RESID 17 (S): -1.298 0.026 -1.624 -0.644 -0.112 0.091 RESID 18 (F): 4.636 -1.197 -0.545 3.562 2.466 0.844 RESID 19 (D): -5.948 -0.110 -0.003 -0.787 -0.091 0.725 RESID 20 (A): -0.559 -0.093 -8.958 -0.077 -0.567 -0.373 RESID 21 (F): -0.397 -0.485 0.472 2.076 -0.169 -0.340 RESID 22 (D): 3.481 -0.494 1.299 -0.663 -5.606 -0.057 RESID 23 (G): 3.385 ----- -1.322 1.986 ----- -1.351 RESID 24 (N): -6.382 -0.033 -0.295 -3.290 -2.508 -0.986 RESID 25 (H): 1.225 -0.198 -0.920 -1.229 -0.372 -1.543 RESID 26 (D): -1.317 0.231 ----- -2.586 0.028 -0.035 RESID 27 (G): 8.839 ----- 0.687 1.205 ----- 2.194 RESID 28 (I): 4.064 0.574 2.587 0.546 1.543 0.970 RESID 29 (L): 4.630 0.732 1.147 -0.672 -4.734 0.255 RESID 30 (D): 1.044 -0.149 -2.226 -1.455 -2.749 0.537 RESID 31 (K): -3.782 -0.965 -8.785 1.216 0.413 -0.406 RESID 32 (L): 0.348 0.024 -0.736 -0.550 -0.305 0.174 RESID 33 (E): 5.542 0.032 ----- 0.192 2.955 0.657 RESID 34 (F): -4.347 0.045 -0.305 -0.481 -2.186 1.019 RESID 35 (R): 2.561 -0.299 0.597 -0.091 -0.194 -1.364 RESID 36 (S): 0.022 -0.196 ----- -0.446 -0.316 -0.129 RESID 37 (C): 1.436 -0.927 ----- -2.422 -1.215 -0.562 RESID 38 (L): -1.003 -0.046 -8.079 0.998 0.287 0.246 RESID 39 (S): -0.698 -0.254 1.046 -0.095 -0.455 0.379 RESID 40 (S): 2.424 -0.028 -0.184 1.260 -0.082 -0.103 RESID 41 (M): -1.567 0.086 0.046 0.099 0.772 -0.121 RESID 42 (G): 1.145 ----- 1.039 0.630 ----- -0.162 RESID 43 (L): -0.983 -0.476 -0.697 0.278 -0.660 -0.575 RESID 44 (I): -1.696 -0.084 0.461 -1.328 1.035 -0.593 RESID 45 (D): -2.261 -0.310 1.167 1.272 -3.761 -0.128 RESID 46 (I): 1.872 -0.603 -0.624 1.012 3.250 -0.625 RESID 47 (D): -2.633 0.091 -0.299 -2.010 -0.047 -0.503 RESID 48 (F): 0.515 -0.200 1.586 0.823 1.058 0.369 RESID 49 (T): -1.834 -0.336 -0.218 0.722 -0.238 0.235 RESID 50 (G): -4.979 ----- ----- 0.334 ----- -1.982 RESID 51 (G): 0.792 ----- ----- 0.505 ----- -0.386 RESID 52 (E): 2.558 0.177 0.135 -0.837 1.482 0.449 RESID 53 (D): 6.563 -0.186 -0.714 -0.746 1.833 -0.023 RESID 54 (A): 2.635 0.285 -8.425 0.402 0.474 0.803 RESID 55 (Q): 0.928 0.099 0.252 0.304 -0.149 0.381 RESID 56 (Y): 1.927 -0.278 -0.235 2.702 -0.650 0.017 RESID 57 (D): -2.205 -0.044 0.426 0.187 -0.347 1.113 RESID 58 (A): -0.763 -0.003 -9.696 -0.009 -0.381 -0.684 RESID 59 (I): 1.374 -0.064 0.387 0.445 0.847 0.128 RESID 60 (Y): -0.221 -0.412 0.364 2.735 -0.512 -0.133 RESID 61 (N): -0.015 -0.331 -0.630 -0.326 -0.257 -0.403 RESID 62 (N): 2.529 -0.158 ----- 0.393 0.085 0.304 RESID 63 (V): 6.079 -0.432 ----- 1.068 -0.265 0.524 RESID 64 (T): -2.931 -1.095 2.003 3.234 -1.152 0.070 RESID 65 (K): -1.982 -0.676 0.358 1.350 -2.134 -1.099 RESID 66 (G): -0.556 ----- 1.508 -0.017 ----- 0.294 RESID 67 (E): -2.419 -0.035 0.264 0.708 1.122 -0.773 RESID 68 (N): -3.971 0.036 -0.530 -0.441 -2.268 0.644 RESID 69 (G): 2.210 ----- -1.925 -0.762 ----- -1.238 RESID 70 (V): 2.953 -0.892 0.661 2.618 2.817 1.100 RESID 71 (S): 2.055 0.097 -0.965 0.156 -0.365 0.898 RESID 72 (F): 4.188 -0.709 -0.909 -0.426 -0.582 0.554 RESID 73 (D): -1.688 -0.602 0.836 0.905 -0.849 0.122 RESID 74 (N): 0.247 0.015 -0.478 -0.608 -1.306 -0.541 RESID 75 (Y): 4.844 -0.382 -1.143 -0.062 0.167 -0.030 RESID 76 (V): 0.783 -1.057 -1.038 0.477 0.623 0.353 RESID 77 (Q): -2.904 -0.364 -0.268 0.542 -0.239 -1.625 RESID 78 (Y): -1.562 -0.179 -0.301 0.031 0.265 -0.177 RESID 79 (M): -0.574 -0.050 -8.896 -0.952 -0.726 -0.186 RESID 80 (K): 1.878 -0.036 -0.129 -0.798 0.325 -0.406 RESID 81 (E): -2.221 -0.053 -0.466 -1.274 -0.110 -0.518 RESID 82 (K): 1.928 -0.073 ----- -2.222 -0.799 0.092 RESID 83 (N): 0.455 -0.311 0.996 -1.753 0.075 -0.094 RESID 84 (D): 1.550 -0.010 ----- -1.762 0.059 -0.499 RESID 85 (E): 1.046 -0.083 ----- -1.114 -0.460 0.150 RESID 86 (N): 0.773 -0.411 ----- -0.102 -0.111 0.030 RESID 87 (P): ----- 0.015 ----- -0.888 -0.129 ----- RESID 88 (S): -2.125 ----- ----- -0.648 0.362 -0.240 RESID 89 (P): ----- -0.472 0.580 1.796 0.234 ----- RESID 90 (E): -1.711 -0.014 0.399 -0.446 -0.166 -0.320 RESID 91 (Q): 2.531 -0.296 0.177 -0.169 0.721 0.093 RESID 92 (L): -1.629 -0.358 -0.330 -0.446 -0.622 0.124 RESID 93 (N): 0.977 0.085 0.734 -0.151 0.086 -0.022 RESID 94 (E): -0.488 -0.122 -0.792 -0.025 -0.498 -0.056 RESID 95 (I): -0.332 -0.092 0.229 1.007 1.469 -0.728 RESID 96 (F): -0.913 -0.008 0.308 -2.588 -1.371 -0.280 RESID 97 (S): 1.783 -0.330 0.804 0.959 0.023 0.004 RESID 98 (T): -2.612 -0.029 0.671 -0.653 -0.235 -0.089 RESID 99 (I): -0.259 0.004 -0.476 -0.078 0.045 -0.080 RESID 100 (A): 2.541 -0.229 ----- 1.043 0.173 0.146 RESID 101 (A): -0.723 0.057 ----- 0.440 1.342 -0.471 RESID 102 (G): -2.251 ----- 0.097 0.270 ----- -0.036 RESID 103 (K): 0.849 -0.151 0.509 1.333 -0.765 0.147 RESID 104 (D): 0.403 0.328 -0.507 0.379 -0.036 -0.312 RESID 105 (S): -1.164 -0.722 0.129 -0.529 -0.325 -0.142 RESID 106 (I): 0.889 0.521 ----- 0.099 0.404 0.733 RESID 107 (T): ----- 0.522 ----- -1.003 3.211 ----- RESID 108 (E): 3.688 0.003 ----- 1.145 1.533 0.549 RESID 109 (T): -0.978 -0.159 ----- -1.024 -0.170 0.070 RESID 110 (D): 2.644 -0.309 ----- 1.491 -0.113 -0.680 RESID 111 (M): 0.362 -0.522 ----- 3.805 3.401 -0.073 RESID 112 (Q): 0.399 -0.011 ----- 0.648 1.694 -0.209 RESID 113 (K): 1.363 -0.028 ----- 0.685 0.733 0.540 RESID 114 (A): 0.911 0.054 -0.923 -0.440 0.595 -0.756 RESID 115 (G): 25.347 ----- 0.821 0.312 ----- 0.037 RESID 116 (M): -0.857 -0.534 0.041 2.780 -0.815 0.029 RESID 117 (S): 0.219 -0.193 -0.825 -0.906 1.676 0.024 RESID 118 (A): -4.183 -0.080 -9.141 0.759 -0.436 -0.107 RESID 119 (E): 0.001 -0.173 -8.611 1.049 0.646 -0.126 RESID 120 (Q): 3.586 -0.449 -0.498 1.350 -0.891 -0.018 RESID 121 (I): -0.644 -0.478 ----- 2.684 0.998 0.730 RESID 122 (E): 1.314 -0.332 0.460 0.547 -0.269 -0.479 RESID 123 (Y): 1.100 -0.373 0.585 0.771 -1.684 -0.065 RESID 124 (V): 3.357 -0.052 -6.876 1.017 0.024 -0.232 RESID 125 (K): -0.899 -0.795 ----- -0.038 -0.092 -0.065 RESID 126 (A): -1.435 -0.079 0.151 -0.654 0.468 -0.148 RESID 127 (N): -1.520 0.043 -0.963 0.181 1.914 -0.157 RESID 128 (L): 5.127 -0.264 ----- 2.009 -1.160 0.452 RESID 129 (P): ----- -0.093 1.085 -1.655 -0.564 ----- RESID 130 (Q): 6.529 -0.001 ----- 0.497 -1.501 0.094 RESID 131 (K): 3.100 -0.213 1.537 0.492 -0.473 -0.188 RESID 132 (G): 13.777 ----- ----- ----- ----- -0.398 RESID 133 (D): ----- ----- ----- -1.000 0.178 ----- RESID 134 (G): 7.161 ----- ----- 0.907 ----- 0.540 RESID 135 (Y): ----- 0.387 -1.085 -1.038 2.318 ----- RESID 136 (D): 1.470 -0.176 -2.402 -2.078 1.913 0.017 RESID 137 (Y): 1.572 -0.284 0.412 -0.213 1.167 -0.624 RESID 138 (A): 1.078 -0.171 ----- 0.107 0.749 -0.455 RESID 139 (A): -2.131 -0.092 ----- -1.654 0.535 -0.255 RESID 140 (W): -0.910 0.077 -8.091 -2.951 0.376 -0.115 RESID 141 (V): 1.105 0.319 -0.306 -2.754 1.084 -0.704 RESID 142 (K): 5.853 -0.005 ----- -1.397 -0.321 -0.588 RESID 143 (T): 3.509 0.356 ----- -4.038 1.952 -0.665 DATA CS_STAT_INFO N RMS: 3.661 ppm Count: 135 Average Difference: -0.815 +/- 3.583 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 145 Average Difference: 0.111 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 3.231 ppm Count: 104 Average Difference: 0.984 +/- 3.093 ppm DATA CS_STAT_INFO CA RMS: 1.366 ppm Count: 141 Average Difference: -0.017 +/- 1.371 ppm DATA CS_STAT_INFO CB RMS: 1.332 ppm Count: 129 Average Difference: -0.001 +/- 1.337 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 135 Average Difference: 0.067 +/- 0.578 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 173.940 4.960 RESID 2 (S): CA 57.200 57.200 58.159 -0.959 RESID 3 (S): N 121.400 121.400 120.549 0.851 RESID 3 (S): C 174.700 174.700 174.769 -0.069 RESID 3 (S): CA 54.500 54.500 58.465 -3.965 RESID 3 (S): CB 63.800 63.800 63.363 0.437 RESID 3 (S): H 7.600 7.600 7.894 -0.294 RESID 4 (S): N 118.232 118.232 124.533 -6.301 RESID 4 (S): HA 4.352 4.352 4.577 -0.225 RESID 4 (S): C 175.000 175.000 175.023 -0.023 RESID 4 (S): CA 58.739 58.739 58.051 0.688 RESID 4 (S): CB 63.735 63.735 64.267 -0.532 RESID 4 (S): H 8.245 8.245 8.467 -0.222 RESID 5 (G): N 111.015 111.015 109.680 1.335 RESID 5 (G): C 175.900 175.900 174.424 1.476 RESID 5 (G): CA 45.178 45.178 46.000 -0.822 RESID 5 (G): H 8.282 8.282 8.291 -0.009 RESID 6 (V): N 119.582 119.582 120.467 -0.885 RESID 6 (V): HA 4.336 4.336 4.138 0.198 RESID 6 (V): CA 61.360 61.360 61.487 -0.127 RESID 6 (V): CB 33.324 33.324 33.733 -0.409 RESID 6 (V): H 7.829 7.829 7.784 0.045 RESID 7 (T): N 118.152 118.152 119.873 -1.721 RESID 7 (T): HA 4.319 4.319 4.434 -0.115 RESID 7 (T): CA 61.162 61.162 60.526 0.636 RESID 7 (T): CB 71.098 71.098 70.590 0.508 RESID 7 (T): H 8.366 8.366 8.433 -0.067 RESID 8 (A): N 124.443 124.443 130.072 -5.629 RESID 8 (A): HA 4.013 4.013 4.124 -0.111 RESID 8 (A): CA 55.321 55.321 54.783 0.538 RESID 8 (A): CB 17.954 17.954 18.587 -0.633 RESID 8 (A): H 8.796 8.796 8.894 -0.098 RESID 9 (E): N 118.606 118.606 118.951 -0.345 RESID 9 (E): HA 3.922 3.922 3.960 -0.038 RESID 9 (E): C 169.300 169.300 178.593 -9.293 RESID 9 (E): CA 60.093 60.093 59.330 0.763 RESID 9 (E): CB 28.933 28.933 29.488 -0.555 RESID 9 (E): H 8.646 8.646 7.942 0.704 RESID 10 (Q): N 121.225 121.225 118.645 2.580 RESID 10 (Q): HA 3.693 3.693 4.240 -0.547 RESID 10 (Q): C 177.800 177.800 178.967 -1.167 RESID 10 (Q): CA 58.328 58.328 58.620 -0.292 RESID 10 (Q): CB 28.672 28.672 28.675 -0.003 RESID 10 (Q): H 7.685 7.685 7.658 0.027 RESID 11 (M): N 118.608 118.608 117.629 0.979 RESID 11 (M): HA 4.312 4.312 4.564 -0.252 RESID 11 (M): C 178.800 178.800 177.997 0.803 RESID 11 (M): CA 57.764 57.764 57.597 0.167 RESID 11 (M): CB 30.911 30.911 31.839 -0.928 RESID 11 (M): H 8.346 8.346 8.031 0.315 RESID 12 (Q): N 118.886 118.886 116.461 2.425 RESID 12 (Q): HA 4.054 4.054 4.274 -0.220 RESID 12 (Q): C 178.500 178.500 177.636 0.864 RESID 12 (Q): CA 58.776 58.776 57.889 0.887 RESID 12 (Q): CB 28.168 28.168 29.889 -1.721 RESID 12 (Q): H 7.737 7.737 7.922 -0.185 RESID 13 (E): N 121.503 121.503 121.064 0.439 RESID 13 (E): HA 4.057 4.057 4.261 -0.204 RESID 13 (E): C 170.100 170.100 178.054 -7.954 RESID 13 (E): CA 59.477 59.477 58.519 0.958 RESID 13 (E): CB 29.118 29.118 30.232 -1.114 RESID 13 (E): H 7.614 7.614 8.156 -0.542 RESID 14 (F): N 119.656 119.656 121.189 -1.533 RESID 14 (F): HA 5.120 5.120 4.431 0.689 RESID 14 (F): C 178.400 178.400 177.437 0.963 RESID 14 (F): CA 57.878 57.878 60.878 -3.000 RESID 14 (F): CB 37.830 37.830 38.739 -0.909 RESID 14 (F): H 8.661 8.661 8.457 0.204 RESID 15 (K): N 121.752 121.752 118.956 2.796 RESID 15 (K): HA 4.030 4.030 3.639 0.391 RESID 15 (K): C 177.600 177.600 178.698 -1.098 RESID 15 (K): CA 59.095 59.095 58.938 0.158 RESID 15 (K): CB 32.008 32.008 31.742 0.266 RESID 15 (K): H 8.620 8.620 7.584 1.036 RESID 16 (Q): N 117.648 117.648 117.535 0.113 RESID 16 (Q): HA 4.132 4.132 4.209 -0.077 RESID 16 (Q): C 169.500 169.500 178.257 -8.757 RESID 16 (Q): CA 59.172 59.172 57.550 1.622 RESID 16 (Q): CB 28.548 28.548 28.793 -0.244 RESID 16 (Q): H 7.994 7.994 7.877 0.117 RESID 17 (S): N 115.990 115.990 117.512 -1.522 RESID 17 (S): HA 4.353 4.353 4.274 0.079 RESID 17 (S): C 175.100 175.100 176.717 -1.617 RESID 17 (S): CA 61.404 61.404 61.975 -0.571 RESID 17 (S): CB 62.851 62.851 63.485 -0.634 RESID 17 (S): H 8.238 8.238 8.280 -0.042 RESID 18 (F): N 124.236 124.236 118.539 5.697 RESID 18 (F): HA 3.626 3.626 4.707 -1.081 RESID 18 (F): C 177.400 177.400 176.606 0.794 RESID 18 (F): CA 62.408 62.408 59.682 2.726 RESID 18 (F): CB 40.164 40.164 39.210 0.954 RESID 18 (F): H 8.605 8.605 8.399 0.206 RESID 19 (D): N 116.393 116.393 121.567 -5.174 RESID 19 (D): HA 4.297 4.297 3.777 0.520 RESID 19 (D): C 178.900 178.900 176.892 2.008 RESID 19 (D): CA 57.151 57.151 55.699 1.452 RESID 19 (D): CB 40.100 40.100 40.805 -0.705 RESID 19 (D): H 8.539 8.539 7.177 1.362 RESID 20 (A): N 121.291 121.291 120.719 0.572 RESID 20 (A): HA 3.865 3.865 3.976 -0.111 RESID 20 (A): C 169.300 169.300 178.352 -9.052 RESID 20 (A): CA 54.443 54.443 54.023 0.420 RESID 20 (A): CB 17.830 17.830 18.624 -0.794 RESID 20 (A): H 7.600 7.600 7.790 -0.190 RESID 21 (F): N 114.007 114.007 115.865 -1.858 RESID 21 (F): HA 4.287 4.287 4.543 -0.256 RESID 21 (F): C 175.000 175.000 175.804 -0.804 RESID 21 (F): CA 59.469 59.469 60.081 -0.612 RESID 21 (F): CB 39.508 39.508 40.707 -1.199 RESID 21 (F): H 7.308 7.308 7.357 -0.049 RESID 22 (D): N 122.514 122.514 120.200 2.314 RESID 22 (D): HA 4.402 4.402 4.933 -0.531 RESID 22 (D): C 177.500 177.500 176.028 1.472 RESID 22 (D): CA 52.146 52.146 53.239 -1.093 RESID 22 (D): CB 38.170 38.170 41.319 -3.149 RESID 22 (D): H 7.356 7.356 8.516 -1.160 RESID 23 (G): N 111.760 111.760 111.659 0.101 RESID 23 (G): C 174.300 174.300 174.189 0.111 RESID 23 (G): CA 47.327 47.327 44.589 2.738 RESID 23 (G): H 7.578 7.578 8.335 -0.757 RESID 24 (N): N 113.459 113.459 119.825 -6.366 RESID 24 (N): HA 4.578 4.578 4.763 -0.184 RESID 24 (N): C 175.100 175.100 173.935 1.165 RESID 24 (N): CA 50.900 50.900 51.885 -0.985 RESID 24 (N): CB 36.737 36.737 38.633 -1.896 RESID 24 (N): H 7.506 7.506 8.195 -0.689 RESID 25 (H): N 115.226 115.226 115.784 -0.558 RESID 25 (H): HA 4.194 4.194 4.472 -0.278 RESID 25 (H): C 174.100 174.100 174.245 -0.145 RESID 25 (H): CA 56.193 56.193 56.069 0.124 RESID 25 (H): CB 26.312 26.312 29.166 -2.854 RESID 25 (H): H 7.567 7.567 8.246 -0.679 RESID 26 (D): N 118.449 118.449 120.165 -1.716 RESID 26 (D): HA 4.650 4.650 4.509 0.141 RESID 26 (D): CA 53.145 53.145 54.488 -1.343 RESID 26 (D): CB 40.831 40.831 38.676 2.155 RESID 26 (D): H 8.209 8.209 8.828 -0.619 RESID 27 (G): N 113.412 113.412 107.685 5.727 RESID 27 (G): C 172.600 172.600 172.655 -0.055 RESID 27 (G): CA 45.746 45.746 45.029 0.717 RESID 27 (G): H 10.418 10.418 8.564 1.854 RESID 28 (I): N 117.354 117.354 118.168 -0.814 RESID 28 (I): HA 4.773 4.773 4.420 0.353 RESID 28 (I): C 175.500 175.500 173.844 1.656 RESID 28 (I): CA 58.674 58.674 60.130 -1.456 RESID 28 (I): CB 42.992 42.992 42.581 0.411 RESID 28 (I): H 7.656 7.656 7.556 0.100 RESID 29 (L): N 126.371 126.371 123.057 3.314 RESID 29 (L): HA 5.405 5.405 5.231 0.174 RESID 29 (L): C 176.000 176.000 174.933 1.067 RESID 29 (L): CA 52.435 52.435 53.106 -0.671 RESID 29 (L): CB 41.776 41.776 47.082 -5.306 RESID 29 (L): H 8.920 8.920 8.612 0.308 RESID 30 (D): N 125.973 125.973 125.430 0.543 RESID 30 (D): HA 4.658 4.658 4.481 0.177 RESID 30 (D): C 174.700 174.700 176.605 -1.905 RESID 30 (D): CA 52.633 52.633 54.039 -1.406 RESID 30 (D): CB 40.606 40.606 43.579 -2.973 RESID 30 (D): H 9.230 9.230 9.345 -0.115 RESID 31 (K): N 116.128 116.128 123.638 -7.510 RESID 31 (K): HA 3.583 3.583 3.802 -0.219 RESID 31 (K): C 170.100 170.100 178.524 -8.424 RESID 31 (K): CA 60.769 60.769 59.423 1.345 RESID 31 (K): CB 33.070 33.070 32.382 0.688 RESID 31 (K): H 8.140 8.140 8.542 -0.402 RESID 32 (L): N 120.781 120.781 118.570 2.211 RESID 32 (L): HA 4.126 4.126 3.900 0.226 RESID 32 (L): C 177.500 177.500 178.862 -1.362 RESID 32 (L): CA 57.668 57.668 58.312 -0.644 RESID 32 (L): CB 41.405 41.405 41.708 -0.303 RESID 32 (L): H 8.005 8.005 8.350 -0.345 RESID 33 (E): N 124.356 124.356 119.867 4.489 RESID 33 (E): HA 4.113 4.113 4.124 -0.011 RESID 33 (E): CA 59.037 59.037 58.130 0.907 RESID 33 (E): CB 31.189 31.189 29.177 2.012 RESID 33 (E): H 8.790 8.790 7.860 0.930 RESID 34 (F): N 118.327 118.327 121.197 -2.870 RESID 34 (F): HA 4.300 4.300 4.453 -0.153 RESID 34 (F): C 176.500 176.500 177.484 -0.984 RESID 34 (F): CA 59.766 59.766 59.775 -0.009 RESID 34 (F): CB 36.975 36.975 39.196 -2.221 RESID 34 (F): H 9.487 9.487 8.701 0.786 RESID 35 (R): N 121.806 121.806 119.843 1.963 RESID 35 (R): HA 3.118 3.118 3.966 -0.848 RESID 35 (R): C 178.700 178.700 178.537 0.163 RESID 35 (R): CA 59.739 59.739 60.040 -0.301 RESID 35 (R): CB 29.600 29.600 29.536 0.064 RESID 35 (R): H 7.099 7.099 8.176 -1.077 RESID 36 (S): N 115.789 115.789 116.896 -1.107 RESID 36 (S): HA 3.957 3.957 4.129 -0.172 RESID 36 (S): CA 61.673 61.673 61.202 0.471 RESID 36 (S): CB 62.650 62.650 62.869 -0.219 RESID 36 (S): H 7.690 7.690 7.678 0.012 RESID 37 (C): N 123.683 123.683 120.390 3.293 RESID 37 (C): HA 2.067 2.067 3.232 -1.165 RESID 37 (C): CA 61.148 61.148 63.255 -2.107 RESID 37 (C): CB 26.027 26.027 26.119 -0.092 RESID 37 (C): H 7.528 7.528 8.247 -0.719 RESID 38 (L): N 117.642 117.642 118.918 -1.276 RESID 38 (L): HA 3.701 3.701 3.877 -0.176 RESID 38 (L): C 170.300 170.300 178.907 -8.607 RESID 38 (L): CA 58.198 58.198 57.489 0.709 RESID 38 (L): CB 41.143 41.143 41.152 -0.009 RESID 38 (L): H 7.901 7.901 8.023 -0.122 RESID 39 (S): N 115.268 115.268 117.201 -1.933 RESID 39 (S): HA 4.118 4.118 4.571 -0.453 RESID 39 (S): C 178.300 178.300 177.497 0.803 RESID 39 (S): CA 61.488 61.488 61.604 -0.116 RESID 39 (S): CB 62.551 62.551 63.002 -0.451 RESID 39 (S): H 8.344 8.344 8.630 -0.286 RESID 40 (S): N 119.842 119.842 119.006 0.836 RESID 40 (S): HA 4.253 4.253 4.288 -0.035 RESID 40 (S): C 175.800 175.800 175.745 0.055 RESID 40 (S): CA 61.687 61.687 61.035 0.652 RESID 40 (S): CB 63.050 63.050 63.193 -0.143 RESID 40 (S): H 7.900 7.900 8.158 -0.258 RESID 41 (M): N 117.799 117.799 119.783 -1.984 RESID 41 (M): HA 4.427 4.427 4.446 -0.019 RESID 41 (M): C 176.200 176.200 176.303 -0.103 RESID 41 (M): CA 56.154 56.154 55.426 0.728 RESID 41 (M): CB 34.320 34.320 33.341 0.979 RESID 41 (M): H 7.364 7.364 7.803 -0.439 RESID 42 (G): N 107.942 107.942 106.974 0.968 RESID 42 (G): C 175.100 175.100 173.997 1.103 RESID 42 (G): CA 46.107 46.107 45.423 0.684 RESID 42 (G): H 7.741 7.741 7.851 -0.110 RESID 43 (L): N 118.548 118.548 119.739 -1.191 RESID 43 (L): HA 4.192 4.192 4.800 -0.608 RESID 43 (L): C 176.200 176.200 176.927 -0.727 RESID 43 (L): CA 55.772 55.772 55.665 0.107 RESID 43 (L): CB 43.192 43.192 43.554 -0.362 RESID 43 (L): H 7.721 7.721 8.125 -0.404 RESID 44 (I): N 112.479 112.479 116.137 -3.658 RESID 44 (I): HA 4.327 4.327 4.540 -0.213 RESID 44 (I): C 174.200 174.200 174.128 0.072 RESID 44 (I): CA 58.969 58.969 59.824 -0.855 RESID 44 (I): CB 41.218 41.218 39.800 1.418 RESID 44 (I): H 7.024 7.024 7.643 -0.619 RESID 45 (D): N 123.389 123.389 126.017 -2.628 RESID 45 (D): HA 4.513 4.513 4.872 -0.359 RESID 45 (D): C 176.000 176.000 176.083 -0.083 RESID 45 (D): CA 54.284 54.284 53.248 1.036 RESID 45 (D): CB 41.201 41.201 45.180 -3.979 RESID 45 (D): H 8.424 8.424 8.444 -0.020 RESID 46 (I): N 121.098 121.098 116.650 4.448 RESID 46 (I): HA 3.875 3.875 4.373 -0.498 RESID 46 (I): C 175.500 175.500 176.041 -0.541 RESID 46 (I): CA 61.644 61.644 61.357 0.287 RESID 46 (I): CB 38.912 38.912 36.594 2.317 RESID 46 (I): H 7.972 7.972 8.353 -0.381 RESID 47 (D): N 123.479 123.479 124.052 -0.573 RESID 47 (D): HA 4.530 4.530 4.266 0.264 RESID 47 (D): C 176.000 176.000 176.609 -0.609 RESID 47 (D): CA 53.801 53.801 57.203 -3.402 RESID 47 (D): CB 41.216 41.216 40.970 0.246 RESID 47 (D): H 8.138 8.138 7.642 0.496 RESID 48 (F): N 122.260 122.260 119.537 2.723 RESID 48 (F): HA 4.534 4.534 4.640 -0.106 RESID 48 (F): C 176.400 176.400 175.175 1.225 RESID 48 (F): CA 58.067 58.067 57.327 0.740 RESID 48 (F): CB 39.188 39.188 38.547 0.641 RESID 48 (F): H 8.174 8.174 7.923 0.251 RESID 49 (T): N 115.040 115.040 120.436 -5.396 RESID 49 (T): HA 4.188 4.188 4.288 -0.100 RESID 49 (T): C 175.500 175.500 174.494 1.006 RESID 49 (T): CA 62.578 62.578 63.572 -0.994 RESID 49 (T): CB 69.866 69.866 68.722 1.143 RESID 49 (T): H 8.251 8.251 8.354 -0.103 RESID 50 (G): N 111.084 111.084 115.881 -4.797 RESID 50 (G): CA 45.502 45.502 45.559 -0.057 RESID 50 (G): H 7.848 7.848 8.363 -0.515 RESID 51 (G): N 109.185 109.185 108.984 0.201 RESID 51 (G): CA 45.027 45.027 44.240 0.787 RESID 51 (G): H 8.053 8.053 8.679 -0.626 RESID 52 (E): N 121.293 121.293 117.699 3.594 RESID 52 (E): HA 4.180 4.180 4.318 -0.138 RESID 52 (E): C 176.300 176.300 178.076 -1.776 RESID 52 (E): CA 56.886 56.886 58.445 -1.559 RESID 52 (E): CB 30.180 30.180 30.391 -0.211 RESID 52 (E): H 8.283 8.283 8.430 -0.147 RESID 53 (D): N 123.950 123.950 118.117 5.833 RESID 53 (D): HA 4.619 4.619 4.798 -0.179 RESID 53 (D): C 176.200 176.200 177.365 -1.165 RESID 53 (D): CA 54.205 54.205 54.119 0.086 RESID 53 (D): CB 41.734 41.734 40.916 0.818 RESID 53 (D): H 8.653 8.653 8.353 0.300 RESID 54 (A): N 125.053 125.053 123.475 1.578 RESID 54 (A): HA 4.090 4.090 4.001 0.089 RESID 54 (A): C 170.500 170.500 179.384 -8.884 RESID 54 (A): CA 55.025 55.025 55.192 -0.167 RESID 54 (A): CB 18.681 18.681 18.508 0.173 RESID 54 (A): H 8.274 8.274 8.822 -0.548 RESID 55 (Q): N 119.004 119.004 117.289 1.715 RESID 55 (Q): HA 4.059 4.059 4.089 -0.030 RESID 55 (Q): C 178.700 178.700 177.713 0.987 RESID 55 (Q): CA 58.824 58.824 58.617 0.207 RESID 55 (Q): CB 28.216 28.216 28.753 -0.537 RESID 55 (Q): H 8.223 8.223 8.505 -0.282 RESID 56 (Y): N 120.546 120.546 120.013 0.533 RESID 56 (Y): HA 4.151 4.151 4.348 -0.197 RESID 56 (Y): C 176.600 176.600 176.759 -0.159 RESID 56 (Y): CA 60.802 60.802 60.253 0.549 RESID 56 (Y): CB 37.560 37.560 39.542 -1.982 RESID 56 (Y): H 8.210 8.210 7.899 0.311 RESID 57 (D): N 119.988 119.988 121.220 -1.232 RESID 57 (D): HA 3.835 3.835 4.452 -0.617 RESID 57 (D): C 178.100 178.100 178.134 -0.034 RESID 57 (D): CA 58.013 58.013 58.075 -0.062 RESID 57 (D): CB 40.070 40.070 41.020 -0.950 RESID 57 (D): H 8.399 8.399 8.757 -0.358 RESID 58 (A): N 120.051 120.051 120.632 -0.581 RESID 58 (A): HA 4.055 4.055 4.129 -0.074 RESID 58 (A): C 170.300 170.300 178.924 -8.624 RESID 58 (A): CA 55.069 55.069 54.641 0.428 RESID 58 (A): CB 17.960 17.960 18.442 -0.482 RESID 58 (A): H 7.311 7.311 8.152 -0.841 RESID 59 (I): N 120.713 120.713 117.465 3.248 RESID 59 (I): HA 3.673 3.673 3.875 -0.202 RESID 59 (I): C 177.900 177.900 177.183 0.717 RESID 59 (I): CA 65.433 65.433 63.968 1.465 RESID 59 (I): CB 38.891 38.891 38.457 0.434 RESID 59 (I): H 7.491 7.491 7.312 0.179 RESID 60 (Y): N 120.054 120.054 120.308 -0.254 RESID 60 (Y): HA 3.616 3.616 3.648 -0.032 RESID 60 (Y): C 178.300 178.300 177.389 0.911 RESID 60 (Y): CA 62.789 62.789 61.545 1.244 RESID 60 (Y): CB 37.908 37.908 37.995 -0.087 RESID 60 (Y): H 8.579 8.579 7.990 0.589 RESID 61 (N): N 118.196 118.196 117.882 0.314 RESID 61 (N): HA 4.069 4.069 3.942 0.127 RESID 61 (N): C 177.400 177.400 177.586 -0.186 RESID 61 (N): CA 56.137 56.137 56.730 -0.593 RESID 61 (N): CB 37.892 37.892 38.078 -0.186 RESID 61 (N): H 8.423 8.423 8.609 -0.186 RESID 62 (N): N 119.601 119.601 117.080 2.521 RESID 62 (N): HA 4.386 4.386 4.402 -0.016 RESID 62 (N): CA 55.792 55.792 55.276 0.516 RESID 62 (N): CB 38.785 38.785 38.298 0.487 RESID 62 (N): H 7.842 7.842 7.362 0.480 RESID 63 (V): N 119.736 119.736 116.411 3.325 RESID 63 (V): HA 3.578 3.578 3.926 -0.348 RESID 63 (V): CA 65.435 65.435 64.167 1.268 RESID 63 (V): CB 31.940 31.940 31.862 0.078 RESID 63 (V): H 8.236 8.236 7.531 0.705 RESID 64 (T): N 106.873 106.873 110.944 -4.071 RESID 64 (T): HA 3.741 3.741 4.953 -1.212 RESID 64 (T): C 176.700 176.700 174.876 1.824 RESID 64 (T): CA 63.553 63.553 60.540 3.013 RESID 64 (T): CB 69.964 69.964 70.710 -0.746 RESID 64 (T): H 7.489 7.489 7.304 0.185 RESID 65 (K): N 117.048 117.048 120.844 -3.796 RESID 65 (K): HA 3.834 3.834 4.501 -0.667 RESID 65 (K): C 176.900 176.900 176.073 0.827 RESID 65 (K): CA 57.080 57.080 54.650 2.430 RESID 65 (K): CB 30.114 30.114 32.666 -2.552 RESID 65 (K): H 7.486 7.486 9.565 -2.079 RESID 66 (G): N 105.864 105.864 106.976 -1.112 RESID 66 (G): C 175.300 175.300 173.828 1.472 RESID 66 (G): CA 45.113 45.113 45.407 -0.294 RESID 66 (G): H 7.916 7.916 8.189 -0.273 RESID 67 (E): N 120.432 120.432 121.587 -1.155 RESID 67 (E): HA 4.199 4.199 4.418 -0.220 RESID 67 (E): C 175.900 175.900 174.845 1.055 RESID 67 (E): CA 56.148 56.148 54.817 1.331 RESID 67 (E): CB 30.096 30.096 30.856 -0.760 RESID 67 (E): H 7.497 7.497 8.151 -0.654 RESID 68 (N): N 119.053 119.053 119.074 -0.021 RESID 68 (N): HA 4.684 4.684 5.131 -0.447 RESID 68 (N): C 174.600 174.600 174.737 -0.137 RESID 68 (N): CA 53.020 53.020 52.783 0.237 RESID 68 (N): CB 37.355 37.355 39.759 -2.404 RESID 68 (N): H 8.575 8.575 8.375 0.200 RESID 69 (G): N 110.097 110.097 113.567 -3.470 RESID 69 (G): C 171.800 171.800 173.924 -2.124 RESID 69 (G): CA 43.903 43.903 44.754 -0.851 RESID 69 (G): H 7.195 7.195 8.943 -1.748 RESID 70 (V): N 121.816 121.816 117.824 3.992 RESID 70 (V): HA 3.542 3.542 4.228 -0.686 RESID 70 (V): C 175.200 175.200 174.984 0.216 RESID 70 (V): CA 62.807 62.807 61.468 1.339 RESID 70 (V): CB 32.625 32.625 30.719 1.906 RESID 70 (V): H 9.166 9.166 8.161 1.005 RESID 71 (S): N 124.469 124.469 121.768 2.701 RESID 71 (S): HA 4.719 4.719 4.718 0.001 RESID 71 (S): C 174.700 174.700 175.712 -1.012 RESID 71 (S): CA 56.645 56.645 57.304 -0.659 RESID 71 (S): CB 65.072 65.072 64.555 0.517 RESID 71 (S): H 8.748 8.748 7.791 0.957 RESID 72 (F): N 123.011 123.011 119.079 3.932 RESID 72 (F): HA 3.637 3.637 4.267 -0.630 RESID 72 (F): C 176.800 176.800 176.948 -0.148 RESID 72 (F): CA 61.722 61.722 60.469 1.253 RESID 72 (F): CB 38.009 38.009 38.265 -0.256 RESID 72 (F): H 9.167 9.167 8.664 0.503 RESID 73 (D): N 116.787 116.787 119.444 -2.657 RESID 73 (D): HA 3.941 3.941 4.348 -0.407 RESID 73 (D): C 178.900 178.900 178.174 0.726 RESID 73 (D): CA 57.564 57.564 56.673 0.891 RESID 73 (D): CB 40.400 40.400 40.876 -0.476 RESID 73 (D): H 8.256 8.256 7.419 0.837 RESID 74 (N): N 119.445 119.445 118.784 0.661 RESID 74 (N): HA 4.452 4.452 4.246 0.206 RESID 74 (N): C 177.600 177.600 177.533 0.067 RESID 74 (N): CA 55.282 55.282 56.383 -1.101 RESID 74 (N): CB 37.071 37.071 38.245 -1.174 RESID 74 (N): H 7.566 7.566 8.251 -0.685 RESID 75 (Y): N 125.730 125.730 121.095 4.635 RESID 75 (Y): HA 3.835 3.835 4.151 -0.316 RESID 75 (Y): C 176.200 176.200 177.463 -1.263 RESID 75 (Y): CA 62.040 62.040 62.135 -0.095 RESID 75 (Y): CB 38.956 38.956 38.382 0.575 RESID 75 (Y): H 8.566 8.566 8.599 -0.033 RESID 76 (V): N 119.563 119.563 118.352 1.211 RESID 76 (V): HA 2.514 2.514 3.442 -0.928 RESID 76 (V): C 177.100 177.100 178.149 -1.049 RESID 76 (V): CA 66.698 66.698 66.174 0.524 RESID 76 (V): CB 31.477 31.477 30.709 0.768 RESID 76 (V): H 8.183 8.183 7.623 0.560 RESID 77 (Q): N 116.604 116.604 117.689 -1.085 RESID 77 (Q): HA 3.666 3.666 3.921 -0.255 RESID 77 (Q): C 177.700 177.700 178.569 -0.869 RESID 77 (Q): CA 58.942 58.942 58.770 0.172 RESID 77 (Q): CB 28.026 28.026 28.490 -0.464 RESID 77 (Q): H 7.252 7.252 8.752 -1.500 RESID 78 (Y): N 119.637 119.637 120.368 -0.731 RESID 78 (Y): HA 4.089 4.089 4.238 -0.149 RESID 78 (Y): C 177.300 177.300 177.085 0.215 RESID 78 (Y): CA 61.104 61.104 60.398 0.706 RESID 78 (Y): CB 38.676 38.676 38.592 0.084 RESID 78 (Y): H 7.546 7.546 7.696 -0.150 RESID 79 (M): N 117.108 117.108 118.619 -1.511 RESID 79 (M): HA 3.733 3.733 3.946 -0.213 RESID 79 (M): C 169.500 169.500 177.632 -8.132 RESID 79 (M): CA 55.881 55.881 56.062 -0.181 RESID 79 (M): CB 31.061 31.061 32.791 -1.730 RESID 79 (M): H 8.167 8.167 8.394 -0.227 RESID 80 (K): N 120.568 120.568 119.036 1.532 RESID 80 (K): HA 3.958 3.958 3.983 -0.025 RESID 80 (K): C 178.100 178.100 177.777 0.323 RESID 80 (K): CA 58.844 58.844 59.680 -0.836 RESID 80 (K): CB 32.027 32.027 31.494 0.533 RESID 80 (K): H 8.287 8.287 8.801 -0.514 RESID 81 (E): N 119.434 119.434 120.301 -0.867 RESID 81 (E): HA 3.987 3.987 4.086 -0.099 RESID 81 (E): C 178.400 178.400 177.411 0.989 RESID 81 (E): CA 58.205 58.205 58.762 -0.557 RESID 81 (E): CB 29.297 29.297 28.968 0.329 RESID 81 (E): H 7.466 7.466 7.907 -0.441 RESID 82 (K): N 119.075 119.075 116.785 2.290 RESID 82 (K): HA 3.944 3.944 4.214 -0.270 RESID 82 (K): CA 56.567 56.567 56.624 -0.057 RESID 82 (K): CB 31.055 31.055 32.565 -1.510 RESID 82 (K): H 7.665 7.665 7.354 0.311 RESID 83 (N): N 118.984 118.984 119.253 -0.269 RESID 83 (N): HA 4.533 4.533 4.472 0.061 RESID 83 (N): C 177.400 177.400 177.454 -0.054 RESID 83 (N): CA 54.286 54.286 56.123 -1.837 RESID 83 (N): CB 39.094 39.094 38.928 0.166 RESID 83 (N): H 7.873 7.873 7.894 -0.021 RESID 84 (D): N 121.016 121.016 119.190 1.826 RESID 84 (D): HA 4.482 4.482 4.452 0.030 RESID 84 (D): CA 54.956 54.956 56.448 -1.492 RESID 84 (D): CB 40.994 40.994 40.290 0.704 RESID 84 (D): H 7.934 7.934 8.523 -0.589 RESID 85 (E): N 120.466 120.466 118.643 1.823 RESID 85 (E): HA 4.107 4.107 4.093 0.014 RESID 85 (E): CA 56.722 56.722 58.369 -1.647 RESID 85 (E): CB 30.231 30.231 29.973 0.258 RESID 85 (E): H 7.866 7.866 7.992 -0.126 RESID 86 (N): N 120.117 120.117 118.618 1.499 RESID 86 (N): HA 4.752 4.752 4.931 -0.179 RESID 86 (N): CA 51.239 51.239 50.408 0.831 RESID 86 (N): CB 38.680 38.680 39.303 -0.623 RESID 86 (N): H 8.025 8.025 7.566 0.459 RESID 87 (P): HA 4.358 4.358 4.589 -0.231 RESID 87 (P): CA 62.726 62.726 62.786 -0.060 RESID 87 (P): CB 31.865 31.865 32.375 -0.510 RESID 88 (S): N 117.728 117.728 119.797 -2.069 RESID 88 (S): CA 56.104 56.104 55.850 0.254 RESID 88 (S): CB 63.529 63.529 63.329 0.200 RESID 88 (S): H 8.127 8.127 8.150 -0.023 RESID 89 (P): HA 4.118 4.118 4.563 -0.445 RESID 89 (P): C 178.100 178.100 177.710 0.390 RESID 89 (P): CA 65.267 65.267 63.579 1.688 RESID 89 (P): CB 31.768 31.768 31.681 0.087 RESID 90 (E): N 118.598 118.598 120.652 -2.054 RESID 90 (E): HA 4.013 4.013 3.999 0.014 RESID 90 (E): C 178.500 178.500 178.402 0.098 RESID 90 (E): CA 59.204 59.204 59.653 -0.449 RESID 90 (E): CB 29.188 29.188 29.206 -0.018 RESID 90 (E): H 8.457 8.457 8.708 -0.251 RESID 91 (Q): N 120.629 120.629 118.321 2.308 RESID 91 (Q): HA 4.060 4.060 4.022 0.038 RESID 91 (Q): C 178.200 178.200 177.784 0.416 RESID 91 (Q): CA 57.928 57.928 58.225 -0.297 RESID 91 (Q): CB 28.938 28.938 28.623 0.315 RESID 91 (Q): H 7.823 7.823 7.663 0.160 RESID 92 (L): N 120.262 120.262 120.973 -0.711 RESID 92 (L): HA 3.701 3.701 4.044 -0.343 RESID 92 (L): C 177.700 177.700 177.885 -0.185 RESID 92 (L): CA 57.184 57.184 57.523 -0.340 RESID 92 (L): CB 41.137 41.137 41.725 -0.588 RESID 92 (L): H 7.962 7.962 7.843 0.119 RESID 93 (N): N 117.378 117.378 116.030 1.348 RESID 93 (N): HA 4.401 4.401 4.579 -0.178 RESID 93 (N): C 177.600 177.600 177.185 0.415 RESID 93 (N): CA 56.630 56.630 55.388 1.242 RESID 93 (N): CB 38.732 38.732 37.883 0.849 RESID 93 (N): H 8.258 8.258 8.044 0.214 RESID 94 (E): N 120.196 120.196 121.672 -1.476 RESID 94 (E): HA 4.032 4.032 4.200 -0.168 RESID 94 (E): C 178.800 178.800 178.393 0.407 RESID 94 (E): CA 59.097 59.097 59.415 -0.318 RESID 94 (E): CB 29.446 29.446 29.751 -0.305 RESID 94 (E): H 7.732 7.732 7.725 0.007 RESID 95 (I): N 120.690 120.690 118.941 1.749 RESID 95 (I): HA 3.746 3.746 3.930 -0.184 RESID 95 (I): C 178.500 178.500 178.238 0.262 RESID 95 (I): CA 64.361 64.361 63.139 1.222 RESID 95 (I): CB 38.351 38.351 36.893 1.458 RESID 95 (I): H 7.655 7.655 8.596 -0.941 RESID 96 (F): N 119.593 119.593 118.100 1.493 RESID 96 (F): HA 4.208 4.208 4.110 0.098 RESID 96 (F): C 177.500 177.500 177.828 -0.328 RESID 96 (F): CA 58.841 58.841 60.752 -1.911 RESID 96 (F): CB 37.592 37.592 38.297 -0.705 RESID 96 (F): H 8.372 8.372 8.051 0.321 RESID 97 (S): N 113.979 113.979 113.489 0.490 RESID 97 (S): HA 4.131 4.131 4.447 -0.316 RESID 97 (S): C 175.900 175.900 175.410 0.490 RESID 97 (S): CA 61.348 61.348 60.361 0.987 RESID 97 (S): CB 63.133 63.133 62.685 0.448 RESID 97 (S): H 8.066 8.066 7.985 0.081 RESID 98 (T): N 114.590 114.590 116.742 -2.152 RESID 98 (T): HA 4.218 4.218 4.219 -0.001 RESID 98 (T): C 176.000 176.000 176.030 -0.030 RESID 98 (T): CA 64.178 64.178 64.835 -0.657 RESID 98 (T): CB 69.359 69.359 69.766 -0.407 RESID 98 (T): H 7.558 7.558 7.658 -0.100 RESID 99 (I): N 119.971 119.971 117.877 2.094 RESID 99 (I): HA 4.022 4.022 4.165 -0.143 RESID 99 (I): C 176.200 176.200 177.267 -1.067 RESID 99 (I): CA 62.832 62.832 63.253 -0.421 RESID 99 (I): CB 38.723 38.723 37.520 1.203 RESID 99 (I): H 7.710 7.710 8.212 -0.502 RESID 100 (A): N 124.270 124.270 122.820 1.450 RESID 100 (A): HA 4.118 4.118 3.974 0.144 RESID 100 (A): CA 52.661 52.661 52.220 0.441 RESID 100 (A): CB 18.923 18.923 17.963 0.960 RESID 100 (A): H 8.022 8.022 7.431 0.591 RESID 101 (A): N 121.274 121.274 121.104 0.170 RESID 101 (A): HA 4.109 4.109 4.036 0.073 RESID 101 (A): CA 53.408 53.408 53.345 0.063 RESID 101 (A): CB 18.232 18.232 17.856 0.376 RESID 101 (A): H 7.453 7.453 7.463 -0.010 RESID 102 (G): N 108.895 108.895 111.557 -2.662 RESID 102 (G): C 174.400 174.400 174.583 -0.183 RESID 102 (G): CA 45.494 45.494 45.138 0.356 RESID 102 (G): H 8.505 8.505 8.717 -0.212 RESID 103 (K): N 120.273 120.273 120.058 0.215 RESID 103 (K): HA 4.492 4.492 4.745 -0.253 RESID 103 (K): C 176.400 176.400 175.190 1.210 RESID 103 (K): CA 55.928 55.928 54.767 1.161 RESID 103 (K): CB 33.927 33.927 34.996 -1.069 RESID 103 (K): H 7.840 7.840 7.855 -0.015 RESID 104 (D): N 120.706 120.706 118.694 2.012 RESID 104 (D): HA 4.499 4.499 4.542 -0.043 RESID 104 (D): C 175.300 175.300 175.267 0.033 RESID 104 (D): CA 54.989 54.989 55.141 -0.152 RESID 104 (D): CB 41.292 41.292 42.761 -1.469 RESID 104 (D): H 8.533 8.533 8.770 -0.237 RESID 105 (S): N 111.957 111.957 115.801 -3.844 RESID 105 (S): HA 4.798 4.798 4.904 -0.106 RESID 105 (S): C 174.400 174.400 173.680 0.720 RESID 105 (S): CA 57.085 57.085 58.413 -1.328 RESID 105 (S): CB 64.825 64.825 63.883 0.941 RESID 105 (S): H 7.593 7.593 8.021 -0.428 RESID 106 (I): N 117.998 117.998 126.272 -8.274 RESID 106 (I): HA 4.881 4.881 4.555 0.326 RESID 106 (I): CA 58.828 58.828 59.606 -0.778 RESID 106 (I): CB 41.368 41.368 40.970 0.398 RESID 106 (I): H 8.603 8.603 9.326 -0.723 RESID 107 (T): HA 4.861 4.861 4.803 0.058 RESID 107 (T): CA 59.889 59.889 59.900 -0.011 RESID 107 (T): CB 72.297 72.297 72.109 0.188 RESID 108 (E): N 122.308 122.308 122.164 0.144 RESID 108 (E): HA 3.977 3.977 3.947 0.030 RESID 108 (E): CA 60.890 60.890 60.897 -0.007 RESID 108 (E): CB 29.526 29.526 29.024 0.502 RESID 108 (E): H 9.466 9.466 9.226 0.240 RESID 109 (T): N 115.054 115.054 110.247 4.807 RESID 109 (T): HA 3.996 3.996 4.143 -0.147 RESID 109 (T): CA 66.447 66.447 64.591 1.856 RESID 109 (T): CB 68.440 68.440 68.552 -0.112 RESID 109 (T): H 8.056 8.056 8.134 -0.078 RESID 110 (D): N 122.782 122.782 120.087 2.695 RESID 110 (D): HA 4.239 4.239 4.587 -0.348 RESID 110 (D): CA 57.660 57.660 56.336 1.324 RESID 110 (D): CB 41.009 41.009 41.361 -0.352 RESID 110 (D): H 7.724 7.724 7.814 -0.090 RESID 111 (M): N 118.815 118.815 118.808 0.007 RESID 111 (M): HA 3.697 3.697 4.161 -0.464 RESID 111 (M): CA 60.349 60.349 59.011 1.338 RESID 111 (M): CB 34.330 34.330 33.105 1.225 RESID 111 (M): H 7.838 7.838 7.754 0.084 RESID 112 (Q): N 119.936 119.936 118.159 1.777 RESID 112 (Q): HA 4.003 4.003 4.010 -0.007 RESID 112 (Q): CA 58.941 58.941 58.937 0.004 RESID 112 (Q): CB 28.308 28.308 28.237 0.071 RESID 112 (Q): H 8.306 8.306 8.423 -0.117 RESID 113 (K): N 122.060 122.060 117.761 4.299 RESID 113 (K): HA 3.978 3.978 4.059 -0.081 RESID 113 (K): CA 58.991 58.991 58.080 0.911 RESID 113 (K): CB 32.169 32.169 31.984 0.185 RESID 113 (K): H 8.372 8.372 8.069 0.303 RESID 114 (A): N 119.673 119.673 118.855 0.818 RESID 114 (A): HA 4.253 4.253 4.300 -0.047 RESID 114 (A): C 177.400 177.400 177.995 -0.595 RESID 114 (A): CA 52.116 52.116 51.839 0.277 RESID 114 (A): CB 19.202 19.202 18.431 0.771 RESID 114 (A): H 7.403 7.403 7.310 0.093 RESID 115 (G): N 131.200 131.200 107.618 23.582 RESID 115 (G): C 175.300 175.300 174.692 0.608 RESID 115 (G): CA 45.484 45.484 45.732 -0.248 RESID 115 (G): H 7.735 7.735 7.551 0.184 RESID 116 (M): N 118.811 118.811 118.834 -0.023 RESID 116 (M): HA 4.225 4.225 4.588 -0.363 RESID 116 (M): C 175.600 175.600 176.439 -0.839 RESID 116 (M): CA 56.950 56.950 54.075 2.875 RESID 116 (M): CB 33.851 33.851 33.609 0.242 RESID 116 (M): H 7.489 7.489 7.519 -0.030 RESID 117 (S): N 118.393 118.393 118.905 -0.512 RESID 117 (S): HA 4.374 4.374 4.316 0.058 RESID 117 (S): C 174.800 174.800 175.217 -0.417 RESID 117 (S): CA 56.930 56.930 59.200 -2.270 RESID 117 (S): CB 65.623 65.623 62.762 2.861 RESID 117 (S): H 8.537 8.537 8.593 -0.056 RESID 118 (A): N 124.185 124.185 130.294 -6.109 RESID 118 (A): HA 3.946 3.946 3.977 -0.031 RESID 118 (A): C 170.200 170.200 179.075 -8.875 RESID 118 (A): CA 55.627 55.627 55.596 0.031 RESID 118 (A): CB 17.964 17.964 18.268 -0.304 RESID 118 (A): H 8.824 8.824 8.723 0.101 RESID 119 (E): N 117.484 117.484 116.996 0.488 RESID 119 (E): HA 3.954 3.954 4.108 -0.154 RESID 119 (E): C 169.700 169.700 178.622 -8.922 RESID 119 (E): CA 60.016 60.016 59.048 0.968 RESID 119 (E): CB 28.990 28.990 28.276 0.714 RESID 119 (E): H 8.747 8.747 8.930 -0.183 RESID 120 (Q): N 121.575 121.575 118.789 2.786 RESID 120 (Q): HA 3.932 3.932 4.292 -0.360 RESID 120 (Q): C 177.900 177.900 178.493 -0.593 RESID 120 (Q): CA 59.022 59.022 57.699 1.323 RESID 120 (Q): CB 28.870 28.870 29.338 -0.468 RESID 120 (Q): H 7.716 7.716 7.615 0.101 RESID 121 (I): N 120.829 120.829 121.601 -0.772 RESID 121 (I): HA 3.511 3.511 3.717 -0.206 RESID 121 (I): CA 65.948 65.948 65.524 0.424 RESID 121 (I): CB 38.026 38.026 37.854 0.172 RESID 121 (I): H 8.282 8.282 8.440 -0.158 RESID 122 (E): N 119.183 119.183 118.849 0.334 RESID 122 (E): HA 3.760 3.760 4.011 -0.251 RESID 122 (E): C 178.900 178.900 178.115 0.785 RESID 122 (E): CA 59.188 59.188 58.750 0.438 RESID 122 (E): CB 28.963 28.963 29.229 -0.266 RESID 122 (E): H 8.192 8.192 8.246 -0.054 RESID 123 (Y): N 120.766 120.766 119.558 1.208 RESID 123 (Y): HA 4.010 4.010 4.289 -0.279 RESID 123 (Y): C 177.700 177.700 177.313 0.387 RESID 123 (Y): CA 61.797 61.797 61.061 0.736 RESID 123 (Y): CB 37.919 37.919 38.898 -0.979 RESID 123 (Y): H 7.637 7.637 7.610 0.027 RESID 124 (V): N 122.269 122.269 119.639 2.630 RESID 124 (V): HA 3.139 3.139 3.346 -0.207 RESID 124 (V): C 170.900 170.900 178.150 -7.250 RESID 124 (V): CA 67.172 67.172 66.539 0.633 RESID 124 (V): CB 31.308 31.308 30.861 0.447 RESID 124 (V): H 7.976 7.976 8.257 -0.281 RESID 125 (K): N 117.140 117.140 116.529 0.611 RESID 125 (K): HA 3.189 3.189 3.893 -0.704 RESID 125 (K): CA 58.878 58.878 58.605 0.273 RESID 125 (K): CB 32.179 32.179 32.057 0.122 RESID 125 (K): H 7.967 7.967 7.985 -0.018 RESID 126 (A): N 118.076 118.076 119.523 -1.447 RESID 126 (A): HA 4.174 4.174 4.340 -0.166 RESID 126 (A): C 178.500 178.500 177.814 0.686 RESID 126 (A): CA 52.910 52.910 53.440 -0.530 RESID 126 (A): CB 19.425 19.425 19.602 -0.176 RESID 126 (A): H 7.386 7.386 7.431 -0.045 RESID 127 (N): N 114.608 114.608 116.848 -2.240 RESID 127 (N): HA 4.647 4.647 4.607 0.040 RESID 127 (N): C 173.900 173.900 176.091 -2.191 RESID 127 (N): CA 54.749 54.749 53.984 0.765 RESID 127 (N): CB 41.696 41.696 39.957 1.739 RESID 127 (N): H 7.276 7.276 7.849 -0.573 RESID 128 (L): N 122.909 122.909 122.476 0.433 RESID 128 (L): HA 4.529 4.529 4.665 -0.136 RESID 128 (L): CA 53.867 53.867 52.716 1.151 RESID 128 (L): CB 41.539 41.539 41.102 0.437 RESID 128 (L): H 7.985 7.985 8.050 -0.065 RESID 129 (P): HA 4.448 4.448 4.355 0.093 RESID 129 (P): C 177.500 177.500 176.932 0.568 RESID 129 (P): CA 62.193 62.193 63.751 -1.558 RESID 129 (P): CB 32.142 32.142 31.141 1.001 RESID 130 (Q): N 122.257 122.257 123.977 -1.720 RESID 130 (Q): HA 4.110 4.110 4.057 0.053 RESID 130 (Q): CA 56.201 56.201 58.067 -1.866 RESID 130 (Q): CB 30.013 30.013 29.416 0.597 RESID 130 (Q): H 8.493 8.493 8.351 0.142 RESID 131 (K): N 125.905 125.905 120.206 5.699 RESID 131 (K): HA 4.181 4.181 4.400 -0.219 RESID 131 (K): C 176.400 176.400 175.166 1.234 RESID 131 (K): CA 56.137 56.137 55.683 0.454 RESID 131 (K): CB 35.078 35.078 32.307 2.771 RESID 131 (K): H 8.180 8.180 7.770 0.410 RESID 132 (G): N 123.073 123.073 110.608 12.465 RESID 132 (G): H 8.071 8.071 8.238 -0.167 RESID 133 (D): CA 54.013 54.013 54.799 -0.786 RESID 133 (D): CB 40.622 40.622 41.190 -0.568 RESID 134 (G): N 108.689 108.689 108.775 -0.086 RESID 134 (G): CA 45.194 45.194 45.282 -0.088 RESID 134 (G): H 7.729 7.729 8.290 -0.561 RESID 135 (Y): HA 4.723 4.723 5.375 -0.652 RESID 135 (Y): C 175.300 175.300 174.548 0.752 RESID 135 (Y): CA 58.138 58.138 56.444 1.694 RESID 135 (Y): CB 40.943 40.943 40.964 -0.021 RESID 136 (D): N 122.768 122.768 125.345 -2.577 RESID 136 (D): HA 4.547 4.547 5.061 -0.514 RESID 136 (D): C 175.100 175.100 177.585 -2.485 RESID 136 (D): CA 52.882 52.882 52.491 0.391 RESID 136 (D): CB 41.308 41.308 41.014 0.294 RESID 136 (D): H 8.737 8.737 8.570 0.167 RESID 137 (Y): N 124.052 124.052 125.259 -1.207 RESID 137 (Y): HA 4.218 4.218 4.588 -0.370 RESID 137 (Y): C 176.000 176.000 175.650 0.350 RESID 137 (Y): CA 58.786 58.786 59.514 -0.729 RESID 137 (Y): CB 38.481 38.481 38.182 0.299 RESID 137 (Y): H 7.526 7.526 8.245 -0.719 RESID 138 (A): N 124.484 124.484 121.164 3.320 RESID 138 (A): HA 3.867 3.867 4.202 -0.335 RESID 138 (A): CA 54.520 54.520 51.578 2.942 RESID 138 (A): CB 18.142 18.142 17.181 0.961 RESID 138 (A): H 7.839 7.839 7.866 -0.027 RESID 139 (A): N 119.418 119.418 122.413 -2.995 RESID 139 (A): HA 4.070 4.070 4.145 -0.075 RESID 139 (A): CA 53.304 53.304 54.962 -1.658 RESID 139 (A): CB 18.856 18.856 18.537 0.319 RESID 139 (A): H 7.632 7.632 7.783 -0.151 RESID 140 (W): N 119.411 119.411 118.676 0.735 RESID 140 (W): HA 4.443 4.443 4.401 0.042 RESID 140 (W): C 169.900 169.900 177.345 -7.445 RESID 140 (W): CA 58.403 58.403 60.953 -2.550 RESID 140 (W): CB 30.053 30.053 29.617 0.436 RESID 140 (W): H 7.618 7.618 7.859 -0.241 RESID 141 (V): N 119.003 119.003 114.147 4.856 RESID 141 (V): HA 3.788 3.788 3.787 0.001 RESID 141 (V): C 177.600 177.600 176.783 0.817 RESID 141 (V): CA 62.843 62.843 63.992 -1.149 RESID 141 (V): CB 32.438 32.438 32.323 0.115 RESID 141 (V): H 7.715 7.715 7.263 0.452 RESID 142 (K): N 123.396 123.396 117.926 5.470 RESID 142 (K): HA 4.183 4.183 4.394 -0.211 RESID 142 (K): CA 56.610 56.610 56.465 0.145 RESID 142 (K): CB 32.952 32.952 33.438 -0.486 RESID 142 (K): H 7.655 7.655 7.958 -0.303 RESID 143 (T): N 114.838 114.838 116.172 -1.334 RESID 143 (T): HA 4.262 4.262 4.474 -0.212 RESID 143 (T): CA 61.601 61.601 61.918 -0.317 RESID 143 (T): CB 69.843 69.843 69.932 -0.089 RESID 143 (T): H 7.904 7.904 7.651 0.253 N HA C CA CB H RESID 3 (S): 0.851 ----- -0.069 -3.965 0.437 -0.294 RESID 4 (S): -6.301 -0.225 -0.023 0.688 -0.532 -0.222 RESID 5 (G): 1.335 ----- 1.476 -0.822 ----- -0.009 RESID 6 (V): -0.885 0.198 ----- -0.127 -0.409 0.045 RESID 7 (T): -1.721 -0.115 ----- 0.636 0.508 -0.067 RESID 8 (A): -5.629 -0.111 ----- 0.538 -0.633 -0.098 RESID 9 (E): -0.345 -0.038 -9.293 0.763 -0.555 0.704 RESID 10 (Q): 2.580 -0.547 -1.167 -0.292 -0.003 0.027 RESID 11 (M): 0.979 -0.252 0.803 0.167 -0.928 0.315 RESID 12 (Q): 2.425 -0.220 0.864 0.887 -1.721 -0.185 RESID 13 (E): 0.439 -0.204 -7.954 0.958 -1.114 -0.542 RESID 14 (F): -1.533 0.689 0.963 -3.000 -0.909 0.204 RESID 15 (K): 2.796 0.391 -1.098 0.158 0.266 1.036 RESID 16 (Q): 0.113 -0.077 -8.757 1.622 -0.244 0.117 RESID 17 (S): -1.522 0.079 -1.617 -0.571 -0.634 -0.042 RESID 18 (F): 5.697 -1.081 0.794 2.726 0.954 0.206 RESID 19 (D): -5.174 0.520 2.008 1.452 -0.705 1.362 RESID 20 (A): 0.572 -0.111 -9.052 0.420 -0.794 -0.190 RESID 21 (F): -1.858 -0.256 -0.804 -0.612 -1.199 -0.049 RESID 22 (D): 2.314 -0.531 1.472 -1.093 -3.149 -1.160 RESID 23 (G): 0.101 ----- 0.111 2.738 ----- -0.757 RESID 24 (N): -6.366 -0.184 1.165 -0.985 -1.896 -0.689 RESID 25 (H): -0.558 -0.278 -0.145 0.124 -2.854 -0.679 RESID 26 (D): -1.716 0.141 ----- -1.343 2.155 -0.619 RESID 27 (G): 5.727 ----- -0.055 0.717 ----- 1.854 RESID 28 (I): -0.814 0.353 1.656 -1.456 0.411 0.100 RESID 29 (L): 3.314 0.174 1.067 -0.671 -5.306 0.308 RESID 30 (D): 0.543 0.177 -1.905 -1.406 -2.973 -0.115 RESID 31 (K): -7.510 -0.219 -8.424 1.345 0.688 -0.402 RESID 32 (L): 2.211 0.226 -1.362 -0.644 -0.303 -0.345 RESID 33 (E): 4.489 -0.011 ----- 0.907 2.012 0.930 RESID 34 (F): -2.870 -0.153 -0.984 -0.009 -2.221 0.786 RESID 35 (R): 1.963 -0.848 0.163 -0.301 0.064 -1.077 RESID 36 (S): -1.107 -0.172 ----- 0.471 -0.219 0.012 RESID 37 (C): 3.293 -1.165 ----- -2.107 -0.092 -0.719 RESID 38 (L): -1.276 -0.176 -8.607 0.709 -0.009 -0.122 RESID 39 (S): -1.933 -0.453 0.803 -0.116 -0.451 -0.286 RESID 40 (S): 0.836 -0.035 0.055 0.652 -0.143 -0.258 RESID 41 (M): -1.984 -0.019 -0.103 0.728 0.979 -0.439 RESID 42 (G): 0.968 ----- 1.103 0.684 ----- -0.110 RESID 43 (L): -1.191 -0.608 -0.727 0.107 -0.362 -0.404 RESID 44 (I): -3.658 -0.213 0.072 -0.855 1.418 -0.619 RESID 45 (D): -2.628 -0.359 -0.083 1.036 -3.979 -0.020 RESID 46 (I): 4.448 -0.498 -0.541 0.287 2.317 -0.381 RESID 47 (D): -0.573 0.264 -0.609 -3.402 0.246 0.496 RESID 48 (F): 2.723 -0.106 1.225 0.740 0.641 0.251 RESID 49 (T): -5.396 -0.100 1.006 -0.994 1.143 -0.103 RESID 50 (G): -4.797 ----- ----- -0.057 ----- -0.515 RESID 51 (G): 0.201 ----- ----- 0.787 ----- -0.626 RESID 52 (E): 3.594 -0.138 -1.776 -1.559 -0.211 -0.147 RESID 53 (D): 5.833 -0.179 -1.165 0.086 0.818 0.300 RESID 54 (A): 1.578 0.089 -8.884 -0.167 0.173 -0.548 RESID 55 (Q): 1.715 -0.030 0.987 0.207 -0.537 -0.282 RESID 56 (Y): 0.533 -0.197 -0.159 0.549 -1.982 0.311 RESID 57 (D): -1.232 -0.617 -0.034 -0.062 -0.950 -0.358 RESID 58 (A): -0.581 -0.074 -8.624 0.428 -0.482 -0.841 RESID 59 (I): 3.248 -0.202 0.717 1.465 0.434 0.179 RESID 60 (Y): -0.254 -0.032 0.911 1.244 -0.087 0.589 RESID 61 (N): 0.314 0.127 -0.186 -0.593 -0.186 -0.186 RESID 62 (N): 2.521 -0.016 ----- 0.516 0.487 0.480 RESID 63 (V): 3.325 -0.348 ----- 1.268 0.078 0.705 RESID 64 (T): -4.071 -1.212 1.824 3.013 -0.746 0.185 RESID 65 (K): -3.796 -0.667 0.827 2.430 -2.552 -2.079 RESID 66 (G): -1.112 ----- 1.472 -0.294 ----- -0.273 RESID 67 (E): -1.155 -0.220 1.055 1.331 -0.760 -0.654 RESID 68 (N): -0.021 -0.447 -0.137 0.237 -2.404 0.200 RESID 69 (G): -3.470 ----- -2.124 -0.851 ----- -1.748 RESID 70 (V): 3.992 -0.686 0.216 1.339 1.906 1.005 RESID 71 (S): 2.701 0.001 -1.012 -0.659 0.517 0.957 RESID 72 (F): 3.932 -0.630 -0.148 1.253 -0.256 0.503 RESID 73 (D): -2.657 -0.407 0.726 0.891 -0.476 0.837 RESID 74 (N): 0.661 0.206 0.067 -1.101 -1.174 -0.685 RESID 75 (Y): 4.635 -0.316 -1.263 -0.095 0.575 -0.033 RESID 76 (V): 1.211 -0.928 -1.049 0.524 0.768 0.560 RESID 77 (Q): -1.085 -0.255 -0.869 0.172 -0.464 -1.500 RESID 78 (Y): -0.731 -0.149 0.215 0.706 0.084 -0.150 RESID 79 (M): -1.511 -0.213 -8.132 -0.181 -1.730 -0.227 RESID 80 (K): 1.532 -0.025 0.323 -0.836 0.533 -0.514 RESID 81 (E): -0.867 -0.099 0.989 -0.557 0.329 -0.441 RESID 82 (K): 2.290 -0.270 ----- -0.057 -1.510 0.311 RESID 83 (N): -0.269 0.061 -0.054 -1.837 0.166 -0.021 RESID 84 (D): 1.826 0.030 ----- -1.492 0.704 -0.589 RESID 85 (E): 1.823 0.014 ----- -1.647 0.258 -0.126 RESID 86 (N): 1.499 -0.179 ----- 0.831 -0.623 0.459 RESID 87 (P): ----- -0.231 ----- -0.060 -0.510 ----- RESID 88 (S): -2.069 ----- ----- 0.254 0.200 -0.023 RESID 89 (P): ----- -0.445 0.390 1.688 0.087 ----- RESID 90 (E): -2.054 0.014 0.098 -0.449 -0.018 -0.251 RESID 91 (Q): 2.308 0.038 0.416 -0.297 0.315 0.160 RESID 92 (L): -0.711 -0.343 -0.185 -0.340 -0.588 0.119 RESID 93 (N): 1.348 -0.178 0.415 1.242 0.849 0.214 RESID 94 (E): -1.476 -0.168 0.407 -0.318 -0.305 0.007 RESID 95 (I): 1.749 -0.184 0.262 1.222 1.458 -0.941 RESID 96 (F): 1.493 0.098 -0.328 -1.911 -0.705 0.321 RESID 97 (S): 0.490 -0.316 0.490 0.987 0.448 0.081 RESID 98 (T): -2.152 -0.001 -0.030 -0.657 -0.407 -0.100 RESID 99 (I): 2.094 -0.143 -1.067 -0.421 1.203 -0.502 RESID 100 (A): 1.450 0.144 ----- 0.441 0.960 0.591 RESID 101 (A): 0.170 0.073 ----- 0.063 0.376 -0.010 RESID 102 (G): -2.662 ----- -0.183 0.356 ----- -0.212 RESID 103 (K): 0.215 -0.253 1.210 1.161 -1.069 -0.015 RESID 104 (D): 2.012 -0.043 0.033 -0.152 -1.469 -0.237 RESID 105 (S): -3.844 -0.106 0.720 -1.328 0.941 -0.428 RESID 106 (I): -8.274 0.326 ----- -0.778 0.398 -0.723 RESID 107 (T): ----- 0.058 ----- -0.011 0.188 ----- RESID 108 (E): 0.144 0.030 ----- -0.007 0.502 0.240 RESID 109 (T): 4.807 -0.147 ----- 1.856 -0.112 -0.078 RESID 110 (D): 2.695 -0.348 ----- 1.324 -0.352 -0.090 RESID 111 (M): 0.007 -0.464 ----- 1.338 1.225 0.084 RESID 112 (Q): 1.777 -0.007 ----- 0.004 0.071 -0.117 RESID 113 (K): 4.299 -0.081 ----- 0.911 0.185 0.303 RESID 114 (A): 0.818 -0.047 -0.595 0.277 0.771 0.093 RESID 115 (G): 23.582 ----- 0.608 -0.248 ----- 0.184 RESID 116 (M): -0.023 -0.363 -0.839 2.875 0.242 -0.030 RESID 117 (S): -0.512 0.058 -0.417 -2.270 2.861 -0.056 RESID 118 (A): -6.109 -0.031 -8.875 0.031 -0.304 0.101 RESID 119 (E): 0.488 -0.154 -8.922 0.968 0.714 -0.183 RESID 120 (Q): 2.786 -0.360 -0.593 1.323 -0.468 0.101 RESID 121 (I): -0.772 -0.206 ----- 0.424 0.172 -0.158 RESID 122 (E): 0.334 -0.251 0.785 0.438 -0.266 -0.054 RESID 123 (Y): 1.208 -0.279 0.387 0.736 -0.979 0.027 RESID 124 (V): 2.630 -0.207 -7.250 0.633 0.447 -0.281 RESID 125 (K): 0.611 -0.704 ----- 0.273 0.122 -0.018 RESID 126 (A): -1.447 -0.166 0.686 -0.530 -0.176 -0.045 RESID 127 (N): -2.240 0.040 -2.191 0.765 1.739 -0.573 RESID 128 (L): 0.433 -0.136 ----- 1.151 0.437 -0.065 RESID 129 (P): ----- 0.093 0.568 -1.558 1.001 ----- RESID 130 (Q): -1.720 0.053 ----- -1.866 0.597 0.142 RESID 131 (K): 5.699 -0.219 1.234 0.454 2.771 0.410 RESID 132 (G): 12.465 ----- ----- ----- ----- -0.167 RESID 133 (D): ----- ----- ----- -0.786 -0.568 ----- RESID 134 (G): -0.086 ----- ----- -0.088 ----- -0.561 RESID 135 (Y): ----- -0.652 0.752 1.694 -0.021 ----- RESID 136 (D): -2.577 -0.514 -2.485 0.391 0.294 0.167 RESID 137 (Y): -1.207 -0.370 0.350 -0.729 0.299 -0.719 RESID 138 (A): 3.320 -0.335 ----- 2.942 0.961 -0.027 RESID 139 (A): -2.995 -0.075 ----- -1.658 0.319 -0.151 RESID 140 (W): 0.735 0.042 -7.445 -2.550 0.436 -0.241 RESID 141 (V): 4.856 0.001 0.817 -1.149 0.115 0.452 RESID 142 (K): 5.470 -0.211 ----- 0.145 -0.486 -0.303 RESID 143 (T): -1.334 -0.212 ----- -0.317 -0.089 0.253 DATA CS_STAT_INFO N RMS: 3.624 ppm Count: 135 Average Difference: -0.413 +/- 3.614 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 145 Average Difference: 0.142 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 3.169 ppm Count: 104 Average Difference: 0.939 +/- 3.042 ppm DATA CS_STAT_INFO CA RMS: 1.194 ppm Count: 141 Average Difference: -0.083 +/- 1.196 ppm DATA CS_STAT_INFO CB RMS: 1.190 ppm Count: 129 Average Difference: 0.113 +/- 1.190 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 135 Average Difference: 0.078 +/- 0.533 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 174.780 4.120 RESID 2 (S): CA 57.200 57.200 59.302 -2.102 RESID 3 (S): N 121.400 121.400 116.245 5.155 RESID 3 (S): C 174.700 174.700 173.184 1.516 RESID 3 (S): CA 54.500 54.500 57.057 -2.557 RESID 3 (S): CB 63.800 63.800 65.809 -2.009 RESID 3 (S): H 7.600 7.600 7.660 -0.060 RESID 4 (S): N 118.232 118.232 117.493 0.739 RESID 4 (S): HA 4.352 4.352 4.404 -0.052 RESID 4 (S): C 175.000 175.000 174.559 0.441 RESID 4 (S): CA 58.739 58.739 59.164 -0.425 RESID 4 (S): CB 63.735 63.735 63.155 0.580 RESID 4 (S): H 8.245 8.245 8.655 -0.410 RESID 5 (G): N 111.015 111.015 113.142 -2.127 RESID 5 (G): C 175.900 175.900 172.732 3.168 RESID 5 (G): CA 45.178 45.178 44.883 0.295 RESID 5 (G): H 8.282 8.282 8.520 -0.238 RESID 6 (V): N 119.582 119.582 122.746 -3.164 RESID 6 (V): HA 4.336 4.336 4.252 0.084 RESID 6 (V): CA 61.360 61.360 61.833 -0.473 RESID 6 (V): CB 33.324 33.324 31.965 1.359 RESID 6 (V): H 7.829 7.829 7.771 0.058 RESID 7 (T): N 118.152 118.152 120.842 -2.690 RESID 7 (T): HA 4.319 4.319 4.570 -0.251 RESID 7 (T): CA 61.162 61.162 59.271 1.891 RESID 7 (T): CB 71.098 71.098 71.521 -0.423 RESID 7 (T): H 8.366 8.366 8.110 0.256 RESID 8 (A): N 124.443 124.443 123.953 0.490 RESID 8 (A): HA 4.013 4.013 4.249 -0.236 RESID 8 (A): CA 55.321 55.321 55.524 -0.203 RESID 8 (A): CB 17.954 17.954 18.841 -0.887 RESID 8 (A): H 8.796 8.796 8.725 0.071 RESID 9 (E): N 118.606 118.606 117.916 0.690 RESID 9 (E): HA 3.922 3.922 3.981 -0.059 RESID 9 (E): C 169.300 169.300 178.998 -9.698 RESID 9 (E): CA 60.093 60.093 59.789 0.304 RESID 9 (E): CB 28.933 28.933 29.020 -0.087 RESID 9 (E): H 8.646 8.646 8.674 -0.028 RESID 10 (Q): N 121.225 121.225 118.894 2.331 RESID 10 (Q): HA 3.693 3.693 4.251 -0.558 RESID 10 (Q): C 177.800 177.800 178.588 -0.788 RESID 10 (Q): CA 58.328 58.328 58.943 -0.615 RESID 10 (Q): CB 28.672 28.672 28.348 0.325 RESID 10 (Q): H 7.685 7.685 8.306 -0.621 RESID 11 (M): N 118.608 118.608 117.118 1.490 RESID 11 (M): HA 4.312 4.312 4.796 -0.484 RESID 11 (M): C 178.800 178.800 178.107 0.693 RESID 11 (M): CA 57.764 57.764 57.812 -0.048 RESID 11 (M): CB 30.911 30.911 31.782 -0.871 RESID 11 (M): H 8.346 8.346 8.132 0.214 RESID 12 (Q): N 118.886 118.886 118.100 0.786 RESID 12 (Q): HA 4.054 4.054 4.185 -0.131 RESID 12 (Q): C 178.500 178.500 178.177 0.323 RESID 12 (Q): CA 58.776 58.776 58.176 0.600 RESID 12 (Q): CB 28.168 28.168 29.570 -1.402 RESID 12 (Q): H 7.737 7.737 7.967 -0.230 RESID 13 (E): N 121.503 121.503 120.280 1.223 RESID 13 (E): HA 4.057 4.057 4.199 -0.142 RESID 13 (E): C 170.100 170.100 178.916 -8.816 RESID 13 (E): CA 59.477 59.477 58.349 1.128 RESID 13 (E): CB 29.118 29.118 29.539 -0.421 RESID 13 (E): H 7.614 7.614 8.241 -0.627 RESID 14 (F): N 119.656 119.656 120.686 -1.030 RESID 14 (F): HA 5.120 5.120 4.784 0.336 RESID 14 (F): C 178.400 178.400 178.132 0.268 RESID 14 (F): CA 57.878 57.878 60.205 -2.327 RESID 14 (F): CB 37.830 37.830 39.203 -1.373 RESID 14 (F): H 8.661 8.661 9.017 -0.356 RESID 15 (K): N 121.752 121.752 119.972 1.780 RESID 15 (K): HA 4.030 4.030 2.514 1.516 RESID 15 (K): C 177.600 177.600 177.606 -0.006 RESID 15 (K): CA 59.095 59.095 58.502 0.593 RESID 15 (K): CB 32.008 32.008 31.166 0.842 RESID 15 (K): H 8.620 8.620 7.540 1.080 RESID 16 (Q): N 117.648 117.648 117.956 -0.308 RESID 16 (Q): HA 4.132 4.132 3.918 0.214 RESID 16 (Q): C 169.500 169.500 178.061 -8.561 RESID 16 (Q): CA 59.172 59.172 58.804 0.368 RESID 16 (Q): CB 28.548 28.548 27.941 0.607 RESID 16 (Q): H 7.994 7.994 7.282 0.712 RESID 17 (S): N 115.990 115.990 116.777 -0.787 RESID 17 (S): HA 4.353 4.353 4.281 0.072 RESID 17 (S): C 175.100 175.100 176.998 -1.898 RESID 17 (S): CA 61.404 61.404 61.315 0.089 RESID 17 (S): CB 62.851 62.851 62.849 0.002 RESID 17 (S): H 8.238 8.238 8.447 -0.209 RESID 18 (F): N 124.236 124.236 119.060 5.176 RESID 18 (F): HA 3.626 3.626 4.803 -1.177 RESID 18 (F): C 177.400 177.400 177.510 -0.110 RESID 18 (F): CA 62.408 62.408 58.321 4.087 RESID 18 (F): CB 40.164 40.164 38.430 1.734 RESID 18 (F): H 8.605 8.605 7.819 0.786 RESID 19 (D): N 116.393 116.393 123.264 -6.871 RESID 19 (D): HA 4.297 4.297 4.334 -0.037 RESID 19 (D): C 178.900 178.900 177.654 1.246 RESID 19 (D): CA 57.151 57.151 56.880 0.271 RESID 19 (D): CB 40.100 40.100 40.637 -0.537 RESID 19 (D): H 8.539 8.539 7.813 0.726 RESID 20 (A): N 121.291 121.291 119.967 1.324 RESID 20 (A): HA 3.865 3.865 3.963 -0.098 RESID 20 (A): C 169.300 169.300 178.951 -9.651 RESID 20 (A): CA 54.443 54.443 54.078 0.365 RESID 20 (A): CB 17.830 17.830 18.561 -0.731 RESID 20 (A): H 7.600 7.600 7.825 -0.225 RESID 21 (F): N 114.007 114.007 113.583 0.424 RESID 21 (F): HA 4.287 4.287 4.514 -0.227 RESID 21 (F): C 175.000 175.000 175.581 -0.581 RESID 21 (F): CA 59.469 59.469 60.100 -0.631 RESID 21 (F): CB 39.508 39.508 40.511 -1.003 RESID 21 (F): H 7.308 7.308 7.900 -0.592 RESID 22 (D): N 122.514 122.514 120.796 1.718 RESID 22 (D): HA 4.402 4.402 4.963 -0.561 RESID 22 (D): C 177.500 177.500 175.969 1.531 RESID 22 (D): CA 52.146 52.146 53.403 -1.257 RESID 22 (D): CB 38.170 38.170 41.257 -3.087 RESID 22 (D): H 7.356 7.356 8.592 -1.236 RESID 23 (G): N 111.760 111.760 110.817 0.943 RESID 23 (G): C 174.300 174.300 174.224 0.076 RESID 23 (G): CA 47.327 47.327 44.543 2.784 RESID 23 (G): H 7.578 7.578 8.637 -1.059 RESID 24 (N): N 113.459 113.459 118.089 -4.630 RESID 24 (N): HA 4.578 4.578 4.610 -0.032 RESID 24 (N): C 175.100 175.100 174.010 1.090 RESID 24 (N): CA 50.900 50.900 52.041 -1.141 RESID 24 (N): CB 36.737 36.737 38.498 -1.761 RESID 24 (N): H 7.506 7.506 8.020 -0.514 RESID 25 (H): N 115.226 115.226 116.518 -1.292 RESID 25 (H): HA 4.194 4.194 4.459 -0.265 RESID 25 (H): C 174.100 174.100 174.088 0.012 RESID 25 (H): CA 56.193 56.193 55.791 0.402 RESID 25 (H): CB 26.312 26.312 29.254 -2.942 RESID 25 (H): H 7.567 7.567 8.369 -0.802 RESID 26 (D): N 118.449 118.449 123.049 -4.600 RESID 26 (D): HA 4.650 4.650 4.489 0.161 RESID 26 (D): CA 53.145 53.145 55.210 -2.065 RESID 26 (D): CB 40.831 40.831 39.442 1.389 RESID 26 (D): H 8.209 8.209 8.821 -0.612 RESID 27 (G): N 113.412 113.412 107.298 6.114 RESID 27 (G): C 172.600 172.600 172.338 0.262 RESID 27 (G): CA 45.746 45.746 44.749 0.997 RESID 27 (G): H 10.418 10.418 8.711 1.707 RESID 28 (I): N 117.354 117.354 118.955 -1.601 RESID 28 (I): HA 4.773 4.773 4.342 0.431 RESID 28 (I): C 175.500 175.500 172.816 2.684 RESID 28 (I): CA 58.674 58.674 60.342 -1.668 RESID 28 (I): CB 42.992 42.992 40.033 2.959 RESID 28 (I): H 7.656 7.656 7.524 0.132 RESID 29 (L): N 126.371 126.371 128.603 -2.232 RESID 29 (L): HA 5.405 5.405 4.959 0.446 RESID 29 (L): C 176.000 176.000 174.753 1.247 RESID 29 (L): CA 52.435 52.435 52.800 -0.365 RESID 29 (L): CB 41.776 41.776 46.096 -4.320 RESID 29 (L): H 8.920 8.920 8.673 0.247 RESID 30 (D): N 125.973 125.973 122.959 3.014 RESID 30 (D): HA 4.658 4.658 5.032 -0.374 RESID 30 (D): C 174.700 174.700 177.000 -2.300 RESID 30 (D): CA 52.633 52.633 53.035 -0.402 RESID 30 (D): CB 40.606 40.606 44.052 -3.446 RESID 30 (D): H 9.230 9.230 8.736 0.494 RESID 31 (K): N 116.128 116.128 120.206 -4.078 RESID 31 (K): HA 3.583 3.583 3.854 -0.271 RESID 31 (K): C 170.100 170.100 179.076 -8.976 RESID 31 (K): CA 60.769 60.769 59.662 1.107 RESID 31 (K): CB 33.070 33.070 32.415 0.655 RESID 31 (K): H 8.140 8.140 8.471 -0.331 RESID 32 (L): N 120.781 120.781 118.453 2.328 RESID 32 (L): HA 4.126 4.126 3.813 0.313 RESID 32 (L): C 177.500 177.500 178.752 -1.252 RESID 32 (L): CA 57.668 57.668 58.184 -0.516 RESID 32 (L): CB 41.405 41.405 41.523 -0.118 RESID 32 (L): H 8.005 8.005 8.436 -0.431 RESID 33 (E): N 124.356 124.356 119.361 4.995 RESID 33 (E): HA 4.113 4.113 4.075 0.038 RESID 33 (E): CA 59.037 59.037 59.469 -0.432 RESID 33 (E): CB 31.189 31.189 28.781 2.408 RESID 33 (E): H 8.790 8.790 8.014 0.776 RESID 34 (F): N 118.327 118.327 121.533 -3.206 RESID 34 (F): HA 4.300 4.300 4.509 -0.209 RESID 34 (F): C 176.500 176.500 177.327 -0.827 RESID 34 (F): CA 59.766 59.766 58.898 0.868 RESID 34 (F): CB 36.975 36.975 39.444 -2.470 RESID 34 (F): H 9.487 9.487 8.384 1.103 RESID 35 (R): N 121.806 121.806 119.052 2.754 RESID 35 (R): HA 3.118 3.118 3.844 -0.726 RESID 35 (R): C 178.700 178.700 177.938 0.762 RESID 35 (R): CA 59.739 59.739 60.186 -0.447 RESID 35 (R): CB 29.600 29.600 29.605 -0.005 RESID 35 (R): H 7.099 7.099 8.306 -1.207 RESID 36 (S): N 115.789 115.789 116.086 -0.297 RESID 36 (S): HA 3.957 3.957 4.267 -0.310 RESID 36 (S): CA 61.673 61.673 61.651 0.022 RESID 36 (S): CB 62.650 62.650 62.941 -0.291 RESID 36 (S): H 7.690 7.690 7.825 -0.135 RESID 37 (C): N 123.683 123.683 121.176 2.507 RESID 37 (C): HA 2.067 2.067 2.318 -0.251 RESID 37 (C): CA 61.148 61.148 63.929 -2.781 RESID 37 (C): CB 26.027 26.027 26.799 -0.772 RESID 37 (C): H 7.528 7.528 7.828 -0.300 RESID 38 (L): N 117.642 117.642 118.738 -1.096 RESID 38 (L): HA 3.701 3.701 3.724 -0.023 RESID 38 (L): C 170.300 170.300 178.705 -8.405 RESID 38 (L): CA 58.198 58.198 57.739 0.460 RESID 38 (L): CB 41.143 41.143 40.900 0.243 RESID 38 (L): H 7.901 7.901 8.252 -0.351 RESID 39 (S): N 115.268 115.268 115.603 -0.335 RESID 39 (S): HA 4.118 4.118 4.523 -0.405 RESID 39 (S): C 178.300 178.300 177.582 0.718 RESID 39 (S): CA 61.488 61.488 61.111 0.377 RESID 39 (S): CB 62.551 62.551 62.780 -0.229 RESID 39 (S): H 8.344 8.344 7.837 0.507 RESID 40 (S): N 119.842 119.842 119.826 0.016 RESID 40 (S): HA 4.253 4.253 4.423 -0.170 RESID 40 (S): C 175.800 175.800 176.243 -0.443 RESID 40 (S): CA 61.687 61.687 61.419 0.268 RESID 40 (S): CB 63.050 63.050 63.402 -0.352 RESID 40 (S): H 7.900 7.900 8.095 -0.195 RESID 41 (M): N 117.799 117.799 118.506 -0.707 RESID 41 (M): HA 4.427 4.427 4.601 -0.174 RESID 41 (M): C 176.200 176.200 176.515 -0.315 RESID 41 (M): CA 56.154 56.154 55.579 0.575 RESID 41 (M): CB 34.320 34.320 33.161 1.159 RESID 41 (M): H 7.364 7.364 8.015 -0.651 RESID 42 (G): N 107.942 107.942 107.658 0.284 RESID 42 (G): C 175.100 175.100 174.811 0.289 RESID 42 (G): CA 46.107 46.107 45.962 0.145 RESID 42 (G): H 7.741 7.741 7.863 -0.122 RESID 43 (L): N 118.548 118.548 119.995 -1.447 RESID 43 (L): HA 4.192 4.192 4.533 -0.341 RESID 43 (L): C 176.200 176.200 177.757 -1.557 RESID 43 (L): CA 55.772 55.772 56.626 -0.854 RESID 43 (L): CB 43.192 43.192 42.945 0.247 RESID 43 (L): H 7.721 7.721 8.250 -0.529 RESID 44 (I): N 112.479 112.479 114.428 -1.949 RESID 44 (I): HA 4.327 4.327 4.396 -0.069 RESID 44 (I): C 174.200 174.200 174.088 0.112 RESID 44 (I): CA 58.969 58.969 59.910 -0.941 RESID 44 (I): CB 41.218 41.218 40.551 0.667 RESID 44 (I): H 7.024 7.024 7.615 -0.591 RESID 45 (D): N 123.389 123.389 127.073 -3.684 RESID 45 (D): HA 4.513 4.513 4.956 -0.443 RESID 45 (D): C 176.000 176.000 176.997 -0.997 RESID 45 (D): CA 54.284 54.284 52.161 2.123 RESID 45 (D): CB 41.201 41.201 43.142 -1.941 RESID 45 (D): H 8.424 8.424 8.452 -0.028 RESID 46 (I): N 121.098 121.098 116.454 4.644 RESID 46 (I): HA 3.875 3.875 3.805 0.070 RESID 46 (I): C 175.500 175.500 175.077 0.423 RESID 46 (I): CA 61.644 61.644 63.485 -1.841 RESID 46 (I): CB 38.912 38.912 37.529 1.383 RESID 46 (I): H 7.972 7.972 8.607 -0.635 RESID 47 (D): N 123.479 123.479 119.079 4.400 RESID 47 (D): HA 4.530 4.530 4.440 0.090 RESID 47 (D): C 176.000 176.000 175.984 0.016 RESID 47 (D): CA 53.801 53.801 54.645 -0.844 RESID 47 (D): CB 41.216 41.216 40.909 0.307 RESID 47 (D): H 8.138 8.138 7.492 0.646 RESID 48 (F): N 122.260 122.260 119.149 3.111 RESID 48 (F): HA 4.534 4.534 4.348 0.186 RESID 48 (F): C 176.400 176.400 176.131 0.269 RESID 48 (F): CA 58.067 58.067 58.115 -0.048 RESID 48 (F): CB 39.188 39.188 38.600 0.588 RESID 48 (F): H 8.174 8.174 7.527 0.647 RESID 49 (T): N 115.040 115.040 119.862 -4.822 RESID 49 (T): HA 4.188 4.188 4.069 0.119 RESID 49 (T): C 175.500 175.500 175.322 0.178 RESID 49 (T): CA 62.578 62.578 63.637 -1.059 RESID 49 (T): CB 69.866 69.866 68.698 1.168 RESID 49 (T): H 8.251 8.251 8.486 -0.234 RESID 50 (G): N 111.084 111.084 116.902 -5.818 RESID 50 (G): CA 45.502 45.502 46.105 -0.603 RESID 50 (G): H 7.848 7.848 8.073 -0.225 RESID 51 (G): N 109.185 109.185 111.399 -2.214 RESID 51 (G): CA 45.027 45.027 44.632 0.395 RESID 51 (G): H 8.053 8.053 8.214 -0.161 RESID 52 (E): N 121.293 121.293 120.455 0.838 RESID 52 (E): HA 4.180 4.180 3.919 0.261 RESID 52 (E): C 176.300 176.300 174.733 1.567 RESID 52 (E): CA 56.886 56.886 57.742 -0.856 RESID 52 (E): CB 30.180 30.180 29.208 0.972 RESID 52 (E): H 8.283 8.283 7.713 0.570 RESID 53 (D): N 123.950 123.950 116.675 7.275 RESID 53 (D): HA 4.619 4.619 4.695 -0.076 RESID 53 (D): C 176.200 176.200 176.004 0.196 RESID 53 (D): CA 54.205 54.205 53.696 0.509 RESID 53 (D): CB 41.734 41.734 40.424 1.310 RESID 53 (D): H 8.653 8.653 8.626 0.027 RESID 54 (A): N 125.053 125.053 123.468 1.585 RESID 54 (A): HA 4.090 4.090 3.973 0.117 RESID 54 (A): C 170.500 170.500 178.776 -8.276 RESID 54 (A): CA 55.025 55.025 54.932 0.093 RESID 54 (A): CB 18.681 18.681 18.591 0.090 RESID 54 (A): H 8.274 8.274 8.249 0.025 RESID 55 (Q): N 119.004 119.004 119.728 -0.724 RESID 55 (Q): HA 4.059 4.059 4.046 0.013 RESID 55 (Q): C 178.700 178.700 178.133 0.567 RESID 55 (Q): CA 58.824 58.824 58.478 0.346 RESID 55 (Q): CB 28.216 28.216 28.279 -0.063 RESID 55 (Q): H 8.223 8.223 8.249 -0.026 RESID 56 (Y): N 120.546 120.546 120.302 0.244 RESID 56 (Y): HA 4.151 4.151 4.048 0.103 RESID 56 (Y): C 176.600 176.600 177.469 -0.869 RESID 56 (Y): CA 60.802 60.802 60.829 -0.027 RESID 56 (Y): CB 37.560 37.560 38.358 -0.798 RESID 56 (Y): H 8.210 8.210 9.013 -0.803 RESID 57 (D): N 119.988 119.988 120.774 -0.786 RESID 57 (D): HA 3.835 3.835 4.407 -0.572 RESID 57 (D): C 178.100 178.100 178.092 0.008 RESID 57 (D): CA 58.013 58.013 58.687 -0.674 RESID 57 (D): CB 40.070 40.070 40.591 -0.521 RESID 57 (D): H 8.399 8.399 8.004 0.395 RESID 58 (A): N 120.051 120.051 120.740 -0.689 RESID 58 (A): HA 4.055 4.055 4.150 -0.095 RESID 58 (A): C 170.300 170.300 179.620 -9.320 RESID 58 (A): CA 55.069 55.069 54.766 0.303 RESID 58 (A): CB 17.960 17.960 18.662 -0.702 RESID 58 (A): H 7.311 7.311 8.007 -0.696 RESID 59 (I): N 120.713 120.713 119.148 1.565 RESID 59 (I): HA 3.673 3.673 3.660 0.013 RESID 59 (I): C 177.900 177.900 177.344 0.556 RESID 59 (I): CA 65.433 65.433 64.755 0.677 RESID 59 (I): CB 38.891 38.891 37.985 0.906 RESID 59 (I): H 7.491 7.491 7.390 0.101 RESID 60 (Y): N 120.054 120.054 120.370 -0.316 RESID 60 (Y): HA 3.616 3.616 3.702 -0.086 RESID 60 (Y): C 178.300 178.300 177.633 0.667 RESID 60 (Y): CA 62.789 62.789 62.452 0.337 RESID 60 (Y): CB 37.908 37.908 38.168 -0.260 RESID 60 (Y): H 8.579 8.579 8.543 0.036 RESID 61 (N): N 118.196 118.196 117.088 1.108 RESID 61 (N): HA 4.069 4.069 4.318 -0.249 RESID 61 (N): C 177.400 177.400 177.756 -0.356 RESID 61 (N): CA 56.137 56.137 56.095 0.042 RESID 61 (N): CB 37.892 37.892 38.341 -0.449 RESID 61 (N): H 8.423 8.423 8.862 -0.439 RESID 62 (N): N 119.601 119.601 116.579 3.022 RESID 62 (N): HA 4.386 4.386 4.579 -0.193 RESID 62 (N): CA 55.792 55.792 55.084 0.708 RESID 62 (N): CB 38.785 38.785 38.865 -0.080 RESID 62 (N): H 7.842 7.842 7.756 0.086 RESID 63 (V): N 119.736 119.736 118.058 1.678 RESID 63 (V): HA 3.578 3.578 4.018 -0.440 RESID 63 (V): CA 65.435 65.435 64.575 0.860 RESID 63 (V): CB 31.940 31.940 31.748 0.192 RESID 63 (V): H 8.236 8.236 7.752 0.484 RESID 64 (T): N 106.873 106.873 111.812 -4.939 RESID 64 (T): HA 3.741 3.741 5.123 -1.382 RESID 64 (T): C 176.700 176.700 175.211 1.489 RESID 64 (T): CA 63.553 63.553 60.714 2.839 RESID 64 (T): CB 69.964 69.964 71.025 -1.061 RESID 64 (T): H 7.489 7.489 7.512 -0.023 RESID 65 (K): N 117.048 117.048 118.854 -1.806 RESID 65 (K): HA 3.834 3.834 4.544 -0.710 RESID 65 (K): C 176.900 176.900 176.412 0.488 RESID 65 (K): CA 57.080 57.080 54.895 2.184 RESID 65 (K): CB 30.114 30.114 32.700 -2.586 RESID 65 (K): H 7.486 7.486 9.630 -2.144 RESID 66 (G): N 105.864 105.864 106.909 -1.045 RESID 66 (G): C 175.300 175.300 173.817 1.483 RESID 66 (G): CA 45.113 45.113 45.318 -0.205 RESID 66 (G): H 7.916 7.916 8.252 -0.336 RESID 67 (E): N 120.432 120.432 120.996 -0.564 RESID 67 (E): HA 4.199 4.199 4.504 -0.305 RESID 67 (E): C 175.900 175.900 174.389 1.511 RESID 67 (E): CA 56.148 56.148 54.754 1.394 RESID 67 (E): CB 30.096 30.096 31.119 -1.023 RESID 67 (E): H 7.497 7.497 8.220 -0.723 RESID 68 (N): N 119.053 119.053 116.068 2.985 RESID 68 (N): HA 4.684 4.684 4.908 -0.224 RESID 68 (N): C 174.600 174.600 174.413 0.187 RESID 68 (N): CA 53.020 53.020 52.544 0.476 RESID 68 (N): CB 37.355 37.355 40.575 -3.220 RESID 68 (N): H 8.575 8.575 8.249 0.326 RESID 69 (G): N 110.097 110.097 111.655 -1.558 RESID 69 (G): C 171.800 171.800 173.390 -1.590 RESID 69 (G): CA 43.903 43.903 44.776 -0.873 RESID 69 (G): H 7.195 7.195 8.747 -1.552 RESID 70 (V): N 121.816 121.816 118.647 3.169 RESID 70 (V): HA 3.542 3.542 4.064 -0.522 RESID 70 (V): C 175.200 175.200 174.519 0.681 RESID 70 (V): CA 62.807 62.807 61.721 1.086 RESID 70 (V): CB 32.625 32.625 30.339 2.286 RESID 70 (V): H 9.166 9.166 8.266 0.900 RESID 71 (S): N 124.469 124.469 121.402 3.067 RESID 71 (S): HA 4.719 4.719 4.612 0.107 RESID 71 (S): C 174.700 174.700 175.638 -0.938 RESID 71 (S): CA 56.645 56.645 55.540 1.105 RESID 71 (S): CB 65.072 65.072 64.593 0.479 RESID 71 (S): H 8.748 8.748 7.712 1.036 RESID 72 (F): N 123.011 123.011 119.729 3.282 RESID 72 (F): HA 3.637 3.637 4.258 -0.621 RESID 72 (F): C 176.800 176.800 176.678 0.122 RESID 72 (F): CA 61.722 61.722 62.103 -0.381 RESID 72 (F): CB 38.009 38.009 38.874 -0.865 RESID 72 (F): H 9.167 9.167 8.829 0.338 RESID 73 (D): N 116.787 116.787 116.014 0.773 RESID 73 (D): HA 3.941 3.941 4.416 -0.475 RESID 73 (D): C 178.900 178.900 177.655 1.245 RESID 73 (D): CA 57.564 57.564 55.581 1.983 RESID 73 (D): CB 40.400 40.400 40.761 -0.361 RESID 73 (D): H 8.256 8.256 8.392 -0.136 RESID 74 (N): N 119.445 119.445 119.701 -0.256 RESID 74 (N): HA 4.452 4.452 4.361 0.091 RESID 74 (N): C 177.600 177.600 177.561 0.039 RESID 74 (N): CA 55.282 55.282 56.245 -0.963 RESID 74 (N): CB 37.071 37.071 38.337 -1.266 RESID 74 (N): H 7.566 7.566 8.323 -0.757 RESID 75 (Y): N 125.730 125.730 121.842 3.888 RESID 75 (Y): HA 3.835 3.835 4.034 -0.199 RESID 75 (Y): C 176.200 176.200 177.491 -1.291 RESID 75 (Y): CA 62.040 62.040 61.916 0.124 RESID 75 (Y): CB 38.956 38.956 38.456 0.500 RESID 75 (Y): H 8.566 8.566 8.401 0.165 RESID 76 (V): N 119.563 119.563 120.291 -0.728 RESID 76 (V): HA 2.514 2.514 3.478 -0.964 RESID 76 (V): C 177.100 177.100 178.045 -0.945 RESID 76 (V): CA 66.698 66.698 67.113 -0.415 RESID 76 (V): CB 31.477 31.477 31.361 0.116 RESID 76 (V): H 8.183 8.183 7.674 0.509 RESID 77 (Q): N 116.604 116.604 118.228 -1.624 RESID 77 (Q): HA 3.666 3.666 4.000 -0.334 RESID 77 (Q): C 177.700 177.700 178.024 -0.324 RESID 77 (Q): CA 58.942 58.942 58.123 0.819 RESID 77 (Q): CB 28.026 28.026 28.347 -0.321 RESID 77 (Q): H 7.252 7.252 8.211 -0.959 RESID 78 (Y): N 119.637 119.637 121.512 -1.875 RESID 78 (Y): HA 4.089 4.089 4.134 -0.045 RESID 78 (Y): C 177.300 177.300 177.200 0.100 RESID 78 (Y): CA 61.104 61.104 61.210 -0.106 RESID 78 (Y): CB 38.676 38.676 38.248 0.428 RESID 78 (Y): H 7.546 7.546 7.686 -0.140 RESID 79 (M): N 117.108 117.108 119.313 -2.205 RESID 79 (M): HA 3.733 3.733 3.725 0.008 RESID 79 (M): C 169.500 169.500 177.868 -8.368 RESID 79 (M): CA 55.881 55.881 57.663 -1.782 RESID 79 (M): CB 31.061 31.061 32.616 -1.555 RESID 79 (M): H 8.167 8.167 8.375 -0.208 RESID 80 (K): N 120.568 120.568 117.028 3.540 RESID 80 (K): HA 3.958 3.958 4.059 -0.101 RESID 80 (K): C 178.100 178.100 178.226 -0.126 RESID 80 (K): CA 58.844 58.844 58.717 0.127 RESID 80 (K): CB 32.027 32.027 31.559 0.468 RESID 80 (K): H 8.287 8.287 8.355 -0.068 RESID 81 (E): N 119.434 119.434 118.521 0.913 RESID 81 (E): HA 3.987 3.987 4.331 -0.344 RESID 81 (E): C 178.400 178.400 178.336 0.064 RESID 81 (E): CA 58.205 58.205 57.951 0.254 RESID 81 (E): CB 29.297 29.297 29.786 -0.489 RESID 81 (E): H 7.466 7.466 7.701 -0.235 RESID 82 (K): N 119.075 119.075 121.477 -2.402 RESID 82 (K): HA 3.944 3.944 3.975 -0.031 RESID 82 (K): CA 56.567 56.567 57.347 -0.780 RESID 82 (K): CB 31.055 31.055 31.656 -0.601 RESID 82 (K): H 7.665 7.665 7.951 -0.286 RESID 83 (N): N 118.984 118.984 118.778 0.206 RESID 83 (N): HA 4.533 4.533 4.740 -0.207 RESID 83 (N): C 177.400 177.400 177.107 0.293 RESID 83 (N): CA 54.286 54.286 55.581 -1.295 RESID 83 (N): CB 39.094 39.094 38.372 0.722 RESID 83 (N): H 7.873 7.873 8.188 -0.315 RESID 84 (D): N 121.016 121.016 119.598 1.418 RESID 84 (D): HA 4.482 4.482 4.466 0.016 RESID 84 (D): CA 54.956 54.956 56.102 -1.145 RESID 84 (D): CB 40.994 40.994 40.950 0.043 RESID 84 (D): H 7.934 7.934 7.695 0.239 RESID 85 (E): N 120.466 120.466 116.833 3.633 RESID 85 (E): HA 4.107 4.107 4.329 -0.222 RESID 85 (E): CA 56.722 56.722 56.203 0.519 RESID 85 (E): CB 30.231 30.231 29.640 0.591 RESID 85 (E): H 7.866 7.866 7.597 0.269 RESID 86 (N): N 120.117 120.117 120.901 -0.784 RESID 86 (N): HA 4.752 4.752 4.920 -0.168 RESID 86 (N): CA 51.239 51.239 52.643 -1.404 RESID 86 (N): CB 38.680 38.680 38.804 -0.124 RESID 86 (N): H 8.025 8.025 7.472 0.553 RESID 87 (P): HA 4.358 4.358 4.399 -0.041 RESID 87 (P): CA 62.726 62.726 63.187 -0.461 RESID 87 (P): CB 31.865 31.865 32.290 -0.425 RESID 88 (S): N 117.728 117.728 116.400 1.328 RESID 88 (S): CA 56.104 56.104 56.108 -0.004 RESID 88 (S): CB 63.529 63.529 62.828 0.701 RESID 88 (S): H 8.127 8.127 8.861 -0.734 RESID 89 (P): HA 4.118 4.118 4.504 -0.386 RESID 89 (P): C 178.100 178.100 176.977 1.123 RESID 89 (P): CA 65.267 65.267 63.008 2.259 RESID 89 (P): CB 31.768 31.768 30.631 1.137 RESID 90 (E): N 118.598 118.598 121.265 -2.667 RESID 90 (E): HA 4.013 4.013 4.030 -0.017 RESID 90 (E): C 178.500 178.500 178.145 0.355 RESID 90 (E): CA 59.204 59.204 59.017 0.187 RESID 90 (E): CB 29.188 29.188 28.279 0.909 RESID 90 (E): H 8.457 8.457 8.185 0.272 RESID 91 (Q): N 120.629 120.629 118.950 1.679 RESID 91 (Q): HA 4.060 4.060 4.265 -0.205 RESID 91 (Q): C 178.200 178.200 178.408 -0.208 RESID 91 (Q): CA 57.928 57.928 57.306 0.622 RESID 91 (Q): CB 28.938 28.938 27.785 1.153 RESID 91 (Q): H 7.823 7.823 7.913 -0.090 RESID 92 (L): N 120.262 120.262 121.529 -1.267 RESID 92 (L): HA 3.701 3.701 3.689 0.012 RESID 92 (L): C 177.700 177.700 177.880 -0.180 RESID 92 (L): CA 57.184 57.184 57.286 -0.102 RESID 92 (L): CB 41.137 41.137 41.539 -0.402 RESID 92 (L): H 7.962 7.962 7.829 0.133 RESID 93 (N): N 117.378 117.378 117.170 0.208 RESID 93 (N): HA 4.401 4.401 4.763 -0.362 RESID 93 (N): C 177.600 177.600 177.276 0.324 RESID 93 (N): CA 56.630 56.630 57.130 -0.500 RESID 93 (N): CB 38.732 38.732 38.810 -0.078 RESID 93 (N): H 8.258 8.258 8.386 -0.128 RESID 94 (E): N 120.196 120.196 119.953 0.243 RESID 94 (E): HA 4.032 4.032 4.228 -0.196 RESID 94 (E): C 178.800 178.800 179.333 -0.533 RESID 94 (E): CA 59.097 59.097 59.182 -0.085 RESID 94 (E): CB 29.446 29.446 29.388 0.058 RESID 94 (E): H 7.732 7.732 7.797 -0.065 RESID 95 (I): N 120.690 120.690 121.640 -0.950 RESID 95 (I): HA 3.746 3.746 3.717 0.029 RESID 95 (I): C 178.500 178.500 178.116 0.384 RESID 95 (I): CA 64.361 64.361 63.274 1.087 RESID 95 (I): CB 38.351 38.351 36.749 1.602 RESID 95 (I): H 7.655 7.655 8.449 -0.794 RESID 96 (F): N 119.593 119.593 117.745 1.848 RESID 96 (F): HA 4.208 4.208 3.975 0.233 RESID 96 (F): C 177.500 177.500 177.815 -0.315 RESID 96 (F): CA 58.841 58.841 61.259 -2.418 RESID 96 (F): CB 37.592 37.592 37.547 0.045 RESID 96 (F): H 8.372 8.372 8.484 -0.112 RESID 97 (S): N 113.979 113.979 112.938 1.041 RESID 97 (S): HA 4.131 4.131 4.368 -0.237 RESID 97 (S): C 175.900 175.900 175.171 0.729 RESID 97 (S): CA 61.348 61.348 60.601 0.747 RESID 97 (S): CB 63.133 63.133 62.942 0.191 RESID 97 (S): H 8.066 8.066 7.971 0.095 RESID 98 (T): N 114.590 114.590 116.638 -2.048 RESID 98 (T): HA 4.218 4.218 4.242 -0.024 RESID 98 (T): C 176.000 176.000 175.199 0.801 RESID 98 (T): CA 64.178 64.178 65.305 -1.127 RESID 98 (T): CB 69.359 69.359 69.357 0.002 RESID 98 (T): H 7.558 7.558 7.649 -0.091 RESID 99 (I): N 119.971 119.971 120.383 -0.412 RESID 99 (I): HA 4.022 4.022 3.987 0.035 RESID 99 (I): C 176.200 176.200 176.808 -0.608 RESID 99 (I): CA 62.832 62.832 63.983 -1.151 RESID 99 (I): CB 38.723 38.723 38.150 0.573 RESID 99 (I): H 7.710 7.710 7.924 -0.214 RESID 100 (A): N 124.270 124.270 121.801 2.469 RESID 100 (A): HA 4.118 4.118 4.438 -0.320 RESID 100 (A): CA 52.661 52.661 51.813 0.848 RESID 100 (A): CB 18.923 18.923 18.391 0.532 RESID 100 (A): H 8.022 8.022 7.977 0.045 RESID 101 (A): N 121.274 121.274 122.514 -1.240 RESID 101 (A): HA 4.109 4.109 4.015 0.094 RESID 101 (A): CA 53.408 53.408 54.402 -0.994 RESID 101 (A): CB 18.232 18.232 18.459 -0.227 RESID 101 (A): H 7.453 7.453 8.258 -0.805 RESID 102 (G): N 108.895 108.895 103.555 5.340 RESID 102 (G): C 174.400 174.400 174.084 0.316 RESID 102 (G): CA 45.494 45.494 45.053 0.440 RESID 102 (G): H 8.505 8.505 8.482 0.023 RESID 103 (K): N 120.273 120.273 121.036 -0.763 RESID 103 (K): HA 4.492 4.492 4.788 -0.296 RESID 103 (K): C 176.400 176.400 175.863 0.537 RESID 103 (K): CA 55.928 55.928 54.689 1.239 RESID 103 (K): CB 33.927 33.927 34.793 -0.866 RESID 103 (K): H 7.840 7.840 8.019 -0.179 RESID 104 (D): N 120.706 120.706 117.990 2.716 RESID 104 (D): HA 4.499 4.499 4.429 0.070 RESID 104 (D): C 175.300 175.300 176.006 -0.706 RESID 104 (D): CA 54.989 54.989 55.792 -0.803 RESID 104 (D): CB 41.292 41.292 41.512 -0.220 RESID 104 (D): H 8.533 8.533 8.819 -0.286 RESID 105 (S): N 111.957 111.957 112.813 -0.856 RESID 105 (S): HA 4.798 4.798 4.811 -0.013 RESID 105 (S): C 174.400 174.400 172.441 1.959 RESID 105 (S): CA 57.085 57.085 57.449 -0.364 RESID 105 (S): CB 64.825 64.825 67.331 -2.506 RESID 105 (S): H 7.593 7.593 7.587 0.006 RESID 106 (I): N 117.998 117.998 121.720 -3.722 RESID 106 (I): HA 4.881 4.881 4.865 0.016 RESID 106 (I): CA 58.828 58.828 59.925 -1.097 RESID 106 (I): CB 41.368 41.368 41.550 -0.182 RESID 106 (I): H 8.603 8.603 9.037 -0.434 RESID 107 (T): HA 4.861 4.861 4.571 0.290 RESID 107 (T): CA 59.889 59.889 61.821 -1.932 RESID 107 (T): CB 72.297 72.297 69.639 2.658 RESID 108 (E): N 122.308 122.308 124.170 -1.862 RESID 108 (E): HA 3.977 3.977 3.972 0.005 RESID 108 (E): CA 60.890 60.890 60.634 0.256 RESID 108 (E): CB 29.526 29.526 29.403 0.123 RESID 108 (E): H 9.466 9.466 9.218 0.248 RESID 109 (T): N 115.054 115.054 113.112 1.942 RESID 109 (T): HA 3.996 3.996 4.085 -0.089 RESID 109 (T): CA 66.447 66.447 65.412 1.035 RESID 109 (T): CB 68.440 68.440 68.219 0.221 RESID 109 (T): H 8.056 8.056 8.306 -0.250 RESID 110 (D): N 122.782 122.782 122.587 0.195 RESID 110 (D): HA 4.239 4.239 4.572 -0.333 RESID 110 (D): CA 57.660 57.660 56.725 0.935 RESID 110 (D): CB 41.009 41.009 41.005 0.004 RESID 110 (D): H 7.724 7.724 7.805 -0.081 RESID 111 (M): N 118.815 118.815 118.630 0.185 RESID 111 (M): HA 3.697 3.697 4.095 -0.398 RESID 111 (M): CA 60.349 60.349 59.055 1.294 RESID 111 (M): CB 34.330 34.330 32.719 1.611 RESID 111 (M): H 7.838 7.838 8.016 -0.178 RESID 112 (Q): N 119.936 119.936 119.823 0.113 RESID 112 (Q): HA 4.003 4.003 4.057 -0.054 RESID 112 (Q): CA 58.941 58.941 58.605 0.336 RESID 112 (Q): CB 28.308 28.308 28.139 0.169 RESID 112 (Q): H 8.306 8.306 8.499 -0.193 RESID 113 (K): N 122.060 122.060 119.596 2.464 RESID 113 (K): HA 3.978 3.978 4.064 -0.086 RESID 113 (K): CA 58.991 58.991 58.422 0.569 RESID 113 (K): CB 32.169 32.169 32.289 -0.120 RESID 113 (K): H 8.372 8.372 7.802 0.570 RESID 114 (A): N 119.673 119.673 119.439 0.234 RESID 114 (A): HA 4.253 4.253 4.385 -0.132 RESID 114 (A): C 177.400 177.400 177.586 -0.186 RESID 114 (A): CA 52.116 52.116 51.342 0.774 RESID 114 (A): CB 19.202 19.202 18.197 1.005 RESID 114 (A): H 7.403 7.403 7.459 -0.056 RESID 115 (G): N 131.200 131.200 107.475 23.725 RESID 115 (G): C 175.300 175.300 174.553 0.747 RESID 115 (G): CA 45.484 45.484 45.724 -0.240 RESID 115 (G): H 7.735 7.735 7.602 0.133 RESID 116 (M): N 118.811 118.811 119.226 -0.415 RESID 116 (M): HA 4.225 4.225 4.470 -0.245 RESID 116 (M): C 175.600 175.600 176.476 -0.876 RESID 116 (M): CA 56.950 56.950 55.321 1.629 RESID 116 (M): CB 33.851 33.851 33.397 0.454 RESID 116 (M): H 7.489 7.489 7.437 0.052 RESID 117 (S): N 118.393 118.393 119.169 -0.776 RESID 117 (S): HA 4.374 4.374 4.425 -0.051 RESID 117 (S): C 174.800 174.800 175.251 -0.451 RESID 117 (S): CA 56.930 56.930 58.233 -1.303 RESID 117 (S): CB 65.623 65.623 64.309 1.314 RESID 117 (S): H 8.537 8.537 8.663 -0.126 RESID 118 (A): N 124.185 124.185 128.642 -4.457 RESID 118 (A): HA 3.946 3.946 4.014 -0.068 RESID 118 (A): C 170.200 170.200 179.035 -8.835 RESID 118 (A): CA 55.627 55.627 55.433 0.194 RESID 118 (A): CB 17.964 17.964 18.483 -0.519 RESID 118 (A): H 8.824 8.824 8.880 -0.056 RESID 119 (E): N 117.484 117.484 117.307 0.177 RESID 119 (E): HA 3.954 3.954 4.046 -0.092 RESID 119 (E): C 169.700 169.700 179.285 -9.585 RESID 119 (E): CA 60.016 60.016 59.350 0.666 RESID 119 (E): CB 28.990 28.990 28.556 0.434 RESID 119 (E): H 8.747 8.747 8.927 -0.180 RESID 120 (Q): N 121.575 121.575 118.281 3.294 RESID 120 (Q): HA 3.932 3.932 4.188 -0.256 RESID 120 (Q): C 177.900 177.900 178.305 -0.405 RESID 120 (Q): CA 59.022 59.022 57.640 1.382 RESID 120 (Q): CB 28.870 28.870 28.532 0.338 RESID 120 (Q): H 7.716 7.716 7.806 -0.090 RESID 121 (I): N 120.829 120.829 121.365 -0.536 RESID 121 (I): HA 3.511 3.511 3.670 -0.159 RESID 121 (I): CA 65.948 65.948 65.555 0.393 RESID 121 (I): CB 38.026 38.026 37.566 0.460 RESID 121 (I): H 8.282 8.282 8.067 0.215 RESID 122 (E): N 119.183 119.183 118.029 1.154 RESID 122 (E): HA 3.760 3.760 3.968 -0.208 RESID 122 (E): C 178.900 178.900 178.818 0.082 RESID 122 (E): CA 59.188 59.188 58.696 0.492 RESID 122 (E): CB 28.963 28.963 28.955 0.008 RESID 122 (E): H 8.192 8.192 8.567 -0.375 RESID 123 (Y): N 120.766 120.766 121.085 -0.319 RESID 123 (Y): HA 4.010 4.010 4.193 -0.183 RESID 123 (Y): C 177.700 177.700 177.552 0.148 RESID 123 (Y): CA 61.797 61.797 61.564 0.233 RESID 123 (Y): CB 37.919 37.919 38.517 -0.599 RESID 123 (Y): H 7.637 7.637 7.610 0.027 RESID 124 (V): N 122.269 122.269 119.243 3.026 RESID 124 (V): HA 3.139 3.139 3.498 -0.359 RESID 124 (V): C 170.900 170.900 177.754 -6.854 RESID 124 (V): CA 67.172 67.172 66.973 0.199 RESID 124 (V): CB 31.308 31.308 31.376 -0.068 RESID 124 (V): H 7.976 7.976 8.296 -0.320 RESID 125 (K): N 117.140 117.140 116.800 0.340 RESID 125 (K): HA 3.189 3.189 3.293 -0.104 RESID 125 (K): CA 58.878 58.878 58.216 0.662 RESID 125 (K): CB 32.179 32.179 32.033 0.146 RESID 125 (K): H 7.967 7.967 8.053 -0.086 RESID 126 (A): N 118.076 118.076 119.427 -1.351 RESID 126 (A): HA 4.174 4.174 4.315 -0.141 RESID 126 (A): C 178.500 178.500 178.105 0.395 RESID 126 (A): CA 52.910 52.910 53.394 -0.484 RESID 126 (A): CB 19.425 19.425 19.406 0.019 RESID 126 (A): H 7.386 7.386 7.518 -0.132 RESID 127 (N): N 114.608 114.608 116.010 -1.402 RESID 127 (N): HA 4.647 4.647 4.777 -0.130 RESID 127 (N): C 173.900 173.900 175.461 -1.561 RESID 127 (N): CA 54.749 54.749 53.831 0.918 RESID 127 (N): CB 41.696 41.696 40.509 1.187 RESID 127 (N): H 7.276 7.276 7.653 -0.377 RESID 128 (L): N 122.909 122.909 122.179 0.730 RESID 128 (L): HA 4.529 4.529 4.633 -0.104 RESID 128 (L): CA 53.867 53.867 52.776 1.091 RESID 128 (L): CB 41.539 41.539 41.847 -0.308 RESID 128 (L): H 7.985 7.985 7.913 0.072 RESID 129 (P): HA 4.448 4.448 4.630 -0.182 RESID 129 (P): C 177.500 177.500 175.662 1.838 RESID 129 (P): CA 62.193 62.193 61.791 0.402 RESID 129 (P): CB 32.142 32.142 32.742 -0.600 RESID 130 (Q): N 122.257 122.257 119.505 2.752 RESID 130 (Q): HA 4.110 4.110 5.232 -1.123 RESID 130 (Q): CA 56.201 56.201 55.327 0.874 RESID 130 (Q): CB 30.013 30.013 29.261 0.752 RESID 130 (Q): H 8.493 8.493 8.443 0.050 RESID 131 (K): N 125.905 125.905 126.241 -0.336 RESID 131 (K): HA 4.181 4.181 4.341 -0.160 RESID 131 (K): C 176.400 176.400 175.157 1.243 RESID 131 (K): CA 56.137 56.137 55.784 0.353 RESID 131 (K): CB 35.078 35.078 34.514 0.564 RESID 131 (K): H 8.180 8.180 8.636 -0.456 RESID 132 (G): N 123.073 123.073 114.032 9.041 RESID 132 (G): H 8.071 8.071 8.454 -0.383 RESID 133 (D): CA 54.013 54.013 53.769 0.244 RESID 133 (D): CB 40.622 40.622 39.827 0.795 RESID 134 (G): N 108.689 108.689 111.483 -2.794 RESID 134 (G): CA 45.194 45.194 45.834 -0.640 RESID 134 (G): H 7.729 7.729 8.500 -0.771 RESID 135 (Y): HA 4.723 4.723 5.257 -0.534 RESID 135 (Y): C 175.300 175.300 175.207 0.093 RESID 135 (Y): CA 58.138 58.138 57.045 1.093 RESID 135 (Y): CB 40.943 40.943 39.139 1.804 RESID 136 (D): N 122.768 122.768 125.194 -2.426 RESID 136 (D): HA 4.547 4.547 4.639 -0.092 RESID 136 (D): C 175.100 175.100 177.035 -1.935 RESID 136 (D): CA 52.882 52.882 53.446 -0.564 RESID 136 (D): CB 41.308 41.308 41.090 0.218 RESID 136 (D): H 8.737 8.737 8.909 -0.172 RESID 137 (Y): N 124.052 124.052 124.119 -0.067 RESID 137 (Y): HA 4.218 4.218 4.310 -0.092 RESID 137 (Y): C 176.000 176.000 175.859 0.141 RESID 137 (Y): CA 58.786 58.786 59.013 -0.227 RESID 137 (Y): CB 38.481 38.481 37.252 1.229 RESID 137 (Y): H 7.526 7.526 7.991 -0.465 RESID 138 (A): N 124.484 124.484 123.232 1.252 RESID 138 (A): HA 3.867 3.867 3.845 0.022 RESID 138 (A): CA 54.520 54.520 54.592 -0.072 RESID 138 (A): CB 18.142 18.142 17.435 0.707 RESID 138 (A): H 7.839 7.839 7.867 -0.028 RESID 139 (A): N 119.418 119.418 121.243 -1.825 RESID 139 (A): HA 4.070 4.070 4.041 0.029 RESID 139 (A): CA 53.304 53.304 54.872 -1.568 RESID 139 (A): CB 18.856 18.856 18.366 0.490 RESID 139 (A): H 7.632 7.632 7.990 -0.358 RESID 140 (W): N 119.411 119.411 119.978 -0.567 RESID 140 (W): HA 4.443 4.443 4.315 0.128 RESID 140 (W): C 169.900 169.900 178.523 -8.623 RESID 140 (W): CA 58.403 58.403 60.737 -2.334 RESID 140 (W): CB 30.053 30.053 29.388 0.665 RESID 140 (W): H 7.618 7.618 7.423 0.195 RESID 141 (V): N 119.003 119.003 120.164 -1.161 RESID 141 (V): HA 3.788 3.788 2.891 0.897 RESID 141 (V): C 177.600 177.600 177.077 0.523 RESID 141 (V): CA 62.843 62.843 64.876 -2.033 RESID 141 (V): CB 32.438 32.438 31.876 0.562 RESID 141 (V): H 7.715 7.715 8.468 -0.753 RESID 142 (K): N 123.396 123.396 117.558 5.838 RESID 142 (K): HA 4.183 4.183 4.096 0.087 RESID 142 (K): CA 56.610 56.610 57.969 -1.359 RESID 142 (K): CB 32.952 32.952 32.921 0.031 RESID 142 (K): H 7.655 7.655 7.764 -0.109 RESID 143 (T): N 114.838 114.838 115.619 -0.781 RESID 143 (T): HA 4.262 4.262 4.438 -0.176 RESID 143 (T): CA 61.601 61.601 62.229 -0.628 RESID 143 (T): CB 69.843 69.843 70.271 -0.428 RESID 143 (T): H 7.904 7.904 7.919 -0.015 N HA C CA CB H RESID 3 (S): 5.155 ----- 1.516 -2.557 -2.009 -0.060 RESID 4 (S): 0.739 -0.052 0.441 -0.425 0.580 -0.410 RESID 5 (G): -2.127 ----- 3.168 0.295 ----- -0.238 RESID 6 (V): -3.164 0.084 ----- -0.473 1.359 0.058 RESID 7 (T): -2.690 -0.251 ----- 1.891 -0.423 0.256 RESID 8 (A): 0.490 -0.236 ----- -0.203 -0.887 0.071 RESID 9 (E): 0.690 -0.059 -9.698 0.304 -0.087 -0.028 RESID 10 (Q): 2.331 -0.558 -0.788 -0.615 0.325 -0.621 RESID 11 (M): 1.490 -0.484 0.693 -0.048 -0.871 0.214 RESID 12 (Q): 0.786 -0.131 0.323 0.600 -1.402 -0.230 RESID 13 (E): 1.223 -0.142 -8.816 1.128 -0.421 -0.627 RESID 14 (F): -1.030 0.336 0.268 -2.327 -1.373 -0.356 RESID 15 (K): 1.780 1.516 -0.006 0.593 0.842 1.080 RESID 16 (Q): -0.308 0.214 -8.561 0.368 0.607 0.712 RESID 17 (S): -0.787 0.072 -1.898 0.089 0.002 -0.209 RESID 18 (F): 5.176 -1.177 -0.110 4.087 1.734 0.786 RESID 19 (D): -6.871 -0.037 1.246 0.271 -0.537 0.726 RESID 20 (A): 1.324 -0.098 -9.651 0.365 -0.731 -0.225 RESID 21 (F): 0.424 -0.227 -0.581 -0.631 -1.003 -0.592 RESID 22 (D): 1.718 -0.561 1.531 -1.257 -3.087 -1.236 RESID 23 (G): 0.943 ----- 0.076 2.784 ----- -1.059 RESID 24 (N): -4.630 -0.032 1.090 -1.141 -1.761 -0.514 RESID 25 (H): -1.292 -0.265 0.012 0.402 -2.942 -0.802 RESID 26 (D): -4.600 0.161 ----- -2.065 1.389 -0.612 RESID 27 (G): 6.114 ----- 0.262 0.997 ----- 1.707 RESID 28 (I): -1.601 0.431 2.684 -1.668 2.959 0.132 RESID 29 (L): -2.232 0.446 1.247 -0.365 -4.320 0.247 RESID 30 (D): 3.014 -0.374 -2.300 -0.402 -3.446 0.494 RESID 31 (K): -4.078 -0.271 -8.976 1.107 0.655 -0.331 RESID 32 (L): 2.328 0.313 -1.252 -0.516 -0.118 -0.431 RESID 33 (E): 4.995 0.038 ----- -0.432 2.408 0.776 RESID 34 (F): -3.206 -0.209 -0.827 0.868 -2.470 1.103 RESID 35 (R): 2.754 -0.726 0.762 -0.447 -0.005 -1.207 RESID 36 (S): -0.297 -0.310 ----- 0.022 -0.291 -0.135 RESID 37 (C): 2.507 -0.251 ----- -2.781 -0.772 -0.300 RESID 38 (L): -1.096 -0.023 -8.405 0.460 0.243 -0.351 RESID 39 (S): -0.335 -0.405 0.718 0.377 -0.229 0.507 RESID 40 (S): 0.016 -0.170 -0.443 0.268 -0.352 -0.195 RESID 41 (M): -0.707 -0.174 -0.315 0.575 1.159 -0.651 RESID 42 (G): 0.284 ----- 0.289 0.145 ----- -0.122 RESID 43 (L): -1.447 -0.341 -1.557 -0.854 0.247 -0.529 RESID 44 (I): -1.949 -0.069 0.112 -0.941 0.667 -0.591 RESID 45 (D): -3.684 -0.443 -0.997 2.123 -1.941 -0.028 RESID 46 (I): 4.644 0.070 0.423 -1.841 1.383 -0.635 RESID 47 (D): 4.400 0.090 0.016 -0.844 0.307 0.646 RESID 48 (F): 3.111 0.186 0.269 -0.048 0.588 0.647 RESID 49 (T): -4.822 0.119 0.178 -1.059 1.168 -0.234 RESID 50 (G): -5.818 ----- ----- -0.603 ----- -0.225 RESID 51 (G): -2.214 ----- ----- 0.395 ----- -0.161 RESID 52 (E): 0.838 0.261 1.567 -0.856 0.972 0.570 RESID 53 (D): 7.275 -0.076 0.196 0.509 1.310 0.027 RESID 54 (A): 1.585 0.117 -8.276 0.093 0.090 0.025 RESID 55 (Q): -0.724 0.013 0.567 0.346 -0.063 -0.026 RESID 56 (Y): 0.244 0.103 -0.869 -0.027 -0.798 -0.803 RESID 57 (D): -0.786 -0.572 0.008 -0.674 -0.521 0.395 RESID 58 (A): -0.689 -0.095 -9.320 0.303 -0.702 -0.696 RESID 59 (I): 1.565 0.013 0.556 0.677 0.906 0.101 RESID 60 (Y): -0.316 -0.086 0.667 0.337 -0.260 0.036 RESID 61 (N): 1.108 -0.249 -0.356 0.042 -0.449 -0.439 RESID 62 (N): 3.022 -0.193 ----- 0.708 -0.080 0.086 RESID 63 (V): 1.678 -0.440 ----- 0.860 0.192 0.484 RESID 64 (T): -4.939 -1.382 1.489 2.839 -1.061 -0.023 RESID 65 (K): -1.806 -0.710 0.488 2.184 -2.586 -2.144 RESID 66 (G): -1.045 ----- 1.483 -0.205 ----- -0.336 RESID 67 (E): -0.564 -0.305 1.511 1.394 -1.023 -0.723 RESID 68 (N): 2.985 -0.224 0.187 0.476 -3.220 0.326 RESID 69 (G): -1.558 ----- -1.590 -0.873 ----- -1.552 RESID 70 (V): 3.169 -0.522 0.681 1.086 2.286 0.900 RESID 71 (S): 3.067 0.107 -0.938 1.105 0.479 1.036 RESID 72 (F): 3.282 -0.621 0.122 -0.381 -0.865 0.338 RESID 73 (D): 0.773 -0.475 1.245 1.983 -0.361 -0.136 RESID 74 (N): -0.256 0.091 0.039 -0.963 -1.266 -0.757 RESID 75 (Y): 3.888 -0.199 -1.291 0.124 0.500 0.165 RESID 76 (V): -0.728 -0.964 -0.945 -0.415 0.116 0.509 RESID 77 (Q): -1.624 -0.334 -0.324 0.819 -0.321 -0.959 RESID 78 (Y): -1.875 -0.045 0.100 -0.106 0.428 -0.140 RESID 79 (M): -2.205 0.008 -8.368 -1.782 -1.555 -0.208 RESID 80 (K): 3.540 -0.101 -0.126 0.127 0.468 -0.068 RESID 81 (E): 0.913 -0.344 0.064 0.254 -0.489 -0.235 RESID 82 (K): -2.402 -0.031 ----- -0.780 -0.601 -0.286 RESID 83 (N): 0.206 -0.207 0.293 -1.295 0.722 -0.315 RESID 84 (D): 1.418 0.016 ----- -1.145 0.043 0.239 RESID 85 (E): 3.633 -0.222 ----- 0.519 0.591 0.269 RESID 86 (N): -0.784 -0.168 ----- -1.404 -0.124 0.553 RESID 87 (P): ----- -0.041 ----- -0.461 -0.425 ----- RESID 88 (S): 1.328 ----- ----- -0.004 0.701 -0.734 RESID 89 (P): ----- -0.386 1.123 2.259 1.137 ----- RESID 90 (E): -2.667 -0.017 0.355 0.187 0.909 0.272 RESID 91 (Q): 1.679 -0.205 -0.208 0.622 1.153 -0.090 RESID 92 (L): -1.267 0.012 -0.180 -0.102 -0.402 0.133 RESID 93 (N): 0.208 -0.362 0.324 -0.500 -0.078 -0.128 RESID 94 (E): 0.243 -0.196 -0.533 -0.085 0.058 -0.065 RESID 95 (I): -0.950 0.029 0.384 1.087 1.602 -0.794 RESID 96 (F): 1.848 0.233 -0.315 -2.418 0.045 -0.112 RESID 97 (S): 1.041 -0.237 0.729 0.747 0.191 0.095 RESID 98 (T): -2.048 -0.024 0.801 -1.127 0.002 -0.091 RESID 99 (I): -0.412 0.035 -0.608 -1.151 0.573 -0.214 RESID 100 (A): 2.469 -0.320 ----- 0.848 0.532 0.045 RESID 101 (A): -1.240 0.094 ----- -0.994 -0.227 -0.805 RESID 102 (G): 5.340 ----- 0.316 0.440 ----- 0.023 RESID 103 (K): -0.763 -0.296 0.537 1.239 -0.866 -0.179 RESID 104 (D): 2.716 0.070 -0.706 -0.803 -0.220 -0.286 RESID 105 (S): -0.856 -0.013 1.959 -0.364 -2.506 0.006 RESID 106 (I): -3.722 0.016 ----- -1.097 -0.182 -0.434 RESID 107 (T): ----- 0.290 ----- -1.932 2.658 ----- RESID 108 (E): -1.862 0.005 ----- 0.256 0.123 0.248 RESID 109 (T): 1.942 -0.089 ----- 1.035 0.221 -0.250 RESID 110 (D): 0.195 -0.333 ----- 0.935 0.004 -0.081 RESID 111 (M): 0.185 -0.398 ----- 1.294 1.611 -0.178 RESID 112 (Q): 0.113 -0.054 ----- 0.336 0.169 -0.193 RESID 113 (K): 2.464 -0.086 ----- 0.569 -0.120 0.570 RESID 114 (A): 0.234 -0.132 -0.186 0.774 1.005 -0.056 RESID 115 (G): 23.725 ----- 0.747 -0.240 ----- 0.133 RESID 116 (M): -0.415 -0.245 -0.876 1.629 0.454 0.052 RESID 117 (S): -0.776 -0.051 -0.451 -1.303 1.314 -0.126 RESID 118 (A): -4.457 -0.068 -8.835 0.194 -0.519 -0.056 RESID 119 (E): 0.177 -0.092 -9.585 0.666 0.434 -0.180 RESID 120 (Q): 3.294 -0.256 -0.405 1.382 0.338 -0.090 RESID 121 (I): -0.536 -0.159 ----- 0.393 0.460 0.215 RESID 122 (E): 1.154 -0.208 0.082 0.492 0.008 -0.375 RESID 123 (Y): -0.319 -0.183 0.148 0.233 -0.599 0.027 RESID 124 (V): 3.026 -0.359 -6.854 0.199 -0.068 -0.320 RESID 125 (K): 0.340 -0.104 ----- 0.662 0.146 -0.086 RESID 126 (A): -1.351 -0.141 0.395 -0.484 0.019 -0.132 RESID 127 (N): -1.402 -0.130 -1.561 0.918 1.187 -0.377 RESID 128 (L): 0.730 -0.104 ----- 1.091 -0.308 0.072 RESID 129 (P): ----- -0.182 1.838 0.402 -0.600 ----- RESID 130 (Q): 2.752 -1.123 ----- 0.874 0.752 0.050 RESID 131 (K): -0.336 -0.160 1.243 0.353 0.564 -0.456 RESID 132 (G): 9.041 ----- ----- ----- ----- -0.383 RESID 133 (D): ----- ----- ----- 0.244 0.795 ----- RESID 134 (G): -2.794 ----- ----- -0.640 ----- -0.771 RESID 135 (Y): ----- -0.534 0.093 1.093 1.804 ----- RESID 136 (D): -2.426 -0.092 -1.935 -0.564 0.218 -0.172 RESID 137 (Y): -0.067 -0.092 0.141 -0.227 1.229 -0.465 RESID 138 (A): 1.252 0.022 ----- -0.072 0.707 -0.028 RESID 139 (A): -1.825 0.029 ----- -1.568 0.490 -0.358 RESID 140 (W): -0.567 0.128 -8.623 -2.334 0.665 0.195 RESID 141 (V): -1.161 0.897 0.523 -2.033 0.562 -0.753 RESID 142 (K): 5.838 0.087 ----- -1.359 0.031 -0.109 RESID 143 (T): -0.781 -0.176 ----- -0.628 -0.428 -0.015 DATA CS_STAT_INFO N RMS: 3.337 ppm Count: 135 Average Difference: -0.427 +/- 3.322 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 145 Average Difference: 0.111 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 3.265 ppm Count: 104 Average Difference: 0.913 +/- 3.150 ppm DATA CS_STAT_INFO CA RMS: 1.119 ppm Count: 141 Average Difference: -0.005 +/- 1.123 ppm DATA CS_STAT_INFO CB RMS: 1.177 ppm Count: 129 Average Difference: 0.022 +/- 1.181 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 135 Average Difference: 0.114 +/- 0.520 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 173.662 5.238 RESID 2 (S): CA 57.200 57.200 59.537 -2.337 RESID 3 (S): N 121.400 121.400 119.972 1.428 RESID 3 (S): C 174.700 174.700 173.611 1.089 RESID 3 (S): CA 54.500 54.500 57.684 -3.184 RESID 3 (S): CB 63.800 63.800 65.000 -1.200 RESID 3 (S): H 7.600 7.600 8.196 -0.596 RESID 4 (S): N 118.232 118.232 115.818 2.414 RESID 4 (S): HA 4.352 4.352 4.579 -0.227 RESID 4 (S): C 175.000 175.000 175.428 -0.428 RESID 4 (S): CA 58.739 58.739 57.603 1.136 RESID 4 (S): CB 63.735 63.735 63.570 0.165 RESID 4 (S): H 8.245 8.245 8.440 -0.195 RESID 5 (G): N 111.015 111.015 111.409 -0.394 RESID 5 (G): C 175.900 175.900 173.878 2.022 RESID 5 (G): CA 45.178 45.178 44.702 0.476 RESID 5 (G): H 8.282 8.282 8.484 -0.202 RESID 6 (V): N 119.582 119.582 121.092 -1.510 RESID 6 (V): HA 4.336 4.336 4.361 -0.025 RESID 6 (V): CA 61.360 61.360 61.360 0.000 RESID 6 (V): CB 33.324 33.324 32.284 1.040 RESID 6 (V): H 7.829 7.829 7.764 0.065 RESID 7 (T): N 118.152 118.152 118.309 -0.157 RESID 7 (T): HA 4.319 4.319 4.624 -0.305 RESID 7 (T): CA 61.162 61.162 58.924 2.238 RESID 7 (T): CB 71.098 71.098 70.948 0.150 RESID 7 (T): H 8.366 8.366 8.342 0.024 RESID 8 (A): N 124.443 124.443 124.419 0.024 RESID 8 (A): HA 4.013 4.013 4.229 -0.216 RESID 8 (A): CA 55.321 55.321 55.033 0.288 RESID 8 (A): CB 17.954 17.954 18.853 -0.899 RESID 8 (A): H 8.796 8.796 8.804 -0.008 RESID 9 (E): N 118.606 118.606 117.964 0.642 RESID 9 (E): HA 3.922 3.922 3.944 -0.022 RESID 9 (E): C 169.300 169.300 178.956 -9.656 RESID 9 (E): CA 60.093 60.093 59.850 0.243 RESID 9 (E): CB 28.933 28.933 28.851 0.082 RESID 9 (E): H 8.646 8.646 8.387 0.259 RESID 10 (Q): N 121.225 121.225 119.153 2.072 RESID 10 (Q): HA 3.693 3.693 4.213 -0.520 RESID 10 (Q): C 177.800 177.800 178.604 -0.804 RESID 10 (Q): CA 58.328 58.328 58.920 -0.592 RESID 10 (Q): CB 28.672 28.672 28.415 0.257 RESID 10 (Q): H 7.685 7.685 7.565 0.120 RESID 11 (M): N 118.608 118.608 115.353 3.255 RESID 11 (M): HA 4.312 4.312 4.659 -0.347 RESID 11 (M): C 178.800 178.800 177.726 1.074 RESID 11 (M): CA 57.764 57.764 57.417 0.347 RESID 11 (M): CB 30.911 30.911 31.992 -1.081 RESID 11 (M): H 8.346 8.346 8.144 0.202 RESID 12 (Q): N 118.886 118.886 116.047 2.839 RESID 12 (Q): HA 4.054 4.054 4.149 -0.095 RESID 12 (Q): C 178.500 178.500 178.213 0.287 RESID 12 (Q): CA 58.776 58.776 57.968 0.808 RESID 12 (Q): CB 28.168 28.168 29.669 -1.501 RESID 12 (Q): H 7.737 7.737 7.699 0.038 RESID 13 (E): N 121.503 121.503 120.717 0.786 RESID 13 (E): HA 4.057 4.057 4.152 -0.095 RESID 13 (E): C 170.100 170.100 178.949 -8.849 RESID 13 (E): CA 59.477 59.477 58.832 0.645 RESID 13 (E): CB 29.118 29.118 29.732 -0.614 RESID 13 (E): H 7.614 7.614 8.171 -0.557 RESID 14 (F): N 119.656 119.656 119.885 -0.229 RESID 14 (F): HA 5.120 5.120 4.697 0.423 RESID 14 (F): C 178.400 178.400 177.770 0.630 RESID 14 (F): CA 57.878 57.878 59.866 -1.988 RESID 14 (F): CB 37.830 37.830 39.098 -1.268 RESID 14 (F): H 8.661 8.661 8.869 -0.208 RESID 15 (K): N 121.752 121.752 119.299 2.453 RESID 15 (K): HA 4.030 4.030 1.846 2.184 RESID 15 (K): C 177.600 177.600 177.181 0.419 RESID 15 (K): CA 59.095 59.095 58.774 0.321 RESID 15 (K): CB 32.008 32.008 31.413 0.595 RESID 15 (K): H 8.620 8.620 7.257 1.363 RESID 16 (Q): N 117.648 117.648 117.202 0.446 RESID 16 (Q): HA 4.132 4.132 3.954 0.177 RESID 16 (Q): C 169.500 169.500 178.674 -9.174 RESID 16 (Q): CA 59.172 59.172 57.819 1.353 RESID 16 (Q): CB 28.548 28.548 28.022 0.526 RESID 16 (Q): H 7.994 7.994 7.594 0.400 RESID 17 (S): N 115.990 115.990 117.579 -1.589 RESID 17 (S): HA 4.353 4.353 4.380 -0.027 RESID 17 (S): C 175.100 175.100 176.751 -1.651 RESID 17 (S): CA 61.404 61.404 61.489 -0.085 RESID 17 (S): CB 62.851 62.851 62.812 0.039 RESID 17 (S): H 8.238 8.238 8.250 -0.012 RESID 18 (F): N 124.236 124.236 120.159 4.077 RESID 18 (F): HA 3.626 3.626 4.917 -1.291 RESID 18 (F): C 177.400 177.400 177.868 -0.468 RESID 18 (F): CA 62.408 62.408 58.346 4.062 RESID 18 (F): CB 40.164 40.164 38.032 2.132 RESID 18 (F): H 8.605 8.605 7.767 0.838 RESID 19 (D): N 116.393 116.393 122.736 -6.343 RESID 19 (D): HA 4.297 4.297 4.366 -0.069 RESID 19 (D): C 178.900 178.900 178.469 0.431 RESID 19 (D): CA 57.151 57.151 58.116 -0.965 RESID 19 (D): CB 40.100 40.100 40.642 -0.542 RESID 19 (D): H 8.539 8.539 8.333 0.206 RESID 20 (A): N 121.291 121.291 120.851 0.440 RESID 20 (A): HA 3.865 3.865 4.038 -0.173 RESID 20 (A): C 169.300 169.300 178.408 -9.108 RESID 20 (A): CA 54.443 54.443 54.336 0.107 RESID 20 (A): CB 17.830 17.830 18.443 -0.613 RESID 20 (A): H 7.600 7.600 7.967 -0.367 RESID 21 (F): N 114.007 114.007 115.403 -1.396 RESID 21 (F): HA 4.287 4.287 4.637 -0.350 RESID 21 (F): C 175.000 175.000 174.893 0.107 RESID 21 (F): CA 59.469 59.469 58.729 0.740 RESID 21 (F): CB 39.508 39.508 39.625 -0.117 RESID 21 (F): H 7.308 7.308 7.621 -0.313 RESID 22 (D): N 122.514 122.514 119.985 2.529 RESID 22 (D): HA 4.402 4.402 4.991 -0.589 RESID 22 (D): C 177.500 177.500 175.520 1.980 RESID 22 (D): CA 52.146 52.146 52.645 -0.499 RESID 22 (D): CB 38.170 38.170 44.170 -6.000 RESID 22 (D): H 7.356 7.356 7.696 -0.340 RESID 23 (G): N 111.760 111.760 106.367 5.393 RESID 23 (G): C 174.300 174.300 174.528 -0.228 RESID 23 (G): CA 47.327 47.327 45.574 1.753 RESID 23 (G): H 7.578 7.578 8.671 -1.093 RESID 24 (N): N 113.459 113.459 117.388 -3.929 RESID 24 (N): HA 4.578 4.578 4.773 -0.195 RESID 24 (N): C 175.100 175.100 175.482 -0.382 RESID 24 (N): CA 50.900 50.900 52.824 -1.924 RESID 24 (N): CB 36.737 36.737 40.246 -3.509 RESID 24 (N): H 7.506 7.506 8.594 -1.088 RESID 25 (H): N 115.226 115.226 120.548 -5.322 RESID 25 (H): HA 4.194 4.194 4.265 -0.071 RESID 25 (H): C 174.100 174.100 175.428 -1.328 RESID 25 (H): CA 56.193 56.193 56.626 -0.433 RESID 25 (H): CB 26.312 26.312 27.852 -1.540 RESID 25 (H): H 7.567 7.567 8.609 -1.042 RESID 26 (D): N 118.449 118.449 121.775 -3.326 RESID 26 (D): HA 4.650 4.650 4.544 0.106 RESID 26 (D): CA 53.145 53.145 54.716 -1.571 RESID 26 (D): CB 40.831 40.831 39.205 1.626 RESID 26 (D): H 8.209 8.209 8.692 -0.483 RESID 27 (G): N 113.412 113.412 105.774 7.638 RESID 27 (G): C 172.600 172.600 172.814 -0.214 RESID 27 (G): CA 45.746 45.746 45.163 0.584 RESID 27 (G): H 10.418 10.418 8.488 1.930 RESID 28 (I): N 117.354 117.354 113.449 3.905 RESID 28 (I): HA 4.773 4.773 4.383 0.390 RESID 28 (I): C 175.500 175.500 172.357 3.143 RESID 28 (I): CA 58.674 58.674 58.940 -0.266 RESID 28 (I): CB 42.992 42.992 41.312 1.680 RESID 28 (I): H 7.656 7.656 6.963 0.693 RESID 29 (L): N 126.371 126.371 120.561 5.810 RESID 29 (L): HA 5.405 5.405 4.318 1.087 RESID 29 (L): C 176.000 176.000 174.928 1.072 RESID 29 (L): CA 52.435 52.435 52.609 -0.174 RESID 29 (L): CB 41.776 41.776 47.019 -5.243 RESID 29 (L): H 8.920 8.920 8.414 0.506 RESID 30 (D): N 125.973 125.973 121.192 4.781 RESID 30 (D): HA 4.658 4.658 4.731 -0.074 RESID 30 (D): C 174.700 174.700 176.838 -2.138 RESID 30 (D): CA 52.633 52.633 53.221 -0.588 RESID 30 (D): CB 40.606 40.606 43.206 -2.600 RESID 30 (D): H 9.230 9.230 8.493 0.737 RESID 31 (K): N 116.128 116.128 123.022 -6.894 RESID 31 (K): HA 3.583 3.583 4.111 -0.528 RESID 31 (K): C 170.100 170.100 178.648 -8.548 RESID 31 (K): CA 60.769 60.769 59.086 1.683 RESID 31 (K): CB 33.070 33.070 32.444 0.625 RESID 31 (K): H 8.140 8.140 8.556 -0.416 RESID 32 (L): N 120.781 120.781 118.722 2.059 RESID 32 (L): HA 4.126 4.126 4.025 0.101 RESID 32 (L): C 177.500 177.500 179.420 -1.920 RESID 32 (L): CA 57.668 57.668 57.822 -0.154 RESID 32 (L): CB 41.405 41.405 41.934 -0.529 RESID 32 (L): H 8.005 8.005 8.976 -0.971 RESID 33 (E): N 124.356 124.356 117.430 6.926 RESID 33 (E): HA 4.113 4.113 4.294 -0.181 RESID 33 (E): CA 59.037 59.037 57.346 1.691 RESID 33 (E): CB 31.189 31.189 29.094 2.095 RESID 33 (E): H 8.790 8.790 8.100 0.690 RESID 34 (F): N 118.327 118.327 122.721 -4.394 RESID 34 (F): HA 4.300 4.300 4.477 -0.177 RESID 34 (F): C 176.500 176.500 176.979 -0.479 RESID 34 (F): CA 59.766 59.766 59.299 0.467 RESID 34 (F): CB 36.975 36.975 39.437 -2.462 RESID 34 (F): H 9.487 9.487 8.692 0.795 RESID 35 (R): N 121.806 121.806 120.334 1.472 RESID 35 (R): HA 3.118 3.118 3.349 -0.231 RESID 35 (R): C 178.700 178.700 177.719 0.981 RESID 35 (R): CA 59.739 59.739 59.315 0.424 RESID 35 (R): CB 29.600 29.600 29.481 0.119 RESID 35 (R): H 7.099 7.099 8.296 -1.197 RESID 36 (S): N 115.789 115.789 115.307 0.482 RESID 36 (S): HA 3.957 3.957 4.189 -0.232 RESID 36 (S): CA 61.673 61.673 61.188 0.485 RESID 36 (S): CB 62.650 62.650 62.878 -0.228 RESID 36 (S): H 7.690 7.690 7.348 0.342 RESID 37 (C): N 123.683 123.683 120.792 2.891 RESID 37 (C): HA 2.067 2.067 2.532 -0.465 RESID 37 (C): CA 61.148 61.148 63.831 -2.683 RESID 37 (C): CB 26.027 26.027 26.795 -0.768 RESID 37 (C): H 7.528 7.528 8.012 -0.484 RESID 38 (L): N 117.642 117.642 119.281 -1.639 RESID 38 (L): HA 3.701 3.701 3.709 -0.008 RESID 38 (L): C 170.300 170.300 178.183 -7.883 RESID 38 (L): CA 58.198 58.198 57.317 0.881 RESID 38 (L): CB 41.143 41.143 40.896 0.247 RESID 38 (L): H 7.901 7.901 7.753 0.148 RESID 39 (S): N 115.268 115.268 115.808 -0.540 RESID 39 (S): HA 4.118 4.118 4.722 -0.604 RESID 39 (S): C 178.300 178.300 177.282 1.018 RESID 39 (S): CA 61.488 61.488 60.695 0.793 RESID 39 (S): CB 62.551 62.551 63.321 -0.770 RESID 39 (S): H 8.344 8.344 8.148 0.196 RESID 40 (S): N 119.842 119.842 119.873 -0.031 RESID 40 (S): HA 4.253 4.253 4.287 -0.034 RESID 40 (S): C 175.800 175.800 176.008 -0.208 RESID 40 (S): CA 61.687 61.687 61.468 0.219 RESID 40 (S): CB 63.050 63.050 63.341 -0.291 RESID 40 (S): H 7.900 7.900 8.034 -0.134 RESID 41 (M): N 117.799 117.799 118.791 -0.992 RESID 41 (M): HA 4.427 4.427 4.470 -0.043 RESID 41 (M): C 176.200 176.200 176.428 -0.228 RESID 41 (M): CA 56.154 56.154 55.477 0.677 RESID 41 (M): CB 34.320 34.320 32.758 1.562 RESID 41 (M): H 7.364 7.364 7.796 -0.432 RESID 42 (G): N 107.942 107.942 107.234 0.708 RESID 42 (G): C 175.100 175.100 174.265 0.835 RESID 42 (G): CA 46.107 46.107 45.978 0.129 RESID 42 (G): H 7.741 7.741 7.898 -0.157 RESID 43 (L): N 118.548 118.548 119.869 -1.321 RESID 43 (L): HA 4.192 4.192 4.664 -0.472 RESID 43 (L): C 176.200 176.200 177.291 -1.091 RESID 43 (L): CA 55.772 55.772 56.080 -0.308 RESID 43 (L): CB 43.192 43.192 43.233 -0.041 RESID 43 (L): H 7.721 7.721 8.194 -0.473 RESID 44 (I): N 112.479 112.479 110.692 1.787 RESID 44 (I): HA 4.327 4.327 4.460 -0.133 RESID 44 (I): C 174.200 174.200 173.241 0.959 RESID 44 (I): CA 58.969 58.969 59.933 -0.964 RESID 44 (I): CB 41.218 41.218 41.669 -0.451 RESID 44 (I): H 7.024 7.024 7.826 -0.802 RESID 45 (D): N 123.389 123.389 120.760 2.629 RESID 45 (D): HA 4.513 4.513 4.853 -0.340 RESID 45 (D): C 176.000 176.000 174.738 1.262 RESID 45 (D): CA 54.284 54.284 52.545 1.739 RESID 45 (D): CB 41.201 41.201 45.528 -4.327 RESID 45 (D): H 8.424 8.424 8.262 0.162 RESID 46 (I): N 121.098 121.098 122.142 -1.044 RESID 46 (I): HA 3.875 3.875 4.008 -0.133 RESID 46 (I): C 175.500 175.500 175.540 -0.040 RESID 46 (I): CA 61.644 61.644 60.709 0.935 RESID 46 (I): CB 38.912 38.912 35.041 3.871 RESID 46 (I): H 7.972 7.972 8.553 -0.581 RESID 47 (D): N 123.479 123.479 125.119 -1.640 RESID 47 (D): HA 4.530 4.530 4.527 0.003 RESID 47 (D): C 176.000 176.000 176.898 -0.898 RESID 47 (D): CA 53.801 53.801 57.261 -3.460 RESID 47 (D): CB 41.216 41.216 41.618 -0.402 RESID 47 (D): H 8.138 8.138 8.211 -0.073 RESID 48 (F): N 122.260 122.260 117.197 5.063 RESID 48 (F): HA 4.534 4.534 4.952 -0.418 RESID 48 (F): C 176.400 176.400 174.426 1.974 RESID 48 (F): CA 58.067 58.067 55.007 3.060 RESID 48 (F): CB 39.188 39.188 38.525 0.663 RESID 48 (F): H 8.174 8.174 7.361 0.813 RESID 49 (T): N 115.040 115.040 119.178 -4.138 RESID 49 (T): HA 4.188 4.188 4.060 0.128 RESID 49 (T): C 175.500 175.500 175.577 -0.077 RESID 49 (T): CA 62.578 62.578 63.023 -0.445 RESID 49 (T): CB 69.866 69.866 69.357 0.509 RESID 49 (T): H 8.251 8.251 8.409 -0.158 RESID 50 (G): N 111.084 111.084 116.011 -4.927 RESID 50 (G): CA 45.502 45.502 44.956 0.546 RESID 50 (G): H 7.848 7.848 9.836 -1.988 RESID 51 (G): N 109.185 109.185 108.941 0.244 RESID 51 (G): CA 45.027 45.027 44.506 0.521 RESID 51 (G): H 8.053 8.053 7.857 0.196 RESID 52 (E): N 121.293 121.293 118.342 2.951 RESID 52 (E): HA 4.180 4.180 3.680 0.500 RESID 52 (E): C 176.300 176.300 174.825 1.475 RESID 52 (E): CA 56.886 56.886 58.667 -1.781 RESID 52 (E): CB 30.180 30.180 28.502 1.679 RESID 52 (E): H 8.283 8.283 8.009 0.274 RESID 53 (D): N 123.950 123.950 120.022 3.928 RESID 53 (D): HA 4.619 4.619 4.072 0.547 RESID 53 (D): C 176.200 176.200 175.317 0.883 RESID 53 (D): CA 54.205 54.205 53.424 0.781 RESID 53 (D): CB 41.734 41.734 41.987 -0.253 RESID 53 (D): H 8.653 8.653 7.736 0.917 RESID 54 (A): N 125.053 125.053 128.142 -3.089 RESID 54 (A): HA 4.090 4.090 4.319 -0.229 RESID 54 (A): C 170.500 170.500 178.924 -8.424 RESID 54 (A): CA 55.025 55.025 53.867 1.158 RESID 54 (A): CB 18.681 18.681 19.467 -0.786 RESID 54 (A): H 8.274 8.274 8.676 -0.402 RESID 55 (Q): N 119.004 119.004 119.456 -0.452 RESID 55 (Q): HA 4.059 4.059 4.095 -0.036 RESID 55 (Q): C 178.700 178.700 178.173 0.527 RESID 55 (Q): CA 58.824 58.824 58.859 -0.035 RESID 55 (Q): CB 28.216 28.216 28.830 -0.614 RESID 55 (Q): H 8.223 8.223 8.542 -0.319 RESID 56 (Y): N 120.546 120.546 120.533 0.013 RESID 56 (Y): HA 4.151 4.151 4.098 0.053 RESID 56 (Y): C 176.600 176.600 177.459 -0.859 RESID 56 (Y): CA 60.802 60.802 59.569 1.233 RESID 56 (Y): CB 37.560 37.560 38.228 -0.668 RESID 56 (Y): H 8.210 8.210 8.945 -0.735 RESID 57 (D): N 119.988 119.988 119.456 0.532 RESID 57 (D): HA 3.835 3.835 4.241 -0.406 RESID 57 (D): C 178.100 178.100 178.409 -0.309 RESID 57 (D): CA 58.013 58.013 58.494 -0.481 RESID 57 (D): CB 40.070 40.070 40.293 -0.223 RESID 57 (D): H 8.399 8.399 8.020 0.379 RESID 58 (A): N 120.051 120.051 121.255 -1.204 RESID 58 (A): HA 4.055 4.055 4.165 -0.110 RESID 58 (A): C 170.300 170.300 178.984 -8.684 RESID 58 (A): CA 55.069 55.069 54.857 0.212 RESID 58 (A): CB 17.960 17.960 18.799 -0.839 RESID 58 (A): H 7.311 7.311 8.005 -0.694 RESID 59 (I): N 120.713 120.713 118.229 2.484 RESID 59 (I): HA 3.673 3.673 3.930 -0.257 RESID 59 (I): C 177.900 177.900 177.479 0.421 RESID 59 (I): CA 65.433 65.433 64.493 0.940 RESID 59 (I): CB 38.891 38.891 38.455 0.437 RESID 59 (I): H 7.491 7.491 7.773 -0.282 RESID 60 (Y): N 120.054 120.054 120.851 -0.797 RESID 60 (Y): HA 3.616 3.616 4.104 -0.488 RESID 60 (Y): C 178.300 178.300 177.400 0.900 RESID 60 (Y): CA 62.789 62.789 61.353 1.436 RESID 60 (Y): CB 37.908 37.908 38.069 -0.161 RESID 60 (Y): H 8.579 8.579 9.079 -0.500 RESID 61 (N): N 118.196 118.196 117.029 1.167 RESID 61 (N): HA 4.069 4.069 4.256 -0.187 RESID 61 (N): C 177.400 177.400 176.971 0.429 RESID 61 (N): CA 56.137 56.137 56.430 -0.293 RESID 61 (N): CB 37.892 37.892 38.593 -0.701 RESID 61 (N): H 8.423 8.423 8.301 0.122 RESID 62 (N): N 119.601 119.601 117.084 2.517 RESID 62 (N): HA 4.386 4.386 4.514 -0.128 RESID 62 (N): CA 55.792 55.792 55.305 0.487 RESID 62 (N): CB 38.785 38.785 38.662 0.123 RESID 62 (N): H 7.842 7.842 7.750 0.092 RESID 63 (V): N 119.736 119.736 118.519 1.217 RESID 63 (V): HA 3.578 3.578 3.962 -0.384 RESID 63 (V): CA 65.435 65.435 64.304 1.131 RESID 63 (V): CB 31.940 31.940 32.702 -0.762 RESID 63 (V): H 8.236 8.236 8.059 0.177 RESID 64 (T): N 106.873 106.873 113.784 -6.911 RESID 64 (T): HA 3.741 3.741 4.627 -0.885 RESID 64 (T): C 176.700 176.700 174.347 2.353 RESID 64 (T): CA 63.553 63.553 59.942 3.611 RESID 64 (T): CB 69.964 69.964 68.123 1.841 RESID 64 (T): H 7.489 7.489 7.737 -0.248 RESID 65 (K): N 117.048 117.048 126.944 -9.896 RESID 65 (K): HA 3.834 3.834 4.386 -0.552 RESID 65 (K): C 176.900 176.900 177.616 -0.716 RESID 65 (K): CA 57.080 57.080 55.651 1.429 RESID 65 (K): CB 30.114 30.114 29.877 0.238 RESID 65 (K): H 7.486 7.486 8.285 -0.799 RESID 66 (G): N 105.864 105.864 113.218 -7.354 RESID 66 (G): C 175.300 175.300 173.580 1.720 RESID 66 (G): CA 45.113 45.113 45.541 -0.428 RESID 66 (G): H 7.916 7.916 8.381 -0.465 RESID 67 (E): N 120.432 120.432 121.740 -1.308 RESID 67 (E): HA 4.199 4.199 4.517 -0.318 RESID 67 (E): C 175.900 175.900 174.988 0.912 RESID 67 (E): CA 56.148 56.148 54.583 1.565 RESID 67 (E): CB 30.096 30.096 31.930 -1.834 RESID 67 (E): H 7.497 7.497 7.513 -0.016 RESID 68 (N): N 119.053 119.053 120.885 -1.832 RESID 68 (N): HA 4.684 4.684 4.470 0.214 RESID 68 (N): C 174.600 174.600 175.253 -0.653 RESID 68 (N): CA 53.020 53.020 53.362 -0.342 RESID 68 (N): CB 37.355 37.355 39.632 -2.277 RESID 68 (N): H 8.575 8.575 8.429 0.146 RESID 69 (G): N 110.097 110.097 107.329 2.768 RESID 69 (G): C 171.800 171.800 173.993 -2.193 RESID 69 (G): CA 43.903 43.903 44.734 -0.831 RESID 69 (G): H 7.195 7.195 8.944 -1.749 RESID 70 (V): N 121.816 121.816 119.947 1.869 RESID 70 (V): HA 3.542 3.542 4.372 -0.830 RESID 70 (V): C 175.200 175.200 174.442 0.758 RESID 70 (V): CA 62.807 62.807 60.463 2.344 RESID 70 (V): CB 32.625 32.625 29.834 2.791 RESID 70 (V): H 9.166 9.166 7.986 1.180 RESID 71 (S): N 124.469 124.469 122.518 1.951 RESID 71 (S): HA 4.719 4.719 4.767 -0.048 RESID 71 (S): C 174.700 174.700 175.948 -1.248 RESID 71 (S): CA 56.645 56.645 56.191 0.454 RESID 71 (S): CB 65.072 65.072 65.565 -0.493 RESID 71 (S): H 8.748 8.748 7.641 1.107 RESID 72 (F): N 123.011 123.011 117.448 5.563 RESID 72 (F): HA 3.637 3.637 4.352 -0.715 RESID 72 (F): C 176.800 176.800 176.166 0.634 RESID 72 (F): CA 61.722 61.722 60.023 1.699 RESID 72 (F): CB 38.009 38.009 38.545 -0.536 RESID 72 (F): H 9.167 9.167 8.882 0.285 RESID 73 (D): N 116.787 116.787 120.402 -3.615 RESID 73 (D): HA 3.941 3.941 4.279 -0.338 RESID 73 (D): C 178.900 178.900 177.995 0.905 RESID 73 (D): CA 57.564 57.564 56.574 0.990 RESID 73 (D): CB 40.400 40.400 41.224 -0.824 RESID 73 (D): H 8.256 8.256 7.158 1.098 RESID 74 (N): N 119.445 119.445 118.603 0.842 RESID 74 (N): HA 4.452 4.452 4.358 0.094 RESID 74 (N): C 177.600 177.600 177.710 -0.110 RESID 74 (N): CA 55.282 55.282 56.130 -0.848 RESID 74 (N): CB 37.071 37.071 38.807 -1.736 RESID 74 (N): H 7.566 7.566 7.469 0.097 RESID 75 (Y): N 125.730 125.730 121.742 3.988 RESID 75 (Y): HA 3.835 3.835 4.120 -0.285 RESID 75 (Y): C 176.200 176.200 177.628 -1.428 RESID 75 (Y): CA 62.040 62.040 62.165 -0.125 RESID 75 (Y): CB 38.956 38.956 38.593 0.363 RESID 75 (Y): H 8.566 8.566 8.500 0.066 RESID 76 (V): N 119.563 119.563 118.537 1.026 RESID 76 (V): HA 2.514 2.514 3.438 -0.924 RESID 76 (V): C 177.100 177.100 177.681 -0.581 RESID 76 (V): CA 66.698 66.698 66.821 -0.123 RESID 76 (V): CB 31.477 31.477 30.939 0.538 RESID 76 (V): H 8.183 8.183 7.752 0.431 RESID 77 (Q): N 116.604 116.604 119.909 -3.305 RESID 77 (Q): HA 3.666 3.666 3.927 -0.261 RESID 77 (Q): C 177.700 177.700 178.256 -0.556 RESID 77 (Q): CA 58.942 58.942 59.291 -0.349 RESID 77 (Q): CB 28.026 28.026 28.660 -0.634 RESID 77 (Q): H 7.252 7.252 8.099 -0.847 RESID 78 (Y): N 119.637 119.637 120.555 -0.918 RESID 78 (Y): HA 4.089 4.089 4.308 -0.219 RESID 78 (Y): C 177.300 177.300 177.728 -0.428 RESID 78 (Y): CA 61.104 61.104 61.157 -0.054 RESID 78 (Y): CB 38.676 38.676 38.730 -0.054 RESID 78 (Y): H 7.546 7.546 7.728 -0.182 RESID 79 (M): N 117.108 117.108 118.028 -0.920 RESID 79 (M): HA 3.733 3.733 4.010 -0.277 RESID 79 (M): C 169.500 169.500 178.115 -8.615 RESID 79 (M): CA 55.881 55.881 56.566 -0.685 RESID 79 (M): CB 31.061 31.061 31.747 -0.686 RESID 79 (M): H 8.167 8.167 8.474 -0.307 RESID 80 (K): N 120.568 120.568 119.448 1.120 RESID 80 (K): HA 3.958 3.958 4.474 -0.516 RESID 80 (K): C 178.100 178.100 177.927 0.173 RESID 80 (K): CA 58.844 58.844 57.938 0.906 RESID 80 (K): CB 32.027 32.027 32.557 -0.530 RESID 80 (K): H 8.287 8.287 8.120 0.167 RESID 81 (E): N 119.434 119.434 120.823 -1.389 RESID 81 (E): HA 3.987 3.987 4.137 -0.150 RESID 81 (E): C 178.400 178.400 178.270 0.130 RESID 81 (E): CA 58.205 58.205 58.896 -0.691 RESID 81 (E): CB 29.297 29.297 29.560 -0.263 RESID 81 (E): H 7.466 7.466 7.363 0.103 RESID 82 (K): N 119.075 119.075 119.228 -0.153 RESID 82 (K): HA 3.944 3.944 3.934 0.010 RESID 82 (K): CA 56.567 56.567 57.481 -0.914 RESID 82 (K): CB 31.055 31.055 31.244 -0.188 RESID 82 (K): H 7.665 7.665 8.159 -0.494 RESID 83 (N): N 118.984 118.984 118.933 0.051 RESID 83 (N): HA 4.533 4.533 4.600 -0.067 RESID 83 (N): C 177.400 177.400 177.373 0.027 RESID 83 (N): CA 54.286 54.286 55.388 -1.102 RESID 83 (N): CB 39.094 39.094 38.178 0.916 RESID 83 (N): H 7.873 7.873 8.099 -0.226 RESID 84 (D): N 121.016 121.016 120.452 0.564 RESID 84 (D): HA 4.482 4.482 4.407 0.075 RESID 84 (D): CA 54.956 54.956 56.415 -1.459 RESID 84 (D): CB 40.994 40.994 40.953 0.041 RESID 84 (D): H 7.934 7.934 7.897 0.037 RESID 85 (E): N 120.466 120.466 115.999 4.467 RESID 85 (E): HA 4.107 4.107 4.273 -0.166 RESID 85 (E): CA 56.722 56.722 56.352 0.370 RESID 85 (E): CB 30.231 30.231 29.400 0.831 RESID 85 (E): H 7.866 7.866 7.833 0.033 RESID 86 (N): N 120.117 120.117 119.754 0.363 RESID 86 (N): HA 4.752 4.752 5.058 -0.306 RESID 86 (N): CA 51.239 51.239 51.738 -0.499 RESID 86 (N): CB 38.680 38.680 38.673 0.007 RESID 86 (N): H 8.025 8.025 7.348 0.677 RESID 87 (P): HA 4.358 4.358 4.256 0.102 RESID 87 (P): CA 62.726 62.726 63.673 -0.947 RESID 87 (P): CB 31.865 31.865 31.907 -0.042 RESID 88 (S): N 117.728 117.728 115.731 1.997 RESID 88 (S): CA 56.104 56.104 56.603 -0.499 RESID 88 (S): CB 63.529 63.529 62.658 0.871 RESID 88 (S): H 8.127 8.127 8.910 -0.783 RESID 89 (P): HA 4.118 4.118 4.585 -0.467 RESID 89 (P): C 178.100 178.100 176.977 1.123 RESID 89 (P): CA 65.267 65.267 63.047 2.220 RESID 89 (P): CB 31.768 31.768 30.968 0.799 RESID 90 (E): N 118.598 118.598 119.896 -1.298 RESID 90 (E): HA 4.013 4.013 4.084 -0.071 RESID 90 (E): C 178.500 178.500 178.114 0.386 RESID 90 (E): CA 59.204 59.204 59.093 0.111 RESID 90 (E): CB 29.188 29.188 28.012 1.176 RESID 90 (E): H 8.457 8.457 7.841 0.616 RESID 91 (Q): N 120.629 120.629 119.142 1.487 RESID 91 (Q): HA 4.060 4.060 4.121 -0.061 RESID 91 (Q): C 178.200 178.200 178.599 -0.399 RESID 91 (Q): CA 57.928 57.928 57.340 0.588 RESID 91 (Q): CB 28.938 28.938 27.714 1.224 RESID 91 (Q): H 7.823 7.823 8.202 -0.379 RESID 92 (L): N 120.262 120.262 119.170 1.092 RESID 92 (L): HA 3.701 3.701 3.698 0.003 RESID 92 (L): C 177.700 177.700 177.654 0.046 RESID 92 (L): CA 57.184 57.184 57.202 -0.018 RESID 92 (L): CB 41.137 41.137 40.904 0.233 RESID 92 (L): H 7.962 7.962 7.805 0.157 RESID 93 (N): N 117.378 117.378 118.034 -0.656 RESID 93 (N): HA 4.401 4.401 4.736 -0.335 RESID 93 (N): C 177.600 177.600 177.734 -0.134 RESID 93 (N): CA 56.630 56.630 57.077 -0.446 RESID 93 (N): CB 38.732 38.732 38.719 0.013 RESID 93 (N): H 8.258 8.258 8.316 -0.058 RESID 94 (E): N 120.196 120.196 119.663 0.533 RESID 94 (E): HA 4.032 4.032 4.158 -0.126 RESID 94 (E): C 178.800 178.800 179.166 -0.366 RESID 94 (E): CA 59.097 59.097 58.813 0.284 RESID 94 (E): CB 29.446 29.446 29.719 -0.273 RESID 94 (E): H 7.732 7.732 7.990 -0.258 RESID 95 (I): N 120.690 120.690 120.798 -0.108 RESID 95 (I): HA 3.746 3.746 3.627 0.119 RESID 95 (I): C 178.500 178.500 177.939 0.561 RESID 95 (I): CA 64.361 64.361 63.922 0.439 RESID 95 (I): CB 38.351 38.351 36.594 1.757 RESID 95 (I): H 7.655 7.655 7.315 0.340 RESID 96 (F): N 119.593 119.593 116.681 2.912 RESID 96 (F): HA 4.208 4.208 3.879 0.329 RESID 96 (F): C 177.500 177.500 177.516 -0.016 RESID 96 (F): CA 58.841 58.841 61.496 -2.655 RESID 96 (F): CB 37.592 37.592 37.396 0.196 RESID 96 (F): H 8.372 8.372 7.856 0.516 RESID 97 (S): N 113.979 113.979 111.502 2.477 RESID 97 (S): HA 4.131 4.131 4.223 -0.092 RESID 97 (S): C 175.900 175.900 175.372 0.528 RESID 97 (S): CA 61.348 61.348 59.792 1.556 RESID 97 (S): CB 63.133 63.133 62.268 0.865 RESID 97 (S): H 8.066 8.066 8.000 0.066 RESID 98 (T): N 114.590 114.590 118.051 -3.461 RESID 98 (T): HA 4.218 4.218 4.292 -0.074 RESID 98 (T): C 176.000 176.000 175.588 0.412 RESID 98 (T): CA 64.178 64.178 65.397 -1.219 RESID 98 (T): CB 69.359 69.359 69.425 -0.066 RESID 98 (T): H 7.558 7.558 7.520 0.038 RESID 99 (I): N 119.971 119.971 120.091 -0.120 RESID 99 (I): HA 4.022 4.022 3.999 0.023 RESID 99 (I): C 176.200 176.200 177.391 -1.191 RESID 99 (I): CA 62.832 62.832 63.380 -0.548 RESID 99 (I): CB 38.723 38.723 38.052 0.671 RESID 99 (I): H 7.710 7.710 7.972 -0.262 RESID 100 (A): N 124.270 124.270 123.148 1.122 RESID 100 (A): HA 4.118 4.118 4.180 -0.062 RESID 100 (A): CA 52.661 52.661 52.446 0.215 RESID 100 (A): CB 18.923 18.923 18.325 0.598 RESID 100 (A): H 8.022 8.022 7.804 0.218 RESID 101 (A): N 121.274 121.274 120.401 0.873 RESID 101 (A): HA 4.109 4.109 3.986 0.123 RESID 101 (A): CA 53.408 53.408 53.311 0.097 RESID 101 (A): CB 18.232 18.232 17.686 0.546 RESID 101 (A): H 7.453 7.453 7.864 -0.411 RESID 102 (G): N 108.895 108.895 111.401 -2.506 RESID 102 (G): C 174.400 174.400 174.435 -0.035 RESID 102 (G): CA 45.494 45.494 45.175 0.319 RESID 102 (G): H 8.505 8.505 8.792 -0.287 RESID 103 (K): N 120.273 120.273 120.917 -0.644 RESID 103 (K): HA 4.492 4.492 4.812 -0.320 RESID 103 (K): C 176.400 176.400 175.562 0.838 RESID 103 (K): CA 55.928 55.928 54.515 1.413 RESID 103 (K): CB 33.927 33.927 34.108 -0.181 RESID 103 (K): H 7.840 7.840 8.021 -0.181 RESID 104 (D): N 120.706 120.706 119.017 1.689 RESID 104 (D): HA 4.499 4.499 4.653 -0.154 RESID 104 (D): C 175.300 175.300 176.542 -1.242 RESID 104 (D): CA 54.989 54.989 55.734 -0.745 RESID 104 (D): CB 41.292 41.292 41.702 -0.410 RESID 104 (D): H 8.533 8.533 8.758 -0.225 RESID 105 (S): N 111.957 111.957 114.810 -2.853 RESID 105 (S): HA 4.798 4.798 5.191 -0.393 RESID 105 (S): C 174.400 174.400 173.400 1.000 RESID 105 (S): CA 57.085 57.085 57.354 -0.269 RESID 105 (S): CB 64.825 64.825 66.281 -1.456 RESID 105 (S): H 7.593 7.593 7.726 -0.133 RESID 106 (I): N 117.998 117.998 125.311 -7.313 RESID 106 (I): HA 4.881 4.881 4.570 0.311 RESID 106 (I): CA 58.828 58.828 59.457 -0.629 RESID 106 (I): CB 41.368 41.368 40.385 0.983 RESID 106 (I): H 8.603 8.603 8.979 -0.376 RESID 107 (T): HA 4.861 4.861 4.197 0.664 RESID 107 (T): CA 59.889 59.889 60.550 -0.661 RESID 107 (T): CB 72.297 72.297 69.913 2.384 RESID 108 (E): N 122.308 122.308 122.015 0.293 RESID 108 (E): HA 3.977 3.977 4.113 -0.136 RESID 108 (E): CA 60.890 60.890 60.476 0.414 RESID 108 (E): CB 29.526 29.526 29.539 -0.013 RESID 108 (E): H 9.466 9.466 9.350 0.116 RESID 109 (T): N 115.054 115.054 114.178 0.876 RESID 109 (T): HA 3.996 3.996 4.064 -0.068 RESID 109 (T): CA 66.447 66.447 66.780 -0.333 RESID 109 (T): CB 68.440 68.440 68.504 -0.063 RESID 109 (T): H 8.056 8.056 8.402 -0.346 RESID 110 (D): N 122.782 122.782 120.886 1.896 RESID 110 (D): HA 4.239 4.239 4.487 -0.248 RESID 110 (D): CA 57.660 57.660 56.614 1.046 RESID 110 (D): CB 41.009 41.009 41.123 -0.114 RESID 110 (D): H 7.724 7.724 7.618 0.106 RESID 111 (M): N 118.815 118.815 118.620 0.195 RESID 111 (M): HA 3.697 3.697 4.296 -0.599 RESID 111 (M): CA 60.349 60.349 59.250 1.099 RESID 111 (M): CB 34.330 34.330 33.314 1.016 RESID 111 (M): H 7.838 7.838 7.945 -0.107 RESID 112 (Q): N 119.936 119.936 119.637 0.299 RESID 112 (Q): HA 4.003 4.003 4.288 -0.285 RESID 112 (Q): CA 58.941 58.941 58.787 0.154 RESID 112 (Q): CB 28.308 28.308 28.763 -0.455 RESID 112 (Q): H 8.306 8.306 8.598 -0.292 RESID 113 (K): N 122.060 122.060 116.163 5.897 RESID 113 (K): HA 3.978 3.978 4.238 -0.260 RESID 113 (K): CA 58.991 58.991 56.863 2.128 RESID 113 (K): CB 32.169 32.169 32.675 -0.506 RESID 113 (K): H 8.372 8.372 7.603 0.769 RESID 114 (A): N 119.673 119.673 119.966 -0.293 RESID 114 (A): HA 4.253 4.253 4.355 -0.102 RESID 114 (A): C 177.400 177.400 178.042 -0.642 RESID 114 (A): CA 52.116 52.116 51.979 0.137 RESID 114 (A): CB 19.202 19.202 18.137 1.065 RESID 114 (A): H 7.403 7.403 7.446 -0.043 RESID 115 (G): N 131.200 131.200 107.064 24.136 RESID 115 (G): C 175.300 175.300 174.773 0.527 RESID 115 (G): CA 45.484 45.484 44.977 0.507 RESID 115 (G): H 7.735 7.735 7.583 0.152 RESID 116 (M): N 118.811 118.811 121.691 -2.880 RESID 116 (M): HA 4.225 4.225 4.511 -0.286 RESID 116 (M): C 175.600 175.600 176.119 -0.519 RESID 116 (M): CA 56.950 56.950 53.734 3.216 RESID 116 (M): CB 33.851 33.851 31.481 2.370 RESID 116 (M): H 7.489 7.489 7.662 -0.173 RESID 117 (S): N 118.393 118.393 121.297 -2.904 RESID 117 (S): HA 4.374 4.374 4.256 0.118 RESID 117 (S): C 174.800 174.800 175.802 -1.002 RESID 117 (S): CA 56.930 56.930 58.218 -1.288 RESID 117 (S): CB 65.623 65.623 64.476 1.147 RESID 117 (S): H 8.537 8.537 8.760 -0.223 RESID 118 (A): N 124.185 124.185 129.182 -4.997 RESID 118 (A): HA 3.946 3.946 4.113 -0.167 RESID 118 (A): C 170.200 170.200 179.097 -8.897 RESID 118 (A): CA 55.627 55.627 54.661 0.966 RESID 118 (A): CB 17.964 17.964 18.785 -0.821 RESID 118 (A): H 8.824 8.824 8.842 -0.018 RESID 119 (E): N 117.484 117.484 116.988 0.496 RESID 119 (E): HA 3.954 3.954 3.975 -0.021 RESID 119 (E): C 169.700 169.700 178.720 -9.020 RESID 119 (E): CA 60.016 60.016 58.721 1.294 RESID 119 (E): CB 28.990 28.990 29.188 -0.198 RESID 119 (E): H 8.747 8.747 7.825 0.922 RESID 120 (Q): N 121.575 121.575 118.503 3.072 RESID 120 (Q): HA 3.932 3.932 4.349 -0.417 RESID 120 (Q): C 177.900 177.900 177.948 -0.048 RESID 120 (Q): CA 59.022 59.022 57.059 1.963 RESID 120 (Q): CB 28.870 28.870 29.054 -0.184 RESID 120 (Q): H 7.716 7.716 7.787 -0.071 RESID 121 (I): N 120.829 120.829 120.945 -0.116 RESID 121 (I): HA 3.511 3.511 3.702 -0.191 RESID 121 (I): CA 65.948 65.948 64.109 1.839 RESID 121 (I): CB 38.026 38.026 36.639 1.387 RESID 121 (I): H 8.282 8.282 7.487 0.795 RESID 122 (E): N 119.183 119.183 119.810 -0.627 RESID 122 (E): HA 3.760 3.760 3.973 -0.213 RESID 122 (E): C 178.900 178.900 178.792 0.108 RESID 122 (E): CA 59.188 59.188 58.979 0.209 RESID 122 (E): CB 28.963 28.963 29.207 -0.244 RESID 122 (E): H 8.192 8.192 7.945 0.247 RESID 123 (Y): N 120.766 120.766 119.891 0.875 RESID 123 (Y): HA 4.010 4.010 4.282 -0.272 RESID 123 (Y): C 177.700 177.700 177.624 0.076 RESID 123 (Y): CA 61.797 61.797 61.191 0.606 RESID 123 (Y): CB 37.919 37.919 38.745 -0.826 RESID 123 (Y): H 7.637 7.637 7.730 -0.093 RESID 124 (V): N 122.269 122.269 119.221 3.048 RESID 124 (V): HA 3.139 3.139 3.357 -0.218 RESID 124 (V): C 170.900 170.900 177.845 -6.945 RESID 124 (V): CA 67.172 67.172 66.236 0.936 RESID 124 (V): CB 31.308 31.308 30.631 0.677 RESID 124 (V): H 7.976 7.976 8.317 -0.341 RESID 125 (K): N 117.140 117.140 117.513 -0.373 RESID 125 (K): HA 3.189 3.189 4.111 -0.922 RESID 125 (K): CA 58.878 58.878 58.527 0.351 RESID 125 (K): CB 32.179 32.179 31.966 0.213 RESID 125 (K): H 7.967 7.967 7.842 0.125 RESID 126 (A): N 118.076 118.076 120.751 -2.675 RESID 126 (A): HA 4.174 4.174 4.236 -0.062 RESID 126 (A): C 178.500 178.500 178.583 -0.083 RESID 126 (A): CA 52.910 52.910 53.760 -0.849 RESID 126 (A): CB 19.425 19.425 18.729 0.696 RESID 126 (A): H 7.386 7.386 7.498 -0.112 RESID 127 (N): N 114.608 114.608 115.832 -1.224 RESID 127 (N): HA 4.647 4.647 4.543 0.104 RESID 127 (N): C 173.900 173.900 175.230 -1.330 RESID 127 (N): CA 54.749 54.749 54.047 0.702 RESID 127 (N): CB 41.696 41.696 39.731 1.965 RESID 127 (N): H 7.276 7.276 7.738 -0.462 RESID 128 (L): N 122.909 122.909 122.040 0.869 RESID 128 (L): HA 4.529 4.529 4.825 -0.296 RESID 128 (L): CA 53.867 53.867 51.863 2.004 RESID 128 (L): CB 41.539 41.539 42.175 -0.635 RESID 128 (L): H 7.985 7.985 7.955 0.030 RESID 129 (P): HA 4.448 4.448 4.454 -0.006 RESID 129 (P): C 177.500 177.500 176.577 0.923 RESID 129 (P): CA 62.193 62.193 62.600 -0.407 RESID 129 (P): CB 32.142 32.142 32.333 -0.191 RESID 130 (Q): N 122.257 122.257 124.632 -2.375 RESID 130 (Q): HA 4.110 4.110 4.673 -0.563 RESID 130 (Q): CA 56.201 56.201 55.410 0.791 RESID 130 (Q): CB 30.013 30.013 29.284 0.729 RESID 130 (Q): H 8.493 8.493 8.639 -0.146 RESID 131 (K): N 125.905 125.905 126.852 -0.947 RESID 131 (K): HA 4.181 4.181 4.352 -0.171 RESID 131 (K): C 176.400 176.400 177.145 -0.745 RESID 131 (K): CA 56.137 56.137 55.734 0.403 RESID 131 (K): CB 35.078 35.078 31.153 3.925 RESID 131 (K): H 8.180 8.180 8.575 -0.395 RESID 132 (G): N 123.073 123.073 114.926 8.147 RESID 132 (G): H 8.071 8.071 8.380 -0.309 RESID 133 (D): CA 54.013 54.013 53.494 0.519 RESID 133 (D): CB 40.622 40.622 42.348 -1.726 RESID 134 (G): N 108.689 108.689 108.840 -0.151 RESID 134 (G): CA 45.194 45.194 44.569 0.625 RESID 134 (G): H 7.729 7.729 7.716 0.013 RESID 135 (Y): HA 4.723 4.723 4.824 -0.101 RESID 135 (Y): C 175.300 175.300 175.696 -0.396 RESID 135 (Y): CA 58.138 58.138 56.378 1.760 RESID 135 (Y): CB 40.943 40.943 38.510 2.433 RESID 136 (D): N 122.768 122.768 125.367 -2.599 RESID 136 (D): HA 4.547 4.547 4.817 -0.270 RESID 136 (D): C 175.100 175.100 177.157 -2.057 RESID 136 (D): CA 52.882 52.882 53.824 -0.942 RESID 136 (D): CB 41.308 41.308 41.196 0.112 RESID 136 (D): H 8.737 8.737 8.738 -0.001 RESID 137 (Y): N 124.052 124.052 124.702 -0.650 RESID 137 (Y): HA 4.218 4.218 4.400 -0.182 RESID 137 (Y): C 176.000 176.000 175.455 0.545 RESID 137 (Y): CA 58.786 58.786 57.955 0.831 RESID 137 (Y): CB 38.481 38.481 37.131 1.350 RESID 137 (Y): H 7.526 7.526 8.125 -0.599 RESID 138 (A): N 124.484 124.484 123.814 0.670 RESID 138 (A): HA 3.867 3.867 3.994 -0.128 RESID 138 (A): CA 54.520 54.520 54.283 0.237 RESID 138 (A): CB 18.142 18.142 17.537 0.605 RESID 138 (A): H 7.839 7.839 7.850 -0.011 RESID 139 (A): N 119.418 119.418 121.575 -2.157 RESID 139 (A): HA 4.070 4.070 4.140 -0.070 RESID 139 (A): CA 53.304 53.304 54.783 -1.479 RESID 139 (A): CB 18.856 18.856 18.198 0.658 RESID 139 (A): H 7.632 7.632 8.061 -0.429 RESID 140 (W): N 119.411 119.411 121.277 -1.866 RESID 140 (W): HA 4.443 4.443 4.349 0.094 RESID 140 (W): C 169.900 169.900 178.740 -8.840 RESID 140 (W): CA 58.403 58.403 60.834 -2.431 RESID 140 (W): CB 30.053 30.053 29.363 0.690 RESID 140 (W): H 7.618 7.618 7.625 -0.007 RESID 141 (V): N 119.003 119.003 119.919 -0.916 RESID 141 (V): HA 3.788 3.788 3.399 0.389 RESID 141 (V): C 177.600 177.600 176.769 0.831 RESID 141 (V): CA 62.843 62.843 64.365 -1.522 RESID 141 (V): CB 32.438 32.438 31.528 0.910 RESID 141 (V): H 7.715 7.715 8.130 -0.415 RESID 142 (K): N 123.396 123.396 118.438 4.958 RESID 142 (K): HA 4.183 4.183 4.288 -0.105 RESID 142 (K): CA 56.610 56.610 55.270 1.340 RESID 142 (K): CB 32.952 32.952 32.186 0.766 RESID 142 (K): H 7.655 7.655 7.759 -0.104 RESID 143 (T): N 114.838 114.838 118.373 -3.535 RESID 143 (T): HA 4.262 4.262 4.116 0.146 RESID 143 (T): CA 61.601 61.601 64.602 -3.001 RESID 143 (T): CB 69.843 69.843 67.718 2.126 RESID 143 (T): H 7.904 7.904 7.576 0.328 N HA C CA CB H RESID 3 (S): 1.428 ----- 1.089 -3.184 -1.200 -0.596 RESID 4 (S): 2.414 -0.227 -0.428 1.136 0.165 -0.195 RESID 5 (G): -0.394 ----- 2.022 0.476 ----- -0.202 RESID 6 (V): -1.510 -0.025 ----- 0.000 1.040 0.065 RESID 7 (T): -0.157 -0.305 ----- 2.238 0.150 0.024 RESID 8 (A): 0.024 -0.216 ----- 0.288 -0.899 -0.008 RESID 9 (E): 0.642 -0.022 -9.656 0.243 0.082 0.259 RESID 10 (Q): 2.072 -0.520 -0.804 -0.592 0.257 0.120 RESID 11 (M): 3.255 -0.347 1.074 0.347 -1.081 0.202 RESID 12 (Q): 2.839 -0.095 0.287 0.808 -1.501 0.038 RESID 13 (E): 0.786 -0.095 -8.849 0.645 -0.614 -0.557 RESID 14 (F): -0.229 0.423 0.630 -1.988 -1.268 -0.208 RESID 15 (K): 2.453 2.184 0.419 0.321 0.595 1.363 RESID 16 (Q): 0.446 0.177 -9.174 1.353 0.526 0.400 RESID 17 (S): -1.589 -0.027 -1.651 -0.085 0.039 -0.012 RESID 18 (F): 4.077 -1.291 -0.468 4.062 2.132 0.838 RESID 19 (D): -6.343 -0.069 0.431 -0.965 -0.542 0.206 RESID 20 (A): 0.440 -0.173 -9.108 0.107 -0.613 -0.367 RESID 21 (F): -1.396 -0.350 0.107 0.740 -0.117 -0.313 RESID 22 (D): 2.529 -0.589 1.980 -0.499 -6.000 -0.340 RESID 23 (G): 5.393 ----- -0.228 1.753 ----- -1.093 RESID 24 (N): -3.929 -0.195 -0.382 -1.924 -3.509 -1.088 RESID 25 (H): -5.322 -0.071 -1.328 -0.433 -1.540 -1.042 RESID 26 (D): -3.326 0.106 ----- -1.571 1.626 -0.483 RESID 27 (G): 7.638 ----- -0.214 0.584 ----- 1.930 RESID 28 (I): 3.905 0.390 3.143 -0.266 1.680 0.693 RESID 29 (L): 5.810 1.087 1.072 -0.174 -5.243 0.506 RESID 30 (D): 4.781 -0.074 -2.138 -0.588 -2.600 0.737 RESID 31 (K): -6.894 -0.528 -8.548 1.683 0.625 -0.416 RESID 32 (L): 2.059 0.101 -1.920 -0.154 -0.529 -0.971 RESID 33 (E): 6.926 -0.181 ----- 1.691 2.095 0.690 RESID 34 (F): -4.394 -0.177 -0.479 0.467 -2.462 0.795 RESID 35 (R): 1.472 -0.231 0.981 0.424 0.119 -1.197 RESID 36 (S): 0.482 -0.232 ----- 0.485 -0.228 0.342 RESID 37 (C): 2.891 -0.465 ----- -2.683 -0.768 -0.484 RESID 38 (L): -1.639 -0.008 -7.883 0.881 0.247 0.148 RESID 39 (S): -0.540 -0.604 1.018 0.793 -0.770 0.196 RESID 40 (S): -0.031 -0.034 -0.208 0.219 -0.291 -0.134 RESID 41 (M): -0.992 -0.043 -0.228 0.677 1.562 -0.432 RESID 42 (G): 0.708 ----- 0.835 0.129 ----- -0.157 RESID 43 (L): -1.321 -0.472 -1.091 -0.308 -0.041 -0.473 RESID 44 (I): 1.787 -0.133 0.959 -0.964 -0.451 -0.802 RESID 45 (D): 2.629 -0.340 1.262 1.739 -4.327 0.162 RESID 46 (I): -1.044 -0.133 -0.040 0.935 3.871 -0.581 RESID 47 (D): -1.640 0.003 -0.898 -3.460 -0.402 -0.073 RESID 48 (F): 5.063 -0.418 1.974 3.060 0.663 0.813 RESID 49 (T): -4.138 0.128 -0.077 -0.445 0.509 -0.158 RESID 50 (G): -4.927 ----- ----- 0.546 ----- -1.988 RESID 51 (G): 0.244 ----- ----- 0.521 ----- 0.196 RESID 52 (E): 2.951 0.500 1.475 -1.781 1.679 0.274 RESID 53 (D): 3.928 0.547 0.883 0.781 -0.253 0.917 RESID 54 (A): -3.089 -0.229 -8.424 1.158 -0.786 -0.402 RESID 55 (Q): -0.452 -0.036 0.527 -0.035 -0.614 -0.319 RESID 56 (Y): 0.013 0.053 -0.859 1.233 -0.668 -0.735 RESID 57 (D): 0.532 -0.406 -0.309 -0.481 -0.223 0.379 RESID 58 (A): -1.204 -0.110 -8.684 0.212 -0.839 -0.694 RESID 59 (I): 2.484 -0.257 0.421 0.940 0.437 -0.282 RESID 60 (Y): -0.797 -0.488 0.900 1.436 -0.161 -0.500 RESID 61 (N): 1.167 -0.187 0.429 -0.293 -0.701 0.122 RESID 62 (N): 2.517 -0.128 ----- 0.487 0.123 0.092 RESID 63 (V): 1.217 -0.384 ----- 1.131 -0.762 0.177 RESID 64 (T): -6.911 -0.885 2.353 3.611 1.841 -0.248 RESID 65 (K): -9.896 -0.552 -0.716 1.429 0.238 -0.799 RESID 66 (G): -7.354 ----- 1.720 -0.428 ----- -0.465 RESID 67 (E): -1.308 -0.318 0.912 1.565 -1.834 -0.016 RESID 68 (N): -1.832 0.214 -0.653 -0.342 -2.277 0.146 RESID 69 (G): 2.768 ----- -2.193 -0.831 ----- -1.749 RESID 70 (V): 1.869 -0.830 0.758 2.344 2.791 1.180 RESID 71 (S): 1.951 -0.048 -1.248 0.454 -0.493 1.107 RESID 72 (F): 5.563 -0.715 0.634 1.699 -0.536 0.285 RESID 73 (D): -3.615 -0.338 0.905 0.990 -0.824 1.098 RESID 74 (N): 0.842 0.094 -0.110 -0.848 -1.736 0.097 RESID 75 (Y): 3.988 -0.285 -1.428 -0.125 0.363 0.066 RESID 76 (V): 1.026 -0.924 -0.581 -0.123 0.538 0.431 RESID 77 (Q): -3.305 -0.261 -0.556 -0.349 -0.634 -0.847 RESID 78 (Y): -0.918 -0.219 -0.428 -0.054 -0.054 -0.182 RESID 79 (M): -0.920 -0.277 -8.615 -0.685 -0.686 -0.307 RESID 80 (K): 1.120 -0.516 0.173 0.906 -0.530 0.167 RESID 81 (E): -1.389 -0.150 0.130 -0.691 -0.263 0.103 RESID 82 (K): -0.153 0.010 ----- -0.914 -0.188 -0.494 RESID 83 (N): 0.051 -0.067 0.027 -1.102 0.916 -0.226 RESID 84 (D): 0.564 0.075 ----- -1.459 0.041 0.037 RESID 85 (E): 4.467 -0.166 ----- 0.370 0.831 0.033 RESID 86 (N): 0.363 -0.306 ----- -0.499 0.007 0.677 RESID 87 (P): ----- 0.102 ----- -0.947 -0.042 ----- RESID 88 (S): 1.997 ----- ----- -0.499 0.871 -0.783 RESID 89 (P): ----- -0.467 1.123 2.220 0.799 ----- RESID 90 (E): -1.298 -0.071 0.386 0.111 1.176 0.616 RESID 91 (Q): 1.487 -0.061 -0.399 0.588 1.224 -0.379 RESID 92 (L): 1.092 0.003 0.046 -0.018 0.233 0.157 RESID 93 (N): -0.656 -0.335 -0.134 -0.446 0.013 -0.058 RESID 94 (E): 0.533 -0.126 -0.366 0.284 -0.273 -0.258 RESID 95 (I): -0.108 0.119 0.561 0.439 1.757 0.340 RESID 96 (F): 2.912 0.329 -0.016 -2.655 0.196 0.516 RESID 97 (S): 2.477 -0.092 0.528 1.556 0.865 0.066 RESID 98 (T): -3.461 -0.074 0.412 -1.219 -0.066 0.038 RESID 99 (I): -0.120 0.023 -1.191 -0.548 0.671 -0.262 RESID 100 (A): 1.122 -0.062 ----- 0.215 0.598 0.218 RESID 101 (A): 0.873 0.123 ----- 0.097 0.546 -0.411 RESID 102 (G): -2.506 ----- -0.035 0.319 ----- -0.287 RESID 103 (K): -0.644 -0.320 0.838 1.413 -0.181 -0.181 RESID 104 (D): 1.689 -0.154 -1.242 -0.745 -0.410 -0.225 RESID 105 (S): -2.853 -0.393 1.000 -0.269 -1.456 -0.133 RESID 106 (I): -7.313 0.311 ----- -0.629 0.983 -0.376 RESID 107 (T): ----- 0.664 ----- -0.661 2.384 ----- RESID 108 (E): 0.293 -0.136 ----- 0.414 -0.013 0.116 RESID 109 (T): 0.876 -0.068 ----- -0.333 -0.063 -0.346 RESID 110 (D): 1.896 -0.248 ----- 1.046 -0.114 0.106 RESID 111 (M): 0.195 -0.599 ----- 1.099 1.016 -0.107 RESID 112 (Q): 0.299 -0.285 ----- 0.154 -0.455 -0.292 RESID 113 (K): 5.897 -0.260 ----- 2.128 -0.506 0.769 RESID 114 (A): -0.293 -0.102 -0.642 0.137 1.065 -0.043 RESID 115 (G): 24.136 ----- 0.527 0.507 ----- 0.152 RESID 116 (M): -2.880 -0.286 -0.519 3.216 2.370 -0.173 RESID 117 (S): -2.904 0.118 -1.002 -1.288 1.147 -0.223 RESID 118 (A): -4.997 -0.167 -8.897 0.966 -0.821 -0.018 RESID 119 (E): 0.496 -0.021 -9.020 1.294 -0.198 0.922 RESID 120 (Q): 3.072 -0.417 -0.048 1.963 -0.184 -0.071 RESID 121 (I): -0.116 -0.191 ----- 1.839 1.387 0.795 RESID 122 (E): -0.627 -0.213 0.108 0.209 -0.244 0.247 RESID 123 (Y): 0.875 -0.272 0.076 0.606 -0.826 -0.093 RESID 124 (V): 3.048 -0.218 -6.945 0.936 0.677 -0.341 RESID 125 (K): -0.373 -0.922 ----- 0.351 0.213 0.125 RESID 126 (A): -2.675 -0.062 -0.083 -0.849 0.696 -0.112 RESID 127 (N): -1.224 0.104 -1.330 0.702 1.965 -0.462 RESID 128 (L): 0.869 -0.296 ----- 2.004 -0.635 0.030 RESID 129 (P): ----- -0.006 0.923 -0.407 -0.191 ----- RESID 130 (Q): -2.375 -0.563 ----- 0.791 0.729 -0.146 RESID 131 (K): -0.947 -0.171 -0.745 0.403 3.925 -0.395 RESID 132 (G): 8.147 ----- ----- ----- ----- -0.309 RESID 133 (D): ----- ----- ----- 0.519 -1.726 ----- RESID 134 (G): -0.151 ----- ----- 0.625 ----- 0.013 RESID 135 (Y): ----- -0.101 -0.396 1.760 2.433 ----- RESID 136 (D): -2.599 -0.270 -2.057 -0.942 0.112 -0.001 RESID 137 (Y): -0.650 -0.182 0.545 0.831 1.350 -0.599 RESID 138 (A): 0.670 -0.128 ----- 0.237 0.605 -0.011 RESID 139 (A): -2.157 -0.070 ----- -1.479 0.658 -0.429 RESID 140 (W): -1.866 0.094 -8.840 -2.431 0.690 -0.007 RESID 141 (V): -0.916 0.389 0.831 -1.522 0.910 -0.415 RESID 142 (K): 4.958 -0.105 ----- 1.340 0.766 -0.104 RESID 143 (T): -3.535 0.146 ----- -3.001 2.126 0.328 DATA CS_STAT_INFO N RMS: 3.690 ppm Count: 135 Average Difference: -0.291 +/- 3.692 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 145 Average Difference: 0.108 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 3.253 ppm Count: 104 Average Difference: 0.960 +/- 3.124 ppm DATA CS_STAT_INFO CA RMS: 1.285 ppm Count: 141 Average Difference: -0.205 +/- 1.273 ppm DATA CS_STAT_INFO CB RMS: 1.417 ppm Count: 129 Average Difference: -0.035 +/- 1.422 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 135 Average Difference: 0.052 +/- 0.555 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 174.887 4.013 RESID 2 (S): CA 57.200 57.200 58.899 -1.699 RESID 3 (S): N 121.400 121.400 117.389 4.011 RESID 3 (S): C 174.700 174.700 174.293 0.407 RESID 3 (S): CA 54.500 54.500 57.608 -3.108 RESID 3 (S): CB 63.800 63.800 64.427 -0.627 RESID 3 (S): H 7.600 7.600 7.716 -0.116 RESID 4 (S): N 118.232 118.232 117.210 1.022 RESID 4 (S): HA 4.352 4.352 4.350 0.002 RESID 4 (S): C 175.000 175.000 175.225 -0.225 RESID 4 (S): CA 58.739 58.739 59.062 -0.323 RESID 4 (S): CB 63.735 63.735 63.207 0.528 RESID 4 (S): H 8.245 8.245 8.510 -0.265 RESID 5 (G): N 111.015 111.015 112.031 -1.016 RESID 5 (G): C 175.900 175.900 173.405 2.495 RESID 5 (G): CA 45.178 45.178 45.217 -0.039 RESID 5 (G): H 8.282 8.282 8.423 -0.141 RESID 6 (V): N 119.582 119.582 123.583 -4.001 RESID 6 (V): HA 4.336 4.336 4.345 -0.009 RESID 6 (V): CA 61.360 61.360 61.445 -0.085 RESID 6 (V): CB 33.324 33.324 32.768 0.556 RESID 6 (V): H 7.829 7.829 7.960 -0.131 RESID 7 (T): N 118.152 118.152 118.460 -0.308 RESID 7 (T): HA 4.319 4.319 4.684 -0.365 RESID 7 (T): CA 61.162 61.162 59.730 1.432 RESID 7 (T): CB 71.098 71.098 71.511 -0.413 RESID 7 (T): H 8.366 8.366 8.078 0.288 RESID 8 (A): N 124.443 124.443 123.413 1.030 RESID 8 (A): HA 4.013 4.013 4.225 -0.212 RESID 8 (A): CA 55.321 55.321 54.706 0.615 RESID 8 (A): CB 17.954 17.954 18.195 -0.241 RESID 8 (A): H 8.796 8.796 8.736 0.060 RESID 9 (E): N 118.606 118.606 118.680 -0.074 RESID 9 (E): HA 3.922 3.922 4.037 -0.115 RESID 9 (E): C 169.300 169.300 178.995 -9.695 RESID 9 (E): CA 60.093 60.093 59.257 0.836 RESID 9 (E): CB 28.933 28.933 28.861 0.072 RESID 9 (E): H 8.646 8.646 8.576 0.070 RESID 10 (Q): N 121.225 121.225 120.248 0.977 RESID 10 (Q): HA 3.693 3.693 4.179 -0.486 RESID 10 (Q): C 177.800 177.800 178.525 -0.725 RESID 10 (Q): CA 58.328 58.328 58.923 -0.596 RESID 10 (Q): CB 28.672 28.672 28.816 -0.144 RESID 10 (Q): H 7.685 7.685 8.496 -0.811 RESID 11 (M): N 118.608 118.608 116.241 2.367 RESID 11 (M): HA 4.312 4.312 4.563 -0.251 RESID 11 (M): C 178.800 178.800 177.353 1.447 RESID 11 (M): CA 57.764 57.764 58.587 -0.823 RESID 11 (M): CB 30.911 30.911 32.578 -1.667 RESID 11 (M): H 8.346 8.346 7.957 0.389 RESID 12 (Q): N 118.886 118.886 117.870 1.016 RESID 12 (Q): HA 4.054 4.054 4.038 0.016 RESID 12 (Q): C 178.500 178.500 178.119 0.381 RESID 12 (Q): CA 58.776 58.776 58.386 0.390 RESID 12 (Q): CB 28.168 28.168 29.682 -1.514 RESID 12 (Q): H 7.737 7.737 8.114 -0.377 RESID 13 (E): N 121.503 121.503 120.703 0.800 RESID 13 (E): HA 4.057 4.057 4.069 -0.012 RESID 13 (E): C 170.100 170.100 179.259 -9.159 RESID 13 (E): CA 59.477 59.477 59.646 -0.169 RESID 13 (E): CB 29.118 29.118 29.473 -0.354 RESID 13 (E): H 7.614 7.614 8.011 -0.397 RESID 14 (F): N 119.656 119.656 120.013 -0.357 RESID 14 (F): HA 5.120 5.120 4.549 0.571 RESID 14 (F): C 178.400 178.400 177.237 1.163 RESID 14 (F): CA 57.878 57.878 59.803 -1.925 RESID 14 (F): CB 37.830 37.830 38.869 -1.039 RESID 14 (F): H 8.661 8.661 8.843 -0.182 RESID 15 (K): N 121.752 121.752 119.289 2.463 RESID 15 (K): HA 4.030 4.030 2.396 1.634 RESID 15 (K): C 177.600 177.600 177.720 -0.120 RESID 15 (K): CA 59.095 59.095 59.383 -0.288 RESID 15 (K): CB 32.008 32.008 31.498 0.510 RESID 15 (K): H 8.620 8.620 7.166 1.454 RESID 16 (Q): N 117.648 117.648 117.914 -0.266 RESID 16 (Q): HA 4.132 4.132 3.954 0.178 RESID 16 (Q): C 169.500 169.500 178.680 -9.180 RESID 16 (Q): CA 59.172 59.172 57.944 1.228 RESID 16 (Q): CB 28.548 28.548 27.894 0.654 RESID 16 (Q): H 7.994 7.994 7.616 0.378 RESID 17 (S): N 115.990 115.990 116.894 -0.904 RESID 17 (S): HA 4.353 4.353 4.273 0.080 RESID 17 (S): C 175.100 175.100 176.163 -1.063 RESID 17 (S): CA 61.404 61.404 61.847 -0.443 RESID 17 (S): CB 62.851 62.851 63.267 -0.416 RESID 17 (S): H 8.238 8.238 8.091 0.147 RESID 18 (F): N 124.236 124.236 115.235 9.001 RESID 18 (F): HA 3.626 3.626 4.982 -1.356 RESID 18 (F): C 177.400 177.400 177.354 0.046 RESID 18 (F): CA 62.408 62.408 58.354 4.054 RESID 18 (F): CB 40.164 40.164 39.140 1.024 RESID 18 (F): H 8.605 8.605 7.779 0.826 RESID 19 (D): N 116.393 116.393 121.957 -5.564 RESID 19 (D): HA 4.297 4.297 4.495 -0.198 RESID 19 (D): C 178.900 178.900 177.103 1.797 RESID 19 (D): CA 57.151 57.151 56.168 0.983 RESID 19 (D): CB 40.100 40.100 40.969 -0.869 RESID 19 (D): H 8.539 8.539 8.286 0.253 RESID 20 (A): N 121.291 121.291 120.706 0.585 RESID 20 (A): HA 3.865 3.865 3.994 -0.129 RESID 20 (A): C 169.300 169.300 178.332 -9.032 RESID 20 (A): CA 54.443 54.443 53.928 0.515 RESID 20 (A): CB 17.830 17.830 18.583 -0.753 RESID 20 (A): H 7.600 7.600 7.784 -0.184 RESID 21 (F): N 114.007 114.007 114.339 -0.332 RESID 21 (F): HA 4.287 4.287 4.542 -0.255 RESID 21 (F): C 175.000 175.000 175.621 -0.621 RESID 21 (F): CA 59.469 59.469 60.350 -0.881 RESID 21 (F): CB 39.508 39.508 40.798 -1.290 RESID 21 (F): H 7.308 7.308 7.685 -0.377 RESID 22 (D): N 122.514 122.514 119.974 2.540 RESID 22 (D): HA 4.402 4.402 4.875 -0.473 RESID 22 (D): C 177.500 177.500 175.491 2.009 RESID 22 (D): CA 52.146 52.146 53.978 -1.832 RESID 22 (D): CB 38.170 38.170 42.933 -4.763 RESID 22 (D): H 7.356 7.356 8.242 -0.886 RESID 23 (G): N 111.760 111.760 111.702 0.058 RESID 23 (G): C 174.300 174.300 174.355 -0.055 RESID 23 (G): CA 47.327 47.327 44.504 2.823 RESID 23 (G): H 7.578 7.578 8.801 -1.223 RESID 24 (N): N 113.459 113.459 120.521 -7.062 RESID 24 (N): HA 4.578 4.578 4.781 -0.203 RESID 24 (N): C 175.100 175.100 174.126 0.974 RESID 24 (N): CA 50.900 50.900 52.418 -1.518 RESID 24 (N): CB 36.737 36.737 37.635 -0.898 RESID 24 (N): H 7.506 7.506 7.910 -0.404 RESID 25 (H): N 115.226 115.226 115.674 -0.448 RESID 25 (H): HA 4.194 4.194 4.338 -0.144 RESID 25 (H): C 174.100 174.100 174.139 -0.039 RESID 25 (H): CA 56.193 56.193 55.900 0.293 RESID 25 (H): CB 26.312 26.312 28.842 -2.530 RESID 25 (H): H 7.567 7.567 8.139 -0.572 RESID 26 (D): N 118.449 118.449 122.044 -3.595 RESID 26 (D): HA 4.650 4.650 4.623 0.027 RESID 26 (D): CA 53.145 53.145 53.764 -0.619 RESID 26 (D): CB 40.831 40.831 40.091 0.740 RESID 26 (D): H 8.209 8.209 8.686 -0.477 RESID 27 (G): N 113.412 113.412 107.784 5.628 RESID 27 (G): C 172.600 172.600 172.750 -0.150 RESID 27 (G): CA 45.746 45.746 44.670 1.076 RESID 27 (G): H 10.418 10.418 8.272 2.146 RESID 28 (I): N 117.354 117.354 113.241 4.113 RESID 28 (I): HA 4.773 4.773 4.504 0.269 RESID 28 (I): C 175.500 175.500 173.128 2.372 RESID 28 (I): CA 58.674 58.674 59.351 -0.677 RESID 28 (I): CB 42.992 42.992 41.120 1.872 RESID 28 (I): H 7.656 7.656 7.477 0.179 RESID 29 (L): N 126.371 126.371 121.450 4.921 RESID 29 (L): HA 5.405 5.405 4.673 0.732 RESID 29 (L): C 176.000 176.000 175.018 0.982 RESID 29 (L): CA 52.435 52.435 53.322 -0.887 RESID 29 (L): CB 41.776 41.776 46.636 -4.860 RESID 29 (L): H 8.920 8.920 8.665 0.255 RESID 30 (D): N 125.973 125.973 120.733 5.240 RESID 30 (D): HA 4.658 4.658 4.628 0.030 RESID 30 (D): C 174.700 174.700 176.782 -2.082 RESID 30 (D): CA 52.633 52.633 52.632 0.001 RESID 30 (D): CB 40.606 40.606 43.378 -2.772 RESID 30 (D): H 9.230 9.230 8.647 0.583 RESID 31 (K): N 116.128 116.128 122.970 -6.842 RESID 31 (K): HA 3.583 3.583 3.846 -0.263 RESID 31 (K): C 170.100 170.100 178.308 -8.208 RESID 31 (K): CA 60.769 60.769 59.183 1.586 RESID 31 (K): CB 33.070 33.070 32.275 0.795 RESID 31 (K): H 8.140 8.140 8.473 -0.333 RESID 32 (L): N 120.781 120.781 119.695 1.086 RESID 32 (L): HA 4.126 4.126 3.869 0.257 RESID 32 (L): C 177.500 177.500 178.527 -1.027 RESID 32 (L): CA 57.668 57.668 58.342 -0.674 RESID 32 (L): CB 41.405 41.405 41.918 -0.513 RESID 32 (L): H 8.005 8.005 8.629 -0.624 RESID 33 (E): N 124.356 124.356 118.156 6.200 RESID 33 (E): HA 4.113 4.113 4.108 0.005 RESID 33 (E): CA 59.037 59.037 58.598 0.439 RESID 33 (E): CB 31.189 31.189 29.138 2.051 RESID 33 (E): H 8.790 8.790 7.915 0.875 RESID 34 (F): N 118.327 118.327 121.757 -3.430 RESID 34 (F): HA 4.300 4.300 4.295 0.005 RESID 34 (F): C 176.500 176.500 177.000 -0.500 RESID 34 (F): CA 59.766 59.766 59.673 0.093 RESID 34 (F): CB 36.975 36.975 39.036 -2.061 RESID 34 (F): H 9.487 9.487 8.537 0.950 RESID 35 (R): N 121.806 121.806 120.137 1.669 RESID 35 (R): HA 3.118 3.118 4.025 -0.907 RESID 35 (R): C 178.700 178.700 178.051 0.649 RESID 35 (R): CA 59.739 59.739 59.627 0.112 RESID 35 (R): CB 29.600 29.600 29.303 0.297 RESID 35 (R): H 7.099 7.099 8.259 -1.160 RESID 36 (S): N 115.789 115.789 116.070 -0.281 RESID 36 (S): HA 3.957 3.957 4.086 -0.129 RESID 36 (S): CA 61.673 61.673 61.967 -0.294 RESID 36 (S): CB 62.650 62.650 62.760 -0.110 RESID 36 (S): H 7.690 7.690 7.405 0.285 RESID 37 (C): N 123.683 123.683 121.809 1.874 RESID 37 (C): HA 2.067 2.067 2.207 -0.140 RESID 37 (C): CA 61.148 61.148 63.024 -1.876 RESID 37 (C): CB 26.027 26.027 27.326 -1.298 RESID 37 (C): H 7.528 7.528 8.401 -0.873 RESID 38 (L): N 117.642 117.642 118.572 -0.930 RESID 38 (L): HA 3.701 3.701 3.816 -0.115 RESID 38 (L): C 170.300 170.300 178.772 -8.472 RESID 38 (L): CA 58.198 58.198 57.370 0.828 RESID 38 (L): CB 41.143 41.143 41.331 -0.188 RESID 38 (L): H 7.901 7.901 8.013 -0.112 RESID 39 (S): N 115.268 115.268 116.284 -1.016 RESID 39 (S): HA 4.118 4.118 4.599 -0.481 RESID 39 (S): C 178.300 178.300 177.725 0.575 RESID 39 (S): CA 61.488 61.488 61.430 0.058 RESID 39 (S): CB 62.551 62.551 62.795 -0.244 RESID 39 (S): H 8.344 8.344 8.388 -0.044 RESID 40 (S): N 119.842 119.842 117.903 1.939 RESID 40 (S): HA 4.253 4.253 4.425 -0.172 RESID 40 (S): C 175.800 175.800 175.924 -0.124 RESID 40 (S): CA 61.687 61.687 60.559 1.128 RESID 40 (S): CB 63.050 63.050 63.261 -0.211 RESID 40 (S): H 7.900 7.900 8.192 -0.292 RESID 41 (M): N 117.799 117.799 119.527 -1.728 RESID 41 (M): HA 4.427 4.427 4.530 -0.103 RESID 41 (M): C 176.200 176.200 176.160 0.040 RESID 41 (M): CA 56.154 56.154 56.081 0.073 RESID 41 (M): CB 34.320 34.320 33.714 0.606 RESID 41 (M): H 7.364 7.364 7.806 -0.442 RESID 42 (G): N 107.942 107.942 107.251 0.691 RESID 42 (G): C 175.100 175.100 173.968 1.132 RESID 42 (G): CA 46.107 46.107 45.550 0.557 RESID 42 (G): H 7.741 7.741 7.875 -0.134 RESID 43 (L): N 118.548 118.548 120.454 -1.906 RESID 43 (L): HA 4.192 4.192 4.686 -0.494 RESID 43 (L): C 176.200 176.200 176.567 -0.367 RESID 43 (L): CA 55.772 55.772 55.998 -0.226 RESID 43 (L): CB 43.192 43.192 43.583 -0.391 RESID 43 (L): H 7.721 7.721 8.298 -0.577 RESID 44 (I): N 112.479 112.479 113.098 -0.619 RESID 44 (I): HA 4.327 4.327 4.560 -0.233 RESID 44 (I): C 174.200 174.200 173.826 0.374 RESID 44 (I): CA 58.969 58.969 60.236 -1.267 RESID 44 (I): CB 41.218 41.218 39.742 1.476 RESID 44 (I): H 7.024 7.024 7.690 -0.666 RESID 45 (D): N 123.389 123.389 127.031 -3.642 RESID 45 (D): HA 4.513 4.513 4.853 -0.340 RESID 45 (D): C 176.000 176.000 175.504 0.496 RESID 45 (D): CA 54.284 54.284 53.465 0.819 RESID 45 (D): CB 41.201 41.201 44.927 -3.726 RESID 45 (D): H 8.424 8.424 8.698 -0.274 RESID 46 (I): N 121.098 121.098 120.940 0.158 RESID 46 (I): HA 3.875 3.875 4.215 -0.340 RESID 46 (I): C 175.500 175.500 175.849 -0.349 RESID 46 (I): CA 61.644 61.644 60.976 0.668 RESID 46 (I): CB 38.912 38.912 37.874 1.038 RESID 46 (I): H 7.972 7.972 8.413 -0.441 RESID 47 (D): N 123.479 123.479 120.663 2.816 RESID 47 (D): HA 4.530 4.530 4.301 0.229 RESID 47 (D): C 176.000 176.000 176.563 -0.563 RESID 47 (D): CA 53.801 53.801 56.183 -2.382 RESID 47 (D): CB 41.216 41.216 40.740 0.476 RESID 47 (D): H 8.138 8.138 7.995 0.143 RESID 48 (F): N 122.260 122.260 119.928 2.332 RESID 48 (F): HA 4.534 4.534 4.618 -0.084 RESID 48 (F): C 176.400 176.400 175.388 1.012 RESID 48 (F): CA 58.067 58.067 57.238 0.829 RESID 48 (F): CB 39.188 39.188 38.632 0.556 RESID 48 (F): H 8.174 8.174 7.451 0.723 RESID 49 (T): N 115.040 115.040 115.619 -0.579 RESID 49 (T): HA 4.188 4.188 4.193 -0.005 RESID 49 (T): C 175.500 175.500 175.132 0.368 RESID 49 (T): CA 62.578 62.578 62.945 -0.367 RESID 49 (T): CB 69.866 69.866 68.568 1.298 RESID 49 (T): H 8.251 8.251 8.339 -0.088 RESID 50 (G): N 111.084 111.084 112.569 -1.485 RESID 50 (G): CA 45.502 45.502 44.852 0.650 RESID 50 (G): H 7.848 7.848 7.932 -0.084 RESID 51 (G): N 109.185 109.185 107.300 1.885 RESID 51 (G): CA 45.027 45.027 44.878 0.149 RESID 51 (G): H 8.053 8.053 8.489 -0.436 RESID 52 (E): N 121.293 121.293 125.420 -4.127 RESID 52 (E): HA 4.180 4.180 4.025 0.155 RESID 52 (E): C 176.300 176.300 176.866 -0.566 RESID 52 (E): CA 56.886 56.886 57.908 -1.022 RESID 52 (E): CB 30.180 30.180 28.736 1.444 RESID 52 (E): H 8.283 8.283 8.594 -0.311 RESID 53 (D): N 123.950 123.950 124.429 -0.479 RESID 53 (D): HA 4.619 4.619 4.103 0.516 RESID 53 (D): C 176.200 176.200 176.698 -0.498 RESID 53 (D): CA 54.205 54.205 56.949 -2.744 RESID 53 (D): CB 41.734 41.734 40.153 1.581 RESID 53 (D): H 8.653 8.653 8.657 -0.004 RESID 54 (A): N 125.053 125.053 121.742 3.311 RESID 54 (A): HA 4.090 4.090 4.266 -0.176 RESID 54 (A): C 170.500 170.500 178.973 -8.473 RESID 54 (A): CA 55.025 55.025 54.144 0.881 RESID 54 (A): CB 18.681 18.681 18.796 -0.115 RESID 54 (A): H 8.274 8.274 7.820 0.454 RESID 55 (Q): N 119.004 119.004 119.528 -0.524 RESID 55 (Q): HA 4.059 4.059 3.964 0.095 RESID 55 (Q): C 178.700 178.700 178.076 0.624 RESID 55 (Q): CA 58.824 58.824 58.940 -0.116 RESID 55 (Q): CB 28.216 28.216 28.666 -0.450 RESID 55 (Q): H 8.223 8.223 7.749 0.474 RESID 56 (Y): N 120.546 120.546 119.969 0.577 RESID 56 (Y): HA 4.151 4.151 4.112 0.039 RESID 56 (Y): C 176.600 176.600 177.290 -0.690 RESID 56 (Y): CA 60.802 60.802 60.917 -0.115 RESID 56 (Y): CB 37.560 37.560 38.406 -0.846 RESID 56 (Y): H 8.210 8.210 8.441 -0.231 RESID 57 (D): N 119.988 119.988 120.804 -0.816 RESID 57 (D): HA 3.835 3.835 4.435 -0.600 RESID 57 (D): C 178.100 178.100 178.376 -0.276 RESID 57 (D): CA 58.013 58.013 58.910 -0.897 RESID 57 (D): CB 40.070 40.070 40.250 -0.180 RESID 57 (D): H 8.399 8.399 7.928 0.470 RESID 58 (A): N 120.051 120.051 121.253 -1.202 RESID 58 (A): HA 4.055 4.055 4.120 -0.065 RESID 58 (A): C 170.300 170.300 179.514 -9.214 RESID 58 (A): CA 55.069 55.069 55.032 0.037 RESID 58 (A): CB 17.960 17.960 18.608 -0.648 RESID 58 (A): H 7.311 7.311 8.122 -0.811 RESID 59 (I): N 120.713 120.713 118.799 1.914 RESID 59 (I): HA 3.673 3.673 3.712 -0.039 RESID 59 (I): C 177.900 177.900 177.213 0.687 RESID 59 (I): CA 65.433 65.433 64.470 0.963 RESID 59 (I): CB 38.891 38.891 37.957 0.934 RESID 59 (I): H 7.491 7.491 7.489 0.002 RESID 60 (Y): N 120.054 120.054 120.701 -0.647 RESID 60 (Y): HA 3.616 3.616 3.804 -0.188 RESID 60 (Y): C 178.300 178.300 177.266 1.034 RESID 60 (Y): CA 62.789 62.789 61.648 1.141 RESID 60 (Y): CB 37.908 37.908 38.289 -0.381 RESID 60 (Y): H 8.579 8.579 8.672 -0.093 RESID 61 (N): N 118.196 118.196 116.960 1.236 RESID 61 (N): HA 4.069 4.069 4.187 -0.118 RESID 61 (N): C 177.400 177.400 176.521 0.879 RESID 61 (N): CA 56.137 56.137 56.334 -0.197 RESID 61 (N): CB 37.892 37.892 38.667 -0.775 RESID 61 (N): H 8.423 8.423 8.572 -0.149 RESID 62 (N): N 119.601 119.601 116.060 3.541 RESID 62 (N): HA 4.386 4.386 4.527 -0.141 RESID 62 (N): CA 55.792 55.792 55.255 0.537 RESID 62 (N): CB 38.785 38.785 38.793 -0.008 RESID 62 (N): H 7.842 7.842 7.322 0.520 RESID 63 (V): N 119.736 119.736 119.260 0.476 RESID 63 (V): HA 3.578 3.578 3.963 -0.385 RESID 63 (V): CA 65.435 65.435 64.292 1.143 RESID 63 (V): CB 31.940 31.940 32.216 -0.276 RESID 63 (V): H 8.236 8.236 7.989 0.247 RESID 64 (T): N 106.873 106.873 115.147 -8.274 RESID 64 (T): HA 3.741 3.741 4.668 -0.927 RESID 64 (T): C 176.700 176.700 175.706 0.994 RESID 64 (T): CA 63.553 63.553 60.523 3.030 RESID 64 (T): CB 69.964 69.964 67.805 2.159 RESID 64 (T): H 7.489 7.489 8.001 -0.512 RESID 65 (K): N 117.048 117.048 126.189 -9.141 RESID 65 (K): HA 3.834 3.834 4.078 -0.244 RESID 65 (K): C 176.900 176.900 176.528 0.372 RESID 65 (K): CA 57.080 57.080 56.291 0.789 RESID 65 (K): CB 30.114 30.114 29.914 0.200 RESID 65 (K): H 7.486 7.486 8.229 -0.743 RESID 66 (G): N 105.864 105.864 106.489 -0.625 RESID 66 (G): C 175.300 175.300 173.978 1.322 RESID 66 (G): CA 45.113 45.113 44.812 0.301 RESID 66 (G): H 7.916 7.916 8.085 -0.169 RESID 67 (E): N 120.432 120.432 120.987 -0.555 RESID 67 (E): HA 4.199 4.199 4.396 -0.197 RESID 67 (E): C 175.900 175.900 175.084 0.816 RESID 67 (E): CA 56.148 56.148 55.014 1.134 RESID 67 (E): CB 30.096 30.096 31.059 -0.963 RESID 67 (E): H 7.497 7.497 8.095 -0.598 RESID 68 (N): N 119.053 119.053 119.413 -0.360 RESID 68 (N): HA 4.684 4.684 4.745 -0.061 RESID 68 (N): C 174.600 174.600 174.736 -0.136 RESID 68 (N): CA 53.020 53.020 52.748 0.272 RESID 68 (N): CB 37.355 37.355 39.687 -2.332 RESID 68 (N): H 8.575 8.575 8.481 0.094 RESID 69 (G): N 110.097 110.097 111.925 -1.828 RESID 69 (G): C 171.800 171.800 173.478 -1.678 RESID 69 (G): CA 43.903 43.903 44.642 -0.739 RESID 69 (G): H 7.195 7.195 8.224 -1.029 RESID 70 (V): N 121.816 121.816 118.750 3.066 RESID 70 (V): HA 3.542 3.542 4.226 -0.684 RESID 70 (V): C 175.200 175.200 175.484 -0.284 RESID 70 (V): CA 62.807 62.807 61.601 1.206 RESID 70 (V): CB 32.625 32.625 30.298 2.327 RESID 70 (V): H 9.166 9.166 8.204 0.962 RESID 71 (S): N 124.469 124.469 121.187 3.282 RESID 71 (S): HA 4.719 4.719 4.612 0.107 RESID 71 (S): C 174.700 174.700 175.684 -0.984 RESID 71 (S): CA 56.645 56.645 56.956 -0.311 RESID 71 (S): CB 65.072 65.072 65.546 -0.474 RESID 71 (S): H 8.748 8.748 7.838 0.910 RESID 72 (F): N 123.011 123.011 120.348 2.663 RESID 72 (F): HA 3.637 3.637 4.342 -0.705 RESID 72 (F): C 176.800 176.800 177.826 -1.026 RESID 72 (F): CA 61.722 61.722 62.322 -0.600 RESID 72 (F): CB 38.009 38.009 38.873 -0.864 RESID 72 (F): H 9.167 9.167 8.855 0.312 RESID 73 (D): N 116.787 116.787 118.723 -1.936 RESID 73 (D): HA 3.941 3.941 4.449 -0.508 RESID 73 (D): C 178.900 178.900 177.916 0.984 RESID 73 (D): CA 57.564 57.564 56.867 0.697 RESID 73 (D): CB 40.400 40.400 41.324 -0.924 RESID 73 (D): H 8.256 8.256 8.107 0.149 RESID 74 (N): N 119.445 119.445 119.144 0.301 RESID 74 (N): HA 4.452 4.452 4.340 0.112 RESID 74 (N): C 177.600 177.600 177.611 -0.011 RESID 74 (N): CA 55.282 55.282 56.451 -1.169 RESID 74 (N): CB 37.071 37.071 38.637 -1.566 RESID 74 (N): H 7.566 7.566 7.676 -0.110 RESID 75 (Y): N 125.730 125.730 120.782 4.948 RESID 75 (Y): HA 3.835 3.835 4.074 -0.239 RESID 75 (Y): C 176.200 176.200 177.243 -1.043 RESID 75 (Y): CA 62.040 62.040 61.928 0.112 RESID 75 (Y): CB 38.956 38.956 38.456 0.500 RESID 75 (Y): H 8.566 8.566 8.545 0.021 RESID 76 (V): N 119.563 119.563 118.282 1.281 RESID 76 (V): HA 2.514 2.514 3.507 -0.993 RESID 76 (V): C 177.100 177.100 178.530 -1.430 RESID 76 (V): CA 66.698 66.698 65.920 0.778 RESID 76 (V): CB 31.477 31.477 30.908 0.569 RESID 76 (V): H 8.183 8.183 7.684 0.499 RESID 77 (Q): N 116.604 116.604 118.444 -1.840 RESID 77 (Q): HA 3.666 3.666 4.423 -0.757 RESID 77 (Q): C 177.700 177.700 176.728 0.972 RESID 77 (Q): CA 58.942 58.942 58.080 0.862 RESID 77 (Q): CB 28.026 28.026 28.536 -0.510 RESID 77 (Q): H 7.252 7.252 8.378 -1.126 RESID 78 (Y): N 119.637 119.637 118.499 1.138 RESID 78 (Y): HA 4.089 4.089 4.275 -0.186 RESID 78 (Y): C 177.300 177.300 176.989 0.311 RESID 78 (Y): CA 61.104 61.104 60.429 0.675 RESID 78 (Y): CB 38.676 38.676 39.463 -0.787 RESID 78 (Y): H 7.546 7.546 7.435 0.111 RESID 79 (M): N 117.108 117.108 118.678 -1.570 RESID 79 (M): HA 3.733 3.733 3.805 -0.072 RESID 79 (M): C 169.500 169.500 178.285 -8.785 RESID 79 (M): CA 55.881 55.881 59.464 -3.583 RESID 79 (M): CB 31.061 31.061 32.877 -1.815 RESID 79 (M): H 8.167 8.167 8.727 -0.560 RESID 80 (K): N 120.568 120.568 119.054 1.514 RESID 80 (K): HA 3.958 3.958 4.007 -0.049 RESID 80 (K): C 178.100 178.100 179.279 -1.179 RESID 80 (K): CA 58.844 58.844 59.087 -0.243 RESID 80 (K): CB 32.027 32.027 31.975 0.052 RESID 80 (K): H 8.287 8.287 7.908 0.379 RESID 81 (E): N 119.434 119.434 119.811 -0.377 RESID 81 (E): HA 3.987 3.987 4.418 -0.431 RESID 81 (E): C 178.400 178.400 179.519 -1.119 RESID 81 (E): CA 58.205 58.205 59.300 -1.095 RESID 81 (E): CB 29.297 29.297 29.072 0.225 RESID 81 (E): H 7.466 7.466 7.620 -0.154 RESID 82 (K): N 119.075 119.075 117.568 1.507 RESID 82 (K): HA 3.944 3.944 4.156 -0.212 RESID 82 (K): CA 56.567 56.567 57.662 -1.095 RESID 82 (K): CB 31.055 31.055 31.714 -0.659 RESID 82 (K): H 7.665 7.665 8.211 -0.546 RESID 83 (N): N 118.984 118.984 115.944 3.040 RESID 83 (N): HA 4.533 4.533 4.529 0.004 RESID 83 (N): C 177.400 177.400 176.053 1.347 RESID 83 (N): CA 54.286 54.286 54.941 -0.655 RESID 83 (N): CB 39.094 39.094 39.424 -0.330 RESID 83 (N): H 7.873 7.873 7.728 0.145 RESID 84 (D): N 121.016 121.016 120.156 0.860 RESID 84 (D): HA 4.482 4.482 4.587 -0.105 RESID 84 (D): CA 54.956 54.956 55.575 -0.619 RESID 84 (D): CB 40.994 40.994 40.537 0.457 RESID 84 (D): H 7.934 7.934 8.104 -0.170 RESID 85 (E): N 120.466 120.466 119.528 0.938 RESID 85 (E): HA 4.107 4.107 4.217 -0.110 RESID 85 (E): CA 56.722 56.722 56.786 -0.064 RESID 85 (E): CB 30.231 30.231 30.248 -0.017 RESID 85 (E): H 7.866 7.866 7.837 0.029 RESID 86 (N): N 120.117 120.117 120.052 0.065 RESID 86 (N): HA 4.752 4.752 5.093 -0.341 RESID 86 (N): CA 51.239 51.239 50.894 0.345 RESID 86 (N): CB 38.680 38.680 39.746 -1.066 RESID 86 (N): H 8.025 8.025 8.273 -0.248 RESID 87 (P): HA 4.358 4.358 4.601 -0.243 RESID 87 (P): CA 62.726 62.726 62.560 0.166 RESID 87 (P): CB 31.865 31.865 33.157 -1.292 RESID 88 (S): N 117.728 117.728 115.042 2.686 RESID 88 (S): CA 56.104 56.104 56.008 0.096 RESID 88 (S): CB 63.529 63.529 63.410 0.119 RESID 88 (S): H 8.127 8.127 8.175 -0.048 RESID 89 (P): HA 4.118 4.118 4.724 -0.606 RESID 89 (P): C 178.100 178.100 176.575 1.525 RESID 89 (P): CA 65.267 65.267 62.181 3.086 RESID 89 (P): CB 31.768 31.768 31.073 0.695 RESID 90 (E): N 118.598 118.598 121.740 -3.142 RESID 90 (E): HA 4.013 4.013 3.853 0.161 RESID 90 (E): C 178.500 178.500 178.441 0.059 RESID 90 (E): CA 59.204 59.204 60.181 -0.978 RESID 90 (E): CB 29.188 29.188 28.677 0.511 RESID 90 (E): H 8.457 8.457 7.793 0.664 RESID 91 (Q): N 120.629 120.629 119.284 1.345 RESID 91 (Q): HA 4.060 4.060 4.500 -0.440 RESID 91 (Q): C 178.200 178.200 178.050 0.150 RESID 91 (Q): CA 57.928 57.928 58.265 -0.337 RESID 91 (Q): CB 28.938 28.938 28.169 0.769 RESID 91 (Q): H 7.823 7.823 8.606 -0.783 RESID 92 (L): N 120.262 120.262 118.156 2.106 RESID 92 (L): HA 3.701 3.701 3.614 0.087 RESID 92 (L): C 177.700 177.700 178.729 -1.029 RESID 92 (L): CA 57.184 57.184 57.330 -0.146 RESID 92 (L): CB 41.137 41.137 41.073 0.064 RESID 92 (L): H 7.962 7.962 7.879 0.083 RESID 93 (N): N 117.378 117.378 117.718 -0.340 RESID 93 (N): HA 4.401 4.401 4.813 -0.412 RESID 93 (N): C 177.600 177.600 177.099 0.501 RESID 93 (N): CA 56.630 56.630 56.850 -0.220 RESID 93 (N): CB 38.732 38.732 38.864 -0.133 RESID 93 (N): H 8.258 8.258 8.370 -0.112 RESID 94 (E): N 120.196 120.196 120.770 -0.574 RESID 94 (E): HA 4.032 4.032 4.262 -0.230 RESID 94 (E): C 178.800 178.800 179.241 -0.441 RESID 94 (E): CA 59.097 59.097 58.840 0.257 RESID 94 (E): CB 29.446 29.446 30.100 -0.654 RESID 94 (E): H 7.732 7.732 7.718 0.014 RESID 95 (I): N 120.690 120.690 120.885 -0.195 RESID 95 (I): HA 3.746 3.746 3.737 0.009 RESID 95 (I): C 178.500 178.500 178.014 0.486 RESID 95 (I): CA 64.361 64.361 63.829 0.532 RESID 95 (I): CB 38.351 38.351 36.891 1.460 RESID 95 (I): H 7.655 7.655 8.634 -0.979 RESID 96 (F): N 119.593 119.593 115.937 3.656 RESID 96 (F): HA 4.208 4.208 4.141 0.067 RESID 96 (F): C 177.500 177.500 177.853 -0.353 RESID 96 (F): CA 58.841 58.841 58.973 -0.132 RESID 96 (F): CB 37.592 37.592 37.837 -0.245 RESID 96 (F): H 8.372 8.372 8.195 0.177 RESID 97 (S): N 113.979 113.979 112.948 1.031 RESID 97 (S): HA 4.131 4.131 4.467 -0.336 RESID 97 (S): C 175.900 175.900 175.729 0.171 RESID 97 (S): CA 61.348 61.348 60.616 0.732 RESID 97 (S): CB 63.133 63.133 63.326 -0.193 RESID 97 (S): H 8.066 8.066 8.038 0.028 RESID 98 (T): N 114.590 114.590 118.589 -3.999 RESID 98 (T): HA 4.218 4.218 4.331 -0.113 RESID 98 (T): C 176.000 176.000 175.841 0.159 RESID 98 (T): CA 64.178 64.178 65.141 -0.963 RESID 98 (T): CB 69.359 69.359 69.890 -0.531 RESID 98 (T): H 7.558 7.558 7.760 -0.202 RESID 99 (I): N 119.971 119.971 115.738 4.233 RESID 99 (I): HA 4.022 4.022 4.273 -0.251 RESID 99 (I): C 176.200 176.200 176.675 -0.475 RESID 99 (I): CA 62.832 62.832 62.470 0.362 RESID 99 (I): CB 38.723 38.723 38.306 0.417 RESID 99 (I): H 7.710 7.710 8.200 -0.490 RESID 100 (A): N 124.270 124.270 121.951 2.319 RESID 100 (A): HA 4.118 4.118 3.994 0.124 RESID 100 (A): CA 52.661 52.661 52.162 0.499 RESID 100 (A): CB 18.923 18.923 17.691 1.232 RESID 100 (A): H 8.022 8.022 7.600 0.422 RESID 101 (A): N 121.274 121.274 122.837 -1.563 RESID 101 (A): HA 4.109 4.109 3.932 0.177 RESID 101 (A): CA 53.408 53.408 54.607 -1.199 RESID 101 (A): CB 18.232 18.232 18.577 -0.345 RESID 101 (A): H 7.453 7.453 8.281 -0.828 RESID 102 (G): N 108.895 108.895 102.436 6.459 RESID 102 (G): C 174.400 174.400 173.582 0.818 RESID 102 (G): CA 45.494 45.494 44.714 0.780 RESID 102 (G): H 8.505 8.505 8.443 0.062 RESID 103 (K): N 120.273 120.273 123.358 -3.085 RESID 103 (K): HA 4.492 4.492 4.654 -0.162 RESID 103 (K): C 176.400 176.400 176.263 0.137 RESID 103 (K): CA 55.928 55.928 55.080 0.848 RESID 103 (K): CB 33.927 33.927 33.279 0.648 RESID 103 (K): H 7.840 7.840 7.548 0.292 RESID 104 (D): N 120.706 120.706 122.452 -1.746 RESID 104 (D): HA 4.499 4.499 4.613 -0.114 RESID 104 (D): C 175.300 175.300 176.021 -0.721 RESID 104 (D): CA 54.989 54.989 56.635 -1.646 RESID 104 (D): CB 41.292 41.292 41.254 0.038 RESID 104 (D): H 8.533 8.533 8.774 -0.241 RESID 105 (S): N 111.957 111.957 115.054 -3.097 RESID 105 (S): HA 4.798 4.798 5.265 -0.467 RESID 105 (S): C 174.400 174.400 173.899 0.501 RESID 105 (S): CA 57.085 57.085 57.687 -0.602 RESID 105 (S): CB 64.825 64.825 64.600 0.225 RESID 105 (S): H 7.593 7.593 7.663 -0.070 RESID 106 (I): N 117.998 117.998 127.187 -9.189 RESID 106 (I): HA 4.881 4.881 4.422 0.459 RESID 106 (I): CA 58.828 58.828 60.018 -1.190 RESID 106 (I): CB 41.368 41.368 40.430 0.938 RESID 106 (I): H 8.603 8.603 9.049 -0.446 RESID 107 (T): HA 4.861 4.861 4.781 0.080 RESID 107 (T): CA 59.889 59.889 60.345 -0.456 RESID 107 (T): CB 72.297 72.297 71.621 0.676 RESID 108 (E): N 122.308 122.308 123.658 -1.350 RESID 108 (E): HA 3.977 3.977 4.012 -0.035 RESID 108 (E): CA 60.890 60.890 61.213 -0.323 RESID 108 (E): CB 29.526 29.526 29.226 0.300 RESID 108 (E): H 9.466 9.466 9.196 0.270 RESID 109 (T): N 115.054 115.054 112.396 2.658 RESID 109 (T): HA 3.996 3.996 4.098 -0.102 RESID 109 (T): CA 66.447 66.447 66.191 0.256 RESID 109 (T): CB 68.440 68.440 68.192 0.248 RESID 109 (T): H 8.056 8.056 8.270 -0.214 RESID 110 (D): N 122.782 122.782 121.871 0.911 RESID 110 (D): HA 4.239 4.239 4.602 -0.363 RESID 110 (D): CA 57.660 57.660 56.510 1.151 RESID 110 (D): CB 41.009 41.009 41.183 -0.174 RESID 110 (D): H 7.724 7.724 7.873 -0.149 RESID 111 (M): N 118.815 118.815 117.850 0.965 RESID 111 (M): HA 3.697 3.697 4.470 -0.773 RESID 111 (M): CA 60.349 60.349 58.293 2.056 RESID 111 (M): CB 34.330 34.330 33.326 1.004 RESID 111 (M): H 7.838 7.838 7.826 0.012 RESID 112 (Q): N 119.936 119.936 120.501 -0.565 RESID 112 (Q): HA 4.003 4.003 4.033 -0.030 RESID 112 (Q): CA 58.941 58.941 58.754 0.187 RESID 112 (Q): CB 28.308 28.308 28.385 -0.077 RESID 112 (Q): H 8.306 8.306 8.700 -0.394 RESID 113 (K): N 122.060 122.060 116.390 5.670 RESID 113 (K): HA 3.978 3.978 4.335 -0.357 RESID 113 (K): CA 58.991 58.991 55.824 3.167 RESID 113 (K): CB 32.169 32.169 32.374 -0.205 RESID 113 (K): H 8.372 8.372 7.628 0.744 RESID 114 (A): N 119.673 119.673 122.101 -2.428 RESID 114 (A): HA 4.253 4.253 4.403 -0.150 RESID 114 (A): C 177.400 177.400 177.571 -0.171 RESID 114 (A): CA 52.116 52.116 52.093 0.024 RESID 114 (A): CB 19.202 19.202 17.286 1.916 RESID 114 (A): H 7.403 7.403 7.641 -0.238 RESID 115 (G): N 131.200 131.200 107.036 24.164 RESID 115 (G): C 175.300 175.300 174.663 0.637 RESID 115 (G): CA 45.484 45.484 45.059 0.425 RESID 115 (G): H 7.735 7.735 7.580 0.155 RESID 116 (M): N 118.811 118.811 119.439 -0.628 RESID 116 (M): HA 4.225 4.225 4.525 -0.300 RESID 116 (M): C 175.600 175.600 175.620 -0.020 RESID 116 (M): CA 56.950 56.950 54.776 2.174 RESID 116 (M): CB 33.851 33.851 33.037 0.814 RESID 116 (M): H 7.489 7.489 7.495 -0.006 RESID 117 (S): N 118.393 118.393 116.966 1.427 RESID 117 (S): HA 4.374 4.374 4.623 -0.249 RESID 117 (S): C 174.800 174.800 175.445 -0.645 RESID 117 (S): CA 56.930 56.930 56.498 0.432 RESID 117 (S): CB 65.623 65.623 65.549 0.074 RESID 117 (S): H 8.537 8.537 8.568 -0.031 RESID 118 (A): N 124.185 124.185 127.703 -3.518 RESID 118 (A): HA 3.946 3.946 4.205 -0.259 RESID 118 (A): C 170.200 170.200 179.287 -9.087 RESID 118 (A): CA 55.627 55.627 55.125 0.502 RESID 118 (A): CB 17.964 17.964 18.769 -0.805 RESID 118 (A): H 8.824 8.824 8.849 -0.025 RESID 119 (E): N 117.484 117.484 117.810 -0.326 RESID 119 (E): HA 3.954 3.954 4.044 -0.090 RESID 119 (E): C 169.700 169.700 178.237 -8.537 RESID 119 (E): CA 60.016 60.016 58.615 1.401 RESID 119 (E): CB 28.990 28.990 28.545 0.445 RESID 119 (E): H 8.747 8.747 8.618 0.129 RESID 120 (Q): N 121.575 121.575 118.625 2.950 RESID 120 (Q): HA 3.932 3.932 4.329 -0.397 RESID 120 (Q): C 177.900 177.900 177.880 0.020 RESID 120 (Q): CA 59.022 59.022 57.124 1.898 RESID 120 (Q): CB 28.870 28.870 29.452 -0.582 RESID 120 (Q): H 7.716 7.716 7.585 0.131 RESID 121 (I): N 120.829 120.829 122.063 -1.234 RESID 121 (I): HA 3.511 3.511 3.571 -0.060 RESID 121 (I): CA 65.948 65.948 65.988 -0.040 RESID 121 (I): CB 38.026 38.026 37.767 0.259 RESID 121 (I): H 8.282 8.282 8.474 -0.192 RESID 122 (E): N 119.183 119.183 117.196 1.987 RESID 122 (E): HA 3.760 3.760 4.054 -0.294 RESID 122 (E): C 178.900 178.900 177.822 1.078 RESID 122 (E): CA 59.188 59.188 58.946 0.242 RESID 122 (E): CB 28.963 28.963 29.201 -0.238 RESID 122 (E): H 8.192 8.192 8.203 -0.011 RESID 123 (Y): N 120.766 120.766 119.024 1.742 RESID 123 (Y): HA 4.010 4.010 4.307 -0.297 RESID 123 (Y): C 177.700 177.700 177.092 0.608 RESID 123 (Y): CA 61.797 61.797 61.291 0.506 RESID 123 (Y): CB 37.919 37.919 39.402 -1.483 RESID 123 (Y): H 7.637 7.637 7.565 0.072 RESID 124 (V): N 122.269 122.269 120.304 1.965 RESID 124 (V): HA 3.139 3.139 3.450 -0.311 RESID 124 (V): C 170.900 170.900 177.496 -6.596 RESID 124 (V): CA 67.172 67.172 67.317 -0.145 RESID 124 (V): CB 31.308 31.308 31.572 -0.264 RESID 124 (V): H 7.976 7.976 8.769 -0.793 RESID 125 (K): N 117.140 117.140 116.086 1.054 RESID 125 (K): HA 3.189 3.189 3.512 -0.323 RESID 125 (K): CA 58.878 58.878 57.689 1.189 RESID 125 (K): CB 32.179 32.179 31.486 0.693 RESID 125 (K): H 7.967 7.967 7.931 0.036 RESID 126 (A): N 118.076 118.076 121.162 -3.086 RESID 126 (A): HA 4.174 4.174 4.271 -0.097 RESID 126 (A): C 178.500 178.500 178.716 -0.216 RESID 126 (A): CA 52.910 52.910 53.397 -0.487 RESID 126 (A): CB 19.425 19.425 19.573 -0.148 RESID 126 (A): H 7.386 7.386 7.559 -0.173 RESID 127 (N): N 114.608 114.608 116.369 -1.761 RESID 127 (N): HA 4.647 4.647 4.535 0.112 RESID 127 (N): C 173.900 173.900 175.479 -1.579 RESID 127 (N): CA 54.749 54.749 55.179 -0.430 RESID 127 (N): CB 41.696 41.696 39.460 2.236 RESID 127 (N): H 7.276 7.276 7.759 -0.483 RESID 128 (L): N 122.909 122.909 121.594 1.315 RESID 128 (L): HA 4.529 4.529 4.654 -0.125 RESID 128 (L): CA 53.867 53.867 52.574 1.293 RESID 128 (L): CB 41.539 41.539 41.961 -0.422 RESID 128 (L): H 7.985 7.985 8.051 -0.066 RESID 129 (P): HA 4.448 4.448 4.788 -0.340 RESID 129 (P): C 177.500 177.500 176.034 1.466 RESID 129 (P): CA 62.193 62.193 62.171 0.022 RESID 129 (P): CB 32.142 32.142 32.650 -0.508 RESID 130 (Q): N 122.257 122.257 118.842 3.415 RESID 130 (Q): HA 4.110 4.110 4.760 -0.650 RESID 130 (Q): CA 56.201 56.201 53.995 2.206 RESID 130 (Q): CB 30.013 30.013 30.429 -0.416 RESID 130 (Q): H 8.493 8.493 8.359 0.134 RESID 131 (K): N 125.905 125.905 123.488 2.417 RESID 131 (K): HA 4.181 4.181 4.368 -0.187 RESID 131 (K): C 176.400 176.400 176.780 -0.380 RESID 131 (K): CA 56.137 56.137 55.691 0.446 RESID 131 (K): CB 35.078 35.078 31.140 3.938 RESID 131 (K): H 8.180 8.180 8.089 0.091 RESID 132 (G): N 123.073 123.073 113.010 10.063 RESID 132 (G): H 8.071 8.071 8.387 -0.316 RESID 133 (D): CA 54.013 54.013 55.052 -1.039 RESID 133 (D): CB 40.622 40.622 40.964 -0.341 RESID 134 (G): N 108.689 108.689 107.358 1.331 RESID 134 (G): CA 45.194 45.194 44.487 0.707 RESID 134 (G): H 7.729 7.729 7.919 -0.190 RESID 135 (Y): HA 4.723 4.723 4.677 0.046 RESID 135 (Y): C 175.300 175.300 175.180 0.120 RESID 135 (Y): CA 58.138 58.138 58.390 -0.252 RESID 135 (Y): CB 40.943 40.943 39.034 1.909 RESID 136 (D): N 122.768 122.768 124.034 -1.266 RESID 136 (D): HA 4.547 4.547 5.100 -0.553 RESID 136 (D): C 175.100 175.100 177.507 -2.407 RESID 136 (D): CA 52.882 52.882 52.837 0.045 RESID 136 (D): CB 41.308 41.308 42.052 -0.744 RESID 136 (D): H 8.737 8.737 8.569 0.168 RESID 137 (Y): N 124.052 124.052 124.303 -0.251 RESID 137 (Y): HA 4.218 4.218 4.337 -0.119 RESID 137 (Y): C 176.000 176.000 175.431 0.569 RESID 137 (Y): CA 58.786 58.786 59.154 -0.368 RESID 137 (Y): CB 38.481 38.481 37.357 1.124 RESID 137 (Y): H 7.526 7.526 8.286 -0.760 RESID 138 (A): N 124.484 124.484 122.747 1.737 RESID 138 (A): HA 3.867 3.867 3.874 -0.007 RESID 138 (A): CA 54.520 54.520 53.852 0.667 RESID 138 (A): CB 18.142 18.142 17.308 0.834 RESID 138 (A): H 7.839 7.839 7.754 0.085 RESID 139 (A): N 119.418 119.418 122.309 -2.891 RESID 139 (A): HA 4.070 4.070 4.037 0.033 RESID 139 (A): CA 53.304 53.304 55.180 -1.876 RESID 139 (A): CB 18.856 18.856 18.270 0.586 RESID 139 (A): H 7.632 7.632 8.128 -0.496 RESID 140 (W): N 119.411 119.411 120.528 -1.117 RESID 140 (W): HA 4.443 4.443 4.652 -0.209 RESID 140 (W): C 169.900 169.900 178.142 -8.242 RESID 140 (W): CA 58.403 58.403 60.704 -2.301 RESID 140 (W): CB 30.053 30.053 29.487 0.566 RESID 140 (W): H 7.618 7.618 7.531 0.087 RESID 141 (V): N 119.003 119.003 117.580 1.423 RESID 141 (V): HA 3.788 3.788 3.265 0.523 RESID 141 (V): C 177.600 177.600 177.539 0.061 RESID 141 (V): CA 62.843 62.843 65.239 -2.396 RESID 141 (V): CB 32.438 32.438 31.488 0.950 RESID 141 (V): H 7.715 7.715 7.722 -0.007 RESID 142 (K): N 123.396 123.396 117.772 5.624 RESID 142 (K): HA 4.183 4.183 4.101 0.082 RESID 142 (K): CA 56.610 56.610 58.612 -2.002 RESID 142 (K): CB 32.952 32.952 33.574 -0.622 RESID 142 (K): H 7.655 7.655 7.906 -0.251 RESID 143 (T): N 114.838 114.838 106.251 8.587 RESID 143 (T): HA 4.262 4.262 4.227 0.035 RESID 143 (T): CA 61.601 61.601 62.275 -0.674 RESID 143 (T): CB 69.843 69.843 69.265 0.578 RESID 143 (T): H 7.904 7.904 8.253 -0.349 N HA C CA CB H RESID 3 (S): 4.011 ----- 0.407 -3.108 -0.627 -0.116 RESID 4 (S): 1.022 0.002 -0.225 -0.323 0.528 -0.265 RESID 5 (G): -1.016 ----- 2.495 -0.039 ----- -0.141 RESID 6 (V): -4.001 -0.009 ----- -0.085 0.556 -0.131 RESID 7 (T): -0.308 -0.365 ----- 1.432 -0.413 0.288 RESID 8 (A): 1.030 -0.212 ----- 0.615 -0.241 0.060 RESID 9 (E): -0.074 -0.115 -9.695 0.836 0.072 0.070 RESID 10 (Q): 0.977 -0.486 -0.725 -0.596 -0.144 -0.811 RESID 11 (M): 2.367 -0.251 1.447 -0.823 -1.667 0.389 RESID 12 (Q): 1.016 0.016 0.381 0.390 -1.514 -0.377 RESID 13 (E): 0.800 -0.012 -9.159 -0.169 -0.354 -0.397 RESID 14 (F): -0.357 0.571 1.163 -1.925 -1.039 -0.182 RESID 15 (K): 2.463 1.634 -0.120 -0.288 0.510 1.454 RESID 16 (Q): -0.266 0.178 -9.180 1.228 0.654 0.378 RESID 17 (S): -0.904 0.080 -1.063 -0.443 -0.416 0.147 RESID 18 (F): 9.001 -1.356 0.046 4.054 1.024 0.826 RESID 19 (D): -5.564 -0.198 1.797 0.983 -0.869 0.253 RESID 20 (A): 0.585 -0.129 -9.032 0.515 -0.753 -0.184 RESID 21 (F): -0.332 -0.255 -0.621 -0.881 -1.290 -0.377 RESID 22 (D): 2.540 -0.473 2.009 -1.832 -4.763 -0.886 RESID 23 (G): 0.058 ----- -0.055 2.823 ----- -1.223 RESID 24 (N): -7.062 -0.203 0.974 -1.518 -0.898 -0.404 RESID 25 (H): -0.448 -0.144 -0.039 0.293 -2.530 -0.572 RESID 26 (D): -3.595 0.027 ----- -0.619 0.740 -0.477 RESID 27 (G): 5.628 ----- -0.150 1.076 ----- 2.146 RESID 28 (I): 4.113 0.269 2.372 -0.677 1.872 0.179 RESID 29 (L): 4.921 0.732 0.982 -0.887 -4.860 0.255 RESID 30 (D): 5.240 0.030 -2.082 0.001 -2.772 0.583 RESID 31 (K): -6.842 -0.263 -8.208 1.586 0.795 -0.333 RESID 32 (L): 1.086 0.257 -1.027 -0.674 -0.513 -0.624 RESID 33 (E): 6.200 0.005 ----- 0.439 2.051 0.875 RESID 34 (F): -3.430 0.005 -0.500 0.093 -2.061 0.950 RESID 35 (R): 1.669 -0.907 0.649 0.112 0.297 -1.160 RESID 36 (S): -0.281 -0.129 ----- -0.294 -0.110 0.285 RESID 37 (C): 1.874 -0.140 ----- -1.876 -1.298 -0.873 RESID 38 (L): -0.930 -0.115 -8.472 0.828 -0.188 -0.112 RESID 39 (S): -1.016 -0.481 0.575 0.058 -0.244 -0.044 RESID 40 (S): 1.939 -0.172 -0.124 1.128 -0.211 -0.292 RESID 41 (M): -1.728 -0.103 0.040 0.073 0.606 -0.442 RESID 42 (G): 0.691 ----- 1.132 0.557 ----- -0.134 RESID 43 (L): -1.906 -0.494 -0.367 -0.226 -0.391 -0.577 RESID 44 (I): -0.619 -0.233 0.374 -1.267 1.476 -0.666 RESID 45 (D): -3.642 -0.340 0.496 0.819 -3.726 -0.274 RESID 46 (I): 0.158 -0.340 -0.349 0.668 1.038 -0.441 RESID 47 (D): 2.816 0.229 -0.563 -2.382 0.476 0.143 RESID 48 (F): 2.332 -0.084 1.012 0.829 0.556 0.723 RESID 49 (T): -0.579 -0.005 0.368 -0.367 1.298 -0.088 RESID 50 (G): -1.485 ----- ----- 0.650 ----- -0.084 RESID 51 (G): 1.885 ----- ----- 0.149 ----- -0.436 RESID 52 (E): -4.127 0.155 -0.566 -1.022 1.444 -0.311 RESID 53 (D): -0.479 0.516 -0.498 -2.744 1.581 -0.004 RESID 54 (A): 3.311 -0.176 -8.473 0.881 -0.115 0.454 RESID 55 (Q): -0.524 0.095 0.624 -0.116 -0.450 0.474 RESID 56 (Y): 0.577 0.039 -0.690 -0.115 -0.846 -0.231 RESID 57 (D): -0.816 -0.600 -0.276 -0.897 -0.180 0.470 RESID 58 (A): -1.202 -0.065 -9.214 0.037 -0.648 -0.811 RESID 59 (I): 1.914 -0.039 0.687 0.963 0.934 0.002 RESID 60 (Y): -0.647 -0.188 1.034 1.141 -0.381 -0.093 RESID 61 (N): 1.236 -0.118 0.879 -0.197 -0.775 -0.149 RESID 62 (N): 3.541 -0.141 ----- 0.537 -0.008 0.520 RESID 63 (V): 0.476 -0.385 ----- 1.143 -0.276 0.247 RESID 64 (T): -8.274 -0.927 0.994 3.030 2.159 -0.512 RESID 65 (K): -9.141 -0.244 0.372 0.789 0.200 -0.743 RESID 66 (G): -0.625 ----- 1.322 0.301 ----- -0.169 RESID 67 (E): -0.555 -0.197 0.816 1.134 -0.963 -0.598 RESID 68 (N): -0.360 -0.061 -0.136 0.272 -2.332 0.094 RESID 69 (G): -1.828 ----- -1.678 -0.739 ----- -1.029 RESID 70 (V): 3.066 -0.684 -0.284 1.206 2.327 0.962 RESID 71 (S): 3.282 0.107 -0.984 -0.311 -0.474 0.910 RESID 72 (F): 2.663 -0.705 -1.026 -0.600 -0.864 0.312 RESID 73 (D): -1.936 -0.508 0.984 0.697 -0.924 0.149 RESID 74 (N): 0.301 0.112 -0.011 -1.169 -1.566 -0.110 RESID 75 (Y): 4.948 -0.239 -1.043 0.112 0.500 0.021 RESID 76 (V): 1.281 -0.993 -1.430 0.778 0.569 0.499 RESID 77 (Q): -1.840 -0.757 0.972 0.862 -0.510 -1.126 RESID 78 (Y): 1.138 -0.186 0.311 0.675 -0.787 0.111 RESID 79 (M): -1.570 -0.072 -8.785 -3.583 -1.815 -0.560 RESID 80 (K): 1.514 -0.049 -1.179 -0.243 0.052 0.379 RESID 81 (E): -0.377 -0.431 -1.119 -1.095 0.225 -0.154 RESID 82 (K): 1.507 -0.212 ----- -1.095 -0.659 -0.546 RESID 83 (N): 3.040 0.004 1.347 -0.655 -0.330 0.145 RESID 84 (D): 0.860 -0.105 ----- -0.619 0.457 -0.170 RESID 85 (E): 0.938 -0.110 ----- -0.064 -0.017 0.029 RESID 86 (N): 0.065 -0.341 ----- 0.345 -1.066 -0.248 RESID 87 (P): ----- -0.243 ----- 0.166 -1.292 ----- RESID 88 (S): 2.686 ----- ----- 0.096 0.119 -0.048 RESID 89 (P): ----- -0.606 1.525 3.086 0.695 ----- RESID 90 (E): -3.142 0.161 0.059 -0.978 0.511 0.664 RESID 91 (Q): 1.345 -0.440 0.150 -0.337 0.769 -0.783 RESID 92 (L): 2.106 0.087 -1.029 -0.146 0.064 0.083 RESID 93 (N): -0.340 -0.412 0.501 -0.220 -0.133 -0.112 RESID 94 (E): -0.574 -0.230 -0.441 0.257 -0.654 0.014 RESID 95 (I): -0.195 0.009 0.486 0.532 1.460 -0.979 RESID 96 (F): 3.656 0.067 -0.353 -0.132 -0.245 0.177 RESID 97 (S): 1.031 -0.336 0.171 0.732 -0.193 0.028 RESID 98 (T): -3.999 -0.113 0.159 -0.963 -0.531 -0.202 RESID 99 (I): 4.233 -0.251 -0.475 0.362 0.417 -0.490 RESID 100 (A): 2.319 0.124 ----- 0.499 1.232 0.422 RESID 101 (A): -1.563 0.177 ----- -1.199 -0.345 -0.828 RESID 102 (G): 6.459 ----- 0.818 0.780 ----- 0.062 RESID 103 (K): -3.085 -0.162 0.137 0.848 0.648 0.292 RESID 104 (D): -1.746 -0.114 -0.721 -1.646 0.038 -0.241 RESID 105 (S): -3.097 -0.467 0.501 -0.602 0.225 -0.070 RESID 106 (I): -9.189 0.459 ----- -1.190 0.938 -0.446 RESID 107 (T): ----- 0.080 ----- -0.456 0.676 ----- RESID 108 (E): -1.350 -0.035 ----- -0.323 0.300 0.270 RESID 109 (T): 2.658 -0.102 ----- 0.256 0.248 -0.214 RESID 110 (D): 0.911 -0.363 ----- 1.151 -0.174 -0.149 RESID 111 (M): 0.965 -0.773 ----- 2.056 1.004 0.012 RESID 112 (Q): -0.565 -0.030 ----- 0.187 -0.077 -0.394 RESID 113 (K): 5.670 -0.357 ----- 3.167 -0.205 0.744 RESID 114 (A): -2.428 -0.150 -0.171 0.024 1.916 -0.238 RESID 115 (G): 24.164 ----- 0.637 0.425 ----- 0.155 RESID 116 (M): -0.628 -0.300 -0.020 2.174 0.814 -0.006 RESID 117 (S): 1.427 -0.249 -0.645 0.432 0.074 -0.031 RESID 118 (A): -3.518 -0.259 -9.087 0.502 -0.805 -0.025 RESID 119 (E): -0.326 -0.090 -8.537 1.401 0.445 0.129 RESID 120 (Q): 2.950 -0.397 0.020 1.898 -0.582 0.131 RESID 121 (I): -1.234 -0.060 ----- -0.040 0.259 -0.192 RESID 122 (E): 1.987 -0.294 1.078 0.242 -0.238 -0.011 RESID 123 (Y): 1.742 -0.297 0.608 0.506 -1.483 0.072 RESID 124 (V): 1.965 -0.311 -6.596 -0.145 -0.264 -0.793 RESID 125 (K): 1.054 -0.323 ----- 1.189 0.693 0.036 RESID 126 (A): -3.086 -0.097 -0.216 -0.487 -0.148 -0.173 RESID 127 (N): -1.761 0.112 -1.579 -0.430 2.236 -0.483 RESID 128 (L): 1.315 -0.125 ----- 1.293 -0.422 -0.066 RESID 129 (P): ----- -0.340 1.466 0.022 -0.508 ----- RESID 130 (Q): 3.415 -0.650 ----- 2.206 -0.416 0.134 RESID 131 (K): 2.417 -0.187 -0.380 0.446 3.938 0.091 RESID 132 (G): 10.063 ----- ----- ----- ----- -0.316 RESID 133 (D): ----- ----- ----- -1.039 -0.341 ----- RESID 134 (G): 1.331 ----- ----- 0.707 ----- -0.190 RESID 135 (Y): ----- 0.046 0.120 -0.252 1.909 ----- RESID 136 (D): -1.266 -0.553 -2.407 0.045 -0.744 0.168 RESID 137 (Y): -0.251 -0.119 0.569 -0.368 1.124 -0.760 RESID 138 (A): 1.737 -0.007 ----- 0.667 0.834 0.085 RESID 139 (A): -2.891 0.033 ----- -1.876 0.586 -0.496 RESID 140 (W): -1.117 -0.209 -8.242 -2.301 0.566 0.087 RESID 141 (V): 1.423 0.523 0.061 -2.396 0.950 -0.007 RESID 142 (K): 5.624 0.082 ----- -2.002 -0.622 -0.251 RESID 143 (T): 8.587 0.035 ----- -0.674 0.578 -0.349 DATA CS_STAT_INFO N RMS: 3.775 ppm Count: 135 Average Difference: -0.587 +/- 3.743 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 145 Average Difference: 0.132 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 3.219 ppm Count: 104 Average Difference: 0.941 +/- 3.093 ppm DATA CS_STAT_INFO CA RMS: 1.194 ppm Count: 141 Average Difference: -0.050 +/- 1.197 ppm DATA CS_STAT_INFO CB RMS: 1.223 ppm Count: 129 Average Difference: 0.070 +/- 1.225 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 135 Average Difference: 0.077 +/- 0.499 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 174.016 4.884 RESID 2 (S): CA 57.200 57.200 58.062 -0.862 RESID 3 (S): N 121.400 121.400 118.358 3.042 RESID 3 (S): C 174.700 174.700 174.552 0.148 RESID 3 (S): CA 54.500 54.500 57.805 -3.305 RESID 3 (S): CB 63.800 63.800 64.228 -0.428 RESID 3 (S): H 7.600 7.600 8.385 -0.785 RESID 4 (S): N 118.232 118.232 119.148 -0.916 RESID 4 (S): HA 4.352 4.352 4.573 -0.221 RESID 4 (S): C 175.000 175.000 175.608 -0.608 RESID 4 (S): CA 58.739 58.739 57.918 0.821 RESID 4 (S): CB 63.735 63.735 64.196 -0.461 RESID 4 (S): H 8.245 8.245 8.536 -0.291 RESID 5 (G): N 111.015 111.015 112.968 -1.953 RESID 5 (G): C 175.900 175.900 174.558 1.342 RESID 5 (G): CA 45.178 45.178 45.472 -0.294 RESID 5 (G): H 8.282 8.282 8.709 -0.427 RESID 6 (V): N 119.582 119.582 120.051 -0.469 RESID 6 (V): HA 4.336 4.336 4.370 -0.034 RESID 6 (V): CA 61.360 61.360 60.454 0.906 RESID 6 (V): CB 33.324 33.324 34.988 -1.664 RESID 6 (V): H 7.829 7.829 7.486 0.343 RESID 7 (T): N 118.152 118.152 120.699 -2.547 RESID 7 (T): HA 4.319 4.319 4.319 -0.000 RESID 7 (T): CA 61.162 61.162 61.695 -0.533 RESID 7 (T): CB 71.098 71.098 69.918 1.180 RESID 7 (T): H 8.366 8.366 8.410 -0.044 RESID 8 (A): N 124.443 124.443 128.732 -4.289 RESID 8 (A): HA 4.013 4.013 4.144 -0.131 RESID 8 (A): CA 55.321 55.321 54.611 0.710 RESID 8 (A): CB 17.954 17.954 18.612 -0.658 RESID 8 (A): H 8.796 8.796 8.889 -0.093 RESID 9 (E): N 118.606 118.606 118.901 -0.295 RESID 9 (E): HA 3.922 3.922 3.991 -0.069 RESID 9 (E): C 169.300 169.300 178.418 -9.118 RESID 9 (E): CA 60.093 60.093 59.882 0.211 RESID 9 (E): CB 28.933 28.933 29.288 -0.355 RESID 9 (E): H 8.646 8.646 7.925 0.721 RESID 10 (Q): N 121.225 121.225 119.088 2.137 RESID 10 (Q): HA 3.693 3.693 4.242 -0.549 RESID 10 (Q): C 177.800 177.800 178.906 -1.106 RESID 10 (Q): CA 58.328 58.328 58.726 -0.398 RESID 10 (Q): CB 28.672 28.672 28.579 0.093 RESID 10 (Q): H 7.685 7.685 7.632 0.053 RESID 11 (M): N 118.608 118.608 117.870 0.738 RESID 11 (M): HA 4.312 4.312 4.501 -0.189 RESID 11 (M): C 178.800 178.800 177.816 0.984 RESID 11 (M): CA 57.764 57.764 58.448 -0.684 RESID 11 (M): CB 30.911 30.911 32.571 -1.660 RESID 11 (M): H 8.346 8.346 8.044 0.302 RESID 12 (Q): N 118.886 118.886 119.018 -0.132 RESID 12 (Q): HA 4.054 4.054 4.315 -0.261 RESID 12 (Q): C 178.500 178.500 177.660 0.840 RESID 12 (Q): CA 58.776 58.776 58.152 0.624 RESID 12 (Q): CB 28.168 28.168 29.053 -0.885 RESID 12 (Q): H 7.737 7.737 7.741 -0.004 RESID 13 (E): N 121.503 121.503 119.677 1.826 RESID 13 (E): HA 4.057 4.057 4.327 -0.271 RESID 13 (E): C 170.100 170.100 178.552 -8.452 RESID 13 (E): CA 59.477 59.477 58.017 1.460 RESID 13 (E): CB 29.118 29.118 30.321 -1.203 RESID 13 (E): H 7.614 7.614 8.070 -0.456 RESID 14 (F): N 119.656 119.656 121.159 -1.503 RESID 14 (F): HA 5.120 5.120 4.931 0.189 RESID 14 (F): C 178.400 178.400 177.913 0.487 RESID 14 (F): CA 57.878 57.878 60.206 -2.328 RESID 14 (F): CB 37.830 37.830 39.416 -1.586 RESID 14 (F): H 8.661 8.661 8.969 -0.308 RESID 15 (K): N 121.752 121.752 119.699 2.053 RESID 15 (K): HA 4.030 4.030 3.922 0.108 RESID 15 (K): C 177.600 177.600 177.394 0.206 RESID 15 (K): CA 59.095 59.095 58.285 0.810 RESID 15 (K): CB 32.008 32.008 31.774 0.234 RESID 15 (K): H 8.620 8.620 7.859 0.761 RESID 16 (Q): N 117.648 117.648 119.368 -1.720 RESID 16 (Q): HA 4.132 4.132 4.118 0.014 RESID 16 (Q): C 169.500 169.500 177.599 -8.099 RESID 16 (Q): CA 59.172 59.172 58.930 0.242 RESID 16 (Q): CB 28.548 28.548 29.832 -1.284 RESID 16 (Q): H 7.994 7.994 7.898 0.096 RESID 17 (S): N 115.990 115.990 117.204 -1.214 RESID 17 (S): HA 4.353 4.353 4.375 -0.022 RESID 17 (S): C 175.100 175.100 177.309 -2.209 RESID 17 (S): CA 61.404 61.404 61.981 -0.577 RESID 17 (S): CB 62.851 62.851 63.675 -0.824 RESID 17 (S): H 8.238 8.238 8.661 -0.423 RESID 18 (F): N 124.236 124.236 121.609 2.627 RESID 18 (F): HA 3.626 3.626 4.846 -1.220 RESID 18 (F): C 177.400 177.400 177.317 0.083 RESID 18 (F): CA 62.408 62.408 59.844 2.564 RESID 18 (F): CB 40.164 40.164 38.859 1.305 RESID 18 (F): H 8.605 8.605 8.616 -0.011 RESID 19 (D): N 116.393 116.393 120.913 -4.520 RESID 19 (D): HA 4.297 4.297 3.340 0.957 RESID 19 (D): C 178.900 178.900 178.289 0.611 RESID 19 (D): CA 57.151 57.151 57.122 0.029 RESID 19 (D): CB 40.100 40.100 40.560 -0.461 RESID 19 (D): H 8.539 8.539 7.418 1.121 RESID 20 (A): N 121.291 121.291 121.289 0.002 RESID 20 (A): HA 3.865 3.865 3.892 -0.027 RESID 20 (A): C 169.300 169.300 178.254 -8.954 RESID 20 (A): CA 54.443 54.443 54.398 0.045 RESID 20 (A): CB 17.830 17.830 18.346 -0.516 RESID 20 (A): H 7.600 7.600 7.839 -0.239 RESID 21 (F): N 114.007 114.007 114.520 -0.513 RESID 21 (F): HA 4.287 4.287 4.695 -0.408 RESID 21 (F): C 175.000 175.000 175.087 -0.087 RESID 21 (F): CA 59.469 59.469 57.653 1.816 RESID 21 (F): CB 39.508 39.508 39.762 -0.254 RESID 21 (F): H 7.308 7.308 7.337 -0.029 RESID 22 (D): N 122.514 122.514 120.254 2.260 RESID 22 (D): HA 4.402 4.402 4.909 -0.507 RESID 22 (D): C 177.500 177.500 176.771 0.729 RESID 22 (D): CA 52.146 52.146 52.865 -0.719 RESID 22 (D): CB 38.170 38.170 43.287 -5.117 RESID 22 (D): H 7.356 7.356 7.508 -0.152 RESID 23 (G): N 111.760 111.760 109.208 2.552 RESID 23 (G): C 174.300 174.300 174.488 -0.188 RESID 23 (G): CA 47.327 47.327 45.809 1.518 RESID 23 (G): H 7.578 7.578 8.759 -1.181 RESID 24 (N): N 113.459 113.459 119.408 -5.949 RESID 24 (N): HA 4.578 4.578 4.721 -0.143 RESID 24 (N): C 175.100 175.100 175.127 -0.027 RESID 24 (N): CA 50.900 50.900 52.834 -1.934 RESID 24 (N): CB 36.737 36.737 39.954 -3.217 RESID 24 (N): H 7.506 7.506 8.707 -1.201 RESID 25 (H): N 115.226 115.226 116.938 -1.712 RESID 25 (H): HA 4.194 4.194 4.251 -0.057 RESID 25 (H): C 174.100 174.100 174.171 -0.071 RESID 25 (H): CA 56.193 56.193 57.220 -1.027 RESID 25 (H): CB 26.312 26.312 26.851 -0.539 RESID 25 (H): H 7.567 7.567 9.193 -1.626 RESID 26 (D): N 118.449 118.449 117.369 1.080 RESID 26 (D): HA 4.650 4.650 4.577 0.073 RESID 26 (D): CA 53.145 53.145 54.380 -1.234 RESID 26 (D): CB 40.831 40.831 40.620 0.211 RESID 26 (D): H 8.209 8.209 8.276 -0.067 RESID 27 (G): N 113.412 113.412 107.145 6.267 RESID 27 (G): C 172.600 172.600 173.608 -1.008 RESID 27 (G): CA 45.746 45.746 44.905 0.841 RESID 27 (G): H 10.418 10.418 8.790 1.628 RESID 28 (I): N 117.354 117.354 116.713 0.641 RESID 28 (I): HA 4.773 4.773 5.008 -0.235 RESID 28 (I): C 175.500 175.500 173.310 2.190 RESID 28 (I): CA 58.674 58.674 59.380 -0.706 RESID 28 (I): CB 42.992 42.992 41.582 1.410 RESID 28 (I): H 7.656 7.656 7.117 0.539 RESID 29 (L): N 126.371 126.371 121.701 4.670 RESID 29 (L): HA 5.405 5.405 5.286 0.119 RESID 29 (L): C 176.000 176.000 175.014 0.986 RESID 29 (L): CA 52.435 52.435 53.025 -0.590 RESID 29 (L): CB 41.776 41.776 47.134 -5.358 RESID 29 (L): H 8.920 8.920 8.921 -0.001 RESID 30 (D): N 125.973 125.973 122.294 3.679 RESID 30 (D): HA 4.658 4.658 4.879 -0.221 RESID 30 (D): C 174.700 174.700 176.828 -2.128 RESID 30 (D): CA 52.633 52.633 52.715 -0.082 RESID 30 (D): CB 40.606 40.606 43.857 -3.251 RESID 30 (D): H 9.230 9.230 8.866 0.364 RESID 31 (K): N 116.128 116.128 123.559 -7.431 RESID 31 (K): HA 3.583 3.583 4.300 -0.717 RESID 31 (K): C 170.100 170.100 178.923 -8.823 RESID 31 (K): CA 60.769 60.769 59.489 1.280 RESID 31 (K): CB 33.070 33.070 32.506 0.564 RESID 31 (K): H 8.140 8.140 8.625 -0.485 RESID 32 (L): N 120.781 120.781 118.375 2.406 RESID 32 (L): HA 4.126 4.126 3.955 0.171 RESID 32 (L): C 177.500 177.500 178.740 -1.240 RESID 32 (L): CA 57.668 57.668 57.643 0.025 RESID 32 (L): CB 41.405 41.405 41.980 -0.575 RESID 32 (L): H 8.005 8.005 8.801 -0.796 RESID 33 (E): N 124.356 124.356 118.770 5.586 RESID 33 (E): HA 4.113 4.113 4.415 -0.302 RESID 33 (E): CA 59.037 59.037 57.035 2.002 RESID 33 (E): CB 31.189 31.189 29.138 2.051 RESID 33 (E): H 8.790 8.790 7.933 0.857 RESID 34 (F): N 118.327 118.327 123.466 -5.139 RESID 34 (F): HA 4.300 4.300 4.395 -0.095 RESID 34 (F): C 176.500 176.500 176.789 -0.289 RESID 34 (F): CA 59.766 59.766 59.570 0.196 RESID 34 (F): CB 36.975 36.975 39.161 -2.186 RESID 34 (F): H 9.487 9.487 8.949 0.538 RESID 35 (R): N 121.806 121.806 119.890 1.916 RESID 35 (R): HA 3.118 3.118 4.064 -0.946 RESID 35 (R): C 178.700 178.700 178.100 0.600 RESID 35 (R): CA 59.739 59.739 60.802 -1.063 RESID 35 (R): CB 29.600 29.600 29.861 -0.261 RESID 35 (R): H 7.099 7.099 8.546 -1.447 RESID 36 (S): N 115.789 115.789 116.524 -0.735 RESID 36 (S): HA 3.957 3.957 4.252 -0.295 RESID 36 (S): CA 61.673 61.673 61.066 0.606 RESID 36 (S): CB 62.650 62.650 63.112 -0.462 RESID 36 (S): H 7.690 7.690 7.576 0.114 RESID 37 (C): N 123.683 123.683 122.124 1.559 RESID 37 (C): HA 2.067 2.067 3.310 -1.243 RESID 37 (C): CA 61.148 61.148 63.530 -2.382 RESID 37 (C): CB 26.027 26.027 27.587 -1.560 RESID 37 (C): H 7.528 7.528 8.220 -0.692 RESID 38 (L): N 117.642 117.642 118.850 -1.208 RESID 38 (L): HA 3.701 3.701 3.849 -0.148 RESID 38 (L): C 170.300 170.300 178.536 -8.236 RESID 38 (L): CA 58.198 58.198 57.492 0.706 RESID 38 (L): CB 41.143 41.143 41.233 -0.090 RESID 38 (L): H 7.901 7.901 8.508 -0.607 RESID 39 (S): N 115.268 115.268 115.797 -0.529 RESID 39 (S): HA 4.118 4.118 4.430 -0.312 RESID 39 (S): C 178.300 178.300 177.357 0.943 RESID 39 (S): CA 61.488 61.488 61.044 0.445 RESID 39 (S): CB 62.551 62.551 63.097 -0.546 RESID 39 (S): H 8.344 8.344 8.223 0.121 RESID 40 (S): N 119.842 119.842 119.311 0.531 RESID 40 (S): HA 4.253 4.253 4.295 -0.042 RESID 40 (S): C 175.800 175.800 175.660 0.140 RESID 40 (S): CA 61.687 61.687 60.695 0.992 RESID 40 (S): CB 63.050 63.050 63.041 0.009 RESID 40 (S): H 7.900 7.900 8.012 -0.112 RESID 41 (M): N 117.799 117.799 117.705 0.094 RESID 41 (M): HA 4.427 4.427 4.505 -0.078 RESID 41 (M): C 176.200 176.200 176.078 0.122 RESID 41 (M): CA 56.154 56.154 55.698 0.456 RESID 41 (M): CB 34.320 34.320 33.376 0.945 RESID 41 (M): H 7.364 7.364 7.562 -0.198 RESID 42 (G): N 107.942 107.942 107.676 0.266 RESID 42 (G): C 175.100 175.100 174.334 0.766 RESID 42 (G): CA 46.107 46.107 46.070 0.037 RESID 42 (G): H 7.741 7.741 7.618 0.123 RESID 43 (L): N 118.548 118.548 119.833 -1.285 RESID 43 (L): HA 4.192 4.192 4.432 -0.240 RESID 43 (L): C 176.200 176.200 176.855 -0.655 RESID 43 (L): CA 55.772 55.772 55.881 -0.109 RESID 43 (L): CB 43.192 43.192 43.166 0.026 RESID 43 (L): H 7.721 7.721 8.293 -0.572 RESID 44 (I): N 112.479 112.479 114.575 -2.096 RESID 44 (I): HA 4.327 4.327 4.289 0.038 RESID 44 (I): C 174.200 174.200 174.752 -0.552 RESID 44 (I): CA 58.969 58.969 60.157 -1.188 RESID 44 (I): CB 41.218 41.218 39.459 1.759 RESID 44 (I): H 7.024 7.024 7.632 -0.608 RESID 45 (D): N 123.389 123.389 124.882 -1.493 RESID 45 (D): HA 4.513 4.513 4.668 -0.155 RESID 45 (D): C 176.000 176.000 175.463 0.537 RESID 45 (D): CA 54.284 54.284 53.835 0.449 RESID 45 (D): CB 41.201 41.201 41.713 -0.512 RESID 45 (D): H 8.424 8.424 8.572 -0.148 RESID 46 (I): N 121.098 121.098 123.031 -1.933 RESID 46 (I): HA 3.875 3.875 4.152 -0.277 RESID 46 (I): C 175.500 175.500 175.412 0.088 RESID 46 (I): CA 61.644 61.644 60.952 0.692 RESID 46 (I): CB 38.912 38.912 36.614 2.298 RESID 46 (I): H 7.972 7.972 8.636 -0.663 RESID 47 (D): N 123.479 123.479 122.689 0.790 RESID 47 (D): HA 4.530 4.530 4.581 -0.051 RESID 47 (D): C 176.000 176.000 176.095 -0.095 RESID 47 (D): CA 53.801 53.801 56.139 -2.338 RESID 47 (D): CB 41.216 41.216 42.446 -1.230 RESID 47 (D): H 8.138 8.138 7.661 0.477 RESID 48 (F): N 122.260 122.260 121.949 0.311 RESID 48 (F): HA 4.534 4.534 4.511 0.023 RESID 48 (F): C 176.400 176.400 175.140 1.260 RESID 48 (F): CA 58.067 58.067 57.907 0.160 RESID 48 (F): CB 39.188 39.188 38.998 0.190 RESID 48 (F): H 8.174 8.174 7.912 0.262 RESID 49 (T): N 115.040 115.040 124.720 -9.680 RESID 49 (T): HA 4.188 4.188 4.102 0.086 RESID 49 (T): C 175.500 175.500 175.087 0.413 RESID 49 (T): CA 62.578 62.578 64.192 -1.613 RESID 49 (T): CB 69.866 69.866 68.237 1.629 RESID 49 (T): H 8.251 8.251 8.043 0.208 RESID 50 (G): N 111.084 111.084 116.003 -4.919 RESID 50 (G): CA 45.502 45.502 44.862 0.640 RESID 50 (G): H 7.848 7.848 8.471 -0.623 RESID 51 (G): N 109.185 109.185 111.754 -2.569 RESID 51 (G): CA 45.027 45.027 44.646 0.381 RESID 51 (G): H 8.053 8.053 7.831 0.222 RESID 52 (E): N 121.293 121.293 121.458 -0.165 RESID 52 (E): HA 4.180 4.180 4.110 0.070 RESID 52 (E): C 176.300 176.300 177.940 -1.640 RESID 52 (E): CA 56.886 56.886 59.141 -2.255 RESID 52 (E): CB 30.180 30.180 29.063 1.117 RESID 52 (E): H 8.283 8.283 7.778 0.505 RESID 53 (D): N 123.950 123.950 118.969 4.981 RESID 53 (D): HA 4.619 4.619 4.302 0.317 RESID 53 (D): C 176.200 176.200 177.102 -0.902 RESID 53 (D): CA 54.205 54.205 56.119 -1.914 RESID 53 (D): CB 41.734 41.734 40.002 1.732 RESID 53 (D): H 8.653 8.653 8.668 -0.015 RESID 54 (A): N 125.053 125.053 122.267 2.786 RESID 54 (A): HA 4.090 4.090 4.215 -0.125 RESID 54 (A): C 170.500 170.500 179.647 -9.147 RESID 54 (A): CA 55.025 55.025 54.721 0.304 RESID 54 (A): CB 18.681 18.681 18.610 0.071 RESID 54 (A): H 8.274 8.274 8.037 0.237 RESID 55 (Q): N 119.004 119.004 118.107 0.897 RESID 55 (Q): HA 4.059 4.059 4.002 0.057 RESID 55 (Q): C 178.700 178.700 178.632 0.068 RESID 55 (Q): CA 58.824 58.824 58.576 0.248 RESID 55 (Q): CB 28.216 28.216 28.651 -0.435 RESID 55 (Q): H 8.223 8.223 8.203 0.020 RESID 56 (Y): N 120.546 120.546 120.721 -0.175 RESID 56 (Y): HA 4.151 4.151 4.109 0.042 RESID 56 (Y): C 176.600 176.600 177.485 -0.885 RESID 56 (Y): CA 60.802 60.802 60.776 0.026 RESID 56 (Y): CB 37.560 37.560 38.261 -0.701 RESID 56 (Y): H 8.210 8.210 8.086 0.124 RESID 57 (D): N 119.988 119.988 119.920 0.068 RESID 57 (D): HA 3.835 3.835 4.579 -0.744 RESID 57 (D): C 178.100 178.100 178.065 0.035 RESID 57 (D): CA 58.013 58.013 57.561 0.452 RESID 57 (D): CB 40.070 40.070 40.645 -0.575 RESID 57 (D): H 8.399 8.399 8.168 0.231 RESID 58 (A): N 120.051 120.051 121.653 -1.602 RESID 58 (A): HA 4.055 4.055 4.173 -0.118 RESID 58 (A): C 170.300 170.300 179.092 -8.792 RESID 58 (A): CA 55.069 55.069 54.884 0.185 RESID 58 (A): CB 17.960 17.960 18.572 -0.612 RESID 58 (A): H 7.311 7.311 8.015 -0.704 RESID 59 (I): N 120.713 120.713 117.181 3.532 RESID 59 (I): HA 3.673 3.673 4.218 -0.545 RESID 59 (I): C 177.900 177.900 177.682 0.218 RESID 59 (I): CA 65.433 65.433 63.249 2.184 RESID 59 (I): CB 38.891 38.891 38.601 0.290 RESID 59 (I): H 7.491 7.491 7.657 -0.166 RESID 60 (Y): N 120.054 120.054 121.672 -1.618 RESID 60 (Y): HA 3.616 3.616 3.910 -0.294 RESID 60 (Y): C 178.300 178.300 176.904 1.396 RESID 60 (Y): CA 62.789 62.789 61.772 1.017 RESID 60 (Y): CB 37.908 37.908 38.641 -0.733 RESID 60 (Y): H 8.579 8.579 8.650 -0.071 RESID 61 (N): N 118.196 118.196 116.133 2.063 RESID 61 (N): HA 4.069 4.069 4.327 -0.258 RESID 61 (N): C 177.400 177.400 175.760 1.640 RESID 61 (N): CA 56.137 56.137 56.636 -0.499 RESID 61 (N): CB 37.892 37.892 38.655 -0.763 RESID 61 (N): H 8.423 8.423 8.650 -0.227 RESID 62 (N): N 119.601 119.601 117.432 2.169 RESID 62 (N): HA 4.386 4.386 4.567 -0.181 RESID 62 (N): CA 55.792 55.792 55.219 0.573 RESID 62 (N): CB 38.785 38.785 39.370 -0.585 RESID 62 (N): H 7.842 7.842 7.593 0.249 RESID 63 (V): N 119.736 119.736 120.561 -0.825 RESID 63 (V): HA 3.578 3.578 3.911 -0.333 RESID 63 (V): CA 65.435 65.435 65.193 0.242 RESID 63 (V): CB 31.940 31.940 32.119 -0.179 RESID 63 (V): H 8.236 8.236 7.948 0.288 RESID 64 (T): N 106.873 106.873 111.019 -4.146 RESID 64 (T): HA 3.741 3.741 4.298 -0.557 RESID 64 (T): C 176.700 176.700 174.671 2.029 RESID 64 (T): CA 63.553 63.553 61.574 1.979 RESID 64 (T): CB 69.964 69.964 69.252 0.712 RESID 64 (T): H 7.489 7.489 7.779 -0.290 RESID 65 (K): N 117.048 117.048 122.941 -5.893 RESID 65 (K): HA 3.834 3.834 4.282 -0.448 RESID 65 (K): C 176.900 176.900 177.423 -0.523 RESID 65 (K): CA 57.080 57.080 56.374 0.706 RESID 65 (K): CB 30.114 30.114 32.989 -2.875 RESID 65 (K): H 7.486 7.486 8.827 -1.341 RESID 66 (G): N 105.864 105.864 105.916 -0.052 RESID 66 (G): C 175.300 175.300 172.853 2.447 RESID 66 (G): CA 45.113 45.113 45.170 -0.058 RESID 66 (G): H 7.916 7.916 7.974 -0.058 RESID 67 (E): N 120.432 120.432 120.009 0.423 RESID 67 (E): HA 4.199 4.199 4.568 -0.369 RESID 67 (E): C 175.900 175.900 174.717 1.183 RESID 67 (E): CA 56.148 56.148 54.034 2.114 RESID 67 (E): CB 30.096 30.096 31.500 -1.403 RESID 67 (E): H 7.497 7.497 7.920 -0.423 RESID 68 (N): N 119.053 119.053 119.847 -0.794 RESID 68 (N): HA 4.684 4.684 5.719 -1.035 RESID 68 (N): C 174.600 174.600 175.090 -0.490 RESID 68 (N): CA 53.020 53.020 52.375 0.645 RESID 68 (N): CB 37.355 37.355 39.204 -1.849 RESID 68 (N): H 8.575 8.575 8.599 -0.024 RESID 69 (G): N 110.097 110.097 113.741 -3.644 RESID 69 (G): C 171.800 171.800 172.921 -1.121 RESID 69 (G): CA 43.903 43.903 44.839 -0.936 RESID 69 (G): H 7.195 7.195 8.751 -1.556 RESID 70 (V): N 121.816 121.816 118.995 2.821 RESID 70 (V): HA 3.542 3.542 4.466 -0.924 RESID 70 (V): C 175.200 175.200 174.923 0.277 RESID 70 (V): CA 62.807 62.807 60.235 2.572 RESID 70 (V): CB 32.625 32.625 31.267 1.358 RESID 70 (V): H 9.166 9.166 8.293 0.873 RESID 71 (S): N 124.469 124.469 121.938 2.531 RESID 71 (S): HA 4.719 4.719 4.652 0.067 RESID 71 (S): C 174.700 174.700 175.361 -0.661 RESID 71 (S): CA 56.645 56.645 57.392 -0.747 RESID 71 (S): CB 65.072 65.072 64.835 0.237 RESID 71 (S): H 8.748 8.748 7.718 1.030 RESID 72 (F): N 123.011 123.011 119.463 3.548 RESID 72 (F): HA 3.637 3.637 4.432 -0.795 RESID 72 (F): C 176.800 176.800 177.649 -0.849 RESID 72 (F): CA 61.722 61.722 61.249 0.473 RESID 72 (F): CB 38.009 38.009 38.042 -0.034 RESID 72 (F): H 9.167 9.167 8.810 0.357 RESID 73 (D): N 116.787 116.787 118.475 -1.688 RESID 73 (D): HA 3.941 3.941 4.480 -0.539 RESID 73 (D): C 178.900 178.900 177.490 1.410 RESID 73 (D): CA 57.564 57.564 55.910 1.654 RESID 73 (D): CB 40.400 40.400 40.184 0.216 RESID 73 (D): H 8.256 8.256 8.055 0.201 RESID 74 (N): N 119.445 119.445 118.466 0.979 RESID 74 (N): HA 4.452 4.452 4.307 0.145 RESID 74 (N): C 177.600 177.600 177.061 0.539 RESID 74 (N): CA 55.282 55.282 56.465 -1.183 RESID 74 (N): CB 37.071 37.071 38.129 -1.058 RESID 74 (N): H 7.566 7.566 7.883 -0.317 RESID 75 (Y): N 125.730 125.730 121.252 4.478 RESID 75 (Y): HA 3.835 3.835 4.000 -0.165 RESID 75 (Y): C 176.200 176.200 177.005 -0.805 RESID 75 (Y): CA 62.040 62.040 61.803 0.237 RESID 75 (Y): CB 38.956 38.956 38.590 0.366 RESID 75 (Y): H 8.566 8.566 8.480 0.086 RESID 76 (V): N 119.563 119.563 118.913 0.650 RESID 76 (V): HA 2.514 2.514 3.336 -0.822 RESID 76 (V): C 177.100 177.100 178.028 -0.928 RESID 76 (V): CA 66.698 66.698 66.253 0.445 RESID 76 (V): CB 31.477 31.477 31.066 0.411 RESID 76 (V): H 8.183 8.183 7.451 0.732 RESID 77 (Q): N 116.604 116.604 120.062 -3.458 RESID 77 (Q): HA 3.666 3.666 3.954 -0.288 RESID 77 (Q): C 177.700 177.700 177.647 0.053 RESID 77 (Q): CA 58.942 58.942 58.615 0.327 RESID 77 (Q): CB 28.026 28.026 28.118 -0.092 RESID 77 (Q): H 7.252 7.252 8.480 -1.228 RESID 78 (Y): N 119.637 119.637 121.090 -1.453 RESID 78 (Y): HA 4.089 4.089 4.191 -0.102 RESID 78 (Y): C 177.300 177.300 177.759 -0.459 RESID 78 (Y): CA 61.104 61.104 60.970 0.134 RESID 78 (Y): CB 38.676 38.676 38.105 0.571 RESID 78 (Y): H 7.546 7.546 7.702 -0.156 RESID 79 (M): N 117.108 117.108 118.079 -0.971 RESID 79 (M): HA 3.733 3.733 3.804 -0.071 RESID 79 (M): C 169.500 169.500 177.474 -7.974 RESID 79 (M): CA 55.881 55.881 58.472 -2.591 RESID 79 (M): CB 31.061 31.061 32.870 -1.809 RESID 79 (M): H 8.167 8.167 8.184 -0.017 RESID 80 (K): N 120.568 120.568 119.224 1.344 RESID 80 (K): HA 3.958 3.958 4.002 -0.044 RESID 80 (K): C 178.100 178.100 178.958 -0.858 RESID 80 (K): CA 58.844 58.844 59.137 -0.293 RESID 80 (K): CB 32.027 32.027 31.912 0.115 RESID 80 (K): H 8.287 8.287 8.232 0.055 RESID 81 (E): N 119.434 119.434 118.569 0.865 RESID 81 (E): HA 3.987 3.987 4.279 -0.292 RESID 81 (E): C 178.400 178.400 178.156 0.244 RESID 81 (E): CA 58.205 58.205 57.735 0.470 RESID 81 (E): CB 29.297 29.297 29.451 -0.153 RESID 81 (E): H 7.466 7.466 8.010 -0.544 RESID 82 (K): N 119.075 119.075 117.723 1.352 RESID 82 (K): HA 3.944 3.944 4.375 -0.431 RESID 82 (K): CA 56.567 56.567 55.800 0.767 RESID 82 (K): CB 31.055 31.055 32.097 -1.042 RESID 82 (K): H 7.665 7.665 7.537 0.128 RESID 83 (N): N 118.984 118.984 119.882 -0.898 RESID 83 (N): HA 4.533 4.533 4.456 0.077 RESID 83 (N): C 177.400 177.400 176.749 0.651 RESID 83 (N): CA 54.286 54.286 56.103 -1.817 RESID 83 (N): CB 39.094 39.094 38.342 0.753 RESID 83 (N): H 7.873 7.873 8.051 -0.178 RESID 84 (D): N 121.016 121.016 119.096 1.920 RESID 84 (D): HA 4.482 4.482 4.384 0.098 RESID 84 (D): CA 54.956 54.956 56.653 -1.697 RESID 84 (D): CB 40.994 40.994 40.428 0.566 RESID 84 (D): H 7.934 7.934 8.024 -0.090 RESID 85 (E): N 120.466 120.466 117.438 3.028 RESID 85 (E): HA 4.107 4.107 4.220 -0.113 RESID 85 (E): CA 56.722 56.722 56.736 -0.014 RESID 85 (E): CB 30.231 30.231 29.616 0.615 RESID 85 (E): H 7.866 7.866 7.516 0.350 RESID 86 (N): N 120.117 120.117 119.707 0.410 RESID 86 (N): HA 4.752 4.752 4.924 -0.172 RESID 86 (N): CA 51.239 51.239 52.245 -1.006 RESID 86 (N): CB 38.680 38.680 38.576 0.104 RESID 86 (N): H 8.025 8.025 7.687 0.338 RESID 87 (P): HA 4.358 4.358 4.411 -0.053 RESID 87 (P): CA 62.726 62.726 62.483 0.243 RESID 87 (P): CB 31.865 31.865 32.290 -0.425 RESID 88 (S): N 117.728 117.728 115.273 2.455 RESID 88 (S): CA 56.104 56.104 55.946 0.159 RESID 88 (S): CB 63.529 63.529 63.046 0.483 RESID 88 (S): H 8.127 8.127 8.097 0.030 RESID 89 (P): HA 4.118 4.118 4.181 -0.063 RESID 89 (P): C 178.100 178.100 177.002 1.098 RESID 89 (P): CA 65.267 65.267 63.402 1.865 RESID 89 (P): CB 31.768 31.768 31.660 0.108 RESID 90 (E): N 118.598 118.598 123.768 -5.170 RESID 90 (E): HA 4.013 4.013 3.914 0.099 RESID 90 (E): C 178.500 178.500 178.234 0.266 RESID 90 (E): CA 59.204 59.204 59.157 0.046 RESID 90 (E): CB 29.188 29.188 29.006 0.182 RESID 90 (E): H 8.457 8.457 9.052 -0.595 RESID 91 (Q): N 120.629 120.629 119.069 1.560 RESID 91 (Q): HA 4.060 4.060 4.069 -0.009 RESID 91 (Q): C 178.200 178.200 177.848 0.352 RESID 91 (Q): CA 57.928 57.928 58.115 -0.187 RESID 91 (Q): CB 28.938 28.938 27.948 0.990 RESID 91 (Q): H 7.823 7.823 8.632 -0.809 RESID 92 (L): N 120.262 120.262 120.217 0.045 RESID 92 (L): HA 3.701 3.701 3.926 -0.225 RESID 92 (L): C 177.700 177.700 177.536 0.164 RESID 92 (L): CA 57.184 57.184 56.882 0.302 RESID 92 (L): CB 41.137 41.137 41.569 -0.432 RESID 92 (L): H 7.962 7.962 7.705 0.257 RESID 93 (N): N 117.378 117.378 116.192 1.186 RESID 93 (N): HA 4.401 4.401 4.170 0.231 RESID 93 (N): C 177.600 177.600 176.801 0.799 RESID 93 (N): CA 56.630 56.630 55.642 0.989 RESID 93 (N): CB 38.732 38.732 38.314 0.418 RESID 93 (N): H 8.258 8.258 7.783 0.475 RESID 94 (E): N 120.196 120.196 120.754 -0.558 RESID 94 (E): HA 4.032 4.032 4.144 -0.112 RESID 94 (E): C 178.800 178.800 178.817 -0.017 RESID 94 (E): CA 59.097 59.097 58.470 0.627 RESID 94 (E): CB 29.446 29.446 29.899 -0.453 RESID 94 (E): H 7.732 7.732 7.556 0.176 RESID 95 (I): N 120.690 120.690 121.599 -0.909 RESID 95 (I): HA 3.746 3.746 3.759 -0.013 RESID 95 (I): C 178.500 178.500 177.436 1.064 RESID 95 (I): CA 64.361 64.361 63.963 0.398 RESID 95 (I): CB 38.351 38.351 37.824 0.527 RESID 95 (I): H 7.655 7.655 8.210 -0.555 RESID 96 (F): N 119.593 119.593 117.951 1.642 RESID 96 (F): HA 4.208 4.208 4.126 0.082 RESID 96 (F): C 177.500 177.500 177.928 -0.428 RESID 96 (F): CA 58.841 58.841 60.104 -1.263 RESID 96 (F): CB 37.592 37.592 37.845 -0.253 RESID 96 (F): H 8.372 8.372 8.125 0.247 RESID 97 (S): N 113.979 113.979 113.166 0.813 RESID 97 (S): HA 4.131 4.131 4.235 -0.104 RESID 97 (S): C 175.900 175.900 175.941 -0.041 RESID 97 (S): CA 61.348 61.348 60.760 0.588 RESID 97 (S): CB 63.133 63.133 62.727 0.406 RESID 97 (S): H 8.066 8.066 8.177 -0.111 RESID 98 (T): N 114.590 114.590 117.925 -3.335 RESID 98 (T): HA 4.218 4.218 4.226 -0.008 RESID 98 (T): C 176.000 176.000 176.192 -0.192 RESID 98 (T): CA 64.178 64.178 65.508 -1.330 RESID 98 (T): CB 69.359 69.359 69.147 0.212 RESID 98 (T): H 7.558 7.558 7.613 -0.055 RESID 99 (I): N 119.971 119.971 121.582 -1.611 RESID 99 (I): HA 4.022 4.022 3.886 0.136 RESID 99 (I): C 176.200 176.200 176.765 -0.565 RESID 99 (I): CA 62.832 62.832 63.879 -1.047 RESID 99 (I): CB 38.723 38.723 38.082 0.641 RESID 99 (I): H 7.710 7.710 8.202 -0.492 RESID 100 (A): N 124.270 124.270 120.557 3.713 RESID 100 (A): HA 4.118 4.118 4.237 -0.119 RESID 100 (A): CA 52.661 52.661 50.733 1.928 RESID 100 (A): CB 18.923 18.923 18.718 0.205 RESID 100 (A): H 8.022 8.022 7.593 0.429 RESID 101 (A): N 121.274 121.274 122.432 -1.158 RESID 101 (A): HA 4.109 4.109 4.036 0.073 RESID 101 (A): CA 53.408 53.408 52.975 0.433 RESID 101 (A): CB 18.232 18.232 17.146 1.085 RESID 101 (A): H 7.453 7.453 7.458 -0.005 RESID 102 (G): N 108.895 108.895 111.612 -2.717 RESID 102 (G): C 174.400 174.400 174.416 -0.016 RESID 102 (G): CA 45.494 45.494 44.856 0.638 RESID 102 (G): H 8.505 8.505 8.670 -0.165 RESID 103 (K): N 120.273 120.273 120.921 -0.648 RESID 103 (K): HA 4.492 4.492 4.773 -0.281 RESID 103 (K): C 176.400 176.400 176.085 0.315 RESID 103 (K): CA 55.928 55.928 54.596 1.332 RESID 103 (K): CB 33.927 33.927 34.119 -0.192 RESID 103 (K): H 7.840 7.840 7.995 -0.155 RESID 104 (D): N 120.706 120.706 118.462 2.244 RESID 104 (D): HA 4.499 4.499 4.474 0.025 RESID 104 (D): C 175.300 175.300 176.430 -1.130 RESID 104 (D): CA 54.989 54.989 56.362 -1.373 RESID 104 (D): CB 41.292 41.292 41.398 -0.106 RESID 104 (D): H 8.533 8.533 8.859 -0.326 RESID 105 (S): N 111.957 111.957 113.249 -1.292 RESID 105 (S): HA 4.798 4.798 4.969 -0.171 RESID 105 (S): C 174.400 174.400 173.151 1.249 RESID 105 (S): CA 57.085 57.085 57.330 -0.245 RESID 105 (S): CB 64.825 64.825 67.450 -2.625 RESID 105 (S): H 7.593 7.593 7.705 -0.112 RESID 106 (I): N 117.998 117.998 123.508 -5.510 RESID 106 (I): HA 4.881 4.881 4.623 0.258 RESID 106 (I): CA 58.828 58.828 59.696 -0.868 RESID 106 (I): CB 41.368 41.368 40.714 0.654 RESID 106 (I): H 8.603 8.603 8.992 -0.389 RESID 107 (T): HA 4.861 4.861 4.480 0.381 RESID 107 (T): CA 59.889 59.889 60.773 -0.884 RESID 107 (T): CB 72.297 72.297 70.067 2.230 RESID 108 (E): N 122.308 122.308 121.684 0.624 RESID 108 (E): HA 3.977 3.977 3.980 -0.003 RESID 108 (E): CA 60.890 60.890 60.847 0.043 RESID 108 (E): CB 29.526 29.526 29.375 0.151 RESID 108 (E): H 9.466 9.466 9.087 0.379 RESID 109 (T): N 115.054 115.054 112.737 2.317 RESID 109 (T): HA 3.996 3.996 4.116 -0.120 RESID 109 (T): CA 66.447 66.447 65.810 0.637 RESID 109 (T): CB 68.440 68.440 68.108 0.332 RESID 109 (T): H 8.056 8.056 8.306 -0.250 RESID 110 (D): N 122.782 122.782 122.767 0.015 RESID 110 (D): HA 4.239 4.239 4.536 -0.297 RESID 110 (D): CA 57.660 57.660 56.855 0.805 RESID 110 (D): CB 41.009 41.009 40.633 0.376 RESID 110 (D): H 7.724 7.724 7.976 -0.252 RESID 111 (M): N 118.815 118.815 119.446 -0.631 RESID 111 (M): HA 3.697 3.697 3.866 -0.169 RESID 111 (M): CA 60.349 60.349 59.329 1.020 RESID 111 (M): CB 34.330 34.330 32.668 1.662 RESID 111 (M): H 7.838 7.838 7.878 -0.040 RESID 112 (Q): N 119.936 119.936 118.882 1.054 RESID 112 (Q): HA 4.003 4.003 4.337 -0.334 RESID 112 (Q): CA 58.941 58.941 58.571 0.370 RESID 112 (Q): CB 28.308 28.308 28.270 0.038 RESID 112 (Q): H 8.306 8.306 8.589 -0.283 RESID 113 (K): N 122.060 122.060 118.549 3.511 RESID 113 (K): HA 3.978 3.978 4.033 -0.055 RESID 113 (K): CA 58.991 58.991 58.447 0.544 RESID 113 (K): CB 32.169 32.169 32.297 -0.128 RESID 113 (K): H 8.372 8.372 7.762 0.610 RESID 114 (A): N 119.673 119.673 119.374 0.299 RESID 114 (A): HA 4.253 4.253 4.325 -0.072 RESID 114 (A): C 177.400 177.400 177.913 -0.513 RESID 114 (A): CA 52.116 52.116 52.101 0.015 RESID 114 (A): CB 19.202 19.202 18.419 0.782 RESID 114 (A): H 7.403 7.403 7.445 -0.042 RESID 115 (G): N 131.200 131.200 106.238 24.962 RESID 115 (G): C 175.300 175.300 174.520 0.780 RESID 115 (G): CA 45.484 45.484 45.097 0.387 RESID 115 (G): H 7.735 7.735 7.676 0.059 RESID 116 (M): N 118.811 118.811 121.581 -2.770 RESID 116 (M): HA 4.225 4.225 4.581 -0.356 RESID 116 (M): C 175.600 175.600 176.021 -0.421 RESID 116 (M): CA 56.950 56.950 54.285 2.665 RESID 116 (M): CB 33.851 33.851 31.756 2.095 RESID 116 (M): H 7.489 7.489 7.490 -0.001 RESID 117 (S): N 118.393 118.393 119.239 -0.846 RESID 117 (S): HA 4.374 4.374 4.754 -0.380 RESID 117 (S): C 174.800 174.800 175.609 -0.809 RESID 117 (S): CA 56.930 56.930 56.692 0.238 RESID 117 (S): CB 65.623 65.623 64.749 0.874 RESID 117 (S): H 8.537 8.537 8.638 -0.101 RESID 118 (A): N 124.185 124.185 124.801 -0.616 RESID 118 (A): HA 3.946 3.946 3.994 -0.048 RESID 118 (A): C 170.200 170.200 179.056 -8.856 RESID 118 (A): CA 55.627 55.627 55.392 0.235 RESID 118 (A): CB 17.964 17.964 17.727 0.237 RESID 118 (A): H 8.824 8.824 9.025 -0.201 RESID 119 (E): N 117.484 117.484 117.324 0.160 RESID 119 (E): HA 3.954 3.954 4.116 -0.162 RESID 119 (E): C 169.700 169.700 178.245 -8.545 RESID 119 (E): CA 60.016 60.016 59.020 0.996 RESID 119 (E): CB 28.990 28.990 28.323 0.667 RESID 119 (E): H 8.747 8.747 8.947 -0.200 RESID 120 (Q): N 121.575 121.575 118.287 3.288 RESID 120 (Q): HA 3.932 3.932 4.323 -0.391 RESID 120 (Q): C 177.900 177.900 178.342 -0.442 RESID 120 (Q): CA 59.022 59.022 57.697 1.325 RESID 120 (Q): CB 28.870 28.870 29.728 -0.858 RESID 120 (Q): H 7.716 7.716 7.608 0.108 RESID 121 (I): N 120.829 120.829 122.242 -1.413 RESID 121 (I): HA 3.511 3.511 3.704 -0.193 RESID 121 (I): CA 65.948 65.948 65.492 0.456 RESID 121 (I): CB 38.026 38.026 38.017 0.009 RESID 121 (I): H 8.282 8.282 8.309 -0.027 RESID 122 (E): N 119.183 119.183 117.845 1.338 RESID 122 (E): HA 3.760 3.760 4.038 -0.278 RESID 122 (E): C 178.900 178.900 178.071 0.829 RESID 122 (E): CA 59.188 59.188 59.089 0.099 RESID 122 (E): CB 28.963 28.963 29.247 -0.284 RESID 122 (E): H 8.192 8.192 8.732 -0.540 RESID 123 (Y): N 120.766 120.766 119.263 1.503 RESID 123 (Y): HA 4.010 4.010 4.320 -0.310 RESID 123 (Y): C 177.700 177.700 177.161 0.539 RESID 123 (Y): CA 61.797 61.797 61.114 0.683 RESID 123 (Y): CB 37.919 37.919 39.362 -1.443 RESID 123 (Y): H 7.637 7.637 7.631 0.006 RESID 124 (V): N 122.269 122.269 119.452 2.817 RESID 124 (V): HA 3.139 3.139 3.495 -0.356 RESID 124 (V): C 170.900 170.900 177.759 -6.859 RESID 124 (V): CA 67.172 67.172 66.324 0.848 RESID 124 (V): CB 31.308 31.308 31.058 0.250 RESID 124 (V): H 7.976 7.976 8.435 -0.459 RESID 125 (K): N 117.140 117.140 116.369 0.771 RESID 125 (K): HA 3.189 3.189 3.689 -0.500 RESID 125 (K): CA 58.878 58.878 58.093 0.785 RESID 125 (K): CB 32.179 32.179 31.702 0.477 RESID 125 (K): H 7.967 7.967 8.040 -0.073 RESID 126 (A): N 118.076 118.076 120.793 -2.717 RESID 126 (A): HA 4.174 4.174 4.362 -0.188 RESID 126 (A): C 178.500 178.500 178.208 0.292 RESID 126 (A): CA 52.910 52.910 53.110 -0.200 RESID 126 (A): CB 19.425 19.425 19.456 -0.031 RESID 126 (A): H 7.386 7.386 7.604 -0.218 RESID 127 (N): N 114.608 114.608 116.968 -2.360 RESID 127 (N): HA 4.647 4.647 4.557 0.090 RESID 127 (N): C 173.900 173.900 175.469 -1.569 RESID 127 (N): CA 54.749 54.749 53.961 0.788 RESID 127 (N): CB 41.696 41.696 40.017 1.679 RESID 127 (N): H 7.276 7.276 7.735 -0.459 RESID 128 (L): N 122.909 122.909 123.185 -0.276 RESID 128 (L): HA 4.529 4.529 4.799 -0.270 RESID 128 (L): CA 53.867 53.867 52.379 1.488 RESID 128 (L): CB 41.539 41.539 41.335 0.204 RESID 128 (L): H 7.985 7.985 8.069 -0.084 RESID 129 (P): HA 4.448 4.448 4.536 -0.088 RESID 129 (P): C 177.500 177.500 176.359 1.141 RESID 129 (P): CA 62.193 62.193 62.587 -0.394 RESID 129 (P): CB 32.142 32.142 32.433 -0.291 RESID 130 (Q): N 122.257 122.257 122.558 -0.301 RESID 130 (Q): HA 4.110 4.110 4.992 -0.882 RESID 130 (Q): CA 56.201 56.201 56.190 0.011 RESID 130 (Q): CB 30.013 30.013 28.932 1.081 RESID 130 (Q): H 8.493 8.493 8.649 -0.156 RESID 131 (K): N 125.905 125.905 124.295 1.610 RESID 131 (K): HA 4.181 4.181 4.413 -0.232 RESID 131 (K): C 176.400 176.400 175.559 0.841 RESID 131 (K): CA 56.137 56.137 55.161 0.976 RESID 131 (K): CB 35.078 35.078 34.688 0.390 RESID 131 (K): H 8.180 8.180 8.005 0.175 RESID 132 (G): N 123.073 123.073 110.398 12.675 RESID 132 (G): H 8.071 8.071 8.439 -0.368 RESID 133 (D): CA 54.013 54.013 53.089 0.924 RESID 133 (D): CB 40.622 40.622 39.698 0.924 RESID 134 (G): N 108.689 108.689 112.284 -3.595 RESID 134 (G): CA 45.194 45.194 46.014 -0.820 RESID 134 (G): H 7.729 7.729 8.353 -0.624 RESID 135 (Y): HA 4.723 4.723 5.146 -0.423 RESID 135 (Y): C 175.300 175.300 174.626 0.674 RESID 135 (Y): CA 58.138 58.138 56.532 1.607 RESID 135 (Y): CB 40.943 40.943 39.890 1.053 RESID 136 (D): N 122.768 122.768 125.605 -2.837 RESID 136 (D): HA 4.547 4.547 4.632 -0.085 RESID 136 (D): C 175.100 175.100 177.421 -2.321 RESID 136 (D): CA 52.882 52.882 53.408 -0.526 RESID 136 (D): CB 41.308 41.308 40.261 1.047 RESID 136 (D): H 8.737 8.737 8.906 -0.169 RESID 137 (Y): N 124.052 124.052 123.914 0.138 RESID 137 (Y): HA 4.218 4.218 4.525 -0.307 RESID 137 (Y): C 176.000 176.000 175.814 0.186 RESID 137 (Y): CA 58.786 58.786 59.815 -1.029 RESID 137 (Y): CB 38.481 38.481 37.835 0.646 RESID 137 (Y): H 7.526 7.526 8.123 -0.597 RESID 138 (A): N 124.484 124.484 121.099 3.385 RESID 138 (A): HA 3.867 3.867 4.032 -0.165 RESID 138 (A): CA 54.520 54.520 51.906 2.614 RESID 138 (A): CB 18.142 18.142 17.464 0.678 RESID 138 (A): H 7.839 7.839 7.744 0.095 RESID 139 (A): N 119.418 119.418 122.244 -2.826 RESID 139 (A): HA 4.070 4.070 4.129 -0.059 RESID 139 (A): CA 53.304 53.304 54.694 -1.390 RESID 139 (A): CB 18.856 18.856 18.524 0.332 RESID 139 (A): H 7.632 7.632 7.830 -0.198 RESID 140 (W): N 119.411 119.411 120.085 -0.674 RESID 140 (W): HA 4.443 4.443 4.360 0.083 RESID 140 (W): C 169.900 169.900 178.421 -8.521 RESID 140 (W): CA 58.403 58.403 61.338 -2.935 RESID 140 (W): CB 30.053 30.053 29.574 0.479 RESID 140 (W): H 7.618 7.618 7.679 -0.061 RESID 141 (V): N 119.003 119.003 117.999 1.004 RESID 141 (V): HA 3.788 3.788 3.833 -0.045 RESID 141 (V): C 177.600 177.600 177.352 0.248 RESID 141 (V): CA 62.843 62.843 64.523 -1.680 RESID 141 (V): CB 32.438 32.438 31.668 0.770 RESID 141 (V): H 7.715 7.715 7.659 0.056 RESID 142 (K): N 123.396 123.396 116.963 6.433 RESID 142 (K): HA 4.183 4.183 4.171 0.012 RESID 142 (K): CA 56.610 56.610 57.272 -0.662 RESID 142 (K): CB 32.952 32.952 32.830 0.122 RESID 142 (K): H 7.655 7.655 7.663 -0.008 RESID 143 (T): N 114.838 114.838 116.241 -1.403 RESID 143 (T): HA 4.262 4.262 4.441 -0.179 RESID 143 (T): CA 61.601 61.601 61.948 -0.347 RESID 143 (T): CB 69.843 69.843 69.235 0.608 RESID 143 (T): H 7.904 7.904 7.479 0.425 N HA C CA CB H RESID 3 (S): 3.042 ----- 0.148 -3.305 -0.428 -0.785 RESID 4 (S): -0.916 -0.221 -0.608 0.821 -0.461 -0.291 RESID 5 (G): -1.953 ----- 1.342 -0.294 ----- -0.427 RESID 6 (V): -0.469 -0.034 ----- 0.906 -1.664 0.343 RESID 7 (T): -2.547 -0.000 ----- -0.533 1.180 -0.044 RESID 8 (A): -4.289 -0.131 ----- 0.710 -0.658 -0.093 RESID 9 (E): -0.295 -0.069 -9.118 0.211 -0.355 0.721 RESID 10 (Q): 2.137 -0.549 -1.106 -0.398 0.093 0.053 RESID 11 (M): 0.738 -0.189 0.984 -0.684 -1.660 0.302 RESID 12 (Q): -0.132 -0.261 0.840 0.624 -0.885 -0.004 RESID 13 (E): 1.826 -0.271 -8.452 1.460 -1.203 -0.456 RESID 14 (F): -1.503 0.189 0.487 -2.328 -1.586 -0.308 RESID 15 (K): 2.053 0.108 0.206 0.810 0.234 0.761 RESID 16 (Q): -1.720 0.014 -8.099 0.242 -1.284 0.096 RESID 17 (S): -1.214 -0.022 -2.209 -0.577 -0.824 -0.423 RESID 18 (F): 2.627 -1.220 0.083 2.564 1.305 -0.011 RESID 19 (D): -4.520 0.957 0.611 0.029 -0.461 1.121 RESID 20 (A): 0.002 -0.027 -8.954 0.045 -0.516 -0.239 RESID 21 (F): -0.513 -0.408 -0.087 1.816 -0.254 -0.029 RESID 22 (D): 2.260 -0.507 0.729 -0.719 -5.117 -0.152 RESID 23 (G): 2.552 ----- -0.188 1.518 ----- -1.181 RESID 24 (N): -5.949 -0.143 -0.027 -1.934 -3.217 -1.201 RESID 25 (H): -1.712 -0.057 -0.071 -1.027 -0.539 -1.626 RESID 26 (D): 1.080 0.073 ----- -1.234 0.211 -0.067 RESID 27 (G): 6.267 ----- -1.008 0.841 ----- 1.628 RESID 28 (I): 0.641 -0.235 2.190 -0.706 1.410 0.539 RESID 29 (L): 4.670 0.119 0.986 -0.590 -5.358 -0.001 RESID 30 (D): 3.679 -0.221 -2.128 -0.082 -3.251 0.364 RESID 31 (K): -7.431 -0.717 -8.823 1.280 0.564 -0.485 RESID 32 (L): 2.406 0.171 -1.240 0.025 -0.575 -0.796 RESID 33 (E): 5.586 -0.302 ----- 2.002 2.051 0.857 RESID 34 (F): -5.139 -0.095 -0.289 0.196 -2.186 0.538 RESID 35 (R): 1.916 -0.946 0.600 -1.063 -0.261 -1.447 RESID 36 (S): -0.735 -0.295 ----- 0.606 -0.462 0.114 RESID 37 (C): 1.559 -1.243 ----- -2.382 -1.560 -0.692 RESID 38 (L): -1.208 -0.148 -8.236 0.706 -0.090 -0.607 RESID 39 (S): -0.529 -0.312 0.943 0.445 -0.546 0.121 RESID 40 (S): 0.531 -0.042 0.140 0.992 0.009 -0.112 RESID 41 (M): 0.094 -0.078 0.122 0.456 0.945 -0.198 RESID 42 (G): 0.266 ----- 0.766 0.037 ----- 0.123 RESID 43 (L): -1.285 -0.240 -0.655 -0.109 0.026 -0.572 RESID 44 (I): -2.096 0.038 -0.552 -1.188 1.759 -0.608 RESID 45 (D): -1.493 -0.155 0.537 0.449 -0.512 -0.148 RESID 46 (I): -1.933 -0.277 0.088 0.692 2.298 -0.663 RESID 47 (D): 0.790 -0.051 -0.095 -2.338 -1.230 0.477 RESID 48 (F): 0.311 0.023 1.260 0.160 0.190 0.262 RESID 49 (T): -9.680 0.086 0.413 -1.613 1.629 0.208 RESID 50 (G): -4.919 ----- ----- 0.640 ----- -0.623 RESID 51 (G): -2.569 ----- ----- 0.381 ----- 0.222 RESID 52 (E): -0.165 0.070 -1.640 -2.255 1.117 0.505 RESID 53 (D): 4.981 0.317 -0.902 -1.914 1.732 -0.015 RESID 54 (A): 2.786 -0.125 -9.147 0.304 0.071 0.237 RESID 55 (Q): 0.897 0.057 0.068 0.248 -0.435 0.020 RESID 56 (Y): -0.175 0.042 -0.885 0.026 -0.701 0.124 RESID 57 (D): 0.068 -0.744 0.035 0.452 -0.575 0.231 RESID 58 (A): -1.602 -0.118 -8.792 0.185 -0.612 -0.704 RESID 59 (I): 3.532 -0.545 0.218 2.184 0.290 -0.166 RESID 60 (Y): -1.618 -0.294 1.396 1.017 -0.733 -0.071 RESID 61 (N): 2.063 -0.258 1.640 -0.499 -0.763 -0.227 RESID 62 (N): 2.169 -0.181 ----- 0.573 -0.585 0.249 RESID 63 (V): -0.825 -0.333 ----- 0.242 -0.179 0.288 RESID 64 (T): -4.146 -0.557 2.029 1.979 0.712 -0.290 RESID 65 (K): -5.893 -0.448 -0.523 0.706 -2.875 -1.341 RESID 66 (G): -0.052 ----- 2.447 -0.058 ----- -0.058 RESID 67 (E): 0.423 -0.369 1.183 2.114 -1.403 -0.423 RESID 68 (N): -0.794 -1.035 -0.490 0.645 -1.849 -0.024 RESID 69 (G): -3.644 ----- -1.121 -0.936 ----- -1.556 RESID 70 (V): 2.821 -0.924 0.277 2.572 1.358 0.873 RESID 71 (S): 2.531 0.067 -0.661 -0.747 0.237 1.030 RESID 72 (F): 3.548 -0.795 -0.849 0.473 -0.034 0.357 RESID 73 (D): -1.688 -0.539 1.410 1.654 0.216 0.201 RESID 74 (N): 0.979 0.145 0.539 -1.183 -1.058 -0.317 RESID 75 (Y): 4.478 -0.165 -0.805 0.237 0.366 0.086 RESID 76 (V): 0.650 -0.822 -0.928 0.445 0.411 0.732 RESID 77 (Q): -3.458 -0.288 0.053 0.327 -0.092 -1.228 RESID 78 (Y): -1.453 -0.102 -0.459 0.134 0.571 -0.156 RESID 79 (M): -0.971 -0.071 -7.974 -2.591 -1.809 -0.017 RESID 80 (K): 1.344 -0.044 -0.858 -0.293 0.115 0.055 RESID 81 (E): 0.865 -0.292 0.244 0.470 -0.153 -0.544 RESID 82 (K): 1.352 -0.431 ----- 0.767 -1.042 0.128 RESID 83 (N): -0.898 0.077 0.651 -1.817 0.753 -0.178 RESID 84 (D): 1.920 0.098 ----- -1.697 0.566 -0.090 RESID 85 (E): 3.028 -0.113 ----- -0.014 0.615 0.350 RESID 86 (N): 0.410 -0.172 ----- -1.006 0.104 0.338 RESID 87 (P): ----- -0.053 ----- 0.243 -0.425 ----- RESID 88 (S): 2.455 ----- ----- 0.159 0.483 0.030 RESID 89 (P): ----- -0.063 1.098 1.865 0.108 ----- RESID 90 (E): -5.170 0.099 0.266 0.046 0.182 -0.595 RESID 91 (Q): 1.560 -0.009 0.352 -0.187 0.990 -0.809 RESID 92 (L): 0.045 -0.225 0.164 0.302 -0.432 0.257 RESID 93 (N): 1.186 0.231 0.799 0.989 0.418 0.475 RESID 94 (E): -0.558 -0.112 -0.017 0.627 -0.453 0.176 RESID 95 (I): -0.909 -0.013 1.064 0.398 0.527 -0.555 RESID 96 (F): 1.642 0.082 -0.428 -1.263 -0.253 0.247 RESID 97 (S): 0.813 -0.104 -0.041 0.588 0.406 -0.111 RESID 98 (T): -3.335 -0.008 -0.192 -1.330 0.212 -0.055 RESID 99 (I): -1.611 0.136 -0.565 -1.047 0.641 -0.492 RESID 100 (A): 3.713 -0.119 ----- 1.928 0.205 0.429 RESID 101 (A): -1.158 0.073 ----- 0.433 1.085 -0.005 RESID 102 (G): -2.717 ----- -0.016 0.638 ----- -0.165 RESID 103 (K): -0.648 -0.281 0.315 1.332 -0.192 -0.155 RESID 104 (D): 2.244 0.025 -1.130 -1.373 -0.106 -0.326 RESID 105 (S): -1.292 -0.171 1.249 -0.245 -2.625 -0.112 RESID 106 (I): -5.510 0.258 ----- -0.868 0.654 -0.389 RESID 107 (T): ----- 0.381 ----- -0.884 2.230 ----- RESID 108 (E): 0.624 -0.003 ----- 0.043 0.151 0.379 RESID 109 (T): 2.317 -0.120 ----- 0.637 0.332 -0.250 RESID 110 (D): 0.015 -0.297 ----- 0.805 0.376 -0.252 RESID 111 (M): -0.631 -0.169 ----- 1.020 1.662 -0.040 RESID 112 (Q): 1.054 -0.334 ----- 0.370 0.038 -0.283 RESID 113 (K): 3.511 -0.055 ----- 0.544 -0.128 0.610 RESID 114 (A): 0.299 -0.072 -0.513 0.015 0.782 -0.042 RESID 115 (G): 24.962 ----- 0.780 0.387 ----- 0.059 RESID 116 (M): -2.770 -0.356 -0.421 2.665 2.095 -0.001 RESID 117 (S): -0.846 -0.380 -0.809 0.238 0.874 -0.101 RESID 118 (A): -0.616 -0.048 -8.856 0.235 0.237 -0.201 RESID 119 (E): 0.160 -0.162 -8.545 0.996 0.667 -0.200 RESID 120 (Q): 3.288 -0.391 -0.442 1.325 -0.858 0.108 RESID 121 (I): -1.413 -0.193 ----- 0.456 0.009 -0.027 RESID 122 (E): 1.338 -0.278 0.829 0.099 -0.284 -0.540 RESID 123 (Y): 1.503 -0.310 0.539 0.683 -1.443 0.006 RESID 124 (V): 2.817 -0.356 -6.859 0.848 0.250 -0.459 RESID 125 (K): 0.771 -0.500 ----- 0.785 0.477 -0.073 RESID 126 (A): -2.717 -0.188 0.292 -0.200 -0.031 -0.218 RESID 127 (N): -2.360 0.090 -1.569 0.788 1.679 -0.459 RESID 128 (L): -0.276 -0.270 ----- 1.488 0.204 -0.084 RESID 129 (P): ----- -0.088 1.141 -0.394 -0.291 ----- RESID 130 (Q): -0.301 -0.882 ----- 0.011 1.081 -0.156 RESID 131 (K): 1.610 -0.232 0.841 0.976 0.390 0.175 RESID 132 (G): 12.675 ----- ----- ----- ----- -0.368 RESID 133 (D): ----- ----- ----- 0.924 0.924 ----- RESID 134 (G): -3.595 ----- ----- -0.820 ----- -0.624 RESID 135 (Y): ----- -0.423 0.674 1.607 1.053 ----- RESID 136 (D): -2.837 -0.085 -2.321 -0.526 1.047 -0.169 RESID 137 (Y): 0.138 -0.307 0.186 -1.029 0.646 -0.597 RESID 138 (A): 3.385 -0.165 ----- 2.614 0.678 0.095 RESID 139 (A): -2.826 -0.059 ----- -1.390 0.332 -0.198 RESID 140 (W): -0.674 0.083 -8.521 -2.935 0.479 -0.061 RESID 141 (V): 1.004 -0.045 0.248 -1.680 0.770 0.056 RESID 142 (K): 6.433 0.012 ----- -0.662 0.122 -0.008 RESID 143 (T): -1.403 -0.179 ----- -0.347 0.608 0.425 DATA CS_STAT_INFO N RMS: 3.592 ppm Count: 135 Average Difference: -0.216 +/- 3.598 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 145 Average Difference: 0.147 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 3.167 ppm Count: 104 Average Difference: 0.941 +/- 3.039 ppm DATA CS_STAT_INFO CA RMS: 1.151 ppm Count: 141 Average Difference: -0.095 +/- 1.151 ppm DATA CS_STAT_INFO CB RMS: 1.217 ppm Count: 129 Average Difference: 0.080 +/- 1.219 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 135 Average Difference: 0.094 +/- 0.503 ppm ############################################################################ For conformer 33: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 173.891 5.009 RESID 2 (S): CA 57.200 57.200 58.745 -1.545 RESID 3 (S): N 121.400 121.400 118.828 2.572 RESID 3 (S): C 174.700 174.700 173.833 0.867 RESID 3 (S): CA 54.500 54.500 57.544 -3.045 RESID 3 (S): CB 63.800 63.800 65.716 -1.916 RESID 3 (S): H 7.600 7.600 8.181 -0.581 RESID 4 (S): N 118.232 118.232 118.120 0.112 RESID 4 (S): HA 4.352 4.352 4.672 -0.320 RESID 4 (S): C 175.000 175.000 175.657 -0.657 RESID 4 (S): CA 58.739 58.739 58.955 -0.215 RESID 4 (S): CB 63.735 63.735 63.888 -0.153 RESID 4 (S): H 8.245 8.245 8.439 -0.194 RESID 5 (G): N 111.015 111.015 110.235 0.780 RESID 5 (G): C 175.900 175.900 173.874 2.026 RESID 5 (G): CA 45.178 45.178 44.845 0.333 RESID 5 (G): H 8.282 8.282 8.766 -0.484 RESID 6 (V): N 119.582 119.582 118.867 0.715 RESID 6 (V): HA 4.336 4.336 4.162 0.174 RESID 6 (V): CA 61.360 61.360 61.005 0.355 RESID 6 (V): CB 33.324 33.324 33.357 -0.033 RESID 6 (V): H 7.829 7.829 7.411 0.418 RESID 7 (T): N 118.152 118.152 120.380 -2.228 RESID 7 (T): HA 4.319 4.319 4.425 -0.106 RESID 7 (T): CA 61.162 61.162 59.984 1.178 RESID 7 (T): CB 71.098 71.098 70.632 0.466 RESID 7 (T): H 8.366 8.366 8.383 -0.017 RESID 8 (A): N 124.443 124.443 129.217 -4.774 RESID 8 (A): HA 4.013 4.013 4.167 -0.154 RESID 8 (A): CA 55.321 55.321 54.581 0.739 RESID 8 (A): CB 17.954 17.954 18.618 -0.664 RESID 8 (A): H 8.796 8.796 8.808 -0.012 RESID 9 (E): N 118.606 118.606 118.744 -0.138 RESID 9 (E): HA 3.922 3.922 3.963 -0.041 RESID 9 (E): C 169.300 169.300 178.725 -9.425 RESID 9 (E): CA 60.093 60.093 59.546 0.547 RESID 9 (E): CB 28.933 28.933 29.499 -0.566 RESID 9 (E): H 8.646 8.646 7.873 0.773 RESID 10 (Q): N 121.225 121.225 118.468 2.757 RESID 10 (Q): HA 3.693 3.693 4.397 -0.704 RESID 10 (Q): C 177.800 177.800 179.029 -1.229 RESID 10 (Q): CA 58.328 58.328 58.658 -0.330 RESID 10 (Q): CB 28.672 28.672 28.620 0.052 RESID 10 (Q): H 7.685 7.685 7.614 0.071 RESID 11 (M): N 118.608 118.608 117.342 1.266 RESID 11 (M): HA 4.312 4.312 4.525 -0.213 RESID 11 (M): C 178.800 178.800 177.681 1.119 RESID 11 (M): CA 57.764 57.764 57.436 0.328 RESID 11 (M): CB 30.911 30.911 31.716 -0.805 RESID 11 (M): H 8.346 8.346 8.125 0.221 RESID 12 (Q): N 118.886 118.886 118.333 0.553 RESID 12 (Q): HA 4.054 4.054 4.324 -0.270 RESID 12 (Q): C 178.500 178.500 177.275 1.225 RESID 12 (Q): CA 58.776 58.776 57.772 1.004 RESID 12 (Q): CB 28.168 28.168 29.871 -1.703 RESID 12 (Q): H 7.737 7.737 7.949 -0.212 RESID 13 (E): N 121.503 121.503 119.412 2.091 RESID 13 (E): HA 4.057 4.057 4.295 -0.238 RESID 13 (E): C 170.100 170.100 178.234 -8.134 RESID 13 (E): CA 59.477 59.477 59.044 0.433 RESID 13 (E): CB 29.118 29.118 30.291 -1.173 RESID 13 (E): H 7.614 7.614 7.946 -0.332 RESID 14 (F): N 119.656 119.656 122.576 -2.920 RESID 14 (F): HA 5.120 5.120 4.331 0.789 RESID 14 (F): C 178.400 178.400 177.589 0.811 RESID 14 (F): CA 57.878 57.878 61.043 -3.165 RESID 14 (F): CB 37.830 37.830 39.327 -1.497 RESID 14 (F): H 8.661 8.661 8.540 0.121 RESID 15 (K): N 121.752 121.752 119.512 2.240 RESID 15 (K): HA 4.030 4.030 3.945 0.085 RESID 15 (K): C 177.600 177.600 177.905 -0.305 RESID 15 (K): CA 59.095 59.095 58.092 1.003 RESID 15 (K): CB 32.008 32.008 31.796 0.212 RESID 15 (K): H 8.620 8.620 7.836 0.784 RESID 16 (Q): N 117.648 117.648 117.394 0.254 RESID 16 (Q): HA 4.132 4.132 4.288 -0.156 RESID 16 (Q): C 169.500 169.500 177.888 -8.388 RESID 16 (Q): CA 59.172 59.172 58.706 0.466 RESID 16 (Q): CB 28.548 28.548 29.780 -1.232 RESID 16 (Q): H 7.994 7.994 7.861 0.133 RESID 17 (S): N 115.990 115.990 117.258 -1.268 RESID 17 (S): HA 4.353 4.353 4.347 0.006 RESID 17 (S): C 175.100 175.100 177.243 -2.143 RESID 17 (S): CA 61.404 61.404 61.662 -0.258 RESID 17 (S): CB 62.851 62.851 63.613 -0.762 RESID 17 (S): H 8.238 8.238 8.300 -0.062 RESID 18 (F): N 124.236 124.236 122.697 1.539 RESID 18 (F): HA 3.626 3.626 4.961 -1.335 RESID 18 (F): C 177.400 177.400 177.335 0.065 RESID 18 (F): CA 62.408 62.408 59.404 3.004 RESID 18 (F): CB 40.164 40.164 39.147 1.017 RESID 18 (F): H 8.605 8.605 8.728 -0.123 RESID 19 (D): N 116.393 116.393 122.469 -6.076 RESID 19 (D): HA 4.297 4.297 3.396 0.901 RESID 19 (D): C 178.900 178.900 178.085 0.815 RESID 19 (D): CA 57.151 57.151 56.898 0.253 RESID 19 (D): CB 40.100 40.100 40.286 -0.186 RESID 19 (D): H 8.539 8.539 7.600 0.939 RESID 20 (A): N 121.291 121.291 121.321 -0.030 RESID 20 (A): HA 3.865 3.865 3.843 0.022 RESID 20 (A): C 169.300 169.300 178.342 -9.042 RESID 20 (A): CA 54.443 54.443 54.251 0.192 RESID 20 (A): CB 17.830 17.830 18.186 -0.356 RESID 20 (A): H 7.600 7.600 7.805 -0.205 RESID 21 (F): N 114.007 114.007 113.506 0.501 RESID 21 (F): HA 4.287 4.287 4.603 -0.316 RESID 21 (F): C 175.000 175.000 175.058 -0.058 RESID 21 (F): CA 59.469 59.469 58.369 1.100 RESID 21 (F): CB 39.508 39.508 40.114 -0.606 RESID 21 (F): H 7.308 7.308 7.712 -0.404 RESID 22 (D): N 122.514 122.514 119.880 2.634 RESID 22 (D): HA 4.402 4.402 4.763 -0.361 RESID 22 (D): C 177.500 177.500 175.615 1.885 RESID 22 (D): CA 52.146 52.146 52.130 0.016 RESID 22 (D): CB 38.170 38.170 43.584 -5.414 RESID 22 (D): H 7.356 7.356 7.432 -0.076 RESID 23 (G): N 111.760 111.760 107.236 4.524 RESID 23 (G): C 174.300 174.300 175.055 -0.755 RESID 23 (G): CA 47.327 47.327 45.699 1.629 RESID 23 (G): H 7.578 7.578 8.544 -0.966 RESID 24 (N): N 113.459 113.459 119.370 -5.911 RESID 24 (N): HA 4.578 4.578 4.462 0.116 RESID 24 (N): C 175.100 175.100 175.788 -0.688 RESID 24 (N): CA 50.900 50.900 53.685 -2.785 RESID 24 (N): CB 36.737 36.737 39.326 -2.589 RESID 24 (N): H 7.506 7.506 8.099 -0.593 RESID 25 (H): N 115.226 115.226 111.949 3.277 RESID 25 (H): HA 4.194 4.194 4.315 -0.121 RESID 25 (H): C 174.100 174.100 173.391 0.709 RESID 25 (H): CA 56.193 56.193 57.689 -1.496 RESID 25 (H): CB 26.312 26.312 26.563 -0.251 RESID 25 (H): H 7.567 7.567 8.998 -1.431 RESID 26 (D): N 118.449 118.449 116.759 1.690 RESID 26 (D): HA 4.650 4.650 4.365 0.285 RESID 26 (D): CA 53.145 53.145 54.554 -1.409 RESID 26 (D): CB 40.831 40.831 41.902 -1.071 RESID 26 (D): H 8.209 8.209 7.635 0.574 RESID 27 (G): N 113.412 113.412 110.480 2.932 RESID 27 (G): C 172.600 172.600 173.904 -1.304 RESID 27 (G): CA 45.746 45.746 47.379 -1.633 RESID 27 (G): H 10.418 10.418 8.773 1.645 RESID 28 (I): N 117.354 117.354 114.710 2.644 RESID 28 (I): HA 4.773 4.773 4.434 0.339 RESID 28 (I): C 175.500 175.500 173.304 2.196 RESID 28 (I): CA 58.674 58.674 60.556 -1.882 RESID 28 (I): CB 42.992 42.992 40.545 2.447 RESID 28 (I): H 7.656 7.656 7.560 0.096 RESID 29 (L): N 126.371 126.371 121.550 4.821 RESID 29 (L): HA 5.405 5.405 4.942 0.463 RESID 29 (L): C 176.000 176.000 174.891 1.109 RESID 29 (L): CA 52.435 52.435 53.827 -1.392 RESID 29 (L): CB 41.776 41.776 46.195 -4.419 RESID 29 (L): H 8.920 8.920 8.581 0.339 RESID 30 (D): N 125.973 125.973 121.996 3.977 RESID 30 (D): HA 4.658 4.658 5.642 -0.984 RESID 30 (D): C 174.700 174.700 177.187 -2.487 RESID 30 (D): CA 52.633 52.633 51.826 0.807 RESID 30 (D): CB 40.606 40.606 44.649 -4.043 RESID 30 (D): H 9.230 9.230 9.450 -0.220 RESID 31 (K): N 116.128 116.128 120.713 -4.585 RESID 31 (K): HA 3.583 3.583 3.974 -0.391 RESID 31 (K): C 170.100 170.100 179.047 -8.947 RESID 31 (K): CA 60.769 60.769 59.546 1.223 RESID 31 (K): CB 33.070 33.070 32.141 0.929 RESID 31 (K): H 8.140 8.140 8.684 -0.544 RESID 32 (L): N 120.781 120.781 117.442 3.339 RESID 32 (L): HA 4.126 4.126 4.086 0.040 RESID 32 (L): C 177.500 177.500 179.069 -1.569 RESID 32 (L): CA 57.668 57.668 58.430 -0.762 RESID 32 (L): CB 41.405 41.405 40.451 0.954 RESID 32 (L): H 8.005 8.005 8.592 -0.587 RESID 33 (E): N 124.356 124.356 120.129 4.227 RESID 33 (E): HA 4.113 4.113 4.165 -0.052 RESID 33 (E): CA 59.037 59.037 59.637 -0.600 RESID 33 (E): CB 31.189 31.189 29.089 2.100 RESID 33 (E): H 8.790 8.790 8.537 0.253 RESID 34 (F): N 118.327 118.327 120.741 -2.414 RESID 34 (F): HA 4.300 4.300 4.158 0.142 RESID 34 (F): C 176.500 176.500 177.022 -0.522 RESID 34 (F): CA 59.766 59.766 58.893 0.873 RESID 34 (F): CB 36.975 36.975 39.075 -2.100 RESID 34 (F): H 9.487 9.487 8.707 0.780 RESID 35 (R): N 121.806 121.806 119.507 2.299 RESID 35 (R): HA 3.118 3.118 3.301 -0.183 RESID 35 (R): C 178.700 178.700 177.681 1.019 RESID 35 (R): CA 59.739 59.739 58.885 0.854 RESID 35 (R): CB 29.600 29.600 29.300 0.299 RESID 35 (R): H 7.099 7.099 8.568 -1.469 RESID 36 (S): N 115.789 115.789 115.714 0.075 RESID 36 (S): HA 3.957 3.957 4.429 -0.472 RESID 36 (S): CA 61.673 61.673 61.550 0.123 RESID 36 (S): CB 62.650 62.650 63.149 -0.499 RESID 36 (S): H 7.690 7.690 7.705 -0.015 RESID 37 (C): N 123.683 123.683 122.564 1.119 RESID 37 (C): HA 2.067 2.067 3.324 -1.257 RESID 37 (C): CA 61.148 61.148 62.584 -1.435 RESID 37 (C): CB 26.027 26.027 26.987 -0.960 RESID 37 (C): H 7.528 7.528 7.980 -0.452 RESID 38 (L): N 117.642 117.642 118.037 -0.395 RESID 38 (L): HA 3.701 3.701 3.838 -0.137 RESID 38 (L): C 170.300 170.300 178.114 -7.814 RESID 38 (L): CA 58.198 58.198 57.176 1.022 RESID 38 (L): CB 41.143 41.143 40.851 0.292 RESID 38 (L): H 7.901 7.901 7.965 -0.064 RESID 39 (S): N 115.268 115.268 115.807 -0.539 RESID 39 (S): HA 4.118 4.118 4.742 -0.624 RESID 39 (S): C 178.300 178.300 177.412 0.888 RESID 39 (S): CA 61.488 61.488 60.888 0.600 RESID 39 (S): CB 62.551 62.551 63.227 -0.677 RESID 39 (S): H 8.344 8.344 7.568 0.776 RESID 40 (S): N 119.842 119.842 120.293 -0.451 RESID 40 (S): HA 4.253 4.253 4.325 -0.072 RESID 40 (S): C 175.800 175.800 176.074 -0.274 RESID 40 (S): CA 61.687 61.687 61.463 0.224 RESID 40 (S): CB 63.050 63.050 63.316 -0.265 RESID 40 (S): H 7.900 7.900 8.209 -0.309 RESID 41 (M): N 117.799 117.799 119.108 -1.309 RESID 41 (M): HA 4.427 4.427 4.551 -0.124 RESID 41 (M): C 176.200 176.200 176.541 -0.341 RESID 41 (M): CA 56.154 56.154 55.673 0.481 RESID 41 (M): CB 34.320 34.320 32.880 1.440 RESID 41 (M): H 7.364 7.364 7.950 -0.586 RESID 42 (G): N 107.942 107.942 107.538 0.404 RESID 42 (G): C 175.100 175.100 174.237 0.863 RESID 42 (G): CA 46.107 46.107 46.082 0.025 RESID 42 (G): H 7.741 7.741 8.002 -0.261 RESID 43 (L): N 118.548 118.548 119.421 -0.873 RESID 43 (L): HA 4.192 4.192 4.638 -0.446 RESID 43 (L): C 176.200 176.200 177.492 -1.292 RESID 43 (L): CA 55.772 55.772 55.616 0.156 RESID 43 (L): CB 43.192 43.192 43.333 -0.141 RESID 43 (L): H 7.721 7.721 8.199 -0.478 RESID 44 (I): N 112.479 112.479 113.720 -1.241 RESID 44 (I): HA 4.327 4.327 4.312 0.015 RESID 44 (I): C 174.200 174.200 173.894 0.306 RESID 44 (I): CA 58.969 58.969 60.202 -1.232 RESID 44 (I): CB 41.218 41.218 40.774 0.444 RESID 44 (I): H 7.024 7.024 7.622 -0.598 RESID 45 (D): N 123.389 123.389 123.532 -0.143 RESID 45 (D): HA 4.513 4.513 4.888 -0.375 RESID 45 (D): C 176.000 176.000 175.432 0.568 RESID 45 (D): CA 54.284 54.284 52.735 1.549 RESID 45 (D): CB 41.201 41.201 45.536 -4.335 RESID 45 (D): H 8.424 8.424 8.247 0.177 RESID 46 (I): N 121.098 121.098 121.261 -0.163 RESID 46 (I): HA 3.875 3.875 4.277 -0.402 RESID 46 (I): C 175.500 175.500 175.800 -0.300 RESID 46 (I): CA 61.644 61.644 60.262 1.382 RESID 46 (I): CB 38.912 38.912 35.245 3.667 RESID 46 (I): H 7.972 7.972 8.495 -0.523 RESID 47 (D): N 123.479 123.479 121.198 2.281 RESID 47 (D): HA 4.530 4.530 4.449 0.081 RESID 47 (D): C 176.000 176.000 176.508 -0.508 RESID 47 (D): CA 53.801 53.801 55.573 -1.772 RESID 47 (D): CB 41.216 41.216 41.238 -0.022 RESID 47 (D): H 8.138 8.138 7.816 0.322 RESID 48 (F): N 122.260 122.260 122.988 -0.728 RESID 48 (F): HA 4.534 4.534 4.467 0.067 RESID 48 (F): C 176.400 176.400 174.913 1.487 RESID 48 (F): CA 58.067 58.067 58.383 -0.315 RESID 48 (F): CB 39.188 39.188 38.558 0.630 RESID 48 (F): H 8.174 8.174 7.646 0.528 RESID 49 (T): N 115.040 115.040 124.083 -9.043 RESID 49 (T): HA 4.188 4.188 4.328 -0.140 RESID 49 (T): C 175.500 175.500 174.231 1.269 RESID 49 (T): CA 62.578 62.578 62.918 -0.340 RESID 49 (T): CB 69.866 69.866 68.134 1.732 RESID 49 (T): H 8.251 8.251 7.964 0.287 RESID 50 (G): N 111.084 111.084 114.914 -3.830 RESID 50 (G): CA 45.502 45.502 45.219 0.282 RESID 50 (G): H 7.848 7.848 8.075 -0.227 RESID 51 (G): N 109.185 109.185 109.404 -0.219 RESID 51 (G): CA 45.027 45.027 44.914 0.113 RESID 51 (G): H 8.053 8.053 8.273 -0.220 RESID 52 (E): N 121.293 121.293 120.867 0.426 RESID 52 (E): HA 4.180 4.180 4.505 -0.325 RESID 52 (E): C 176.300 176.300 176.259 0.041 RESID 52 (E): CA 56.886 56.886 55.553 1.333 RESID 52 (E): CB 30.180 30.180 30.777 -0.597 RESID 52 (E): H 8.283 8.283 8.257 0.026 RESID 53 (D): N 123.950 123.950 118.698 5.252 RESID 53 (D): HA 4.619 4.619 4.492 0.127 RESID 53 (D): C 176.200 176.200 175.788 0.412 RESID 53 (D): CA 54.205 54.205 53.449 0.756 RESID 53 (D): CB 41.734 41.734 38.323 3.411 RESID 53 (D): H 8.653 8.653 8.701 -0.048 RESID 54 (A): N 125.053 125.053 125.222 -0.169 RESID 54 (A): HA 4.090 4.090 3.695 0.395 RESID 54 (A): C 170.500 170.500 178.734 -8.234 RESID 54 (A): CA 55.025 55.025 54.596 0.429 RESID 54 (A): CB 18.681 18.681 18.317 0.364 RESID 54 (A): H 8.274 8.274 7.740 0.534 RESID 55 (Q): N 119.004 119.004 118.041 0.963 RESID 55 (Q): HA 4.059 4.059 3.888 0.171 RESID 55 (Q): C 178.700 178.700 177.818 0.882 RESID 55 (Q): CA 58.824 58.824 58.744 0.080 RESID 55 (Q): CB 28.216 28.216 28.513 -0.297 RESID 55 (Q): H 8.223 8.223 7.713 0.510 RESID 56 (Y): N 120.546 120.546 119.302 1.244 RESID 56 (Y): HA 4.151 4.151 4.239 -0.088 RESID 56 (Y): C 176.600 176.600 177.116 -0.516 RESID 56 (Y): CA 60.802 60.802 58.952 1.850 RESID 56 (Y): CB 37.560 37.560 38.155 -0.595 RESID 56 (Y): H 8.210 8.210 7.601 0.609 RESID 57 (D): N 119.988 119.988 121.439 -1.451 RESID 57 (D): HA 3.835 3.835 3.688 0.147 RESID 57 (D): C 178.100 178.100 177.957 0.143 RESID 57 (D): CA 58.013 58.013 58.012 0.001 RESID 57 (D): CB 40.070 40.070 40.467 -0.397 RESID 57 (D): H 8.399 8.399 7.842 0.557 RESID 58 (A): N 120.051 120.051 121.427 -1.376 RESID 58 (A): HA 4.055 4.055 4.006 0.049 RESID 58 (A): C 170.300 170.300 179.860 -9.560 RESID 58 (A): CA 55.069 55.069 55.411 -0.342 RESID 58 (A): CB 17.960 17.960 18.173 -0.213 RESID 58 (A): H 7.311 7.311 8.047 -0.736 RESID 59 (I): N 120.713 120.713 119.299 1.414 RESID 59 (I): HA 3.673 3.673 3.725 -0.052 RESID 59 (I): C 177.900 177.900 177.805 0.095 RESID 59 (I): CA 65.433 65.433 65.041 0.392 RESID 59 (I): CB 38.891 38.891 37.905 0.986 RESID 59 (I): H 7.491 7.491 7.161 0.330 RESID 60 (Y): N 120.054 120.054 119.766 0.288 RESID 60 (Y): HA 3.616 3.616 4.020 -0.404 RESID 60 (Y): C 178.300 178.300 177.655 0.645 RESID 60 (Y): CA 62.789 62.789 61.303 1.486 RESID 60 (Y): CB 37.908 37.908 38.496 -0.588 RESID 60 (Y): H 8.579 8.579 8.726 -0.147 RESID 61 (N): N 118.196 118.196 118.289 -0.093 RESID 61 (N): HA 4.069 4.069 4.127 -0.058 RESID 61 (N): C 177.400 177.400 177.533 -0.133 RESID 61 (N): CA 56.137 56.137 56.759 -0.622 RESID 61 (N): CB 37.892 37.892 38.408 -0.516 RESID 61 (N): H 8.423 8.423 8.601 -0.178 RESID 62 (N): N 119.601 119.601 117.661 1.940 RESID 62 (N): HA 4.386 4.386 4.467 -0.081 RESID 62 (N): CA 55.792 55.792 55.420 0.371 RESID 62 (N): CB 38.785 38.785 38.691 0.094 RESID 62 (N): H 7.842 7.842 7.707 0.135 RESID 63 (V): N 119.736 119.736 113.066 6.670 RESID 63 (V): HA 3.578 3.578 4.107 -0.529 RESID 63 (V): CA 65.435 65.435 63.454 1.981 RESID 63 (V): CB 31.940 31.940 31.607 0.333 RESID 63 (V): H 8.236 8.236 7.644 0.592 RESID 64 (T): N 106.873 106.873 110.272 -3.399 RESID 64 (T): HA 3.741 3.741 4.412 -0.671 RESID 64 (T): C 176.700 176.700 175.739 0.961 RESID 64 (T): CA 63.553 63.553 60.546 3.007 RESID 64 (T): CB 69.964 69.964 71.181 -1.217 RESID 64 (T): H 7.489 7.489 7.271 0.218 RESID 65 (K): N 117.048 117.048 122.523 -5.475 RESID 65 (K): HA 3.834 3.834 4.017 -0.183 RESID 65 (K): C 176.900 176.900 176.709 0.191 RESID 65 (K): CA 57.080 57.080 57.390 -0.310 RESID 65 (K): CB 30.114 30.114 31.461 -1.347 RESID 65 (K): H 7.486 7.486 8.700 -1.214 RESID 66 (G): N 105.864 105.864 106.210 -0.346 RESID 66 (G): C 175.300 175.300 173.383 1.917 RESID 66 (G): CA 45.113 45.113 44.992 0.121 RESID 66 (G): H 7.916 7.916 8.290 -0.374 RESID 67 (E): N 120.432 120.432 120.456 -0.024 RESID 67 (E): HA 4.199 4.199 4.466 -0.267 RESID 67 (E): C 175.900 175.900 175.333 0.567 RESID 67 (E): CA 56.148 56.148 53.809 2.339 RESID 67 (E): CB 30.096 30.096 31.071 -0.975 RESID 67 (E): H 7.497 7.497 8.007 -0.510 RESID 68 (N): N 119.053 119.053 120.766 -1.713 RESID 68 (N): HA 4.684 4.684 4.207 0.477 RESID 68 (N): C 174.600 174.600 174.728 -0.128 RESID 68 (N): CA 53.020 53.020 54.755 -1.735 RESID 68 (N): CB 37.355 37.355 39.059 -1.704 RESID 68 (N): H 8.575 8.575 8.632 -0.057 RESID 69 (G): N 110.097 110.097 109.110 0.987 RESID 69 (G): C 171.800 171.800 172.752 -0.952 RESID 69 (G): CA 43.903 43.903 44.620 -0.717 RESID 69 (G): H 7.195 7.195 8.053 -0.858 RESID 70 (V): N 121.816 121.816 123.082 -1.266 RESID 70 (V): HA 3.542 3.542 4.216 -0.674 RESID 70 (V): C 175.200 175.200 175.461 -0.261 RESID 70 (V): CA 62.807 62.807 61.338 1.469 RESID 70 (V): CB 32.625 32.625 33.642 -1.017 RESID 70 (V): H 9.166 9.166 8.454 0.712 RESID 71 (S): N 124.469 124.469 121.081 3.388 RESID 71 (S): HA 4.719 4.719 4.888 -0.169 RESID 71 (S): C 174.700 174.700 175.749 -1.049 RESID 71 (S): CA 56.645 56.645 56.193 0.452 RESID 71 (S): CB 65.072 65.072 65.500 -0.428 RESID 71 (S): H 8.748 8.748 8.131 0.617 RESID 72 (F): N 123.011 123.011 118.575 4.436 RESID 72 (F): HA 3.637 3.637 4.319 -0.682 RESID 72 (F): C 176.800 176.800 177.367 -0.567 RESID 72 (F): CA 61.722 61.722 61.063 0.659 RESID 72 (F): CB 38.009 38.009 37.699 0.310 RESID 72 (F): H 9.167 9.167 8.328 0.839 RESID 73 (D): N 116.787 116.787 119.553 -2.766 RESID 73 (D): HA 3.941 3.941 4.129 -0.188 RESID 73 (D): C 178.900 178.900 178.273 0.627 RESID 73 (D): CA 57.564 57.564 57.411 0.153 RESID 73 (D): CB 40.400 40.400 40.366 0.034 RESID 73 (D): H 8.256 8.256 7.475 0.781 RESID 74 (N): N 119.445 119.445 117.690 1.755 RESID 74 (N): HA 4.452 4.452 4.361 0.091 RESID 74 (N): C 177.600 177.600 177.563 0.037 RESID 74 (N): CA 55.282 55.282 55.673 -0.391 RESID 74 (N): CB 37.071 37.071 38.889 -1.818 RESID 74 (N): H 7.566 7.566 7.340 0.226 RESID 75 (Y): N 125.730 125.730 121.916 3.814 RESID 75 (Y): HA 3.835 3.835 4.111 -0.276 RESID 75 (Y): C 176.200 176.200 177.107 -0.907 RESID 75 (Y): CA 62.040 62.040 61.705 0.336 RESID 75 (Y): CB 38.956 38.956 38.545 0.411 RESID 75 (Y): H 8.566 8.566 8.454 0.112 RESID 76 (V): N 119.563 119.563 119.951 -0.388 RESID 76 (V): HA 2.514 2.514 3.617 -1.103 RESID 76 (V): C 177.100 177.100 178.128 -1.028 RESID 76 (V): CA 66.698 66.698 65.806 0.892 RESID 76 (V): CB 31.477 31.477 31.322 0.155 RESID 76 (V): H 8.183 8.183 7.885 0.298 RESID 77 (Q): N 116.604 116.604 118.788 -2.184 RESID 77 (Q): HA 3.666 3.666 4.188 -0.522 RESID 77 (Q): C 177.700 177.700 177.592 0.108 RESID 77 (Q): CA 58.942 58.942 57.949 0.994 RESID 77 (Q): CB 28.026 28.026 28.359 -0.333 RESID 77 (Q): H 7.252 7.252 8.434 -1.182 RESID 78 (Y): N 119.637 119.637 120.485 -0.848 RESID 78 (Y): HA 4.089 4.089 4.263 -0.174 RESID 78 (Y): C 177.300 177.300 177.180 0.120 RESID 78 (Y): CA 61.104 61.104 60.726 0.378 RESID 78 (Y): CB 38.676 38.676 38.872 -0.196 RESID 78 (Y): H 7.546 7.546 7.672 -0.126 RESID 79 (M): N 117.108 117.108 119.466 -2.358 RESID 79 (M): HA 3.733 3.733 3.548 0.185 RESID 79 (M): C 169.500 169.500 177.764 -8.264 RESID 79 (M): CA 55.881 55.881 59.032 -3.151 RESID 79 (M): CB 31.061 31.061 32.982 -1.921 RESID 79 (M): H 8.167 8.167 8.185 -0.018 RESID 80 (K): N 120.568 120.568 118.000 2.568 RESID 80 (K): HA 3.958 3.958 4.031 -0.073 RESID 80 (K): C 178.100 178.100 178.241 -0.141 RESID 80 (K): CA 58.844 58.844 59.074 -0.230 RESID 80 (K): CB 32.027 32.027 31.911 0.116 RESID 80 (K): H 8.287 8.287 8.572 -0.285 RESID 81 (E): N 119.434 119.434 118.834 0.600 RESID 81 (E): HA 3.987 3.987 4.241 -0.254 RESID 81 (E): C 178.400 178.400 178.130 0.270 RESID 81 (E): CA 58.205 58.205 58.297 -0.092 RESID 81 (E): CB 29.297 29.297 29.204 0.093 RESID 81 (E): H 7.466 7.466 7.973 -0.507 RESID 82 (K): N 119.075 119.075 120.669 -1.594 RESID 82 (K): HA 3.944 3.944 4.334 -0.390 RESID 82 (K): CA 56.567 56.567 56.589 -0.022 RESID 82 (K): CB 31.055 31.055 31.668 -0.613 RESID 82 (K): H 7.665 7.665 7.819 -0.154 RESID 83 (N): N 118.984 118.984 118.168 0.816 RESID 83 (N): HA 4.533 4.533 4.485 0.048 RESID 83 (N): C 177.400 177.400 175.932 1.468 RESID 83 (N): CA 54.286 54.286 53.988 0.298 RESID 83 (N): CB 39.094 39.094 37.982 1.112 RESID 83 (N): H 7.873 7.873 7.999 -0.126 RESID 84 (D): N 121.016 121.016 118.765 2.251 RESID 84 (D): HA 4.482 4.482 4.331 0.151 RESID 84 (D): CA 54.956 54.956 56.112 -1.156 RESID 84 (D): CB 40.994 40.994 40.100 0.894 RESID 84 (D): H 7.934 7.934 7.767 0.167 RESID 85 (E): N 120.466 120.466 117.649 2.817 RESID 85 (E): HA 4.107 4.107 4.175 -0.068 RESID 85 (E): CA 56.722 56.722 56.688 0.034 RESID 85 (E): CB 30.231 30.231 29.247 0.984 RESID 85 (E): H 7.866 7.866 7.680 0.186 RESID 86 (N): N 120.117 120.117 119.368 0.749 RESID 86 (N): HA 4.752 4.752 4.800 -0.048 RESID 86 (N): CA 51.239 51.239 51.530 -0.291 RESID 86 (N): CB 38.680 38.680 38.027 0.653 RESID 86 (N): H 8.025 8.025 7.363 0.662 RESID 87 (P): HA 4.358 4.358 4.313 0.045 RESID 87 (P): CA 62.726 62.726 63.748 -1.022 RESID 87 (P): CB 31.865 31.865 31.690 0.175 RESID 88 (S): N 117.728 117.728 119.670 -1.942 RESID 88 (S): CA 56.104 56.104 57.239 -1.135 RESID 88 (S): CB 63.529 63.529 63.094 0.435 RESID 88 (S): H 8.127 8.127 8.296 -0.169 RESID 89 (P): HA 4.118 4.118 4.280 -0.162 RESID 89 (P): C 178.100 178.100 176.759 1.341 RESID 89 (P): CA 65.267 65.267 63.103 2.164 RESID 89 (P): CB 31.768 31.768 30.352 1.416 RESID 90 (E): N 118.598 118.598 121.285 -2.687 RESID 90 (E): HA 4.013 4.013 3.905 0.108 RESID 90 (E): C 178.500 178.500 177.921 0.579 RESID 90 (E): CA 59.204 59.204 58.550 0.654 RESID 90 (E): CB 29.188 29.188 29.103 0.085 RESID 90 (E): H 8.457 8.457 8.276 0.181 RESID 91 (Q): N 120.629 120.629 119.990 0.639 RESID 91 (Q): HA 4.060 4.060 4.052 0.008 RESID 91 (Q): C 178.200 178.200 178.203 -0.003 RESID 91 (Q): CA 57.928 57.928 58.165 -0.237 RESID 91 (Q): CB 28.938 28.938 28.463 0.475 RESID 91 (Q): H 7.823 7.823 7.613 0.210 RESID 92 (L): N 120.262 120.262 117.780 2.482 RESID 92 (L): HA 3.701 3.701 3.966 -0.265 RESID 92 (L): C 177.700 177.700 177.740 -0.040 RESID 92 (L): CA 57.184 57.184 57.407 -0.223 RESID 92 (L): CB 41.137 41.137 41.103 0.034 RESID 92 (L): H 7.962 7.962 7.820 0.142 RESID 93 (N): N 117.378 117.378 118.283 -0.905 RESID 93 (N): HA 4.401 4.401 4.366 0.035 RESID 93 (N): C 177.600 177.600 177.882 -0.282 RESID 93 (N): CA 56.630 56.630 55.846 0.784 RESID 93 (N): CB 38.732 38.732 37.519 1.213 RESID 93 (N): H 8.258 8.258 8.074 0.184 RESID 94 (E): N 120.196 120.196 120.460 -0.264 RESID 94 (E): HA 4.032 4.032 4.008 0.024 RESID 94 (E): C 178.800 178.800 179.003 -0.203 RESID 94 (E): CA 59.097 59.097 59.282 -0.185 RESID 94 (E): CB 29.446 29.446 29.465 -0.019 RESID 94 (E): H 7.732 7.732 7.937 -0.205 RESID 95 (I): N 120.690 120.690 121.580 -0.890 RESID 95 (I): HA 3.746 3.746 3.832 -0.086 RESID 95 (I): C 178.500 178.500 177.197 1.303 RESID 95 (I): CA 64.361 64.361 62.795 1.566 RESID 95 (I): CB 38.351 38.351 37.875 0.476 RESID 95 (I): H 7.655 7.655 7.670 -0.015 RESID 96 (F): N 119.593 119.593 119.969 -0.376 RESID 96 (F): HA 4.208 4.208 4.044 0.164 RESID 96 (F): C 177.500 177.500 176.830 0.670 RESID 96 (F): CA 58.841 58.841 61.361 -2.520 RESID 96 (F): CB 37.592 37.592 38.843 -1.251 RESID 96 (F): H 8.372 8.372 8.641 -0.269 RESID 97 (S): N 113.979 113.979 112.663 1.316 RESID 97 (S): HA 4.131 4.131 4.118 0.013 RESID 97 (S): C 175.900 175.900 175.686 0.214 RESID 97 (S): CA 61.348 61.348 60.455 0.893 RESID 97 (S): CB 63.133 63.133 62.613 0.520 RESID 97 (S): H 8.066 8.066 7.926 0.140 RESID 98 (T): N 114.590 114.590 117.297 -2.707 RESID 98 (T): HA 4.218 4.218 4.171 0.047 RESID 98 (T): C 176.000 176.000 175.858 0.142 RESID 98 (T): CA 64.178 64.178 64.942 -0.764 RESID 98 (T): CB 69.359 69.359 69.179 0.180 RESID 98 (T): H 7.558 7.558 7.611 -0.053 RESID 99 (I): N 119.971 119.971 121.123 -1.152 RESID 99 (I): HA 4.022 4.022 3.755 0.267 RESID 99 (I): C 176.200 176.200 177.037 -0.837 RESID 99 (I): CA 62.832 62.832 64.579 -1.747 RESID 99 (I): CB 38.723 38.723 37.958 0.765 RESID 99 (I): H 7.710 7.710 7.791 -0.081 RESID 100 (A): N 124.270 124.270 121.380 2.890 RESID 100 (A): HA 4.118 4.118 3.979 0.139 RESID 100 (A): CA 52.661 52.661 51.347 1.314 RESID 100 (A): CB 18.923 18.923 17.738 1.185 RESID 100 (A): H 8.022 8.022 7.751 0.271 RESID 101 (A): N 121.274 121.274 121.690 -0.416 RESID 101 (A): HA 4.109 4.109 3.941 0.168 RESID 101 (A): CA 53.408 53.408 53.083 0.325 RESID 101 (A): CB 18.232 18.232 17.286 0.946 RESID 101 (A): H 7.453 7.453 7.494 -0.041 RESID 102 (G): N 108.895 108.895 111.332 -2.437 RESID 102 (G): C 174.400 174.400 174.297 0.103 RESID 102 (G): CA 45.494 45.494 45.102 0.392 RESID 102 (G): H 8.505 8.505 8.763 -0.258 RESID 103 (K): N 120.273 120.273 119.698 0.575 RESID 103 (K): HA 4.492 4.492 4.787 -0.295 RESID 103 (K): C 176.400 176.400 175.655 0.745 RESID 103 (K): CA 55.928 55.928 54.706 1.222 RESID 103 (K): CB 33.927 33.927 34.334 -0.407 RESID 103 (K): H 7.840 7.840 7.815 0.025 RESID 104 (D): N 120.706 120.706 118.890 1.816 RESID 104 (D): HA 4.499 4.499 4.577 -0.078 RESID 104 (D): C 175.300 175.300 175.930 -0.630 RESID 104 (D): CA 54.989 54.989 55.603 -0.614 RESID 104 (D): CB 41.292 41.292 41.834 -0.541 RESID 104 (D): H 8.533 8.533 8.726 -0.193 RESID 105 (S): N 111.957 111.957 116.540 -4.583 RESID 105 (S): HA 4.798 4.798 4.991 -0.193 RESID 105 (S): C 174.400 174.400 173.775 0.625 RESID 105 (S): CA 57.085 57.085 58.240 -1.155 RESID 105 (S): CB 64.825 64.825 63.884 0.941 RESID 105 (S): H 7.593 7.593 8.111 -0.517 RESID 106 (I): N 117.998 117.998 126.800 -8.802 RESID 106 (I): HA 4.881 4.881 4.544 0.337 RESID 106 (I): CA 58.828 58.828 59.925 -1.097 RESID 106 (I): CB 41.368 41.368 41.050 0.318 RESID 106 (I): H 8.603 8.603 9.083 -0.480 RESID 107 (T): HA 4.861 4.861 4.912 -0.051 RESID 107 (T): CA 59.889 59.889 60.101 -0.212 RESID 107 (T): CB 72.297 72.297 72.386 -0.089 RESID 108 (E): N 122.308 122.308 123.203 -0.895 RESID 108 (E): HA 3.977 3.977 4.018 -0.041 RESID 108 (E): CA 60.890 60.890 60.773 0.117 RESID 108 (E): CB 29.526 29.526 29.066 0.460 RESID 108 (E): H 9.466 9.466 9.370 0.096 RESID 109 (T): N 115.054 115.054 113.415 1.639 RESID 109 (T): HA 3.996 3.996 4.077 -0.081 RESID 109 (T): CA 66.447 66.447 65.693 0.754 RESID 109 (T): CB 68.440 68.440 68.319 0.121 RESID 109 (T): H 8.056 8.056 8.389 -0.333 RESID 110 (D): N 122.782 122.782 119.508 3.274 RESID 110 (D): HA 4.239 4.239 4.631 -0.392 RESID 110 (D): CA 57.660 57.660 56.096 1.564 RESID 110 (D): CB 41.009 41.009 41.382 -0.373 RESID 110 (D): H 7.724 7.724 7.783 -0.059 RESID 111 (M): N 118.815 118.815 117.909 0.906 RESID 111 (M): HA 3.697 3.697 4.253 -0.556 RESID 111 (M): CA 60.349 60.349 58.997 1.352 RESID 111 (M): CB 34.330 34.330 33.298 1.032 RESID 111 (M): H 7.838 7.838 7.872 -0.034 RESID 112 (Q): N 119.936 119.936 118.794 1.142 RESID 112 (Q): HA 4.003 4.003 4.048 -0.045 RESID 112 (Q): CA 58.941 58.941 58.683 0.258 RESID 112 (Q): CB 28.308 28.308 27.402 0.906 RESID 112 (Q): H 8.306 8.306 8.689 -0.383 RESID 113 (K): N 122.060 122.060 120.805 1.255 RESID 113 (K): HA 3.978 3.978 4.043 -0.065 RESID 113 (K): CA 58.991 58.991 58.595 0.396 RESID 113 (K): CB 32.169 32.169 31.940 0.229 RESID 113 (K): H 8.372 8.372 8.204 0.168 RESID 114 (A): N 119.673 119.673 119.928 -0.255 RESID 114 (A): HA 4.253 4.253 4.370 -0.117 RESID 114 (A): C 177.400 177.400 177.474 -0.074 RESID 114 (A): CA 52.116 52.116 51.574 0.542 RESID 114 (A): CB 19.202 19.202 18.086 1.116 RESID 114 (A): H 7.403 7.403 7.772 -0.369 RESID 115 (G): N 131.200 131.200 107.319 23.881 RESID 115 (G): C 175.300 175.300 174.666 0.634 RESID 115 (G): CA 45.484 45.484 45.431 0.053 RESID 115 (G): H 7.735 7.735 7.408 0.327 RESID 116 (M): N 118.811 118.811 119.435 -0.624 RESID 116 (M): HA 4.225 4.225 4.472 -0.247 RESID 116 (M): C 175.600 175.600 176.526 -0.926 RESID 116 (M): CA 56.950 56.950 54.603 2.347 RESID 116 (M): CB 33.851 33.851 31.824 2.027 RESID 116 (M): H 7.489 7.489 7.542 -0.053 RESID 117 (S): N 118.393 118.393 119.227 -0.834 RESID 117 (S): HA 4.374 4.374 4.442 -0.068 RESID 117 (S): C 174.800 174.800 175.782 -0.982 RESID 117 (S): CA 56.930 56.930 57.812 -0.881 RESID 117 (S): CB 65.623 65.623 65.040 0.583 RESID 117 (S): H 8.537 8.537 8.416 0.121 RESID 118 (A): N 124.185 124.185 128.653 -4.468 RESID 118 (A): HA 3.946 3.946 4.035 -0.089 RESID 118 (A): C 170.200 170.200 179.094 -8.894 RESID 118 (A): CA 55.627 55.627 55.450 0.177 RESID 118 (A): CB 17.964 17.964 18.854 -0.890 RESID 118 (A): H 8.824 8.824 8.836 -0.012 RESID 119 (E): N 117.484 117.484 116.461 1.023 RESID 119 (E): HA 3.954 3.954 4.091 -0.137 RESID 119 (E): C 169.700 169.700 179.104 -9.404 RESID 119 (E): CA 60.016 60.016 58.511 1.505 RESID 119 (E): CB 28.990 28.990 28.330 0.660 RESID 119 (E): H 8.747 8.747 8.614 0.133 RESID 120 (Q): N 121.575 121.575 119.299 2.276 RESID 120 (Q): HA 3.932 3.932 4.129 -0.197 RESID 120 (Q): C 177.900 177.900 178.293 -0.393 RESID 120 (Q): CA 59.022 59.022 57.984 1.038 RESID 120 (Q): CB 28.870 28.870 28.428 0.442 RESID 120 (Q): H 7.716 7.716 7.766 -0.050 RESID 121 (I): N 120.829 120.829 121.082 -0.253 RESID 121 (I): HA 3.511 3.511 3.648 -0.137 RESID 121 (I): CA 65.948 65.948 65.662 0.285 RESID 121 (I): CB 38.026 38.026 37.705 0.321 RESID 121 (I): H 8.282 8.282 8.489 -0.207 RESID 122 (E): N 119.183 119.183 117.195 1.988 RESID 122 (E): HA 3.760 3.760 4.068 -0.308 RESID 122 (E): C 178.900 178.900 178.747 0.153 RESID 122 (E): CA 59.188 59.188 57.848 1.340 RESID 122 (E): CB 28.963 28.963 28.761 0.202 RESID 122 (E): H 8.192 8.192 8.573 -0.381 RESID 123 (Y): N 120.766 120.766 121.739 -0.973 RESID 123 (Y): HA 4.010 4.010 4.168 -0.158 RESID 123 (Y): C 177.700 177.700 177.255 0.445 RESID 123 (Y): CA 61.797 61.797 61.558 0.239 RESID 123 (Y): CB 37.919 37.919 38.354 -0.435 RESID 123 (Y): H 7.637 7.637 7.542 0.095 RESID 124 (V): N 122.269 122.269 119.271 2.998 RESID 124 (V): HA 3.139 3.139 3.314 -0.175 RESID 124 (V): C 170.900 170.900 177.930 -7.030 RESID 124 (V): CA 67.172 67.172 66.935 0.237 RESID 124 (V): CB 31.308 31.308 31.060 0.248 RESID 124 (V): H 7.976 7.976 8.172 -0.196 RESID 125 (K): N 117.140 117.140 117.441 -0.301 RESID 125 (K): HA 3.189 3.189 4.235 -1.046 RESID 125 (K): CA 58.878 58.878 59.035 -0.157 RESID 125 (K): CB 32.179 32.179 32.368 -0.189 RESID 125 (K): H 7.967 7.967 7.909 0.058 RESID 126 (A): N 118.076 118.076 118.828 -0.752 RESID 126 (A): HA 4.174 4.174 4.343 -0.169 RESID 126 (A): C 178.500 178.500 177.704 0.796 RESID 126 (A): CA 52.910 52.910 53.412 -0.502 RESID 126 (A): CB 19.425 19.425 19.258 0.167 RESID 126 (A): H 7.386 7.386 7.503 -0.117 RESID 127 (N): N 114.608 114.608 116.628 -2.020 RESID 127 (N): HA 4.647 4.647 4.625 0.022 RESID 127 (N): C 173.900 173.900 175.686 -1.786 RESID 127 (N): CA 54.749 54.749 53.892 0.857 RESID 127 (N): CB 41.696 41.696 40.405 1.291 RESID 127 (N): H 7.276 7.276 7.814 -0.538 RESID 128 (L): N 122.909 122.909 122.312 0.597 RESID 128 (L): HA 4.529 4.529 4.677 -0.148 RESID 128 (L): CA 53.867 53.867 52.899 0.968 RESID 128 (L): CB 41.539 41.539 41.547 -0.008 RESID 128 (L): H 7.985 7.985 8.063 -0.078 RESID 129 (P): HA 4.448 4.448 4.476 -0.028 RESID 129 (P): C 177.500 177.500 177.192 0.308 RESID 129 (P): CA 62.193 62.193 63.499 -1.306 RESID 129 (P): CB 32.142 32.142 31.162 0.980 RESID 130 (Q): N 122.257 122.257 123.592 -1.335 RESID 130 (Q): HA 4.110 4.110 3.684 0.426 RESID 130 (Q): CA 56.201 56.201 57.947 -1.746 RESID 130 (Q): CB 30.013 30.013 28.702 1.311 RESID 130 (Q): H 8.493 8.493 8.466 0.027 RESID 131 (K): N 125.905 125.905 118.778 7.127 RESID 131 (K): HA 4.181 4.181 4.372 -0.191 RESID 131 (K): C 176.400 176.400 176.397 0.003 RESID 131 (K): CA 56.137 56.137 55.584 0.553 RESID 131 (K): CB 35.078 35.078 33.327 1.751 RESID 131 (K): H 8.180 8.180 7.692 0.488 RESID 132 (G): N 123.073 123.073 108.935 14.138 RESID 132 (G): H 8.071 8.071 8.579 -0.508 RESID 133 (D): CA 54.013 54.013 54.768 -0.755 RESID 133 (D): CB 40.622 40.622 39.626 0.997 RESID 134 (G): N 108.689 108.689 107.204 1.485 RESID 134 (G): CA 45.194 45.194 44.589 0.605 RESID 134 (G): H 7.729 7.729 7.998 -0.269 RESID 135 (Y): HA 4.723 4.723 4.898 -0.175 RESID 135 (Y): C 175.300 175.300 175.859 -0.559 RESID 135 (Y): CA 58.138 58.138 57.364 0.774 RESID 135 (Y): CB 40.943 40.943 39.299 1.644 RESID 136 (D): N 122.768 122.768 126.297 -3.529 RESID 136 (D): HA 4.547 4.547 4.752 -0.205 RESID 136 (D): C 175.100 175.100 177.493 -2.393 RESID 136 (D): CA 52.882 52.882 53.566 -0.684 RESID 136 (D): CB 41.308 41.308 40.863 0.445 RESID 136 (D): H 8.737 8.737 8.957 -0.220 RESID 137 (Y): N 124.052 124.052 124.137 -0.085 RESID 137 (Y): HA 4.218 4.218 4.659 -0.441 RESID 137 (Y): C 176.000 176.000 175.656 0.344 RESID 137 (Y): CA 58.786 58.786 58.907 -0.121 RESID 137 (Y): CB 38.481 38.481 37.876 0.605 RESID 137 (Y): H 7.526 7.526 8.072 -0.546 RESID 138 (A): N 124.484 124.484 121.813 2.671 RESID 138 (A): HA 3.867 3.867 4.252 -0.385 RESID 138 (A): CA 54.520 54.520 52.310 2.210 RESID 138 (A): CB 18.142 18.142 17.278 0.864 RESID 138 (A): H 7.839 7.839 7.699 0.140 RESID 139 (A): N 119.418 119.418 122.827 -3.409 RESID 139 (A): HA 4.070 4.070 4.155 -0.085 RESID 139 (A): CA 53.304 53.304 55.162 -1.858 RESID 139 (A): CB 18.856 18.856 18.669 0.187 RESID 139 (A): H 7.632 7.632 7.984 -0.352 RESID 140 (W): N 119.411 119.411 119.804 -0.393 RESID 140 (W): HA 4.443 4.443 4.301 0.142 RESID 140 (W): C 169.900 169.900 178.047 -8.147 RESID 140 (W): CA 58.403 58.403 61.673 -3.270 RESID 140 (W): CB 30.053 30.053 29.607 0.446 RESID 140 (W): H 7.618 7.618 7.789 -0.171 RESID 141 (V): N 119.003 119.003 118.744 0.259 RESID 141 (V): HA 3.788 3.788 3.631 0.157 RESID 141 (V): C 177.600 177.600 177.206 0.394 RESID 141 (V): CA 62.843 62.843 65.378 -2.535 RESID 141 (V): CB 32.438 32.438 31.598 0.841 RESID 141 (V): H 7.715 7.715 7.743 -0.028 RESID 142 (K): N 123.396 123.396 118.873 4.523 RESID 142 (K): HA 4.183 4.183 4.148 0.035 RESID 142 (K): CA 56.610 56.610 58.841 -2.231 RESID 142 (K): CB 32.952 32.952 33.062 -0.110 RESID 142 (K): H 7.655 7.655 8.152 -0.497 RESID 143 (T): N 114.838 114.838 108.506 6.332 RESID 143 (T): HA 4.262 4.262 4.401 -0.139 RESID 143 (T): CA 61.601 61.601 61.704 -0.103 RESID 143 (T): CB 69.843 69.843 70.546 -0.703 RESID 143 (T): H 7.904 7.904 8.259 -0.355 N HA C CA CB H RESID 3 (S): 2.572 ----- 0.867 -3.045 -1.916 -0.581 RESID 4 (S): 0.112 -0.320 -0.657 -0.215 -0.153 -0.194 RESID 5 (G): 0.780 ----- 2.026 0.333 ----- -0.484 RESID 6 (V): 0.715 0.174 ----- 0.355 -0.033 0.418 RESID 7 (T): -2.228 -0.106 ----- 1.178 0.466 -0.017 RESID 8 (A): -4.774 -0.154 ----- 0.739 -0.664 -0.012 RESID 9 (E): -0.138 -0.041 -9.425 0.547 -0.566 0.773 RESID 10 (Q): 2.757 -0.704 -1.229 -0.330 0.052 0.071 RESID 11 (M): 1.266 -0.213 1.119 0.328 -0.805 0.221 RESID 12 (Q): 0.553 -0.270 1.225 1.004 -1.703 -0.212 RESID 13 (E): 2.091 -0.238 -8.134 0.433 -1.173 -0.332 RESID 14 (F): -2.920 0.789 0.811 -3.165 -1.497 0.121 RESID 15 (K): 2.240 0.085 -0.305 1.003 0.212 0.784 RESID 16 (Q): 0.254 -0.156 -8.388 0.466 -1.232 0.133 RESID 17 (S): -1.268 0.006 -2.143 -0.258 -0.762 -0.062 RESID 18 (F): 1.539 -1.335 0.065 3.004 1.017 -0.123 RESID 19 (D): -6.076 0.901 0.815 0.253 -0.186 0.939 RESID 20 (A): -0.030 0.022 -9.042 0.192 -0.356 -0.205 RESID 21 (F): 0.501 -0.316 -0.058 1.100 -0.606 -0.404 RESID 22 (D): 2.634 -0.361 1.885 0.016 -5.414 -0.076 RESID 23 (G): 4.524 ----- -0.755 1.629 ----- -0.966 RESID 24 (N): -5.911 0.116 -0.688 -2.785 -2.589 -0.593 RESID 25 (H): 3.277 -0.121 0.709 -1.496 -0.251 -1.431 RESID 26 (D): 1.690 0.285 ----- -1.409 -1.071 0.574 RESID 27 (G): 2.932 ----- -1.304 -1.633 ----- 1.645 RESID 28 (I): 2.644 0.339 2.196 -1.882 2.447 0.096 RESID 29 (L): 4.821 0.463 1.109 -1.392 -4.419 0.339 RESID 30 (D): 3.977 -0.984 -2.487 0.807 -4.043 -0.220 RESID 31 (K): -4.585 -0.391 -8.947 1.223 0.929 -0.544 RESID 32 (L): 3.339 0.040 -1.569 -0.762 0.954 -0.587 RESID 33 (E): 4.227 -0.052 ----- -0.600 2.100 0.253 RESID 34 (F): -2.414 0.142 -0.522 0.873 -2.100 0.780 RESID 35 (R): 2.299 -0.183 1.019 0.854 0.299 -1.469 RESID 36 (S): 0.075 -0.472 ----- 0.123 -0.499 -0.015 RESID 37 (C): 1.119 -1.257 ----- -1.435 -0.960 -0.452 RESID 38 (L): -0.395 -0.137 -7.814 1.022 0.292 -0.064 RESID 39 (S): -0.539 -0.624 0.888 0.600 -0.677 0.776 RESID 40 (S): -0.451 -0.072 -0.274 0.224 -0.265 -0.309 RESID 41 (M): -1.309 -0.124 -0.341 0.481 1.440 -0.586 RESID 42 (G): 0.404 ----- 0.863 0.025 ----- -0.261 RESID 43 (L): -0.873 -0.446 -1.292 0.156 -0.141 -0.478 RESID 44 (I): -1.241 0.015 0.306 -1.232 0.444 -0.598 RESID 45 (D): -0.143 -0.375 0.568 1.549 -4.335 0.177 RESID 46 (I): -0.163 -0.402 -0.300 1.382 3.667 -0.523 RESID 47 (D): 2.281 0.081 -0.508 -1.772 -0.022 0.322 RESID 48 (F): -0.728 0.067 1.487 -0.315 0.630 0.528 RESID 49 (T): -9.043 -0.140 1.269 -0.340 1.732 0.287 RESID 50 (G): -3.830 ----- ----- 0.282 ----- -0.227 RESID 51 (G): -0.219 ----- ----- 0.113 ----- -0.220 RESID 52 (E): 0.426 -0.325 0.041 1.333 -0.597 0.026 RESID 53 (D): 5.252 0.127 0.412 0.756 3.411 -0.048 RESID 54 (A): -0.169 0.395 -8.234 0.429 0.364 0.534 RESID 55 (Q): 0.963 0.171 0.882 0.080 -0.297 0.510 RESID 56 (Y): 1.244 -0.088 -0.516 1.850 -0.595 0.609 RESID 57 (D): -1.451 0.147 0.143 0.001 -0.397 0.557 RESID 58 (A): -1.376 0.049 -9.560 -0.342 -0.213 -0.736 RESID 59 (I): 1.414 -0.052 0.095 0.392 0.986 0.330 RESID 60 (Y): 0.288 -0.404 0.645 1.486 -0.588 -0.147 RESID 61 (N): -0.093 -0.058 -0.133 -0.622 -0.516 -0.178 RESID 62 (N): 1.940 -0.081 ----- 0.371 0.094 0.135 RESID 63 (V): 6.670 -0.529 ----- 1.981 0.333 0.592 RESID 64 (T): -3.399 -0.671 0.961 3.007 -1.217 0.218 RESID 65 (K): -5.475 -0.183 0.191 -0.310 -1.347 -1.214 RESID 66 (G): -0.346 ----- 1.917 0.121 ----- -0.374 RESID 67 (E): -0.024 -0.267 0.567 2.339 -0.975 -0.510 RESID 68 (N): -1.713 0.477 -0.128 -1.735 -1.704 -0.057 RESID 69 (G): 0.987 ----- -0.952 -0.717 ----- -0.858 RESID 70 (V): -1.266 -0.674 -0.261 1.469 -1.017 0.712 RESID 71 (S): 3.388 -0.169 -1.049 0.452 -0.428 0.617 RESID 72 (F): 4.436 -0.682 -0.567 0.659 0.310 0.839 RESID 73 (D): -2.766 -0.188 0.627 0.153 0.034 0.781 RESID 74 (N): 1.755 0.091 0.037 -0.391 -1.818 0.226 RESID 75 (Y): 3.814 -0.276 -0.907 0.336 0.411 0.112 RESID 76 (V): -0.388 -1.103 -1.028 0.892 0.155 0.298 RESID 77 (Q): -2.184 -0.522 0.108 0.994 -0.333 -1.182 RESID 78 (Y): -0.848 -0.174 0.120 0.378 -0.196 -0.126 RESID 79 (M): -2.358 0.185 -8.264 -3.151 -1.921 -0.018 RESID 80 (K): 2.568 -0.073 -0.141 -0.230 0.116 -0.285 RESID 81 (E): 0.600 -0.254 0.270 -0.092 0.093 -0.507 RESID 82 (K): -1.594 -0.390 ----- -0.022 -0.613 -0.154 RESID 83 (N): 0.816 0.048 1.468 0.298 1.112 -0.126 RESID 84 (D): 2.251 0.151 ----- -1.156 0.894 0.167 RESID 85 (E): 2.817 -0.068 ----- 0.034 0.984 0.186 RESID 86 (N): 0.749 -0.048 ----- -0.291 0.653 0.662 RESID 87 (P): ----- 0.045 ----- -1.022 0.175 ----- RESID 88 (S): -1.942 ----- ----- -1.135 0.435 -0.169 RESID 89 (P): ----- -0.162 1.341 2.164 1.416 ----- RESID 90 (E): -2.687 0.108 0.579 0.654 0.085 0.181 RESID 91 (Q): 0.639 0.008 -0.003 -0.237 0.475 0.210 RESID 92 (L): 2.482 -0.265 -0.040 -0.223 0.034 0.142 RESID 93 (N): -0.905 0.035 -0.282 0.784 1.213 0.184 RESID 94 (E): -0.264 0.024 -0.203 -0.185 -0.019 -0.205 RESID 95 (I): -0.890 -0.086 1.303 1.566 0.476 -0.015 RESID 96 (F): -0.376 0.164 0.670 -2.520 -1.251 -0.269 RESID 97 (S): 1.316 0.013 0.214 0.893 0.520 0.140 RESID 98 (T): -2.707 0.047 0.142 -0.764 0.180 -0.053 RESID 99 (I): -1.152 0.267 -0.837 -1.747 0.765 -0.081 RESID 100 (A): 2.890 0.139 ----- 1.314 1.185 0.271 RESID 101 (A): -0.416 0.168 ----- 0.325 0.946 -0.041 RESID 102 (G): -2.437 ----- 0.103 0.392 ----- -0.258 RESID 103 (K): 0.575 -0.295 0.745 1.222 -0.407 0.025 RESID 104 (D): 1.816 -0.078 -0.630 -0.614 -0.541 -0.193 RESID 105 (S): -4.583 -0.193 0.625 -1.155 0.941 -0.517 RESID 106 (I): -8.802 0.337 ----- -1.097 0.318 -0.480 RESID 107 (T): ----- -0.051 ----- -0.212 -0.089 ----- RESID 108 (E): -0.895 -0.041 ----- 0.117 0.460 0.096 RESID 109 (T): 1.639 -0.081 ----- 0.754 0.121 -0.333 RESID 110 (D): 3.274 -0.392 ----- 1.564 -0.373 -0.059 RESID 111 (M): 0.906 -0.556 ----- 1.352 1.032 -0.034 RESID 112 (Q): 1.142 -0.045 ----- 0.258 0.906 -0.383 RESID 113 (K): 1.255 -0.065 ----- 0.396 0.229 0.168 RESID 114 (A): -0.255 -0.117 -0.074 0.542 1.116 -0.369 RESID 115 (G): 23.881 ----- 0.634 0.053 ----- 0.327 RESID 116 (M): -0.624 -0.247 -0.926 2.347 2.027 -0.053 RESID 117 (S): -0.834 -0.068 -0.982 -0.881 0.583 0.121 RESID 118 (A): -4.468 -0.089 -8.894 0.177 -0.890 -0.012 RESID 119 (E): 1.023 -0.137 -9.404 1.505 0.660 0.133 RESID 120 (Q): 2.276 -0.197 -0.393 1.038 0.442 -0.050 RESID 121 (I): -0.253 -0.137 ----- 0.285 0.321 -0.207 RESID 122 (E): 1.988 -0.308 0.153 1.340 0.202 -0.381 RESID 123 (Y): -0.973 -0.158 0.445 0.239 -0.435 0.095 RESID 124 (V): 2.998 -0.175 -7.030 0.237 0.248 -0.196 RESID 125 (K): -0.301 -1.046 ----- -0.157 -0.189 0.058 RESID 126 (A): -0.752 -0.169 0.796 -0.502 0.167 -0.117 RESID 127 (N): -2.020 0.022 -1.786 0.857 1.291 -0.538 RESID 128 (L): 0.597 -0.148 ----- 0.968 -0.008 -0.078 RESID 129 (P): ----- -0.028 0.308 -1.306 0.980 ----- RESID 130 (Q): -1.335 0.426 ----- -1.746 1.311 0.027 RESID 131 (K): 7.127 -0.191 0.003 0.553 1.751 0.488 RESID 132 (G): 14.138 ----- ----- ----- ----- -0.508 RESID 133 (D): ----- ----- ----- -0.755 0.997 ----- RESID 134 (G): 1.485 ----- ----- 0.605 ----- -0.269 RESID 135 (Y): ----- -0.175 -0.559 0.774 1.644 ----- RESID 136 (D): -3.529 -0.205 -2.393 -0.684 0.445 -0.220 RESID 137 (Y): -0.085 -0.441 0.344 -0.121 0.605 -0.546 RESID 138 (A): 2.671 -0.385 ----- 2.210 0.864 0.140 RESID 139 (A): -3.409 -0.085 ----- -1.858 0.187 -0.352 RESID 140 (W): -0.393 0.142 -8.147 -3.270 0.446 -0.171 RESID 141 (V): 0.259 0.157 0.394 -2.535 0.841 -0.028 RESID 142 (K): 4.523 0.035 ----- -2.231 -0.110 -0.497 RESID 143 (T): 6.332 -0.139 ----- -0.103 -0.703 -0.355 DATA CS_STAT_INFO N RMS: 3.606 ppm Count: 135 Average Difference: -0.468 +/- 3.588 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 145 Average Difference: 0.104 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 3.198 ppm Count: 104 Average Difference: 0.952 +/- 3.068 ppm DATA CS_STAT_INFO CA RMS: 1.219 ppm Count: 141 Average Difference: -0.056 +/- 1.222 ppm DATA CS_STAT_INFO CB RMS: 1.286 ppm Count: 129 Average Difference: 0.020 +/- 1.291 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 135 Average Difference: 0.049 +/- 0.465 ppm ############################################################################ For conformer 34: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 173.742 5.158 RESID 2 (S): CA 57.200 57.200 58.948 -1.748 RESID 3 (S): N 121.400 121.400 120.970 0.430 RESID 3 (S): C 174.700 174.700 173.028 1.672 RESID 3 (S): CA 54.500 54.500 57.721 -3.221 RESID 3 (S): CB 63.800 63.800 65.318 -1.518 RESID 3 (S): H 7.600 7.600 8.418 -0.819 RESID 4 (S): N 118.232 118.232 117.281 0.951 RESID 4 (S): HA 4.352 4.352 4.645 -0.293 RESID 4 (S): C 175.000 175.000 174.941 0.059 RESID 4 (S): CA 58.739 58.739 57.950 0.789 RESID 4 (S): CB 63.735 63.735 63.998 -0.263 RESID 4 (S): H 8.245 8.245 8.387 -0.142 RESID 5 (G): N 111.015 111.015 112.578 -1.563 RESID 5 (G): C 175.900 175.900 173.931 1.969 RESID 5 (G): CA 45.178 45.178 44.922 0.256 RESID 5 (G): H 8.282 8.282 8.739 -0.457 RESID 6 (V): N 119.582 119.582 120.412 -0.830 RESID 6 (V): HA 4.336 4.336 4.333 0.003 RESID 6 (V): CA 61.360 61.360 61.138 0.222 RESID 6 (V): CB 33.324 33.324 33.232 0.092 RESID 6 (V): H 7.829 7.829 7.346 0.483 RESID 7 (T): N 118.152 118.152 120.044 -1.892 RESID 7 (T): HA 4.319 4.319 4.608 -0.289 RESID 7 (T): CA 61.162 61.162 59.463 1.699 RESID 7 (T): CB 71.098 71.098 71.266 -0.168 RESID 7 (T): H 8.366 8.366 8.390 -0.024 RESID 8 (A): N 124.443 124.443 124.695 -0.252 RESID 8 (A): HA 4.013 4.013 4.250 -0.237 RESID 8 (A): CA 55.321 55.321 55.146 0.175 RESID 8 (A): CB 17.954 17.954 18.818 -0.864 RESID 8 (A): H 8.796 8.796 8.735 0.061 RESID 9 (E): N 118.606 118.606 117.913 0.693 RESID 9 (E): HA 3.922 3.922 3.974 -0.052 RESID 9 (E): C 169.300 169.300 179.011 -9.711 RESID 9 (E): CA 60.093 60.093 59.657 0.436 RESID 9 (E): CB 28.933 28.933 29.011 -0.078 RESID 9 (E): H 8.646 8.646 8.439 0.207 RESID 10 (Q): N 121.225 121.225 119.181 2.044 RESID 10 (Q): HA 3.693 3.693 4.222 -0.529 RESID 10 (Q): C 177.800 177.800 178.498 -0.698 RESID 10 (Q): CA 58.328 58.328 58.804 -0.476 RESID 10 (Q): CB 28.672 28.672 28.425 0.246 RESID 10 (Q): H 7.685 7.685 7.548 0.137 RESID 11 (M): N 118.608 118.608 116.213 2.395 RESID 11 (M): HA 4.312 4.312 4.707 -0.395 RESID 11 (M): C 178.800 178.800 177.545 1.255 RESID 11 (M): CA 57.764 57.764 57.674 0.090 RESID 11 (M): CB 30.911 30.911 31.894 -0.983 RESID 11 (M): H 8.346 8.346 8.060 0.286 RESID 12 (Q): N 118.886 118.886 117.445 1.441 RESID 12 (Q): HA 4.054 4.054 4.191 -0.137 RESID 12 (Q): C 178.500 178.500 177.398 1.102 RESID 12 (Q): CA 58.776 58.776 57.357 1.419 RESID 12 (Q): CB 28.168 28.168 29.810 -1.642 RESID 12 (Q): H 7.737 7.737 7.716 0.021 RESID 13 (E): N 121.503 121.503 121.349 0.154 RESID 13 (E): HA 4.057 4.057 4.003 0.054 RESID 13 (E): C 170.100 170.100 178.664 -8.564 RESID 13 (E): CA 59.477 59.477 59.727 -0.250 RESID 13 (E): CB 29.118 29.118 29.731 -0.613 RESID 13 (E): H 7.614 7.614 7.992 -0.378 RESID 14 (F): N 119.656 119.656 118.587 1.069 RESID 14 (F): HA 5.120 5.120 4.519 0.601 RESID 14 (F): C 178.400 178.400 177.012 1.388 RESID 14 (F): CA 57.878 57.878 59.633 -1.755 RESID 14 (F): CB 37.830 37.830 38.977 -1.147 RESID 14 (F): H 8.661 8.661 8.752 -0.091 RESID 15 (K): N 121.752 121.752 119.769 1.983 RESID 15 (K): HA 4.030 4.030 1.665 2.365 RESID 15 (K): C 177.600 177.600 177.391 0.209 RESID 15 (K): CA 59.095 59.095 59.050 0.045 RESID 15 (K): CB 32.008 32.008 31.461 0.547 RESID 15 (K): H 8.620 8.620 7.177 1.443 RESID 16 (Q): N 117.648 117.648 117.558 0.090 RESID 16 (Q): HA 4.132 4.132 3.867 0.265 RESID 16 (Q): C 169.500 169.500 178.786 -9.286 RESID 16 (Q): CA 59.172 59.172 57.788 1.384 RESID 16 (Q): CB 28.548 28.548 28.015 0.533 RESID 16 (Q): H 7.994 7.994 7.532 0.462 RESID 17 (S): N 115.990 115.990 116.935 -0.945 RESID 17 (S): HA 4.353 4.353 4.234 0.119 RESID 17 (S): C 175.100 175.100 176.793 -1.693 RESID 17 (S): CA 61.404 61.404 62.178 -0.775 RESID 17 (S): CB 62.851 62.851 63.436 -0.585 RESID 17 (S): H 8.238 8.238 8.009 0.229 RESID 18 (F): N 124.236 124.236 118.891 5.345 RESID 18 (F): HA 3.626 3.626 4.790 -1.164 RESID 18 (F): C 177.400 177.400 177.680 -0.280 RESID 18 (F): CA 62.408 62.408 58.544 3.864 RESID 18 (F): CB 40.164 40.164 37.879 2.285 RESID 18 (F): H 8.605 8.605 7.873 0.732 RESID 19 (D): N 116.393 116.393 123.123 -6.730 RESID 19 (D): HA 4.297 4.297 4.352 -0.055 RESID 19 (D): C 178.900 178.900 178.640 0.260 RESID 19 (D): CA 57.151 57.151 57.790 -0.639 RESID 19 (D): CB 40.100 40.100 40.606 -0.506 RESID 19 (D): H 8.539 8.539 8.394 0.145 RESID 20 (A): N 121.291 121.291 122.539 -1.248 RESID 20 (A): HA 3.865 3.865 3.915 -0.050 RESID 20 (A): C 169.300 169.300 178.288 -8.988 RESID 20 (A): CA 54.443 54.443 54.233 0.209 RESID 20 (A): CB 17.830 17.830 18.424 -0.594 RESID 20 (A): H 7.600 7.600 7.836 -0.236 RESID 21 (F): N 114.007 114.007 114.924 -0.917 RESID 21 (F): HA 4.287 4.287 4.655 -0.368 RESID 21 (F): C 175.000 175.000 174.609 0.391 RESID 21 (F): CA 59.469 59.469 58.380 1.089 RESID 21 (F): CB 39.508 39.508 39.210 0.298 RESID 21 (F): H 7.308 7.308 7.656 -0.348 RESID 22 (D): N 122.514 122.514 120.610 1.904 RESID 22 (D): HA 4.402 4.402 4.894 -0.492 RESID 22 (D): C 177.500 177.500 175.757 1.743 RESID 22 (D): CA 52.146 52.146 53.212 -1.066 RESID 22 (D): CB 38.170 38.170 43.206 -5.036 RESID 22 (D): H 7.356 7.356 7.647 -0.291 RESID 23 (G): N 111.760 111.760 108.605 3.155 RESID 23 (G): C 174.300 174.300 174.316 -0.016 RESID 23 (G): CA 47.327 47.327 45.634 1.693 RESID 23 (G): H 7.578 7.578 8.604 -1.026 RESID 24 (N): N 113.459 113.459 119.125 -5.666 RESID 24 (N): HA 4.578 4.578 4.660 -0.082 RESID 24 (N): C 175.100 175.100 174.202 0.898 RESID 24 (N): CA 50.900 50.900 52.555 -1.655 RESID 24 (N): CB 36.737 36.737 40.246 -3.510 RESID 24 (N): H 7.506 7.506 8.411 -0.905 RESID 25 (H): N 115.226 115.226 115.636 -0.410 RESID 25 (H): HA 4.194 4.194 4.591 -0.397 RESID 25 (H): C 174.100 174.100 174.784 -0.684 RESID 25 (H): CA 56.193 56.193 56.557 -0.364 RESID 25 (H): CB 26.312 26.312 26.714 -0.402 RESID 25 (H): H 7.567 7.567 8.980 -1.413 RESID 26 (D): N 118.449 118.449 121.141 -2.692 RESID 26 (D): HA 4.650 4.650 4.574 0.076 RESID 26 (D): CA 53.145 53.145 55.694 -2.549 RESID 26 (D): CB 40.831 40.831 41.161 -0.330 RESID 26 (D): H 8.209 8.209 8.560 -0.351 RESID 27 (G): N 113.412 113.412 105.666 7.746 RESID 27 (G): C 172.600 172.600 172.174 0.426 RESID 27 (G): CA 45.746 45.746 44.846 0.900 RESID 27 (G): H 10.418 10.418 8.283 2.135 RESID 28 (I): N 117.354 117.354 113.002 4.352 RESID 28 (I): HA 4.773 4.773 4.243 0.530 RESID 28 (I): C 175.500 175.500 172.636 2.864 RESID 28 (I): CA 58.674 58.674 58.715 -0.041 RESID 28 (I): CB 42.992 42.992 41.232 1.760 RESID 28 (I): H 7.656 7.656 6.855 0.801 RESID 29 (L): N 126.371 126.371 120.255 6.116 RESID 29 (L): HA 5.405 5.405 4.891 0.514 RESID 29 (L): C 176.000 176.000 175.160 0.840 RESID 29 (L): CA 52.435 52.435 53.111 -0.676 RESID 29 (L): CB 41.776 41.776 46.046 -4.270 RESID 29 (L): H 8.920 8.920 8.565 0.355 RESID 30 (D): N 125.973 125.973 121.012 4.961 RESID 30 (D): HA 4.658 4.658 4.971 -0.313 RESID 30 (D): C 174.700 174.700 176.476 -1.776 RESID 30 (D): CA 52.633 52.633 52.564 0.069 RESID 30 (D): CB 40.606 40.606 44.221 -3.615 RESID 30 (D): H 9.230 9.230 9.550 -0.320 RESID 31 (K): N 116.128 116.128 120.433 -4.305 RESID 31 (K): HA 3.583 3.583 4.019 -0.436 RESID 31 (K): C 170.100 170.100 178.967 -8.867 RESID 31 (K): CA 60.769 60.769 58.755 2.014 RESID 31 (K): CB 33.070 33.070 32.160 0.909 RESID 31 (K): H 8.140 8.140 8.527 -0.387 RESID 32 (L): N 120.781 120.781 120.027 0.754 RESID 32 (L): HA 4.126 4.126 3.982 0.144 RESID 32 (L): C 177.500 177.500 178.814 -1.314 RESID 32 (L): CA 57.668 57.668 58.704 -1.036 RESID 32 (L): CB 41.405 41.405 41.190 0.215 RESID 32 (L): H 8.005 8.005 7.775 0.230 RESID 33 (E): N 124.356 124.356 119.645 4.711 RESID 33 (E): HA 4.113 4.113 4.146 -0.033 RESID 33 (E): CA 59.037 59.037 59.627 -0.590 RESID 33 (E): CB 31.189 31.189 29.022 2.167 RESID 33 (E): H 8.790 8.790 8.468 0.322 RESID 34 (F): N 118.327 118.327 120.394 -2.067 RESID 34 (F): HA 4.300 4.300 4.304 -0.004 RESID 34 (F): C 176.500 176.500 177.000 -0.500 RESID 34 (F): CA 59.766 59.766 59.112 0.654 RESID 34 (F): CB 36.975 36.975 39.258 -2.283 RESID 34 (F): H 9.487 9.487 8.394 1.093 RESID 35 (R): N 121.806 121.806 119.629 2.177 RESID 35 (R): HA 3.118 3.118 3.425 -0.307 RESID 35 (R): C 178.700 178.700 177.715 0.985 RESID 35 (R): CA 59.739 59.739 60.383 -0.644 RESID 35 (R): CB 29.600 29.600 29.939 -0.339 RESID 35 (R): H 7.099 7.099 8.385 -1.286 RESID 36 (S): N 115.789 115.789 115.998 -0.209 RESID 36 (S): HA 3.957 3.957 4.107 -0.150 RESID 36 (S): CA 61.673 61.673 61.802 -0.129 RESID 36 (S): CB 62.650 62.650 62.808 -0.158 RESID 36 (S): H 7.690 7.690 7.843 -0.153 RESID 37 (C): N 123.683 123.683 121.711 1.972 RESID 37 (C): HA 2.067 2.067 2.435 -0.368 RESID 37 (C): CA 61.148 61.148 63.037 -1.889 RESID 37 (C): CB 26.027 26.027 27.241 -1.214 RESID 37 (C): H 7.528 7.528 7.847 -0.319 RESID 38 (L): N 117.642 117.642 118.472 -0.830 RESID 38 (L): HA 3.701 3.701 3.552 0.149 RESID 38 (L): C 170.300 170.300 178.756 -8.456 RESID 38 (L): CA 58.198 58.198 57.515 0.683 RESID 38 (L): CB 41.143 41.143 40.670 0.473 RESID 38 (L): H 7.901 7.901 7.995 -0.094 RESID 39 (S): N 115.268 115.268 115.694 -0.426 RESID 39 (S): HA 4.118 4.118 4.205 -0.087 RESID 39 (S): C 178.300 178.300 177.381 0.919 RESID 39 (S): CA 61.488 61.488 61.192 0.296 RESID 39 (S): CB 62.551 62.551 62.392 0.159 RESID 39 (S): H 8.344 8.344 8.155 0.189 RESID 40 (S): N 119.842 119.842 117.812 2.030 RESID 40 (S): HA 4.253 4.253 4.478 -0.225 RESID 40 (S): C 175.800 175.800 175.831 -0.031 RESID 40 (S): CA 61.687 61.687 60.510 1.177 RESID 40 (S): CB 63.050 63.050 63.068 -0.018 RESID 40 (S): H 7.900 7.900 7.829 0.071 RESID 41 (M): N 117.799 117.799 118.539 -0.740 RESID 41 (M): HA 4.427 4.427 4.550 -0.123 RESID 41 (M): C 176.200 176.200 176.466 -0.266 RESID 41 (M): CA 56.154 56.154 56.102 0.052 RESID 41 (M): CB 34.320 34.320 33.323 0.997 RESID 41 (M): H 7.364 7.364 7.754 -0.390 RESID 42 (G): N 107.942 107.942 107.208 0.734 RESID 42 (G): C 175.100 175.100 174.433 0.667 RESID 42 (G): CA 46.107 46.107 45.843 0.264 RESID 42 (G): H 7.741 7.741 7.785 -0.044 RESID 43 (L): N 118.548 118.548 119.891 -1.343 RESID 43 (L): HA 4.192 4.192 4.329 -0.137 RESID 43 (L): C 176.200 176.200 177.294 -1.094 RESID 43 (L): CA 55.772 55.772 56.116 -0.344 RESID 43 (L): CB 43.192 43.192 42.989 0.203 RESID 43 (L): H 7.721 7.721 7.877 -0.156 RESID 44 (I): N 112.479 112.479 113.632 -1.153 RESID 44 (I): HA 4.327 4.327 4.255 0.072 RESID 44 (I): C 174.200 174.200 173.956 0.244 RESID 44 (I): CA 58.969 58.969 59.949 -0.980 RESID 44 (I): CB 41.218 41.218 38.193 3.025 RESID 44 (I): H 7.024 7.024 7.539 -0.515 RESID 45 (D): N 123.389 123.389 128.187 -4.798 RESID 45 (D): HA 4.513 4.513 5.046 -0.533 RESID 45 (D): C 176.000 176.000 177.344 -1.344 RESID 45 (D): CA 54.284 54.284 52.640 1.644 RESID 45 (D): CB 41.201 41.201 43.596 -2.395 RESID 45 (D): H 8.424 8.424 8.302 0.122 RESID 46 (I): N 121.098 121.098 120.229 0.869 RESID 46 (I): HA 3.875 3.875 3.761 0.114 RESID 46 (I): C 175.500 175.500 175.719 -0.219 RESID 46 (I): CA 61.644 61.644 63.391 -1.747 RESID 46 (I): CB 38.912 38.912 37.566 1.346 RESID 46 (I): H 7.972 7.972 8.729 -0.757 RESID 47 (D): N 123.479 123.479 120.116 3.363 RESID 47 (D): HA 4.530 4.530 4.435 0.095 RESID 47 (D): C 176.000 176.000 176.400 -0.400 RESID 47 (D): CA 53.801 53.801 55.297 -1.496 RESID 47 (D): CB 41.216 41.216 41.109 0.107 RESID 47 (D): H 8.138 8.138 7.966 0.172 RESID 48 (F): N 122.260 122.260 117.734 4.526 RESID 48 (F): HA 4.534 4.534 4.425 0.109 RESID 48 (F): C 176.400 176.400 175.977 0.423 RESID 48 (F): CA 58.067 58.067 58.327 -0.260 RESID 48 (F): CB 39.188 39.188 39.625 -0.437 RESID 48 (F): H 8.174 8.174 7.690 0.484 RESID 49 (T): N 115.040 115.040 117.080 -2.040 RESID 49 (T): HA 4.188 4.188 4.127 0.061 RESID 49 (T): C 175.500 175.500 174.953 0.547 RESID 49 (T): CA 62.578 62.578 64.817 -2.239 RESID 49 (T): CB 69.866 69.866 68.050 1.815 RESID 49 (T): H 8.251 8.251 8.636 -0.385 RESID 50 (G): N 111.084 111.084 114.218 -3.134 RESID 50 (G): CA 45.502 45.502 45.155 0.347 RESID 50 (G): H 7.848 7.848 8.127 -0.279 RESID 51 (G): N 109.185 109.185 109.762 -0.577 RESID 51 (G): CA 45.027 45.027 44.000 1.027 RESID 51 (G): H 8.053 8.053 8.199 -0.146 RESID 52 (E): N 121.293 121.293 117.900 3.393 RESID 52 (E): HA 4.180 4.180 4.311 -0.131 RESID 52 (E): C 176.300 176.300 176.673 -0.373 RESID 52 (E): CA 56.886 56.886 57.614 -0.728 RESID 52 (E): CB 30.180 30.180 29.832 0.348 RESID 52 (E): H 8.283 8.283 8.674 -0.391 RESID 53 (D): N 123.950 123.950 116.605 7.345 RESID 53 (D): HA 4.619 4.619 4.565 0.054 RESID 53 (D): C 176.200 176.200 176.167 0.033 RESID 53 (D): CA 54.205 54.205 54.764 -0.558 RESID 53 (D): CB 41.734 41.734 40.668 1.066 RESID 53 (D): H 8.653 8.653 8.094 0.559 RESID 54 (A): N 125.053 125.053 123.395 1.658 RESID 54 (A): HA 4.090 4.090 4.011 0.079 RESID 54 (A): C 170.500 170.500 178.919 -8.419 RESID 54 (A): CA 55.025 55.025 54.973 0.052 RESID 54 (A): CB 18.681 18.681 18.592 0.089 RESID 54 (A): H 8.274 8.274 8.725 -0.451 RESID 55 (Q): N 119.004 119.004 119.456 -0.452 RESID 55 (Q): HA 4.059 4.059 4.074 -0.015 RESID 55 (Q): C 178.700 178.700 178.083 0.617 RESID 55 (Q): CA 58.824 58.824 58.753 0.071 RESID 55 (Q): CB 28.216 28.216 28.545 -0.329 RESID 55 (Q): H 8.223 8.223 8.071 0.152 RESID 56 (Y): N 120.546 120.546 120.755 -0.209 RESID 56 (Y): HA 4.151 4.151 4.121 0.030 RESID 56 (Y): C 176.600 176.600 177.720 -1.120 RESID 56 (Y): CA 60.802 60.802 59.053 1.749 RESID 56 (Y): CB 37.560 37.560 38.010 -0.450 RESID 56 (Y): H 8.210 8.210 8.783 -0.573 RESID 57 (D): N 119.988 119.988 120.184 -0.196 RESID 57 (D): HA 3.835 3.835 3.992 -0.157 RESID 57 (D): C 178.100 178.100 178.319 -0.219 RESID 57 (D): CA 58.013 58.013 57.987 0.026 RESID 57 (D): CB 40.070 40.070 40.530 -0.460 RESID 57 (D): H 8.399 8.399 8.543 -0.144 RESID 58 (A): N 120.051 120.051 120.823 -0.772 RESID 58 (A): HA 4.055 4.055 4.132 -0.077 RESID 58 (A): C 170.300 170.300 179.981 -9.681 RESID 58 (A): CA 55.069 55.069 55.065 0.004 RESID 58 (A): CB 17.960 17.960 18.478 -0.518 RESID 58 (A): H 7.311 7.311 8.076 -0.765 RESID 59 (I): N 120.713 120.713 119.340 1.373 RESID 59 (I): HA 3.673 3.673 3.742 -0.069 RESID 59 (I): C 177.900 177.900 177.585 0.315 RESID 59 (I): CA 65.433 65.433 64.872 0.561 RESID 59 (I): CB 38.891 38.891 38.084 0.807 RESID 59 (I): H 7.491 7.491 7.571 -0.080 RESID 60 (Y): N 120.054 120.054 120.718 -0.664 RESID 60 (Y): HA 3.616 3.616 4.119 -0.503 RESID 60 (Y): C 178.300 178.300 177.380 0.920 RESID 60 (Y): CA 62.789 62.789 61.322 1.467 RESID 60 (Y): CB 37.908 37.908 38.035 -0.127 RESID 60 (Y): H 8.579 8.579 8.935 -0.356 RESID 61 (N): N 118.196 118.196 117.081 1.115 RESID 61 (N): HA 4.069 4.069 4.186 -0.117 RESID 61 (N): C 177.400 177.400 177.798 -0.398 RESID 61 (N): CA 56.137 56.137 56.269 -0.132 RESID 61 (N): CB 37.892 37.892 38.520 -0.628 RESID 61 (N): H 8.423 8.423 8.737 -0.314 RESID 62 (N): N 119.601 119.601 115.821 3.780 RESID 62 (N): HA 4.386 4.386 4.578 -0.192 RESID 62 (N): CA 55.792 55.792 55.016 0.776 RESID 62 (N): CB 38.785 38.785 39.257 -0.472 RESID 62 (N): H 7.842 7.842 7.851 -0.009 RESID 63 (V): N 119.736 119.736 115.150 4.586 RESID 63 (V): HA 3.578 3.578 4.187 -0.609 RESID 63 (V): CA 65.435 65.435 63.944 1.491 RESID 63 (V): CB 31.940 31.940 32.117 -0.177 RESID 63 (V): H 8.236 8.236 7.809 0.427 RESID 64 (T): N 106.873 106.873 112.439 -5.566 RESID 64 (T): HA 3.741 3.741 4.442 -0.701 RESID 64 (T): C 176.700 176.700 174.273 2.427 RESID 64 (T): CA 63.553 63.553 61.312 2.241 RESID 64 (T): CB 69.964 69.964 70.922 -0.958 RESID 64 (T): H 7.489 7.489 7.510 -0.021 RESID 65 (K): N 117.048 117.048 124.765 -7.717 RESID 65 (K): HA 3.834 3.834 4.418 -0.584 RESID 65 (K): C 176.900 176.900 177.203 -0.303 RESID 65 (K): CA 57.080 57.080 57.141 -0.061 RESID 65 (K): CB 30.114 30.114 33.214 -3.100 RESID 65 (K): H 7.486 7.486 9.567 -2.081 RESID 66 (G): N 105.864 105.864 104.897 0.967 RESID 66 (G): C 175.300 175.300 173.304 1.996 RESID 66 (G): CA 45.113 45.113 45.592 -0.479 RESID 66 (G): H 7.916 7.916 8.259 -0.343 RESID 67 (E): N 120.432 120.432 119.585 0.847 RESID 67 (E): HA 4.199 4.199 4.544 -0.345 RESID 67 (E): C 175.900 175.900 174.841 1.059 RESID 67 (E): CA 56.148 56.148 54.403 1.745 RESID 67 (E): CB 30.096 30.096 32.051 -1.956 RESID 67 (E): H 7.497 7.497 7.899 -0.402 RESID 68 (N): N 119.053 119.053 118.029 1.024 RESID 68 (N): HA 4.684 4.684 4.674 0.010 RESID 68 (N): C 174.600 174.600 174.748 -0.148 RESID 68 (N): CA 53.020 53.020 53.266 -0.246 RESID 68 (N): CB 37.355 37.355 40.009 -2.654 RESID 68 (N): H 8.575 8.575 8.353 0.222 RESID 69 (G): N 110.097 110.097 112.643 -2.546 RESID 69 (G): C 171.800 171.800 173.816 -2.016 RESID 69 (G): CA 43.903 43.903 44.775 -0.872 RESID 69 (G): H 7.195 7.195 8.572 -1.377 RESID 70 (V): N 121.816 121.816 119.478 2.338 RESID 70 (V): HA 3.542 3.542 4.340 -0.798 RESID 70 (V): C 175.200 175.200 175.062 0.138 RESID 70 (V): CA 62.807 62.807 61.589 1.218 RESID 70 (V): CB 32.625 32.625 30.496 2.129 RESID 70 (V): H 9.166 9.166 8.066 1.100 RESID 71 (S): N 124.469 124.469 123.600 0.869 RESID 71 (S): HA 4.719 4.719 4.603 0.116 RESID 71 (S): C 174.700 174.700 175.916 -1.216 RESID 71 (S): CA 56.645 56.645 56.393 0.252 RESID 71 (S): CB 65.072 65.072 65.483 -0.411 RESID 71 (S): H 8.748 8.748 7.858 0.890 RESID 72 (F): N 123.011 123.011 119.596 3.415 RESID 72 (F): HA 3.637 3.637 4.378 -0.741 RESID 72 (F): C 176.800 176.800 177.001 -0.201 RESID 72 (F): CA 61.722 61.722 61.806 -0.084 RESID 72 (F): CB 38.009 38.009 38.688 -0.679 RESID 72 (F): H 9.167 9.167 8.731 0.436 RESID 73 (D): N 116.787 116.787 119.615 -2.828 RESID 73 (D): HA 3.941 3.941 4.545 -0.604 RESID 73 (D): C 178.900 178.900 177.829 1.071 RESID 73 (D): CA 57.564 57.564 56.830 0.734 RESID 73 (D): CB 40.400 40.400 41.298 -0.898 RESID 73 (D): H 8.256 8.256 7.913 0.343 RESID 74 (N): N 119.445 119.445 118.638 0.807 RESID 74 (N): HA 4.452 4.452 4.478 -0.026 RESID 74 (N): C 177.600 177.600 177.719 -0.119 RESID 74 (N): CA 55.282 55.282 56.357 -1.075 RESID 74 (N): CB 37.071 37.071 38.783 -1.712 RESID 74 (N): H 7.566 7.566 7.822 -0.256 RESID 75 (Y): N 125.730 125.730 121.296 4.434 RESID 75 (Y): HA 3.835 3.835 4.135 -0.300 RESID 75 (Y): C 176.200 176.200 176.976 -0.776 RESID 75 (Y): CA 62.040 62.040 61.822 0.218 RESID 75 (Y): CB 38.956 38.956 38.970 -0.014 RESID 75 (Y): H 8.566 8.566 8.376 0.190 RESID 76 (V): N 119.563 119.563 119.563 0.000 RESID 76 (V): HA 2.514 2.514 3.484 -0.970 RESID 76 (V): C 177.100 177.100 177.944 -0.844 RESID 76 (V): CA 66.698 66.698 66.420 0.278 RESID 76 (V): CB 31.477 31.477 31.136 0.341 RESID 76 (V): H 8.183 8.183 7.670 0.513 RESID 77 (Q): N 116.604 116.604 119.001 -2.397 RESID 77 (Q): HA 3.666 3.666 4.211 -0.545 RESID 77 (Q): C 177.700 177.700 177.097 0.603 RESID 77 (Q): CA 58.942 58.942 58.185 0.757 RESID 77 (Q): CB 28.026 28.026 28.545 -0.519 RESID 77 (Q): H 7.252 7.252 8.466 -1.214 RESID 78 (Y): N 119.637 119.637 118.855 0.782 RESID 78 (Y): HA 4.089 4.089 4.448 -0.359 RESID 78 (Y): C 177.300 177.300 177.102 0.198 RESID 78 (Y): CA 61.104 61.104 60.604 0.500 RESID 78 (Y): CB 38.676 38.676 39.402 -0.726 RESID 78 (Y): H 7.546 7.546 7.694 -0.148 RESID 79 (M): N 117.108 117.108 119.525 -2.417 RESID 79 (M): HA 3.733 3.733 4.051 -0.318 RESID 79 (M): C 169.500 169.500 178.202 -8.702 RESID 79 (M): CA 55.881 55.881 57.597 -1.716 RESID 79 (M): CB 31.061 31.061 32.736 -1.675 RESID 79 (M): H 8.167 8.167 8.600 -0.433 RESID 80 (K): N 120.568 120.568 119.545 1.023 RESID 80 (K): HA 3.958 3.958 3.998 -0.040 RESID 80 (K): C 178.100 178.100 179.232 -1.132 RESID 80 (K): CA 58.844 58.844 59.544 -0.700 RESID 80 (K): CB 32.027 32.027 32.043 -0.016 RESID 80 (K): H 8.287 8.287 8.413 -0.126 RESID 81 (E): N 119.434 119.434 118.542 0.892 RESID 81 (E): HA 3.987 3.987 4.272 -0.285 RESID 81 (E): C 178.400 178.400 179.454 -1.054 RESID 81 (E): CA 58.205 58.205 59.111 -0.906 RESID 81 (E): CB 29.297 29.297 28.981 0.316 RESID 81 (E): H 7.466 7.466 7.833 -0.367 RESID 82 (K): N 119.075 119.075 116.354 2.721 RESID 82 (K): HA 3.944 3.944 4.428 -0.484 RESID 82 (K): CA 56.567 56.567 56.661 -0.094 RESID 82 (K): CB 31.055 31.055 31.966 -0.911 RESID 82 (K): H 7.665 7.665 7.646 0.019 RESID 83 (N): N 118.984 118.984 117.543 1.441 RESID 83 (N): HA 4.533 4.533 4.710 -0.177 RESID 83 (N): C 177.400 177.400 176.868 0.532 RESID 83 (N): CA 54.286 54.286 54.192 0.094 RESID 83 (N): CB 39.094 39.094 38.748 0.346 RESID 83 (N): H 7.873 7.873 7.921 -0.048 RESID 84 (D): N 121.016 121.016 120.707 0.309 RESID 84 (D): HA 4.482 4.482 4.457 0.025 RESID 84 (D): CA 54.956 54.956 56.578 -1.622 RESID 84 (D): CB 40.994 40.994 40.294 0.700 RESID 84 (D): H 7.934 7.934 8.068 -0.134 RESID 85 (E): N 120.466 120.466 116.990 3.476 RESID 85 (E): HA 4.107 4.107 4.219 -0.112 RESID 85 (E): CA 56.722 56.722 57.123 -0.402 RESID 85 (E): CB 30.231 30.231 29.828 0.404 RESID 85 (E): H 7.866 7.866 8.074 -0.208 RESID 86 (N): N 120.117 120.117 119.443 0.674 RESID 86 (N): HA 4.752 4.752 4.975 -0.223 RESID 86 (N): CA 51.239 51.239 50.157 1.082 RESID 86 (N): CB 38.680 38.680 39.072 -0.392 RESID 86 (N): H 8.025 8.025 7.561 0.464 RESID 87 (P): HA 4.358 4.358 4.710 -0.352 RESID 87 (P): CA 62.726 62.726 62.262 0.464 RESID 87 (P): CB 31.865 31.865 32.828 -0.963 RESID 88 (S): N 117.728 117.728 115.515 2.213 RESID 88 (S): CA 56.104 56.104 56.030 0.074 RESID 88 (S): CB 63.529 63.529 63.145 0.384 RESID 88 (S): H 8.127 8.127 8.740 -0.613 RESID 89 (P): HA 4.118 4.118 4.609 -0.491 RESID 89 (P): C 178.100 178.100 176.929 1.171 RESID 89 (P): CA 65.267 65.267 62.934 2.333 RESID 89 (P): CB 31.768 31.768 31.934 -0.166 RESID 90 (E): N 118.598 118.598 119.883 -1.285 RESID 90 (E): HA 4.013 4.013 4.202 -0.189 RESID 90 (E): C 178.500 178.500 178.041 0.459 RESID 90 (E): CA 59.204 59.204 59.450 -0.246 RESID 90 (E): CB 29.188 29.188 27.990 1.198 RESID 90 (E): H 8.457 8.457 8.815 -0.358 RESID 91 (Q): N 120.629 120.629 118.146 2.483 RESID 91 (Q): HA 4.060 4.060 4.019 0.041 RESID 91 (Q): C 178.200 178.200 178.200 0.000 RESID 91 (Q): CA 57.928 57.928 58.114 -0.186 RESID 91 (Q): CB 28.938 28.938 27.741 1.197 RESID 91 (Q): H 7.823 7.823 8.317 -0.494 RESID 92 (L): N 120.262 120.262 119.520 0.742 RESID 92 (L): HA 3.701 3.701 4.272 -0.571 RESID 92 (L): C 177.700 177.700 177.786 -0.086 RESID 92 (L): CA 57.184 57.184 56.685 0.498 RESID 92 (L): CB 41.137 41.137 42.053 -0.916 RESID 92 (L): H 7.962 7.962 7.919 0.043 RESID 93 (N): N 117.378 117.378 115.919 1.459 RESID 93 (N): HA 4.401 4.401 4.584 -0.183 RESID 93 (N): C 177.600 177.600 176.836 0.764 RESID 93 (N): CA 56.630 56.630 55.472 1.158 RESID 93 (N): CB 38.732 38.732 38.695 0.037 RESID 93 (N): H 8.258 8.258 8.038 0.220 RESID 94 (E): N 120.196 120.196 121.451 -1.255 RESID 94 (E): HA 4.032 4.032 4.186 -0.154 RESID 94 (E): C 178.800 178.800 178.868 -0.068 RESID 94 (E): CA 59.097 59.097 58.834 0.263 RESID 94 (E): CB 29.446 29.446 30.030 -0.584 RESID 94 (E): H 7.732 7.732 7.640 0.092 RESID 95 (I): N 120.690 120.690 121.530 -0.840 RESID 95 (I): HA 3.746 3.746 3.796 -0.050 RESID 95 (I): C 178.500 178.500 176.902 1.598 RESID 95 (I): CA 64.361 64.361 63.352 1.009 RESID 95 (I): CB 38.351 38.351 37.820 0.531 RESID 95 (I): H 7.655 7.655 8.274 -0.619 RESID 96 (F): N 119.593 119.593 118.214 1.379 RESID 96 (F): HA 4.208 4.208 3.996 0.212 RESID 96 (F): C 177.500 177.500 177.867 -0.367 RESID 96 (F): CA 58.841 58.841 61.260 -2.419 RESID 96 (F): CB 37.592 37.592 38.002 -0.410 RESID 96 (F): H 8.372 8.372 7.876 0.496 RESID 97 (S): N 113.979 113.979 112.934 1.045 RESID 97 (S): HA 4.131 4.131 4.335 -0.204 RESID 97 (S): C 175.900 175.900 175.709 0.191 RESID 97 (S): CA 61.348 61.348 60.465 0.883 RESID 97 (S): CB 63.133 63.133 62.780 0.353 RESID 97 (S): H 8.066 8.066 8.064 0.002 RESID 98 (T): N 114.590 114.590 116.348 -1.758 RESID 98 (T): HA 4.218 4.218 4.238 -0.020 RESID 98 (T): C 176.000 176.000 175.888 0.112 RESID 98 (T): CA 64.178 64.178 64.677 -0.499 RESID 98 (T): CB 69.359 69.359 69.732 -0.373 RESID 98 (T): H 7.558 7.558 7.590 -0.032 RESID 99 (I): N 119.971 119.971 116.944 3.027 RESID 99 (I): HA 4.022 4.022 4.181 -0.159 RESID 99 (I): C 176.200 176.200 176.469 -0.269 RESID 99 (I): CA 62.832 62.832 62.898 -0.066 RESID 99 (I): CB 38.723 38.723 38.011 0.712 RESID 99 (I): H 7.710 7.710 7.996 -0.286 RESID 100 (A): N 124.270 124.270 122.715 1.555 RESID 100 (A): HA 4.118 4.118 4.278 -0.160 RESID 100 (A): CA 52.661 52.661 51.261 1.400 RESID 100 (A): CB 18.923 18.923 18.355 0.568 RESID 100 (A): H 8.022 8.022 7.487 0.536 RESID 101 (A): N 121.274 121.274 121.404 -0.130 RESID 101 (A): HA 4.109 4.109 4.111 -0.002 RESID 101 (A): CA 53.408 53.408 52.959 0.449 RESID 101 (A): CB 18.232 18.232 17.131 1.101 RESID 101 (A): H 7.453 7.453 7.857 -0.404 RESID 102 (G): N 108.895 108.895 111.245 -2.350 RESID 102 (G): C 174.400 174.400 174.583 -0.183 RESID 102 (G): CA 45.494 45.494 45.325 0.169 RESID 102 (G): H 8.505 8.505 8.451 0.054 RESID 103 (K): N 120.273 120.273 119.675 0.598 RESID 103 (K): HA 4.492 4.492 4.776 -0.284 RESID 103 (K): C 176.400 176.400 175.885 0.515 RESID 103 (K): CA 55.928 55.928 54.574 1.354 RESID 103 (K): CB 33.927 33.927 34.241 -0.314 RESID 103 (K): H 7.840 7.840 7.769 0.071 RESID 104 (D): N 120.706 120.706 117.786 2.920 RESID 104 (D): HA 4.499 4.499 4.460 0.039 RESID 104 (D): C 175.300 175.300 175.464 -0.164 RESID 104 (D): CA 54.989 54.989 55.322 -0.333 RESID 104 (D): CB 41.292 41.292 41.645 -0.353 RESID 104 (D): H 8.533 8.533 8.724 -0.191 RESID 105 (S): N 111.957 111.957 114.026 -2.069 RESID 105 (S): HA 4.798 4.798 5.095 -0.297 RESID 105 (S): C 174.400 174.400 173.046 1.354 RESID 105 (S): CA 57.085 57.085 57.012 0.073 RESID 105 (S): CB 64.825 64.825 66.638 -1.813 RESID 105 (S): H 7.593 7.593 7.584 0.009 RESID 106 (I): N 117.998 117.998 122.267 -4.269 RESID 106 (I): HA 4.881 4.881 4.573 0.308 RESID 106 (I): CA 58.828 58.828 59.104 -0.276 RESID 106 (I): CB 41.368 41.368 40.160 1.208 RESID 106 (I): H 8.603 8.603 9.114 -0.511 RESID 107 (T): HA 4.861 4.861 4.831 0.030 RESID 107 (T): CA 59.889 59.889 61.585 -1.696 RESID 107 (T): CB 72.297 72.297 70.341 1.956 RESID 108 (E): N 122.308 122.308 122.024 0.284 RESID 108 (E): HA 3.977 3.977 4.002 -0.025 RESID 108 (E): CA 60.890 60.890 60.068 0.822 RESID 108 (E): CB 29.526 29.526 29.409 0.117 RESID 108 (E): H 9.466 9.466 10.246 -0.780 RESID 109 (T): N 115.054 115.054 113.132 1.922 RESID 109 (T): HA 3.996 3.996 4.074 -0.078 RESID 109 (T): CA 66.447 66.447 66.513 -0.066 RESID 109 (T): CB 68.440 68.440 68.560 -0.120 RESID 109 (T): H 8.056 8.056 7.908 0.148 RESID 110 (D): N 122.782 122.782 119.560 3.222 RESID 110 (D): HA 4.239 4.239 4.574 -0.335 RESID 110 (D): CA 57.660 57.660 56.553 1.107 RESID 110 (D): CB 41.009 41.009 41.469 -0.460 RESID 110 (D): H 7.724 7.724 7.611 0.113 RESID 111 (M): N 118.815 118.815 118.416 0.399 RESID 111 (M): HA 3.697 3.697 4.025 -0.328 RESID 111 (M): CA 60.349 60.349 59.086 1.263 RESID 111 (M): CB 34.330 34.330 32.679 1.651 RESID 111 (M): H 7.838 7.838 8.243 -0.405 RESID 112 (Q): N 119.936 119.936 117.855 2.081 RESID 112 (Q): HA 4.003 4.003 4.071 -0.068 RESID 112 (Q): CA 58.941 58.941 58.319 0.622 RESID 112 (Q): CB 28.308 28.308 28.505 -0.197 RESID 112 (Q): H 8.306 8.306 8.425 -0.119 RESID 113 (K): N 122.060 122.060 117.467 4.593 RESID 113 (K): HA 3.978 3.978 4.288 -0.310 RESID 113 (K): CA 58.991 58.991 56.407 2.584 RESID 113 (K): CB 32.169 32.169 32.511 -0.342 RESID 113 (K): H 8.372 8.372 7.409 0.963 RESID 114 (A): N 119.673 119.673 122.009 -2.336 RESID 114 (A): HA 4.253 4.253 4.364 -0.111 RESID 114 (A): C 177.400 177.400 177.738 -0.338 RESID 114 (A): CA 52.116 52.116 51.942 0.174 RESID 114 (A): CB 19.202 19.202 17.983 1.219 RESID 114 (A): H 7.403 7.403 7.431 -0.028 RESID 115 (G): N 131.200 131.200 106.496 24.704 RESID 115 (G): C 175.300 175.300 174.663 0.637 RESID 115 (G): CA 45.484 45.484 45.585 -0.101 RESID 115 (G): H 7.735 7.735 8.125 -0.390 RESID 116 (M): N 118.811 118.811 118.987 -0.176 RESID 116 (M): HA 4.225 4.225 4.662 -0.437 RESID 116 (M): C 175.600 175.600 176.253 -0.653 RESID 116 (M): CA 56.950 56.950 54.883 2.067 RESID 116 (M): CB 33.851 33.851 34.451 -0.600 RESID 116 (M): H 7.489 7.489 7.834 -0.345 RESID 117 (S): N 118.393 118.393 114.696 3.697 RESID 117 (S): HA 4.374 4.374 4.601 -0.227 RESID 117 (S): C 174.800 174.800 175.805 -1.005 RESID 117 (S): CA 56.930 56.930 56.948 -0.018 RESID 117 (S): CB 65.623 65.623 64.529 1.094 RESID 117 (S): H 8.537 8.537 8.296 0.241 RESID 118 (A): N 124.185 124.185 125.480 -1.295 RESID 118 (A): HA 3.946 3.946 4.107 -0.161 RESID 118 (A): C 170.200 170.200 179.873 -9.673 RESID 118 (A): CA 55.627 55.627 54.422 1.206 RESID 118 (A): CB 17.964 17.964 18.508 -0.544 RESID 118 (A): H 8.824 8.824 8.843 -0.019 RESID 119 (E): N 117.484 117.484 117.949 -0.465 RESID 119 (E): HA 3.954 3.954 4.001 -0.047 RESID 119 (E): C 169.700 169.700 178.196 -8.496 RESID 119 (E): CA 60.016 60.016 59.698 0.318 RESID 119 (E): CB 28.990 28.990 29.264 -0.274 RESID 119 (E): H 8.747 8.747 8.708 0.039 RESID 120 (Q): N 121.575 121.575 115.808 5.767 RESID 120 (Q): HA 3.932 3.932 4.364 -0.432 RESID 120 (Q): C 177.900 177.900 178.363 -0.463 RESID 120 (Q): CA 59.022 59.022 57.218 1.804 RESID 120 (Q): CB 28.870 28.870 29.561 -0.691 RESID 120 (Q): H 7.716 7.716 7.698 0.018 RESID 121 (I): N 120.829 120.829 121.570 -0.741 RESID 121 (I): HA 3.511 3.511 3.591 -0.080 RESID 121 (I): CA 65.948 65.948 65.733 0.215 RESID 121 (I): CB 38.026 38.026 37.655 0.371 RESID 121 (I): H 8.282 8.282 7.765 0.517 RESID 122 (E): N 119.183 119.183 117.070 2.113 RESID 122 (E): HA 3.760 3.760 4.052 -0.292 RESID 122 (E): C 178.900 178.900 178.645 0.255 RESID 122 (E): CA 59.188 59.188 58.512 0.676 RESID 122 (E): CB 28.963 28.963 29.033 -0.070 RESID 122 (E): H 8.192 8.192 8.228 -0.036 RESID 123 (Y): N 120.766 120.766 121.011 -0.245 RESID 123 (Y): HA 4.010 4.010 4.303 -0.293 RESID 123 (Y): C 177.700 177.700 177.216 0.484 RESID 123 (Y): CA 61.797 61.797 61.509 0.288 RESID 123 (Y): CB 37.919 37.919 38.902 -0.983 RESID 123 (Y): H 7.637 7.637 7.697 -0.060 RESID 124 (V): N 122.269 122.269 119.129 3.140 RESID 124 (V): HA 3.139 3.139 3.523 -0.385 RESID 124 (V): C 170.900 170.900 178.167 -7.267 RESID 124 (V): CA 67.172 67.172 66.344 0.828 RESID 124 (V): CB 31.308 31.308 30.763 0.545 RESID 124 (V): H 7.976 7.976 8.730 -0.754 RESID 125 (K): N 117.140 117.140 117.603 -0.463 RESID 125 (K): HA 3.189 3.189 4.146 -0.957 RESID 125 (K): CA 58.878 58.878 59.096 -0.218 RESID 125 (K): CB 32.179 32.179 32.209 -0.030 RESID 125 (K): H 7.967 7.967 7.968 -0.001 RESID 126 (A): N 118.076 118.076 119.105 -1.029 RESID 126 (A): HA 4.174 4.174 4.293 -0.119 RESID 126 (A): C 178.500 178.500 178.410 0.090 RESID 126 (A): CA 52.910 52.910 53.633 -0.723 RESID 126 (A): CB 19.425 19.425 19.263 0.162 RESID 126 (A): H 7.386 7.386 7.470 -0.084 RESID 127 (N): N 114.608 114.608 116.886 -2.278 RESID 127 (N): HA 4.647 4.647 4.668 -0.021 RESID 127 (N): C 173.900 173.900 175.778 -1.878 RESID 127 (N): CA 54.749 54.749 54.332 0.417 RESID 127 (N): CB 41.696 41.696 40.367 1.329 RESID 127 (N): H 7.276 7.276 7.768 -0.492 RESID 128 (L): N 122.909 122.909 121.765 1.144 RESID 128 (L): HA 4.529 4.529 4.816 -0.287 RESID 128 (L): CA 53.867 53.867 52.005 1.863 RESID 128 (L): CB 41.539 41.539 42.307 -0.768 RESID 128 (L): H 7.985 7.985 8.200 -0.215 RESID 129 (P): HA 4.448 4.448 4.503 -0.055 RESID 129 (P): C 177.500 177.500 176.578 0.922 RESID 129 (P): CA 62.193 62.193 62.287 -0.094 RESID 129 (P): CB 32.142 32.142 32.482 -0.340 RESID 130 (Q): N 122.257 122.257 121.111 1.146 RESID 130 (Q): HA 4.110 4.110 3.728 0.382 RESID 130 (Q): CA 56.201 56.201 55.663 0.538 RESID 130 (Q): CB 30.013 30.013 27.158 2.855 RESID 130 (Q): H 8.493 8.493 8.579 -0.086 RESID 131 (K): N 125.905 125.905 126.428 -0.523 RESID 131 (K): HA 4.181 4.181 4.145 0.036 RESID 131 (K): C 176.400 176.400 176.200 0.200 RESID 131 (K): CA 56.137 56.137 55.217 0.920 RESID 131 (K): CB 35.078 35.078 31.773 3.305 RESID 131 (K): H 8.180 8.180 7.508 0.672 RESID 132 (G): N 123.073 123.073 114.508 8.565 RESID 132 (G): H 8.071 8.071 7.934 0.137 RESID 133 (D): CA 54.013 54.013 53.214 0.799 RESID 133 (D): CB 40.622 40.622 41.772 -1.150 RESID 134 (G): N 108.689 108.689 111.051 -2.362 RESID 134 (G): CA 45.194 45.194 44.771 0.423 RESID 134 (G): H 7.729 7.729 8.175 -0.446 RESID 135 (Y): HA 4.723 4.723 4.588 0.135 RESID 135 (Y): C 175.300 175.300 176.076 -0.776 RESID 135 (Y): CA 58.138 58.138 57.858 0.281 RESID 135 (Y): CB 40.943 40.943 38.749 2.194 RESID 136 (D): N 122.768 122.768 127.034 -4.266 RESID 136 (D): HA 4.547 4.547 4.603 -0.056 RESID 136 (D): C 175.100 175.100 177.205 -2.105 RESID 136 (D): CA 52.882 52.882 54.660 -1.778 RESID 136 (D): CB 41.308 41.308 40.886 0.422 RESID 136 (D): H 8.737 8.737 8.991 -0.254 RESID 137 (Y): N 124.052 124.052 125.040 -0.988 RESID 137 (Y): HA 4.218 4.218 4.581 -0.363 RESID 137 (Y): C 176.000 176.000 175.641 0.359 RESID 137 (Y): CA 58.786 58.786 57.865 0.921 RESID 137 (Y): CB 38.481 38.481 37.424 1.057 RESID 137 (Y): H 7.526 7.526 8.451 -0.925 RESID 138 (A): N 124.484 124.484 123.545 0.939 RESID 138 (A): HA 3.867 3.867 4.171 -0.304 RESID 138 (A): CA 54.520 54.520 54.275 0.245 RESID 138 (A): CB 18.142 18.142 17.633 0.510 RESID 138 (A): H 7.839 7.839 8.213 -0.374 RESID 139 (A): N 119.418 119.418 121.386 -1.968 RESID 139 (A): HA 4.070 4.070 4.188 -0.118 RESID 139 (A): CA 53.304 53.304 54.489 -1.185 RESID 139 (A): CB 18.856 18.856 18.331 0.525 RESID 139 (A): H 7.632 7.632 7.851 -0.219 RESID 140 (W): N 119.411 119.411 118.803 0.608 RESID 140 (W): HA 4.443 4.443 4.399 0.044 RESID 140 (W): C 169.900 169.900 178.726 -8.826 RESID 140 (W): CA 58.403 58.403 60.413 -2.010 RESID 140 (W): CB 30.053 30.053 29.785 0.268 RESID 140 (W): H 7.618 7.618 7.580 0.038 RESID 141 (V): N 119.003 119.003 120.282 -1.279 RESID 141 (V): HA 3.788 3.788 3.411 0.377 RESID 141 (V): C 177.600 177.600 177.393 0.207 RESID 141 (V): CA 62.843 62.843 65.790 -2.947 RESID 141 (V): CB 32.438 32.438 31.662 0.776 RESID 141 (V): H 7.715 7.715 7.913 -0.198 RESID 142 (K): N 123.396 123.396 118.724 4.672 RESID 142 (K): HA 4.183 4.183 4.202 -0.019 RESID 142 (K): CA 56.610 56.610 55.622 0.988 RESID 142 (K): CB 32.952 32.952 32.064 0.888 RESID 142 (K): H 7.655 7.655 7.881 -0.226 RESID 143 (T): N 114.838 114.838 117.492 -2.654 RESID 143 (T): HA 4.262 4.262 4.169 0.093 RESID 143 (T): CA 61.601 61.601 64.227 -2.626 RESID 143 (T): CB 69.843 69.843 66.773 3.070 RESID 143 (T): H 7.904 7.904 7.478 0.426 N HA C CA CB H RESID 3 (S): 0.430 ----- 1.672 -3.221 -1.518 -0.819 RESID 4 (S): 0.951 -0.293 0.059 0.789 -0.263 -0.142 RESID 5 (G): -1.563 ----- 1.969 0.256 ----- -0.457 RESID 6 (V): -0.830 0.003 ----- 0.222 0.092 0.483 RESID 7 (T): -1.892 -0.289 ----- 1.699 -0.168 -0.024 RESID 8 (A): -0.252 -0.237 ----- 0.175 -0.864 0.061 RESID 9 (E): 0.693 -0.052 -9.711 0.436 -0.078 0.207 RESID 10 (Q): 2.044 -0.529 -0.698 -0.476 0.246 0.137 RESID 11 (M): 2.395 -0.395 1.255 0.090 -0.983 0.286 RESID 12 (Q): 1.441 -0.137 1.102 1.419 -1.642 0.021 RESID 13 (E): 0.154 0.054 -8.564 -0.250 -0.613 -0.378 RESID 14 (F): 1.069 0.601 1.388 -1.755 -1.147 -0.091 RESID 15 (K): 1.983 2.365 0.209 0.045 0.547 1.443 RESID 16 (Q): 0.090 0.265 -9.286 1.384 0.533 0.462 RESID 17 (S): -0.945 0.119 -1.693 -0.775 -0.585 0.229 RESID 18 (F): 5.345 -1.164 -0.280 3.864 2.285 0.732 RESID 19 (D): -6.730 -0.055 0.260 -0.639 -0.506 0.145 RESID 20 (A): -1.248 -0.050 -8.988 0.209 -0.594 -0.236 RESID 21 (F): -0.917 -0.368 0.391 1.089 0.298 -0.348 RESID 22 (D): 1.904 -0.492 1.743 -1.066 -5.036 -0.291 RESID 23 (G): 3.155 ----- -0.016 1.693 ----- -1.026 RESID 24 (N): -5.666 -0.082 0.898 -1.655 -3.510 -0.905 RESID 25 (H): -0.410 -0.397 -0.684 -0.364 -0.402 -1.413 RESID 26 (D): -2.692 0.076 ----- -2.549 -0.330 -0.351 RESID 27 (G): 7.746 ----- 0.426 0.900 ----- 2.135 RESID 28 (I): 4.352 0.530 2.864 -0.041 1.760 0.801 RESID 29 (L): 6.116 0.514 0.840 -0.676 -4.270 0.355 RESID 30 (D): 4.961 -0.313 -1.776 0.069 -3.615 -0.320 RESID 31 (K): -4.305 -0.436 -8.867 2.014 0.909 -0.387 RESID 32 (L): 0.754 0.144 -1.314 -1.036 0.215 0.230 RESID 33 (E): 4.711 -0.033 ----- -0.590 2.167 0.322 RESID 34 (F): -2.067 -0.004 -0.500 0.654 -2.283 1.093 RESID 35 (R): 2.177 -0.307 0.985 -0.644 -0.339 -1.286 RESID 36 (S): -0.209 -0.150 ----- -0.129 -0.158 -0.153 RESID 37 (C): 1.972 -0.368 ----- -1.889 -1.214 -0.319 RESID 38 (L): -0.830 0.149 -8.456 0.683 0.473 -0.094 RESID 39 (S): -0.426 -0.087 0.919 0.296 0.159 0.189 RESID 40 (S): 2.030 -0.225 -0.031 1.177 -0.018 0.071 RESID 41 (M): -0.740 -0.123 -0.266 0.052 0.997 -0.390 RESID 42 (G): 0.734 ----- 0.667 0.264 ----- -0.044 RESID 43 (L): -1.343 -0.137 -1.094 -0.344 0.203 -0.156 RESID 44 (I): -1.153 0.072 0.244 -0.980 3.025 -0.515 RESID 45 (D): -4.798 -0.533 -1.344 1.644 -2.395 0.122 RESID 46 (I): 0.869 0.114 -0.219 -1.747 1.346 -0.757 RESID 47 (D): 3.363 0.095 -0.400 -1.496 0.107 0.172 RESID 48 (F): 4.526 0.109 0.423 -0.260 -0.437 0.484 RESID 49 (T): -2.040 0.061 0.547 -2.239 1.815 -0.385 RESID 50 (G): -3.134 ----- ----- 0.347 ----- -0.279 RESID 51 (G): -0.577 ----- ----- 1.027 ----- -0.146 RESID 52 (E): 3.393 -0.131 -0.373 -0.728 0.348 -0.391 RESID 53 (D): 7.345 0.054 0.033 -0.558 1.066 0.559 RESID 54 (A): 1.658 0.079 -8.419 0.052 0.089 -0.451 RESID 55 (Q): -0.452 -0.015 0.617 0.071 -0.329 0.152 RESID 56 (Y): -0.209 0.030 -1.120 1.749 -0.450 -0.573 RESID 57 (D): -0.196 -0.157 -0.219 0.026 -0.460 -0.144 RESID 58 (A): -0.772 -0.077 -9.681 0.004 -0.518 -0.765 RESID 59 (I): 1.373 -0.069 0.315 0.561 0.807 -0.080 RESID 60 (Y): -0.664 -0.503 0.920 1.467 -0.127 -0.356 RESID 61 (N): 1.115 -0.117 -0.398 -0.132 -0.628 -0.314 RESID 62 (N): 3.780 -0.192 ----- 0.776 -0.472 -0.009 RESID 63 (V): 4.586 -0.609 ----- 1.491 -0.177 0.427 RESID 64 (T): -5.566 -0.701 2.427 2.241 -0.958 -0.021 RESID 65 (K): -7.717 -0.584 -0.303 -0.061 -3.100 -2.081 RESID 66 (G): 0.967 ----- 1.996 -0.479 ----- -0.343 RESID 67 (E): 0.847 -0.345 1.059 1.745 -1.956 -0.402 RESID 68 (N): 1.024 0.010 -0.148 -0.246 -2.654 0.222 RESID 69 (G): -2.546 ----- -2.016 -0.872 ----- -1.377 RESID 70 (V): 2.338 -0.798 0.138 1.218 2.129 1.100 RESID 71 (S): 0.869 0.116 -1.216 0.252 -0.411 0.890 RESID 72 (F): 3.415 -0.741 -0.201 -0.084 -0.679 0.436 RESID 73 (D): -2.828 -0.604 1.071 0.734 -0.898 0.343 RESID 74 (N): 0.807 -0.026 -0.119 -1.075 -1.712 -0.256 RESID 75 (Y): 4.434 -0.300 -0.776 0.218 -0.014 0.190 RESID 76 (V): 0.000 -0.970 -0.844 0.278 0.341 0.513 RESID 77 (Q): -2.397 -0.545 0.603 0.757 -0.519 -1.214 RESID 78 (Y): 0.782 -0.359 0.198 0.500 -0.726 -0.148 RESID 79 (M): -2.417 -0.318 -8.702 -1.716 -1.675 -0.433 RESID 80 (K): 1.023 -0.040 -1.132 -0.700 -0.016 -0.126 RESID 81 (E): 0.892 -0.285 -1.054 -0.906 0.316 -0.367 RESID 82 (K): 2.721 -0.484 ----- -0.094 -0.911 0.019 RESID 83 (N): 1.441 -0.177 0.532 0.094 0.346 -0.048 RESID 84 (D): 0.309 0.025 ----- -1.622 0.700 -0.134 RESID 85 (E): 3.476 -0.112 ----- -0.402 0.404 -0.208 RESID 86 (N): 0.674 -0.223 ----- 1.082 -0.392 0.464 RESID 87 (P): ----- -0.352 ----- 0.464 -0.963 ----- RESID 88 (S): 2.213 ----- ----- 0.074 0.384 -0.613 RESID 89 (P): ----- -0.491 1.171 2.333 -0.166 ----- RESID 90 (E): -1.285 -0.189 0.459 -0.246 1.198 -0.358 RESID 91 (Q): 2.483 0.041 0.000 -0.186 1.197 -0.494 RESID 92 (L): 0.742 -0.571 -0.086 0.498 -0.916 0.043 RESID 93 (N): 1.459 -0.183 0.764 1.158 0.037 0.220 RESID 94 (E): -1.255 -0.154 -0.068 0.263 -0.584 0.092 RESID 95 (I): -0.840 -0.050 1.598 1.009 0.531 -0.619 RESID 96 (F): 1.379 0.212 -0.367 -2.419 -0.410 0.496 RESID 97 (S): 1.045 -0.204 0.191 0.883 0.353 0.002 RESID 98 (T): -1.758 -0.020 0.112 -0.499 -0.373 -0.032 RESID 99 (I): 3.027 -0.159 -0.269 -0.066 0.712 -0.286 RESID 100 (A): 1.555 -0.160 ----- 1.400 0.568 0.536 RESID 101 (A): -0.130 -0.002 ----- 0.449 1.101 -0.404 RESID 102 (G): -2.350 ----- -0.183 0.169 ----- 0.054 RESID 103 (K): 0.598 -0.284 0.515 1.354 -0.314 0.071 RESID 104 (D): 2.920 0.039 -0.164 -0.333 -0.353 -0.191 RESID 105 (S): -2.069 -0.297 1.354 0.073 -1.813 0.009 RESID 106 (I): -4.269 0.308 ----- -0.276 1.208 -0.511 RESID 107 (T): ----- 0.030 ----- -1.696 1.956 ----- RESID 108 (E): 0.284 -0.025 ----- 0.822 0.117 -0.780 RESID 109 (T): 1.922 -0.078 ----- -0.066 -0.120 0.148 RESID 110 (D): 3.222 -0.335 ----- 1.107 -0.460 0.113 RESID 111 (M): 0.399 -0.328 ----- 1.263 1.651 -0.405 RESID 112 (Q): 2.081 -0.068 ----- 0.622 -0.197 -0.119 RESID 113 (K): 4.593 -0.310 ----- 2.584 -0.342 0.963 RESID 114 (A): -2.336 -0.111 -0.338 0.174 1.219 -0.028 RESID 115 (G): 24.704 ----- 0.637 -0.101 ----- -0.390 RESID 116 (M): -0.176 -0.437 -0.653 2.067 -0.600 -0.345 RESID 117 (S): 3.697 -0.227 -1.005 -0.018 1.094 0.241 RESID 118 (A): -1.295 -0.161 -9.673 1.206 -0.544 -0.019 RESID 119 (E): -0.465 -0.047 -8.496 0.318 -0.274 0.039 RESID 120 (Q): 5.767 -0.432 -0.463 1.804 -0.691 0.018 RESID 121 (I): -0.741 -0.080 ----- 0.215 0.371 0.517 RESID 122 (E): 2.113 -0.292 0.255 0.676 -0.070 -0.036 RESID 123 (Y): -0.245 -0.293 0.484 0.288 -0.983 -0.060 RESID 124 (V): 3.140 -0.385 -7.267 0.828 0.545 -0.754 RESID 125 (K): -0.463 -0.957 ----- -0.218 -0.030 -0.001 RESID 126 (A): -1.029 -0.119 0.090 -0.723 0.162 -0.084 RESID 127 (N): -2.278 -0.021 -1.878 0.417 1.329 -0.492 RESID 128 (L): 1.144 -0.287 ----- 1.863 -0.768 -0.215 RESID 129 (P): ----- -0.055 0.922 -0.094 -0.340 ----- RESID 130 (Q): 1.146 0.382 ----- 0.538 2.855 -0.086 RESID 131 (K): -0.523 0.036 0.200 0.920 3.305 0.672 RESID 132 (G): 8.565 ----- ----- ----- ----- 0.137 RESID 133 (D): ----- ----- ----- 0.799 -1.150 ----- RESID 134 (G): -2.362 ----- ----- 0.423 ----- -0.446 RESID 135 (Y): ----- 0.135 -0.776 0.281 2.194 ----- RESID 136 (D): -4.266 -0.056 -2.105 -1.778 0.422 -0.254 RESID 137 (Y): -0.988 -0.363 0.359 0.921 1.057 -0.925 RESID 138 (A): 0.939 -0.304 ----- 0.245 0.510 -0.374 RESID 139 (A): -1.968 -0.118 ----- -1.185 0.525 -0.219 RESID 140 (W): 0.608 0.044 -8.826 -2.010 0.268 0.038 RESID 141 (V): -1.279 0.377 0.207 -2.947 0.776 -0.198 RESID 142 (K): 4.672 -0.019 ----- 0.988 0.888 -0.226 RESID 143 (T): -2.654 0.093 ----- -2.626 3.070 0.426 DATA CS_STAT_INFO N RMS: 3.501 ppm Count: 135 Average Difference: -0.697 +/- 3.444 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 145 Average Difference: 0.121 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 3.300 ppm Count: 104 Average Difference: 0.964 +/- 3.171 ppm DATA CS_STAT_INFO CA RMS: 1.161 ppm Count: 141 Average Difference: -0.110 +/- 1.160 ppm DATA CS_STAT_INFO CB RMS: 1.325 ppm Count: 129 Average Difference: 0.077 +/- 1.328 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 135 Average Difference: 0.086 +/- 0.538 ppm ############################################################################ For conformer 35: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 174.299 4.601 RESID 2 (S): CA 57.200 57.200 58.052 -0.852 RESID 3 (S): N 121.400 121.400 119.948 1.452 RESID 3 (S): C 174.700 174.700 173.823 0.877 RESID 3 (S): CA 54.500 54.500 58.538 -4.038 RESID 3 (S): CB 63.800 63.800 62.969 0.831 RESID 3 (S): H 7.600 7.600 8.135 -0.535 RESID 4 (S): N 118.232 118.232 118.632 -0.400 RESID 4 (S): HA 4.352 4.352 4.581 -0.229 RESID 4 (S): C 175.000 175.000 175.784 -0.784 RESID 4 (S): CA 58.739 58.739 58.047 0.692 RESID 4 (S): CB 63.735 63.735 63.616 0.119 RESID 4 (S): H 8.245 8.245 7.980 0.265 RESID 5 (G): N 111.015 111.015 115.620 -4.605 RESID 5 (G): C 175.900 175.900 173.580 2.320 RESID 5 (G): CA 45.178 45.178 45.700 -0.521 RESID 5 (G): H 8.282 8.282 8.798 -0.516 RESID 6 (V): N 119.582 119.582 123.928 -4.346 RESID 6 (V): HA 4.336 4.336 4.289 0.047 RESID 6 (V): CA 61.360 61.360 61.109 0.251 RESID 6 (V): CB 33.324 33.324 32.628 0.696 RESID 6 (V): H 7.829 7.829 8.002 -0.173 RESID 7 (T): N 118.152 118.152 122.898 -4.746 RESID 7 (T): HA 4.319 4.319 4.235 0.084 RESID 7 (T): CA 61.162 61.162 63.266 -2.104 RESID 7 (T): CB 71.098 71.098 70.275 0.823 RESID 7 (T): H 8.366 8.366 8.408 -0.042 RESID 8 (A): N 124.443 124.443 130.502 -6.059 RESID 8 (A): HA 4.013 4.013 4.183 -0.170 RESID 8 (A): CA 55.321 55.321 54.737 0.584 RESID 8 (A): CB 17.954 17.954 18.595 -0.641 RESID 8 (A): H 8.796 8.796 8.870 -0.074 RESID 9 (E): N 118.606 118.606 119.252 -0.646 RESID 9 (E): HA 3.922 3.922 4.279 -0.357 RESID 9 (E): C 169.300 169.300 178.500 -9.200 RESID 9 (E): CA 60.093 60.093 59.356 0.737 RESID 9 (E): CB 28.933 28.933 29.329 -0.396 RESID 9 (E): H 8.646 8.646 8.094 0.552 RESID 10 (Q): N 121.225 121.225 119.624 1.601 RESID 10 (Q): HA 3.693 3.693 4.226 -0.533 RESID 10 (Q): C 177.800 177.800 178.753 -0.953 RESID 10 (Q): CA 58.328 58.328 58.856 -0.528 RESID 10 (Q): CB 28.672 28.672 28.433 0.239 RESID 10 (Q): H 7.685 7.685 7.473 0.212 RESID 11 (M): N 118.608 118.608 115.949 2.659 RESID 11 (M): HA 4.312 4.312 4.781 -0.469 RESID 11 (M): C 178.800 178.800 177.423 1.377 RESID 11 (M): CA 57.764 57.764 58.648 -0.884 RESID 11 (M): CB 30.911 30.911 32.719 -1.808 RESID 11 (M): H 8.346 8.346 7.952 0.394 RESID 12 (Q): N 118.886 118.886 115.630 3.256 RESID 12 (Q): HA 4.054 4.054 4.295 -0.241 RESID 12 (Q): C 178.500 178.500 177.839 0.661 RESID 12 (Q): CA 58.776 58.776 57.438 1.339 RESID 12 (Q): CB 28.168 28.168 29.385 -1.217 RESID 12 (Q): H 7.737 7.737 7.640 0.097 RESID 13 (E): N 121.503 121.503 121.643 -0.140 RESID 13 (E): HA 4.057 4.057 4.134 -0.077 RESID 13 (E): C 170.100 170.100 178.683 -8.583 RESID 13 (E): CA 59.477 59.477 58.993 0.484 RESID 13 (E): CB 29.118 29.118 29.967 -0.849 RESID 13 (E): H 7.614 7.614 7.958 -0.344 RESID 14 (F): N 119.656 119.656 119.095 0.561 RESID 14 (F): HA 5.120 5.120 4.491 0.629 RESID 14 (F): C 178.400 178.400 177.318 1.082 RESID 14 (F): CA 57.878 57.878 59.993 -2.115 RESID 14 (F): CB 37.830 37.830 38.800 -0.970 RESID 14 (F): H 8.661 8.661 8.883 -0.222 RESID 15 (K): N 121.752 121.752 119.860 1.892 RESID 15 (K): HA 4.030 4.030 1.770 2.260 RESID 15 (K): C 177.600 177.600 177.586 0.014 RESID 15 (K): CA 59.095 59.095 59.004 0.091 RESID 15 (K): CB 32.008 32.008 31.372 0.636 RESID 15 (K): H 8.620 8.620 7.422 1.198 RESID 16 (Q): N 117.648 117.648 118.196 -0.548 RESID 16 (Q): HA 4.132 4.132 4.291 -0.159 RESID 16 (Q): C 169.500 169.500 179.095 -9.595 RESID 16 (Q): CA 59.172 59.172 58.556 0.616 RESID 16 (Q): CB 28.548 28.548 28.666 -0.118 RESID 16 (Q): H 7.994 7.994 7.739 0.255 RESID 17 (S): N 115.990 115.990 116.546 -0.556 RESID 17 (S): HA 4.353 4.353 4.236 0.117 RESID 17 (S): C 175.100 175.100 176.655 -1.555 RESID 17 (S): CA 61.404 61.404 62.010 -0.606 RESID 17 (S): CB 62.851 62.851 63.292 -0.441 RESID 17 (S): H 8.238 8.238 8.070 0.168 RESID 18 (F): N 124.236 124.236 118.746 5.490 RESID 18 (F): HA 3.626 3.626 4.966 -1.340 RESID 18 (F): C 177.400 177.400 177.486 -0.086 RESID 18 (F): CA 62.408 62.408 58.160 4.248 RESID 18 (F): CB 40.164 40.164 38.112 2.052 RESID 18 (F): H 8.605 8.605 7.735 0.870 RESID 19 (D): N 116.393 116.393 120.862 -4.469 RESID 19 (D): HA 4.297 4.297 4.618 -0.321 RESID 19 (D): C 178.900 178.900 177.798 1.102 RESID 19 (D): CA 57.151 57.151 55.878 1.273 RESID 19 (D): CB 40.100 40.100 40.074 0.026 RESID 19 (D): H 8.539 8.539 8.187 0.352 RESID 20 (A): N 121.291 121.291 121.263 0.028 RESID 20 (A): HA 3.865 3.865 3.976 -0.111 RESID 20 (A): C 169.300 169.300 178.735 -9.435 RESID 20 (A): CA 54.443 54.443 54.238 0.205 RESID 20 (A): CB 17.830 17.830 18.569 -0.739 RESID 20 (A): H 7.600 7.600 8.028 -0.428 RESID 21 (F): N 114.007 114.007 115.221 -1.214 RESID 21 (F): HA 4.287 4.287 4.679 -0.392 RESID 21 (F): C 175.000 175.000 175.967 -0.967 RESID 21 (F): CA 59.469 59.469 59.279 0.190 RESID 21 (F): CB 39.508 39.508 40.410 -0.902 RESID 21 (F): H 7.308 7.308 7.867 -0.559 RESID 22 (D): N 122.514 122.514 120.596 1.918 RESID 22 (D): HA 4.402 4.402 4.823 -0.421 RESID 22 (D): C 177.500 177.500 176.923 0.577 RESID 22 (D): CA 52.146 52.146 53.834 -1.688 RESID 22 (D): CB 38.170 38.170 42.719 -4.549 RESID 22 (D): H 7.356 7.356 8.264 -0.908 RESID 23 (G): N 111.760 111.760 110.205 1.555 RESID 23 (G): C 174.300 174.300 175.437 -1.137 RESID 23 (G): CA 47.327 47.327 45.593 1.734 RESID 23 (G): H 7.578 7.578 8.734 -1.156 RESID 24 (N): N 113.459 113.459 119.807 -6.348 RESID 24 (N): HA 4.578 4.578 4.543 0.035 RESID 24 (N): C 175.100 175.100 175.313 -0.213 RESID 24 (N): CA 50.900 50.900 54.354 -3.454 RESID 24 (N): CB 36.737 36.737 39.045 -2.308 RESID 24 (N): H 7.506 7.506 8.764 -1.258 RESID 25 (H): N 115.226 115.226 114.812 0.414 RESID 25 (H): HA 4.194 4.194 4.420 -0.226 RESID 25 (H): C 174.100 174.100 174.194 -0.094 RESID 25 (H): CA 56.193 56.193 57.245 -1.052 RESID 25 (H): CB 26.312 26.312 26.853 -0.541 RESID 25 (H): H 7.567 7.567 8.896 -1.329 RESID 26 (D): N 118.449 118.449 119.518 -1.069 RESID 26 (D): HA 4.650 4.650 4.469 0.181 RESID 26 (D): CA 53.145 53.145 55.080 -1.935 RESID 26 (D): CB 40.831 40.831 41.834 -1.003 RESID 26 (D): H 8.209 8.209 7.945 0.264 RESID 27 (G): N 113.412 113.412 105.252 8.160 RESID 27 (G): C 172.600 172.600 172.239 0.361 RESID 27 (G): CA 45.746 45.746 45.031 0.716 RESID 27 (G): H 10.418 10.418 8.419 1.999 RESID 28 (I): N 117.354 117.354 114.469 2.885 RESID 28 (I): HA 4.773 4.773 4.040 0.733 RESID 28 (I): C 175.500 175.500 172.606 2.894 RESID 28 (I): CA 58.674 58.674 58.413 0.261 RESID 28 (I): CB 42.992 42.992 40.934 2.058 RESID 28 (I): H 7.656 7.656 6.790 0.866 RESID 29 (L): N 126.371 126.371 119.956 6.415 RESID 29 (L): HA 5.405 5.405 4.594 0.811 RESID 29 (L): C 176.000 176.000 174.559 1.441 RESID 29 (L): CA 52.435 52.435 53.177 -0.742 RESID 29 (L): CB 41.776 41.776 46.249 -4.473 RESID 29 (L): H 8.920 8.920 8.315 0.605 RESID 30 (D): N 125.973 125.973 121.864 4.109 RESID 30 (D): HA 4.658 4.658 5.063 -0.405 RESID 30 (D): C 174.700 174.700 176.605 -1.905 RESID 30 (D): CA 52.633 52.633 52.512 0.121 RESID 30 (D): CB 40.606 40.606 44.421 -3.815 RESID 30 (D): H 9.230 9.230 9.300 -0.070 RESID 31 (K): N 116.128 116.128 120.527 -4.399 RESID 31 (K): HA 3.583 3.583 4.101 -0.518 RESID 31 (K): C 170.100 170.100 178.807 -8.707 RESID 31 (K): CA 60.769 60.769 59.358 1.411 RESID 31 (K): CB 33.070 33.070 32.396 0.674 RESID 31 (K): H 8.140 8.140 8.558 -0.418 RESID 32 (L): N 120.781 120.781 120.240 0.541 RESID 32 (L): HA 4.126 4.126 4.096 0.030 RESID 32 (L): C 177.500 177.500 178.247 -0.747 RESID 32 (L): CA 57.668 57.668 58.227 -0.559 RESID 32 (L): CB 41.405 41.405 41.657 -0.253 RESID 32 (L): H 8.005 8.005 7.848 0.157 RESID 33 (E): N 124.356 124.356 118.217 6.139 RESID 33 (E): HA 4.113 4.113 4.144 -0.031 RESID 33 (E): CA 59.037 59.037 59.311 -0.274 RESID 33 (E): CB 31.189 31.189 28.920 2.269 RESID 33 (E): H 8.790 8.790 8.448 0.342 RESID 34 (F): N 118.327 118.327 122.044 -3.717 RESID 34 (F): HA 4.300 4.300 4.337 -0.037 RESID 34 (F): C 176.500 176.500 176.683 -0.183 RESID 34 (F): CA 59.766 59.766 59.254 0.512 RESID 34 (F): CB 36.975 36.975 39.195 -2.220 RESID 34 (F): H 9.487 9.487 8.525 0.962 RESID 35 (R): N 121.806 121.806 119.968 1.838 RESID 35 (R): HA 3.118 3.118 3.821 -0.703 RESID 35 (R): C 178.700 178.700 178.314 0.386 RESID 35 (R): CA 59.739 59.739 58.995 0.744 RESID 35 (R): CB 29.600 29.600 29.549 0.051 RESID 35 (R): H 7.099 7.099 8.084 -0.985 RESID 36 (S): N 115.789 115.789 115.578 0.211 RESID 36 (S): HA 3.957 3.957 4.274 -0.317 RESID 36 (S): CA 61.673 61.673 61.478 0.195 RESID 36 (S): CB 62.650 62.650 63.345 -0.695 RESID 36 (S): H 7.690 7.690 7.858 -0.168 RESID 37 (C): N 123.683 123.683 122.263 1.420 RESID 37 (C): HA 2.067 2.067 3.279 -1.212 RESID 37 (C): CA 61.148 61.148 63.430 -2.282 RESID 37 (C): CB 26.027 26.027 27.669 -1.642 RESID 37 (C): H 7.528 7.528 8.336 -0.808 RESID 38 (L): N 117.642 117.642 117.757 -0.115 RESID 38 (L): HA 3.701 3.701 3.880 -0.179 RESID 38 (L): C 170.300 170.300 177.870 -7.570 RESID 38 (L): CA 58.198 58.198 56.547 1.651 RESID 38 (L): CB 41.143 41.143 41.084 0.059 RESID 38 (L): H 7.901 7.901 7.746 0.155 RESID 39 (S): N 115.268 115.268 117.010 -1.742 RESID 39 (S): HA 4.118 4.118 4.391 -0.273 RESID 39 (S): C 178.300 178.300 176.733 1.567 RESID 39 (S): CA 61.488 61.488 61.779 -0.291 RESID 39 (S): CB 62.551 62.551 62.905 -0.354 RESID 39 (S): H 8.344 8.344 7.437 0.907 RESID 40 (S): N 119.842 119.842 117.470 2.372 RESID 40 (S): HA 4.253 4.253 4.637 -0.384 RESID 40 (S): C 175.800 175.800 175.809 -0.009 RESID 40 (S): CA 61.687 61.687 60.877 0.810 RESID 40 (S): CB 63.050 63.050 62.748 0.302 RESID 40 (S): H 7.900 7.900 7.957 -0.057 RESID 41 (M): N 117.799 117.799 119.443 -1.644 RESID 41 (M): HA 4.427 4.427 4.356 0.071 RESID 41 (M): C 176.200 176.200 176.224 -0.024 RESID 41 (M): CA 56.154 56.154 56.197 -0.043 RESID 41 (M): CB 34.320 34.320 33.352 0.968 RESID 41 (M): H 7.364 7.364 7.575 -0.211 RESID 42 (G): N 107.942 107.942 106.454 1.488 RESID 42 (G): C 175.100 175.100 174.036 1.064 RESID 42 (G): CA 46.107 46.107 45.246 0.861 RESID 42 (G): H 7.741 7.741 8.057 -0.316 RESID 43 (L): N 118.548 118.548 119.237 -0.689 RESID 43 (L): HA 4.192 4.192 4.671 -0.479 RESID 43 (L): C 176.200 176.200 177.559 -1.359 RESID 43 (L): CA 55.772 55.772 55.742 0.030 RESID 43 (L): CB 43.192 43.192 43.382 -0.190 RESID 43 (L): H 7.721 7.721 8.060 -0.339 RESID 44 (I): N 112.479 112.479 113.446 -0.967 RESID 44 (I): HA 4.327 4.327 4.469 -0.142 RESID 44 (I): C 174.200 174.200 175.585 -1.385 RESID 44 (I): CA 58.969 58.969 59.400 -0.431 RESID 44 (I): CB 41.218 41.218 40.395 0.823 RESID 44 (I): H 7.024 7.024 7.660 -0.636 RESID 45 (D): N 123.389 123.389 120.213 3.176 RESID 45 (D): HA 4.513 4.513 4.707 -0.194 RESID 45 (D): C 176.000 176.000 177.487 -1.487 RESID 45 (D): CA 54.284 54.284 56.078 -1.794 RESID 45 (D): CB 41.201 41.201 42.453 -1.252 RESID 45 (D): H 8.424 8.424 8.476 -0.052 RESID 46 (I): N 121.098 121.098 115.973 5.125 RESID 46 (I): HA 3.875 3.875 3.753 0.121 RESID 46 (I): C 175.500 175.500 176.192 -0.692 RESID 46 (I): CA 61.644 61.644 64.112 -2.468 RESID 46 (I): CB 38.912 38.912 36.796 2.116 RESID 46 (I): H 7.972 7.972 8.593 -0.621 RESID 47 (D): N 123.479 123.479 121.205 2.274 RESID 47 (D): HA 4.530 4.530 4.637 -0.107 RESID 47 (D): C 176.000 176.000 176.291 -0.291 RESID 47 (D): CA 53.801 53.801 55.773 -1.972 RESID 47 (D): CB 41.216 41.216 42.578 -1.362 RESID 47 (D): H 8.138 8.138 7.826 0.312 RESID 48 (F): N 122.260 122.260 121.373 0.887 RESID 48 (F): HA 4.534 4.534 4.750 -0.216 RESID 48 (F): C 176.400 176.400 174.424 1.976 RESID 48 (F): CA 58.067 58.067 56.737 1.329 RESID 48 (F): CB 39.188 39.188 39.467 -0.279 RESID 48 (F): H 8.174 8.174 7.644 0.530 RESID 49 (T): N 115.040 115.040 122.024 -6.984 RESID 49 (T): HA 4.188 4.188 4.385 -0.197 RESID 49 (T): C 175.500 175.500 174.178 1.322 RESID 49 (T): CA 62.578 62.578 61.491 1.087 RESID 49 (T): CB 69.866 69.866 69.195 0.671 RESID 49 (T): H 8.251 8.251 8.195 0.056 RESID 50 (G): N 111.084 111.084 114.480 -3.396 RESID 50 (G): CA 45.502 45.502 45.145 0.357 RESID 50 (G): H 7.848 7.848 9.396 -1.548 RESID 51 (G): N 109.185 109.185 109.710 -0.525 RESID 51 (G): CA 45.027 45.027 45.683 -0.656 RESID 51 (G): H 8.053 8.053 8.740 -0.687 RESID 52 (E): N 121.293 121.293 117.663 3.630 RESID 52 (E): HA 4.180 4.180 4.413 -0.233 RESID 52 (E): C 176.300 176.300 175.468 0.832 RESID 52 (E): CA 56.886 56.886 56.655 0.231 RESID 52 (E): CB 30.180 30.180 30.583 -0.403 RESID 52 (E): H 8.283 8.283 7.958 0.325 RESID 53 (D): N 123.950 123.950 117.324 6.626 RESID 53 (D): HA 4.619 4.619 4.628 -0.009 RESID 53 (D): C 176.200 176.200 176.511 -0.311 RESID 53 (D): CA 54.205 54.205 55.279 -1.074 RESID 53 (D): CB 41.734 41.734 41.720 0.014 RESID 53 (D): H 8.653 8.653 8.294 0.359 RESID 54 (A): N 125.053 125.053 124.305 0.748 RESID 54 (A): HA 4.090 4.090 4.067 0.023 RESID 54 (A): C 170.500 170.500 178.756 -8.256 RESID 54 (A): CA 55.025 55.025 54.661 0.364 RESID 54 (A): CB 18.681 18.681 18.607 0.074 RESID 54 (A): H 8.274 8.274 8.642 -0.368 RESID 55 (Q): N 119.004 119.004 119.409 -0.405 RESID 55 (Q): HA 4.059 4.059 3.986 0.073 RESID 55 (Q): C 178.700 178.700 177.912 0.788 RESID 55 (Q): CA 58.824 58.824 59.304 -0.480 RESID 55 (Q): CB 28.216 28.216 28.700 -0.483 RESID 55 (Q): H 8.223 8.223 8.540 -0.317 RESID 56 (Y): N 120.546 120.546 120.531 0.015 RESID 56 (Y): HA 4.151 4.151 4.225 -0.074 RESID 56 (Y): C 176.600 176.600 177.390 -0.790 RESID 56 (Y): CA 60.802 60.802 59.149 1.653 RESID 56 (Y): CB 37.560 37.560 37.908 -0.348 RESID 56 (Y): H 8.210 8.210 8.100 0.110 RESID 57 (D): N 119.988 119.988 120.300 -0.312 RESID 57 (D): HA 3.835 3.835 4.007 -0.172 RESID 57 (D): C 178.100 178.100 178.189 -0.089 RESID 57 (D): CA 58.013 58.013 58.049 -0.036 RESID 57 (D): CB 40.070 40.070 40.619 -0.549 RESID 57 (D): H 8.399 8.399 7.747 0.652 RESID 58 (A): N 120.051 120.051 122.170 -2.119 RESID 58 (A): HA 4.055 4.055 4.115 -0.060 RESID 58 (A): C 170.300 170.300 179.864 -9.564 RESID 58 (A): CA 55.069 55.069 55.523 -0.454 RESID 58 (A): CB 17.960 17.960 18.355 -0.395 RESID 58 (A): H 7.311 7.311 8.397 -1.086 RESID 59 (I): N 120.713 120.713 118.784 1.929 RESID 59 (I): HA 3.673 3.673 3.741 -0.068 RESID 59 (I): C 177.900 177.900 177.713 0.187 RESID 59 (I): CA 65.433 65.433 64.815 0.618 RESID 59 (I): CB 38.891 38.891 38.014 0.877 RESID 59 (I): H 7.491 7.491 7.314 0.177 RESID 60 (Y): N 120.054 120.054 120.505 -0.451 RESID 60 (Y): HA 3.616 3.616 4.075 -0.459 RESID 60 (Y): C 178.300 178.300 177.287 1.013 RESID 60 (Y): CA 62.789 62.789 61.889 0.901 RESID 60 (Y): CB 37.908 37.908 38.494 -0.586 RESID 60 (Y): H 8.579 8.579 9.032 -0.453 RESID 61 (N): N 118.196 118.196 117.598 0.598 RESID 61 (N): HA 4.069 4.069 4.413 -0.344 RESID 61 (N): C 177.400 177.400 176.696 0.704 RESID 61 (N): CA 56.137 56.137 56.927 -0.790 RESID 61 (N): CB 37.892 37.892 38.430 -0.538 RESID 61 (N): H 8.423 8.423 8.599 -0.176 RESID 62 (N): N 119.601 119.601 116.833 2.768 RESID 62 (N): HA 4.386 4.386 4.554 -0.168 RESID 62 (N): CA 55.792 55.792 55.097 0.695 RESID 62 (N): CB 38.785 38.785 38.858 -0.073 RESID 62 (N): H 7.842 7.842 7.433 0.409 RESID 63 (V): N 119.736 119.736 118.619 1.117 RESID 63 (V): HA 3.578 3.578 4.025 -0.447 RESID 63 (V): CA 65.435 65.435 64.680 0.755 RESID 63 (V): CB 31.940 31.940 32.781 -0.841 RESID 63 (V): H 8.236 8.236 7.826 0.410 RESID 64 (T): N 106.873 106.873 111.969 -5.096 RESID 64 (T): HA 3.741 3.741 4.592 -0.851 RESID 64 (T): C 176.700 176.700 174.215 2.485 RESID 64 (T): CA 63.553 63.553 61.128 2.425 RESID 64 (T): CB 69.964 69.964 68.870 1.094 RESID 64 (T): H 7.489 7.489 7.742 -0.253 RESID 65 (K): N 117.048 117.048 126.599 -9.551 RESID 65 (K): HA 3.834 3.834 4.366 -0.532 RESID 65 (K): C 176.900 176.900 177.507 -0.607 RESID 65 (K): CA 57.080 57.080 58.114 -1.034 RESID 65 (K): CB 30.114 30.114 32.851 -2.737 RESID 65 (K): H 7.486 7.486 8.968 -1.482 RESID 66 (G): N 105.864 105.864 106.465 -0.601 RESID 66 (G): C 175.300 175.300 173.423 1.877 RESID 66 (G): CA 45.113 45.113 44.828 0.285 RESID 66 (G): H 7.916 7.916 8.370 -0.454 RESID 67 (E): N 120.432 120.432 119.502 0.930 RESID 67 (E): HA 4.199 4.199 4.555 -0.356 RESID 67 (E): C 175.900 175.900 174.805 1.095 RESID 67 (E): CA 56.148 56.148 54.662 1.486 RESID 67 (E): CB 30.096 30.096 32.508 -2.412 RESID 67 (E): H 7.497 7.497 7.777 -0.280 RESID 68 (N): N 119.053 119.053 117.555 1.498 RESID 68 (N): HA 4.684 4.684 4.742 -0.058 RESID 68 (N): C 174.600 174.600 174.448 0.152 RESID 68 (N): CA 53.020 53.020 53.379 -0.359 RESID 68 (N): CB 37.355 37.355 40.280 -2.925 RESID 68 (N): H 8.575 8.575 8.277 0.298 RESID 69 (G): N 110.097 110.097 113.081 -2.984 RESID 69 (G): C 171.800 171.800 173.141 -1.341 RESID 69 (G): CA 43.903 43.903 44.806 -0.903 RESID 69 (G): H 7.195 7.195 8.972 -1.777 RESID 70 (V): N 121.816 121.816 119.631 2.185 RESID 70 (V): HA 3.542 3.542 4.350 -0.808 RESID 70 (V): C 175.200 175.200 174.594 0.606 RESID 70 (V): CA 62.807 62.807 60.781 2.026 RESID 70 (V): CB 32.625 32.625 30.272 2.353 RESID 70 (V): H 9.166 9.166 8.067 1.099 RESID 71 (S): N 124.469 124.469 122.699 1.770 RESID 71 (S): HA 4.719 4.719 4.502 0.217 RESID 71 (S): C 174.700 174.700 175.709 -1.009 RESID 71 (S): CA 56.645 56.645 56.210 0.435 RESID 71 (S): CB 65.072 65.072 65.951 -0.879 RESID 71 (S): H 8.748 8.748 7.594 1.154 RESID 72 (F): N 123.011 123.011 119.125 3.886 RESID 72 (F): HA 3.637 3.637 4.338 -0.701 RESID 72 (F): C 176.800 176.800 177.066 -0.266 RESID 72 (F): CA 61.722 61.722 61.190 0.532 RESID 72 (F): CB 38.009 38.009 38.917 -0.908 RESID 72 (F): H 9.167 9.167 8.536 0.631 RESID 73 (D): N 116.787 116.787 119.313 -2.526 RESID 73 (D): HA 3.941 3.941 4.527 -0.586 RESID 73 (D): C 178.900 178.900 177.780 1.120 RESID 73 (D): CA 57.564 57.564 56.782 0.782 RESID 73 (D): CB 40.400 40.400 41.249 -0.849 RESID 73 (D): H 8.256 8.256 7.912 0.344 RESID 74 (N): N 119.445 119.445 118.964 0.481 RESID 74 (N): HA 4.452 4.452 4.351 0.101 RESID 74 (N): C 177.600 177.600 177.730 -0.130 RESID 74 (N): CA 55.282 55.282 56.692 -1.410 RESID 74 (N): CB 37.071 37.071 38.520 -1.449 RESID 74 (N): H 7.566 7.566 7.807 -0.241 RESID 75 (Y): N 125.730 125.730 120.705 5.025 RESID 75 (Y): HA 3.835 3.835 4.117 -0.282 RESID 75 (Y): C 176.200 176.200 177.579 -1.379 RESID 75 (Y): CA 62.040 62.040 61.903 0.137 RESID 75 (Y): CB 38.956 38.956 38.793 0.163 RESID 75 (Y): H 8.566 8.566 8.284 0.282 RESID 76 (V): N 119.563 119.563 118.470 1.093 RESID 76 (V): HA 2.514 2.514 3.344 -0.830 RESID 76 (V): C 177.100 177.100 177.922 -0.822 RESID 76 (V): CA 66.698 66.698 66.276 0.422 RESID 76 (V): CB 31.477 31.477 31.280 0.197 RESID 76 (V): H 8.183 8.183 7.550 0.633 RESID 77 (Q): N 116.604 116.604 119.124 -2.520 RESID 77 (Q): HA 3.666 3.666 3.968 -0.302 RESID 77 (Q): C 177.700 177.700 178.069 -0.369 RESID 77 (Q): CA 58.942 58.942 59.021 -0.079 RESID 77 (Q): CB 28.026 28.026 28.744 -0.718 RESID 77 (Q): H 7.252 7.252 8.501 -1.249 RESID 78 (Y): N 119.637 119.637 119.365 0.272 RESID 78 (Y): HA 4.089 4.089 4.343 -0.254 RESID 78 (Y): C 177.300 177.300 176.959 0.341 RESID 78 (Y): CA 61.104 61.104 60.694 0.410 RESID 78 (Y): CB 38.676 38.676 38.528 0.148 RESID 78 (Y): H 7.546 7.546 7.690 -0.144 RESID 79 (M): N 117.108 117.108 118.263 -1.155 RESID 79 (M): HA 3.733 3.733 4.197 -0.464 RESID 79 (M): C 169.500 169.500 177.795 -8.295 RESID 79 (M): CA 55.881 55.881 58.480 -2.599 RESID 79 (M): CB 31.061 31.061 33.130 -2.069 RESID 79 (M): H 8.167 8.167 8.102 0.065 RESID 80 (K): N 120.568 120.568 118.461 2.107 RESID 80 (K): HA 3.958 3.958 4.134 -0.176 RESID 80 (K): C 178.100 178.100 177.796 0.304 RESID 80 (K): CA 58.844 58.844 57.924 0.920 RESID 80 (K): CB 32.027 32.027 31.752 0.275 RESID 80 (K): H 8.287 8.287 8.119 0.168 RESID 81 (E): N 119.434 119.434 118.068 1.366 RESID 81 (E): HA 3.987 3.987 4.216 -0.229 RESID 81 (E): C 178.400 178.400 177.570 0.830 RESID 81 (E): CA 58.205 58.205 58.642 -0.437 RESID 81 (E): CB 29.297 29.297 29.874 -0.577 RESID 81 (E): H 7.466 7.466 7.646 -0.180 RESID 82 (K): N 119.075 119.075 120.118 -1.043 RESID 82 (K): HA 3.944 3.944 4.174 -0.230 RESID 82 (K): CA 56.567 56.567 58.670 -2.103 RESID 82 (K): CB 31.055 31.055 31.694 -0.639 RESID 82 (K): H 7.665 7.665 8.069 -0.404 RESID 83 (N): N 118.984 118.984 114.809 4.175 RESID 83 (N): HA 4.533 4.533 4.591 -0.058 RESID 83 (N): C 177.400 177.400 175.948 1.452 RESID 83 (N): CA 54.286 54.286 54.533 -0.247 RESID 83 (N): CB 39.094 39.094 38.510 0.584 RESID 83 (N): H 7.873 7.873 8.105 -0.232 RESID 84 (D): N 121.016 121.016 119.559 1.457 RESID 84 (D): HA 4.482 4.482 4.634 -0.152 RESID 84 (D): CA 54.956 54.956 56.030 -1.074 RESID 84 (D): CB 40.994 40.994 41.436 -0.442 RESID 84 (D): H 7.934 7.934 7.800 0.134 RESID 85 (E): N 120.466 120.466 119.795 0.671 RESID 85 (E): HA 4.107 4.107 4.298 -0.191 RESID 85 (E): CA 56.722 56.722 57.403 -0.681 RESID 85 (E): CB 30.231 30.231 29.951 0.281 RESID 85 (E): H 7.866 7.866 8.468 -0.602 RESID 86 (N): N 120.117 120.117 118.793 1.324 RESID 86 (N): HA 4.752 4.752 5.056 -0.304 RESID 86 (N): CA 51.239 51.239 50.579 0.660 RESID 86 (N): CB 38.680 38.680 38.472 0.208 RESID 86 (N): H 8.025 8.025 7.724 0.301 RESID 87 (P): HA 4.358 4.358 4.481 -0.123 RESID 87 (P): CA 62.726 62.726 62.928 -0.202 RESID 87 (P): CB 31.865 31.865 32.342 -0.477 RESID 88 (S): N 117.728 117.728 117.093 0.635 RESID 88 (S): CA 56.104 56.104 56.499 -0.395 RESID 88 (S): CB 63.529 63.529 62.604 0.925 RESID 88 (S): H 8.127 8.127 8.363 -0.236 RESID 89 (P): HA 4.118 4.118 4.412 -0.294 RESID 89 (P): C 178.100 178.100 177.376 0.724 RESID 89 (P): CA 65.267 65.267 63.482 1.785 RESID 89 (P): CB 31.768 31.768 31.551 0.217 RESID 90 (E): N 118.598 118.598 120.541 -1.943 RESID 90 (E): HA 4.013 4.013 4.033 -0.020 RESID 90 (E): C 178.500 178.500 178.680 -0.180 RESID 90 (E): CA 59.204 59.204 59.714 -0.510 RESID 90 (E): CB 29.188 29.188 28.606 0.582 RESID 90 (E): H 8.457 8.457 8.804 -0.347 RESID 91 (Q): N 120.629 120.629 118.577 2.052 RESID 91 (Q): HA 4.060 4.060 4.459 -0.399 RESID 91 (Q): C 178.200 178.200 178.263 -0.063 RESID 91 (Q): CA 57.928 57.928 56.691 1.237 RESID 91 (Q): CB 28.938 28.938 27.824 1.114 RESID 91 (Q): H 7.823 7.823 7.670 0.153 RESID 92 (L): N 120.262 120.262 122.401 -2.139 RESID 92 (L): HA 3.701 3.701 3.607 0.094 RESID 92 (L): C 177.700 177.700 177.825 -0.125 RESID 92 (L): CA 57.184 57.184 57.929 -0.745 RESID 92 (L): CB 41.137 41.137 41.501 -0.364 RESID 92 (L): H 7.962 7.962 7.944 0.018 RESID 93 (N): N 117.378 117.378 116.794 0.584 RESID 93 (N): HA 4.401 4.401 4.446 -0.045 RESID 93 (N): C 177.600 177.600 177.606 -0.006 RESID 93 (N): CA 56.630 56.630 57.052 -0.422 RESID 93 (N): CB 38.732 38.732 38.433 0.299 RESID 93 (N): H 8.258 8.258 8.292 -0.034 RESID 94 (E): N 120.196 120.196 120.587 -0.391 RESID 94 (E): HA 4.032 4.032 4.202 -0.170 RESID 94 (E): C 178.800 178.800 179.343 -0.543 RESID 94 (E): CA 59.097 59.097 59.008 0.089 RESID 94 (E): CB 29.446 29.446 29.414 0.032 RESID 94 (E): H 7.732 7.732 7.791 -0.059 RESID 95 (I): N 120.690 120.690 121.594 -0.904 RESID 95 (I): HA 3.746 3.746 3.673 0.073 RESID 95 (I): C 178.500 178.500 177.882 0.618 RESID 95 (I): CA 64.361 64.361 63.569 0.792 RESID 95 (I): CB 38.351 38.351 36.741 1.610 RESID 95 (I): H 7.655 7.655 8.449 -0.794 RESID 96 (F): N 119.593 119.593 117.686 1.907 RESID 96 (F): HA 4.208 4.208 4.119 0.089 RESID 96 (F): C 177.500 177.500 177.856 -0.356 RESID 96 (F): CA 58.841 58.841 61.067 -2.226 RESID 96 (F): CB 37.592 37.592 37.540 0.052 RESID 96 (F): H 8.372 8.372 8.096 0.276 RESID 97 (S): N 113.979 113.979 114.144 -0.165 RESID 97 (S): HA 4.131 4.131 4.310 -0.179 RESID 97 (S): C 175.900 175.900 175.080 0.820 RESID 97 (S): CA 61.348 61.348 60.793 0.555 RESID 97 (S): CB 63.133 63.133 62.945 0.188 RESID 97 (S): H 8.066 8.066 7.968 0.098 RESID 98 (T): N 114.590 114.590 116.041 -1.451 RESID 98 (T): HA 4.218 4.218 4.204 0.014 RESID 98 (T): C 176.000 176.000 175.514 0.486 RESID 98 (T): CA 64.178 64.178 65.224 -1.046 RESID 98 (T): CB 69.359 69.359 69.413 -0.054 RESID 98 (T): H 7.558 7.558 7.570 -0.012 RESID 99 (I): N 119.971 119.971 120.459 -0.488 RESID 99 (I): HA 4.022 4.022 3.880 0.142 RESID 99 (I): C 176.200 176.200 176.389 -0.189 RESID 99 (I): CA 62.832 62.832 63.719 -0.887 RESID 99 (I): CB 38.723 38.723 38.336 0.388 RESID 99 (I): H 7.710 7.710 7.935 -0.225 RESID 100 (A): N 124.270 124.270 120.936 3.334 RESID 100 (A): HA 4.118 4.118 4.189 -0.071 RESID 100 (A): CA 52.661 52.661 51.508 1.153 RESID 100 (A): CB 18.923 18.923 18.882 0.041 RESID 100 (A): H 8.022 8.022 7.483 0.539 RESID 101 (A): N 121.274 121.274 121.501 -0.227 RESID 101 (A): HA 4.109 4.109 3.879 0.230 RESID 101 (A): CA 53.408 53.408 52.705 0.703 RESID 101 (A): CB 18.232 18.232 17.031 1.201 RESID 101 (A): H 7.453 7.453 7.707 -0.254 RESID 102 (G): N 108.895 108.895 111.769 -2.874 RESID 102 (G): C 174.400 174.400 174.298 0.102 RESID 102 (G): CA 45.494 45.494 44.892 0.603 RESID 102 (G): H 8.505 8.505 8.336 0.169 RESID 103 (K): N 120.273 120.273 120.154 0.119 RESID 103 (K): HA 4.492 4.492 4.809 -0.317 RESID 103 (K): C 176.400 176.400 175.776 0.624 RESID 103 (K): CA 55.928 55.928 54.560 1.367 RESID 103 (K): CB 33.927 33.927 34.252 -0.325 RESID 103 (K): H 7.840 7.840 8.051 -0.211 RESID 104 (D): N 120.706 120.706 118.544 2.162 RESID 104 (D): HA 4.499 4.499 4.617 -0.118 RESID 104 (D): C 175.300 175.300 176.214 -0.914 RESID 104 (D): CA 54.989 54.989 55.587 -0.598 RESID 104 (D): CB 41.292 41.292 42.015 -0.723 RESID 104 (D): H 8.533 8.533 8.815 -0.282 RESID 105 (S): N 111.957 111.957 115.273 -3.316 RESID 105 (S): HA 4.798 4.798 4.772 0.026 RESID 105 (S): C 174.400 174.400 172.944 1.456 RESID 105 (S): CA 57.085 57.085 57.785 -0.700 RESID 105 (S): CB 64.825 64.825 66.723 -1.898 RESID 105 (S): H 7.593 7.593 7.707 -0.114 RESID 106 (I): N 117.998 117.998 120.889 -2.891 RESID 106 (I): HA 4.881 4.881 4.577 0.304 RESID 106 (I): CA 58.828 58.828 60.844 -2.016 RESID 106 (I): CB 41.368 41.368 41.358 0.010 RESID 106 (I): H 8.603 8.603 8.592 0.011 RESID 107 (T): HA 4.861 4.861 4.923 -0.062 RESID 107 (T): CA 59.889 59.889 60.232 -0.343 RESID 107 (T): CB 72.297 72.297 71.365 0.932 RESID 108 (E): N 122.308 122.308 121.986 0.322 RESID 108 (E): HA 3.977 3.977 4.041 -0.064 RESID 108 (E): CA 60.890 60.890 60.669 0.221 RESID 108 (E): CB 29.526 29.526 29.455 0.071 RESID 108 (E): H 9.466 9.466 8.819 0.647 RESID 109 (T): N 115.054 115.054 115.052 0.002 RESID 109 (T): HA 3.996 3.996 3.973 0.023 RESID 109 (T): CA 66.447 66.447 66.105 0.342 RESID 109 (T): CB 68.440 68.440 68.374 0.066 RESID 109 (T): H 8.056 8.056 8.468 -0.412 RESID 110 (D): N 122.782 122.782 121.791 0.991 RESID 110 (D): HA 4.239 4.239 4.576 -0.337 RESID 110 (D): CA 57.660 57.660 56.601 1.059 RESID 110 (D): CB 41.009 41.009 41.117 -0.108 RESID 110 (D): H 7.724 7.724 7.902 -0.178 RESID 111 (M): N 118.815 118.815 118.824 -0.009 RESID 111 (M): HA 3.697 3.697 4.223 -0.526 RESID 111 (M): CA 60.349 60.349 58.756 1.593 RESID 111 (M): CB 34.330 34.330 33.353 0.977 RESID 111 (M): H 7.838 7.838 8.060 -0.222 RESID 112 (Q): N 119.936 119.936 118.034 1.902 RESID 112 (Q): HA 4.003 4.003 4.156 -0.153 RESID 112 (Q): CA 58.941 58.941 58.416 0.526 RESID 112 (Q): CB 28.308 28.308 27.727 0.581 RESID 112 (Q): H 8.306 8.306 8.390 -0.084 RESID 113 (K): N 122.060 122.060 119.565 2.495 RESID 113 (K): HA 3.978 3.978 4.098 -0.120 RESID 113 (K): CA 58.991 58.991 57.709 1.282 RESID 113 (K): CB 32.169 32.169 31.521 0.648 RESID 113 (K): H 8.372 8.372 7.791 0.581 RESID 114 (A): N 119.673 119.673 119.614 0.059 RESID 114 (A): HA 4.253 4.253 4.334 -0.081 RESID 114 (A): C 177.400 177.400 177.620 -0.220 RESID 114 (A): CA 52.116 52.116 51.897 0.219 RESID 114 (A): CB 19.202 19.202 18.465 0.737 RESID 114 (A): H 7.403 7.403 7.501 -0.098 RESID 115 (G): N 131.200 131.200 107.963 23.237 RESID 115 (G): C 175.300 175.300 174.462 0.838 RESID 115 (G): CA 45.484 45.484 45.480 0.004 RESID 115 (G): H 7.735 7.735 7.573 0.162 RESID 116 (M): N 118.811 118.811 119.884 -1.073 RESID 116 (M): HA 4.225 4.225 4.586 -0.361 RESID 116 (M): C 175.600 175.600 176.594 -0.994 RESID 116 (M): CA 56.950 56.950 54.464 2.486 RESID 116 (M): CB 33.851 33.851 34.229 -0.378 RESID 116 (M): H 7.489 7.489 7.665 -0.176 RESID 117 (S): N 118.393 118.393 117.681 0.712 RESID 117 (S): HA 4.374 4.374 4.395 -0.021 RESID 117 (S): C 174.800 174.800 175.457 -0.657 RESID 117 (S): CA 56.930 56.930 58.737 -1.807 RESID 117 (S): CB 65.623 65.623 63.571 2.052 RESID 117 (S): H 8.537 8.537 8.428 0.109 RESID 118 (A): N 124.185 124.185 129.756 -5.571 RESID 118 (A): HA 3.946 3.946 4.046 -0.100 RESID 118 (A): C 170.200 170.200 178.515 -8.315 RESID 118 (A): CA 55.627 55.627 54.817 0.810 RESID 118 (A): CB 17.964 17.964 18.528 -0.564 RESID 118 (A): H 8.824 8.824 8.821 0.003 RESID 119 (E): N 117.484 117.484 114.784 2.700 RESID 119 (E): HA 3.954 3.954 4.220 -0.266 RESID 119 (E): C 169.700 169.700 177.831 -8.131 RESID 119 (E): CA 60.016 60.016 58.456 1.560 RESID 119 (E): CB 28.990 28.990 28.523 0.467 RESID 119 (E): H 8.747 8.747 8.453 0.294 RESID 120 (Q): N 121.575 121.575 118.146 3.429 RESID 120 (Q): HA 3.932 3.932 4.478 -0.546 RESID 120 (Q): C 177.900 177.900 177.619 0.281 RESID 120 (Q): CA 59.022 59.022 56.280 2.742 RESID 120 (Q): CB 28.870 28.870 29.263 -0.393 RESID 120 (Q): H 7.716 7.716 7.849 -0.133 RESID 121 (I): N 120.829 120.829 120.926 -0.097 RESID 121 (I): HA 3.511 3.511 3.675 -0.164 RESID 121 (I): CA 65.948 65.948 65.814 0.134 RESID 121 (I): CB 38.026 38.026 37.706 0.320 RESID 121 (I): H 8.282 8.282 7.131 1.151 RESID 122 (E): N 119.183 119.183 118.424 0.759 RESID 122 (E): HA 3.760 3.760 4.098 -0.338 RESID 122 (E): C 178.900 178.900 178.119 0.781 RESID 122 (E): CA 59.188 59.188 58.807 0.381 RESID 122 (E): CB 28.963 28.963 29.298 -0.335 RESID 122 (E): H 8.192 8.192 8.589 -0.397 RESID 123 (Y): N 120.766 120.766 119.276 1.490 RESID 123 (Y): HA 4.010 4.010 4.497 -0.487 RESID 123 (Y): C 177.700 177.700 177.207 0.493 RESID 123 (Y): CA 61.797 61.797 60.954 0.843 RESID 123 (Y): CB 37.919 37.919 39.864 -1.945 RESID 123 (Y): H 7.637 7.637 7.943 -0.306 RESID 124 (V): N 122.269 122.269 119.087 3.182 RESID 124 (V): HA 3.139 3.139 4.114 -0.975 RESID 124 (V): C 170.900 170.900 178.639 -7.739 RESID 124 (V): CA 67.172 67.172 65.677 1.496 RESID 124 (V): CB 31.308 31.308 31.504 -0.196 RESID 124 (V): H 7.976 7.976 8.543 -0.567 RESID 125 (K): N 117.140 117.140 120.108 -2.968 RESID 125 (K): HA 3.189 3.189 4.247 -1.058 RESID 125 (K): CA 58.878 58.878 59.204 -0.326 RESID 125 (K): CB 32.179 32.179 31.855 0.324 RESID 125 (K): H 7.967 7.967 8.359 -0.392 RESID 126 (A): N 118.076 118.076 122.433 -4.357 RESID 126 (A): HA 4.174 4.174 3.997 0.177 RESID 126 (A): C 178.500 178.500 179.328 -0.828 RESID 126 (A): CA 52.910 52.910 55.484 -2.574 RESID 126 (A): CB 19.425 19.425 18.916 0.509 RESID 126 (A): H 7.386 7.386 8.175 -0.789 RESID 127 (N): N 114.608 114.608 111.439 3.169 RESID 127 (N): HA 4.647 4.647 4.836 -0.189 RESID 127 (N): C 173.900 173.900 175.262 -1.362 RESID 127 (N): CA 54.749 54.749 53.238 1.511 RESID 127 (N): CB 41.696 41.696 42.553 -0.858 RESID 127 (N): H 7.276 7.276 8.311 -1.035 RESID 128 (L): N 122.909 122.909 118.306 4.603 RESID 128 (L): HA 4.529 4.529 4.595 -0.066 RESID 128 (L): CA 53.867 53.867 55.201 -1.334 RESID 128 (L): CB 41.539 41.539 40.308 1.231 RESID 128 (L): H 7.985 7.985 8.249 -0.264 RESID 129 (P): HA 4.448 4.448 4.222 0.226 RESID 129 (P): C 177.500 177.500 174.995 2.505 RESID 129 (P): CA 62.193 62.193 64.436 -2.243 RESID 129 (P): CB 32.142 32.142 32.239 -0.097 RESID 130 (Q): N 122.257 122.257 117.697 4.560 RESID 130 (Q): HA 4.110 4.110 3.932 0.178 RESID 130 (Q): CA 56.201 56.201 55.373 0.828 RESID 130 (Q): CB 30.013 30.013 29.291 0.722 RESID 130 (Q): H 8.493 8.493 8.000 0.493 RESID 131 (K): N 125.905 125.905 124.392 1.513 RESID 131 (K): HA 4.181 4.181 4.637 -0.456 RESID 131 (K): C 176.400 176.400 176.362 0.038 RESID 131 (K): CA 56.137 56.137 55.642 0.495 RESID 131 (K): CB 35.078 35.078 35.247 -0.169 RESID 131 (K): H 8.180 8.180 8.534 -0.354 RESID 132 (G): N 123.073 123.073 109.466 13.607 RESID 132 (G): H 8.071 8.071 8.568 -0.497 RESID 133 (D): CA 54.013 54.013 54.165 -0.152 RESID 133 (D): CB 40.622 40.622 41.476 -0.854 RESID 134 (G): N 108.689 108.689 112.848 -4.159 RESID 134 (G): CA 45.194 45.194 45.933 -0.739 RESID 134 (G): H 7.729 7.729 8.192 -0.463 RESID 135 (Y): HA 4.723 4.723 4.679 0.044 RESID 135 (Y): C 175.300 175.300 174.987 0.313 RESID 135 (Y): CA 58.138 58.138 55.816 2.322 RESID 135 (Y): CB 40.943 40.943 39.744 1.199 RESID 136 (D): N 122.768 122.768 121.035 1.733 RESID 136 (D): HA 4.547 4.547 4.561 -0.014 RESID 136 (D): C 175.100 175.100 177.864 -2.764 RESID 136 (D): CA 52.882 52.882 56.024 -3.142 RESID 136 (D): CB 41.308 41.308 40.977 0.330 RESID 136 (D): H 8.737 8.737 8.825 -0.088 RESID 137 (Y): N 124.052 124.052 120.123 3.929 RESID 137 (Y): HA 4.218 4.218 4.266 -0.048 RESID 137 (Y): C 176.000 176.000 174.744 1.256 RESID 137 (Y): CA 58.786 58.786 60.242 -1.456 RESID 137 (Y): CB 38.481 38.481 38.067 0.414 RESID 137 (Y): H 7.526 7.526 8.555 -1.029 RESID 138 (A): N 124.484 124.484 119.020 5.464 RESID 138 (A): HA 3.867 3.867 4.396 -0.529 RESID 138 (A): CA 54.520 54.520 52.889 1.631 RESID 138 (A): CB 18.142 18.142 19.594 -1.452 RESID 138 (A): H 7.839 7.839 8.302 -0.463 RESID 139 (A): N 119.418 119.418 121.291 -1.873 RESID 139 (A): HA 4.070 4.070 4.053 0.017 RESID 139 (A): CA 53.304 53.304 55.563 -2.259 RESID 139 (A): CB 18.856 18.856 18.309 0.547 RESID 139 (A): H 7.632 7.632 7.899 -0.267 RESID 140 (W): N 119.411 119.411 118.505 0.906 RESID 140 (W): HA 4.443 4.443 4.434 0.009 RESID 140 (W): C 169.900 169.900 176.799 -6.899 RESID 140 (W): CA 58.403 58.403 60.947 -2.544 RESID 140 (W): CB 30.053 30.053 28.923 1.130 RESID 140 (W): H 7.618 7.618 7.789 -0.171 RESID 141 (V): N 119.003 119.003 115.278 3.725 RESID 141 (V): HA 3.788 3.788 3.243 0.545 RESID 141 (V): C 177.600 177.600 177.302 0.298 RESID 141 (V): CA 62.843 62.843 63.809 -0.966 RESID 141 (V): CB 32.438 32.438 31.553 0.885 RESID 141 (V): H 7.715 7.715 7.954 -0.239 RESID 142 (K): N 123.396 123.396 118.823 4.573 RESID 142 (K): HA 4.183 4.183 4.180 0.003 RESID 142 (K): CA 56.610 56.610 58.127 -1.517 RESID 142 (K): CB 32.952 32.952 33.639 -0.687 RESID 142 (K): H 7.655 7.655 7.857 -0.202 RESID 143 (T): N 114.838 114.838 114.066 0.772 RESID 143 (T): HA 4.262 4.262 4.442 -0.180 RESID 143 (T): CA 61.601 61.601 61.959 -0.358 RESID 143 (T): CB 69.843 69.843 70.157 -0.314 RESID 143 (T): H 7.904 7.904 8.234 -0.330 N HA C CA CB H RESID 3 (S): 1.452 ----- 0.877 -4.038 0.831 -0.535 RESID 4 (S): -0.400 -0.229 -0.784 0.692 0.119 0.265 RESID 5 (G): -4.605 ----- 2.320 -0.521 ----- -0.516 RESID 6 (V): -4.346 0.047 ----- 0.251 0.696 -0.173 RESID 7 (T): -4.746 0.084 ----- -2.104 0.823 -0.042 RESID 8 (A): -6.059 -0.170 ----- 0.584 -0.641 -0.074 RESID 9 (E): -0.646 -0.357 -9.200 0.737 -0.396 0.552 RESID 10 (Q): 1.601 -0.533 -0.953 -0.528 0.239 0.212 RESID 11 (M): 2.659 -0.469 1.377 -0.884 -1.808 0.394 RESID 12 (Q): 3.256 -0.241 0.661 1.339 -1.217 0.097 RESID 13 (E): -0.140 -0.077 -8.583 0.484 -0.849 -0.344 RESID 14 (F): 0.561 0.629 1.082 -2.115 -0.970 -0.222 RESID 15 (K): 1.892 2.260 0.014 0.091 0.636 1.198 RESID 16 (Q): -0.548 -0.159 -9.595 0.616 -0.118 0.255 RESID 17 (S): -0.556 0.117 -1.555 -0.606 -0.441 0.168 RESID 18 (F): 5.490 -1.340 -0.086 4.248 2.052 0.870 RESID 19 (D): -4.469 -0.321 1.102 1.273 0.026 0.352 RESID 20 (A): 0.028 -0.111 -9.435 0.205 -0.739 -0.428 RESID 21 (F): -1.214 -0.392 -0.967 0.190 -0.902 -0.559 RESID 22 (D): 1.918 -0.421 0.577 -1.688 -4.549 -0.908 RESID 23 (G): 1.555 ----- -1.137 1.734 ----- -1.156 RESID 24 (N): -6.348 0.035 -0.213 -3.454 -2.308 -1.258 RESID 25 (H): 0.414 -0.226 -0.094 -1.052 -0.541 -1.329 RESID 26 (D): -1.069 0.181 ----- -1.935 -1.003 0.264 RESID 27 (G): 8.160 ----- 0.361 0.716 ----- 1.999 RESID 28 (I): 2.885 0.733 2.894 0.261 2.058 0.866 RESID 29 (L): 6.415 0.811 1.441 -0.742 -4.473 0.605 RESID 30 (D): 4.109 -0.405 -1.905 0.121 -3.815 -0.070 RESID 31 (K): -4.399 -0.518 -8.707 1.411 0.674 -0.418 RESID 32 (L): 0.541 0.030 -0.747 -0.559 -0.253 0.157 RESID 33 (E): 6.139 -0.031 ----- -0.274 2.269 0.342 RESID 34 (F): -3.717 -0.037 -0.183 0.512 -2.220 0.962 RESID 35 (R): 1.838 -0.703 0.386 0.744 0.051 -0.985 RESID 36 (S): 0.211 -0.317 ----- 0.195 -0.695 -0.168 RESID 37 (C): 1.420 -1.212 ----- -2.282 -1.642 -0.808 RESID 38 (L): -0.115 -0.179 -7.570 1.651 0.059 0.155 RESID 39 (S): -1.742 -0.273 1.567 -0.291 -0.354 0.907 RESID 40 (S): 2.372 -0.384 -0.009 0.810 0.302 -0.057 RESID 41 (M): -1.644 0.071 -0.024 -0.043 0.968 -0.211 RESID 42 (G): 1.488 ----- 1.064 0.861 ----- -0.316 RESID 43 (L): -0.689 -0.479 -1.359 0.030 -0.190 -0.339 RESID 44 (I): -0.967 -0.142 -1.385 -0.431 0.823 -0.636 RESID 45 (D): 3.176 -0.194 -1.487 -1.794 -1.252 -0.052 RESID 46 (I): 5.125 0.121 -0.692 -2.468 2.116 -0.621 RESID 47 (D): 2.274 -0.107 -0.291 -1.972 -1.362 0.312 RESID 48 (F): 0.887 -0.216 1.976 1.329 -0.279 0.530 RESID 49 (T): -6.984 -0.197 1.322 1.087 0.671 0.056 RESID 50 (G): -3.396 ----- ----- 0.357 ----- -1.548 RESID 51 (G): -0.525 ----- ----- -0.656 ----- -0.687 RESID 52 (E): 3.630 -0.233 0.832 0.231 -0.403 0.325 RESID 53 (D): 6.626 -0.009 -0.311 -1.074 0.014 0.359 RESID 54 (A): 0.748 0.023 -8.256 0.364 0.074 -0.368 RESID 55 (Q): -0.405 0.073 0.788 -0.480 -0.483 -0.317 RESID 56 (Y): 0.015 -0.074 -0.790 1.653 -0.348 0.110 RESID 57 (D): -0.312 -0.172 -0.089 -0.036 -0.549 0.652 RESID 58 (A): -2.119 -0.060 -9.564 -0.454 -0.395 -1.086 RESID 59 (I): 1.929 -0.068 0.187 0.618 0.877 0.177 RESID 60 (Y): -0.451 -0.459 1.013 0.901 -0.586 -0.453 RESID 61 (N): 0.598 -0.344 0.704 -0.790 -0.538 -0.176 RESID 62 (N): 2.768 -0.168 ----- 0.695 -0.073 0.409 RESID 63 (V): 1.117 -0.447 ----- 0.755 -0.841 0.410 RESID 64 (T): -5.096 -0.851 2.485 2.425 1.094 -0.253 RESID 65 (K): -9.551 -0.532 -0.607 -1.034 -2.737 -1.482 RESID 66 (G): -0.601 ----- 1.877 0.285 ----- -0.454 RESID 67 (E): 0.930 -0.356 1.095 1.486 -2.412 -0.280 RESID 68 (N): 1.498 -0.058 0.152 -0.359 -2.925 0.298 RESID 69 (G): -2.984 ----- -1.341 -0.903 ----- -1.777 RESID 70 (V): 2.185 -0.808 0.606 2.026 2.353 1.099 RESID 71 (S): 1.770 0.217 -1.009 0.435 -0.879 1.154 RESID 72 (F): 3.886 -0.701 -0.266 0.532 -0.908 0.631 RESID 73 (D): -2.526 -0.586 1.120 0.782 -0.849 0.344 RESID 74 (N): 0.481 0.101 -0.130 -1.410 -1.449 -0.241 RESID 75 (Y): 5.025 -0.282 -1.379 0.137 0.163 0.282 RESID 76 (V): 1.093 -0.830 -0.822 0.422 0.197 0.633 RESID 77 (Q): -2.520 -0.302 -0.369 -0.079 -0.718 -1.249 RESID 78 (Y): 0.272 -0.254 0.341 0.410 0.148 -0.144 RESID 79 (M): -1.155 -0.464 -8.295 -2.599 -2.069 0.065 RESID 80 (K): 2.107 -0.176 0.304 0.920 0.275 0.168 RESID 81 (E): 1.366 -0.229 0.830 -0.437 -0.577 -0.180 RESID 82 (K): -1.043 -0.230 ----- -2.103 -0.639 -0.404 RESID 83 (N): 4.175 -0.058 1.452 -0.247 0.584 -0.232 RESID 84 (D): 1.457 -0.152 ----- -1.074 -0.442 0.134 RESID 85 (E): 0.671 -0.191 ----- -0.681 0.281 -0.602 RESID 86 (N): 1.324 -0.304 ----- 0.660 0.208 0.301 RESID 87 (P): ----- -0.123 ----- -0.202 -0.477 ----- RESID 88 (S): 0.635 ----- ----- -0.395 0.925 -0.236 RESID 89 (P): ----- -0.294 0.724 1.785 0.217 ----- RESID 90 (E): -1.943 -0.020 -0.180 -0.510 0.582 -0.347 RESID 91 (Q): 2.052 -0.399 -0.063 1.237 1.114 0.153 RESID 92 (L): -2.139 0.094 -0.125 -0.745 -0.364 0.018 RESID 93 (N): 0.584 -0.045 -0.006 -0.422 0.299 -0.034 RESID 94 (E): -0.391 -0.170 -0.543 0.089 0.032 -0.059 RESID 95 (I): -0.904 0.073 0.618 0.792 1.610 -0.794 RESID 96 (F): 1.907 0.089 -0.356 -2.226 0.052 0.276 RESID 97 (S): -0.165 -0.179 0.820 0.555 0.188 0.098 RESID 98 (T): -1.451 0.014 0.486 -1.046 -0.054 -0.012 RESID 99 (I): -0.488 0.142 -0.189 -0.887 0.388 -0.225 RESID 100 (A): 3.334 -0.071 ----- 1.153 0.041 0.539 RESID 101 (A): -0.227 0.230 ----- 0.703 1.201 -0.254 RESID 102 (G): -2.874 ----- 0.102 0.603 ----- 0.169 RESID 103 (K): 0.119 -0.317 0.624 1.367 -0.325 -0.211 RESID 104 (D): 2.162 -0.118 -0.914 -0.598 -0.723 -0.282 RESID 105 (S): -3.316 0.026 1.456 -0.700 -1.898 -0.114 RESID 106 (I): -2.891 0.304 ----- -2.016 0.010 0.011 RESID 107 (T): ----- -0.062 ----- -0.343 0.932 ----- RESID 108 (E): 0.322 -0.064 ----- 0.221 0.071 0.647 RESID 109 (T): 0.002 0.023 ----- 0.342 0.066 -0.412 RESID 110 (D): 0.991 -0.337 ----- 1.059 -0.108 -0.178 RESID 111 (M): -0.009 -0.526 ----- 1.593 0.977 -0.222 RESID 112 (Q): 1.902 -0.153 ----- 0.526 0.581 -0.084 RESID 113 (K): 2.495 -0.120 ----- 1.282 0.648 0.581 RESID 114 (A): 0.059 -0.081 -0.220 0.219 0.737 -0.098 RESID 115 (G): 23.237 ----- 0.838 0.004 ----- 0.162 RESID 116 (M): -1.073 -0.361 -0.994 2.486 -0.378 -0.176 RESID 117 (S): 0.712 -0.021 -0.657 -1.807 2.052 0.109 RESID 118 (A): -5.571 -0.100 -8.315 0.810 -0.564 0.003 RESID 119 (E): 2.700 -0.266 -8.131 1.560 0.467 0.294 RESID 120 (Q): 3.429 -0.546 0.281 2.742 -0.393 -0.133 RESID 121 (I): -0.097 -0.164 ----- 0.134 0.320 1.151 RESID 122 (E): 0.759 -0.338 0.781 0.381 -0.335 -0.397 RESID 123 (Y): 1.490 -0.487 0.493 0.843 -1.945 -0.306 RESID 124 (V): 3.182 -0.975 -7.739 1.496 -0.196 -0.567 RESID 125 (K): -2.968 -1.058 ----- -0.326 0.324 -0.392 RESID 126 (A): -4.357 0.177 -0.828 -2.574 0.509 -0.789 RESID 127 (N): 3.169 -0.189 -1.362 1.511 -0.858 -1.035 RESID 128 (L): 4.603 -0.066 ----- -1.334 1.231 -0.264 RESID 129 (P): ----- 0.226 2.505 -2.243 -0.097 ----- RESID 130 (Q): 4.560 0.178 ----- 0.828 0.722 0.493 RESID 131 (K): 1.513 -0.456 0.038 0.495 -0.169 -0.354 RESID 132 (G): 13.607 ----- ----- ----- ----- -0.497 RESID 133 (D): ----- ----- ----- -0.152 -0.854 ----- RESID 134 (G): -4.159 ----- ----- -0.739 ----- -0.463 RESID 135 (Y): ----- 0.044 0.313 2.322 1.199 ----- RESID 136 (D): 1.733 -0.014 -2.764 -3.142 0.330 -0.088 RESID 137 (Y): 3.929 -0.048 1.256 -1.456 0.414 -1.029 RESID 138 (A): 5.464 -0.529 ----- 1.631 -1.452 -0.463 RESID 139 (A): -1.873 0.017 ----- -2.259 0.547 -0.267 RESID 140 (W): 0.906 0.009 -6.899 -2.544 1.130 -0.171 RESID 141 (V): 3.725 0.545 0.298 -0.966 0.885 -0.239 RESID 142 (K): 4.573 0.003 ----- -1.517 -0.687 -0.202 RESID 143 (T): 0.772 -0.180 ----- -0.358 -0.314 -0.330 DATA CS_STAT_INFO N RMS: 3.755 ppm Count: 135 Average Difference: -0.661 +/- 3.710 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 145 Average Difference: 0.132 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 3.200 ppm Count: 104 Average Difference: 0.879 +/- 3.092 ppm DATA CS_STAT_INFO CA RMS: 1.326 ppm Count: 141 Average Difference: 0.053 +/- 1.330 ppm DATA CS_STAT_INFO CB RMS: 1.188 ppm Count: 129 Average Difference: 0.183 +/- 1.178 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 135 Average Difference: 0.090 +/- 0.581 ppm ############################################################################ For conformer 36: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 174.182 4.718 RESID 2 (S): CA 57.200 57.200 58.764 -1.564 RESID 3 (S): N 121.400 121.400 119.004 2.396 RESID 3 (S): C 174.700 174.700 174.939 -0.239 RESID 3 (S): CA 54.500 54.500 57.237 -2.737 RESID 3 (S): CB 63.800 63.800 64.703 -0.903 RESID 3 (S): H 7.600 7.600 8.275 -0.675 RESID 4 (S): N 118.232 118.232 115.026 3.206 RESID 4 (S): HA 4.352 4.352 4.333 0.019 RESID 4 (S): C 175.000 175.000 175.328 -0.328 RESID 4 (S): CA 58.739 58.739 59.104 -0.365 RESID 4 (S): CB 63.735 63.735 63.203 0.532 RESID 4 (S): H 8.245 8.245 8.521 -0.276 RESID 5 (G): N 111.015 111.015 111.855 -0.840 RESID 5 (G): C 175.900 175.900 174.120 1.780 RESID 5 (G): CA 45.178 45.178 44.608 0.571 RESID 5 (G): H 8.282 8.282 8.611 -0.329 RESID 6 (V): N 119.582 119.582 120.858 -1.276 RESID 6 (V): HA 4.336 4.336 4.260 0.076 RESID 6 (V): CA 61.360 61.360 61.891 -0.531 RESID 6 (V): CB 33.324 33.324 32.436 0.888 RESID 6 (V): H 7.829 7.829 7.445 0.384 RESID 7 (T): N 118.152 118.152 118.723 -0.571 RESID 7 (T): HA 4.319 4.319 4.651 -0.332 RESID 7 (T): CA 61.162 61.162 58.831 2.331 RESID 7 (T): CB 71.098 71.098 71.468 -0.370 RESID 7 (T): H 8.366 8.366 8.294 0.072 RESID 8 (A): N 124.443 124.443 124.555 -0.112 RESID 8 (A): HA 4.013 4.013 4.222 -0.209 RESID 8 (A): CA 55.321 55.321 55.096 0.225 RESID 8 (A): CB 17.954 17.954 18.849 -0.895 RESID 8 (A): H 8.796 8.796 8.782 0.014 RESID 9 (E): N 118.606 118.606 117.946 0.660 RESID 9 (E): HA 3.922 3.922 3.950 -0.028 RESID 9 (E): C 169.300 169.300 178.996 -9.696 RESID 9 (E): CA 60.093 60.093 59.459 0.634 RESID 9 (E): CB 28.933 28.933 28.803 0.130 RESID 9 (E): H 8.646 8.646 8.706 -0.060 RESID 10 (Q): N 121.225 121.225 118.523 2.702 RESID 10 (Q): HA 3.693 3.693 4.078 -0.385 RESID 10 (Q): C 177.800 177.800 178.240 -0.440 RESID 10 (Q): CA 58.328 58.328 59.173 -0.845 RESID 10 (Q): CB 28.672 28.672 28.401 0.271 RESID 10 (Q): H 7.685 7.685 8.350 -0.665 RESID 11 (M): N 118.608 118.608 115.581 3.027 RESID 11 (M): HA 4.312 4.312 4.758 -0.446 RESID 11 (M): C 178.800 178.800 177.700 1.100 RESID 11 (M): CA 57.764 57.764 57.801 -0.037 RESID 11 (M): CB 30.911 30.911 31.905 -0.994 RESID 11 (M): H 8.346 8.346 8.040 0.306 RESID 12 (Q): N 118.886 118.886 115.198 3.688 RESID 12 (Q): HA 4.054 4.054 4.281 -0.227 RESID 12 (Q): C 178.500 178.500 178.217 0.283 RESID 12 (Q): CA 58.776 58.776 57.194 1.582 RESID 12 (Q): CB 28.168 28.168 29.636 -1.468 RESID 12 (Q): H 7.737 7.737 7.785 -0.048 RESID 13 (E): N 121.503 121.503 120.654 0.849 RESID 13 (E): HA 4.057 4.057 4.186 -0.129 RESID 13 (E): C 170.100 170.100 178.869 -8.769 RESID 13 (E): CA 59.477 59.477 58.528 0.949 RESID 13 (E): CB 29.118 29.118 29.862 -0.744 RESID 13 (E): H 7.614 7.614 8.078 -0.464 RESID 14 (F): N 119.656 119.656 119.719 -0.063 RESID 14 (F): HA 5.120 5.120 4.557 0.563 RESID 14 (F): C 178.400 178.400 176.926 1.474 RESID 14 (F): CA 57.878 57.878 59.750 -1.872 RESID 14 (F): CB 37.830 37.830 39.017 -1.187 RESID 14 (F): H 8.661 8.661 8.859 -0.198 RESID 15 (K): N 121.752 121.752 119.364 2.388 RESID 15 (K): HA 4.030 4.030 1.754 2.276 RESID 15 (K): C 177.600 177.600 177.316 0.284 RESID 15 (K): CA 59.095 59.095 58.885 0.210 RESID 15 (K): CB 32.008 32.008 31.512 0.496 RESID 15 (K): H 8.620 8.620 7.332 1.288 RESID 16 (Q): N 117.648 117.648 117.780 -0.132 RESID 16 (Q): HA 4.132 4.132 3.804 0.328 RESID 16 (Q): C 169.500 169.500 178.652 -9.152 RESID 16 (Q): CA 59.172 59.172 58.201 0.971 RESID 16 (Q): CB 28.548 28.548 27.913 0.635 RESID 16 (Q): H 7.994 7.994 7.430 0.564 RESID 17 (S): N 115.990 115.990 116.149 -0.159 RESID 17 (S): HA 4.353 4.353 4.289 0.064 RESID 17 (S): C 175.100 175.100 176.619 -1.519 RESID 17 (S): CA 61.404 61.404 61.459 -0.055 RESID 17 (S): CB 62.851 62.851 62.986 -0.135 RESID 17 (S): H 8.238 8.238 7.977 0.261 RESID 18 (F): N 124.236 124.236 118.354 5.882 RESID 18 (F): HA 3.626 3.626 4.801 -1.175 RESID 18 (F): C 177.400 177.400 177.082 0.318 RESID 18 (F): CA 62.408 62.408 58.092 4.316 RESID 18 (F): CB 40.164 40.164 37.798 2.366 RESID 18 (F): H 8.605 8.605 7.281 1.324 RESID 19 (D): N 116.393 116.393 123.357 -6.964 RESID 19 (D): HA 4.297 4.297 4.084 0.213 RESID 19 (D): C 178.900 178.900 178.635 0.265 RESID 19 (D): CA 57.151 57.151 58.081 -0.930 RESID 19 (D): CB 40.100 40.100 40.061 0.039 RESID 19 (D): H 8.539 8.539 8.161 0.378 RESID 20 (A): N 121.291 121.291 120.560 0.731 RESID 20 (A): HA 3.865 3.865 3.962 -0.097 RESID 20 (A): C 169.300 169.300 178.752 -9.452 RESID 20 (A): CA 54.443 54.443 54.398 0.045 RESID 20 (A): CB 17.830 17.830 18.421 -0.591 RESID 20 (A): H 7.600 7.600 7.792 -0.192 RESID 21 (F): N 114.007 114.007 115.902 -1.895 RESID 21 (F): HA 4.287 4.287 4.691 -0.404 RESID 21 (F): C 175.000 175.000 176.612 -1.612 RESID 21 (F): CA 59.469 59.469 59.692 -0.223 RESID 21 (F): CB 39.508 39.508 40.450 -0.942 RESID 21 (F): H 7.308 7.308 7.778 -0.470 RESID 22 (D): N 122.514 122.514 122.141 0.373 RESID 22 (D): HA 4.402 4.402 4.812 -0.410 RESID 22 (D): C 177.500 177.500 177.341 0.159 RESID 22 (D): CA 52.146 52.146 54.577 -2.431 RESID 22 (D): CB 38.170 38.170 43.183 -5.013 RESID 22 (D): H 7.356 7.356 8.699 -1.343 RESID 23 (G): N 111.760 111.760 113.572 -1.812 RESID 23 (G): C 174.300 174.300 175.092 -0.792 RESID 23 (G): CA 47.327 47.327 46.179 1.148 RESID 23 (G): H 7.578 7.578 8.770 -1.192 RESID 24 (N): N 113.459 113.459 118.796 -5.337 RESID 24 (N): HA 4.578 4.578 4.590 -0.012 RESID 24 (N): C 175.100 175.100 174.292 0.808 RESID 24 (N): CA 50.900 50.900 52.660 -1.760 RESID 24 (N): CB 36.737 36.737 40.137 -3.400 RESID 24 (N): H 7.506 7.506 8.593 -1.087 RESID 25 (H): N 115.226 115.226 116.839 -1.613 RESID 25 (H): HA 4.194 4.194 4.482 -0.288 RESID 25 (H): C 174.100 174.100 175.107 -1.007 RESID 25 (H): CA 56.193 56.193 56.681 -0.488 RESID 25 (H): CB 26.312 26.312 26.926 -0.614 RESID 25 (H): H 7.567 7.567 9.011 -1.444 RESID 26 (D): N 118.449 118.449 121.580 -3.131 RESID 26 (D): HA 4.650 4.650 4.612 0.038 RESID 26 (D): CA 53.145 53.145 54.203 -1.058 RESID 26 (D): CB 40.831 40.831 39.230 1.601 RESID 26 (D): H 8.209 8.209 8.616 -0.407 RESID 27 (G): N 113.412 113.412 105.522 7.890 RESID 27 (G): C 172.600 172.600 172.365 0.235 RESID 27 (G): CA 45.746 45.746 45.639 0.107 RESID 27 (G): H 10.418 10.418 8.506 1.912 RESID 28 (I): N 117.354 117.354 112.097 5.257 RESID 28 (I): HA 4.773 4.773 4.600 0.173 RESID 28 (I): C 175.500 175.500 172.792 2.708 RESID 28 (I): CA 58.674 58.674 58.566 0.108 RESID 28 (I): CB 42.992 42.992 41.352 1.640 RESID 28 (I): H 7.656 7.656 7.151 0.505 RESID 29 (L): N 126.371 126.371 120.486 5.885 RESID 29 (L): HA 5.405 5.405 5.333 0.072 RESID 29 (L): C 176.000 176.000 175.035 0.965 RESID 29 (L): CA 52.435 52.435 52.726 -0.291 RESID 29 (L): CB 41.776 41.776 46.770 -4.994 RESID 29 (L): H 8.920 8.920 8.596 0.324 RESID 30 (D): N 125.973 125.973 123.388 2.585 RESID 30 (D): HA 4.658 4.658 4.772 -0.114 RESID 30 (D): C 174.700 174.700 176.589 -1.889 RESID 30 (D): CA 52.633 52.633 53.530 -0.897 RESID 30 (D): CB 40.606 40.606 43.528 -2.922 RESID 30 (D): H 9.230 9.230 8.331 0.899 RESID 31 (K): N 116.128 116.128 123.466 -7.338 RESID 31 (K): HA 3.583 3.583 4.085 -0.502 RESID 31 (K): C 170.100 170.100 178.491 -8.391 RESID 31 (K): CA 60.769 60.769 59.166 1.603 RESID 31 (K): CB 33.070 33.070 32.319 0.751 RESID 31 (K): H 8.140 8.140 8.559 -0.419 RESID 32 (L): N 120.781 120.781 117.914 2.867 RESID 32 (L): HA 4.126 4.126 4.011 0.115 RESID 32 (L): C 177.500 177.500 179.165 -1.665 RESID 32 (L): CA 57.668 57.668 57.690 -0.022 RESID 32 (L): CB 41.405 41.405 41.733 -0.328 RESID 32 (L): H 8.005 8.005 8.519 -0.514 RESID 33 (E): N 124.356 124.356 119.636 4.720 RESID 33 (E): HA 4.113 4.113 4.210 -0.097 RESID 33 (E): CA 59.037 59.037 58.067 0.970 RESID 33 (E): CB 31.189 31.189 29.313 1.876 RESID 33 (E): H 8.790 8.790 7.818 0.972 RESID 34 (F): N 118.327 118.327 121.934 -3.607 RESID 34 (F): HA 4.300 4.300 4.361 -0.061 RESID 34 (F): C 176.500 176.500 177.352 -0.852 RESID 34 (F): CA 59.766 59.766 59.818 -0.052 RESID 34 (F): CB 36.975 36.975 39.192 -2.217 RESID 34 (F): H 9.487 9.487 8.514 0.973 RESID 35 (R): N 121.806 121.806 120.084 1.722 RESID 35 (R): HA 3.118 3.118 3.816 -0.698 RESID 35 (R): C 178.700 178.700 178.360 0.340 RESID 35 (R): CA 59.739 59.739 59.200 0.539 RESID 35 (R): CB 29.600 29.600 29.539 0.061 RESID 35 (R): H 7.099 7.099 8.640 -1.541 RESID 36 (S): N 115.789 115.789 116.277 -0.488 RESID 36 (S): HA 3.957 3.957 4.121 -0.164 RESID 36 (S): CA 61.673 61.673 61.953 -0.280 RESID 36 (S): CB 62.650 62.650 62.882 -0.232 RESID 36 (S): H 7.690 7.690 8.066 -0.376 RESID 37 (C): N 123.683 123.683 120.822 2.861 RESID 37 (C): HA 2.067 2.067 3.295 -1.228 RESID 37 (C): CA 61.148 61.148 63.190 -2.042 RESID 37 (C): CB 26.027 26.027 25.765 0.262 RESID 37 (C): H 7.528 7.528 8.507 -0.979 RESID 38 (L): N 117.642 117.642 119.288 -1.646 RESID 38 (L): HA 3.701 3.701 3.727 -0.026 RESID 38 (L): C 170.300 170.300 178.577 -8.277 RESID 38 (L): CA 58.198 58.198 57.364 0.834 RESID 38 (L): CB 41.143 41.143 40.627 0.516 RESID 38 (L): H 7.901 7.901 7.723 0.178 RESID 39 (S): N 115.268 115.268 115.668 -0.400 RESID 39 (S): HA 4.118 4.118 4.330 -0.212 RESID 39 (S): C 178.300 178.300 177.292 1.008 RESID 39 (S): CA 61.488 61.488 61.646 -0.158 RESID 39 (S): CB 62.551 62.551 63.019 -0.468 RESID 39 (S): H 8.344 8.344 7.828 0.516 RESID 40 (S): N 119.842 119.842 117.900 1.942 RESID 40 (S): HA 4.253 4.253 4.344 -0.091 RESID 40 (S): C 175.800 175.800 176.139 -0.339 RESID 40 (S): CA 61.687 61.687 60.748 0.938 RESID 40 (S): CB 63.050 63.050 63.190 -0.140 RESID 40 (S): H 7.900 7.900 8.302 -0.402 RESID 41 (M): N 117.799 117.799 118.434 -0.635 RESID 41 (M): HA 4.427 4.427 4.478 -0.051 RESID 41 (M): C 176.200 176.200 176.336 -0.136 RESID 41 (M): CA 56.154 56.154 56.080 0.074 RESID 41 (M): CB 34.320 34.320 33.424 0.896 RESID 41 (M): H 7.364 7.364 7.863 -0.499 RESID 42 (G): N 107.942 107.942 106.993 0.949 RESID 42 (G): C 175.100 175.100 174.574 0.526 RESID 42 (G): CA 46.107 46.107 45.828 0.279 RESID 42 (G): H 7.741 7.741 7.820 -0.079 RESID 43 (L): N 118.548 118.548 120.263 -1.715 RESID 43 (L): HA 4.192 4.192 4.615 -0.423 RESID 43 (L): C 176.200 176.200 177.402 -1.202 RESID 43 (L): CA 55.772 55.772 56.236 -0.464 RESID 43 (L): CB 43.192 43.192 43.301 -0.109 RESID 43 (L): H 7.721 7.721 8.353 -0.632 RESID 44 (I): N 112.479 112.479 113.152 -0.673 RESID 44 (I): HA 4.327 4.327 4.488 -0.161 RESID 44 (I): C 174.200 174.200 174.107 0.093 RESID 44 (I): CA 58.969 58.969 60.142 -1.173 RESID 44 (I): CB 41.218 41.218 39.177 2.041 RESID 44 (I): H 7.024 7.024 7.570 -0.546 RESID 45 (D): N 123.389 123.389 129.162 -5.773 RESID 45 (D): HA 4.513 4.513 4.908 -0.395 RESID 45 (D): C 176.000 176.000 175.812 0.188 RESID 45 (D): CA 54.284 54.284 53.671 0.613 RESID 45 (D): CB 41.201 41.201 44.565 -3.364 RESID 45 (D): H 8.424 8.424 8.489 -0.065 RESID 46 (I): N 121.098 121.098 117.734 3.364 RESID 46 (I): HA 3.875 3.875 3.352 0.523 RESID 46 (I): C 175.500 175.500 174.668 0.832 RESID 46 (I): CA 61.644 61.644 63.447 -1.803 RESID 46 (I): CB 38.912 38.912 37.203 1.708 RESID 46 (I): H 7.972 7.972 8.580 -0.608 RESID 47 (D): N 123.479 123.479 117.353 6.126 RESID 47 (D): HA 4.530 4.530 4.357 0.173 RESID 47 (D): C 176.000 176.000 176.408 -0.408 RESID 47 (D): CA 53.801 53.801 54.222 -0.421 RESID 47 (D): CB 41.216 41.216 40.353 0.863 RESID 47 (D): H 8.138 8.138 8.036 0.102 RESID 48 (F): N 122.260 122.260 117.162 5.098 RESID 48 (F): HA 4.534 4.534 4.723 -0.189 RESID 48 (F): C 176.400 176.400 175.102 1.298 RESID 48 (F): CA 58.067 58.067 56.383 1.684 RESID 48 (F): CB 39.188 39.188 37.109 2.079 RESID 48 (F): H 8.174 8.174 7.330 0.844 RESID 49 (T): N 115.040 115.040 122.429 -7.389 RESID 49 (T): HA 4.188 4.188 4.504 -0.316 RESID 49 (T): C 175.500 175.500 175.380 0.120 RESID 49 (T): CA 62.578 62.578 62.685 -0.107 RESID 49 (T): CB 69.866 69.866 68.787 1.079 RESID 49 (T): H 8.251 8.251 9.053 -0.802 RESID 50 (G): N 111.084 111.084 118.419 -7.335 RESID 50 (G): CA 45.502 45.502 45.258 0.244 RESID 50 (G): H 7.848 7.848 8.525 -0.677 RESID 51 (G): N 109.185 109.185 110.245 -1.060 RESID 51 (G): CA 45.027 45.027 44.358 0.669 RESID 51 (G): H 8.053 8.053 7.778 0.275 RESID 52 (E): N 121.293 121.293 118.582 2.711 RESID 52 (E): HA 4.180 4.180 4.053 0.127 RESID 52 (E): C 176.300 176.300 177.782 -1.482 RESID 52 (E): CA 56.886 56.886 57.318 -0.432 RESID 52 (E): CB 30.180 30.180 29.945 0.235 RESID 52 (E): H 8.283 8.283 8.131 0.152 RESID 53 (D): N 123.950 123.950 118.948 5.002 RESID 53 (D): HA 4.619 4.619 4.646 -0.027 RESID 53 (D): C 176.200 176.200 177.103 -0.903 RESID 53 (D): CA 54.205 54.205 54.468 -0.263 RESID 53 (D): CB 41.734 41.734 40.669 1.065 RESID 53 (D): H 8.653 8.653 8.505 0.148 RESID 54 (A): N 125.053 125.053 122.534 2.519 RESID 54 (A): HA 4.090 4.090 4.400 -0.310 RESID 54 (A): C 170.500 170.500 178.809 -8.309 RESID 54 (A): CA 55.025 55.025 54.216 0.809 RESID 54 (A): CB 18.681 18.681 18.457 0.224 RESID 54 (A): H 8.274 8.274 7.778 0.496 RESID 55 (Q): N 119.004 119.004 119.510 -0.506 RESID 55 (Q): HA 4.059 4.059 4.101 -0.042 RESID 55 (Q): C 178.700 178.700 177.885 0.815 RESID 55 (Q): CA 58.824 58.824 58.782 0.042 RESID 55 (Q): CB 28.216 28.216 28.430 -0.214 RESID 55 (Q): H 8.223 8.223 7.916 0.307 RESID 56 (Y): N 120.546 120.546 121.000 -0.454 RESID 56 (Y): HA 4.151 4.151 4.277 -0.126 RESID 56 (Y): C 176.600 176.600 177.240 -0.640 RESID 56 (Y): CA 60.802 60.802 58.927 1.875 RESID 56 (Y): CB 37.560 37.560 38.289 -0.729 RESID 56 (Y): H 8.210 8.210 8.210 -0.000 RESID 57 (D): N 119.988 119.988 120.093 -0.105 RESID 57 (D): HA 3.835 3.835 4.114 -0.279 RESID 57 (D): C 178.100 178.100 178.475 -0.375 RESID 57 (D): CA 58.013 58.013 58.123 -0.110 RESID 57 (D): CB 40.070 40.070 40.407 -0.337 RESID 57 (D): H 8.399 8.399 7.787 0.612 RESID 58 (A): N 120.051 120.051 122.158 -2.107 RESID 58 (A): HA 4.055 4.055 4.132 -0.077 RESID 58 (A): C 170.300 170.300 179.608 -9.308 RESID 58 (A): CA 55.069 55.069 55.252 -0.183 RESID 58 (A): CB 17.960 17.960 18.535 -0.575 RESID 58 (A): H 7.311 7.311 8.236 -0.925 RESID 59 (I): N 120.713 120.713 119.741 0.972 RESID 59 (I): HA 3.673 3.673 3.779 -0.105 RESID 59 (I): C 177.900 177.900 177.683 0.217 RESID 59 (I): CA 65.433 65.433 65.054 0.379 RESID 59 (I): CB 38.891 38.891 38.124 0.767 RESID 59 (I): H 7.491 7.491 7.738 -0.247 RESID 60 (Y): N 120.054 120.054 120.584 -0.530 RESID 60 (Y): HA 3.616 3.616 4.226 -0.610 RESID 60 (Y): C 178.300 178.300 177.446 0.854 RESID 60 (Y): CA 62.789 62.789 61.535 1.254 RESID 60 (Y): CB 37.908 37.908 38.188 -0.280 RESID 60 (Y): H 8.579 8.579 9.082 -0.503 RESID 61 (N): N 118.196 118.196 117.651 0.545 RESID 61 (N): HA 4.069 4.069 4.247 -0.178 RESID 61 (N): C 177.400 177.400 177.989 -0.589 RESID 61 (N): CA 56.137 56.137 56.275 -0.138 RESID 61 (N): CB 37.892 37.892 38.608 -0.716 RESID 61 (N): H 8.423 8.423 8.592 -0.169 RESID 62 (N): N 119.601 119.601 117.159 2.442 RESID 62 (N): HA 4.386 4.386 4.606 -0.220 RESID 62 (N): CA 55.792 55.792 55.203 0.589 RESID 62 (N): CB 38.785 38.785 38.511 0.274 RESID 62 (N): H 7.842 7.842 7.838 0.004 RESID 63 (V): N 119.736 119.736 113.387 6.349 RESID 63 (V): HA 3.578 3.578 4.235 -0.657 RESID 63 (V): CA 65.435 65.435 64.044 1.391 RESID 63 (V): CB 31.940 31.940 31.746 0.194 RESID 63 (V): H 8.236 8.236 7.940 0.296 RESID 64 (T): N 106.873 106.873 113.161 -6.288 RESID 64 (T): HA 3.741 3.741 4.584 -0.843 RESID 64 (T): C 176.700 176.700 175.288 1.412 RESID 64 (T): CA 63.553 63.553 60.459 3.094 RESID 64 (T): CB 69.964 69.964 67.985 1.979 RESID 64 (T): H 7.489 7.489 7.641 -0.152 RESID 65 (K): N 117.048 117.048 125.800 -8.752 RESID 65 (K): HA 3.834 3.834 4.114 -0.280 RESID 65 (K): C 176.900 176.900 176.698 0.202 RESID 65 (K): CA 57.080 57.080 55.810 1.270 RESID 65 (K): CB 30.114 30.114 30.227 -0.113 RESID 65 (K): H 7.486 7.486 8.268 -0.782 RESID 66 (G): N 105.864 105.864 104.424 1.440 RESID 66 (G): C 175.300 175.300 173.424 1.876 RESID 66 (G): CA 45.113 45.113 44.773 0.340 RESID 66 (G): H 7.916 7.916 7.848 0.068 RESID 67 (E): N 120.432 120.432 119.460 0.972 RESID 67 (E): HA 4.199 4.199 4.595 -0.396 RESID 67 (E): C 175.900 175.900 174.437 1.463 RESID 67 (E): CA 56.148 56.148 54.148 2.000 RESID 67 (E): CB 30.096 30.096 32.608 -2.512 RESID 67 (E): H 7.497 7.497 7.895 -0.398 RESID 68 (N): N 119.053 119.053 118.453 0.600 RESID 68 (N): HA 4.684 4.684 4.591 0.093 RESID 68 (N): C 174.600 174.600 174.152 0.448 RESID 68 (N): CA 53.020 53.020 52.632 0.388 RESID 68 (N): CB 37.355 37.355 39.621 -2.266 RESID 68 (N): H 8.575 8.575 8.520 0.055 RESID 69 (G): N 110.097 110.097 109.809 0.288 RESID 69 (G): C 171.800 171.800 172.917 -1.117 RESID 69 (G): CA 43.903 43.903 44.639 -0.736 RESID 69 (G): H 7.195 7.195 8.138 -0.943 RESID 70 (V): N 121.816 121.816 117.387 4.429 RESID 70 (V): HA 3.542 3.542 4.452 -0.910 RESID 70 (V): C 175.200 175.200 174.639 0.561 RESID 70 (V): CA 62.807 62.807 60.464 2.343 RESID 70 (V): CB 32.625 32.625 29.717 2.908 RESID 70 (V): H 9.166 9.166 8.010 1.156 RESID 71 (S): N 124.469 124.469 122.307 2.162 RESID 71 (S): HA 4.719 4.719 4.844 -0.125 RESID 71 (S): C 174.700 174.700 176.107 -1.407 RESID 71 (S): CA 56.645 56.645 56.495 0.151 RESID 71 (S): CB 65.072 65.072 65.260 -0.188 RESID 71 (S): H 8.748 8.748 7.728 1.020 RESID 72 (F): N 123.011 123.011 116.863 6.148 RESID 72 (F): HA 3.637 3.637 4.641 -1.004 RESID 72 (F): C 176.800 176.800 176.491 0.309 RESID 72 (F): CA 61.722 61.722 59.866 1.856 RESID 72 (F): CB 38.009 38.009 38.299 -0.290 RESID 72 (F): H 9.167 9.167 8.298 0.869 RESID 73 (D): N 116.787 116.787 122.097 -5.310 RESID 73 (D): HA 3.941 3.941 4.438 -0.497 RESID 73 (D): C 178.900 178.900 177.852 1.048 RESID 73 (D): CA 57.564 57.564 56.355 1.209 RESID 73 (D): CB 40.400 40.400 41.263 -0.863 RESID 73 (D): H 8.256 8.256 7.283 0.973 RESID 74 (N): N 119.445 119.445 118.524 0.921 RESID 74 (N): HA 4.452 4.452 4.493 -0.041 RESID 74 (N): C 177.600 177.600 177.917 -0.317 RESID 74 (N): CA 55.282 55.282 55.632 -0.350 RESID 74 (N): CB 37.071 37.071 39.029 -1.958 RESID 74 (N): H 7.566 7.566 7.885 -0.319 RESID 75 (Y): N 125.730 125.730 121.985 3.745 RESID 75 (Y): HA 3.835 3.835 4.176 -0.341 RESID 75 (Y): C 176.200 176.200 177.082 -0.882 RESID 75 (Y): CA 62.040 62.040 62.259 -0.219 RESID 75 (Y): CB 38.956 38.956 38.887 0.069 RESID 75 (Y): H 8.566 8.566 8.607 -0.041 RESID 76 (V): N 119.563 119.563 119.046 0.517 RESID 76 (V): HA 2.514 2.514 3.532 -1.018 RESID 76 (V): C 177.100 177.100 177.611 -0.511 RESID 76 (V): CA 66.698 66.698 66.624 0.074 RESID 76 (V): CB 31.477 31.477 31.246 0.231 RESID 76 (V): H 8.183 8.183 7.845 0.338 RESID 77 (Q): N 116.604 116.604 119.237 -2.633 RESID 77 (Q): HA 3.666 3.666 4.043 -0.377 RESID 77 (Q): C 177.700 177.700 178.145 -0.445 RESID 77 (Q): CA 58.942 58.942 59.053 -0.112 RESID 77 (Q): CB 28.026 28.026 28.579 -0.553 RESID 77 (Q): H 7.252 7.252 8.462 -1.210 RESID 78 (Y): N 119.637 119.637 120.686 -1.049 RESID 78 (Y): HA 4.089 4.089 4.199 -0.110 RESID 78 (Y): C 177.300 177.300 177.473 -0.173 RESID 78 (Y): CA 61.104 61.104 61.422 -0.318 RESID 78 (Y): CB 38.676 38.676 38.293 0.383 RESID 78 (Y): H 7.546 7.546 7.698 -0.152 RESID 79 (M): N 117.108 117.108 118.510 -1.402 RESID 79 (M): HA 3.733 3.733 3.953 -0.220 RESID 79 (M): C 169.500 169.500 178.035 -8.535 RESID 79 (M): CA 55.881 55.881 57.570 -1.689 RESID 79 (M): CB 31.061 31.061 32.758 -1.697 RESID 79 (M): H 8.167 8.167 8.223 -0.056 RESID 80 (K): N 120.568 120.568 118.129 2.439 RESID 80 (K): HA 3.958 3.958 4.005 -0.047 RESID 80 (K): C 178.100 178.100 179.075 -0.975 RESID 80 (K): CA 58.844 58.844 59.310 -0.466 RESID 80 (K): CB 32.027 32.027 31.960 0.067 RESID 80 (K): H 8.287 8.287 8.592 -0.305 RESID 81 (E): N 119.434 119.434 119.006 0.428 RESID 81 (E): HA 3.987 3.987 4.185 -0.198 RESID 81 (E): C 178.400 178.400 177.284 1.116 RESID 81 (E): CA 58.205 58.205 57.988 0.217 RESID 81 (E): CB 29.297 29.297 28.683 0.614 RESID 81 (E): H 7.466 7.466 7.855 -0.389 RESID 82 (K): N 119.075 119.075 116.854 2.221 RESID 82 (K): HA 3.944 3.944 4.004 -0.060 RESID 82 (K): CA 56.567 56.567 57.180 -0.613 RESID 82 (K): CB 31.055 31.055 31.674 -0.619 RESID 82 (K): H 7.665 7.665 7.177 0.488 RESID 83 (N): N 118.984 118.984 119.465 -0.481 RESID 83 (N): HA 4.533 4.533 4.407 0.126 RESID 83 (N): C 177.400 177.400 176.408 0.992 RESID 83 (N): CA 54.286 54.286 55.991 -1.705 RESID 83 (N): CB 39.094 39.094 38.453 0.641 RESID 83 (N): H 7.873 7.873 8.067 -0.194 RESID 84 (D): N 121.016 121.016 119.353 1.663 RESID 84 (D): HA 4.482 4.482 4.374 0.108 RESID 84 (D): CA 54.956 54.956 56.010 -1.054 RESID 84 (D): CB 40.994 40.994 40.885 0.109 RESID 84 (D): H 7.934 7.934 7.604 0.330 RESID 85 (E): N 120.466 120.466 117.894 2.572 RESID 85 (E): HA 4.107 4.107 4.093 0.014 RESID 85 (E): CA 56.722 56.722 56.675 0.047 RESID 85 (E): CB 30.231 30.231 29.758 0.473 RESID 85 (E): H 7.866 7.866 7.383 0.483 RESID 86 (N): N 120.117 120.117 119.751 0.366 RESID 86 (N): HA 4.752 4.752 4.823 -0.071 RESID 86 (N): CA 51.239 51.239 50.833 0.406 RESID 86 (N): CB 38.680 38.680 39.015 -0.335 RESID 86 (N): H 8.025 8.025 7.541 0.484 RESID 87 (P): HA 4.358 4.358 4.595 -0.237 RESID 87 (P): CA 62.726 62.726 62.949 -0.223 RESID 87 (P): CB 31.865 31.865 32.321 -0.456 RESID 88 (S): N 117.728 117.728 121.649 -3.921 RESID 88 (S): CA 56.104 56.104 55.741 0.363 RESID 88 (S): CB 63.529 63.529 62.892 0.636 RESID 88 (S): H 8.127 8.127 8.152 -0.025 RESID 89 (P): HA 4.118 4.118 4.481 -0.363 RESID 89 (P): C 178.100 178.100 176.934 1.166 RESID 89 (P): CA 65.267 65.267 62.950 2.317 RESID 89 (P): CB 31.768 31.768 29.934 1.834 RESID 90 (E): N 118.598 118.598 120.045 -1.447 RESID 90 (E): HA 4.013 4.013 3.873 0.140 RESID 90 (E): C 178.500 178.500 178.560 -0.060 RESID 90 (E): CA 59.204 59.204 59.343 -0.139 RESID 90 (E): CB 29.188 29.188 28.688 0.500 RESID 90 (E): H 8.457 8.457 8.509 -0.052 RESID 91 (Q): N 120.629 120.629 119.888 0.741 RESID 91 (Q): HA 4.060 4.060 4.405 -0.345 RESID 91 (Q): C 178.200 178.200 178.353 -0.153 RESID 91 (Q): CA 57.928 57.928 57.923 0.005 RESID 91 (Q): CB 28.938 28.938 28.020 0.918 RESID 91 (Q): H 7.823 7.823 8.386 -0.563 RESID 92 (L): N 120.262 120.262 120.388 -0.126 RESID 92 (L): HA 3.701 3.701 3.973 -0.272 RESID 92 (L): C 177.700 177.700 178.349 -0.649 RESID 92 (L): CA 57.184 57.184 57.664 -0.480 RESID 92 (L): CB 41.137 41.137 41.687 -0.550 RESID 92 (L): H 7.962 7.962 7.988 -0.026 RESID 93 (N): N 117.378 117.378 116.670 0.708 RESID 93 (N): HA 4.401 4.401 4.385 0.016 RESID 93 (N): C 177.600 177.600 177.069 0.531 RESID 93 (N): CA 56.630 56.630 56.800 -0.170 RESID 93 (N): CB 38.732 38.732 38.571 0.161 RESID 93 (N): H 8.258 8.258 8.573 -0.315 RESID 94 (E): N 120.196 120.196 120.035 0.161 RESID 94 (E): HA 4.032 4.032 4.128 -0.096 RESID 94 (E): C 178.800 178.800 179.375 -0.575 RESID 94 (E): CA 59.097 59.097 59.344 -0.247 RESID 94 (E): CB 29.446 29.446 29.408 0.038 RESID 94 (E): H 7.732 7.732 7.868 -0.136 RESID 95 (I): N 120.690 120.690 121.876 -1.186 RESID 95 (I): HA 3.746 3.746 3.757 -0.011 RESID 95 (I): C 178.500 178.500 176.968 1.532 RESID 95 (I): CA 64.361 64.361 63.932 0.429 RESID 95 (I): CB 38.351 38.351 37.992 0.359 RESID 95 (I): H 7.655 7.655 7.697 -0.042 RESID 96 (F): N 119.593 119.593 119.194 0.399 RESID 96 (F): HA 4.208 4.208 4.054 0.154 RESID 96 (F): C 177.500 177.500 176.843 0.657 RESID 96 (F): CA 58.841 58.841 62.297 -3.456 RESID 96 (F): CB 37.592 37.592 38.956 -1.364 RESID 96 (F): H 8.372 8.372 8.555 -0.183 RESID 97 (S): N 113.979 113.979 111.611 2.368 RESID 97 (S): HA 4.131 4.131 4.379 -0.248 RESID 97 (S): C 175.900 175.900 175.006 0.894 RESID 97 (S): CA 61.348 61.348 60.801 0.547 RESID 97 (S): CB 63.133 63.133 63.324 -0.191 RESID 97 (S): H 8.066 8.066 8.017 0.049 RESID 98 (T): N 114.590 114.590 116.121 -1.531 RESID 98 (T): HA 4.218 4.218 4.231 -0.013 RESID 98 (T): C 176.000 176.000 175.184 0.816 RESID 98 (T): CA 64.178 64.178 64.673 -0.495 RESID 98 (T): CB 69.359 69.359 69.788 -0.429 RESID 98 (T): H 7.558 7.558 7.624 -0.066 RESID 99 (I): N 119.971 119.971 116.075 3.896 RESID 99 (I): HA 4.022 4.022 4.073 -0.051 RESID 99 (I): C 176.200 176.200 176.197 0.003 RESID 99 (I): CA 62.832 62.832 62.353 0.479 RESID 99 (I): CB 38.723 38.723 38.356 0.367 RESID 99 (I): H 7.710 7.710 7.736 -0.026 RESID 100 (A): N 124.270 124.270 121.920 2.350 RESID 100 (A): HA 4.118 4.118 3.742 0.376 RESID 100 (A): CA 52.661 52.661 51.414 1.247 RESID 100 (A): CB 18.923 18.923 17.613 1.310 RESID 100 (A): H 8.022 8.022 7.470 0.552 RESID 101 (A): N 121.274 121.274 121.863 -0.589 RESID 101 (A): HA 4.109 4.109 4.014 0.095 RESID 101 (A): CA 53.408 53.408 52.639 0.769 RESID 101 (A): CB 18.232 18.232 16.942 1.290 RESID 101 (A): H 7.453 7.453 7.913 -0.460 RESID 102 (G): N 108.895 108.895 111.555 -2.660 RESID 102 (G): C 174.400 174.400 174.123 0.277 RESID 102 (G): CA 45.494 45.494 45.211 0.283 RESID 102 (G): H 8.505 8.505 8.205 0.300 RESID 103 (K): N 120.273 120.273 120.414 -0.141 RESID 103 (K): HA 4.492 4.492 4.383 0.109 RESID 103 (K): C 176.400 176.400 175.609 0.791 RESID 103 (K): CA 55.928 55.928 55.026 0.902 RESID 103 (K): CB 33.927 33.927 33.266 0.661 RESID 103 (K): H 7.840 7.840 7.416 0.424 RESID 104 (D): N 120.706 120.706 122.987 -2.281 RESID 104 (D): HA 4.499 4.499 4.595 -0.096 RESID 104 (D): C 175.300 175.300 175.824 -0.524 RESID 104 (D): CA 54.989 54.989 55.899 -0.910 RESID 104 (D): CB 41.292 41.292 41.277 0.015 RESID 104 (D): H 8.533 8.533 8.743 -0.210 RESID 105 (S): N 111.957 111.957 111.398 0.559 RESID 105 (S): HA 4.798 4.798 4.734 0.064 RESID 105 (S): C 174.400 174.400 172.792 1.608 RESID 105 (S): CA 57.085 57.085 56.761 0.324 RESID 105 (S): CB 64.825 64.825 66.081 -1.256 RESID 105 (S): H 7.593 7.593 7.432 0.161 RESID 106 (I): N 117.998 117.998 123.866 -5.868 RESID 106 (I): HA 4.881 4.881 4.387 0.494 RESID 106 (I): CA 58.828 58.828 59.832 -1.004 RESID 106 (I): CB 41.368 41.368 41.285 0.083 RESID 106 (I): H 8.603 8.603 8.368 0.235 RESID 107 (T): HA 4.861 4.861 4.820 0.041 RESID 107 (T): CA 59.889 59.889 60.009 -0.120 RESID 107 (T): CB 72.297 72.297 71.234 1.063 RESID 108 (E): N 122.308 122.308 123.409 -1.101 RESID 108 (E): HA 3.977 3.977 4.073 -0.096 RESID 108 (E): CA 60.890 60.890 61.179 -0.289 RESID 108 (E): CB 29.526 29.526 29.900 -0.374 RESID 108 (E): H 9.466 9.466 9.954 -0.488 RESID 109 (T): N 115.054 115.054 112.765 2.289 RESID 109 (T): HA 3.996 3.996 4.387 -0.391 RESID 109 (T): CA 66.447 66.447 65.226 1.221 RESID 109 (T): CB 68.440 68.440 68.608 -0.168 RESID 109 (T): H 8.056 8.056 8.440 -0.384 RESID 110 (D): N 122.782 122.782 120.697 2.085 RESID 110 (D): HA 4.239 4.239 4.609 -0.370 RESID 110 (D): CA 57.660 57.660 56.218 1.442 RESID 110 (D): CB 41.009 41.009 41.310 -0.301 RESID 110 (D): H 7.724 7.724 7.781 -0.057 RESID 111 (M): N 118.815 118.815 116.799 2.016 RESID 111 (M): HA 3.697 3.697 4.460 -0.763 RESID 111 (M): CA 60.349 60.349 57.679 2.670 RESID 111 (M): CB 34.330 34.330 33.987 0.343 RESID 111 (M): H 7.838 7.838 7.729 0.109 RESID 112 (Q): N 119.936 119.936 119.888 0.048 RESID 112 (Q): HA 4.003 4.003 4.118 -0.115 RESID 112 (Q): CA 58.941 58.941 58.631 0.310 RESID 112 (Q): CB 28.308 28.308 28.239 0.069 RESID 112 (Q): H 8.306 8.306 8.829 -0.523 RESID 113 (K): N 122.060 122.060 120.225 1.835 RESID 113 (K): HA 3.978 3.978 4.014 -0.036 RESID 113 (K): CA 58.991 58.991 58.312 0.679 RESID 113 (K): CB 32.169 32.169 31.996 0.173 RESID 113 (K): H 8.372 8.372 8.315 0.057 RESID 114 (A): N 119.673 119.673 118.643 1.030 RESID 114 (A): HA 4.253 4.253 4.223 0.030 RESID 114 (A): C 177.400 177.400 178.203 -0.803 RESID 114 (A): CA 52.116 52.116 52.043 0.073 RESID 114 (A): CB 19.202 19.202 18.633 0.569 RESID 114 (A): H 7.403 7.403 7.637 -0.234 RESID 115 (G): N 131.200 131.200 107.794 23.406 RESID 115 (G): C 175.300 175.300 174.458 0.842 RESID 115 (G): CA 45.484 45.484 45.543 -0.059 RESID 115 (G): H 7.735 7.735 7.703 0.032 RESID 116 (M): N 118.811 118.811 118.823 -0.012 RESID 116 (M): HA 4.225 4.225 4.589 -0.364 RESID 116 (M): C 175.600 175.600 176.479 -0.879 RESID 116 (M): CA 56.950 56.950 53.783 3.167 RESID 116 (M): CB 33.851 33.851 32.567 1.284 RESID 116 (M): H 7.489 7.489 7.535 -0.046 RESID 117 (S): N 118.393 118.393 118.008 0.385 RESID 117 (S): HA 4.374 4.374 4.455 -0.081 RESID 117 (S): C 174.800 174.800 175.901 -1.101 RESID 117 (S): CA 56.930 56.930 57.744 -0.814 RESID 117 (S): CB 65.623 65.623 64.835 0.788 RESID 117 (S): H 8.537 8.537 8.715 -0.178 RESID 118 (A): N 124.185 124.185 128.928 -4.743 RESID 118 (A): HA 3.946 3.946 4.082 -0.136 RESID 118 (A): C 170.200 170.200 179.730 -9.530 RESID 118 (A): CA 55.627 55.627 55.160 0.467 RESID 118 (A): CB 17.964 17.964 18.871 -0.907 RESID 118 (A): H 8.824 8.824 8.772 0.052 RESID 119 (E): N 117.484 117.484 116.887 0.597 RESID 119 (E): HA 3.954 3.954 4.171 -0.217 RESID 119 (E): C 169.700 169.700 177.644 -7.944 RESID 119 (E): CA 60.016 60.016 58.212 1.804 RESID 119 (E): CB 28.990 28.990 28.447 0.543 RESID 119 (E): H 8.747 8.747 8.910 -0.163 RESID 120 (Q): N 121.575 121.575 117.379 4.196 RESID 120 (Q): HA 3.932 3.932 4.398 -0.466 RESID 120 (Q): C 177.900 177.900 177.571 0.329 RESID 120 (Q): CA 59.022 59.022 56.678 2.345 RESID 120 (Q): CB 28.870 28.870 29.637 -0.767 RESID 120 (Q): H 7.716 7.716 7.696 0.020 RESID 121 (I): N 120.829 120.829 119.513 1.316 RESID 121 (I): HA 3.511 3.511 3.509 0.002 RESID 121 (I): CA 65.948 65.948 64.956 0.992 RESID 121 (I): CB 38.026 38.026 36.690 1.336 RESID 121 (I): H 8.282 8.282 7.892 0.390 RESID 122 (E): N 119.183 119.183 120.118 -0.935 RESID 122 (E): HA 3.760 3.760 3.692 0.068 RESID 122 (E): C 178.900 178.900 178.446 0.454 RESID 122 (E): CA 59.188 59.188 59.070 0.118 RESID 122 (E): CB 28.963 28.963 28.766 0.197 RESID 122 (E): H 8.192 8.192 8.122 0.070 RESID 123 (Y): N 120.766 120.766 118.039 2.727 RESID 123 (Y): HA 4.010 4.010 4.568 -0.558 RESID 123 (Y): C 177.700 177.700 177.806 -0.106 RESID 123 (Y): CA 61.797 61.797 57.495 4.303 RESID 123 (Y): CB 37.919 37.919 38.514 -0.595 RESID 123 (Y): H 7.637 7.637 7.777 -0.140 RESID 124 (V): N 122.269 122.269 118.288 3.981 RESID 124 (V): HA 3.139 3.139 3.738 -0.599 RESID 124 (V): C 170.900 170.900 176.313 -5.413 RESID 124 (V): CA 67.172 67.172 65.104 2.068 RESID 124 (V): CB 31.308 31.308 31.709 -0.401 RESID 124 (V): H 7.976 7.976 8.554 -0.578 RESID 125 (K): N 117.140 117.140 121.452 -4.312 RESID 125 (K): HA 3.189 3.189 4.097 -0.908 RESID 125 (K): CA 58.878 58.878 57.931 0.947 RESID 125 (K): CB 32.179 32.179 32.191 -0.012 RESID 125 (K): H 7.967 7.967 8.521 -0.554 RESID 126 (A): N 118.076 118.076 118.062 0.014 RESID 126 (A): HA 4.174 4.174 4.160 0.014 RESID 126 (A): C 178.500 178.500 177.019 1.481 RESID 126 (A): CA 52.910 52.910 52.168 0.742 RESID 126 (A): CB 19.425 19.425 19.114 0.311 RESID 126 (A): H 7.386 7.386 6.949 0.437 RESID 127 (N): N 114.608 114.608 115.982 -1.374 RESID 127 (N): HA 4.647 4.647 4.801 -0.154 RESID 127 (N): C 173.900 173.900 174.593 -0.693 RESID 127 (N): CA 54.749 54.749 52.836 1.913 RESID 127 (N): CB 41.696 41.696 40.232 1.464 RESID 127 (N): H 7.276 7.276 8.349 -1.073 RESID 128 (L): N 122.909 122.909 120.621 2.288 RESID 128 (L): HA 4.529 4.529 4.114 0.415 RESID 128 (L): CA 53.867 53.867 54.750 -0.883 RESID 128 (L): CB 41.539 41.539 41.551 -0.012 RESID 128 (L): H 7.985 7.985 8.438 -0.453 RESID 129 (P): HA 4.448 4.448 4.434 0.014 RESID 129 (P): C 177.500 177.500 175.998 1.502 RESID 129 (P): CA 62.193 62.193 63.137 -0.944 RESID 129 (P): CB 32.142 32.142 31.989 0.153 RESID 130 (Q): N 122.257 122.257 124.656 -2.399 RESID 130 (Q): HA 4.110 4.110 4.282 -0.172 RESID 130 (Q): CA 56.201 56.201 56.691 -0.490 RESID 130 (Q): CB 30.013 30.013 29.262 0.752 RESID 130 (Q): H 8.493 8.493 8.621 -0.128 RESID 131 (K): N 125.905 125.905 128.293 -2.388 RESID 131 (K): HA 4.181 4.181 4.440 -0.259 RESID 131 (K): C 176.400 176.400 175.866 0.534 RESID 131 (K): CA 56.137 56.137 55.396 0.741 RESID 131 (K): CB 35.078 35.078 32.638 2.440 RESID 131 (K): H 8.180 8.180 8.587 -0.407 RESID 132 (G): N 123.073 123.073 113.196 9.877 RESID 132 (G): H 8.071 8.071 8.472 -0.401 RESID 133 (D): CA 54.013 54.013 52.752 1.261 RESID 133 (D): CB 40.622 40.622 41.751 -1.129 RESID 134 (G): N 108.689 108.689 109.812 -1.123 RESID 134 (G): CA 45.194 45.194 44.677 0.517 RESID 134 (G): H 7.729 7.729 7.961 -0.232 RESID 135 (Y): HA 4.723 4.723 4.254 0.469 RESID 135 (Y): C 175.300 175.300 175.937 -0.637 RESID 135 (Y): CA 58.138 58.138 58.693 -0.555 RESID 135 (Y): CB 40.943 40.943 38.192 2.751 RESID 136 (D): N 122.768 122.768 125.578 -2.810 RESID 136 (D): HA 4.547 4.547 4.514 0.033 RESID 136 (D): C 175.100 175.100 176.357 -1.257 RESID 136 (D): CA 52.882 52.882 54.546 -1.664 RESID 136 (D): CB 41.308 41.308 40.671 0.637 RESID 136 (D): H 8.737 8.737 8.467 0.270 RESID 137 (Y): N 124.052 124.052 127.885 -3.833 RESID 137 (Y): HA 4.218 4.218 4.204 0.014 RESID 137 (Y): C 176.000 176.000 175.434 0.566 RESID 137 (Y): CA 58.786 58.786 59.671 -0.885 RESID 137 (Y): CB 38.481 38.481 38.362 0.119 RESID 137 (Y): H 7.526 7.526 8.321 -0.795 RESID 138 (A): N 124.484 124.484 122.315 2.169 RESID 138 (A): HA 3.867 3.867 4.156 -0.289 RESID 138 (A): CA 54.520 54.520 54.143 0.377 RESID 138 (A): CB 18.142 18.142 17.779 0.363 RESID 138 (A): H 7.839 7.839 7.726 0.113 RESID 139 (A): N 119.418 119.418 121.173 -1.755 RESID 139 (A): HA 4.070 4.070 4.123 -0.053 RESID 139 (A): CA 53.304 53.304 54.648 -1.343 RESID 139 (A): CB 18.856 18.856 18.142 0.715 RESID 139 (A): H 7.632 7.632 7.901 -0.269 RESID 140 (W): N 119.411 119.411 118.129 1.282 RESID 140 (W): HA 4.443 4.443 4.331 0.112 RESID 140 (W): C 169.900 169.900 177.541 -7.641 RESID 140 (W): CA 58.403 58.403 60.360 -1.957 RESID 140 (W): CB 30.053 30.053 29.574 0.479 RESID 140 (W): H 7.618 7.618 7.548 0.070 RESID 141 (V): N 119.003 119.003 119.283 -0.280 RESID 141 (V): HA 3.788 3.788 3.462 0.326 RESID 141 (V): C 177.600 177.600 177.095 0.505 RESID 141 (V): CA 62.843 62.843 63.888 -1.044 RESID 141 (V): CB 32.438 32.438 32.043 0.395 RESID 141 (V): H 7.715 7.715 7.489 0.226 RESID 142 (K): N 123.396 123.396 120.183 3.213 RESID 142 (K): HA 4.183 4.183 4.291 -0.108 RESID 142 (K): CA 56.610 56.610 55.847 0.763 RESID 142 (K): CB 32.952 32.952 31.356 1.596 RESID 142 (K): H 7.655 7.655 7.967 -0.312 RESID 143 (T): N 114.838 114.838 111.377 3.461 RESID 143 (T): HA 4.262 4.262 4.043 0.219 RESID 143 (T): CA 61.601 61.601 64.108 -2.507 RESID 143 (T): CB 69.843 69.843 68.767 1.075 RESID 143 (T): H 7.904 7.904 7.604 0.300 N HA C CA CB H RESID 3 (S): 2.396 ----- -0.239 -2.737 -0.903 -0.675 RESID 4 (S): 3.206 0.019 -0.328 -0.365 0.532 -0.276 RESID 5 (G): -0.840 ----- 1.780 0.571 ----- -0.329 RESID 6 (V): -1.276 0.076 ----- -0.531 0.888 0.384 RESID 7 (T): -0.571 -0.332 ----- 2.331 -0.370 0.072 RESID 8 (A): -0.112 -0.209 ----- 0.225 -0.895 0.014 RESID 9 (E): 0.660 -0.028 -9.696 0.634 0.130 -0.060 RESID 10 (Q): 2.702 -0.385 -0.440 -0.845 0.271 -0.665 RESID 11 (M): 3.027 -0.446 1.100 -0.037 -0.994 0.306 RESID 12 (Q): 3.688 -0.227 0.283 1.582 -1.468 -0.048 RESID 13 (E): 0.849 -0.129 -8.769 0.949 -0.744 -0.464 RESID 14 (F): -0.063 0.563 1.474 -1.872 -1.187 -0.198 RESID 15 (K): 2.388 2.276 0.284 0.210 0.496 1.288 RESID 16 (Q): -0.132 0.328 -9.152 0.971 0.635 0.564 RESID 17 (S): -0.159 0.064 -1.519 -0.055 -0.135 0.261 RESID 18 (F): 5.882 -1.175 0.318 4.316 2.366 1.324 RESID 19 (D): -6.964 0.213 0.265 -0.930 0.039 0.378 RESID 20 (A): 0.731 -0.097 -9.452 0.045 -0.591 -0.192 RESID 21 (F): -1.895 -0.404 -1.612 -0.223 -0.942 -0.470 RESID 22 (D): 0.373 -0.410 0.159 -2.431 -5.013 -1.343 RESID 23 (G): -1.812 ----- -0.792 1.148 ----- -1.192 RESID 24 (N): -5.337 -0.012 0.808 -1.760 -3.400 -1.087 RESID 25 (H): -1.613 -0.288 -1.007 -0.488 -0.614 -1.444 RESID 26 (D): -3.131 0.038 ----- -1.058 1.601 -0.407 RESID 27 (G): 7.890 ----- 0.235 0.107 ----- 1.912 RESID 28 (I): 5.257 0.173 2.708 0.108 1.640 0.505 RESID 29 (L): 5.885 0.072 0.965 -0.291 -4.994 0.324 RESID 30 (D): 2.585 -0.114 -1.889 -0.897 -2.922 0.899 RESID 31 (K): -7.338 -0.502 -8.391 1.603 0.751 -0.419 RESID 32 (L): 2.867 0.115 -1.665 -0.022 -0.328 -0.514 RESID 33 (E): 4.720 -0.097 ----- 0.970 1.876 0.972 RESID 34 (F): -3.607 -0.061 -0.852 -0.052 -2.217 0.973 RESID 35 (R): 1.722 -0.698 0.340 0.539 0.061 -1.541 RESID 36 (S): -0.488 -0.164 ----- -0.280 -0.232 -0.376 RESID 37 (C): 2.861 -1.228 ----- -2.042 0.262 -0.979 RESID 38 (L): -1.646 -0.026 -8.277 0.834 0.516 0.178 RESID 39 (S): -0.400 -0.212 1.008 -0.158 -0.468 0.516 RESID 40 (S): 1.942 -0.091 -0.339 0.938 -0.140 -0.402 RESID 41 (M): -0.635 -0.051 -0.136 0.074 0.896 -0.499 RESID 42 (G): 0.949 ----- 0.526 0.279 ----- -0.079 RESID 43 (L): -1.715 -0.423 -1.202 -0.464 -0.109 -0.632 RESID 44 (I): -0.673 -0.161 0.093 -1.173 2.041 -0.546 RESID 45 (D): -5.773 -0.395 0.188 0.613 -3.364 -0.065 RESID 46 (I): 3.364 0.523 0.832 -1.803 1.708 -0.608 RESID 47 (D): 6.126 0.173 -0.408 -0.421 0.863 0.102 RESID 48 (F): 5.098 -0.189 1.298 1.684 2.079 0.844 RESID 49 (T): -7.389 -0.316 0.120 -0.107 1.079 -0.802 RESID 50 (G): -7.335 ----- ----- 0.244 ----- -0.677 RESID 51 (G): -1.060 ----- ----- 0.669 ----- 0.275 RESID 52 (E): 2.711 0.127 -1.482 -0.432 0.235 0.152 RESID 53 (D): 5.002 -0.027 -0.903 -0.263 1.065 0.148 RESID 54 (A): 2.519 -0.310 -8.309 0.809 0.224 0.496 RESID 55 (Q): -0.506 -0.042 0.815 0.042 -0.214 0.307 RESID 56 (Y): -0.454 -0.126 -0.640 1.875 -0.729 -0.000 RESID 57 (D): -0.105 -0.279 -0.375 -0.110 -0.337 0.612 RESID 58 (A): -2.107 -0.077 -9.308 -0.183 -0.575 -0.925 RESID 59 (I): 0.972 -0.105 0.217 0.379 0.767 -0.247 RESID 60 (Y): -0.530 -0.610 0.854 1.254 -0.280 -0.503 RESID 61 (N): 0.545 -0.178 -0.589 -0.138 -0.716 -0.169 RESID 62 (N): 2.442 -0.220 ----- 0.589 0.274 0.004 RESID 63 (V): 6.349 -0.657 ----- 1.391 0.194 0.296 RESID 64 (T): -6.288 -0.843 1.412 3.094 1.979 -0.152 RESID 65 (K): -8.752 -0.280 0.202 1.270 -0.113 -0.782 RESID 66 (G): 1.440 ----- 1.876 0.340 ----- 0.068 RESID 67 (E): 0.972 -0.396 1.463 2.000 -2.512 -0.398 RESID 68 (N): 0.600 0.093 0.448 0.388 -2.266 0.055 RESID 69 (G): 0.288 ----- -1.117 -0.736 ----- -0.943 RESID 70 (V): 4.429 -0.910 0.561 2.343 2.908 1.156 RESID 71 (S): 2.162 -0.125 -1.407 0.151 -0.188 1.020 RESID 72 (F): 6.148 -1.004 0.309 1.856 -0.290 0.869 RESID 73 (D): -5.310 -0.497 1.048 1.209 -0.863 0.973 RESID 74 (N): 0.921 -0.041 -0.317 -0.350 -1.958 -0.319 RESID 75 (Y): 3.745 -0.341 -0.882 -0.219 0.069 -0.041 RESID 76 (V): 0.517 -1.018 -0.511 0.074 0.231 0.338 RESID 77 (Q): -2.633 -0.377 -0.445 -0.112 -0.553 -1.210 RESID 78 (Y): -1.049 -0.110 -0.173 -0.318 0.383 -0.152 RESID 79 (M): -1.402 -0.220 -8.535 -1.689 -1.697 -0.056 RESID 80 (K): 2.439 -0.047 -0.975 -0.466 0.067 -0.305 RESID 81 (E): 0.428 -0.198 1.116 0.217 0.614 -0.389 RESID 82 (K): 2.221 -0.060 ----- -0.613 -0.619 0.488 RESID 83 (N): -0.481 0.126 0.992 -1.705 0.641 -0.194 RESID 84 (D): 1.663 0.108 ----- -1.054 0.109 0.330 RESID 85 (E): 2.572 0.014 ----- 0.047 0.473 0.483 RESID 86 (N): 0.366 -0.071 ----- 0.406 -0.335 0.484 RESID 87 (P): ----- -0.237 ----- -0.223 -0.456 ----- RESID 88 (S): -3.921 ----- ----- 0.363 0.636 -0.025 RESID 89 (P): ----- -0.363 1.166 2.317 1.834 ----- RESID 90 (E): -1.447 0.140 -0.060 -0.139 0.500 -0.052 RESID 91 (Q): 0.741 -0.345 -0.153 0.005 0.918 -0.563 RESID 92 (L): -0.126 -0.272 -0.649 -0.480 -0.550 -0.026 RESID 93 (N): 0.708 0.016 0.531 -0.170 0.161 -0.315 RESID 94 (E): 0.161 -0.096 -0.575 -0.247 0.038 -0.136 RESID 95 (I): -1.186 -0.011 1.532 0.429 0.359 -0.042 RESID 96 (F): 0.399 0.154 0.657 -3.456 -1.364 -0.183 RESID 97 (S): 2.368 -0.248 0.894 0.547 -0.191 0.049 RESID 98 (T): -1.531 -0.013 0.816 -0.495 -0.429 -0.066 RESID 99 (I): 3.896 -0.051 0.003 0.479 0.367 -0.026 RESID 100 (A): 2.350 0.376 ----- 1.247 1.310 0.552 RESID 101 (A): -0.589 0.095 ----- 0.769 1.290 -0.460 RESID 102 (G): -2.660 ----- 0.277 0.283 ----- 0.300 RESID 103 (K): -0.141 0.109 0.791 0.902 0.661 0.424 RESID 104 (D): -2.281 -0.096 -0.524 -0.910 0.015 -0.210 RESID 105 (S): 0.559 0.064 1.608 0.324 -1.256 0.161 RESID 106 (I): -5.868 0.494 ----- -1.004 0.083 0.235 RESID 107 (T): ----- 0.041 ----- -0.120 1.063 ----- RESID 108 (E): -1.101 -0.096 ----- -0.289 -0.374 -0.488 RESID 109 (T): 2.289 -0.391 ----- 1.221 -0.168 -0.384 RESID 110 (D): 2.085 -0.370 ----- 1.442 -0.301 -0.057 RESID 111 (M): 2.016 -0.763 ----- 2.670 0.343 0.109 RESID 112 (Q): 0.048 -0.115 ----- 0.310 0.069 -0.523 RESID 113 (K): 1.835 -0.036 ----- 0.679 0.173 0.057 RESID 114 (A): 1.030 0.030 -0.803 0.073 0.569 -0.234 RESID 115 (G): 23.406 ----- 0.842 -0.059 ----- 0.032 RESID 116 (M): -0.012 -0.364 -0.879 3.167 1.284 -0.046 RESID 117 (S): 0.385 -0.081 -1.101 -0.814 0.788 -0.178 RESID 118 (A): -4.743 -0.136 -9.530 0.467 -0.907 0.052 RESID 119 (E): 0.597 -0.217 -7.944 1.804 0.543 -0.163 RESID 120 (Q): 4.196 -0.466 0.329 2.345 -0.767 0.020 RESID 121 (I): 1.316 0.002 ----- 0.992 1.336 0.390 RESID 122 (E): -0.935 0.068 0.454 0.118 0.197 0.070 RESID 123 (Y): 2.727 -0.558 -0.106 4.303 -0.595 -0.140 RESID 124 (V): 3.981 -0.599 -5.413 2.068 -0.401 -0.578 RESID 125 (K): -4.312 -0.908 ----- 0.947 -0.012 -0.554 RESID 126 (A): 0.014 0.014 1.481 0.742 0.311 0.437 RESID 127 (N): -1.374 -0.154 -0.693 1.913 1.464 -1.073 RESID 128 (L): 2.288 0.415 ----- -0.883 -0.012 -0.453 RESID 129 (P): ----- 0.014 1.502 -0.944 0.153 ----- RESID 130 (Q): -2.399 -0.172 ----- -0.490 0.752 -0.128 RESID 131 (K): -2.388 -0.259 0.534 0.741 2.440 -0.407 RESID 132 (G): 9.877 ----- ----- ----- ----- -0.401 RESID 133 (D): ----- ----- ----- 1.261 -1.129 ----- RESID 134 (G): -1.123 ----- ----- 0.517 ----- -0.232 RESID 135 (Y): ----- 0.469 -0.637 -0.555 2.751 ----- RESID 136 (D): -2.810 0.033 -1.257 -1.664 0.637 0.270 RESID 137 (Y): -3.833 0.014 0.566 -0.885 0.119 -0.795 RESID 138 (A): 2.169 -0.289 ----- 0.377 0.363 0.113 RESID 139 (A): -1.755 -0.053 ----- -1.343 0.715 -0.269 RESID 140 (W): 1.282 0.112 -7.641 -1.957 0.479 0.070 RESID 141 (V): -0.280 0.326 0.505 -1.044 0.395 0.226 RESID 142 (K): 3.213 -0.108 ----- 0.763 1.596 -0.312 RESID 143 (T): 3.461 0.219 ----- -2.507 1.075 0.300 DATA CS_STAT_INFO N RMS: 3.775 ppm Count: 135 Average Difference: -0.516 +/- 3.753 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 145 Average Difference: 0.104 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 3.185 ppm Count: 104 Average Difference: 0.911 +/- 3.067 ppm DATA CS_STAT_INFO CA RMS: 1.261 ppm Count: 141 Average Difference: -0.186 +/- 1.252 ppm DATA CS_STAT_INFO CB RMS: 1.269 ppm Count: 129 Average Difference: -0.028 +/- 1.273 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 135 Average Difference: 0.067 +/- 0.565 ppm ############################################################################ For conformer 37: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 174.852 4.048 RESID 2 (S): CA 57.200 57.200 58.547 -1.347 RESID 3 (S): N 121.400 121.400 121.038 0.362 RESID 3 (S): C 174.700 174.700 173.961 0.739 RESID 3 (S): CA 54.500 54.500 58.276 -3.776 RESID 3 (S): CB 63.800 63.800 63.600 0.200 RESID 3 (S): H 7.600 7.600 8.631 -1.031 RESID 4 (S): N 118.232 118.232 120.382 -2.150 RESID 4 (S): HA 4.352 4.352 4.565 -0.213 RESID 4 (S): C 175.000 175.000 175.307 -0.307 RESID 4 (S): CA 58.739 58.739 58.153 0.586 RESID 4 (S): CB 63.735 63.735 64.173 -0.438 RESID 4 (S): H 8.245 8.245 8.490 -0.245 RESID 5 (G): N 111.015 111.015 113.135 -2.120 RESID 5 (G): C 175.900 175.900 174.026 1.874 RESID 5 (G): CA 45.178 45.178 44.944 0.234 RESID 5 (G): H 8.282 8.282 8.810 -0.528 RESID 6 (V): N 119.582 119.582 120.142 -0.560 RESID 6 (V): HA 4.336 4.336 4.374 -0.038 RESID 6 (V): CA 61.360 61.360 60.923 0.437 RESID 6 (V): CB 33.324 33.324 33.292 0.032 RESID 6 (V): H 7.829 7.829 7.354 0.475 RESID 7 (T): N 118.152 118.152 119.691 -1.539 RESID 7 (T): HA 4.319 4.319 4.603 -0.284 RESID 7 (T): CA 61.162 61.162 59.347 1.815 RESID 7 (T): CB 71.098 71.098 71.407 -0.309 RESID 7 (T): H 8.366 8.366 8.549 -0.183 RESID 8 (A): N 124.443 124.443 125.061 -0.618 RESID 8 (A): HA 4.013 4.013 4.229 -0.216 RESID 8 (A): CA 55.321 55.321 55.355 -0.034 RESID 8 (A): CB 17.954 17.954 18.878 -0.924 RESID 8 (A): H 8.796 8.796 8.744 0.052 RESID 9 (E): N 118.606 118.606 117.934 0.672 RESID 9 (E): HA 3.922 3.922 3.970 -0.048 RESID 9 (E): C 169.300 169.300 178.881 -9.581 RESID 9 (E): CA 60.093 60.093 59.509 0.584 RESID 9 (E): CB 28.933 28.933 29.051 -0.118 RESID 9 (E): H 8.646 8.646 8.519 0.127 RESID 10 (Q): N 121.225 121.225 118.374 2.851 RESID 10 (Q): HA 3.693 3.693 4.075 -0.382 RESID 10 (Q): C 177.800 177.800 178.181 -0.381 RESID 10 (Q): CA 58.328 58.328 59.182 -0.854 RESID 10 (Q): CB 28.672 28.672 28.406 0.266 RESID 10 (Q): H 7.685 7.685 8.345 -0.660 RESID 11 (M): N 118.608 118.608 115.889 2.719 RESID 11 (M): HA 4.312 4.312 4.748 -0.436 RESID 11 (M): C 178.800 178.800 178.231 0.569 RESID 11 (M): CA 57.764 57.764 57.591 0.173 RESID 11 (M): CB 30.911 30.911 31.593 -0.682 RESID 11 (M): H 8.346 8.346 8.049 0.297 RESID 12 (Q): N 118.886 118.886 117.982 0.904 RESID 12 (Q): HA 4.054 4.054 4.256 -0.202 RESID 12 (Q): C 178.500 178.500 177.949 0.551 RESID 12 (Q): CA 58.776 58.776 58.116 0.660 RESID 12 (Q): CB 28.168 28.168 29.143 -0.975 RESID 12 (Q): H 7.737 7.737 7.767 -0.030 RESID 13 (E): N 121.503 121.503 121.281 0.222 RESID 13 (E): HA 4.057 4.057 4.181 -0.124 RESID 13 (E): C 170.100 170.100 178.739 -8.639 RESID 13 (E): CA 59.477 59.477 58.300 1.177 RESID 13 (E): CB 29.118 29.118 29.558 -0.440 RESID 13 (E): H 7.614 7.614 8.083 -0.469 RESID 14 (F): N 119.656 119.656 119.394 0.262 RESID 14 (F): HA 5.120 5.120 4.708 0.412 RESID 14 (F): C 178.400 178.400 177.140 1.260 RESID 14 (F): CA 57.878 57.878 59.949 -2.071 RESID 14 (F): CB 37.830 37.830 39.348 -1.518 RESID 14 (F): H 8.661 8.661 8.890 -0.229 RESID 15 (K): N 121.752 121.752 120.127 1.625 RESID 15 (K): HA 4.030 4.030 2.018 2.012 RESID 15 (K): C 177.600 177.600 177.586 0.014 RESID 15 (K): CA 59.095 59.095 59.301 -0.206 RESID 15 (K): CB 32.008 32.008 31.242 0.766 RESID 15 (K): H 8.620 8.620 7.913 0.707 RESID 16 (Q): N 117.648 117.648 118.531 -0.883 RESID 16 (Q): HA 4.132 4.132 3.817 0.315 RESID 16 (Q): C 169.500 169.500 177.971 -8.471 RESID 16 (Q): CA 59.172 59.172 59.304 -0.132 RESID 16 (Q): CB 28.548 28.548 28.187 0.361 RESID 16 (Q): H 7.994 7.994 7.403 0.591 RESID 17 (S): N 115.990 115.990 116.815 -0.825 RESID 17 (S): HA 4.353 4.353 4.278 0.075 RESID 17 (S): C 175.100 175.100 176.823 -1.723 RESID 17 (S): CA 61.404 61.404 61.826 -0.422 RESID 17 (S): CB 62.851 62.851 63.156 -0.305 RESID 17 (S): H 8.238 8.238 8.196 0.042 RESID 18 (F): N 124.236 124.236 117.617 6.619 RESID 18 (F): HA 3.626 3.626 4.844 -1.218 RESID 18 (F): C 177.400 177.400 177.499 -0.099 RESID 18 (F): CA 62.408 62.408 58.149 4.259 RESID 18 (F): CB 40.164 40.164 38.297 1.867 RESID 18 (F): H 8.605 8.605 7.888 0.717 RESID 19 (D): N 116.393 116.393 123.269 -6.876 RESID 19 (D): HA 4.297 4.297 4.231 0.066 RESID 19 (D): C 178.900 178.900 178.643 0.257 RESID 19 (D): CA 57.151 57.151 57.373 -0.222 RESID 19 (D): CB 40.100 40.100 40.453 -0.353 RESID 19 (D): H 8.539 8.539 8.447 0.092 RESID 20 (A): N 121.291 121.291 123.340 -2.049 RESID 20 (A): HA 3.865 3.865 3.904 -0.039 RESID 20 (A): C 169.300 169.300 178.590 -9.290 RESID 20 (A): CA 54.443 54.443 54.496 -0.053 RESID 20 (A): CB 17.830 17.830 18.274 -0.444 RESID 20 (A): H 7.600 7.600 7.909 -0.309 RESID 21 (F): N 114.007 114.007 112.207 1.800 RESID 21 (F): HA 4.287 4.287 4.641 -0.354 RESID 21 (F): C 175.000 175.000 174.935 0.065 RESID 21 (F): CA 59.469 59.469 57.103 2.366 RESID 21 (F): CB 39.508 39.508 39.565 -0.057 RESID 21 (F): H 7.308 7.308 7.621 -0.313 RESID 22 (D): N 122.514 122.514 120.914 1.600 RESID 22 (D): HA 4.402 4.402 5.058 -0.656 RESID 22 (D): C 177.500 177.500 175.695 1.805 RESID 22 (D): CA 52.146 52.146 53.490 -1.344 RESID 22 (D): CB 38.170 38.170 41.539 -3.369 RESID 22 (D): H 7.356 7.356 7.815 -0.459 RESID 23 (G): N 111.760 111.760 111.005 0.755 RESID 23 (G): C 174.300 174.300 174.792 -0.492 RESID 23 (G): CA 47.327 47.327 44.548 2.779 RESID 23 (G): H 7.578 7.578 8.608 -1.030 RESID 24 (N): N 113.459 113.459 118.532 -5.073 RESID 24 (N): HA 4.578 4.578 4.655 -0.077 RESID 24 (N): C 175.100 175.100 173.824 1.276 RESID 24 (N): CA 50.900 50.900 51.950 -1.050 RESID 24 (N): CB 36.737 36.737 38.726 -1.989 RESID 24 (N): H 7.506 7.506 7.982 -0.476 RESID 25 (H): N 115.226 115.226 116.794 -1.568 RESID 25 (H): HA 4.194 4.194 4.446 -0.252 RESID 25 (H): C 174.100 174.100 174.469 -0.369 RESID 25 (H): CA 56.193 56.193 55.902 0.291 RESID 25 (H): CB 26.312 26.312 29.149 -2.837 RESID 25 (H): H 7.567 7.567 8.242 -0.675 RESID 26 (D): N 118.449 118.449 123.599 -5.150 RESID 26 (D): HA 4.650 4.650 4.749 -0.099 RESID 26 (D): CA 53.145 53.145 55.823 -2.678 RESID 26 (D): CB 40.831 40.831 39.064 1.767 RESID 26 (D): H 8.209 8.209 8.920 -0.711 RESID 27 (G): N 113.412 113.412 107.860 5.552 RESID 27 (G): C 172.600 172.600 173.038 -0.438 RESID 27 (G): CA 45.746 45.746 45.221 0.525 RESID 27 (G): H 10.418 10.418 8.836 1.582 RESID 28 (I): N 117.354 117.354 114.509 2.845 RESID 28 (I): HA 4.773 4.773 4.594 0.179 RESID 28 (I): C 175.500 175.500 173.224 2.276 RESID 28 (I): CA 58.674 58.674 60.470 -1.796 RESID 28 (I): CB 42.992 42.992 40.592 2.400 RESID 28 (I): H 7.656 7.656 7.704 -0.048 RESID 29 (L): N 126.371 126.371 125.359 1.012 RESID 29 (L): HA 5.405 5.405 4.884 0.521 RESID 29 (L): C 176.000 176.000 174.785 1.215 RESID 29 (L): CA 52.435 52.435 53.249 -0.814 RESID 29 (L): CB 41.776 41.776 46.850 -5.074 RESID 29 (L): H 8.920 8.920 8.841 0.079 RESID 30 (D): N 125.973 125.973 121.051 4.922 RESID 30 (D): HA 4.658 4.658 4.892 -0.234 RESID 30 (D): C 174.700 174.700 176.713 -2.013 RESID 30 (D): CA 52.633 52.633 52.642 -0.009 RESID 30 (D): CB 40.606 40.606 44.132 -3.526 RESID 30 (D): H 9.230 9.230 9.242 -0.012 RESID 31 (K): N 116.128 116.128 122.157 -6.029 RESID 31 (K): HA 3.583 3.583 4.200 -0.617 RESID 31 (K): C 170.100 170.100 178.713 -8.613 RESID 31 (K): CA 60.769 60.769 59.227 1.542 RESID 31 (K): CB 33.070 33.070 32.445 0.625 RESID 31 (K): H 8.140 8.140 8.593 -0.453 RESID 32 (L): N 120.781 120.781 118.295 2.486 RESID 32 (L): HA 4.126 4.126 3.908 0.218 RESID 32 (L): C 177.500 177.500 179.106 -1.606 RESID 32 (L): CA 57.668 57.668 58.248 -0.580 RESID 32 (L): CB 41.405 41.405 41.583 -0.178 RESID 32 (L): H 8.005 8.005 8.585 -0.580 RESID 33 (E): N 124.356 124.356 117.698 6.658 RESID 33 (E): HA 4.113 4.113 4.172 -0.059 RESID 33 (E): CA 59.037 59.037 59.280 -0.243 RESID 33 (E): CB 31.189 31.189 29.142 2.047 RESID 33 (E): H 8.790 8.790 8.067 0.723 RESID 34 (F): N 118.327 118.327 122.420 -4.093 RESID 34 (F): HA 4.300 4.300 4.501 -0.201 RESID 34 (F): C 176.500 176.500 177.015 -0.515 RESID 34 (F): CA 59.766 59.766 58.600 1.166 RESID 34 (F): CB 36.975 36.975 39.007 -2.032 RESID 34 (F): H 9.487 9.487 8.647 0.840 RESID 35 (R): N 121.806 121.806 119.662 2.144 RESID 35 (R): HA 3.118 3.118 3.827 -0.709 RESID 35 (R): C 178.700 178.700 178.549 0.151 RESID 35 (R): CA 59.739 59.739 60.469 -0.730 RESID 35 (R): CB 29.600 29.600 29.919 -0.319 RESID 35 (R): H 7.099 7.099 8.531 -1.432 RESID 36 (S): N 115.789 115.789 115.624 0.165 RESID 36 (S): HA 3.957 3.957 4.198 -0.241 RESID 36 (S): CA 61.673 61.673 61.901 -0.228 RESID 36 (S): CB 62.650 62.650 62.842 -0.191 RESID 36 (S): H 7.690 7.690 7.918 -0.228 RESID 37 (C): N 123.683 123.683 120.985 2.698 RESID 37 (C): HA 2.067 2.067 3.102 -1.035 RESID 37 (C): CA 61.148 61.148 63.787 -2.639 RESID 37 (C): CB 26.027 26.027 27.010 -0.983 RESID 37 (C): H 7.528 7.528 8.178 -0.650 RESID 38 (L): N 117.642 117.642 118.999 -1.357 RESID 38 (L): HA 3.701 3.701 3.584 0.117 RESID 38 (L): C 170.300 170.300 178.610 -8.310 RESID 38 (L): CA 58.198 58.198 57.118 1.080 RESID 38 (L): CB 41.143 41.143 40.647 0.496 RESID 38 (L): H 7.901 7.901 8.154 -0.253 RESID 39 (S): N 115.268 115.268 116.025 -0.757 RESID 39 (S): HA 4.118 4.118 4.507 -0.389 RESID 39 (S): C 178.300 178.300 177.263 1.037 RESID 39 (S): CA 61.488 61.488 60.770 0.718 RESID 39 (S): CB 62.551 62.551 63.077 -0.526 RESID 39 (S): H 8.344 8.344 7.640 0.704 RESID 40 (S): N 119.842 119.842 117.976 1.866 RESID 40 (S): HA 4.253 4.253 4.331 -0.078 RESID 40 (S): C 175.800 175.800 175.778 0.022 RESID 40 (S): CA 61.687 61.687 60.894 0.793 RESID 40 (S): CB 63.050 63.050 63.090 -0.040 RESID 40 (S): H 7.900 7.900 7.916 -0.016 RESID 41 (M): N 117.799 117.799 119.236 -1.437 RESID 41 (M): HA 4.427 4.427 4.514 -0.087 RESID 41 (M): C 176.200 176.200 176.258 -0.058 RESID 41 (M): CA 56.154 56.154 56.276 -0.122 RESID 41 (M): CB 34.320 34.320 33.514 0.806 RESID 41 (M): H 7.364 7.364 7.761 -0.397 RESID 42 (G): N 107.942 107.942 106.568 1.374 RESID 42 (G): C 175.100 175.100 174.842 0.258 RESID 42 (G): CA 46.107 46.107 45.264 0.843 RESID 42 (G): H 7.741 7.741 7.555 0.186 RESID 43 (L): N 118.548 118.548 120.229 -1.681 RESID 43 (L): HA 4.192 4.192 4.375 -0.183 RESID 43 (L): C 176.200 176.200 176.897 -0.697 RESID 43 (L): CA 55.772 55.772 56.627 -0.855 RESID 43 (L): CB 43.192 43.192 42.747 0.445 RESID 43 (L): H 7.721 7.721 7.969 -0.248 RESID 44 (I): N 112.479 112.479 114.613 -2.134 RESID 44 (I): HA 4.327 4.327 4.277 0.050 RESID 44 (I): C 174.200 174.200 174.376 -0.176 RESID 44 (I): CA 58.969 58.969 59.798 -0.829 RESID 44 (I): CB 41.218 41.218 38.995 2.223 RESID 44 (I): H 7.024 7.024 7.582 -0.558 RESID 45 (D): N 123.389 123.389 127.158 -3.769 RESID 45 (D): HA 4.513 4.513 4.663 -0.150 RESID 45 (D): C 176.000 176.000 176.239 -0.239 RESID 45 (D): CA 54.284 54.284 53.920 0.364 RESID 45 (D): CB 41.201 41.201 41.844 -0.643 RESID 45 (D): H 8.424 8.424 8.744 -0.320 RESID 46 (I): N 121.098 121.098 122.834 -1.736 RESID 46 (I): HA 3.875 3.875 4.227 -0.352 RESID 46 (I): C 175.500 175.500 175.500 0.000 RESID 46 (I): CA 61.644 61.644 61.261 0.383 RESID 46 (I): CB 38.912 38.912 36.257 2.655 RESID 46 (I): H 7.972 7.972 8.400 -0.428 RESID 47 (D): N 123.479 123.479 123.827 -0.348 RESID 47 (D): HA 4.530 4.530 4.528 0.002 RESID 47 (D): C 176.000 176.000 176.161 -0.161 RESID 47 (D): CA 53.801 53.801 55.811 -2.010 RESID 47 (D): CB 41.216 41.216 42.504 -1.288 RESID 47 (D): H 8.138 8.138 7.995 0.143 RESID 48 (F): N 122.260 122.260 120.844 1.416 RESID 48 (F): HA 4.534 4.534 4.466 0.068 RESID 48 (F): C 176.400 176.400 175.653 0.747 RESID 48 (F): CA 58.067 58.067 58.456 -0.389 RESID 48 (F): CB 39.188 39.188 38.014 1.174 RESID 48 (F): H 8.174 8.174 8.450 -0.276 RESID 49 (T): N 115.040 115.040 120.935 -5.895 RESID 49 (T): HA 4.188 4.188 4.316 -0.128 RESID 49 (T): C 175.500 175.500 174.600 0.900 RESID 49 (T): CA 62.578 62.578 63.267 -0.689 RESID 49 (T): CB 69.866 69.866 68.603 1.262 RESID 49 (T): H 8.251 8.251 8.280 -0.029 RESID 50 (G): N 111.084 111.084 114.595 -3.511 RESID 50 (G): CA 45.502 45.502 45.758 -0.256 RESID 50 (G): H 7.848 7.848 7.882 -0.034 RESID 51 (G): N 109.185 109.185 109.067 0.118 RESID 51 (G): CA 45.027 45.027 44.800 0.227 RESID 51 (G): H 8.053 8.053 8.373 -0.320 RESID 52 (E): N 121.293 121.293 123.355 -2.062 RESID 52 (E): HA 4.180 4.180 4.245 -0.065 RESID 52 (E): C 176.300 176.300 176.046 0.254 RESID 52 (E): CA 56.886 56.886 56.480 0.406 RESID 52 (E): CB 30.180 30.180 28.875 1.305 RESID 52 (E): H 8.283 8.283 7.753 0.530 RESID 53 (D): N 123.950 123.950 124.118 -0.168 RESID 53 (D): HA 4.619 4.619 4.868 -0.249 RESID 53 (D): C 176.200 176.200 176.390 -0.190 RESID 53 (D): CA 54.205 54.205 54.453 -0.248 RESID 53 (D): CB 41.734 41.734 42.599 -0.865 RESID 53 (D): H 8.653 8.653 8.145 0.508 RESID 54 (A): N 125.053 125.053 124.426 0.627 RESID 54 (A): HA 4.090 4.090 4.181 -0.091 RESID 54 (A): C 170.500 170.500 179.189 -8.689 RESID 54 (A): CA 55.025 55.025 54.648 0.377 RESID 54 (A): CB 18.681 18.681 18.796 -0.115 RESID 54 (A): H 8.274 8.274 7.697 0.577 RESID 55 (Q): N 119.004 119.004 118.135 0.869 RESID 55 (Q): HA 4.059 4.059 3.946 0.113 RESID 55 (Q): C 178.700 178.700 178.462 0.238 RESID 55 (Q): CA 58.824 58.824 58.838 -0.014 RESID 55 (Q): CB 28.216 28.216 28.340 -0.124 RESID 55 (Q): H 8.223 8.223 9.145 -0.922 RESID 56 (Y): N 120.546 120.546 120.113 0.433 RESID 56 (Y): HA 4.151 4.151 4.210 -0.059 RESID 56 (Y): C 176.600 176.600 177.423 -0.823 RESID 56 (Y): CA 60.802 60.802 59.153 1.649 RESID 56 (Y): CB 37.560 37.560 37.923 -0.363 RESID 56 (Y): H 8.210 8.210 8.011 0.199 RESID 57 (D): N 119.988 119.988 120.230 -0.242 RESID 57 (D): HA 3.835 3.835 4.296 -0.461 RESID 57 (D): C 178.100 178.100 178.585 -0.485 RESID 57 (D): CA 58.013 58.013 58.262 -0.249 RESID 57 (D): CB 40.070 40.070 40.383 -0.313 RESID 57 (D): H 8.399 8.399 8.410 -0.011 RESID 58 (A): N 120.051 120.051 121.923 -1.872 RESID 58 (A): HA 4.055 4.055 4.180 -0.125 RESID 58 (A): C 170.300 170.300 179.445 -9.145 RESID 58 (A): CA 55.069 55.069 54.883 0.186 RESID 58 (A): CB 17.960 17.960 18.539 -0.579 RESID 58 (A): H 7.311 7.311 8.073 -0.762 RESID 59 (I): N 120.713 120.713 118.420 2.293 RESID 59 (I): HA 3.673 3.673 3.877 -0.204 RESID 59 (I): C 177.900 177.900 177.328 0.572 RESID 59 (I): CA 65.433 65.433 64.492 0.941 RESID 59 (I): CB 38.891 38.891 38.460 0.431 RESID 59 (I): H 7.491 7.491 7.881 -0.390 RESID 60 (Y): N 120.054 120.054 121.418 -1.364 RESID 60 (Y): HA 3.616 3.616 4.125 -0.509 RESID 60 (Y): C 178.300 178.300 177.343 0.957 RESID 60 (Y): CA 62.789 62.789 62.152 0.637 RESID 60 (Y): CB 37.908 37.908 38.510 -0.602 RESID 60 (Y): H 8.579 8.579 8.931 -0.352 RESID 61 (N): N 118.196 118.196 117.177 1.019 RESID 61 (N): HA 4.069 4.069 4.319 -0.250 RESID 61 (N): C 177.400 177.400 176.931 0.469 RESID 61 (N): CA 56.137 56.137 56.371 -0.234 RESID 61 (N): CB 37.892 37.892 38.667 -0.775 RESID 61 (N): H 8.423 8.423 8.578 -0.155 RESID 62 (N): N 119.601 119.601 116.918 2.683 RESID 62 (N): HA 4.386 4.386 4.572 -0.186 RESID 62 (N): CA 55.792 55.792 55.289 0.503 RESID 62 (N): CB 38.785 38.785 39.660 -0.875 RESID 62 (N): H 7.842 7.842 7.720 0.122 RESID 63 (V): N 119.736 119.736 118.691 1.045 RESID 63 (V): HA 3.578 3.578 3.994 -0.416 RESID 63 (V): CA 65.435 65.435 65.453 -0.018 RESID 63 (V): CB 31.940 31.940 32.674 -0.734 RESID 63 (V): H 8.236 8.236 8.009 0.227 RESID 64 (T): N 106.873 106.873 113.733 -6.860 RESID 64 (T): HA 3.741 3.741 4.326 -0.585 RESID 64 (T): C 176.700 176.700 173.719 2.981 RESID 64 (T): CA 63.553 63.553 61.249 2.304 RESID 64 (T): CB 69.964 69.964 68.621 1.343 RESID 64 (T): H 7.489 7.489 7.887 -0.398 RESID 65 (K): N 117.048 117.048 128.595 -11.547 RESID 65 (K): HA 3.834 3.834 4.241 -0.407 RESID 65 (K): C 176.900 176.900 177.132 -0.232 RESID 65 (K): CA 57.080 57.080 55.581 1.499 RESID 65 (K): CB 30.114 30.114 30.699 -0.585 RESID 65 (K): H 7.486 7.486 8.715 -1.229 RESID 66 (G): N 105.864 105.864 111.881 -6.017 RESID 66 (G): C 175.300 175.300 174.179 1.121 RESID 66 (G): CA 45.113 45.113 45.365 -0.252 RESID 66 (G): H 7.916 7.916 8.213 -0.297 RESID 67 (E): N 120.432 120.432 121.020 -0.588 RESID 67 (E): HA 4.199 4.199 4.479 -0.280 RESID 67 (E): C 175.900 175.900 175.049 0.851 RESID 67 (E): CA 56.148 56.148 54.980 1.168 RESID 67 (E): CB 30.096 30.096 31.336 -1.240 RESID 67 (E): H 7.497 7.497 7.921 -0.424 RESID 68 (N): N 119.053 119.053 120.892 -1.839 RESID 68 (N): HA 4.684 4.684 4.947 -0.263 RESID 68 (N): C 174.600 174.600 175.180 -0.580 RESID 68 (N): CA 53.020 53.020 52.704 0.316 RESID 68 (N): CB 37.355 37.355 39.308 -1.953 RESID 68 (N): H 8.575 8.575 8.562 0.013 RESID 69 (G): N 110.097 110.097 112.957 -2.860 RESID 69 (G): C 171.800 171.800 173.113 -1.313 RESID 69 (G): CA 43.903 43.903 44.630 -0.727 RESID 69 (G): H 7.195 7.195 8.646 -1.451 RESID 70 (V): N 121.816 121.816 118.498 3.318 RESID 70 (V): HA 3.542 3.542 4.202 -0.660 RESID 70 (V): C 175.200 175.200 175.058 0.142 RESID 70 (V): CA 62.807 62.807 60.798 2.009 RESID 70 (V): CB 32.625 32.625 30.808 1.817 RESID 70 (V): H 9.166 9.166 8.278 0.888 RESID 71 (S): N 124.469 124.469 121.419 3.050 RESID 71 (S): HA 4.719 4.719 4.749 -0.030 RESID 71 (S): C 174.700 174.700 175.686 -0.986 RESID 71 (S): CA 56.645 56.645 56.739 -0.094 RESID 71 (S): CB 65.072 65.072 64.784 0.288 RESID 71 (S): H 8.748 8.748 8.405 0.343 RESID 72 (F): N 123.011 123.011 119.777 3.234 RESID 72 (F): HA 3.637 3.637 4.464 -0.827 RESID 72 (F): C 176.800 176.800 177.175 -0.375 RESID 72 (F): CA 61.722 61.722 60.798 0.924 RESID 72 (F): CB 38.009 38.009 38.223 -0.214 RESID 72 (F): H 9.167 9.167 8.994 0.173 RESID 73 (D): N 116.787 116.787 120.225 -3.438 RESID 73 (D): HA 3.941 3.941 4.211 -0.270 RESID 73 (D): C 178.900 178.900 177.719 1.181 RESID 73 (D): CA 57.564 57.564 57.399 0.165 RESID 73 (D): CB 40.400 40.400 40.688 -0.288 RESID 73 (D): H 8.256 8.256 7.431 0.825 RESID 74 (N): N 119.445 119.445 117.952 1.493 RESID 74 (N): HA 4.452 4.452 4.273 0.179 RESID 74 (N): C 177.600 177.600 177.429 0.171 RESID 74 (N): CA 55.282 55.282 56.235 -0.953 RESID 74 (N): CB 37.071 37.071 38.376 -1.304 RESID 74 (N): H 7.566 7.566 8.059 -0.493 RESID 75 (Y): N 125.730 125.730 120.808 4.922 RESID 75 (Y): HA 3.835 3.835 4.155 -0.320 RESID 75 (Y): C 176.200 176.200 177.278 -1.078 RESID 75 (Y): CA 62.040 62.040 61.838 0.202 RESID 75 (Y): CB 38.956 38.956 38.620 0.336 RESID 75 (Y): H 8.566 8.566 8.513 0.053 RESID 76 (V): N 119.563 119.563 119.359 0.204 RESID 76 (V): HA 2.514 2.514 3.620 -1.106 RESID 76 (V): C 177.100 177.100 178.075 -0.975 RESID 76 (V): CA 66.698 66.698 66.699 -0.001 RESID 76 (V): CB 31.477 31.477 31.372 0.105 RESID 76 (V): H 8.183 8.183 7.626 0.557 RESID 77 (Q): N 116.604 116.604 117.601 -0.997 RESID 77 (Q): HA 3.666 3.666 4.289 -0.623 RESID 77 (Q): C 177.700 177.700 177.142 0.558 RESID 77 (Q): CA 58.942 58.942 58.128 0.814 RESID 77 (Q): CB 28.026 28.026 28.830 -0.804 RESID 77 (Q): H 7.252 7.252 8.420 -1.168 RESID 78 (Y): N 119.637 119.637 118.850 0.787 RESID 78 (Y): HA 4.089 4.089 4.352 -0.263 RESID 78 (Y): C 177.300 177.300 177.139 0.161 RESID 78 (Y): CA 61.104 61.104 60.661 0.443 RESID 78 (Y): CB 38.676 38.676 39.694 -1.018 RESID 78 (Y): H 7.546 7.546 7.565 -0.019 RESID 79 (M): N 117.108 117.108 118.760 -1.652 RESID 79 (M): HA 3.733 3.733 3.945 -0.212 RESID 79 (M): C 169.500 169.500 177.980 -8.480 RESID 79 (M): CA 55.881 55.881 59.331 -3.450 RESID 79 (M): CB 31.061 31.061 33.141 -2.080 RESID 79 (M): H 8.167 8.167 8.641 -0.474 RESID 80 (K): N 120.568 120.568 120.294 0.274 RESID 80 (K): HA 3.958 3.958 4.397 -0.439 RESID 80 (K): C 178.100 178.100 179.350 -1.250 RESID 80 (K): CA 58.844 58.844 58.899 -0.055 RESID 80 (K): CB 32.027 32.027 32.017 0.010 RESID 80 (K): H 8.287 8.287 8.414 -0.127 RESID 81 (E): N 119.434 119.434 119.137 0.297 RESID 81 (E): HA 3.987 3.987 4.320 -0.333 RESID 81 (E): C 178.400 178.400 179.359 -0.959 RESID 81 (E): CA 58.205 58.205 58.970 -0.765 RESID 81 (E): CB 29.297 29.297 28.825 0.472 RESID 81 (E): H 7.466 7.466 7.722 -0.256 RESID 82 (K): N 119.075 119.075 119.373 -0.298 RESID 82 (K): HA 3.944 3.944 3.941 0.003 RESID 82 (K): CA 56.567 56.567 58.180 -1.613 RESID 82 (K): CB 31.055 31.055 31.562 -0.507 RESID 82 (K): H 7.665 7.665 7.783 -0.118 RESID 83 (N): N 118.984 118.984 118.575 0.409 RESID 83 (N): HA 4.533 4.533 4.373 0.160 RESID 83 (N): C 177.400 177.400 176.606 0.794 RESID 83 (N): CA 54.286 54.286 55.946 -1.660 RESID 83 (N): CB 39.094 39.094 38.461 0.634 RESID 83 (N): H 7.873 7.873 7.966 -0.093 RESID 84 (D): N 121.016 121.016 118.411 2.605 RESID 84 (D): HA 4.482 4.482 4.393 0.089 RESID 84 (D): CA 54.956 54.956 56.764 -1.808 RESID 84 (D): CB 40.994 40.994 40.953 0.041 RESID 84 (D): H 7.934 7.934 7.638 0.296 RESID 85 (E): N 120.466 120.466 118.336 2.130 RESID 85 (E): HA 4.107 4.107 4.041 0.066 RESID 85 (E): CA 56.722 56.722 57.989 -1.267 RESID 85 (E): CB 30.231 30.231 30.103 0.128 RESID 85 (E): H 7.866 7.866 7.929 -0.063 RESID 86 (N): N 120.117 120.117 119.500 0.617 RESID 86 (N): HA 4.752 4.752 5.000 -0.248 RESID 86 (N): CA 51.239 51.239 51.876 -0.637 RESID 86 (N): CB 38.680 38.680 38.544 0.136 RESID 86 (N): H 8.025 8.025 7.700 0.325 RESID 87 (P): HA 4.358 4.358 4.405 -0.047 RESID 87 (P): CA 62.726 62.726 63.599 -0.873 RESID 87 (P): CB 31.865 31.865 31.872 -0.007 RESID 88 (S): N 117.728 117.728 119.686 -1.958 RESID 88 (S): CA 56.104 56.104 56.674 -0.570 RESID 88 (S): CB 63.529 63.529 62.779 0.750 RESID 88 (S): H 8.127 8.127 8.242 -0.115 RESID 89 (P): HA 4.118 4.118 4.274 -0.156 RESID 89 (P): C 178.100 178.100 176.816 1.284 RESID 89 (P): CA 65.267 65.267 63.438 1.829 RESID 89 (P): CB 31.768 31.768 30.089 1.679 RESID 90 (E): N 118.598 118.598 120.385 -1.787 RESID 90 (E): HA 4.013 4.013 3.926 0.087 RESID 90 (E): C 178.500 178.500 178.498 0.002 RESID 90 (E): CA 59.204 59.204 59.164 0.040 RESID 90 (E): CB 29.188 29.188 28.480 0.708 RESID 90 (E): H 8.457 8.457 8.830 -0.373 RESID 91 (Q): N 120.629 120.629 118.488 2.141 RESID 91 (Q): HA 4.060 4.060 3.976 0.084 RESID 91 (Q): C 178.200 178.200 177.995 0.205 RESID 91 (Q): CA 57.928 57.928 57.976 -0.048 RESID 91 (Q): CB 28.938 28.938 27.854 1.084 RESID 91 (Q): H 7.823 7.823 8.044 -0.221 RESID 92 (L): N 120.262 120.262 121.973 -1.711 RESID 92 (L): HA 3.701 3.701 3.738 -0.037 RESID 92 (L): C 177.700 177.700 178.022 -0.322 RESID 92 (L): CA 57.184 57.184 57.708 -0.524 RESID 92 (L): CB 41.137 41.137 41.608 -0.471 RESID 92 (L): H 7.962 7.962 7.993 -0.031 RESID 93 (N): N 117.378 117.378 115.492 1.886 RESID 93 (N): HA 4.401 4.401 4.542 -0.141 RESID 93 (N): C 177.600 177.600 177.577 0.023 RESID 93 (N): CA 56.630 56.630 56.101 0.529 RESID 93 (N): CB 38.732 38.732 38.644 0.088 RESID 93 (N): H 8.258 8.258 7.978 0.280 RESID 94 (E): N 120.196 120.196 119.820 0.376 RESID 94 (E): HA 4.032 4.032 4.209 -0.177 RESID 94 (E): C 178.800 178.800 178.550 0.250 RESID 94 (E): CA 59.097 59.097 57.803 1.294 RESID 94 (E): CB 29.446 29.446 29.410 0.036 RESID 94 (E): H 7.732 7.732 7.622 0.110 RESID 95 (I): N 120.690 120.690 120.642 0.048 RESID 95 (I): HA 3.746 3.746 3.693 0.053 RESID 95 (I): C 178.500 178.500 177.948 0.552 RESID 95 (I): CA 64.361 64.361 63.847 0.514 RESID 95 (I): CB 38.351 38.351 36.822 1.529 RESID 95 (I): H 7.655 7.655 8.478 -0.823 RESID 96 (F): N 119.593 119.593 117.350 2.243 RESID 96 (F): HA 4.208 4.208 4.162 0.046 RESID 96 (F): C 177.500 177.500 177.943 -0.443 RESID 96 (F): CA 58.841 58.841 60.747 -1.906 RESID 96 (F): CB 37.592 37.592 37.489 0.103 RESID 96 (F): H 8.372 8.372 7.765 0.607 RESID 97 (S): N 113.979 113.979 114.799 -0.820 RESID 97 (S): HA 4.131 4.131 4.245 -0.114 RESID 97 (S): C 175.900 175.900 175.424 0.476 RESID 97 (S): CA 61.348 61.348 60.877 0.471 RESID 97 (S): CB 63.133 63.133 63.087 0.046 RESID 97 (S): H 8.066 8.066 7.965 0.101 RESID 98 (T): N 114.590 114.590 117.239 -2.649 RESID 98 (T): HA 4.218 4.218 4.238 -0.020 RESID 98 (T): C 176.000 176.000 175.502 0.498 RESID 98 (T): CA 64.178 64.178 64.551 -0.373 RESID 98 (T): CB 69.359 69.359 69.700 -0.341 RESID 98 (T): H 7.558 7.558 7.705 -0.147 RESID 99 (I): N 119.971 119.971 120.075 -0.104 RESID 99 (I): HA 4.022 4.022 4.034 -0.012 RESID 99 (I): C 176.200 176.200 177.400 -1.200 RESID 99 (I): CA 62.832 62.832 63.562 -0.730 RESID 99 (I): CB 38.723 38.723 38.451 0.272 RESID 99 (I): H 7.710 7.710 8.052 -0.342 RESID 100 (A): N 124.270 124.270 122.305 1.965 RESID 100 (A): HA 4.118 4.118 4.413 -0.295 RESID 100 (A): CA 52.661 52.661 52.065 0.596 RESID 100 (A): CB 18.923 18.923 18.607 0.316 RESID 100 (A): H 8.022 8.022 7.999 0.023 RESID 101 (A): N 121.274 121.274 121.718 -0.444 RESID 101 (A): HA 4.109 4.109 4.005 0.104 RESID 101 (A): CA 53.408 53.408 53.055 0.353 RESID 101 (A): CB 18.232 18.232 17.463 0.769 RESID 101 (A): H 7.453 7.453 7.746 -0.293 RESID 102 (G): N 108.895 108.895 111.414 -2.519 RESID 102 (G): C 174.400 174.400 174.334 0.066 RESID 102 (G): CA 45.494 45.494 45.079 0.415 RESID 102 (G): H 8.505 8.505 8.807 -0.302 RESID 103 (K): N 120.273 120.273 119.894 0.379 RESID 103 (K): HA 4.492 4.492 4.698 -0.206 RESID 103 (K): C 176.400 176.400 175.379 1.021 RESID 103 (K): CA 55.928 55.928 54.593 1.335 RESID 103 (K): CB 33.927 33.927 34.996 -1.069 RESID 103 (K): H 7.840 7.840 7.860 -0.020 RESID 104 (D): N 120.706 120.706 120.469 0.237 RESID 104 (D): HA 4.499 4.499 4.511 -0.012 RESID 104 (D): C 175.300 175.300 175.722 -0.422 RESID 104 (D): CA 54.989 54.989 55.025 -0.036 RESID 104 (D): CB 41.292 41.292 41.528 -0.236 RESID 104 (D): H 8.533 8.533 8.728 -0.195 RESID 105 (S): N 111.957 111.957 114.436 -2.479 RESID 105 (S): HA 4.798 4.798 4.906 -0.108 RESID 105 (S): C 174.400 174.400 174.015 0.385 RESID 105 (S): CA 57.085 57.085 58.537 -1.452 RESID 105 (S): CB 64.825 64.825 64.070 0.755 RESID 105 (S): H 7.593 7.593 8.036 -0.443 RESID 106 (I): N 117.998 117.998 125.907 -7.909 RESID 106 (I): HA 4.881 4.881 4.398 0.483 RESID 106 (I): CA 58.828 58.828 60.892 -2.064 RESID 106 (I): CB 41.368 41.368 39.682 1.686 RESID 106 (I): H 8.603 8.603 8.200 0.403 RESID 107 (T): HA 4.861 4.861 4.854 0.007 RESID 107 (T): CA 59.889 59.889 59.709 0.180 RESID 107 (T): CB 72.297 72.297 71.560 0.737 RESID 108 (E): N 122.308 122.308 121.743 0.565 RESID 108 (E): HA 3.977 3.977 3.971 0.006 RESID 108 (E): CA 60.890 60.890 61.115 -0.225 RESID 108 (E): CB 29.526 29.526 28.787 0.739 RESID 108 (E): H 9.466 9.466 9.249 0.217 RESID 109 (T): N 115.054 115.054 113.240 1.814 RESID 109 (T): HA 3.996 3.996 4.154 -0.158 RESID 109 (T): CA 66.447 66.447 65.617 0.830 RESID 109 (T): CB 68.440 68.440 68.489 -0.049 RESID 109 (T): H 8.056 8.056 8.267 -0.211 RESID 110 (D): N 122.782 122.782 119.204 3.578 RESID 110 (D): HA 4.239 4.239 4.653 -0.414 RESID 110 (D): CA 57.660 57.660 56.114 1.546 RESID 110 (D): CB 41.009 41.009 41.475 -0.466 RESID 110 (D): H 7.724 7.724 7.827 -0.103 RESID 111 (M): N 118.815 118.815 116.853 1.962 RESID 111 (M): HA 3.697 3.697 4.380 -0.683 RESID 111 (M): CA 60.349 60.349 58.565 1.784 RESID 111 (M): CB 34.330 34.330 34.056 0.274 RESID 111 (M): H 7.838 7.838 7.782 0.056 RESID 112 (Q): N 119.936 119.936 117.828 2.108 RESID 112 (Q): HA 4.003 4.003 4.265 -0.262 RESID 112 (Q): CA 58.941 58.941 58.238 0.703 RESID 112 (Q): CB 28.308 28.308 28.333 -0.025 RESID 112 (Q): H 8.306 8.306 8.486 -0.180 RESID 113 (K): N 122.060 122.060 120.162 1.898 RESID 113 (K): HA 3.978 3.978 4.149 -0.171 RESID 113 (K): CA 58.991 58.991 57.069 1.922 RESID 113 (K): CB 32.169 32.169 32.064 0.105 RESID 113 (K): H 8.372 8.372 7.795 0.577 RESID 114 (A): N 119.673 119.673 120.370 -0.697 RESID 114 (A): HA 4.253 4.253 4.392 -0.139 RESID 114 (A): C 177.400 177.400 177.792 -0.392 RESID 114 (A): CA 52.116 52.116 52.053 0.063 RESID 114 (A): CB 19.202 19.202 18.325 0.877 RESID 114 (A): H 7.403 7.403 7.378 0.025 RESID 115 (G): N 131.200 131.200 106.233 24.967 RESID 115 (G): C 175.300 175.300 174.006 1.294 RESID 115 (G): CA 45.484 45.484 45.034 0.450 RESID 115 (G): H 7.735 7.735 7.755 -0.020 RESID 116 (M): N 118.811 118.811 119.505 -0.694 RESID 116 (M): HA 4.225 4.225 4.450 -0.225 RESID 116 (M): C 175.600 175.600 176.057 -0.457 RESID 116 (M): CA 56.950 56.950 55.330 1.620 RESID 116 (M): CB 33.851 33.851 33.542 0.309 RESID 116 (M): H 7.489 7.489 7.323 0.166 RESID 117 (S): N 118.393 118.393 118.686 -0.293 RESID 117 (S): HA 4.374 4.374 4.484 -0.110 RESID 117 (S): C 174.800 174.800 175.460 -0.660 RESID 117 (S): CA 56.930 56.930 57.156 -0.226 RESID 117 (S): CB 65.623 65.623 65.042 0.581 RESID 117 (S): H 8.537 8.537 8.713 -0.176 RESID 118 (A): N 124.185 124.185 126.403 -2.218 RESID 118 (A): HA 3.946 3.946 4.095 -0.149 RESID 118 (A): C 170.200 170.200 179.028 -8.828 RESID 118 (A): CA 55.627 55.627 55.198 0.429 RESID 118 (A): CB 17.964 17.964 18.784 -0.820 RESID 118 (A): H 8.824 8.824 8.848 -0.024 RESID 119 (E): N 117.484 117.484 117.822 -0.338 RESID 119 (E): HA 3.954 3.954 4.037 -0.083 RESID 119 (E): C 169.700 169.700 178.954 -9.254 RESID 119 (E): CA 60.016 60.016 58.919 1.097 RESID 119 (E): CB 28.990 28.990 28.360 0.630 RESID 119 (E): H 8.747 8.747 8.645 0.102 RESID 120 (Q): N 121.575 121.575 119.449 2.126 RESID 120 (Q): HA 3.932 3.932 4.227 -0.295 RESID 120 (Q): C 177.900 177.900 178.546 -0.646 RESID 120 (Q): CA 59.022 59.022 58.205 0.817 RESID 120 (Q): CB 28.870 28.870 29.044 -0.174 RESID 120 (Q): H 7.716 7.716 7.706 0.010 RESID 121 (I): N 120.829 120.829 120.675 0.154 RESID 121 (I): HA 3.511 3.511 3.720 -0.209 RESID 121 (I): CA 65.948 65.948 63.646 2.302 RESID 121 (I): CB 38.026 38.026 36.689 1.337 RESID 121 (I): H 8.282 8.282 7.868 0.414 RESID 122 (E): N 119.183 119.183 119.651 -0.468 RESID 122 (E): HA 3.760 3.760 4.016 -0.256 RESID 122 (E): C 178.900 178.900 178.912 -0.012 RESID 122 (E): CA 59.188 59.188 59.172 0.016 RESID 122 (E): CB 28.963 28.963 29.271 -0.308 RESID 122 (E): H 8.192 8.192 8.520 -0.328 RESID 123 (Y): N 120.766 120.766 119.894 0.872 RESID 123 (Y): HA 4.010 4.010 4.308 -0.298 RESID 123 (Y): C 177.700 177.700 177.552 0.148 RESID 123 (Y): CA 61.797 61.797 61.515 0.282 RESID 123 (Y): CB 37.919 37.919 39.094 -1.175 RESID 123 (Y): H 7.637 7.637 7.669 -0.032 RESID 124 (V): N 122.269 122.269 119.300 2.969 RESID 124 (V): HA 3.139 3.139 3.416 -0.277 RESID 124 (V): C 170.900 170.900 177.998 -7.098 RESID 124 (V): CA 67.172 67.172 66.797 0.375 RESID 124 (V): CB 31.308 31.308 31.419 -0.112 RESID 124 (V): H 7.976 7.976 8.380 -0.404 RESID 125 (K): N 117.140 117.140 118.941 -1.801 RESID 125 (K): HA 3.189 3.189 4.009 -0.820 RESID 125 (K): CA 58.878 58.878 59.251 -0.373 RESID 125 (K): CB 32.179 32.179 32.502 -0.323 RESID 125 (K): H 7.967 7.967 8.294 -0.327 RESID 126 (A): N 118.076 118.076 119.644 -1.568 RESID 126 (A): HA 4.174 4.174 4.332 -0.158 RESID 126 (A): C 178.500 178.500 178.638 -0.138 RESID 126 (A): CA 52.910 52.910 53.903 -0.993 RESID 126 (A): CB 19.425 19.425 19.221 0.204 RESID 126 (A): H 7.386 7.386 7.440 -0.054 RESID 127 (N): N 114.608 114.608 116.821 -2.213 RESID 127 (N): HA 4.647 4.647 4.493 0.154 RESID 127 (N): C 173.900 173.900 176.056 -2.156 RESID 127 (N): CA 54.749 54.749 54.742 0.007 RESID 127 (N): CB 41.696 41.696 39.241 2.455 RESID 127 (N): H 7.276 7.276 8.245 -0.969 RESID 128 (L): N 122.909 122.909 120.744 2.165 RESID 128 (L): HA 4.529 4.529 4.727 -0.198 RESID 128 (L): CA 53.867 53.867 51.223 2.644 RESID 128 (L): CB 41.539 41.539 41.035 0.504 RESID 128 (L): H 7.985 7.985 7.931 0.054 RESID 129 (P): HA 4.448 4.448 4.299 0.149 RESID 129 (P): C 177.500 177.500 177.116 0.384 RESID 129 (P): CA 62.193 62.193 63.230 -1.036 RESID 129 (P): CB 32.142 32.142 30.111 2.031 RESID 130 (Q): N 122.257 122.257 119.107 3.150 RESID 130 (Q): HA 4.110 4.110 3.760 0.350 RESID 130 (Q): CA 56.201 56.201 57.402 -1.201 RESID 130 (Q): CB 30.013 30.013 28.474 1.539 RESID 130 (Q): H 8.493 8.493 8.303 0.190 RESID 131 (K): N 125.905 125.905 120.607 5.298 RESID 131 (K): HA 4.181 4.181 4.414 -0.233 RESID 131 (K): C 176.400 176.400 175.609 0.791 RESID 131 (K): CA 56.137 56.137 55.238 0.899 RESID 131 (K): CB 35.078 35.078 32.397 2.681 RESID 131 (K): H 8.180 8.180 7.706 0.474 RESID 132 (G): N 123.073 123.073 112.794 10.279 RESID 132 (G): H 8.071 8.071 8.397 -0.326 RESID 133 (D): CA 54.013 54.013 55.425 -1.412 RESID 133 (D): CB 40.622 40.622 40.979 -0.357 RESID 134 (G): N 108.689 108.689 106.296 2.393 RESID 134 (G): CA 45.194 45.194 44.979 0.215 RESID 134 (G): H 7.729 7.729 7.919 -0.190 RESID 135 (Y): HA 4.723 4.723 4.681 0.042 RESID 135 (Y): C 175.300 175.300 174.551 0.749 RESID 135 (Y): CA 58.138 58.138 57.200 0.938 RESID 135 (Y): CB 40.943 40.943 40.517 0.426 RESID 136 (D): N 122.768 122.768 120.825 1.943 RESID 136 (D): HA 4.547 4.547 4.351 0.196 RESID 136 (D): C 175.100 175.100 178.420 -3.320 RESID 136 (D): CA 52.882 52.882 55.739 -2.857 RESID 136 (D): CB 41.308 41.308 41.667 -0.359 RESID 136 (D): H 8.737 8.737 8.684 0.053 RESID 137 (Y): N 124.052 124.052 116.644 7.408 RESID 137 (Y): HA 4.218 4.218 4.133 0.085 RESID 137 (Y): C 176.000 176.000 175.866 0.134 RESID 137 (Y): CA 58.786 58.786 60.465 -1.679 RESID 137 (Y): CB 38.481 38.481 37.275 1.206 RESID 137 (Y): H 7.526 7.526 8.545 -1.019 RESID 138 (A): N 124.484 124.484 120.172 4.312 RESID 138 (A): HA 3.867 3.867 3.734 0.133 RESID 138 (A): CA 54.520 54.520 52.935 1.585 RESID 138 (A): CB 18.142 18.142 17.489 0.653 RESID 138 (A): H 7.839 7.839 7.553 0.286 RESID 139 (A): N 119.418 119.418 121.197 -1.779 RESID 139 (A): HA 4.070 4.070 4.174 -0.104 RESID 139 (A): CA 53.304 53.304 55.175 -1.871 RESID 139 (A): CB 18.856 18.856 18.331 0.526 RESID 139 (A): H 7.632 7.632 7.937 -0.305 RESID 140 (W): N 119.411 119.411 117.516 1.895 RESID 140 (W): HA 4.443 4.443 4.409 0.034 RESID 140 (W): C 169.900 169.900 177.132 -7.232 RESID 140 (W): CA 58.403 58.403 59.601 -1.198 RESID 140 (W): CB 30.053 30.053 28.880 1.173 RESID 140 (W): H 7.618 7.618 7.845 -0.227 RESID 141 (V): N 119.003 119.003 117.096 1.907 RESID 141 (V): HA 3.788 3.788 3.471 0.317 RESID 141 (V): C 177.600 177.600 177.236 0.364 RESID 141 (V): CA 62.843 62.843 63.029 -0.186 RESID 141 (V): CB 32.438 32.438 31.765 0.673 RESID 141 (V): H 7.715 7.715 7.294 0.421 RESID 142 (K): N 123.396 123.396 119.654 3.742 RESID 142 (K): HA 4.183 4.183 4.131 0.052 RESID 142 (K): CA 56.610 56.610 57.934 -1.325 RESID 142 (K): CB 32.952 32.952 32.719 0.233 RESID 142 (K): H 7.655 7.655 7.725 -0.070 RESID 143 (T): N 114.838 114.838 111.073 3.765 RESID 143 (T): HA 4.262 4.262 4.399 -0.137 RESID 143 (T): CA 61.601 61.601 62.065 -0.464 RESID 143 (T): CB 69.843 69.843 70.071 -0.228 RESID 143 (T): H 7.904 7.904 7.560 0.344 N HA C CA CB H RESID 3 (S): 0.362 ----- 0.739 -3.776 0.200 -1.031 RESID 4 (S): -2.150 -0.213 -0.307 0.586 -0.438 -0.245 RESID 5 (G): -2.120 ----- 1.874 0.234 ----- -0.528 RESID 6 (V): -0.560 -0.038 ----- 0.437 0.032 0.475 RESID 7 (T): -1.539 -0.284 ----- 1.815 -0.309 -0.183 RESID 8 (A): -0.618 -0.216 ----- -0.034 -0.924 0.052 RESID 9 (E): 0.672 -0.048 -9.581 0.584 -0.118 0.127 RESID 10 (Q): 2.851 -0.382 -0.381 -0.854 0.266 -0.660 RESID 11 (M): 2.719 -0.436 0.569 0.173 -0.682 0.297 RESID 12 (Q): 0.904 -0.202 0.551 0.660 -0.975 -0.030 RESID 13 (E): 0.222 -0.124 -8.639 1.177 -0.440 -0.469 RESID 14 (F): 0.262 0.412 1.260 -2.071 -1.518 -0.229 RESID 15 (K): 1.625 2.012 0.014 -0.206 0.766 0.707 RESID 16 (Q): -0.883 0.315 -8.471 -0.132 0.361 0.591 RESID 17 (S): -0.825 0.075 -1.723 -0.422 -0.305 0.042 RESID 18 (F): 6.619 -1.218 -0.099 4.259 1.867 0.717 RESID 19 (D): -6.876 0.066 0.257 -0.222 -0.353 0.092 RESID 20 (A): -2.049 -0.039 -9.290 -0.053 -0.444 -0.309 RESID 21 (F): 1.800 -0.354 0.065 2.366 -0.057 -0.313 RESID 22 (D): 1.600 -0.656 1.805 -1.344 -3.369 -0.459 RESID 23 (G): 0.755 ----- -0.492 2.779 ----- -1.030 RESID 24 (N): -5.073 -0.077 1.276 -1.050 -1.989 -0.476 RESID 25 (H): -1.568 -0.252 -0.369 0.291 -2.837 -0.675 RESID 26 (D): -5.150 -0.099 ----- -2.678 1.767 -0.711 RESID 27 (G): 5.552 ----- -0.438 0.525 ----- 1.582 RESID 28 (I): 2.845 0.179 2.276 -1.796 2.400 -0.048 RESID 29 (L): 1.012 0.521 1.215 -0.814 -5.074 0.079 RESID 30 (D): 4.922 -0.234 -2.013 -0.009 -3.526 -0.012 RESID 31 (K): -6.029 -0.617 -8.613 1.542 0.625 -0.453 RESID 32 (L): 2.486 0.218 -1.606 -0.580 -0.178 -0.580 RESID 33 (E): 6.658 -0.059 ----- -0.243 2.047 0.723 RESID 34 (F): -4.093 -0.201 -0.515 1.166 -2.032 0.840 RESID 35 (R): 2.144 -0.709 0.151 -0.730 -0.319 -1.432 RESID 36 (S): 0.165 -0.241 ----- -0.228 -0.191 -0.228 RESID 37 (C): 2.698 -1.035 ----- -2.639 -0.983 -0.650 RESID 38 (L): -1.357 0.117 -8.310 1.080 0.496 -0.253 RESID 39 (S): -0.757 -0.389 1.037 0.718 -0.526 0.704 RESID 40 (S): 1.866 -0.078 0.022 0.793 -0.040 -0.016 RESID 41 (M): -1.437 -0.087 -0.058 -0.122 0.806 -0.397 RESID 42 (G): 1.374 ----- 0.258 0.843 ----- 0.186 RESID 43 (L): -1.681 -0.183 -0.697 -0.855 0.445 -0.248 RESID 44 (I): -2.134 0.050 -0.176 -0.829 2.223 -0.558 RESID 45 (D): -3.769 -0.150 -0.239 0.364 -0.643 -0.320 RESID 46 (I): -1.736 -0.352 0.000 0.383 2.655 -0.428 RESID 47 (D): -0.348 0.002 -0.161 -2.010 -1.288 0.143 RESID 48 (F): 1.416 0.068 0.747 -0.389 1.174 -0.276 RESID 49 (T): -5.895 -0.128 0.900 -0.689 1.262 -0.029 RESID 50 (G): -3.511 ----- ----- -0.256 ----- -0.034 RESID 51 (G): 0.118 ----- ----- 0.227 ----- -0.320 RESID 52 (E): -2.062 -0.065 0.254 0.406 1.305 0.530 RESID 53 (D): -0.168 -0.249 -0.190 -0.248 -0.865 0.508 RESID 54 (A): 0.627 -0.091 -8.689 0.377 -0.115 0.577 RESID 55 (Q): 0.869 0.113 0.238 -0.014 -0.124 -0.922 RESID 56 (Y): 0.433 -0.059 -0.823 1.649 -0.363 0.199 RESID 57 (D): -0.242 -0.461 -0.485 -0.249 -0.313 -0.011 RESID 58 (A): -1.872 -0.125 -9.145 0.186 -0.579 -0.762 RESID 59 (I): 2.293 -0.204 0.572 0.941 0.431 -0.390 RESID 60 (Y): -1.364 -0.509 0.957 0.637 -0.602 -0.352 RESID 61 (N): 1.019 -0.250 0.469 -0.234 -0.775 -0.155 RESID 62 (N): 2.683 -0.186 ----- 0.503 -0.875 0.122 RESID 63 (V): 1.045 -0.416 ----- -0.018 -0.734 0.227 RESID 64 (T): -6.860 -0.585 2.981 2.304 1.343 -0.398 RESID 65 (K): -11.547 -0.407 -0.232 1.499 -0.585 -1.229 RESID 66 (G): -6.017 ----- 1.121 -0.252 ----- -0.297 RESID 67 (E): -0.588 -0.280 0.851 1.168 -1.240 -0.424 RESID 68 (N): -1.839 -0.263 -0.580 0.316 -1.953 0.013 RESID 69 (G): -2.860 ----- -1.313 -0.727 ----- -1.451 RESID 70 (V): 3.318 -0.660 0.142 2.009 1.817 0.888 RESID 71 (S): 3.050 -0.030 -0.986 -0.094 0.288 0.343 RESID 72 (F): 3.234 -0.827 -0.375 0.924 -0.214 0.173 RESID 73 (D): -3.438 -0.270 1.181 0.165 -0.288 0.825 RESID 74 (N): 1.493 0.179 0.171 -0.953 -1.304 -0.493 RESID 75 (Y): 4.922 -0.320 -1.078 0.202 0.336 0.053 RESID 76 (V): 0.204 -1.106 -0.975 -0.001 0.105 0.557 RESID 77 (Q): -0.997 -0.623 0.558 0.814 -0.804 -1.168 RESID 78 (Y): 0.787 -0.263 0.161 0.443 -1.018 -0.019 RESID 79 (M): -1.652 -0.212 -8.480 -3.450 -2.080 -0.474 RESID 80 (K): 0.274 -0.439 -1.250 -0.055 0.010 -0.127 RESID 81 (E): 0.297 -0.333 -0.959 -0.765 0.472 -0.256 RESID 82 (K): -0.298 0.003 ----- -1.613 -0.507 -0.118 RESID 83 (N): 0.409 0.160 0.794 -1.660 0.634 -0.093 RESID 84 (D): 2.605 0.089 ----- -1.808 0.041 0.296 RESID 85 (E): 2.130 0.066 ----- -1.267 0.128 -0.063 RESID 86 (N): 0.617 -0.248 ----- -0.637 0.136 0.325 RESID 87 (P): ----- -0.047 ----- -0.873 -0.007 ----- RESID 88 (S): -1.958 ----- ----- -0.570 0.750 -0.115 RESID 89 (P): ----- -0.156 1.284 1.829 1.679 ----- RESID 90 (E): -1.787 0.087 0.002 0.040 0.708 -0.373 RESID 91 (Q): 2.141 0.084 0.205 -0.048 1.084 -0.221 RESID 92 (L): -1.711 -0.037 -0.322 -0.524 -0.471 -0.031 RESID 93 (N): 1.886 -0.141 0.023 0.529 0.088 0.280 RESID 94 (E): 0.376 -0.177 0.250 1.294 0.036 0.110 RESID 95 (I): 0.048 0.053 0.552 0.514 1.529 -0.823 RESID 96 (F): 2.243 0.046 -0.443 -1.906 0.103 0.607 RESID 97 (S): -0.820 -0.114 0.476 0.471 0.046 0.101 RESID 98 (T): -2.649 -0.020 0.498 -0.373 -0.341 -0.147 RESID 99 (I): -0.104 -0.012 -1.200 -0.730 0.272 -0.342 RESID 100 (A): 1.965 -0.295 ----- 0.596 0.316 0.023 RESID 101 (A): -0.444 0.104 ----- 0.353 0.769 -0.293 RESID 102 (G): -2.519 ----- 0.066 0.415 ----- -0.302 RESID 103 (K): 0.379 -0.206 1.021 1.335 -1.069 -0.020 RESID 104 (D): 0.237 -0.012 -0.422 -0.036 -0.236 -0.195 RESID 105 (S): -2.479 -0.108 0.385 -1.452 0.755 -0.443 RESID 106 (I): -7.909 0.483 ----- -2.064 1.686 0.403 RESID 107 (T): ----- 0.007 ----- 0.180 0.737 ----- RESID 108 (E): 0.565 0.006 ----- -0.225 0.739 0.217 RESID 109 (T): 1.814 -0.158 ----- 0.830 -0.049 -0.211 RESID 110 (D): 3.578 -0.414 ----- 1.546 -0.466 -0.103 RESID 111 (M): 1.962 -0.683 ----- 1.784 0.274 0.056 RESID 112 (Q): 2.108 -0.262 ----- 0.703 -0.025 -0.180 RESID 113 (K): 1.898 -0.171 ----- 1.922 0.105 0.577 RESID 114 (A): -0.697 -0.139 -0.392 0.063 0.877 0.025 RESID 115 (G): 24.967 ----- 1.294 0.450 ----- -0.020 RESID 116 (M): -0.694 -0.225 -0.457 1.620 0.309 0.166 RESID 117 (S): -0.293 -0.110 -0.660 -0.226 0.581 -0.176 RESID 118 (A): -2.218 -0.149 -8.828 0.429 -0.820 -0.024 RESID 119 (E): -0.338 -0.083 -9.254 1.097 0.630 0.102 RESID 120 (Q): 2.126 -0.295 -0.646 0.817 -0.174 0.010 RESID 121 (I): 0.154 -0.209 ----- 2.302 1.337 0.414 RESID 122 (E): -0.468 -0.256 -0.012 0.016 -0.308 -0.328 RESID 123 (Y): 0.872 -0.298 0.148 0.282 -1.175 -0.032 RESID 124 (V): 2.969 -0.277 -7.098 0.375 -0.112 -0.404 RESID 125 (K): -1.801 -0.820 ----- -0.373 -0.323 -0.327 RESID 126 (A): -1.568 -0.158 -0.138 -0.993 0.204 -0.054 RESID 127 (N): -2.213 0.154 -2.156 0.007 2.455 -0.969 RESID 128 (L): 2.165 -0.198 ----- 2.644 0.504 0.054 RESID 129 (P): ----- 0.149 0.384 -1.036 2.031 ----- RESID 130 (Q): 3.150 0.350 ----- -1.201 1.539 0.190 RESID 131 (K): 5.298 -0.233 0.791 0.899 2.681 0.474 RESID 132 (G): 10.279 ----- ----- ----- ----- -0.326 RESID 133 (D): ----- ----- ----- -1.412 -0.357 ----- RESID 134 (G): 2.393 ----- ----- 0.215 ----- -0.190 RESID 135 (Y): ----- 0.042 0.749 0.938 0.426 ----- RESID 136 (D): 1.943 0.196 -3.320 -2.857 -0.359 0.053 RESID 137 (Y): 7.408 0.085 0.134 -1.679 1.206 -1.019 RESID 138 (A): 4.312 0.133 ----- 1.585 0.653 0.286 RESID 139 (A): -1.779 -0.104 ----- -1.871 0.526 -0.305 RESID 140 (W): 1.895 0.034 -7.232 -1.198 1.173 -0.227 RESID 141 (V): 1.907 0.317 0.364 -0.186 0.673 0.421 RESID 142 (K): 3.742 0.052 ----- -1.325 0.233 -0.070 RESID 143 (T): 3.765 -0.137 ----- -0.464 -0.228 0.344 DATA CS_STAT_INFO N RMS: 3.707 ppm Count: 135 Average Difference: -0.356 +/- 3.704 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 145 Average Difference: 0.115 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 3.196 ppm Count: 104 Average Difference: 0.982 +/- 3.056 ppm DATA CS_STAT_INFO CA RMS: 1.234 ppm Count: 141 Average Difference: -0.011 +/- 1.238 ppm DATA CS_STAT_INFO CB RMS: 1.176 ppm Count: 129 Average Difference: -0.037 +/- 1.180 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 135 Average Difference: 0.098 +/- 0.477 ppm ############################################################################ For conformer 38: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 175.200 3.700 RESID 2 (S): CA 57.200 57.200 59.939 -2.739 RESID 3 (S): N 121.400 121.400 118.163 3.237 RESID 3 (S): C 174.700 174.700 173.450 1.250 RESID 3 (S): CA 54.500 54.500 58.212 -3.712 RESID 3 (S): CB 63.800 63.800 62.801 0.999 RESID 3 (S): H 7.600 7.600 8.002 -0.402 RESID 4 (S): N 118.232 118.232 119.798 -1.566 RESID 4 (S): HA 4.352 4.352 4.550 -0.198 RESID 4 (S): C 175.000 175.000 175.519 -0.519 RESID 4 (S): CA 58.739 58.739 57.683 1.056 RESID 4 (S): CB 63.735 63.735 63.794 -0.059 RESID 4 (S): H 8.245 8.245 8.058 0.187 RESID 5 (G): N 111.015 111.015 116.471 -5.456 RESID 5 (G): C 175.900 175.900 173.570 2.330 RESID 5 (G): CA 45.178 45.178 44.650 0.528 RESID 5 (G): H 8.282 8.282 8.837 -0.555 RESID 6 (V): N 119.582 119.582 121.446 -1.864 RESID 6 (V): HA 4.336 4.336 4.446 -0.110 RESID 6 (V): CA 61.360 61.360 60.653 0.707 RESID 6 (V): CB 33.324 33.324 34.476 -1.152 RESID 6 (V): H 7.829 7.829 7.670 0.159 RESID 7 (T): N 118.152 118.152 120.756 -2.604 RESID 7 (T): HA 4.319 4.319 4.360 -0.041 RESID 7 (T): CA 61.162 61.162 61.295 -0.133 RESID 7 (T): CB 71.098 71.098 70.397 0.701 RESID 7 (T): H 8.366 8.366 8.270 0.096 RESID 8 (A): N 124.443 124.443 129.085 -4.642 RESID 8 (A): HA 4.013 4.013 4.170 -0.157 RESID 8 (A): CA 55.321 55.321 54.506 0.815 RESID 8 (A): CB 17.954 17.954 18.730 -0.775 RESID 8 (A): H 8.796 8.796 8.886 -0.090 RESID 9 (E): N 118.606 118.606 118.573 0.033 RESID 9 (E): HA 3.922 3.922 4.000 -0.078 RESID 9 (E): C 169.300 169.300 178.523 -9.223 RESID 9 (E): CA 60.093 60.093 59.506 0.587 RESID 9 (E): CB 28.933 28.933 29.516 -0.583 RESID 9 (E): H 8.646 8.646 7.945 0.701 RESID 10 (Q): N 121.225 121.225 119.348 1.877 RESID 10 (Q): HA 3.693 3.693 4.258 -0.565 RESID 10 (Q): C 177.800 177.800 178.982 -1.182 RESID 10 (Q): CA 58.328 58.328 58.666 -0.339 RESID 10 (Q): CB 28.672 28.672 28.728 -0.056 RESID 10 (Q): H 7.685 7.685 7.655 0.030 RESID 11 (M): N 118.608 118.608 117.633 0.975 RESID 11 (M): HA 4.312 4.312 4.755 -0.443 RESID 11 (M): C 178.800 178.800 177.831 0.969 RESID 11 (M): CA 57.764 57.764 58.000 -0.236 RESID 11 (M): CB 30.911 30.911 31.948 -1.037 RESID 11 (M): H 8.346 8.346 8.094 0.252 RESID 12 (Q): N 118.886 118.886 118.848 0.038 RESID 12 (Q): HA 4.054 4.054 4.219 -0.165 RESID 12 (Q): C 178.500 178.500 177.720 0.780 RESID 12 (Q): CA 58.776 58.776 58.366 0.410 RESID 12 (Q): CB 28.168 28.168 29.575 -1.407 RESID 12 (Q): H 7.737 7.737 7.914 -0.177 RESID 13 (E): N 121.503 121.503 121.578 -0.075 RESID 13 (E): HA 4.057 4.057 4.137 -0.080 RESID 13 (E): C 170.100 170.100 178.777 -8.677 RESID 13 (E): CA 59.477 59.477 59.333 0.144 RESID 13 (E): CB 29.118 29.118 29.768 -0.650 RESID 13 (E): H 7.614 7.614 7.994 -0.380 RESID 14 (F): N 119.656 119.656 119.417 0.239 RESID 14 (F): HA 5.120 5.120 4.523 0.597 RESID 14 (F): C 178.400 178.400 177.398 1.002 RESID 14 (F): CA 57.878 57.878 60.331 -2.453 RESID 14 (F): CB 37.830 37.830 38.758 -0.928 RESID 14 (F): H 8.661 8.661 8.810 -0.149 RESID 15 (K): N 121.752 121.752 120.437 1.315 RESID 15 (K): HA 4.030 4.030 3.103 0.927 RESID 15 (K): C 177.600 177.600 177.843 -0.243 RESID 15 (K): CA 59.095 59.095 59.749 -0.654 RESID 15 (K): CB 32.008 32.008 31.682 0.326 RESID 15 (K): H 8.620 8.620 7.501 1.119 RESID 16 (Q): N 117.648 117.648 119.199 -1.551 RESID 16 (Q): HA 4.132 4.132 3.857 0.275 RESID 16 (Q): C 169.500 169.500 178.246 -8.746 RESID 16 (Q): CA 59.172 59.172 59.272 -0.100 RESID 16 (Q): CB 28.548 28.548 28.549 -0.001 RESID 16 (Q): H 7.994 7.994 7.883 0.111 RESID 17 (S): N 115.990 115.990 116.112 -0.122 RESID 17 (S): HA 4.353 4.353 4.309 0.044 RESID 17 (S): C 175.100 175.100 177.159 -2.059 RESID 17 (S): CA 61.404 61.404 61.971 -0.567 RESID 17 (S): CB 62.851 62.851 63.447 -0.595 RESID 17 (S): H 8.238 8.238 8.221 0.017 RESID 18 (F): N 124.236 124.236 119.922 4.314 RESID 18 (F): HA 3.626 3.626 4.838 -1.212 RESID 18 (F): C 177.400 177.400 177.074 0.326 RESID 18 (F): CA 62.408 62.408 58.820 3.588 RESID 18 (F): CB 40.164 40.164 38.184 1.980 RESID 18 (F): H 8.605 8.605 8.350 0.255 RESID 19 (D): N 116.393 116.393 122.824 -6.431 RESID 19 (D): HA 4.297 4.297 4.393 -0.096 RESID 19 (D): C 178.900 178.900 178.538 0.362 RESID 19 (D): CA 57.151 57.151 57.680 -0.529 RESID 19 (D): CB 40.100 40.100 40.159 -0.059 RESID 19 (D): H 8.539 8.539 8.477 0.062 RESID 20 (A): N 121.291 121.291 121.501 -0.210 RESID 20 (A): HA 3.865 3.865 3.992 -0.127 RESID 20 (A): C 169.300 169.300 178.129 -8.829 RESID 20 (A): CA 54.443 54.443 54.410 0.033 RESID 20 (A): CB 17.830 17.830 18.384 -0.555 RESID 20 (A): H 7.600 7.600 8.035 -0.435 RESID 21 (F): N 114.007 114.007 117.652 -3.645 RESID 21 (F): HA 4.287 4.287 4.512 -0.225 RESID 21 (F): C 175.000 175.000 176.730 -1.730 RESID 21 (F): CA 59.469 59.469 59.815 -0.346 RESID 21 (F): CB 39.508 39.508 40.136 -0.628 RESID 21 (F): H 7.308 7.308 7.891 -0.583 RESID 22 (D): N 122.514 122.514 116.515 5.999 RESID 22 (D): HA 4.402 4.402 4.934 -0.532 RESID 22 (D): C 177.500 177.500 176.163 1.337 RESID 22 (D): CA 52.146 52.146 52.976 -0.830 RESID 22 (D): CB 38.170 38.170 42.888 -4.718 RESID 22 (D): H 7.356 7.356 8.453 -1.097 RESID 23 (G): N 111.760 111.760 105.938 5.822 RESID 23 (G): C 174.300 174.300 174.815 -0.515 RESID 23 (G): CA 47.327 47.327 46.212 1.115 RESID 23 (G): H 7.578 7.578 8.011 -0.433 RESID 24 (N): N 113.459 113.459 117.354 -3.895 RESID 24 (N): HA 4.578 4.578 4.760 -0.182 RESID 24 (N): C 175.100 175.100 176.791 -1.691 RESID 24 (N): CA 50.900 50.900 53.551 -2.651 RESID 24 (N): CB 36.737 36.737 39.833 -3.096 RESID 24 (N): H 7.506 7.506 7.935 -0.429 RESID 25 (H): N 115.226 115.226 117.829 -2.603 RESID 25 (H): HA 4.194 4.194 4.242 -0.048 RESID 25 (H): C 174.100 174.100 174.835 -0.735 RESID 25 (H): CA 56.193 56.193 58.419 -2.226 RESID 25 (H): CB 26.312 26.312 28.752 -2.440 RESID 25 (H): H 7.567 7.567 8.359 -0.792 RESID 26 (D): N 118.449 118.449 116.750 1.699 RESID 26 (D): HA 4.650 4.650 4.776 -0.126 RESID 26 (D): CA 53.145 53.145 54.548 -1.403 RESID 26 (D): CB 40.831 40.831 43.311 -2.480 RESID 26 (D): H 8.209 8.209 8.438 -0.229 RESID 27 (G): N 113.412 113.412 109.764 3.648 RESID 27 (G): C 172.600 172.600 172.729 -0.129 RESID 27 (G): CA 45.746 45.746 45.263 0.483 RESID 27 (G): H 10.418 10.418 8.554 1.864 RESID 28 (I): N 117.354 117.354 113.263 4.091 RESID 28 (I): HA 4.773 4.773 4.404 0.369 RESID 28 (I): C 175.500 175.500 172.779 2.721 RESID 28 (I): CA 58.674 58.674 58.464 0.210 RESID 28 (I): CB 42.992 42.992 41.420 1.572 RESID 28 (I): H 7.656 7.656 7.522 0.134 RESID 29 (L): N 126.371 126.371 120.299 6.072 RESID 29 (L): HA 5.405 5.405 4.905 0.500 RESID 29 (L): C 176.000 176.000 175.166 0.834 RESID 29 (L): CA 52.435 52.435 53.036 -0.601 RESID 29 (L): CB 41.776 41.776 46.855 -5.079 RESID 29 (L): H 8.920 8.920 8.441 0.479 RESID 30 (D): N 125.973 125.973 121.737 4.236 RESID 30 (D): HA 4.658 4.658 4.604 0.054 RESID 30 (D): C 174.700 174.700 176.745 -2.045 RESID 30 (D): CA 52.633 52.633 54.102 -1.469 RESID 30 (D): CB 40.606 40.606 42.830 -2.224 RESID 30 (D): H 9.230 9.230 8.753 0.477 RESID 31 (K): N 116.128 116.128 123.628 -7.500 RESID 31 (K): HA 3.583 3.583 4.013 -0.430 RESID 31 (K): C 170.100 170.100 178.453 -8.353 RESID 31 (K): CA 60.769 60.769 59.226 1.543 RESID 31 (K): CB 33.070 33.070 32.450 0.620 RESID 31 (K): H 8.140 8.140 8.594 -0.454 RESID 32 (L): N 120.781 120.781 118.534 2.247 RESID 32 (L): HA 4.126 4.126 3.828 0.298 RESID 32 (L): C 177.500 177.500 178.805 -1.305 RESID 32 (L): CA 57.668 57.668 57.223 0.445 RESID 32 (L): CB 41.405 41.405 41.920 -0.515 RESID 32 (L): H 8.005 8.005 8.466 -0.461 RESID 33 (E): N 124.356 124.356 119.712 4.644 RESID 33 (E): HA 4.113 4.113 4.100 0.013 RESID 33 (E): CA 59.037 59.037 58.330 0.707 RESID 33 (E): CB 31.189 31.189 29.344 1.845 RESID 33 (E): H 8.790 8.790 8.293 0.497 RESID 34 (F): N 118.327 118.327 120.797 -2.470 RESID 34 (F): HA 4.300 4.300 4.101 0.199 RESID 34 (F): C 176.500 176.500 177.027 -0.527 RESID 34 (F): CA 59.766 59.766 60.508 -0.742 RESID 34 (F): CB 36.975 36.975 39.051 -2.076 RESID 34 (F): H 9.487 9.487 8.405 1.082 RESID 35 (R): N 121.806 121.806 118.728 3.078 RESID 35 (R): HA 3.118 3.118 3.712 -0.594 RESID 35 (R): C 178.700 178.700 178.470 0.230 RESID 35 (R): CA 59.739 59.739 59.915 -0.176 RESID 35 (R): CB 29.600 29.600 29.355 0.245 RESID 35 (R): H 7.099 7.099 7.963 -0.864 RESID 36 (S): N 115.789 115.789 116.765 -0.976 RESID 36 (S): HA 3.957 3.957 4.045 -0.088 RESID 36 (S): CA 61.673 61.673 61.167 0.506 RESID 36 (S): CB 62.650 62.650 62.798 -0.148 RESID 36 (S): H 7.690 7.690 7.781 -0.091 RESID 37 (C): N 123.683 123.683 121.364 2.319 RESID 37 (C): HA 2.067 2.067 2.435 -0.368 RESID 37 (C): CA 61.148 61.148 63.428 -2.280 RESID 37 (C): CB 26.027 26.027 26.962 -0.935 RESID 37 (C): H 7.528 7.528 7.592 -0.064 RESID 38 (L): N 117.642 117.642 118.929 -1.287 RESID 38 (L): HA 3.701 3.701 3.851 -0.150 RESID 38 (L): C 170.300 170.300 178.487 -8.187 RESID 38 (L): CA 58.198 58.198 57.798 0.400 RESID 38 (L): CB 41.143 41.143 41.347 -0.204 RESID 38 (L): H 7.901 7.901 7.955 -0.054 RESID 39 (S): N 115.268 115.268 116.259 -0.991 RESID 39 (S): HA 4.118 4.118 4.630 -0.512 RESID 39 (S): C 178.300 178.300 177.616 0.684 RESID 39 (S): CA 61.488 61.488 61.481 0.007 RESID 39 (S): CB 62.551 62.551 62.850 -0.299 RESID 39 (S): H 8.344 8.344 8.165 0.179 RESID 40 (S): N 119.842 119.842 117.463 2.379 RESID 40 (S): HA 4.253 4.253 4.396 -0.143 RESID 40 (S): C 175.800 175.800 175.821 -0.021 RESID 40 (S): CA 61.687 61.687 60.711 0.976 RESID 40 (S): CB 63.050 63.050 63.350 -0.300 RESID 40 (S): H 7.900 7.900 8.292 -0.392 RESID 41 (M): N 117.799 117.799 119.568 -1.769 RESID 41 (M): HA 4.427 4.427 4.468 -0.041 RESID 41 (M): C 176.200 176.200 176.325 -0.125 RESID 41 (M): CA 56.154 56.154 56.306 -0.152 RESID 41 (M): CB 34.320 34.320 33.755 0.565 RESID 41 (M): H 7.364 7.364 7.837 -0.473 RESID 42 (G): N 107.942 107.942 107.092 0.850 RESID 42 (G): C 175.100 175.100 174.712 0.388 RESID 42 (G): CA 46.107 46.107 45.427 0.680 RESID 42 (G): H 7.741 7.741 7.776 -0.035 RESID 43 (L): N 118.548 118.548 121.124 -2.576 RESID 43 (L): HA 4.192 4.192 4.607 -0.415 RESID 43 (L): C 176.200 176.200 177.050 -0.850 RESID 43 (L): CA 55.772 55.772 56.376 -0.604 RESID 43 (L): CB 43.192 43.192 43.037 0.155 RESID 43 (L): H 7.721 7.721 8.141 -0.420 RESID 44 (I): N 112.479 112.479 111.760 0.719 RESID 44 (I): HA 4.327 4.327 4.471 -0.144 RESID 44 (I): C 174.200 174.200 173.698 0.502 RESID 44 (I): CA 58.969 58.969 59.519 -0.550 RESID 44 (I): CB 41.218 41.218 41.202 0.016 RESID 44 (I): H 7.024 7.024 7.639 -0.615 RESID 45 (D): N 123.389 123.389 122.124 1.265 RESID 45 (D): HA 4.513 4.513 4.695 -0.182 RESID 45 (D): C 176.000 176.000 175.913 0.087 RESID 45 (D): CA 54.284 54.284 52.568 1.716 RESID 45 (D): CB 41.201 41.201 44.139 -2.938 RESID 45 (D): H 8.424 8.424 8.160 0.264 RESID 46 (I): N 121.098 121.098 117.613 3.485 RESID 46 (I): HA 3.875 3.875 3.903 -0.028 RESID 46 (I): C 175.500 175.500 176.131 -0.631 RESID 46 (I): CA 61.644 61.644 62.561 -0.917 RESID 46 (I): CB 38.912 38.912 37.593 1.319 RESID 46 (I): H 7.972 7.972 8.233 -0.261 RESID 47 (D): N 123.479 123.479 119.918 3.561 RESID 47 (D): HA 4.530 4.530 4.386 0.144 RESID 47 (D): C 176.000 176.000 175.139 0.861 RESID 47 (D): CA 53.801 53.801 54.760 -0.959 RESID 47 (D): CB 41.216 41.216 39.936 1.280 RESID 47 (D): H 8.138 8.138 8.420 -0.282 RESID 48 (F): N 122.260 122.260 119.107 3.153 RESID 48 (F): HA 4.534 4.534 4.381 0.153 RESID 48 (F): C 176.400 176.400 175.646 0.754 RESID 48 (F): CA 58.067 58.067 58.129 -0.062 RESID 48 (F): CB 39.188 39.188 39.049 0.139 RESID 48 (F): H 8.174 8.174 7.502 0.672 RESID 49 (T): N 115.040 115.040 120.334 -5.294 RESID 49 (T): HA 4.188 4.188 4.353 -0.165 RESID 49 (T): C 175.500 175.500 174.285 1.215 RESID 49 (T): CA 62.578 62.578 64.386 -1.808 RESID 49 (T): CB 69.866 69.866 68.473 1.393 RESID 49 (T): H 8.251 8.251 8.319 -0.068 RESID 50 (G): N 111.084 111.084 116.738 -5.654 RESID 50 (G): CA 45.502 45.502 45.728 -0.226 RESID 50 (G): H 7.848 7.848 9.224 -1.376 RESID 51 (G): N 109.185 109.185 110.017 -0.832 RESID 51 (G): CA 45.027 45.027 44.410 0.617 RESID 51 (G): H 8.053 8.053 8.296 -0.243 RESID 52 (E): N 121.293 121.293 118.714 2.579 RESID 52 (E): HA 4.180 4.180 4.070 0.110 RESID 52 (E): C 176.300 176.300 176.379 -0.079 RESID 52 (E): CA 56.886 56.886 57.963 -1.077 RESID 52 (E): CB 30.180 30.180 28.732 1.448 RESID 52 (E): H 8.283 8.283 8.853 -0.570 RESID 53 (D): N 123.950 123.950 115.459 8.491 RESID 53 (D): HA 4.619 4.619 4.520 0.099 RESID 53 (D): C 176.200 176.200 176.577 -0.377 RESID 53 (D): CA 54.205 54.205 54.435 -0.230 RESID 53 (D): CB 41.734 41.734 40.288 1.446 RESID 53 (D): H 8.653 8.653 8.520 0.134 RESID 54 (A): N 125.053 125.053 121.848 3.205 RESID 54 (A): HA 4.090 4.090 4.194 -0.104 RESID 54 (A): C 170.500 170.500 179.288 -8.788 RESID 54 (A): CA 55.025 55.025 53.934 1.091 RESID 54 (A): CB 18.681 18.681 18.327 0.354 RESID 54 (A): H 8.274 8.274 8.185 0.089 RESID 55 (Q): N 119.004 119.004 120.036 -1.032 RESID 55 (Q): HA 4.059 4.059 3.919 0.140 RESID 55 (Q): C 178.700 178.700 178.188 0.512 RESID 55 (Q): CA 58.824 58.824 58.927 -0.103 RESID 55 (Q): CB 28.216 28.216 28.551 -0.335 RESID 55 (Q): H 8.223 8.223 7.644 0.579 RESID 56 (Y): N 120.546 120.546 120.218 0.328 RESID 56 (Y): HA 4.151 4.151 4.000 0.151 RESID 56 (Y): C 176.600 176.600 177.454 -0.854 RESID 56 (Y): CA 60.802 60.802 61.239 -0.437 RESID 56 (Y): CB 37.560 37.560 38.378 -0.818 RESID 56 (Y): H 8.210 8.210 8.789 -0.579 RESID 57 (D): N 119.988 119.988 119.970 0.018 RESID 57 (D): HA 3.835 3.835 4.457 -0.622 RESID 57 (D): C 178.100 178.100 178.306 -0.206 RESID 57 (D): CA 58.013 58.013 58.650 -0.637 RESID 57 (D): CB 40.070 40.070 40.313 -0.243 RESID 57 (D): H 8.399 8.399 8.108 0.291 RESID 58 (A): N 120.051 120.051 121.719 -1.668 RESID 58 (A): HA 4.055 4.055 4.386 -0.331 RESID 58 (A): C 170.300 170.300 179.471 -9.171 RESID 58 (A): CA 55.069 55.069 54.808 0.261 RESID 58 (A): CB 17.960 17.960 18.721 -0.761 RESID 58 (A): H 7.311 7.311 8.140 -0.829 RESID 59 (I): N 120.713 120.713 119.104 1.609 RESID 59 (I): HA 3.673 3.673 3.621 0.052 RESID 59 (I): C 177.900 177.900 177.314 0.586 RESID 59 (I): CA 65.433 65.433 64.647 0.786 RESID 59 (I): CB 38.891 38.891 37.790 1.101 RESID 59 (I): H 7.491 7.491 7.320 0.171 RESID 60 (Y): N 120.054 120.054 121.203 -1.149 RESID 60 (Y): HA 3.616 3.616 3.795 -0.179 RESID 60 (Y): C 178.300 178.300 177.206 1.094 RESID 60 (Y): CA 62.789 62.789 61.923 0.866 RESID 60 (Y): CB 37.908 37.908 38.145 -0.237 RESID 60 (Y): H 8.579 8.579 8.663 -0.084 RESID 61 (N): N 118.196 118.196 115.695 2.501 RESID 61 (N): HA 4.069 4.069 4.231 -0.162 RESID 61 (N): C 177.400 177.400 176.554 0.846 RESID 61 (N): CA 56.137 56.137 56.147 -0.010 RESID 61 (N): CB 37.892 37.892 38.369 -0.477 RESID 61 (N): H 8.423 8.423 8.648 -0.225 RESID 62 (N): N 119.601 119.601 116.330 3.271 RESID 62 (N): HA 4.386 4.386 4.559 -0.173 RESID 62 (N): CA 55.792 55.792 54.964 0.828 RESID 62 (N): CB 38.785 38.785 39.441 -0.655 RESID 62 (N): H 7.842 7.842 7.638 0.204 RESID 63 (V): N 119.736 119.736 119.143 0.593 RESID 63 (V): HA 3.578 3.578 3.851 -0.273 RESID 63 (V): CA 65.435 65.435 64.860 0.575 RESID 63 (V): CB 31.940 31.940 32.413 -0.473 RESID 63 (V): H 8.236 8.236 8.177 0.059 RESID 64 (T): N 106.873 106.873 112.756 -5.883 RESID 64 (T): HA 3.741 3.741 4.495 -0.754 RESID 64 (T): C 176.700 176.700 173.900 2.800 RESID 64 (T): CA 63.553 63.553 60.450 3.103 RESID 64 (T): CB 69.964 69.964 67.633 2.331 RESID 64 (T): H 7.489 7.489 7.803 -0.314 RESID 65 (K): N 117.048 117.048 126.762 -9.714 RESID 65 (K): HA 3.834 3.834 4.363 -0.529 RESID 65 (K): C 176.900 176.900 177.342 -0.442 RESID 65 (K): CA 57.080 57.080 55.398 1.682 RESID 65 (K): CB 30.114 30.114 30.426 -0.312 RESID 65 (K): H 7.486 7.486 7.933 -0.447 RESID 66 (G): N 105.864 105.864 113.421 -7.557 RESID 66 (G): C 175.300 175.300 174.125 1.175 RESID 66 (G): CA 45.113 45.113 45.811 -0.698 RESID 66 (G): H 7.916 7.916 8.384 -0.468 RESID 67 (E): N 120.432 120.432 121.830 -1.398 RESID 67 (E): HA 4.199 4.199 4.429 -0.230 RESID 67 (E): C 175.900 175.900 174.937 0.963 RESID 67 (E): CA 56.148 56.148 55.023 1.125 RESID 67 (E): CB 30.096 30.096 31.643 -1.547 RESID 67 (E): H 7.497 7.497 8.071 -0.574 RESID 68 (N): N 119.053 119.053 119.363 -0.310 RESID 68 (N): HA 4.684 4.684 4.706 -0.022 RESID 68 (N): C 174.600 174.600 174.334 0.266 RESID 68 (N): CA 53.020 53.020 52.472 0.548 RESID 68 (N): CB 37.355 37.355 40.109 -2.755 RESID 68 (N): H 8.575 8.575 8.546 0.029 RESID 69 (G): N 110.097 110.097 112.102 -2.005 RESID 69 (G): C 171.800 171.800 172.918 -1.118 RESID 69 (G): CA 43.903 43.903 44.703 -0.800 RESID 69 (G): H 7.195 7.195 8.032 -0.837 RESID 70 (V): N 121.816 121.816 117.709 4.107 RESID 70 (V): HA 3.542 3.542 4.288 -0.746 RESID 70 (V): C 175.200 175.200 175.027 0.173 RESID 70 (V): CA 62.807 62.807 61.554 1.253 RESID 70 (V): CB 32.625 32.625 29.905 2.720 RESID 70 (V): H 9.166 9.166 7.966 1.200 RESID 71 (S): N 124.469 124.469 122.925 1.544 RESID 71 (S): HA 4.719 4.719 4.558 0.161 RESID 71 (S): C 174.700 174.700 175.704 -1.004 RESID 71 (S): CA 56.645 56.645 55.726 0.919 RESID 71 (S): CB 65.072 65.072 65.638 -0.566 RESID 71 (S): H 8.748 8.748 7.603 1.145 RESID 72 (F): N 123.011 123.011 119.167 3.844 RESID 72 (F): HA 3.637 3.637 4.135 -0.498 RESID 72 (F): C 176.800 176.800 177.689 -0.889 RESID 72 (F): CA 61.722 61.722 62.769 -1.047 RESID 72 (F): CB 38.009 38.009 38.648 -0.639 RESID 72 (F): H 9.167 9.167 8.883 0.284 RESID 73 (D): N 116.787 116.787 118.180 -1.393 RESID 73 (D): HA 3.941 3.941 4.438 -0.497 RESID 73 (D): C 178.900 178.900 178.290 0.610 RESID 73 (D): CA 57.564 57.564 57.015 0.549 RESID 73 (D): CB 40.400 40.400 41.333 -0.933 RESID 73 (D): H 8.256 8.256 8.117 0.139 RESID 74 (N): N 119.445 119.445 119.124 0.321 RESID 74 (N): HA 4.452 4.452 4.334 0.118 RESID 74 (N): C 177.600 177.600 177.749 -0.149 RESID 74 (N): CA 55.282 55.282 55.991 -0.709 RESID 74 (N): CB 37.071 37.071 38.206 -1.135 RESID 74 (N): H 7.566 7.566 7.673 -0.107 RESID 75 (Y): N 125.730 125.730 121.147 4.583 RESID 75 (Y): HA 3.835 3.835 4.093 -0.258 RESID 75 (Y): C 176.200 176.200 177.737 -1.537 RESID 75 (Y): CA 62.040 62.040 61.472 0.568 RESID 75 (Y): CB 38.956 38.956 38.341 0.615 RESID 75 (Y): H 8.566 8.566 8.304 0.262 RESID 76 (V): N 119.563 119.563 118.361 1.202 RESID 76 (V): HA 2.514 2.514 3.455 -0.941 RESID 76 (V): C 177.100 177.100 178.358 -1.258 RESID 76 (V): CA 66.698 66.698 66.257 0.441 RESID 76 (V): CB 31.477 31.477 31.214 0.263 RESID 76 (V): H 8.183 8.183 7.573 0.610 RESID 77 (Q): N 116.604 116.604 117.042 -0.438 RESID 77 (Q): HA 3.666 3.666 4.321 -0.655 RESID 77 (Q): C 177.700 177.700 177.426 0.274 RESID 77 (Q): CA 58.942 58.942 58.213 0.729 RESID 77 (Q): CB 28.026 28.026 28.733 -0.707 RESID 77 (Q): H 7.252 7.252 8.268 -1.016 RESID 78 (Y): N 119.637 119.637 119.790 -0.153 RESID 78 (Y): HA 4.089 4.089 4.407 -0.318 RESID 78 (Y): C 177.300 177.300 176.865 0.435 RESID 78 (Y): CA 61.104 61.104 60.465 0.639 RESID 78 (Y): CB 38.676 38.676 39.334 -0.658 RESID 78 (Y): H 7.546 7.546 7.675 -0.129 RESID 79 (M): N 117.108 117.108 120.022 -2.914 RESID 79 (M): HA 3.733 3.733 3.940 -0.207 RESID 79 (M): C 169.500 169.500 177.709 -8.209 RESID 79 (M): CA 55.881 55.881 57.137 -1.256 RESID 79 (M): CB 31.061 31.061 32.737 -1.676 RESID 79 (M): H 8.167 8.167 8.852 -0.685 RESID 80 (K): N 120.568 120.568 119.960 0.608 RESID 80 (K): HA 3.958 3.958 3.978 -0.020 RESID 80 (K): C 178.100 178.100 178.771 -0.671 RESID 80 (K): CA 58.844 58.844 60.440 -1.596 RESID 80 (K): CB 32.027 32.027 32.257 -0.230 RESID 80 (K): H 8.287 8.287 8.267 0.020 RESID 81 (E): N 119.434 119.434 118.765 0.669 RESID 81 (E): HA 3.987 3.987 4.019 -0.032 RESID 81 (E): C 178.400 178.400 179.497 -1.097 RESID 81 (E): CA 58.205 58.205 59.542 -1.337 RESID 81 (E): CB 29.297 29.297 29.042 0.255 RESID 81 (E): H 7.466 7.466 8.240 -0.774 RESID 82 (K): N 119.075 119.075 115.864 3.211 RESID 82 (K): HA 3.944 3.944 4.083 -0.139 RESID 82 (K): CA 56.567 56.567 56.779 -0.212 RESID 82 (K): CB 31.055 31.055 31.906 -0.851 RESID 82 (K): H 7.665 7.665 7.557 0.108 RESID 83 (N): N 118.984 118.984 118.628 0.356 RESID 83 (N): HA 4.533 4.533 4.576 -0.043 RESID 83 (N): C 177.400 177.400 176.922 0.478 RESID 83 (N): CA 54.286 54.286 55.331 -1.045 RESID 83 (N): CB 39.094 39.094 38.919 0.175 RESID 83 (N): H 7.873 7.873 7.946 -0.073 RESID 84 (D): N 121.016 121.016 120.766 0.250 RESID 84 (D): HA 4.482 4.482 4.355 0.127 RESID 84 (D): CA 54.956 54.956 56.902 -1.946 RESID 84 (D): CB 40.994 40.994 40.966 0.028 RESID 84 (D): H 7.934 7.934 8.350 -0.416 RESID 85 (E): N 120.466 120.466 117.792 2.674 RESID 85 (E): HA 4.107 4.107 4.065 0.042 RESID 85 (E): CA 56.722 56.722 57.803 -1.081 RESID 85 (E): CB 30.231 30.231 30.109 0.122 RESID 85 (E): H 7.866 7.866 7.632 0.234 RESID 86 (N): N 120.117 120.117 118.589 1.528 RESID 86 (N): HA 4.752 4.752 5.056 -0.304 RESID 86 (N): CA 51.239 51.239 50.397 0.842 RESID 86 (N): CB 38.680 38.680 39.333 -0.653 RESID 86 (N): H 8.025 8.025 7.649 0.376 RESID 87 (P): HA 4.358 4.358 4.622 -0.264 RESID 87 (P): CA 62.726 62.726 62.759 -0.033 RESID 87 (P): CB 31.865 31.865 32.562 -0.697 RESID 88 (S): N 117.728 117.728 116.746 0.982 RESID 88 (S): CA 56.104 56.104 56.122 -0.018 RESID 88 (S): CB 63.529 63.529 63.074 0.455 RESID 88 (S): H 8.127 8.127 8.970 -0.843 RESID 89 (P): HA 4.118 4.118 4.617 -0.499 RESID 89 (P): C 178.100 178.100 176.876 1.224 RESID 89 (P): CA 65.267 65.267 62.580 2.687 RESID 89 (P): CB 31.768 31.768 30.678 1.090 RESID 90 (E): N 118.598 118.598 120.412 -1.814 RESID 90 (E): HA 4.013 4.013 4.003 0.010 RESID 90 (E): C 178.500 178.500 177.916 0.584 RESID 90 (E): CA 59.204 59.204 59.177 0.027 RESID 90 (E): CB 29.188 29.188 28.044 1.144 RESID 90 (E): H 8.457 8.457 8.162 0.295 RESID 91 (Q): N 120.629 120.629 120.335 0.294 RESID 91 (Q): HA 4.060 4.060 3.981 0.079 RESID 91 (Q): C 178.200 178.200 178.003 0.197 RESID 91 (Q): CA 57.928 57.928 58.549 -0.621 RESID 91 (Q): CB 28.938 28.938 28.462 0.476 RESID 91 (Q): H 7.823 7.823 8.169 -0.346 RESID 92 (L): N 120.262 120.262 116.688 3.574 RESID 92 (L): HA 3.701 3.701 3.750 -0.049 RESID 92 (L): C 177.700 177.700 178.722 -1.022 RESID 92 (L): CA 57.184 57.184 57.474 -0.290 RESID 92 (L): CB 41.137 41.137 40.906 0.232 RESID 92 (L): H 7.962 7.962 7.873 0.089 RESID 93 (N): N 117.378 117.378 116.842 0.536 RESID 93 (N): HA 4.401 4.401 4.573 -0.172 RESID 93 (N): C 177.600 177.600 177.351 0.249 RESID 93 (N): CA 56.630 56.630 56.435 0.195 RESID 93 (N): CB 38.732 38.732 38.748 -0.016 RESID 93 (N): H 8.258 8.258 8.151 0.107 RESID 94 (E): N 120.196 120.196 119.190 1.006 RESID 94 (E): HA 4.032 4.032 4.213 -0.181 RESID 94 (E): C 178.800 178.800 179.034 -0.234 RESID 94 (E): CA 59.097 59.097 58.307 0.790 RESID 94 (E): CB 29.446 29.446 29.735 -0.290 RESID 94 (E): H 7.732 7.732 7.817 -0.085 RESID 95 (I): N 120.690 120.690 121.870 -1.180 RESID 95 (I): HA 3.746 3.746 3.684 0.062 RESID 95 (I): C 178.500 178.500 177.319 1.181 RESID 95 (I): CA 64.361 64.361 63.595 0.766 RESID 95 (I): CB 38.351 38.351 37.695 0.656 RESID 95 (I): H 7.655 7.655 7.952 -0.297 RESID 96 (F): N 119.593 119.593 117.170 2.423 RESID 96 (F): HA 4.208 4.208 4.005 0.203 RESID 96 (F): C 177.500 177.500 177.942 -0.442 RESID 96 (F): CA 58.841 58.841 60.599 -1.758 RESID 96 (F): CB 37.592 37.592 38.006 -0.414 RESID 96 (F): H 8.372 8.372 8.095 0.277 RESID 97 (S): N 113.979 113.979 112.998 0.981 RESID 97 (S): HA 4.131 4.131 4.299 -0.168 RESID 97 (S): C 175.900 175.900 175.963 -0.063 RESID 97 (S): CA 61.348 61.348 61.079 0.269 RESID 97 (S): CB 63.133 63.133 63.122 0.011 RESID 97 (S): H 8.066 8.066 8.009 0.057 RESID 98 (T): N 114.590 114.590 114.861 -0.271 RESID 98 (T): HA 4.218 4.218 4.367 -0.149 RESID 98 (T): C 176.000 176.000 176.123 -0.123 RESID 98 (T): CA 64.178 64.178 63.222 0.956 RESID 98 (T): CB 69.359 69.359 69.784 -0.425 RESID 98 (T): H 7.558 7.558 7.763 -0.204 RESID 99 (I): N 119.971 119.971 116.607 3.364 RESID 99 (I): HA 4.022 4.022 4.120 -0.098 RESID 99 (I): C 176.200 176.200 177.206 -1.006 RESID 99 (I): CA 62.832 62.832 63.003 -0.171 RESID 99 (I): CB 38.723 38.723 38.023 0.701 RESID 99 (I): H 7.710 7.710 7.945 -0.235 RESID 100 (A): N 124.270 124.270 122.340 1.930 RESID 100 (A): HA 4.118 4.118 3.938 0.180 RESID 100 (A): CA 52.661 52.661 51.893 0.768 RESID 100 (A): CB 18.923 18.923 18.080 0.843 RESID 100 (A): H 8.022 8.022 7.382 0.640 RESID 101 (A): N 121.274 121.274 121.609 -0.335 RESID 101 (A): HA 4.109 4.109 3.964 0.145 RESID 101 (A): CA 53.408 53.408 52.903 0.506 RESID 101 (A): CB 18.232 18.232 16.975 1.257 RESID 101 (A): H 7.453 7.453 7.966 -0.513 RESID 102 (G): N 108.895 108.895 111.800 -2.905 RESID 102 (G): C 174.400 174.400 174.237 0.163 RESID 102 (G): CA 45.494 45.494 44.971 0.523 RESID 102 (G): H 8.505 8.505 8.170 0.335 RESID 103 (K): N 120.273 120.273 120.751 -0.478 RESID 103 (K): HA 4.492 4.492 4.511 -0.019 RESID 103 (K): C 176.400 176.400 175.801 0.599 RESID 103 (K): CA 55.928 55.928 54.873 1.055 RESID 103 (K): CB 33.927 33.927 33.725 0.202 RESID 103 (K): H 7.840 7.840 7.515 0.325 RESID 104 (D): N 120.706 120.706 121.157 -0.451 RESID 104 (D): HA 4.499 4.499 4.535 -0.036 RESID 104 (D): C 175.300 175.300 175.814 -0.514 RESID 104 (D): CA 54.989 54.989 55.592 -0.603 RESID 104 (D): CB 41.292 41.292 41.336 -0.044 RESID 104 (D): H 8.533 8.533 8.564 -0.031 RESID 105 (S): N 111.957 111.957 113.326 -1.369 RESID 105 (S): HA 4.798 4.798 4.778 0.020 RESID 105 (S): C 174.400 174.400 172.987 1.413 RESID 105 (S): CA 57.085 57.085 57.523 -0.438 RESID 105 (S): CB 64.825 64.825 66.866 -2.041 RESID 105 (S): H 7.593 7.593 7.562 0.031 RESID 106 (I): N 117.998 117.998 123.266 -5.268 RESID 106 (I): HA 4.881 4.881 4.491 0.390 RESID 106 (I): CA 58.828 58.828 61.075 -2.247 RESID 106 (I): CB 41.368 41.368 39.835 1.533 RESID 106 (I): H 8.603 8.603 8.903 -0.300 RESID 107 (T): HA 4.861 4.861 4.848 0.013 RESID 107 (T): CA 59.889 59.889 59.707 0.182 RESID 107 (T): CB 72.297 72.297 71.892 0.405 RESID 108 (E): N 122.308 122.308 121.647 0.661 RESID 108 (E): HA 3.977 3.977 4.051 -0.074 RESID 108 (E): CA 60.890 60.890 59.711 1.179 RESID 108 (E): CB 29.526 29.526 28.858 0.668 RESID 108 (E): H 9.466 9.466 9.059 0.407 RESID 109 (T): N 115.054 115.054 115.767 -0.713 RESID 109 (T): HA 3.996 3.996 4.039 -0.043 RESID 109 (T): CA 66.447 66.447 66.087 0.360 RESID 109 (T): CB 68.440 68.440 68.589 -0.149 RESID 109 (T): H 8.056 8.056 7.717 0.339 RESID 110 (D): N 122.782 122.782 121.133 1.649 RESID 110 (D): HA 4.239 4.239 4.634 -0.395 RESID 110 (D): CA 57.660 57.660 56.828 0.832 RESID 110 (D): CB 41.009 41.009 41.267 -0.259 RESID 110 (D): H 7.724 7.724 7.846 -0.122 RESID 111 (M): N 118.815 118.815 118.518 0.297 RESID 111 (M): HA 3.697 3.697 4.062 -0.365 RESID 111 (M): CA 60.349 60.349 59.596 0.752 RESID 111 (M): CB 34.330 34.330 33.031 1.299 RESID 111 (M): H 7.838 7.838 8.117 -0.279 RESID 112 (Q): N 119.936 119.936 117.098 2.838 RESID 112 (Q): HA 4.003 4.003 4.193 -0.190 RESID 112 (Q): CA 58.941 58.941 57.871 1.070 RESID 112 (Q): CB 28.308 28.308 27.861 0.447 RESID 112 (Q): H 8.306 8.306 8.412 -0.106 RESID 113 (K): N 122.060 122.060 120.835 1.225 RESID 113 (K): HA 3.978 3.978 4.075 -0.097 RESID 113 (K): CA 58.991 58.991 57.948 1.043 RESID 113 (K): CB 32.169 32.169 32.046 0.123 RESID 113 (K): H 8.372 8.372 7.619 0.753 RESID 114 (A): N 119.673 119.673 119.011 0.662 RESID 114 (A): HA 4.253 4.253 4.287 -0.034 RESID 114 (A): C 177.400 177.400 177.379 0.021 RESID 114 (A): CA 52.116 52.116 51.982 0.134 RESID 114 (A): CB 19.202 19.202 18.454 0.748 RESID 114 (A): H 7.403 7.403 7.743 -0.340 RESID 115 (G): N 131.200 131.200 107.322 23.878 RESID 115 (G): C 175.300 175.300 174.839 0.461 RESID 115 (G): CA 45.484 45.484 45.538 -0.054 RESID 115 (G): H 7.735 7.735 7.280 0.455 RESID 116 (M): N 118.811 118.811 119.074 -0.263 RESID 116 (M): HA 4.225 4.225 4.366 -0.141 RESID 116 (M): C 175.600 175.600 175.882 -0.282 RESID 116 (M): CA 56.950 56.950 54.078 2.872 RESID 116 (M): CB 33.851 33.851 33.547 0.304 RESID 116 (M): H 7.489 7.489 7.997 -0.508 RESID 117 (S): N 118.393 118.393 118.037 0.356 RESID 117 (S): HA 4.374 4.374 4.300 0.074 RESID 117 (S): C 174.800 174.800 175.459 -0.659 RESID 117 (S): CA 56.930 56.930 59.225 -2.295 RESID 117 (S): CB 65.623 65.623 63.105 2.518 RESID 117 (S): H 8.537 8.537 8.388 0.149 RESID 118 (A): N 124.185 124.185 130.696 -6.511 RESID 118 (A): HA 3.946 3.946 3.956 -0.010 RESID 118 (A): C 170.200 170.200 179.367 -9.167 RESID 118 (A): CA 55.627 55.627 55.308 0.319 RESID 118 (A): CB 17.964 17.964 18.643 -0.679 RESID 118 (A): H 8.824 8.824 8.803 0.021 RESID 119 (E): N 117.484 117.484 117.078 0.406 RESID 119 (E): HA 3.954 3.954 3.892 0.062 RESID 119 (E): C 169.700 169.700 178.828 -9.128 RESID 119 (E): CA 60.016 60.016 59.571 0.445 RESID 119 (E): CB 28.990 28.990 28.693 0.297 RESID 119 (E): H 8.747 8.747 8.773 -0.026 RESID 120 (Q): N 121.575 121.575 118.558 3.017 RESID 120 (Q): HA 3.932 3.932 4.235 -0.303 RESID 120 (Q): C 177.900 177.900 177.929 -0.029 RESID 120 (Q): CA 59.022 59.022 57.949 1.073 RESID 120 (Q): CB 28.870 28.870 28.666 0.204 RESID 120 (Q): H 7.716 7.716 7.544 0.172 RESID 121 (I): N 120.829 120.829 121.473 -0.644 RESID 121 (I): HA 3.511 3.511 3.625 -0.114 RESID 121 (I): CA 65.948 65.948 65.731 0.217 RESID 121 (I): CB 38.026 38.026 37.544 0.482 RESID 121 (I): H 8.282 8.282 8.071 0.211 RESID 122 (E): N 119.183 119.183 120.205 -1.022 RESID 122 (E): HA 3.760 3.760 3.838 -0.078 RESID 122 (E): C 178.900 178.900 178.739 0.161 RESID 122 (E): CA 59.188 59.188 59.804 -0.616 RESID 122 (E): CB 28.963 28.963 29.220 -0.257 RESID 122 (E): H 8.192 8.192 7.746 0.446 RESID 123 (Y): N 120.766 120.766 117.237 3.529 RESID 123 (Y): HA 4.010 4.010 4.308 -0.298 RESID 123 (Y): C 177.700 177.700 178.216 -0.516 RESID 123 (Y): CA 61.797 61.797 59.695 2.102 RESID 123 (Y): CB 37.919 37.919 38.058 -0.139 RESID 123 (Y): H 7.637 7.637 7.256 0.381 RESID 124 (V): N 122.269 122.269 119.905 2.364 RESID 124 (V): HA 3.139 3.139 3.659 -0.520 RESID 124 (V): C 170.900 170.900 178.565 -7.665 RESID 124 (V): CA 67.172 67.172 66.181 0.991 RESID 124 (V): CB 31.308 31.308 31.128 0.180 RESID 124 (V): H 7.976 7.976 8.256 -0.280 RESID 125 (K): N 117.140 117.140 117.847 -0.707 RESID 125 (K): HA 3.189 3.189 4.122 -0.933 RESID 125 (K): CA 58.878 58.878 58.406 0.472 RESID 125 (K): CB 32.179 32.179 32.103 0.076 RESID 125 (K): H 7.967 7.967 7.990 -0.023 RESID 126 (A): N 118.076 118.076 120.810 -2.734 RESID 126 (A): HA 4.174 4.174 4.353 -0.179 RESID 126 (A): C 178.500 178.500 178.182 0.318 RESID 126 (A): CA 52.910 52.910 53.896 -0.986 RESID 126 (A): CB 19.425 19.425 19.169 0.255 RESID 126 (A): H 7.386 7.386 7.919 -0.533 RESID 127 (N): N 114.608 114.608 116.289 -1.681 RESID 127 (N): HA 4.647 4.647 4.702 -0.055 RESID 127 (N): C 173.900 173.900 176.488 -2.588 RESID 127 (N): CA 54.749 54.749 53.693 1.056 RESID 127 (N): CB 41.696 41.696 39.680 2.016 RESID 127 (N): H 7.276 7.276 7.676 -0.400 RESID 128 (L): N 122.909 122.909 119.955 2.954 RESID 128 (L): HA 4.529 4.529 3.898 0.631 RESID 128 (L): CA 53.867 53.867 57.673 -3.806 RESID 128 (L): CB 41.539 41.539 39.174 2.365 RESID 128 (L): H 7.985 7.985 7.893 0.092 RESID 129 (P): HA 4.448 4.448 4.095 0.353 RESID 129 (P): C 177.500 177.500 176.072 1.428 RESID 129 (P): CA 62.193 62.193 64.338 -2.145 RESID 129 (P): CB 32.142 32.142 31.025 1.117 RESID 130 (Q): N 122.257 122.257 123.399 -1.142 RESID 130 (Q): HA 4.110 4.110 4.033 0.077 RESID 130 (Q): CA 56.201 56.201 57.224 -1.023 RESID 130 (Q): CB 30.013 30.013 28.757 1.256 RESID 130 (Q): H 8.493 8.493 8.675 -0.182 RESID 131 (K): N 125.905 125.905 128.642 -2.737 RESID 131 (K): HA 4.181 4.181 4.555 -0.374 RESID 131 (K): C 176.400 176.400 176.755 -0.355 RESID 131 (K): CA 56.137 56.137 55.625 0.512 RESID 131 (K): CB 35.078 35.078 33.025 2.054 RESID 131 (K): H 8.180 8.180 7.901 0.279 RESID 132 (G): N 123.073 123.073 115.643 7.430 RESID 132 (G): H 8.071 8.071 8.900 -0.829 RESID 133 (D): CA 54.013 54.013 52.742 1.271 RESID 133 (D): CB 40.622 40.622 43.061 -2.439 RESID 134 (G): N 108.689 108.689 107.536 1.153 RESID 134 (G): CA 45.194 45.194 44.601 0.593 RESID 134 (G): H 7.729 7.729 7.654 0.075 RESID 135 (Y): HA 4.723 4.723 4.698 0.025 RESID 135 (Y): C 175.300 175.300 174.323 0.977 RESID 135 (Y): CA 58.138 58.138 56.642 1.496 RESID 135 (Y): CB 40.943 40.943 39.732 1.211 RESID 136 (D): N 122.768 122.768 125.968 -3.200 RESID 136 (D): HA 4.547 4.547 4.648 -0.101 RESID 136 (D): C 175.100 175.100 175.381 -0.281 RESID 136 (D): CA 52.882 52.882 54.490 -1.608 RESID 136 (D): CB 41.308 41.308 40.237 1.071 RESID 136 (D): H 8.737 8.737 8.698 0.039 RESID 137 (Y): N 124.052 124.052 127.840 -3.788 RESID 137 (Y): HA 4.218 4.218 4.415 -0.197 RESID 137 (Y): C 176.000 176.000 175.480 0.520 RESID 137 (Y): CA 58.786 58.786 59.872 -1.086 RESID 137 (Y): CB 38.481 38.481 38.155 0.326 RESID 137 (Y): H 7.526 7.526 8.180 -0.654 RESID 138 (A): N 124.484 124.484 123.390 1.094 RESID 138 (A): HA 3.867 3.867 4.160 -0.293 RESID 138 (A): CA 54.520 54.520 54.545 -0.025 RESID 138 (A): CB 18.142 18.142 17.741 0.401 RESID 138 (A): H 7.839 7.839 8.124 -0.285 RESID 139 (A): N 119.418 119.418 122.112 -2.694 RESID 139 (A): HA 4.070 4.070 4.090 -0.020 RESID 139 (A): CA 53.304 53.304 55.283 -1.979 RESID 139 (A): CB 18.856 18.856 18.291 0.565 RESID 139 (A): H 7.632 7.632 8.671 -1.039 RESID 140 (W): N 119.411 119.411 120.400 -0.989 RESID 140 (W): HA 4.443 4.443 4.223 0.220 RESID 140 (W): C 169.900 169.900 178.413 -8.513 RESID 140 (W): CA 58.403 58.403 61.010 -2.607 RESID 140 (W): CB 30.053 30.053 29.649 0.404 RESID 140 (W): H 7.618 7.618 7.656 -0.038 RESID 141 (V): N 119.003 119.003 118.940 0.063 RESID 141 (V): HA 3.788 3.788 3.558 0.230 RESID 141 (V): C 177.600 177.600 177.447 0.153 RESID 141 (V): CA 62.843 62.843 65.403 -2.561 RESID 141 (V): CB 32.438 32.438 31.723 0.716 RESID 141 (V): H 7.715 7.715 7.973 -0.258 RESID 142 (K): N 123.396 123.396 118.082 5.314 RESID 142 (K): HA 4.183 4.183 4.181 0.002 RESID 142 (K): CA 56.610 56.610 57.987 -1.377 RESID 142 (K): CB 32.952 32.952 32.430 0.522 RESID 142 (K): H 7.655 7.655 8.097 -0.442 RESID 143 (T): N 114.838 114.838 113.065 1.773 RESID 143 (T): HA 4.262 4.262 4.317 -0.055 RESID 143 (T): CA 61.601 61.601 63.553 -1.952 RESID 143 (T): CB 69.843 69.843 70.234 -0.391 RESID 143 (T): H 7.904 7.904 7.656 0.248 N HA C CA CB H RESID 3 (S): 3.237 ----- 1.250 -3.712 0.999 -0.402 RESID 4 (S): -1.566 -0.198 -0.519 1.056 -0.059 0.187 RESID 5 (G): -5.456 ----- 2.330 0.528 ----- -0.555 RESID 6 (V): -1.864 -0.110 ----- 0.707 -1.152 0.159 RESID 7 (T): -2.604 -0.041 ----- -0.133 0.701 0.096 RESID 8 (A): -4.642 -0.157 ----- 0.815 -0.775 -0.090 RESID 9 (E): 0.033 -0.078 -9.223 0.587 -0.583 0.701 RESID 10 (Q): 1.877 -0.565 -1.182 -0.339 -0.056 0.030 RESID 11 (M): 0.975 -0.443 0.969 -0.236 -1.037 0.252 RESID 12 (Q): 0.038 -0.165 0.780 0.410 -1.407 -0.177 RESID 13 (E): -0.075 -0.080 -8.677 0.144 -0.650 -0.380 RESID 14 (F): 0.239 0.597 1.002 -2.453 -0.928 -0.149 RESID 15 (K): 1.315 0.927 -0.243 -0.654 0.326 1.119 RESID 16 (Q): -1.551 0.275 -8.746 -0.100 -0.001 0.111 RESID 17 (S): -0.122 0.044 -2.059 -0.567 -0.595 0.017 RESID 18 (F): 4.314 -1.212 0.326 3.588 1.980 0.255 RESID 19 (D): -6.431 -0.096 0.362 -0.529 -0.059 0.062 RESID 20 (A): -0.210 -0.127 -8.829 0.033 -0.555 -0.435 RESID 21 (F): -3.645 -0.225 -1.730 -0.346 -0.628 -0.583 RESID 22 (D): 5.999 -0.532 1.337 -0.830 -4.718 -1.097 RESID 23 (G): 5.822 ----- -0.515 1.115 ----- -0.433 RESID 24 (N): -3.895 -0.182 -1.691 -2.651 -3.096 -0.429 RESID 25 (H): -2.603 -0.048 -0.735 -2.226 -2.440 -0.792 RESID 26 (D): 1.699 -0.126 ----- -1.403 -2.480 -0.229 RESID 27 (G): 3.648 ----- -0.129 0.483 ----- 1.864 RESID 28 (I): 4.091 0.369 2.721 0.210 1.572 0.134 RESID 29 (L): 6.072 0.500 0.834 -0.601 -5.079 0.479 RESID 30 (D): 4.236 0.054 -2.045 -1.469 -2.224 0.477 RESID 31 (K): -7.500 -0.430 -8.353 1.543 0.620 -0.454 RESID 32 (L): 2.247 0.298 -1.305 0.445 -0.515 -0.461 RESID 33 (E): 4.644 0.013 ----- 0.707 1.845 0.497 RESID 34 (F): -2.470 0.199 -0.527 -0.742 -2.076 1.082 RESID 35 (R): 3.078 -0.594 0.230 -0.176 0.245 -0.864 RESID 36 (S): -0.976 -0.088 ----- 0.506 -0.148 -0.091 RESID 37 (C): 2.319 -0.368 ----- -2.280 -0.935 -0.064 RESID 38 (L): -1.287 -0.150 -8.187 0.400 -0.204 -0.054 RESID 39 (S): -0.991 -0.512 0.684 0.007 -0.299 0.179 RESID 40 (S): 2.379 -0.143 -0.021 0.976 -0.300 -0.392 RESID 41 (M): -1.769 -0.041 -0.125 -0.152 0.565 -0.473 RESID 42 (G): 0.850 ----- 0.388 0.680 ----- -0.035 RESID 43 (L): -2.576 -0.415 -0.850 -0.604 0.155 -0.420 RESID 44 (I): 0.719 -0.144 0.502 -0.550 0.016 -0.615 RESID 45 (D): 1.265 -0.182 0.087 1.716 -2.938 0.264 RESID 46 (I): 3.485 -0.028 -0.631 -0.917 1.319 -0.261 RESID 47 (D): 3.561 0.144 0.861 -0.959 1.280 -0.282 RESID 48 (F): 3.153 0.153 0.754 -0.062 0.139 0.672 RESID 49 (T): -5.294 -0.165 1.215 -1.808 1.393 -0.068 RESID 50 (G): -5.654 ----- ----- -0.226 ----- -1.376 RESID 51 (G): -0.832 ----- ----- 0.617 ----- -0.243 RESID 52 (E): 2.579 0.110 -0.079 -1.077 1.448 -0.570 RESID 53 (D): 8.491 0.099 -0.377 -0.230 1.446 0.134 RESID 54 (A): 3.205 -0.104 -8.788 1.091 0.354 0.089 RESID 55 (Q): -1.032 0.140 0.512 -0.103 -0.335 0.579 RESID 56 (Y): 0.328 0.151 -0.854 -0.437 -0.818 -0.579 RESID 57 (D): 0.018 -0.622 -0.206 -0.637 -0.243 0.291 RESID 58 (A): -1.668 -0.331 -9.171 0.261 -0.761 -0.829 RESID 59 (I): 1.609 0.052 0.586 0.786 1.101 0.171 RESID 60 (Y): -1.149 -0.179 1.094 0.866 -0.237 -0.084 RESID 61 (N): 2.501 -0.162 0.846 -0.010 -0.477 -0.225 RESID 62 (N): 3.271 -0.173 ----- 0.828 -0.655 0.204 RESID 63 (V): 0.593 -0.273 ----- 0.575 -0.473 0.059 RESID 64 (T): -5.883 -0.754 2.800 3.103 2.331 -0.314 RESID 65 (K): -9.714 -0.529 -0.442 1.682 -0.312 -0.447 RESID 66 (G): -7.557 ----- 1.175 -0.698 ----- -0.468 RESID 67 (E): -1.398 -0.230 0.963 1.125 -1.547 -0.574 RESID 68 (N): -0.310 -0.022 0.266 0.548 -2.755 0.029 RESID 69 (G): -2.005 ----- -1.118 -0.800 ----- -0.837 RESID 70 (V): 4.107 -0.746 0.173 1.253 2.720 1.200 RESID 71 (S): 1.544 0.161 -1.004 0.919 -0.566 1.145 RESID 72 (F): 3.844 -0.498 -0.889 -1.047 -0.639 0.284 RESID 73 (D): -1.393 -0.497 0.610 0.549 -0.933 0.139 RESID 74 (N): 0.321 0.118 -0.149 -0.709 -1.135 -0.107 RESID 75 (Y): 4.583 -0.258 -1.537 0.568 0.615 0.262 RESID 76 (V): 1.202 -0.941 -1.258 0.441 0.263 0.610 RESID 77 (Q): -0.438 -0.655 0.274 0.729 -0.707 -1.016 RESID 78 (Y): -0.153 -0.318 0.435 0.639 -0.658 -0.129 RESID 79 (M): -2.914 -0.207 -8.209 -1.256 -1.676 -0.685 RESID 80 (K): 0.608 -0.020 -0.671 -1.596 -0.230 0.020 RESID 81 (E): 0.669 -0.032 -1.097 -1.337 0.255 -0.774 RESID 82 (K): 3.211 -0.139 ----- -0.212 -0.851 0.108 RESID 83 (N): 0.356 -0.043 0.478 -1.045 0.175 -0.073 RESID 84 (D): 0.250 0.127 ----- -1.946 0.028 -0.416 RESID 85 (E): 2.674 0.042 ----- -1.081 0.122 0.234 RESID 86 (N): 1.528 -0.304 ----- 0.842 -0.653 0.376 RESID 87 (P): ----- -0.264 ----- -0.033 -0.697 ----- RESID 88 (S): 0.982 ----- ----- -0.018 0.455 -0.843 RESID 89 (P): ----- -0.499 1.224 2.687 1.090 ----- RESID 90 (E): -1.814 0.010 0.584 0.027 1.144 0.295 RESID 91 (Q): 0.294 0.079 0.197 -0.621 0.476 -0.346 RESID 92 (L): 3.574 -0.049 -1.022 -0.290 0.232 0.089 RESID 93 (N): 0.536 -0.172 0.249 0.195 -0.016 0.107 RESID 94 (E): 1.006 -0.181 -0.234 0.790 -0.290 -0.085 RESID 95 (I): -1.180 0.062 1.181 0.766 0.656 -0.297 RESID 96 (F): 2.423 0.203 -0.442 -1.758 -0.414 0.277 RESID 97 (S): 0.981 -0.168 -0.063 0.269 0.011 0.057 RESID 98 (T): -0.271 -0.149 -0.123 0.956 -0.425 -0.204 RESID 99 (I): 3.364 -0.098 -1.006 -0.171 0.701 -0.235 RESID 100 (A): 1.930 0.180 ----- 0.768 0.843 0.640 RESID 101 (A): -0.335 0.145 ----- 0.506 1.257 -0.513 RESID 102 (G): -2.905 ----- 0.163 0.523 ----- 0.335 RESID 103 (K): -0.478 -0.019 0.599 1.055 0.202 0.325 RESID 104 (D): -0.451 -0.036 -0.514 -0.603 -0.044 -0.031 RESID 105 (S): -1.369 0.020 1.413 -0.438 -2.041 0.031 RESID 106 (I): -5.268 0.390 ----- -2.247 1.533 -0.300 RESID 107 (T): ----- 0.013 ----- 0.182 0.405 ----- RESID 108 (E): 0.661 -0.074 ----- 1.179 0.668 0.407 RESID 109 (T): -0.713 -0.043 ----- 0.360 -0.149 0.339 RESID 110 (D): 1.649 -0.395 ----- 0.832 -0.259 -0.122 RESID 111 (M): 0.297 -0.365 ----- 0.752 1.299 -0.279 RESID 112 (Q): 2.838 -0.190 ----- 1.070 0.447 -0.106 RESID 113 (K): 1.225 -0.097 ----- 1.043 0.123 0.753 RESID 114 (A): 0.662 -0.034 0.021 0.134 0.748 -0.340 RESID 115 (G): 23.878 ----- 0.461 -0.054 ----- 0.455 RESID 116 (M): -0.263 -0.141 -0.282 2.872 0.304 -0.508 RESID 117 (S): 0.356 0.074 -0.659 -2.295 2.518 0.149 RESID 118 (A): -6.511 -0.010 -9.167 0.319 -0.679 0.021 RESID 119 (E): 0.406 0.062 -9.128 0.445 0.297 -0.026 RESID 120 (Q): 3.017 -0.303 -0.029 1.073 0.204 0.172 RESID 121 (I): -0.644 -0.114 ----- 0.217 0.482 0.211 RESID 122 (E): -1.022 -0.078 0.161 -0.616 -0.257 0.446 RESID 123 (Y): 3.529 -0.298 -0.516 2.102 -0.139 0.381 RESID 124 (V): 2.364 -0.520 -7.665 0.991 0.180 -0.280 RESID 125 (K): -0.707 -0.933 ----- 0.472 0.076 -0.023 RESID 126 (A): -2.734 -0.179 0.318 -0.986 0.255 -0.533 RESID 127 (N): -1.681 -0.055 -2.588 1.056 2.016 -0.400 RESID 128 (L): 2.954 0.631 ----- -3.806 2.365 0.092 RESID 129 (P): ----- 0.353 1.428 -2.145 1.117 ----- RESID 130 (Q): -1.142 0.077 ----- -1.023 1.256 -0.182 RESID 131 (K): -2.737 -0.374 -0.355 0.512 2.054 0.279 RESID 132 (G): 7.430 ----- ----- ----- ----- -0.829 RESID 133 (D): ----- ----- ----- 1.271 -2.439 ----- RESID 134 (G): 1.153 ----- ----- 0.593 ----- 0.075 RESID 135 (Y): ----- 0.025 0.977 1.496 1.211 ----- RESID 136 (D): -3.200 -0.101 -0.281 -1.608 1.071 0.039 RESID 137 (Y): -3.788 -0.197 0.520 -1.086 0.326 -0.654 RESID 138 (A): 1.094 -0.293 ----- -0.025 0.401 -0.285 RESID 139 (A): -2.694 -0.020 ----- -1.979 0.565 -1.039 RESID 140 (W): -0.989 0.220 -8.513 -2.607 0.404 -0.038 RESID 141 (V): 0.063 0.230 0.153 -2.561 0.716 -0.258 RESID 142 (K): 5.314 0.002 ----- -1.377 0.522 -0.442 RESID 143 (T): 1.773 -0.055 ----- -1.952 -0.391 0.248 DATA CS_STAT_INFO N RMS: 3.689 ppm Count: 135 Average Difference: -0.385 +/- 3.683 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 145 Average Difference: 0.088 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 3.221 ppm Count: 104 Average Difference: 1.005 +/- 3.075 ppm DATA CS_STAT_INFO CA RMS: 1.256 ppm Count: 141 Average Difference: 0.088 +/- 1.258 ppm DATA CS_STAT_INFO CB RMS: 1.259 ppm Count: 129 Average Difference: 0.048 +/- 1.263 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 135 Average Difference: 0.062 +/- 0.487 ppm ############################################################################ For conformer 39: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 173.986 4.914 RESID 2 (S): CA 57.200 57.200 58.730 -1.530 RESID 3 (S): N 121.400 121.400 121.293 0.107 RESID 3 (S): C 174.700 174.700 173.718 0.982 RESID 3 (S): CA 54.500 54.500 58.103 -3.603 RESID 3 (S): CB 63.800 63.800 64.292 -0.492 RESID 3 (S): H 7.600 7.600 8.448 -0.848 RESID 4 (S): N 118.232 118.232 120.754 -2.522 RESID 4 (S): HA 4.352 4.352 4.627 -0.275 RESID 4 (S): C 175.000 175.000 175.351 -0.351 RESID 4 (S): CA 58.739 58.739 58.033 0.706 RESID 4 (S): CB 63.735 63.735 64.149 -0.414 RESID 4 (S): H 8.245 8.245 8.435 -0.190 RESID 5 (G): N 111.015 111.015 112.365 -1.350 RESID 5 (G): C 175.900 175.900 174.305 1.595 RESID 5 (G): CA 45.178 45.178 45.125 0.053 RESID 5 (G): H 8.282 8.282 8.705 -0.423 RESID 6 (V): N 119.582 119.582 120.290 -0.708 RESID 6 (V): HA 4.336 4.336 4.213 0.123 RESID 6 (V): CA 61.360 61.360 60.772 0.588 RESID 6 (V): CB 33.324 33.324 34.007 -0.683 RESID 6 (V): H 7.829 7.829 7.452 0.377 RESID 7 (T): N 118.152 118.152 121.491 -3.339 RESID 7 (T): HA 4.319 4.319 4.183 0.136 RESID 7 (T): CA 61.162 61.162 62.741 -1.579 RESID 7 (T): CB 71.098 71.098 70.575 0.523 RESID 7 (T): H 8.366 8.366 8.446 -0.080 RESID 8 (A): N 124.443 124.443 130.158 -5.715 RESID 8 (A): HA 4.013 4.013 4.172 -0.159 RESID 8 (A): CA 55.321 55.321 54.723 0.598 RESID 8 (A): CB 17.954 17.954 19.014 -1.060 RESID 8 (A): H 8.796 8.796 8.833 -0.037 RESID 9 (E): N 118.606 118.606 118.743 -0.137 RESID 9 (E): HA 3.922 3.922 4.018 -0.096 RESID 9 (E): C 169.300 169.300 178.980 -9.680 RESID 9 (E): CA 60.093 60.093 59.432 0.661 RESID 9 (E): CB 28.933 28.933 29.025 -0.092 RESID 9 (E): H 8.646 8.646 8.239 0.407 RESID 10 (Q): N 121.225 121.225 119.677 1.548 RESID 10 (Q): HA 3.693 3.693 4.222 -0.529 RESID 10 (Q): C 177.800 177.800 178.623 -0.823 RESID 10 (Q): CA 58.328 58.328 58.839 -0.511 RESID 10 (Q): CB 28.672 28.672 28.712 -0.040 RESID 10 (Q): H 7.685 7.685 7.838 -0.153 RESID 11 (M): N 118.608 118.608 117.310 1.298 RESID 11 (M): HA 4.312 4.312 4.784 -0.472 RESID 11 (M): C 178.800 178.800 177.919 0.881 RESID 11 (M): CA 57.764 57.764 57.887 -0.123 RESID 11 (M): CB 30.911 30.911 31.823 -0.912 RESID 11 (M): H 8.346 8.346 8.014 0.332 RESID 12 (Q): N 118.886 118.886 119.278 -0.392 RESID 12 (Q): HA 4.054 4.054 4.164 -0.110 RESID 12 (Q): C 178.500 178.500 177.692 0.808 RESID 12 (Q): CA 58.776 58.776 58.436 0.340 RESID 12 (Q): CB 28.168 28.168 29.985 -1.817 RESID 12 (Q): H 7.737 7.737 7.994 -0.257 RESID 13 (E): N 121.503 121.503 121.659 -0.156 RESID 13 (E): HA 4.057 4.057 4.112 -0.055 RESID 13 (E): C 170.100 170.100 178.743 -8.643 RESID 13 (E): CA 59.477 59.477 59.391 0.087 RESID 13 (E): CB 29.118 29.118 29.740 -0.622 RESID 13 (E): H 7.614 7.614 8.052 -0.438 RESID 14 (F): N 119.656 119.656 119.168 0.488 RESID 14 (F): HA 5.120 5.120 4.395 0.725 RESID 14 (F): C 178.400 178.400 177.351 1.049 RESID 14 (F): CA 57.878 57.878 60.767 -2.889 RESID 14 (F): CB 37.830 37.830 38.678 -0.848 RESID 14 (F): H 8.661 8.661 8.871 -0.210 RESID 15 (K): N 121.752 121.752 120.060 1.692 RESID 15 (K): HA 4.030 4.030 2.993 1.037 RESID 15 (K): C 177.600 177.600 178.305 -0.705 RESID 15 (K): CA 59.095 59.095 58.563 0.532 RESID 15 (K): CB 32.008 32.008 31.152 0.856 RESID 15 (K): H 8.620 8.620 7.554 1.066 RESID 16 (Q): N 117.648 117.648 117.605 0.043 RESID 16 (Q): HA 4.132 4.132 3.904 0.228 RESID 16 (Q): C 169.500 169.500 178.494 -8.994 RESID 16 (Q): CA 59.172 59.172 58.234 0.938 RESID 16 (Q): CB 28.548 28.548 27.920 0.628 RESID 16 (Q): H 7.994 7.994 7.801 0.193 RESID 17 (S): N 115.990 115.990 116.678 -0.688 RESID 17 (S): HA 4.353 4.353 4.252 0.101 RESID 17 (S): C 175.100 175.100 176.736 -1.636 RESID 17 (S): CA 61.404 61.404 61.816 -0.412 RESID 17 (S): CB 62.851 62.851 63.442 -0.591 RESID 17 (S): H 8.238 8.238 8.164 0.074 RESID 18 (F): N 124.236 124.236 117.679 6.557 RESID 18 (F): HA 3.626 3.626 4.892 -1.266 RESID 18 (F): C 177.400 177.400 177.283 0.117 RESID 18 (F): CA 62.408 62.408 57.110 5.298 RESID 18 (F): CB 40.164 40.164 38.466 1.698 RESID 18 (F): H 8.605 8.605 8.113 0.492 RESID 19 (D): N 116.393 116.393 123.189 -6.796 RESID 19 (D): HA 4.297 4.297 4.177 0.120 RESID 19 (D): C 178.900 178.900 178.802 0.098 RESID 19 (D): CA 57.151 57.151 57.205 -0.054 RESID 19 (D): CB 40.100 40.100 40.510 -0.410 RESID 19 (D): H 8.539 8.539 8.261 0.278 RESID 20 (A): N 121.291 121.291 122.737 -1.446 RESID 20 (A): HA 3.865 3.865 3.893 -0.028 RESID 20 (A): C 169.300 169.300 178.544 -9.244 RESID 20 (A): CA 54.443 54.443 54.461 -0.018 RESID 20 (A): CB 17.830 17.830 18.111 -0.281 RESID 20 (A): H 7.600 7.600 7.888 -0.288 RESID 21 (F): N 114.007 114.007 112.098 1.909 RESID 21 (F): HA 4.287 4.287 4.736 -0.449 RESID 21 (F): C 175.000 175.000 174.695 0.305 RESID 21 (F): CA 59.469 59.469 57.001 2.468 RESID 21 (F): CB 39.508 39.508 40.034 -0.526 RESID 21 (F): H 7.308 7.308 7.746 -0.438 RESID 22 (D): N 122.514 122.514 121.424 1.090 RESID 22 (D): HA 4.402 4.402 4.907 -0.505 RESID 22 (D): C 177.500 177.500 175.358 2.142 RESID 22 (D): CA 52.146 52.146 53.434 -1.288 RESID 22 (D): CB 38.170 38.170 40.806 -2.636 RESID 22 (D): H 7.356 7.356 7.815 -0.459 RESID 23 (G): N 111.760 111.760 110.218 1.542 RESID 23 (G): C 174.300 174.300 174.524 -0.224 RESID 23 (G): CA 47.327 47.327 44.352 2.975 RESID 23 (G): H 7.578 7.578 8.344 -0.766 RESID 24 (N): N 113.459 113.459 119.978 -6.519 RESID 24 (N): HA 4.578 4.578 4.823 -0.245 RESID 24 (N): C 175.100 175.100 173.493 1.607 RESID 24 (N): CA 50.900 50.900 52.056 -1.156 RESID 24 (N): CB 36.737 36.737 39.069 -2.332 RESID 24 (N): H 7.506 7.506 8.097 -0.591 RESID 25 (H): N 115.226 115.226 114.591 0.635 RESID 25 (H): HA 4.194 4.194 4.401 -0.207 RESID 25 (H): C 174.100 174.100 174.040 0.060 RESID 25 (H): CA 56.193 56.193 55.935 0.258 RESID 25 (H): CB 26.312 26.312 28.930 -2.618 RESID 25 (H): H 7.567 7.567 8.007 -0.440 RESID 26 (D): N 118.449 118.449 123.472 -5.023 RESID 26 (D): HA 4.650 4.650 4.831 -0.181 RESID 26 (D): CA 53.145 53.145 55.112 -1.967 RESID 26 (D): CB 40.831 40.831 39.224 1.607 RESID 26 (D): H 8.209 8.209 8.812 -0.603 RESID 27 (G): N 113.412 113.412 106.993 6.419 RESID 27 (G): C 172.600 172.600 172.278 0.322 RESID 27 (G): CA 45.746 45.746 44.635 1.111 RESID 27 (G): H 10.418 10.418 8.771 1.647 RESID 28 (I): N 117.354 117.354 118.459 -1.105 RESID 28 (I): HA 4.773 4.773 4.610 0.163 RESID 28 (I): C 175.500 175.500 173.310 2.190 RESID 28 (I): CA 58.674 58.674 60.355 -1.681 RESID 28 (I): CB 42.992 42.992 40.144 2.848 RESID 28 (I): H 7.656 7.656 7.870 -0.214 RESID 29 (L): N 126.371 126.371 128.501 -2.130 RESID 29 (L): HA 5.405 5.405 4.876 0.529 RESID 29 (L): C 176.000 176.000 174.506 1.494 RESID 29 (L): CA 52.435 52.435 53.415 -0.980 RESID 29 (L): CB 41.776 41.776 46.242 -4.466 RESID 29 (L): H 8.920 8.920 8.660 0.260 RESID 30 (D): N 125.973 125.973 120.383 5.590 RESID 30 (D): HA 4.658 4.658 5.008 -0.350 RESID 30 (D): C 174.700 174.700 176.061 -1.361 RESID 30 (D): CA 52.633 52.633 52.444 0.189 RESID 30 (D): CB 40.606 40.606 44.235 -3.629 RESID 30 (D): H 9.230 9.230 9.194 0.036 RESID 31 (K): N 116.128 116.128 120.523 -4.395 RESID 31 (K): HA 3.583 3.583 3.704 -0.121 RESID 31 (K): C 170.100 170.100 178.633 -8.533 RESID 31 (K): CA 60.769 60.769 59.151 1.618 RESID 31 (K): CB 33.070 33.070 32.100 0.970 RESID 31 (K): H 8.140 8.140 8.304 -0.164 RESID 32 (L): N 120.781 120.781 118.146 2.635 RESID 32 (L): HA 4.126 4.126 3.906 0.220 RESID 32 (L): C 177.500 177.500 178.894 -1.394 RESID 32 (L): CA 57.668 57.668 57.869 -0.201 RESID 32 (L): CB 41.405 41.405 41.507 -0.102 RESID 32 (L): H 8.005 8.005 7.894 0.111 RESID 33 (E): N 124.356 124.356 117.263 7.093 RESID 33 (E): HA 4.113 4.113 4.251 -0.138 RESID 33 (E): CA 59.037 59.037 58.042 0.995 RESID 33 (E): CB 31.189 31.189 29.016 2.173 RESID 33 (E): H 8.790 8.790 7.902 0.888 RESID 34 (F): N 118.327 118.327 123.267 -4.940 RESID 34 (F): HA 4.300 4.300 4.498 -0.198 RESID 34 (F): C 176.500 176.500 177.213 -0.713 RESID 34 (F): CA 59.766 59.766 58.712 1.054 RESID 34 (F): CB 36.975 36.975 39.353 -2.378 RESID 34 (F): H 9.487 9.487 8.613 0.874 RESID 35 (R): N 121.806 121.806 120.081 1.725 RESID 35 (R): HA 3.118 3.118 4.009 -0.891 RESID 35 (R): C 178.700 178.700 178.029 0.671 RESID 35 (R): CA 59.739 59.739 60.794 -1.055 RESID 35 (R): CB 29.600 29.600 30.183 -0.583 RESID 35 (R): H 7.099 7.099 8.595 -1.496 RESID 36 (S): N 115.789 115.789 116.047 -0.258 RESID 36 (S): HA 3.957 3.957 4.314 -0.357 RESID 36 (S): CA 61.673 61.673 61.591 0.082 RESID 36 (S): CB 62.650 62.650 63.074 -0.424 RESID 36 (S): H 7.690 7.690 8.123 -0.433 RESID 37 (C): N 123.683 123.683 122.318 1.365 RESID 37 (C): HA 2.067 2.067 3.139 -1.073 RESID 37 (C): CA 61.148 61.148 62.889 -1.741 RESID 37 (C): CB 26.027 26.027 26.527 -0.500 RESID 37 (C): H 7.528 7.528 7.909 -0.381 RESID 38 (L): N 117.642 117.642 118.252 -0.610 RESID 38 (L): HA 3.701 3.701 3.778 -0.077 RESID 38 (L): C 170.300 170.300 178.538 -8.238 RESID 38 (L): CA 58.198 58.198 57.441 0.757 RESID 38 (L): CB 41.143 41.143 40.731 0.412 RESID 38 (L): H 7.901 7.901 8.282 -0.381 RESID 39 (S): N 115.268 115.268 113.385 1.883 RESID 39 (S): HA 4.118 4.118 4.513 -0.395 RESID 39 (S): C 178.300 178.300 176.132 2.168 RESID 39 (S): CA 61.488 61.488 60.383 1.105 RESID 39 (S): CB 62.551 62.551 63.898 -1.347 RESID 39 (S): H 8.344 8.344 7.882 0.462 RESID 40 (S): N 119.842 119.842 118.583 1.259 RESID 40 (S): HA 4.253 4.253 4.364 -0.111 RESID 40 (S): C 175.800 175.800 175.587 0.213 RESID 40 (S): CA 61.687 61.687 60.982 0.705 RESID 40 (S): CB 63.050 63.050 63.947 -0.896 RESID 40 (S): H 7.900 7.900 7.995 -0.095 RESID 41 (M): N 117.799 117.799 118.256 -0.457 RESID 41 (M): HA 4.427 4.427 4.910 -0.483 RESID 41 (M): C 176.200 176.200 178.560 -2.360 RESID 41 (M): CA 56.154 56.154 55.173 0.981 RESID 41 (M): CB 34.320 34.320 33.178 1.142 RESID 41 (M): H 7.364 7.364 7.953 -0.589 RESID 42 (G): N 107.942 107.942 110.179 -2.237 RESID 42 (G): C 175.100 175.100 174.826 0.274 RESID 42 (G): CA 46.107 46.107 47.179 -1.072 RESID 42 (G): H 7.741 7.741 8.337 -0.596 RESID 43 (L): N 118.548 118.548 113.967 4.581 RESID 43 (L): HA 4.192 4.192 3.897 0.295 RESID 43 (L): C 176.200 176.200 176.013 0.187 RESID 43 (L): CA 55.772 55.772 55.968 -0.196 RESID 43 (L): CB 43.192 43.192 40.902 2.290 RESID 43 (L): H 7.721 7.721 8.226 -0.505 RESID 44 (I): N 112.479 112.479 116.783 -4.304 RESID 44 (I): HA 4.327 4.327 4.396 -0.069 RESID 44 (I): C 174.200 174.200 174.642 -0.442 RESID 44 (I): CA 58.969 58.969 59.382 -0.413 RESID 44 (I): CB 41.218 41.218 40.333 0.885 RESID 44 (I): H 7.024 7.024 7.575 -0.551 RESID 45 (D): N 123.389 123.389 126.947 -3.558 RESID 45 (D): HA 4.513 4.513 4.747 -0.234 RESID 45 (D): C 176.000 176.000 175.967 0.033 RESID 45 (D): CA 54.284 54.284 53.311 0.973 RESID 45 (D): CB 41.201 41.201 39.586 1.615 RESID 45 (D): H 8.424 8.424 8.650 -0.226 RESID 46 (I): N 121.098 121.098 122.635 -1.537 RESID 46 (I): HA 3.875 3.875 4.070 -0.195 RESID 46 (I): C 175.500 175.500 174.573 0.927 RESID 46 (I): CA 61.644 61.644 61.068 0.576 RESID 46 (I): CB 38.912 38.912 38.019 0.893 RESID 46 (I): H 7.972 7.972 7.846 0.126 RESID 47 (D): N 123.479 123.479 119.436 4.043 RESID 47 (D): HA 4.530 4.530 4.447 0.083 RESID 47 (D): C 176.000 176.000 176.505 -0.505 RESID 47 (D): CA 53.801 53.801 55.989 -2.188 RESID 47 (D): CB 41.216 41.216 40.788 0.428 RESID 47 (D): H 8.138 8.138 7.984 0.154 RESID 48 (F): N 122.260 122.260 120.614 1.646 RESID 48 (F): HA 4.534 4.534 4.598 -0.064 RESID 48 (F): C 176.400 176.400 175.542 0.858 RESID 48 (F): CA 58.067 58.067 57.411 0.656 RESID 48 (F): CB 39.188 39.188 38.477 0.711 RESID 48 (F): H 8.174 8.174 7.587 0.587 RESID 49 (T): N 115.040 115.040 121.441 -6.401 RESID 49 (T): HA 4.188 4.188 4.143 0.045 RESID 49 (T): C 175.500 175.500 175.739 -0.239 RESID 49 (T): CA 62.578 62.578 65.023 -2.445 RESID 49 (T): CB 69.866 69.866 68.666 1.200 RESID 49 (T): H 8.251 8.251 8.296 -0.045 RESID 50 (G): N 111.084 111.084 115.894 -4.810 RESID 50 (G): CA 45.502 45.502 45.009 0.493 RESID 50 (G): H 7.848 7.848 8.799 -0.951 RESID 51 (G): N 109.185 109.185 109.409 -0.224 RESID 51 (G): CA 45.027 45.027 44.985 0.042 RESID 51 (G): H 8.053 8.053 8.185 -0.132 RESID 52 (E): N 121.293 121.293 121.050 0.243 RESID 52 (E): HA 4.180 4.180 4.095 0.085 RESID 52 (E): C 176.300 176.300 178.269 -1.969 RESID 52 (E): CA 56.886 56.886 58.688 -1.802 RESID 52 (E): CB 30.180 30.180 28.442 1.738 RESID 52 (E): H 8.283 8.283 7.851 0.432 RESID 53 (D): N 123.950 123.950 119.423 4.527 RESID 53 (D): HA 4.619 4.619 4.520 0.099 RESID 53 (D): C 176.200 176.200 177.393 -1.193 RESID 53 (D): CA 54.205 54.205 56.470 -2.265 RESID 53 (D): CB 41.734 41.734 40.391 1.343 RESID 53 (D): H 8.653 8.653 8.412 0.241 RESID 54 (A): N 125.053 125.053 122.218 2.835 RESID 54 (A): HA 4.090 4.090 4.308 -0.218 RESID 54 (A): C 170.500 170.500 179.513 -9.013 RESID 54 (A): CA 55.025 55.025 54.486 0.539 RESID 54 (A): CB 18.681 18.681 18.342 0.339 RESID 54 (A): H 8.274 8.274 8.271 0.003 RESID 55 (Q): N 119.004 119.004 117.213 1.791 RESID 55 (Q): HA 4.059 4.059 4.045 0.014 RESID 55 (Q): C 178.700 178.700 178.374 0.326 RESID 55 (Q): CA 58.824 58.824 58.522 0.303 RESID 55 (Q): CB 28.216 28.216 28.327 -0.111 RESID 55 (Q): H 8.223 8.223 8.281 -0.058 RESID 56 (Y): N 120.546 120.546 122.120 -1.574 RESID 56 (Y): HA 4.151 4.151 4.143 0.008 RESID 56 (Y): C 176.600 176.600 177.141 -0.541 RESID 56 (Y): CA 60.802 60.802 59.836 0.966 RESID 56 (Y): CB 37.560 37.560 38.079 -0.519 RESID 56 (Y): H 8.210 8.210 7.688 0.522 RESID 57 (D): N 119.988 119.988 120.277 -0.289 RESID 57 (D): HA 3.835 3.835 4.318 -0.483 RESID 57 (D): C 178.100 178.100 178.638 -0.538 RESID 57 (D): CA 58.013 58.013 58.335 -0.322 RESID 57 (D): CB 40.070 40.070 40.350 -0.280 RESID 57 (D): H 8.399 8.399 8.297 0.102 RESID 58 (A): N 120.051 120.051 121.945 -1.894 RESID 58 (A): HA 4.055 4.055 4.141 -0.086 RESID 58 (A): C 170.300 170.300 179.892 -9.592 RESID 58 (A): CA 55.069 55.069 55.097 -0.028 RESID 58 (A): CB 17.960 17.960 18.491 -0.531 RESID 58 (A): H 7.311 7.311 8.346 -1.035 RESID 59 (I): N 120.713 120.713 118.708 2.005 RESID 59 (I): HA 3.673 3.673 3.744 -0.071 RESID 59 (I): C 177.900 177.900 177.306 0.594 RESID 59 (I): CA 65.433 65.433 64.512 0.921 RESID 59 (I): CB 38.891 38.891 38.016 0.875 RESID 59 (I): H 7.491 7.491 7.666 -0.175 RESID 60 (Y): N 120.054 120.054 121.542 -1.488 RESID 60 (Y): HA 3.616 3.616 4.108 -0.492 RESID 60 (Y): C 178.300 178.300 177.056 1.244 RESID 60 (Y): CA 62.789 62.789 61.457 1.332 RESID 60 (Y): CB 37.908 37.908 38.450 -0.542 RESID 60 (Y): H 8.579 8.579 8.902 -0.323 RESID 61 (N): N 118.196 118.196 117.576 0.620 RESID 61 (N): HA 4.069 4.069 4.363 -0.294 RESID 61 (N): C 177.400 177.400 177.212 0.188 RESID 61 (N): CA 56.137 56.137 55.716 0.421 RESID 61 (N): CB 37.892 37.892 38.691 -0.799 RESID 61 (N): H 8.423 8.423 8.651 -0.228 RESID 62 (N): N 119.601 119.601 117.707 1.894 RESID 62 (N): HA 4.386 4.386 4.519 -0.133 RESID 62 (N): CA 55.792 55.792 55.556 0.236 RESID 62 (N): CB 38.785 38.785 38.571 0.214 RESID 62 (N): H 7.842 7.842 7.564 0.278 RESID 63 (V): N 119.736 119.736 119.222 0.514 RESID 63 (V): HA 3.578 3.578 3.986 -0.408 RESID 63 (V): CA 65.435 65.435 64.429 1.006 RESID 63 (V): CB 31.940 31.940 32.709 -0.769 RESID 63 (V): H 8.236 8.236 8.110 0.126 RESID 64 (T): N 106.873 106.873 111.237 -4.364 RESID 64 (T): HA 3.741 3.741 4.524 -0.783 RESID 64 (T): C 176.700 176.700 174.450 2.250 RESID 64 (T): CA 63.553 63.553 61.501 2.052 RESID 64 (T): CB 69.964 69.964 68.841 1.123 RESID 64 (T): H 7.489 7.489 7.799 -0.310 RESID 65 (K): N 117.048 117.048 125.072 -8.024 RESID 65 (K): HA 3.834 3.834 4.522 -0.688 RESID 65 (K): C 176.900 176.900 176.430 0.470 RESID 65 (K): CA 57.080 57.080 56.683 0.397 RESID 65 (K): CB 30.114 30.114 33.351 -3.237 RESID 65 (K): H 7.486 7.486 9.577 -2.091 RESID 66 (G): N 105.864 105.864 105.007 0.857 RESID 66 (G): C 175.300 175.300 173.681 1.619 RESID 66 (G): CA 45.113 45.113 45.353 -0.240 RESID 66 (G): H 7.916 7.916 8.096 -0.180 RESID 67 (E): N 120.432 120.432 122.152 -1.720 RESID 67 (E): HA 4.199 4.199 4.334 -0.135 RESID 67 (E): C 175.900 175.900 175.091 0.809 RESID 67 (E): CA 56.148 56.148 55.023 1.125 RESID 67 (E): CB 30.096 30.096 30.608 -0.512 RESID 67 (E): H 7.497 7.497 8.056 -0.559 RESID 68 (N): N 119.053 119.053 118.617 0.436 RESID 68 (N): HA 4.684 4.684 4.755 -0.071 RESID 68 (N): C 174.600 174.600 174.368 0.232 RESID 68 (N): CA 53.020 53.020 52.668 0.352 RESID 68 (N): CB 37.355 37.355 39.616 -2.261 RESID 68 (N): H 8.575 8.575 8.419 0.156 RESID 69 (G): N 110.097 110.097 112.607 -2.510 RESID 69 (G): C 171.800 171.800 173.141 -1.341 RESID 69 (G): CA 43.903 43.903 44.677 -0.774 RESID 69 (G): H 7.195 7.195 8.227 -1.032 RESID 70 (V): N 121.816 121.816 118.356 3.460 RESID 70 (V): HA 3.542 3.542 4.278 -0.736 RESID 70 (V): C 175.200 175.200 175.150 0.050 RESID 70 (V): CA 62.807 62.807 61.650 1.157 RESID 70 (V): CB 32.625 32.625 30.483 2.143 RESID 70 (V): H 9.166 9.166 8.480 0.686 RESID 71 (S): N 124.469 124.469 121.834 2.635 RESID 71 (S): HA 4.719 4.719 4.733 -0.014 RESID 71 (S): C 174.700 174.700 175.736 -1.036 RESID 71 (S): CA 56.645 56.645 56.008 0.637 RESID 71 (S): CB 65.072 65.072 64.697 0.375 RESID 71 (S): H 8.748 8.748 7.751 0.997 RESID 72 (F): N 123.011 123.011 119.901 3.110 RESID 72 (F): HA 3.637 3.637 4.455 -0.818 RESID 72 (F): C 176.800 176.800 177.797 -0.997 RESID 72 (F): CA 61.722 61.722 61.996 -0.274 RESID 72 (F): CB 38.009 38.009 38.621 -0.612 RESID 72 (F): H 9.167 9.167 8.487 0.680 RESID 73 (D): N 116.787 116.787 118.439 -1.652 RESID 73 (D): HA 3.941 3.941 4.389 -0.449 RESID 73 (D): C 178.900 178.900 178.110 0.790 RESID 73 (D): CA 57.564 57.564 56.542 1.022 RESID 73 (D): CB 40.400 40.400 40.129 0.271 RESID 73 (D): H 8.256 8.256 7.854 0.402 RESID 74 (N): N 119.445 119.445 119.000 0.445 RESID 74 (N): HA 4.452 4.452 4.408 0.044 RESID 74 (N): C 177.600 177.600 177.455 0.145 RESID 74 (N): CA 55.282 55.282 56.481 -1.200 RESID 74 (N): CB 37.071 37.071 38.294 -1.223 RESID 74 (N): H 7.566 7.566 8.440 -0.874 RESID 75 (Y): N 125.730 125.730 121.368 4.362 RESID 75 (Y): HA 3.835 3.835 4.175 -0.340 RESID 75 (Y): C 176.200 176.200 177.320 -1.120 RESID 75 (Y): CA 62.040 62.040 62.180 -0.140 RESID 75 (Y): CB 38.956 38.956 38.330 0.626 RESID 75 (Y): H 8.566 8.566 8.592 -0.026 RESID 76 (V): N 119.563 119.563 118.450 1.113 RESID 76 (V): HA 2.514 2.514 3.644 -1.130 RESID 76 (V): C 177.100 177.100 178.576 -1.476 RESID 76 (V): CA 66.698 66.698 66.029 0.669 RESID 76 (V): CB 31.477 31.477 30.682 0.795 RESID 76 (V): H 8.183 8.183 7.596 0.587 RESID 77 (Q): N 116.604 116.604 116.742 -0.138 RESID 77 (Q): HA 3.666 3.666 4.381 -0.715 RESID 77 (Q): C 177.700 177.700 177.757 -0.057 RESID 77 (Q): CA 58.942 58.942 57.447 1.495 RESID 77 (Q): CB 28.026 28.026 28.005 0.021 RESID 77 (Q): H 7.252 7.252 8.434 -1.182 RESID 78 (Y): N 119.637 119.637 120.406 -0.769 RESID 78 (Y): HA 4.089 4.089 4.369 -0.280 RESID 78 (Y): C 177.300 177.300 176.897 0.403 RESID 78 (Y): CA 61.104 61.104 60.241 0.863 RESID 78 (Y): CB 38.676 38.676 39.447 -0.771 RESID 78 (Y): H 7.546 7.546 7.605 -0.059 RESID 79 (M): N 117.108 117.108 119.427 -2.319 RESID 79 (M): HA 3.733 3.733 3.676 0.057 RESID 79 (M): C 169.500 169.500 177.777 -8.277 RESID 79 (M): CA 55.881 55.881 58.990 -3.109 RESID 79 (M): CB 31.061 31.061 32.912 -1.851 RESID 79 (M): H 8.167 8.167 8.659 -0.492 RESID 80 (K): N 120.568 120.568 119.199 1.369 RESID 80 (K): HA 3.958 3.958 3.936 0.022 RESID 80 (K): C 178.100 178.100 178.240 -0.140 RESID 80 (K): CA 58.844 58.844 59.094 -0.250 RESID 80 (K): CB 32.027 32.027 32.360 -0.333 RESID 80 (K): H 8.287 8.287 8.221 0.066 RESID 81 (E): N 119.434 119.434 116.520 2.914 RESID 81 (E): HA 3.987 3.987 4.291 -0.304 RESID 81 (E): C 178.400 178.400 178.521 -0.121 RESID 81 (E): CA 58.205 58.205 58.254 -0.049 RESID 81 (E): CB 29.297 29.297 29.885 -0.588 RESID 81 (E): H 7.466 7.466 7.874 -0.408 RESID 82 (K): N 119.075 119.075 120.634 -1.559 RESID 82 (K): HA 3.944 3.944 4.358 -0.414 RESID 82 (K): CA 56.567 56.567 56.139 0.428 RESID 82 (K): CB 31.055 31.055 31.605 -0.550 RESID 82 (K): H 7.665 7.665 8.001 -0.336 RESID 83 (N): N 118.984 118.984 118.533 0.451 RESID 83 (N): HA 4.533 4.533 4.433 0.100 RESID 83 (N): C 177.400 177.400 176.401 0.999 RESID 83 (N): CA 54.286 54.286 54.996 -0.710 RESID 83 (N): CB 39.094 39.094 38.197 0.897 RESID 83 (N): H 7.873 7.873 7.884 -0.011 RESID 84 (D): N 121.016 121.016 119.373 1.643 RESID 84 (D): HA 4.482 4.482 4.216 0.266 RESID 84 (D): CA 54.956 54.956 56.741 -1.785 RESID 84 (D): CB 40.994 40.994 39.913 1.081 RESID 84 (D): H 7.934 7.934 7.927 0.007 RESID 85 (E): N 120.466 120.466 118.164 2.302 RESID 85 (E): HA 4.107 4.107 4.129 -0.022 RESID 85 (E): CA 56.722 56.722 57.553 -0.831 RESID 85 (E): CB 30.231 30.231 29.829 0.402 RESID 85 (E): H 7.866 7.866 7.863 0.003 RESID 86 (N): N 120.117 120.117 119.395 0.722 RESID 86 (N): HA 4.752 4.752 5.078 -0.326 RESID 86 (N): CA 51.239 51.239 51.579 -0.340 RESID 86 (N): CB 38.680 38.680 38.926 -0.246 RESID 86 (N): H 8.025 8.025 7.970 0.055 RESID 87 (P): HA 4.358 4.358 4.517 -0.159 RESID 87 (P): CA 62.726 62.726 63.138 -0.412 RESID 87 (P): CB 31.865 31.865 32.354 -0.489 RESID 88 (S): N 117.728 117.728 118.947 -1.219 RESID 88 (S): CA 56.104 56.104 56.369 -0.265 RESID 88 (S): CB 63.529 63.529 62.891 0.638 RESID 88 (S): H 8.127 8.127 9.129 -1.002 RESID 89 (P): HA 4.118 4.118 4.535 -0.417 RESID 89 (P): C 178.100 178.100 176.838 1.262 RESID 89 (P): CA 65.267 65.267 63.105 2.162 RESID 89 (P): CB 31.768 31.768 30.203 1.565 RESID 90 (E): N 118.598 118.598 120.770 -2.172 RESID 90 (E): HA 4.013 4.013 3.947 0.066 RESID 90 (E): C 178.500 178.500 179.043 -0.543 RESID 90 (E): CA 59.204 59.204 59.654 -0.451 RESID 90 (E): CB 29.188 29.188 29.107 0.081 RESID 90 (E): H 8.457 8.457 8.337 0.120 RESID 91 (Q): N 120.629 120.629 118.518 2.111 RESID 91 (Q): HA 4.060 4.060 4.371 -0.311 RESID 91 (Q): C 178.200 178.200 178.523 -0.323 RESID 91 (Q): CA 57.928 57.928 58.421 -0.493 RESID 91 (Q): CB 28.938 28.938 28.329 0.609 RESID 91 (Q): H 7.823 7.823 8.330 -0.507 RESID 92 (L): N 120.262 120.262 119.700 0.562 RESID 92 (L): HA 3.701 3.701 4.084 -0.383 RESID 92 (L): C 177.700 177.700 178.337 -0.637 RESID 92 (L): CA 57.184 57.184 57.546 -0.362 RESID 92 (L): CB 41.137 41.137 41.998 -0.861 RESID 92 (L): H 7.962 7.962 8.006 -0.044 RESID 93 (N): N 117.378 117.378 114.971 2.407 RESID 93 (N): HA 4.401 4.401 4.509 -0.108 RESID 93 (N): C 177.600 177.600 176.187 1.413 RESID 93 (N): CA 56.630 56.630 55.860 0.770 RESID 93 (N): CB 38.732 38.732 38.527 0.205 RESID 93 (N): H 8.258 8.258 8.091 0.167 RESID 94 (E): N 120.196 120.196 120.281 -0.085 RESID 94 (E): HA 4.032 4.032 4.209 -0.177 RESID 94 (E): C 178.800 178.800 178.242 0.558 RESID 94 (E): CA 59.097 59.097 58.590 0.507 RESID 94 (E): CB 29.446 29.446 30.237 -0.791 RESID 94 (E): H 7.732 7.732 7.625 0.107 RESID 95 (I): N 120.690 120.690 121.434 -0.744 RESID 95 (I): HA 3.746 3.746 3.920 -0.174 RESID 95 (I): C 178.500 178.500 177.329 1.171 RESID 95 (I): CA 64.361 64.361 62.740 1.621 RESID 95 (I): CB 38.351 38.351 37.168 1.183 RESID 95 (I): H 7.655 7.655 8.547 -0.892 RESID 96 (F): N 119.593 119.593 121.030 -1.437 RESID 96 (F): HA 4.208 4.208 3.974 0.234 RESID 96 (F): C 177.500 177.500 177.154 0.346 RESID 96 (F): CA 58.841 58.841 61.997 -3.156 RESID 96 (F): CB 37.592 37.592 38.910 -1.318 RESID 96 (F): H 8.372 8.372 8.057 0.315 RESID 97 (S): N 113.979 113.979 112.338 1.641 RESID 97 (S): HA 4.131 4.131 4.295 -0.164 RESID 97 (S): C 175.900 175.900 175.695 0.205 RESID 97 (S): CA 61.348 61.348 61.887 -0.539 RESID 97 (S): CB 63.133 63.133 63.065 0.068 RESID 97 (S): H 8.066 8.066 8.383 -0.317 RESID 98 (T): N 114.590 114.590 117.315 -2.725 RESID 98 (T): HA 4.218 4.218 4.263 -0.045 RESID 98 (T): C 176.000 176.000 175.575 0.425 RESID 98 (T): CA 64.178 64.178 65.556 -1.378 RESID 98 (T): CB 69.359 69.359 69.091 0.268 RESID 98 (T): H 7.558 7.558 7.648 -0.090 RESID 99 (I): N 119.971 119.971 120.860 -0.889 RESID 99 (I): HA 4.022 4.022 3.670 0.352 RESID 99 (I): C 176.200 176.200 176.836 -0.636 RESID 99 (I): CA 62.832 62.832 64.166 -1.334 RESID 99 (I): CB 38.723 38.723 38.003 0.720 RESID 99 (I): H 7.710 7.710 7.868 -0.158 RESID 100 (A): N 124.270 124.270 121.023 3.247 RESID 100 (A): HA 4.118 4.118 3.897 0.221 RESID 100 (A): CA 52.661 52.661 52.002 0.659 RESID 100 (A): CB 18.923 18.923 18.192 0.731 RESID 100 (A): H 8.022 8.022 7.830 0.192 RESID 101 (A): N 121.274 121.274 120.801 0.473 RESID 101 (A): HA 4.109 4.109 4.070 0.039 RESID 101 (A): CA 53.408 53.408 53.112 0.296 RESID 101 (A): CB 18.232 18.232 17.820 0.412 RESID 101 (A): H 7.453 7.453 7.950 -0.497 RESID 102 (G): N 108.895 108.895 111.831 -2.936 RESID 102 (G): C 174.400 174.400 174.299 0.101 RESID 102 (G): CA 45.494 45.494 44.980 0.514 RESID 102 (G): H 8.505 8.505 8.558 -0.053 RESID 103 (K): N 120.273 120.273 121.256 -0.983 RESID 103 (K): HA 4.492 4.492 4.642 -0.150 RESID 103 (K): C 176.400 176.400 175.761 0.639 RESID 103 (K): CA 55.928 55.928 54.658 1.270 RESID 103 (K): CB 33.927 33.927 33.737 0.190 RESID 103 (K): H 7.840 7.840 7.708 0.132 RESID 104 (D): N 120.706 120.706 120.064 0.642 RESID 104 (D): HA 4.499 4.499 4.679 -0.180 RESID 104 (D): C 175.300 175.300 176.462 -1.162 RESID 104 (D): CA 54.989 54.989 55.461 -0.472 RESID 104 (D): CB 41.292 41.292 41.442 -0.150 RESID 104 (D): H 8.533 8.533 8.593 -0.060 RESID 105 (S): N 111.957 111.957 113.333 -1.376 RESID 105 (S): HA 4.798 4.798 5.078 -0.280 RESID 105 (S): C 174.400 174.400 172.927 1.473 RESID 105 (S): CA 57.085 57.085 57.312 -0.227 RESID 105 (S): CB 64.825 64.825 67.252 -2.428 RESID 105 (S): H 7.593 7.593 7.639 -0.046 RESID 106 (I): N 117.998 117.998 122.687 -4.689 RESID 106 (I): HA 4.881 4.881 4.555 0.326 RESID 106 (I): CA 58.828 58.828 60.243 -1.415 RESID 106 (I): CB 41.368 41.368 40.689 0.679 RESID 106 (I): H 8.603 8.603 8.868 -0.265 RESID 107 (T): HA 4.861 4.861 4.896 -0.035 RESID 107 (T): CA 59.889 59.889 59.524 0.365 RESID 107 (T): CB 72.297 72.297 71.299 0.998 RESID 108 (E): N 122.308 122.308 120.739 1.569 RESID 108 (E): HA 3.977 3.977 3.953 0.024 RESID 108 (E): CA 60.890 60.890 60.674 0.216 RESID 108 (E): CB 29.526 29.526 28.333 1.193 RESID 108 (E): H 9.466 9.466 8.896 0.570 RESID 109 (T): N 115.054 115.054 116.043 -0.989 RESID 109 (T): HA 3.996 3.996 3.958 0.038 RESID 109 (T): CA 66.447 66.447 66.127 0.320 RESID 109 (T): CB 68.440 68.440 68.400 0.040 RESID 109 (T): H 8.056 8.056 7.914 0.142 RESID 110 (D): N 122.782 122.782 120.795 1.987 RESID 110 (D): HA 4.239 4.239 4.582 -0.343 RESID 110 (D): CA 57.660 57.660 56.377 1.283 RESID 110 (D): CB 41.009 41.009 41.098 -0.089 RESID 110 (D): H 7.724 7.724 7.765 -0.041 RESID 111 (M): N 118.815 118.815 119.727 -0.912 RESID 111 (M): HA 3.697 3.697 3.982 -0.285 RESID 111 (M): CA 60.349 60.349 59.489 0.860 RESID 111 (M): CB 34.330 34.330 32.685 1.645 RESID 111 (M): H 7.838 7.838 7.975 -0.137 RESID 112 (Q): N 119.936 119.936 118.029 1.907 RESID 112 (Q): HA 4.003 4.003 4.041 -0.038 RESID 112 (Q): CA 58.941 58.941 58.776 0.165 RESID 112 (Q): CB 28.308 28.308 27.898 0.410 RESID 112 (Q): H 8.306 8.306 8.721 -0.415 RESID 113 (K): N 122.060 122.060 118.561 3.499 RESID 113 (K): HA 3.978 3.978 4.077 -0.099 RESID 113 (K): CA 58.991 58.991 57.996 0.995 RESID 113 (K): CB 32.169 32.169 32.172 -0.003 RESID 113 (K): H 8.372 8.372 7.723 0.649 RESID 114 (A): N 119.673 119.673 119.145 0.528 RESID 114 (A): HA 4.253 4.253 4.356 -0.103 RESID 114 (A): C 177.400 177.400 177.742 -0.342 RESID 114 (A): CA 52.116 52.116 51.511 0.605 RESID 114 (A): CB 19.202 19.202 18.454 0.748 RESID 114 (A): H 7.403 7.403 7.528 -0.125 RESID 115 (G): N 131.200 131.200 108.124 23.076 RESID 115 (G): C 175.300 175.300 174.603 0.697 RESID 115 (G): CA 45.484 45.484 46.009 -0.525 RESID 115 (G): H 7.735 7.735 7.588 0.147 RESID 116 (M): N 118.811 118.811 118.527 0.284 RESID 116 (M): HA 4.225 4.225 4.567 -0.342 RESID 116 (M): C 175.600 175.600 176.292 -0.692 RESID 116 (M): CA 56.950 56.950 54.670 2.280 RESID 116 (M): CB 33.851 33.851 33.997 -0.146 RESID 116 (M): H 7.489 7.489 7.723 -0.234 RESID 117 (S): N 118.393 118.393 116.753 1.640 RESID 117 (S): HA 4.374 4.374 4.521 -0.147 RESID 117 (S): C 174.800 174.800 175.496 -0.696 RESID 117 (S): CA 56.930 56.930 56.767 0.163 RESID 117 (S): CB 65.623 65.623 64.187 1.436 RESID 117 (S): H 8.537 8.537 8.425 0.112 RESID 118 (A): N 124.185 124.185 131.801 -7.616 RESID 118 (A): HA 3.946 3.946 3.900 0.046 RESID 118 (A): C 170.200 170.200 178.990 -8.790 RESID 118 (A): CA 55.627 55.627 55.060 0.567 RESID 118 (A): CB 17.964 17.964 18.660 -0.696 RESID 118 (A): H 8.824 8.824 8.973 -0.149 RESID 119 (E): N 117.484 117.484 117.701 -0.217 RESID 119 (E): HA 3.954 3.954 3.833 0.121 RESID 119 (E): C 169.700 169.700 178.797 -9.097 RESID 119 (E): CA 60.016 60.016 58.922 1.094 RESID 119 (E): CB 28.990 28.990 29.181 -0.191 RESID 119 (E): H 8.747 8.747 8.331 0.416 RESID 120 (Q): N 121.575 121.575 117.487 4.088 RESID 120 (Q): HA 3.932 3.932 4.041 -0.109 RESID 120 (Q): C 177.900 177.900 178.576 -0.676 RESID 120 (Q): CA 59.022 59.022 57.900 1.122 RESID 120 (Q): CB 28.870 28.870 28.712 0.158 RESID 120 (Q): H 7.716 7.716 7.724 -0.008 RESID 121 (I): N 120.829 120.829 119.862 0.967 RESID 121 (I): HA 3.511 3.511 3.758 -0.247 RESID 121 (I): CA 65.948 65.948 65.241 0.707 RESID 121 (I): CB 38.026 38.026 37.270 0.756 RESID 121 (I): H 8.282 8.282 7.905 0.377 RESID 122 (E): N 119.183 119.183 118.992 0.191 RESID 122 (E): HA 3.760 3.760 4.072 -0.312 RESID 122 (E): C 178.900 178.900 177.951 0.949 RESID 122 (E): CA 59.188 59.188 58.289 0.899 RESID 122 (E): CB 28.963 28.963 28.825 0.138 RESID 122 (E): H 8.192 8.192 7.897 0.295 RESID 123 (Y): N 120.766 120.766 117.608 3.158 RESID 123 (Y): HA 4.010 4.010 4.463 -0.453 RESID 123 (Y): C 177.700 177.700 178.251 -0.551 RESID 123 (Y): CA 61.797 61.797 58.885 2.912 RESID 123 (Y): CB 37.919 37.919 38.652 -0.733 RESID 123 (Y): H 7.637 7.637 7.358 0.279 RESID 124 (V): N 122.269 122.269 119.482 2.787 RESID 124 (V): HA 3.139 3.139 3.610 -0.471 RESID 124 (V): C 170.900 170.900 176.837 -5.937 RESID 124 (V): CA 67.172 67.172 65.522 1.650 RESID 124 (V): CB 31.308 31.308 30.590 0.718 RESID 124 (V): H 7.976 7.976 8.713 -0.737 RESID 125 (K): N 117.140 117.140 117.549 -0.409 RESID 125 (K): HA 3.189 3.189 4.274 -1.085 RESID 125 (K): CA 58.878 58.878 58.286 0.592 RESID 125 (K): CB 32.179 32.179 32.472 -0.293 RESID 125 (K): H 7.967 7.967 8.294 -0.327 RESID 126 (A): N 118.076 118.076 123.751 -5.675 RESID 126 (A): HA 4.174 4.174 4.349 -0.175 RESID 126 (A): C 178.500 178.500 178.314 0.186 RESID 126 (A): CA 52.910 52.910 54.678 -1.768 RESID 126 (A): CB 19.425 19.425 18.662 0.763 RESID 126 (A): H 7.386 7.386 8.406 -1.020 RESID 127 (N): N 114.608 114.608 114.415 0.193 RESID 127 (N): HA 4.647 4.647 4.802 -0.155 RESID 127 (N): C 173.900 173.900 175.775 -1.875 RESID 127 (N): CA 54.749 54.749 53.279 1.470 RESID 127 (N): CB 41.696 41.696 40.038 1.658 RESID 127 (N): H 7.276 7.276 8.164 -0.888 RESID 128 (L): N 122.909 122.909 120.005 2.904 RESID 128 (L): HA 4.529 4.529 3.997 0.532 RESID 128 (L): CA 53.867 53.867 56.915 -3.048 RESID 128 (L): CB 41.539 41.539 39.575 1.964 RESID 128 (L): H 7.985 7.985 8.047 -0.062 RESID 129 (P): HA 4.448 4.448 4.124 0.324 RESID 129 (P): C 177.500 177.500 176.261 1.239 RESID 129 (P): CA 62.193 62.193 64.153 -1.960 RESID 129 (P): CB 32.142 32.142 31.325 0.817 RESID 130 (Q): N 122.257 122.257 123.388 -1.131 RESID 130 (Q): HA 4.110 4.110 4.111 -0.001 RESID 130 (Q): CA 56.201 56.201 57.397 -1.196 RESID 130 (Q): CB 30.013 30.013 28.809 1.204 RESID 130 (Q): H 8.493 8.493 8.763 -0.270 RESID 131 (K): N 125.905 125.905 123.062 2.843 RESID 131 (K): HA 4.181 4.181 4.364 -0.183 RESID 131 (K): C 176.400 176.400 175.344 1.056 RESID 131 (K): CA 56.137 56.137 55.602 0.535 RESID 131 (K): CB 35.078 35.078 32.897 2.181 RESID 131 (K): H 8.180 8.180 8.094 0.086 RESID 132 (G): N 123.073 123.073 113.668 9.405 RESID 132 (G): H 8.071 8.071 9.387 -1.316 RESID 133 (D): CA 54.013 54.013 55.444 -1.431 RESID 133 (D): CB 40.622 40.622 40.584 0.038 RESID 134 (G): N 108.689 108.689 104.364 4.325 RESID 134 (G): CA 45.194 45.194 44.553 0.641 RESID 134 (G): H 7.729 7.729 7.639 0.090 RESID 135 (Y): HA 4.723 4.723 4.462 0.261 RESID 135 (Y): C 175.300 175.300 175.035 0.265 RESID 135 (Y): CA 58.138 58.138 56.676 1.462 RESID 135 (Y): CB 40.943 40.943 37.316 3.627 RESID 136 (D): N 122.768 122.768 125.581 -2.813 RESID 136 (D): HA 4.547 4.547 4.707 -0.160 RESID 136 (D): C 175.100 175.100 176.670 -1.570 RESID 136 (D): CA 52.882 52.882 52.373 0.509 RESID 136 (D): CB 41.308 41.308 40.424 0.884 RESID 136 (D): H 8.737 8.737 8.373 0.364 RESID 137 (Y): N 124.052 124.052 128.030 -3.978 RESID 137 (Y): HA 4.218 4.218 4.568 -0.350 RESID 137 (Y): C 176.000 176.000 175.231 0.769 RESID 137 (Y): CA 58.786 58.786 60.595 -1.809 RESID 137 (Y): CB 38.481 38.481 39.106 -0.625 RESID 137 (Y): H 7.526 7.526 8.076 -0.550 RESID 138 (A): N 124.484 124.484 121.156 3.328 RESID 138 (A): HA 3.867 3.867 4.146 -0.279 RESID 138 (A): CA 54.520 54.520 52.970 1.550 RESID 138 (A): CB 18.142 18.142 17.665 0.478 RESID 138 (A): H 7.839 7.839 8.369 -0.530 RESID 139 (A): N 119.418 119.418 121.597 -2.179 RESID 139 (A): HA 4.070 4.070 4.140 -0.070 RESID 139 (A): CA 53.304 53.304 54.647 -1.343 RESID 139 (A): CB 18.856 18.856 18.487 0.369 RESID 139 (A): H 7.632 7.632 7.782 -0.150 RESID 140 (W): N 119.411 119.411 119.312 0.099 RESID 140 (W): HA 4.443 4.443 4.429 0.014 RESID 140 (W): C 169.900 169.900 177.609 -7.709 RESID 140 (W): CA 58.403 58.403 59.594 -1.191 RESID 140 (W): CB 30.053 30.053 29.847 0.206 RESID 140 (W): H 7.618 7.618 7.557 0.061 RESID 141 (V): N 119.003 119.003 117.980 1.023 RESID 141 (V): HA 3.788 3.788 3.220 0.568 RESID 141 (V): C 177.600 177.600 177.017 0.583 RESID 141 (V): CA 62.843 62.843 64.237 -1.395 RESID 141 (V): CB 32.438 32.438 31.057 1.381 RESID 141 (V): H 7.715 7.715 7.254 0.461 RESID 142 (K): N 123.396 123.396 118.238 5.158 RESID 142 (K): HA 4.183 4.183 4.142 0.041 RESID 142 (K): CA 56.610 56.610 58.134 -1.524 RESID 142 (K): CB 32.952 32.952 32.040 0.912 RESID 142 (K): H 7.655 7.655 7.934 -0.279 RESID 143 (T): N 114.838 114.838 111.739 3.099 RESID 143 (T): HA 4.262 4.262 4.357 -0.095 RESID 143 (T): CA 61.601 61.601 62.533 -0.932 RESID 143 (T): CB 69.843 69.843 71.168 -1.325 RESID 143 (T): H 7.904 7.904 7.642 0.262 N HA C CA CB H RESID 3 (S): 0.107 ----- 0.982 -3.603 -0.492 -0.848 RESID 4 (S): -2.522 -0.275 -0.351 0.706 -0.414 -0.190 RESID 5 (G): -1.350 ----- 1.595 0.053 ----- -0.423 RESID 6 (V): -0.708 0.123 ----- 0.588 -0.683 0.377 RESID 7 (T): -3.339 0.136 ----- -1.579 0.523 -0.080 RESID 8 (A): -5.715 -0.159 ----- 0.598 -1.060 -0.037 RESID 9 (E): -0.137 -0.096 -9.680 0.661 -0.092 0.407 RESID 10 (Q): 1.548 -0.529 -0.823 -0.511 -0.040 -0.153 RESID 11 (M): 1.298 -0.472 0.881 -0.123 -0.912 0.332 RESID 12 (Q): -0.392 -0.110 0.808 0.340 -1.817 -0.257 RESID 13 (E): -0.156 -0.055 -8.643 0.087 -0.622 -0.438 RESID 14 (F): 0.488 0.725 1.049 -2.889 -0.848 -0.210 RESID 15 (K): 1.692 1.037 -0.705 0.532 0.856 1.066 RESID 16 (Q): 0.043 0.228 -8.994 0.938 0.628 0.193 RESID 17 (S): -0.688 0.101 -1.636 -0.412 -0.591 0.074 RESID 18 (F): 6.557 -1.266 0.117 5.298 1.698 0.492 RESID 19 (D): -6.796 0.120 0.098 -0.054 -0.410 0.278 RESID 20 (A): -1.446 -0.028 -9.244 -0.018 -0.281 -0.288 RESID 21 (F): 1.909 -0.449 0.305 2.468 -0.526 -0.438 RESID 22 (D): 1.090 -0.505 2.142 -1.288 -2.636 -0.459 RESID 23 (G): 1.542 ----- -0.224 2.975 ----- -0.766 RESID 24 (N): -6.519 -0.245 1.607 -1.156 -2.332 -0.591 RESID 25 (H): 0.635 -0.207 0.060 0.258 -2.618 -0.440 RESID 26 (D): -5.023 -0.181 ----- -1.967 1.607 -0.603 RESID 27 (G): 6.419 ----- 0.322 1.111 ----- 1.647 RESID 28 (I): -1.105 0.163 2.190 -1.681 2.848 -0.214 RESID 29 (L): -2.130 0.529 1.494 -0.980 -4.466 0.260 RESID 30 (D): 5.590 -0.350 -1.361 0.189 -3.629 0.036 RESID 31 (K): -4.395 -0.121 -8.533 1.618 0.970 -0.164 RESID 32 (L): 2.635 0.220 -1.394 -0.201 -0.102 0.111 RESID 33 (E): 7.093 -0.138 ----- 0.995 2.173 0.888 RESID 34 (F): -4.940 -0.198 -0.713 1.054 -2.378 0.874 RESID 35 (R): 1.725 -0.891 0.671 -1.055 -0.583 -1.496 RESID 36 (S): -0.258 -0.357 ----- 0.082 -0.424 -0.433 RESID 37 (C): 1.365 -1.073 ----- -1.741 -0.500 -0.381 RESID 38 (L): -0.610 -0.077 -8.238 0.757 0.412 -0.381 RESID 39 (S): 1.883 -0.395 2.168 1.105 -1.347 0.462 RESID 40 (S): 1.259 -0.111 0.213 0.705 -0.896 -0.095 RESID 41 (M): -0.457 -0.483 -2.360 0.981 1.142 -0.589 RESID 42 (G): -2.237 ----- 0.274 -1.072 ----- -0.596 RESID 43 (L): 4.581 0.295 0.187 -0.196 2.290 -0.505 RESID 44 (I): -4.304 -0.069 -0.442 -0.413 0.885 -0.551 RESID 45 (D): -3.558 -0.234 0.033 0.973 1.615 -0.226 RESID 46 (I): -1.537 -0.195 0.927 0.576 0.893 0.126 RESID 47 (D): 4.043 0.083 -0.505 -2.188 0.428 0.154 RESID 48 (F): 1.646 -0.064 0.858 0.656 0.711 0.587 RESID 49 (T): -6.401 0.045 -0.239 -2.445 1.200 -0.045 RESID 50 (G): -4.810 ----- ----- 0.493 ----- -0.951 RESID 51 (G): -0.224 ----- ----- 0.042 ----- -0.132 RESID 52 (E): 0.243 0.085 -1.969 -1.802 1.738 0.432 RESID 53 (D): 4.527 0.099 -1.193 -2.265 1.343 0.241 RESID 54 (A): 2.835 -0.218 -9.013 0.539 0.339 0.003 RESID 55 (Q): 1.791 0.014 0.326 0.303 -0.111 -0.058 RESID 56 (Y): -1.574 0.008 -0.541 0.966 -0.519 0.522 RESID 57 (D): -0.289 -0.483 -0.538 -0.322 -0.280 0.102 RESID 58 (A): -1.894 -0.086 -9.592 -0.028 -0.531 -1.035 RESID 59 (I): 2.005 -0.071 0.594 0.921 0.875 -0.175 RESID 60 (Y): -1.488 -0.492 1.244 1.332 -0.542 -0.323 RESID 61 (N): 0.620 -0.294 0.188 0.421 -0.799 -0.228 RESID 62 (N): 1.894 -0.133 ----- 0.236 0.214 0.278 RESID 63 (V): 0.514 -0.408 ----- 1.006 -0.769 0.126 RESID 64 (T): -4.364 -0.783 2.250 2.052 1.123 -0.310 RESID 65 (K): -8.024 -0.688 0.470 0.397 -3.237 -2.091 RESID 66 (G): 0.857 ----- 1.619 -0.240 ----- -0.180 RESID 67 (E): -1.720 -0.135 0.809 1.125 -0.512 -0.559 RESID 68 (N): 0.436 -0.071 0.232 0.352 -2.261 0.156 RESID 69 (G): -2.510 ----- -1.341 -0.774 ----- -1.032 RESID 70 (V): 3.460 -0.736 0.050 1.157 2.143 0.686 RESID 71 (S): 2.635 -0.014 -1.036 0.637 0.375 0.997 RESID 72 (F): 3.110 -0.818 -0.997 -0.274 -0.612 0.680 RESID 73 (D): -1.652 -0.449 0.790 1.022 0.271 0.402 RESID 74 (N): 0.445 0.044 0.145 -1.200 -1.223 -0.874 RESID 75 (Y): 4.362 -0.340 -1.120 -0.140 0.626 -0.026 RESID 76 (V): 1.113 -1.130 -1.476 0.669 0.795 0.587 RESID 77 (Q): -0.138 -0.715 -0.057 1.495 0.021 -1.182 RESID 78 (Y): -0.769 -0.280 0.403 0.863 -0.771 -0.059 RESID 79 (M): -2.319 0.057 -8.277 -3.109 -1.851 -0.492 RESID 80 (K): 1.369 0.022 -0.140 -0.250 -0.333 0.066 RESID 81 (E): 2.914 -0.304 -0.121 -0.049 -0.588 -0.408 RESID 82 (K): -1.559 -0.414 ----- 0.428 -0.550 -0.336 RESID 83 (N): 0.451 0.100 0.999 -0.710 0.897 -0.011 RESID 84 (D): 1.643 0.266 ----- -1.785 1.081 0.007 RESID 85 (E): 2.302 -0.022 ----- -0.831 0.402 0.003 RESID 86 (N): 0.722 -0.326 ----- -0.340 -0.246 0.055 RESID 87 (P): ----- -0.159 ----- -0.412 -0.489 ----- RESID 88 (S): -1.219 ----- ----- -0.265 0.638 -1.002 RESID 89 (P): ----- -0.417 1.262 2.162 1.565 ----- RESID 90 (E): -2.172 0.066 -0.543 -0.451 0.081 0.120 RESID 91 (Q): 2.111 -0.311 -0.323 -0.493 0.609 -0.507 RESID 92 (L): 0.562 -0.383 -0.637 -0.362 -0.861 -0.044 RESID 93 (N): 2.407 -0.108 1.413 0.770 0.205 0.167 RESID 94 (E): -0.085 -0.177 0.558 0.507 -0.791 0.107 RESID 95 (I): -0.744 -0.174 1.171 1.621 1.183 -0.892 RESID 96 (F): -1.437 0.234 0.346 -3.156 -1.318 0.315 RESID 97 (S): 1.641 -0.164 0.205 -0.539 0.068 -0.317 RESID 98 (T): -2.725 -0.045 0.425 -1.378 0.268 -0.090 RESID 99 (I): -0.889 0.352 -0.636 -1.334 0.720 -0.158 RESID 100 (A): 3.247 0.221 ----- 0.659 0.731 0.192 RESID 101 (A): 0.473 0.039 ----- 0.296 0.412 -0.497 RESID 102 (G): -2.936 ----- 0.101 0.514 ----- -0.053 RESID 103 (K): -0.983 -0.150 0.639 1.270 0.190 0.132 RESID 104 (D): 0.642 -0.180 -1.162 -0.472 -0.150 -0.060 RESID 105 (S): -1.376 -0.280 1.473 -0.227 -2.428 -0.046 RESID 106 (I): -4.689 0.326 ----- -1.415 0.679 -0.265 RESID 107 (T): ----- -0.035 ----- 0.365 0.998 ----- RESID 108 (E): 1.569 0.024 ----- 0.216 1.193 0.570 RESID 109 (T): -0.989 0.038 ----- 0.320 0.040 0.142 RESID 110 (D): 1.987 -0.343 ----- 1.283 -0.089 -0.041 RESID 111 (M): -0.912 -0.285 ----- 0.860 1.645 -0.137 RESID 112 (Q): 1.907 -0.038 ----- 0.165 0.410 -0.415 RESID 113 (K): 3.499 -0.099 ----- 0.995 -0.003 0.649 RESID 114 (A): 0.528 -0.103 -0.342 0.605 0.748 -0.125 RESID 115 (G): 23.076 ----- 0.697 -0.525 ----- 0.147 RESID 116 (M): 0.284 -0.342 -0.692 2.280 -0.146 -0.234 RESID 117 (S): 1.640 -0.147 -0.696 0.163 1.436 0.112 RESID 118 (A): -7.616 0.046 -8.790 0.567 -0.696 -0.149 RESID 119 (E): -0.217 0.121 -9.097 1.094 -0.191 0.416 RESID 120 (Q): 4.088 -0.109 -0.676 1.122 0.158 -0.008 RESID 121 (I): 0.967 -0.247 ----- 0.707 0.756 0.377 RESID 122 (E): 0.191 -0.312 0.949 0.899 0.138 0.295 RESID 123 (Y): 3.158 -0.453 -0.551 2.912 -0.733 0.279 RESID 124 (V): 2.787 -0.471 -5.937 1.650 0.718 -0.737 RESID 125 (K): -0.409 -1.085 ----- 0.592 -0.293 -0.327 RESID 126 (A): -5.675 -0.175 0.186 -1.768 0.763 -1.020 RESID 127 (N): 0.193 -0.155 -1.875 1.470 1.658 -0.888 RESID 128 (L): 2.904 0.532 ----- -3.048 1.964 -0.062 RESID 129 (P): ----- 0.324 1.239 -1.960 0.817 ----- RESID 130 (Q): -1.131 -0.001 ----- -1.196 1.204 -0.270 RESID 131 (K): 2.843 -0.183 1.056 0.535 2.181 0.086 RESID 132 (G): 9.405 ----- ----- ----- ----- -1.316 RESID 133 (D): ----- ----- ----- -1.431 0.038 ----- RESID 134 (G): 4.325 ----- ----- 0.641 ----- 0.090 RESID 135 (Y): ----- 0.261 0.265 1.462 3.627 ----- RESID 136 (D): -2.813 -0.160 -1.570 0.509 0.884 0.364 RESID 137 (Y): -3.978 -0.350 0.769 -1.809 -0.625 -0.550 RESID 138 (A): 3.328 -0.279 ----- 1.550 0.478 -0.530 RESID 139 (A): -2.179 -0.070 ----- -1.343 0.369 -0.150 RESID 140 (W): 0.099 0.014 -7.709 -1.191 0.206 0.061 RESID 141 (V): 1.023 0.568 0.583 -1.395 1.381 0.461 RESID 142 (K): 5.158 0.041 ----- -1.524 0.912 -0.279 RESID 143 (T): 3.099 -0.095 ----- -0.932 -1.325 0.262 DATA CS_STAT_INFO N RMS: 3.593 ppm Count: 135 Average Difference: -0.291 +/- 3.595 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 145 Average Difference: 0.117 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 3.233 ppm Count: 104 Average Difference: 0.917 +/- 3.115 ppm DATA CS_STAT_INFO CA RMS: 1.318 ppm Count: 141 Average Difference: -0.026 +/- 1.322 ppm DATA CS_STAT_INFO CB RMS: 1.252 ppm Count: 129 Average Difference: -0.067 +/- 1.255 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 135 Average Difference: 0.107 +/- 0.520 ppm ############################################################################ For conformer 40: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 173.466 5.434 RESID 2 (S): CA 57.200 57.200 58.566 -1.366 RESID 3 (S): N 121.400 121.400 120.176 1.224 RESID 3 (S): C 174.700 174.700 173.961 0.739 RESID 3 (S): CA 54.500 54.500 57.908 -3.408 RESID 3 (S): CB 63.800 63.800 65.271 -1.471 RESID 3 (S): H 7.600 7.600 7.777 -0.177 RESID 4 (S): N 118.232 118.232 122.324 -4.092 RESID 4 (S): HA 4.352 4.352 4.589 -0.237 RESID 4 (S): C 175.000 175.000 175.823 -0.823 RESID 4 (S): CA 58.739 58.739 58.238 0.501 RESID 4 (S): CB 63.735 63.735 63.836 -0.101 RESID 4 (S): H 8.245 8.245 8.371 -0.126 RESID 5 (G): N 111.015 111.015 113.414 -2.399 RESID 5 (G): C 175.900 175.900 174.015 1.885 RESID 5 (G): CA 45.178 45.178 45.960 -0.782 RESID 5 (G): H 8.282 8.282 8.737 -0.455 RESID 6 (V): N 119.582 119.582 117.638 1.944 RESID 6 (V): HA 4.336 4.336 4.262 0.074 RESID 6 (V): CA 61.360 61.360 60.559 0.801 RESID 6 (V): CB 33.324 33.324 33.778 -0.453 RESID 6 (V): H 7.829 7.829 7.558 0.271 RESID 7 (T): N 118.152 118.152 118.262 -0.110 RESID 7 (T): HA 4.319 4.319 4.487 -0.168 RESID 7 (T): CA 61.162 61.162 60.509 0.653 RESID 7 (T): CB 71.098 71.098 70.295 0.803 RESID 7 (T): H 8.366 8.366 8.131 0.235 RESID 8 (A): N 124.443 124.443 126.308 -1.865 RESID 8 (A): HA 4.013 4.013 4.210 -0.197 RESID 8 (A): CA 55.321 55.321 54.879 0.442 RESID 8 (A): CB 17.954 17.954 18.841 -0.887 RESID 8 (A): H 8.796 8.796 8.727 0.069 RESID 9 (E): N 118.606 118.606 118.234 0.372 RESID 9 (E): HA 3.922 3.922 3.937 -0.015 RESID 9 (E): C 169.300 169.300 178.931 -9.631 RESID 9 (E): CA 60.093 60.093 59.722 0.371 RESID 9 (E): CB 28.933 28.933 28.915 0.019 RESID 9 (E): H 8.646 8.646 8.307 0.339 RESID 10 (Q): N 121.225 121.225 118.891 2.334 RESID 10 (Q): HA 3.693 3.693 4.090 -0.397 RESID 10 (Q): C 177.800 177.800 178.207 -0.407 RESID 10 (Q): CA 58.328 58.328 58.706 -0.378 RESID 10 (Q): CB 28.672 28.672 28.258 0.414 RESID 10 (Q): H 7.685 7.685 7.782 -0.097 RESID 11 (M): N 118.608 118.608 116.334 2.274 RESID 11 (M): HA 4.312 4.312 4.447 -0.135 RESID 11 (M): C 178.800 178.800 177.781 1.019 RESID 11 (M): CA 57.764 57.764 57.686 0.078 RESID 11 (M): CB 30.911 30.911 31.657 -0.746 RESID 11 (M): H 8.346 8.346 7.974 0.372 RESID 12 (Q): N 118.886 118.886 118.651 0.235 RESID 12 (Q): HA 4.054 4.054 4.295 -0.241 RESID 12 (Q): C 178.500 178.500 177.783 0.717 RESID 12 (Q): CA 58.776 58.776 58.063 0.713 RESID 12 (Q): CB 28.168 28.168 29.759 -1.591 RESID 12 (Q): H 7.737 7.737 7.843 -0.106 RESID 13 (E): N 121.503 121.503 121.162 0.341 RESID 13 (E): HA 4.057 4.057 4.121 -0.064 RESID 13 (E): C 170.100 170.100 178.724 -8.624 RESID 13 (E): CA 59.477 59.477 59.296 0.181 RESID 13 (E): CB 29.118 29.118 29.674 -0.556 RESID 13 (E): H 7.614 7.614 8.010 -0.396 RESID 14 (F): N 119.656 119.656 120.255 -0.599 RESID 14 (F): HA 5.120 5.120 4.358 0.762 RESID 14 (F): C 178.400 178.400 177.173 1.227 RESID 14 (F): CA 57.878 57.878 60.471 -2.594 RESID 14 (F): CB 37.830 37.830 38.846 -1.016 RESID 14 (F): H 8.661 8.661 8.701 -0.040 RESID 15 (K): N 121.752 121.752 119.178 2.574 RESID 15 (K): HA 4.030 4.030 3.676 0.353 RESID 15 (K): C 177.600 177.600 178.129 -0.529 RESID 15 (K): CA 59.095 59.095 58.604 0.491 RESID 15 (K): CB 32.008 32.008 31.814 0.194 RESID 15 (K): H 8.620 8.620 7.905 0.715 RESID 16 (Q): N 117.648 117.648 117.700 -0.052 RESID 16 (Q): HA 4.132 4.132 4.373 -0.241 RESID 16 (Q): C 169.500 169.500 178.310 -8.810 RESID 16 (Q): CA 59.172 59.172 57.917 1.255 RESID 16 (Q): CB 28.548 28.548 28.975 -0.427 RESID 16 (Q): H 7.994 7.994 7.807 0.187 RESID 17 (S): N 115.990 115.990 117.764 -1.774 RESID 17 (S): HA 4.353 4.353 4.298 0.055 RESID 17 (S): C 175.100 175.100 176.911 -1.811 RESID 17 (S): CA 61.404 61.404 62.053 -0.649 RESID 17 (S): CB 62.851 62.851 63.200 -0.349 RESID 17 (S): H 8.238 8.238 8.261 -0.023 RESID 18 (F): N 124.236 124.236 117.980 6.256 RESID 18 (F): HA 3.626 3.626 4.482 -0.856 RESID 18 (F): C 177.400 177.400 176.904 0.496 RESID 18 (F): CA 62.408 62.408 57.234 5.174 RESID 18 (F): CB 40.164 40.164 37.713 2.451 RESID 18 (F): H 8.605 8.605 8.348 0.257 RESID 19 (D): N 116.393 116.393 122.682 -6.289 RESID 19 (D): HA 4.297 4.297 4.226 0.071 RESID 19 (D): C 178.900 178.900 177.318 1.582 RESID 19 (D): CA 57.151 57.151 56.540 0.611 RESID 19 (D): CB 40.100 40.100 40.813 -0.713 RESID 19 (D): H 8.539 8.539 7.822 0.717 RESID 20 (A): N 121.291 121.291 120.982 0.309 RESID 20 (A): HA 3.865 3.865 4.163 -0.298 RESID 20 (A): C 169.300 169.300 178.578 -9.278 RESID 20 (A): CA 54.443 54.443 54.172 0.271 RESID 20 (A): CB 17.830 17.830 19.221 -1.391 RESID 20 (A): H 7.600 7.600 8.285 -0.685 RESID 21 (F): N 114.007 114.007 116.032 -2.025 RESID 21 (F): HA 4.287 4.287 4.532 -0.245 RESID 21 (F): C 175.000 175.000 175.347 -0.347 RESID 21 (F): CA 59.469 59.469 59.234 0.235 RESID 21 (F): CB 39.508 39.508 40.432 -0.924 RESID 21 (F): H 7.308 7.308 7.757 -0.449 RESID 22 (D): N 122.514 122.514 115.976 6.538 RESID 22 (D): HA 4.402 4.402 4.443 -0.041 RESID 22 (D): C 177.500 177.500 175.953 1.547 RESID 22 (D): CA 52.146 52.146 55.302 -3.156 RESID 22 (D): CB 38.170 38.170 38.623 -0.453 RESID 22 (D): H 7.356 7.356 8.464 -1.108 RESID 23 (G): N 111.760 111.760 104.515 7.245 RESID 23 (G): C 174.300 174.300 173.701 0.599 RESID 23 (G): CA 47.327 47.327 44.182 3.145 RESID 23 (G): H 7.578 7.578 8.381 -0.803 RESID 24 (N): N 113.459 113.459 118.421 -4.962 RESID 24 (N): HA 4.578 4.578 4.691 -0.113 RESID 24 (N): C 175.100 175.100 174.900 0.200 RESID 24 (N): CA 50.900 50.900 52.219 -1.319 RESID 24 (N): CB 36.737 36.737 39.328 -2.591 RESID 24 (N): H 7.506 7.506 8.048 -0.542 RESID 25 (H): N 115.226 115.226 111.212 4.014 RESID 25 (H): HA 4.194 4.194 4.450 -0.256 RESID 25 (H): C 174.100 174.100 174.020 0.080 RESID 25 (H): CA 56.193 56.193 57.273 -1.080 RESID 25 (H): CB 26.312 26.312 27.147 -0.835 RESID 25 (H): H 7.567 7.567 8.550 -0.983 RESID 26 (D): N 118.449 118.449 121.440 -2.991 RESID 26 (D): HA 4.650 4.650 3.057 1.593 RESID 26 (D): CA 53.145 53.145 53.742 -0.597 RESID 26 (D): CB 40.831 40.831 37.950 2.881 RESID 26 (D): H 8.209 8.209 8.179 0.030 RESID 27 (G): N 113.412 113.412 104.418 8.994 RESID 27 (G): C 172.600 172.600 172.579 0.021 RESID 27 (G): CA 45.746 45.746 45.016 0.730 RESID 27 (G): H 10.418 10.418 8.163 2.255 RESID 28 (I): N 117.354 117.354 115.898 1.456 RESID 28 (I): HA 4.773 4.773 5.661 -0.888 RESID 28 (I): C 175.500 175.500 174.147 1.353 RESID 28 (I): CA 58.674 58.674 60.495 -1.821 RESID 28 (I): CB 42.992 42.992 41.004 1.988 RESID 28 (I): H 7.656 7.656 7.824 -0.168 RESID 29 (L): N 126.371 126.371 124.992 1.379 RESID 29 (L): HA 5.405 5.405 4.903 0.502 RESID 29 (L): C 176.000 176.000 175.217 0.783 RESID 29 (L): CA 52.435 52.435 53.415 -0.980 RESID 29 (L): CB 41.776 41.776 46.671 -4.895 RESID 29 (L): H 8.920 8.920 8.775 0.145 RESID 30 (D): N 125.973 125.973 122.072 3.901 RESID 30 (D): HA 4.658 4.658 4.753 -0.095 RESID 30 (D): C 174.700 174.700 176.947 -2.247 RESID 30 (D): CA 52.633 52.633 53.172 -0.539 RESID 30 (D): CB 40.606 40.606 43.977 -3.370 RESID 30 (D): H 9.230 9.230 9.422 -0.192 RESID 31 (K): N 116.128 116.128 120.742 -4.614 RESID 31 (K): HA 3.583 3.583 4.007 -0.424 RESID 31 (K): C 170.100 170.100 178.624 -8.524 RESID 31 (K): CA 60.769 60.769 59.076 1.693 RESID 31 (K): CB 33.070 33.070 32.293 0.777 RESID 31 (K): H 8.140 8.140 8.634 -0.494 RESID 32 (L): N 120.781 120.781 119.724 1.057 RESID 32 (L): HA 4.126 4.126 4.077 0.049 RESID 32 (L): C 177.500 177.500 179.020 -1.520 RESID 32 (L): CA 57.668 57.668 58.589 -0.921 RESID 32 (L): CB 41.405 41.405 41.401 0.004 RESID 32 (L): H 8.005 8.005 7.671 0.334 RESID 33 (E): N 124.356 124.356 120.032 4.324 RESID 33 (E): HA 4.113 4.113 4.112 0.001 RESID 33 (E): CA 59.037 59.037 59.489 -0.452 RESID 33 (E): CB 31.189 31.189 28.901 2.288 RESID 33 (E): H 8.790 8.790 8.524 0.266 RESID 34 (F): N 118.327 118.327 122.173 -3.846 RESID 34 (F): HA 4.300 4.300 4.284 0.016 RESID 34 (F): C 176.500 176.500 177.100 -0.600 RESID 34 (F): CA 59.766 59.766 60.695 -0.929 RESID 34 (F): CB 36.975 36.975 39.355 -2.380 RESID 34 (F): H 9.487 9.487 8.424 1.063 RESID 35 (R): N 121.806 121.806 118.711 3.095 RESID 35 (R): HA 3.118 3.118 3.202 -0.084 RESID 35 (R): C 178.700 178.700 177.908 0.792 RESID 35 (R): CA 59.739 59.739 59.740 -0.001 RESID 35 (R): CB 29.600 29.600 29.662 -0.062 RESID 35 (R): H 7.099 7.099 7.981 -0.882 RESID 36 (S): N 115.789 115.789 114.615 1.174 RESID 36 (S): HA 3.957 3.957 4.209 -0.252 RESID 36 (S): CA 61.673 61.673 61.926 -0.253 RESID 36 (S): CB 62.650 62.650 62.722 -0.072 RESID 36 (S): H 7.690 7.690 7.388 0.302 RESID 37 (C): N 123.683 123.683 121.330 2.353 RESID 37 (C): HA 2.067 2.067 4.379 -2.312 RESID 37 (C): CA 61.148 61.148 61.754 -0.606 RESID 37 (C): CB 26.027 26.027 27.255 -1.228 RESID 37 (C): H 7.528 7.528 8.270 -0.742 RESID 38 (L): N 117.642 117.642 121.167 -3.525 RESID 38 (L): HA 3.701 3.701 3.855 -0.154 RESID 38 (L): C 170.300 170.300 178.552 -8.252 RESID 38 (L): CA 58.198 58.198 57.093 1.105 RESID 38 (L): CB 41.143 41.143 40.873 0.270 RESID 38 (L): H 7.901 7.901 7.871 0.030 RESID 39 (S): N 115.268 115.268 115.656 -0.388 RESID 39 (S): HA 4.118 4.118 4.330 -0.212 RESID 39 (S): C 178.300 178.300 177.395 0.905 RESID 39 (S): CA 61.488 61.488 61.028 0.460 RESID 39 (S): CB 62.551 62.551 63.650 -1.099 RESID 39 (S): H 8.344 8.344 8.081 0.263 RESID 40 (S): N 119.842 119.842 118.964 0.878 RESID 40 (S): HA 4.253 4.253 4.341 -0.088 RESID 40 (S): C 175.800 175.800 175.908 -0.108 RESID 40 (S): CA 61.687 61.687 61.146 0.541 RESID 40 (S): CB 63.050 63.050 63.288 -0.238 RESID 40 (S): H 7.900 7.900 8.245 -0.345 RESID 41 (M): N 117.799 117.799 119.964 -2.165 RESID 41 (M): HA 4.427 4.427 4.580 -0.153 RESID 41 (M): C 176.200 176.200 175.817 0.383 RESID 41 (M): CA 56.154 56.154 55.417 0.737 RESID 41 (M): CB 34.320 34.320 32.939 1.381 RESID 41 (M): H 7.364 7.364 7.992 -0.628 RESID 42 (G): N 107.942 107.942 107.751 0.191 RESID 42 (G): C 175.100 175.100 173.654 1.446 RESID 42 (G): CA 46.107 46.107 45.730 0.377 RESID 42 (G): H 7.741 7.741 7.838 -0.097 RESID 43 (L): N 118.548 118.548 118.697 -0.149 RESID 43 (L): HA 4.192 4.192 4.537 -0.345 RESID 43 (L): C 176.200 176.200 176.962 -0.762 RESID 43 (L): CA 55.772 55.772 55.082 0.690 RESID 43 (L): CB 43.192 43.192 43.838 -0.646 RESID 43 (L): H 7.721 7.721 8.254 -0.533 RESID 44 (I): N 112.479 112.479 113.774 -1.295 RESID 44 (I): HA 4.327 4.327 4.533 -0.206 RESID 44 (I): C 174.200 174.200 174.735 -0.535 RESID 44 (I): CA 58.969 58.969 59.368 -0.399 RESID 44 (I): CB 41.218 41.218 39.832 1.386 RESID 44 (I): H 7.024 7.024 7.708 -0.684 RESID 45 (D): N 123.389 123.389 119.946 3.443 RESID 45 (D): HA 4.513 4.513 4.538 -0.025 RESID 45 (D): C 176.000 176.000 177.652 -1.652 RESID 45 (D): CA 54.284 54.284 56.786 -2.502 RESID 45 (D): CB 41.201 41.201 40.940 0.261 RESID 45 (D): H 8.424 8.424 8.572 -0.148 RESID 46 (I): N 121.098 121.098 116.766 4.332 RESID 46 (I): HA 3.875 3.875 3.513 0.362 RESID 46 (I): C 175.500 175.500 177.226 -1.726 RESID 46 (I): CA 61.644 61.644 65.484 -3.840 RESID 46 (I): CB 38.912 38.912 37.151 1.762 RESID 46 (I): H 7.972 7.972 8.279 -0.307 RESID 47 (D): N 123.479 123.479 121.461 2.018 RESID 47 (D): HA 4.530 4.530 4.444 0.086 RESID 47 (D): C 176.000 176.000 177.477 -1.477 RESID 47 (D): CA 53.801 53.801 57.023 -3.223 RESID 47 (D): CB 41.216 41.216 41.102 0.114 RESID 47 (D): H 8.138 8.138 8.098 0.040 RESID 48 (F): N 122.260 122.260 121.740 0.520 RESID 48 (F): HA 4.534 4.534 4.683 -0.149 RESID 48 (F): C 176.400 176.400 174.299 2.101 RESID 48 (F): CA 58.067 58.067 56.964 1.103 RESID 48 (F): CB 39.188 39.188 39.577 -0.389 RESID 48 (F): H 8.174 8.174 7.684 0.490 RESID 49 (T): N 115.040 115.040 123.556 -8.516 RESID 49 (T): HA 4.188 4.188 4.153 0.035 RESID 49 (T): C 175.500 175.500 174.878 0.622 RESID 49 (T): CA 62.578 62.578 64.388 -1.810 RESID 49 (T): CB 69.866 69.866 68.198 1.668 RESID 49 (T): H 8.251 8.251 8.072 0.179 RESID 50 (G): N 111.084 111.084 115.240 -4.156 RESID 50 (G): CA 45.502 45.502 45.221 0.281 RESID 50 (G): H 7.848 7.848 8.231 -0.383 RESID 51 (G): N 109.185 109.185 109.858 -0.673 RESID 51 (G): CA 45.027 45.027 44.304 0.723 RESID 51 (G): H 8.053 8.053 7.616 0.437 RESID 52 (E): N 121.293 121.293 116.411 4.882 RESID 52 (E): HA 4.180 4.180 4.482 -0.302 RESID 52 (E): C 176.300 176.300 175.935 0.365 RESID 52 (E): CA 56.886 56.886 55.881 1.005 RESID 52 (E): CB 30.180 30.180 31.156 -0.976 RESID 52 (E): H 8.283 8.283 8.859 -0.576 RESID 53 (D): N 123.950 123.950 119.258 4.692 RESID 53 (D): HA 4.619 4.619 4.445 0.174 RESID 53 (D): C 176.200 176.200 176.775 -0.575 RESID 53 (D): CA 54.205 54.205 56.759 -2.554 RESID 53 (D): CB 41.734 41.734 39.100 2.634 RESID 53 (D): H 8.653 8.653 9.227 -0.574 RESID 54 (A): N 125.053 125.053 121.385 3.668 RESID 54 (A): HA 4.090 4.090 3.999 0.091 RESID 54 (A): C 170.500 170.500 179.348 -8.848 RESID 54 (A): CA 55.025 55.025 54.755 0.270 RESID 54 (A): CB 18.681 18.681 18.378 0.302 RESID 54 (A): H 8.274 8.274 8.515 -0.241 RESID 55 (Q): N 119.004 119.004 117.618 1.386 RESID 55 (Q): HA 4.059 4.059 4.092 -0.033 RESID 55 (Q): C 178.700 178.700 178.371 0.329 RESID 55 (Q): CA 58.824 58.824 58.517 0.307 RESID 55 (Q): CB 28.216 28.216 28.331 -0.115 RESID 55 (Q): H 8.223 8.223 8.180 0.043 RESID 56 (Y): N 120.546 120.546 121.281 -0.735 RESID 56 (Y): HA 4.151 4.151 4.178 -0.027 RESID 56 (Y): C 176.600 176.600 177.179 -0.579 RESID 56 (Y): CA 60.802 60.802 60.134 0.668 RESID 56 (Y): CB 37.560 37.560 37.420 0.140 RESID 56 (Y): H 8.210 8.210 8.624 -0.414 RESID 57 (D): N 119.988 119.988 120.376 -0.388 RESID 57 (D): HA 3.835 3.835 3.785 0.050 RESID 57 (D): C 178.100 178.100 178.300 -0.200 RESID 57 (D): CA 58.013 58.013 57.905 0.108 RESID 57 (D): CB 40.070 40.070 40.312 -0.242 RESID 57 (D): H 8.399 8.399 7.986 0.413 RESID 58 (A): N 120.051 120.051 121.744 -1.693 RESID 58 (A): HA 4.055 4.055 4.135 -0.080 RESID 58 (A): C 170.300 170.300 179.986 -9.686 RESID 58 (A): CA 55.069 55.069 55.106 -0.037 RESID 58 (A): CB 17.960 17.960 18.524 -0.564 RESID 58 (A): H 7.311 7.311 7.975 -0.664 RESID 59 (I): N 120.713 120.713 118.693 2.020 RESID 59 (I): HA 3.673 3.673 3.820 -0.147 RESID 59 (I): C 177.900 177.900 177.579 0.321 RESID 59 (I): CA 65.433 65.433 65.105 0.328 RESID 59 (I): CB 38.891 38.891 38.145 0.746 RESID 59 (I): H 7.491 7.491 7.542 -0.051 RESID 60 (Y): N 120.054 120.054 121.423 -1.369 RESID 60 (Y): HA 3.616 3.616 4.099 -0.483 RESID 60 (Y): C 178.300 178.300 177.219 1.081 RESID 60 (Y): CA 62.789 62.789 62.032 0.757 RESID 60 (Y): CB 37.908 37.908 38.642 -0.734 RESID 60 (Y): H 8.579 8.579 9.006 -0.427 RESID 61 (N): N 118.196 118.196 115.745 2.451 RESID 61 (N): HA 4.069 4.069 4.242 -0.173 RESID 61 (N): C 177.400 177.400 176.572 0.828 RESID 61 (N): CA 56.137 56.137 56.485 -0.348 RESID 61 (N): CB 37.892 37.892 38.241 -0.349 RESID 61 (N): H 8.423 8.423 8.447 -0.024 RESID 62 (N): N 119.601 119.601 117.815 1.786 RESID 62 (N): HA 4.386 4.386 4.577 -0.191 RESID 62 (N): CA 55.792 55.792 55.321 0.471 RESID 62 (N): CB 38.785 38.785 39.219 -0.434 RESID 62 (N): H 7.842 7.842 7.535 0.307 RESID 63 (V): N 119.736 119.736 119.443 0.293 RESID 63 (V): HA 3.578 3.578 3.978 -0.400 RESID 63 (V): CA 65.435 65.435 64.514 0.921 RESID 63 (V): CB 31.940 31.940 32.377 -0.437 RESID 63 (V): H 8.236 8.236 8.017 0.219 RESID 64 (T): N 106.873 106.873 112.728 -5.855 RESID 64 (T): HA 3.741 3.741 4.445 -0.704 RESID 64 (T): C 176.700 176.700 174.709 1.991 RESID 64 (T): CA 63.553 63.553 60.458 3.095 RESID 64 (T): CB 69.964 69.964 69.307 0.657 RESID 64 (T): H 7.489 7.489 7.604 -0.115 RESID 65 (K): N 117.048 117.048 125.795 -8.747 RESID 65 (K): HA 3.834 3.834 4.086 -0.252 RESID 65 (K): C 176.900 176.900 177.020 -0.120 RESID 65 (K): CA 57.080 57.080 55.472 1.608 RESID 65 (K): CB 30.114 30.114 29.700 0.414 RESID 65 (K): H 7.486 7.486 8.382 -0.896 RESID 66 (G): N 105.864 105.864 109.074 -3.210 RESID 66 (G): C 175.300 175.300 173.573 1.727 RESID 66 (G): CA 45.113 45.113 45.643 -0.530 RESID 66 (G): H 7.916 7.916 8.258 -0.342 RESID 67 (E): N 120.432 120.432 118.416 2.016 RESID 67 (E): HA 4.199 4.199 4.508 -0.309 RESID 67 (E): C 175.900 175.900 174.638 1.262 RESID 67 (E): CA 56.148 56.148 53.928 2.220 RESID 67 (E): CB 30.096 30.096 32.436 -2.340 RESID 67 (E): H 7.497 7.497 7.896 -0.399 RESID 68 (N): N 119.053 119.053 121.253 -2.200 RESID 68 (N): HA 4.684 4.684 5.678 -0.994 RESID 68 (N): C 174.600 174.600 174.890 -0.290 RESID 68 (N): CA 53.020 53.020 52.434 0.586 RESID 68 (N): CB 37.355 37.355 39.311 -1.956 RESID 68 (N): H 8.575 8.575 8.690 -0.115 RESID 69 (G): N 110.097 110.097 113.470 -3.373 RESID 69 (G): C 171.800 171.800 172.946 -1.146 RESID 69 (G): CA 43.903 43.903 44.708 -0.805 RESID 69 (G): H 7.195 7.195 9.200 -2.005 RESID 70 (V): N 121.816 121.816 124.834 -3.018 RESID 70 (V): HA 3.542 3.542 4.061 -0.519 RESID 70 (V): C 175.200 175.200 175.230 -0.030 RESID 70 (V): CA 62.807 62.807 62.617 0.190 RESID 70 (V): CB 32.625 32.625 32.395 0.230 RESID 70 (V): H 9.166 9.166 8.653 0.513 RESID 71 (S): N 124.469 124.469 123.263 1.206 RESID 71 (S): HA 4.719 4.719 5.265 -0.546 RESID 71 (S): C 174.700 174.700 176.360 -1.660 RESID 71 (S): CA 56.645 56.645 55.755 0.889 RESID 71 (S): CB 65.072 65.072 65.238 -0.166 RESID 71 (S): H 8.748 8.748 8.098 0.650 RESID 72 (F): N 123.011 123.011 119.761 3.250 RESID 72 (F): HA 3.637 3.637 4.445 -0.808 RESID 72 (F): C 176.800 176.800 177.388 -0.588 RESID 72 (F): CA 61.722 61.722 60.352 1.370 RESID 72 (F): CB 38.009 38.009 38.058 -0.049 RESID 72 (F): H 9.167 9.167 8.436 0.731 RESID 73 (D): N 116.787 116.787 119.937 -3.150 RESID 73 (D): HA 3.941 3.941 4.211 -0.270 RESID 73 (D): C 178.900 178.900 178.204 0.696 RESID 73 (D): CA 57.564 57.564 57.038 0.526 RESID 73 (D): CB 40.400 40.400 39.155 1.245 RESID 73 (D): H 8.256 8.256 7.238 1.018 RESID 74 (N): N 119.445 119.445 119.399 0.046 RESID 74 (N): HA 4.452 4.452 4.663 -0.211 RESID 74 (N): C 177.600 177.600 177.692 -0.092 RESID 74 (N): CA 55.282 55.282 56.041 -0.758 RESID 74 (N): CB 37.071 37.071 38.606 -1.535 RESID 74 (N): H 7.566 7.566 7.940 -0.374 RESID 75 (Y): N 125.730 125.730 122.627 3.103 RESID 75 (Y): HA 3.835 3.835 4.385 -0.550 RESID 75 (Y): C 176.200 176.200 177.559 -1.359 RESID 75 (Y): CA 62.040 62.040 61.624 0.416 RESID 75 (Y): CB 38.956 38.956 38.660 0.296 RESID 75 (Y): H 8.566 8.566 8.793 -0.227 RESID 76 (V): N 119.563 119.563 118.734 0.829 RESID 76 (V): HA 2.514 2.514 3.753 -1.239 RESID 76 (V): C 177.100 177.100 178.390 -1.290 RESID 76 (V): CA 66.698 66.698 66.213 0.485 RESID 76 (V): CB 31.477 31.477 31.151 0.326 RESID 76 (V): H 8.183 8.183 8.207 -0.024 RESID 77 (Q): N 116.604 116.604 120.413 -3.809 RESID 77 (Q): HA 3.666 3.666 3.962 -0.296 RESID 77 (Q): C 177.700 177.700 178.417 -0.717 RESID 77 (Q): CA 58.942 58.942 59.203 -0.261 RESID 77 (Q): CB 28.026 28.026 28.534 -0.508 RESID 77 (Q): H 7.252 7.252 8.421 -1.169 RESID 78 (Y): N 119.637 119.637 121.555 -1.918 RESID 78 (Y): HA 4.089 4.089 4.115 -0.026 RESID 78 (Y): C 177.300 177.300 177.587 -0.287 RESID 78 (Y): CA 61.104 61.104 61.528 -0.424 RESID 78 (Y): CB 38.676 38.676 38.524 0.152 RESID 78 (Y): H 7.546 7.546 7.939 -0.393 RESID 79 (M): N 117.108 117.108 119.194 -2.086 RESID 79 (M): HA 3.733 3.733 3.897 -0.164 RESID 79 (M): C 169.500 169.500 177.517 -8.017 RESID 79 (M): CA 55.881 55.881 57.364 -1.483 RESID 79 (M): CB 31.061 31.061 32.461 -1.400 RESID 79 (M): H 8.167 8.167 8.752 -0.585 RESID 80 (K): N 120.568 120.568 118.324 2.244 RESID 80 (K): HA 3.958 3.958 3.993 -0.035 RESID 80 (K): C 178.100 178.100 178.849 -0.749 RESID 80 (K): CA 58.844 58.844 59.011 -0.167 RESID 80 (K): CB 32.027 32.027 31.768 0.259 RESID 80 (K): H 8.287 8.287 8.379 -0.092 RESID 81 (E): N 119.434 119.434 121.033 -1.599 RESID 81 (E): HA 3.987 3.987 4.039 -0.052 RESID 81 (E): C 178.400 178.400 179.050 -0.650 RESID 81 (E): CA 58.205 58.205 59.075 -0.870 RESID 81 (E): CB 29.297 29.297 29.519 -0.222 RESID 81 (E): H 7.466 7.466 7.884 -0.418 RESID 82 (K): N 119.075 119.075 119.061 0.014 RESID 82 (K): HA 3.944 3.944 4.268 -0.324 RESID 82 (K): CA 56.567 56.567 58.084 -1.518 RESID 82 (K): CB 31.055 31.055 31.988 -0.932 RESID 82 (K): H 7.665 7.665 7.762 -0.097 RESID 83 (N): N 118.984 118.984 117.395 1.589 RESID 83 (N): HA 4.533 4.533 4.468 0.065 RESID 83 (N): C 177.400 177.400 177.145 0.255 RESID 83 (N): CA 54.286 54.286 56.102 -1.816 RESID 83 (N): CB 39.094 39.094 38.734 0.360 RESID 83 (N): H 7.873 7.873 8.022 -0.149 RESID 84 (D): N 121.016 121.016 118.925 2.091 RESID 84 (D): HA 4.482 4.482 4.511 -0.029 RESID 84 (D): CA 54.956 54.956 55.749 -0.793 RESID 84 (D): CB 40.994 40.994 41.091 -0.097 RESID 84 (D): H 7.934 7.934 7.789 0.145 RESID 85 (E): N 120.466 120.466 117.305 3.161 RESID 85 (E): HA 4.107 4.107 4.179 -0.072 RESID 85 (E): CA 56.722 56.722 56.608 0.114 RESID 85 (E): CB 30.231 30.231 29.508 0.723 RESID 85 (E): H 7.866 7.866 7.509 0.357 RESID 86 (N): N 120.117 120.117 119.880 0.237 RESID 86 (N): HA 4.752 4.752 4.868 -0.116 RESID 86 (N): CA 51.239 51.239 50.779 0.460 RESID 86 (N): CB 38.680 38.680 39.279 -0.599 RESID 86 (N): H 8.025 8.025 7.442 0.583 RESID 87 (P): HA 4.358 4.358 4.449 -0.091 RESID 87 (P): CA 62.726 62.726 63.179 -0.453 RESID 87 (P): CB 31.865 31.865 32.282 -0.417 RESID 88 (S): N 117.728 117.728 119.503 -1.775 RESID 88 (S): CA 56.104 56.104 55.096 1.008 RESID 88 (S): CB 63.529 63.529 63.386 0.143 RESID 88 (S): H 8.127 8.127 8.872 -0.745 RESID 89 (P): HA 4.118 4.118 4.471 -0.353 RESID 89 (P): C 178.100 178.100 177.051 1.049 RESID 89 (P): CA 65.267 65.267 63.581 1.686 RESID 89 (P): CB 31.768 31.768 30.001 1.767 RESID 90 (E): N 118.598 118.598 120.085 -1.487 RESID 90 (E): HA 4.013 4.013 3.970 0.043 RESID 90 (E): C 178.500 178.500 178.635 -0.135 RESID 90 (E): CA 59.204 59.204 59.528 -0.324 RESID 90 (E): CB 29.188 29.188 28.753 0.435 RESID 90 (E): H 8.457 8.457 8.762 -0.305 RESID 91 (Q): N 120.629 120.629 119.098 1.531 RESID 91 (Q): HA 4.060 4.060 3.981 0.079 RESID 91 (Q): C 178.200 178.200 177.920 0.280 RESID 91 (Q): CA 57.928 57.928 58.257 -0.329 RESID 91 (Q): CB 28.938 28.938 28.103 0.835 RESID 91 (Q): H 7.823 7.823 8.120 -0.297 RESID 92 (L): N 120.262 120.262 120.056 0.206 RESID 92 (L): HA 3.701 3.701 4.457 -0.756 RESID 92 (L): C 177.700 177.700 177.899 -0.199 RESID 92 (L): CA 57.184 57.184 57.762 -0.578 RESID 92 (L): CB 41.137 41.137 42.048 -0.911 RESID 92 (L): H 7.962 7.962 7.999 -0.037 RESID 93 (N): N 117.378 117.378 114.368 3.010 RESID 93 (N): HA 4.401 4.401 4.737 -0.336 RESID 93 (N): C 177.600 177.600 176.267 1.333 RESID 93 (N): CA 56.630 56.630 54.662 1.968 RESID 93 (N): CB 38.732 38.732 39.099 -0.367 RESID 93 (N): H 8.258 8.258 7.904 0.354 RESID 94 (E): N 120.196 120.196 121.179 -0.983 RESID 94 (E): HA 4.032 4.032 4.255 -0.223 RESID 94 (E): C 178.800 178.800 178.399 0.401 RESID 94 (E): CA 59.097 59.097 58.227 0.870 RESID 94 (E): CB 29.446 29.446 30.327 -0.881 RESID 94 (E): H 7.732 7.732 7.645 0.087 RESID 95 (I): N 120.690 120.690 121.777 -1.087 RESID 95 (I): HA 3.746 3.746 3.720 0.026 RESID 95 (I): C 178.500 178.500 177.643 0.857 RESID 95 (I): CA 64.361 64.361 63.971 0.390 RESID 95 (I): CB 38.351 38.351 37.196 1.155 RESID 95 (I): H 7.655 7.655 8.078 -0.423 RESID 96 (F): N 119.593 119.593 117.100 2.493 RESID 96 (F): HA 4.208 4.208 4.152 0.056 RESID 96 (F): C 177.500 177.500 178.287 -0.787 RESID 96 (F): CA 58.841 58.841 61.754 -2.913 RESID 96 (F): CB 37.592 37.592 38.233 -0.641 RESID 96 (F): H 8.372 8.372 7.938 0.434 RESID 97 (S): N 113.979 113.979 113.463 0.516 RESID 97 (S): HA 4.131 4.131 4.384 -0.253 RESID 97 (S): C 175.900 175.900 175.826 0.074 RESID 97 (S): CA 61.348 61.348 61.134 0.214 RESID 97 (S): CB 63.133 63.133 62.858 0.275 RESID 97 (S): H 8.066 8.066 8.208 -0.142 RESID 98 (T): N 114.590 114.590 117.172 -2.582 RESID 98 (T): HA 4.218 4.218 4.237 -0.019 RESID 98 (T): C 176.000 176.000 176.274 -0.274 RESID 98 (T): CA 64.178 64.178 65.593 -1.415 RESID 98 (T): CB 69.359 69.359 69.058 0.301 RESID 98 (T): H 7.558 7.558 7.558 0.001 RESID 99 (I): N 119.971 119.971 121.212 -1.241 RESID 99 (I): HA 4.022 4.022 3.827 0.195 RESID 99 (I): C 176.200 176.200 177.274 -1.074 RESID 99 (I): CA 62.832 62.832 64.633 -1.801 RESID 99 (I): CB 38.723 38.723 38.047 0.676 RESID 99 (I): H 7.710 7.710 8.304 -0.594 RESID 100 (A): N 124.270 124.270 121.112 3.158 RESID 100 (A): HA 4.118 4.118 4.411 -0.293 RESID 100 (A): CA 52.661 52.661 51.671 0.990 RESID 100 (A): CB 18.923 18.923 18.529 0.394 RESID 100 (A): H 8.022 8.022 8.037 -0.015 RESID 101 (A): N 121.274 121.274 122.678 -1.404 RESID 101 (A): HA 4.109 4.109 4.087 0.022 RESID 101 (A): CA 53.408 53.408 53.009 0.399 RESID 101 (A): CB 18.232 18.232 16.785 1.447 RESID 101 (A): H 7.453 7.453 7.835 -0.382 RESID 102 (G): N 108.895 108.895 111.040 -2.145 RESID 102 (G): C 174.400 174.400 174.289 0.111 RESID 102 (G): CA 45.494 45.494 45.236 0.258 RESID 102 (G): H 8.505 8.505 8.447 0.058 RESID 103 (K): N 120.273 120.273 119.297 0.976 RESID 103 (K): HA 4.492 4.492 4.731 -0.239 RESID 103 (K): C 176.400 176.400 175.500 0.900 RESID 103 (K): CA 55.928 55.928 54.310 1.618 RESID 103 (K): CB 33.927 33.927 34.692 -0.765 RESID 103 (K): H 7.840 7.840 7.735 0.105 RESID 104 (D): N 120.706 120.706 119.474 1.232 RESID 104 (D): HA 4.499 4.499 4.493 0.006 RESID 104 (D): C 175.300 175.300 175.674 -0.374 RESID 104 (D): CA 54.989 54.989 55.142 -0.153 RESID 104 (D): CB 41.292 41.292 41.801 -0.509 RESID 104 (D): H 8.533 8.533 8.522 0.011 RESID 105 (S): N 111.957 111.957 112.846 -0.889 RESID 105 (S): HA 4.798 4.798 4.491 0.307 RESID 105 (S): C 174.400 174.400 173.493 0.907 RESID 105 (S): CA 57.085 57.085 58.013 -0.928 RESID 105 (S): CB 64.825 64.825 64.576 0.248 RESID 105 (S): H 7.593 7.593 8.081 -0.488 RESID 106 (I): N 117.998 117.998 117.291 0.707 RESID 106 (I): HA 4.881 4.881 4.590 0.291 RESID 106 (I): CA 58.828 58.828 59.367 -0.539 RESID 106 (I): CB 41.368 41.368 41.462 -0.095 RESID 106 (I): H 8.603 8.603 8.418 0.185 RESID 107 (T): HA 4.861 4.861 4.694 0.167 RESID 107 (T): CA 59.889 59.889 58.949 0.940 RESID 107 (T): CB 72.297 72.297 72.256 0.041 RESID 108 (E): N 122.308 122.308 122.667 -0.359 RESID 108 (E): HA 3.977 3.977 4.069 -0.092 RESID 108 (E): CA 60.890 60.890 60.431 0.459 RESID 108 (E): CB 29.526 29.526 29.439 0.087 RESID 108 (E): H 9.466 9.466 9.108 0.358 RESID 109 (T): N 115.054 115.054 115.103 -0.049 RESID 109 (T): HA 3.996 3.996 4.041 -0.045 RESID 109 (T): CA 66.447 66.447 67.156 -0.709 RESID 109 (T): CB 68.440 68.440 68.602 -0.162 RESID 109 (T): H 8.056 8.056 8.222 -0.166 RESID 110 (D): N 122.782 122.782 121.451 1.331 RESID 110 (D): HA 4.239 4.239 4.566 -0.327 RESID 110 (D): CA 57.660 57.660 56.926 0.734 RESID 110 (D): CB 41.009 41.009 40.834 0.175 RESID 110 (D): H 7.724 7.724 8.224 -0.500 RESID 111 (M): N 118.815 118.815 116.499 2.316 RESID 111 (M): HA 3.697 3.697 4.452 -0.755 RESID 111 (M): CA 60.349 60.349 56.820 3.529 RESID 111 (M): CB 34.330 34.330 31.821 2.509 RESID 111 (M): H 7.838 7.838 7.935 -0.097 RESID 112 (Q): N 119.936 119.936 117.821 2.115 RESID 112 (Q): HA 4.003 4.003 4.326 -0.323 RESID 112 (Q): CA 58.941 58.941 58.028 0.913 RESID 112 (Q): CB 28.308 28.308 28.623 -0.315 RESID 112 (Q): H 8.306 8.306 8.426 -0.120 RESID 113 (K): N 122.060 122.060 119.568 2.492 RESID 113 (K): HA 3.978 3.978 4.189 -0.211 RESID 113 (K): CA 58.991 58.991 56.394 2.597 RESID 113 (K): CB 32.169 32.169 31.772 0.397 RESID 113 (K): H 8.372 8.372 8.023 0.349 RESID 114 (A): N 119.673 119.673 121.701 -2.028 RESID 114 (A): HA 4.253 4.253 4.239 0.014 RESID 114 (A): C 177.400 177.400 177.488 -0.088 RESID 114 (A): CA 52.116 52.116 52.127 -0.011 RESID 114 (A): CB 19.202 19.202 16.782 2.420 RESID 114 (A): H 7.403 7.403 7.328 0.075 RESID 115 (G): N 131.200 131.200 105.723 25.477 RESID 115 (G): C 175.300 175.300 174.198 1.102 RESID 115 (G): CA 45.484 45.484 44.687 0.797 RESID 115 (G): H 7.735 7.735 7.790 -0.055 RESID 116 (M): N 118.811 118.811 119.674 -0.863 RESID 116 (M): HA 4.225 4.225 4.526 -0.301 RESID 116 (M): C 175.600 175.600 176.710 -1.110 RESID 116 (M): CA 56.950 56.950 54.013 2.937 RESID 116 (M): CB 33.851 33.851 32.202 1.649 RESID 116 (M): H 7.489 7.489 7.584 -0.095 RESID 117 (S): N 118.393 118.393 119.411 -1.018 RESID 117 (S): HA 4.374 4.374 4.551 -0.177 RESID 117 (S): C 174.800 174.800 175.697 -0.897 RESID 117 (S): CA 56.930 56.930 58.331 -1.401 RESID 117 (S): CB 65.623 65.623 64.019 1.604 RESID 117 (S): H 8.537 8.537 8.831 -0.294 RESID 118 (A): N 124.185 124.185 129.530 -5.345 RESID 118 (A): HA 3.946 3.946 3.995 -0.049 RESID 118 (A): C 170.200 170.200 179.435 -9.235 RESID 118 (A): CA 55.627 55.627 54.844 0.783 RESID 118 (A): CB 17.964 17.964 18.626 -0.662 RESID 118 (A): H 8.824 8.824 8.843 -0.019 RESID 119 (E): N 117.484 117.484 117.051 0.433 RESID 119 (E): HA 3.954 3.954 4.086 -0.132 RESID 119 (E): C 169.700 169.700 178.404 -8.704 RESID 119 (E): CA 60.016 60.016 59.321 0.695 RESID 119 (E): CB 28.990 28.990 29.281 -0.291 RESID 119 (E): H 8.747 8.747 8.492 0.255 RESID 120 (Q): N 121.575 121.575 114.664 6.911 RESID 120 (Q): HA 3.932 3.932 4.488 -0.556 RESID 120 (Q): C 177.900 177.900 177.505 0.395 RESID 120 (Q): CA 59.022 59.022 56.244 2.778 RESID 120 (Q): CB 28.870 28.870 29.571 -0.701 RESID 120 (Q): H 7.716 7.716 7.958 -0.242 RESID 121 (I): N 120.829 120.829 119.943 0.886 RESID 121 (I): HA 3.511 3.511 3.871 -0.360 RESID 121 (I): CA 65.948 65.948 63.719 2.229 RESID 121 (I): CB 38.026 38.026 36.256 1.770 RESID 121 (I): H 8.282 8.282 7.417 0.865 RESID 122 (E): N 119.183 119.183 121.083 -1.900 RESID 122 (E): HA 3.760 3.760 4.064 -0.304 RESID 122 (E): C 178.900 178.900 177.586 1.314 RESID 122 (E): CA 59.188 59.188 59.182 0.006 RESID 122 (E): CB 28.963 28.963 28.427 0.536 RESID 122 (E): H 8.192 8.192 8.390 -0.198 RESID 123 (Y): N 120.766 120.766 120.233 0.533 RESID 123 (Y): HA 4.010 4.010 4.458 -0.448 RESID 123 (Y): C 177.700 177.700 177.447 0.253 RESID 123 (Y): CA 61.797 61.797 60.965 0.832 RESID 123 (Y): CB 37.919 37.919 40.338 -2.419 RESID 123 (Y): H 7.637 7.637 7.882 -0.245 RESID 124 (V): N 122.269 122.269 119.551 2.718 RESID 124 (V): HA 3.139 3.139 4.079 -0.940 RESID 124 (V): C 170.900 170.900 177.744 -6.844 RESID 124 (V): CA 67.172 67.172 65.529 1.643 RESID 124 (V): CB 31.308 31.308 31.612 -0.304 RESID 124 (V): H 7.976 7.976 8.595 -0.619 RESID 125 (K): N 117.140 117.140 115.955 1.185 RESID 125 (K): HA 3.189 3.189 4.411 -1.222 RESID 125 (K): CA 58.878 58.878 57.364 1.514 RESID 125 (K): CB 32.179 32.179 32.257 -0.078 RESID 125 (K): H 7.967 7.967 8.261 -0.294 RESID 126 (A): N 118.076 118.076 124.000 -5.924 RESID 126 (A): HA 4.174 4.174 4.123 0.051 RESID 126 (A): C 178.500 178.500 178.305 0.195 RESID 126 (A): CA 52.910 52.910 54.750 -1.840 RESID 126 (A): CB 19.425 19.425 18.975 0.450 RESID 126 (A): H 7.386 7.386 7.692 -0.306 RESID 127 (N): N 114.608 114.608 113.938 0.670 RESID 127 (N): HA 4.647 4.647 4.757 -0.110 RESID 127 (N): C 173.900 173.900 173.974 -0.074 RESID 127 (N): CA 54.749 54.749 52.014 2.735 RESID 127 (N): CB 41.696 41.696 40.917 0.779 RESID 127 (N): H 7.276 7.276 8.031 -0.755 RESID 128 (L): N 122.909 122.909 117.408 5.501 RESID 128 (L): HA 4.529 4.529 4.415 0.114 RESID 128 (L): CA 53.867 53.867 56.105 -2.238 RESID 128 (L): CB 41.539 41.539 39.190 2.349 RESID 128 (L): H 7.985 7.985 8.087 -0.102 RESID 129 (P): HA 4.448 4.448 3.739 0.709 RESID 129 (P): C 177.500 177.500 175.770 1.730 RESID 129 (P): CA 62.193 62.193 64.459 -2.266 RESID 129 (P): CB 32.142 32.142 31.401 0.741 RESID 130 (Q): N 122.257 122.257 116.936 5.321 RESID 130 (Q): HA 4.110 4.110 3.904 0.206 RESID 130 (Q): CA 56.201 56.201 55.228 0.973 RESID 130 (Q): CB 30.013 30.013 29.920 0.093 RESID 130 (Q): H 8.493 8.493 8.115 0.378 RESID 131 (K): N 125.905 125.905 124.760 1.145 RESID 131 (K): HA 4.181 4.181 4.460 -0.279 RESID 131 (K): C 176.400 176.400 175.498 0.902 RESID 131 (K): CA 56.137 56.137 55.825 0.312 RESID 131 (K): CB 35.078 35.078 34.314 0.764 RESID 131 (K): H 8.180 8.180 8.509 -0.329 RESID 132 (G): N 123.073 123.073 109.554 13.519 RESID 132 (G): H 8.071 8.071 8.533 -0.462 RESID 133 (D): CA 54.013 54.013 53.528 0.485 RESID 133 (D): CB 40.622 40.622 42.033 -1.411 RESID 134 (G): N 108.689 108.689 111.844 -3.155 RESID 134 (G): CA 45.194 45.194 45.301 -0.107 RESID 134 (G): H 7.729 7.729 8.349 -0.620 RESID 135 (Y): HA 4.723 4.723 4.167 0.556 RESID 135 (Y): C 175.300 175.300 176.051 -0.751 RESID 135 (Y): CA 58.138 58.138 57.536 0.602 RESID 135 (Y): CB 40.943 40.943 38.635 2.308 RESID 136 (D): N 122.768 122.768 119.294 3.474 RESID 136 (D): HA 4.547 4.547 4.264 0.283 RESID 136 (D): C 175.100 175.100 177.324 -2.224 RESID 136 (D): CA 52.882 52.882 55.991 -3.109 RESID 136 (D): CB 41.308 41.308 40.333 0.975 RESID 136 (D): H 8.737 8.737 8.735 0.002 RESID 137 (Y): N 124.052 124.052 119.572 4.480 RESID 137 (Y): HA 4.218 4.218 4.440 -0.222 RESID 137 (Y): C 176.000 176.000 175.131 0.869 RESID 137 (Y): CA 58.786 58.786 57.892 0.894 RESID 137 (Y): CB 38.481 38.481 37.118 1.363 RESID 137 (Y): H 7.526 7.526 8.175 -0.649 RESID 138 (A): N 124.484 124.484 121.821 2.663 RESID 138 (A): HA 3.867 3.867 4.637 -0.770 RESID 138 (A): CA 54.520 54.520 51.539 2.981 RESID 138 (A): CB 18.142 18.142 18.110 0.032 RESID 138 (A): H 7.839 7.839 7.749 0.090 RESID 139 (A): N 119.418 119.418 122.941 -3.523 RESID 139 (A): HA 4.070 4.070 4.086 -0.016 RESID 139 (A): CA 53.304 53.304 55.972 -2.668 RESID 139 (A): CB 18.856 18.856 18.560 0.296 RESID 139 (A): H 7.632 7.632 8.063 -0.431 RESID 140 (W): N 119.411 119.411 119.732 -0.321 RESID 140 (W): HA 4.443 4.443 4.640 -0.197 RESID 140 (W): C 169.900 169.900 177.685 -7.785 RESID 140 (W): CA 58.403 58.403 60.173 -1.770 RESID 140 (W): CB 30.053 30.053 29.299 0.754 RESID 140 (W): H 7.618 7.618 8.413 -0.795 RESID 141 (V): N 119.003 119.003 115.574 3.429 RESID 141 (V): HA 3.788 3.788 4.021 -0.233 RESID 141 (V): C 177.600 177.600 177.328 0.272 RESID 141 (V): CA 62.843 62.843 64.968 -2.125 RESID 141 (V): CB 32.438 32.438 31.073 1.365 RESID 141 (V): H 7.715 7.715 8.290 -0.575 RESID 142 (K): N 123.396 123.396 119.688 3.708 RESID 142 (K): HA 4.183 4.183 4.068 0.115 RESID 142 (K): CA 56.610 56.610 57.709 -1.099 RESID 142 (K): CB 32.952 32.952 32.514 0.438 RESID 142 (K): H 7.655 7.655 7.803 -0.148 RESID 143 (T): N 114.838 114.838 115.877 -1.039 RESID 143 (T): HA 4.262 4.262 3.678 0.584 RESID 143 (T): CA 61.601 61.601 64.112 -2.510 RESID 143 (T): CB 69.843 69.843 67.264 2.579 RESID 143 (T): H 7.904 7.904 8.027 -0.123 N HA C CA CB H RESID 3 (S): 1.224 ----- 0.739 -3.408 -1.471 -0.177 RESID 4 (S): -4.092 -0.237 -0.823 0.501 -0.101 -0.126 RESID 5 (G): -2.399 ----- 1.885 -0.782 ----- -0.455 RESID 6 (V): 1.944 0.074 ----- 0.801 -0.453 0.271 RESID 7 (T): -0.110 -0.168 ----- 0.653 0.803 0.235 RESID 8 (A): -1.865 -0.197 ----- 0.442 -0.887 0.069 RESID 9 (E): 0.372 -0.015 -9.631 0.371 0.019 0.339 RESID 10 (Q): 2.334 -0.397 -0.407 -0.378 0.414 -0.097 RESID 11 (M): 2.274 -0.135 1.019 0.078 -0.746 0.372 RESID 12 (Q): 0.235 -0.241 0.717 0.713 -1.591 -0.106 RESID 13 (E): 0.341 -0.064 -8.624 0.181 -0.556 -0.396 RESID 14 (F): -0.599 0.762 1.227 -2.594 -1.016 -0.040 RESID 15 (K): 2.574 0.353 -0.529 0.491 0.194 0.715 RESID 16 (Q): -0.052 -0.241 -8.810 1.255 -0.427 0.187 RESID 17 (S): -1.774 0.055 -1.811 -0.649 -0.349 -0.023 RESID 18 (F): 6.256 -0.856 0.496 5.174 2.451 0.257 RESID 19 (D): -6.289 0.071 1.582 0.611 -0.713 0.717 RESID 20 (A): 0.309 -0.298 -9.278 0.271 -1.391 -0.685 RESID 21 (F): -2.025 -0.245 -0.347 0.235 -0.924 -0.449 RESID 22 (D): 6.538 -0.041 1.547 -3.156 -0.453 -1.108 RESID 23 (G): 7.245 ----- 0.599 3.145 ----- -0.803 RESID 24 (N): -4.962 -0.113 0.200 -1.319 -2.591 -0.542 RESID 25 (H): 4.014 -0.256 0.080 -1.080 -0.835 -0.983 RESID 26 (D): -2.991 1.593 ----- -0.597 2.881 0.030 RESID 27 (G): 8.994 ----- 0.021 0.730 ----- 2.255 RESID 28 (I): 1.456 -0.888 1.353 -1.821 1.988 -0.168 RESID 29 (L): 1.379 0.502 0.783 -0.980 -4.895 0.145 RESID 30 (D): 3.901 -0.095 -2.247 -0.539 -3.370 -0.192 RESID 31 (K): -4.614 -0.424 -8.524 1.693 0.777 -0.494 RESID 32 (L): 1.057 0.049 -1.520 -0.921 0.004 0.334 RESID 33 (E): 4.324 0.001 ----- -0.452 2.288 0.266 RESID 34 (F): -3.846 0.016 -0.600 -0.929 -2.380 1.063 RESID 35 (R): 3.095 -0.084 0.792 -0.001 -0.062 -0.882 RESID 36 (S): 1.174 -0.252 ----- -0.253 -0.072 0.302 RESID 37 (C): 2.353 -2.312 ----- -0.606 -1.228 -0.742 RESID 38 (L): -3.525 -0.154 -8.252 1.105 0.270 0.030 RESID 39 (S): -0.388 -0.212 0.905 0.460 -1.099 0.263 RESID 40 (S): 0.878 -0.088 -0.108 0.541 -0.238 -0.345 RESID 41 (M): -2.165 -0.153 0.383 0.737 1.381 -0.628 RESID 42 (G): 0.191 ----- 1.446 0.377 ----- -0.097 RESID 43 (L): -0.149 -0.345 -0.762 0.690 -0.646 -0.533 RESID 44 (I): -1.295 -0.206 -0.535 -0.399 1.386 -0.684 RESID 45 (D): 3.443 -0.025 -1.652 -2.502 0.261 -0.148 RESID 46 (I): 4.332 0.362 -1.726 -3.840 1.762 -0.307 RESID 47 (D): 2.018 0.086 -1.477 -3.223 0.114 0.040 RESID 48 (F): 0.520 -0.149 2.101 1.103 -0.389 0.490 RESID 49 (T): -8.516 0.035 0.622 -1.810 1.668 0.179 RESID 50 (G): -4.156 ----- ----- 0.281 ----- -0.383 RESID 51 (G): -0.673 ----- ----- 0.723 ----- 0.437 RESID 52 (E): 4.882 -0.302 0.365 1.005 -0.976 -0.576 RESID 53 (D): 4.692 0.174 -0.575 -2.554 2.634 -0.574 RESID 54 (A): 3.668 0.091 -8.848 0.270 0.302 -0.241 RESID 55 (Q): 1.386 -0.033 0.329 0.307 -0.115 0.043 RESID 56 (Y): -0.735 -0.027 -0.579 0.668 0.140 -0.414 RESID 57 (D): -0.388 0.050 -0.200 0.108 -0.242 0.413 RESID 58 (A): -1.693 -0.080 -9.686 -0.037 -0.564 -0.664 RESID 59 (I): 2.020 -0.147 0.321 0.328 0.746 -0.051 RESID 60 (Y): -1.369 -0.483 1.081 0.757 -0.734 -0.427 RESID 61 (N): 2.451 -0.173 0.828 -0.348 -0.349 -0.024 RESID 62 (N): 1.786 -0.191 ----- 0.471 -0.434 0.307 RESID 63 (V): 0.293 -0.400 ----- 0.921 -0.437 0.219 RESID 64 (T): -5.855 -0.704 1.991 3.095 0.657 -0.115 RESID 65 (K): -8.747 -0.252 -0.120 1.608 0.414 -0.896 RESID 66 (G): -3.210 ----- 1.727 -0.530 ----- -0.342 RESID 67 (E): 2.016 -0.309 1.262 2.220 -2.340 -0.399 RESID 68 (N): -2.200 -0.994 -0.290 0.586 -1.956 -0.115 RESID 69 (G): -3.373 ----- -1.146 -0.805 ----- -2.005 RESID 70 (V): -3.018 -0.519 -0.030 0.190 0.230 0.513 RESID 71 (S): 1.206 -0.546 -1.660 0.889 -0.166 0.650 RESID 72 (F): 3.250 -0.808 -0.588 1.370 -0.049 0.731 RESID 73 (D): -3.150 -0.270 0.696 0.526 1.245 1.018 RESID 74 (N): 0.046 -0.211 -0.092 -0.758 -1.535 -0.374 RESID 75 (Y): 3.103 -0.550 -1.359 0.416 0.296 -0.227 RESID 76 (V): 0.829 -1.239 -1.290 0.485 0.326 -0.024 RESID 77 (Q): -3.809 -0.296 -0.717 -0.261 -0.508 -1.169 RESID 78 (Y): -1.918 -0.026 -0.287 -0.424 0.152 -0.393 RESID 79 (M): -2.086 -0.164 -8.017 -1.483 -1.400 -0.585 RESID 80 (K): 2.244 -0.035 -0.749 -0.167 0.259 -0.092 RESID 81 (E): -1.599 -0.052 -0.650 -0.870 -0.222 -0.418 RESID 82 (K): 0.014 -0.324 ----- -1.518 -0.932 -0.097 RESID 83 (N): 1.589 0.065 0.255 -1.816 0.360 -0.149 RESID 84 (D): 2.091 -0.029 ----- -0.793 -0.097 0.145 RESID 85 (E): 3.161 -0.072 ----- 0.114 0.723 0.357 RESID 86 (N): 0.237 -0.116 ----- 0.460 -0.599 0.583 RESID 87 (P): ----- -0.091 ----- -0.453 -0.417 ----- RESID 88 (S): -1.775 ----- ----- 1.008 0.143 -0.745 RESID 89 (P): ----- -0.353 1.049 1.686 1.767 ----- RESID 90 (E): -1.487 0.043 -0.135 -0.324 0.435 -0.305 RESID 91 (Q): 1.531 0.079 0.280 -0.329 0.835 -0.297 RESID 92 (L): 0.206 -0.756 -0.199 -0.578 -0.911 -0.037 RESID 93 (N): 3.010 -0.336 1.333 1.968 -0.367 0.354 RESID 94 (E): -0.983 -0.223 0.401 0.870 -0.881 0.087 RESID 95 (I): -1.087 0.026 0.857 0.390 1.155 -0.423 RESID 96 (F): 2.493 0.056 -0.787 -2.913 -0.641 0.434 RESID 97 (S): 0.516 -0.253 0.074 0.214 0.275 -0.142 RESID 98 (T): -2.582 -0.019 -0.274 -1.415 0.301 0.001 RESID 99 (I): -1.241 0.195 -1.074 -1.801 0.676 -0.594 RESID 100 (A): 3.158 -0.293 ----- 0.990 0.394 -0.015 RESID 101 (A): -1.404 0.022 ----- 0.399 1.447 -0.382 RESID 102 (G): -2.145 ----- 0.111 0.258 ----- 0.058 RESID 103 (K): 0.976 -0.239 0.900 1.618 -0.765 0.105 RESID 104 (D): 1.232 0.006 -0.374 -0.153 -0.509 0.011 RESID 105 (S): -0.889 0.307 0.907 -0.928 0.248 -0.488 RESID 106 (I): 0.707 0.291 ----- -0.539 -0.095 0.185 RESID 107 (T): ----- 0.167 ----- 0.940 0.041 ----- RESID 108 (E): -0.359 -0.092 ----- 0.459 0.087 0.358 RESID 109 (T): -0.049 -0.045 ----- -0.709 -0.162 -0.166 RESID 110 (D): 1.331 -0.327 ----- 0.734 0.175 -0.500 RESID 111 (M): 2.316 -0.755 ----- 3.529 2.509 -0.097 RESID 112 (Q): 2.115 -0.323 ----- 0.913 -0.315 -0.120 RESID 113 (K): 2.492 -0.211 ----- 2.597 0.397 0.349 RESID 114 (A): -2.028 0.014 -0.088 -0.011 2.420 0.075 RESID 115 (G): 25.477 ----- 1.102 0.797 ----- -0.055 RESID 116 (M): -0.863 -0.301 -1.110 2.937 1.649 -0.095 RESID 117 (S): -1.018 -0.177 -0.897 -1.401 1.604 -0.294 RESID 118 (A): -5.345 -0.049 -9.235 0.783 -0.662 -0.019 RESID 119 (E): 0.433 -0.132 -8.704 0.695 -0.291 0.255 RESID 120 (Q): 6.911 -0.556 0.395 2.778 -0.701 -0.242 RESID 121 (I): 0.886 -0.360 ----- 2.229 1.770 0.865 RESID 122 (E): -1.900 -0.304 1.314 0.006 0.536 -0.198 RESID 123 (Y): 0.533 -0.448 0.253 0.832 -2.419 -0.245 RESID 124 (V): 2.718 -0.940 -6.844 1.643 -0.304 -0.619 RESID 125 (K): 1.185 -1.222 ----- 1.514 -0.078 -0.294 RESID 126 (A): -5.924 0.051 0.195 -1.840 0.450 -0.306 RESID 127 (N): 0.670 -0.110 -0.074 2.735 0.779 -0.755 RESID 128 (L): 5.501 0.114 ----- -2.238 2.349 -0.102 RESID 129 (P): ----- 0.709 1.730 -2.266 0.741 ----- RESID 130 (Q): 5.321 0.206 ----- 0.973 0.093 0.378 RESID 131 (K): 1.145 -0.279 0.902 0.312 0.764 -0.329 RESID 132 (G): 13.519 ----- ----- ----- ----- -0.462 RESID 133 (D): ----- ----- ----- 0.485 -1.411 ----- RESID 134 (G): -3.155 ----- ----- -0.107 ----- -0.620 RESID 135 (Y): ----- 0.556 -0.751 0.602 2.308 ----- RESID 136 (D): 3.474 0.283 -2.224 -3.109 0.975 0.002 RESID 137 (Y): 4.480 -0.222 0.869 0.894 1.363 -0.649 RESID 138 (A): 2.663 -0.770 ----- 2.981 0.032 0.090 RESID 139 (A): -3.523 -0.016 ----- -2.668 0.296 -0.431 RESID 140 (W): -0.321 -0.197 -7.785 -1.770 0.754 -0.795 RESID 141 (V): 3.429 -0.233 0.272 -2.125 1.365 -0.575 RESID 142 (K): 3.708 0.115 ----- -1.099 0.438 -0.148 RESID 143 (T): -1.039 0.584 ----- -2.510 2.579 -0.123 DATA CS_STAT_INFO N RMS: 3.935 ppm Count: 135 Average Difference: -0.601 +/- 3.904 ppm DATA CS_STAT_INFO HA RMS: 0.435 ppm Count: 145 Average Difference: 0.131 +/- 0.416 ppm DATA CS_STAT_INFO C RMS: 3.245 ppm Count: 104 Average Difference: 0.955 +/- 3.116 ppm DATA CS_STAT_INFO CA RMS: 1.490 ppm Count: 141 Average Difference: -0.033 +/- 1.495 ppm DATA CS_STAT_INFO CB RMS: 1.223 ppm Count: 129 Average Difference: -0.061 +/- 1.226 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 135 Average Difference: 0.119 +/- 0.499 ppm ############################################################################ For conformer 41: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 173.648 5.252 RESID 2 (S): CA 57.200 57.200 59.093 -1.893 RESID 3 (S): N 121.400 121.400 116.388 5.012 RESID 3 (S): C 174.700 174.700 173.520 1.180 RESID 3 (S): CA 54.500 54.500 57.989 -3.489 RESID 3 (S): CB 63.800 63.800 64.025 -0.225 RESID 3 (S): H 7.600 7.600 8.325 -0.725 RESID 4 (S): N 118.232 118.232 120.267 -2.035 RESID 4 (S): HA 4.352 4.352 4.757 -0.405 RESID 4 (S): C 175.000 175.000 174.124 0.876 RESID 4 (S): CA 58.739 58.739 57.987 0.752 RESID 4 (S): CB 63.735 63.735 64.256 -0.521 RESID 4 (S): H 8.245 8.245 9.526 -1.281 RESID 5 (G): N 111.015 111.015 108.576 2.439 RESID 5 (G): C 175.900 175.900 173.346 2.554 RESID 5 (G): CA 45.178 45.178 43.874 1.304 RESID 5 (G): H 8.282 8.282 8.112 0.170 RESID 6 (V): N 119.582 119.582 119.920 -0.338 RESID 6 (V): HA 4.336 4.336 3.959 0.377 RESID 6 (V): CA 61.360 61.360 62.161 -0.801 RESID 6 (V): CB 33.324 33.324 32.065 1.259 RESID 6 (V): H 7.829 7.829 8.133 -0.304 RESID 7 (T): N 118.152 118.152 120.455 -2.303 RESID 7 (T): HA 4.319 4.319 4.339 -0.020 RESID 7 (T): CA 61.162 61.162 60.747 0.415 RESID 7 (T): CB 71.098 71.098 71.433 -0.335 RESID 7 (T): H 8.366 8.366 8.026 0.340 RESID 8 (A): N 124.443 124.443 127.105 -2.662 RESID 8 (A): HA 4.013 4.013 4.063 -0.050 RESID 8 (A): CA 55.321 55.321 55.140 0.181 RESID 8 (A): CB 17.954 17.954 18.961 -1.007 RESID 8 (A): H 8.796 8.796 8.747 0.049 RESID 9 (E): N 118.606 118.606 117.893 0.713 RESID 9 (E): HA 3.922 3.922 3.973 -0.051 RESID 9 (E): C 169.300 169.300 178.942 -9.642 RESID 9 (E): CA 60.093 60.093 59.568 0.525 RESID 9 (E): CB 28.933 28.933 28.951 -0.017 RESID 9 (E): H 8.646 8.646 8.422 0.224 RESID 10 (Q): N 121.225 121.225 119.241 1.984 RESID 10 (Q): HA 3.693 3.693 4.328 -0.635 RESID 10 (Q): C 177.800 177.800 178.253 -0.453 RESID 10 (Q): CA 58.328 58.328 58.396 -0.068 RESID 10 (Q): CB 28.672 28.672 28.409 0.263 RESID 10 (Q): H 7.685 7.685 7.693 -0.008 RESID 11 (M): N 118.608 118.608 117.117 1.491 RESID 11 (M): HA 4.312 4.312 4.026 0.286 RESID 11 (M): C 178.800 178.800 178.570 0.230 RESID 11 (M): CA 57.764 57.764 57.520 0.244 RESID 11 (M): CB 30.911 30.911 31.305 -0.395 RESID 11 (M): H 8.346 8.346 7.967 0.379 RESID 12 (Q): N 118.886 118.886 119.399 -0.513 RESID 12 (Q): HA 4.054 4.054 4.244 -0.190 RESID 12 (Q): C 178.500 178.500 178.324 0.176 RESID 12 (Q): CA 58.776 58.776 58.617 0.159 RESID 12 (Q): CB 28.168 28.168 28.769 -0.601 RESID 12 (Q): H 7.737 7.737 7.944 -0.207 RESID 13 (E): N 121.503 121.503 120.961 0.542 RESID 13 (E): HA 4.057 4.057 4.057 0.000 RESID 13 (E): C 170.100 170.100 178.934 -8.834 RESID 13 (E): CA 59.477 59.477 59.357 0.120 RESID 13 (E): CB 29.118 29.118 29.508 -0.390 RESID 13 (E): H 7.614 7.614 8.054 -0.440 RESID 14 (F): N 119.656 119.656 120.403 -0.747 RESID 14 (F): HA 5.120 5.120 4.313 0.807 RESID 14 (F): C 178.400 178.400 178.184 0.216 RESID 14 (F): CA 57.878 57.878 60.456 -2.578 RESID 14 (F): CB 37.830 37.830 38.899 -1.069 RESID 14 (F): H 8.661 8.661 8.820 -0.159 RESID 15 (K): N 121.752 121.752 118.711 3.041 RESID 15 (K): HA 4.030 4.030 4.409 -0.379 RESID 15 (K): C 177.600 177.600 178.060 -0.460 RESID 15 (K): CA 59.095 59.095 58.642 0.453 RESID 15 (K): CB 32.008 32.008 32.242 -0.234 RESID 15 (K): H 8.620 8.620 8.056 0.564 RESID 16 (Q): N 117.648 117.648 117.425 0.223 RESID 16 (Q): HA 4.132 4.132 4.218 -0.086 RESID 16 (Q): C 169.500 169.500 178.107 -8.607 RESID 16 (Q): CA 59.172 59.172 58.985 0.187 RESID 16 (Q): CB 28.548 28.548 29.576 -1.028 RESID 16 (Q): H 7.994 7.994 7.865 0.129 RESID 17 (S): N 115.990 115.990 117.652 -1.662 RESID 17 (S): HA 4.353 4.353 4.279 0.074 RESID 17 (S): C 175.100 175.100 176.572 -1.472 RESID 17 (S): CA 61.404 61.404 61.894 -0.490 RESID 17 (S): CB 62.851 62.851 63.362 -0.511 RESID 17 (S): H 8.238 8.238 8.197 0.041 RESID 18 (F): N 124.236 124.236 120.542 3.694 RESID 18 (F): HA 3.626 3.626 4.493 -0.867 RESID 18 (F): C 177.400 177.400 176.851 0.549 RESID 18 (F): CA 62.408 62.408 59.784 2.624 RESID 18 (F): CB 40.164 40.164 39.226 0.938 RESID 18 (F): H 8.605 8.605 8.428 0.177 RESID 19 (D): N 116.393 116.393 120.627 -4.234 RESID 19 (D): HA 4.297 4.297 4.299 -0.002 RESID 19 (D): C 178.900 178.900 176.886 2.014 RESID 19 (D): CA 57.151 57.151 55.395 1.756 RESID 19 (D): CB 40.100 40.100 41.262 -1.162 RESID 19 (D): H 8.539 8.539 7.669 0.870 RESID 20 (A): N 121.291 121.291 123.137 -1.846 RESID 20 (A): HA 3.865 3.865 4.104 -0.239 RESID 20 (A): C 169.300 169.300 178.876 -9.576 RESID 20 (A): CA 54.443 54.443 54.501 -0.058 RESID 20 (A): CB 17.830 17.830 19.204 -1.374 RESID 20 (A): H 7.600 7.600 7.991 -0.391 RESID 21 (F): N 114.007 114.007 114.368 -0.361 RESID 21 (F): HA 4.287 4.287 4.587 -0.300 RESID 21 (F): C 175.000 175.000 176.290 -1.290 RESID 21 (F): CA 59.469 59.469 59.267 0.202 RESID 21 (F): CB 39.508 39.508 40.248 -0.740 RESID 21 (F): H 7.308 7.308 8.148 -0.840 RESID 22 (D): N 122.514 122.514 117.525 4.989 RESID 22 (D): HA 4.402 4.402 4.389 0.013 RESID 22 (D): C 177.500 177.500 178.085 -0.585 RESID 22 (D): CA 52.146 52.146 57.043 -4.897 RESID 22 (D): CB 38.170 38.170 39.236 -1.066 RESID 22 (D): H 7.356 7.356 8.201 -0.845 RESID 23 (G): N 111.760 111.760 107.544 4.216 RESID 23 (G): C 174.300 174.300 174.373 -0.073 RESID 23 (G): CA 47.327 47.327 45.091 2.236 RESID 23 (G): H 7.578 7.578 8.026 -0.448 RESID 24 (N): N 113.459 113.459 119.553 -6.094 RESID 24 (N): HA 4.578 4.578 4.396 0.182 RESID 24 (N): C 175.100 175.100 174.337 0.763 RESID 24 (N): CA 50.900 50.900 52.842 -1.942 RESID 24 (N): CB 36.737 36.737 37.292 -0.555 RESID 24 (N): H 7.506 7.506 8.186 -0.680 RESID 25 (H): N 115.226 115.226 112.518 2.708 RESID 25 (H): HA 4.194 4.194 4.291 -0.097 RESID 25 (H): C 174.100 174.100 174.348 -0.248 RESID 25 (H): CA 56.193 56.193 56.135 0.058 RESID 25 (H): CB 26.312 26.312 27.869 -1.557 RESID 25 (H): H 7.567 7.567 8.236 -0.669 RESID 26 (D): N 118.449 118.449 121.082 -2.633 RESID 26 (D): HA 4.650 4.650 4.470 0.180 RESID 26 (D): CA 53.145 53.145 55.688 -2.543 RESID 26 (D): CB 40.831 40.831 40.540 0.291 RESID 26 (D): H 8.209 8.209 8.685 -0.476 RESID 27 (G): N 113.412 113.412 108.674 4.738 RESID 27 (G): C 172.600 172.600 175.274 -2.674 RESID 27 (G): CA 45.746 45.746 47.304 -1.558 RESID 27 (G): H 10.418 10.418 9.005 1.413 RESID 28 (I): N 117.354 117.354 119.590 -2.236 RESID 28 (I): HA 4.773 4.773 5.256 -0.483 RESID 28 (I): C 175.500 175.500 176.430 -0.930 RESID 28 (I): CA 58.674 58.674 59.592 -0.918 RESID 28 (I): CB 42.992 42.992 39.099 3.893 RESID 28 (I): H 7.656 7.656 8.921 -1.265 RESID 29 (L): N 126.371 126.371 118.328 8.043 RESID 29 (L): HA 5.405 5.405 4.449 0.956 RESID 29 (L): C 176.000 176.000 177.106 -1.106 RESID 29 (L): CA 52.435 52.435 54.868 -2.433 RESID 29 (L): CB 41.776 41.776 40.953 0.824 RESID 29 (L): H 8.920 8.920 8.302 0.618 RESID 30 (D): N 125.973 125.973 117.483 8.490 RESID 30 (D): HA 4.658 4.658 4.217 0.441 RESID 30 (D): C 174.700 174.700 177.199 -2.499 RESID 30 (D): CA 52.633 52.633 54.786 -2.153 RESID 30 (D): CB 40.606 40.606 41.608 -1.002 RESID 30 (D): H 9.230 9.230 8.588 0.642 RESID 31 (K): N 116.128 116.128 119.475 -3.347 RESID 31 (K): HA 3.583 3.583 3.820 -0.237 RESID 31 (K): C 170.100 170.100 179.320 -9.220 RESID 31 (K): CA 60.769 60.769 59.012 1.757 RESID 31 (K): CB 33.070 33.070 32.424 0.646 RESID 31 (K): H 8.140 8.140 8.486 -0.346 RESID 32 (L): N 120.781 120.781 118.870 1.911 RESID 32 (L): HA 4.126 4.126 4.089 0.037 RESID 32 (L): C 177.500 177.500 178.380 -0.880 RESID 32 (L): CA 57.668 57.668 58.449 -0.781 RESID 32 (L): CB 41.405 41.405 41.901 -0.496 RESID 32 (L): H 8.005 8.005 8.735 -0.730 RESID 33 (E): N 124.356 124.356 119.490 4.866 RESID 33 (E): HA 4.113 4.113 4.134 -0.021 RESID 33 (E): CA 59.037 59.037 58.606 0.431 RESID 33 (E): CB 31.189 31.189 29.122 2.067 RESID 33 (E): H 8.790 8.790 7.753 1.037 RESID 34 (F): N 118.327 118.327 120.540 -2.213 RESID 34 (F): HA 4.300 4.300 4.201 0.099 RESID 34 (F): C 176.500 176.500 177.330 -0.830 RESID 34 (F): CA 59.766 59.766 60.050 -0.284 RESID 34 (F): CB 36.975 36.975 39.064 -2.089 RESID 34 (F): H 9.487 9.487 8.620 0.867 RESID 35 (R): N 121.806 121.806 119.370 2.436 RESID 35 (R): HA 3.118 3.118 3.354 -0.236 RESID 35 (R): C 178.700 178.700 178.118 0.582 RESID 35 (R): CA 59.739 59.739 60.244 -0.505 RESID 35 (R): CB 29.600 29.600 29.873 -0.273 RESID 35 (R): H 7.099 7.099 8.174 -1.075 RESID 36 (S): N 115.789 115.789 117.122 -1.333 RESID 36 (S): HA 3.957 3.957 4.127 -0.170 RESID 36 (S): CA 61.673 61.673 62.052 -0.379 RESID 36 (S): CB 62.650 62.650 62.862 -0.212 RESID 36 (S): H 7.690 7.690 7.984 -0.294 RESID 37 (C): N 123.683 123.683 120.220 3.463 RESID 37 (C): HA 2.067 2.067 4.142 -2.075 RESID 37 (C): CA 61.148 61.148 64.368 -3.220 RESID 37 (C): CB 26.027 26.027 27.193 -1.166 RESID 37 (C): H 7.528 7.528 8.532 -1.004 RESID 38 (L): N 117.642 117.642 119.094 -1.452 RESID 38 (L): HA 3.701 3.701 3.948 -0.247 RESID 38 (L): C 170.300 170.300 178.794 -8.494 RESID 38 (L): CA 58.198 58.198 57.049 1.149 RESID 38 (L): CB 41.143 41.143 40.907 0.236 RESID 38 (L): H 7.901 7.901 8.023 -0.122 RESID 39 (S): N 115.268 115.268 116.002 -0.734 RESID 39 (S): HA 4.118 4.118 4.308 -0.190 RESID 39 (S): C 178.300 178.300 175.981 2.319 RESID 39 (S): CA 61.488 61.488 61.319 0.168 RESID 39 (S): CB 62.551 62.551 62.921 -0.370 RESID 39 (S): H 8.344 8.344 8.250 0.094 RESID 40 (S): N 119.842 119.842 115.320 4.522 RESID 40 (S): HA 4.253 4.253 4.444 -0.191 RESID 40 (S): C 175.800 175.800 175.575 0.225 RESID 40 (S): CA 61.687 61.687 59.911 1.776 RESID 40 (S): CB 63.050 63.050 63.355 -0.305 RESID 40 (S): H 7.900 7.900 7.944 -0.044 RESID 41 (M): N 117.799 117.799 119.801 -2.002 RESID 41 (M): HA 4.427 4.427 4.378 0.049 RESID 41 (M): C 176.200 176.200 176.193 0.007 RESID 41 (M): CA 56.154 56.154 56.108 0.046 RESID 41 (M): CB 34.320 34.320 34.225 0.095 RESID 41 (M): H 7.364 7.364 7.664 -0.300 RESID 42 (G): N 107.942 107.942 107.518 0.424 RESID 42 (G): C 175.100 175.100 173.803 1.297 RESID 42 (G): CA 46.107 46.107 45.183 0.924 RESID 42 (G): H 7.741 7.741 7.962 -0.221 RESID 43 (L): N 118.548 118.548 118.797 -0.249 RESID 43 (L): HA 4.192 4.192 4.851 -0.659 RESID 43 (L): C 176.200 176.200 176.183 0.017 RESID 43 (L): CA 55.772 55.772 55.127 0.645 RESID 43 (L): CB 43.192 43.192 43.691 -0.499 RESID 43 (L): H 7.721 7.721 8.438 -0.717 RESID 44 (I): N 112.479 112.479 119.855 -7.376 RESID 44 (I): HA 4.327 4.327 4.148 0.179 RESID 44 (I): C 174.200 174.200 174.829 -0.629 RESID 44 (I): CA 58.969 58.969 59.037 -0.068 RESID 44 (I): CB 41.218 41.218 40.711 0.507 RESID 44 (I): H 7.024 7.024 8.191 -1.167 RESID 45 (D): N 123.389 123.389 119.524 3.865 RESID 45 (D): HA 4.513 4.513 4.573 -0.060 RESID 45 (D): C 176.000 176.000 177.061 -1.061 RESID 45 (D): CA 54.284 54.284 55.343 -1.059 RESID 45 (D): CB 41.201 41.201 41.294 -0.093 RESID 45 (D): H 8.424 8.424 8.544 -0.120 RESID 46 (I): N 121.098 121.098 117.557 3.541 RESID 46 (I): HA 3.875 3.875 3.598 0.277 RESID 46 (I): C 175.500 175.500 176.933 -1.433 RESID 46 (I): CA 61.644 61.644 64.108 -2.464 RESID 46 (I): CB 38.912 38.912 35.902 3.010 RESID 46 (I): H 7.972 7.972 8.848 -0.876 RESID 47 (D): N 123.479 123.479 121.950 1.529 RESID 47 (D): HA 4.530 4.530 4.305 0.225 RESID 47 (D): C 176.000 176.000 177.234 -1.234 RESID 47 (D): CA 53.801 53.801 56.953 -3.152 RESID 47 (D): CB 41.216 41.216 40.938 0.278 RESID 47 (D): H 8.138 8.138 8.177 -0.039 RESID 48 (F): N 122.260 122.260 119.220 3.040 RESID 48 (F): HA 4.534 4.534 4.697 -0.163 RESID 48 (F): C 176.400 176.400 175.361 1.039 RESID 48 (F): CA 58.067 58.067 57.326 0.741 RESID 48 (F): CB 39.188 39.188 38.260 0.928 RESID 48 (F): H 8.174 8.174 7.504 0.670 RESID 49 (T): N 115.040 115.040 120.206 -5.166 RESID 49 (T): HA 4.188 4.188 4.279 -0.091 RESID 49 (T): C 175.500 175.500 174.585 0.915 RESID 49 (T): CA 62.578 62.578 63.564 -0.986 RESID 49 (T): CB 69.866 69.866 68.694 1.172 RESID 49 (T): H 8.251 8.251 8.457 -0.206 RESID 50 (G): N 111.084 111.084 115.957 -4.873 RESID 50 (G): CA 45.502 45.502 45.733 -0.231 RESID 50 (G): H 7.848 7.848 8.107 -0.259 RESID 51 (G): N 109.185 109.185 109.414 -0.229 RESID 51 (G): CA 45.027 45.027 44.150 0.877 RESID 51 (G): H 8.053 8.053 8.371 -0.318 RESID 52 (E): N 121.293 121.293 118.814 2.479 RESID 52 (E): HA 4.180 4.180 4.346 -0.166 RESID 52 (E): C 176.300 176.300 176.677 -0.377 RESID 52 (E): CA 56.886 56.886 58.987 -2.101 RESID 52 (E): CB 30.180 30.180 30.083 0.097 RESID 52 (E): H 8.283 8.283 8.618 -0.335 RESID 53 (D): N 123.950 123.950 117.876 6.074 RESID 53 (D): HA 4.619 4.619 4.812 -0.193 RESID 53 (D): C 176.200 176.200 177.735 -1.535 RESID 53 (D): CA 54.205 54.205 54.769 -0.564 RESID 53 (D): CB 41.734 41.734 42.087 -0.353 RESID 53 (D): H 8.653 8.653 8.003 0.650 RESID 54 (A): N 125.053 125.053 123.523 1.530 RESID 54 (A): HA 4.090 4.090 4.128 -0.038 RESID 54 (A): C 170.500 170.500 179.009 -8.509 RESID 54 (A): CA 55.025 55.025 54.449 0.576 RESID 54 (A): CB 18.681 18.681 18.412 0.269 RESID 54 (A): H 8.274 8.274 8.867 -0.593 RESID 55 (Q): N 119.004 119.004 119.558 -0.554 RESID 55 (Q): HA 4.059 4.059 4.082 -0.023 RESID 55 (Q): C 178.700 178.700 177.720 0.980 RESID 55 (Q): CA 58.824 58.824 58.557 0.267 RESID 55 (Q): CB 28.216 28.216 28.438 -0.222 RESID 55 (Q): H 8.223 8.223 8.368 -0.145 RESID 56 (Y): N 120.546 120.546 119.887 0.659 RESID 56 (Y): HA 4.151 4.151 4.455 -0.304 RESID 56 (Y): C 176.600 176.600 177.187 -0.587 RESID 56 (Y): CA 60.802 60.802 58.980 1.822 RESID 56 (Y): CB 37.560 37.560 38.694 -1.134 RESID 56 (Y): H 8.210 8.210 7.957 0.253 RESID 57 (D): N 119.988 119.988 120.477 -0.489 RESID 57 (D): HA 3.835 3.835 3.669 0.166 RESID 57 (D): C 178.100 178.100 177.732 0.368 RESID 57 (D): CA 58.013 58.013 57.536 0.477 RESID 57 (D): CB 40.070 40.070 40.675 -0.605 RESID 57 (D): H 8.399 8.399 7.599 0.800 RESID 58 (A): N 120.051 120.051 120.079 -0.028 RESID 58 (A): HA 4.055 4.055 4.110 -0.055 RESID 58 (A): C 170.300 170.300 179.458 -9.158 RESID 58 (A): CA 55.069 55.069 54.559 0.510 RESID 58 (A): CB 17.960 17.960 18.492 -0.532 RESID 58 (A): H 7.311 7.311 8.048 -0.737 RESID 59 (I): N 120.713 120.713 118.353 2.360 RESID 59 (I): HA 3.673 3.673 3.903 -0.230 RESID 59 (I): C 177.900 177.900 177.558 0.342 RESID 59 (I): CA 65.433 65.433 64.906 0.527 RESID 59 (I): CB 38.891 38.891 38.708 0.183 RESID 59 (I): H 7.491 7.491 7.821 -0.330 RESID 60 (Y): N 120.054 120.054 121.298 -1.244 RESID 60 (Y): HA 3.616 3.616 3.588 0.028 RESID 60 (Y): C 178.300 178.300 177.222 1.078 RESID 60 (Y): CA 62.789 62.789 61.395 1.394 RESID 60 (Y): CB 37.908 37.908 38.146 -0.238 RESID 60 (Y): H 8.579 8.579 8.453 0.126 RESID 61 (N): N 118.196 118.196 116.286 1.910 RESID 61 (N): HA 4.069 4.069 4.192 -0.123 RESID 61 (N): C 177.400 177.400 176.933 0.467 RESID 61 (N): CA 56.137 56.137 54.994 1.143 RESID 61 (N): CB 37.892 37.892 38.016 -0.124 RESID 61 (N): H 8.423 8.423 8.549 -0.126 RESID 62 (N): N 119.601 119.601 116.867 2.734 RESID 62 (N): HA 4.386 4.386 4.510 -0.124 RESID 62 (N): CA 55.792 55.792 55.135 0.657 RESID 62 (N): CB 38.785 38.785 38.812 -0.027 RESID 62 (N): H 7.842 7.842 7.288 0.554 RESID 63 (V): N 119.736 119.736 118.829 0.907 RESID 63 (V): HA 3.578 3.578 3.797 -0.219 RESID 63 (V): CA 65.435 65.435 64.097 1.338 RESID 63 (V): CB 31.940 31.940 31.644 0.296 RESID 63 (V): H 8.236 8.236 7.302 0.934 RESID 64 (T): N 106.873 106.873 112.878 -6.005 RESID 64 (T): HA 3.741 3.741 4.427 -0.686 RESID 64 (T): C 176.700 176.700 175.883 0.817 RESID 64 (T): CA 63.553 63.553 61.364 2.189 RESID 64 (T): CB 69.964 69.964 68.328 1.636 RESID 64 (T): H 7.489 7.489 7.534 -0.045 RESID 65 (K): N 117.048 117.048 125.968 -8.920 RESID 65 (K): HA 3.834 3.834 4.204 -0.370 RESID 65 (K): C 176.900 176.900 176.234 0.666 RESID 65 (K): CA 57.080 57.080 56.055 1.025 RESID 65 (K): CB 30.114 30.114 30.560 -0.446 RESID 65 (K): H 7.486 7.486 8.545 -1.059 RESID 66 (G): N 105.864 105.864 109.057 -3.193 RESID 66 (G): C 175.300 175.300 173.694 1.606 RESID 66 (G): CA 45.113 45.113 44.715 0.398 RESID 66 (G): H 7.916 7.916 7.567 0.349 RESID 67 (E): N 120.432 120.432 119.676 0.756 RESID 67 (E): HA 4.199 4.199 3.738 0.461 RESID 67 (E): C 175.900 175.900 175.969 -0.069 RESID 67 (E): CA 56.148 56.148 56.719 -0.571 RESID 67 (E): CB 30.096 30.096 28.895 1.201 RESID 67 (E): H 7.497 7.497 8.165 -0.668 RESID 68 (N): N 119.053 119.053 123.834 -4.781 RESID 68 (N): HA 4.684 4.684 4.847 -0.163 RESID 68 (N): C 174.600 174.600 174.183 0.417 RESID 68 (N): CA 53.020 53.020 52.792 0.228 RESID 68 (N): CB 37.355 37.355 39.865 -2.510 RESID 68 (N): H 8.575 8.575 8.710 -0.135 RESID 69 (G): N 110.097 110.097 108.936 1.161 RESID 69 (G): C 171.800 171.800 173.186 -1.386 RESID 69 (G): CA 43.903 43.903 44.728 -0.825 RESID 69 (G): H 7.195 7.195 7.931 -0.736 RESID 70 (V): N 121.816 121.816 122.858 -1.042 RESID 70 (V): HA 3.542 3.542 4.148 -0.606 RESID 70 (V): C 175.200 175.200 174.729 0.471 RESID 70 (V): CA 62.807 62.807 62.623 0.184 RESID 70 (V): CB 32.625 32.625 32.851 -0.226 RESID 70 (V): H 9.166 9.166 8.499 0.667 RESID 71 (S): N 124.469 124.469 121.470 2.999 RESID 71 (S): HA 4.719 4.719 4.814 -0.095 RESID 71 (S): C 174.700 174.700 175.946 -1.246 RESID 71 (S): CA 56.645 56.645 55.630 1.015 RESID 71 (S): CB 65.072 65.072 64.594 0.478 RESID 71 (S): H 8.748 8.748 8.294 0.454 RESID 72 (F): N 123.011 123.011 119.261 3.750 RESID 72 (F): HA 3.637 3.637 4.344 -0.707 RESID 72 (F): C 176.800 176.800 177.134 -0.334 RESID 72 (F): CA 61.722 61.722 60.642 1.080 RESID 72 (F): CB 38.009 38.009 37.833 0.176 RESID 72 (F): H 9.167 9.167 8.920 0.247 RESID 73 (D): N 116.787 116.787 120.021 -3.234 RESID 73 (D): HA 3.941 3.941 4.393 -0.452 RESID 73 (D): C 178.900 178.900 178.527 0.373 RESID 73 (D): CA 57.564 57.564 57.890 -0.326 RESID 73 (D): CB 40.400 40.400 40.344 0.056 RESID 73 (D): H 8.256 8.256 8.050 0.206 RESID 74 (N): N 119.445 119.445 116.703 2.742 RESID 74 (N): HA 4.452 4.452 4.537 -0.085 RESID 74 (N): C 177.600 177.600 177.511 0.089 RESID 74 (N): CA 55.282 55.282 55.276 0.006 RESID 74 (N): CB 37.071 37.071 38.874 -1.803 RESID 74 (N): H 7.566 7.566 7.869 -0.303 RESID 75 (Y): N 125.730 125.730 122.100 3.630 RESID 75 (Y): HA 3.835 3.835 4.741 -0.906 RESID 75 (Y): C 176.200 176.200 177.814 -1.614 RESID 75 (Y): CA 62.040 62.040 61.379 0.661 RESID 75 (Y): CB 38.956 38.956 38.464 0.492 RESID 75 (Y): H 8.566 8.566 8.398 0.168 RESID 76 (V): N 119.563 119.563 119.255 0.308 RESID 76 (V): HA 2.514 2.514 3.780 -1.266 RESID 76 (V): C 177.100 177.100 178.425 -1.325 RESID 76 (V): CA 66.698 66.698 67.403 -0.705 RESID 76 (V): CB 31.477 31.477 31.648 -0.171 RESID 76 (V): H 8.183 8.183 8.410 -0.227 RESID 77 (Q): N 116.604 116.604 118.814 -2.210 RESID 77 (Q): HA 3.666 3.666 4.039 -0.373 RESID 77 (Q): C 177.700 177.700 178.292 -0.592 RESID 77 (Q): CA 58.942 58.942 58.909 0.033 RESID 77 (Q): CB 28.026 28.026 28.149 -0.123 RESID 77 (Q): H 7.252 7.252 8.143 -0.891 RESID 78 (Y): N 119.637 119.637 121.147 -1.510 RESID 78 (Y): HA 4.089 4.089 4.237 -0.148 RESID 78 (Y): C 177.300 177.300 177.898 -0.598 RESID 78 (Y): CA 61.104 61.104 61.387 -0.283 RESID 78 (Y): CB 38.676 38.676 38.572 0.104 RESID 78 (Y): H 7.546 7.546 8.064 -0.518 RESID 79 (M): N 117.108 117.108 117.453 -0.345 RESID 79 (M): HA 3.733 3.733 4.010 -0.277 RESID 79 (M): C 169.500 169.500 178.194 -8.694 RESID 79 (M): CA 55.881 55.881 56.266 -0.385 RESID 79 (M): CB 31.061 31.061 31.626 -0.565 RESID 79 (M): H 8.167 8.167 8.491 -0.324 RESID 80 (K): N 120.568 120.568 121.524 -0.956 RESID 80 (K): HA 3.958 3.958 4.165 -0.207 RESID 80 (K): C 178.100 178.100 179.109 -1.009 RESID 80 (K): CA 58.844 58.844 59.800 -0.956 RESID 80 (K): CB 32.027 32.027 32.297 -0.270 RESID 80 (K): H 8.287 8.287 8.125 0.162 RESID 81 (E): N 119.434 119.434 117.982 1.452 RESID 81 (E): HA 3.987 3.987 4.039 -0.052 RESID 81 (E): C 178.400 178.400 179.225 -0.825 RESID 81 (E): CA 58.205 58.205 58.953 -0.748 RESID 81 (E): CB 29.297 29.297 29.174 0.123 RESID 81 (E): H 7.466 7.466 7.949 -0.483 RESID 82 (K): N 119.075 119.075 118.160 0.915 RESID 82 (K): HA 3.944 3.944 3.962 -0.018 RESID 82 (K): CA 56.567 56.567 57.713 -1.146 RESID 82 (K): CB 31.055 31.055 31.660 -0.605 RESID 82 (K): H 7.665 7.665 7.837 -0.172 RESID 83 (N): N 118.984 118.984 118.302 0.682 RESID 83 (N): HA 4.533 4.533 4.447 0.086 RESID 83 (N): C 177.400 177.400 177.389 0.011 RESID 83 (N): CA 54.286 54.286 56.075 -1.789 RESID 83 (N): CB 39.094 39.094 38.510 0.584 RESID 83 (N): H 7.873 7.873 8.003 -0.130 RESID 84 (D): N 121.016 121.016 118.471 2.545 RESID 84 (D): HA 4.482 4.482 4.528 -0.046 RESID 84 (D): CA 54.956 54.956 56.148 -1.192 RESID 84 (D): CB 40.994 40.994 40.463 0.531 RESID 84 (D): H 7.934 7.934 7.522 0.412 RESID 85 (E): N 120.466 120.466 118.437 2.029 RESID 85 (E): HA 4.107 4.107 4.077 0.029 RESID 85 (E): CA 56.722 56.722 57.930 -1.208 RESID 85 (E): CB 30.231 30.231 30.102 0.129 RESID 85 (E): H 7.866 7.866 7.619 0.247 RESID 86 (N): N 120.117 120.117 117.756 2.361 RESID 86 (N): HA 4.752 4.752 5.097 -0.345 RESID 86 (N): CA 51.239 51.239 51.082 0.157 RESID 86 (N): CB 38.680 38.680 38.780 -0.100 RESID 86 (N): H 8.025 8.025 7.545 0.480 RESID 87 (P): HA 4.358 4.358 4.219 0.139 RESID 87 (P): CA 62.726 62.726 63.940 -1.214 RESID 87 (P): CB 31.865 31.865 31.913 -0.048 RESID 88 (S): N 117.728 117.728 118.106 -0.378 RESID 88 (S): CA 56.104 56.104 55.774 0.330 RESID 88 (S): CB 63.529 63.529 63.057 0.472 RESID 88 (S): H 8.127 8.127 8.239 -0.112 RESID 89 (P): HA 4.118 4.118 4.452 -0.334 RESID 89 (P): C 178.100 178.100 177.123 0.977 RESID 89 (P): CA 65.267 65.267 63.579 1.688 RESID 89 (P): CB 31.768 31.768 31.453 0.315 RESID 90 (E): N 118.598 118.598 118.855 -0.257 RESID 90 (E): HA 4.013 4.013 4.084 -0.071 RESID 90 (E): C 178.500 178.500 178.178 0.322 RESID 90 (E): CA 59.204 59.204 58.903 0.301 RESID 90 (E): CB 29.188 29.188 28.020 1.168 RESID 90 (E): H 8.457 8.457 8.823 -0.366 RESID 91 (Q): N 120.629 120.629 118.850 1.779 RESID 91 (Q): HA 4.060 4.060 3.946 0.114 RESID 91 (Q): C 178.200 178.200 177.849 0.351 RESID 91 (Q): CA 57.928 57.928 57.954 -0.026 RESID 91 (Q): CB 28.938 28.938 27.770 1.168 RESID 91 (Q): H 7.823 7.823 7.785 0.038 RESID 92 (L): N 120.262 120.262 120.231 0.031 RESID 92 (L): HA 3.701 3.701 3.700 0.001 RESID 92 (L): C 177.700 177.700 177.479 0.221 RESID 92 (L): CA 57.184 57.184 57.202 -0.018 RESID 92 (L): CB 41.137 41.137 41.681 -0.544 RESID 92 (L): H 7.962 7.962 7.611 0.351 RESID 93 (N): N 117.378 117.378 115.262 2.116 RESID 93 (N): HA 4.401 4.401 4.463 -0.062 RESID 93 (N): C 177.600 177.600 177.067 0.533 RESID 93 (N): CA 56.630 56.630 55.335 1.295 RESID 93 (N): CB 38.732 38.732 38.630 0.102 RESID 93 (N): H 8.258 8.258 7.912 0.346 RESID 94 (E): N 120.196 120.196 120.967 -0.771 RESID 94 (E): HA 4.032 4.032 4.174 -0.142 RESID 94 (E): C 178.800 178.800 178.251 0.549 RESID 94 (E): CA 59.097 59.097 58.202 0.895 RESID 94 (E): CB 29.446 29.446 29.494 -0.048 RESID 94 (E): H 7.732 7.732 7.506 0.226 RESID 95 (I): N 120.690 120.690 120.593 0.097 RESID 95 (I): HA 3.746 3.746 3.689 0.057 RESID 95 (I): C 178.500 178.500 176.764 1.736 RESID 95 (I): CA 64.361 64.361 63.279 1.082 RESID 95 (I): CB 38.351 38.351 37.499 0.852 RESID 95 (I): H 7.655 7.655 8.211 -0.556 RESID 96 (F): N 119.593 119.593 117.046 2.547 RESID 96 (F): HA 4.208 4.208 3.970 0.238 RESID 96 (F): C 177.500 177.500 177.961 -0.461 RESID 96 (F): CA 58.841 58.841 59.954 -1.113 RESID 96 (F): CB 37.592 37.592 37.589 0.003 RESID 96 (F): H 8.372 8.372 7.366 1.006 RESID 97 (S): N 113.979 113.979 113.180 0.799 RESID 97 (S): HA 4.131 4.131 4.240 -0.109 RESID 97 (S): C 175.900 175.900 175.571 0.329 RESID 97 (S): CA 61.348 61.348 60.581 0.767 RESID 97 (S): CB 63.133 63.133 63.022 0.111 RESID 97 (S): H 8.066 8.066 7.982 0.084 RESID 98 (T): N 114.590 114.590 115.769 -1.179 RESID 98 (T): HA 4.218 4.218 4.281 -0.063 RESID 98 (T): C 176.000 176.000 175.753 0.247 RESID 98 (T): CA 64.178 64.178 65.450 -1.272 RESID 98 (T): CB 69.359 69.359 69.570 -0.211 RESID 98 (T): H 7.558 7.558 7.577 -0.019 RESID 99 (I): N 119.971 119.971 116.442 3.529 RESID 99 (I): HA 4.022 4.022 4.267 -0.245 RESID 99 (I): C 176.200 176.200 177.137 -0.937 RESID 99 (I): CA 62.832 62.832 62.877 -0.045 RESID 99 (I): CB 38.723 38.723 38.078 0.645 RESID 99 (I): H 7.710 7.710 8.236 -0.526 RESID 100 (A): N 124.270 124.270 123.296 0.974 RESID 100 (A): HA 4.118 4.118 4.163 -0.045 RESID 100 (A): CA 52.661 52.661 52.123 0.538 RESID 100 (A): CB 18.923 18.923 17.973 0.950 RESID 100 (A): H 8.022 8.022 7.730 0.292 RESID 101 (A): N 121.274 121.274 121.500 -0.226 RESID 101 (A): HA 4.109 4.109 4.034 0.075 RESID 101 (A): CA 53.408 53.408 53.016 0.392 RESID 101 (A): CB 18.232 18.232 17.557 0.675 RESID 101 (A): H 7.453 7.453 7.836 -0.383 RESID 102 (G): N 108.895 108.895 110.597 -1.702 RESID 102 (G): C 174.400 174.400 174.449 -0.049 RESID 102 (G): CA 45.494 45.494 45.354 0.140 RESID 102 (G): H 8.505 8.505 8.872 -0.367 RESID 103 (K): N 120.273 120.273 119.877 0.396 RESID 103 (K): HA 4.492 4.492 4.801 -0.309 RESID 103 (K): C 176.400 176.400 175.626 0.774 RESID 103 (K): CA 55.928 55.928 54.515 1.413 RESID 103 (K): CB 33.927 33.927 34.521 -0.594 RESID 103 (K): H 7.840 7.840 8.056 -0.216 RESID 104 (D): N 120.706 120.706 119.127 1.579 RESID 104 (D): HA 4.499 4.499 4.506 -0.007 RESID 104 (D): C 175.300 175.300 176.025 -0.725 RESID 104 (D): CA 54.989 54.989 55.736 -0.747 RESID 104 (D): CB 41.292 41.292 41.561 -0.269 RESID 104 (D): H 8.533 8.533 8.775 -0.242 RESID 105 (S): N 111.957 111.957 116.479 -4.522 RESID 105 (S): HA 4.798 4.798 5.008 -0.210 RESID 105 (S): C 174.400 174.400 174.120 0.280 RESID 105 (S): CA 57.085 57.085 58.106 -1.021 RESID 105 (S): CB 64.825 64.825 63.846 0.979 RESID 105 (S): H 7.593 7.593 8.045 -0.452 RESID 106 (I): N 117.998 117.998 127.921 -9.923 RESID 106 (I): HA 4.881 4.881 4.450 0.431 RESID 106 (I): CA 58.828 58.828 60.590 -1.762 RESID 106 (I): CB 41.368 41.368 40.171 1.197 RESID 106 (I): H 8.603 8.603 8.964 -0.361 RESID 107 (T): HA 4.861 4.861 4.738 0.123 RESID 107 (T): CA 59.889 59.889 60.097 -0.208 RESID 107 (T): CB 72.297 72.297 71.452 0.845 RESID 108 (E): N 122.308 122.308 124.287 -1.979 RESID 108 (E): HA 3.977 3.977 4.017 -0.040 RESID 108 (E): CA 60.890 60.890 61.211 -0.321 RESID 108 (E): CB 29.526 29.526 29.034 0.492 RESID 108 (E): H 9.466 9.466 9.126 0.340 RESID 109 (T): N 115.054 115.054 112.677 2.377 RESID 109 (T): HA 3.996 3.996 4.127 -0.131 RESID 109 (T): CA 66.447 66.447 64.700 1.747 RESID 109 (T): CB 68.440 68.440 68.516 -0.076 RESID 109 (T): H 8.056 8.056 8.252 -0.196 RESID 110 (D): N 122.782 122.782 120.863 1.919 RESID 110 (D): HA 4.239 4.239 4.594 -0.355 RESID 110 (D): CA 57.660 57.660 56.259 1.401 RESID 110 (D): CB 41.009 41.009 41.403 -0.394 RESID 110 (D): H 7.724 7.724 7.839 -0.115 RESID 111 (M): N 118.815 118.815 117.700 1.115 RESID 111 (M): HA 3.697 3.697 4.391 -0.694 RESID 111 (M): CA 60.349 60.349 58.896 1.453 RESID 111 (M): CB 34.330 34.330 33.959 0.371 RESID 111 (M): H 7.838 7.838 7.808 0.030 RESID 112 (Q): N 119.936 119.936 117.701 2.235 RESID 112 (Q): HA 4.003 4.003 4.341 -0.338 RESID 112 (Q): CA 58.941 58.941 58.052 0.889 RESID 112 (Q): CB 28.308 28.308 28.276 0.032 RESID 112 (Q): H 8.306 8.306 8.502 -0.196 RESID 113 (K): N 122.060 122.060 119.170 2.890 RESID 113 (K): HA 3.978 3.978 4.178 -0.200 RESID 113 (K): CA 58.991 58.991 57.046 1.945 RESID 113 (K): CB 32.169 32.169 31.918 0.251 RESID 113 (K): H 8.372 8.372 7.789 0.583 RESID 114 (A): N 119.673 119.673 120.132 -0.459 RESID 114 (A): HA 4.253 4.253 4.348 -0.095 RESID 114 (A): C 177.400 177.400 177.666 -0.266 RESID 114 (A): CA 52.116 52.116 52.048 0.068 RESID 114 (A): CB 19.202 19.202 18.183 1.019 RESID 114 (A): H 7.403 7.403 7.456 -0.053 RESID 115 (G): N 131.200 131.200 106.049 25.151 RESID 115 (G): C 175.300 175.300 174.104 1.196 RESID 115 (G): CA 45.484 45.484 44.989 0.495 RESID 115 (G): H 7.735 7.735 7.788 -0.053 RESID 116 (M): N 118.811 118.811 121.236 -2.425 RESID 116 (M): HA 4.225 4.225 4.505 -0.280 RESID 116 (M): C 175.600 175.600 176.093 -0.493 RESID 116 (M): CA 56.950 56.950 54.730 2.220 RESID 116 (M): CB 33.851 33.851 32.539 1.312 RESID 116 (M): H 7.489 7.489 7.486 0.003 RESID 117 (S): N 118.393 118.393 120.911 -2.518 RESID 117 (S): HA 4.374 4.374 4.475 -0.101 RESID 117 (S): C 174.800 174.800 175.546 -0.746 RESID 117 (S): CA 56.930 56.930 57.340 -0.410 RESID 117 (S): CB 65.623 65.623 64.317 1.306 RESID 117 (S): H 8.537 8.537 8.564 -0.027 RESID 118 (A): N 124.185 124.185 123.975 0.210 RESID 118 (A): HA 3.946 3.946 4.057 -0.111 RESID 118 (A): C 170.200 170.200 179.383 -9.183 RESID 118 (A): CA 55.627 55.627 55.238 0.389 RESID 118 (A): CB 17.964 17.964 17.887 0.077 RESID 118 (A): H 8.824 8.824 8.811 0.013 RESID 119 (E): N 117.484 117.484 117.454 0.030 RESID 119 (E): HA 3.954 3.954 4.070 -0.116 RESID 119 (E): C 169.700 169.700 178.991 -9.291 RESID 119 (E): CA 60.016 60.016 59.425 0.591 RESID 119 (E): CB 28.990 28.990 28.692 0.298 RESID 119 (E): H 8.747 8.747 8.959 -0.212 RESID 120 (Q): N 121.575 121.575 117.900 3.675 RESID 120 (Q): HA 3.932 3.932 4.180 -0.248 RESID 120 (Q): C 177.900 177.900 178.189 -0.289 RESID 120 (Q): CA 59.022 59.022 57.574 1.448 RESID 120 (Q): CB 28.870 28.870 28.854 0.017 RESID 120 (Q): H 7.716 7.716 7.693 0.023 RESID 121 (I): N 120.829 120.829 121.365 -0.536 RESID 121 (I): HA 3.511 3.511 3.598 -0.087 RESID 121 (I): CA 65.948 65.948 65.753 0.195 RESID 121 (I): CB 38.026 38.026 37.726 0.300 RESID 121 (I): H 8.282 8.282 8.362 -0.080 RESID 122 (E): N 119.183 119.183 118.233 0.950 RESID 122 (E): HA 3.760 3.760 4.039 -0.279 RESID 122 (E): C 178.900 178.900 178.251 0.649 RESID 122 (E): CA 59.188 59.188 58.472 0.716 RESID 122 (E): CB 28.963 28.963 29.258 -0.295 RESID 122 (E): H 8.192 8.192 8.492 -0.300 RESID 123 (Y): N 120.766 120.766 119.890 0.876 RESID 123 (Y): HA 4.010 4.010 4.272 -0.262 RESID 123 (Y): C 177.700 177.700 177.412 0.288 RESID 123 (Y): CA 61.797 61.797 61.549 0.248 RESID 123 (Y): CB 37.919 37.919 39.129 -1.210 RESID 123 (Y): H 7.637 7.637 7.631 0.006 RESID 124 (V): N 122.269 122.269 119.226 3.043 RESID 124 (V): HA 3.139 3.139 3.405 -0.266 RESID 124 (V): C 170.900 170.900 177.545 -6.645 RESID 124 (V): CA 67.172 67.172 66.899 0.273 RESID 124 (V): CB 31.308 31.308 31.565 -0.257 RESID 124 (V): H 7.976 7.976 8.419 -0.443 RESID 125 (K): N 117.140 117.140 116.061 1.079 RESID 125 (K): HA 3.189 3.189 4.521 -1.332 RESID 125 (K): CA 58.878 58.878 58.186 0.692 RESID 125 (K): CB 32.179 32.179 32.013 0.166 RESID 125 (K): H 7.967 7.967 8.134 -0.167 RESID 126 (A): N 118.076 118.076 121.743 -3.667 RESID 126 (A): HA 4.174 4.174 4.292 -0.118 RESID 126 (A): C 178.500 178.500 178.407 0.093 RESID 126 (A): CA 52.910 52.910 53.688 -0.778 RESID 126 (A): CB 19.425 19.425 19.308 0.116 RESID 126 (A): H 7.386 7.386 7.604 -0.218 RESID 127 (N): N 114.608 114.608 115.992 -1.384 RESID 127 (N): HA 4.647 4.647 4.648 -0.001 RESID 127 (N): C 173.900 173.900 175.392 -1.492 RESID 127 (N): CA 54.749 54.749 54.353 0.396 RESID 127 (N): CB 41.696 41.696 40.858 0.838 RESID 127 (N): H 7.276 7.276 7.835 -0.559 RESID 128 (L): N 122.909 122.909 122.161 0.748 RESID 128 (L): HA 4.529 4.529 4.687 -0.158 RESID 128 (L): CA 53.867 53.867 52.361 1.506 RESID 128 (L): CB 41.539 41.539 41.603 -0.064 RESID 128 (L): H 7.985 7.985 8.190 -0.205 RESID 129 (P): HA 4.448 4.448 4.496 -0.048 RESID 129 (P): C 177.500 177.500 176.593 0.907 RESID 129 (P): CA 62.193 62.193 62.549 -0.356 RESID 129 (P): CB 32.142 32.142 32.059 0.083 RESID 130 (Q): N 122.257 122.257 124.886 -2.629 RESID 130 (Q): HA 4.110 4.110 4.291 -0.181 RESID 130 (Q): CA 56.201 56.201 55.376 0.825 RESID 130 (Q): CB 30.013 30.013 28.282 1.731 RESID 130 (Q): H 8.493 8.493 8.627 -0.134 RESID 131 (K): N 125.905 125.905 124.274 1.631 RESID 131 (K): HA 4.181 4.181 4.461 -0.280 RESID 131 (K): C 176.400 176.400 175.758 0.642 RESID 131 (K): CA 56.137 56.137 56.279 -0.142 RESID 131 (K): CB 35.078 35.078 34.111 0.967 RESID 131 (K): H 8.180 8.180 7.852 0.328 RESID 132 (G): N 123.073 123.073 112.255 10.818 RESID 132 (G): H 8.071 8.071 8.273 -0.202 RESID 133 (D): CA 54.013 54.013 55.434 -1.421 RESID 133 (D): CB 40.622 40.622 41.168 -0.546 RESID 134 (G): N 108.689 108.689 109.873 -1.184 RESID 134 (G): CA 45.194 45.194 44.545 0.649 RESID 134 (G): H 7.729 7.729 7.949 -0.220 RESID 135 (Y): HA 4.723 4.723 4.764 -0.041 RESID 135 (Y): C 175.300 175.300 174.233 1.067 RESID 135 (Y): CA 58.138 58.138 57.226 0.912 RESID 135 (Y): CB 40.943 40.943 40.845 0.098 RESID 136 (D): N 122.768 122.768 125.291 -2.523 RESID 136 (D): HA 4.547 4.547 4.872 -0.325 RESID 136 (D): C 175.100 175.100 177.574 -2.474 RESID 136 (D): CA 52.882 52.882 53.087 -0.205 RESID 136 (D): CB 41.308 41.308 41.120 0.188 RESID 136 (D): H 8.737 8.737 9.103 -0.366 RESID 137 (Y): N 124.052 124.052 124.346 -0.294 RESID 137 (Y): HA 4.218 4.218 4.452 -0.234 RESID 137 (Y): C 176.000 176.000 175.813 0.187 RESID 137 (Y): CA 58.786 58.786 58.405 0.381 RESID 137 (Y): CB 38.481 38.481 37.267 1.214 RESID 137 (Y): H 7.526 7.526 8.164 -0.638 RESID 138 (A): N 124.484 124.484 122.382 2.102 RESID 138 (A): HA 3.867 3.867 4.048 -0.180 RESID 138 (A): CA 54.520 54.520 53.853 0.667 RESID 138 (A): CB 18.142 18.142 17.480 0.662 RESID 138 (A): H 7.839 7.839 8.229 -0.390 RESID 139 (A): N 119.418 119.418 122.209 -2.791 RESID 139 (A): HA 4.070 4.070 4.094 -0.024 RESID 139 (A): CA 53.304 53.304 55.293 -1.989 RESID 139 (A): CB 18.856 18.856 18.357 0.499 RESID 139 (A): H 7.632 7.632 7.814 -0.182 RESID 140 (W): N 119.411 119.411 120.700 -1.289 RESID 140 (W): HA 4.443 4.443 4.434 0.009 RESID 140 (W): C 169.900 169.900 177.917 -8.017 RESID 140 (W): CA 58.403 58.403 61.059 -2.656 RESID 140 (W): CB 30.053 30.053 29.393 0.660 RESID 140 (W): H 7.618 7.618 7.720 -0.102 RESID 141 (V): N 119.003 119.003 118.870 0.133 RESID 141 (V): HA 3.788 3.788 3.392 0.396 RESID 141 (V): C 177.600 177.600 177.852 -0.252 RESID 141 (V): CA 62.843 62.843 66.409 -3.566 RESID 141 (V): CB 32.438 32.438 31.642 0.796 RESID 141 (V): H 7.715 7.715 7.862 -0.147 RESID 142 (K): N 123.396 123.396 116.828 6.568 RESID 142 (K): HA 4.183 4.183 4.208 -0.025 RESID 142 (K): CA 56.610 56.610 56.105 0.505 RESID 142 (K): CB 32.952 32.952 32.680 0.272 RESID 142 (K): H 7.655 7.655 7.985 -0.330 RESID 143 (T): N 114.838 114.838 112.567 2.271 RESID 143 (T): HA 4.262 4.262 4.039 0.223 RESID 143 (T): CA 61.601 61.601 63.691 -2.090 RESID 143 (T): CB 69.843 69.843 68.934 0.909 RESID 143 (T): H 7.904 7.904 7.163 0.741 N HA C CA CB H RESID 3 (S): 5.012 ----- 1.180 -3.489 -0.225 -0.725 RESID 4 (S): -2.035 -0.405 0.876 0.752 -0.521 -1.281 RESID 5 (G): 2.439 ----- 2.554 1.304 ----- 0.170 RESID 6 (V): -0.338 0.377 ----- -0.801 1.259 -0.304 RESID 7 (T): -2.303 -0.020 ----- 0.415 -0.335 0.340 RESID 8 (A): -2.662 -0.050 ----- 0.181 -1.007 0.049 RESID 9 (E): 0.713 -0.051 -9.642 0.525 -0.017 0.224 RESID 10 (Q): 1.984 -0.635 -0.453 -0.068 0.263 -0.008 RESID 11 (M): 1.491 0.286 0.230 0.244 -0.395 0.379 RESID 12 (Q): -0.513 -0.190 0.176 0.159 -0.601 -0.207 RESID 13 (E): 0.542 0.000 -8.834 0.120 -0.390 -0.440 RESID 14 (F): -0.747 0.807 0.216 -2.578 -1.069 -0.159 RESID 15 (K): 3.041 -0.379 -0.460 0.453 -0.234 0.564 RESID 16 (Q): 0.223 -0.086 -8.607 0.187 -1.028 0.129 RESID 17 (S): -1.662 0.074 -1.472 -0.490 -0.511 0.041 RESID 18 (F): 3.694 -0.867 0.549 2.624 0.938 0.177 RESID 19 (D): -4.234 -0.002 2.014 1.756 -1.162 0.870 RESID 20 (A): -1.846 -0.239 -9.576 -0.058 -1.374 -0.391 RESID 21 (F): -0.361 -0.300 -1.290 0.202 -0.740 -0.840 RESID 22 (D): 4.989 0.013 -0.585 -4.897 -1.066 -0.845 RESID 23 (G): 4.216 ----- -0.073 2.236 ----- -0.448 RESID 24 (N): -6.094 0.182 0.763 -1.942 -0.555 -0.680 RESID 25 (H): 2.708 -0.097 -0.248 0.058 -1.557 -0.669 RESID 26 (D): -2.633 0.180 ----- -2.543 0.291 -0.476 RESID 27 (G): 4.738 ----- -2.674 -1.558 ----- 1.413 RESID 28 (I): -2.236 -0.483 -0.930 -0.918 3.893 -1.265 RESID 29 (L): 8.043 0.956 -1.106 -2.433 0.824 0.618 RESID 30 (D): 8.490 0.441 -2.499 -2.153 -1.002 0.642 RESID 31 (K): -3.347 -0.237 -9.220 1.757 0.646 -0.346 RESID 32 (L): 1.911 0.037 -0.880 -0.781 -0.496 -0.730 RESID 33 (E): 4.866 -0.021 ----- 0.431 2.067 1.037 RESID 34 (F): -2.213 0.099 -0.830 -0.284 -2.089 0.867 RESID 35 (R): 2.436 -0.236 0.582 -0.505 -0.273 -1.075 RESID 36 (S): -1.333 -0.170 ----- -0.379 -0.212 -0.294 RESID 37 (C): 3.463 -2.075 ----- -3.220 -1.166 -1.004 RESID 38 (L): -1.452 -0.247 -8.494 1.149 0.236 -0.122 RESID 39 (S): -0.734 -0.190 2.319 0.168 -0.370 0.094 RESID 40 (S): 4.522 -0.191 0.225 1.776 -0.305 -0.044 RESID 41 (M): -2.002 0.049 0.007 0.046 0.095 -0.300 RESID 42 (G): 0.424 ----- 1.297 0.924 ----- -0.221 RESID 43 (L): -0.249 -0.659 0.017 0.645 -0.499 -0.717 RESID 44 (I): -7.376 0.179 -0.629 -0.068 0.507 -1.167 RESID 45 (D): 3.865 -0.060 -1.061 -1.059 -0.093 -0.120 RESID 46 (I): 3.541 0.277 -1.433 -2.464 3.010 -0.876 RESID 47 (D): 1.529 0.225 -1.234 -3.152 0.278 -0.039 RESID 48 (F): 3.040 -0.163 1.039 0.741 0.928 0.670 RESID 49 (T): -5.166 -0.091 0.915 -0.986 1.172 -0.206 RESID 50 (G): -4.873 ----- ----- -0.231 ----- -0.259 RESID 51 (G): -0.229 ----- ----- 0.877 ----- -0.318 RESID 52 (E): 2.479 -0.166 -0.377 -2.101 0.097 -0.335 RESID 53 (D): 6.074 -0.193 -1.535 -0.564 -0.353 0.650 RESID 54 (A): 1.530 -0.038 -8.509 0.576 0.269 -0.593 RESID 55 (Q): -0.554 -0.023 0.980 0.267 -0.222 -0.145 RESID 56 (Y): 0.659 -0.304 -0.587 1.822 -1.134 0.253 RESID 57 (D): -0.489 0.166 0.368 0.477 -0.605 0.800 RESID 58 (A): -0.028 -0.055 -9.158 0.510 -0.532 -0.737 RESID 59 (I): 2.360 -0.230 0.342 0.527 0.183 -0.330 RESID 60 (Y): -1.244 0.028 1.078 1.394 -0.238 0.126 RESID 61 (N): 1.910 -0.123 0.467 1.143 -0.124 -0.126 RESID 62 (N): 2.734 -0.124 ----- 0.657 -0.027 0.554 RESID 63 (V): 0.907 -0.219 ----- 1.338 0.296 0.934 RESID 64 (T): -6.005 -0.686 0.817 2.189 1.636 -0.045 RESID 65 (K): -8.920 -0.370 0.666 1.025 -0.446 -1.059 RESID 66 (G): -3.193 ----- 1.606 0.398 ----- 0.349 RESID 67 (E): 0.756 0.461 -0.069 -0.571 1.201 -0.668 RESID 68 (N): -4.781 -0.163 0.417 0.228 -2.510 -0.135 RESID 69 (G): 1.161 ----- -1.386 -0.825 ----- -0.736 RESID 70 (V): -1.042 -0.606 0.471 0.184 -0.226 0.667 RESID 71 (S): 2.999 -0.095 -1.246 1.015 0.478 0.454 RESID 72 (F): 3.750 -0.707 -0.334 1.080 0.176 0.247 RESID 73 (D): -3.234 -0.452 0.373 -0.326 0.056 0.206 RESID 74 (N): 2.742 -0.085 0.089 0.006 -1.803 -0.303 RESID 75 (Y): 3.630 -0.906 -1.614 0.661 0.492 0.168 RESID 76 (V): 0.308 -1.266 -1.325 -0.705 -0.171 -0.227 RESID 77 (Q): -2.210 -0.373 -0.592 0.033 -0.123 -0.891 RESID 78 (Y): -1.510 -0.148 -0.598 -0.283 0.104 -0.518 RESID 79 (M): -0.345 -0.277 -8.694 -0.385 -0.565 -0.324 RESID 80 (K): -0.956 -0.207 -1.009 -0.956 -0.270 0.162 RESID 81 (E): 1.452 -0.052 -0.825 -0.748 0.123 -0.483 RESID 82 (K): 0.915 -0.018 ----- -1.146 -0.605 -0.172 RESID 83 (N): 0.682 0.086 0.011 -1.789 0.584 -0.130 RESID 84 (D): 2.545 -0.046 ----- -1.192 0.531 0.412 RESID 85 (E): 2.029 0.029 ----- -1.208 0.129 0.247 RESID 86 (N): 2.361 -0.345 ----- 0.157 -0.100 0.480 RESID 87 (P): ----- 0.139 ----- -1.214 -0.048 ----- RESID 88 (S): -0.378 ----- ----- 0.330 0.472 -0.112 RESID 89 (P): ----- -0.334 0.977 1.688 0.315 ----- RESID 90 (E): -0.257 -0.071 0.322 0.301 1.168 -0.366 RESID 91 (Q): 1.779 0.114 0.351 -0.026 1.168 0.038 RESID 92 (L): 0.031 0.001 0.221 -0.018 -0.544 0.351 RESID 93 (N): 2.116 -0.062 0.533 1.295 0.102 0.346 RESID 94 (E): -0.771 -0.142 0.549 0.895 -0.048 0.226 RESID 95 (I): 0.097 0.057 1.736 1.082 0.852 -0.556 RESID 96 (F): 2.547 0.238 -0.461 -1.113 0.003 1.006 RESID 97 (S): 0.799 -0.109 0.329 0.767 0.111 0.084 RESID 98 (T): -1.179 -0.063 0.247 -1.272 -0.211 -0.019 RESID 99 (I): 3.529 -0.245 -0.937 -0.045 0.645 -0.526 RESID 100 (A): 0.974 -0.045 ----- 0.538 0.950 0.292 RESID 101 (A): -0.226 0.075 ----- 0.392 0.675 -0.383 RESID 102 (G): -1.702 ----- -0.049 0.140 ----- -0.367 RESID 103 (K): 0.396 -0.309 0.774 1.413 -0.594 -0.216 RESID 104 (D): 1.579 -0.007 -0.725 -0.747 -0.269 -0.242 RESID 105 (S): -4.522 -0.210 0.280 -1.021 0.979 -0.452 RESID 106 (I): -9.923 0.431 ----- -1.762 1.197 -0.361 RESID 107 (T): ----- 0.123 ----- -0.208 0.845 ----- RESID 108 (E): -1.979 -0.040 ----- -0.321 0.492 0.340 RESID 109 (T): 2.377 -0.131 ----- 1.747 -0.076 -0.196 RESID 110 (D): 1.919 -0.355 ----- 1.401 -0.394 -0.115 RESID 111 (M): 1.115 -0.694 ----- 1.453 0.371 0.030 RESID 112 (Q): 2.235 -0.338 ----- 0.889 0.032 -0.196 RESID 113 (K): 2.890 -0.200 ----- 1.945 0.251 0.583 RESID 114 (A): -0.459 -0.095 -0.266 0.068 1.019 -0.053 RESID 115 (G): 25.151 ----- 1.196 0.495 ----- -0.053 RESID 116 (M): -2.425 -0.280 -0.493 2.220 1.312 0.003 RESID 117 (S): -2.518 -0.101 -0.746 -0.410 1.306 -0.027 RESID 118 (A): 0.210 -0.111 -9.183 0.389 0.077 0.013 RESID 119 (E): 0.030 -0.116 -9.291 0.591 0.298 -0.212 RESID 120 (Q): 3.675 -0.248 -0.289 1.448 0.017 0.023 RESID 121 (I): -0.536 -0.087 ----- 0.195 0.300 -0.080 RESID 122 (E): 0.950 -0.279 0.649 0.716 -0.295 -0.300 RESID 123 (Y): 0.876 -0.262 0.288 0.248 -1.210 0.006 RESID 124 (V): 3.043 -0.266 -6.645 0.273 -0.257 -0.443 RESID 125 (K): 1.079 -1.332 ----- 0.692 0.166 -0.167 RESID 126 (A): -3.667 -0.118 0.093 -0.778 0.116 -0.218 RESID 127 (N): -1.384 -0.001 -1.492 0.396 0.838 -0.559 RESID 128 (L): 0.748 -0.158 ----- 1.506 -0.064 -0.205 RESID 129 (P): ----- -0.048 0.907 -0.356 0.083 ----- RESID 130 (Q): -2.629 -0.181 ----- 0.825 1.731 -0.134 RESID 131 (K): 1.631 -0.280 0.642 -0.142 0.967 0.328 RESID 132 (G): 10.818 ----- ----- ----- ----- -0.202 RESID 133 (D): ----- ----- ----- -1.421 -0.546 ----- RESID 134 (G): -1.184 ----- ----- 0.649 ----- -0.220 RESID 135 (Y): ----- -0.041 1.067 0.912 0.098 ----- RESID 136 (D): -2.523 -0.325 -2.474 -0.205 0.188 -0.366 RESID 137 (Y): -0.294 -0.234 0.187 0.381 1.214 -0.638 RESID 138 (A): 2.102 -0.180 ----- 0.667 0.662 -0.390 RESID 139 (A): -2.791 -0.024 ----- -1.989 0.499 -0.182 RESID 140 (W): -1.289 0.009 -8.017 -2.656 0.660 -0.102 RESID 141 (V): 0.133 0.396 -0.252 -3.566 0.796 -0.147 RESID 142 (K): 6.568 -0.025 ----- 0.505 0.272 -0.330 RESID 143 (T): 2.271 0.223 ----- -2.090 0.909 0.741 DATA CS_STAT_INFO N RMS: 3.811 ppm Count: 135 Average Difference: -0.561 +/- 3.784 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 145 Average Difference: 0.120 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 3.287 ppm Count: 104 Average Difference: 1.079 +/- 3.120 ppm DATA CS_STAT_INFO CA RMS: 1.303 ppm Count: 141 Average Difference: 0.058 +/- 1.306 ppm DATA CS_STAT_INFO CB RMS: 0.874 ppm Count: 129 Average Difference: -0.101 +/- 0.871 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 135 Average Difference: 0.106 +/- 0.492 ppm ############################################################################ For conformer 42: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 174.643 4.257 RESID 2 (S): CA 57.200 57.200 59.957 -2.757 RESID 3 (S): N 121.400 121.400 120.783 0.617 RESID 3 (S): C 174.700 174.700 173.662 1.038 RESID 3 (S): CA 54.500 54.500 58.272 -3.772 RESID 3 (S): CB 63.800 63.800 63.485 0.315 RESID 3 (S): H 7.600 7.600 8.211 -0.611 RESID 4 (S): N 118.232 118.232 120.290 -2.058 RESID 4 (S): HA 4.352 4.352 4.563 -0.211 RESID 4 (S): C 175.000 175.000 174.752 0.248 RESID 4 (S): CA 58.739 58.739 58.174 0.565 RESID 4 (S): CB 63.735 63.735 63.773 -0.038 RESID 4 (S): H 8.245 8.245 8.484 -0.239 RESID 5 (G): N 111.015 111.015 113.781 -2.766 RESID 5 (G): C 175.900 175.900 173.934 1.966 RESID 5 (G): CA 45.178 45.178 44.899 0.279 RESID 5 (G): H 8.282 8.282 8.796 -0.514 RESID 6 (V): N 119.582 119.582 119.980 -0.398 RESID 6 (V): HA 4.336 4.336 4.369 -0.033 RESID 6 (V): CA 61.360 61.360 60.521 0.839 RESID 6 (V): CB 33.324 33.324 33.510 -0.186 RESID 6 (V): H 7.829 7.829 7.287 0.542 RESID 7 (T): N 118.152 118.152 116.666 1.486 RESID 7 (T): HA 4.319 4.319 4.604 -0.285 RESID 7 (T): CA 61.162 61.162 59.115 2.047 RESID 7 (T): CB 71.098 71.098 70.831 0.267 RESID 7 (T): H 8.366 8.366 8.280 0.086 RESID 8 (A): N 124.443 124.443 125.444 -1.001 RESID 8 (A): HA 4.013 4.013 4.205 -0.192 RESID 8 (A): CA 55.321 55.321 55.143 0.178 RESID 8 (A): CB 17.954 17.954 18.832 -0.878 RESID 8 (A): H 8.796 8.796 8.812 -0.016 RESID 9 (E): N 118.606 118.606 117.906 0.700 RESID 9 (E): HA 3.922 3.922 3.942 -0.020 RESID 9 (E): C 169.300 169.300 178.985 -9.685 RESID 9 (E): CA 60.093 60.093 59.766 0.327 RESID 9 (E): CB 28.933 28.933 28.788 0.145 RESID 9 (E): H 8.646 8.646 8.656 -0.010 RESID 10 (Q): N 121.225 121.225 119.136 2.089 RESID 10 (Q): HA 3.693 3.693 4.224 -0.531 RESID 10 (Q): C 177.800 177.800 178.583 -0.783 RESID 10 (Q): CA 58.328 58.328 58.879 -0.551 RESID 10 (Q): CB 28.672 28.672 28.374 0.298 RESID 10 (Q): H 7.685 7.685 7.581 0.104 RESID 11 (M): N 118.608 118.608 117.027 1.581 RESID 11 (M): HA 4.312 4.312 4.799 -0.487 RESID 11 (M): C 178.800 178.800 178.004 0.796 RESID 11 (M): CA 57.764 57.764 57.857 -0.093 RESID 11 (M): CB 30.911 30.911 31.756 -0.845 RESID 11 (M): H 8.346 8.346 7.989 0.357 RESID 12 (Q): N 118.886 118.886 119.040 -0.154 RESID 12 (Q): HA 4.054 4.054 4.220 -0.166 RESID 12 (Q): C 178.500 178.500 178.005 0.495 RESID 12 (Q): CA 58.776 58.776 58.595 0.181 RESID 12 (Q): CB 28.168 28.168 29.826 -1.658 RESID 12 (Q): H 7.737 7.737 7.925 -0.188 RESID 13 (E): N 121.503 121.503 119.755 1.748 RESID 13 (E): HA 4.057 4.057 4.263 -0.206 RESID 13 (E): C 170.100 170.100 178.964 -8.864 RESID 13 (E): CA 59.477 59.477 58.138 1.339 RESID 13 (E): CB 29.118 29.118 29.855 -0.737 RESID 13 (E): H 7.614 7.614 8.107 -0.493 RESID 14 (F): N 119.656 119.656 120.954 -1.298 RESID 14 (F): HA 5.120 5.120 4.848 0.272 RESID 14 (F): C 178.400 178.400 177.897 0.503 RESID 14 (F): CA 57.878 57.878 60.379 -2.501 RESID 14 (F): CB 37.830 37.830 39.280 -1.450 RESID 14 (F): H 8.661 8.661 9.068 -0.407 RESID 15 (K): N 121.752 121.752 119.987 1.765 RESID 15 (K): HA 4.030 4.030 2.754 1.276 RESID 15 (K): C 177.600 177.600 177.829 -0.229 RESID 15 (K): CA 59.095 59.095 58.344 0.751 RESID 15 (K): CB 32.008 32.008 31.247 0.761 RESID 15 (K): H 8.620 8.620 7.586 1.034 RESID 16 (Q): N 117.648 117.648 118.793 -1.145 RESID 16 (Q): HA 4.132 4.132 3.979 0.153 RESID 16 (Q): C 169.500 169.500 178.198 -8.698 RESID 16 (Q): CA 59.172 59.172 59.019 0.153 RESID 16 (Q): CB 28.548 28.548 28.073 0.475 RESID 16 (Q): H 7.994 7.994 7.568 0.426 RESID 17 (S): N 115.990 115.990 117.091 -1.101 RESID 17 (S): HA 4.353 4.353 4.349 0.004 RESID 17 (S): C 175.100 175.100 177.256 -2.156 RESID 17 (S): CA 61.404 61.404 61.486 -0.083 RESID 17 (S): CB 62.851 62.851 62.860 -0.009 RESID 17 (S): H 8.238 8.238 8.611 -0.373 RESID 18 (F): N 124.236 124.236 119.831 4.405 RESID 18 (F): HA 3.626 3.626 5.127 -1.501 RESID 18 (F): C 177.400 177.400 177.745 -0.345 RESID 18 (F): CA 62.408 62.408 57.100 5.308 RESID 18 (F): CB 40.164 40.164 38.075 2.089 RESID 18 (F): H 8.605 8.605 8.228 0.377 RESID 19 (D): N 116.393 116.393 123.781 -7.388 RESID 19 (D): HA 4.297 4.297 4.252 0.045 RESID 19 (D): C 178.900 178.900 178.984 -0.084 RESID 19 (D): CA 57.151 57.151 57.344 -0.193 RESID 19 (D): CB 40.100 40.100 40.718 -0.618 RESID 19 (D): H 8.539 8.539 8.132 0.407 RESID 20 (A): N 121.291 121.291 121.892 -0.601 RESID 20 (A): HA 3.865 3.865 3.943 -0.078 RESID 20 (A): C 169.300 169.300 178.716 -9.416 RESID 20 (A): CA 54.443 54.443 54.469 -0.026 RESID 20 (A): CB 17.830 17.830 18.218 -0.388 RESID 20 (A): H 7.600 7.600 7.993 -0.393 RESID 21 (F): N 114.007 114.007 112.166 1.841 RESID 21 (F): HA 4.287 4.287 4.596 -0.309 RESID 21 (F): C 175.000 175.000 174.924 0.076 RESID 21 (F): CA 59.469 59.469 58.963 0.506 RESID 21 (F): CB 39.508 39.508 40.363 -0.855 RESID 21 (F): H 7.308 7.308 7.601 -0.293 RESID 22 (D): N 122.514 122.514 120.688 1.826 RESID 22 (D): HA 4.402 4.402 4.905 -0.503 RESID 22 (D): C 177.500 177.500 175.485 2.015 RESID 22 (D): CA 52.146 52.146 54.281 -2.135 RESID 22 (D): CB 38.170 38.170 43.195 -5.025 RESID 22 (D): H 7.356 7.356 7.837 -0.481 RESID 23 (G): N 111.760 111.760 111.328 0.432 RESID 23 (G): C 174.300 174.300 174.783 -0.483 RESID 23 (G): CA 47.327 47.327 44.539 2.788 RESID 23 (G): H 7.578 7.578 8.782 -1.204 RESID 24 (N): N 113.459 113.459 120.877 -7.418 RESID 24 (N): HA 4.578 4.578 4.768 -0.190 RESID 24 (N): C 175.100 175.100 174.035 1.065 RESID 24 (N): CA 50.900 50.900 51.650 -0.750 RESID 24 (N): CB 36.737 36.737 37.682 -0.945 RESID 24 (N): H 7.506 7.506 8.079 -0.573 RESID 25 (H): N 115.226 115.226 114.594 0.632 RESID 25 (H): HA 4.194 4.194 4.360 -0.166 RESID 25 (H): C 174.100 174.100 174.680 -0.580 RESID 25 (H): CA 56.193 56.193 55.920 0.273 RESID 25 (H): CB 26.312 26.312 28.401 -2.088 RESID 25 (H): H 7.567 7.567 7.693 -0.126 RESID 26 (D): N 118.449 118.449 123.970 -5.521 RESID 26 (D): HA 4.650 4.650 4.279 0.371 RESID 26 (D): CA 53.145 53.145 54.223 -1.078 RESID 26 (D): CB 40.831 40.831 39.734 1.097 RESID 26 (D): H 8.209 8.209 8.688 -0.479 RESID 27 (G): N 113.412 113.412 107.515 5.897 RESID 27 (G): C 172.600 172.600 172.646 -0.046 RESID 27 (G): CA 45.746 45.746 44.760 0.987 RESID 27 (G): H 10.418 10.418 8.343 2.075 RESID 28 (I): N 117.354 117.354 118.893 -1.539 RESID 28 (I): HA 4.773 4.773 4.271 0.502 RESID 28 (I): C 175.500 175.500 173.730 1.770 RESID 28 (I): CA 58.674 58.674 60.688 -2.014 RESID 28 (I): CB 42.992 42.992 41.472 1.520 RESID 28 (I): H 7.656 7.656 8.223 -0.567 RESID 29 (L): N 126.371 126.371 126.542 -0.171 RESID 29 (L): HA 5.405 5.405 4.843 0.562 RESID 29 (L): C 176.000 176.000 175.096 0.904 RESID 29 (L): CA 52.435 52.435 52.959 -0.524 RESID 29 (L): CB 41.776 41.776 45.759 -3.983 RESID 29 (L): H 8.920 8.920 8.693 0.227 RESID 30 (D): N 125.973 125.973 124.973 1.000 RESID 30 (D): HA 4.658 4.658 4.666 -0.008 RESID 30 (D): C 174.700 174.700 176.694 -1.994 RESID 30 (D): CA 52.633 52.633 53.598 -0.965 RESID 30 (D): CB 40.606 40.606 43.405 -2.799 RESID 30 (D): H 9.230 9.230 8.876 0.354 RESID 31 (K): N 116.128 116.128 123.371 -7.243 RESID 31 (K): HA 3.583 3.583 4.159 -0.576 RESID 31 (K): C 170.100 170.100 179.016 -8.916 RESID 31 (K): CA 60.769 60.769 59.435 1.334 RESID 31 (K): CB 33.070 33.070 32.405 0.665 RESID 31 (K): H 8.140 8.140 8.598 -0.458 RESID 32 (L): N 120.781 120.781 119.784 0.997 RESID 32 (L): HA 4.126 4.126 3.953 0.173 RESID 32 (L): C 177.500 177.500 178.822 -1.322 RESID 32 (L): CA 57.668 57.668 58.498 -0.830 RESID 32 (L): CB 41.405 41.405 41.823 -0.418 RESID 32 (L): H 8.005 8.005 8.906 -0.901 RESID 33 (E): N 124.356 124.356 118.683 5.673 RESID 33 (E): HA 4.113 4.113 4.378 -0.265 RESID 33 (E): CA 59.037 59.037 57.289 1.748 RESID 33 (E): CB 31.189 31.189 29.210 1.979 RESID 33 (E): H 8.790 8.790 8.008 0.782 RESID 34 (F): N 118.327 118.327 122.596 -4.269 RESID 34 (F): HA 4.300 4.300 4.295 0.005 RESID 34 (F): C 176.500 176.500 176.915 -0.415 RESID 34 (F): CA 59.766 59.766 59.368 0.398 RESID 34 (F): CB 36.975 36.975 39.184 -2.209 RESID 34 (F): H 9.487 9.487 8.847 0.640 RESID 35 (R): N 121.806 121.806 120.046 1.760 RESID 35 (R): HA 3.118 3.118 3.970 -0.852 RESID 35 (R): C 178.700 178.700 177.978 0.722 RESID 35 (R): CA 59.739 59.739 60.928 -1.189 RESID 35 (R): CB 29.600 29.600 29.984 -0.384 RESID 35 (R): H 7.099 7.099 8.511 -1.412 RESID 36 (S): N 115.789 115.789 115.948 -0.159 RESID 36 (S): HA 3.957 3.957 4.107 -0.150 RESID 36 (S): CA 61.673 61.673 61.349 0.324 RESID 36 (S): CB 62.650 62.650 63.038 -0.389 RESID 36 (S): H 7.690 7.690 7.903 -0.213 RESID 37 (C): N 123.683 123.683 121.795 1.888 RESID 37 (C): HA 2.067 2.067 2.410 -0.343 RESID 37 (C): CA 61.148 61.148 63.285 -2.137 RESID 37 (C): CB 26.027 26.027 27.373 -1.346 RESID 37 (C): H 7.528 7.528 7.900 -0.372 RESID 38 (L): N 117.642 117.642 118.322 -0.680 RESID 38 (L): HA 3.701 3.701 3.647 0.054 RESID 38 (L): C 170.300 170.300 179.013 -8.713 RESID 38 (L): CA 58.198 58.198 57.555 0.643 RESID 38 (L): CB 41.143 41.143 40.684 0.459 RESID 38 (L): H 7.901 7.901 8.297 -0.396 RESID 39 (S): N 115.268 115.268 116.262 -0.994 RESID 39 (S): HA 4.118 4.118 4.692 -0.574 RESID 39 (S): C 178.300 178.300 177.201 1.099 RESID 39 (S): CA 61.488 61.488 60.728 0.760 RESID 39 (S): CB 62.551 62.551 63.110 -0.559 RESID 39 (S): H 8.344 8.344 7.982 0.362 RESID 40 (S): N 119.842 119.842 117.996 1.846 RESID 40 (S): HA 4.253 4.253 4.424 -0.171 RESID 40 (S): C 175.800 175.800 176.162 -0.362 RESID 40 (S): CA 61.687 61.687 60.981 0.706 RESID 40 (S): CB 63.050 63.050 62.934 0.116 RESID 40 (S): H 7.900 7.900 8.015 -0.115 RESID 41 (M): N 117.799 117.799 119.451 -1.652 RESID 41 (M): HA 4.427 4.427 4.542 -0.115 RESID 41 (M): C 176.200 176.200 176.175 0.025 RESID 41 (M): CA 56.154 56.154 55.879 0.275 RESID 41 (M): CB 34.320 34.320 33.620 0.700 RESID 41 (M): H 7.364 7.364 7.959 -0.595 RESID 42 (G): N 107.942 107.942 107.055 0.887 RESID 42 (G): C 175.100 175.100 173.858 1.242 RESID 42 (G): CA 46.107 46.107 45.355 0.752 RESID 42 (G): H 7.741 7.741 7.925 -0.184 RESID 43 (L): N 118.548 118.548 119.792 -1.244 RESID 43 (L): HA 4.192 4.192 4.664 -0.472 RESID 43 (L): C 176.200 176.200 176.956 -0.756 RESID 43 (L): CA 55.772 55.772 55.495 0.277 RESID 43 (L): CB 43.192 43.192 43.779 -0.587 RESID 43 (L): H 7.721 7.721 8.098 -0.377 RESID 44 (I): N 112.479 112.479 115.406 -2.927 RESID 44 (I): HA 4.327 4.327 4.387 -0.060 RESID 44 (I): C 174.200 174.200 173.942 0.258 RESID 44 (I): CA 58.969 58.969 59.753 -0.784 RESID 44 (I): CB 41.218 41.218 40.045 1.173 RESID 44 (I): H 7.024 7.024 7.619 -0.595 RESID 45 (D): N 123.389 123.389 125.476 -2.087 RESID 45 (D): HA 4.513 4.513 4.969 -0.456 RESID 45 (D): C 176.000 176.000 175.551 0.449 RESID 45 (D): CA 54.284 54.284 53.188 1.096 RESID 45 (D): CB 41.201 41.201 44.475 -3.275 RESID 45 (D): H 8.424 8.424 8.453 -0.029 RESID 46 (I): N 121.098 121.098 122.193 -1.095 RESID 46 (I): HA 3.875 3.875 4.205 -0.330 RESID 46 (I): C 175.500 175.500 176.306 -0.806 RESID 46 (I): CA 61.644 61.644 62.001 -0.357 RESID 46 (I): CB 38.912 38.912 37.649 1.263 RESID 46 (I): H 7.972 7.972 8.730 -0.758 RESID 47 (D): N 123.479 123.479 122.650 0.829 RESID 47 (D): HA 4.530 4.530 4.379 0.151 RESID 47 (D): C 176.000 176.000 176.781 -0.781 RESID 47 (D): CA 53.801 53.801 57.125 -3.324 RESID 47 (D): CB 41.216 41.216 41.024 0.192 RESID 47 (D): H 8.138 8.138 7.812 0.326 RESID 48 (F): N 122.260 122.260 120.737 1.523 RESID 48 (F): HA 4.534 4.534 4.764 -0.230 RESID 48 (F): C 176.400 176.400 174.143 2.257 RESID 48 (F): CA 58.067 58.067 56.515 1.552 RESID 48 (F): CB 39.188 39.188 39.619 -0.431 RESID 48 (F): H 8.174 8.174 7.605 0.569 RESID 49 (T): N 115.040 115.040 123.726 -8.686 RESID 49 (T): HA 4.188 4.188 4.088 0.100 RESID 49 (T): C 175.500 175.500 174.848 0.652 RESID 49 (T): CA 62.578 62.578 63.911 -1.333 RESID 49 (T): CB 69.866 69.866 68.398 1.468 RESID 49 (T): H 8.251 8.251 8.193 0.058 RESID 50 (G): N 111.084 111.084 114.704 -3.620 RESID 50 (G): CA 45.502 45.502 45.222 0.280 RESID 50 (G): H 7.848 7.848 9.386 -1.538 RESID 51 (G): N 109.185 109.185 108.973 0.212 RESID 51 (G): CA 45.027 45.027 46.041 -1.014 RESID 51 (G): H 8.053 8.053 8.266 -0.213 RESID 52 (E): N 121.293 121.293 119.519 1.774 RESID 52 (E): HA 4.180 4.180 4.035 0.145 RESID 52 (E): C 176.300 176.300 176.473 -0.173 RESID 52 (E): CA 56.886 56.886 59.906 -3.020 RESID 52 (E): CB 30.180 30.180 29.204 0.976 RESID 52 (E): H 8.283 8.283 8.545 -0.262 RESID 53 (D): N 123.950 123.950 115.664 8.286 RESID 53 (D): HA 4.619 4.619 4.488 0.131 RESID 53 (D): C 176.200 176.200 177.391 -1.191 RESID 53 (D): CA 54.205 54.205 54.768 -0.563 RESID 53 (D): CB 41.734 41.734 40.763 0.971 RESID 53 (D): H 8.653 8.653 7.898 0.755 RESID 54 (A): N 125.053 125.053 122.827 2.226 RESID 54 (A): HA 4.090 4.090 4.087 0.003 RESID 54 (A): C 170.500 170.500 179.885 -9.385 RESID 54 (A): CA 55.025 55.025 55.130 -0.105 RESID 54 (A): CB 18.681 18.681 18.272 0.409 RESID 54 (A): H 8.274 8.274 8.072 0.202 RESID 55 (Q): N 119.004 119.004 118.888 0.116 RESID 55 (Q): HA 4.059 4.059 4.050 0.009 RESID 55 (Q): C 178.700 178.700 178.024 0.676 RESID 55 (Q): CA 58.824 58.824 58.940 -0.116 RESID 55 (Q): CB 28.216 28.216 28.829 -0.614 RESID 55 (Q): H 8.223 8.223 7.936 0.287 RESID 56 (Y): N 120.546 120.546 121.149 -0.603 RESID 56 (Y): HA 4.151 4.151 4.036 0.115 RESID 56 (Y): C 176.600 176.600 177.732 -1.132 RESID 56 (Y): CA 60.802 60.802 60.557 0.245 RESID 56 (Y): CB 37.560 37.560 38.097 -0.537 RESID 56 (Y): H 8.210 8.210 7.814 0.396 RESID 57 (D): N 119.988 119.988 119.301 0.687 RESID 57 (D): HA 3.835 3.835 4.516 -0.681 RESID 57 (D): C 178.100 178.100 178.610 -0.510 RESID 57 (D): CA 58.013 58.013 58.428 -0.415 RESID 57 (D): CB 40.070 40.070 40.650 -0.580 RESID 57 (D): H 8.399 8.399 8.757 -0.358 RESID 58 (A): N 120.051 120.051 122.669 -2.618 RESID 58 (A): HA 4.055 4.055 4.146 -0.091 RESID 58 (A): C 170.300 170.300 179.697 -9.397 RESID 58 (A): CA 55.069 55.069 55.288 -0.219 RESID 58 (A): CB 17.960 17.960 18.367 -0.408 RESID 58 (A): H 7.311 7.311 8.385 -1.074 RESID 59 (I): N 120.713 120.713 119.095 1.618 RESID 59 (I): HA 3.673 3.673 3.613 0.060 RESID 59 (I): C 177.900 177.900 177.411 0.489 RESID 59 (I): CA 65.433 65.433 64.797 0.636 RESID 59 (I): CB 38.891 38.891 37.785 1.107 RESID 59 (I): H 7.491 7.491 7.287 0.204 RESID 60 (Y): N 120.054 120.054 120.481 -0.427 RESID 60 (Y): HA 3.616 3.616 3.963 -0.347 RESID 60 (Y): C 178.300 178.300 177.395 0.905 RESID 60 (Y): CA 62.789 62.789 61.960 0.829 RESID 60 (Y): CB 37.908 37.908 38.536 -0.628 RESID 60 (Y): H 8.579 8.579 8.760 -0.181 RESID 61 (N): N 118.196 118.196 116.881 1.315 RESID 61 (N): HA 4.069 4.069 4.440 -0.371 RESID 61 (N): C 177.400 177.400 176.559 0.841 RESID 61 (N): CA 56.137 56.137 55.855 0.282 RESID 61 (N): CB 37.892 37.892 38.520 -0.628 RESID 61 (N): H 8.423 8.423 8.529 -0.106 RESID 62 (N): N 119.601 119.601 116.547 3.054 RESID 62 (N): HA 4.386 4.386 4.573 -0.187 RESID 62 (N): CA 55.792 55.792 55.146 0.646 RESID 62 (N): CB 38.785 38.785 38.778 0.007 RESID 62 (N): H 7.842 7.842 7.303 0.539 RESID 63 (V): N 119.736 119.736 119.392 0.344 RESID 63 (V): HA 3.578 3.578 3.927 -0.349 RESID 63 (V): CA 65.435 65.435 64.627 0.807 RESID 63 (V): CB 31.940 31.940 32.264 -0.324 RESID 63 (V): H 8.236 8.236 7.929 0.307 RESID 64 (T): N 106.873 106.873 111.414 -4.541 RESID 64 (T): HA 3.741 3.741 4.768 -1.027 RESID 64 (T): C 176.700 176.700 174.593 2.107 RESID 64 (T): CA 63.553 63.553 61.355 2.199 RESID 64 (T): CB 69.964 69.964 69.653 0.311 RESID 64 (T): H 7.489 7.489 7.762 -0.273 RESID 65 (K): N 117.048 117.048 124.708 -7.660 RESID 65 (K): HA 3.834 3.834 4.473 -0.639 RESID 65 (K): C 176.900 176.900 176.769 0.131 RESID 65 (K): CA 57.080 57.080 57.070 0.010 RESID 65 (K): CB 30.114 30.114 33.531 -3.417 RESID 65 (K): H 7.486 7.486 9.507 -2.021 RESID 66 (G): N 105.864 105.864 105.635 0.229 RESID 66 (G): C 175.300 175.300 173.366 1.934 RESID 66 (G): CA 45.113 45.113 45.368 -0.255 RESID 66 (G): H 7.916 7.916 8.173 -0.257 RESID 67 (E): N 120.432 120.432 119.976 0.456 RESID 67 (E): HA 4.199 4.199 4.587 -0.388 RESID 67 (E): C 175.900 175.900 174.883 1.017 RESID 67 (E): CA 56.148 56.148 54.501 1.647 RESID 67 (E): CB 30.096 30.096 32.036 -1.940 RESID 67 (E): H 7.497 7.497 7.962 -0.465 RESID 68 (N): N 119.053 119.053 119.403 -0.350 RESID 68 (N): HA 4.684 4.684 5.688 -1.004 RESID 68 (N): C 174.600 174.600 175.127 -0.527 RESID 68 (N): CA 53.020 53.020 52.252 0.768 RESID 68 (N): CB 37.355 37.355 40.016 -2.661 RESID 68 (N): H 8.575 8.575 8.723 -0.148 RESID 69 (G): N 110.097 110.097 110.987 -0.890 RESID 69 (G): C 171.800 171.800 173.037 -1.237 RESID 69 (G): CA 43.903 43.903 44.691 -0.789 RESID 69 (G): H 7.195 7.195 8.204 -1.009 RESID 70 (V): N 121.816 121.816 117.990 3.826 RESID 70 (V): HA 3.542 3.542 4.452 -0.910 RESID 70 (V): C 175.200 175.200 175.016 0.184 RESID 70 (V): CA 62.807 62.807 60.841 1.966 RESID 70 (V): CB 32.625 32.625 30.976 1.649 RESID 70 (V): H 9.166 9.166 8.296 0.870 RESID 71 (S): N 124.469 124.469 122.255 2.214 RESID 71 (S): HA 4.719 4.719 4.697 0.022 RESID 71 (S): C 174.700 174.700 175.617 -0.917 RESID 71 (S): CA 56.645 56.645 56.695 -0.050 RESID 71 (S): CB 65.072 65.072 65.016 0.056 RESID 71 (S): H 8.748 8.748 7.834 0.914 RESID 72 (F): N 123.011 123.011 119.557 3.454 RESID 72 (F): HA 3.637 3.637 4.353 -0.716 RESID 72 (F): C 176.800 176.800 177.316 -0.516 RESID 72 (F): CA 61.722 61.722 62.449 -0.727 RESID 72 (F): CB 38.009 38.009 38.531 -0.522 RESID 72 (F): H 9.167 9.167 8.934 0.233 RESID 73 (D): N 116.787 116.787 117.151 -0.364 RESID 73 (D): HA 3.941 3.941 4.442 -0.501 RESID 73 (D): C 178.900 178.900 178.021 0.879 RESID 73 (D): CA 57.564 57.564 55.603 1.961 RESID 73 (D): CB 40.400 40.400 40.420 -0.020 RESID 73 (D): H 8.256 8.256 8.088 0.168 RESID 74 (N): N 119.445 119.445 119.142 0.303 RESID 74 (N): HA 4.452 4.452 4.357 0.095 RESID 74 (N): C 177.600 177.600 177.596 0.004 RESID 74 (N): CA 55.282 55.282 56.507 -1.225 RESID 74 (N): CB 37.071 37.071 38.632 -1.561 RESID 74 (N): H 7.566 7.566 7.813 -0.247 RESID 75 (Y): N 125.730 125.730 121.097 4.633 RESID 75 (Y): HA 3.835 3.835 4.092 -0.257 RESID 75 (Y): C 176.200 176.200 177.757 -1.557 RESID 75 (Y): CA 62.040 62.040 61.811 0.229 RESID 75 (Y): CB 38.956 38.956 38.438 0.518 RESID 75 (Y): H 8.566 8.566 8.353 0.213 RESID 76 (V): N 119.563 119.563 119.810 -0.247 RESID 76 (V): HA 2.514 2.514 3.564 -1.050 RESID 76 (V): C 177.100 177.100 178.368 -1.268 RESID 76 (V): CA 66.698 66.698 66.211 0.487 RESID 76 (V): CB 31.477 31.477 31.273 0.204 RESID 76 (V): H 8.183 8.183 7.695 0.488 RESID 77 (Q): N 116.604 116.604 116.226 0.378 RESID 77 (Q): HA 3.666 3.666 4.082 -0.416 RESID 77 (Q): C 177.700 177.700 177.721 -0.021 RESID 77 (Q): CA 58.942 58.942 57.810 1.132 RESID 77 (Q): CB 28.026 28.026 28.049 -0.023 RESID 77 (Q): H 7.252 7.252 8.233 -0.981 RESID 78 (Y): N 119.637 119.637 120.570 -0.933 RESID 78 (Y): HA 4.089 4.089 4.371 -0.282 RESID 78 (Y): C 177.300 177.300 177.072 0.228 RESID 78 (Y): CA 61.104 61.104 60.287 0.817 RESID 78 (Y): CB 38.676 38.676 39.128 -0.452 RESID 78 (Y): H 7.546 7.546 7.704 -0.158 RESID 79 (M): N 117.108 117.108 119.257 -2.149 RESID 79 (M): HA 3.733 3.733 3.896 -0.163 RESID 79 (M): C 169.500 169.500 177.784 -8.284 RESID 79 (M): CA 55.881 55.881 56.740 -0.859 RESID 79 (M): CB 31.061 31.061 32.825 -1.764 RESID 79 (M): H 8.167 8.167 8.442 -0.275 RESID 80 (K): N 120.568 120.568 117.489 3.079 RESID 80 (K): HA 3.958 3.958 4.048 -0.090 RESID 80 (K): C 178.100 178.100 177.772 0.328 RESID 80 (K): CA 58.844 58.844 58.984 -0.140 RESID 80 (K): CB 32.027 32.027 31.898 0.129 RESID 80 (K): H 8.287 8.287 8.362 -0.075 RESID 81 (E): N 119.434 119.434 117.704 1.730 RESID 81 (E): HA 3.987 3.987 4.235 -0.248 RESID 81 (E): C 178.400 178.400 177.992 0.408 RESID 81 (E): CA 58.205 58.205 57.854 0.351 RESID 81 (E): CB 29.297 29.297 29.201 0.096 RESID 81 (E): H 7.466 7.466 7.663 -0.197 RESID 82 (K): N 119.075 119.075 119.404 -0.329 RESID 82 (K): HA 3.944 3.944 4.191 -0.247 RESID 82 (K): CA 56.567 56.567 55.565 1.002 RESID 82 (K): CB 31.055 31.055 32.098 -1.043 RESID 82 (K): H 7.665 7.665 7.332 0.333 RESID 83 (N): N 118.984 118.984 119.236 -0.252 RESID 83 (N): HA 4.533 4.533 4.478 0.055 RESID 83 (N): C 177.400 177.400 176.544 0.856 RESID 83 (N): CA 54.286 54.286 55.988 -1.702 RESID 83 (N): CB 39.094 39.094 38.581 0.513 RESID 83 (N): H 7.873 7.873 7.995 -0.122 RESID 84 (D): N 121.016 121.016 118.164 2.852 RESID 84 (D): HA 4.482 4.482 4.576 -0.094 RESID 84 (D): CA 54.956 54.956 54.851 0.105 RESID 84 (D): CB 40.994 40.994 39.891 1.103 RESID 84 (D): H 7.934 7.934 7.692 0.242 RESID 85 (E): N 120.466 120.466 116.608 3.858 RESID 85 (E): HA 4.107 4.107 4.242 -0.135 RESID 85 (E): CA 56.722 56.722 56.337 0.385 RESID 85 (E): CB 30.231 30.231 29.021 1.210 RESID 85 (E): H 7.866 7.866 7.745 0.121 RESID 86 (N): N 120.117 120.117 120.404 -0.287 RESID 86 (N): HA 4.752 4.752 4.723 0.029 RESID 86 (N): CA 51.239 51.239 51.845 -0.606 RESID 86 (N): CB 38.680 38.680 38.156 0.524 RESID 86 (N): H 8.025 8.025 7.356 0.669 RESID 87 (P): HA 4.358 4.358 4.348 0.010 RESID 87 (P): CA 62.726 62.726 63.800 -1.074 RESID 87 (P): CB 31.865 31.865 31.752 0.113 RESID 88 (S): N 117.728 117.728 121.600 -3.872 RESID 88 (S): CA 56.104 56.104 56.802 -0.698 RESID 88 (S): CB 63.529 63.529 62.954 0.575 RESID 88 (S): H 8.127 8.127 8.465 -0.338 RESID 89 (P): HA 4.118 4.118 4.413 -0.295 RESID 89 (P): C 178.100 178.100 176.882 1.218 RESID 89 (P): CA 65.267 65.267 63.111 2.156 RESID 89 (P): CB 31.768 31.768 31.115 0.653 RESID 90 (E): N 118.598 118.598 121.475 -2.877 RESID 90 (E): HA 4.013 4.013 4.036 -0.023 RESID 90 (E): C 178.500 178.500 178.735 -0.235 RESID 90 (E): CA 59.204 59.204 59.619 -0.415 RESID 90 (E): CB 29.188 29.188 28.868 0.320 RESID 90 (E): H 8.457 8.457 7.852 0.605 RESID 91 (Q): N 120.629 120.629 118.354 2.275 RESID 91 (Q): HA 4.060 4.060 4.107 -0.047 RESID 91 (Q): C 178.200 178.200 178.069 0.131 RESID 91 (Q): CA 57.928 57.928 57.484 0.444 RESID 91 (Q): CB 28.938 28.938 28.187 0.751 RESID 91 (Q): H 7.823 7.823 8.051 -0.228 RESID 92 (L): N 120.262 120.262 121.135 -0.873 RESID 92 (L): HA 3.701 3.701 4.114 -0.413 RESID 92 (L): C 177.700 177.700 178.003 -0.303 RESID 92 (L): CA 57.184 57.184 57.505 -0.321 RESID 92 (L): CB 41.137 41.137 41.668 -0.531 RESID 92 (L): H 7.962 7.962 7.840 0.122 RESID 93 (N): N 117.378 117.378 116.550 0.828 RESID 93 (N): HA 4.401 4.401 4.424 -0.023 RESID 93 (N): C 177.600 177.600 176.626 0.974 RESID 93 (N): CA 56.630 56.630 55.714 0.916 RESID 93 (N): CB 38.732 38.732 38.273 0.459 RESID 93 (N): H 8.258 8.258 8.006 0.252 RESID 94 (E): N 120.196 120.196 121.412 -1.216 RESID 94 (E): HA 4.032 4.032 4.142 -0.110 RESID 94 (E): C 178.800 178.800 179.242 -0.442 RESID 94 (E): CA 59.097 59.097 59.424 -0.327 RESID 94 (E): CB 29.446 29.446 29.664 -0.218 RESID 94 (E): H 7.732 7.732 7.644 0.088 RESID 95 (I): N 120.690 120.690 121.660 -0.970 RESID 95 (I): HA 3.746 3.746 3.838 -0.092 RESID 95 (I): C 178.500 178.500 177.381 1.119 RESID 95 (I): CA 64.361 64.361 63.281 1.080 RESID 95 (I): CB 38.351 38.351 37.969 0.382 RESID 95 (I): H 7.655 7.655 7.897 -0.242 RESID 96 (F): N 119.593 119.593 118.125 1.468 RESID 96 (F): HA 4.208 4.208 4.108 0.100 RESID 96 (F): C 177.500 177.500 177.465 0.035 RESID 96 (F): CA 58.841 58.841 60.689 -1.848 RESID 96 (F): CB 37.592 37.592 38.211 -0.619 RESID 96 (F): H 8.372 8.372 8.650 -0.278 RESID 97 (S): N 113.979 113.979 113.593 0.386 RESID 97 (S): HA 4.131 4.131 4.372 -0.241 RESID 97 (S): C 175.900 175.900 175.389 0.511 RESID 97 (S): CA 61.348 61.348 61.100 0.248 RESID 97 (S): CB 63.133 63.133 62.992 0.141 RESID 97 (S): H 8.066 8.066 8.078 -0.012 RESID 98 (T): N 114.590 114.590 117.904 -3.314 RESID 98 (T): HA 4.218 4.218 4.218 -0.000 RESID 98 (T): C 176.000 176.000 175.477 0.523 RESID 98 (T): CA 64.178 64.178 65.180 -1.002 RESID 98 (T): CB 69.359 69.359 69.352 0.007 RESID 98 (T): H 7.558 7.558 7.642 -0.084 RESID 99 (I): N 119.971 119.971 120.918 -0.947 RESID 99 (I): HA 4.022 4.022 3.771 0.251 RESID 99 (I): C 176.200 176.200 177.084 -0.884 RESID 99 (I): CA 62.832 62.832 64.281 -1.449 RESID 99 (I): CB 38.723 38.723 38.140 0.583 RESID 99 (I): H 7.710 7.710 7.778 -0.068 RESID 100 (A): N 124.270 124.270 120.334 3.936 RESID 100 (A): HA 4.118 4.118 4.049 0.069 RESID 100 (A): CA 52.661 52.661 51.946 0.715 RESID 100 (A): CB 18.923 18.923 17.696 1.227 RESID 100 (A): H 8.022 8.022 7.844 0.178 RESID 101 (A): N 121.274 121.274 122.503 -1.229 RESID 101 (A): HA 4.109 4.109 4.018 0.091 RESID 101 (A): CA 53.408 53.408 54.691 -1.283 RESID 101 (A): CB 18.232 18.232 18.607 -0.375 RESID 101 (A): H 7.453 7.453 8.200 -0.747 RESID 102 (G): N 108.895 108.895 103.382 5.513 RESID 102 (G): C 174.400 174.400 173.131 1.269 RESID 102 (G): CA 45.494 45.494 44.915 0.579 RESID 102 (G): H 8.505 8.505 8.543 -0.038 RESID 103 (K): N 120.273 120.273 122.844 -2.571 RESID 103 (K): HA 4.492 4.492 4.630 -0.138 RESID 103 (K): C 176.400 176.400 176.173 0.227 RESID 103 (K): CA 55.928 55.928 55.138 0.790 RESID 103 (K): CB 33.927 33.927 33.396 0.531 RESID 103 (K): H 7.840 7.840 7.520 0.320 RESID 104 (D): N 120.706 120.706 122.384 -1.678 RESID 104 (D): HA 4.499 4.499 4.694 -0.195 RESID 104 (D): C 175.300 175.300 176.239 -0.939 RESID 104 (D): CA 54.989 54.989 56.309 -1.320 RESID 104 (D): CB 41.292 41.292 40.991 0.301 RESID 104 (D): H 8.533 8.533 8.787 -0.254 RESID 105 (S): N 111.957 111.957 115.492 -3.535 RESID 105 (S): HA 4.798 4.798 4.664 0.134 RESID 105 (S): C 174.400 174.400 173.076 1.324 RESID 105 (S): CA 57.085 57.085 58.830 -1.745 RESID 105 (S): CB 64.825 64.825 64.333 0.492 RESID 105 (S): H 7.593 7.593 7.716 -0.123 RESID 106 (I): N 117.998 117.998 125.929 -7.931 RESID 106 (I): HA 4.881 4.881 4.466 0.415 RESID 106 (I): CA 58.828 58.828 59.894 -1.066 RESID 106 (I): CB 41.368 41.368 40.403 0.965 RESID 106 (I): H 8.603 8.603 8.016 0.587 RESID 107 (T): HA 4.861 4.861 4.692 0.169 RESID 107 (T): CA 59.889 59.889 60.181 -0.292 RESID 107 (T): CB 72.297 72.297 71.148 1.149 RESID 108 (E): N 122.308 122.308 122.386 -0.078 RESID 108 (E): HA 3.977 3.977 4.050 -0.073 RESID 108 (E): CA 60.890 60.890 60.988 -0.098 RESID 108 (E): CB 29.526 29.526 29.224 0.302 RESID 108 (E): H 9.466 9.466 9.178 0.288 RESID 109 (T): N 115.054 115.054 112.736 2.318 RESID 109 (T): HA 3.996 3.996 4.099 -0.103 RESID 109 (T): CA 66.447 66.447 65.815 0.632 RESID 109 (T): CB 68.440 68.440 68.177 0.263 RESID 109 (T): H 8.056 8.056 8.290 -0.234 RESID 110 (D): N 122.782 122.782 120.726 2.056 RESID 110 (D): HA 4.239 4.239 4.520 -0.281 RESID 110 (D): CA 57.660 57.660 56.315 1.345 RESID 110 (D): CB 41.009 41.009 41.267 -0.258 RESID 110 (D): H 7.724 7.724 7.752 -0.028 RESID 111 (M): N 118.815 118.815 118.142 0.673 RESID 111 (M): HA 3.697 3.697 4.193 -0.496 RESID 111 (M): CA 60.349 60.349 58.678 1.671 RESID 111 (M): CB 34.330 34.330 33.588 0.742 RESID 111 (M): H 7.838 7.838 7.751 0.087 RESID 112 (Q): N 119.936 119.936 117.570 2.366 RESID 112 (Q): HA 4.003 4.003 4.350 -0.347 RESID 112 (Q): CA 58.941 58.941 57.837 1.104 RESID 112 (Q): CB 28.308 28.308 27.817 0.491 RESID 112 (Q): H 8.306 8.306 8.617 -0.311 RESID 113 (K): N 122.060 122.060 118.832 3.228 RESID 113 (K): HA 3.978 3.978 4.215 -0.237 RESID 113 (K): CA 58.991 58.991 55.516 3.475 RESID 113 (K): CB 32.169 32.169 32.109 0.060 RESID 113 (K): H 8.372 8.372 7.639 0.733 RESID 114 (A): N 119.673 119.673 121.251 -1.578 RESID 114 (A): HA 4.253 4.253 4.358 -0.105 RESID 114 (A): C 177.400 177.400 177.708 -0.308 RESID 114 (A): CA 52.116 52.116 52.219 -0.103 RESID 114 (A): CB 19.202 19.202 18.026 1.175 RESID 114 (A): H 7.403 7.403 7.432 -0.029 RESID 115 (G): N 131.200 131.200 105.871 25.329 RESID 115 (G): C 175.300 175.300 174.356 0.944 RESID 115 (G): CA 45.484 45.484 45.066 0.417 RESID 115 (G): H 7.735 7.735 7.381 0.354 RESID 116 (M): N 118.811 118.811 120.756 -1.945 RESID 116 (M): HA 4.225 4.225 4.593 -0.368 RESID 116 (M): C 175.600 175.600 176.285 -0.685 RESID 116 (M): CA 56.950 56.950 53.558 3.392 RESID 116 (M): CB 33.851 33.851 32.666 1.185 RESID 116 (M): H 7.489 7.489 7.525 -0.036 RESID 117 (S): N 118.393 118.393 121.234 -2.841 RESID 117 (S): HA 4.374 4.374 4.317 0.057 RESID 117 (S): C 174.800 174.800 175.302 -0.502 RESID 117 (S): CA 56.930 56.930 59.337 -2.407 RESID 117 (S): CB 65.623 65.623 63.848 1.775 RESID 117 (S): H 8.537 8.537 8.924 -0.387 RESID 118 (A): N 124.185 124.185 130.322 -6.137 RESID 118 (A): HA 3.946 3.946 3.995 -0.049 RESID 118 (A): C 170.200 170.200 179.406 -9.206 RESID 118 (A): CA 55.627 55.627 55.255 0.372 RESID 118 (A): CB 17.964 17.964 18.704 -0.740 RESID 118 (A): H 8.824 8.824 8.816 0.008 RESID 119 (E): N 117.484 117.484 117.126 0.358 RESID 119 (E): HA 3.954 3.954 4.049 -0.095 RESID 119 (E): C 169.700 169.700 178.441 -8.741 RESID 119 (E): CA 60.016 60.016 59.377 0.639 RESID 119 (E): CB 28.990 28.990 28.843 0.147 RESID 119 (E): H 8.747 8.747 8.851 -0.104 RESID 120 (Q): N 121.575 121.575 117.415 4.160 RESID 120 (Q): HA 3.932 3.932 4.308 -0.376 RESID 120 (Q): C 177.900 177.900 177.664 0.236 RESID 120 (Q): CA 59.022 59.022 57.209 1.813 RESID 120 (Q): CB 28.870 28.870 29.048 -0.178 RESID 120 (Q): H 7.716 7.716 7.619 0.097 RESID 121 (I): N 120.829 120.829 122.060 -1.231 RESID 121 (I): HA 3.511 3.511 3.680 -0.169 RESID 121 (I): CA 65.948 65.948 64.591 1.357 RESID 121 (I): CB 38.026 38.026 37.051 0.975 RESID 121 (I): H 8.282 8.282 8.038 0.244 RESID 122 (E): N 119.183 119.183 117.313 1.870 RESID 122 (E): HA 3.760 3.760 4.062 -0.302 RESID 122 (E): C 178.900 178.900 178.690 0.210 RESID 122 (E): CA 59.188 59.188 58.990 0.198 RESID 122 (E): CB 28.963 28.963 28.995 -0.032 RESID 122 (E): H 8.192 8.192 8.464 -0.272 RESID 123 (Y): N 120.766 120.766 120.022 0.744 RESID 123 (Y): HA 4.010 4.010 4.287 -0.277 RESID 123 (Y): C 177.700 177.700 177.031 0.669 RESID 123 (Y): CA 61.797 61.797 61.371 0.426 RESID 123 (Y): CB 37.919 37.919 39.161 -1.242 RESID 123 (Y): H 7.637 7.637 7.662 -0.025 RESID 124 (V): N 122.269 122.269 119.799 2.470 RESID 124 (V): HA 3.139 3.139 3.242 -0.103 RESID 124 (V): C 170.900 170.900 177.395 -6.495 RESID 124 (V): CA 67.172 67.172 66.895 0.277 RESID 124 (V): CB 31.308 31.308 31.207 0.101 RESID 124 (V): H 7.976 7.976 8.218 -0.242 RESID 125 (K): N 117.140 117.140 119.101 -1.961 RESID 125 (K): HA 3.189 3.189 3.457 -0.268 RESID 125 (K): CA 58.878 58.878 58.998 -0.120 RESID 125 (K): CB 32.179 32.179 32.373 -0.194 RESID 125 (K): H 7.967 7.967 8.287 -0.320 RESID 126 (A): N 118.076 118.076 118.109 -0.033 RESID 126 (A): HA 4.174 4.174 4.393 -0.219 RESID 126 (A): C 178.500 178.500 177.754 0.746 RESID 126 (A): CA 52.910 52.910 53.120 -0.210 RESID 126 (A): CB 19.425 19.425 19.467 -0.042 RESID 126 (A): H 7.386 7.386 7.451 -0.065 RESID 127 (N): N 114.608 114.608 117.137 -2.529 RESID 127 (N): HA 4.647 4.647 4.519 0.128 RESID 127 (N): C 173.900 173.900 175.827 -1.927 RESID 127 (N): CA 54.749 54.749 54.568 0.181 RESID 127 (N): CB 41.696 41.696 39.228 2.468 RESID 127 (N): H 7.276 7.276 7.635 -0.359 RESID 128 (L): N 122.909 122.909 121.259 1.650 RESID 128 (L): HA 4.529 4.529 4.912 -0.383 RESID 128 (L): CA 53.867 53.867 52.742 1.125 RESID 128 (L): CB 41.539 41.539 41.257 0.282 RESID 128 (L): H 7.985 7.985 7.757 0.228 RESID 129 (P): HA 4.448 4.448 4.542 -0.094 RESID 129 (P): C 177.500 177.500 176.528 0.972 RESID 129 (P): CA 62.193 62.193 63.094 -0.901 RESID 129 (P): CB 32.142 32.142 32.506 -0.364 RESID 130 (Q): N 122.257 122.257 116.394 5.863 RESID 130 (Q): HA 4.110 4.110 4.611 -0.501 RESID 130 (Q): CA 56.201 56.201 55.363 0.838 RESID 130 (Q): CB 30.013 30.013 30.106 -0.093 RESID 130 (Q): H 8.493 8.493 8.581 -0.088 RESID 131 (K): N 125.905 125.905 120.493 5.412 RESID 131 (K): HA 4.181 4.181 4.470 -0.289 RESID 131 (K): C 176.400 176.400 175.235 1.165 RESID 131 (K): CA 56.137 56.137 55.908 0.229 RESID 131 (K): CB 35.078 35.078 32.591 2.487 RESID 131 (K): H 8.180 8.180 8.487 -0.307 RESID 132 (G): N 123.073 123.073 110.962 12.111 RESID 132 (G): H 8.071 8.071 8.534 -0.463 RESID 133 (D): CA 54.013 54.013 54.505 -0.492 RESID 133 (D): CB 40.622 40.622 41.296 -0.674 RESID 134 (G): N 108.689 108.689 110.958 -2.269 RESID 134 (G): CA 45.194 45.194 45.425 -0.231 RESID 134 (G): H 7.729 7.729 8.598 -0.869 RESID 135 (Y): HA 4.723 4.723 5.271 -0.548 RESID 135 (Y): C 175.300 175.300 174.897 0.403 RESID 135 (Y): CA 58.138 58.138 56.803 1.335 RESID 135 (Y): CB 40.943 40.943 41.607 -0.664 RESID 136 (D): N 122.768 122.768 126.323 -3.555 RESID 136 (D): HA 4.547 4.547 4.993 -0.446 RESID 136 (D): C 175.100 175.100 177.100 -2.000 RESID 136 (D): CA 52.882 52.882 54.544 -1.662 RESID 136 (D): CB 41.308 41.308 40.393 0.915 RESID 136 (D): H 8.737 8.737 9.199 -0.462 RESID 137 (Y): N 124.052 124.052 122.634 1.418 RESID 137 (Y): HA 4.218 4.218 4.465 -0.247 RESID 137 (Y): C 176.000 176.000 176.062 -0.062 RESID 137 (Y): CA 58.786 58.786 59.717 -0.931 RESID 137 (Y): CB 38.481 38.481 37.496 0.985 RESID 137 (Y): H 7.526 7.526 8.293 -0.767 RESID 138 (A): N 124.484 124.484 123.142 1.342 RESID 138 (A): HA 3.867 3.867 3.568 0.299 RESID 138 (A): CA 54.520 54.520 54.046 0.474 RESID 138 (A): CB 18.142 18.142 17.422 0.720 RESID 138 (A): H 7.839 7.839 8.220 -0.381 RESID 139 (A): N 119.418 119.418 121.200 -1.782 RESID 139 (A): HA 4.070 4.070 4.067 0.003 RESID 139 (A): CA 53.304 53.304 54.676 -1.373 RESID 139 (A): CB 18.856 18.856 18.542 0.314 RESID 139 (A): H 7.632 7.632 7.809 -0.177 RESID 140 (W): N 119.411 119.411 115.907 3.504 RESID 140 (W): HA 4.443 4.443 4.624 -0.181 RESID 140 (W): C 169.900 169.900 177.662 -7.762 RESID 140 (W): CA 58.403 58.403 58.479 -0.076 RESID 140 (W): CB 30.053 30.053 30.176 -0.123 RESID 140 (W): H 7.618 7.618 8.068 -0.450 RESID 141 (V): N 119.003 119.003 119.004 -0.001 RESID 141 (V): HA 3.788 3.788 3.669 0.119 RESID 141 (V): C 177.600 177.600 177.661 -0.061 RESID 141 (V): CA 62.843 62.843 65.259 -2.416 RESID 141 (V): CB 32.438 32.438 31.572 0.866 RESID 141 (V): H 7.715 7.715 7.411 0.304 RESID 142 (K): N 123.396 123.396 120.014 3.382 RESID 142 (K): HA 4.183 4.183 4.024 0.159 RESID 142 (K): CA 56.610 56.610 59.114 -2.504 RESID 142 (K): CB 32.952 32.952 32.719 0.233 RESID 142 (K): H 7.655 7.655 8.011 -0.356 RESID 143 (T): N 114.838 114.838 103.714 11.124 RESID 143 (T): HA 4.262 4.262 4.314 -0.052 RESID 143 (T): CA 61.601 61.601 61.639 -0.038 RESID 143 (T): CB 69.843 69.843 69.740 0.103 RESID 143 (T): H 7.904 7.904 7.312 0.592 N HA C CA CB H RESID 3 (S): 0.617 ----- 1.038 -3.772 0.315 -0.611 RESID 4 (S): -2.058 -0.211 0.248 0.565 -0.038 -0.239 RESID 5 (G): -2.766 ----- 1.966 0.279 ----- -0.514 RESID 6 (V): -0.398 -0.033 ----- 0.839 -0.186 0.542 RESID 7 (T): 1.486 -0.285 ----- 2.047 0.267 0.086 RESID 8 (A): -1.001 -0.192 ----- 0.178 -0.878 -0.016 RESID 9 (E): 0.700 -0.020 -9.685 0.327 0.145 -0.010 RESID 10 (Q): 2.089 -0.531 -0.783 -0.551 0.298 0.104 RESID 11 (M): 1.581 -0.487 0.796 -0.093 -0.845 0.357 RESID 12 (Q): -0.154 -0.166 0.495 0.181 -1.658 -0.188 RESID 13 (E): 1.748 -0.206 -8.864 1.339 -0.737 -0.493 RESID 14 (F): -1.298 0.272 0.503 -2.501 -1.450 -0.407 RESID 15 (K): 1.765 1.276 -0.229 0.751 0.761 1.034 RESID 16 (Q): -1.145 0.153 -8.698 0.153 0.475 0.426 RESID 17 (S): -1.101 0.004 -2.156 -0.083 -0.009 -0.373 RESID 18 (F): 4.405 -1.501 -0.345 5.308 2.089 0.377 RESID 19 (D): -7.388 0.045 -0.084 -0.193 -0.618 0.407 RESID 20 (A): -0.601 -0.078 -9.416 -0.026 -0.388 -0.393 RESID 21 (F): 1.841 -0.309 0.076 0.506 -0.855 -0.293 RESID 22 (D): 1.826 -0.503 2.015 -2.135 -5.025 -0.481 RESID 23 (G): 0.432 ----- -0.483 2.788 ----- -1.204 RESID 24 (N): -7.418 -0.190 1.065 -0.750 -0.945 -0.573 RESID 25 (H): 0.632 -0.166 -0.580 0.273 -2.088 -0.126 RESID 26 (D): -5.521 0.371 ----- -1.078 1.097 -0.479 RESID 27 (G): 5.897 ----- -0.046 0.987 ----- 2.075 RESID 28 (I): -1.539 0.502 1.770 -2.014 1.520 -0.567 RESID 29 (L): -0.171 0.562 0.904 -0.524 -3.983 0.227 RESID 30 (D): 1.000 -0.008 -1.994 -0.965 -2.799 0.354 RESID 31 (K): -7.243 -0.576 -8.916 1.334 0.665 -0.458 RESID 32 (L): 0.997 0.173 -1.322 -0.830 -0.418 -0.901 RESID 33 (E): 5.673 -0.265 ----- 1.748 1.979 0.782 RESID 34 (F): -4.269 0.005 -0.415 0.398 -2.209 0.640 RESID 35 (R): 1.760 -0.852 0.722 -1.189 -0.384 -1.412 RESID 36 (S): -0.159 -0.150 ----- 0.324 -0.389 -0.213 RESID 37 (C): 1.888 -0.343 ----- -2.137 -1.346 -0.372 RESID 38 (L): -0.680 0.054 -8.713 0.643 0.459 -0.396 RESID 39 (S): -0.994 -0.574 1.099 0.760 -0.559 0.362 RESID 40 (S): 1.846 -0.171 -0.362 0.706 0.116 -0.115 RESID 41 (M): -1.652 -0.115 0.025 0.275 0.700 -0.595 RESID 42 (G): 0.887 ----- 1.242 0.752 ----- -0.184 RESID 43 (L): -1.244 -0.472 -0.756 0.277 -0.587 -0.377 RESID 44 (I): -2.927 -0.060 0.258 -0.784 1.173 -0.595 RESID 45 (D): -2.087 -0.456 0.449 1.096 -3.275 -0.029 RESID 46 (I): -1.095 -0.330 -0.806 -0.357 1.263 -0.758 RESID 47 (D): 0.829 0.151 -0.781 -3.324 0.192 0.326 RESID 48 (F): 1.523 -0.230 2.257 1.552 -0.431 0.569 RESID 49 (T): -8.686 0.100 0.652 -1.333 1.468 0.058 RESID 50 (G): -3.620 ----- ----- 0.280 ----- -1.538 RESID 51 (G): 0.212 ----- ----- -1.014 ----- -0.213 RESID 52 (E): 1.774 0.145 -0.173 -3.020 0.976 -0.262 RESID 53 (D): 8.286 0.131 -1.191 -0.563 0.971 0.755 RESID 54 (A): 2.226 0.003 -9.385 -0.105 0.409 0.202 RESID 55 (Q): 0.116 0.009 0.676 -0.116 -0.614 0.287 RESID 56 (Y): -0.603 0.115 -1.132 0.245 -0.537 0.396 RESID 57 (D): 0.687 -0.681 -0.510 -0.415 -0.580 -0.358 RESID 58 (A): -2.618 -0.091 -9.397 -0.219 -0.408 -1.074 RESID 59 (I): 1.618 0.060 0.489 0.636 1.107 0.204 RESID 60 (Y): -0.427 -0.347 0.905 0.829 -0.628 -0.181 RESID 61 (N): 1.315 -0.371 0.841 0.282 -0.628 -0.106 RESID 62 (N): 3.054 -0.187 ----- 0.646 0.007 0.539 RESID 63 (V): 0.344 -0.349 ----- 0.807 -0.324 0.307 RESID 64 (T): -4.541 -1.027 2.107 2.199 0.311 -0.273 RESID 65 (K): -7.660 -0.639 0.131 0.010 -3.417 -2.021 RESID 66 (G): 0.229 ----- 1.934 -0.255 ----- -0.257 RESID 67 (E): 0.456 -0.388 1.017 1.647 -1.940 -0.465 RESID 68 (N): -0.350 -1.004 -0.527 0.768 -2.661 -0.148 RESID 69 (G): -0.890 ----- -1.237 -0.789 ----- -1.009 RESID 70 (V): 3.826 -0.910 0.184 1.966 1.649 0.870 RESID 71 (S): 2.214 0.022 -0.917 -0.050 0.056 0.914 RESID 72 (F): 3.454 -0.716 -0.516 -0.727 -0.522 0.233 RESID 73 (D): -0.364 -0.501 0.879 1.961 -0.020 0.168 RESID 74 (N): 0.303 0.095 0.004 -1.225 -1.561 -0.247 RESID 75 (Y): 4.633 -0.257 -1.557 0.229 0.518 0.213 RESID 76 (V): -0.247 -1.050 -1.268 0.487 0.204 0.488 RESID 77 (Q): 0.378 -0.416 -0.021 1.132 -0.023 -0.981 RESID 78 (Y): -0.933 -0.282 0.228 0.817 -0.452 -0.158 RESID 79 (M): -2.149 -0.163 -8.284 -0.859 -1.764 -0.275 RESID 80 (K): 3.079 -0.090 0.328 -0.140 0.129 -0.075 RESID 81 (E): 1.730 -0.248 0.408 0.351 0.096 -0.197 RESID 82 (K): -0.329 -0.247 ----- 1.002 -1.043 0.333 RESID 83 (N): -0.252 0.055 0.856 -1.702 0.513 -0.122 RESID 84 (D): 2.852 -0.094 ----- 0.105 1.103 0.242 RESID 85 (E): 3.858 -0.135 ----- 0.385 1.210 0.121 RESID 86 (N): -0.287 0.029 ----- -0.606 0.524 0.669 RESID 87 (P): ----- 0.010 ----- -1.074 0.113 ----- RESID 88 (S): -3.872 ----- ----- -0.698 0.575 -0.338 RESID 89 (P): ----- -0.295 1.218 2.156 0.653 ----- RESID 90 (E): -2.877 -0.023 -0.235 -0.415 0.320 0.605 RESID 91 (Q): 2.275 -0.047 0.131 0.444 0.751 -0.228 RESID 92 (L): -0.873 -0.413 -0.303 -0.321 -0.531 0.122 RESID 93 (N): 0.828 -0.023 0.974 0.916 0.459 0.252 RESID 94 (E): -1.216 -0.110 -0.442 -0.327 -0.218 0.088 RESID 95 (I): -0.970 -0.092 1.119 1.080 0.382 -0.242 RESID 96 (F): 1.468 0.100 0.035 -1.848 -0.619 -0.278 RESID 97 (S): 0.386 -0.241 0.511 0.248 0.141 -0.012 RESID 98 (T): -3.314 -0.000 0.523 -1.002 0.007 -0.084 RESID 99 (I): -0.947 0.251 -0.884 -1.449 0.583 -0.068 RESID 100 (A): 3.936 0.069 ----- 0.715 1.227 0.178 RESID 101 (A): -1.229 0.091 ----- -1.283 -0.375 -0.747 RESID 102 (G): 5.513 ----- 1.269 0.579 ----- -0.038 RESID 103 (K): -2.571 -0.138 0.227 0.790 0.531 0.320 RESID 104 (D): -1.678 -0.195 -0.939 -1.320 0.301 -0.254 RESID 105 (S): -3.535 0.134 1.324 -1.745 0.492 -0.123 RESID 106 (I): -7.931 0.415 ----- -1.066 0.965 0.587 RESID 107 (T): ----- 0.169 ----- -0.292 1.149 ----- RESID 108 (E): -0.078 -0.073 ----- -0.098 0.302 0.288 RESID 109 (T): 2.318 -0.103 ----- 0.632 0.263 -0.234 RESID 110 (D): 2.056 -0.281 ----- 1.345 -0.258 -0.028 RESID 111 (M): 0.673 -0.496 ----- 1.671 0.742 0.087 RESID 112 (Q): 2.366 -0.347 ----- 1.104 0.491 -0.311 RESID 113 (K): 3.228 -0.237 ----- 3.475 0.060 0.733 RESID 114 (A): -1.578 -0.105 -0.308 -0.103 1.175 -0.029 RESID 115 (G): 25.329 ----- 0.944 0.417 ----- 0.354 RESID 116 (M): -1.945 -0.368 -0.685 3.392 1.185 -0.036 RESID 117 (S): -2.841 0.057 -0.502 -2.407 1.775 -0.387 RESID 118 (A): -6.137 -0.049 -9.206 0.372 -0.740 0.008 RESID 119 (E): 0.358 -0.095 -8.741 0.639 0.147 -0.104 RESID 120 (Q): 4.160 -0.376 0.236 1.813 -0.178 0.097 RESID 121 (I): -1.231 -0.169 ----- 1.357 0.975 0.244 RESID 122 (E): 1.870 -0.302 0.210 0.198 -0.032 -0.272 RESID 123 (Y): 0.744 -0.277 0.669 0.426 -1.242 -0.025 RESID 124 (V): 2.470 -0.103 -6.495 0.277 0.101 -0.242 RESID 125 (K): -1.961 -0.268 ----- -0.120 -0.194 -0.320 RESID 126 (A): -0.033 -0.219 0.746 -0.210 -0.042 -0.065 RESID 127 (N): -2.529 0.128 -1.927 0.181 2.468 -0.359 RESID 128 (L): 1.650 -0.383 ----- 1.125 0.282 0.228 RESID 129 (P): ----- -0.094 0.972 -0.901 -0.364 ----- RESID 130 (Q): 5.863 -0.501 ----- 0.838 -0.093 -0.088 RESID 131 (K): 5.412 -0.289 1.165 0.229 2.487 -0.307 RESID 132 (G): 12.111 ----- ----- ----- ----- -0.463 RESID 133 (D): ----- ----- ----- -0.492 -0.674 ----- RESID 134 (G): -2.269 ----- ----- -0.231 ----- -0.869 RESID 135 (Y): ----- -0.548 0.403 1.335 -0.664 ----- RESID 136 (D): -3.555 -0.446 -2.000 -1.662 0.915 -0.462 RESID 137 (Y): 1.418 -0.247 -0.062 -0.931 0.985 -0.767 RESID 138 (A): 1.342 0.299 ----- 0.474 0.720 -0.381 RESID 139 (A): -1.782 0.003 ----- -1.373 0.314 -0.177 RESID 140 (W): 3.504 -0.181 -7.762 -0.076 -0.123 -0.450 RESID 141 (V): -0.001 0.119 -0.061 -2.416 0.866 0.304 RESID 142 (K): 3.382 0.159 ----- -2.504 0.233 -0.356 RESID 143 (T): 11.124 -0.052 ----- -0.038 0.103 0.592 DATA CS_STAT_INFO N RMS: 3.908 ppm Count: 135 Average Difference: -0.356 +/- 3.906 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 145 Average Difference: 0.148 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 3.257 ppm Count: 104 Average Difference: 0.929 +/- 3.136 ppm DATA CS_STAT_INFO CA RMS: 1.317 ppm Count: 141 Average Difference: -0.041 +/- 1.321 ppm DATA CS_STAT_INFO CB RMS: 1.167 ppm Count: 129 Average Difference: 0.043 +/- 1.171 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 135 Average Difference: 0.087 +/- 0.522 ppm ############################################################################ For conformer 43: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 173.630 5.270 RESID 2 (S): CA 57.200 57.200 59.565 -2.365 RESID 3 (S): N 121.400 121.400 119.385 2.015 RESID 3 (S): C 174.700 174.700 173.540 1.160 RESID 3 (S): CA 54.500 54.500 57.395 -2.895 RESID 3 (S): CB 63.800 63.800 65.181 -1.381 RESID 3 (S): H 7.600 7.600 7.991 -0.391 RESID 4 (S): N 118.232 118.232 117.625 0.607 RESID 4 (S): HA 4.352 4.352 4.187 0.165 RESID 4 (S): C 175.000 175.000 175.279 -0.279 RESID 4 (S): CA 58.739 58.739 60.522 -1.783 RESID 4 (S): CB 63.735 63.735 63.019 0.716 RESID 4 (S): H 8.245 8.245 8.662 -0.417 RESID 5 (G): N 111.015 111.015 113.057 -2.042 RESID 5 (G): C 175.900 175.900 173.517 2.383 RESID 5 (G): CA 45.178 45.178 44.823 0.355 RESID 5 (G): H 8.282 8.282 8.435 -0.153 RESID 6 (V): N 119.582 119.582 123.074 -3.492 RESID 6 (V): HA 4.336 4.336 4.032 0.304 RESID 6 (V): CA 61.360 61.360 62.768 -1.408 RESID 6 (V): CB 33.324 33.324 31.790 1.534 RESID 6 (V): H 7.829 7.829 7.672 0.157 RESID 7 (T): N 118.152 118.152 121.102 -2.950 RESID 7 (T): HA 4.319 4.319 4.247 0.072 RESID 7 (T): CA 61.162 61.162 61.061 0.101 RESID 7 (T): CB 71.098 71.098 70.707 0.391 RESID 7 (T): H 8.366 8.366 8.234 0.132 RESID 8 (A): N 124.443 124.443 127.960 -3.517 RESID 8 (A): HA 4.013 4.013 4.105 -0.092 RESID 8 (A): CA 55.321 55.321 54.655 0.666 RESID 8 (A): CB 17.954 17.954 18.844 -0.890 RESID 8 (A): H 8.796 8.796 8.833 -0.037 RESID 9 (E): N 118.606 118.606 118.793 -0.187 RESID 9 (E): HA 3.922 3.922 3.916 0.006 RESID 9 (E): C 169.300 169.300 179.323 -10.023 RESID 9 (E): CA 60.093 60.093 59.478 0.615 RESID 9 (E): CB 28.933 28.933 29.303 -0.370 RESID 9 (E): H 8.646 8.646 7.856 0.790 RESID 10 (Q): N 121.225 121.225 117.538 3.687 RESID 10 (Q): HA 3.693 3.693 4.394 -0.701 RESID 10 (Q): C 177.800 177.800 178.670 -0.870 RESID 10 (Q): CA 58.328 58.328 58.621 -0.293 RESID 10 (Q): CB 28.672 28.672 28.219 0.453 RESID 10 (Q): H 7.685 7.685 7.848 -0.163 RESID 11 (M): N 118.608 118.608 118.536 0.072 RESID 11 (M): HA 4.312 4.312 4.376 -0.064 RESID 11 (M): C 178.800 178.800 177.732 1.068 RESID 11 (M): CA 57.764 57.764 57.830 -0.066 RESID 11 (M): CB 30.911 30.911 31.768 -0.857 RESID 11 (M): H 8.346 8.346 8.038 0.308 RESID 12 (Q): N 118.886 118.886 118.459 0.427 RESID 12 (Q): HA 4.054 4.054 4.386 -0.332 RESID 12 (Q): C 178.500 178.500 177.713 0.787 RESID 12 (Q): CA 58.776 58.776 57.642 1.135 RESID 12 (Q): CB 28.168 28.168 30.224 -2.056 RESID 12 (Q): H 7.737 7.737 7.973 -0.236 RESID 13 (E): N 121.503 121.503 120.817 0.686 RESID 13 (E): HA 4.057 4.057 4.300 -0.243 RESID 13 (E): C 170.100 170.100 178.132 -8.032 RESID 13 (E): CA 59.477 59.477 57.794 1.683 RESID 13 (E): CB 29.118 29.118 29.590 -0.472 RESID 13 (E): H 7.614 7.614 8.596 -0.982 RESID 14 (F): N 119.656 119.656 121.745 -2.089 RESID 14 (F): HA 5.120 5.120 4.510 0.610 RESID 14 (F): C 178.400 178.400 177.436 0.964 RESID 14 (F): CA 57.878 57.878 60.908 -3.030 RESID 14 (F): CB 37.830 37.830 39.386 -1.556 RESID 14 (F): H 8.661 8.661 8.219 0.442 RESID 15 (K): N 121.752 121.752 117.677 4.075 RESID 15 (K): HA 4.030 4.030 3.807 0.223 RESID 15 (K): C 177.600 177.600 177.294 0.306 RESID 15 (K): CA 59.095 59.095 58.252 0.843 RESID 15 (K): CB 32.008 32.008 32.073 -0.065 RESID 15 (K): H 8.620 8.620 8.113 0.507 RESID 16 (Q): N 117.648 117.648 118.825 -1.177 RESID 16 (Q): HA 4.132 4.132 4.076 0.056 RESID 16 (Q): C 169.500 169.500 178.059 -8.559 RESID 16 (Q): CA 59.172 59.172 58.808 0.364 RESID 16 (Q): CB 28.548 28.548 29.557 -1.009 RESID 16 (Q): H 7.994 7.994 7.740 0.254 RESID 17 (S): N 115.990 115.990 116.616 -0.626 RESID 17 (S): HA 4.353 4.353 4.341 0.012 RESID 17 (S): C 175.100 175.100 177.101 -2.001 RESID 17 (S): CA 61.404 61.404 61.772 -0.368 RESID 17 (S): CB 62.851 62.851 63.465 -0.614 RESID 17 (S): H 8.238 8.238 8.815 -0.577 RESID 18 (F): N 124.236 124.236 120.811 3.425 RESID 18 (F): HA 3.626 3.626 4.611 -0.985 RESID 18 (F): C 177.400 177.400 176.664 0.736 RESID 18 (F): CA 62.408 62.408 60.022 2.386 RESID 18 (F): CB 40.164 40.164 39.255 0.909 RESID 18 (F): H 8.605 8.605 8.249 0.356 RESID 19 (D): N 116.393 116.393 120.138 -3.745 RESID 19 (D): HA 4.297 4.297 3.793 0.504 RESID 19 (D): C 178.900 178.900 176.729 2.171 RESID 19 (D): CA 57.151 57.151 54.781 2.370 RESID 19 (D): CB 40.100 40.100 40.636 -0.536 RESID 19 (D): H 8.539 8.539 7.516 1.023 RESID 20 (A): N 121.291 121.291 120.070 1.221 RESID 20 (A): HA 3.865 3.865 4.035 -0.170 RESID 20 (A): C 169.300 169.300 178.188 -8.888 RESID 20 (A): CA 54.443 54.443 53.833 0.610 RESID 20 (A): CB 17.830 17.830 18.628 -0.798 RESID 20 (A): H 7.600 7.600 7.704 -0.104 RESID 21 (F): N 114.007 114.007 116.696 -2.689 RESID 21 (F): HA 4.287 4.287 4.462 -0.175 RESID 21 (F): C 175.000 175.000 176.432 -1.432 RESID 21 (F): CA 59.469 59.469 60.377 -0.908 RESID 21 (F): CB 39.508 39.508 40.513 -1.005 RESID 21 (F): H 7.308 7.308 7.411 -0.103 RESID 22 (D): N 122.514 122.514 120.702 1.812 RESID 22 (D): HA 4.402 4.402 4.867 -0.465 RESID 22 (D): C 177.500 177.500 176.043 1.457 RESID 22 (D): CA 52.146 52.146 53.704 -1.558 RESID 22 (D): CB 38.170 38.170 40.195 -2.025 RESID 22 (D): H 7.356 7.356 8.728 -1.372 RESID 23 (G): N 111.760 111.760 109.264 2.496 RESID 23 (G): C 174.300 174.300 173.705 0.595 RESID 23 (G): CA 47.327 47.327 45.152 2.175 RESID 23 (G): H 7.578 7.578 7.772 -0.194 RESID 24 (N): N 113.459 113.459 118.636 -5.177 RESID 24 (N): HA 4.578 4.578 4.636 -0.058 RESID 24 (N): C 175.100 175.100 173.856 1.244 RESID 24 (N): CA 50.900 50.900 51.959 -1.059 RESID 24 (N): CB 36.737 36.737 38.418 -1.681 RESID 24 (N): H 7.506 7.506 7.838 -0.332 RESID 25 (H): N 115.226 115.226 114.217 1.009 RESID 25 (H): HA 4.194 4.194 4.412 -0.218 RESID 25 (H): C 174.100 174.100 174.166 -0.066 RESID 25 (H): CA 56.193 56.193 56.126 0.067 RESID 25 (H): CB 26.312 26.312 28.884 -2.572 RESID 25 (H): H 7.567 7.567 8.094 -0.527 RESID 26 (D): N 118.449 118.449 121.351 -2.902 RESID 26 (D): HA 4.650 4.650 4.637 0.013 RESID 26 (D): CA 53.145 53.145 54.427 -1.282 RESID 26 (D): CB 40.831 40.831 39.219 1.611 RESID 26 (D): H 8.209 8.209 8.668 -0.459 RESID 27 (G): N 113.412 113.412 105.713 7.699 RESID 27 (G): C 172.600 172.600 172.510 0.090 RESID 27 (G): CA 45.746 45.746 44.608 1.138 RESID 27 (G): H 10.418 10.418 8.583 1.835 RESID 28 (I): N 117.354 117.354 112.717 4.637 RESID 28 (I): HA 4.773 4.773 4.136 0.637 RESID 28 (I): C 175.500 175.500 172.955 2.545 RESID 28 (I): CA 58.674 58.674 59.127 -0.453 RESID 28 (I): CB 42.992 42.992 40.348 2.644 RESID 28 (I): H 7.656 7.656 7.316 0.340 RESID 29 (L): N 126.371 126.371 120.818 5.553 RESID 29 (L): HA 5.405 5.405 5.373 0.032 RESID 29 (L): C 176.000 176.000 174.872 1.128 RESID 29 (L): CA 52.435 52.435 53.058 -0.623 RESID 29 (L): CB 41.776 41.776 47.344 -5.568 RESID 29 (L): H 8.920 8.920 8.299 0.621 RESID 30 (D): N 125.973 125.973 122.167 3.806 RESID 30 (D): HA 4.658 4.658 4.841 -0.183 RESID 30 (D): C 174.700 174.700 176.753 -2.053 RESID 30 (D): CA 52.633 52.633 53.277 -0.644 RESID 30 (D): CB 40.606 40.606 43.700 -3.094 RESID 30 (D): H 9.230 9.230 8.634 0.596 RESID 31 (K): N 116.128 116.128 124.314 -8.186 RESID 31 (K): HA 3.583 3.583 4.241 -0.658 RESID 31 (K): C 170.100 170.100 178.862 -8.762 RESID 31 (K): CA 60.769 60.769 59.452 1.317 RESID 31 (K): CB 33.070 33.070 32.538 0.532 RESID 31 (K): H 8.140 8.140 8.694 -0.554 RESID 32 (L): N 120.781 120.781 118.232 2.549 RESID 32 (L): HA 4.126 4.126 4.011 0.115 RESID 32 (L): C 177.500 177.500 179.195 -1.695 RESID 32 (L): CA 57.668 57.668 58.003 -0.335 RESID 32 (L): CB 41.405 41.405 41.920 -0.515 RESID 32 (L): H 8.005 8.005 9.166 -1.161 RESID 33 (E): N 124.356 124.356 118.036 6.320 RESID 33 (E): HA 4.113 4.113 4.269 -0.156 RESID 33 (E): CA 59.037 59.037 58.010 1.027 RESID 33 (E): CB 31.189 31.189 29.339 1.850 RESID 33 (E): H 8.790 8.790 7.985 0.805 RESID 34 (F): N 118.327 118.327 122.528 -4.201 RESID 34 (F): HA 4.300 4.300 4.338 -0.038 RESID 34 (F): C 176.500 176.500 177.055 -0.555 RESID 34 (F): CA 59.766 59.766 59.704 0.062 RESID 34 (F): CB 36.975 36.975 39.148 -2.173 RESID 34 (F): H 9.487 9.487 8.933 0.554 RESID 35 (R): N 121.806 121.806 119.889 1.917 RESID 35 (R): HA 3.118 3.118 3.840 -0.722 RESID 35 (R): C 178.700 178.700 178.300 0.400 RESID 35 (R): CA 59.739 59.739 60.769 -1.030 RESID 35 (R): CB 29.600 29.600 30.152 -0.552 RESID 35 (R): H 7.099 7.099 8.501 -1.402 RESID 36 (S): N 115.789 115.789 116.239 -0.450 RESID 36 (S): HA 3.957 3.957 4.293 -0.336 RESID 36 (S): CA 61.673 61.673 61.186 0.487 RESID 36 (S): CB 62.650 62.650 62.999 -0.349 RESID 36 (S): H 7.690 7.690 7.543 0.147 RESID 37 (C): N 123.683 123.683 121.681 2.002 RESID 37 (C): HA 2.067 2.067 3.495 -1.428 RESID 37 (C): CA 61.148 61.148 63.336 -2.188 RESID 37 (C): CB 26.027 26.027 26.764 -0.737 RESID 37 (C): H 7.528 7.528 8.500 -0.972 RESID 38 (L): N 117.642 117.642 119.626 -1.984 RESID 38 (L): HA 3.701 3.701 3.863 -0.162 RESID 38 (L): C 170.300 170.300 178.226 -7.926 RESID 38 (L): CA 58.198 58.198 57.649 0.549 RESID 38 (L): CB 41.143 41.143 40.937 0.206 RESID 38 (L): H 7.901 7.901 8.068 -0.167 RESID 39 (S): N 115.268 115.268 115.199 0.069 RESID 39 (S): HA 4.118 4.118 4.654 -0.536 RESID 39 (S): C 178.300 178.300 176.653 1.647 RESID 39 (S): CA 61.488 61.488 61.193 0.295 RESID 39 (S): CB 62.551 62.551 63.430 -0.879 RESID 39 (S): H 8.344 8.344 8.092 0.252 RESID 40 (S): N 119.842 119.842 117.979 1.863 RESID 40 (S): HA 4.253 4.253 4.297 -0.044 RESID 40 (S): C 175.800 175.800 176.053 -0.253 RESID 40 (S): CA 61.687 61.687 60.612 1.075 RESID 40 (S): CB 63.050 63.050 63.333 -0.283 RESID 40 (S): H 7.900 7.900 7.964 -0.064 RESID 41 (M): N 117.799 117.799 120.210 -2.411 RESID 41 (M): HA 4.427 4.427 4.434 -0.007 RESID 41 (M): C 176.200 176.200 176.283 -0.083 RESID 41 (M): CA 56.154 56.154 56.522 -0.368 RESID 41 (M): CB 34.320 34.320 33.361 0.959 RESID 41 (M): H 7.364 7.364 8.098 -0.734 RESID 42 (G): N 107.942 107.942 107.204 0.738 RESID 42 (G): C 175.100 175.100 174.798 0.302 RESID 42 (G): CA 46.107 46.107 45.378 0.729 RESID 42 (G): H 7.741 7.741 7.564 0.177 RESID 43 (L): N 118.548 118.548 120.964 -2.416 RESID 43 (L): HA 4.192 4.192 4.495 -0.303 RESID 43 (L): C 176.200 176.200 177.230 -1.030 RESID 43 (L): CA 55.772 55.772 56.718 -0.945 RESID 43 (L): CB 43.192 43.192 42.931 0.261 RESID 43 (L): H 7.721 7.721 8.113 -0.392 RESID 44 (I): N 112.479 112.479 114.881 -2.402 RESID 44 (I): HA 4.327 4.327 4.422 -0.095 RESID 44 (I): C 174.200 174.200 174.285 -0.085 RESID 44 (I): CA 58.969 58.969 59.892 -0.922 RESID 44 (I): CB 41.218 41.218 40.050 1.169 RESID 44 (I): H 7.024 7.024 7.744 -0.720 RESID 45 (D): N 123.389 123.389 126.258 -2.869 RESID 45 (D): HA 4.513 4.513 4.746 -0.233 RESID 45 (D): C 176.000 176.000 175.741 0.259 RESID 45 (D): CA 54.284 54.284 53.578 0.706 RESID 45 (D): CB 41.201 41.201 42.496 -1.295 RESID 45 (D): H 8.424 8.424 8.709 -0.285 RESID 46 (I): N 121.098 121.098 121.752 -0.654 RESID 46 (I): HA 3.875 3.875 4.168 -0.293 RESID 46 (I): C 175.500 175.500 175.427 0.073 RESID 46 (I): CA 61.644 61.644 60.970 0.674 RESID 46 (I): CB 38.912 38.912 36.887 2.025 RESID 46 (I): H 7.972 7.972 8.573 -0.601 RESID 47 (D): N 123.479 123.479 120.747 2.732 RESID 47 (D): HA 4.530 4.530 4.594 -0.064 RESID 47 (D): C 176.000 176.000 176.285 -0.285 RESID 47 (D): CA 53.801 53.801 56.436 -2.635 RESID 47 (D): CB 41.216 41.216 41.909 -0.693 RESID 47 (D): H 8.138 8.138 7.732 0.406 RESID 48 (F): N 122.260 122.260 120.295 1.965 RESID 48 (F): HA 4.534 4.534 4.725 -0.191 RESID 48 (F): C 176.400 176.400 175.726 0.674 RESID 48 (F): CA 58.067 58.067 57.493 0.574 RESID 48 (F): CB 39.188 39.188 39.638 -0.450 RESID 48 (F): H 8.174 8.174 9.117 -0.943 RESID 49 (T): N 115.040 115.040 121.317 -6.277 RESID 49 (T): HA 4.188 4.188 4.086 0.102 RESID 49 (T): C 175.500 175.500 175.172 0.328 RESID 49 (T): CA 62.578 62.578 64.240 -1.662 RESID 49 (T): CB 69.866 69.866 68.269 1.597 RESID 49 (T): H 8.251 8.251 8.862 -0.611 RESID 50 (G): N 111.084 111.084 115.858 -4.774 RESID 50 (G): CA 45.502 45.502 45.248 0.253 RESID 50 (G): H 7.848 7.848 9.730 -1.882 RESID 51 (G): N 109.185 109.185 110.085 -0.900 RESID 51 (G): CA 45.027 45.027 46.717 -1.690 RESID 51 (G): H 8.053 8.053 8.556 -0.503 RESID 52 (E): N 121.293 121.293 120.041 1.252 RESID 52 (E): HA 4.180 4.180 4.066 0.114 RESID 52 (E): C 176.300 176.300 177.297 -0.997 RESID 52 (E): CA 56.886 56.886 59.045 -2.159 RESID 52 (E): CB 30.180 30.180 29.381 0.799 RESID 52 (E): H 8.283 8.283 8.572 -0.289 RESID 53 (D): N 123.950 123.950 114.091 9.859 RESID 53 (D): HA 4.619 4.619 4.648 -0.029 RESID 53 (D): C 176.200 176.200 176.793 -0.593 RESID 53 (D): CA 54.205 54.205 54.944 -0.739 RESID 53 (D): CB 41.734 41.734 41.200 0.534 RESID 53 (D): H 8.653 8.653 8.150 0.503 RESID 54 (A): N 125.053 125.053 123.866 1.187 RESID 54 (A): HA 4.090 4.090 4.214 -0.124 RESID 54 (A): C 170.500 170.500 179.454 -8.954 RESID 54 (A): CA 55.025 55.025 55.312 -0.287 RESID 54 (A): CB 18.681 18.681 18.634 0.047 RESID 54 (A): H 8.274 8.274 7.809 0.465 RESID 55 (Q): N 119.004 119.004 117.705 1.299 RESID 55 (Q): HA 4.059 4.059 4.046 0.013 RESID 55 (Q): C 178.700 178.700 178.445 0.255 RESID 55 (Q): CA 58.824 58.824 58.689 0.135 RESID 55 (Q): CB 28.216 28.216 28.760 -0.544 RESID 55 (Q): H 8.223 8.223 8.379 -0.156 RESID 56 (Y): N 120.546 120.546 120.898 -0.352 RESID 56 (Y): HA 4.151 4.151 4.169 -0.018 RESID 56 (Y): C 176.600 176.600 177.361 -0.761 RESID 56 (Y): CA 60.802 60.802 58.971 1.831 RESID 56 (Y): CB 37.560 37.560 37.951 -0.391 RESID 56 (Y): H 8.210 8.210 7.931 0.279 RESID 57 (D): N 119.988 119.988 119.867 0.121 RESID 57 (D): HA 3.835 3.835 4.227 -0.392 RESID 57 (D): C 178.100 178.100 177.957 0.143 RESID 57 (D): CA 58.013 58.013 57.807 0.206 RESID 57 (D): CB 40.070 40.070 40.667 -0.597 RESID 57 (D): H 8.399 8.399 8.431 -0.032 RESID 58 (A): N 120.051 120.051 121.238 -1.187 RESID 58 (A): HA 4.055 4.055 4.209 -0.154 RESID 58 (A): C 170.300 170.300 179.278 -8.978 RESID 58 (A): CA 55.069 55.069 54.957 0.112 RESID 58 (A): CB 17.960 17.960 18.543 -0.583 RESID 58 (A): H 7.311 7.311 8.009 -0.698 RESID 59 (I): N 120.713 120.713 117.556 3.157 RESID 59 (I): HA 3.673 3.673 3.970 -0.297 RESID 59 (I): C 177.900 177.900 177.526 0.374 RESID 59 (I): CA 65.433 65.433 64.048 1.385 RESID 59 (I): CB 38.891 38.891 38.457 0.434 RESID 59 (I): H 7.491 7.491 7.734 -0.242 RESID 60 (Y): N 120.054 120.054 122.391 -2.337 RESID 60 (Y): HA 3.616 3.616 4.154 -0.538 RESID 60 (Y): C 178.300 178.300 177.506 0.794 RESID 60 (Y): CA 62.789 62.789 61.657 1.132 RESID 60 (Y): CB 37.908 37.908 38.391 -0.483 RESID 60 (Y): H 8.579 8.579 8.976 -0.397 RESID 61 (N): N 118.196 118.196 114.759 3.437 RESID 61 (N): HA 4.069 4.069 4.291 -0.222 RESID 61 (N): C 177.400 177.400 175.980 1.420 RESID 61 (N): CA 56.137 56.137 56.571 -0.434 RESID 61 (N): CB 37.892 37.892 38.481 -0.589 RESID 61 (N): H 8.423 8.423 8.564 -0.141 RESID 62 (N): N 119.601 119.601 117.220 2.381 RESID 62 (N): HA 4.386 4.386 4.673 -0.287 RESID 62 (N): CA 55.792 55.792 55.065 0.727 RESID 62 (N): CB 38.785 38.785 39.399 -0.614 RESID 62 (N): H 7.842 7.842 7.666 0.176 RESID 63 (V): N 119.736 119.736 120.196 -0.460 RESID 63 (V): HA 3.578 3.578 3.834 -0.256 RESID 63 (V): CA 65.435 65.435 64.782 0.653 RESID 63 (V): CB 31.940 31.940 32.240 -0.300 RESID 63 (V): H 8.236 8.236 8.007 0.229 RESID 64 (T): N 106.873 106.873 109.293 -2.420 RESID 64 (T): HA 3.741 3.741 4.367 -0.626 RESID 64 (T): C 176.700 176.700 174.462 2.238 RESID 64 (T): CA 63.553 63.553 61.818 1.735 RESID 64 (T): CB 69.964 69.964 69.562 0.402 RESID 64 (T): H 7.489 7.489 7.731 -0.242 RESID 65 (K): N 117.048 117.048 124.760 -7.712 RESID 65 (K): HA 3.834 3.834 4.508 -0.674 RESID 65 (K): C 176.900 176.900 176.795 0.105 RESID 65 (K): CA 57.080 57.080 56.814 0.266 RESID 65 (K): CB 30.114 30.114 34.061 -3.947 RESID 65 (K): H 7.486 7.486 9.437 -1.951 RESID 66 (G): N 105.864 105.864 106.262 -0.398 RESID 66 (G): C 175.300 175.300 173.601 1.699 RESID 66 (G): CA 45.113 45.113 45.343 -0.230 RESID 66 (G): H 7.916 7.916 8.513 -0.597 RESID 67 (E): N 120.432 120.432 119.283 1.149 RESID 67 (E): HA 4.199 4.199 4.395 -0.196 RESID 67 (E): C 175.900 175.900 175.044 0.856 RESID 67 (E): CA 56.148 56.148 54.466 1.682 RESID 67 (E): CB 30.096 30.096 31.099 -1.003 RESID 67 (E): H 7.497 7.497 7.660 -0.163 RESID 68 (N): N 119.053 119.053 118.679 0.374 RESID 68 (N): HA 4.684 4.684 4.928 -0.244 RESID 68 (N): C 174.600 174.600 175.449 -0.849 RESID 68 (N): CA 53.020 53.020 52.103 0.917 RESID 68 (N): CB 37.355 37.355 38.839 -1.484 RESID 68 (N): H 8.575 8.575 8.304 0.271 RESID 69 (G): N 110.097 110.097 115.517 -5.420 RESID 69 (G): C 171.800 171.800 172.583 -0.783 RESID 69 (G): CA 43.903 43.903 45.162 -1.259 RESID 69 (G): H 7.195 7.195 8.713 -1.518 RESID 70 (V): N 121.816 121.816 117.773 4.043 RESID 70 (V): HA 3.542 3.542 4.554 -1.012 RESID 70 (V): C 175.200 175.200 173.266 1.934 RESID 70 (V): CA 62.807 62.807 59.747 3.060 RESID 70 (V): CB 32.625 32.625 34.285 -1.660 RESID 70 (V): H 9.166 9.166 8.201 0.965 RESID 71 (S): N 124.469 124.469 118.689 5.780 RESID 71 (S): HA 4.719 4.719 4.669 0.050 RESID 71 (S): C 174.700 174.700 175.468 -0.768 RESID 71 (S): CA 56.645 56.645 56.323 0.322 RESID 71 (S): CB 65.072 65.072 65.654 -0.583 RESID 71 (S): H 8.748 8.748 8.164 0.584 RESID 72 (F): N 123.011 123.011 119.621 3.390 RESID 72 (F): HA 3.637 3.637 4.229 -0.592 RESID 72 (F): C 176.800 176.800 177.736 -0.936 RESID 72 (F): CA 61.722 61.722 62.415 -0.693 RESID 72 (F): CB 38.009 38.009 38.736 -0.727 RESID 72 (F): H 9.167 9.167 8.819 0.348 RESID 73 (D): N 116.787 116.787 117.947 -1.160 RESID 73 (D): HA 3.941 3.941 4.566 -0.625 RESID 73 (D): C 178.900 178.900 178.459 0.441 RESID 73 (D): CA 57.564 57.564 57.136 0.428 RESID 73 (D): CB 40.400 40.400 41.248 -0.848 RESID 73 (D): H 8.256 8.256 7.872 0.384 RESID 74 (N): N 119.445 119.445 118.471 0.974 RESID 74 (N): HA 4.452 4.452 4.482 -0.030 RESID 74 (N): C 177.600 177.600 177.899 -0.299 RESID 74 (N): CA 55.282 55.282 55.928 -0.646 RESID 74 (N): CB 37.071 37.071 38.950 -1.879 RESID 74 (N): H 7.566 7.566 8.078 -0.512 RESID 75 (Y): N 125.730 125.730 122.032 3.698 RESID 75 (Y): HA 3.835 3.835 4.104 -0.269 RESID 75 (Y): C 176.200 176.200 176.847 -0.647 RESID 75 (Y): CA 62.040 62.040 61.837 0.203 RESID 75 (Y): CB 38.956 38.956 38.551 0.405 RESID 75 (Y): H 8.566 8.566 8.303 0.263 RESID 76 (V): N 119.563 119.563 118.404 1.159 RESID 76 (V): HA 2.514 2.514 3.464 -0.950 RESID 76 (V): C 177.100 177.100 178.358 -1.258 RESID 76 (V): CA 66.698 66.698 66.289 0.409 RESID 76 (V): CB 31.477 31.477 30.796 0.681 RESID 76 (V): H 8.183 8.183 7.958 0.225 RESID 77 (Q): N 116.604 116.604 118.580 -1.976 RESID 77 (Q): HA 3.666 3.666 3.981 -0.315 RESID 77 (Q): C 177.700 177.700 177.844 -0.144 RESID 77 (Q): CA 58.942 58.942 58.728 0.214 RESID 77 (Q): CB 28.026 28.026 28.276 -0.250 RESID 77 (Q): H 7.252 7.252 8.663 -1.411 RESID 78 (Y): N 119.637 119.637 121.017 -1.380 RESID 78 (Y): HA 4.089 4.089 4.138 -0.049 RESID 78 (Y): C 177.300 177.300 177.498 -0.198 RESID 78 (Y): CA 61.104 61.104 61.503 -0.399 RESID 78 (Y): CB 38.676 38.676 38.244 0.432 RESID 78 (Y): H 7.546 7.546 7.719 -0.173 RESID 79 (M): N 117.108 117.108 117.283 -0.175 RESID 79 (M): HA 3.733 3.733 3.781 -0.048 RESID 79 (M): C 169.500 169.500 177.878 -8.378 RESID 79 (M): CA 55.881 55.881 58.840 -2.959 RESID 79 (M): CB 31.061 31.061 32.642 -1.581 RESID 79 (M): H 8.167 8.167 8.194 -0.027 RESID 80 (K): N 120.568 120.568 121.694 -1.126 RESID 80 (K): HA 3.958 3.958 4.035 -0.077 RESID 80 (K): C 178.100 178.100 178.435 -0.335 RESID 80 (K): CA 58.844 58.844 59.089 -0.245 RESID 80 (K): CB 32.027 32.027 31.625 0.402 RESID 80 (K): H 8.287 8.287 8.572 -0.285 RESID 81 (E): N 119.434 119.434 119.473 -0.039 RESID 81 (E): HA 3.987 3.987 3.887 0.100 RESID 81 (E): C 178.400 178.400 178.743 -0.343 RESID 81 (E): CA 58.205 58.205 59.511 -1.306 RESID 81 (E): CB 29.297 29.297 29.539 -0.242 RESID 81 (E): H 7.466 7.466 8.210 -0.744 RESID 82 (K): N 119.075 119.075 116.949 2.126 RESID 82 (K): HA 3.944 3.944 4.006 -0.062 RESID 82 (K): CA 56.567 56.567 58.177 -1.610 RESID 82 (K): CB 31.055 31.055 32.084 -1.029 RESID 82 (K): H 7.665 7.665 7.400 0.265 RESID 83 (N): N 118.984 118.984 117.955 1.029 RESID 83 (N): HA 4.533 4.533 4.580 -0.047 RESID 83 (N): C 177.400 177.400 177.036 0.364 RESID 83 (N): CA 54.286 54.286 55.360 -1.074 RESID 83 (N): CB 39.094 39.094 38.645 0.449 RESID 83 (N): H 7.873 7.873 8.422 -0.549 RESID 84 (D): N 121.016 121.016 119.452 1.564 RESID 84 (D): HA 4.482 4.482 4.597 -0.115 RESID 84 (D): CA 54.956 54.956 56.131 -1.175 RESID 84 (D): CB 40.994 40.994 40.902 0.092 RESID 84 (D): H 7.934 7.934 7.864 0.070 RESID 85 (E): N 120.466 120.466 118.863 1.603 RESID 85 (E): HA 4.107 4.107 4.167 -0.060 RESID 85 (E): CA 56.722 56.722 57.401 -0.679 RESID 85 (E): CB 30.231 30.231 30.415 -0.184 RESID 85 (E): H 7.866 7.866 7.690 0.176 RESID 86 (N): N 120.117 120.117 118.792 1.325 RESID 86 (N): HA 4.752 4.752 5.011 -0.259 RESID 86 (N): CA 51.239 51.239 50.462 0.777 RESID 86 (N): CB 38.680 38.680 39.406 -0.726 RESID 86 (N): H 8.025 8.025 7.620 0.405 RESID 87 (P): HA 4.358 4.358 4.618 -0.260 RESID 87 (P): CA 62.726 62.726 62.504 0.222 RESID 87 (P): CB 31.865 31.865 32.613 -0.748 RESID 88 (S): N 117.728 117.728 116.358 1.370 RESID 88 (S): CA 56.104 56.104 56.485 -0.381 RESID 88 (S): CB 63.529 63.529 62.736 0.793 RESID 88 (S): H 8.127 8.127 9.183 -1.056 RESID 89 (P): HA 4.118 4.118 4.521 -0.403 RESID 89 (P): C 178.100 178.100 176.728 1.372 RESID 89 (P): CA 65.267 65.267 63.192 2.075 RESID 89 (P): CB 31.768 31.768 30.476 1.292 RESID 90 (E): N 118.598 118.598 119.638 -1.040 RESID 90 (E): HA 4.013 4.013 3.986 0.027 RESID 90 (E): C 178.500 178.500 178.441 0.059 RESID 90 (E): CA 59.204 59.204 59.551 -0.347 RESID 90 (E): CB 29.188 29.188 29.357 -0.169 RESID 90 (E): H 8.457 8.457 8.527 -0.070 RESID 91 (Q): N 120.629 120.629 118.691 1.938 RESID 91 (Q): HA 4.060 4.060 4.081 -0.021 RESID 91 (Q): C 178.200 178.200 178.050 0.150 RESID 91 (Q): CA 57.928 57.928 58.040 -0.112 RESID 91 (Q): CB 28.938 28.938 28.105 0.833 RESID 91 (Q): H 7.823 7.823 8.220 -0.397 RESID 92 (L): N 120.262 120.262 120.290 -0.028 RESID 92 (L): HA 3.701 3.701 4.449 -0.748 RESID 92 (L): C 177.700 177.700 177.200 0.500 RESID 92 (L): CA 57.184 57.184 57.270 -0.086 RESID 92 (L): CB 41.137 41.137 42.251 -1.113 RESID 92 (L): H 7.962 7.962 8.029 -0.067 RESID 93 (N): N 117.378 117.378 112.895 4.483 RESID 93 (N): HA 4.401 4.401 4.645 -0.244 RESID 93 (N): C 177.600 177.600 176.196 1.404 RESID 93 (N): CA 56.630 56.630 54.572 2.058 RESID 93 (N): CB 38.732 38.732 38.790 -0.058 RESID 93 (N): H 8.258 8.258 7.957 0.301 RESID 94 (E): N 120.196 120.196 120.236 -0.040 RESID 94 (E): HA 4.032 4.032 4.381 -0.349 RESID 94 (E): C 178.800 178.800 178.006 0.794 RESID 94 (E): CA 59.097 59.097 57.550 1.546 RESID 94 (E): CB 29.446 29.446 30.245 -0.799 RESID 94 (E): H 7.732 7.732 7.669 0.063 RESID 95 (I): N 120.690 120.690 121.811 -1.121 RESID 95 (I): HA 3.746 3.746 3.882 -0.136 RESID 95 (I): C 178.500 178.500 177.236 1.264 RESID 95 (I): CA 64.361 64.361 63.563 0.798 RESID 95 (I): CB 38.351 38.351 37.756 0.595 RESID 95 (I): H 7.655 7.655 8.081 -0.426 RESID 96 (F): N 119.593 119.593 120.583 -0.990 RESID 96 (F): HA 4.208 4.208 3.963 0.245 RESID 96 (F): C 177.500 177.500 176.684 0.816 RESID 96 (F): CA 58.841 58.841 60.362 -1.521 RESID 96 (F): CB 37.592 37.592 38.798 -1.206 RESID 96 (F): H 8.372 8.372 8.026 0.346 RESID 97 (S): N 113.979 113.979 113.910 0.069 RESID 97 (S): HA 4.131 4.131 4.179 -0.049 RESID 97 (S): C 175.900 175.900 176.590 -0.690 RESID 97 (S): CA 61.348 61.348 62.012 -0.664 RESID 97 (S): CB 63.133 63.133 62.874 0.259 RESID 97 (S): H 8.066 8.066 8.418 -0.352 RESID 98 (T): N 114.590 114.590 119.152 -4.562 RESID 98 (T): HA 4.218 4.218 4.085 0.133 RESID 98 (T): C 176.000 176.000 175.832 0.168 RESID 98 (T): CA 64.178 64.178 65.394 -1.216 RESID 98 (T): CB 69.359 69.359 68.901 0.458 RESID 98 (T): H 7.558 7.558 7.752 -0.194 RESID 99 (I): N 119.971 119.971 119.734 0.237 RESID 99 (I): HA 4.022 4.022 3.993 0.029 RESID 99 (I): C 176.200 176.200 176.787 -0.587 RESID 99 (I): CA 62.832 62.832 63.177 -0.345 RESID 99 (I): CB 38.723 38.723 38.332 0.391 RESID 99 (I): H 7.710 7.710 7.697 0.013 RESID 100 (A): N 124.270 124.270 121.361 2.909 RESID 100 (A): HA 4.118 4.118 3.951 0.167 RESID 100 (A): CA 52.661 52.661 53.185 -0.524 RESID 100 (A): CB 18.923 18.923 17.967 0.956 RESID 100 (A): H 8.022 8.022 7.954 0.068 RESID 101 (A): N 121.274 121.274 122.801 -1.527 RESID 101 (A): HA 4.109 4.109 3.946 0.163 RESID 101 (A): CA 53.408 53.408 54.416 -1.008 RESID 101 (A): CB 18.232 18.232 18.739 -0.507 RESID 101 (A): H 7.453 7.453 7.745 -0.292 RESID 102 (G): N 108.895 108.895 104.125 4.770 RESID 102 (G): C 174.400 174.400 173.015 1.385 RESID 102 (G): CA 45.494 45.494 44.879 0.615 RESID 102 (G): H 8.505 8.505 8.105 0.400 RESID 103 (K): N 120.273 120.273 121.509 -1.236 RESID 103 (K): HA 4.492 4.492 4.273 0.219 RESID 103 (K): C 176.400 176.400 177.017 -0.617 RESID 103 (K): CA 55.928 55.928 55.426 0.502 RESID 103 (K): CB 33.927 33.927 33.672 0.255 RESID 103 (K): H 7.840 7.840 7.341 0.499 RESID 104 (D): N 120.706 120.706 122.252 -1.546 RESID 104 (D): HA 4.499 4.499 4.553 -0.054 RESID 104 (D): C 175.300 175.300 175.825 -0.525 RESID 104 (D): CA 54.989 54.989 55.611 -0.622 RESID 104 (D): CB 41.292 41.292 41.242 0.050 RESID 104 (D): H 8.533 8.533 8.698 -0.165 RESID 105 (S): N 111.957 111.957 112.921 -0.964 RESID 105 (S): HA 4.798 4.798 4.941 -0.143 RESID 105 (S): C 174.400 174.400 172.281 2.119 RESID 105 (S): CA 57.085 57.085 57.572 -0.487 RESID 105 (S): CB 64.825 64.825 66.542 -1.717 RESID 105 (S): H 7.593 7.593 7.997 -0.405 RESID 106 (I): N 117.998 117.998 120.564 -2.566 RESID 106 (I): HA 4.881 4.881 4.641 0.240 RESID 106 (I): CA 58.828 58.828 60.255 -1.427 RESID 106 (I): CB 41.368 41.368 40.844 0.524 RESID 106 (I): H 8.603 8.603 8.523 0.080 RESID 107 (T): HA 4.861 4.861 4.808 0.053 RESID 107 (T): CA 59.889 59.889 59.240 0.649 RESID 107 (T): CB 72.297 72.297 71.738 0.559 RESID 108 (E): N 122.308 122.308 122.154 0.154 RESID 108 (E): HA 3.977 3.977 3.968 0.009 RESID 108 (E): CA 60.890 60.890 60.628 0.262 RESID 108 (E): CB 29.526 29.526 28.978 0.548 RESID 108 (E): H 9.466 9.466 9.023 0.443 RESID 109 (T): N 115.054 115.054 111.611 3.443 RESID 109 (T): HA 3.996 3.996 4.053 -0.057 RESID 109 (T): CA 66.447 66.447 66.218 0.229 RESID 109 (T): CB 68.440 68.440 67.976 0.464 RESID 109 (T): H 8.056 8.056 8.224 -0.168 RESID 110 (D): N 122.782 122.782 122.009 0.773 RESID 110 (D): HA 4.239 4.239 4.413 -0.174 RESID 110 (D): CA 57.660 57.660 56.780 0.880 RESID 110 (D): CB 41.009 41.009 41.125 -0.116 RESID 110 (D): H 7.724 7.724 7.829 -0.105 RESID 111 (M): N 118.815 118.815 116.838 1.977 RESID 111 (M): HA 3.697 3.697 4.349 -0.652 RESID 111 (M): CA 60.349 60.349 56.828 3.521 RESID 111 (M): CB 34.330 34.330 31.564 2.766 RESID 111 (M): H 7.838 7.838 7.593 0.245 RESID 112 (Q): N 119.936 119.936 119.231 0.705 RESID 112 (Q): HA 4.003 4.003 3.974 0.029 RESID 112 (Q): CA 58.941 58.941 58.614 0.327 RESID 112 (Q): CB 28.308 28.308 28.221 0.087 RESID 112 (Q): H 8.306 8.306 8.038 0.268 RESID 113 (K): N 122.060 122.060 117.657 4.403 RESID 113 (K): HA 3.978 3.978 4.347 -0.369 RESID 113 (K): CA 58.991 58.991 54.938 4.053 RESID 113 (K): CB 32.169 32.169 32.673 -0.504 RESID 113 (K): H 8.372 8.372 8.213 0.159 RESID 114 (A): N 119.673 119.673 122.781 -3.108 RESID 114 (A): HA 4.253 4.253 4.347 -0.094 RESID 114 (A): C 177.400 177.400 177.378 0.022 RESID 114 (A): CA 52.116 52.116 53.509 -1.393 RESID 114 (A): CB 19.202 19.202 17.658 1.544 RESID 114 (A): H 7.403 7.403 7.279 0.124 RESID 115 (G): N 131.200 131.200 107.479 23.721 RESID 115 (G): C 175.300 175.300 173.392 1.908 RESID 115 (G): CA 45.484 45.484 44.585 0.899 RESID 115 (G): H 7.735 7.735 7.968 -0.233 RESID 116 (M): N 118.811 118.811 118.563 0.248 RESID 116 (M): HA 4.225 4.225 4.419 -0.194 RESID 116 (M): C 175.600 175.600 176.219 -0.619 RESID 116 (M): CA 56.950 56.950 56.335 0.615 RESID 116 (M): CB 33.851 33.851 32.638 1.213 RESID 116 (M): H 7.489 7.489 7.651 -0.162 RESID 117 (S): N 118.393 118.393 115.045 3.348 RESID 117 (S): HA 4.374 4.374 4.728 -0.354 RESID 117 (S): C 174.800 174.800 175.904 -1.104 RESID 117 (S): CA 56.930 56.930 56.233 0.697 RESID 117 (S): CB 65.623 65.623 65.299 0.324 RESID 117 (S): H 8.537 8.537 8.452 0.085 RESID 118 (A): N 124.185 124.185 127.031 -2.846 RESID 118 (A): HA 3.946 3.946 3.918 0.028 RESID 118 (A): C 170.200 170.200 179.619 -9.419 RESID 118 (A): CA 55.627 55.627 55.232 0.395 RESID 118 (A): CB 17.964 17.964 18.355 -0.391 RESID 118 (A): H 8.824 8.824 8.997 -0.173 RESID 119 (E): N 117.484 117.484 117.076 0.408 RESID 119 (E): HA 3.954 3.954 4.246 -0.292 RESID 119 (E): C 169.700 169.700 178.805 -9.105 RESID 119 (E): CA 60.016 60.016 59.065 0.952 RESID 119 (E): CB 28.990 28.990 28.916 0.074 RESID 119 (E): H 8.747 8.747 8.796 -0.049 RESID 120 (Q): N 121.575 121.575 116.329 5.246 RESID 120 (Q): HA 3.932 3.932 4.428 -0.496 RESID 120 (Q): C 177.900 177.900 178.075 -0.175 RESID 120 (Q): CA 59.022 59.022 57.753 1.269 RESID 120 (Q): CB 28.870 28.870 29.204 -0.334 RESID 120 (Q): H 7.716 7.716 7.927 -0.211 RESID 121 (I): N 120.829 120.829 120.238 0.591 RESID 121 (I): HA 3.511 3.511 3.856 -0.345 RESID 121 (I): CA 65.948 65.948 62.920 3.028 RESID 121 (I): CB 38.026 38.026 36.484 1.542 RESID 121 (I): H 8.282 8.282 7.401 0.881 RESID 122 (E): N 119.183 119.183 120.229 -1.046 RESID 122 (E): HA 3.760 3.760 4.007 -0.247 RESID 122 (E): C 178.900 178.900 177.515 1.385 RESID 122 (E): CA 59.188 59.188 59.237 -0.049 RESID 122 (E): CB 28.963 28.963 29.083 -0.120 RESID 122 (E): H 8.192 8.192 8.566 -0.374 RESID 123 (Y): N 120.766 120.766 120.820 -0.054 RESID 123 (Y): HA 4.010 4.010 4.416 -0.406 RESID 123 (Y): C 177.700 177.700 177.286 0.414 RESID 123 (Y): CA 61.797 61.797 60.234 1.563 RESID 123 (Y): CB 37.919 37.919 40.102 -2.183 RESID 123 (Y): H 7.637 7.637 7.767 -0.130 RESID 124 (V): N 122.269 122.269 116.376 5.893 RESID 124 (V): HA 3.139 3.139 3.675 -0.536 RESID 124 (V): C 170.900 170.900 178.018 -7.118 RESID 124 (V): CA 67.172 67.172 64.366 2.806 RESID 124 (V): CB 31.308 31.308 30.958 0.350 RESID 124 (V): H 7.976 7.976 8.264 -0.288 RESID 125 (K): N 117.140 117.140 118.152 -1.012 RESID 125 (K): HA 3.189 3.189 4.366 -1.177 RESID 125 (K): CA 58.878 58.878 56.756 2.122 RESID 125 (K): CB 32.179 32.179 32.258 -0.079 RESID 125 (K): H 7.967 7.967 8.300 -0.333 RESID 126 (A): N 118.076 118.076 123.235 -5.159 RESID 126 (A): HA 4.174 4.174 4.068 0.106 RESID 126 (A): C 178.500 178.500 178.522 -0.022 RESID 126 (A): CA 52.910 52.910 54.439 -1.529 RESID 126 (A): CB 19.425 19.425 18.779 0.646 RESID 126 (A): H 7.386 7.386 8.002 -0.616 RESID 127 (N): N 114.608 114.608 113.503 1.105 RESID 127 (N): HA 4.647 4.647 4.811 -0.164 RESID 127 (N): C 173.900 173.900 175.339 -1.439 RESID 127 (N): CA 54.749 54.749 53.246 1.503 RESID 127 (N): CB 41.696 41.696 41.966 -0.270 RESID 127 (N): H 7.276 7.276 8.028 -0.752 RESID 128 (L): N 122.909 122.909 117.827 5.082 RESID 128 (L): HA 4.529 4.529 4.248 0.281 RESID 128 (L): CA 53.867 53.867 56.569 -2.702 RESID 128 (L): CB 41.539 41.539 39.485 2.054 RESID 128 (L): H 7.985 7.985 8.215 -0.230 RESID 129 (P): HA 4.448 4.448 4.421 0.027 RESID 129 (P): C 177.500 177.500 176.694 0.806 RESID 129 (P): CA 62.193 62.193 64.026 -1.833 RESID 129 (P): CB 32.142 32.142 30.244 1.898 RESID 130 (Q): N 122.257 122.257 122.828 -0.571 RESID 130 (Q): HA 4.110 4.110 3.983 0.127 RESID 130 (Q): CA 56.201 56.201 57.493 -1.292 RESID 130 (Q): CB 30.013 30.013 28.597 1.416 RESID 130 (Q): H 8.493 8.493 8.934 -0.441 RESID 131 (K): N 125.905 125.905 125.431 0.474 RESID 131 (K): HA 4.181 4.181 4.551 -0.370 RESID 131 (K): C 176.400 176.400 176.229 0.171 RESID 131 (K): CA 56.137 56.137 54.741 1.396 RESID 131 (K): CB 35.078 35.078 35.142 -0.064 RESID 131 (K): H 8.180 8.180 7.836 0.344 RESID 132 (G): N 123.073 123.073 106.937 16.136 RESID 132 (G): H 8.071 8.071 8.649 -0.578 RESID 133 (D): CA 54.013 54.013 52.329 1.684 RESID 133 (D): CB 40.622 40.622 39.161 1.461 RESID 134 (G): N 108.689 108.689 110.736 -2.047 RESID 134 (G): CA 45.194 45.194 44.609 0.585 RESID 134 (G): H 7.729 7.729 7.458 0.271 RESID 135 (Y): HA 4.723 4.723 4.642 0.081 RESID 135 (Y): C 175.300 175.300 173.493 1.807 RESID 135 (Y): CA 58.138 58.138 57.190 0.948 RESID 135 (Y): CB 40.943 40.943 42.909 -1.966 RESID 136 (D): N 122.768 122.768 120.053 2.715 RESID 136 (D): HA 4.547 4.547 4.785 -0.238 RESID 136 (D): C 175.100 175.100 175.542 -0.442 RESID 136 (D): CA 52.882 52.882 54.083 -1.201 RESID 136 (D): CB 41.308 41.308 42.053 -0.746 RESID 136 (D): H 8.737 8.737 8.731 0.006 RESID 137 (Y): N 124.052 124.052 126.851 -2.799 RESID 137 (Y): HA 4.218 4.218 4.281 -0.063 RESID 137 (Y): C 176.000 176.000 175.413 0.587 RESID 137 (Y): CA 58.786 58.786 61.058 -2.272 RESID 137 (Y): CB 38.481 38.481 38.896 -0.415 RESID 137 (Y): H 7.526 7.526 8.888 -1.362 RESID 138 (A): N 124.484 124.484 122.016 2.468 RESID 138 (A): HA 3.867 3.867 4.064 -0.197 RESID 138 (A): CA 54.520 54.520 53.991 0.529 RESID 138 (A): CB 18.142 18.142 17.892 0.250 RESID 138 (A): H 7.839 7.839 8.191 -0.352 RESID 139 (A): N 119.418 119.418 121.302 -1.884 RESID 139 (A): HA 4.070 4.070 4.119 -0.049 RESID 139 (A): CA 53.304 53.304 54.389 -1.085 RESID 139 (A): CB 18.856 18.856 18.259 0.597 RESID 139 (A): H 7.632 7.632 8.102 -0.470 RESID 140 (W): N 119.411 119.411 118.957 0.454 RESID 140 (W): HA 4.443 4.443 4.396 0.047 RESID 140 (W): C 169.900 169.900 177.208 -7.308 RESID 140 (W): CA 58.403 58.403 60.499 -2.096 RESID 140 (W): CB 30.053 30.053 29.752 0.301 RESID 140 (W): H 7.618 7.618 7.501 0.117 RESID 141 (V): N 119.003 119.003 117.232 1.771 RESID 141 (V): HA 3.788 3.788 3.516 0.272 RESID 141 (V): C 177.600 177.600 176.665 0.935 RESID 141 (V): CA 62.843 62.843 62.730 0.113 RESID 141 (V): CB 32.438 32.438 31.852 0.586 RESID 141 (V): H 7.715 7.715 7.345 0.370 RESID 142 (K): N 123.396 123.396 119.560 3.836 RESID 142 (K): HA 4.183 4.183 4.337 -0.154 RESID 142 (K): CA 56.610 56.610 56.055 0.555 RESID 142 (K): CB 32.952 32.952 32.478 0.474 RESID 142 (K): H 7.655 7.655 7.778 -0.123 RESID 143 (T): N 114.838 114.838 111.814 3.024 RESID 143 (T): HA 4.262 4.262 3.829 0.433 RESID 143 (T): CA 61.601 61.601 63.411 -1.810 RESID 143 (T): CB 69.843 69.843 68.095 1.748 RESID 143 (T): H 7.904 7.904 7.386 0.518 N HA C CA CB H RESID 3 (S): 2.015 ----- 1.160 -2.895 -1.381 -0.391 RESID 4 (S): 0.607 0.165 -0.279 -1.783 0.716 -0.417 RESID 5 (G): -2.042 ----- 2.383 0.355 ----- -0.153 RESID 6 (V): -3.492 0.304 ----- -1.408 1.534 0.157 RESID 7 (T): -2.950 0.072 ----- 0.101 0.391 0.132 RESID 8 (A): -3.517 -0.092 ----- 0.666 -0.890 -0.037 RESID 9 (E): -0.187 0.006 -10.023 0.615 -0.370 0.790 RESID 10 (Q): 3.687 -0.701 -0.870 -0.293 0.453 -0.163 RESID 11 (M): 0.072 -0.064 1.068 -0.066 -0.857 0.308 RESID 12 (Q): 0.427 -0.332 0.787 1.135 -2.056 -0.236 RESID 13 (E): 0.686 -0.243 -8.032 1.683 -0.472 -0.982 RESID 14 (F): -2.089 0.610 0.964 -3.030 -1.556 0.442 RESID 15 (K): 4.075 0.223 0.306 0.843 -0.065 0.507 RESID 16 (Q): -1.177 0.056 -8.559 0.364 -1.009 0.254 RESID 17 (S): -0.626 0.012 -2.001 -0.368 -0.614 -0.577 RESID 18 (F): 3.425 -0.985 0.736 2.386 0.909 0.356 RESID 19 (D): -3.745 0.504 2.171 2.370 -0.536 1.023 RESID 20 (A): 1.221 -0.170 -8.888 0.610 -0.798 -0.104 RESID 21 (F): -2.689 -0.175 -1.432 -0.908 -1.005 -0.103 RESID 22 (D): 1.812 -0.465 1.457 -1.558 -2.025 -1.372 RESID 23 (G): 2.496 ----- 0.595 2.175 ----- -0.194 RESID 24 (N): -5.177 -0.058 1.244 -1.059 -1.681 -0.332 RESID 25 (H): 1.009 -0.218 -0.066 0.067 -2.572 -0.527 RESID 26 (D): -2.902 0.013 ----- -1.282 1.611 -0.459 RESID 27 (G): 7.699 ----- 0.090 1.138 ----- 1.835 RESID 28 (I): 4.637 0.637 2.545 -0.453 2.644 0.340 RESID 29 (L): 5.553 0.032 1.128 -0.623 -5.568 0.621 RESID 30 (D): 3.806 -0.183 -2.053 -0.644 -3.094 0.596 RESID 31 (K): -8.186 -0.658 -8.762 1.317 0.532 -0.554 RESID 32 (L): 2.549 0.115 -1.695 -0.335 -0.515 -1.161 RESID 33 (E): 6.320 -0.156 ----- 1.027 1.850 0.805 RESID 34 (F): -4.201 -0.038 -0.555 0.062 -2.173 0.554 RESID 35 (R): 1.917 -0.722 0.400 -1.030 -0.552 -1.402 RESID 36 (S): -0.450 -0.336 ----- 0.487 -0.349 0.147 RESID 37 (C): 2.002 -1.428 ----- -2.188 -0.737 -0.972 RESID 38 (L): -1.984 -0.162 -7.926 0.549 0.206 -0.167 RESID 39 (S): 0.069 -0.536 1.647 0.295 -0.879 0.252 RESID 40 (S): 1.863 -0.044 -0.253 1.075 -0.283 -0.064 RESID 41 (M): -2.411 -0.007 -0.083 -0.368 0.959 -0.734 RESID 42 (G): 0.738 ----- 0.302 0.729 ----- 0.177 RESID 43 (L): -2.416 -0.303 -1.030 -0.945 0.261 -0.392 RESID 44 (I): -2.402 -0.095 -0.085 -0.922 1.169 -0.720 RESID 45 (D): -2.869 -0.233 0.259 0.706 -1.295 -0.285 RESID 46 (I): -0.654 -0.293 0.073 0.674 2.025 -0.601 RESID 47 (D): 2.732 -0.064 -0.285 -2.635 -0.693 0.406 RESID 48 (F): 1.965 -0.191 0.674 0.574 -0.450 -0.943 RESID 49 (T): -6.277 0.102 0.328 -1.662 1.597 -0.611 RESID 50 (G): -4.774 ----- ----- 0.253 ----- -1.882 RESID 51 (G): -0.900 ----- ----- -1.690 ----- -0.503 RESID 52 (E): 1.252 0.114 -0.997 -2.159 0.799 -0.289 RESID 53 (D): 9.859 -0.029 -0.593 -0.739 0.534 0.503 RESID 54 (A): 1.187 -0.124 -8.954 -0.287 0.047 0.465 RESID 55 (Q): 1.299 0.013 0.255 0.135 -0.544 -0.156 RESID 56 (Y): -0.352 -0.018 -0.761 1.831 -0.391 0.279 RESID 57 (D): 0.121 -0.392 0.143 0.206 -0.597 -0.032 RESID 58 (A): -1.187 -0.154 -8.978 0.112 -0.583 -0.698 RESID 59 (I): 3.157 -0.297 0.374 1.385 0.434 -0.242 RESID 60 (Y): -2.337 -0.538 0.794 1.132 -0.483 -0.397 RESID 61 (N): 3.437 -0.222 1.420 -0.434 -0.589 -0.141 RESID 62 (N): 2.381 -0.287 ----- 0.727 -0.614 0.176 RESID 63 (V): -0.460 -0.256 ----- 0.653 -0.300 0.229 RESID 64 (T): -2.420 -0.626 2.238 1.735 0.402 -0.242 RESID 65 (K): -7.712 -0.674 0.105 0.266 -3.947 -1.951 RESID 66 (G): -0.398 ----- 1.699 -0.230 ----- -0.597 RESID 67 (E): 1.149 -0.196 0.856 1.682 -1.003 -0.163 RESID 68 (N): 0.374 -0.244 -0.849 0.917 -1.484 0.271 RESID 69 (G): -5.420 ----- -0.783 -1.259 ----- -1.518 RESID 70 (V): 4.043 -1.012 1.934 3.060 -1.660 0.965 RESID 71 (S): 5.780 0.050 -0.768 0.322 -0.583 0.584 RESID 72 (F): 3.390 -0.592 -0.936 -0.693 -0.727 0.348 RESID 73 (D): -1.160 -0.625 0.441 0.428 -0.848 0.384 RESID 74 (N): 0.974 -0.030 -0.299 -0.646 -1.879 -0.512 RESID 75 (Y): 3.698 -0.269 -0.647 0.203 0.405 0.263 RESID 76 (V): 1.159 -0.950 -1.258 0.409 0.681 0.225 RESID 77 (Q): -1.976 -0.315 -0.144 0.214 -0.250 -1.411 RESID 78 (Y): -1.380 -0.049 -0.198 -0.399 0.432 -0.173 RESID 79 (M): -0.175 -0.048 -8.378 -2.959 -1.581 -0.027 RESID 80 (K): -1.126 -0.077 -0.335 -0.245 0.402 -0.285 RESID 81 (E): -0.039 0.100 -0.343 -1.306 -0.242 -0.744 RESID 82 (K): 2.126 -0.062 ----- -1.610 -1.029 0.265 RESID 83 (N): 1.029 -0.047 0.364 -1.074 0.449 -0.549 RESID 84 (D): 1.564 -0.115 ----- -1.175 0.092 0.070 RESID 85 (E): 1.603 -0.060 ----- -0.679 -0.184 0.176 RESID 86 (N): 1.325 -0.259 ----- 0.777 -0.726 0.405 RESID 87 (P): ----- -0.260 ----- 0.222 -0.748 ----- RESID 88 (S): 1.370 ----- ----- -0.381 0.793 -1.056 RESID 89 (P): ----- -0.403 1.372 2.075 1.292 ----- RESID 90 (E): -1.040 0.027 0.059 -0.347 -0.169 -0.070 RESID 91 (Q): 1.938 -0.021 0.150 -0.112 0.833 -0.397 RESID 92 (L): -0.028 -0.748 0.500 -0.086 -1.113 -0.067 RESID 93 (N): 4.483 -0.244 1.404 2.058 -0.058 0.301 RESID 94 (E): -0.040 -0.349 0.794 1.546 -0.799 0.063 RESID 95 (I): -1.121 -0.136 1.264 0.798 0.595 -0.426 RESID 96 (F): -0.990 0.245 0.816 -1.521 -1.206 0.346 RESID 97 (S): 0.069 -0.049 -0.690 -0.664 0.259 -0.352 RESID 98 (T): -4.562 0.133 0.168 -1.216 0.458 -0.194 RESID 99 (I): 0.237 0.029 -0.587 -0.345 0.391 0.013 RESID 100 (A): 2.909 0.167 ----- -0.524 0.956 0.068 RESID 101 (A): -1.527 0.163 ----- -1.008 -0.507 -0.292 RESID 102 (G): 4.770 ----- 1.385 0.615 ----- 0.400 RESID 103 (K): -1.236 0.219 -0.617 0.502 0.255 0.499 RESID 104 (D): -1.546 -0.054 -0.525 -0.622 0.050 -0.165 RESID 105 (S): -0.964 -0.143 2.119 -0.487 -1.717 -0.405 RESID 106 (I): -2.566 0.240 ----- -1.427 0.524 0.080 RESID 107 (T): ----- 0.053 ----- 0.649 0.559 ----- RESID 108 (E): 0.154 0.009 ----- 0.262 0.548 0.443 RESID 109 (T): 3.443 -0.057 ----- 0.229 0.464 -0.168 RESID 110 (D): 0.773 -0.174 ----- 0.880 -0.116 -0.105 RESID 111 (M): 1.977 -0.652 ----- 3.521 2.766 0.245 RESID 112 (Q): 0.705 0.029 ----- 0.327 0.087 0.268 RESID 113 (K): 4.403 -0.369 ----- 4.053 -0.504 0.159 RESID 114 (A): -3.108 -0.094 0.022 -1.393 1.544 0.124 RESID 115 (G): 23.721 ----- 1.908 0.899 ----- -0.233 RESID 116 (M): 0.248 -0.194 -0.619 0.615 1.213 -0.162 RESID 117 (S): 3.348 -0.354 -1.104 0.697 0.324 0.085 RESID 118 (A): -2.846 0.028 -9.419 0.395 -0.391 -0.173 RESID 119 (E): 0.408 -0.292 -9.105 0.952 0.074 -0.049 RESID 120 (Q): 5.246 -0.496 -0.175 1.269 -0.334 -0.211 RESID 121 (I): 0.591 -0.345 ----- 3.028 1.542 0.881 RESID 122 (E): -1.046 -0.247 1.385 -0.049 -0.120 -0.374 RESID 123 (Y): -0.054 -0.406 0.414 1.563 -2.183 -0.130 RESID 124 (V): 5.893 -0.536 -7.118 2.806 0.350 -0.288 RESID 125 (K): -1.012 -1.177 ----- 2.122 -0.079 -0.333 RESID 126 (A): -5.159 0.106 -0.022 -1.529 0.646 -0.616 RESID 127 (N): 1.105 -0.164 -1.439 1.503 -0.270 -0.752 RESID 128 (L): 5.082 0.281 ----- -2.702 2.054 -0.230 RESID 129 (P): ----- 0.027 0.806 -1.833 1.898 ----- RESID 130 (Q): -0.571 0.127 ----- -1.292 1.416 -0.441 RESID 131 (K): 0.474 -0.370 0.171 1.396 -0.064 0.344 RESID 132 (G): 16.136 ----- ----- ----- ----- -0.578 RESID 133 (D): ----- ----- ----- 1.684 1.461 ----- RESID 134 (G): -2.047 ----- ----- 0.585 ----- 0.271 RESID 135 (Y): ----- 0.081 1.807 0.948 -1.966 ----- RESID 136 (D): 2.715 -0.238 -0.442 -1.201 -0.746 0.006 RESID 137 (Y): -2.799 -0.063 0.587 -2.272 -0.415 -1.362 RESID 138 (A): 2.468 -0.197 ----- 0.529 0.250 -0.352 RESID 139 (A): -1.884 -0.049 ----- -1.085 0.597 -0.470 RESID 140 (W): 0.454 0.047 -7.308 -2.096 0.301 0.117 RESID 141 (V): 1.771 0.272 0.935 0.113 0.586 0.370 RESID 142 (K): 3.836 -0.154 ----- 0.555 0.474 -0.123 RESID 143 (T): 3.024 0.433 ----- -1.810 1.748 0.518 DATA CS_STAT_INFO N RMS: 3.870 ppm Count: 135 Average Difference: -0.649 +/- 3.830 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 145 Average Difference: 0.138 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 3.237 ppm Count: 104 Average Difference: 0.798 +/- 3.152 ppm DATA CS_STAT_INFO CA RMS: 1.346 ppm Count: 141 Average Difference: -0.039 +/- 1.351 ppm DATA CS_STAT_INFO CB RMS: 1.222 ppm Count: 129 Average Difference: 0.150 +/- 1.217 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 135 Average Difference: 0.125 +/- 0.568 ppm ############################################################################ For conformer 44: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 174.479 4.421 RESID 2 (S): CA 57.200 57.200 57.754 -0.554 RESID 3 (S): N 121.400 121.400 117.697 3.703 RESID 3 (S): C 174.700 174.700 174.207 0.493 RESID 3 (S): CA 54.500 54.500 59.627 -5.127 RESID 3 (S): CB 63.800 63.800 63.232 0.568 RESID 3 (S): H 7.600 7.600 9.013 -1.413 RESID 4 (S): N 118.232 118.232 120.548 -2.316 RESID 4 (S): HA 4.352 4.352 4.346 0.006 RESID 4 (S): C 175.000 175.000 175.620 -0.620 RESID 4 (S): CA 58.739 58.739 58.610 0.129 RESID 4 (S): CB 63.735 63.735 63.505 0.230 RESID 4 (S): H 8.245 8.245 8.358 -0.113 RESID 5 (G): N 111.015 111.015 111.406 -0.391 RESID 5 (G): C 175.900 175.900 173.627 2.273 RESID 5 (G): CA 45.178 45.178 44.772 0.406 RESID 5 (G): H 8.282 8.282 8.453 -0.171 RESID 6 (V): N 119.582 119.582 119.378 0.204 RESID 6 (V): HA 4.336 4.336 4.500 -0.164 RESID 6 (V): CA 61.360 61.360 61.678 -0.318 RESID 6 (V): CB 33.324 33.324 32.786 0.538 RESID 6 (V): H 7.829 7.829 7.556 0.273 RESID 7 (T): N 118.152 118.152 119.852 -1.700 RESID 7 (T): HA 4.319 4.319 4.604 -0.285 RESID 7 (T): CA 61.162 61.162 59.366 1.796 RESID 7 (T): CB 71.098 71.098 72.077 -0.979 RESID 7 (T): H 8.366 8.366 8.283 0.083 RESID 8 (A): N 124.443 124.443 124.652 -0.209 RESID 8 (A): HA 4.013 4.013 4.240 -0.227 RESID 8 (A): CA 55.321 55.321 55.326 -0.005 RESID 8 (A): CB 17.954 17.954 18.916 -0.962 RESID 8 (A): H 8.796 8.796 8.734 0.062 RESID 9 (E): N 118.606 118.606 117.780 0.826 RESID 9 (E): HA 3.922 3.922 3.978 -0.056 RESID 9 (E): C 169.300 169.300 178.959 -9.659 RESID 9 (E): CA 60.093 60.093 59.754 0.339 RESID 9 (E): CB 28.933 28.933 28.849 0.084 RESID 9 (E): H 8.646 8.646 8.548 0.098 RESID 10 (Q): N 121.225 121.225 118.785 2.440 RESID 10 (Q): HA 3.693 3.693 4.136 -0.443 RESID 10 (Q): C 177.800 177.800 178.196 -0.396 RESID 10 (Q): CA 58.328 58.328 59.130 -0.802 RESID 10 (Q): CB 28.672 28.672 28.492 0.180 RESID 10 (Q): H 7.685 7.685 7.536 0.149 RESID 11 (M): N 118.608 118.608 115.627 2.981 RESID 11 (M): HA 4.312 4.312 4.581 -0.269 RESID 11 (M): C 178.800 178.800 177.359 1.441 RESID 11 (M): CA 57.764 57.764 57.467 0.297 RESID 11 (M): CB 30.911 30.911 31.810 -0.899 RESID 11 (M): H 8.346 8.346 8.065 0.281 RESID 12 (Q): N 118.886 118.886 118.077 0.809 RESID 12 (Q): HA 4.054 4.054 4.139 -0.085 RESID 12 (Q): C 178.500 178.500 178.030 0.470 RESID 12 (Q): CA 58.776 58.776 58.256 0.520 RESID 12 (Q): CB 28.168 28.168 29.710 -1.542 RESID 12 (Q): H 7.737 7.737 7.668 0.069 RESID 13 (E): N 121.503 121.503 119.767 1.736 RESID 13 (E): HA 4.057 4.057 4.165 -0.108 RESID 13 (E): C 170.100 170.100 178.994 -8.894 RESID 13 (E): CA 59.477 59.477 58.355 1.122 RESID 13 (E): CB 29.118 29.118 29.786 -0.668 RESID 13 (E): H 7.614 7.614 8.064 -0.450 RESID 14 (F): N 119.656 119.656 120.142 -0.486 RESID 14 (F): HA 5.120 5.120 4.759 0.361 RESID 14 (F): C 178.400 178.400 177.295 1.105 RESID 14 (F): CA 57.878 57.878 59.484 -1.607 RESID 14 (F): CB 37.830 37.830 38.890 -1.060 RESID 14 (F): H 8.661 8.661 8.833 -0.172 RESID 15 (K): N 121.752 121.752 119.724 2.028 RESID 15 (K): HA 4.030 4.030 2.251 1.779 RESID 15 (K): C 177.600 177.600 177.458 0.142 RESID 15 (K): CA 59.095 59.095 59.090 0.005 RESID 15 (K): CB 32.008 32.008 31.303 0.705 RESID 15 (K): H 8.620 8.620 7.422 1.198 RESID 16 (Q): N 117.648 117.648 118.503 -0.855 RESID 16 (Q): HA 4.132 4.132 3.915 0.217 RESID 16 (Q): C 169.500 169.500 178.218 -8.718 RESID 16 (Q): CA 59.172 59.172 59.072 0.100 RESID 16 (Q): CB 28.548 28.548 28.342 0.206 RESID 16 (Q): H 7.994 7.994 7.295 0.699 RESID 17 (S): N 115.990 115.990 116.397 -0.407 RESID 17 (S): HA 4.353 4.353 4.357 -0.004 RESID 17 (S): C 175.100 175.100 176.811 -1.711 RESID 17 (S): CA 61.404 61.404 61.682 -0.278 RESID 17 (S): CB 62.851 62.851 62.933 -0.082 RESID 17 (S): H 8.238 8.238 8.304 -0.066 RESID 18 (F): N 124.236 124.236 120.485 3.751 RESID 18 (F): HA 3.626 3.626 4.909 -1.283 RESID 18 (F): C 177.400 177.400 177.795 -0.395 RESID 18 (F): CA 62.408 62.408 58.397 4.011 RESID 18 (F): CB 40.164 40.164 37.969 2.195 RESID 18 (F): H 8.605 8.605 7.934 0.671 RESID 19 (D): N 116.393 116.393 122.764 -6.371 RESID 19 (D): HA 4.297 4.297 4.413 -0.116 RESID 19 (D): C 178.900 178.900 178.918 -0.018 RESID 19 (D): CA 57.151 57.151 58.523 -1.372 RESID 19 (D): CB 40.100 40.100 40.617 -0.518 RESID 19 (D): H 8.539 8.539 8.252 0.287 RESID 20 (A): N 121.291 121.291 121.509 -0.218 RESID 20 (A): HA 3.865 3.865 3.984 -0.119 RESID 20 (A): C 169.300 169.300 178.422 -9.122 RESID 20 (A): CA 54.443 54.443 54.540 -0.097 RESID 20 (A): CB 17.830 17.830 18.420 -0.590 RESID 20 (A): H 7.600 7.600 7.988 -0.388 RESID 21 (F): N 114.007 114.007 114.118 -0.111 RESID 21 (F): HA 4.287 4.287 4.825 -0.538 RESID 21 (F): C 175.000 175.000 174.540 0.460 RESID 21 (F): CA 59.469 59.469 57.318 2.151 RESID 21 (F): CB 39.508 39.508 39.671 -0.163 RESID 21 (F): H 7.308 7.308 7.689 -0.381 RESID 22 (D): N 122.514 122.514 120.021 2.493 RESID 22 (D): HA 4.402 4.402 4.942 -0.540 RESID 22 (D): C 177.500 177.500 176.183 1.317 RESID 22 (D): CA 52.146 52.146 52.729 -0.583 RESID 22 (D): CB 38.170 38.170 43.981 -5.811 RESID 22 (D): H 7.356 7.356 7.565 -0.209 RESID 23 (G): N 111.760 111.760 110.217 1.543 RESID 23 (G): C 174.300 174.300 174.662 -0.362 RESID 23 (G): CA 47.327 47.327 45.161 2.166 RESID 23 (G): H 7.578 7.578 8.676 -1.098 RESID 24 (N): N 113.459 113.459 118.826 -5.367 RESID 24 (N): HA 4.578 4.578 4.768 -0.190 RESID 24 (N): C 175.100 175.100 175.476 -0.376 RESID 24 (N): CA 50.900 50.900 53.497 -2.597 RESID 24 (N): CB 36.737 36.737 39.934 -3.196 RESID 24 (N): H 7.506 7.506 8.683 -1.177 RESID 25 (H): N 115.226 115.226 117.979 -2.753 RESID 25 (H): HA 4.194 4.194 4.428 -0.234 RESID 25 (H): C 174.100 174.100 174.794 -0.694 RESID 25 (H): CA 56.193 56.193 57.948 -1.755 RESID 25 (H): CB 26.312 26.312 28.984 -2.672 RESID 25 (H): H 7.567 7.567 9.207 -1.640 RESID 26 (D): N 118.449 118.449 117.973 0.476 RESID 26 (D): HA 4.650 4.650 4.646 0.004 RESID 26 (D): CA 53.145 53.145 54.052 -0.907 RESID 26 (D): CB 40.831 40.831 40.781 0.050 RESID 26 (D): H 8.209 8.209 8.320 -0.111 RESID 27 (G): N 113.412 113.412 107.245 6.167 RESID 27 (G): C 172.600 172.600 173.284 -0.684 RESID 27 (G): CA 45.746 45.746 44.886 0.860 RESID 27 (G): H 10.418 10.418 8.212 2.206 RESID 28 (I): N 117.354 117.354 115.661 1.693 RESID 28 (I): HA 4.773 4.773 4.132 0.641 RESID 28 (I): C 175.500 175.500 173.010 2.490 RESID 28 (I): CA 58.674 58.674 58.257 0.417 RESID 28 (I): CB 42.992 42.992 40.172 2.820 RESID 28 (I): H 7.656 7.656 7.912 -0.256 RESID 29 (L): N 126.371 126.371 120.908 5.463 RESID 29 (L): HA 5.405 5.405 4.382 1.023 RESID 29 (L): C 176.000 176.000 174.678 1.322 RESID 29 (L): CA 52.435 52.435 53.114 -0.679 RESID 29 (L): CB 41.776 41.776 45.822 -4.046 RESID 29 (L): H 8.920 8.920 8.307 0.613 RESID 30 (D): N 125.973 125.973 124.296 1.677 RESID 30 (D): HA 4.658 4.658 4.695 -0.037 RESID 30 (D): C 174.700 174.700 176.488 -1.788 RESID 30 (D): CA 52.633 52.633 53.169 -0.536 RESID 30 (D): CB 40.606 40.606 43.140 -2.534 RESID 30 (D): H 9.230 9.230 8.832 0.398 RESID 31 (K): N 116.128 116.128 123.489 -7.361 RESID 31 (K): HA 3.583 3.583 4.258 -0.675 RESID 31 (K): C 170.100 170.100 178.575 -8.475 RESID 31 (K): CA 60.769 60.769 59.540 1.229 RESID 31 (K): CB 33.070 33.070 32.663 0.407 RESID 31 (K): H 8.140 8.140 8.623 -0.483 RESID 32 (L): N 120.781 120.781 118.616 2.165 RESID 32 (L): HA 4.126 4.126 3.913 0.213 RESID 32 (L): C 177.500 177.500 178.382 -0.882 RESID 32 (L): CA 57.668 57.668 58.055 -0.387 RESID 32 (L): CB 41.405 41.405 41.872 -0.467 RESID 32 (L): H 8.005 8.005 8.761 -0.756 RESID 33 (E): N 124.356 124.356 118.464 5.892 RESID 33 (E): HA 4.113 4.113 4.427 -0.314 RESID 33 (E): CA 59.037 59.037 57.018 2.019 RESID 33 (E): CB 31.189 31.189 29.168 2.021 RESID 33 (E): H 8.790 8.790 7.896 0.894 RESID 34 (F): N 118.327 118.327 122.922 -4.595 RESID 34 (F): HA 4.300 4.300 4.387 -0.087 RESID 34 (F): C 176.500 176.500 177.057 -0.557 RESID 34 (F): CA 59.766 59.766 59.353 0.413 RESID 34 (F): CB 36.975 36.975 39.328 -2.353 RESID 34 (F): H 9.487 9.487 8.728 0.759 RESID 35 (R): N 121.806 121.806 120.396 1.410 RESID 35 (R): HA 3.118 3.118 4.013 -0.895 RESID 35 (R): C 178.700 178.700 177.933 0.767 RESID 35 (R): CA 59.739 59.739 60.222 -0.483 RESID 35 (R): CB 29.600 29.600 29.573 0.028 RESID 35 (R): H 7.099 7.099 8.550 -1.451 RESID 36 (S): N 115.789 115.789 116.221 -0.432 RESID 36 (S): HA 3.957 3.957 4.167 -0.210 RESID 36 (S): CA 61.673 61.673 61.848 -0.175 RESID 36 (S): CB 62.650 62.650 62.905 -0.255 RESID 36 (S): H 7.690 7.690 7.648 0.042 RESID 37 (C): N 123.683 123.683 122.006 1.677 RESID 37 (C): HA 2.067 2.067 3.529 -1.462 RESID 37 (C): CA 61.148 61.148 63.862 -2.714 RESID 37 (C): CB 26.027 26.027 27.599 -1.572 RESID 37 (C): H 7.528 7.528 8.161 -0.633 RESID 38 (L): N 117.642 117.642 119.078 -1.436 RESID 38 (L): HA 3.701 3.701 3.624 0.077 RESID 38 (L): C 170.300 170.300 178.434 -8.134 RESID 38 (L): CA 58.198 58.198 57.413 0.785 RESID 38 (L): CB 41.143 41.143 40.907 0.236 RESID 38 (L): H 7.901 7.901 8.394 -0.493 RESID 39 (S): N 115.268 115.268 116.426 -1.158 RESID 39 (S): HA 4.118 4.118 4.499 -0.381 RESID 39 (S): C 178.300 178.300 177.661 0.639 RESID 39 (S): CA 61.488 61.488 61.524 -0.036 RESID 39 (S): CB 62.551 62.551 62.806 -0.255 RESID 39 (S): H 8.344 8.344 8.452 -0.108 RESID 40 (S): N 119.842 119.842 116.516 3.326 RESID 40 (S): HA 4.253 4.253 4.427 -0.174 RESID 40 (S): C 175.800 175.800 175.861 -0.061 RESID 40 (S): CA 61.687 61.687 60.008 1.679 RESID 40 (S): CB 63.050 63.050 62.764 0.286 RESID 40 (S): H 7.900 7.900 8.204 -0.304 RESID 41 (M): N 117.799 117.799 119.062 -1.263 RESID 41 (M): HA 4.427 4.427 4.390 0.037 RESID 41 (M): C 176.200 176.200 176.147 0.053 RESID 41 (M): CA 56.154 56.154 56.067 0.087 RESID 41 (M): CB 34.320 34.320 33.831 0.489 RESID 41 (M): H 7.364 7.364 7.689 -0.325 RESID 42 (G): N 107.942 107.942 106.724 1.218 RESID 42 (G): C 175.100 175.100 174.835 0.265 RESID 42 (G): CA 46.107 46.107 45.292 0.815 RESID 42 (G): H 7.741 7.741 7.776 -0.035 RESID 43 (L): N 118.548 118.548 120.740 -2.192 RESID 43 (L): HA 4.192 4.192 4.492 -0.300 RESID 43 (L): C 176.200 176.200 177.598 -1.398 RESID 43 (L): CA 55.772 55.772 56.580 -0.808 RESID 43 (L): CB 43.192 43.192 42.925 0.267 RESID 43 (L): H 7.721 7.721 8.204 -0.483 RESID 44 (I): N 112.479 112.479 114.876 -2.397 RESID 44 (I): HA 4.327 4.327 4.436 -0.109 RESID 44 (I): C 174.200 174.200 173.984 0.216 RESID 44 (I): CA 58.969 58.969 60.021 -1.052 RESID 44 (I): CB 41.218 41.218 39.719 1.499 RESID 44 (I): H 7.024 7.024 7.620 -0.596 RESID 45 (D): N 123.389 123.389 127.029 -3.640 RESID 45 (D): HA 4.513 4.513 4.900 -0.387 RESID 45 (D): C 176.000 176.000 176.580 -0.580 RESID 45 (D): CA 54.284 54.284 52.830 1.454 RESID 45 (D): CB 41.201 41.201 45.086 -3.885 RESID 45 (D): H 8.424 8.424 8.644 -0.220 RESID 46 (I): N 121.098 121.098 122.762 -1.664 RESID 46 (I): HA 3.875 3.875 4.083 -0.208 RESID 46 (I): C 175.500 175.500 175.357 0.143 RESID 46 (I): CA 61.644 61.644 62.018 -0.374 RESID 46 (I): CB 38.912 38.912 38.139 0.773 RESID 46 (I): H 7.972 7.972 8.577 -0.605 RESID 47 (D): N 123.479 123.479 119.952 3.527 RESID 47 (D): HA 4.530 4.530 4.304 0.226 RESID 47 (D): C 176.000 176.000 176.563 -0.563 RESID 47 (D): CA 53.801 53.801 56.459 -2.658 RESID 47 (D): CB 41.216 41.216 41.074 0.142 RESID 47 (D): H 8.138 8.138 7.617 0.521 RESID 48 (F): N 122.260 122.260 120.710 1.550 RESID 48 (F): HA 4.534 4.534 4.793 -0.259 RESID 48 (F): C 176.400 176.400 175.069 1.331 RESID 48 (F): CA 58.067 58.067 56.001 2.066 RESID 48 (F): CB 39.188 39.188 38.867 0.321 RESID 48 (F): H 8.174 8.174 7.905 0.269 RESID 49 (T): N 115.040 115.040 114.982 0.058 RESID 49 (T): HA 4.188 4.188 4.301 -0.113 RESID 49 (T): C 175.500 175.500 175.913 -0.413 RESID 49 (T): CA 62.578 62.578 63.078 -0.500 RESID 49 (T): CB 69.866 69.866 68.515 1.351 RESID 49 (T): H 8.251 8.251 8.435 -0.184 RESID 50 (G): N 111.084 111.084 114.611 -3.527 RESID 50 (G): CA 45.502 45.502 45.134 0.368 RESID 50 (G): H 7.848 7.848 9.331 -1.483 RESID 51 (G): N 109.185 109.185 108.875 0.310 RESID 51 (G): CA 45.027 45.027 45.867 -0.840 RESID 51 (G): H 8.053 8.053 8.030 0.023 RESID 52 (E): N 121.293 121.293 119.624 1.669 RESID 52 (E): HA 4.180 4.180 4.011 0.169 RESID 52 (E): C 176.300 176.300 176.746 -0.446 RESID 52 (E): CA 56.886 56.886 59.691 -2.805 RESID 52 (E): CB 30.180 30.180 29.005 1.175 RESID 52 (E): H 8.283 8.283 8.709 -0.426 RESID 53 (D): N 123.950 123.950 115.666 8.284 RESID 53 (D): HA 4.619 4.619 4.468 0.151 RESID 53 (D): C 176.200 176.200 178.016 -1.816 RESID 53 (D): CA 54.205 54.205 55.280 -1.075 RESID 53 (D): CB 41.734 41.734 40.689 1.045 RESID 53 (D): H 8.653 8.653 8.001 0.652 RESID 54 (A): N 125.053 125.053 122.711 2.342 RESID 54 (A): HA 4.090 4.090 4.057 0.033 RESID 54 (A): C 170.500 170.500 179.959 -9.459 RESID 54 (A): CA 55.025 55.025 55.145 -0.120 RESID 54 (A): CB 18.681 18.681 18.074 0.607 RESID 54 (A): H 8.274 8.274 8.388 -0.114 RESID 55 (Q): N 119.004 119.004 118.841 0.163 RESID 55 (Q): HA 4.059 4.059 4.032 0.027 RESID 55 (Q): C 178.700 178.700 178.076 0.624 RESID 55 (Q): CA 58.824 58.824 58.503 0.321 RESID 55 (Q): CB 28.216 28.216 28.448 -0.232 RESID 55 (Q): H 8.223 8.223 7.787 0.436 RESID 56 (Y): N 120.546 120.546 120.648 -0.102 RESID 56 (Y): HA 4.151 4.151 4.107 0.044 RESID 56 (Y): C 176.600 176.600 177.689 -1.089 RESID 56 (Y): CA 60.802 60.802 60.556 0.246 RESID 56 (Y): CB 37.560 37.560 38.275 -0.715 RESID 56 (Y): H 8.210 8.210 7.770 0.440 RESID 57 (D): N 119.988 119.988 119.335 0.653 RESID 57 (D): HA 3.835 3.835 4.555 -0.720 RESID 57 (D): C 178.100 178.100 178.713 -0.613 RESID 57 (D): CA 58.013 58.013 58.138 -0.124 RESID 57 (D): CB 40.070 40.070 40.604 -0.534 RESID 57 (D): H 8.399 8.399 8.772 -0.373 RESID 58 (A): N 120.051 120.051 122.572 -2.521 RESID 58 (A): HA 4.055 4.055 4.196 -0.141 RESID 58 (A): C 170.300 170.300 179.463 -9.163 RESID 58 (A): CA 55.069 55.069 55.213 -0.144 RESID 58 (A): CB 17.960 17.960 18.528 -0.568 RESID 58 (A): H 7.311 7.311 8.493 -1.182 RESID 59 (I): N 120.713 120.713 119.510 1.203 RESID 59 (I): HA 3.673 3.673 3.654 0.019 RESID 59 (I): C 177.900 177.900 177.267 0.633 RESID 59 (I): CA 65.433 65.433 64.770 0.663 RESID 59 (I): CB 38.891 38.891 37.861 1.030 RESID 59 (I): H 7.491 7.491 7.538 -0.047 RESID 60 (Y): N 120.054 120.054 120.512 -0.458 RESID 60 (Y): HA 3.616 3.616 4.054 -0.438 RESID 60 (Y): C 178.300 178.300 177.032 1.268 RESID 60 (Y): CA 62.789 62.789 61.684 1.105 RESID 60 (Y): CB 37.908 37.908 38.481 -0.573 RESID 60 (Y): H 8.579 8.579 8.766 -0.187 RESID 61 (N): N 118.196 118.196 116.883 1.313 RESID 61 (N): HA 4.069 4.069 4.253 -0.184 RESID 61 (N): C 177.400 177.400 176.874 0.526 RESID 61 (N): CA 56.137 56.137 56.310 -0.173 RESID 61 (N): CB 37.892 37.892 38.507 -0.615 RESID 61 (N): H 8.423 8.423 8.398 0.025 RESID 62 (N): N 119.601 119.601 118.077 1.524 RESID 62 (N): HA 4.386 4.386 4.564 -0.178 RESID 62 (N): CA 55.792 55.792 55.528 0.265 RESID 62 (N): CB 38.785 38.785 38.869 -0.084 RESID 62 (N): H 7.842 7.842 7.520 0.322 RESID 63 (V): N 119.736 119.736 119.410 0.326 RESID 63 (V): HA 3.578 3.578 3.859 -0.281 RESID 63 (V): CA 65.435 65.435 65.466 -0.031 RESID 63 (V): CB 31.940 31.940 31.486 0.454 RESID 63 (V): H 8.236 8.236 8.107 0.129 RESID 64 (T): N 106.873 106.873 113.607 -6.734 RESID 64 (T): HA 3.741 3.741 4.261 -0.520 RESID 64 (T): C 176.700 176.700 174.461 2.239 RESID 64 (T): CA 63.553 63.553 62.899 0.654 RESID 64 (T): CB 69.964 69.964 69.027 0.937 RESID 64 (T): H 7.489 7.489 7.675 -0.186 RESID 65 (K): N 117.048 117.048 126.900 -9.852 RESID 65 (K): HA 3.834 3.834 4.419 -0.585 RESID 65 (K): C 176.900 176.900 176.608 0.292 RESID 65 (K): CA 57.080 57.080 55.104 1.976 RESID 65 (K): CB 30.114 30.114 33.345 -3.231 RESID 65 (K): H 7.486 7.486 8.898 -1.412 RESID 66 (G): N 105.864 105.864 107.548 -1.684 RESID 66 (G): C 175.300 175.300 173.949 1.351 RESID 66 (G): CA 45.113 45.113 45.137 -0.024 RESID 66 (G): H 7.916 7.916 8.162 -0.246 RESID 67 (E): N 120.432 120.432 122.006 -1.574 RESID 67 (E): HA 4.199 4.199 4.264 -0.065 RESID 67 (E): C 175.900 175.900 175.660 0.240 RESID 67 (E): CA 56.148 56.148 56.085 0.063 RESID 67 (E): CB 30.096 30.096 30.274 -0.178 RESID 67 (E): H 7.497 7.497 7.942 -0.445 RESID 68 (N): N 119.053 119.053 123.381 -4.328 RESID 68 (N): HA 4.684 4.684 4.647 0.037 RESID 68 (N): C 174.600 174.600 175.956 -1.356 RESID 68 (N): CA 53.020 53.020 53.672 -0.652 RESID 68 (N): CB 37.355 37.355 38.033 -0.678 RESID 68 (N): H 8.575 8.575 8.744 -0.169 RESID 69 (G): N 110.097 110.097 113.382 -3.285 RESID 69 (G): C 171.800 171.800 173.082 -1.282 RESID 69 (G): CA 43.903 43.903 44.739 -0.836 RESID 69 (G): H 7.195 7.195 8.243 -1.048 RESID 70 (V): N 121.816 121.816 117.399 4.417 RESID 70 (V): HA 3.542 3.542 4.583 -1.041 RESID 70 (V): C 175.200 175.200 174.397 0.803 RESID 70 (V): CA 62.807 62.807 60.801 2.006 RESID 70 (V): CB 32.625 32.625 32.483 0.142 RESID 70 (V): H 9.166 9.166 8.139 1.027 RESID 71 (S): N 124.469 124.469 120.500 3.969 RESID 71 (S): HA 4.719 4.719 4.446 0.273 RESID 71 (S): C 174.700 174.700 175.327 -0.627 RESID 71 (S): CA 56.645 56.645 56.047 0.598 RESID 71 (S): CB 65.072 65.072 64.632 0.440 RESID 71 (S): H 8.748 8.748 8.064 0.684 RESID 72 (F): N 123.011 123.011 120.687 2.324 RESID 72 (F): HA 3.637 3.637 4.361 -0.724 RESID 72 (F): C 176.800 176.800 177.912 -1.112 RESID 72 (F): CA 61.722 61.722 61.810 -0.088 RESID 72 (F): CB 38.009 38.009 38.709 -0.700 RESID 72 (F): H 9.167 9.167 8.804 0.363 RESID 73 (D): N 116.787 116.787 118.928 -2.141 RESID 73 (D): HA 3.941 3.941 4.481 -0.540 RESID 73 (D): C 178.900 178.900 177.942 0.958 RESID 73 (D): CA 57.564 57.564 56.809 0.755 RESID 73 (D): CB 40.400 40.400 41.638 -1.238 RESID 73 (D): H 8.256 8.256 8.332 -0.076 RESID 74 (N): N 119.445 119.445 119.552 -0.107 RESID 74 (N): HA 4.452 4.452 4.427 0.025 RESID 74 (N): C 177.600 177.600 177.724 -0.124 RESID 74 (N): CA 55.282 55.282 56.266 -0.983 RESID 74 (N): CB 37.071 37.071 38.862 -1.791 RESID 74 (N): H 7.566 7.566 9.002 -1.436 RESID 75 (Y): N 125.730 125.730 121.161 4.569 RESID 75 (Y): HA 3.835 3.835 4.108 -0.273 RESID 75 (Y): C 176.200 176.200 177.431 -1.231 RESID 75 (Y): CA 62.040 62.040 61.745 0.295 RESID 75 (Y): CB 38.956 38.956 38.551 0.405 RESID 75 (Y): H 8.566 8.566 8.507 0.059 RESID 76 (V): N 119.563 119.563 118.695 0.868 RESID 76 (V): HA 2.514 2.514 3.016 -0.502 RESID 76 (V): C 177.100 177.100 177.831 -0.731 RESID 76 (V): CA 66.698 66.698 66.311 0.387 RESID 76 (V): CB 31.477 31.477 30.282 1.195 RESID 76 (V): H 8.183 8.183 7.838 0.345 RESID 77 (Q): N 116.604 116.604 119.314 -2.710 RESID 77 (Q): HA 3.666 3.666 3.839 -0.173 RESID 77 (Q): C 177.700 177.700 177.987 -0.287 RESID 77 (Q): CA 58.942 58.942 59.237 -0.295 RESID 77 (Q): CB 28.026 28.026 28.680 -0.654 RESID 77 (Q): H 7.252 7.252 8.641 -1.389 RESID 78 (Y): N 119.637 119.637 120.170 -0.533 RESID 78 (Y): HA 4.089 4.089 4.279 -0.190 RESID 78 (Y): C 177.300 177.300 177.326 -0.026 RESID 78 (Y): CA 61.104 61.104 61.104 0.000 RESID 78 (Y): CB 38.676 38.676 38.404 0.272 RESID 78 (Y): H 7.546 7.546 7.594 -0.048 RESID 79 (M): N 117.108 117.108 119.493 -2.385 RESID 79 (M): HA 3.733 3.733 3.877 -0.144 RESID 79 (M): C 169.500 169.500 177.480 -7.980 RESID 79 (M): CA 55.881 55.881 56.663 -0.783 RESID 79 (M): CB 31.061 31.061 32.201 -1.140 RESID 79 (M): H 8.167 8.167 8.540 -0.373 RESID 80 (K): N 120.568 120.568 118.901 1.667 RESID 80 (K): HA 3.958 3.958 3.894 0.064 RESID 80 (K): C 178.100 178.100 178.072 0.028 RESID 80 (K): CA 58.844 58.844 59.477 -0.633 RESID 80 (K): CB 32.027 32.027 31.601 0.426 RESID 80 (K): H 8.287 8.287 8.475 -0.188 RESID 81 (E): N 119.434 119.434 121.675 -2.241 RESID 81 (E): HA 3.987 3.987 3.839 0.148 RESID 81 (E): C 178.400 178.400 178.567 -0.167 RESID 81 (E): CA 58.205 58.205 59.389 -1.184 RESID 81 (E): CB 29.297 29.297 29.360 -0.063 RESID 81 (E): H 7.466 7.466 7.795 -0.329 RESID 82 (K): N 119.075 119.075 117.763 1.312 RESID 82 (K): HA 3.944 3.944 4.364 -0.420 RESID 82 (K): CA 56.567 56.567 57.556 -0.989 RESID 82 (K): CB 31.055 31.055 32.097 -1.042 RESID 82 (K): H 7.665 7.665 7.426 0.239 RESID 83 (N): N 118.984 118.984 117.572 1.412 RESID 83 (N): HA 4.533 4.533 4.530 0.003 RESID 83 (N): C 177.400 177.400 177.609 -0.209 RESID 83 (N): CA 54.286 54.286 56.173 -1.887 RESID 83 (N): CB 39.094 39.094 38.971 0.123 RESID 83 (N): H 7.873 7.873 7.866 0.007 RESID 84 (D): N 121.016 121.016 119.147 1.869 RESID 84 (D): HA 4.482 4.482 4.429 0.053 RESID 84 (D): CA 54.956 54.956 56.513 -1.557 RESID 84 (D): CB 40.994 40.994 40.217 0.777 RESID 84 (D): H 7.934 7.934 8.429 -0.495 RESID 85 (E): N 120.466 120.466 117.206 3.260 RESID 85 (E): HA 4.107 4.107 4.235 -0.128 RESID 85 (E): CA 56.722 56.722 56.867 -0.145 RESID 85 (E): CB 30.231 30.231 30.035 0.196 RESID 85 (E): H 7.866 7.866 7.597 0.269 RESID 86 (N): N 120.117 120.117 119.239 0.878 RESID 86 (N): HA 4.752 4.752 4.916 -0.164 RESID 86 (N): CA 51.239 51.239 50.704 0.535 RESID 86 (N): CB 38.680 38.680 39.466 -0.786 RESID 86 (N): H 8.025 8.025 7.530 0.495 RESID 87 (P): HA 4.358 4.358 4.453 -0.095 RESID 87 (P): CA 62.726 62.726 63.255 -0.528 RESID 87 (P): CB 31.865 31.865 32.389 -0.524 RESID 88 (S): N 117.728 117.728 116.425 1.303 RESID 88 (S): CA 56.104 56.104 56.797 -0.693 RESID 88 (S): CB 63.529 63.529 62.801 0.728 RESID 88 (S): H 8.127 8.127 8.403 -0.276 RESID 89 (P): HA 4.118 4.118 4.475 -0.357 RESID 89 (P): C 178.100 178.100 177.497 0.603 RESID 89 (P): CA 65.267 65.267 63.644 1.623 RESID 89 (P): CB 31.768 31.768 31.689 0.079 RESID 90 (E): N 118.598 118.598 118.984 -0.386 RESID 90 (E): HA 4.013 4.013 4.054 -0.041 RESID 90 (E): C 178.500 178.500 179.240 -0.740 RESID 90 (E): CA 59.204 59.204 59.913 -0.710 RESID 90 (E): CB 29.188 29.188 28.790 0.398 RESID 90 (E): H 8.457 8.457 8.890 -0.433 RESID 91 (Q): N 120.629 120.629 119.190 1.439 RESID 91 (Q): HA 4.060 4.060 4.388 -0.328 RESID 91 (Q): C 178.200 178.200 178.487 -0.287 RESID 91 (Q): CA 57.928 57.928 58.232 -0.304 RESID 91 (Q): CB 28.938 28.938 28.708 0.230 RESID 91 (Q): H 7.823 7.823 7.946 -0.123 RESID 92 (L): N 120.262 120.262 118.457 1.805 RESID 92 (L): HA 3.701 3.701 4.263 -0.562 RESID 92 (L): C 177.700 177.700 177.945 -0.245 RESID 92 (L): CA 57.184 57.184 56.939 0.245 RESID 92 (L): CB 41.137 41.137 42.075 -0.938 RESID 92 (L): H 7.962 7.962 7.947 0.015 RESID 93 (N): N 117.378 117.378 116.757 0.621 RESID 93 (N): HA 4.401 4.401 4.747 -0.346 RESID 93 (N): C 177.600 177.600 177.064 0.536 RESID 93 (N): CA 56.630 56.630 55.944 0.686 RESID 93 (N): CB 38.732 38.732 38.847 -0.115 RESID 93 (N): H 8.258 8.258 8.212 0.046 RESID 94 (E): N 120.196 120.196 121.392 -1.196 RESID 94 (E): HA 4.032 4.032 4.014 0.018 RESID 94 (E): C 178.800 178.800 178.720 0.080 RESID 94 (E): CA 59.097 59.097 59.513 -0.416 RESID 94 (E): CB 29.446 29.446 29.685 -0.239 RESID 94 (E): H 7.732 7.732 7.746 -0.014 RESID 95 (I): N 120.690 120.690 120.095 0.595 RESID 95 (I): HA 3.746 3.746 3.782 -0.036 RESID 95 (I): C 178.500 178.500 177.126 1.374 RESID 95 (I): CA 64.361 64.361 63.350 1.011 RESID 95 (I): CB 38.351 38.351 37.888 0.463 RESID 95 (I): H 7.655 7.655 7.469 0.186 RESID 96 (F): N 119.593 119.593 117.522 2.071 RESID 96 (F): HA 4.208 4.208 3.956 0.252 RESID 96 (F): C 177.500 177.500 177.612 -0.112 RESID 96 (F): CA 58.841 58.841 61.557 -2.716 RESID 96 (F): CB 37.592 37.592 38.141 -0.549 RESID 96 (F): H 8.372 8.372 8.030 0.342 RESID 97 (S): N 113.979 113.979 112.589 1.390 RESID 97 (S): HA 4.131 4.131 4.365 -0.234 RESID 97 (S): C 175.900 175.900 175.274 0.626 RESID 97 (S): CA 61.348 61.348 60.708 0.640 RESID 97 (S): CB 63.133 63.133 62.989 0.144 RESID 97 (S): H 8.066 8.066 7.987 0.079 RESID 98 (T): N 114.590 114.590 116.590 -2.000 RESID 98 (T): HA 4.218 4.218 4.363 -0.145 RESID 98 (T): C 176.000 176.000 175.619 0.381 RESID 98 (T): CA 64.178 64.178 64.609 -0.430 RESID 98 (T): CB 69.359 69.359 69.868 -0.509 RESID 98 (T): H 7.558 7.558 7.656 -0.098 RESID 99 (I): N 119.971 119.971 116.106 3.865 RESID 99 (I): HA 4.022 4.022 4.134 -0.112 RESID 99 (I): C 176.200 176.200 176.855 -0.655 RESID 99 (I): CA 62.832 62.832 62.634 0.198 RESID 99 (I): CB 38.723 38.723 38.026 0.697 RESID 99 (I): H 7.710 7.710 8.186 -0.476 RESID 100 (A): N 124.270 124.270 122.552 1.718 RESID 100 (A): HA 4.118 4.118 4.153 -0.035 RESID 100 (A): CA 52.661 52.661 51.776 0.885 RESID 100 (A): CB 18.923 18.923 18.190 0.733 RESID 100 (A): H 8.022 8.022 7.548 0.474 RESID 101 (A): N 121.274 121.274 121.799 -0.525 RESID 101 (A): HA 4.109 4.109 4.093 0.016 RESID 101 (A): CA 53.408 53.408 53.212 0.196 RESID 101 (A): CB 18.232 18.232 17.053 1.179 RESID 101 (A): H 7.453 7.453 8.030 -0.577 RESID 102 (G): N 108.895 108.895 111.984 -3.089 RESID 102 (G): C 174.400 174.400 174.453 -0.053 RESID 102 (G): CA 45.494 45.494 45.002 0.492 RESID 102 (G): H 8.505 8.505 8.428 0.077 RESID 103 (K): N 120.273 120.273 121.385 -1.112 RESID 103 (K): HA 4.492 4.492 4.758 -0.266 RESID 103 (K): C 176.400 176.400 175.930 0.470 RESID 103 (K): CA 55.928 55.928 54.972 0.956 RESID 103 (K): CB 33.927 33.927 34.263 -0.336 RESID 103 (K): H 7.840 7.840 7.799 0.041 RESID 104 (D): N 120.706 120.706 121.466 -0.760 RESID 104 (D): HA 4.499 4.499 4.378 0.121 RESID 104 (D): C 175.300 175.300 176.075 -0.775 RESID 104 (D): CA 54.989 54.989 55.770 -0.781 RESID 104 (D): CB 41.292 41.292 41.070 0.222 RESID 104 (D): H 8.533 8.533 8.822 -0.289 RESID 105 (S): N 111.957 111.957 115.776 -3.819 RESID 105 (S): HA 4.798 4.798 5.133 -0.335 RESID 105 (S): C 174.400 174.400 173.854 0.546 RESID 105 (S): CA 57.085 57.085 57.885 -0.800 RESID 105 (S): CB 64.825 64.825 63.952 0.873 RESID 105 (S): H 7.593 7.593 7.871 -0.278 RESID 106 (I): N 117.998 117.998 127.660 -9.662 RESID 106 (I): HA 4.881 4.881 4.489 0.392 RESID 106 (I): CA 58.828 58.828 59.988 -1.160 RESID 106 (I): CB 41.368 41.368 39.630 1.738 RESID 106 (I): H 8.603 8.603 9.142 -0.539 RESID 107 (T): HA 4.861 4.861 4.674 0.187 RESID 107 (T): CA 59.889 59.889 61.877 -1.988 RESID 107 (T): CB 72.297 72.297 69.938 2.359 RESID 108 (E): N 122.308 122.308 123.732 -1.424 RESID 108 (E): HA 3.977 3.977 4.015 -0.038 RESID 108 (E): CA 60.890 60.890 60.404 0.486 RESID 108 (E): CB 29.526 29.526 29.609 -0.083 RESID 108 (E): H 9.466 9.466 10.226 -0.760 RESID 109 (T): N 115.054 115.054 113.407 1.647 RESID 109 (T): HA 3.996 3.996 4.057 -0.061 RESID 109 (T): CA 66.447 66.447 66.118 0.329 RESID 109 (T): CB 68.440 68.440 68.671 -0.231 RESID 109 (T): H 8.056 8.056 7.861 0.195 RESID 110 (D): N 122.782 122.782 120.864 1.918 RESID 110 (D): HA 4.239 4.239 4.555 -0.316 RESID 110 (D): CA 57.660 57.660 56.603 1.057 RESID 110 (D): CB 41.009 41.009 41.220 -0.211 RESID 110 (D): H 7.724 7.724 7.415 0.309 RESID 111 (M): N 118.815 118.815 118.504 0.311 RESID 111 (M): HA 3.697 3.697 3.816 -0.119 RESID 111 (M): CA 60.349 60.349 59.336 1.014 RESID 111 (M): CB 34.330 34.330 32.727 1.603 RESID 111 (M): H 7.838 7.838 8.192 -0.354 RESID 112 (Q): N 119.936 119.936 116.628 3.308 RESID 112 (Q): HA 4.003 4.003 4.044 -0.041 RESID 112 (Q): CA 58.941 58.941 58.474 0.467 RESID 112 (Q): CB 28.308 28.308 28.362 -0.054 RESID 112 (Q): H 8.306 8.306 8.432 -0.126 RESID 113 (K): N 122.060 122.060 118.298 3.762 RESID 113 (K): HA 3.978 3.978 4.116 -0.138 RESID 113 (K): CA 58.991 58.991 57.041 1.950 RESID 113 (K): CB 32.169 32.169 31.868 0.301 RESID 113 (K): H 8.372 8.372 8.008 0.364 RESID 114 (A): N 119.673 119.673 120.475 -0.802 RESID 114 (A): HA 4.253 4.253 4.320 -0.067 RESID 114 (A): C 177.400 177.400 177.952 -0.552 RESID 114 (A): CA 52.116 52.116 52.072 0.044 RESID 114 (A): CB 19.202 19.202 18.271 0.931 RESID 114 (A): H 7.403 7.403 7.279 0.124 RESID 115 (G): N 131.200 131.200 106.679 24.521 RESID 115 (G): C 175.300 175.300 174.201 1.099 RESID 115 (G): CA 45.484 45.484 45.245 0.239 RESID 115 (G): H 7.735 7.735 7.944 -0.209 RESID 116 (M): N 118.811 118.811 119.479 -0.668 RESID 116 (M): HA 4.225 4.225 4.670 -0.445 RESID 116 (M): C 175.600 175.600 176.588 -0.988 RESID 116 (M): CA 56.950 56.950 54.074 2.876 RESID 116 (M): CB 33.851 33.851 32.925 0.926 RESID 116 (M): H 7.489 7.489 7.639 -0.150 RESID 117 (S): N 118.393 118.393 118.154 0.239 RESID 117 (S): HA 4.374 4.374 4.586 -0.212 RESID 117 (S): C 174.800 174.800 175.398 -0.598 RESID 117 (S): CA 56.930 56.930 57.025 -0.095 RESID 117 (S): CB 65.623 65.623 64.764 0.859 RESID 117 (S): H 8.537 8.537 8.379 0.158 RESID 118 (A): N 124.185 124.185 125.275 -1.090 RESID 118 (A): HA 3.946 3.946 4.294 -0.348 RESID 118 (A): C 170.200 170.200 179.681 -9.481 RESID 118 (A): CA 55.627 55.627 54.938 0.689 RESID 118 (A): CB 17.964 17.964 18.312 -0.348 RESID 118 (A): H 8.824 8.824 8.823 0.001 RESID 119 (E): N 117.484 117.484 117.263 0.221 RESID 119 (E): HA 3.954 3.954 4.102 -0.148 RESID 119 (E): C 169.700 169.700 178.658 -8.958 RESID 119 (E): CA 60.016 60.016 59.208 0.808 RESID 119 (E): CB 28.990 28.990 28.639 0.351 RESID 119 (E): H 8.747 8.747 8.944 -0.197 RESID 120 (Q): N 121.575 121.575 117.489 4.086 RESID 120 (Q): HA 3.932 3.932 4.346 -0.414 RESID 120 (Q): C 177.900 177.900 178.097 -0.197 RESID 120 (Q): CA 59.022 59.022 57.499 1.523 RESID 120 (Q): CB 28.870 28.870 29.207 -0.337 RESID 120 (Q): H 7.716 7.716 7.785 -0.069 RESID 121 (I): N 120.829 120.829 121.021 -0.192 RESID 121 (I): HA 3.511 3.511 3.623 -0.112 RESID 121 (I): CA 65.948 65.948 65.675 0.273 RESID 121 (I): CB 38.026 38.026 37.536 0.490 RESID 121 (I): H 8.282 8.282 8.414 -0.132 RESID 122 (E): N 119.183 119.183 117.545 1.638 RESID 122 (E): HA 3.760 3.760 4.101 -0.341 RESID 122 (E): C 178.900 178.900 177.906 0.994 RESID 122 (E): CA 59.188 59.188 58.907 0.281 RESID 122 (E): CB 28.963 28.963 29.243 -0.280 RESID 122 (E): H 8.192 8.192 8.274 -0.082 RESID 123 (Y): N 120.766 120.766 118.890 1.876 RESID 123 (Y): HA 4.010 4.010 4.428 -0.418 RESID 123 (Y): C 177.700 177.700 177.072 0.628 RESID 123 (Y): CA 61.797 61.797 60.767 1.030 RESID 123 (Y): CB 37.919 37.919 39.691 -1.772 RESID 123 (Y): H 7.637 7.637 7.659 -0.022 RESID 124 (V): N 122.269 122.269 119.934 2.335 RESID 124 (V): HA 3.139 3.139 3.463 -0.324 RESID 124 (V): C 170.900 170.900 177.722 -6.822 RESID 124 (V): CA 67.172 67.172 66.412 0.760 RESID 124 (V): CB 31.308 31.308 31.027 0.281 RESID 124 (V): H 7.976 7.976 8.622 -0.646 RESID 125 (K): N 117.140 117.140 116.209 0.931 RESID 125 (K): HA 3.189 3.189 4.094 -0.905 RESID 125 (K): CA 58.878 58.878 58.417 0.461 RESID 125 (K): CB 32.179 32.179 31.846 0.333 RESID 125 (K): H 7.967 7.967 8.247 -0.280 RESID 126 (A): N 118.076 118.076 121.230 -3.154 RESID 126 (A): HA 4.174 4.174 4.340 -0.166 RESID 126 (A): C 178.500 178.500 178.530 -0.030 RESID 126 (A): CA 52.910 52.910 53.388 -0.478 RESID 126 (A): CB 19.425 19.425 19.590 -0.165 RESID 126 (A): H 7.386 7.386 7.598 -0.212 RESID 127 (N): N 114.608 114.608 117.181 -2.573 RESID 127 (N): HA 4.647 4.647 4.604 0.043 RESID 127 (N): C 173.900 173.900 175.623 -1.723 RESID 127 (N): CA 54.749 54.749 54.361 0.389 RESID 127 (N): CB 41.696 41.696 40.016 1.680 RESID 127 (N): H 7.276 7.276 7.708 -0.432 RESID 128 (L): N 122.909 122.909 122.950 -0.041 RESID 128 (L): HA 4.529 4.529 4.826 -0.297 RESID 128 (L): CA 53.867 53.867 52.522 1.345 RESID 128 (L): CB 41.539 41.539 41.885 -0.345 RESID 128 (L): H 7.985 7.985 8.253 -0.268 RESID 129 (P): HA 4.448 4.448 4.586 -0.138 RESID 129 (P): C 177.500 177.500 175.966 1.534 RESID 129 (P): CA 62.193 62.193 62.174 0.019 RESID 129 (P): CB 32.142 32.142 32.664 -0.522 RESID 130 (Q): N 122.257 122.257 119.833 2.424 RESID 130 (Q): HA 4.110 4.110 4.361 -0.251 RESID 130 (Q): CA 56.201 56.201 54.956 1.245 RESID 130 (Q): CB 30.013 30.013 29.603 0.410 RESID 130 (Q): H 8.493 8.493 8.357 0.136 RESID 131 (K): N 125.905 125.905 126.926 -1.021 RESID 131 (K): HA 4.181 4.181 4.409 -0.228 RESID 131 (K): C 176.400 176.400 176.694 -0.294 RESID 131 (K): CA 56.137 56.137 55.292 0.845 RESID 131 (K): CB 35.078 35.078 31.503 3.575 RESID 131 (K): H 8.180 8.180 8.598 -0.418 RESID 132 (G): N 123.073 123.073 115.309 7.764 RESID 132 (G): H 8.071 8.071 8.445 -0.374 RESID 133 (D): CA 54.013 54.013 53.240 0.773 RESID 133 (D): CB 40.622 40.622 42.018 -1.396 RESID 134 (G): N 108.689 108.689 109.651 -0.962 RESID 134 (G): CA 45.194 45.194 44.774 0.420 RESID 134 (G): H 7.729 7.729 8.134 -0.405 RESID 135 (Y): HA 4.723 4.723 5.403 -0.680 RESID 135 (Y): C 175.300 175.300 175.343 -0.043 RESID 135 (Y): CA 58.138 58.138 57.640 0.498 RESID 135 (Y): CB 40.943 40.943 40.037 0.906 RESID 136 (D): N 122.768 122.768 124.245 -1.477 RESID 136 (D): HA 4.547 4.547 4.940 -0.393 RESID 136 (D): C 175.100 175.100 177.283 -2.183 RESID 136 (D): CA 52.882 52.882 53.447 -0.565 RESID 136 (D): CB 41.308 41.308 41.458 -0.150 RESID 136 (D): H 8.737 8.737 8.544 0.193 RESID 137 (Y): N 124.052 124.052 124.551 -0.499 RESID 137 (Y): HA 4.218 4.218 4.600 -0.382 RESID 137 (Y): C 176.000 176.000 175.479 0.521 RESID 137 (Y): CA 58.786 58.786 57.923 0.863 RESID 137 (Y): CB 38.481 38.481 37.228 1.252 RESID 137 (Y): H 7.526 7.526 8.092 -0.566 RESID 138 (A): N 124.484 124.484 123.475 1.009 RESID 138 (A): HA 3.867 3.867 4.130 -0.263 RESID 138 (A): CA 54.520 54.520 54.251 0.269 RESID 138 (A): CB 18.142 18.142 17.561 0.581 RESID 138 (A): H 7.839 7.839 8.038 -0.199 RESID 139 (A): N 119.418 119.418 121.755 -2.337 RESID 139 (A): HA 4.070 4.070 4.179 -0.109 RESID 139 (A): CA 53.304 53.304 54.841 -1.537 RESID 139 (A): CB 18.856 18.856 18.302 0.554 RESID 139 (A): H 7.632 7.632 7.950 -0.318 RESID 140 (W): N 119.411 119.411 121.007 -1.596 RESID 140 (W): HA 4.443 4.443 4.644 -0.201 RESID 140 (W): C 169.900 169.900 178.790 -8.890 RESID 140 (W): CA 58.403 58.403 60.646 -2.243 RESID 140 (W): CB 30.053 30.053 29.473 0.580 RESID 140 (W): H 7.618 7.618 7.674 -0.056 RESID 141 (V): N 119.003 119.003 119.830 -0.827 RESID 141 (V): HA 3.788 3.788 3.398 0.390 RESID 141 (V): C 177.600 177.600 177.408 0.192 RESID 141 (V): CA 62.843 62.843 65.354 -2.511 RESID 141 (V): CB 32.438 32.438 31.207 1.231 RESID 141 (V): H 7.715 7.715 8.276 -0.561 RESID 142 (K): N 123.396 123.396 118.904 4.492 RESID 142 (K): HA 4.183 4.183 4.315 -0.132 RESID 142 (K): CA 56.610 56.610 55.590 1.020 RESID 142 (K): CB 32.952 32.952 32.174 0.778 RESID 142 (K): H 7.655 7.655 7.804 -0.149 RESID 143 (T): N 114.838 114.838 118.202 -3.364 RESID 143 (T): HA 4.262 4.262 4.246 0.016 RESID 143 (T): CA 61.601 61.601 63.533 -1.932 RESID 143 (T): CB 69.843 69.843 66.851 2.992 RESID 143 (T): H 7.904 7.904 7.625 0.279 N HA C CA CB H RESID 3 (S): 3.703 ----- 0.493 -5.127 0.568 -1.413 RESID 4 (S): -2.316 0.006 -0.620 0.129 0.230 -0.113 RESID 5 (G): -0.391 ----- 2.273 0.406 ----- -0.171 RESID 6 (V): 0.204 -0.164 ----- -0.318 0.538 0.273 RESID 7 (T): -1.700 -0.285 ----- 1.796 -0.979 0.083 RESID 8 (A): -0.209 -0.227 ----- -0.005 -0.962 0.062 RESID 9 (E): 0.826 -0.056 -9.659 0.339 0.084 0.098 RESID 10 (Q): 2.440 -0.443 -0.396 -0.802 0.180 0.149 RESID 11 (M): 2.981 -0.269 1.441 0.297 -0.899 0.281 RESID 12 (Q): 0.809 -0.085 0.470 0.520 -1.542 0.069 RESID 13 (E): 1.736 -0.108 -8.894 1.122 -0.668 -0.450 RESID 14 (F): -0.486 0.361 1.105 -1.607 -1.060 -0.172 RESID 15 (K): 2.028 1.779 0.142 0.005 0.705 1.198 RESID 16 (Q): -0.855 0.217 -8.718 0.100 0.206 0.699 RESID 17 (S): -0.407 -0.004 -1.711 -0.278 -0.082 -0.066 RESID 18 (F): 3.751 -1.283 -0.395 4.011 2.195 0.671 RESID 19 (D): -6.371 -0.116 -0.018 -1.372 -0.518 0.287 RESID 20 (A): -0.218 -0.119 -9.122 -0.097 -0.590 -0.388 RESID 21 (F): -0.111 -0.538 0.460 2.151 -0.163 -0.381 RESID 22 (D): 2.493 -0.540 1.317 -0.583 -5.811 -0.209 RESID 23 (G): 1.543 ----- -0.362 2.166 ----- -1.098 RESID 24 (N): -5.367 -0.190 -0.376 -2.597 -3.196 -1.177 RESID 25 (H): -2.753 -0.234 -0.694 -1.755 -2.672 -1.640 RESID 26 (D): 0.476 0.004 ----- -0.907 0.050 -0.111 RESID 27 (G): 6.167 ----- -0.684 0.860 ----- 2.206 RESID 28 (I): 1.693 0.641 2.490 0.417 2.820 -0.256 RESID 29 (L): 5.463 1.023 1.322 -0.679 -4.046 0.613 RESID 30 (D): 1.677 -0.037 -1.788 -0.536 -2.534 0.398 RESID 31 (K): -7.361 -0.675 -8.475 1.229 0.407 -0.483 RESID 32 (L): 2.165 0.213 -0.882 -0.387 -0.467 -0.756 RESID 33 (E): 5.892 -0.314 ----- 2.019 2.021 0.894 RESID 34 (F): -4.595 -0.087 -0.557 0.413 -2.353 0.759 RESID 35 (R): 1.410 -0.895 0.767 -0.483 0.028 -1.451 RESID 36 (S): -0.432 -0.210 ----- -0.175 -0.255 0.042 RESID 37 (C): 1.677 -1.462 ----- -2.714 -1.572 -0.633 RESID 38 (L): -1.436 0.077 -8.134 0.785 0.236 -0.493 RESID 39 (S): -1.158 -0.381 0.639 -0.036 -0.255 -0.108 RESID 40 (S): 3.326 -0.174 -0.061 1.679 0.286 -0.304 RESID 41 (M): -1.263 0.037 0.053 0.087 0.489 -0.325 RESID 42 (G): 1.218 ----- 0.265 0.815 ----- -0.035 RESID 43 (L): -2.192 -0.300 -1.398 -0.808 0.267 -0.483 RESID 44 (I): -2.397 -0.109 0.216 -1.052 1.499 -0.596 RESID 45 (D): -3.640 -0.387 -0.580 1.454 -3.885 -0.220 RESID 46 (I): -1.664 -0.208 0.143 -0.374 0.773 -0.605 RESID 47 (D): 3.527 0.226 -0.563 -2.658 0.142 0.521 RESID 48 (F): 1.550 -0.259 1.331 2.066 0.321 0.269 RESID 49 (T): 0.058 -0.113 -0.413 -0.500 1.351 -0.184 RESID 50 (G): -3.527 ----- ----- 0.368 ----- -1.483 RESID 51 (G): 0.310 ----- ----- -0.840 ----- 0.023 RESID 52 (E): 1.669 0.169 -0.446 -2.805 1.175 -0.426 RESID 53 (D): 8.284 0.151 -1.816 -1.075 1.045 0.652 RESID 54 (A): 2.342 0.033 -9.459 -0.120 0.607 -0.114 RESID 55 (Q): 0.163 0.027 0.624 0.321 -0.232 0.436 RESID 56 (Y): -0.102 0.044 -1.089 0.246 -0.715 0.440 RESID 57 (D): 0.653 -0.720 -0.613 -0.124 -0.534 -0.373 RESID 58 (A): -2.521 -0.141 -9.163 -0.144 -0.568 -1.182 RESID 59 (I): 1.203 0.019 0.633 0.663 1.030 -0.047 RESID 60 (Y): -0.458 -0.438 1.268 1.105 -0.573 -0.187 RESID 61 (N): 1.313 -0.184 0.526 -0.173 -0.615 0.025 RESID 62 (N): 1.524 -0.178 ----- 0.265 -0.084 0.322 RESID 63 (V): 0.326 -0.281 ----- -0.031 0.454 0.129 RESID 64 (T): -6.734 -0.520 2.239 0.654 0.937 -0.186 RESID 65 (K): -9.852 -0.585 0.292 1.976 -3.231 -1.412 RESID 66 (G): -1.684 ----- 1.351 -0.024 ----- -0.246 RESID 67 (E): -1.574 -0.065 0.240 0.063 -0.178 -0.445 RESID 68 (N): -4.328 0.037 -1.356 -0.652 -0.678 -0.169 RESID 69 (G): -3.285 ----- -1.282 -0.836 ----- -1.048 RESID 70 (V): 4.417 -1.041 0.803 2.006 0.142 1.027 RESID 71 (S): 3.969 0.273 -0.627 0.598 0.440 0.684 RESID 72 (F): 2.324 -0.724 -1.112 -0.088 -0.700 0.363 RESID 73 (D): -2.141 -0.540 0.958 0.755 -1.238 -0.076 RESID 74 (N): -0.107 0.025 -0.124 -0.983 -1.791 -1.436 RESID 75 (Y): 4.569 -0.273 -1.231 0.295 0.405 0.059 RESID 76 (V): 0.868 -0.502 -0.731 0.387 1.195 0.345 RESID 77 (Q): -2.710 -0.173 -0.287 -0.295 -0.654 -1.389 RESID 78 (Y): -0.533 -0.190 -0.026 0.000 0.272 -0.048 RESID 79 (M): -2.385 -0.144 -7.980 -0.783 -1.140 -0.373 RESID 80 (K): 1.667 0.064 0.028 -0.633 0.426 -0.188 RESID 81 (E): -2.241 0.148 -0.167 -1.184 -0.063 -0.329 RESID 82 (K): 1.312 -0.420 ----- -0.989 -1.042 0.239 RESID 83 (N): 1.412 0.003 -0.209 -1.887 0.123 0.007 RESID 84 (D): 1.869 0.053 ----- -1.557 0.777 -0.495 RESID 85 (E): 3.260 -0.128 ----- -0.145 0.196 0.269 RESID 86 (N): 0.878 -0.164 ----- 0.535 -0.786 0.495 RESID 87 (P): ----- -0.095 ----- -0.528 -0.524 ----- RESID 88 (S): 1.303 ----- ----- -0.693 0.728 -0.276 RESID 89 (P): ----- -0.357 0.603 1.623 0.079 ----- RESID 90 (E): -0.386 -0.041 -0.740 -0.710 0.398 -0.433 RESID 91 (Q): 1.439 -0.328 -0.287 -0.304 0.230 -0.123 RESID 92 (L): 1.805 -0.562 -0.245 0.245 -0.938 0.015 RESID 93 (N): 0.621 -0.346 0.536 0.686 -0.115 0.046 RESID 94 (E): -1.196 0.018 0.080 -0.416 -0.239 -0.014 RESID 95 (I): 0.595 -0.036 1.374 1.011 0.463 0.186 RESID 96 (F): 2.071 0.252 -0.112 -2.716 -0.549 0.342 RESID 97 (S): 1.390 -0.234 0.626 0.640 0.144 0.079 RESID 98 (T): -2.000 -0.145 0.381 -0.430 -0.509 -0.098 RESID 99 (I): 3.865 -0.112 -0.655 0.198 0.697 -0.476 RESID 100 (A): 1.718 -0.035 ----- 0.885 0.733 0.474 RESID 101 (A): -0.525 0.016 ----- 0.196 1.179 -0.577 RESID 102 (G): -3.089 ----- -0.053 0.492 ----- 0.077 RESID 103 (K): -1.112 -0.266 0.470 0.956 -0.336 0.041 RESID 104 (D): -0.760 0.121 -0.775 -0.781 0.222 -0.289 RESID 105 (S): -3.819 -0.335 0.546 -0.800 0.873 -0.278 RESID 106 (I): -9.662 0.392 ----- -1.160 1.738 -0.539 RESID 107 (T): ----- 0.187 ----- -1.988 2.359 ----- RESID 108 (E): -1.424 -0.038 ----- 0.486 -0.083 -0.760 RESID 109 (T): 1.647 -0.061 ----- 0.329 -0.231 0.195 RESID 110 (D): 1.918 -0.316 ----- 1.057 -0.211 0.309 RESID 111 (M): 0.311 -0.119 ----- 1.014 1.603 -0.354 RESID 112 (Q): 3.308 -0.041 ----- 0.467 -0.054 -0.126 RESID 113 (K): 3.762 -0.138 ----- 1.950 0.301 0.364 RESID 114 (A): -0.802 -0.067 -0.552 0.044 0.931 0.124 RESID 115 (G): 24.521 ----- 1.099 0.239 ----- -0.209 RESID 116 (M): -0.668 -0.445 -0.988 2.876 0.926 -0.150 RESID 117 (S): 0.239 -0.212 -0.598 -0.095 0.859 0.158 RESID 118 (A): -1.090 -0.348 -9.481 0.689 -0.348 0.001 RESID 119 (E): 0.221 -0.148 -8.958 0.808 0.351 -0.197 RESID 120 (Q): 4.086 -0.414 -0.197 1.523 -0.337 -0.069 RESID 121 (I): -0.192 -0.112 ----- 0.273 0.490 -0.132 RESID 122 (E): 1.638 -0.341 0.994 0.281 -0.280 -0.082 RESID 123 (Y): 1.876 -0.418 0.628 1.030 -1.772 -0.022 RESID 124 (V): 2.335 -0.324 -6.822 0.760 0.281 -0.646 RESID 125 (K): 0.931 -0.905 ----- 0.461 0.333 -0.280 RESID 126 (A): -3.154 -0.166 -0.030 -0.478 -0.165 -0.212 RESID 127 (N): -2.573 0.043 -1.723 0.389 1.680 -0.432 RESID 128 (L): -0.041 -0.297 ----- 1.345 -0.345 -0.268 RESID 129 (P): ----- -0.138 1.534 0.019 -0.522 ----- RESID 130 (Q): 2.424 -0.251 ----- 1.245 0.410 0.136 RESID 131 (K): -1.021 -0.228 -0.294 0.845 3.575 -0.418 RESID 132 (G): 7.764 ----- ----- ----- ----- -0.374 RESID 133 (D): ----- ----- ----- 0.773 -1.396 ----- RESID 134 (G): -0.962 ----- ----- 0.420 ----- -0.405 RESID 135 (Y): ----- -0.680 -0.043 0.498 0.906 ----- RESID 136 (D): -1.477 -0.393 -2.183 -0.565 -0.150 0.193 RESID 137 (Y): -0.499 -0.382 0.521 0.863 1.252 -0.566 RESID 138 (A): 1.009 -0.263 ----- 0.269 0.581 -0.199 RESID 139 (A): -2.337 -0.109 ----- -1.537 0.554 -0.318 RESID 140 (W): -1.596 -0.201 -8.890 -2.243 0.580 -0.056 RESID 141 (V): -0.827 0.390 0.192 -2.511 1.231 -0.561 RESID 142 (K): 4.492 -0.132 ----- 1.020 0.778 -0.149 RESID 143 (T): -3.364 0.016 ----- -1.932 2.992 0.279 DATA CS_STAT_INFO N RMS: 3.587 ppm Count: 135 Average Difference: -0.329 +/- 3.585 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 145 Average Difference: 0.143 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 3.251 ppm Count: 104 Average Difference: 1.038 +/- 3.096 ppm DATA CS_STAT_INFO CA RMS: 1.218 ppm Count: 141 Average Difference: -0.017 +/- 1.222 ppm DATA CS_STAT_INFO CB RMS: 1.288 ppm Count: 129 Average Difference: 0.026 +/- 1.292 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 135 Average Difference: 0.133 +/- 0.548 ppm ############################################################################ For conformer 45: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 174.583 4.317 RESID 2 (S): CA 57.200 57.200 57.605 -0.405 RESID 3 (S): N 121.400 121.400 117.260 4.140 RESID 3 (S): C 174.700 174.700 173.680 1.020 RESID 3 (S): CA 54.500 54.500 58.611 -4.111 RESID 3 (S): CB 63.800 63.800 62.880 0.919 RESID 3 (S): H 7.600 7.600 8.628 -1.028 RESID 4 (S): N 118.232 118.232 123.505 -5.273 RESID 4 (S): HA 4.352 4.352 4.608 -0.256 RESID 4 (S): C 175.000 175.000 174.804 0.196 RESID 4 (S): CA 58.739 58.739 58.577 0.162 RESID 4 (S): CB 63.735 63.735 63.888 -0.153 RESID 4 (S): H 8.245 8.245 7.914 0.331 RESID 5 (G): N 111.015 111.015 111.464 -0.449 RESID 5 (G): C 175.900 175.900 173.899 2.001 RESID 5 (G): CA 45.178 45.178 45.297 -0.119 RESID 5 (G): H 8.282 8.282 8.666 -0.384 RESID 6 (V): N 119.582 119.582 119.233 0.349 RESID 6 (V): HA 4.336 4.336 4.347 -0.011 RESID 6 (V): CA 61.360 61.360 61.098 0.262 RESID 6 (V): CB 33.324 33.324 32.934 0.390 RESID 6 (V): H 7.829 7.829 7.449 0.380 RESID 7 (T): N 118.152 118.152 118.038 0.114 RESID 7 (T): HA 4.319 4.319 4.611 -0.292 RESID 7 (T): CA 61.162 61.162 59.133 2.029 RESID 7 (T): CB 71.098 71.098 71.419 -0.321 RESID 7 (T): H 8.366 8.366 8.130 0.236 RESID 8 (A): N 124.443 124.443 124.873 -0.430 RESID 8 (A): HA 4.013 4.013 4.180 -0.167 RESID 8 (A): CA 55.321 55.321 55.015 0.306 RESID 8 (A): CB 17.954 17.954 18.849 -0.895 RESID 8 (A): H 8.796 8.796 8.797 -0.001 RESID 9 (E): N 118.606 118.606 117.960 0.646 RESID 9 (E): HA 3.922 3.922 3.916 0.006 RESID 9 (E): C 169.300 169.300 178.998 -9.698 RESID 9 (E): CA 60.093 60.093 59.859 0.234 RESID 9 (E): CB 28.933 28.933 28.840 0.093 RESID 9 (E): H 8.646 8.646 8.505 0.141 RESID 10 (Q): N 121.225 121.225 118.712 2.513 RESID 10 (Q): HA 3.693 3.693 4.095 -0.402 RESID 10 (Q): C 177.800 177.800 178.151 -0.351 RESID 10 (Q): CA 58.328 58.328 59.073 -0.745 RESID 10 (Q): CB 28.672 28.672 28.416 0.256 RESID 10 (Q): H 7.685 7.685 7.763 -0.078 RESID 11 (M): N 118.608 118.608 116.121 2.487 RESID 11 (M): HA 4.312 4.312 4.643 -0.331 RESID 11 (M): C 178.800 178.800 177.598 1.202 RESID 11 (M): CA 57.764 57.764 57.638 0.126 RESID 11 (M): CB 30.911 30.911 31.739 -0.828 RESID 11 (M): H 8.346 8.346 7.990 0.356 RESID 12 (Q): N 118.886 118.886 117.342 1.544 RESID 12 (Q): HA 4.054 4.054 4.205 -0.151 RESID 12 (Q): C 178.500 178.500 178.153 0.347 RESID 12 (Q): CA 58.776 58.776 57.849 0.927 RESID 12 (Q): CB 28.168 28.168 29.716 -1.548 RESID 12 (Q): H 7.737 7.737 7.693 0.044 RESID 13 (E): N 121.503 121.503 119.926 1.577 RESID 13 (E): HA 4.057 4.057 4.121 -0.064 RESID 13 (E): C 170.100 170.100 179.179 -9.079 RESID 13 (E): CA 59.477 59.477 58.556 0.921 RESID 13 (E): CB 29.118 29.118 29.659 -0.541 RESID 13 (E): H 7.614 7.614 8.047 -0.433 RESID 14 (F): N 119.656 119.656 119.654 0.002 RESID 14 (F): HA 5.120 5.120 4.508 0.612 RESID 14 (F): C 178.400 178.400 176.965 1.435 RESID 14 (F): CA 57.878 57.878 60.100 -2.222 RESID 14 (F): CB 37.830 37.830 38.819 -0.989 RESID 14 (F): H 8.661 8.661 8.937 -0.276 RESID 15 (K): N 121.752 121.752 119.555 2.197 RESID 15 (K): HA 4.030 4.030 2.595 1.435 RESID 15 (K): C 177.600 177.600 177.563 0.037 RESID 15 (K): CA 59.095 59.095 57.973 1.122 RESID 15 (K): CB 32.008 32.008 31.089 0.919 RESID 15 (K): H 8.620 8.620 7.575 1.045 RESID 16 (Q): N 117.648 117.648 118.222 -0.574 RESID 16 (Q): HA 4.132 4.132 3.881 0.251 RESID 16 (Q): C 169.500 169.500 177.802 -8.302 RESID 16 (Q): CA 59.172 59.172 59.008 0.164 RESID 16 (Q): CB 28.548 28.548 28.140 0.408 RESID 16 (Q): H 7.994 7.994 7.252 0.742 RESID 17 (S): N 115.990 115.990 116.593 -0.603 RESID 17 (S): HA 4.353 4.353 4.269 0.084 RESID 17 (S): C 175.100 175.100 176.962 -1.862 RESID 17 (S): CA 61.404 61.404 62.175 -0.771 RESID 17 (S): CB 62.851 62.851 63.014 -0.163 RESID 17 (S): H 8.238 8.238 8.325 -0.087 RESID 18 (F): N 124.236 124.236 119.937 4.299 RESID 18 (F): HA 3.626 3.626 4.948 -1.322 RESID 18 (F): C 177.400 177.400 177.288 0.112 RESID 18 (F): CA 62.408 62.408 58.388 4.020 RESID 18 (F): CB 40.164 40.164 38.075 2.089 RESID 18 (F): H 8.605 8.605 8.064 0.541 RESID 19 (D): N 116.393 116.393 121.867 -5.474 RESID 19 (D): HA 4.297 4.297 4.363 -0.066 RESID 19 (D): C 178.900 178.900 177.738 1.162 RESID 19 (D): CA 57.151 57.151 57.262 -0.111 RESID 19 (D): CB 40.100 40.100 40.119 -0.019 RESID 19 (D): H 8.539 8.539 7.721 0.818 RESID 20 (A): N 121.291 121.291 120.121 1.170 RESID 20 (A): HA 3.865 3.865 3.975 -0.110 RESID 20 (A): C 169.300 169.300 178.851 -9.551 RESID 20 (A): CA 54.443 54.443 54.188 0.255 RESID 20 (A): CB 17.830 17.830 18.563 -0.733 RESID 20 (A): H 7.600 7.600 7.793 -0.193 RESID 21 (F): N 114.007 114.007 114.894 -0.887 RESID 21 (F): HA 4.287 4.287 4.712 -0.425 RESID 21 (F): C 175.000 175.000 175.991 -0.991 RESID 21 (F): CA 59.469 59.469 59.066 0.403 RESID 21 (F): CB 39.508 39.508 40.515 -1.007 RESID 21 (F): H 7.308 7.308 7.899 -0.591 RESID 22 (D): N 122.514 122.514 120.989 1.525 RESID 22 (D): HA 4.402 4.402 4.833 -0.431 RESID 22 (D): C 177.500 177.500 176.940 0.560 RESID 22 (D): CA 52.146 52.146 54.076 -1.930 RESID 22 (D): CB 38.170 38.170 43.021 -4.851 RESID 22 (D): H 7.356 7.356 8.446 -1.090 RESID 23 (G): N 111.760 111.760 110.689 1.071 RESID 23 (G): C 174.300 174.300 174.444 -0.144 RESID 23 (G): CA 47.327 47.327 45.160 2.167 RESID 23 (G): H 7.578 7.578 8.734 -1.156 RESID 24 (N): N 113.459 113.459 118.921 -5.462 RESID 24 (N): HA 4.578 4.578 4.792 -0.214 RESID 24 (N): C 175.100 175.100 175.410 -0.310 RESID 24 (N): CA 50.900 50.900 53.782 -2.882 RESID 24 (N): CB 36.737 36.737 39.904 -3.167 RESID 24 (N): H 7.506 7.506 8.674 -1.168 RESID 25 (H): N 115.226 115.226 118.529 -3.303 RESID 25 (H): HA 4.194 4.194 4.615 -0.421 RESID 25 (H): C 174.100 174.100 175.142 -1.042 RESID 25 (H): CA 56.193 56.193 58.052 -1.859 RESID 25 (H): CB 26.312 26.312 28.617 -2.305 RESID 25 (H): H 7.567 7.567 9.334 -1.767 RESID 26 (D): N 118.449 118.449 119.532 -1.083 RESID 26 (D): HA 4.650 4.650 4.556 0.094 RESID 26 (D): CA 53.145 53.145 55.672 -2.527 RESID 26 (D): CB 40.831 40.831 41.417 -0.586 RESID 26 (D): H 8.209 8.209 8.208 0.001 RESID 27 (G): N 113.412 113.412 106.901 6.511 RESID 27 (G): C 172.600 172.600 173.245 -0.645 RESID 27 (G): CA 45.746 45.746 44.995 0.751 RESID 27 (G): H 10.418 10.418 8.624 1.794 RESID 28 (I): N 117.354 117.354 116.276 1.078 RESID 28 (I): HA 4.773 4.773 4.856 -0.083 RESID 28 (I): C 175.500 175.500 172.995 2.505 RESID 28 (I): CA 58.674 58.674 59.340 -0.666 RESID 28 (I): CB 42.992 42.992 41.193 1.799 RESID 28 (I): H 7.656 7.656 7.616 0.040 RESID 29 (L): N 126.371 126.371 119.888 6.483 RESID 29 (L): HA 5.405 5.405 4.654 0.751 RESID 29 (L): C 176.000 176.000 175.079 0.921 RESID 29 (L): CA 52.435 52.435 52.767 -0.332 RESID 29 (L): CB 41.776 41.776 46.544 -4.768 RESID 29 (L): H 8.920 8.920 8.404 0.516 RESID 30 (D): N 125.973 125.973 122.986 2.987 RESID 30 (D): HA 4.658 4.658 4.682 -0.024 RESID 30 (D): C 174.700 174.700 176.433 -1.733 RESID 30 (D): CA 52.633 52.633 54.101 -1.468 RESID 30 (D): CB 40.606 40.606 43.004 -2.398 RESID 30 (D): H 9.230 9.230 8.150 1.080 RESID 31 (K): N 116.128 116.128 123.361 -7.233 RESID 31 (K): HA 3.583 3.583 3.627 -0.044 RESID 31 (K): C 170.100 170.100 178.018 -7.918 RESID 31 (K): CA 60.769 60.769 59.686 1.083 RESID 31 (K): CB 33.070 33.070 32.803 0.267 RESID 31 (K): H 8.140 8.140 8.707 -0.567 RESID 32 (L): N 120.781 120.781 118.834 1.947 RESID 32 (L): HA 4.126 4.126 4.270 -0.144 RESID 32 (L): C 177.500 177.500 179.665 -2.165 RESID 32 (L): CA 57.668 57.668 57.315 0.353 RESID 32 (L): CB 41.405 41.405 41.027 0.378 RESID 32 (L): H 8.005 8.005 8.202 -0.197 RESID 33 (E): N 124.356 124.356 119.346 5.010 RESID 33 (E): HA 4.113 4.113 4.280 -0.167 RESID 33 (E): CA 59.037 59.037 57.504 1.533 RESID 33 (E): CB 31.189 31.189 28.964 2.225 RESID 33 (E): H 8.790 8.790 8.855 -0.065 RESID 34 (F): N 118.327 118.327 122.385 -4.058 RESID 34 (F): HA 4.300 4.300 4.115 0.185 RESID 34 (F): C 176.500 176.500 176.247 0.253 RESID 34 (F): CA 59.766 59.766 58.933 0.833 RESID 34 (F): CB 36.975 36.975 38.634 -1.659 RESID 34 (F): H 9.487 9.487 8.227 1.260 RESID 35 (R): N 121.806 121.806 119.294 2.512 RESID 35 (R): HA 3.118 3.118 2.940 0.178 RESID 35 (R): C 178.700 178.700 177.455 1.245 RESID 35 (R): CA 59.739 59.739 60.217 -0.478 RESID 35 (R): CB 29.600 29.600 29.393 0.207 RESID 35 (R): H 7.099 7.099 7.972 -0.873 RESID 36 (S): N 115.789 115.789 115.800 -0.011 RESID 36 (S): HA 3.957 3.957 4.038 -0.081 RESID 36 (S): CA 61.673 61.673 61.277 0.396 RESID 36 (S): CB 62.650 62.650 62.962 -0.312 RESID 36 (S): H 7.690 7.690 7.536 0.154 RESID 37 (C): N 123.683 123.683 122.058 1.625 RESID 37 (C): HA 2.067 2.067 2.739 -0.672 RESID 37 (C): CA 61.148 61.148 63.277 -2.129 RESID 37 (C): CB 26.027 26.027 27.266 -1.239 RESID 37 (C): H 7.528 7.528 8.025 -0.497 RESID 38 (L): N 117.642 117.642 118.813 -1.171 RESID 38 (L): HA 3.701 3.701 3.582 0.119 RESID 38 (L): C 170.300 170.300 178.546 -8.246 RESID 38 (L): CA 58.198 58.198 57.630 0.568 RESID 38 (L): CB 41.143 41.143 40.813 0.330 RESID 38 (L): H 7.901 7.901 8.189 -0.288 RESID 39 (S): N 115.268 115.268 115.723 -0.455 RESID 39 (S): HA 4.118 4.118 4.545 -0.427 RESID 39 (S): C 178.300 178.300 177.379 0.921 RESID 39 (S): CA 61.488 61.488 60.715 0.773 RESID 39 (S): CB 62.551 62.551 62.956 -0.405 RESID 39 (S): H 8.344 8.344 8.070 0.274 RESID 40 (S): N 119.842 119.842 117.093 2.749 RESID 40 (S): HA 4.253 4.253 4.300 -0.047 RESID 40 (S): C 175.800 175.800 175.359 0.441 RESID 40 (S): CA 61.687 61.687 60.514 1.173 RESID 40 (S): CB 63.050 63.050 62.983 0.067 RESID 40 (S): H 7.900 7.900 8.156 -0.256 RESID 41 (M): N 117.799 117.799 118.936 -1.137 RESID 41 (M): HA 4.427 4.427 4.498 -0.071 RESID 41 (M): C 176.200 176.200 176.108 0.092 RESID 41 (M): CA 56.154 56.154 55.357 0.797 RESID 41 (M): CB 34.320 34.320 33.761 0.559 RESID 41 (M): H 7.364 7.364 7.591 -0.227 RESID 42 (G): N 107.942 107.942 108.012 -0.070 RESID 42 (G): C 175.100 175.100 173.845 1.255 RESID 42 (G): CA 46.107 46.107 45.471 0.636 RESID 42 (G): H 7.741 7.741 7.857 -0.116 RESID 43 (L): N 118.548 118.548 120.311 -1.763 RESID 43 (L): HA 4.192 4.192 4.810 -0.618 RESID 43 (L): C 176.200 176.200 176.659 -0.459 RESID 43 (L): CA 55.772 55.772 55.797 -0.025 RESID 43 (L): CB 43.192 43.192 43.713 -0.521 RESID 43 (L): H 7.721 7.721 8.268 -0.547 RESID 44 (I): N 112.479 112.479 111.932 0.547 RESID 44 (I): HA 4.327 4.327 4.555 -0.228 RESID 44 (I): C 174.200 174.200 173.844 0.356 RESID 44 (I): CA 58.969 58.969 60.034 -1.065 RESID 44 (I): CB 41.218 41.218 41.626 -0.408 RESID 44 (I): H 7.024 7.024 7.945 -0.921 RESID 45 (D): N 123.389 123.389 119.965 3.424 RESID 45 (D): HA 4.513 4.513 4.992 -0.479 RESID 45 (D): C 176.000 176.000 175.642 0.358 RESID 45 (D): CA 54.284 54.284 52.597 1.687 RESID 45 (D): CB 41.201 41.201 44.767 -3.566 RESID 45 (D): H 8.424 8.424 8.630 -0.206 RESID 46 (I): N 121.098 121.098 120.315 0.783 RESID 46 (I): HA 3.875 3.875 4.264 -0.389 RESID 46 (I): C 175.500 175.500 176.208 -0.708 RESID 46 (I): CA 61.644 61.644 59.257 2.387 RESID 46 (I): CB 38.912 38.912 35.148 3.764 RESID 46 (I): H 7.972 7.972 8.501 -0.529 RESID 47 (D): N 123.479 123.479 122.974 0.505 RESID 47 (D): HA 4.530 4.530 4.338 0.192 RESID 47 (D): C 176.000 176.000 176.815 -0.815 RESID 47 (D): CA 53.801 53.801 56.567 -2.766 RESID 47 (D): CB 41.216 41.216 40.698 0.518 RESID 47 (D): H 8.138 8.138 7.700 0.438 RESID 48 (F): N 122.260 122.260 121.865 0.395 RESID 48 (F): HA 4.534 4.534 4.505 0.029 RESID 48 (F): C 176.400 176.400 174.883 1.517 RESID 48 (F): CA 58.067 58.067 57.919 0.148 RESID 48 (F): CB 39.188 39.188 39.191 -0.003 RESID 48 (F): H 8.174 8.174 8.184 -0.010 RESID 49 (T): N 115.040 115.040 123.037 -7.997 RESID 49 (T): HA 4.188 4.188 4.329 -0.141 RESID 49 (T): C 175.500 175.500 174.533 0.967 RESID 49 (T): CA 62.578 62.578 63.170 -0.592 RESID 49 (T): CB 69.866 69.866 68.007 1.859 RESID 49 (T): H 8.251 8.251 7.922 0.329 RESID 50 (G): N 111.084 111.084 115.999 -4.915 RESID 50 (G): CA 45.502 45.502 45.310 0.191 RESID 50 (G): H 7.848 7.848 7.860 -0.012 RESID 51 (G): N 109.185 109.185 110.606 -1.421 RESID 51 (G): CA 45.027 45.027 44.438 0.590 RESID 51 (G): H 8.053 8.053 8.493 -0.440 RESID 52 (E): N 121.293 121.293 122.442 -1.149 RESID 52 (E): HA 4.180 4.180 4.278 -0.098 RESID 52 (E): C 176.300 176.300 177.067 -0.767 RESID 52 (E): CA 56.886 56.886 56.329 0.557 RESID 52 (E): CB 30.180 30.180 30.394 -0.214 RESID 52 (E): H 8.283 8.283 8.543 -0.260 RESID 53 (D): N 123.950 123.950 118.229 5.721 RESID 53 (D): HA 4.619 4.619 3.968 0.651 RESID 53 (D): C 176.200 176.200 176.819 -0.619 RESID 53 (D): CA 54.205 54.205 56.219 -2.014 RESID 53 (D): CB 41.734 41.734 39.769 1.965 RESID 53 (D): H 8.653 8.653 8.549 0.104 RESID 54 (A): N 125.053 125.053 122.330 2.723 RESID 54 (A): HA 4.090 4.090 3.598 0.492 RESID 54 (A): C 170.500 170.500 178.835 -8.335 RESID 54 (A): CA 55.025 55.025 55.183 -0.158 RESID 54 (A): CB 18.681 18.681 17.949 0.732 RESID 54 (A): H 8.274 8.274 7.813 0.461 RESID 55 (Q): N 119.004 119.004 118.171 0.833 RESID 55 (Q): HA 4.059 4.059 3.907 0.152 RESID 55 (Q): C 178.700 178.700 178.228 0.472 RESID 55 (Q): CA 58.824 58.824 58.681 0.143 RESID 55 (Q): CB 28.216 28.216 28.482 -0.266 RESID 55 (Q): H 8.223 8.223 8.287 -0.064 RESID 56 (Y): N 120.546 120.546 116.770 3.776 RESID 56 (Y): HA 4.151 4.151 4.409 -0.258 RESID 56 (Y): C 176.600 176.600 177.182 -0.582 RESID 56 (Y): CA 60.802 60.802 58.366 2.436 RESID 56 (Y): CB 37.560 37.560 37.703 -0.143 RESID 56 (Y): H 8.210 8.210 7.560 0.650 RESID 57 (D): N 119.988 119.988 122.323 -2.335 RESID 57 (D): HA 3.835 3.835 3.917 -0.082 RESID 57 (D): C 178.100 178.100 177.389 0.711 RESID 57 (D): CA 58.013 58.013 57.529 0.484 RESID 57 (D): CB 40.070 40.070 40.630 -0.560 RESID 57 (D): H 8.399 8.399 7.915 0.484 RESID 58 (A): N 120.051 120.051 121.451 -1.400 RESID 58 (A): HA 4.055 4.055 4.022 0.033 RESID 58 (A): C 170.300 170.300 180.157 -9.857 RESID 58 (A): CA 55.069 55.069 55.008 0.061 RESID 58 (A): CB 17.960 17.960 18.349 -0.389 RESID 58 (A): H 7.311 7.311 7.790 -0.479 RESID 59 (I): N 120.713 120.713 119.102 1.611 RESID 59 (I): HA 3.673 3.673 3.645 0.028 RESID 59 (I): C 177.900 177.900 177.600 0.300 RESID 59 (I): CA 65.433 65.433 65.248 0.185 RESID 59 (I): CB 38.891 38.891 37.980 0.911 RESID 59 (I): H 7.491 7.491 7.225 0.266 RESID 60 (Y): N 120.054 120.054 120.408 -0.354 RESID 60 (Y): HA 3.616 3.616 3.919 -0.303 RESID 60 (Y): C 178.300 178.300 177.869 0.431 RESID 60 (Y): CA 62.789 62.789 61.851 0.938 RESID 60 (Y): CB 37.908 37.908 38.498 -0.590 RESID 60 (Y): H 8.579 8.579 8.862 -0.283 RESID 61 (N): N 118.196 118.196 117.376 0.820 RESID 61 (N): HA 4.069 4.069 4.204 -0.135 RESID 61 (N): C 177.400 177.400 178.047 -0.647 RESID 61 (N): CA 56.137 56.137 56.253 -0.116 RESID 61 (N): CB 37.892 37.892 37.907 -0.015 RESID 61 (N): H 8.423 8.423 8.682 -0.259 RESID 62 (N): N 119.601 119.601 116.892 2.709 RESID 62 (N): HA 4.386 4.386 4.482 -0.096 RESID 62 (N): CA 55.792 55.792 55.305 0.487 RESID 62 (N): CB 38.785 38.785 38.660 0.125 RESID 62 (N): H 7.842 7.842 7.485 0.357 RESID 63 (V): N 119.736 119.736 115.319 4.417 RESID 63 (V): HA 3.578 3.578 4.072 -0.494 RESID 63 (V): CA 65.435 65.435 63.978 1.457 RESID 63 (V): CB 31.940 31.940 31.937 0.003 RESID 63 (V): H 8.236 8.236 7.734 0.502 RESID 64 (T): N 106.873 106.873 111.886 -5.013 RESID 64 (T): HA 3.741 3.741 4.273 -0.532 RESID 64 (T): C 176.700 176.700 174.866 1.834 RESID 64 (T): CA 63.553 63.553 60.585 2.968 RESID 64 (T): CB 69.964 69.964 70.962 -0.998 RESID 64 (T): H 7.489 7.489 7.208 0.281 RESID 65 (K): N 117.048 117.048 119.268 -2.220 RESID 65 (K): HA 3.834 3.834 4.291 -0.457 RESID 65 (K): C 176.900 176.900 176.908 -0.008 RESID 65 (K): CA 57.080 57.080 56.525 0.555 RESID 65 (K): CB 30.114 30.114 32.502 -2.388 RESID 65 (K): H 7.486 7.486 8.425 -0.939 RESID 66 (G): N 105.864 105.864 107.855 -1.991 RESID 66 (G): C 175.300 175.300 173.549 1.751 RESID 66 (G): CA 45.113 45.113 44.764 0.349 RESID 66 (G): H 7.916 7.916 7.388 0.528 RESID 67 (E): N 120.432 120.432 122.969 -2.537 RESID 67 (E): HA 4.199 4.199 4.179 0.020 RESID 67 (E): C 175.900 175.900 175.584 0.316 RESID 67 (E): CA 56.148 56.148 55.836 0.312 RESID 67 (E): CB 30.096 30.096 28.959 1.137 RESID 67 (E): H 7.497 7.497 8.343 -0.846 RESID 68 (N): N 119.053 119.053 123.411 -4.358 RESID 68 (N): HA 4.684 4.684 4.316 0.368 RESID 68 (N): C 174.600 174.600 175.336 -0.736 RESID 68 (N): CA 53.020 53.020 54.223 -1.203 RESID 68 (N): CB 37.355 37.355 39.002 -1.647 RESID 68 (N): H 8.575 8.575 7.942 0.633 RESID 69 (G): N 110.097 110.097 110.715 -0.618 RESID 69 (G): C 171.800 171.800 173.151 -1.351 RESID 69 (G): CA 43.903 43.903 44.575 -0.672 RESID 69 (G): H 7.195 7.195 8.176 -0.981 RESID 70 (V): N 121.816 121.816 123.889 -2.073 RESID 70 (V): HA 3.542 3.542 4.134 -0.592 RESID 70 (V): C 175.200 175.200 174.971 0.229 RESID 70 (V): CA 62.807 62.807 61.017 1.790 RESID 70 (V): CB 32.625 32.625 32.997 -0.372 RESID 70 (V): H 9.166 9.166 8.349 0.817 RESID 71 (S): N 124.469 124.469 124.351 0.118 RESID 71 (S): HA 4.719 4.719 4.509 0.210 RESID 71 (S): C 174.700 174.700 175.719 -1.019 RESID 71 (S): CA 56.645 56.645 57.100 -0.455 RESID 71 (S): CB 65.072 65.072 64.456 0.616 RESID 71 (S): H 8.748 8.748 7.971 0.777 RESID 72 (F): N 123.011 123.011 122.843 0.168 RESID 72 (F): HA 3.637 3.637 4.452 -0.815 RESID 72 (F): C 176.800 176.800 177.025 -0.225 RESID 72 (F): CA 61.722 61.722 59.958 1.764 RESID 72 (F): CB 38.009 38.009 38.091 -0.082 RESID 72 (F): H 9.167 9.167 8.908 0.259 RESID 73 (D): N 116.787 116.787 120.019 -3.232 RESID 73 (D): HA 3.941 3.941 4.214 -0.273 RESID 73 (D): C 178.900 178.900 178.680 0.220 RESID 73 (D): CA 57.564 57.564 56.448 1.116 RESID 73 (D): CB 40.400 40.400 39.659 0.741 RESID 73 (D): H 8.256 8.256 7.290 0.966 RESID 74 (N): N 119.445 119.445 118.202 1.243 RESID 74 (N): HA 4.452 4.452 4.475 -0.023 RESID 74 (N): C 177.600 177.600 177.379 0.221 RESID 74 (N): CA 55.282 55.282 55.444 -0.162 RESID 74 (N): CB 37.071 37.071 38.438 -1.367 RESID 74 (N): H 7.566 7.566 7.733 -0.167 RESID 75 (Y): N 125.730 125.730 122.998 2.732 RESID 75 (Y): HA 3.835 3.835 4.153 -0.318 RESID 75 (Y): C 176.200 176.200 177.366 -1.166 RESID 75 (Y): CA 62.040 62.040 61.851 0.189 RESID 75 (Y): CB 38.956 38.956 38.528 0.428 RESID 75 (Y): H 8.566 8.566 8.671 -0.105 RESID 76 (V): N 119.563 119.563 118.407 1.156 RESID 76 (V): HA 2.514 2.514 3.711 -1.197 RESID 76 (V): C 177.100 177.100 178.553 -1.453 RESID 76 (V): CA 66.698 66.698 65.674 1.024 RESID 76 (V): CB 31.477 31.477 31.122 0.355 RESID 76 (V): H 8.183 8.183 8.213 -0.030 RESID 77 (Q): N 116.604 116.604 121.155 -4.551 RESID 77 (Q): HA 3.666 3.666 3.956 -0.290 RESID 77 (Q): C 177.700 177.700 177.676 0.024 RESID 77 (Q): CA 58.942 58.942 59.327 -0.385 RESID 77 (Q): CB 28.026 28.026 28.715 -0.689 RESID 77 (Q): H 7.252 7.252 8.147 -0.895 RESID 78 (Y): N 119.637 119.637 120.075 -0.438 RESID 78 (Y): HA 4.089 4.089 4.286 -0.197 RESID 78 (Y): C 177.300 177.300 177.735 -0.435 RESID 78 (Y): CA 61.104 61.104 61.119 -0.015 RESID 78 (Y): CB 38.676 38.676 38.588 0.088 RESID 78 (Y): H 7.546 7.546 7.830 -0.284 RESID 79 (M): N 117.108 117.108 118.795 -1.687 RESID 79 (M): HA 3.733 3.733 4.168 -0.435 RESID 79 (M): C 169.500 169.500 177.387 -7.887 RESID 79 (M): CA 55.881 55.881 56.561 -0.680 RESID 79 (M): CB 31.061 31.061 32.606 -1.545 RESID 79 (M): H 8.167 8.167 8.633 -0.466 RESID 80 (K): N 120.568 120.568 117.504 3.064 RESID 80 (K): HA 3.958 3.958 4.047 -0.089 RESID 80 (K): C 178.100 178.100 178.464 -0.364 RESID 80 (K): CA 58.844 58.844 58.813 0.031 RESID 80 (K): CB 32.027 32.027 31.745 0.282 RESID 80 (K): H 8.287 8.287 8.222 0.065 RESID 81 (E): N 119.434 119.434 121.035 -1.601 RESID 81 (E): HA 3.987 3.987 4.073 -0.086 RESID 81 (E): C 178.400 178.400 178.800 -0.400 RESID 81 (E): CA 58.205 58.205 59.018 -0.813 RESID 81 (E): CB 29.297 29.297 29.512 -0.214 RESID 81 (E): H 7.466 7.466 7.507 -0.041 RESID 82 (K): N 119.075 119.075 117.920 1.155 RESID 82 (K): HA 3.944 3.944 4.198 -0.254 RESID 82 (K): CA 56.567 56.567 57.542 -0.975 RESID 82 (K): CB 31.055 31.055 31.672 -0.617 RESID 82 (K): H 7.665 7.665 7.516 0.149 RESID 83 (N): N 118.984 118.984 118.352 0.632 RESID 83 (N): HA 4.533 4.533 4.510 0.023 RESID 83 (N): C 177.400 177.400 177.169 0.231 RESID 83 (N): CA 54.286 54.286 56.339 -2.053 RESID 83 (N): CB 39.094 39.094 38.754 0.340 RESID 83 (N): H 7.873 7.873 8.078 -0.205 RESID 84 (D): N 121.016 121.016 119.008 2.008 RESID 84 (D): HA 4.482 4.482 4.574 -0.092 RESID 84 (D): CA 54.956 54.956 55.829 -0.873 RESID 84 (D): CB 40.994 40.994 41.282 -0.288 RESID 84 (D): H 7.934 7.934 7.809 0.125 RESID 85 (E): N 120.466 120.466 118.243 2.223 RESID 85 (E): HA 4.107 4.107 4.202 -0.095 RESID 85 (E): CA 56.722 56.722 56.730 -0.008 RESID 85 (E): CB 30.231 30.231 29.247 0.984 RESID 85 (E): H 7.866 7.866 7.611 0.255 RESID 86 (N): N 120.117 120.117 119.934 0.183 RESID 86 (N): HA 4.752 4.752 4.789 -0.037 RESID 86 (N): CA 51.239 51.239 52.319 -1.080 RESID 86 (N): CB 38.680 38.680 38.959 -0.279 RESID 86 (N): H 8.025 8.025 7.837 0.188 RESID 87 (P): HA 4.358 4.358 4.627 -0.269 RESID 87 (P): CA 62.726 62.726 62.256 0.470 RESID 87 (P): CB 31.865 31.865 32.432 -0.567 RESID 88 (S): N 117.728 117.728 115.885 1.843 RESID 88 (S): CA 56.104 56.104 57.478 -1.374 RESID 88 (S): CB 63.529 63.529 62.845 0.684 RESID 88 (S): H 8.127 8.127 8.335 -0.208 RESID 89 (P): HA 4.118 4.118 4.434 -0.316 RESID 89 (P): C 178.100 178.100 176.755 1.345 RESID 89 (P): CA 65.267 65.267 63.158 2.109 RESID 89 (P): CB 31.768 31.768 30.943 0.825 RESID 90 (E): N 118.598 118.598 120.294 -1.696 RESID 90 (E): HA 4.013 4.013 4.123 -0.110 RESID 90 (E): C 178.500 178.500 178.290 0.210 RESID 90 (E): CA 59.204 59.204 58.555 0.649 RESID 90 (E): CB 29.188 29.188 28.521 0.666 RESID 90 (E): H 8.457 8.457 8.286 0.171 RESID 91 (Q): N 120.629 120.629 118.849 1.780 RESID 91 (Q): HA 4.060 4.060 4.329 -0.269 RESID 91 (Q): C 178.200 178.200 178.676 -0.476 RESID 91 (Q): CA 57.928 57.928 58.343 -0.415 RESID 91 (Q): CB 28.938 28.938 28.483 0.455 RESID 91 (Q): H 7.823 7.823 7.612 0.211 RESID 92 (L): N 120.262 120.262 119.744 0.518 RESID 92 (L): HA 3.701 3.701 4.007 -0.306 RESID 92 (L): C 177.700 177.700 178.036 -0.336 RESID 92 (L): CA 57.184 57.184 57.878 -0.694 RESID 92 (L): CB 41.137 41.137 41.743 -0.606 RESID 92 (L): H 7.962 7.962 8.009 -0.047 RESID 93 (N): N 117.378 117.378 116.485 0.893 RESID 93 (N): HA 4.401 4.401 4.867 -0.466 RESID 93 (N): C 177.600 177.600 177.807 -0.207 RESID 93 (N): CA 56.630 56.630 56.261 0.369 RESID 93 (N): CB 38.732 38.732 38.269 0.463 RESID 93 (N): H 8.258 8.258 8.327 -0.069 RESID 94 (E): N 120.196 120.196 121.624 -1.428 RESID 94 (E): HA 4.032 4.032 4.245 -0.213 RESID 94 (E): C 178.800 178.800 179.040 -0.240 RESID 94 (E): CA 59.097 59.097 59.203 -0.106 RESID 94 (E): CB 29.446 29.446 29.889 -0.443 RESID 94 (E): H 7.732 7.732 7.764 -0.032 RESID 95 (I): N 120.690 120.690 120.695 -0.005 RESID 95 (I): HA 3.746 3.746 3.787 -0.041 RESID 95 (I): C 178.500 178.500 178.177 0.323 RESID 95 (I): CA 64.361 64.361 62.888 1.473 RESID 95 (I): CB 38.351 38.351 36.618 1.733 RESID 95 (I): H 7.655 7.655 8.556 -0.900 RESID 96 (F): N 119.593 119.593 118.526 1.067 RESID 96 (F): HA 4.208 4.208 3.947 0.261 RESID 96 (F): C 177.500 177.500 177.968 -0.468 RESID 96 (F): CA 58.841 58.841 62.044 -3.203 RESID 96 (F): CB 37.592 37.592 37.836 -0.244 RESID 96 (F): H 8.372 8.372 8.680 -0.308 RESID 97 (S): N 113.979 113.979 112.625 1.354 RESID 97 (S): HA 4.131 4.131 4.445 -0.314 RESID 97 (S): C 175.900 175.900 174.943 0.957 RESID 97 (S): CA 61.348 61.348 60.583 0.765 RESID 97 (S): CB 63.133 63.133 63.044 0.089 RESID 97 (S): H 8.066 8.066 8.025 0.041 RESID 98 (T): N 114.590 114.590 116.901 -2.311 RESID 98 (T): HA 4.218 4.218 4.307 -0.089 RESID 98 (T): C 176.000 176.000 175.458 0.542 RESID 98 (T): CA 64.178 64.178 65.205 -1.027 RESID 98 (T): CB 69.359 69.359 69.683 -0.324 RESID 98 (T): H 7.558 7.558 7.631 -0.073 RESID 99 (I): N 119.971 119.971 116.078 3.893 RESID 99 (I): HA 4.022 4.022 4.308 -0.286 RESID 99 (I): C 176.200 176.200 177.333 -1.133 RESID 99 (I): CA 62.832 62.832 62.593 0.239 RESID 99 (I): CB 38.723 38.723 38.168 0.555 RESID 99 (I): H 7.710 7.710 8.161 -0.451 RESID 100 (A): N 124.270 124.270 122.023 2.247 RESID 100 (A): HA 4.118 4.118 4.046 0.072 RESID 100 (A): CA 52.661 52.661 52.467 0.194 RESID 100 (A): CB 18.923 18.923 17.493 1.430 RESID 100 (A): H 8.022 8.022 7.815 0.207 RESID 101 (A): N 121.274 121.274 122.900 -1.626 RESID 101 (A): HA 4.109 4.109 4.027 0.082 RESID 101 (A): CA 53.408 53.408 54.455 -1.047 RESID 101 (A): CB 18.232 18.232 18.619 -0.387 RESID 101 (A): H 7.453 7.453 7.762 -0.309 RESID 102 (G): N 108.895 108.895 104.699 4.196 RESID 102 (G): C 174.400 174.400 173.855 0.545 RESID 102 (G): CA 45.494 45.494 44.991 0.503 RESID 102 (G): H 8.505 8.505 8.064 0.441 RESID 103 (K): N 120.273 120.273 120.838 -0.565 RESID 103 (K): HA 4.492 4.492 4.812 -0.320 RESID 103 (K): C 176.400 176.400 175.609 0.791 RESID 103 (K): CA 55.928 55.928 54.137 1.791 RESID 103 (K): CB 33.927 33.927 34.127 -0.200 RESID 103 (K): H 7.840 7.840 7.633 0.207 RESID 104 (D): N 120.706 120.706 117.703 3.003 RESID 104 (D): HA 4.499 4.499 4.898 -0.399 RESID 104 (D): C 175.300 175.300 175.501 -0.201 RESID 104 (D): CA 54.989 54.989 55.197 -0.208 RESID 104 (D): CB 41.292 41.292 42.678 -1.386 RESID 104 (D): H 8.533 8.533 8.611 -0.078 RESID 105 (S): N 111.957 111.957 116.169 -4.212 RESID 105 (S): HA 4.798 4.798 5.339 -0.541 RESID 105 (S): C 174.400 174.400 173.896 0.504 RESID 105 (S): CA 57.085 57.085 57.060 0.025 RESID 105 (S): CB 64.825 64.825 66.386 -1.561 RESID 105 (S): H 7.593 7.593 7.918 -0.325 RESID 106 (I): N 117.998 117.998 121.953 -3.955 RESID 106 (I): HA 4.881 4.881 4.609 0.272 RESID 106 (I): CA 58.828 58.828 60.390 -1.562 RESID 106 (I): CB 41.368 41.368 41.117 0.251 RESID 106 (I): H 8.603 8.603 9.273 -0.670 RESID 107 (T): HA 4.861 4.861 4.880 -0.019 RESID 107 (T): CA 59.889 59.889 59.961 -0.072 RESID 107 (T): CB 72.297 72.297 71.416 0.881 RESID 108 (E): N 122.308 122.308 121.166 1.142 RESID 108 (E): HA 3.977 3.977 4.050 -0.073 RESID 108 (E): CA 60.890 60.890 60.725 0.165 RESID 108 (E): CB 29.526 29.526 29.240 0.286 RESID 108 (E): H 9.466 9.466 9.030 0.436 RESID 109 (T): N 115.054 115.054 110.343 4.711 RESID 109 (T): HA 3.996 3.996 4.125 -0.129 RESID 109 (T): CA 66.447 66.447 64.162 2.285 RESID 109 (T): CB 68.440 68.440 68.442 -0.002 RESID 109 (T): H 8.056 8.056 8.058 -0.002 RESID 110 (D): N 122.782 122.782 120.990 1.792 RESID 110 (D): HA 4.239 4.239 4.565 -0.326 RESID 110 (D): CA 57.660 57.660 56.504 1.156 RESID 110 (D): CB 41.009 41.009 41.456 -0.447 RESID 110 (D): H 7.724 7.724 7.851 -0.127 RESID 111 (M): N 118.815 118.815 117.657 1.158 RESID 111 (M): HA 3.697 3.697 4.307 -0.610 RESID 111 (M): CA 60.349 60.349 58.359 1.990 RESID 111 (M): CB 34.330 34.330 33.360 0.970 RESID 111 (M): H 7.838 7.838 7.794 0.044 RESID 112 (Q): N 119.936 119.936 120.269 -0.333 RESID 112 (Q): HA 4.003 4.003 3.992 0.011 RESID 112 (Q): CA 58.941 58.941 58.751 0.190 RESID 112 (Q): CB 28.308 28.308 28.172 0.136 RESID 112 (Q): H 8.306 8.306 8.438 -0.132 RESID 113 (K): N 122.060 122.060 118.199 3.861 RESID 113 (K): HA 3.978 3.978 4.153 -0.175 RESID 113 (K): CA 58.991 58.991 57.933 1.058 RESID 113 (K): CB 32.169 32.169 32.276 -0.107 RESID 113 (K): H 8.372 8.372 7.692 0.680 RESID 114 (A): N 119.673 119.673 121.858 -2.185 RESID 114 (A): HA 4.253 4.253 4.397 -0.144 RESID 114 (A): C 177.400 177.400 177.577 -0.177 RESID 114 (A): CA 52.116 52.116 51.984 0.132 RESID 114 (A): CB 19.202 19.202 17.862 1.340 RESID 114 (A): H 7.403 7.403 7.544 -0.141 RESID 115 (G): N 131.200 131.200 106.438 24.762 RESID 115 (G): C 175.300 175.300 174.340 0.960 RESID 115 (G): CA 45.484 45.484 45.295 0.189 RESID 115 (G): H 7.735 7.735 7.465 0.270 RESID 116 (M): N 118.811 118.811 118.823 -0.012 RESID 116 (M): HA 4.225 4.225 4.556 -0.331 RESID 116 (M): C 175.600 175.600 175.538 0.062 RESID 116 (M): CA 56.950 56.950 55.133 1.817 RESID 116 (M): CB 33.851 33.851 33.729 0.122 RESID 116 (M): H 7.489 7.489 7.520 -0.031 RESID 117 (S): N 118.393 118.393 116.075 2.318 RESID 117 (S): HA 4.374 4.374 4.650 -0.276 RESID 117 (S): C 174.800 174.800 175.413 -0.613 RESID 117 (S): CA 56.930 56.930 56.100 0.830 RESID 117 (S): CB 65.623 65.623 65.847 -0.224 RESID 117 (S): H 8.537 8.537 8.576 -0.039 RESID 118 (A): N 124.185 124.185 127.967 -3.782 RESID 118 (A): HA 3.946 3.946 3.992 -0.046 RESID 118 (A): C 170.200 170.200 179.156 -8.956 RESID 118 (A): CA 55.627 55.627 55.540 0.087 RESID 118 (A): CB 17.964 17.964 18.757 -0.793 RESID 118 (A): H 8.824 8.824 8.940 -0.116 RESID 119 (E): N 117.484 117.484 117.557 -0.073 RESID 119 (E): HA 3.954 3.954 3.991 -0.037 RESID 119 (E): C 169.700 169.700 179.109 -9.409 RESID 119 (E): CA 60.016 60.016 59.335 0.681 RESID 119 (E): CB 28.990 28.990 28.843 0.147 RESID 119 (E): H 8.747 8.747 8.862 -0.115 RESID 120 (Q): N 121.575 121.575 117.981 3.594 RESID 120 (Q): HA 3.932 3.932 4.242 -0.310 RESID 120 (Q): C 177.900 177.900 178.347 -0.447 RESID 120 (Q): CA 59.022 59.022 58.189 0.833 RESID 120 (Q): CB 28.870 28.870 29.396 -0.526 RESID 120 (Q): H 7.716 7.716 7.646 0.070 RESID 121 (I): N 120.829 120.829 121.403 -0.574 RESID 121 (I): HA 3.511 3.511 3.595 -0.084 RESID 121 (I): CA 65.948 65.948 65.479 0.469 RESID 121 (I): CB 38.026 38.026 37.792 0.234 RESID 121 (I): H 8.282 8.282 8.471 -0.189 RESID 122 (E): N 119.183 119.183 117.323 1.860 RESID 122 (E): HA 3.760 3.760 4.077 -0.317 RESID 122 (E): C 178.900 178.900 178.810 0.090 RESID 122 (E): CA 59.188 59.188 57.861 1.327 RESID 122 (E): CB 28.963 28.963 28.794 0.169 RESID 122 (E): H 8.192 8.192 8.661 -0.469 RESID 123 (Y): N 120.766 120.766 121.763 -0.997 RESID 123 (Y): HA 4.010 4.010 4.236 -0.226 RESID 123 (Y): C 177.700 177.700 177.382 0.318 RESID 123 (Y): CA 61.797 61.797 61.590 0.207 RESID 123 (Y): CB 37.919 37.919 38.616 -0.697 RESID 123 (Y): H 7.637 7.637 7.653 -0.016 RESID 124 (V): N 122.269 122.269 118.920 3.349 RESID 124 (V): HA 3.139 3.139 3.518 -0.379 RESID 124 (V): C 170.900 170.900 178.120 -7.220 RESID 124 (V): CA 67.172 67.172 66.539 0.633 RESID 124 (V): CB 31.308 31.308 30.753 0.555 RESID 124 (V): H 7.976 7.976 8.246 -0.270 RESID 125 (K): N 117.140 117.140 117.413 -0.273 RESID 125 (K): HA 3.189 3.189 3.922 -0.733 RESID 125 (K): CA 58.878 58.878 59.107 -0.229 RESID 125 (K): CB 32.179 32.179 32.207 -0.028 RESID 125 (K): H 7.967 7.967 8.096 -0.129 RESID 126 (A): N 118.076 118.076 118.853 -0.777 RESID 126 (A): HA 4.174 4.174 4.382 -0.208 RESID 126 (A): C 178.500 178.500 177.779 0.721 RESID 126 (A): CA 52.910 52.910 53.297 -0.387 RESID 126 (A): CB 19.425 19.425 19.303 0.121 RESID 126 (A): H 7.386 7.386 7.541 -0.155 RESID 127 (N): N 114.608 114.608 116.443 -1.835 RESID 127 (N): HA 4.647 4.647 4.709 -0.062 RESID 127 (N): C 173.900 173.900 175.241 -1.341 RESID 127 (N): CA 54.749 54.749 53.570 1.179 RESID 127 (N): CB 41.696 41.696 40.630 1.066 RESID 127 (N): H 7.276 7.276 7.755 -0.479 RESID 128 (L): N 122.909 122.909 121.503 1.406 RESID 128 (L): HA 4.529 4.529 4.779 -0.250 RESID 128 (L): CA 53.867 53.867 52.389 1.478 RESID 128 (L): CB 41.539 41.539 42.438 -0.899 RESID 128 (L): H 7.985 7.985 8.038 -0.053 RESID 129 (P): HA 4.448 4.448 4.494 -0.046 RESID 129 (P): C 177.500 177.500 175.925 1.575 RESID 129 (P): CA 62.193 62.193 62.861 -0.668 RESID 129 (P): CB 32.142 32.142 32.299 -0.157 RESID 130 (Q): N 122.257 122.257 122.938 -0.681 RESID 130 (Q): HA 4.110 4.110 3.907 0.203 RESID 130 (Q): CA 56.201 56.201 55.782 0.419 RESID 130 (Q): CB 30.013 30.013 29.088 0.925 RESID 130 (Q): H 8.493 8.493 8.520 -0.027 RESID 131 (K): N 125.905 125.905 123.743 2.162 RESID 131 (K): HA 4.181 4.181 4.620 -0.439 RESID 131 (K): C 176.400 176.400 177.555 -1.155 RESID 131 (K): CA 56.137 56.137 54.284 1.853 RESID 131 (K): CB 35.078 35.078 32.455 2.623 RESID 131 (K): H 8.180 8.180 7.932 0.248 RESID 132 (G): N 123.073 123.073 108.445 14.628 RESID 132 (G): H 8.071 8.071 8.569 -0.498 RESID 133 (D): CA 54.013 54.013 53.540 0.473 RESID 133 (D): CB 40.622 40.622 40.523 0.099 RESID 134 (G): N 108.689 108.689 108.142 0.547 RESID 134 (G): CA 45.194 45.194 44.513 0.681 RESID 134 (G): H 7.729 7.729 7.728 0.001 RESID 135 (Y): HA 4.723 4.723 5.372 -0.649 RESID 135 (Y): C 175.300 175.300 174.893 0.407 RESID 135 (Y): CA 58.138 58.138 56.109 2.029 RESID 135 (Y): CB 40.943 40.943 41.752 -0.808 RESID 136 (D): N 122.768 122.768 123.460 -0.692 RESID 136 (D): HA 4.547 4.547 5.053 -0.506 RESID 136 (D): C 175.100 175.100 177.072 -1.972 RESID 136 (D): CA 52.882 52.882 54.310 -1.428 RESID 136 (D): CB 41.308 41.308 41.361 -0.053 RESID 136 (D): H 8.737 8.737 8.882 -0.145 RESID 137 (Y): N 124.052 124.052 123.737 0.315 RESID 137 (Y): HA 4.218 4.218 4.361 -0.143 RESID 137 (Y): C 176.000 176.000 175.432 0.568 RESID 137 (Y): CA 58.786 58.786 60.132 -1.346 RESID 137 (Y): CB 38.481 38.481 37.815 0.666 RESID 137 (Y): H 7.526 7.526 8.232 -0.706 RESID 138 (A): N 124.484 124.484 122.027 2.457 RESID 138 (A): HA 3.867 3.867 3.629 0.238 RESID 138 (A): CA 54.520 54.520 53.948 0.572 RESID 138 (A): CB 18.142 18.142 17.375 0.767 RESID 138 (A): H 7.839 7.839 8.144 -0.305 RESID 139 (A): N 119.418 119.418 121.880 -2.462 RESID 139 (A): HA 4.070 4.070 4.066 0.004 RESID 139 (A): CA 53.304 53.304 54.969 -1.665 RESID 139 (A): CB 18.856 18.856 18.389 0.467 RESID 139 (A): H 7.632 7.632 7.785 -0.153 RESID 140 (W): N 119.411 119.411 120.895 -1.484 RESID 140 (W): HA 4.443 4.443 4.350 0.093 RESID 140 (W): C 169.900 169.900 178.482 -8.582 RESID 140 (W): CA 58.403 58.403 60.505 -2.102 RESID 140 (W): CB 30.053 30.053 29.571 0.482 RESID 140 (W): H 7.618 7.618 7.564 0.054 RESID 141 (V): N 119.003 119.003 117.308 1.695 RESID 141 (V): HA 3.788 3.788 3.241 0.547 RESID 141 (V): C 177.600 177.600 176.977 0.623 RESID 141 (V): CA 62.843 62.843 65.188 -2.345 RESID 141 (V): CB 32.438 32.438 30.922 1.516 RESID 141 (V): H 7.715 7.715 7.952 -0.237 RESID 142 (K): N 123.396 123.396 118.790 4.606 RESID 142 (K): HA 4.183 4.183 4.203 -0.020 RESID 142 (K): CA 56.610 56.610 57.336 -0.726 RESID 142 (K): CB 32.952 32.952 33.342 -0.390 RESID 142 (K): H 7.655 7.655 7.805 -0.150 RESID 143 (T): N 114.838 114.838 112.457 2.381 RESID 143 (T): HA 4.262 4.262 4.346 -0.084 RESID 143 (T): CA 61.601 61.601 62.242 -0.641 RESID 143 (T): CB 69.843 69.843 71.166 -1.323 RESID 143 (T): H 7.904 7.904 7.780 0.124 N HA C CA CB H RESID 3 (S): 4.140 ----- 1.020 -4.111 0.919 -1.028 RESID 4 (S): -5.273 -0.256 0.196 0.162 -0.153 0.331 RESID 5 (G): -0.449 ----- 2.001 -0.119 ----- -0.384 RESID 6 (V): 0.349 -0.011 ----- 0.262 0.390 0.380 RESID 7 (T): 0.114 -0.292 ----- 2.029 -0.321 0.236 RESID 8 (A): -0.430 -0.167 ----- 0.306 -0.895 -0.001 RESID 9 (E): 0.646 0.006 -9.698 0.234 0.093 0.141 RESID 10 (Q): 2.513 -0.402 -0.351 -0.745 0.256 -0.078 RESID 11 (M): 2.487 -0.331 1.202 0.126 -0.828 0.356 RESID 12 (Q): 1.544 -0.151 0.347 0.927 -1.548 0.044 RESID 13 (E): 1.577 -0.064 -9.079 0.921 -0.541 -0.433 RESID 14 (F): 0.002 0.612 1.435 -2.222 -0.989 -0.276 RESID 15 (K): 2.197 1.435 0.037 1.122 0.919 1.045 RESID 16 (Q): -0.574 0.251 -8.302 0.164 0.408 0.742 RESID 17 (S): -0.603 0.084 -1.862 -0.771 -0.163 -0.087 RESID 18 (F): 4.299 -1.322 0.112 4.020 2.089 0.541 RESID 19 (D): -5.474 -0.066 1.162 -0.111 -0.019 0.818 RESID 20 (A): 1.170 -0.110 -9.551 0.255 -0.733 -0.193 RESID 21 (F): -0.887 -0.425 -0.991 0.403 -1.007 -0.591 RESID 22 (D): 1.525 -0.431 0.560 -1.930 -4.851 -1.090 RESID 23 (G): 1.071 ----- -0.144 2.167 ----- -1.156 RESID 24 (N): -5.462 -0.214 -0.310 -2.882 -3.167 -1.168 RESID 25 (H): -3.303 -0.421 -1.042 -1.859 -2.305 -1.767 RESID 26 (D): -1.083 0.094 ----- -2.527 -0.586 0.001 RESID 27 (G): 6.511 ----- -0.645 0.751 ----- 1.794 RESID 28 (I): 1.078 -0.083 2.505 -0.666 1.799 0.040 RESID 29 (L): 6.483 0.751 0.921 -0.332 -4.768 0.516 RESID 30 (D): 2.987 -0.024 -1.733 -1.468 -2.398 1.080 RESID 31 (K): -7.233 -0.044 -7.918 1.083 0.267 -0.567 RESID 32 (L): 1.947 -0.144 -2.165 0.353 0.378 -0.197 RESID 33 (E): 5.010 -0.167 ----- 1.533 2.225 -0.065 RESID 34 (F): -4.058 0.185 0.253 0.833 -1.659 1.260 RESID 35 (R): 2.512 0.178 1.245 -0.478 0.207 -0.873 RESID 36 (S): -0.011 -0.081 ----- 0.396 -0.312 0.154 RESID 37 (C): 1.625 -0.672 ----- -2.129 -1.239 -0.497 RESID 38 (L): -1.171 0.119 -8.246 0.568 0.330 -0.288 RESID 39 (S): -0.455 -0.427 0.921 0.773 -0.405 0.274 RESID 40 (S): 2.749 -0.047 0.441 1.173 0.067 -0.256 RESID 41 (M): -1.137 -0.071 0.092 0.797 0.559 -0.227 RESID 42 (G): -0.070 ----- 1.255 0.636 ----- -0.116 RESID 43 (L): -1.763 -0.618 -0.459 -0.025 -0.521 -0.547 RESID 44 (I): 0.547 -0.228 0.356 -1.065 -0.408 -0.921 RESID 45 (D): 3.424 -0.479 0.358 1.687 -3.566 -0.206 RESID 46 (I): 0.783 -0.389 -0.708 2.387 3.764 -0.529 RESID 47 (D): 0.505 0.192 -0.815 -2.766 0.518 0.438 RESID 48 (F): 0.395 0.029 1.517 0.148 -0.003 -0.010 RESID 49 (T): -7.997 -0.141 0.967 -0.592 1.859 0.329 RESID 50 (G): -4.915 ----- ----- 0.191 ----- -0.012 RESID 51 (G): -1.421 ----- ----- 0.590 ----- -0.440 RESID 52 (E): -1.149 -0.098 -0.767 0.557 -0.214 -0.260 RESID 53 (D): 5.721 0.651 -0.619 -2.014 1.965 0.104 RESID 54 (A): 2.723 0.492 -8.335 -0.158 0.732 0.461 RESID 55 (Q): 0.833 0.152 0.472 0.143 -0.266 -0.064 RESID 56 (Y): 3.776 -0.258 -0.582 2.436 -0.143 0.650 RESID 57 (D): -2.335 -0.082 0.711 0.484 -0.560 0.484 RESID 58 (A): -1.400 0.033 -9.857 0.061 -0.389 -0.479 RESID 59 (I): 1.611 0.028 0.300 0.185 0.911 0.266 RESID 60 (Y): -0.354 -0.303 0.431 0.938 -0.590 -0.283 RESID 61 (N): 0.820 -0.135 -0.647 -0.116 -0.015 -0.259 RESID 62 (N): 2.709 -0.096 ----- 0.487 0.125 0.357 RESID 63 (V): 4.417 -0.494 ----- 1.457 0.003 0.502 RESID 64 (T): -5.013 -0.532 1.834 2.968 -0.998 0.281 RESID 65 (K): -2.220 -0.457 -0.008 0.555 -2.388 -0.939 RESID 66 (G): -1.991 ----- 1.751 0.349 ----- 0.528 RESID 67 (E): -2.537 0.020 0.316 0.312 1.137 -0.846 RESID 68 (N): -4.358 0.368 -0.736 -1.203 -1.647 0.633 RESID 69 (G): -0.618 ----- -1.351 -0.672 ----- -0.981 RESID 70 (V): -2.073 -0.592 0.229 1.790 -0.372 0.817 RESID 71 (S): 0.118 0.210 -1.019 -0.455 0.616 0.777 RESID 72 (F): 0.168 -0.815 -0.225 1.764 -0.082 0.259 RESID 73 (D): -3.232 -0.273 0.220 1.116 0.741 0.966 RESID 74 (N): 1.243 -0.023 0.221 -0.162 -1.367 -0.167 RESID 75 (Y): 2.732 -0.318 -1.166 0.189 0.428 -0.105 RESID 76 (V): 1.156 -1.197 -1.453 1.024 0.355 -0.030 RESID 77 (Q): -4.551 -0.290 0.024 -0.385 -0.689 -0.895 RESID 78 (Y): -0.438 -0.197 -0.435 -0.015 0.088 -0.284 RESID 79 (M): -1.687 -0.435 -7.887 -0.680 -1.545 -0.466 RESID 80 (K): 3.064 -0.089 -0.364 0.031 0.282 0.065 RESID 81 (E): -1.601 -0.086 -0.400 -0.813 -0.214 -0.041 RESID 82 (K): 1.155 -0.254 ----- -0.975 -0.617 0.149 RESID 83 (N): 0.632 0.023 0.231 -2.053 0.340 -0.205 RESID 84 (D): 2.008 -0.092 ----- -0.873 -0.288 0.125 RESID 85 (E): 2.223 -0.095 ----- -0.008 0.984 0.255 RESID 86 (N): 0.183 -0.037 ----- -1.080 -0.279 0.188 RESID 87 (P): ----- -0.269 ----- 0.470 -0.567 ----- RESID 88 (S): 1.843 ----- ----- -1.374 0.684 -0.208 RESID 89 (P): ----- -0.316 1.345 2.109 0.825 ----- RESID 90 (E): -1.696 -0.110 0.210 0.649 0.666 0.171 RESID 91 (Q): 1.780 -0.269 -0.476 -0.415 0.455 0.211 RESID 92 (L): 0.518 -0.306 -0.336 -0.694 -0.606 -0.047 RESID 93 (N): 0.893 -0.466 -0.207 0.369 0.463 -0.069 RESID 94 (E): -1.428 -0.213 -0.240 -0.106 -0.443 -0.032 RESID 95 (I): -0.005 -0.041 0.323 1.473 1.733 -0.900 RESID 96 (F): 1.067 0.261 -0.468 -3.203 -0.244 -0.308 RESID 97 (S): 1.354 -0.314 0.957 0.765 0.089 0.041 RESID 98 (T): -2.311 -0.089 0.542 -1.027 -0.324 -0.073 RESID 99 (I): 3.893 -0.286 -1.133 0.239 0.555 -0.451 RESID 100 (A): 2.247 0.072 ----- 0.194 1.430 0.207 RESID 101 (A): -1.626 0.082 ----- -1.047 -0.387 -0.309 RESID 102 (G): 4.196 ----- 0.545 0.503 ----- 0.441 RESID 103 (K): -0.565 -0.320 0.791 1.791 -0.200 0.207 RESID 104 (D): 3.003 -0.399 -0.201 -0.208 -1.386 -0.078 RESID 105 (S): -4.212 -0.541 0.504 0.025 -1.561 -0.325 RESID 106 (I): -3.955 0.272 ----- -1.562 0.251 -0.670 RESID 107 (T): ----- -0.019 ----- -0.072 0.881 ----- RESID 108 (E): 1.142 -0.073 ----- 0.165 0.286 0.436 RESID 109 (T): 4.711 -0.129 ----- 2.285 -0.002 -0.002 RESID 110 (D): 1.792 -0.326 ----- 1.156 -0.447 -0.127 RESID 111 (M): 1.158 -0.610 ----- 1.990 0.970 0.044 RESID 112 (Q): -0.333 0.011 ----- 0.190 0.136 -0.132 RESID 113 (K): 3.861 -0.175 ----- 1.058 -0.107 0.680 RESID 114 (A): -2.185 -0.144 -0.177 0.132 1.340 -0.141 RESID 115 (G): 24.762 ----- 0.960 0.189 ----- 0.270 RESID 116 (M): -0.012 -0.331 0.062 1.817 0.122 -0.031 RESID 117 (S): 2.318 -0.276 -0.613 0.830 -0.224 -0.039 RESID 118 (A): -3.782 -0.046 -8.956 0.087 -0.793 -0.116 RESID 119 (E): -0.073 -0.037 -9.409 0.681 0.147 -0.115 RESID 120 (Q): 3.594 -0.310 -0.447 0.833 -0.526 0.070 RESID 121 (I): -0.574 -0.084 ----- 0.469 0.234 -0.189 RESID 122 (E): 1.860 -0.317 0.090 1.327 0.169 -0.469 RESID 123 (Y): -0.997 -0.226 0.318 0.207 -0.697 -0.016 RESID 124 (V): 3.349 -0.379 -7.220 0.633 0.555 -0.270 RESID 125 (K): -0.273 -0.733 ----- -0.229 -0.028 -0.129 RESID 126 (A): -0.777 -0.208 0.721 -0.387 0.121 -0.155 RESID 127 (N): -1.835 -0.062 -1.341 1.179 1.066 -0.479 RESID 128 (L): 1.406 -0.250 ----- 1.478 -0.899 -0.053 RESID 129 (P): ----- -0.046 1.575 -0.668 -0.157 ----- RESID 130 (Q): -0.681 0.203 ----- 0.419 0.925 -0.027 RESID 131 (K): 2.162 -0.439 -1.155 1.853 2.623 0.248 RESID 132 (G): 14.628 ----- ----- ----- ----- -0.498 RESID 133 (D): ----- ----- ----- 0.473 0.099 ----- RESID 134 (G): 0.547 ----- ----- 0.681 ----- 0.001 RESID 135 (Y): ----- -0.649 0.407 2.029 -0.808 ----- RESID 136 (D): -0.692 -0.506 -1.972 -1.428 -0.053 -0.145 RESID 137 (Y): 0.315 -0.143 0.568 -1.346 0.666 -0.706 RESID 138 (A): 2.457 0.238 ----- 0.572 0.767 -0.305 RESID 139 (A): -2.462 0.004 ----- -1.665 0.467 -0.153 RESID 140 (W): -1.484 0.093 -8.582 -2.102 0.482 0.054 RESID 141 (V): 1.695 0.547 0.623 -2.345 1.516 -0.237 RESID 142 (K): 4.606 -0.020 ----- -0.726 -0.390 -0.150 RESID 143 (T): 2.381 -0.084 ----- -0.641 -1.323 0.124 DATA CS_STAT_INFO N RMS: 3.643 ppm Count: 135 Average Difference: -0.561 +/- 3.613 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 145 Average Difference: 0.124 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 3.231 ppm Count: 104 Average Difference: 0.984 +/- 3.092 ppm DATA CS_STAT_INFO CA RMS: 1.273 ppm Count: 141 Average Difference: -0.107 +/- 1.273 ppm DATA CS_STAT_INFO CB RMS: 1.198 ppm Count: 129 Average Difference: 0.091 +/- 1.199 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 135 Average Difference: 0.051 +/- 0.510 ppm ############################################################################ For conformer 46: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 173.286 5.614 RESID 2 (S): CA 57.200 57.200 58.368 -1.168 RESID 3 (S): N 121.400 121.400 124.275 -2.875 RESID 3 (S): C 174.700 174.700 173.682 1.018 RESID 3 (S): CA 54.500 54.500 57.745 -3.245 RESID 3 (S): CB 63.800 63.800 62.695 1.105 RESID 3 (S): H 7.600 7.600 8.686 -1.086 RESID 4 (S): N 118.232 118.232 120.994 -2.762 RESID 4 (S): HA 4.352 4.352 5.254 -0.902 RESID 4 (S): C 175.000 175.000 175.726 -0.726 RESID 4 (S): CA 58.739 58.739 58.132 0.607 RESID 4 (S): CB 63.735 63.735 63.758 -0.023 RESID 4 (S): H 8.245 8.245 7.868 0.377 RESID 5 (G): N 111.015 111.015 112.741 -1.726 RESID 5 (G): C 175.900 175.900 172.279 3.621 RESID 5 (G): CA 45.178 45.178 44.423 0.755 RESID 5 (G): H 8.282 8.282 8.222 0.060 RESID 6 (V): N 119.582 119.582 118.856 0.726 RESID 6 (V): HA 4.336 4.336 4.423 -0.087 RESID 6 (V): CA 61.360 61.360 60.868 0.492 RESID 6 (V): CB 33.324 33.324 33.035 0.289 RESID 6 (V): H 7.829 7.829 8.378 -0.549 RESID 7 (T): N 118.152 118.152 120.930 -2.778 RESID 7 (T): HA 4.319 4.319 4.603 -0.284 RESID 7 (T): CA 61.162 61.162 59.623 1.538 RESID 7 (T): CB 71.098 71.098 70.905 0.193 RESID 7 (T): H 8.366 8.366 8.070 0.296 RESID 8 (A): N 124.443 124.443 124.624 -0.181 RESID 8 (A): HA 4.013 4.013 4.230 -0.217 RESID 8 (A): CA 55.321 55.321 55.091 0.230 RESID 8 (A): CB 17.954 17.954 18.868 -0.914 RESID 8 (A): H 8.796 8.796 8.742 0.054 RESID 9 (E): N 118.606 118.606 118.131 0.475 RESID 9 (E): HA 3.922 3.922 4.170 -0.248 RESID 9 (E): C 169.300 169.300 179.049 -9.749 RESID 9 (E): CA 60.093 60.093 59.765 0.328 RESID 9 (E): CB 28.933 28.933 28.941 -0.008 RESID 9 (E): H 8.646 8.646 8.571 0.075 RESID 10 (Q): N 121.225 121.225 118.541 2.684 RESID 10 (Q): HA 3.693 3.693 4.212 -0.519 RESID 10 (Q): C 177.800 177.800 178.567 -0.767 RESID 10 (Q): CA 58.328 58.328 58.862 -0.534 RESID 10 (Q): CB 28.672 28.672 28.325 0.347 RESID 10 (Q): H 7.685 7.685 8.310 -0.625 RESID 11 (M): N 118.608 118.608 116.766 1.842 RESID 11 (M): HA 4.312 4.312 4.673 -0.361 RESID 11 (M): C 178.800 178.800 178.028 0.772 RESID 11 (M): CA 57.764 57.764 57.635 0.129 RESID 11 (M): CB 30.911 30.911 31.740 -0.829 RESID 11 (M): H 8.346 8.346 8.103 0.243 RESID 12 (Q): N 118.886 118.886 117.992 0.894 RESID 12 (Q): HA 4.054 4.054 4.177 -0.123 RESID 12 (Q): C 178.500 178.500 178.197 0.303 RESID 12 (Q): CA 58.776 58.776 58.158 0.618 RESID 12 (Q): CB 28.168 28.168 29.563 -1.395 RESID 12 (Q): H 7.737 7.737 7.842 -0.105 RESID 13 (E): N 121.503 121.503 120.262 1.241 RESID 13 (E): HA 4.057 4.057 4.229 -0.172 RESID 13 (E): C 170.100 170.100 178.798 -8.698 RESID 13 (E): CA 59.477 59.477 58.570 0.907 RESID 13 (E): CB 29.118 29.118 29.947 -0.829 RESID 13 (E): H 7.614 7.614 8.083 -0.469 RESID 14 (F): N 119.656 119.656 120.934 -1.278 RESID 14 (F): HA 5.120 5.120 4.650 0.470 RESID 14 (F): C 178.400 178.400 177.154 1.246 RESID 14 (F): CA 57.878 57.878 60.541 -2.663 RESID 14 (F): CB 37.830 37.830 39.014 -1.184 RESID 14 (F): H 8.661 8.661 8.791 -0.130 RESID 15 (K): N 121.752 121.752 118.709 3.043 RESID 15 (K): HA 4.030 4.030 1.973 2.057 RESID 15 (K): C 177.600 177.600 177.705 -0.105 RESID 15 (K): CA 59.095 59.095 57.989 1.106 RESID 15 (K): CB 32.008 32.008 31.201 0.807 RESID 15 (K): H 8.620 8.620 7.547 1.073 RESID 16 (Q): N 117.648 117.648 118.182 -0.534 RESID 16 (Q): HA 4.132 4.132 3.972 0.160 RESID 16 (Q): C 169.500 169.500 178.138 -8.638 RESID 16 (Q): CA 59.172 59.172 58.962 0.210 RESID 16 (Q): CB 28.548 28.548 28.612 -0.064 RESID 16 (Q): H 7.994 7.994 7.424 0.570 RESID 17 (S): N 115.990 115.990 116.573 -0.583 RESID 17 (S): HA 4.353 4.353 4.355 -0.002 RESID 17 (S): C 175.100 175.100 177.024 -1.924 RESID 17 (S): CA 61.404 61.404 62.039 -0.635 RESID 17 (S): CB 62.851 62.851 63.320 -0.469 RESID 17 (S): H 8.238 8.238 8.583 -0.345 RESID 18 (F): N 124.236 124.236 118.808 5.428 RESID 18 (F): HA 3.626 3.626 5.057 -1.431 RESID 18 (F): C 177.400 177.400 177.093 0.307 RESID 18 (F): CA 62.408 62.408 57.594 4.814 RESID 18 (F): CB 40.164 40.164 37.808 2.356 RESID 18 (F): H 8.605 8.605 7.883 0.722 RESID 19 (D): N 116.393 116.393 122.696 -6.303 RESID 19 (D): HA 4.297 4.297 4.537 -0.240 RESID 19 (D): C 178.900 178.900 177.462 1.438 RESID 19 (D): CA 57.151 57.151 57.713 -0.562 RESID 19 (D): CB 40.100 40.100 41.315 -1.215 RESID 19 (D): H 8.539 8.539 7.647 0.892 RESID 20 (A): N 121.291 121.291 119.843 1.448 RESID 20 (A): HA 3.865 3.865 4.034 -0.169 RESID 20 (A): C 169.300 169.300 178.640 -9.340 RESID 20 (A): CA 54.443 54.443 54.089 0.354 RESID 20 (A): CB 17.830 17.830 18.723 -0.893 RESID 20 (A): H 7.600 7.600 7.983 -0.383 RESID 21 (F): N 114.007 114.007 116.515 -2.508 RESID 21 (F): HA 4.287 4.287 4.637 -0.350 RESID 21 (F): C 175.000 175.000 176.290 -1.290 RESID 21 (F): CA 59.469 59.469 59.396 0.073 RESID 21 (F): CB 39.508 39.508 40.325 -0.817 RESID 21 (F): H 7.308 7.308 7.591 -0.283 RESID 22 (D): N 122.514 122.514 120.353 2.161 RESID 22 (D): HA 4.402 4.402 4.742 -0.340 RESID 22 (D): C 177.500 177.500 177.500 0.000 RESID 22 (D): CA 52.146 52.146 54.887 -2.741 RESID 22 (D): CB 38.170 38.170 42.478 -4.308 RESID 22 (D): H 7.356 7.356 8.419 -1.063 RESID 23 (G): N 111.760 111.760 110.352 1.408 RESID 23 (G): C 174.300 174.300 174.402 -0.102 RESID 23 (G): CA 47.327 47.327 45.251 2.076 RESID 23 (G): H 7.578 7.578 8.718 -1.140 RESID 24 (N): N 113.459 113.459 117.852 -4.393 RESID 24 (N): HA 4.578 4.578 4.668 -0.090 RESID 24 (N): C 175.100 175.100 175.536 -0.436 RESID 24 (N): CA 50.900 50.900 52.828 -1.928 RESID 24 (N): CB 36.737 36.737 39.619 -2.882 RESID 24 (N): H 7.506 7.506 8.468 -0.962 RESID 25 (H): N 115.226 115.226 116.205 -0.979 RESID 25 (H): HA 4.194 4.194 4.153 0.041 RESID 25 (H): C 174.100 174.100 174.136 -0.036 RESID 25 (H): CA 56.193 56.193 56.743 -0.550 RESID 25 (H): CB 26.312 26.312 27.054 -0.742 RESID 25 (H): H 7.567 7.567 9.291 -1.724 RESID 26 (D): N 118.449 118.449 120.520 -2.071 RESID 26 (D): HA 4.650 4.650 4.440 0.210 RESID 26 (D): CA 53.145 53.145 55.718 -2.572 RESID 26 (D): CB 40.831 40.831 41.084 -0.252 RESID 26 (D): H 8.209 8.209 8.185 0.024 RESID 27 (G): N 113.412 113.412 106.028 7.384 RESID 27 (G): C 172.600 172.600 172.725 -0.125 RESID 27 (G): CA 45.746 45.746 44.426 1.319 RESID 27 (G): H 10.418 10.418 8.109 2.309 RESID 28 (I): N 117.354 117.354 115.867 1.487 RESID 28 (I): HA 4.773 4.773 4.138 0.635 RESID 28 (I): C 175.500 175.500 172.848 2.652 RESID 28 (I): CA 58.674 58.674 59.027 -0.353 RESID 28 (I): CB 42.992 42.992 40.765 2.227 RESID 28 (I): H 7.656 7.656 6.947 0.709 RESID 29 (L): N 126.371 126.371 120.160 6.211 RESID 29 (L): HA 5.405 5.405 4.743 0.662 RESID 29 (L): C 176.000 176.000 174.999 1.001 RESID 29 (L): CA 52.435 52.435 52.660 -0.225 RESID 29 (L): CB 41.776 41.776 46.685 -4.910 RESID 29 (L): H 8.920 8.920 8.620 0.300 RESID 30 (D): N 125.973 125.973 121.780 4.193 RESID 30 (D): HA 4.658 4.658 4.739 -0.081 RESID 30 (D): C 174.700 174.700 176.316 -1.616 RESID 30 (D): CA 52.633 52.633 53.319 -0.686 RESID 30 (D): CB 40.606 40.606 43.145 -2.539 RESID 30 (D): H 9.230 9.230 8.411 0.819 RESID 31 (K): N 116.128 116.128 123.673 -7.545 RESID 31 (K): HA 3.583 3.583 4.115 -0.532 RESID 31 (K): C 170.100 170.100 178.269 -8.169 RESID 31 (K): CA 60.769 60.769 59.333 1.436 RESID 31 (K): CB 33.070 33.070 32.511 0.559 RESID 31 (K): H 8.140 8.140 8.562 -0.422 RESID 32 (L): N 120.781 120.781 117.748 3.033 RESID 32 (L): HA 4.126 4.126 3.832 0.294 RESID 32 (L): C 177.500 177.500 178.527 -1.027 RESID 32 (L): CA 57.668 57.668 57.676 -0.008 RESID 32 (L): CB 41.405 41.405 41.749 -0.344 RESID 32 (L): H 8.005 8.005 8.574 -0.569 RESID 33 (E): N 124.356 124.356 119.539 4.817 RESID 33 (E): HA 4.113 4.113 4.202 -0.089 RESID 33 (E): CA 59.037 59.037 57.414 1.623 RESID 33 (E): CB 31.189 31.189 29.299 1.890 RESID 33 (E): H 8.790 8.790 7.811 0.979 RESID 34 (F): N 118.327 118.327 121.991 -3.664 RESID 34 (F): HA 4.300 4.300 4.208 0.092 RESID 34 (F): C 176.500 176.500 177.000 -0.500 RESID 34 (F): CA 59.766 59.766 60.298 -0.532 RESID 34 (F): CB 36.975 36.975 39.172 -2.197 RESID 34 (F): H 9.487 9.487 8.621 0.866 RESID 35 (R): N 121.806 121.806 119.190 2.616 RESID 35 (R): HA 3.118 3.118 3.097 0.021 RESID 35 (R): C 178.700 178.700 177.665 1.035 RESID 35 (R): CA 59.739 59.739 60.196 -0.457 RESID 35 (R): CB 29.600 29.600 29.424 0.176 RESID 35 (R): H 7.099 7.099 8.139 -1.040 RESID 36 (S): N 115.789 115.789 115.678 0.111 RESID 36 (S): HA 3.957 3.957 4.082 -0.125 RESID 36 (S): CA 61.673 61.673 61.251 0.422 RESID 36 (S): CB 62.650 62.650 62.915 -0.265 RESID 36 (S): H 7.690 7.690 7.780 -0.090 RESID 37 (C): N 123.683 123.683 121.792 1.891 RESID 37 (C): HA 2.067 2.067 2.688 -0.621 RESID 37 (C): CA 61.148 61.148 63.420 -2.272 RESID 37 (C): CB 26.027 26.027 27.203 -1.177 RESID 37 (C): H 7.528 7.528 8.360 -0.832 RESID 38 (L): N 117.642 117.642 118.879 -1.237 RESID 38 (L): HA 3.701 3.701 3.725 -0.024 RESID 38 (L): C 170.300 170.300 178.702 -8.402 RESID 38 (L): CA 58.198 58.198 57.524 0.674 RESID 38 (L): CB 41.143 41.143 41.272 -0.129 RESID 38 (L): H 7.901 7.901 7.851 0.050 RESID 39 (S): N 115.268 115.268 116.791 -1.523 RESID 39 (S): HA 4.118 4.118 4.596 -0.478 RESID 39 (S): C 178.300 178.300 177.667 0.633 RESID 39 (S): CA 61.488 61.488 61.712 -0.224 RESID 39 (S): CB 62.551 62.551 62.940 -0.389 RESID 39 (S): H 8.344 8.344 7.916 0.428 RESID 40 (S): N 119.842 119.842 117.963 1.879 RESID 40 (S): HA 4.253 4.253 4.334 -0.081 RESID 40 (S): C 175.800 175.800 175.809 -0.009 RESID 40 (S): CA 61.687 61.687 61.206 0.481 RESID 40 (S): CB 63.050 63.050 63.261 -0.211 RESID 40 (S): H 7.900 7.900 8.011 -0.111 RESID 41 (M): N 117.799 117.799 119.831 -2.032 RESID 41 (M): HA 4.427 4.427 4.475 -0.048 RESID 41 (M): C 176.200 176.200 176.506 -0.306 RESID 41 (M): CA 56.154 56.154 55.925 0.229 RESID 41 (M): CB 34.320 34.320 33.378 0.942 RESID 41 (M): H 7.364 7.364 7.866 -0.502 RESID 42 (G): N 107.942 107.942 107.359 0.583 RESID 42 (G): C 175.100 175.100 174.691 0.409 RESID 42 (G): CA 46.107 46.107 45.517 0.590 RESID 42 (G): H 7.741 7.741 7.824 -0.083 RESID 43 (L): N 118.548 118.548 120.782 -2.234 RESID 43 (L): HA 4.192 4.192 4.575 -0.383 RESID 43 (L): C 176.200 176.200 177.149 -0.949 RESID 43 (L): CA 55.772 55.772 56.645 -0.873 RESID 43 (L): CB 43.192 43.192 43.038 0.154 RESID 43 (L): H 7.721 7.721 8.075 -0.354 RESID 44 (I): N 112.479 112.479 113.333 -0.854 RESID 44 (I): HA 4.327 4.327 4.459 -0.132 RESID 44 (I): C 174.200 174.200 174.252 -0.052 RESID 44 (I): CA 58.969 58.969 60.152 -1.183 RESID 44 (I): CB 41.218 41.218 40.793 0.425 RESID 44 (I): H 7.024 7.024 7.796 -0.772 RESID 45 (D): N 123.389 123.389 125.042 -1.653 RESID 45 (D): HA 4.513 4.513 4.847 -0.334 RESID 45 (D): C 176.000 176.000 175.978 0.022 RESID 45 (D): CA 54.284 54.284 52.736 1.548 RESID 45 (D): CB 41.201 41.201 44.972 -3.771 RESID 45 (D): H 8.424 8.424 8.558 -0.134 RESID 46 (I): N 121.098 121.098 122.293 -1.195 RESID 46 (I): HA 3.875 3.875 4.192 -0.317 RESID 46 (I): C 175.500 175.500 175.198 0.302 RESID 46 (I): CA 61.644 61.644 60.953 0.691 RESID 46 (I): CB 38.912 38.912 36.013 2.899 RESID 46 (I): H 7.972 7.972 8.505 -0.533 RESID 47 (D): N 123.479 123.479 124.478 -0.999 RESID 47 (D): HA 4.530 4.530 4.435 0.095 RESID 47 (D): C 176.000 176.000 176.566 -0.566 RESID 47 (D): CA 53.801 53.801 56.784 -2.983 RESID 47 (D): CB 41.216 41.216 41.481 -0.265 RESID 47 (D): H 8.138 8.138 7.904 0.234 RESID 48 (F): N 122.260 122.260 120.795 1.465 RESID 48 (F): HA 4.534 4.534 4.557 -0.023 RESID 48 (F): C 176.400 176.400 174.688 1.712 RESID 48 (F): CA 58.067 58.067 58.271 -0.204 RESID 48 (F): CB 39.188 39.188 39.093 0.095 RESID 48 (F): H 8.174 8.174 7.963 0.211 RESID 49 (T): N 115.040 115.040 120.583 -5.543 RESID 49 (T): HA 4.188 4.188 4.317 -0.129 RESID 49 (T): C 175.500 175.500 174.843 0.657 RESID 49 (T): CA 62.578 62.578 60.919 1.659 RESID 49 (T): CB 69.866 69.866 70.093 -0.227 RESID 49 (T): H 8.251 8.251 7.587 0.664 RESID 50 (G): N 111.084 111.084 112.752 -1.668 RESID 50 (G): CA 45.502 45.502 44.872 0.630 RESID 50 (G): H 7.848 7.848 8.580 -0.732 RESID 51 (G): N 109.185 109.185 109.695 -0.510 RESID 51 (G): CA 45.027 45.027 44.551 0.476 RESID 51 (G): H 8.053 8.053 8.085 -0.032 RESID 52 (E): N 121.293 121.293 119.536 1.757 RESID 52 (E): HA 4.180 4.180 4.411 -0.231 RESID 52 (E): C 176.300 176.300 176.760 -0.460 RESID 52 (E): CA 56.886 56.886 55.577 1.309 RESID 52 (E): CB 30.180 30.180 30.695 -0.515 RESID 52 (E): H 8.283 8.283 8.232 0.051 RESID 53 (D): N 123.950 123.950 117.986 5.964 RESID 53 (D): HA 4.619 4.619 4.630 -0.011 RESID 53 (D): C 176.200 176.200 175.916 0.284 RESID 53 (D): CA 54.205 54.205 53.878 0.327 RESID 53 (D): CB 41.734 41.734 38.674 3.060 RESID 53 (D): H 8.653 8.653 8.803 -0.150 RESID 54 (A): N 125.053 125.053 123.078 1.975 RESID 54 (A): HA 4.090 4.090 4.066 0.024 RESID 54 (A): C 170.500 170.500 178.957 -8.457 RESID 54 (A): CA 55.025 55.025 54.245 0.781 RESID 54 (A): CB 18.681 18.681 18.851 -0.170 RESID 54 (A): H 8.274 8.274 8.031 0.243 RESID 55 (Q): N 119.004 119.004 118.434 0.570 RESID 55 (Q): HA 4.059 4.059 3.995 0.064 RESID 55 (Q): C 178.700 178.700 178.340 0.360 RESID 55 (Q): CA 58.824 58.824 58.691 0.133 RESID 55 (Q): CB 28.216 28.216 28.181 0.035 RESID 55 (Q): H 8.223 8.223 8.351 -0.128 RESID 56 (Y): N 120.546 120.546 120.653 -0.107 RESID 56 (Y): HA 4.151 4.151 4.060 0.091 RESID 56 (Y): C 176.600 176.600 177.090 -0.490 RESID 56 (Y): CA 60.802 60.802 61.471 -0.669 RESID 56 (Y): CB 37.560 37.560 38.360 -0.800 RESID 56 (Y): H 8.210 8.210 8.358 -0.148 RESID 57 (D): N 119.988 119.988 119.903 0.085 RESID 57 (D): HA 3.835 3.835 4.401 -0.566 RESID 57 (D): C 178.100 178.100 177.745 0.355 RESID 57 (D): CA 58.013 58.013 57.745 0.268 RESID 57 (D): CB 40.070 40.070 40.733 -0.663 RESID 57 (D): H 8.399 8.399 8.132 0.267 RESID 58 (A): N 120.051 120.051 120.702 -0.651 RESID 58 (A): HA 4.055 4.055 4.112 -0.057 RESID 58 (A): C 170.300 170.300 179.966 -9.666 RESID 58 (A): CA 55.069 55.069 55.106 -0.037 RESID 58 (A): CB 17.960 17.960 18.412 -0.452 RESID 58 (A): H 7.311 7.311 8.052 -0.741 RESID 59 (I): N 120.713 120.713 118.951 1.762 RESID 59 (I): HA 3.673 3.673 3.605 0.068 RESID 59 (I): C 177.900 177.900 177.351 0.549 RESID 59 (I): CA 65.433 65.433 64.559 0.874 RESID 59 (I): CB 38.891 38.891 37.847 1.044 RESID 59 (I): H 7.491 7.491 7.227 0.264 RESID 60 (Y): N 120.054 120.054 120.794 -0.740 RESID 60 (Y): HA 3.616 3.616 3.751 -0.135 RESID 60 (Y): C 178.300 178.300 177.207 1.093 RESID 60 (Y): CA 62.789 62.789 62.060 0.729 RESID 60 (Y): CB 37.908 37.908 38.314 -0.406 RESID 60 (Y): H 8.579 8.579 8.461 0.118 RESID 61 (N): N 118.196 118.196 115.674 2.522 RESID 61 (N): HA 4.069 4.069 4.295 -0.226 RESID 61 (N): C 177.400 177.400 177.556 -0.156 RESID 61 (N): CA 56.137 56.137 55.854 0.283 RESID 61 (N): CB 37.892 37.892 37.856 0.036 RESID 61 (N): H 8.423 8.423 8.791 -0.368 RESID 62 (N): N 119.601 119.601 117.715 1.886 RESID 62 (N): HA 4.386 4.386 4.614 -0.228 RESID 62 (N): CA 55.792 55.792 55.275 0.517 RESID 62 (N): CB 38.785 38.785 39.766 -0.981 RESID 62 (N): H 7.842 7.842 7.712 0.130 RESID 63 (V): N 119.736 119.736 115.814 3.922 RESID 63 (V): HA 3.578 3.578 4.152 -0.574 RESID 63 (V): CA 65.435 65.435 64.277 1.158 RESID 63 (V): CB 31.940 31.940 32.090 -0.150 RESID 63 (V): H 8.236 8.236 7.565 0.671 RESID 64 (T): N 106.873 106.873 112.240 -5.367 RESID 64 (T): HA 3.741 3.741 4.525 -0.784 RESID 64 (T): C 176.700 176.700 174.397 2.303 RESID 64 (T): CA 63.553 63.553 61.142 2.411 RESID 64 (T): CB 69.964 69.964 70.245 -0.281 RESID 64 (T): H 7.489 7.489 7.458 0.031 RESID 65 (K): N 117.048 117.048 126.022 -8.974 RESID 65 (K): HA 3.834 3.834 4.349 -0.515 RESID 65 (K): C 176.900 176.900 177.262 -0.362 RESID 65 (K): CA 57.080 57.080 57.020 0.060 RESID 65 (K): CB 30.114 30.114 32.654 -2.540 RESID 65 (K): H 7.486 7.486 9.641 -2.155 RESID 66 (G): N 105.864 105.864 106.146 -0.282 RESID 66 (G): C 175.300 175.300 173.496 1.804 RESID 66 (G): CA 45.113 45.113 45.149 -0.036 RESID 66 (G): H 7.916 7.916 8.140 -0.224 RESID 67 (E): N 120.432 120.432 119.270 1.162 RESID 67 (E): HA 4.199 4.199 4.601 -0.402 RESID 67 (E): C 175.900 175.900 175.302 0.598 RESID 67 (E): CA 56.148 56.148 54.523 1.625 RESID 67 (E): CB 30.096 30.096 31.851 -1.754 RESID 67 (E): H 7.497 7.497 7.901 -0.404 RESID 68 (N): N 119.053 119.053 118.288 0.765 RESID 68 (N): HA 4.684 4.684 4.958 -0.274 RESID 68 (N): C 174.600 174.600 174.856 -0.256 RESID 68 (N): CA 53.020 53.020 52.688 0.333 RESID 68 (N): CB 37.355 37.355 40.275 -2.920 RESID 68 (N): H 8.575 8.575 8.428 0.147 RESID 69 (G): N 110.097 110.097 113.385 -3.288 RESID 69 (G): C 171.800 171.800 172.940 -1.140 RESID 69 (G): CA 43.903 43.903 44.810 -0.907 RESID 69 (G): H 7.195 7.195 8.844 -1.649 RESID 70 (V): N 121.816 121.816 116.180 5.636 RESID 70 (V): HA 3.542 3.542 4.663 -1.121 RESID 70 (V): C 175.200 175.200 174.362 0.838 RESID 70 (V): CA 62.807 62.807 60.710 2.097 RESID 70 (V): CB 32.625 32.625 31.853 0.772 RESID 70 (V): H 9.166 9.166 8.289 0.877 RESID 71 (S): N 124.469 124.469 121.520 2.949 RESID 71 (S): HA 4.719 4.719 4.640 0.079 RESID 71 (S): C 174.700 174.700 175.575 -0.875 RESID 71 (S): CA 56.645 56.645 56.005 0.640 RESID 71 (S): CB 65.072 65.072 65.817 -0.745 RESID 71 (S): H 8.748 8.748 7.927 0.821 RESID 72 (F): N 123.011 123.011 118.844 4.167 RESID 72 (F): HA 3.637 3.637 4.333 -0.696 RESID 72 (F): C 176.800 176.800 176.969 -0.169 RESID 72 (F): CA 61.722 61.722 61.505 0.217 RESID 72 (F): CB 38.009 38.009 38.486 -0.477 RESID 72 (F): H 9.167 9.167 8.796 0.371 RESID 73 (D): N 116.787 116.787 117.932 -1.145 RESID 73 (D): HA 3.941 3.941 4.527 -0.586 RESID 73 (D): C 178.900 178.900 178.362 0.538 RESID 73 (D): CA 57.564 57.564 56.346 1.218 RESID 73 (D): CB 40.400 40.400 39.982 0.418 RESID 73 (D): H 8.256 8.256 8.383 -0.127 RESID 74 (N): N 119.445 119.445 119.626 -0.181 RESID 74 (N): HA 4.452 4.452 4.361 0.091 RESID 74 (N): C 177.600 177.600 177.713 -0.113 RESID 74 (N): CA 55.282 55.282 56.203 -0.920 RESID 74 (N): CB 37.071 37.071 38.734 -1.663 RESID 74 (N): H 7.566 7.566 7.771 -0.205 RESID 75 (Y): N 125.730 125.730 121.219 4.511 RESID 75 (Y): HA 3.835 3.835 4.117 -0.282 RESID 75 (Y): C 176.200 176.200 177.508 -1.308 RESID 75 (Y): CA 62.040 62.040 61.969 0.071 RESID 75 (Y): CB 38.956 38.956 38.576 0.380 RESID 75 (Y): H 8.566 8.566 8.348 0.218 RESID 76 (V): N 119.563 119.563 119.238 0.325 RESID 76 (V): HA 2.514 2.514 3.437 -0.923 RESID 76 (V): C 177.100 177.100 177.988 -0.888 RESID 76 (V): CA 66.698 66.698 66.832 -0.133 RESID 76 (V): CB 31.477 31.477 31.259 0.218 RESID 76 (V): H 8.183 8.183 7.722 0.461 RESID 77 (Q): N 116.604 116.604 119.731 -3.127 RESID 77 (Q): HA 3.666 3.666 3.872 -0.205 RESID 77 (Q): C 177.700 177.700 177.953 -0.253 RESID 77 (Q): CA 58.942 58.942 59.230 -0.288 RESID 77 (Q): CB 28.026 28.026 28.813 -0.787 RESID 77 (Q): H 7.252 7.252 8.617 -1.365 RESID 78 (Y): N 119.637 119.637 121.692 -2.055 RESID 78 (Y): HA 4.089 4.089 4.423 -0.334 RESID 78 (Y): C 177.300 177.300 177.917 -0.617 RESID 78 (Y): CA 61.104 61.104 60.632 0.472 RESID 78 (Y): CB 38.676 38.676 38.193 0.483 RESID 78 (Y): H 7.546 7.546 8.115 -0.569 RESID 79 (M): N 117.108 117.108 117.925 -0.817 RESID 79 (M): HA 3.733 3.733 3.791 -0.058 RESID 79 (M): C 169.500 169.500 177.271 -7.771 RESID 79 (M): CA 55.881 55.881 56.555 -0.674 RESID 79 (M): CB 31.061 31.061 32.663 -1.602 RESID 79 (M): H 8.167 8.167 8.514 -0.347 RESID 80 (K): N 120.568 120.568 118.489 2.079 RESID 80 (K): HA 3.958 3.958 4.208 -0.250 RESID 80 (K): C 178.100 178.100 178.588 -0.488 RESID 80 (K): CA 58.844 58.844 58.612 0.232 RESID 80 (K): CB 32.027 32.027 31.607 0.420 RESID 80 (K): H 8.287 8.287 8.215 0.072 RESID 81 (E): N 119.434 119.434 119.714 -0.280 RESID 81 (E): HA 3.987 3.987 4.103 -0.116 RESID 81 (E): C 178.400 178.400 177.496 0.904 RESID 81 (E): CA 58.205 58.205 58.334 -0.129 RESID 81 (E): CB 29.297 29.297 29.310 -0.013 RESID 81 (E): H 7.466 7.466 8.006 -0.540 RESID 82 (K): N 119.075 119.075 117.373 1.702 RESID 82 (K): HA 3.944 3.944 4.215 -0.271 RESID 82 (K): CA 56.567 56.567 57.734 -1.167 RESID 82 (K): CB 31.055 31.055 32.695 -1.640 RESID 82 (K): H 7.665 7.665 7.342 0.323 RESID 83 (N): N 118.984 118.984 116.788 2.196 RESID 83 (N): HA 4.533 4.533 4.654 -0.121 RESID 83 (N): C 177.400 177.400 177.463 -0.063 RESID 83 (N): CA 54.286 54.286 54.816 -0.530 RESID 83 (N): CB 39.094 39.094 39.847 -0.753 RESID 83 (N): H 7.873 7.873 7.800 0.073 RESID 84 (D): N 121.016 121.016 121.701 -0.685 RESID 84 (D): HA 4.482 4.482 4.491 -0.009 RESID 84 (D): CA 54.956 54.956 57.503 -2.547 RESID 84 (D): CB 40.994 40.994 41.170 -0.176 RESID 84 (D): H 7.934 7.934 8.377 -0.443 RESID 85 (E): N 120.466 120.466 115.903 4.563 RESID 85 (E): HA 4.107 4.107 4.145 -0.038 RESID 85 (E): CA 56.722 56.722 55.145 1.577 RESID 85 (E): CB 30.231 30.231 27.800 2.431 RESID 85 (E): H 7.866 7.866 8.355 -0.489 RESID 86 (N): N 120.117 120.117 120.796 -0.679 RESID 86 (N): HA 4.752 4.752 4.404 0.348 RESID 86 (N): CA 51.239 51.239 52.821 -1.582 RESID 86 (N): CB 38.680 38.680 37.922 0.758 RESID 86 (N): H 8.025 8.025 7.467 0.558 RESID 87 (P): HA 4.358 4.358 4.136 0.222 RESID 87 (P): CA 62.726 62.726 64.244 -1.518 RESID 87 (P): CB 31.865 31.865 31.735 0.130 RESID 88 (S): N 117.728 117.728 121.128 -3.400 RESID 88 (S): CA 56.104 56.104 56.911 -0.807 RESID 88 (S): CB 63.529 63.529 62.722 0.807 RESID 88 (S): H 8.127 8.127 8.288 -0.161 RESID 89 (P): HA 4.118 4.118 4.454 -0.336 RESID 89 (P): C 178.100 178.100 177.290 0.810 RESID 89 (P): CA 65.267 65.267 63.347 1.920 RESID 89 (P): CB 31.768 31.768 31.635 0.133 RESID 90 (E): N 118.598 118.598 121.357 -2.759 RESID 90 (E): HA 4.013 4.013 4.042 -0.029 RESID 90 (E): C 178.500 178.500 178.792 -0.292 RESID 90 (E): CA 59.204 59.204 60.038 -0.834 RESID 90 (E): CB 29.188 29.188 28.547 0.641 RESID 90 (E): H 8.457 8.457 8.725 -0.268 RESID 91 (Q): N 120.629 120.629 119.069 1.560 RESID 91 (Q): HA 4.060 4.060 4.133 -0.073 RESID 91 (Q): C 178.200 178.200 178.322 -0.122 RESID 91 (Q): CA 57.928 57.928 57.933 -0.005 RESID 91 (Q): CB 28.938 28.938 28.352 0.586 RESID 91 (Q): H 7.823 7.823 8.221 -0.398 RESID 92 (L): N 120.262 120.262 120.847 -0.585 RESID 92 (L): HA 3.701 3.701 4.050 -0.349 RESID 92 (L): C 177.700 177.700 177.575 0.125 RESID 92 (L): CA 57.184 57.184 57.220 -0.036 RESID 92 (L): CB 41.137 41.137 41.626 -0.489 RESID 92 (L): H 7.962 7.962 7.785 0.177 RESID 93 (N): N 117.378 117.378 117.458 -0.080 RESID 93 (N): HA 4.401 4.401 4.242 0.159 RESID 93 (N): C 177.600 177.600 177.091 0.509 RESID 93 (N): CA 56.630 56.630 56.923 -0.293 RESID 93 (N): CB 38.732 38.732 38.558 0.174 RESID 93 (N): H 8.258 8.258 8.070 0.188 RESID 94 (E): N 120.196 120.196 119.082 1.114 RESID 94 (E): HA 4.032 4.032 4.172 -0.140 RESID 94 (E): C 178.800 178.800 179.105 -0.305 RESID 94 (E): CA 59.097 59.097 59.016 0.081 RESID 94 (E): CB 29.446 29.446 29.301 0.145 RESID 94 (E): H 7.732 7.732 7.945 -0.213 RESID 95 (I): N 120.690 120.690 121.518 -0.828 RESID 95 (I): HA 3.746 3.746 3.870 -0.124 RESID 95 (I): C 178.500 178.500 177.718 0.782 RESID 95 (I): CA 64.361 64.361 62.341 2.020 RESID 95 (I): CB 38.351 38.351 37.040 1.311 RESID 95 (I): H 7.655 7.655 7.785 -0.130 RESID 96 (F): N 119.593 119.593 120.848 -1.255 RESID 96 (F): HA 4.208 4.208 3.880 0.328 RESID 96 (F): C 177.500 177.500 176.545 0.955 RESID 96 (F): CA 58.841 58.841 62.351 -3.510 RESID 96 (F): CB 37.592 37.592 38.559 -0.967 RESID 96 (F): H 8.372 8.372 8.890 -0.518 RESID 97 (S): N 113.979 113.979 112.421 1.558 RESID 97 (S): HA 4.131 4.131 4.233 -0.102 RESID 97 (S): C 175.900 175.900 175.084 0.816 RESID 97 (S): CA 61.348 61.348 60.974 0.374 RESID 97 (S): CB 63.133 63.133 63.119 0.014 RESID 97 (S): H 8.066 8.066 8.008 0.058 RESID 98 (T): N 114.590 114.590 117.128 -2.538 RESID 98 (T): HA 4.218 4.218 4.201 0.017 RESID 98 (T): C 176.000 176.000 175.364 0.636 RESID 98 (T): CA 64.178 64.178 64.722 -0.544 RESID 98 (T): CB 69.359 69.359 69.362 -0.003 RESID 98 (T): H 7.558 7.558 7.515 0.043 RESID 99 (I): N 119.971 119.971 121.432 -1.461 RESID 99 (I): HA 4.022 4.022 3.640 0.382 RESID 99 (I): C 176.200 176.200 176.621 -0.421 RESID 99 (I): CA 62.832 62.832 64.242 -1.410 RESID 99 (I): CB 38.723 38.723 38.180 0.543 RESID 99 (I): H 7.710 7.710 7.676 0.034 RESID 100 (A): N 124.270 124.270 120.211 4.059 RESID 100 (A): HA 4.118 4.118 3.907 0.211 RESID 100 (A): CA 52.661 52.661 51.182 1.479 RESID 100 (A): CB 18.923 18.923 17.765 1.158 RESID 100 (A): H 8.022 8.022 7.490 0.532 RESID 101 (A): N 121.274 121.274 121.140 0.134 RESID 101 (A): HA 4.109 4.109 4.036 0.073 RESID 101 (A): CA 53.408 53.408 53.155 0.253 RESID 101 (A): CB 18.232 18.232 17.296 0.936 RESID 101 (A): H 7.453 7.453 7.728 -0.275 RESID 102 (G): N 108.895 108.895 111.648 -2.753 RESID 102 (G): C 174.400 174.400 174.610 -0.210 RESID 102 (G): CA 45.494 45.494 45.129 0.365 RESID 102 (G): H 8.505 8.505 8.650 -0.145 RESID 103 (K): N 120.273 120.273 119.907 0.366 RESID 103 (K): HA 4.492 4.492 4.823 -0.331 RESID 103 (K): C 176.400 176.400 175.684 0.716 RESID 103 (K): CA 55.928 55.928 54.517 1.411 RESID 103 (K): CB 33.927 33.927 34.246 -0.319 RESID 103 (K): H 7.840 7.840 7.848 -0.008 RESID 104 (D): N 120.706 120.706 118.265 2.441 RESID 104 (D): HA 4.499 4.499 4.737 -0.238 RESID 104 (D): C 175.300 175.300 176.174 -0.874 RESID 104 (D): CA 54.989 54.989 55.706 -0.718 RESID 104 (D): CB 41.292 41.292 41.582 -0.290 RESID 104 (D): H 8.533 8.533 8.784 -0.251 RESID 105 (S): N 111.957 111.957 115.403 -3.446 RESID 105 (S): HA 4.798 4.798 4.985 -0.187 RESID 105 (S): C 174.400 174.400 173.555 0.845 RESID 105 (S): CA 57.085 57.085 57.342 -0.257 RESID 105 (S): CB 64.825 64.825 66.106 -1.281 RESID 105 (S): H 7.593 7.593 7.667 -0.074 RESID 106 (I): N 117.998 117.998 119.049 -1.051 RESID 106 (I): HA 4.881 4.881 4.578 0.303 RESID 106 (I): CA 58.828 58.828 61.128 -2.300 RESID 106 (I): CB 41.368 41.368 41.635 -0.267 RESID 106 (I): H 8.603 8.603 8.194 0.409 RESID 107 (T): HA 4.861 4.861 4.887 -0.026 RESID 107 (T): CA 59.889 59.889 60.249 -0.360 RESID 107 (T): CB 72.297 72.297 70.780 1.517 RESID 108 (E): N 122.308 122.308 121.616 0.692 RESID 108 (E): HA 3.977 3.977 3.990 -0.013 RESID 108 (E): CA 60.890 60.890 61.022 -0.132 RESID 108 (E): CB 29.526 29.526 29.092 0.434 RESID 108 (E): H 9.466 9.466 9.088 0.378 RESID 109 (T): N 115.054 115.054 113.410 1.644 RESID 109 (T): HA 3.996 3.996 4.278 -0.282 RESID 109 (T): CA 66.447 66.447 66.291 0.156 RESID 109 (T): CB 68.440 68.440 68.149 0.291 RESID 109 (T): H 8.056 8.056 8.331 -0.275 RESID 110 (D): N 122.782 122.782 121.171 1.611 RESID 110 (D): HA 4.239 4.239 4.465 -0.226 RESID 110 (D): CA 57.660 57.660 56.370 1.290 RESID 110 (D): CB 41.009 41.009 41.031 -0.022 RESID 110 (D): H 7.724 7.724 7.860 -0.136 RESID 111 (M): N 118.815 118.815 117.312 1.503 RESID 111 (M): HA 3.697 3.697 4.347 -0.650 RESID 111 (M): CA 60.349 60.349 57.996 2.353 RESID 111 (M): CB 34.330 34.330 33.561 0.769 RESID 111 (M): H 7.838 7.838 7.689 0.149 RESID 112 (Q): N 119.936 119.936 119.745 0.191 RESID 112 (Q): HA 4.003 4.003 4.030 -0.027 RESID 112 (Q): CA 58.941 58.941 59.190 -0.249 RESID 112 (Q): CB 28.308 28.308 28.401 -0.093 RESID 112 (Q): H 8.306 8.306 8.814 -0.508 RESID 113 (K): N 122.060 122.060 119.462 2.598 RESID 113 (K): HA 3.978 3.978 4.183 -0.205 RESID 113 (K): CA 58.991 58.991 56.731 2.260 RESID 113 (K): CB 32.169 32.169 32.285 -0.116 RESID 113 (K): H 8.372 8.372 7.684 0.688 RESID 114 (A): N 119.673 119.673 122.083 -2.410 RESID 114 (A): HA 4.253 4.253 4.414 -0.161 RESID 114 (A): C 177.400 177.400 177.483 -0.083 RESID 114 (A): CA 52.116 52.116 52.059 0.057 RESID 114 (A): CB 19.202 19.202 17.686 1.516 RESID 114 (A): H 7.403 7.403 7.468 -0.065 RESID 115 (G): N 131.200 131.200 106.939 24.261 RESID 115 (G): C 175.300 175.300 174.462 0.838 RESID 115 (G): CA 45.484 45.484 45.169 0.315 RESID 115 (G): H 7.735 7.735 7.472 0.263 RESID 116 (M): N 118.811 118.811 119.476 -0.665 RESID 116 (M): HA 4.225 4.225 4.590 -0.365 RESID 116 (M): C 175.600 175.600 176.243 -0.643 RESID 116 (M): CA 56.950 56.950 54.336 2.614 RESID 116 (M): CB 33.851 33.851 34.025 -0.174 RESID 116 (M): H 7.489 7.489 7.677 -0.188 RESID 117 (S): N 118.393 118.393 116.449 1.944 RESID 117 (S): HA 4.374 4.374 4.626 -0.252 RESID 117 (S): C 174.800 174.800 175.332 -0.532 RESID 117 (S): CA 56.930 56.930 57.269 -0.339 RESID 117 (S): CB 65.623 65.623 64.406 1.218 RESID 117 (S): H 8.537 8.537 8.361 0.176 RESID 118 (A): N 124.185 124.185 129.797 -5.612 RESID 118 (A): HA 3.946 3.946 3.891 0.055 RESID 118 (A): C 170.200 170.200 179.583 -9.383 RESID 118 (A): CA 55.627 55.627 55.472 0.155 RESID 118 (A): CB 17.964 17.964 18.060 -0.096 RESID 118 (A): H 8.824 8.824 9.155 -0.331 RESID 119 (E): N 117.484 117.484 118.453 -0.969 RESID 119 (E): HA 3.954 3.954 3.944 0.010 RESID 119 (E): C 169.700 169.700 178.912 -9.212 RESID 119 (E): CA 60.016 60.016 59.305 0.711 RESID 119 (E): CB 28.990 28.990 29.074 -0.084 RESID 119 (E): H 8.747 8.747 8.817 -0.070 RESID 120 (Q): N 121.575 121.575 117.100 4.475 RESID 120 (Q): HA 3.932 3.932 4.196 -0.264 RESID 120 (Q): C 177.900 177.900 178.459 -0.559 RESID 120 (Q): CA 59.022 59.022 57.530 1.492 RESID 120 (Q): CB 28.870 28.870 29.066 -0.196 RESID 120 (Q): H 7.716 7.716 7.721 -0.005 RESID 121 (I): N 120.829 120.829 121.653 -0.824 RESID 121 (I): HA 3.511 3.511 3.657 -0.146 RESID 121 (I): CA 65.948 65.948 65.795 0.153 RESID 121 (I): CB 38.026 38.026 37.841 0.185 RESID 121 (I): H 8.282 8.282 8.211 0.071 RESID 122 (E): N 119.183 119.183 118.188 0.995 RESID 122 (E): HA 3.760 3.760 4.016 -0.256 RESID 122 (E): C 178.900 178.900 178.371 0.529 RESID 122 (E): CA 59.188 59.188 58.359 0.829 RESID 122 (E): CB 28.963 28.963 29.279 -0.316 RESID 122 (E): H 8.192 8.192 8.523 -0.331 RESID 123 (Y): N 120.766 120.766 120.197 0.569 RESID 123 (Y): HA 4.010 4.010 4.236 -0.226 RESID 123 (Y): C 177.700 177.700 177.360 0.340 RESID 123 (Y): CA 61.797 61.797 61.425 0.372 RESID 123 (Y): CB 37.919 37.919 38.950 -1.032 RESID 123 (Y): H 7.637 7.637 7.650 -0.013 RESID 124 (V): N 122.269 122.269 119.365 2.904 RESID 124 (V): HA 3.139 3.139 3.310 -0.171 RESID 124 (V): C 170.900 170.900 177.737 -6.837 RESID 124 (V): CA 67.172 67.172 66.783 0.389 RESID 124 (V): CB 31.308 31.308 31.308 -0.000 RESID 124 (V): H 7.976 7.976 8.308 -0.332 RESID 125 (K): N 117.140 117.140 117.536 -0.396 RESID 125 (K): HA 3.189 3.189 3.106 0.083 RESID 125 (K): CA 58.878 58.878 58.714 0.164 RESID 125 (K): CB 32.179 32.179 32.087 0.092 RESID 125 (K): H 7.967 7.967 7.953 0.014 RESID 126 (A): N 118.076 118.076 117.749 0.327 RESID 126 (A): HA 4.174 4.174 4.279 -0.105 RESID 126 (A): C 178.500 178.500 177.882 0.618 RESID 126 (A): CA 52.910 52.910 53.300 -0.390 RESID 126 (A): CB 19.425 19.425 19.245 0.180 RESID 126 (A): H 7.386 7.386 7.318 0.068 RESID 127 (N): N 114.608 114.608 117.014 -2.406 RESID 127 (N): HA 4.647 4.647 4.467 0.180 RESID 127 (N): C 173.900 173.900 175.680 -1.780 RESID 127 (N): CA 54.749 54.749 54.318 0.431 RESID 127 (N): CB 41.696 41.696 40.002 1.694 RESID 127 (N): H 7.276 7.276 7.722 -0.446 RESID 128 (L): N 122.909 122.909 123.193 -0.284 RESID 128 (L): HA 4.529 4.529 4.703 -0.174 RESID 128 (L): CA 53.867 53.867 52.739 1.128 RESID 128 (L): CB 41.539 41.539 41.697 -0.158 RESID 128 (L): H 7.985 7.985 7.947 0.038 RESID 129 (P): HA 4.448 4.448 4.617 -0.169 RESID 129 (P): C 177.500 177.500 175.943 1.557 RESID 129 (P): CA 62.193 62.193 62.277 -0.084 RESID 129 (P): CB 32.142 32.142 32.836 -0.694 RESID 130 (Q): N 122.257 122.257 120.400 1.857 RESID 130 (Q): HA 4.110 4.110 4.593 -0.483 RESID 130 (Q): CA 56.201 56.201 55.507 0.694 RESID 130 (Q): CB 30.013 30.013 28.659 1.354 RESID 130 (Q): H 8.493 8.493 8.668 -0.175 RESID 131 (K): N 125.905 125.905 122.345 3.560 RESID 131 (K): HA 4.181 4.181 4.526 -0.345 RESID 131 (K): C 176.400 176.400 175.610 0.790 RESID 131 (K): CA 56.137 56.137 55.176 0.961 RESID 131 (K): CB 35.078 35.078 34.737 0.341 RESID 131 (K): H 8.180 8.180 8.096 0.084 RESID 132 (G): N 123.073 123.073 111.962 11.111 RESID 132 (G): H 8.071 8.071 8.527 -0.456 RESID 133 (D): CA 54.013 54.013 52.880 1.133 RESID 133 (D): CB 40.622 40.622 42.536 -1.914 RESID 134 (G): N 108.689 108.689 113.190 -4.501 RESID 134 (G): CA 45.194 45.194 45.691 -0.497 RESID 134 (G): H 7.729 7.729 8.393 -0.664 RESID 135 (Y): HA 4.723 4.723 5.039 -0.316 RESID 135 (Y): C 175.300 175.300 174.875 0.425 RESID 135 (Y): CA 58.138 58.138 57.477 0.661 RESID 135 (Y): CB 40.943 40.943 41.238 -0.295 RESID 136 (D): N 122.768 122.768 123.595 -0.827 RESID 136 (D): HA 4.547 4.547 4.872 -0.325 RESID 136 (D): C 175.100 175.100 176.531 -1.431 RESID 136 (D): CA 52.882 52.882 53.391 -0.509 RESID 136 (D): CB 41.308 41.308 41.637 -0.329 RESID 136 (D): H 8.737 8.737 9.047 -0.310 RESID 137 (Y): N 124.052 124.052 125.861 -1.809 RESID 137 (Y): HA 4.218 4.218 4.554 -0.336 RESID 137 (Y): C 176.000 176.000 175.627 0.373 RESID 137 (Y): CA 58.786 58.786 58.816 -0.030 RESID 137 (Y): CB 38.481 38.481 37.668 0.813 RESID 137 (Y): H 7.526 7.526 8.210 -0.684 RESID 138 (A): N 124.484 124.484 123.172 1.312 RESID 138 (A): HA 3.867 3.867 3.939 -0.072 RESID 138 (A): CA 54.520 54.520 53.803 0.716 RESID 138 (A): CB 18.142 18.142 17.262 0.880 RESID 138 (A): H 7.839 7.839 8.489 -0.650 RESID 139 (A): N 119.418 119.418 121.509 -2.091 RESID 139 (A): HA 4.070 4.070 4.179 -0.109 RESID 139 (A): CA 53.304 53.304 54.934 -1.630 RESID 139 (A): CB 18.856 18.856 18.384 0.472 RESID 139 (A): H 7.632 7.632 8.062 -0.430 RESID 140 (W): N 119.411 119.411 120.040 -0.629 RESID 140 (W): HA 4.443 4.443 4.425 0.018 RESID 140 (W): C 169.900 169.900 177.780 -7.880 RESID 140 (W): CA 58.403 58.403 61.261 -2.858 RESID 140 (W): CB 30.053 30.053 29.734 0.319 RESID 140 (W): H 7.618 7.618 7.484 0.134 RESID 141 (V): N 119.003 119.003 117.952 1.051 RESID 141 (V): HA 3.788 3.788 3.354 0.434 RESID 141 (V): C 177.600 177.600 177.321 0.279 RESID 141 (V): CA 62.843 62.843 64.734 -1.891 RESID 141 (V): CB 32.438 32.438 32.536 -0.098 RESID 141 (V): H 7.715 7.715 8.107 -0.392 RESID 142 (K): N 123.396 123.396 118.340 5.056 RESID 142 (K): HA 4.183 4.183 4.395 -0.212 RESID 142 (K): CA 56.610 56.610 55.397 1.213 RESID 142 (K): CB 32.952 32.952 32.912 0.040 RESID 142 (K): H 7.655 7.655 8.038 -0.383 RESID 143 (T): N 114.838 114.838 110.177 4.661 RESID 143 (T): HA 4.262 4.262 3.962 0.300 RESID 143 (T): CA 61.601 61.601 62.986 -1.385 RESID 143 (T): CB 69.843 69.843 66.266 3.577 RESID 143 (T): H 7.904 7.904 8.051 -0.147 N HA C CA CB H RESID 3 (S): -2.875 ----- 1.018 -3.245 1.105 -1.086 RESID 4 (S): -2.762 -0.902 -0.726 0.607 -0.023 0.377 RESID 5 (G): -1.726 ----- 3.621 0.755 ----- 0.060 RESID 6 (V): 0.726 -0.087 ----- 0.492 0.289 -0.549 RESID 7 (T): -2.778 -0.284 ----- 1.538 0.193 0.296 RESID 8 (A): -0.181 -0.217 ----- 0.230 -0.914 0.054 RESID 9 (E): 0.475 -0.248 -9.749 0.328 -0.008 0.075 RESID 10 (Q): 2.684 -0.519 -0.767 -0.534 0.347 -0.625 RESID 11 (M): 1.842 -0.361 0.772 0.129 -0.829 0.243 RESID 12 (Q): 0.894 -0.123 0.303 0.618 -1.395 -0.105 RESID 13 (E): 1.241 -0.172 -8.698 0.907 -0.829 -0.469 RESID 14 (F): -1.278 0.470 1.246 -2.663 -1.184 -0.130 RESID 15 (K): 3.043 2.057 -0.105 1.106 0.807 1.073 RESID 16 (Q): -0.534 0.160 -8.638 0.210 -0.064 0.570 RESID 17 (S): -0.583 -0.002 -1.924 -0.635 -0.469 -0.345 RESID 18 (F): 5.428 -1.431 0.307 4.814 2.356 0.722 RESID 19 (D): -6.303 -0.240 1.438 -0.562 -1.215 0.892 RESID 20 (A): 1.448 -0.169 -9.340 0.354 -0.893 -0.383 RESID 21 (F): -2.508 -0.350 -1.290 0.073 -0.817 -0.283 RESID 22 (D): 2.161 -0.340 0.000 -2.741 -4.308 -1.063 RESID 23 (G): 1.408 ----- -0.102 2.076 ----- -1.140 RESID 24 (N): -4.393 -0.090 -0.436 -1.928 -2.882 -0.962 RESID 25 (H): -0.979 0.041 -0.036 -0.550 -0.742 -1.724 RESID 26 (D): -2.071 0.210 ----- -2.572 -0.252 0.024 RESID 27 (G): 7.384 ----- -0.125 1.319 ----- 2.309 RESID 28 (I): 1.487 0.635 2.652 -0.353 2.227 0.709 RESID 29 (L): 6.211 0.662 1.001 -0.225 -4.910 0.300 RESID 30 (D): 4.193 -0.081 -1.616 -0.686 -2.539 0.819 RESID 31 (K): -7.545 -0.532 -8.169 1.436 0.559 -0.422 RESID 32 (L): 3.033 0.294 -1.027 -0.008 -0.344 -0.569 RESID 33 (E): 4.817 -0.089 ----- 1.623 1.890 0.979 RESID 34 (F): -3.664 0.092 -0.500 -0.532 -2.197 0.866 RESID 35 (R): 2.616 0.021 1.035 -0.457 0.176 -1.040 RESID 36 (S): 0.111 -0.125 ----- 0.422 -0.265 -0.090 RESID 37 (C): 1.891 -0.621 ----- -2.272 -1.177 -0.832 RESID 38 (L): -1.237 -0.024 -8.402 0.674 -0.129 0.050 RESID 39 (S): -1.523 -0.478 0.633 -0.224 -0.389 0.428 RESID 40 (S): 1.879 -0.081 -0.009 0.481 -0.211 -0.111 RESID 41 (M): -2.032 -0.048 -0.306 0.229 0.942 -0.502 RESID 42 (G): 0.583 ----- 0.409 0.590 ----- -0.083 RESID 43 (L): -2.234 -0.383 -0.949 -0.873 0.154 -0.354 RESID 44 (I): -0.854 -0.132 -0.052 -1.183 0.425 -0.772 RESID 45 (D): -1.653 -0.334 0.022 1.548 -3.771 -0.134 RESID 46 (I): -1.195 -0.317 0.302 0.691 2.899 -0.533 RESID 47 (D): -0.999 0.095 -0.566 -2.983 -0.265 0.234 RESID 48 (F): 1.465 -0.023 1.712 -0.204 0.095 0.211 RESID 49 (T): -5.543 -0.129 0.657 1.659 -0.227 0.664 RESID 50 (G): -1.668 ----- ----- 0.630 ----- -0.732 RESID 51 (G): -0.510 ----- ----- 0.476 ----- -0.032 RESID 52 (E): 1.757 -0.231 -0.460 1.309 -0.515 0.051 RESID 53 (D): 5.964 -0.011 0.284 0.327 3.060 -0.150 RESID 54 (A): 1.975 0.024 -8.457 0.781 -0.170 0.243 RESID 55 (Q): 0.570 0.064 0.360 0.133 0.035 -0.128 RESID 56 (Y): -0.107 0.091 -0.490 -0.669 -0.800 -0.148 RESID 57 (D): 0.085 -0.566 0.355 0.268 -0.663 0.267 RESID 58 (A): -0.651 -0.057 -9.666 -0.037 -0.452 -0.741 RESID 59 (I): 1.762 0.068 0.549 0.874 1.044 0.264 RESID 60 (Y): -0.740 -0.135 1.093 0.729 -0.406 0.118 RESID 61 (N): 2.522 -0.226 -0.156 0.283 0.036 -0.368 RESID 62 (N): 1.886 -0.228 ----- 0.517 -0.981 0.130 RESID 63 (V): 3.922 -0.574 ----- 1.158 -0.150 0.671 RESID 64 (T): -5.367 -0.784 2.303 2.411 -0.281 0.031 RESID 65 (K): -8.974 -0.515 -0.362 0.060 -2.540 -2.155 RESID 66 (G): -0.282 ----- 1.804 -0.036 ----- -0.224 RESID 67 (E): 1.162 -0.402 0.598 1.625 -1.754 -0.404 RESID 68 (N): 0.765 -0.274 -0.256 0.333 -2.920 0.147 RESID 69 (G): -3.288 ----- -1.140 -0.907 ----- -1.649 RESID 70 (V): 5.636 -1.121 0.838 2.097 0.772 0.877 RESID 71 (S): 2.949 0.079 -0.875 0.640 -0.745 0.821 RESID 72 (F): 4.167 -0.696 -0.169 0.217 -0.477 0.371 RESID 73 (D): -1.145 -0.586 0.538 1.218 0.418 -0.127 RESID 74 (N): -0.181 0.091 -0.113 -0.920 -1.663 -0.205 RESID 75 (Y): 4.511 -0.282 -1.308 0.071 0.380 0.218 RESID 76 (V): 0.325 -0.923 -0.888 -0.133 0.218 0.461 RESID 77 (Q): -3.127 -0.205 -0.253 -0.288 -0.787 -1.365 RESID 78 (Y): -2.055 -0.334 -0.617 0.472 0.483 -0.569 RESID 79 (M): -0.817 -0.058 -7.771 -0.674 -1.602 -0.347 RESID 80 (K): 2.079 -0.250 -0.488 0.232 0.420 0.072 RESID 81 (E): -0.280 -0.116 0.904 -0.129 -0.013 -0.540 RESID 82 (K): 1.702 -0.271 ----- -1.167 -1.640 0.323 RESID 83 (N): 2.196 -0.121 -0.063 -0.530 -0.753 0.073 RESID 84 (D): -0.685 -0.009 ----- -2.547 -0.176 -0.443 RESID 85 (E): 4.563 -0.038 ----- 1.577 2.431 -0.489 RESID 86 (N): -0.679 0.348 ----- -1.582 0.758 0.558 RESID 87 (P): ----- 0.222 ----- -1.518 0.130 ----- RESID 88 (S): -3.400 ----- ----- -0.807 0.807 -0.161 RESID 89 (P): ----- -0.336 0.810 1.920 0.133 ----- RESID 90 (E): -2.759 -0.029 -0.292 -0.834 0.641 -0.268 RESID 91 (Q): 1.560 -0.073 -0.122 -0.005 0.586 -0.398 RESID 92 (L): -0.585 -0.349 0.125 -0.036 -0.489 0.177 RESID 93 (N): -0.080 0.159 0.509 -0.293 0.174 0.188 RESID 94 (E): 1.114 -0.140 -0.305 0.081 0.145 -0.213 RESID 95 (I): -0.828 -0.124 0.782 2.020 1.311 -0.130 RESID 96 (F): -1.255 0.328 0.955 -3.510 -0.967 -0.518 RESID 97 (S): 1.558 -0.102 0.816 0.374 0.014 0.058 RESID 98 (T): -2.538 0.017 0.636 -0.544 -0.003 0.043 RESID 99 (I): -1.461 0.382 -0.421 -1.410 0.543 0.034 RESID 100 (A): 4.059 0.211 ----- 1.479 1.158 0.532 RESID 101 (A): 0.134 0.073 ----- 0.253 0.936 -0.275 RESID 102 (G): -2.753 ----- -0.210 0.365 ----- -0.145 RESID 103 (K): 0.366 -0.331 0.716 1.411 -0.319 -0.008 RESID 104 (D): 2.441 -0.238 -0.874 -0.718 -0.290 -0.251 RESID 105 (S): -3.446 -0.187 0.845 -0.257 -1.281 -0.074 RESID 106 (I): -1.051 0.303 ----- -2.300 -0.267 0.409 RESID 107 (T): ----- -0.026 ----- -0.360 1.517 ----- RESID 108 (E): 0.692 -0.013 ----- -0.132 0.434 0.378 RESID 109 (T): 1.644 -0.282 ----- 0.156 0.291 -0.275 RESID 110 (D): 1.611 -0.226 ----- 1.290 -0.022 -0.136 RESID 111 (M): 1.503 -0.650 ----- 2.353 0.769 0.149 RESID 112 (Q): 0.191 -0.027 ----- -0.249 -0.093 -0.508 RESID 113 (K): 2.598 -0.205 ----- 2.260 -0.116 0.688 RESID 114 (A): -2.410 -0.161 -0.083 0.057 1.516 -0.065 RESID 115 (G): 24.261 ----- 0.838 0.315 ----- 0.263 RESID 116 (M): -0.665 -0.365 -0.643 2.614 -0.174 -0.188 RESID 117 (S): 1.944 -0.252 -0.532 -0.339 1.218 0.176 RESID 118 (A): -5.612 0.055 -9.383 0.155 -0.096 -0.331 RESID 119 (E): -0.969 0.010 -9.212 0.711 -0.084 -0.070 RESID 120 (Q): 4.475 -0.264 -0.559 1.492 -0.196 -0.005 RESID 121 (I): -0.824 -0.146 ----- 0.153 0.185 0.071 RESID 122 (E): 0.995 -0.256 0.529 0.829 -0.316 -0.331 RESID 123 (Y): 0.569 -0.226 0.340 0.372 -1.032 -0.013 RESID 124 (V): 2.904 -0.171 -6.837 0.389 -0.000 -0.332 RESID 125 (K): -0.396 0.083 ----- 0.164 0.092 0.014 RESID 126 (A): 0.327 -0.105 0.618 -0.390 0.180 0.068 RESID 127 (N): -2.406 0.180 -1.780 0.431 1.694 -0.446 RESID 128 (L): -0.284 -0.174 ----- 1.128 -0.158 0.038 RESID 129 (P): ----- -0.169 1.557 -0.084 -0.694 ----- RESID 130 (Q): 1.857 -0.483 ----- 0.694 1.354 -0.175 RESID 131 (K): 3.560 -0.345 0.790 0.961 0.341 0.084 RESID 132 (G): 11.111 ----- ----- ----- ----- -0.456 RESID 133 (D): ----- ----- ----- 1.133 -1.914 ----- RESID 134 (G): -4.501 ----- ----- -0.497 ----- -0.664 RESID 135 (Y): ----- -0.316 0.425 0.661 -0.295 ----- RESID 136 (D): -0.827 -0.325 -1.431 -0.509 -0.329 -0.310 RESID 137 (Y): -1.809 -0.336 0.373 -0.030 0.813 -0.684 RESID 138 (A): 1.312 -0.072 ----- 0.716 0.880 -0.650 RESID 139 (A): -2.091 -0.109 ----- -1.630 0.472 -0.430 RESID 140 (W): -0.629 0.018 -7.880 -2.858 0.319 0.134 RESID 141 (V): 1.051 0.434 0.279 -1.891 -0.098 -0.392 RESID 142 (K): 5.056 -0.212 ----- 1.213 0.040 -0.383 RESID 143 (T): 4.661 0.300 ----- -1.385 3.577 -0.147 DATA CS_STAT_INFO N RMS: 3.599 ppm Count: 135 Average Difference: -0.441 +/- 3.585 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 145 Average Difference: 0.101 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 3.234 ppm Count: 104 Average Difference: 0.897 +/- 3.122 ppm DATA CS_STAT_INFO CA RMS: 1.258 ppm Count: 141 Average Difference: -0.090 +/- 1.260 ppm DATA CS_STAT_INFO CB RMS: 1.257 ppm Count: 129 Average Difference: 0.118 +/- 1.256 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 135 Average Difference: 0.099 +/- 0.568 ppm ############################################################################ For conformer 47: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 174.576 4.324 RESID 2 (S): CA 57.200 57.200 57.480 -0.280 RESID 3 (S): N 121.400 121.400 119.202 2.198 RESID 3 (S): C 174.700 174.700 173.684 1.016 RESID 3 (S): CA 54.500 54.500 59.371 -4.871 RESID 3 (S): CB 63.800 63.800 62.738 1.062 RESID 3 (S): H 7.600 7.600 8.593 -0.993 RESID 4 (S): N 118.232 118.232 121.541 -3.309 RESID 4 (S): HA 4.352 4.352 4.532 -0.180 RESID 4 (S): C 175.000 175.000 174.670 0.330 RESID 4 (S): CA 58.739 58.739 58.219 0.520 RESID 4 (S): CB 63.735 63.735 63.402 0.333 RESID 4 (S): H 8.245 8.245 8.127 0.118 RESID 5 (G): N 111.015 111.015 113.662 -2.647 RESID 5 (G): C 175.900 175.900 172.688 3.212 RESID 5 (G): CA 45.178 45.178 44.892 0.285 RESID 5 (G): H 8.282 8.282 8.358 -0.076 RESID 6 (V): N 119.582 119.582 120.696 -1.114 RESID 6 (V): HA 4.336 4.336 4.456 -0.120 RESID 6 (V): CA 61.360 61.360 60.745 0.615 RESID 6 (V): CB 33.324 33.324 33.589 -0.265 RESID 6 (V): H 7.829 7.829 7.906 -0.077 RESID 7 (T): N 118.152 118.152 119.095 -0.943 RESID 7 (T): HA 4.319 4.319 4.445 -0.126 RESID 7 (T): CA 61.162 61.162 61.245 -0.083 RESID 7 (T): CB 71.098 71.098 71.021 0.077 RESID 7 (T): H 8.366 8.366 8.468 -0.102 RESID 8 (A): N 124.443 124.443 130.216 -5.773 RESID 8 (A): HA 4.013 4.013 4.184 -0.171 RESID 8 (A): CA 55.321 55.321 54.763 0.558 RESID 8 (A): CB 17.954 17.954 18.651 -0.697 RESID 8 (A): H 8.796 8.796 8.805 -0.009 RESID 9 (E): N 118.606 118.606 118.511 0.095 RESID 9 (E): HA 3.922 3.922 3.967 -0.045 RESID 9 (E): C 169.300 169.300 178.482 -9.182 RESID 9 (E): CA 60.093 60.093 59.556 0.537 RESID 9 (E): CB 28.933 28.933 29.417 -0.484 RESID 9 (E): H 8.646 8.646 7.846 0.800 RESID 10 (Q): N 121.225 121.225 119.503 1.722 RESID 10 (Q): HA 3.693 3.693 4.464 -0.771 RESID 10 (Q): C 177.800 177.800 178.853 -1.053 RESID 10 (Q): CA 58.328 58.328 58.672 -0.344 RESID 10 (Q): CB 28.672 28.672 28.696 -0.024 RESID 10 (Q): H 7.685 7.685 7.512 0.173 RESID 11 (M): N 118.608 118.608 115.458 3.150 RESID 11 (M): HA 4.312 4.312 4.533 -0.221 RESID 11 (M): C 178.800 178.800 177.630 1.170 RESID 11 (M): CA 57.764 57.764 57.272 0.492 RESID 11 (M): CB 30.911 30.911 31.911 -1.000 RESID 11 (M): H 8.346 8.346 8.048 0.298 RESID 12 (Q): N 118.886 118.886 116.774 2.112 RESID 12 (Q): HA 4.054 4.054 4.201 -0.147 RESID 12 (Q): C 178.500 178.500 178.016 0.484 RESID 12 (Q): CA 58.776 58.776 57.810 0.966 RESID 12 (Q): CB 28.168 28.168 29.477 -1.309 RESID 12 (Q): H 7.737 7.737 7.789 -0.052 RESID 13 (E): N 121.503 121.503 120.857 0.646 RESID 13 (E): HA 4.057 4.057 4.092 -0.035 RESID 13 (E): C 170.100 170.100 179.376 -9.276 RESID 13 (E): CA 59.477 59.477 59.241 0.236 RESID 13 (E): CB 29.118 29.118 29.892 -0.774 RESID 13 (E): H 7.614 7.614 7.923 -0.309 RESID 14 (F): N 119.656 119.656 119.887 -0.231 RESID 14 (F): HA 5.120 5.120 4.453 0.667 RESID 14 (F): C 178.400 178.400 176.782 1.618 RESID 14 (F): CA 57.878 57.878 60.285 -2.407 RESID 14 (F): CB 37.830 37.830 39.107 -1.277 RESID 14 (F): H 8.661 8.661 8.995 -0.334 RESID 15 (K): N 121.752 121.752 119.213 2.539 RESID 15 (K): HA 4.030 4.030 2.558 1.472 RESID 15 (K): C 177.600 177.600 177.886 -0.286 RESID 15 (K): CA 59.095 59.095 58.211 0.884 RESID 15 (K): CB 32.008 32.008 31.131 0.877 RESID 15 (K): H 8.620 8.620 7.369 1.251 RESID 16 (Q): N 117.648 117.648 118.006 -0.358 RESID 16 (Q): HA 4.132 4.132 3.954 0.178 RESID 16 (Q): C 169.500 169.500 178.542 -9.042 RESID 16 (Q): CA 59.172 59.172 57.955 1.217 RESID 16 (Q): CB 28.548 28.548 28.144 0.404 RESID 16 (Q): H 7.994 7.994 7.548 0.446 RESID 17 (S): N 115.990 115.990 116.884 -0.894 RESID 17 (S): HA 4.353 4.353 4.252 0.101 RESID 17 (S): C 175.100 175.100 176.773 -1.673 RESID 17 (S): CA 61.404 61.404 62.110 -0.706 RESID 17 (S): CB 62.851 62.851 63.077 -0.226 RESID 17 (S): H 8.238 8.238 8.183 0.055 RESID 18 (F): N 124.236 124.236 119.847 4.389 RESID 18 (F): HA 3.626 3.626 5.014 -1.388 RESID 18 (F): C 177.400 177.400 177.743 -0.343 RESID 18 (F): CA 62.408 62.408 58.193 4.215 RESID 18 (F): CB 40.164 40.164 38.014 2.150 RESID 18 (F): H 8.605 8.605 7.946 0.659 RESID 19 (D): N 116.393 116.393 122.748 -6.355 RESID 19 (D): HA 4.297 4.297 4.316 -0.019 RESID 19 (D): C 178.900 178.900 178.935 -0.035 RESID 19 (D): CA 57.151 57.151 57.739 -0.588 RESID 19 (D): CB 40.100 40.100 40.105 -0.005 RESID 19 (D): H 8.539 8.539 7.752 0.787 RESID 20 (A): N 121.291 121.291 122.412 -1.121 RESID 20 (A): HA 3.865 3.865 3.947 -0.082 RESID 20 (A): C 169.300 169.300 178.663 -9.363 RESID 20 (A): CA 54.443 54.443 54.524 -0.081 RESID 20 (A): CB 17.830 17.830 18.237 -0.407 RESID 20 (A): H 7.600 7.600 7.805 -0.205 RESID 21 (F): N 114.007 114.007 113.145 0.862 RESID 21 (F): HA 4.287 4.287 4.816 -0.529 RESID 21 (F): C 175.000 175.000 174.516 0.484 RESID 21 (F): CA 59.469 59.469 56.934 2.535 RESID 21 (F): CB 39.508 39.508 39.689 -0.181 RESID 21 (F): H 7.308 7.308 7.771 -0.463 RESID 22 (D): N 122.514 122.514 119.671 2.843 RESID 22 (D): HA 4.402 4.402 5.115 -0.713 RESID 22 (D): C 177.500 177.500 176.770 0.730 RESID 22 (D): CA 52.146 52.146 53.304 -1.158 RESID 22 (D): CB 38.170 38.170 43.950 -5.780 RESID 22 (D): H 7.356 7.356 7.441 -0.085 RESID 23 (G): N 111.760 111.760 111.985 -0.225 RESID 23 (G): C 174.300 174.300 174.485 -0.185 RESID 23 (G): CA 47.327 47.327 45.444 1.883 RESID 23 (G): H 7.578 7.578 9.658 -2.080 RESID 24 (N): N 113.459 113.459 119.607 -6.148 RESID 24 (N): HA 4.578 4.578 4.658 -0.080 RESID 24 (N): C 175.100 175.100 176.051 -0.951 RESID 24 (N): CA 50.900 50.900 52.855 -1.955 RESID 24 (N): CB 36.737 36.737 38.895 -2.158 RESID 24 (N): H 7.506 7.506 8.029 -0.523 RESID 25 (H): N 115.226 115.226 116.708 -1.482 RESID 25 (H): HA 4.194 4.194 4.508 -0.314 RESID 25 (H): C 174.100 174.100 174.876 -0.776 RESID 25 (H): CA 56.193 56.193 57.869 -1.676 RESID 25 (H): CB 26.312 26.312 28.659 -2.346 RESID 25 (H): H 7.567 7.567 9.409 -1.842 RESID 26 (D): N 118.449 118.449 119.557 -1.108 RESID 26 (D): HA 4.650 4.650 4.524 0.126 RESID 26 (D): CA 53.145 53.145 55.279 -2.134 RESID 26 (D): CB 40.831 40.831 41.414 -0.583 RESID 26 (D): H 8.209 8.209 8.178 0.031 RESID 27 (G): N 113.412 113.412 105.489 7.923 RESID 27 (G): C 172.600 172.600 172.903 -0.303 RESID 27 (G): CA 45.746 45.746 45.048 0.698 RESID 27 (G): H 10.418 10.418 8.661 1.757 RESID 28 (I): N 117.354 117.354 114.839 2.515 RESID 28 (I): HA 4.773 4.773 4.664 0.109 RESID 28 (I): C 175.500 175.500 172.757 2.743 RESID 28 (I): CA 58.674 58.674 58.902 -0.228 RESID 28 (I): CB 42.992 42.992 41.369 1.623 RESID 28 (I): H 7.656 7.656 7.027 0.629 RESID 29 (L): N 126.371 126.371 121.030 5.341 RESID 29 (L): HA 5.405 5.405 5.067 0.338 RESID 29 (L): C 176.000 176.000 174.890 1.110 RESID 29 (L): CA 52.435 52.435 52.532 -0.097 RESID 29 (L): CB 41.776 41.776 46.476 -4.700 RESID 29 (L): H 8.920 8.920 8.610 0.310 RESID 30 (D): N 125.973 125.973 122.290 3.683 RESID 30 (D): HA 4.658 4.658 4.813 -0.155 RESID 30 (D): C 174.700 174.700 176.650 -1.950 RESID 30 (D): CA 52.633 52.633 52.690 -0.057 RESID 30 (D): CB 40.606 40.606 43.863 -3.257 RESID 30 (D): H 9.230 9.230 8.745 0.485 RESID 31 (K): N 116.128 116.128 123.365 -7.237 RESID 31 (K): HA 3.583 3.583 4.183 -0.600 RESID 31 (K): C 170.100 170.100 178.660 -8.560 RESID 31 (K): CA 60.769 60.769 59.572 1.197 RESID 31 (K): CB 33.070 33.070 32.537 0.533 RESID 31 (K): H 8.140 8.140 8.660 -0.520 RESID 32 (L): N 120.781 120.781 118.861 1.920 RESID 32 (L): HA 4.126 4.126 4.031 0.095 RESID 32 (L): C 177.500 177.500 178.591 -1.091 RESID 32 (L): CA 57.668 57.668 58.343 -0.675 RESID 32 (L): CB 41.405 41.405 41.998 -0.593 RESID 32 (L): H 8.005 8.005 8.788 -0.783 RESID 33 (E): N 124.356 124.356 118.001 6.355 RESID 33 (E): HA 4.113 4.113 4.140 -0.027 RESID 33 (E): CA 59.037 59.037 59.175 -0.138 RESID 33 (E): CB 31.189 31.189 29.626 1.563 RESID 33 (E): H 8.790 8.790 8.130 0.660 RESID 34 (F): N 118.327 118.327 121.544 -3.217 RESID 34 (F): HA 4.300 4.300 4.354 -0.054 RESID 34 (F): C 176.500 176.500 176.982 -0.482 RESID 34 (F): CA 59.766 59.766 59.414 0.352 RESID 34 (F): CB 36.975 36.975 39.190 -2.215 RESID 34 (F): H 9.487 9.487 8.910 0.577 RESID 35 (R): N 121.806 121.806 120.177 1.629 RESID 35 (R): HA 3.118 3.118 3.553 -0.435 RESID 35 (R): C 178.700 178.700 178.170 0.530 RESID 35 (R): CA 59.739 59.739 59.745 -0.007 RESID 35 (R): CB 29.600 29.600 29.527 0.073 RESID 35 (R): H 7.099 7.099 8.540 -1.441 RESID 36 (S): N 115.789 115.789 115.847 -0.058 RESID 36 (S): HA 3.957 3.957 4.089 -0.132 RESID 36 (S): CA 61.673 61.673 61.845 -0.172 RESID 36 (S): CB 62.650 62.650 62.810 -0.160 RESID 36 (S): H 7.690 7.690 7.972 -0.282 RESID 37 (C): N 123.683 123.683 122.208 1.475 RESID 37 (C): HA 2.067 2.067 3.694 -1.627 RESID 37 (C): CA 61.148 61.148 63.859 -2.711 RESID 37 (C): CB 26.027 26.027 27.708 -1.681 RESID 37 (C): H 7.528 7.528 8.184 -0.656 RESID 38 (L): N 117.642 117.642 118.712 -1.070 RESID 38 (L): HA 3.701 3.701 3.710 -0.009 RESID 38 (L): C 170.300 170.300 178.454 -8.154 RESID 38 (L): CA 58.198 58.198 57.294 0.905 RESID 38 (L): CB 41.143 41.143 40.974 0.169 RESID 38 (L): H 7.901 7.901 7.915 -0.014 RESID 39 (S): N 115.268 115.268 116.644 -1.376 RESID 39 (S): HA 4.118 4.118 4.488 -0.370 RESID 39 (S): C 178.300 178.300 177.541 0.759 RESID 39 (S): CA 61.488 61.488 61.403 0.085 RESID 39 (S): CB 62.551 62.551 62.669 -0.118 RESID 39 (S): H 8.344 8.344 8.076 0.268 RESID 40 (S): N 119.842 119.842 117.002 2.840 RESID 40 (S): HA 4.253 4.253 4.255 -0.002 RESID 40 (S): C 175.800 175.800 175.590 0.210 RESID 40 (S): CA 61.687 61.687 60.059 1.628 RESID 40 (S): CB 63.050 63.050 62.741 0.309 RESID 40 (S): H 7.900 7.900 7.849 0.051 RESID 41 (M): N 117.799 117.799 119.284 -1.485 RESID 41 (M): HA 4.427 4.427 4.439 -0.012 RESID 41 (M): C 176.200 176.200 175.990 0.210 RESID 41 (M): CA 56.154 56.154 56.077 0.077 RESID 41 (M): CB 34.320 34.320 33.835 0.485 RESID 41 (M): H 7.364 7.364 7.577 -0.213 RESID 42 (G): N 107.942 107.942 107.091 0.851 RESID 42 (G): C 175.100 175.100 174.302 0.798 RESID 42 (G): CA 46.107 46.107 45.336 0.771 RESID 42 (G): H 7.741 7.741 7.683 0.058 RESID 43 (L): N 118.548 118.548 119.632 -1.084 RESID 43 (L): HA 4.192 4.192 4.733 -0.541 RESID 43 (L): C 176.200 176.200 177.127 -0.927 RESID 43 (L): CA 55.772 55.772 56.015 -0.243 RESID 43 (L): CB 43.192 43.192 43.855 -0.663 RESID 43 (L): H 7.721 7.721 8.409 -0.688 RESID 44 (I): N 112.479 112.479 113.629 -1.150 RESID 44 (I): HA 4.327 4.327 4.368 -0.041 RESID 44 (I): C 174.200 174.200 173.607 0.593 RESID 44 (I): CA 58.969 58.969 60.296 -1.327 RESID 44 (I): CB 41.218 41.218 40.808 0.410 RESID 44 (I): H 7.024 7.024 7.714 -0.690 RESID 45 (D): N 123.389 123.389 126.056 -2.667 RESID 45 (D): HA 4.513 4.513 4.967 -0.454 RESID 45 (D): C 176.000 176.000 175.647 0.353 RESID 45 (D): CA 54.284 54.284 52.759 1.525 RESID 45 (D): CB 41.201 41.201 45.837 -4.636 RESID 45 (D): H 8.424 8.424 8.312 0.112 RESID 46 (I): N 121.098 121.098 116.875 4.223 RESID 46 (I): HA 3.875 3.875 4.136 -0.261 RESID 46 (I): C 175.500 175.500 174.493 1.007 RESID 46 (I): CA 61.644 61.644 61.990 -0.346 RESID 46 (I): CB 38.912 38.912 35.968 2.944 RESID 46 (I): H 7.972 7.972 8.419 -0.447 RESID 47 (D): N 123.479 123.479 124.462 -0.983 RESID 47 (D): HA 4.530 4.530 4.359 0.171 RESID 47 (D): C 176.000 176.000 176.393 -0.393 RESID 47 (D): CA 53.801 53.801 57.487 -3.686 RESID 47 (D): CB 41.216 41.216 41.223 -0.007 RESID 47 (D): H 8.138 8.138 8.381 -0.243 RESID 48 (F): N 122.260 122.260 120.117 2.143 RESID 48 (F): HA 4.534 4.534 4.697 -0.163 RESID 48 (F): C 176.400 176.400 174.899 1.501 RESID 48 (F): CA 58.067 58.067 57.037 1.030 RESID 48 (F): CB 39.188 39.188 38.735 0.453 RESID 48 (F): H 8.174 8.174 8.653 -0.479 RESID 49 (T): N 115.040 115.040 117.223 -2.183 RESID 49 (T): HA 4.188 4.188 4.264 -0.076 RESID 49 (T): C 175.500 175.500 176.538 -1.038 RESID 49 (T): CA 62.578 62.578 63.802 -1.224 RESID 49 (T): CB 69.866 69.866 69.758 0.108 RESID 49 (T): H 8.251 8.251 8.184 0.067 RESID 50 (G): N 111.084 111.084 116.424 -5.340 RESID 50 (G): CA 45.502 45.502 45.934 -0.432 RESID 50 (G): H 7.848 7.848 9.497 -1.649 RESID 51 (G): N 109.185 109.185 111.501 -2.316 RESID 51 (G): CA 45.027 45.027 44.313 0.714 RESID 51 (G): H 8.053 8.053 7.979 0.074 RESID 52 (E): N 121.293 121.293 120.382 0.911 RESID 52 (E): HA 4.180 4.180 4.140 0.040 RESID 52 (E): C 176.300 176.300 177.533 -1.233 RESID 52 (E): CA 56.886 56.886 58.732 -1.846 RESID 52 (E): CB 30.180 30.180 29.905 0.275 RESID 52 (E): H 8.283 8.283 7.683 0.600 RESID 53 (D): N 123.950 123.950 118.758 5.192 RESID 53 (D): HA 4.619 4.619 4.431 0.188 RESID 53 (D): C 176.200 176.200 177.629 -1.429 RESID 53 (D): CA 54.205 54.205 56.919 -2.713 RESID 53 (D): CB 41.734 41.734 40.015 1.719 RESID 53 (D): H 8.653 8.653 8.506 0.147 RESID 54 (A): N 125.053 125.053 122.748 2.305 RESID 54 (A): HA 4.090 4.090 4.052 0.038 RESID 54 (A): C 170.500 170.500 180.052 -9.552 RESID 54 (A): CA 55.025 55.025 54.678 0.347 RESID 54 (A): CB 18.681 18.681 18.247 0.434 RESID 54 (A): H 8.274 8.274 8.321 -0.047 RESID 55 (Q): N 119.004 119.004 118.280 0.724 RESID 55 (Q): HA 4.059 4.059 4.037 0.022 RESID 55 (Q): C 178.700 178.700 178.338 0.362 RESID 55 (Q): CA 58.824 58.824 58.771 0.053 RESID 55 (Q): CB 28.216 28.216 28.736 -0.520 RESID 55 (Q): H 8.223 8.223 7.840 0.383 RESID 56 (Y): N 120.546 120.546 120.565 -0.019 RESID 56 (Y): HA 4.151 4.151 4.350 -0.199 RESID 56 (Y): C 176.600 176.600 177.211 -0.611 RESID 56 (Y): CA 60.802 60.802 58.681 2.121 RESID 56 (Y): CB 37.560 37.560 38.687 -1.127 RESID 56 (Y): H 8.210 8.210 7.686 0.524 RESID 57 (D): N 119.988 119.988 120.392 -0.404 RESID 57 (D): HA 3.835 3.835 4.307 -0.472 RESID 57 (D): C 178.100 178.100 178.460 -0.360 RESID 57 (D): CA 58.013 58.013 58.341 -0.328 RESID 57 (D): CB 40.070 40.070 40.241 -0.171 RESID 57 (D): H 8.399 8.399 8.824 -0.425 RESID 58 (A): N 120.051 120.051 122.218 -2.167 RESID 58 (A): HA 4.055 4.055 4.242 -0.187 RESID 58 (A): C 170.300 170.300 179.440 -9.140 RESID 58 (A): CA 55.069 55.069 54.925 0.144 RESID 58 (A): CB 17.960 17.960 18.623 -0.663 RESID 58 (A): H 7.311 7.311 8.203 -0.892 RESID 59 (I): N 120.713 120.713 119.121 1.592 RESID 59 (I): HA 3.673 3.673 3.817 -0.144 RESID 59 (I): C 177.900 177.900 177.347 0.553 RESID 59 (I): CA 65.433 65.433 64.643 0.790 RESID 59 (I): CB 38.891 38.891 38.103 0.788 RESID 59 (I): H 7.491 7.491 7.821 -0.330 RESID 60 (Y): N 120.054 120.054 121.096 -1.042 RESID 60 (Y): HA 3.616 3.616 4.225 -0.609 RESID 60 (Y): C 178.300 178.300 176.806 1.494 RESID 60 (Y): CA 62.789 62.789 61.483 1.306 RESID 60 (Y): CB 37.908 37.908 38.305 -0.397 RESID 60 (Y): H 8.579 8.579 8.945 -0.366 RESID 61 (N): N 118.196 118.196 117.357 0.839 RESID 61 (N): HA 4.069 4.069 4.394 -0.325 RESID 61 (N): C 177.400 177.400 176.964 0.436 RESID 61 (N): CA 56.137 56.137 55.699 0.438 RESID 61 (N): CB 37.892 37.892 38.496 -0.604 RESID 61 (N): H 8.423 8.423 8.160 0.263 RESID 62 (N): N 119.601 119.601 117.609 1.992 RESID 62 (N): HA 4.386 4.386 4.565 -0.179 RESID 62 (N): CA 55.792 55.792 55.372 0.420 RESID 62 (N): CB 38.785 38.785 38.898 -0.113 RESID 62 (N): H 7.842 7.842 7.582 0.260 RESID 63 (V): N 119.736 119.736 118.941 0.795 RESID 63 (V): HA 3.578 3.578 4.046 -0.468 RESID 63 (V): CA 65.435 65.435 64.090 1.345 RESID 63 (V): CB 31.940 31.940 32.684 -0.744 RESID 63 (V): H 8.236 8.236 7.920 0.316 RESID 64 (T): N 106.873 106.873 111.202 -4.329 RESID 64 (T): HA 3.741 3.741 4.981 -1.240 RESID 64 (T): C 176.700 176.700 174.971 1.729 RESID 64 (T): CA 63.553 63.553 60.608 2.945 RESID 64 (T): CB 69.964 69.964 70.139 -0.175 RESID 64 (T): H 7.489 7.489 7.780 -0.291 RESID 65 (K): N 117.048 117.048 124.507 -7.459 RESID 65 (K): HA 3.834 3.834 4.369 -0.535 RESID 65 (K): C 176.900 176.900 177.180 -0.280 RESID 65 (K): CA 57.080 57.080 57.753 -0.673 RESID 65 (K): CB 30.114 30.114 33.129 -3.015 RESID 65 (K): H 7.486 7.486 9.380 -1.894 RESID 66 (G): N 105.864 105.864 104.709 1.155 RESID 66 (G): C 175.300 175.300 173.457 1.843 RESID 66 (G): CA 45.113 45.113 45.294 -0.181 RESID 66 (G): H 7.916 7.916 8.225 -0.309 RESID 67 (E): N 120.432 120.432 120.273 0.159 RESID 67 (E): HA 4.199 4.199 4.466 -0.267 RESID 67 (E): C 175.900 175.900 174.714 1.186 RESID 67 (E): CA 56.148 56.148 54.336 1.812 RESID 67 (E): CB 30.096 30.096 31.149 -1.054 RESID 67 (E): H 7.497 7.497 8.038 -0.541 RESID 68 (N): N 119.053 119.053 119.865 -0.812 RESID 68 (N): HA 4.684 4.684 5.660 -0.976 RESID 68 (N): C 174.600 174.600 175.204 -0.604 RESID 68 (N): CA 53.020 53.020 52.509 0.511 RESID 68 (N): CB 37.355 37.355 39.546 -2.191 RESID 68 (N): H 8.575 8.575 8.561 0.014 RESID 69 (G): N 110.097 110.097 114.333 -4.236 RESID 69 (G): C 171.800 171.800 172.983 -1.183 RESID 69 (G): CA 43.903 43.903 44.688 -0.785 RESID 69 (G): H 7.195 7.195 8.761 -1.566 RESID 70 (V): N 121.816 121.816 117.650 4.166 RESID 70 (V): HA 3.542 3.542 4.503 -0.961 RESID 70 (V): C 175.200 175.200 175.133 0.067 RESID 70 (V): CA 62.807 62.807 59.958 2.849 RESID 70 (V): CB 32.625 32.625 30.607 2.018 RESID 70 (V): H 9.166 9.166 8.300 0.866 RESID 71 (S): N 124.469 124.469 122.482 1.987 RESID 71 (S): HA 4.719 4.719 4.625 0.094 RESID 71 (S): C 174.700 174.700 175.894 -1.194 RESID 71 (S): CA 56.645 56.645 56.608 0.037 RESID 71 (S): CB 65.072 65.072 65.300 -0.228 RESID 71 (S): H 8.748 8.748 7.584 1.164 RESID 72 (F): N 123.011 123.011 117.906 5.105 RESID 72 (F): HA 3.637 3.637 4.482 -0.845 RESID 72 (F): C 176.800 176.800 176.829 -0.029 RESID 72 (F): CA 61.722 61.722 60.145 1.577 RESID 72 (F): CB 38.009 38.009 38.555 -0.546 RESID 72 (F): H 9.167 9.167 8.975 0.192 RESID 73 (D): N 116.787 116.787 119.168 -2.381 RESID 73 (D): HA 3.941 3.941 4.314 -0.373 RESID 73 (D): C 178.900 178.900 178.028 0.872 RESID 73 (D): CA 57.564 57.564 56.728 0.836 RESID 73 (D): CB 40.400 40.400 41.069 -0.668 RESID 73 (D): H 8.256 8.256 7.472 0.784 RESID 74 (N): N 119.445 119.445 118.828 0.617 RESID 74 (N): HA 4.452 4.452 4.358 0.094 RESID 74 (N): C 177.600 177.600 177.610 -0.010 RESID 74 (N): CA 55.282 55.282 56.426 -1.144 RESID 74 (N): CB 37.071 37.071 38.924 -1.853 RESID 74 (N): H 7.566 7.566 7.441 0.125 RESID 75 (Y): N 125.730 125.730 120.569 5.161 RESID 75 (Y): HA 3.835 3.835 4.135 -0.300 RESID 75 (Y): C 176.200 176.200 177.428 -1.228 RESID 75 (Y): CA 62.040 62.040 62.387 -0.347 RESID 75 (Y): CB 38.956 38.956 38.503 0.453 RESID 75 (Y): H 8.566 8.566 8.707 -0.141 RESID 76 (V): N 119.563 119.563 118.454 1.109 RESID 76 (V): HA 2.514 2.514 3.567 -1.053 RESID 76 (V): C 177.100 177.100 177.802 -0.702 RESID 76 (V): CA 66.698 66.698 66.097 0.602 RESID 76 (V): CB 31.477 31.477 31.268 0.209 RESID 76 (V): H 8.183 8.183 7.776 0.407 RESID 77 (Q): N 116.604 116.604 119.230 -2.626 RESID 77 (Q): HA 3.666 3.666 4.251 -0.585 RESID 77 (Q): C 177.700 177.700 177.508 0.192 RESID 77 (Q): CA 58.942 58.942 58.465 0.477 RESID 77 (Q): CB 28.026 28.026 28.735 -0.709 RESID 77 (Q): H 7.252 7.252 7.955 -0.703 RESID 78 (Y): N 119.637 119.637 119.370 0.267 RESID 78 (Y): HA 4.089 4.089 4.347 -0.258 RESID 78 (Y): C 177.300 177.300 177.118 0.182 RESID 78 (Y): CA 61.104 61.104 60.981 0.123 RESID 78 (Y): CB 38.676 38.676 39.402 -0.726 RESID 78 (Y): H 7.546 7.546 7.644 -0.098 RESID 79 (M): N 117.108 117.108 119.962 -2.854 RESID 79 (M): HA 3.733 3.733 3.984 -0.251 RESID 79 (M): C 169.500 169.500 177.835 -8.335 RESID 79 (M): CA 55.881 55.881 57.649 -1.768 RESID 79 (M): CB 31.061 31.061 32.626 -1.565 RESID 79 (M): H 8.167 8.167 8.800 -0.633 RESID 80 (K): N 120.568 120.568 119.543 1.025 RESID 80 (K): HA 3.958 3.958 4.067 -0.109 RESID 80 (K): C 178.100 178.100 178.781 -0.681 RESID 80 (K): CA 58.844 58.844 59.612 -0.768 RESID 80 (K): CB 32.027 32.027 32.231 -0.204 RESID 80 (K): H 8.287 8.287 8.422 -0.135 RESID 81 (E): N 119.434 119.434 118.567 0.867 RESID 81 (E): HA 3.987 3.987 4.042 -0.055 RESID 81 (E): C 178.400 178.400 178.942 -0.542 RESID 81 (E): CA 58.205 58.205 59.037 -0.832 RESID 81 (E): CB 29.297 29.297 28.873 0.424 RESID 81 (E): H 7.466 7.466 7.923 -0.457 RESID 82 (K): N 119.075 119.075 117.658 1.417 RESID 82 (K): HA 3.944 3.944 4.127 -0.183 RESID 82 (K): CA 56.567 56.567 57.382 -0.815 RESID 82 (K): CB 31.055 31.055 32.022 -0.967 RESID 82 (K): H 7.665 7.665 7.463 0.202 RESID 83 (N): N 118.984 118.984 119.351 -0.367 RESID 83 (N): HA 4.533 4.533 4.461 0.072 RESID 83 (N): C 177.400 177.400 177.273 0.127 RESID 83 (N): CA 54.286 54.286 56.260 -1.974 RESID 83 (N): CB 39.094 39.094 38.709 0.385 RESID 83 (N): H 7.873 7.873 8.041 -0.168 RESID 84 (D): N 121.016 121.016 120.536 0.480 RESID 84 (D): HA 4.482 4.482 4.465 0.017 RESID 84 (D): CA 54.956 54.956 56.608 -1.652 RESID 84 (D): CB 40.994 40.994 40.475 0.519 RESID 84 (D): H 7.934 7.934 8.502 -0.568 RESID 85 (E): N 120.466 120.466 118.657 1.809 RESID 85 (E): HA 4.107 4.107 4.076 0.031 RESID 85 (E): CA 56.722 56.722 58.073 -1.351 RESID 85 (E): CB 30.231 30.231 30.026 0.205 RESID 85 (E): H 7.866 7.866 7.884 -0.018 RESID 86 (N): N 120.117 120.117 118.939 1.178 RESID 86 (N): HA 4.752 4.752 4.943 -0.191 RESID 86 (N): CA 51.239 51.239 51.497 -0.258 RESID 86 (N): CB 38.680 38.680 39.286 -0.606 RESID 86 (N): H 8.025 8.025 7.655 0.370 RESID 87 (P): HA 4.358 4.358 4.654 -0.296 RESID 87 (P): CA 62.726 62.726 62.283 0.443 RESID 87 (P): CB 31.865 31.865 32.777 -0.912 RESID 88 (S): N 117.728 117.728 115.940 1.788 RESID 88 (S): CA 56.104 56.104 55.694 0.410 RESID 88 (S): CB 63.529 63.529 64.036 -0.507 RESID 88 (S): H 8.127 8.127 8.378 -0.251 RESID 89 (P): HA 4.118 4.118 4.581 -0.463 RESID 89 (P): C 178.100 178.100 177.176 0.924 RESID 89 (P): CA 65.267 65.267 62.793 2.474 RESID 89 (P): CB 31.768 31.768 30.608 1.159 RESID 90 (E): N 118.598 118.598 121.332 -2.734 RESID 90 (E): HA 4.013 4.013 3.865 0.148 RESID 90 (E): C 178.500 178.500 178.636 -0.136 RESID 90 (E): CA 59.204 59.204 59.629 -0.425 RESID 90 (E): CB 29.188 29.188 28.300 0.888 RESID 90 (E): H 8.457 8.457 8.433 0.024 RESID 91 (Q): N 120.629 120.629 119.631 0.998 RESID 91 (Q): HA 4.060 4.060 4.291 -0.231 RESID 91 (Q): C 178.200 178.200 178.283 -0.083 RESID 91 (Q): CA 57.928 57.928 57.931 -0.003 RESID 91 (Q): CB 28.938 28.938 28.133 0.805 RESID 91 (Q): H 7.823 7.823 8.476 -0.653 RESID 92 (L): N 120.262 120.262 120.481 -0.219 RESID 92 (L): HA 3.701 3.701 4.074 -0.373 RESID 92 (L): C 177.700 177.700 178.244 -0.544 RESID 92 (L): CA 57.184 57.184 57.662 -0.478 RESID 92 (L): CB 41.137 41.137 41.625 -0.488 RESID 92 (L): H 7.962 7.962 7.919 0.043 RESID 93 (N): N 117.378 117.378 116.538 0.840 RESID 93 (N): HA 4.401 4.401 4.388 0.013 RESID 93 (N): C 177.600 177.600 176.843 0.757 RESID 93 (N): CA 56.630 56.630 56.482 0.148 RESID 93 (N): CB 38.732 38.732 38.641 0.091 RESID 93 (N): H 8.258 8.258 8.445 -0.187 RESID 94 (E): N 120.196 120.196 120.137 0.059 RESID 94 (E): HA 4.032 4.032 4.247 -0.215 RESID 94 (E): C 178.800 178.800 179.353 -0.553 RESID 94 (E): CA 59.097 59.097 58.994 0.103 RESID 94 (E): CB 29.446 29.446 29.626 -0.180 RESID 94 (E): H 7.732 7.732 7.788 -0.056 RESID 95 (I): N 120.690 120.690 121.954 -1.264 RESID 95 (I): HA 3.746 3.746 3.820 -0.074 RESID 95 (I): C 178.500 178.500 177.491 1.009 RESID 95 (I): CA 64.361 64.361 63.722 0.639 RESID 95 (I): CB 38.351 38.351 37.578 0.773 RESID 95 (I): H 7.655 7.655 8.481 -0.826 RESID 96 (F): N 119.593 119.593 119.856 -0.263 RESID 96 (F): HA 4.208 4.208 4.090 0.118 RESID 96 (F): C 177.500 177.500 176.712 0.788 RESID 96 (F): CA 58.841 58.841 61.857 -3.016 RESID 96 (F): CB 37.592 37.592 38.861 -1.269 RESID 96 (F): H 8.372 8.372 8.302 0.070 RESID 97 (S): N 113.979 113.979 112.559 1.420 RESID 97 (S): HA 4.131 4.131 4.254 -0.123 RESID 97 (S): C 175.900 175.900 174.976 0.924 RESID 97 (S): CA 61.348 61.348 60.365 0.982 RESID 97 (S): CB 63.133 63.133 63.161 -0.028 RESID 97 (S): H 8.066 8.066 8.003 0.063 RESID 98 (T): N 114.590 114.590 117.424 -2.834 RESID 98 (T): HA 4.218 4.218 4.200 0.018 RESID 98 (T): C 176.000 176.000 175.378 0.622 RESID 98 (T): CA 64.178 64.178 64.963 -0.784 RESID 98 (T): CB 69.359 69.359 69.380 -0.021 RESID 98 (T): H 7.558 7.558 7.504 0.054 RESID 99 (I): N 119.971 119.971 121.212 -1.241 RESID 99 (I): HA 4.022 4.022 3.788 0.234 RESID 99 (I): C 176.200 176.200 176.706 -0.506 RESID 99 (I): CA 62.832 62.832 64.493 -1.661 RESID 99 (I): CB 38.723 38.723 38.216 0.507 RESID 99 (I): H 7.710 7.710 7.765 -0.055 RESID 100 (A): N 124.270 124.270 121.461 2.809 RESID 100 (A): HA 4.118 4.118 4.056 0.062 RESID 100 (A): CA 52.661 52.661 51.486 1.175 RESID 100 (A): CB 18.923 18.923 17.854 1.069 RESID 100 (A): H 8.022 8.022 7.732 0.290 RESID 101 (A): N 121.274 121.274 121.331 -0.057 RESID 101 (A): HA 4.109 4.109 4.098 0.011 RESID 101 (A): CA 53.408 53.408 52.856 0.552 RESID 101 (A): CB 18.232 18.232 17.058 1.174 RESID 101 (A): H 7.453 7.453 7.742 -0.289 RESID 102 (G): N 108.895 108.895 112.605 -3.710 RESID 102 (G): C 174.400 174.400 174.252 0.148 RESID 102 (G): CA 45.494 45.494 45.010 0.484 RESID 102 (G): H 8.505 8.505 8.216 0.289 RESID 103 (K): N 120.273 120.273 120.748 -0.475 RESID 103 (K): HA 4.492 4.492 4.740 -0.248 RESID 103 (K): C 176.400 176.400 176.243 0.157 RESID 103 (K): CA 55.928 55.928 54.910 1.018 RESID 103 (K): CB 33.927 33.927 34.141 -0.214 RESID 103 (K): H 7.840 7.840 7.757 0.083 RESID 104 (D): N 120.706 120.706 120.605 0.101 RESID 104 (D): HA 4.499 4.499 4.502 -0.003 RESID 104 (D): C 175.300 175.300 175.676 -0.376 RESID 104 (D): CA 54.989 54.989 55.499 -0.510 RESID 104 (D): CB 41.292 41.292 41.819 -0.527 RESID 104 (D): H 8.533 8.533 8.875 -0.342 RESID 105 (S): N 111.957 111.957 115.079 -3.122 RESID 105 (S): HA 4.798 4.798 5.133 -0.335 RESID 105 (S): C 174.400 174.400 173.471 0.929 RESID 105 (S): CA 57.085 57.085 57.684 -0.599 RESID 105 (S): CB 64.825 64.825 64.910 -0.085 RESID 105 (S): H 7.593 7.593 7.603 -0.010 RESID 106 (I): N 117.998 117.998 128.207 -10.209 RESID 106 (I): HA 4.881 4.881 4.348 0.533 RESID 106 (I): CA 58.828 58.828 60.399 -1.571 RESID 106 (I): CB 41.368 41.368 39.604 1.764 RESID 106 (I): H 8.603 8.603 9.226 -0.623 RESID 107 (T): HA 4.861 4.861 4.770 0.091 RESID 107 (T): CA 59.889 59.889 62.866 -2.977 RESID 107 (T): CB 72.297 72.297 69.691 2.606 RESID 108 (E): N 122.308 122.308 125.011 -2.703 RESID 108 (E): HA 3.977 3.977 3.963 0.014 RESID 108 (E): CA 60.890 60.890 61.253 -0.363 RESID 108 (E): CB 29.526 29.526 29.741 -0.215 RESID 108 (E): H 9.466 9.466 9.972 -0.506 RESID 109 (T): N 115.054 115.054 111.296 3.758 RESID 109 (T): HA 3.996 3.996 4.087 -0.091 RESID 109 (T): CA 66.447 66.447 65.924 0.523 RESID 109 (T): CB 68.440 68.440 68.063 0.377 RESID 109 (T): H 8.056 8.056 8.445 -0.389 RESID 110 (D): N 122.782 122.782 122.183 0.599 RESID 110 (D): HA 4.239 4.239 4.507 -0.268 RESID 110 (D): CA 57.660 57.660 56.342 1.318 RESID 110 (D): CB 41.009 41.009 41.098 -0.089 RESID 110 (D): H 7.724 7.724 7.883 -0.159 RESID 111 (M): N 118.815 118.815 117.429 1.386 RESID 111 (M): HA 3.697 3.697 4.309 -0.612 RESID 111 (M): CA 60.349 60.349 57.868 2.481 RESID 111 (M): CB 34.330 34.330 33.354 0.976 RESID 111 (M): H 7.838 7.838 7.814 0.024 RESID 112 (Q): N 119.936 119.936 119.935 0.001 RESID 112 (Q): HA 4.003 4.003 3.909 0.094 RESID 112 (Q): CA 58.941 58.941 59.334 -0.393 RESID 112 (Q): CB 28.308 28.308 28.469 -0.161 RESID 112 (Q): H 8.306 8.306 8.711 -0.405 RESID 113 (K): N 122.060 122.060 118.200 3.860 RESID 113 (K): HA 3.978 3.978 4.081 -0.103 RESID 113 (K): CA 58.991 58.991 57.227 1.764 RESID 113 (K): CB 32.169 32.169 32.219 -0.050 RESID 113 (K): H 8.372 8.372 7.559 0.813 RESID 114 (A): N 119.673 119.673 120.553 -0.880 RESID 114 (A): HA 4.253 4.253 4.306 -0.053 RESID 114 (A): C 177.400 177.400 177.627 -0.227 RESID 114 (A): CA 52.116 52.116 52.330 -0.214 RESID 114 (A): CB 19.202 19.202 18.145 1.058 RESID 114 (A): H 7.403 7.403 7.325 0.078 RESID 115 (G): N 131.200 131.200 105.669 25.531 RESID 115 (G): C 175.300 175.300 174.371 0.929 RESID 115 (G): CA 45.484 45.484 44.867 0.617 RESID 115 (G): H 7.735 7.735 7.414 0.321 RESID 116 (M): N 118.811 118.811 121.286 -2.475 RESID 116 (M): HA 4.225 4.225 4.608 -0.383 RESID 116 (M): C 175.600 175.600 175.999 -0.399 RESID 116 (M): CA 56.950 56.950 53.756 3.194 RESID 116 (M): CB 33.851 33.851 32.790 1.061 RESID 116 (M): H 7.489 7.489 7.493 -0.004 RESID 117 (S): N 118.393 118.393 119.478 -1.085 RESID 117 (S): HA 4.374 4.374 4.557 -0.183 RESID 117 (S): C 174.800 174.800 175.360 -0.560 RESID 117 (S): CA 56.930 56.930 57.406 -0.476 RESID 117 (S): CB 65.623 65.623 64.850 0.773 RESID 117 (S): H 8.537 8.537 8.503 0.034 RESID 118 (A): N 124.185 124.185 126.260 -2.075 RESID 118 (A): HA 3.946 3.946 4.024 -0.078 RESID 118 (A): C 170.200 170.200 179.407 -9.207 RESID 118 (A): CA 55.627 55.627 55.141 0.486 RESID 118 (A): CB 17.964 17.964 18.047 -0.083 RESID 118 (A): H 8.824 8.824 8.906 -0.082 RESID 119 (E): N 117.484 117.484 117.883 -0.399 RESID 119 (E): HA 3.954 3.954 4.057 -0.103 RESID 119 (E): C 169.700 169.700 178.797 -9.097 RESID 119 (E): CA 60.016 60.016 59.504 0.512 RESID 119 (E): CB 28.990 28.990 28.914 0.076 RESID 119 (E): H 8.747 8.747 8.840 -0.093 RESID 120 (Q): N 121.575 121.575 118.122 3.453 RESID 120 (Q): HA 3.932 3.932 4.301 -0.369 RESID 120 (Q): C 177.900 177.900 177.898 0.002 RESID 120 (Q): CA 59.022 59.022 57.373 1.649 RESID 120 (Q): CB 28.870 28.870 28.810 0.060 RESID 120 (Q): H 7.716 7.716 7.640 0.076 RESID 121 (I): N 120.829 120.829 121.927 -1.098 RESID 121 (I): HA 3.511 3.511 3.562 -0.051 RESID 121 (I): CA 65.948 65.948 65.718 0.230 RESID 121 (I): CB 38.026 38.026 37.731 0.295 RESID 121 (I): H 8.282 8.282 8.390 -0.108 RESID 122 (E): N 119.183 119.183 118.256 0.927 RESID 122 (E): HA 3.760 3.760 4.083 -0.323 RESID 122 (E): C 178.900 178.900 178.032 0.868 RESID 122 (E): CA 59.188 59.188 58.532 0.656 RESID 122 (E): CB 28.963 28.963 29.288 -0.325 RESID 122 (E): H 8.192 8.192 8.484 -0.292 RESID 123 (Y): N 120.766 120.766 119.440 1.326 RESID 123 (Y): HA 4.010 4.010 4.305 -0.295 RESID 123 (Y): C 177.700 177.700 177.272 0.428 RESID 123 (Y): CA 61.797 61.797 61.455 0.342 RESID 123 (Y): CB 37.919 37.919 39.115 -1.196 RESID 123 (Y): H 7.637 7.637 7.633 0.004 RESID 124 (V): N 122.269 122.269 119.492 2.777 RESID 124 (V): HA 3.139 3.139 3.394 -0.255 RESID 124 (V): C 170.900 170.900 177.707 -6.807 RESID 124 (V): CA 67.172 67.172 66.788 0.384 RESID 124 (V): CB 31.308 31.308 31.412 -0.104 RESID 124 (V): H 7.976 7.976 8.289 -0.313 RESID 125 (K): N 117.140 117.140 116.964 0.176 RESID 125 (K): HA 3.189 3.189 4.461 -1.272 RESID 125 (K): CA 58.878 58.878 58.378 0.500 RESID 125 (K): CB 32.179 32.179 32.138 0.041 RESID 125 (K): H 7.967 7.967 8.398 -0.431 RESID 126 (A): N 118.076 118.076 121.256 -3.180 RESID 126 (A): HA 4.174 4.174 4.271 -0.097 RESID 126 (A): C 178.500 178.500 178.581 -0.081 RESID 126 (A): CA 52.910 52.910 53.710 -0.800 RESID 126 (A): CB 19.425 19.425 19.105 0.320 RESID 126 (A): H 7.386 7.386 7.538 -0.152 RESID 127 (N): N 114.608 114.608 116.241 -1.633 RESID 127 (N): HA 4.647 4.647 4.600 0.047 RESID 127 (N): C 173.900 173.900 175.809 -1.909 RESID 127 (N): CA 54.749 54.749 55.156 -0.407 RESID 127 (N): CB 41.696 41.696 39.326 2.370 RESID 127 (N): H 7.276 7.276 7.763 -0.487 RESID 128 (L): N 122.909 122.909 119.555 3.354 RESID 128 (L): HA 4.529 4.529 4.675 -0.146 RESID 128 (L): CA 53.867 53.867 51.991 1.876 RESID 128 (L): CB 41.539 41.539 42.604 -1.065 RESID 128 (L): H 7.985 7.985 8.060 -0.075 RESID 129 (P): HA 4.448 4.448 4.426 0.022 RESID 129 (P): C 177.500 177.500 177.163 0.337 RESID 129 (P): CA 62.193 62.193 63.224 -1.031 RESID 129 (P): CB 32.142 32.142 31.748 0.394 RESID 130 (Q): N 122.257 122.257 123.134 -0.877 RESID 130 (Q): HA 4.110 4.110 3.317 0.793 RESID 130 (Q): CA 56.201 56.201 57.545 -1.344 RESID 130 (Q): CB 30.013 30.013 28.834 1.179 RESID 130 (Q): H 8.493 8.493 8.455 0.038 RESID 131 (K): N 125.905 125.905 118.731 7.174 RESID 131 (K): HA 4.181 4.181 4.326 -0.145 RESID 131 (K): C 176.400 176.400 176.628 -0.228 RESID 131 (K): CA 56.137 56.137 55.212 0.925 RESID 131 (K): CB 35.078 35.078 33.545 1.533 RESID 131 (K): H 8.180 8.180 7.567 0.613 RESID 132 (G): N 123.073 123.073 110.671 12.402 RESID 132 (G): H 8.071 8.071 8.431 -0.360 RESID 133 (D): CA 54.013 54.013 55.400 -1.387 RESID 133 (D): CB 40.622 40.622 41.137 -0.515 RESID 134 (G): N 108.689 108.689 107.564 1.125 RESID 134 (G): CA 45.194 45.194 45.105 0.089 RESID 134 (G): H 7.729 7.729 8.662 -0.933 RESID 135 (Y): HA 4.723 4.723 4.612 0.111 RESID 135 (Y): C 175.300 175.300 176.106 -0.806 RESID 135 (Y): CA 58.138 58.138 58.130 0.008 RESID 135 (Y): CB 40.943 40.943 38.315 2.628 RESID 136 (D): N 122.768 122.768 125.756 -2.988 RESID 136 (D): HA 4.547 4.547 4.519 0.028 RESID 136 (D): C 175.100 175.100 177.203 -2.103 RESID 136 (D): CA 52.882 52.882 53.623 -0.741 RESID 136 (D): CB 41.308 41.308 40.705 0.603 RESID 136 (D): H 8.737 8.737 8.700 0.037 RESID 137 (Y): N 124.052 124.052 125.326 -1.274 RESID 137 (Y): HA 4.218 4.218 4.525 -0.307 RESID 137 (Y): C 176.000 176.000 175.781 0.219 RESID 137 (Y): CA 58.786 58.786 58.817 -0.031 RESID 137 (Y): CB 38.481 38.481 37.976 0.505 RESID 137 (Y): H 7.526 7.526 8.069 -0.543 RESID 138 (A): N 124.484 124.484 121.953 2.531 RESID 138 (A): HA 3.867 3.867 4.225 -0.358 RESID 138 (A): CA 54.520 54.520 52.166 2.354 RESID 138 (A): CB 18.142 18.142 17.190 0.952 RESID 138 (A): H 7.839 7.839 7.784 0.055 RESID 139 (A): N 119.418 119.418 122.873 -3.455 RESID 139 (A): HA 4.070 4.070 4.136 -0.066 RESID 139 (A): CA 53.304 53.304 55.252 -1.948 RESID 139 (A): CB 18.856 18.856 18.506 0.350 RESID 139 (A): H 7.632 7.632 7.911 -0.279 RESID 140 (W): N 119.411 119.411 119.561 -0.150 RESID 140 (W): HA 4.443 4.443 4.400 0.043 RESID 140 (W): C 169.900 169.900 177.318 -7.418 RESID 140 (W): CA 58.403 58.403 61.089 -2.686 RESID 140 (W): CB 30.053 30.053 29.615 0.438 RESID 140 (W): H 7.618 7.618 7.790 -0.172 RESID 141 (V): N 119.003 119.003 114.158 4.845 RESID 141 (V): HA 3.788 3.788 3.745 0.043 RESID 141 (V): C 177.600 177.600 176.714 0.886 RESID 141 (V): CA 62.843 62.843 63.403 -0.560 RESID 141 (V): CB 32.438 32.438 31.669 0.769 RESID 141 (V): H 7.715 7.715 7.493 0.222 RESID 142 (K): N 123.396 123.396 121.326 2.070 RESID 142 (K): HA 4.183 4.183 4.309 -0.126 RESID 142 (K): CA 56.610 56.610 57.484 -0.874 RESID 142 (K): CB 32.952 32.952 33.892 -0.940 RESID 142 (K): H 7.655 7.655 8.055 -0.400 RESID 143 (T): N 114.838 114.838 113.309 1.529 RESID 143 (T): HA 4.262 4.262 4.515 -0.253 RESID 143 (T): CA 61.601 61.601 61.255 0.346 RESID 143 (T): CB 69.843 69.843 70.117 -0.274 RESID 143 (T): H 7.904 7.904 8.162 -0.258 N HA C CA CB H RESID 3 (S): 2.198 ----- 1.016 -4.871 1.062 -0.993 RESID 4 (S): -3.309 -0.180 0.330 0.520 0.333 0.118 RESID 5 (G): -2.647 ----- 3.212 0.285 ----- -0.076 RESID 6 (V): -1.114 -0.120 ----- 0.615 -0.265 -0.077 RESID 7 (T): -0.943 -0.126 ----- -0.083 0.077 -0.102 RESID 8 (A): -5.773 -0.171 ----- 0.558 -0.697 -0.009 RESID 9 (E): 0.095 -0.045 -9.182 0.537 -0.484 0.800 RESID 10 (Q): 1.722 -0.771 -1.053 -0.344 -0.024 0.173 RESID 11 (M): 3.150 -0.221 1.170 0.492 -1.000 0.298 RESID 12 (Q): 2.112 -0.147 0.484 0.966 -1.309 -0.052 RESID 13 (E): 0.646 -0.035 -9.276 0.236 -0.774 -0.309 RESID 14 (F): -0.231 0.667 1.618 -2.407 -1.277 -0.334 RESID 15 (K): 2.539 1.472 -0.286 0.884 0.877 1.251 RESID 16 (Q): -0.358 0.178 -9.042 1.217 0.404 0.446 RESID 17 (S): -0.894 0.101 -1.673 -0.706 -0.226 0.055 RESID 18 (F): 4.389 -1.388 -0.343 4.215 2.150 0.659 RESID 19 (D): -6.355 -0.019 -0.035 -0.588 -0.005 0.787 RESID 20 (A): -1.121 -0.082 -9.363 -0.081 -0.407 -0.205 RESID 21 (F): 0.862 -0.529 0.484 2.535 -0.181 -0.463 RESID 22 (D): 2.843 -0.713 0.730 -1.158 -5.780 -0.085 RESID 23 (G): -0.225 ----- -0.185 1.883 ----- -2.080 RESID 24 (N): -6.148 -0.080 -0.951 -1.955 -2.158 -0.523 RESID 25 (H): -1.482 -0.314 -0.776 -1.676 -2.346 -1.842 RESID 26 (D): -1.108 0.126 ----- -2.134 -0.583 0.031 RESID 27 (G): 7.923 ----- -0.303 0.698 ----- 1.757 RESID 28 (I): 2.515 0.109 2.743 -0.228 1.623 0.629 RESID 29 (L): 5.341 0.338 1.110 -0.097 -4.700 0.310 RESID 30 (D): 3.683 -0.155 -1.950 -0.057 -3.257 0.485 RESID 31 (K): -7.237 -0.600 -8.560 1.197 0.533 -0.520 RESID 32 (L): 1.920 0.095 -1.091 -0.675 -0.593 -0.783 RESID 33 (E): 6.355 -0.027 ----- -0.138 1.563 0.660 RESID 34 (F): -3.217 -0.054 -0.482 0.352 -2.215 0.577 RESID 35 (R): 1.629 -0.435 0.530 -0.007 0.073 -1.441 RESID 36 (S): -0.058 -0.132 ----- -0.172 -0.160 -0.282 RESID 37 (C): 1.475 -1.627 ----- -2.711 -1.681 -0.656 RESID 38 (L): -1.070 -0.009 -8.154 0.905 0.169 -0.014 RESID 39 (S): -1.376 -0.370 0.759 0.085 -0.118 0.268 RESID 40 (S): 2.840 -0.002 0.210 1.628 0.309 0.051 RESID 41 (M): -1.485 -0.012 0.210 0.077 0.485 -0.213 RESID 42 (G): 0.851 ----- 0.798 0.771 ----- 0.058 RESID 43 (L): -1.084 -0.541 -0.927 -0.243 -0.663 -0.688 RESID 44 (I): -1.150 -0.041 0.593 -1.327 0.410 -0.690 RESID 45 (D): -2.667 -0.454 0.353 1.525 -4.636 0.112 RESID 46 (I): 4.223 -0.261 1.007 -0.346 2.944 -0.447 RESID 47 (D): -0.983 0.171 -0.393 -3.686 -0.007 -0.243 RESID 48 (F): 2.143 -0.163 1.501 1.030 0.453 -0.479 RESID 49 (T): -2.183 -0.076 -1.038 -1.224 0.108 0.067 RESID 50 (G): -5.340 ----- ----- -0.432 ----- -1.649 RESID 51 (G): -2.316 ----- ----- 0.714 ----- 0.074 RESID 52 (E): 0.911 0.040 -1.233 -1.846 0.275 0.600 RESID 53 (D): 5.192 0.188 -1.429 -2.713 1.719 0.147 RESID 54 (A): 2.305 0.038 -9.552 0.347 0.434 -0.047 RESID 55 (Q): 0.724 0.022 0.362 0.053 -0.520 0.383 RESID 56 (Y): -0.019 -0.199 -0.611 2.121 -1.127 0.524 RESID 57 (D): -0.404 -0.472 -0.360 -0.328 -0.171 -0.425 RESID 58 (A): -2.167 -0.187 -9.140 0.144 -0.663 -0.892 RESID 59 (I): 1.592 -0.144 0.553 0.790 0.788 -0.330 RESID 60 (Y): -1.042 -0.609 1.494 1.306 -0.397 -0.366 RESID 61 (N): 0.839 -0.325 0.436 0.438 -0.604 0.263 RESID 62 (N): 1.992 -0.179 ----- 0.420 -0.113 0.260 RESID 63 (V): 0.795 -0.468 ----- 1.345 -0.744 0.316 RESID 64 (T): -4.329 -1.240 1.729 2.945 -0.175 -0.291 RESID 65 (K): -7.459 -0.535 -0.280 -0.673 -3.015 -1.894 RESID 66 (G): 1.155 ----- 1.843 -0.181 ----- -0.309 RESID 67 (E): 0.159 -0.267 1.186 1.812 -1.054 -0.541 RESID 68 (N): -0.812 -0.976 -0.604 0.511 -2.191 0.014 RESID 69 (G): -4.236 ----- -1.183 -0.785 ----- -1.566 RESID 70 (V): 4.166 -0.961 0.067 2.849 2.018 0.866 RESID 71 (S): 1.987 0.094 -1.194 0.037 -0.228 1.164 RESID 72 (F): 5.105 -0.845 -0.029 1.577 -0.546 0.192 RESID 73 (D): -2.381 -0.373 0.872 0.836 -0.668 0.784 RESID 74 (N): 0.617 0.094 -0.010 -1.144 -1.853 0.125 RESID 75 (Y): 5.161 -0.300 -1.228 -0.347 0.453 -0.141 RESID 76 (V): 1.109 -1.053 -0.702 0.602 0.209 0.407 RESID 77 (Q): -2.626 -0.585 0.192 0.477 -0.709 -0.703 RESID 78 (Y): 0.267 -0.258 0.182 0.123 -0.726 -0.098 RESID 79 (M): -2.854 -0.251 -8.335 -1.768 -1.565 -0.633 RESID 80 (K): 1.025 -0.109 -0.681 -0.768 -0.204 -0.135 RESID 81 (E): 0.867 -0.055 -0.542 -0.832 0.424 -0.457 RESID 82 (K): 1.417 -0.183 ----- -0.815 -0.967 0.202 RESID 83 (N): -0.367 0.072 0.127 -1.974 0.385 -0.168 RESID 84 (D): 0.480 0.017 ----- -1.652 0.519 -0.568 RESID 85 (E): 1.809 0.031 ----- -1.351 0.205 -0.018 RESID 86 (N): 1.178 -0.191 ----- -0.258 -0.606 0.370 RESID 87 (P): ----- -0.296 ----- 0.443 -0.912 ----- RESID 88 (S): 1.788 ----- ----- 0.410 -0.507 -0.251 RESID 89 (P): ----- -0.463 0.924 2.474 1.159 ----- RESID 90 (E): -2.734 0.148 -0.136 -0.425 0.888 0.024 RESID 91 (Q): 0.998 -0.231 -0.083 -0.003 0.805 -0.653 RESID 92 (L): -0.219 -0.373 -0.544 -0.478 -0.488 0.043 RESID 93 (N): 0.840 0.013 0.757 0.148 0.091 -0.187 RESID 94 (E): 0.059 -0.215 -0.553 0.103 -0.180 -0.056 RESID 95 (I): -1.264 -0.074 1.009 0.639 0.773 -0.826 RESID 96 (F): -0.263 0.118 0.788 -3.016 -1.269 0.070 RESID 97 (S): 1.420 -0.123 0.924 0.982 -0.028 0.063 RESID 98 (T): -2.834 0.018 0.622 -0.784 -0.021 0.054 RESID 99 (I): -1.241 0.234 -0.506 -1.661 0.507 -0.055 RESID 100 (A): 2.809 0.062 ----- 1.175 1.069 0.290 RESID 101 (A): -0.057 0.011 ----- 0.552 1.174 -0.289 RESID 102 (G): -3.710 ----- 0.148 0.484 ----- 0.289 RESID 103 (K): -0.475 -0.248 0.157 1.018 -0.214 0.083 RESID 104 (D): 0.101 -0.003 -0.376 -0.510 -0.527 -0.342 RESID 105 (S): -3.122 -0.335 0.929 -0.599 -0.085 -0.010 RESID 106 (I): -10.209 0.533 ----- -1.571 1.764 -0.623 RESID 107 (T): ----- 0.091 ----- -2.977 2.606 ----- RESID 108 (E): -2.703 0.014 ----- -0.363 -0.215 -0.506 RESID 109 (T): 3.758 -0.091 ----- 0.523 0.377 -0.389 RESID 110 (D): 0.599 -0.268 ----- 1.318 -0.089 -0.159 RESID 111 (M): 1.386 -0.612 ----- 2.481 0.976 0.024 RESID 112 (Q): 0.001 0.094 ----- -0.393 -0.161 -0.405 RESID 113 (K): 3.860 -0.103 ----- 1.764 -0.050 0.813 RESID 114 (A): -0.880 -0.053 -0.227 -0.214 1.058 0.078 RESID 115 (G): 25.531 ----- 0.929 0.617 ----- 0.321 RESID 116 (M): -2.475 -0.383 -0.399 3.194 1.061 -0.004 RESID 117 (S): -1.085 -0.183 -0.560 -0.476 0.773 0.034 RESID 118 (A): -2.075 -0.078 -9.207 0.486 -0.083 -0.082 RESID 119 (E): -0.399 -0.103 -9.097 0.512 0.076 -0.093 RESID 120 (Q): 3.453 -0.369 0.002 1.649 0.060 0.076 RESID 121 (I): -1.098 -0.051 ----- 0.230 0.295 -0.108 RESID 122 (E): 0.927 -0.323 0.868 0.656 -0.325 -0.292 RESID 123 (Y): 1.326 -0.295 0.428 0.342 -1.196 0.004 RESID 124 (V): 2.777 -0.255 -6.807 0.384 -0.104 -0.313 RESID 125 (K): 0.176 -1.272 ----- 0.500 0.041 -0.431 RESID 126 (A): -3.180 -0.097 -0.081 -0.800 0.320 -0.152 RESID 127 (N): -1.633 0.047 -1.909 -0.407 2.370 -0.487 RESID 128 (L): 3.354 -0.146 ----- 1.876 -1.065 -0.075 RESID 129 (P): ----- 0.022 0.337 -1.031 0.394 ----- RESID 130 (Q): -0.877 0.793 ----- -1.344 1.179 0.038 RESID 131 (K): 7.174 -0.145 -0.228 0.925 1.533 0.613 RESID 132 (G): 12.402 ----- ----- ----- ----- -0.360 RESID 133 (D): ----- ----- ----- -1.387 -0.515 ----- RESID 134 (G): 1.125 ----- ----- 0.089 ----- -0.933 RESID 135 (Y): ----- 0.111 -0.806 0.008 2.628 ----- RESID 136 (D): -2.988 0.028 -2.103 -0.741 0.603 0.037 RESID 137 (Y): -1.274 -0.307 0.219 -0.031 0.505 -0.543 RESID 138 (A): 2.531 -0.358 ----- 2.354 0.952 0.055 RESID 139 (A): -3.455 -0.066 ----- -1.948 0.350 -0.279 RESID 140 (W): -0.150 0.043 -7.418 -2.686 0.438 -0.172 RESID 141 (V): 4.845 0.043 0.886 -0.560 0.769 0.222 RESID 142 (K): 2.070 -0.126 ----- -0.874 -0.940 -0.400 RESID 143 (T): 1.529 -0.253 ----- 0.346 -0.274 -0.258 DATA CS_STAT_INFO N RMS: 3.779 ppm Count: 135 Average Difference: -0.357 +/- 3.777 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 145 Average Difference: 0.151 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 3.245 ppm Count: 104 Average Difference: 0.972 +/- 3.111 ppm DATA CS_STAT_INFO CA RMS: 1.362 ppm Count: 141 Average Difference: -0.007 +/- 1.367 ppm DATA CS_STAT_INFO CB RMS: 1.296 ppm Count: 129 Average Difference: 0.117 +/- 1.295 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 135 Average Difference: 0.112 +/- 0.568 ppm ############################################################################ For conformer 48: Atom Original Corrected SPARTA Difference RESID 2 (S): C 178.900 178.900 173.669 5.231 RESID 2 (S): CA 57.200 57.200 58.485 -1.285 RESID 3 (S): N 121.400 121.400 121.337 0.063 RESID 3 (S): C 174.700 174.700 173.095 1.605 RESID 3 (S): CA 54.500 54.500 57.562 -3.062 RESID 3 (S): CB 63.800 63.800 65.304 -1.504 RESID 3 (S): H 7.600 7.600 8.126 -0.526 RESID 4 (S): N 118.232 118.232 118.154 0.078 RESID 4 (S): HA 4.352 4.352 4.613 -0.261 RESID 4 (S): C 175.000 175.000 175.685 -0.685 RESID 4 (S): CA 58.739 58.739 58.128 0.611 RESID 4 (S): CB 63.735 63.735 63.053 0.682 RESID 4 (S): H 8.245 8.245 8.563 -0.318 RESID 5 (G): N 111.015 111.015 115.933 -4.918 RESID 5 (G): C 175.900 175.900 173.688 2.212 RESID 5 (G): CA 45.178 45.178 46.260 -1.082 RESID 5 (G): H 8.282 8.282 8.935 -0.653 RESID 6 (V): N 119.582 119.582 120.203 -0.621 RESID 6 (V): HA 4.336 4.336 4.370 -0.034 RESID 6 (V): CA 61.360 61.360 61.018 0.342 RESID 6 (V): CB 33.324 33.324 34.133 -0.809 RESID 6 (V): H 7.829 7.829 7.854 -0.025 RESID 7 (T): N 118.152 118.152 115.375 2.777 RESID 7 (T): HA 4.319 4.319 4.542 -0.223 RESID 7 (T): CA 61.162 61.162 58.942 2.220 RESID 7 (T): CB 71.098 71.098 71.152 -0.054 RESID 7 (T): H 8.366 8.366 8.359 0.007 RESID 8 (A): N 124.443 124.443 127.472 -3.029 RESID 8 (A): HA 4.013 4.013 4.086 -0.073 RESID 8 (A): CA 55.321 55.321 55.421 -0.100 RESID 8 (A): CB 17.954 17.954 18.700 -0.746 RESID 8 (A): H 8.796 8.796 9.063 -0.267 RESID 9 (E): N 118.606 118.606 117.575 1.031 RESID 9 (E): HA 3.922 3.922 3.972 -0.050 RESID 9 (E): C 169.300 169.300 178.919 -9.619 RESID 9 (E): CA 60.093 60.093 59.577 0.516 RESID 9 (E): CB 28.933 28.933 29.100 -0.167 RESID 9 (E): H 8.646 8.646 8.439 0.207 RESID 10 (Q): N 121.225 121.225 119.230 1.995 RESID 10 (Q): HA 3.693 3.693 4.198 -0.505 RESID 10 (Q): C 177.800 177.800 178.597 -0.797 RESID 10 (Q): CA 58.328 58.328 58.743 -0.415 RESID 10 (Q): CB 28.672 28.672 28.625 0.047 RESID 10 (Q): H 7.685 7.685 7.595 0.090 RESID 11 (M): N 118.608 118.608 117.206 1.402 RESID 11 (M): HA 4.312 4.312 4.741 -0.429 RESID 11 (M): C 178.800 178.800 177.983 0.817 RESID 11 (M): CA 57.764 57.764 57.741 0.023 RESID 11 (M): CB 30.911 30.911 31.587 -0.676 RESID 11 (M): H 8.346 8.346 8.080 0.266 RESID 12 (Q): N 118.886 118.886 119.569 -0.683 RESID 12 (Q): HA 4.054 4.054 4.241 -0.187 RESID 12 (Q): C 178.500 178.500 177.984 0.516 RESID 12 (Q): CA 58.776 58.776 58.510 0.266 RESID 12 (Q): CB 28.168 28.168 29.227 -1.059 RESID 12 (Q): H 7.737 7.737 7.797 -0.060 RESID 13 (E): N 121.503 121.503 120.023 1.480 RESID 13 (E): HA 4.057 4.057 4.249 -0.192 RESID 13 (E): C 170.100 170.100 178.902 -8.802 RESID 13 (E): CA 59.477 59.477 57.979 1.498 RESID 13 (E): CB 29.118 29.118 29.881 -0.763 RESID 13 (E): H 7.614 7.614 8.073 -0.459 RESID 14 (F): N 119.656 119.656 120.857 -1.201 RESID 14 (F): HA 5.120 5.120 4.378 0.742 RESID 14 (F): C 178.400 178.400 176.527 1.873 RESID 14 (F): CA 57.878 57.878 60.607 -2.729 RESID 14 (F): CB 37.830 37.830 38.869 -1.039 RESID 14 (F): H 8.661 8.661 8.908 -0.247 RESID 15 (K): N 121.752 121.752 119.843 1.909 RESID 15 (K): HA 4.030 4.030 1.375 2.655 RESID 15 (K): C 177.600 177.600 177.534 0.066 RESID 15 (K): CA 59.095 59.095 58.949 0.146 RESID 15 (K): CB 32.008 32.008 31.473 0.535 RESID 15 (K): H 8.620 8.620 7.349 1.271 RESID 16 (Q): N 117.648 117.648 118.861 -1.213 RESID 16 (Q): HA 4.132 4.132 3.919 0.213 RESID 16 (Q): C 169.500 169.500 178.302 -8.802 RESID 16 (Q): CA 59.172 59.172 58.794 0.379 RESID 16 (Q): CB 28.548 28.548 27.839 0.709 RESID 16 (Q): H 7.994 7.994 7.185 0.809 RESID 17 (S): N 115.990 115.990 115.710 0.280 RESID 17 (S): HA 4.353 4.353 4.291 0.062 RESID 17 (S): C 175.100 175.100 177.014 -1.914 RESID 17 (S): CA 61.404 61.404 61.686 -0.282 RESID 17 (S): CB 62.851 62.851 63.038 -0.187 RESID 17 (S): H 8.238 8.238 8.387 -0.149 RESID 18 (F): N 124.236 124.236 119.248 4.988 RESID 18 (F): HA 3.626 3.626 4.812 -1.186 RESID 18 (F): C 177.400 177.400 177.753 -0.353 RESID 18 (F): CA 62.408 62.408 58.115 4.293 RESID 18 (F): CB 40.164 40.164 37.813 2.350 RESID 18 (F): H 8.605 8.605 7.511 1.094 RESID 19 (D): N 116.393 116.393 122.761 -6.368 RESID 19 (D): HA 4.297 4.297 4.369 -0.072 RESID 19 (D): C 178.900 178.900 178.816 0.084 RESID 19 (D): CA 57.151 57.151 58.231 -1.080 RESID 19 (D): CB 40.100 40.100 40.168 -0.068 RESID 19 (D): H 8.539 8.539 8.466 0.073 RESID 20 (A): N 121.291 121.291 122.659 -1.368 RESID 20 (A): HA 3.865 3.865 3.977 -0.112 RESID 20 (A): C 169.300 169.300 178.379 -9.079 RESID 20 (A): CA 54.443 54.443 54.334 0.109 RESID 20 (A): CB 17.830 17.830 18.347 -0.517 RESID 20 (A): H 7.600 7.600 7.854 -0.254 RESID 21 (F): N 114.007 114.007 114.200 -0.193 RESID 21 (F): HA 4.287 4.287 4.666 -0.379 RESID 21 (F): C 175.000 175.000 174.873 0.127 RESID 21 (F): CA 59.469 59.469 58.214 1.255 RESID 21 (F): CB 39.508 39.508 39.266 0.242 RESID 21 (F): H 7.308 7.308 7.580 -0.272 RESID 22 (D): N 122.514 122.514 120.229 2.285 RESID 22 (D): HA 4.402 4.402 4.748 -0.346 RESID 22 (D): C 177.500 177.500 176.562 0.938 RESID 22 (D): CA 52.146 52.146 54.024 -1.878 RESID 22 (D): CB 38.170 38.170 42.772 -4.602 RESID 22 (D): H 7.356 7.356 7.535 -0.179 RESID 23 (G): N 111.760 111.760 109.450 2.310 RESID 23 (G): C 174.300 174.300 175.046 -0.746 RESID 23 (G): CA 47.327 47.327 45.778 1.549 RESID 23 (G): H 7.578 7.578 8.713 -1.135 RESID 24 (N): N 113.459 113.459 119.051 -5.592 RESID 24 (N): HA 4.578 4.578 4.901 -0.323 RESID 24 (N): C 175.100 175.100 174.662 0.438 RESID 24 (N): CA 50.900 50.900 52.703 -1.803 RESID 24 (N): CB 36.737 36.737 40.001 -3.264 RESID 24 (N): H 7.506 7.506 8.505 -0.999 RESID 25 (H): N 115.226 115.226 114.529 0.697 RESID 25 (H): HA 4.194 4.194 4.549 -0.355 RESID 25 (H): C 174.100 174.100 174.583 -0.483 RESID 25 (H): CA 56.193 56.193 56.954 -0.761 RESID 25 (H): CB 26.312 26.312 26.870 -0.558 RESID 25 (H): H 7.567 7.567 9.179 -1.612 RESID 26 (D): N 118.449 118.449 121.455 -3.006 RESID 26 (D): HA 4.650 4.650 4.402 0.248 RESID 26 (D): CA 53.145 53.145 55.734 -2.589 RESID 26 (D): CB 40.831 40.831 41.280 -0.449 RESID 26 (D): H 8.209 8.209 8.269 -0.060 RESID 27 (G): N 113.412 113.412 105.817 7.595 RESID 27 (G): C 172.600 172.600 172.235 0.365 RESID 27 (G): CA 45.746 45.746 44.800 0.946 RESID 27 (G): H 10.418 10.418 7.911 2.507 RESID 28 (I): N 117.354 117.354 113.664 3.690 RESID 28 (I): HA 4.773 4.773 4.185 0.588 RESID 28 (I): C 175.500 175.500 172.498 3.002 RESID 28 (I): CA 58.674 58.674 58.397 0.277 RESID 28 (I): CB 42.992 42.992 40.364 2.628 RESID 28 (I): H 7.656 7.656 6.921 0.735 RESID 29 (L): N 126.371 126.371 120.358 6.013 RESID 29 (L): HA 5.405 5.405 4.735 0.670 RESID 29 (L): C 176.000 176.000 175.350 0.650 RESID 29 (L): CA 52.435 52.435 53.203 -0.768 RESID 29 (L): CB 41.776 41.776 46.027 -4.251 RESID 29 (L): H 8.920 8.920 8.362 0.558 RESID 30 (D): N 125.973 125.973 122.020 3.953 RESID 30 (D): HA 4.658 4.658 4.845 -0.187 RESID 30 (D): C 174.700 174.700 176.694 -1.994 RESID 30 (D): CA 52.633 52.633 52.403 0.230 RESID 30 (D): CB 40.606 40.606 44.240 -3.634 RESID 30 (D): H 9.230 9.230 9.483 -0.253 RESID 31 (K): N 116.128 116.128 120.920 -4.792 RESID 31 (K): HA 3.583 3.583 4.147 -0.564 RESID 31 (K): C 170.100 170.100 178.760 -8.660 RESID 31 (K): CA 60.769 60.769 59.360 1.409 RESID 31 (K): CB 33.070 33.070 32.326 0.744 RESID 31 (K): H 8.140 8.140 8.672 -0.532 RESID 32 (L): N 120.781 120.781 119.377 1.404 RESID 32 (L): HA 4.126 4.126 4.036 0.090 RESID 32 (L): C 177.500 177.500 178.936 -1.436 RESID 32 (L): CA 57.668 57.668 58.664 -0.996 RESID 32 (L): CB 41.405 41.405 41.446 -0.041 RESID 32 (L): H 8.005 8.005 7.748 0.257 RESID 33 (E): N 124.356 124.356 120.105 4.251 RESID 33 (E): HA 4.113 4.113 4.208 -0.095 RESID 33 (E): CA 59.037 59.037 59.534 -0.497 RESID 33 (E): CB 31.189 31.189 29.102 2.087 RESID 33 (E): H 8.790 8.790 8.504 0.286 RESID 34 (F): N 118.327 118.327 121.854 -3.527 RESID 34 (F): HA 4.300 4.300 4.439 -0.139 RESID 34 (F): C 176.500 176.500 176.968 -0.468 RESID 34 (F): CA 59.766 59.766 59.240 0.526 RESID 34 (F): CB 36.975 36.975 39.519 -2.544 RESID 34 (F): H 9.487 9.487 8.440 1.047 RESID 35 (R): N 121.806 121.806 119.704 2.102 RESID 35 (R): HA 3.118 3.118 3.521 -0.403 RESID 35 (R): C 178.700 178.700 178.166 0.534 RESID 35 (R): CA 59.739 59.739 59.214 0.525 RESID 35 (R): CB 29.600 29.600 29.356 0.244 RESID 35 (R): H 7.099 7.099 8.429 -1.330 RESID 36 (S): N 115.789 115.789 116.040 -0.251 RESID 36 (S): HA 3.957 3.957 4.251 -0.294 RESID 36 (S): CA 61.673 61.673 61.189 0.484 RESID 36 (S): CB 62.650 62.650 62.941 -0.291 RESID 36 (S): H 7.690 7.690 8.022 -0.332 RESID 37 (C): N 123.683 123.683 121.594 2.089 RESID 37 (C): HA 2.067 2.067 2.902 -0.835 RESID 37 (C): CA 61.148 61.148 63.312 -2.164 RESID 37 (C): CB 26.027 26.027 26.555 -0.528 RESID 37 (C): H 7.528 7.528 7.892 -0.364 RESID 38 (L): N 117.642 117.642 118.041 -0.399 RESID 38 (L): HA 3.701 3.701 3.856 -0.155 RESID 38 (L): C 170.300 170.300 178.377 -8.077 RESID 38 (L): CA 58.198 58.198 57.206 0.993 RESID 38 (L): CB 41.143 41.143 40.735 0.408 RESID 38 (L): H 7.901 7.901 7.864 0.037 RESID 39 (S): N 115.268 115.268 115.788 -0.520 RESID 39 (S): HA 4.118 4.118 4.635 -0.517 RESID 39 (S): C 178.300 178.300 177.280 1.020 RESID 39 (S): CA 61.488 61.488 61.106 0.382 RESID 39 (S): CB 62.551 62.551 63.173 -0.622 RESID 39 (S): H 8.344 8.344 7.417 0.927 RESID 40 (S): N 119.842 119.842 118.867 0.975 RESID 40 (S): HA 4.253 4.253 4.284 -0.031 RESID 40 (S): C 175.800 175.800 175.955 -0.155 RESID 40 (S): CA 61.687 61.687 60.805 0.882 RESID 40 (S): CB 63.050 63.050 63.145 -0.095 RESID 40 (S): H 7.900 7.900 7.962 -0.062 RESID 41 (M): N 117.799 117.799 119.918 -2.119 RESID 41 (M): HA 4.427 4.427 4.458 -0.031 RESID 41 (M): C 176.200 176.200 176.167 0.033 RESID 41 (M): CA 56.154 56.154 56.246 -0.092 RESID 41 (M): CB 34.320 34.320 33.421 0.899 RESID 41 (M): H 7.364 7.364 8.033 -0.669 RESID 42 (G): N 107.942 107.942 107.068 0.874 RESID 42 (G): C 175.100 175.100 174.687 0.413 RESID 42 (G): CA 46.107 46.107 45.366 0.741 RESID 42 (G): H 7.741 7.741 7.643 0.098 RESID 43 (L): N 118.548 118.548 120.508 -1.960 RESID 43 (L): HA 4.192 4.192 4.559 -0.367 RESID 43 (L): C 176.200 176.200 177.581 -1.381 RESID 43 (L): CA 55.772 55.772 56.525 -0.753 RESID 43 (L): CB 43.192 43.192 43.087 0.105 RESID 43 (L): H 7.721 7.721 8.050 -0.329 RESID 44 (I): N 112.479 112.479 114.477 -1.998 RESID 44 (I): HA 4.327 4.327 4.862 -0.535 RESID 44 (I): C 174.200 174.200 174.334 -0.134 RESID 44 (I): CA 58.969 58.969 59.641 -0.672 RESID 44 (I): CB 41.218 41.218 39.829 1.389 RESID 44 (I): H 7.024 7.024 7.713 -0.690 RESID 45 (D): N 123.389 123.389 126.600 -3.211 RESID 45 (D): HA 4.513 4.513 5.006 -0.493 RESID 45 (D): C 176.000 176.000 175.926 0.074 RESID 45 (D): CA 54.284 54.284 52.319 1.965 RESID 45 (D): CB 41.201 41.201 45.003 -3.802 RESID 45 (D): H 8.424 8.424 8.453 -0.029 RESID 46 (I): N 121.098 121.098 126.691 -5.593 RESID 46 (I): HA 3.875 3.875 4.230 -0.355 RESID 46 (I): C 175.500 175.500 175.610 -0.110 RESID 46 (I): CA 61.644 61.644 60.117 1.527 RESID 46 (I): CB 38.912 38.912 36.390 2.522 RESID 46 (I): H 7.972 7.972 8.572 -0.600 RESID 47 (D): N 123.479 123.479 126.049 -2.570 RESID 47 (D): HA 4.530 4.530 4.525 0.005 RESID 47 (D): C 176.000 176.000 176.596 -0.596 RESID 47 (D): CA 53.801 53.801 56.355 -2.554 RESID 47 (D): CB 41.216 41.216 41.839 -0.623 RESID 47 (D): H 8.138 8.138 7.944 0.194 RESID 48 (F): N 122.260 122.260 120.851 1.409 RESID 48 (F): HA 4.534 4.534 4.777 -0.243 RESID 48 (F): C 176.400 176.400 174.551 1.849 RESID 48 (F): CA 58.067 58.067 56.682 1.385 RESID 48 (F): CB 39.188 39.188 39.904 -0.716 RESID 48 (F): H 8.174 8.174 8.270 -0.096 RESID 49 (T): N 115.040 115.040 120.267 -5.227 RESID 49 (T): HA 4.188 4.188 4.252 -0.064 RESID 49 (T): C 175.500 175.500 175.083 0.417 RESID 49 (T): CA 62.578 62.578 63.081 -0.504 RESID 49 (T): CB 69.866 69.866 68.769 1.097 RESID 49 (T): H 8.251 8.251 8.345 -0.094 RESID 50 (G): N 111.084 111.084 115.709 -4.625 RESID 50 (G): CA 45.502 45.502 44.883 0.619 RESID 50 (G): H 7.848 7.848 9.108 -1.260 RESID 51 (G): N 109.185 109.185 108.391 0.794 RESID 51 (G): CA 45.027 45.027 45.417 -0.390 RESID 51 (G): H 8.053 8.053 7.719 0.334 RESID 52 (E): N 121.293 121.293 120.667 0.626 RESID 52 (E): HA 4.180 4.180 4.109 0.071 RESID 52 (E): C 176.300 176.300 177.299 -0.999 RESID 52 (E): CA 56.886 56.886 58.658 -1.772 RESID 52 (E): CB 30.180 30.180 28.550 1.630 RESID 52 (E): H 8.283 8.283 8.509 -0.226 RESID 53 (D): N 123.950 123.950 119.814 4.136 RESID 53 (D): HA 4.619 4.619 4.332 0.287 RESID 53 (D): C 176.200 176.200 177.415 -1.215 RESID 53 (D): CA 54.205 54.205 57.170 -2.965 RESID 53 (D): CB 41.734 41.734 39.374 2.360 RESID 53 (D): H 8.653 8.653 8.462 0.191 RESID 54 (A): N 125.053 125.053 121.534 3.519 RESID 54 (A): HA 4.090 4.090 4.156 -0.066 RESID 54 (A): C 170.500 170.500 179.778 -9.278 RESID 54 (A): CA 55.025 55.025 54.269 0.756 RESID 54 (A): CB 18.681 18.681 18.509 0.172 RESID 54 (A): H 8.274 8.274 8.122 0.152 RESID 55 (Q): N 119.004 119.004 119.975 -0.971 RESID 55 (Q): HA 4.059 4.059 4.054 0.005 RESID 55 (Q): C 178.700 178.700 178.027 0.673 RESID 55 (Q): CA 58.824 58.824 59.004 -0.180 RESID 55 (Q): CB 28.216 28.216 28.783 -0.567 RESID 55 (Q): H 8.223 8.223 7.697 0.526 RESID 56 (Y): N 120.546 120.546 120.463 0.083 RESID 56 (Y): HA 4.151 4.151 4.133 0.018 RESID 56 (Y): C 176.600 176.600 177.811 -1.211 RESID 56 (Y): CA 60.802 60.802 59.614 1.188 RESID 56 (Y): CB 37.560 37.560 38.244 -0.684 RESID 56 (Y): H 8.210 8.210 8.315 -0.105 RESID 57 (D): N 119.988 119.988 119.250 0.738 RESID 57 (D): HA 3.835 3.835 4.466 -0.631 RESID 57 (D): C 178.100 178.100 178.488 -0.388 RESID 57 (D): CA 58.013 58.013 58.357 -0.344 RESID 57 (D): CB 40.070 40.070 40.356 -0.286 RESID 57 (D): H 8.399 8.399 8.555 -0.156 RESID 58 (A): N 120.051 120.051 122.441 -2.390 RESID 58 (A): HA 4.055 4.055 4.228 -0.173 RESID 58 (A): C 170.300 170.300 179.352 -9.052 RESID 58 (A): CA 55.069 55.069 55.025 0.044 RESID 58 (A): CB 17.960 17.960 18.555 -0.595 RESID 58 (A): H 7.311 7.311 8.226 -0.915 RESID 59 (I): N 120.713 120.713 119.283 1.430 RESID 59 (I): HA 3.673 3.673 3.702 -0.029 RESID 59 (I): C 177.900 177.900 177.654 0.246 RESID 59 (I): CA 65.433 65.433 65.165 0.268 RESID 59 (I): CB 38.891 38.891 38.257 0.634 RESID 59 (I): H 7.491 7.491 7.662 -0.171 RESID 60 (Y): N 120.054 120.054 120.388 -0.334 RESID 60 (Y): HA 3.616 3.616 4.038 -0.422 RESID 60 (Y): C 178.300 178.300 177.322 0.978 RESID 60 (Y): CA 62.789 62.789 62.115 0.674 RESID 60 (Y): CB 37.908 37.908 38.438 -0.530 RESID 60 (Y): H 8.579 8.579 8.964 -0.385 RESID 61 (N): N 118.196 118.196 116.707 1.489 RESID 61 (N): HA 4.069 4.069 4.251 -0.182 RESID 61 (N): C 177.400 177.400 176.697 0.703 RESID 61 (N): CA 56.137 56.137 56.327 -0.190 RESID 61 (N): CB 37.892 37.892 38.637 -0.745 RESID 61 (N): H 8.423 8.423 8.489 -0.066 RESID 62 (N): N 119.601 119.601 115.910 3.691 RESID 62 (N): HA 4.386 4.386 4.626 -0.240 RESID 62 (N): CA 55.792 55.792 55.174 0.618 RESID 62 (N): CB 38.785 38.785 39.214 -0.429 RESID 62 (N): H 7.842 7.842 7.618 0.224 RESID 63 (V): N 119.736 119.736 118.522 1.214 RESID 63 (V): HA 3.578 3.578 3.880 -0.302 RESID 63 (V): CA 65.435 65.435 64.355 1.080 RESID 63 (V): CB 31.940 31.940 32.833 -0.893 RESID 63 (V): H 8.236 8.236 7.824 0.412 RESID 64 (T): N 106.873 106.873 111.037 -4.164 RESID 64 (T): HA 3.741 3.741 4.637 -0.896 RESID 64 (T): C 176.700 176.700 174.178 2.522 RESID 64 (T): CA 63.553 63.553 60.514 3.039 RESID 64 (T): CB 69.964 69.964 69.402 0.562 RESID 64 (T): H 7.489 7.489 7.666 -0.177 RESID 65 (K): N 117.048 117.048 124.227 -7.179 RESID 65 (K): HA 3.834 3.834 4.477 -0.643 RESID 65 (K): C 176.900 176.900 176.247 0.653 RESID 65 (K): CA 57.080 57.080 54.819 2.261 RESID 65 (K): CB 30.114 30.114 32.077 -1.963 RESID 65 (K): H 7.486 7.486 9.146 -1.660 RESID 66 (G): N 105.864 105.864 107.266 -1.402 RESID 66 (G): C 175.300 175.300 173.755 1.545 RESID 66 (G): CA 45.113 45.113 44.931 0.182 RESID 66 (G): H 7.916 7.916 8.159 -0.243 RESID 67 (E): N 120.432 120.432 120.138 0.294 RESID 67 (E): HA 4.199 4.199 4.397 -0.198 RESID 67 (E): C 175.900 175.900 175.781 0.119 RESID 67 (E): CA 56.148 56.148 55.452 0.696 RESID 67 (E): CB 30.096 30.096 30.297 -0.201 RESID 67 (E): H 7.497 7.497 8.111 -0.614 RESID 68 (N): N 119.053 119.053 118.847 0.206 RESID 68 (N): HA 4.684 4.684 5.059 -0.375 RESID 68 (N): C 174.600 174.600 174.943 -0.343 RESID 68 (N): CA 53.020 53.020 52.584 0.436 RESID 68 (N): CB 37.355 37.355 39.995 -2.640 RESID 68 (N): H 8.575 8.575 8.406 0.169 RESID 69 (G): N 110.097 110.097 113.323 -3.226 RESID 69 (G): C 171.800 171.800 172.920 -1.120 RESID 69 (G): CA 43.903 43.903 44.647 -0.744 RESID 69 (G): H 7.195 7.195 8.779 -1.584 RESID 70 (V): N 121.816 121.816 118.193 3.623 RESID 70 (V): HA 3.542 3.542 4.298 -0.756 RESID 70 (V): C 175.200 175.200 174.806 0.394 RESID 70 (V): CA 62.807 62.807 60.126 2.681 RESID 70 (V): CB 32.625 32.625 30.103 2.522 RESID 70 (V): H 9.166 9.166 8.402 0.764 RESID 71 (S): N 124.469 124.469 120.479 3.990 RESID 71 (S): HA 4.719 4.719 4.401 0.318 RESID 71 (S): C 174.700 174.700 175.459 -0.759 RESID 71 (S): CA 56.645 56.645 57.111 -0.466 RESID 71 (S): CB 65.072 65.072 64.941 0.131 RESID 71 (S): H 8.748 8.748 7.800 0.948 RESID 72 (F): N 123.011 123.011 119.677 3.334 RESID 72 (F): HA 3.637 3.637 4.433 -0.796 RESID 72 (F): C 176.800 176.800 177.670 -0.870 RESID 72 (F): CA 61.722 61.722 61.539 0.183 RESID 72 (F): CB 38.009 38.009 38.818 -0.809 RESID 72 (F): H 9.167 9.167 8.817 0.350 RESID 73 (D): N 116.787 116.787 119.117 -2.330 RESID 73 (D): HA 3.941 3.941 4.480 -0.539 RESID 73 (D): C 178.900 178.900 177.579 1.321 RESID 73 (D): CA 57.564 57.564 56.999 0.564 RESID 73 (D): CB 40.400 40.400 39.901 0.499 RESID 73 (D): H 8.256 8.256 8.025 0.231 RESID 74 (N): N 119.445 119.445 119.761 -0.316 RESID 74 (N): HA 4.452 4.452 4.439 0.013 RESID 74 (N): C 177.600 177.600 177.597 0.003 RESID 74 (N): CA 55.282 55.282 56.873 -1.591 RESID 74 (N): CB 37.071 37.071 38.145 -1.074 RESID 74 (N): H 7.566 7.566 8.256 -0.690 RESID 75 (Y): N 125.730 125.730 120.623 5.107 RESID 75 (Y): HA 3.835 3.835 4.176 -0.341 RESID 75 (Y): C 176.200 176.200 177.428 -1.228 RESID 75 (Y): CA 62.040 62.040 62.034 0.006 RESID 75 (Y): CB 38.956 38.956 38.712 0.244 RESID 75 (Y): H 8.566 8.566 8.604 -0.038 RESID 76 (V): N 119.563 119.563 118.775 0.788 RESID 76 (V): HA 2.514 2.514 3.589 -1.075 RESID 76 (V): C 177.100 177.100 177.840 -0.740 RESID 76 (V): CA 66.698 66.698 66.286 0.412 RESID 76 (V): CB 31.477 31.477 31.283 0.194 RESID 76 (V): H 8.183 8.183 7.702 0.481 RESID 77 (Q): N 116.604 116.604 120.930 -4.326 RESID 77 (Q): HA 3.666 3.666 3.925 -0.259 RESID 77 (Q): C 177.700 177.700 177.917 -0.217 RESID 77 (Q): CA 58.942 58.942 59.551 -0.609 RESID 77 (Q): CB 28.026 28.026 28.642 -0.616 RESID 77 (Q): H 7.252 7.252 8.371 -1.119 RESID 78 (Y): N 119.637 119.637 121.004 -1.367 RESID 78 (Y): HA 4.089 4.089 4.259 -0.170 RESID 78 (Y): C 177.300 177.300 177.873 -0.573 RESID 78 (Y): CA 61.104 61.104 61.275 -0.171 RESID 78 (Y): CB 38.676 38.676 38.387 0.289 RESID 78 (Y): H 7.546 7.546 8.025 -0.479 RESID 79 (M): N 117.108 117.108 117.719 -0.611 RESID 79 (M): HA 3.733 3.733 3.931 -0.198 RESID 79 (M): C 169.500 169.500 178.123 -8.623 RESID 79 (M): CA 55.881 55.881 56.547 -0.666 RESID 79 (M): CB 31.061 31.061 32.004 -0.943 RESID 79 (M): H 8.167 8.167 8.278 -0.111 RESID 80 (K): N 120.568 120.568 118.333 2.235 RESID 80 (K): HA 3.958 3.958 4.507 -0.549 RESID 80 (K): C 178.100 178.100 178.644 -0.544 RESID 80 (K): CA 58.844 58.844 58.363 0.481 RESID 80 (K): CB 32.027 32.027 31.962 0.065 RESID 80 (K): H 8.287 8.287 8.285 0.002 RESID 81 (E): N 119.434 119.434 119.643 -0.209 RESID 81 (E): HA 3.987 3.987 4.154 -0.167 RESID 81 (E): C 178.400 178.400 178.830 -0.430 RESID 81 (E): CA 58.205 58.205 58.603 -0.398 RESID 81 (E): CB 29.297 29.297 29.980 -0.682 RESID 81 (E): H 7.466 7.466 8.415 -0.949 RESID 82 (K): N 119.075 119.075 120.177 -1.102 RESID 82 (K): HA 3.944 3.944 4.009 -0.065 RESID 82 (K): CA 56.567 56.567 57.934 -1.367 RESID 82 (K): CB 31.055 31.055 31.878 -0.823 RESID 82 (K): H 7.665 7.665 7.714 -0.049 RESID 83 (N): N 118.984 118.984 117.691 1.293 RESID 83 (N): HA 4.533 4.533 4.450 0.083 RESID 83 (N): C 177.400 177.400 176.683 0.717 RESID 83 (N): CA 54.286 54.286 55.699 -1.413 RESID 83 (N): CB 39.094 39.094 38.425 0.669 RESID 83 (N): H 7.873 7.873 8.076 -0.203 RESID 84 (D): N 121.016 121.016 119.793 1.223 RESID 84 (D): HA 4.482 4.482 4.392 0.090 RESID 84 (D): CA 54.956 54.956 55.972 -1.016 RESID 84 (D): CB 40.994 40.994 41.000 -0.006 RESID 84 (D): H 7.934 7.934 7.728 0.206 RESID 85 (E): N 120.466 120.466 117.765 2.701 RESID 85 (E): HA 4.107 4.107 4.122 -0.015 RESID 85 (E): CA 56.722 56.722 56.768 -0.046 RESID 85 (E): CB 30.231 30.231 29.904 0.327 RESID 85 (E): H 7.866 7.866 7.456 0.410 RESID 86 (N): N 120.117 120.117 119.854 0.263 RESID 86 (N): HA 4.752 4.752 4.830 -0.078 RESID 86 (N): CA 51.239 51.239 51.187 0.052 RESID 86 (N): CB 38.680 38.680 39.089 -0.409 RESID 86 (N): H 8.025 8.025 7.467 0.558 RESID 87 (P): HA 4.358 4.358 4.488 -0.130 RESID 87 (P): CA 62.726 62.726 63.245 -0.519 RESID 87 (P): CB 31.865 31.865 32.354 -0.489 RESID 88 (S): N 117.728 117.728 117.765 -0.037 RESID 88 (S): CA 56.104 56.104 56.521 -0.417 RESID 88 (S): CB 63.529 63.529 62.861 0.668 RESID 88 (S): H 8.127 8.127 8.255 -0.128 RESID 89 (P): HA 4.118 4.118 4.257 -0.139 RESID 89 (P): C 178.100 178.100 178.080 0.020 RESID 89 (P): CA 65.267 65.267 64.702 0.565 RESID 89 (P): CB 31.768 31.768 31.458 0.310 RESID 90 (E): N 118.598 118.598 118.685 -0.087 RESID 90 (E): HA 4.013 4.013 4.134 -0.121 RESID 90 (E): C 178.500 178.500 178.860 -0.360 RESID 90 (E): CA 59.204 59.204 59.578 -0.374 RESID 90 (E): CB 29.188 29.188 28.584 0.604 RESID 90 (E): H 8.457 8.457 8.879 -0.422 RESID 91 (Q): N 120.629 120.629 120.569 0.060 RESID 91 (Q): HA 4.060 4.060 4.031 0.029 RESID 91 (Q): C 178.200 178.200 177.762 0.438 RESID 91 (Q): CA 57.928 57.928 58.632 -0.704 RESID 91 (Q): CB 28.938 28.938 28.593 0.345 RESID 91 (Q): H 7.823 7.823 7.707 0.116 RESID 92 (L): N 120.262 120.262 119.384 0.878 RESID 92 (L): HA 3.701 3.701 3.901 -0.200 RESID 92 (L): C 177.700 177.700 178.073 -0.373 RESID 92 (L): CA 57.184 57.184 57.523 -0.339 RESID 92 (L): CB 41.137 41.137 41.882 -0.745 RESID 92 (L): H 7.962 7.962 7.910 0.052 RESID 93 (N): N 117.378 117.378 114.352 3.026 RESID 93 (N): HA 4.401 4.401 5.073 -0.672 RESID 93 (N): C 177.600 177.600 176.623 0.977 RESID 93 (N): CA 56.630 56.630 55.556 1.074 RESID 93 (N): CB 38.732 38.732 39.085 -0.353 RESID 93 (N): H 8.258 8.258 8.067 0.191 RESID 94 (E): N 120.196 120.196 120.267 -0.071 RESID 94 (E): HA 4.032 4.032 4.432 -0.400 RESID 94 (E): C 178.800 178.800 178.405 0.395 RESID 94 (E): CA 59.097 59.097 57.874 1.223 RESID 94 (E): CB 29.446 29.446 30.135 -0.689 RESID 94 (E): H 7.732 7.732 7.666 0.066 RESID 95 (I): N 120.690 120.690 121.391 -0.701 RESID 95 (I): HA 3.746 3.746 3.712 0.034 RESID 95 (I): C 178.500 178.500 176.531 1.969 RESID 95 (I): CA 64.361 64.361 63.384 0.977 RESID 95 (I): CB 38.351 38.351 37.408 0.943 RESID 95 (I): H 7.655 7.655 8.192 -0.537 RESID 96 (F): N 119.593 119.593 117.677 1.916 RESID 96 (F): HA 4.208 4.208 3.847 0.361 RESID 96 (F): C 177.500 177.500 177.660 -0.160 RESID 96 (F): CA 58.841 58.841 61.236 -2.396 RESID 96 (F): CB 37.592 37.592 37.868 -0.276 RESID 96 (F): H 8.372 8.372 7.939 0.433 RESID 97 (S): N 113.979 113.979 113.274 0.705 RESID 97 (S): HA 4.131 4.131 4.279 -0.148 RESID 97 (S): C 175.900 175.900 176.088 -0.188 RESID 97 (S): CA 61.348 61.348 61.179 0.169 RESID 97 (S): CB 63.133 63.133 62.928 0.205 RESID 97 (S): H 8.066 8.066 8.686 -0.620 RESID 98 (T): N 114.590 114.590 118.384 -3.794 RESID 98 (T): HA 4.218 4.218 4.294 -0.076 RESID 98 (T): C 176.000 176.000 175.865 0.135 RESID 98 (T): CA 64.178 64.178 65.178 -1.000 RESID 98 (T): CB 69.359 69.359 69.676 -0.317 RESID 98 (T): H 7.558 7.558 7.658 -0.100 RESID 99 (I): N 119.971 119.971 120.868 -0.897 RESID 99 (I): HA 4.022 4.022 3.985 0.037 RESID 99 (I): C 176.200 176.200 176.672 -0.472 RESID 99 (I): CA 62.832 62.832 64.009 -1.177 RESID 99 (I): CB 38.723 38.723 38.446 0.277 RESID 99 (I): H 7.710 7.710 7.849 -0.139 RESID 100 (A): N 124.270 124.270 121.750 2.520 RESID 100 (A): HA 4.118 4.118 4.537 -0.419 RESID 100 (A): CA 52.661 52.661 51.375 1.286 RESID 100 (A): CB 18.923 18.923 18.505 0.418 RESID 100 (A): H 8.022 8.022 7.746 0.276 RESID 101 (A): N 121.274 121.274 121.849 -0.575 RESID 101 (A): HA 4.109 4.109 4.079 0.030 RESID 101 (A): CA 53.408 53.408 53.289 0.119 RESID 101 (A): CB 18.232 18.232 17.945 0.287 RESID 101 (A): H 7.453 7.453 7.640 -0.187 RESID 102 (G): N 108.895 108.895 111.344 -2.449 RESID 102 (G): C 174.400 174.400 174.431 -0.031 RESID 102 (G): CA 45.494 45.494 45.062 0.432 RESID 102 (G): H 8.505 8.505 8.885 -0.380 RESID 103 (K): N 120.273 120.273 120.709 -0.436 RESID 103 (K): HA 4.492 4.492 4.784 -0.292 RESID 103 (K): C 176.400 176.400 175.518 0.882 RESID 103 (K): CA 55.928 55.928 54.483 1.445 RESID 103 (K): CB 33.927 33.927 34.585 -0.658 RESID 103 (K): H 7.840 7.840 7.996 -0.156 RESID 104 (D): N 120.706 120.706 120.112 0.594 RESID 104 (D): HA 4.499 4.499 4.505 -0.006 RESID 104 (D): C 175.300 175.300 176.339 -1.039 RESID 104 (D): CA 54.989 54.989 55.679 -0.690 RESID 104 (D): CB 41.292 41.292 41.600 -0.308 RESID 104 (D): H 8.533 8.533 8.802 -0.269 RESID 105 (S): N 111.957 111.957 114.749 -2.792 RESID 105 (S): HA 4.798 4.798 5.106 -0.308 RESID 105 (S): C 174.400 174.400 173.493 0.907 RESID 105 (S): CA 57.085 57.085 57.457 -0.372 RESID 105 (S): CB 64.825 64.825 66.118 -1.293 RESID 105 (S): H 7.593 7.593 7.759 -0.166 RESID 106 (I): N 117.998 117.998 126.380 -8.382 RESID 106 (I): HA 4.881 4.881 4.596 0.285 RESID 106 (I): CA 58.828 58.828 59.665 -0.837 RESID 106 (I): CB 41.368 41.368 40.266 1.102 RESID 106 (I): H 8.603 8.603 9.172 -0.569 RESID 107 (T): HA 4.861 4.861 4.726 0.135 RESID 107 (T): CA 59.889 59.889 61.603 -1.714 RESID 107 (T): CB 72.297 72.297 70.191 2.106 RESID 108 (E): N 122.308 122.308 123.482 -1.174 RESID 108 (E): HA 3.977 3.977 4.073 -0.096 RESID 108 (E): CA 60.890 60.890 60.621 0.269 RESID 108 (E): CB 29.526 29.526 29.411 0.115 RESID 108 (E): H 9.466 9.466 8.884 0.582 RESID 109 (T): N 115.054 115.054 114.145 0.909 RESID 109 (T): HA 3.996 3.996 4.059 -0.063 RESID 109 (T): CA 66.447 66.447 66.917 -0.470 RESID 109 (T): CB 68.440 68.440 68.409 0.031 RESID 109 (T): H 8.056 8.056 8.477 -0.421 RESID 110 (D): N 122.782 122.782 122.287 0.495 RESID 110 (D): HA 4.239 4.239 4.617 -0.378 RESID 110 (D): CA 57.660 57.660 56.611 1.049 RESID 110 (D): CB 41.009 41.009 41.152 -0.143 RESID 110 (D): H 7.724 7.724 7.843 -0.119 RESID 111 (M): N 118.815 118.815 120.276 -1.461 RESID 111 (M): HA 3.697 3.697 4.089 -0.392 RESID 111 (M): CA 60.349 60.349 59.292 1.057 RESID 111 (M): CB 34.330 34.330 32.929 1.401 RESID 111 (M): H 7.838 7.838 8.336 -0.498 RESID 112 (Q): N 119.936 119.936 118.155 1.781 RESID 112 (Q): HA 4.003 4.003 3.978 0.025 RESID 112 (Q): CA 58.941 58.941 58.474 0.467 RESID 112 (Q): CB 28.308 28.308 27.913 0.395 RESID 112 (Q): H 8.306 8.306 8.552 -0.246 RESID 113 (K): N 122.060 122.060 121.248 0.812 RESID 113 (K): HA 3.978 3.978 4.058 -0.080 RESID 113 (K): CA 58.991 58.991 58.424 0.567 RESID 113 (K): CB 32.169 32.169 32.386 -0.217 RESID 113 (K): H 8.372 8.372 7.717 0.655 RESID 114 (A): N 119.673 119.673 120.772 -1.099 RESID 114 (A): HA 4.253 4.253 4.358 -0.105 RESID 114 (A): C 177.400 177.400 177.324 0.076 RESID 114 (A): CA 52.116 52.116 51.698 0.418 RESID 114 (A): CB 19.202 19.202 18.003 1.199 RESID 114 (A): H 7.403 7.403 7.528 -0.125 RESID 115 (G): N 131.200 131.200 107.655 23.545 RESID 115 (G): C 175.300 175.300 174.564 0.736 RESID 115 (G): CA 45.484 45.484 45.386 0.098 RESID 115 (G): H 7.735 7.735 7.458 0.277 RESID 116 (M): N 118.811 118.811 119.844 -1.033 RESID 116 (M): HA 4.225 4.225 4.443 -0.218 RESID 116 (M): C 175.600 175.600 176.036 -0.436 RESID 116 (M): CA 56.950 56.950 55.080 1.870 RESID 116 (M): CB 33.851 33.851 33.291 0.560 RESID 116 (M): H 7.489 7.489 7.403 0.086 RESID 117 (S): N 118.393 118.393 119.013 -0.620 RESID 117 (S): HA 4.374 4.374 4.424 -0.050 RESID 117 (S): C 174.800 174.800 175.581 -0.781 RESID 117 (S): CA 56.930 56.930 57.212 -0.282 RESID 117 (S): CB 65.623 65.623 64.854 0.769 RESID 117 (S): H 8.537 8.537 8.647 -0.110 RESID 118 (A): N 124.185 124.185 125.147 -0.962 RESID 118 (A): HA 3.946 3.946 4.088 -0.142 RESID 118 (A): C 170.200 170.200 179.419 -9.219 RESID 118 (A): CA 55.627 55.627 55.283 0.344 RESID 118 (A): CB 17.964 17.964 18.863 -0.899 RESID 118 (A): H 8.824 8.824 8.836 -0.012 RESID 119 (E): N 117.484 117.484 117.402 0.082 RESID 119 (E): HA 3.954 3.954 3.991 -0.037 RESID 119 (E): C 169.700 169.700 178.873 -9.173 RESID 119 (E): CA 60.016 60.016 59.309 0.707 RESID 119 (E): CB 28.990 28.990 28.934 0.056 RESID 119 (E): H 8.747 8.747 8.689 0.058 RESID 120 (Q): N 121.575 121.575 117.278 4.297 RESID 120 (Q): HA 3.932 3.932 4.227 -0.295 RESID 120 (Q): C 177.900 177.900 178.059 -0.159 RESID 120 (Q): CA 59.022 59.022 57.383 1.639 RESID 120 (Q): CB 28.870 28.870 29.124 -0.254 RESID 120 (Q): H 7.716 7.716 7.680 0.036 RESID 121 (I): N 120.829 120.829 121.717 -0.888 RESID 121 (I): HA 3.511 3.511 3.566 -0.055 RESID 121 (I): CA 65.948 65.948 65.653 0.295 RESID 121 (I): CB 38.026 38.026 37.711 0.315 RESID 121 (I): H 8.282 8.282 8.578 -0.296 RESID 122 (E): N 119.183 119.183 116.818 2.365 RESID 122 (E): HA 3.760 3.760 4.009 -0.249 RESID 122 (E): C 178.900 178.900 178.939 -0.039 RESID 122 (E): CA 59.188 59.188 58.127 1.062 RESID 122 (E): CB 28.963 28.963 28.982 -0.019 RESID 122 (E): H 8.192 8.192 8.441 -0.249 RESID 123 (Y): N 120.766 120.766 121.498 -0.732 RESID 123 (Y): HA 4.010 4.010 4.230 -0.220 RESID 123 (Y): C 177.700 177.700 177.458 0.242 RESID 123 (Y): CA 61.797 61.797 61.526 0.271 RESID 123 (Y): CB 37.919 37.919 38.688 -0.769 RESID 123 (Y): H 7.637 7.637 7.667 -0.030 RESID 124 (V): N 122.269 122.269 118.824 3.445 RESID 124 (V): HA 3.139 3.139 3.490 -0.351 RESID 124 (V): C 170.900 170.900 178.116 -7.216 RESID 124 (V): CA 67.172 67.172 66.436 0.736 RESID 124 (V): CB 31.308 31.308 30.911 0.397 RESID 124 (V): H 7.976 7.976 8.428 -0.452 RESID 125 (K): N 117.140 117.140 116.366 0.774 RESID 125 (K): HA 3.189 3.189 3.713 -0.524 RESID 125 (K): CA 58.878 58.878 58.163 0.715 RESID 125 (K): CB 32.179 32.179 31.975 0.204 RESID 125 (K): H 7.967 7.967 7.850 0.117 RESID 126 (A): N 118.076 118.076 119.924 -1.848 RESID 126 (A): HA 4.174 4.174 4.333 -0.159 RESID 126 (A): C 178.500 178.500 178.015 0.485 RESID 126 (A): CA 52.910 52.910 53.561 -0.651 RESID 126 (A): CB 19.425 19.425 19.414 0.011 RESID 126 (A): H 7.386 7.386 7.530 -0.144 RESID 127 (N): N 114.608 114.608 116.406 -1.798 RESID 127 (N): HA 4.647 4.647 4.649 -0.002 RESID 127 (N): C 173.900 173.900 175.158 -1.258 RESID 127 (N): CA 54.749 54.749 53.754 0.995 RESID 127 (N): CB 41.696 41.696 39.949 1.747 RESID 127 (N): H 7.276 7.276 7.794 -0.518 RESID 128 (L): N 122.909 122.909 122.050 0.859 RESID 128 (L): HA 4.529 4.529 4.782 -0.253 RESID 128 (L): CA 53.867 53.867 52.174 1.693 RESID 128 (L): CB 41.539 41.539 42.187 -0.648 RESID 128 (L): H 7.985 7.985 7.927 0.058 RESID 129 (P): HA 4.448 4.448 4.522 -0.074 RESID 129 (P): C 177.500 177.500 175.697 1.803 RESID 129 (P): CA 62.193 62.193 62.839 -0.646 RESID 129 (P): CB 32.142 32.142 32.401 -0.259 RESID 130 (Q): N 122.257 122.257 120.579 1.678 RESID 130 (Q): HA 4.110 4.110 4.235 -0.125 RESID 130 (Q): CA 56.201 56.201 55.142 1.059 RESID 130 (Q): CB 30.013 30.013 29.348 0.665 RESID 130 (Q): H 8.493 8.493 8.479 0.014 RESID 131 (K): N 125.905 125.905 125.050 0.855 RESID 131 (K): HA 4.181 4.181 4.449 -0.268 RESID 131 (K): C 176.400 176.400 176.800 -0.400 RESID 131 (K): CA 56.137 56.137 55.394 0.744 RESID 131 (K): CB 35.078 35.078 31.479 3.599 RESID 131 (K): H 8.180 8.180 7.921 0.259 RESID 132 (G): N 123.073 123.073 116.100 6.973 RESID 132 (G): H 8.071 8.071 8.660 -0.589 RESID 133 (D): CA 54.013 54.013 53.139 0.874 RESID 133 (D): CB 40.622 40.622 42.899 -2.277 RESID 134 (G): N 108.689 108.689 109.034 -0.345 RESID 134 (G): CA 45.194 45.194 44.694 0.500 RESID 134 (G): H 7.729 7.729 8.007 -0.278 RESID 135 (Y): HA 4.723 4.723 4.903 -0.180 RESID 135 (Y): C 175.300 175.300 175.901 -0.601 RESID 135 (Y): CA 58.138 58.138 58.226 -0.088 RESID 135 (Y): CB 40.943 40.943 38.694 2.249 RESID 136 (D): N 122.768 122.768 126.333 -3.565 RESID 136 (D): HA 4.547 4.547 4.584 -0.037 RESID 136 (D): C 175.100 175.100 177.022 -1.922 RESID 136 (D): CA 52.882 52.882 54.217 -1.335 RESID 136 (D): CB 41.308 41.308 40.922 0.385 RESID 136 (D): H 8.737 8.737 8.627 0.110 RESID 137 (Y): N 124.052 124.052 123.791 0.261 RESID 137 (Y): HA 4.218 4.218 4.455 -0.237 RESID 137 (Y): C 176.000 176.000 175.418 0.582 RESID 137 (Y): CA 58.786 58.786 58.546 0.240 RESID 137 (Y): CB 38.481 38.481 37.218 1.262 RESID 137 (Y): H 7.526 7.526 8.015 -0.489 RESID 138 (A): N 124.484 124.484 124.135 0.349 RESID 138 (A): HA 3.867 3.867 3.960 -0.093 RESID 138 (A): CA 54.520 54.520 54.302 0.218 RESID 138 (A): CB 18.142 18.142 17.384 0.758 RESID 138 (A): H 7.839 7.839 7.589 0.250 RESID 139 (A): N 119.418 119.418 121.104 -1.686 RESID 139 (A): HA 4.070 4.070 4.276 -0.206 RESID 139 (A): CA 53.304 53.304 54.851 -1.547 RESID 139 (A): CB 18.856 18.856 18.267 0.589 RESID 139 (A): H 7.632 7.632 8.189 -0.557 RESID 140 (W): N 119.411 119.411 119.548 -0.137 RESID 140 (W): HA 4.443 4.443 4.419 0.024 RESID 140 (W): C 169.900 169.900 177.362 -7.462 RESID 140 (W): CA 58.403 58.403 61.108 -2.705 RESID 140 (W): CB 30.053 30.053 29.582 0.471 RESID 140 (W): H 7.618 7.618 7.721 -0.103 RESID 141 (V): N 119.003 119.003 119.841 -0.838 RESID 141 (V): HA 3.788 3.788 3.299 0.489 RESID 141 (V): C 177.600 177.600 177.448 0.152 RESID 141 (V): CA 62.843 62.843 65.257 -2.414 RESID 141 (V): CB 32.438 32.438 32.024 0.414 RESID 141 (V): H 7.715 7.715 7.629 0.086 RESID 142 (K): N 123.396 123.396 117.625 5.771 RESID 142 (K): HA 4.183 4.183 4.343 -0.160 RESID 142 (K): CA 56.610 56.610 56.204 0.406 RESID 142 (K): CB 32.952 32.952 34.506 -1.554 RESID 142 (K): H 7.655 7.655 8.104 -0.449 RESID 143 (T): N 114.838 114.838 114.598 0.240 RESID 143 (T): HA 4.262 4.262 3.904 0.358 RESID 143 (T): CA 61.601 61.601 62.283 -0.682 RESID 143 (T): CB 69.843 69.843 68.006 1.837 RESID 143 (T): H 7.904 7.904 7.695 0.209 N HA C CA CB H RESID 3 (S): 0.063 ----- 1.605 -3.062 -1.504 -0.526 RESID 4 (S): 0.078 -0.261 -0.685 0.611 0.682 -0.318 RESID 5 (G): -4.918 ----- 2.212 -1.082 ----- -0.653 RESID 6 (V): -0.621 -0.034 ----- 0.342 -0.809 -0.025 RESID 7 (T): 2.777 -0.223 ----- 2.220 -0.054 0.007 RESID 8 (A): -3.029 -0.073 ----- -0.100 -0.746 -0.267 RESID 9 (E): 1.031 -0.050 -9.619 0.516 -0.167 0.207 RESID 10 (Q): 1.995 -0.505 -0.797 -0.415 0.047 0.090 RESID 11 (M): 1.402 -0.429 0.817 0.023 -0.676 0.266 RESID 12 (Q): -0.683 -0.187 0.516 0.266 -1.059 -0.060 RESID 13 (E): 1.480 -0.192 -8.802 1.498 -0.763 -0.459 RESID 14 (F): -1.201 0.742 1.873 -2.729 -1.039 -0.247 RESID 15 (K): 1.909 2.655 0.066 0.146 0.535 1.271 RESID 16 (Q): -1.213 0.213 -8.802 0.379 0.709 0.809 RESID 17 (S): 0.280 0.062 -1.914 -0.282 -0.187 -0.149 RESID 18 (F): 4.988 -1.186 -0.353 4.293 2.350 1.094 RESID 19 (D): -6.368 -0.072 0.084 -1.080 -0.068 0.073 RESID 20 (A): -1.368 -0.112 -9.079 0.109 -0.517 -0.254 RESID 21 (F): -0.193 -0.379 0.127 1.255 0.242 -0.272 RESID 22 (D): 2.285 -0.346 0.938 -1.878 -4.602 -0.179 RESID 23 (G): 2.310 ----- -0.746 1.549 ----- -1.135 RESID 24 (N): -5.592 -0.323 0.438 -1.803 -3.264 -0.999 RESID 25 (H): 0.697 -0.355 -0.483 -0.761 -0.558 -1.612 RESID 26 (D): -3.006 0.248 ----- -2.589 -0.449 -0.060 RESID 27 (G): 7.595 ----- 0.365 0.946 ----- 2.507 RESID 28 (I): 3.690 0.588 3.002 0.277 2.628 0.735 RESID 29 (L): 6.013 0.670 0.650 -0.768 -4.251 0.558 RESID 30 (D): 3.953 -0.187 -1.994 0.230 -3.634 -0.253 RESID 31 (K): -4.792 -0.564 -8.660 1.409 0.744 -0.532 RESID 32 (L): 1.404 0.090 -1.436 -0.996 -0.041 0.257 RESID 33 (E): 4.251 -0.095 ----- -0.497 2.087 0.286 RESID 34 (F): -3.527 -0.139 -0.468 0.526 -2.544 1.047 RESID 35 (R): 2.102 -0.403 0.534 0.525 0.244 -1.330 RESID 36 (S): -0.251 -0.294 ----- 0.484 -0.291 -0.332 RESID 37 (C): 2.089 -0.835 ----- -2.164 -0.528 -0.364 RESID 38 (L): -0.399 -0.155 -8.077 0.993 0.408 0.037 RESID 39 (S): -0.520 -0.517 1.020 0.382 -0.622 0.927 RESID 40 (S): 0.975 -0.031 -0.155 0.882 -0.095 -0.062 RESID 41 (M): -2.119 -0.031 0.033 -0.092 0.899 -0.669 RESID 42 (G): 0.874 ----- 0.413 0.741 ----- 0.098 RESID 43 (L): -1.960 -0.367 -1.381 -0.753 0.105 -0.329 RESID 44 (I): -1.998 -0.535 -0.134 -0.672 1.389 -0.690 RESID 45 (D): -3.211 -0.493 0.074 1.965 -3.802 -0.029 RESID 46 (I): -5.593 -0.355 -0.110 1.527 2.522 -0.600 RESID 47 (D): -2.570 0.005 -0.596 -2.554 -0.623 0.194 RESID 48 (F): 1.409 -0.243 1.849 1.385 -0.716 -0.096 RESID 49 (T): -5.227 -0.064 0.417 -0.504 1.097 -0.094 RESID 50 (G): -4.625 ----- ----- 0.619 ----- -1.260 RESID 51 (G): 0.794 ----- ----- -0.390 ----- 0.334 RESID 52 (E): 0.626 0.071 -0.999 -1.772 1.630 -0.226 RESID 53 (D): 4.136 0.287 -1.215 -2.965 2.360 0.191 RESID 54 (A): 3.519 -0.066 -9.278 0.756 0.172 0.152 RESID 55 (Q): -0.971 0.005 0.673 -0.180 -0.567 0.526 RESID 56 (Y): 0.083 0.018 -1.211 1.188 -0.684 -0.105 RESID 57 (D): 0.738 -0.631 -0.388 -0.344 -0.286 -0.156 RESID 58 (A): -2.390 -0.173 -9.052 0.044 -0.595 -0.915 RESID 59 (I): 1.430 -0.029 0.246 0.268 0.634 -0.171 RESID 60 (Y): -0.334 -0.422 0.978 0.674 -0.530 -0.385 RESID 61 (N): 1.489 -0.182 0.703 -0.190 -0.745 -0.066 RESID 62 (N): 3.691 -0.240 ----- 0.618 -0.429 0.224 RESID 63 (V): 1.214 -0.302 ----- 1.080 -0.893 0.412 RESID 64 (T): -4.164 -0.896 2.522 3.039 0.562 -0.177 RESID 65 (K): -7.179 -0.643 0.653 2.261 -1.963 -1.660 RESID 66 (G): -1.402 ----- 1.545 0.182 ----- -0.243 RESID 67 (E): 0.294 -0.198 0.119 0.696 -0.201 -0.614 RESID 68 (N): 0.206 -0.375 -0.343 0.436 -2.640 0.169 RESID 69 (G): -3.226 ----- -1.120 -0.744 ----- -1.584 RESID 70 (V): 3.623 -0.756 0.394 2.681 2.522 0.764 RESID 71 (S): 3.990 0.318 -0.759 -0.466 0.131 0.948 RESID 72 (F): 3.334 -0.796 -0.870 0.183 -0.809 0.350 RESID 73 (D): -2.330 -0.539 1.321 0.564 0.499 0.231 RESID 74 (N): -0.316 0.013 0.003 -1.591 -1.074 -0.690 RESID 75 (Y): 5.107 -0.341 -1.228 0.006 0.244 -0.038 RESID 76 (V): 0.788 -1.075 -0.740 0.412 0.194 0.481 RESID 77 (Q): -4.326 -0.259 -0.217 -0.609 -0.616 -1.119 RESID 78 (Y): -1.367 -0.170 -0.573 -0.171 0.289 -0.479 RESID 79 (M): -0.611 -0.198 -8.623 -0.666 -0.943 -0.111 RESID 80 (K): 2.235 -0.549 -0.544 0.481 0.065 0.002 RESID 81 (E): -0.209 -0.167 -0.430 -0.398 -0.682 -0.949 RESID 82 (K): -1.102 -0.065 ----- -1.367 -0.823 -0.049 RESID 83 (N): 1.293 0.083 0.717 -1.413 0.669 -0.203 RESID 84 (D): 1.223 0.090 ----- -1.016 -0.006 0.206 RESID 85 (E): 2.701 -0.015 ----- -0.046 0.327 0.410 RESID 86 (N): 0.263 -0.078 ----- 0.052 -0.409 0.558 RESID 87 (P): ----- -0.130 ----- -0.519 -0.489 ----- RESID 88 (S): -0.037 ----- ----- -0.417 0.668 -0.128 RESID 89 (P): ----- -0.139 0.020 0.565 0.310 ----- RESID 90 (E): -0.087 -0.121 -0.360 -0.374 0.604 -0.422 RESID 91 (Q): 0.060 0.029 0.438 -0.704 0.345 0.116 RESID 92 (L): 0.878 -0.200 -0.373 -0.339 -0.745 0.052 RESID 93 (N): 3.026 -0.672 0.977 1.074 -0.353 0.191 RESID 94 (E): -0.071 -0.400 0.395 1.223 -0.689 0.066 RESID 95 (I): -0.701 0.034 1.969 0.977 0.943 -0.537 RESID 96 (F): 1.916 0.361 -0.160 -2.396 -0.276 0.433 RESID 97 (S): 0.705 -0.148 -0.188 0.169 0.205 -0.620 RESID 98 (T): -3.794 -0.076 0.135 -1.000 -0.317 -0.100 RESID 99 (I): -0.897 0.037 -0.472 -1.177 0.277 -0.139 RESID 100 (A): 2.520 -0.419 ----- 1.286 0.418 0.276 RESID 101 (A): -0.575 0.030 ----- 0.119 0.287 -0.187 RESID 102 (G): -2.449 ----- -0.031 0.432 ----- -0.380 RESID 103 (K): -0.436 -0.292 0.882 1.445 -0.658 -0.156 RESID 104 (D): 0.594 -0.006 -1.039 -0.690 -0.308 -0.269 RESID 105 (S): -2.792 -0.308 0.907 -0.372 -1.293 -0.166 RESID 106 (I): -8.382 0.285 ----- -0.837 1.102 -0.569 RESID 107 (T): ----- 0.135 ----- -1.714 2.106 ----- RESID 108 (E): -1.174 -0.096 ----- 0.269 0.115 0.582 RESID 109 (T): 0.909 -0.063 ----- -0.470 0.031 -0.421 RESID 110 (D): 0.495 -0.378 ----- 1.049 -0.143 -0.119 RESID 111 (M): -1.461 -0.392 ----- 1.057 1.401 -0.498 RESID 112 (Q): 1.781 0.025 ----- 0.467 0.395 -0.246 RESID 113 (K): 0.812 -0.080 ----- 0.567 -0.217 0.655 RESID 114 (A): -1.099 -0.105 0.076 0.418 1.199 -0.125 RESID 115 (G): 23.545 ----- 0.736 0.098 ----- 0.277 RESID 116 (M): -1.033 -0.218 -0.436 1.870 0.560 0.086 RESID 117 (S): -0.620 -0.050 -0.781 -0.282 0.769 -0.110 RESID 118 (A): -0.962 -0.142 -9.219 0.344 -0.899 -0.012 RESID 119 (E): 0.082 -0.037 -9.173 0.707 0.056 0.058 RESID 120 (Q): 4.297 -0.295 -0.159 1.639 -0.254 0.036 RESID 121 (I): -0.888 -0.055 ----- 0.295 0.315 -0.296 RESID 122 (E): 2.365 -0.249 -0.039 1.062 -0.019 -0.249 RESID 123 (Y): -0.732 -0.220 0.242 0.271 -0.769 -0.030 RESID 124 (V): 3.445 -0.351 -7.216 0.736 0.397 -0.452 RESID 125 (K): 0.774 -0.524 ----- 0.715 0.204 0.117 RESID 126 (A): -1.848 -0.159 0.485 -0.651 0.011 -0.144 RESID 127 (N): -1.798 -0.002 -1.258 0.995 1.747 -0.518 RESID 128 (L): 0.859 -0.253 ----- 1.693 -0.648 0.058 RESID 129 (P): ----- -0.074 1.803 -0.646 -0.259 ----- RESID 130 (Q): 1.678 -0.125 ----- 1.059 0.665 0.014 RESID 131 (K): 0.855 -0.268 -0.400 0.744 3.599 0.259 RESID 132 (G): 6.973 ----- ----- ----- ----- -0.589 RESID 133 (D): ----- ----- ----- 0.874 -2.277 ----- RESID 134 (G): -0.345 ----- ----- 0.500 ----- -0.278 RESID 135 (Y): ----- -0.180 -0.601 -0.088 2.249 ----- RESID 136 (D): -3.565 -0.037 -1.922 -1.335 0.385 0.110 RESID 137 (Y): 0.261 -0.237 0.582 0.240 1.262 -0.489 RESID 138 (A): 0.349 -0.093 ----- 0.218 0.758 0.250 RESID 139 (A): -1.686 -0.206 ----- -1.547 0.589 -0.557 RESID 140 (W): -0.137 0.024 -7.462 -2.705 0.471 -0.103 RESID 141 (V): -0.838 0.489 0.152 -2.414 0.414 0.086 RESID 142 (K): 5.771 -0.160 ----- 0.406 -1.554 -0.449 RESID 143 (T): 0.240 0.358 ----- -0.682 1.837 0.209 DATA CS_STAT_INFO N RMS: 3.400 ppm Count: 135 Average Difference: -0.224 +/- 3.405 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 145 Average Difference: 0.116 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 3.254 ppm Count: 104 Average Difference: 0.973 +/- 3.120 ppm DATA CS_STAT_INFO CA RMS: 1.199 ppm Count: 141 Average Difference: -0.039 +/- 1.203 ppm DATA CS_STAT_INFO CB RMS: 1.279 ppm Count: 129 Average Difference: 0.054 +/- 1.283 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 135 Average Difference: 0.095 +/- 0.556 ppm